REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1tl8_1_A DATA FIRST_RESID 201 DATA SEQUENCE QKWKWWEEER YPEGIKWKFL EHKGPVFAPP YEPLPENVKF YYDGKVMKLS DATA SEQUENCE PKAEEVATFF AKMLDHEYTT KEIFRKNFFK DWRKEMTNEE KNIITNLSKC DATA SEQUENCE DFTQMSQYFK AQTEARKQMS KEEKLKIKEE NEKLLKEYGF CIMDNHKERI DATA SEQUENCE ANFKIEPPGL FRGRGNHPKM GMLKRRIMPE DIIINCSKDA KVPSPPPGHK DATA SEQUENCE WKEVRHDNKV TWLVSWTENI QGSIKYIMLN PSSRIKGEKD WQKYETARRL DATA SEQUENCE KKCVDKIRNQ YREDWKSKEM KVRQRAVALY FIDKLALRAG NEKEEGETAD DATA SEQUENCE TVGCCSLRVE HINLHPELDG QEYVVEFDFL GKDSIRYYNK VPVEKRVFKN DATA SEQUENCE LQLFMENKQP EDDLFDRLNT GILNKHLQDL MEGLTAKVFR TYNASITLQQ DATA SEQUENCE QLKELTAPDE NIPAKILSYN RANRAVAILC NHQRAPPKTF EKSMMNLQTK DATA SEQUENCE IDAKKEQLAD ARRDLKSAKA DAKVMKDAKT KKVVESKKKA VQRLEEQLMK DATA SEQUENCE LEVQATDREE NKQIALGTSK LNXLDPRITV AWCKKWGVPI EKIYNKTQRE DATA SEQUENCE KFAWAIDMAD EDYEF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 201 Q HA 0.000 nan 4.340 nan 0.000 0.214 201 Q C 0.000 176.073 176.000 0.122 0.000 1.003 201 Q CA 0.000 55.864 55.803 0.102 0.000 1.022 201 Q CB 0.000 28.819 28.738 0.135 0.000 1.108 202 K N 0.255 120.747 120.400 0.154 0.000 3.414 202 K HA -0.139 4.179 4.320 -0.003 0.000 0.277 202 K C -1.635 175.063 176.600 0.164 0.000 1.160 202 K CA 0.359 56.733 56.287 0.144 0.000 0.832 202 K CB -1.205 31.353 32.500 0.095 0.000 1.326 202 K HN 0.350 nan 8.250 nan 0.000 0.466 203 W N 4.220 125.500 121.300 -0.034 0.000 2.357 203 W HA 0.219 4.876 4.660 -0.004 0.000 0.317 203 W C -0.117 176.176 176.519 -0.377 0.000 1.101 203 W CA -1.005 56.248 57.345 -0.153 0.000 1.380 203 W CB 0.440 29.762 29.460 -0.230 0.000 1.266 203 W HN 0.006 nan 8.180 nan 0.000 0.419 204 K N 7.655 127.591 120.400 -0.773 0.000 2.183 204 K HA 0.012 4.330 4.320 -0.003 0.000 0.272 204 K C 1.119 176.698 176.600 -1.702 0.000 1.113 204 K CA -0.372 54.806 56.287 -1.848 0.000 0.949 204 K CB 0.020 31.685 32.500 -1.393 0.000 1.365 204 K HN 0.687 nan 8.250 nan 0.000 0.420 205 W N 1.961 122.286 121.300 -1.626 0.000 2.678 205 W HA -0.084 4.575 4.660 -0.003 0.000 0.256 205 W C 0.571 176.878 176.519 -0.354 0.000 1.280 205 W CA -0.206 56.428 57.345 -1.186 0.000 1.345 205 W CB -0.749 27.902 29.460 -1.349 0.000 1.118 205 W HN 0.586 nan 8.180 nan 0.000 0.629 206 W N 2.010 122.947 121.300 -0.605 0.000 2.825 206 W HA 0.153 4.811 4.660 -0.003 0.000 0.243 206 W C 1.364 177.879 176.519 -0.006 0.000 1.293 206 W CA 1.106 58.275 57.345 -0.293 0.000 1.403 206 W CB -1.026 27.898 29.460 -0.893 0.000 1.134 206 W HN -0.116 nan 8.180 nan 0.000 0.666 207 E N 0.638 120.706 120.200 -0.220 0.000 2.364 207 E HA -0.020 4.328 4.350 -0.003 0.000 0.196 207 E C 0.703 177.310 176.600 0.011 0.000 0.990 207 E CA 0.216 56.557 56.400 -0.099 0.000 0.886 207 E CB -0.017 29.530 29.700 -0.253 0.000 0.866 207 E HN 0.191 nan 8.360 nan 0.000 0.493 208 E N 1.753 121.969 120.200 0.027 0.000 2.408 208 E HA 0.040 4.388 4.350 -0.003 0.000 0.259 208 E C -0.063 176.605 176.600 0.114 0.000 1.110 208 E CA 0.194 56.654 56.400 0.101 0.000 0.929 208 E CB 0.594 30.403 29.700 0.181 0.000 0.971 208 E HN 0.124 nan 8.360 nan 0.000 0.438 209 E N 1.279 121.519 120.200 0.067 0.000 2.390 209 E HA 0.041 4.389 4.350 -0.003 0.000 0.261 209 E C 0.087 176.695 176.600 0.013 0.000 1.076 209 E CA -0.325 56.094 56.400 0.031 0.000 0.905 209 E CB 0.719 30.414 29.700 -0.008 0.000 0.984 209 E HN 0.219 nan 8.360 nan 0.000 0.427 210 R N 1.470 121.976 120.500 0.011 0.000 2.840 210 R HA 0.085 4.423 4.340 -0.003 0.000 0.282 210 R C -0.546 175.734 176.300 -0.034 0.000 1.133 210 R CA -0.039 56.075 56.100 0.023 0.000 1.208 210 R CB 0.210 30.513 30.300 0.005 0.000 1.160 210 R HN 0.476 nan 8.270 nan 0.000 0.576 211 Y N 0.347 120.662 120.300 0.026 0.000 2.360 211 Y HA 0.241 4.789 4.550 -0.003 0.000 0.337 211 Y C -1.664 174.231 175.900 -0.008 0.000 1.039 211 Y CA -2.468 55.645 58.100 0.021 0.000 1.109 211 Y CB 1.217 39.692 38.460 0.025 0.000 1.201 211 Y HN 0.344 nan 8.280 nan 0.000 0.458 212 P HA -0.063 nan 4.420 nan 0.000 0.257 212 P C -0.542 176.794 177.300 0.060 0.000 1.359 212 P CA 0.245 63.394 63.100 0.082 0.000 1.239 212 P CB -0.181 31.559 31.700 0.067 0.000 1.549 213 E N 2.657 122.877 120.200 0.035 0.000 2.768 213 E HA -0.272 4.076 4.350 -0.003 0.000 0.345 213 E C 1.279 177.864 176.600 -0.025 0.000 0.688 213 E CA 1.192 57.591 56.400 -0.002 0.000 1.238 213 E CB -0.522 29.169 29.700 -0.016 0.000 0.667 213 E HN 0.789 nan 8.360 nan 0.000 0.455 214 G N 3.109 111.878 108.800 -0.051 0.000 2.299 214 G HA2 -0.300 3.658 3.960 -0.003 0.000 0.237 214 G HA3 -0.300 3.658 3.960 -0.003 0.000 0.237 214 G C 0.096 174.914 174.900 -0.137 0.000 1.027 214 G CA 0.145 45.194 45.100 -0.084 0.000 0.619 214 G HN 0.505 nan 8.290 nan 0.000 0.513 215 I N 1.744 122.236 120.570 -0.129 0.000 2.315 215 I HA 0.452 4.620 4.170 -0.003 0.000 0.291 215 I C 1.100 177.015 176.117 -0.337 0.000 1.006 215 I CA -0.569 60.597 61.300 -0.225 0.000 1.265 215 I CB 1.723 39.650 38.000 -0.122 0.000 1.387 215 I HN -0.099 nan 8.210 nan 0.000 0.475 216 K N 6.086 126.195 120.400 -0.485 0.000 2.323 216 K HA 0.205 4.523 4.320 -0.003 0.000 0.197 216 K C -0.226 176.040 176.600 -0.556 0.000 1.043 216 K CA 0.613 56.616 56.287 -0.473 0.000 0.997 216 K CB 0.451 32.787 32.500 -0.273 0.000 0.807 216 K HN 0.741 nan 8.250 nan 0.000 0.497 217 W N -0.859 120.137 121.300 -0.506 0.000 2.937 217 W HA 0.407 5.064 4.660 -0.004 0.000 0.360 217 W C -0.129 176.296 176.519 -0.157 0.000 1.215 217 W CA -0.646 56.465 57.345 -0.390 0.000 1.183 217 W CB 0.331 29.678 29.460 -0.188 0.000 1.458 217 W HN -0.357 nan 8.180 nan 0.000 0.574 218 K N -0.278 120.421 120.400 0.498 0.000 2.443 218 K HA 0.207 4.525 4.320 -0.003 0.000 0.200 218 K C -0.511 176.460 176.600 0.618 0.000 1.278 218 K CA 0.258 56.808 56.287 0.438 0.000 0.925 218 K CB 1.353 34.065 32.500 0.353 0.000 1.225 218 K HN 0.187 nan 8.250 nan 0.000 0.514 219 F N 1.277 121.453 119.950 0.376 0.000 2.556 219 F HA 0.521 5.046 4.527 -0.003 0.000 0.314 219 F C -1.885 173.799 175.800 -0.193 0.000 1.106 219 F CA -1.308 56.768 58.000 0.126 0.000 0.911 219 F CB 1.696 40.731 39.000 0.059 0.000 1.190 219 F HN -0.264 nan 8.300 nan 0.000 0.448 220 L N 5.442 126.133 121.223 -0.887 0.000 2.611 220 L HA 0.451 4.789 4.340 -0.003 0.000 0.263 220 L C -1.660 174.780 176.870 -0.717 0.000 0.969 220 L CA -0.120 54.188 54.840 -0.888 0.000 0.894 220 L CB 1.681 42.813 42.059 -1.545 0.000 1.229 220 L HN 0.726 nan 8.230 nan 0.000 0.416 221 E N 3.252 123.198 120.200 -0.424 0.000 2.224 221 E HA 0.649 4.997 4.350 -0.003 0.000 0.265 221 E C -1.671 174.924 176.600 -0.009 0.000 0.878 221 E CA -0.589 55.662 56.400 -0.249 0.000 0.759 221 E CB 1.159 30.755 29.700 -0.173 0.000 1.164 221 E HN 0.790 nan 8.360 nan 0.000 0.414 222 H N 1.331 120.329 119.070 -0.120 0.000 2.954 222 H HA 0.362 4.916 4.556 -0.003 0.000 0.361 222 H C -0.335 174.990 175.328 -0.006 0.000 1.122 222 H CA -1.023 54.991 56.048 -0.056 0.000 1.217 222 H CB 1.149 30.869 29.762 -0.069 0.000 1.776 222 H HN 0.162 nan 8.280 nan 0.000 0.533 223 K N 2.319 122.740 120.400 0.034 0.000 2.664 223 K HA 0.105 4.423 4.320 -0.003 0.000 0.193 223 K C 0.771 177.508 176.600 0.228 0.000 1.028 223 K CA 1.018 57.347 56.287 0.070 0.000 1.005 223 K CB -0.692 31.794 32.500 -0.023 0.000 0.815 223 K HN 0.991 nan 8.250 nan 0.000 0.496 224 G N 1.924 110.821 108.800 0.163 0.000 2.615 224 G HA2 -0.218 3.740 3.960 -0.003 0.000 0.218 224 G HA3 -0.218 3.740 3.960 -0.003 0.000 0.218 224 G C -2.939 172.106 174.900 0.242 0.000 1.339 224 G CA -0.745 44.468 45.100 0.187 0.000 0.884 224 G HN 0.094 nan 8.290 nan 0.000 0.559 225 P HA 0.627 nan 4.420 nan 0.000 0.290 225 P C -0.597 176.462 177.300 -0.401 0.000 1.283 225 P CA -0.571 62.453 63.100 -0.127 0.000 0.869 225 P CB 2.033 33.589 31.700 -0.239 0.000 1.100 226 V N 2.980 122.663 119.914 -0.384 0.000 2.439 226 V HA 0.250 4.368 4.120 -0.003 0.000 0.282 226 V C 0.478 176.254 176.094 -0.529 0.000 1.039 226 V CA -0.203 61.809 62.300 -0.479 0.000 0.913 226 V CB 0.073 31.756 31.823 -0.233 0.000 0.983 226 V HN 0.377 nan 8.190 nan 0.000 0.460 227 F N 2.258 122.131 119.950 -0.129 0.000 2.368 227 F HA 0.612 5.137 4.527 -0.004 0.000 0.308 227 F C 0.938 176.673 175.800 -0.110 0.000 1.198 227 F CA -0.234 57.690 58.000 -0.126 0.000 1.130 227 F CB 0.465 39.397 39.000 -0.113 0.000 1.300 227 F HN 0.519 nan 8.300 nan 0.000 0.537 228 A N 1.674 124.566 122.820 0.120 0.000 2.354 228 A HA 0.445 4.763 4.320 -0.003 0.000 0.269 228 A C -2.290 175.339 177.584 0.075 0.000 1.109 228 A CA -1.454 50.610 52.037 0.044 0.000 0.800 228 A CB -0.751 18.263 19.000 0.023 0.000 1.045 228 A HN 0.442 nan 8.150 nan 0.000 0.489 229 P HA 0.123 nan 4.420 nan 0.000 0.262 229 P C -2.265 175.091 177.300 0.093 0.000 1.199 229 P CA -0.483 62.660 63.100 0.071 0.000 0.763 229 P CB -0.377 31.360 31.700 0.062 0.000 0.790 230 P HA -0.095 nan 4.420 nan 0.000 0.266 230 P C -0.443 176.937 177.300 0.133 0.000 1.193 230 P CA 0.011 63.172 63.100 0.101 0.000 0.770 230 P CB 0.385 32.124 31.700 0.066 0.000 0.836 231 Y N 1.675 122.013 120.300 0.064 0.000 2.569 231 Y HA 0.036 4.584 4.550 -0.003 0.000 0.332 231 Y C 0.564 176.504 175.900 0.068 0.000 1.120 231 Y CA 0.206 58.352 58.100 0.075 0.000 1.416 231 Y CB 0.202 38.700 38.460 0.063 0.000 1.210 231 Y HN 0.356 nan 8.280 nan 0.000 0.528 232 E N 8.856 128.669 120.200 -0.646 0.000 2.035 232 E HA 0.238 4.586 4.350 -0.003 0.000 0.271 232 E C -2.139 174.002 176.600 -0.764 0.000 0.953 232 E CA -1.993 54.108 56.400 -0.500 0.000 0.777 232 E CB 0.530 30.118 29.700 -0.186 0.000 1.104 232 E HN 0.608 nan 8.360 nan 0.000 0.408 233 P HA -0.102 nan 4.420 nan 0.000 0.272 233 P C -0.582 176.636 177.300 -0.137 0.000 1.239 233 P CA 0.150 63.076 63.100 -0.290 0.000 0.807 233 P CB 0.570 32.227 31.700 -0.070 0.000 0.951 234 L N 2.023 123.221 121.223 -0.043 0.000 2.326 234 L HA 0.351 4.689 4.340 -0.003 0.000 0.278 234 L C -1.742 175.026 176.870 -0.170 0.000 1.092 234 L CA -1.874 52.887 54.840 -0.132 0.000 0.810 234 L CB 0.294 42.294 42.059 -0.099 0.000 1.153 234 L HN 0.305 nan 8.230 nan 0.000 0.439 235 P HA 0.122 nan 4.420 nan 0.000 0.282 235 P C 0.033 177.228 177.300 -0.175 0.000 1.262 235 P CA -0.468 62.518 63.100 -0.189 0.000 0.773 235 P CB 1.183 32.768 31.700 -0.192 0.000 0.879 236 E N 3.180 123.316 120.200 -0.107 0.000 2.535 236 E HA -0.387 3.960 4.350 -0.003 0.000 0.249 236 E C 1.246 177.789 176.600 -0.094 0.000 1.106 236 E CA 2.512 58.863 56.400 -0.082 0.000 1.212 236 E CB -1.739 27.928 29.700 -0.054 0.000 1.058 236 E HN 0.643 nan 8.360 nan 0.000 0.469 237 N N 1.154 119.792 118.700 -0.103 0.000 2.550 237 N HA -0.078 4.660 4.740 -0.003 0.000 0.186 237 N C -0.051 175.390 175.510 -0.115 0.000 1.110 237 N CA 0.902 53.899 53.050 -0.089 0.000 0.912 237 N CB 0.119 38.566 38.487 -0.066 0.000 0.968 237 N HN 0.201 nan 8.380 nan 0.000 0.448 238 V N 2.111 121.914 119.914 -0.185 0.000 2.192 238 V HA 0.181 4.299 4.120 -0.003 0.000 0.264 238 V C 0.271 176.287 176.094 -0.131 0.000 1.155 238 V CA -0.814 61.367 62.300 -0.198 0.000 1.005 238 V CB 0.199 31.762 31.823 -0.433 0.000 1.201 238 V HN 0.113 nan 8.190 nan 0.000 0.468 239 K N 2.746 123.066 120.400 -0.134 0.000 2.168 239 K HA 0.484 4.801 4.320 -0.003 0.000 0.258 239 K C -0.694 175.773 176.600 -0.221 0.000 1.010 239 K CA -0.380 55.770 56.287 -0.228 0.000 0.929 239 K CB 1.622 33.880 32.500 -0.402 0.000 0.998 239 K HN 0.424 nan 8.250 nan 0.000 0.479 240 F N 1.887 121.614 119.950 -0.372 0.000 2.467 240 F HA 0.329 4.854 4.527 -0.004 0.000 0.336 240 F C -1.414 174.224 175.800 -0.269 0.000 1.123 240 F CA -0.885 56.979 58.000 -0.227 0.000 0.964 240 F CB 0.860 39.833 39.000 -0.045 0.000 1.136 240 F HN 0.354 nan 8.300 nan 0.000 0.447 241 Y N 6.276 126.177 120.300 -0.666 0.000 2.331 241 Y HA 0.388 4.936 4.550 -0.004 0.000 0.338 241 Y C -1.150 174.290 175.900 -0.767 0.000 0.992 241 Y CA -0.856 56.903 58.100 -0.569 0.000 1.121 241 Y CB 1.207 39.496 38.460 -0.285 0.000 1.184 241 Y HN 0.614 nan 8.280 nan 0.000 0.469 242 Y N 3.707 123.763 120.300 -0.407 0.000 2.341 242 Y HA 0.306 4.854 4.550 -0.004 0.000 0.338 242 Y C 0.433 176.272 175.900 -0.103 0.000 0.965 242 Y CA -1.268 56.667 58.100 -0.275 0.000 1.108 242 Y CB 1.002 39.376 38.460 -0.143 0.000 1.180 242 Y HN 0.832 nan 8.280 nan 0.000 0.458 243 D N 4.258 124.150 120.400 -0.847 0.000 3.012 243 D HA -0.216 4.422 4.640 -0.003 0.000 0.222 243 D C 1.083 177.216 176.300 -0.280 0.000 1.167 243 D CA 1.986 55.621 54.000 -0.609 0.000 0.854 243 D CB -1.109 39.321 40.800 -0.617 0.000 1.107 243 D HN 1.395 nan 8.370 nan 0.000 0.421 244 G N -0.644 108.023 108.800 -0.222 0.000 2.234 244 G HA2 -0.360 3.598 3.960 -0.003 0.000 0.260 244 G HA3 -0.360 3.598 3.960 -0.003 0.000 0.260 244 G C 0.311 175.165 174.900 -0.076 0.000 0.987 244 G CA 0.932 45.924 45.100 -0.181 0.000 0.625 244 G HN 0.480 nan 8.290 nan 0.000 0.532 245 K N 0.735 121.140 120.400 0.008 0.000 2.183 245 K HA 0.587 4.905 4.320 -0.003 0.000 0.274 245 K C 0.591 177.310 176.600 0.198 0.000 1.009 245 K CA -0.498 55.849 56.287 0.099 0.000 0.888 245 K CB 2.061 34.598 32.500 0.062 0.000 1.078 245 K HN 0.220 nan 8.250 nan 0.000 0.459 246 V N 4.075 124.131 119.914 0.237 0.000 2.452 246 V HA -0.009 4.109 4.120 -0.003 0.000 0.286 246 V C 0.248 176.361 176.094 0.032 0.000 0.995 246 V CA 0.389 62.730 62.300 0.070 0.000 1.116 246 V CB -0.606 31.233 31.823 0.027 0.000 0.954 246 V HN 0.730 nan 8.190 nan 0.000 0.473 247 M N 5.298 124.913 119.600 0.025 0.000 2.311 247 M HA 0.476 4.954 4.480 -0.003 0.000 0.325 247 M C -0.416 176.014 176.300 0.217 0.000 1.061 247 M CA -0.647 54.744 55.300 0.151 0.000 0.957 247 M CB 1.691 34.444 32.600 0.255 0.000 1.646 247 M HN 0.646 nan 8.290 nan 0.000 0.434 248 K N 4.962 125.439 120.400 0.129 0.000 2.265 248 K HA 0.574 4.892 4.320 -0.003 0.000 0.267 248 K C -1.645 174.999 176.600 0.074 0.000 0.994 248 K CA -0.485 55.857 56.287 0.092 0.000 0.860 248 K CB 1.028 33.550 32.500 0.038 0.000 1.099 248 K HN 0.708 nan 8.250 nan 0.000 0.448 249 L N 3.136 124.387 121.223 0.047 0.000 2.357 249 L HA 0.294 4.632 4.340 -0.003 0.000 0.273 249 L C 0.309 177.184 176.870 0.009 0.000 1.080 249 L CA -0.670 54.172 54.840 0.004 0.000 0.803 249 L CB 1.702 43.723 42.059 -0.064 0.000 1.174 249 L HN 0.768 nan 8.230 nan 0.000 0.443 250 S N 1.373 117.072 115.700 -0.002 0.000 2.568 250 S HA 0.118 4.586 4.470 -0.003 0.000 0.282 250 S C -1.869 172.742 174.600 0.020 0.000 1.338 250 S CA -0.966 57.236 58.200 0.005 0.000 1.045 250 S CB 0.644 63.836 63.200 -0.015 0.000 0.873 250 S HN 0.447 nan 8.310 nan 0.000 0.516 251 P HA -0.168 nan 4.420 nan 0.000 0.217 251 P C 1.360 178.659 177.300 -0.001 0.000 1.151 251 P CA 1.384 64.537 63.100 0.089 0.000 0.849 251 P CB 0.086 31.855 31.700 0.114 0.000 0.787 252 K N -0.577 119.814 120.400 -0.016 0.000 1.985 252 K HA -0.093 4.225 4.320 -0.003 0.000 0.210 252 K C 2.085 178.648 176.600 -0.061 0.000 1.047 252 K CA 1.667 57.927 56.287 -0.045 0.000 0.932 252 K CB -0.802 31.684 32.500 -0.023 0.000 0.716 252 K HN -0.038 nan 8.250 nan 0.000 0.439 253 A N 0.728 123.552 122.820 0.005 0.000 1.898 253 A HA -0.183 4.135 4.320 -0.003 0.000 0.216 253 A C 2.058 179.713 177.584 0.119 0.000 1.181 253 A CA 1.706 53.843 52.037 0.166 0.000 0.620 253 A CB -0.591 18.494 19.000 0.141 0.000 0.819 253 A HN 0.544 nan 8.150 nan 0.000 0.442 254 E N -0.173 120.012 120.200 -0.025 0.000 2.118 254 E HA -0.269 4.079 4.350 -0.003 0.000 0.195 254 E C 1.982 178.393 176.600 -0.316 0.000 0.992 254 E CA 1.423 57.767 56.400 -0.092 0.000 0.804 254 E CB -0.153 29.557 29.700 0.017 0.000 0.741 254 E HN 0.759 nan 8.360 nan 0.000 0.458 255 E N -0.167 119.650 120.200 -0.638 0.000 2.058 255 E HA -0.183 4.165 4.350 -0.003 0.000 0.194 255 E C 2.036 177.849 176.600 -1.311 0.000 0.997 255 E CA 1.522 57.121 56.400 -1.335 0.000 0.801 255 E CB 0.136 29.092 29.700 -1.239 0.000 0.746 255 E HN 0.174 nan 8.360 nan 0.000 0.450 256 V N 0.844 120.306 119.914 -0.753 0.000 2.759 256 V HA -0.176 3.942 4.120 -0.003 0.000 0.256 256 V C 2.232 178.005 176.094 -0.535 0.000 1.080 256 V CA 1.467 63.432 62.300 -0.557 0.000 1.101 256 V CB -0.389 31.320 31.823 -0.190 0.000 0.698 256 V HN 0.398 nan 8.190 nan 0.000 0.477 257 A N 0.918 123.429 122.820 -0.514 0.000 1.970 257 A HA -0.143 4.175 4.320 -0.003 0.000 0.216 257 A C 2.504 180.030 177.584 -0.096 0.000 1.170 257 A CA 1.903 53.748 52.037 -0.321 0.000 0.645 257 A CB -0.787 18.132 19.000 -0.136 0.000 0.816 257 A HN 0.600 nan 8.150 nan 0.000 0.447 258 T N -2.695 111.758 114.554 -0.168 0.000 2.788 258 T HA -0.147 4.201 4.350 -0.003 0.000 0.268 258 T C 1.576 176.249 174.700 -0.045 0.000 1.044 258 T CA 1.409 63.513 62.100 0.006 0.000 1.139 258 T CB -0.630 68.283 68.868 0.075 0.000 0.867 258 T HN 0.184 nan 8.240 nan 0.000 0.454 259 F N 0.844 120.746 119.950 -0.080 0.000 2.154 259 F HA 0.117 4.642 4.527 -0.004 0.000 0.301 259 F C 2.045 177.780 175.800 -0.109 0.000 1.087 259 F CA -0.178 57.772 58.000 -0.082 0.000 1.274 259 F CB -1.357 37.634 39.000 -0.015 0.000 1.009 259 F HN 0.208 nan 8.300 nan 0.000 0.485 260 F N 0.320 120.124 119.950 -0.243 0.000 2.219 260 F HA 0.149 4.673 4.527 -0.004 0.000 0.294 260 F C 2.327 177.875 175.800 -0.421 0.000 1.086 260 F CA 0.977 58.639 58.000 -0.563 0.000 1.330 260 F CB -0.587 37.647 39.000 -1.277 0.000 1.047 260 F HN -0.108 nan 8.300 nan 0.000 0.495 261 A N 0.420 123.141 122.820 -0.165 0.000 1.978 261 A HA -0.208 4.110 4.320 -0.003 0.000 0.220 261 A C 2.189 179.758 177.584 -0.025 0.000 1.170 261 A CA 1.818 53.856 52.037 0.002 0.000 0.636 261 A CB -0.634 18.570 19.000 0.339 0.000 0.810 261 A HN 0.457 nan 8.150 nan 0.000 0.448 262 K N -1.255 119.100 120.400 -0.075 0.000 2.155 262 K HA 0.066 4.384 4.320 -0.003 0.000 0.203 262 K C 1.522 178.025 176.600 -0.161 0.000 1.052 262 K CA 1.361 57.582 56.287 -0.110 0.000 0.948 262 K CB -0.155 32.236 32.500 -0.182 0.000 0.728 262 K HN 0.456 nan 8.250 nan 0.000 0.448 263 M N 0.762 120.228 119.600 -0.224 0.000 2.561 263 M HA 0.033 4.511 4.480 -0.003 0.000 0.238 263 M C 1.532 177.549 176.300 -0.471 0.000 1.131 263 M CA 0.183 55.322 55.300 -0.268 0.000 1.046 263 M CB 0.170 32.676 32.600 -0.157 0.000 1.532 263 M HN 0.041 nan 8.290 nan 0.000 0.497 264 L N 0.437 121.381 121.223 -0.464 0.000 2.127 264 L HA -0.258 4.079 4.340 -0.003 0.000 0.211 264 L C 1.656 178.320 176.870 -0.343 0.000 1.089 264 L CA 1.634 56.207 54.840 -0.445 0.000 0.757 264 L CB -0.309 41.590 42.059 -0.268 0.000 0.899 264 L HN 0.256 nan 8.230 nan 0.000 0.434 265 D N -1.409 118.795 120.400 -0.327 0.000 2.182 265 D HA -0.137 4.501 4.640 -0.003 0.000 0.201 265 D C 0.624 176.706 176.300 -0.363 0.000 0.986 265 D CA 0.875 54.684 54.000 -0.317 0.000 0.847 265 D CB -0.259 40.335 40.800 -0.343 0.000 0.942 265 D HN 0.482 nan 8.370 nan 0.000 0.467 266 H N 0.282 119.062 119.070 -0.485 0.000 2.707 266 H HA 0.042 4.596 4.556 -0.003 0.000 0.359 266 H C 1.343 176.327 175.328 -0.573 0.000 1.113 266 H CA -0.128 55.532 56.048 -0.645 0.000 1.422 266 H CB 1.298 30.303 29.762 -1.262 0.000 1.443 266 H HN -0.065 nan 8.280 nan 0.000 0.591 267 E N 2.632 122.682 120.200 -0.251 0.000 2.204 267 E HA -0.185 4.163 4.350 -0.003 0.000 0.194 267 E C 1.189 177.685 176.600 -0.172 0.000 0.989 267 E CA 0.727 57.025 56.400 -0.170 0.000 0.824 267 E CB 0.092 29.745 29.700 -0.078 0.000 0.756 267 E HN 0.779 nan 8.360 nan 0.000 0.477 268 Y N 0.153 120.317 120.300 -0.228 0.000 2.403 268 Y HA -0.078 4.471 4.550 -0.002 0.000 0.291 268 Y C 2.105 177.687 175.900 -0.530 0.000 1.143 268 Y CA 1.342 59.236 58.100 -0.342 0.000 1.257 268 Y CB -1.522 36.690 38.460 -0.412 0.000 0.984 268 Y HN -0.082 nan 8.280 nan 0.000 0.550 269 T N -2.534 111.728 114.554 -0.487 0.000 3.155 269 T HA -0.074 4.274 4.350 -0.003 0.000 0.264 269 T C 1.192 175.888 174.700 -0.007 0.000 1.160 269 T CA 1.047 62.889 62.100 -0.430 0.000 1.075 269 T CB -0.982 67.484 68.868 -0.670 0.000 0.921 269 T HN 0.651 nan 8.240 nan 0.000 0.533 270 T N -2.475 112.086 114.554 0.012 0.000 2.985 270 T HA 0.275 4.623 4.350 -0.003 0.000 0.254 270 T C 0.625 175.414 174.700 0.149 0.000 1.021 270 T CA -0.584 61.579 62.100 0.104 0.000 0.957 270 T CB 0.047 68.949 68.868 0.057 0.000 1.047 270 T HN 0.222 nan 8.240 nan 0.000 0.511 271 K N 2.209 122.706 120.400 0.162 0.000 2.448 271 K HA 0.120 4.438 4.320 -0.003 0.000 0.278 271 K C 0.954 177.713 176.600 0.265 0.000 1.009 271 K CA -0.214 56.191 56.287 0.198 0.000 0.995 271 K CB 0.847 33.474 32.500 0.212 0.000 0.917 271 K HN 0.171 nan 8.250 nan 0.000 0.481 272 E N 2.187 122.509 120.200 0.204 0.000 2.021 272 E HA -0.219 4.129 4.350 -0.003 0.000 0.200 272 E C 1.932 178.669 176.600 0.228 0.000 1.015 272 E CA 1.650 58.167 56.400 0.196 0.000 0.824 272 E CB -0.175 29.610 29.700 0.141 0.000 0.762 272 E HN 0.492 nan 8.360 nan 0.000 0.454 273 I N 0.550 121.246 120.570 0.209 0.000 2.145 273 I HA -0.290 3.878 4.170 -0.003 0.000 0.244 273 I C 2.387 178.652 176.117 0.247 0.000 1.075 273 I CA 1.304 62.723 61.300 0.199 0.000 1.332 273 I CB -0.513 37.595 38.000 0.180 0.000 1.033 273 I HN 0.061 nan 8.210 nan 0.000 0.410 274 F N 1.193 121.259 119.950 0.193 0.000 2.146 274 F HA -0.176 4.349 4.527 -0.003 0.000 0.298 274 F C 2.637 178.639 175.800 0.337 0.000 1.096 274 F CA 1.540 59.685 58.000 0.242 0.000 1.275 274 F CB -0.111 39.024 39.000 0.225 0.000 1.008 274 F HN -0.130 nan 8.300 nan 0.000 0.480 275 R N -0.083 120.749 120.500 0.554 0.000 2.153 275 R HA -0.088 4.250 4.340 -0.003 0.000 0.218 275 R C 2.160 178.697 176.300 0.395 0.000 1.072 275 R CA 1.079 57.490 56.100 0.520 0.000 0.990 275 R CB -0.263 30.298 30.300 0.435 0.000 0.889 275 R HN 0.245 nan 8.270 nan 0.000 0.452 276 K N 1.366 121.939 120.400 0.288 0.000 1.973 276 K HA -0.123 4.195 4.320 -0.003 0.000 0.210 276 K C 1.545 178.265 176.600 0.201 0.000 1.045 276 K CA 1.825 58.249 56.287 0.227 0.000 0.937 276 K CB -0.052 32.548 32.500 0.166 0.000 0.721 276 K HN 0.148 nan 8.250 nan 0.000 0.438 277 N N -0.307 118.477 118.700 0.140 0.000 2.025 277 N HA -0.203 4.535 4.740 -0.003 0.000 0.194 277 N C 1.758 177.293 175.510 0.042 0.000 1.044 277 N CA 1.493 54.582 53.050 0.064 0.000 0.851 277 N CB -0.325 38.174 38.487 0.020 0.000 1.036 277 N HN 0.135 nan 8.380 nan 0.000 0.422 278 F N 1.539 121.457 119.950 -0.053 0.000 2.043 278 F HA -0.284 4.240 4.527 -0.004 0.000 0.297 278 F C 2.080 177.944 175.800 0.107 0.000 1.118 278 F CA 1.453 59.433 58.000 -0.032 0.000 1.202 278 F CB -0.756 38.203 39.000 -0.069 0.000 0.965 278 F HN 0.009 nan 8.300 nan 0.000 0.482 279 F N 1.378 121.183 119.950 -0.241 0.000 2.126 279 F HA -0.188 4.336 4.527 -0.005 0.000 0.299 279 F C 2.569 178.284 175.800 -0.141 0.000 1.096 279 F CA 2.295 60.191 58.000 -0.174 0.000 1.255 279 F CB -0.739 38.321 39.000 0.100 0.000 0.997 279 F HN 0.062 nan 8.300 nan 0.000 0.479 280 K N -0.120 120.191 120.400 -0.147 0.000 2.063 280 K HA -0.214 4.104 4.320 -0.003 0.000 0.208 280 K C 1.558 178.011 176.600 -0.245 0.000 1.048 280 K CA 2.034 58.220 56.287 -0.169 0.000 0.928 280 K CB -0.308 32.171 32.500 -0.036 0.000 0.713 280 K HN 0.162 nan 8.250 nan 0.000 0.442 281 D N -0.918 119.341 120.400 -0.235 0.000 2.317 281 D HA -0.090 4.548 4.640 -0.003 0.000 0.211 281 D C 1.160 177.336 176.300 -0.207 0.000 0.966 281 D CA 0.377 54.261 54.000 -0.193 0.000 0.876 281 D CB 0.014 40.736 40.800 -0.131 0.000 0.927 281 D HN 0.372 nan 8.370 nan 0.000 0.519 282 W N 1.585 122.497 121.300 -0.647 0.000 2.481 282 W HA 0.052 4.710 4.660 -0.005 0.000 0.293 282 W C 1.778 177.994 176.519 -0.506 0.000 1.201 282 W CA 0.417 57.386 57.345 -0.627 0.000 1.328 282 W CB -0.181 28.743 29.460 -0.894 0.000 1.112 282 W HN -0.235 nan 8.180 nan 0.000 0.546 283 R N 0.916 121.041 120.500 -0.624 0.000 2.096 283 R HA -0.190 4.148 4.340 -0.003 0.000 0.240 283 R C 2.014 178.102 176.300 -0.353 0.000 1.139 283 R CA 1.827 57.567 56.100 -0.600 0.000 0.952 283 R CB -0.971 29.006 30.300 -0.539 0.000 0.854 283 R HN 0.282 nan 8.270 nan 0.000 0.436 284 K N 0.475 120.720 120.400 -0.258 0.000 2.063 284 K HA -0.164 4.154 4.320 -0.003 0.000 0.208 284 K C 1.580 178.101 176.600 -0.131 0.000 1.048 284 K CA 1.406 57.594 56.287 -0.163 0.000 0.928 284 K CB -0.071 32.354 32.500 -0.125 0.000 0.713 284 K HN 0.012 nan 8.250 nan 0.000 0.442 285 E N 0.031 120.167 120.200 -0.106 0.000 2.463 285 E HA 0.097 4.445 4.350 -0.003 0.000 0.191 285 E C -0.182 176.368 176.600 -0.083 0.000 1.083 285 E CA 0.307 56.674 56.400 -0.054 0.000 0.872 285 E CB 0.086 29.797 29.700 0.017 0.000 0.966 285 E HN 0.209 nan 8.360 nan 0.000 0.491 286 M N -0.163 119.332 119.600 -0.175 0.000 2.478 286 M HA 0.242 4.720 4.480 -0.003 0.000 0.327 286 M C 0.672 176.876 176.300 -0.159 0.000 1.187 286 M CA -0.595 54.577 55.300 -0.213 0.000 1.022 286 M CB 1.643 34.017 32.600 -0.376 0.000 1.629 286 M HN -0.010 nan 8.290 nan 0.000 0.461 287 T N -1.353 113.121 114.554 -0.134 0.000 2.801 287 T HA 0.214 4.562 4.350 -0.003 0.000 0.324 287 T C 0.609 175.242 174.700 -0.112 0.000 1.088 287 T CA -0.310 61.730 62.100 -0.101 0.000 0.975 287 T CB 0.299 69.122 68.868 -0.074 0.000 1.316 287 T HN 0.635 nan 8.240 nan 0.000 0.533 288 N N -0.171 118.477 118.700 -0.086 0.000 2.405 288 N HA 0.116 4.854 4.740 -0.003 0.000 0.175 288 N C 1.746 177.207 175.510 -0.081 0.000 1.051 288 N CA 0.325 53.326 53.050 -0.083 0.000 0.899 288 N CB -0.100 38.349 38.487 -0.063 0.000 1.000 288 N HN 0.689 nan 8.380 nan 0.000 0.451 289 E N 0.705 120.861 120.200 -0.073 0.000 2.152 289 E HA -0.081 4.267 4.350 -0.003 0.000 0.192 289 E C 1.388 177.931 176.600 -0.095 0.000 0.983 289 E CA 0.880 57.241 56.400 -0.064 0.000 0.818 289 E CB 0.056 29.728 29.700 -0.046 0.000 0.758 289 E HN 0.443 nan 8.360 nan 0.000 0.467 290 E N 0.694 120.819 120.200 -0.125 0.000 2.051 290 E HA -0.064 4.284 4.350 -0.003 0.000 0.189 290 E C 1.727 178.181 176.600 -0.242 0.000 0.979 290 E CA 0.642 56.927 56.400 -0.191 0.000 0.803 290 E CB 0.068 29.642 29.700 -0.210 0.000 0.761 290 E HN 0.040 nan 8.360 nan 0.000 0.451 291 K N 0.653 120.926 120.400 -0.211 0.000 2.442 291 K HA -0.058 4.260 4.320 -0.003 0.000 0.198 291 K C 1.417 177.931 176.600 -0.144 0.000 1.042 291 K CA 0.451 56.616 56.287 -0.204 0.000 0.958 291 K CB 0.082 32.480 32.500 -0.169 0.000 0.766 291 K HN 0.044 nan 8.250 nan 0.000 0.474 292 N N 0.725 119.350 118.700 -0.125 0.000 2.258 292 N HA 0.019 4.757 4.740 -0.003 0.000 0.183 292 N C 1.815 177.269 175.510 -0.093 0.000 1.029 292 N CA 0.840 53.839 53.050 -0.084 0.000 0.857 292 N CB 0.027 38.477 38.487 -0.063 0.000 1.008 292 N HN 0.093 nan 8.380 nan 0.000 0.433 293 I N 0.927 121.410 120.570 -0.145 0.000 2.235 293 I HA -0.056 4.112 4.170 -0.003 0.000 0.241 293 I C 0.421 176.262 176.117 -0.461 0.000 1.085 293 I CA 0.701 61.882 61.300 -0.199 0.000 1.378 293 I CB -0.115 37.780 38.000 -0.175 0.000 1.076 293 I HN -0.078 nan 8.210 nan 0.000 0.415 294 I N 2.377 122.600 120.570 -0.578 0.000 2.278 294 I HA -0.036 4.132 4.170 -0.003 0.000 0.300 294 I C 1.598 177.628 176.117 -0.145 0.000 1.174 294 I CA -0.068 60.832 61.300 -0.666 0.000 1.347 294 I CB 0.241 37.892 38.000 -0.582 0.000 1.473 294 I HN 0.295 nan 8.210 nan 0.000 0.595 295 T N 1.721 116.276 114.554 0.001 0.000 2.851 295 T HA -0.023 4.325 4.350 -0.003 0.000 0.262 295 T C 0.673 175.459 174.700 0.142 0.000 1.043 295 T CA 0.577 62.754 62.100 0.128 0.000 1.140 295 T CB -0.322 68.613 68.868 0.112 0.000 0.872 295 T HN 0.649 nan 8.240 nan 0.000 0.446 296 N N -0.134 118.556 118.700 -0.017 0.000 2.545 296 N HA 0.513 5.251 4.740 -0.003 0.000 0.289 296 N C 0.339 175.510 175.510 -0.565 0.000 1.279 296 N CA -1.012 51.752 53.050 -0.476 0.000 0.824 296 N CB 1.229 39.613 38.487 -0.172 0.000 1.395 296 N HN 0.026 nan 8.380 nan 0.000 0.526 297 L N -0.046 120.758 121.223 -0.698 0.000 2.168 297 L HA 0.276 4.614 4.340 -0.003 0.000 0.203 297 L C 1.373 178.385 176.870 0.236 0.000 1.078 297 L CA 1.408 56.251 54.840 0.006 0.000 0.780 297 L CB -0.904 41.234 42.059 0.131 0.000 0.939 297 L HN 0.722 nan 8.230 nan 0.000 0.451 298 S N -0.586 115.174 115.700 0.100 0.000 2.488 298 S HA -0.181 4.287 4.470 -0.003 0.000 0.246 298 S C 1.672 176.341 174.600 0.115 0.000 0.992 298 S CA 1.253 59.534 58.200 0.134 0.000 0.963 298 S CB -0.495 62.745 63.200 0.067 0.000 0.754 298 S HN 0.479 nan 8.310 nan 0.000 0.519 299 K N -0.019 120.450 120.400 0.115 0.000 2.387 299 K HA 0.240 4.557 4.320 -0.003 0.000 0.203 299 K C -0.584 175.997 176.600 -0.031 0.000 1.030 299 K CA -0.213 56.058 56.287 -0.026 0.000 1.099 299 K CB 0.389 32.790 32.500 -0.165 0.000 0.863 299 K HN 0.343 nan 8.250 nan 0.000 0.529 300 C N 0.718 120.134 119.300 0.192 0.000 2.370 300 C HA 0.342 4.800 4.460 -0.003 0.000 0.354 300 C C -0.007 174.932 174.990 -0.085 0.000 1.218 300 C CA -1.124 57.945 59.018 0.085 0.000 2.154 300 C CB 0.868 28.820 27.740 0.353 0.000 2.391 300 C HN 0.310 nan 8.230 nan 0.000 0.540 301 D N -0.045 120.155 120.400 -0.334 0.000 2.464 301 D HA 0.430 5.068 4.640 -0.003 0.000 0.243 301 D C -0.039 176.271 176.300 0.017 0.000 1.104 301 D CA -0.500 53.453 54.000 -0.079 0.000 0.883 301 D CB 0.183 40.964 40.800 -0.032 0.000 1.050 301 D HN 0.443 nan 8.370 nan 0.000 0.524 302 F N 0.768 120.950 119.950 0.386 0.000 2.743 302 F HA 0.001 4.526 4.527 -0.003 0.000 0.297 302 F C 2.641 178.621 175.800 0.301 0.000 1.131 302 F CA 0.527 58.783 58.000 0.426 0.000 1.426 302 F CB -0.348 38.917 39.000 0.441 0.000 1.116 302 F HN 0.357 nan 8.300 nan 0.000 0.583 303 T N -1.875 112.911 114.554 0.387 0.000 2.751 303 T HA -0.335 4.013 4.350 -0.003 0.000 0.268 303 T C 1.858 176.697 174.700 0.232 0.000 1.045 303 T CA 1.661 63.916 62.100 0.259 0.000 1.142 303 T CB -0.381 68.596 68.868 0.182 0.000 0.851 303 T HN 0.353 nan 8.240 nan 0.000 0.474 304 Q N 0.121 120.073 119.800 0.254 0.000 2.096 304 Q HA 0.070 4.408 4.340 -0.003 0.000 0.197 304 Q C 2.541 178.653 176.000 0.187 0.000 0.964 304 Q CA 1.257 57.182 55.803 0.204 0.000 0.838 304 Q CB -0.172 28.689 28.738 0.205 0.000 0.906 304 Q HN 0.664 nan 8.270 nan 0.000 0.444 305 M N -0.640 119.114 119.600 0.257 0.000 2.099 305 M HA -0.142 4.336 4.480 -0.003 0.000 0.262 305 M C 2.440 178.926 176.300 0.310 0.000 1.067 305 M CA 1.226 56.684 55.300 0.264 0.000 1.124 305 M CB -0.531 32.330 32.600 0.435 0.000 1.353 305 M HN 0.052 nan 8.290 nan 0.000 0.410 306 S N 0.149 116.064 115.700 0.359 0.000 2.387 306 S HA -0.208 4.260 4.470 -0.003 0.000 0.230 306 S C 1.906 176.636 174.600 0.216 0.000 1.035 306 S CA 1.551 59.938 58.200 0.311 0.000 1.014 306 S CB -0.151 63.181 63.200 0.219 0.000 0.836 306 S HN 0.492 nan 8.310 nan 0.000 0.466 307 Q N -1.411 118.488 119.800 0.165 0.000 2.187 307 Q HA -0.051 4.287 4.340 -0.003 0.000 0.199 307 Q C 1.819 177.871 176.000 0.088 0.000 0.957 307 Q CA 1.259 57.128 55.803 0.110 0.000 0.857 307 Q CB -0.187 28.611 28.738 0.100 0.000 0.929 307 Q HN 0.872 nan 8.270 nan 0.000 0.453 308 Y N -0.411 119.839 120.300 -0.082 0.000 2.242 308 Y HA -0.221 4.327 4.550 -0.004 0.000 0.291 308 Y C 1.374 177.138 175.900 -0.227 0.000 1.137 308 Y CA 1.231 59.206 58.100 -0.208 0.000 1.181 308 Y CB 0.002 38.243 38.460 -0.365 0.000 0.989 308 Y HN -0.005 nan 8.280 nan 0.000 0.527 309 F N 0.774 120.681 119.950 -0.072 0.000 2.325 309 F HA -0.006 4.519 4.527 -0.003 0.000 0.299 309 F C 2.071 177.790 175.800 -0.136 0.000 1.090 309 F CA 1.191 59.087 58.000 -0.173 0.000 1.392 309 F CB -0.400 38.586 39.000 -0.024 0.000 1.053 309 F HN -0.048 nan 8.300 nan 0.000 0.521 310 K N -0.216 120.231 120.400 0.079 0.000 2.296 310 K HA 0.052 4.370 4.320 -0.003 0.000 0.200 310 K C 2.204 178.795 176.600 -0.015 0.000 1.048 310 K CA 0.800 57.105 56.287 0.029 0.000 0.966 310 K CB -0.196 32.320 32.500 0.027 0.000 0.754 310 K HN 0.191 nan 8.250 nan 0.000 0.466 311 A N 1.395 124.182 122.820 -0.055 0.000 1.855 311 A HA -0.136 4.182 4.320 -0.003 0.000 0.213 311 A C 2.064 179.584 177.584 -0.106 0.000 1.195 311 A CA 0.875 52.871 52.037 -0.068 0.000 0.610 311 A CB -0.292 18.674 19.000 -0.056 0.000 0.837 311 A HN 0.129 nan 8.150 nan 0.000 0.444 312 Q N -0.321 119.345 119.800 -0.223 0.000 2.152 312 Q HA -0.174 4.164 4.340 -0.003 0.000 0.206 312 Q C 2.149 178.102 176.000 -0.078 0.000 0.985 312 Q CA 2.174 57.858 55.803 -0.199 0.000 0.863 312 Q CB -0.790 27.770 28.738 -0.296 0.000 0.904 312 Q HN 0.673 nan 8.270 nan 0.000 0.422 313 T N 0.830 115.357 114.554 -0.045 0.000 2.770 313 T HA -0.120 4.228 4.350 -0.003 0.000 0.263 313 T C 1.720 176.409 174.700 -0.018 0.000 1.039 313 T CA 1.081 63.171 62.100 -0.017 0.000 1.142 313 T CB -0.076 68.790 68.868 -0.004 0.000 0.868 313 T HN 0.337 nan 8.240 nan 0.000 0.435 314 E N 0.766 120.954 120.200 -0.021 0.000 2.208 314 E HA 0.032 4.380 4.350 -0.003 0.000 0.193 314 E C 1.321 177.913 176.600 -0.013 0.000 0.988 314 E CA 0.436 56.828 56.400 -0.014 0.000 0.828 314 E CB 0.004 29.698 29.700 -0.010 0.000 0.763 314 E HN 0.386 nan 8.360 nan 0.000 0.478 315 A N 0.939 123.747 122.820 -0.021 0.000 2.988 315 A HA 0.167 4.485 4.320 -0.003 0.000 0.288 315 A C 1.245 178.822 177.584 -0.012 0.000 1.385 315 A CA -0.265 51.763 52.037 -0.015 0.000 1.001 315 A CB -0.094 18.896 19.000 -0.017 0.000 1.071 315 A HN 0.076 nan 8.150 nan 0.000 0.608 316 R N 0.000 120.494 120.500 -0.009 0.000 2.562 316 R HA 0.057 4.395 4.340 -0.003 0.000 0.191 316 R C 1.117 177.416 176.300 -0.001 0.000 0.835 316 R CA 0.778 56.876 56.100 -0.004 0.000 1.036 316 R CB 0.029 30.326 30.300 -0.004 0.000 1.437 316 R HN 0.466 nan 8.270 nan 0.000 0.654 317 K N 0.524 120.921 120.400 -0.003 0.000 2.569 317 K HA 0.060 4.378 4.320 -0.003 0.000 0.193 317 K C 0.707 177.307 176.600 -0.001 0.000 1.026 317 K CA 0.560 56.845 56.287 -0.003 0.000 1.093 317 K CB 0.464 32.961 32.500 -0.005 0.000 0.849 317 K HN 0.048 nan 8.250 nan 0.000 0.509 318 Q N 0.451 120.251 119.800 0.000 0.000 2.189 318 Q HA 0.264 4.602 4.340 -0.003 0.000 0.223 318 Q C 0.092 176.095 176.000 0.004 0.000 0.828 318 Q CA 0.214 56.018 55.803 0.002 0.000 0.967 318 Q CB 0.446 29.185 28.738 0.002 0.000 1.139 318 Q HN 0.441 nan 8.270 nan 0.000 0.497 319 M N 0.920 120.523 119.600 0.006 0.000 2.241 319 M HA 0.179 4.657 4.480 -0.003 0.000 0.335 319 M C 0.770 177.075 176.300 0.008 0.000 1.122 319 M CA -0.143 55.161 55.300 0.008 0.000 1.164 319 M CB 0.887 33.494 32.600 0.010 0.000 1.459 319 M HN -0.105 nan 8.290 nan 0.000 0.461 320 S N 1.075 116.780 115.700 0.009 0.000 2.738 320 S HA 0.370 4.838 4.470 -0.003 0.000 0.284 320 S C 0.601 175.207 174.600 0.010 0.000 1.146 320 S CA -0.915 57.291 58.200 0.009 0.000 0.997 320 S CB 1.030 64.235 63.200 0.008 0.000 1.081 320 S HN 0.728 nan 8.310 nan 0.000 0.553 321 K N 0.300 120.706 120.400 0.010 0.000 2.444 321 K HA -0.165 4.153 4.320 -0.003 0.000 0.200 321 K C 1.859 178.468 176.600 0.013 0.000 1.045 321 K CA 1.410 57.704 56.287 0.012 0.000 0.934 321 K CB -0.196 32.310 32.500 0.011 0.000 0.756 321 K HN 0.722 nan 8.250 nan 0.000 0.477 322 E N 0.686 120.894 120.200 0.013 0.000 2.072 322 E HA -0.168 4.180 4.350 -0.003 0.000 0.190 322 E C 1.636 178.245 176.600 0.016 0.000 0.982 322 E CA 0.939 57.348 56.400 0.014 0.000 0.803 322 E CB 0.353 30.061 29.700 0.013 0.000 0.755 322 E HN 0.194 nan 8.360 nan 0.000 0.453 323 E N -0.240 119.970 120.200 0.016 0.000 2.330 323 E HA -0.008 4.340 4.350 -0.003 0.000 0.200 323 E C 1.678 178.290 176.600 0.020 0.000 0.922 323 E CA 0.095 56.506 56.400 0.018 0.000 0.935 323 E CB 0.216 29.926 29.700 0.018 0.000 0.917 323 E HN 0.078 nan 8.360 nan 0.000 0.491 324 K N 0.682 121.093 120.400 0.018 0.000 2.057 324 K HA -0.121 4.197 4.320 -0.003 0.000 0.207 324 K C 1.909 178.522 176.600 0.021 0.000 1.049 324 K CA 0.858 57.156 56.287 0.018 0.000 0.931 324 K CB 0.103 32.611 32.500 0.014 0.000 0.714 324 K HN -0.046 nan 8.250 nan 0.000 0.440 325 L N 1.532 122.768 121.223 0.021 0.000 2.156 325 L HA -0.065 4.273 4.340 -0.003 0.000 0.208 325 L C 2.199 179.085 176.870 0.028 0.000 1.095 325 L CA 1.448 56.302 54.840 0.024 0.000 0.770 325 L CB -0.485 41.587 42.059 0.021 0.000 0.914 325 L HN 0.088 nan 8.230 nan 0.000 0.439 326 K N -0.036 120.380 120.400 0.027 0.000 2.362 326 K HA -0.063 4.255 4.320 -0.003 0.000 0.200 326 K C 1.871 178.492 176.600 0.036 0.000 1.046 326 K CA 1.058 57.363 56.287 0.030 0.000 0.952 326 K CB 0.032 32.548 32.500 0.027 0.000 0.753 326 K HN 0.325 nan 8.250 nan 0.000 0.466 327 I N -0.219 120.372 120.570 0.035 0.000 2.385 327 I HA -0.148 4.020 4.170 -0.003 0.000 0.244 327 I C 2.165 178.310 176.117 0.046 0.000 1.089 327 I CA 0.557 61.882 61.300 0.041 0.000 1.410 327 I CB -0.131 37.890 38.000 0.035 0.000 1.117 327 I HN -0.081 nan 8.210 nan 0.000 0.429 328 K N 0.889 121.314 120.400 0.042 0.000 2.442 328 K HA -0.168 4.150 4.320 -0.003 0.000 0.199 328 K C 1.958 178.589 176.600 0.052 0.000 1.044 328 K CA 1.109 57.424 56.287 0.046 0.000 0.941 328 K CB 0.094 32.617 32.500 0.038 0.000 0.759 328 K HN 0.264 nan 8.250 nan 0.000 0.472 329 E N -0.213 120.016 120.200 0.049 0.000 2.099 329 E HA -0.079 4.269 4.350 -0.003 0.000 0.191 329 E C 1.484 178.120 176.600 0.060 0.000 0.962 329 E CA 0.470 56.900 56.400 0.050 0.000 0.826 329 E CB 0.259 29.983 29.700 0.040 0.000 0.788 329 E HN 0.258 nan 8.360 nan 0.000 0.461 330 E N 0.944 121.181 120.200 0.061 0.000 2.204 330 E HA -0.120 4.228 4.350 -0.003 0.000 0.195 330 E C 1.590 178.246 176.600 0.094 0.000 0.990 330 E CA 0.469 56.913 56.400 0.073 0.000 0.821 330 E CB -0.231 29.510 29.700 0.068 0.000 0.750 330 E HN 0.279 nan 8.360 nan 0.000 0.477 331 N N 0.579 119.336 118.700 0.094 0.000 2.354 331 N HA -0.093 4.645 4.740 -0.003 0.000 0.179 331 N C 1.279 176.872 175.510 0.139 0.000 1.021 331 N CA 0.438 53.559 53.050 0.119 0.000 0.887 331 N CB 0.184 38.731 38.487 0.099 0.000 0.974 331 N HN 0.281 nan 8.380 nan 0.000 0.437 332 E N 0.774 121.041 120.200 0.112 0.000 2.371 332 E HA -0.119 4.229 4.350 -0.003 0.000 0.194 332 E C 1.751 178.414 176.600 0.106 0.000 1.012 332 E CA 0.474 56.941 56.400 0.112 0.000 0.860 332 E CB 0.179 29.930 29.700 0.086 0.000 0.811 332 E HN 0.407 nan 8.360 nan 0.000 0.502 333 K N 0.549 121.009 120.400 0.099 0.000 2.296 333 K HA -0.073 4.245 4.320 -0.003 0.000 0.200 333 K C 1.888 178.549 176.600 0.103 0.000 1.048 333 K CA 0.507 56.843 56.287 0.082 0.000 0.966 333 K CB 0.121 32.664 32.500 0.073 0.000 0.754 333 K HN -0.017 nan 8.250 nan 0.000 0.466 334 L N 1.382 122.705 121.223 0.166 0.000 2.071 334 L HA 0.004 4.342 4.340 -0.003 0.000 0.201 334 L C 2.115 179.100 176.870 0.192 0.000 1.076 334 L CA 1.117 56.114 54.840 0.261 0.000 0.755 334 L CB -0.595 41.656 42.059 0.320 0.000 0.915 334 L HN 0.301 nan 8.230 nan 0.000 0.445 335 L N -0.472 120.879 121.223 0.213 0.000 2.189 335 L HA -0.229 4.109 4.340 -0.003 0.000 0.214 335 L C 2.151 179.109 176.870 0.147 0.000 1.097 335 L CA 1.714 56.647 54.840 0.154 0.000 0.764 335 L CB -0.672 41.544 42.059 0.261 0.000 0.900 335 L HN 0.358 nan 8.230 nan 0.000 0.436 336 K N 0.155 120.656 120.400 0.168 0.000 2.044 336 K HA -0.055 4.263 4.320 -0.003 0.000 0.204 336 K C 1.908 178.551 176.600 0.071 0.000 1.045 336 K CA 1.025 57.421 56.287 0.183 0.000 0.951 336 K CB -0.295 32.241 32.500 0.059 0.000 0.738 336 K HN 0.408 nan 8.250 nan 0.000 0.443 337 E N -0.329 119.824 120.200 -0.080 0.000 2.072 337 E HA -0.136 4.212 4.350 -0.003 0.000 0.191 337 E C 1.507 177.835 176.600 -0.453 0.000 0.985 337 E CA 1.247 57.470 56.400 -0.296 0.000 0.801 337 E CB -0.001 29.419 29.700 -0.466 0.000 0.750 337 E HN 0.307 nan 8.360 nan 0.000 0.452 338 Y N -1.491 118.687 120.300 -0.203 0.000 2.462 338 Y HA 0.234 4.782 4.550 -0.003 0.000 0.253 338 Y C 2.160 177.610 175.900 -0.750 0.000 1.095 338 Y CA 0.353 58.228 58.100 -0.375 0.000 1.283 338 Y CB 0.327 38.581 38.460 -0.342 0.000 1.138 338 Y HN 0.008 nan 8.280 nan 0.000 0.522 339 G N -0.844 107.456 108.800 -0.834 0.000 2.920 339 G HA2 0.056 4.014 3.960 -0.003 0.000 0.208 339 G HA3 0.056 4.014 3.960 -0.003 0.000 0.208 339 G C -0.210 174.173 174.900 -0.863 0.000 1.159 339 G CA 0.296 44.799 45.100 -0.996 0.000 0.784 339 G HN 0.104 nan 8.290 nan 0.000 0.535 340 F N -0.319 119.549 119.950 -0.136 0.000 2.551 340 F HA 0.545 5.071 4.527 -0.003 0.000 0.316 340 F C 0.343 176.129 175.800 -0.023 0.000 1.089 340 F CA -1.473 56.502 58.000 -0.041 0.000 0.915 340 F CB 1.630 40.614 39.000 -0.026 0.000 1.186 340 F HN 0.078 nan 8.300 nan 0.000 0.456 341 C N 2.903 122.281 119.300 0.130 0.000 2.848 341 C HA 0.835 5.293 4.460 -0.003 0.000 0.317 341 C C -1.097 173.964 174.990 0.119 0.000 1.260 341 C CA -0.889 58.191 59.018 0.102 0.000 1.656 341 C CB 1.384 29.138 27.740 0.023 0.000 2.174 341 C HN 0.624 nan 8.230 nan 0.000 0.479 342 I N 3.055 123.692 120.570 0.113 0.000 2.339 342 I HA 0.442 4.610 4.170 -0.003 0.000 0.290 342 I C -0.074 176.128 176.117 0.142 0.000 0.994 342 I CA -0.344 61.047 61.300 0.153 0.000 1.191 342 I CB 1.110 39.255 38.000 0.242 0.000 1.343 342 I HN 0.898 nan 8.210 nan 0.000 0.458 343 M N 6.275 125.951 119.600 0.126 0.000 2.067 343 M HA 0.311 4.789 4.480 -0.003 0.000 0.286 343 M C -1.255 175.153 176.300 0.180 0.000 0.922 343 M CA -0.162 55.194 55.300 0.093 0.000 0.937 343 M CB 0.528 33.132 32.600 0.006 0.000 1.550 343 M HN 0.481 nan 8.290 nan 0.000 0.433 344 D N 4.396 124.945 120.400 0.248 0.000 3.278 344 D HA -0.214 4.424 4.640 -0.003 0.000 0.233 344 D C 0.001 176.309 176.300 0.014 0.000 1.149 344 D CA 1.843 55.963 54.000 0.200 0.000 0.957 344 D CB -1.012 39.989 40.800 0.334 0.000 0.913 344 D HN 1.105 nan 8.370 nan 0.000 0.409 345 N N -1.005 117.588 118.700 -0.178 0.000 2.965 345 N HA -0.236 4.502 4.740 -0.003 0.000 0.232 345 N C -0.326 174.749 175.510 -0.725 0.000 0.913 345 N CA 1.547 54.340 53.050 -0.427 0.000 0.981 345 N CB -0.521 37.701 38.487 -0.441 0.000 1.077 345 N HN 0.608 nan 8.380 nan 0.000 0.589 346 H N -0.257 118.659 119.070 -0.257 0.000 2.894 346 H HA 0.290 4.844 4.556 -0.003 0.000 0.367 346 H C -0.645 174.650 175.328 -0.055 0.000 1.144 346 H CA -0.714 55.180 56.048 -0.257 0.000 1.180 346 H CB 1.505 30.944 29.762 -0.539 0.000 1.758 346 H HN 0.005 nan 8.280 nan 0.000 0.541 347 K N 3.003 123.482 120.400 0.131 0.000 2.262 347 K HA 0.117 4.435 4.320 -0.003 0.000 0.288 347 K C -0.427 176.325 176.600 0.254 0.000 1.090 347 K CA -0.081 56.300 56.287 0.158 0.000 0.918 347 K CB 0.324 32.870 32.500 0.077 0.000 1.139 347 K HN 0.518 nan 8.250 nan 0.000 0.462 348 E N 3.108 123.464 120.200 0.260 0.000 2.212 348 E HA 0.201 4.549 4.350 -0.003 0.000 0.270 348 E C -0.579 176.155 176.600 0.223 0.000 0.956 348 E CA -0.931 55.628 56.400 0.266 0.000 0.825 348 E CB 2.182 32.006 29.700 0.208 0.000 1.167 348 E HN 0.426 nan 8.360 nan 0.000 0.400 349 R N 2.017 122.610 120.500 0.155 0.000 2.490 349 R HA 0.298 4.636 4.340 -0.003 0.000 0.278 349 R C -0.301 175.928 176.300 -0.118 0.000 1.069 349 R CA -0.282 55.739 56.100 -0.132 0.000 1.080 349 R CB 0.486 30.706 30.300 -0.133 0.000 1.030 349 R HN 0.444 nan 8.270 nan 0.000 0.491 350 I N 3.797 124.248 120.570 -0.199 0.000 2.385 350 I HA 0.166 4.334 4.170 -0.003 0.000 0.294 350 I C 1.313 177.450 176.117 0.034 0.000 0.988 350 I CA -0.431 60.840 61.300 -0.049 0.000 1.265 350 I CB 1.795 39.788 38.000 -0.011 0.000 1.388 350 I HN 0.824 nan 8.210 nan 0.000 0.480 351 A N 5.929 128.773 122.820 0.040 0.000 1.836 351 A HA -0.194 4.124 4.320 -0.003 0.000 0.215 351 A C 0.745 178.350 177.584 0.035 0.000 1.214 351 A CA 1.892 53.949 52.037 0.033 0.000 0.636 351 A CB -0.648 18.361 19.000 0.016 0.000 0.847 351 A HN 0.942 nan 8.150 nan 0.000 0.451 352 N N -1.550 117.160 118.700 0.017 0.000 2.725 352 N HA 0.411 5.149 4.740 -0.003 0.000 0.248 352 N C 0.030 175.473 175.510 -0.111 0.000 1.402 352 N CA -0.099 52.879 53.050 -0.121 0.000 0.766 352 N CB 0.590 39.003 38.487 -0.124 0.000 1.223 352 N HN 0.365 nan 8.380 nan 0.000 0.515 353 F N -0.186 119.749 119.950 -0.024 0.000 2.451 353 F HA 0.189 4.714 4.527 -0.003 0.000 0.299 353 F C 0.502 176.252 175.800 -0.084 0.000 1.101 353 F CA -0.114 57.866 58.000 -0.033 0.000 1.436 353 F CB -0.035 38.953 39.000 -0.019 0.000 1.074 353 F HN -0.011 nan 8.300 nan 0.000 0.553 354 K N 2.578 122.613 120.400 -0.608 0.000 2.292 354 K HA 0.263 4.581 4.320 -0.003 0.000 0.290 354 K C 0.005 176.453 176.600 -0.254 0.000 1.083 354 K CA -0.300 55.723 56.287 -0.440 0.000 0.918 354 K CB 0.826 33.007 32.500 -0.533 0.000 1.089 354 K HN 0.256 nan 8.250 nan 0.000 0.473 355 I N 2.623 123.038 120.570 -0.257 0.000 2.752 355 I HA -0.109 4.059 4.170 -0.003 0.000 0.287 355 I C 0.955 176.954 176.117 -0.197 0.000 1.188 355 I CA 0.124 61.249 61.300 -0.292 0.000 1.427 355 I CB 0.389 38.074 38.000 -0.525 0.000 1.365 355 I HN 0.471 nan 8.210 nan 0.000 0.585 356 E N 8.836 128.961 120.200 -0.125 0.000 2.417 356 E HA 0.104 4.452 4.350 -0.003 0.000 0.261 356 E C -2.127 174.408 176.600 -0.109 0.000 1.000 356 E CA -1.178 55.173 56.400 -0.081 0.000 0.919 356 E CB 0.383 30.080 29.700 -0.005 0.000 0.955 356 E HN 0.179 nan 8.360 nan 0.000 0.455 357 P HA 0.162 nan 4.420 nan 0.000 0.272 357 P C -2.529 174.669 177.300 -0.170 0.000 1.223 357 P CA -1.369 61.670 63.100 -0.101 0.000 0.784 357 P CB 0.124 31.779 31.700 -0.075 0.000 0.923 358 P HA 0.269 nan 4.420 nan 0.000 0.276 358 P C 0.023 176.768 177.300 -0.924 0.000 1.230 358 P CA 0.419 63.328 63.100 -0.318 0.000 0.776 358 P CB 0.839 32.489 31.700 -0.083 0.000 0.888 359 G N 1.856 110.147 108.800 -0.849 0.000 2.650 359 G HA2 0.557 4.515 3.960 -0.003 0.000 0.310 359 G HA3 0.557 4.515 3.960 -0.003 0.000 0.310 359 G C -1.658 173.011 174.900 -0.386 0.000 1.270 359 G CA -0.827 43.649 45.100 -1.041 0.000 0.810 359 G HN 0.419 nan 8.290 nan 0.000 0.493 360 L N 0.298 121.441 121.223 -0.133 0.000 2.334 360 L HA 0.598 4.936 4.340 -0.003 0.000 0.273 360 L C -0.581 176.326 176.870 0.062 0.000 1.013 360 L CA -0.798 54.076 54.840 0.057 0.000 0.816 360 L CB 2.082 44.249 42.059 0.180 0.000 1.278 360 L HN 0.523 nan 8.230 nan 0.000 0.431 361 F N 2.192 122.086 119.950 -0.092 0.000 2.389 361 F HA 0.345 4.870 4.527 -0.003 0.000 0.337 361 F C 1.015 176.747 175.800 -0.112 0.000 1.112 361 F CA 0.213 58.138 58.000 -0.124 0.000 1.192 361 F CB 0.848 39.752 39.000 -0.159 0.000 1.185 361 F HN 0.466 nan 8.300 nan 0.000 0.552 362 R N 3.029 122.982 120.500 -0.912 0.000 2.622 362 R HA 0.276 4.614 4.340 -0.003 0.000 0.180 362 R C 0.464 176.205 176.300 -0.931 0.000 0.813 362 R CA 0.845 56.541 56.100 -0.674 0.000 1.049 362 R CB 0.049 29.960 30.300 -0.649 0.000 1.438 362 R HN 1.014 nan 8.270 nan 0.000 0.636 363 G N 2.389 110.435 108.800 -1.256 0.000 2.916 363 G HA2 -0.301 3.657 3.960 -0.003 0.000 0.533 363 G HA3 -0.301 3.657 3.960 -0.003 0.000 0.533 363 G C -0.967 173.743 174.900 -0.315 0.000 1.516 363 G CA -0.101 44.490 45.100 -0.848 0.000 0.944 363 G HN 0.389 nan 8.290 nan 0.000 0.555 364 R N 0.706 121.139 120.500 -0.112 0.000 2.441 364 R HA 0.558 4.896 4.340 -0.003 0.000 0.284 364 R C 1.206 177.530 176.300 0.041 0.000 1.070 364 R CA 0.995 57.073 56.100 -0.037 0.000 1.047 364 R CB 0.890 31.181 30.300 -0.015 0.000 1.016 364 R HN 2.324 nan 8.270 nan 0.000 0.477 365 G N 2.201 111.011 108.800 0.018 0.000 2.553 365 G HA2 -0.353 3.605 3.960 -0.003 0.000 0.242 365 G HA3 -0.353 3.605 3.960 -0.003 0.000 0.242 365 G C -0.149 174.788 174.900 0.062 0.000 1.277 365 G CA -0.004 45.122 45.100 0.044 0.000 0.910 365 G HN 0.688 nan 8.290 nan 0.000 0.576 366 N N 0.372 119.113 118.700 0.069 0.000 2.906 366 N HA 0.247 4.985 4.740 -0.003 0.000 0.282 366 N C 0.480 176.043 175.510 0.089 0.000 1.293 366 N CA 0.238 53.333 53.050 0.075 0.000 1.059 366 N CB -0.481 38.041 38.487 0.059 0.000 1.388 366 N HN 0.673 nan 8.380 nan 0.000 0.533 367 H N -0.308 118.811 119.070 0.082 0.000 3.046 367 H HA 0.046 4.601 4.556 -0.001 0.000 0.303 367 H C -1.461 173.952 175.328 0.142 0.000 1.002 367 H CA -1.336 54.795 56.048 0.138 0.000 1.460 367 H CB 1.106 31.012 29.762 0.240 0.000 1.493 367 H HN 0.292 nan 8.280 nan 0.000 0.559 368 P HA -0.132 nan 4.420 nan 0.000 0.221 368 P C 0.314 177.740 177.300 0.211 0.000 1.145 368 P CA 1.529 64.691 63.100 0.102 0.000 0.795 368 P CB 0.277 31.972 31.700 -0.008 0.000 0.775 369 K N -0.950 119.722 120.400 0.454 0.000 2.374 369 K HA 0.174 4.492 4.320 -0.003 0.000 0.196 369 K C 0.673 177.430 176.600 0.263 0.000 1.023 369 K CA -0.198 56.237 56.287 0.246 0.000 1.103 369 K CB -0.335 32.179 32.500 0.023 0.000 0.848 369 K HN 0.254 nan 8.250 nan 0.000 0.528 370 M N -0.823 118.997 119.600 0.366 0.000 2.338 370 M HA 0.085 4.563 4.480 -0.003 0.000 0.360 370 M C 0.769 177.013 176.300 -0.095 0.000 1.547 370 M CA 1.296 56.748 55.300 0.254 0.000 1.001 370 M CB 0.204 32.965 32.600 0.268 0.000 2.008 370 M HN 0.268 nan 8.290 nan 0.000 0.464 371 G N 3.002 111.572 108.800 -0.383 0.000 2.339 371 G HA2 -0.176 3.781 3.960 -0.003 0.000 0.209 371 G HA3 -0.176 3.781 3.960 -0.003 0.000 0.209 371 G C 0.154 174.933 174.900 -0.203 0.000 1.015 371 G CA -0.147 44.424 45.100 -0.881 0.000 0.635 371 G HN 0.702 nan 8.290 nan 0.000 0.499 372 M N 1.622 121.187 119.600 -0.058 0.000 2.248 372 M HA 0.358 4.836 4.480 -0.003 0.000 0.345 372 M C 0.623 176.938 176.300 0.025 0.000 1.243 372 M CA -0.317 54.971 55.300 -0.021 0.000 1.090 372 M CB 0.827 33.388 32.600 -0.064 0.000 1.683 372 M HN 0.335 nan 8.290 nan 0.000 0.450 373 L N 5.107 126.350 121.223 0.033 0.000 2.453 373 L HA 0.117 4.455 4.340 -0.003 0.000 0.272 373 L C -0.429 176.448 176.870 0.012 0.000 1.182 373 L CA 0.618 55.496 54.840 0.063 0.000 0.858 373 L CB 0.198 42.303 42.059 0.076 0.000 1.120 373 L HN 0.484 nan 8.230 nan 0.000 0.474 374 K N 6.073 126.468 120.400 -0.008 0.000 2.268 374 K HA 0.267 4.585 4.320 -0.003 0.000 0.276 374 K C -0.213 176.367 176.600 -0.034 0.000 1.080 374 K CA -0.569 55.701 56.287 -0.029 0.000 0.910 374 K CB 0.800 33.279 32.500 -0.035 0.000 1.163 374 K HN 0.586 nan 8.250 nan 0.000 0.465 375 R N 2.985 123.476 120.500 -0.016 0.000 2.698 375 R HA 0.005 4.343 4.340 -0.003 0.000 0.266 375 R C -0.117 176.168 176.300 -0.026 0.000 1.026 375 R CA -0.100 55.996 56.100 -0.007 0.000 1.102 375 R CB 0.575 30.869 30.300 -0.010 0.000 0.978 375 R HN 0.540 nan 8.270 nan 0.000 0.436 376 R N 4.225 124.718 120.500 -0.012 0.000 2.489 376 R HA 0.061 4.399 4.340 -0.003 0.000 0.287 376 R C -0.164 176.092 176.300 -0.074 0.000 1.053 376 R CA -0.415 55.665 56.100 -0.034 0.000 1.036 376 R CB 0.461 30.759 30.300 -0.003 0.000 0.966 376 R HN 0.473 nan 8.270 nan 0.000 0.432 377 I N 6.015 126.514 120.570 -0.120 0.000 2.363 377 I HA 0.085 4.253 4.170 -0.003 0.000 0.292 377 I C 0.257 176.299 176.117 -0.125 0.000 1.075 377 I CA -0.129 61.070 61.300 -0.168 0.000 1.333 377 I CB 0.490 38.243 38.000 -0.413 0.000 1.415 377 I HN 0.607 nan 8.210 nan 0.000 0.502 378 M N 9.282 128.790 119.600 -0.153 0.000 2.368 378 M HA 0.360 4.838 4.480 -0.003 0.000 0.311 378 M C -1.328 174.844 176.300 -0.214 0.000 1.168 378 M CA -2.827 52.287 55.300 -0.310 0.000 1.044 378 M CB 0.130 32.596 32.600 -0.222 0.000 1.506 378 M HN 0.094 nan 8.290 nan 0.000 0.475 379 P HA -0.093 nan 4.420 nan 0.000 0.225 379 P C 0.180 177.583 177.300 0.172 0.000 1.148 379 P CA 1.032 64.149 63.100 0.028 0.000 0.779 379 P CB 0.291 31.829 31.700 -0.270 0.000 0.780 380 E N -0.894 119.337 120.200 0.052 0.000 2.485 380 E HA -0.052 4.296 4.350 -0.003 0.000 0.194 380 E C 0.785 177.458 176.600 0.122 0.000 1.098 380 E CA 0.561 57.025 56.400 0.105 0.000 0.878 380 E CB -0.569 29.173 29.700 0.070 0.000 0.939 380 E HN 0.275 nan 8.360 nan 0.000 0.503 381 D N -0.809 119.681 120.400 0.150 0.000 2.489 381 D HA 0.056 4.694 4.640 -0.003 0.000 0.231 381 D C 0.046 176.494 176.300 0.246 0.000 1.114 381 D CA -0.056 54.041 54.000 0.161 0.000 0.842 381 D CB 0.955 41.824 40.800 0.116 0.000 1.133 381 D HN 0.086 nan 8.370 nan 0.000 0.506 382 I N 2.500 123.254 120.570 0.307 0.000 2.352 382 I HA 0.246 4.414 4.170 -0.003 0.000 0.290 382 I C 0.482 176.759 176.117 0.267 0.000 1.036 382 I CA -0.444 61.062 61.300 0.342 0.000 1.336 382 I CB 0.745 39.006 38.000 0.436 0.000 1.407 382 I HN -0.233 nan 8.210 nan 0.000 0.497 383 I N 6.709 127.396 120.570 0.196 0.000 2.331 383 I HA 0.315 4.483 4.170 -0.003 0.000 0.292 383 I C 0.232 176.449 176.117 0.167 0.000 0.998 383 I CA -0.411 60.999 61.300 0.184 0.000 1.267 383 I CB 1.215 39.351 38.000 0.228 0.000 1.386 383 I HN 0.248 nan 8.210 nan 0.000 0.476 384 I N 5.086 125.653 120.570 -0.005 0.000 2.428 384 I HA 0.259 4.427 4.170 -0.003 0.000 0.296 384 I C -0.227 175.911 176.117 0.035 0.000 0.985 384 I CA -0.383 60.869 61.300 -0.079 0.000 1.260 384 I CB 1.514 39.245 38.000 -0.448 0.000 1.389 384 I HN 0.581 nan 8.210 nan 0.000 0.484 385 N N 5.323 124.078 118.700 0.092 0.000 2.491 385 N HA 0.555 5.293 4.740 -0.003 0.000 0.274 385 N C -0.930 174.568 175.510 -0.019 0.000 1.023 385 N CA -0.362 52.645 53.050 -0.072 0.000 0.902 385 N CB 1.091 39.350 38.487 -0.380 0.000 1.267 385 N HN 0.814 nan 8.380 nan 0.000 0.503 386 C N 0.996 120.283 119.300 -0.020 0.000 3.340 386 C HA 0.866 5.324 4.460 -0.003 0.000 0.333 386 C C -0.039 175.045 174.990 0.156 0.000 1.464 386 C CA -0.928 58.030 59.018 -0.099 0.000 1.337 386 C CB 0.774 28.439 27.740 -0.124 0.000 1.740 386 C HN 0.678 nan 8.230 nan 0.000 0.450 387 S N 0.155 115.804 115.700 -0.084 0.000 2.632 387 S HA 0.412 4.880 4.470 -0.003 0.000 0.271 387 S C 0.459 175.038 174.600 -0.035 0.000 1.260 387 S CA -0.480 57.795 58.200 0.125 0.000 1.010 387 S CB 1.096 64.324 63.200 0.047 0.000 0.965 387 S HN 0.840 nan 8.310 nan 0.000 0.534 388 K N 0.478 120.771 120.400 -0.179 0.000 2.209 388 K HA -0.115 4.203 4.320 -0.003 0.000 0.204 388 K C 0.768 177.280 176.600 -0.148 0.000 1.048 388 K CA 1.709 57.767 56.287 -0.381 0.000 0.940 388 K CB -0.227 32.066 32.500 -0.346 0.000 0.729 388 K HN 0.834 nan 8.250 nan 0.000 0.451 389 D N -0.901 119.468 120.400 -0.051 0.000 2.349 389 D HA 0.077 4.715 4.640 -0.003 0.000 0.214 389 D C -0.011 176.309 176.300 0.033 0.000 1.063 389 D CA -0.187 53.840 54.000 0.044 0.000 0.847 389 D CB 0.178 41.082 40.800 0.173 0.000 0.933 389 D HN 0.042 nan 8.370 nan 0.000 0.513 390 A N 0.573 123.294 122.820 -0.165 0.000 2.304 390 A HA 0.340 4.658 4.320 -0.003 0.000 0.301 390 A C 0.262 177.788 177.584 -0.096 0.000 1.132 390 A CA -0.806 51.070 52.037 -0.270 0.000 0.819 390 A CB 0.633 19.272 19.000 -0.601 0.000 1.094 390 A HN 0.078 nan 8.150 nan 0.000 0.492 391 K N 2.810 123.184 120.400 -0.044 0.000 2.307 391 K HA 0.229 4.547 4.320 -0.003 0.000 0.285 391 K C -0.582 175.999 176.600 -0.031 0.000 1.073 391 K CA -0.149 56.135 56.287 -0.005 0.000 0.996 391 K CB -0.246 32.266 32.500 0.020 0.000 0.994 391 K HN 0.462 nan 8.250 nan 0.000 0.452 392 V N 8.018 127.935 119.914 0.005 0.000 2.557 392 V HA 0.003 4.121 4.120 -0.003 0.000 0.301 392 V C -1.480 174.655 176.094 0.068 0.000 1.026 392 V CA -1.026 61.289 62.300 0.024 0.000 1.137 392 V CB 0.272 32.159 31.823 0.107 0.000 0.917 392 V HN 0.829 nan 8.190 nan 0.000 0.484 393 P HA 0.091 nan 4.420 nan 0.000 0.269 393 P C -0.399 177.169 177.300 0.447 0.000 1.209 393 P CA -0.122 63.088 63.100 0.183 0.000 0.776 393 P CB 0.575 32.322 31.700 0.078 0.000 0.876 394 S N 3.841 119.742 115.700 0.335 0.000 2.489 394 S HA 0.319 4.787 4.470 -0.003 0.000 0.277 394 S C -1.746 172.929 174.600 0.126 0.000 1.230 394 S CA -0.893 57.436 58.200 0.215 0.000 1.053 394 S CB 0.109 63.380 63.200 0.118 0.000 0.955 394 S HN 0.448 nan 8.310 nan 0.000 0.488 395 P HA 0.294 nan 4.420 nan 0.000 0.272 395 P C -2.784 174.316 177.300 -0.334 0.000 1.230 395 P CA -1.564 60.980 63.100 -0.928 0.000 0.788 395 P CB -0.558 30.400 31.700 -1.237 0.000 0.949 396 P HA 0.173 nan 4.420 nan 0.000 0.268 396 P C -2.292 174.987 177.300 -0.034 0.000 1.205 396 P CA -0.701 62.371 63.100 -0.048 0.000 0.771 396 P CB -1.095 30.569 31.700 -0.060 0.000 0.858 397 P HA 0.066 nan 4.420 nan 0.000 0.260 397 P C 0.782 178.030 177.300 -0.085 0.000 1.185 397 P CA 1.261 64.336 63.100 -0.041 0.000 0.763 397 P CB -0.004 31.683 31.700 -0.022 0.000 0.776 398 G N 1.347 110.050 108.800 -0.161 0.000 2.144 398 G HA2 -0.159 3.799 3.960 -0.003 0.000 0.218 398 G HA3 -0.159 3.799 3.960 -0.003 0.000 0.218 398 G C -0.190 174.364 174.900 -0.575 0.000 0.988 398 G CA -0.399 44.509 45.100 -0.320 0.000 0.659 398 G HN 0.672 nan 8.290 nan 0.000 0.522 399 H N -0.909 118.057 119.070 -0.173 0.000 2.985 399 H HA 0.749 5.303 4.556 -0.003 0.000 0.360 399 H C -0.240 174.941 175.328 -0.245 0.000 1.221 399 H CA -0.781 55.147 56.048 -0.201 0.000 1.121 399 H CB 1.579 31.184 29.762 -0.263 0.000 1.854 399 H HN 0.139 nan 8.280 nan 0.000 0.551 400 K N 0.786 121.161 120.400 -0.042 0.000 2.395 400 K HA 0.280 4.598 4.320 -0.003 0.000 0.247 400 K C -1.146 175.458 176.600 0.005 0.000 0.973 400 K CA -0.846 55.385 56.287 -0.093 0.000 0.828 400 K CB 2.128 34.630 32.500 0.004 0.000 1.272 400 K HN 0.400 nan 8.250 nan 0.000 0.439 401 W N 1.502 122.865 121.300 0.105 0.000 2.283 401 W HA 0.290 4.948 4.660 -0.004 0.000 0.341 401 W C 1.496 178.075 176.519 0.099 0.000 1.206 401 W CA -0.466 56.949 57.345 0.117 0.000 1.294 401 W CB 0.523 30.062 29.460 0.131 0.000 1.154 401 W HN 0.614 nan 8.180 nan 0.000 0.613 402 K N 0.062 120.678 120.400 0.360 0.000 2.211 402 K HA -0.121 4.197 4.320 -0.003 0.000 0.203 402 K C 0.094 176.810 176.600 0.194 0.000 1.050 402 K CA 1.442 57.863 56.287 0.223 0.000 0.945 402 K CB 0.186 32.797 32.500 0.186 0.000 0.732 402 K HN 0.560 nan 8.250 nan 0.000 0.451 403 E N -1.088 119.242 120.200 0.217 0.000 2.401 403 E HA 0.153 4.501 4.350 -0.003 0.000 0.283 403 E C -1.967 174.703 176.600 0.117 0.000 1.053 403 E CA -0.618 55.874 56.400 0.154 0.000 0.842 403 E CB 2.005 31.782 29.700 0.128 0.000 1.222 403 E HN -0.148 nan 8.360 nan 0.000 0.429 404 V N 4.197 124.144 119.914 0.055 0.000 2.357 404 V HA 0.426 4.544 4.120 -0.003 0.000 0.281 404 V C -0.283 175.666 176.094 -0.243 0.000 1.015 404 V CA -0.531 61.734 62.300 -0.058 0.000 0.827 404 V CB 1.049 32.895 31.823 0.039 0.000 1.018 404 V HN 0.567 nan 8.190 nan 0.000 0.432 405 R N 3.022 123.345 120.500 -0.294 0.000 2.787 405 R HA 0.616 4.954 4.340 -0.003 0.000 0.271 405 R C -0.473 175.486 176.300 -0.568 0.000 0.993 405 R CA -0.731 55.142 56.100 -0.379 0.000 0.993 405 R CB 1.391 31.628 30.300 -0.106 0.000 1.155 405 R HN 0.578 nan 8.270 nan 0.000 0.486 406 H N 0.032 119.113 119.070 0.019 0.000 2.528 406 H HA 0.086 4.640 4.556 -0.003 0.000 0.282 406 H C -0.575 174.737 175.328 -0.027 0.000 1.097 406 H CA -0.448 55.637 56.048 0.061 0.000 1.121 406 H CB 0.288 30.085 29.762 0.058 0.000 1.590 406 H HN 0.652 nan 8.280 nan 0.000 0.553 407 D N 2.848 123.193 120.400 -0.091 0.000 2.422 407 D HA -0.110 4.528 4.640 -0.003 0.000 0.283 407 D C 1.358 177.395 176.300 -0.439 0.000 1.428 407 D CA 0.104 53.963 54.000 -0.236 0.000 1.117 407 D CB 0.023 40.669 40.800 -0.258 0.000 1.120 407 D HN 0.422 nan 8.370 nan 0.000 0.543 408 N N 3.388 121.647 118.700 -0.736 0.000 2.521 408 N HA -0.126 4.612 4.740 -0.003 0.000 0.188 408 N C 0.387 175.244 175.510 -1.088 0.000 1.146 408 N CA 0.206 52.319 53.050 -1.562 0.000 0.893 408 N CB 0.192 37.799 38.487 -1.467 0.000 0.975 408 N HN 0.261 nan 8.380 nan 0.000 0.451 409 K N 0.800 120.834 120.400 -0.609 0.000 2.404 409 K HA 0.111 4.429 4.320 -0.003 0.000 0.194 409 K C 0.839 177.237 176.600 -0.336 0.000 1.023 409 K CA 0.024 56.065 56.287 -0.409 0.000 1.094 409 K CB 0.572 32.917 32.500 -0.258 0.000 0.841 409 K HN 0.235 nan 8.250 nan 0.000 0.523 410 V N -1.680 118.005 119.914 -0.382 0.000 2.919 410 V HA 0.407 4.525 4.120 -0.003 0.000 0.316 410 V C 1.056 177.070 176.094 -0.134 0.000 1.077 410 V CA -0.678 61.446 62.300 -0.293 0.000 0.977 410 V CB 1.640 33.141 31.823 -0.536 0.000 1.039 410 V HN 0.118 nan 8.190 nan 0.000 0.441 411 T N -0.840 113.674 114.554 -0.067 0.000 3.069 411 T HA 0.166 4.514 4.350 -0.003 0.000 0.252 411 T C 0.388 175.119 174.700 0.052 0.000 1.053 411 T CA -0.175 61.952 62.100 0.044 0.000 0.964 411 T CB -0.148 68.723 68.868 0.006 0.000 1.005 411 T HN 0.904 nan 8.240 nan 0.000 0.532 412 W N 0.823 122.084 121.300 -0.065 0.000 2.316 412 W HA 0.533 5.191 4.660 -0.003 0.000 0.321 412 W C -0.556 175.918 176.519 -0.076 0.000 1.203 412 W CA -1.288 55.998 57.345 -0.098 0.000 1.214 412 W CB 0.533 29.916 29.460 -0.128 0.000 1.169 412 W HN -0.133 nan 8.180 nan 0.000 0.561 413 L N 2.979 124.327 121.223 0.208 0.000 2.357 413 L HA 0.196 4.534 4.340 -0.003 0.000 0.211 413 L C 0.477 177.430 176.870 0.138 0.000 1.075 413 L CA 0.481 55.255 54.840 -0.111 0.000 0.830 413 L CB -0.615 41.094 42.059 -0.583 0.000 0.996 413 L HN 0.326 nan 8.230 nan 0.000 0.467 414 V N -1.309 118.798 119.914 0.322 0.000 2.932 414 V HA 0.682 4.800 4.120 -0.003 0.000 0.307 414 V C -0.914 175.224 176.094 0.074 0.000 1.147 414 V CA -0.552 61.915 62.300 0.277 0.000 0.951 414 V CB 2.286 34.230 31.823 0.202 0.000 1.031 414 V HN 0.187 nan 8.190 nan 0.000 0.426 415 S N 2.844 118.457 115.700 -0.144 0.000 2.536 415 S HA 0.890 5.358 4.470 -0.003 0.000 0.271 415 S C -1.549 172.871 174.600 -0.300 0.000 1.134 415 S CA -0.744 57.055 58.200 -0.670 0.000 0.897 415 S CB 1.992 64.358 63.200 -1.391 0.000 1.094 415 S HN 1.326 nan 8.310 nan 0.000 0.473 416 W N 0.025 121.107 121.300 -0.363 0.000 3.047 416 W HA 0.774 5.432 4.660 -0.004 0.000 0.341 416 W C -1.487 174.876 176.519 -0.260 0.000 1.225 416 W CA -1.003 56.212 57.345 -0.215 0.000 1.150 416 W CB 0.601 29.997 29.460 -0.107 0.000 1.470 416 W HN 0.519 nan 8.180 nan 0.000 0.578 417 T N 2.406 116.960 114.554 -0.000 0.000 2.743 417 T HA 0.317 4.665 4.350 -0.003 0.000 0.292 417 T C -0.204 174.542 174.700 0.077 0.000 0.972 417 T CA -0.469 61.574 62.100 -0.096 0.000 0.967 417 T CB 0.646 69.480 68.868 -0.058 0.000 0.926 417 T HN 0.476 nan 8.240 nan 0.000 0.459 418 E N 2.465 122.667 120.200 0.002 0.000 2.371 418 E HA 0.218 4.566 4.350 -0.003 0.000 0.257 418 E C 0.296 176.897 176.600 0.002 0.000 1.134 418 E CA -0.711 55.753 56.400 0.107 0.000 0.919 418 E CB 0.283 30.030 29.700 0.079 0.000 1.025 418 E HN 0.628 nan 8.360 nan 0.000 0.438 419 N N 0.935 119.626 118.700 -0.014 0.000 2.338 419 N HA 0.152 4.890 4.740 -0.003 0.000 0.251 419 N C -0.153 175.285 175.510 -0.120 0.000 1.199 419 N CA -0.175 52.841 53.050 -0.057 0.000 0.879 419 N CB 0.310 38.776 38.487 -0.035 0.000 1.159 419 N HN 0.352 nan 8.380 nan 0.000 0.514 420 I N 0.490 120.944 120.570 -0.194 0.000 2.810 420 I HA -0.026 4.142 4.170 -0.003 0.000 0.262 420 I C 1.512 177.452 176.117 -0.295 0.000 1.131 420 I CA 1.041 62.130 61.300 -0.351 0.000 1.453 420 I CB -0.428 37.136 38.000 -0.727 0.000 1.161 420 I HN 0.442 nan 8.210 nan 0.000 0.444 421 Q N 0.229 119.893 119.800 -0.226 0.000 2.139 421 Q HA 0.311 4.649 4.340 -0.003 0.000 0.219 421 Q C 1.128 177.072 176.000 -0.093 0.000 0.805 421 Q CA 0.539 56.262 55.803 -0.133 0.000 1.024 421 Q CB 0.908 29.589 28.738 -0.095 0.000 1.163 421 Q HN 0.437 nan 8.270 nan 0.000 0.485 422 G N 2.476 111.217 108.800 -0.098 0.000 2.187 422 G HA2 -0.351 3.607 3.960 -0.003 0.000 0.261 422 G HA3 -0.351 3.607 3.960 -0.003 0.000 0.261 422 G C 0.284 175.126 174.900 -0.098 0.000 1.000 422 G CA 0.719 45.770 45.100 -0.081 0.000 0.718 422 G HN 0.608 nan 8.290 nan 0.000 0.519 423 S N -0.935 114.695 115.700 -0.117 0.000 2.601 423 S HA 0.689 5.157 4.470 -0.003 0.000 0.271 423 S C 0.160 174.607 174.600 -0.255 0.000 1.305 423 S CA -0.792 57.319 58.200 -0.148 0.000 1.022 423 S CB 1.771 64.900 63.200 -0.118 0.000 0.940 423 S HN 0.459 nan 8.310 nan 0.000 0.525 424 I N 1.959 122.327 120.570 -0.337 0.000 2.301 424 I HA 0.305 4.473 4.170 -0.003 0.000 0.292 424 I C 0.623 176.137 176.117 -1.005 0.000 1.046 424 I CA 0.070 60.995 61.300 -0.625 0.000 1.282 424 I CB 0.385 38.046 38.000 -0.564 0.000 1.409 424 I HN 0.575 nan 8.210 nan 0.000 0.484 425 K N 5.376 125.079 120.400 -1.161 0.000 2.098 425 K HA 0.589 4.907 4.320 -0.003 0.000 0.257 425 K C -1.216 174.306 176.600 -1.797 0.000 0.999 425 K CA -0.428 55.110 56.287 -1.248 0.000 0.924 425 K CB 1.044 32.967 32.500 -0.961 0.000 1.028 425 K HN 0.352 nan 8.250 nan 0.000 0.466 426 Y N 0.047 119.853 120.300 -0.822 0.000 2.638 426 Y HA 0.465 5.013 4.550 -0.004 0.000 0.339 426 Y C -0.342 175.361 175.900 -0.328 0.000 1.084 426 Y CA -1.038 56.678 58.100 -0.641 0.000 1.068 426 Y CB 1.430 39.631 38.460 -0.432 0.000 1.294 426 Y HN 0.249 nan 8.280 nan 0.000 0.480 427 I N 2.661 123.264 120.570 0.054 0.000 2.437 427 I HA 0.363 4.531 4.170 -0.003 0.000 0.279 427 I C -0.820 175.346 176.117 0.082 0.000 1.028 427 I CA -0.044 61.314 61.300 0.097 0.000 1.142 427 I CB 0.693 38.779 38.000 0.143 0.000 1.266 427 I HN 0.490 nan 8.210 nan 0.000 0.461 428 M N 4.747 124.382 119.600 0.058 0.000 2.792 428 M HA 0.554 5.032 4.480 -0.003 0.000 0.294 428 M C -0.277 176.027 176.300 0.006 0.000 1.215 428 M CA -0.878 54.440 55.300 0.030 0.000 0.883 428 M CB 1.774 34.382 32.600 0.014 0.000 1.620 428 M HN 0.280 nan 8.290 nan 0.000 0.511 429 L N 0.806 122.022 121.223 -0.010 0.000 2.464 429 L HA 0.165 4.503 4.340 -0.003 0.000 0.264 429 L C 0.211 177.081 176.870 -0.001 0.000 1.199 429 L CA -0.302 54.531 54.840 -0.011 0.000 0.818 429 L CB 0.116 42.166 42.059 -0.015 0.000 1.102 429 L HN 0.687 nan 8.230 nan 0.000 0.473 430 N N 1.202 119.905 118.700 0.006 0.000 2.441 430 N HA 0.010 4.748 4.740 -0.003 0.000 0.251 430 N C -1.927 173.596 175.510 0.022 0.000 1.242 430 N CA -0.776 52.282 53.050 0.014 0.000 0.898 430 N CB 0.886 39.388 38.487 0.026 0.000 1.100 430 N HN 0.271 nan 8.380 nan 0.000 0.443 431 P HA -0.072 nan 4.420 nan 0.000 0.231 431 P C 0.249 177.594 177.300 0.075 0.000 1.158 431 P CA 0.817 63.928 63.100 0.020 0.000 0.763 431 P CB 0.132 31.814 31.700 -0.031 0.000 0.805 432 S N -2.569 113.188 115.700 0.095 0.000 2.558 432 S HA 0.057 4.525 4.470 -0.003 0.000 0.217 432 S C 1.030 175.786 174.600 0.259 0.000 0.975 432 S CA -0.271 58.042 58.200 0.189 0.000 0.912 432 S CB -0.888 62.408 63.200 0.160 0.000 0.776 432 S HN 0.137 nan 8.310 nan 0.000 0.526 433 S N 1.174 116.951 115.700 0.129 0.000 2.634 433 S HA 0.398 4.866 4.470 -0.003 0.000 0.261 433 S C 0.964 175.374 174.600 -0.315 0.000 1.271 433 S CA -0.891 57.330 58.200 0.036 0.000 0.985 433 S CB 1.067 64.280 63.200 0.021 0.000 0.968 433 S HN 0.351 nan 8.310 nan 0.000 0.568 434 R N -0.348 119.835 120.500 -0.528 0.000 2.075 434 R HA 0.102 4.440 4.340 -0.003 0.000 0.226 434 R C 2.021 177.921 176.300 -0.667 0.000 1.114 434 R CA 1.044 56.450 56.100 -1.158 0.000 0.972 434 R CB -0.482 29.486 30.300 -0.553 0.000 0.869 434 R HN 0.814 nan 8.270 nan 0.000 0.437 435 I N 1.009 121.413 120.570 -0.276 0.000 2.916 435 I HA -0.182 3.986 4.170 -0.003 0.000 0.267 435 I C 1.344 177.374 176.117 -0.145 0.000 1.263 435 I CA 1.042 62.250 61.300 -0.154 0.000 1.471 435 I CB 0.211 38.181 38.000 -0.050 0.000 1.089 435 I HN 0.026 nan 8.210 nan 0.000 0.468 436 K N -0.568 119.731 120.400 -0.169 0.000 2.399 436 K HA 0.296 4.614 4.320 -0.003 0.000 0.196 436 K C 1.717 178.276 176.600 -0.068 0.000 1.117 436 K CA 0.816 57.053 56.287 -0.083 0.000 0.965 436 K CB -0.089 32.395 32.500 -0.026 0.000 0.983 436 K HN 0.275 nan 8.250 nan 0.000 0.531 437 G N 0.939 109.614 108.800 -0.210 0.000 2.417 437 G HA2 -0.204 3.754 3.960 -0.003 0.000 0.212 437 G HA3 -0.204 3.754 3.960 -0.003 0.000 0.212 437 G C 1.503 176.330 174.900 -0.123 0.000 1.187 437 G CA 0.532 45.579 45.100 -0.089 0.000 0.804 437 G HN 0.305 nan 8.290 nan 0.000 0.534 438 E N 0.243 120.242 120.200 -0.335 0.000 2.136 438 E HA -0.238 4.110 4.350 -0.003 0.000 0.202 438 E C 2.320 178.879 176.600 -0.070 0.000 1.019 438 E CA 1.689 58.084 56.400 -0.009 0.000 0.819 438 E CB -0.043 29.607 29.700 -0.085 0.000 0.739 438 E HN 0.279 nan 8.360 nan 0.000 0.458 439 K N 0.450 120.794 120.400 -0.093 0.000 2.025 439 K HA -0.127 4.191 4.320 -0.003 0.000 0.207 439 K C 1.774 178.351 176.600 -0.039 0.000 1.049 439 K CA 1.761 58.005 56.287 -0.071 0.000 0.933 439 K CB -0.515 31.946 32.500 -0.064 0.000 0.714 439 K HN 0.124 nan 8.250 nan 0.000 0.438 440 D N -1.031 119.388 120.400 0.032 0.000 2.117 440 D HA -0.175 4.463 4.640 -0.003 0.000 0.197 440 D C 1.547 177.945 176.300 0.163 0.000 0.987 440 D CA 0.860 54.935 54.000 0.126 0.000 0.829 440 D CB -0.172 40.856 40.800 0.379 0.000 0.961 440 D HN 0.302 nan 8.370 nan 0.000 0.460 441 W N 1.813 122.985 121.300 -0.214 0.000 2.358 441 W HA -0.109 4.549 4.660 -0.003 0.000 0.303 441 W C 2.185 178.636 176.519 -0.113 0.000 1.208 441 W CA 1.462 58.560 57.345 -0.411 0.000 1.274 441 W CB -1.053 27.812 29.460 -0.993 0.000 1.138 441 W HN 0.105 nan 8.180 nan 0.000 0.515 442 Q N 0.640 120.337 119.800 -0.170 0.000 2.096 442 Q HA -0.272 4.066 4.340 -0.003 0.000 0.204 442 Q C 2.401 178.348 176.000 -0.089 0.000 0.982 442 Q CA 2.306 57.980 55.803 -0.215 0.000 0.850 442 Q CB -0.469 28.153 28.738 -0.192 0.000 0.901 442 Q HN 0.287 nan 8.270 nan 0.000 0.422 443 K N -0.688 119.660 120.400 -0.087 0.000 2.097 443 K HA -0.186 4.132 4.320 -0.003 0.000 0.206 443 K C 1.601 178.153 176.600 -0.079 0.000 1.049 443 K CA 1.441 57.648 56.287 -0.134 0.000 0.933 443 K CB -0.079 32.267 32.500 -0.258 0.000 0.717 443 K HN 0.286 nan 8.250 nan 0.000 0.442 444 Y N 0.975 121.419 120.300 0.239 0.000 2.365 444 Y HA 0.003 4.551 4.550 -0.003 0.000 0.293 444 Y C 2.242 178.336 175.900 0.323 0.000 1.119 444 Y CA 0.565 58.881 58.100 0.360 0.000 1.203 444 Y CB 0.029 38.768 38.460 0.466 0.000 1.026 444 Y HN 0.066 nan 8.280 nan 0.000 0.549 445 E N -0.501 119.894 120.200 0.325 0.000 2.150 445 E HA -0.115 4.233 4.350 -0.003 0.000 0.193 445 E C 1.910 178.554 176.600 0.074 0.000 0.985 445 E CA 1.261 57.764 56.400 0.172 0.000 0.814 445 E CB -0.301 29.404 29.700 0.009 0.000 0.752 445 E HN 0.344 nan 8.360 nan 0.000 0.466 446 T N 0.404 114.991 114.554 0.055 0.000 3.055 446 T HA 0.060 4.408 4.350 -0.003 0.000 0.265 446 T C 1.680 176.414 174.700 0.056 0.000 1.111 446 T CA 0.801 62.911 62.100 0.017 0.000 1.118 446 T CB 0.104 68.966 68.868 -0.010 0.000 0.909 446 T HN 0.197 nan 8.240 nan 0.000 0.501 447 A N 1.397 124.321 122.820 0.173 0.000 2.016 447 A HA 0.073 4.391 4.320 -0.003 0.000 0.217 447 A C 2.314 180.017 177.584 0.197 0.000 1.162 447 A CA 0.709 52.927 52.037 0.300 0.000 0.662 447 A CB -0.213 19.131 19.000 0.574 0.000 0.812 447 A HN 0.336 nan 8.150 nan 0.000 0.450 448 R N -0.805 119.680 120.500 -0.025 0.000 2.119 448 R HA 0.053 4.391 4.340 -0.003 0.000 0.222 448 R C 2.326 178.499 176.300 -0.211 0.000 1.088 448 R CA 0.926 56.798 56.100 -0.381 0.000 0.984 448 R CB -0.181 29.927 30.300 -0.319 0.000 0.884 448 R HN 0.406 nan 8.270 nan 0.000 0.447 449 R N 0.447 120.879 120.500 -0.114 0.000 2.092 449 R HA -0.094 4.244 4.340 -0.003 0.000 0.231 449 R C 2.169 178.379 176.300 -0.149 0.000 1.119 449 R CA 0.866 56.900 56.100 -0.110 0.000 0.970 449 R CB -0.279 29.976 30.300 -0.076 0.000 0.864 449 R HN 0.091 nan 8.270 nan 0.000 0.440 450 L N 1.726 122.841 121.223 -0.180 0.000 2.131 450 L HA -0.173 4.165 4.340 -0.003 0.000 0.210 450 L C 2.132 178.741 176.870 -0.435 0.000 1.092 450 L CA 1.794 56.443 54.840 -0.318 0.000 0.759 450 L CB -0.366 41.435 42.059 -0.430 0.000 0.903 450 L HN -0.013 nan 8.230 nan 0.000 0.435 451 K N -0.209 119.985 120.400 -0.343 0.000 2.057 451 K HA -0.229 4.089 4.320 -0.003 0.000 0.207 451 K C 2.075 178.572 176.600 -0.171 0.000 1.049 451 K CA 1.692 57.830 56.287 -0.248 0.000 0.931 451 K CB -0.059 32.441 32.500 0.000 0.000 0.714 451 K HN 0.346 nan 8.250 nan 0.000 0.440 452 K N -0.221 120.090 120.400 -0.148 0.000 2.211 452 K HA -0.151 4.167 4.320 -0.003 0.000 0.204 452 K C 1.436 177.974 176.600 -0.103 0.000 1.047 452 K CA 1.391 57.614 56.287 -0.107 0.000 0.935 452 K CB -0.133 32.310 32.500 -0.095 0.000 0.728 452 K HN 0.438 nan 8.250 nan 0.000 0.452 453 C N -2.519 116.701 119.300 -0.135 0.000 3.025 453 C HA 0.406 4.864 4.460 -0.003 0.000 0.240 453 C C 1.365 176.262 174.990 -0.154 0.000 2.061 453 C CA -1.073 57.874 59.018 -0.119 0.000 1.571 453 C CB -0.723 26.959 27.740 -0.097 0.000 3.075 453 C HN 0.109 nan 8.230 nan 0.000 0.479 454 V N 1.132 120.924 119.914 -0.203 0.000 2.446 454 V HA -0.061 4.057 4.120 -0.003 0.000 0.244 454 V C 2.197 178.214 176.094 -0.128 0.000 1.039 454 V CA 2.297 64.451 62.300 -0.244 0.000 1.045 454 V CB -0.155 31.382 31.823 -0.477 0.000 0.681 454 V HN 0.626 nan 8.190 nan 0.000 0.459 455 D N -0.249 120.091 120.400 -0.100 0.000 2.178 455 D HA -0.201 4.437 4.640 -0.003 0.000 0.201 455 D C 2.041 178.270 176.300 -0.118 0.000 0.980 455 D CA 1.451 55.400 54.000 -0.085 0.000 0.842 455 D CB 0.053 40.824 40.800 -0.049 0.000 0.948 455 D HN 0.490 nan 8.370 nan 0.000 0.472 456 K N 0.896 121.233 120.400 -0.106 0.000 2.097 456 K HA -0.099 4.219 4.320 -0.003 0.000 0.205 456 K C 2.198 178.722 176.600 -0.126 0.000 1.050 456 K CA 0.735 56.961 56.287 -0.102 0.000 0.938 456 K CB 0.040 32.493 32.500 -0.079 0.000 0.718 456 K HN 0.092 nan 8.250 nan 0.000 0.442 457 I N 0.489 120.987 120.570 -0.120 0.000 2.406 457 I HA -0.151 4.017 4.170 -0.003 0.000 0.249 457 I C 2.000 177.913 176.117 -0.339 0.000 1.122 457 I CA 0.776 62.014 61.300 -0.102 0.000 1.431 457 I CB -0.116 37.914 38.000 0.051 0.000 1.087 457 I HN 0.087 nan 8.210 nan 0.000 0.424 458 R N 0.846 121.082 120.500 -0.440 0.000 2.357 458 R HA -0.052 4.286 4.340 -0.003 0.000 0.202 458 R C 1.337 177.221 176.300 -0.693 0.000 1.047 458 R CA 0.476 56.050 56.100 -0.877 0.000 1.034 458 R CB -0.199 29.872 30.300 -0.381 0.000 0.875 458 R HN 0.393 nan 8.270 nan 0.000 0.473 459 N N -0.201 118.237 118.700 -0.436 0.000 2.499 459 N HA -0.071 4.667 4.740 -0.003 0.000 0.182 459 N C 1.461 176.795 175.510 -0.292 0.000 1.034 459 N CA 0.483 53.352 53.050 -0.301 0.000 0.882 459 N CB 0.043 38.425 38.487 -0.175 0.000 1.125 459 N HN 0.141 nan 8.380 nan 0.000 0.436 460 Q N 0.258 119.914 119.800 -0.239 0.000 2.079 460 Q HA -0.152 4.186 4.340 -0.003 0.000 0.200 460 Q C 1.772 177.682 176.000 -0.149 0.000 0.974 460 Q CA 1.313 57.031 55.803 -0.140 0.000 0.840 460 Q CB -0.040 28.670 28.738 -0.046 0.000 0.898 460 Q HN 0.558 nan 8.270 nan 0.000 0.430 461 Y N -1.079 119.070 120.300 -0.251 0.000 2.373 461 Y HA 0.061 4.610 4.550 -0.002 0.000 0.293 461 Y C 1.884 177.212 175.900 -0.954 0.000 1.129 461 Y CA 0.630 58.472 58.100 -0.431 0.000 1.226 461 Y CB -0.677 37.594 38.460 -0.315 0.000 1.000 461 Y HN -0.073 nan 8.280 nan 0.000 0.549 462 R N 0.400 120.438 120.500 -0.771 0.000 2.092 462 R HA -0.130 4.208 4.340 -0.003 0.000 0.231 462 R C 2.187 178.237 176.300 -0.417 0.000 1.119 462 R CA 1.407 56.943 56.100 -0.939 0.000 0.970 462 R CB -0.122 29.854 30.300 -0.541 0.000 0.864 462 R HN 0.431 nan 8.270 nan 0.000 0.440 463 E N 0.227 120.274 120.200 -0.256 0.000 2.250 463 E HA -0.100 4.248 4.350 -0.003 0.000 0.192 463 E C 0.473 177.052 176.600 -0.036 0.000 0.986 463 E CA 0.654 57.000 56.400 -0.089 0.000 0.849 463 E CB 0.265 29.919 29.700 -0.077 0.000 0.797 463 E HN 0.199 nan 8.360 nan 0.000 0.482 464 D N -0.553 119.796 120.400 -0.084 0.000 2.378 464 D HA -0.106 4.532 4.640 -0.003 0.000 0.227 464 D C 0.620 176.999 176.300 0.132 0.000 1.012 464 D CA 0.266 54.265 54.000 -0.001 0.000 0.905 464 D CB -0.188 40.604 40.800 -0.014 0.000 0.895 464 D HN 0.266 nan 8.370 nan 0.000 0.532 465 W N 0.775 122.095 121.300 0.034 0.000 3.377 465 W HA 0.208 4.866 4.660 -0.004 0.000 0.277 465 W C 1.566 178.082 176.519 -0.006 0.000 1.311 465 W CA -0.203 57.148 57.345 0.010 0.000 1.703 465 W CB -0.111 29.337 29.460 -0.020 0.000 1.095 465 W HN 0.047 nan 8.180 nan 0.000 0.715 466 K N 0.115 120.632 120.400 0.195 0.000 2.353 466 K HA 0.011 4.329 4.320 -0.003 0.000 0.206 466 K C 1.082 177.730 176.600 0.080 0.000 1.191 466 K CA 0.684 57.036 56.287 0.109 0.000 0.897 466 K CB -0.120 32.426 32.500 0.078 0.000 1.283 466 K HN -0.129 nan 8.250 nan 0.000 0.477 467 S N 2.233 117.974 115.700 0.068 0.000 3.954 467 S HA -0.236 4.232 4.470 -0.003 0.000 0.469 467 S C 0.726 175.351 174.600 0.041 0.000 1.092 467 S CA 0.763 58.990 58.200 0.045 0.000 0.837 467 S CB 0.129 63.351 63.200 0.036 0.000 0.854 467 S HN 0.352 nan 8.310 nan 0.000 0.435 468 K N 1.981 122.397 120.400 0.025 0.000 2.103 468 K HA -0.117 4.201 4.320 -0.003 0.000 0.207 468 K C 0.856 177.472 176.600 0.025 0.000 1.048 468 K CA 1.666 57.965 56.287 0.022 0.000 0.930 468 K CB 0.009 32.516 32.500 0.012 0.000 0.716 468 K HN 0.820 nan 8.250 nan 0.000 0.444 469 E N 0.593 120.806 120.200 0.022 0.000 2.229 469 E HA -0.009 4.339 4.350 -0.003 0.000 0.283 469 E C 0.631 177.257 176.600 0.043 0.000 1.030 469 E CA -0.434 55.979 56.400 0.021 0.000 0.836 469 E CB 1.166 30.866 29.700 0.001 0.000 1.068 469 E HN 0.147 nan 8.360 nan 0.000 0.401 470 M N 3.006 122.640 119.600 0.056 0.000 2.175 470 M HA -0.143 4.335 4.480 -0.003 0.000 0.264 470 M C 1.240 177.581 176.300 0.068 0.000 1.063 470 M CA 1.881 57.243 55.300 0.104 0.000 1.119 470 M CB -0.292 32.371 32.600 0.104 0.000 1.377 470 M HN 0.340 nan 8.290 nan 0.000 0.415 471 K N -0.990 119.415 120.400 0.008 0.000 2.280 471 K HA -0.064 4.254 4.320 -0.003 0.000 0.202 471 K C 1.754 178.313 176.600 -0.068 0.000 1.047 471 K CA 0.842 57.103 56.287 -0.044 0.000 0.942 471 K CB -0.134 32.340 32.500 -0.043 0.000 0.739 471 K HN 0.184 nan 8.250 nan 0.000 0.457 472 V N 0.423 120.314 119.914 -0.038 0.000 2.725 472 V HA -0.044 4.074 4.120 -0.003 0.000 0.247 472 V C 2.078 178.171 176.094 -0.001 0.000 1.058 472 V CA 1.006 63.270 62.300 -0.061 0.000 1.080 472 V CB -0.266 31.521 31.823 -0.060 0.000 0.713 472 V HN 0.190 nan 8.190 nan 0.000 0.465 473 R N -0.246 120.306 120.500 0.087 0.000 2.096 473 R HA -0.159 4.179 4.340 -0.003 0.000 0.235 473 R C 2.423 178.870 176.300 0.244 0.000 1.127 473 R CA 1.526 57.769 56.100 0.239 0.000 0.968 473 R CB -0.140 30.372 30.300 0.354 0.000 0.861 473 R HN 0.603 nan 8.270 nan 0.000 0.440 474 Q N -0.283 119.488 119.800 -0.048 0.000 1.990 474 Q HA -0.153 4.185 4.340 -0.003 0.000 0.200 474 Q C 2.106 177.863 176.000 -0.405 0.000 0.980 474 Q CA 1.163 56.723 55.803 -0.404 0.000 0.832 474 Q CB -0.166 28.265 28.738 -0.512 0.000 0.897 474 Q HN 0.198 nan 8.270 nan 0.000 0.427 475 R N 0.051 120.377 120.500 -0.290 0.000 2.211 475 R HA -0.176 4.162 4.340 -0.003 0.000 0.240 475 R C 1.759 177.959 176.300 -0.167 0.000 1.144 475 R CA 1.100 57.052 56.100 -0.248 0.000 0.992 475 R CB -0.033 30.163 30.300 -0.173 0.000 0.869 475 R HN 0.249 nan 8.270 nan 0.000 0.462 476 A N -0.561 122.213 122.820 -0.076 0.000 1.924 476 A HA 0.021 4.339 4.320 -0.003 0.000 0.211 476 A C 2.105 179.708 177.584 0.031 0.000 1.198 476 A CA 0.416 52.450 52.037 -0.005 0.000 0.657 476 A CB -0.187 18.883 19.000 0.116 0.000 0.852 476 A HN 0.160 nan 8.150 nan 0.000 0.454 477 V N 0.311 120.306 119.914 0.135 0.000 2.343 477 V HA -0.257 3.861 4.120 -0.003 0.000 0.247 477 V C 3.073 178.973 176.094 -0.323 0.000 1.051 477 V CA 1.991 64.311 62.300 0.032 0.000 1.036 477 V CB -1.082 30.856 31.823 0.193 0.000 0.654 477 V HN 0.591 nan 8.190 nan 0.000 0.451 478 A N -0.549 122.017 122.820 -0.423 0.000 1.883 478 A HA -0.234 4.083 4.320 -0.003 0.000 0.217 478 A C 2.228 179.653 177.584 -0.265 0.000 1.186 478 A CA 2.084 53.885 52.037 -0.394 0.000 0.624 478 A CB -0.690 17.890 19.000 -0.699 0.000 0.822 478 A HN 0.483 nan 8.150 nan 0.000 0.444 479 L N -1.923 119.087 121.223 -0.355 0.000 2.127 479 L HA -0.228 4.110 4.340 -0.003 0.000 0.211 479 L C 2.504 179.030 176.870 -0.573 0.000 1.089 479 L CA 1.737 56.285 54.840 -0.487 0.000 0.757 479 L CB -0.366 41.387 42.059 -0.510 0.000 0.899 479 L HN 0.658 nan 8.230 nan 0.000 0.434 480 Y N -0.575 119.326 120.300 -0.665 0.000 2.163 480 Y HA -0.269 4.278 4.550 -0.004 0.000 0.288 480 Y C 2.183 178.083 175.900 0.000 0.000 1.136 480 Y CA 1.378 59.242 58.100 -0.394 0.000 1.147 480 Y CB -0.356 38.062 38.460 -0.070 0.000 0.987 480 Y HN 0.020 nan 8.280 nan 0.000 0.509 481 F N 0.431 120.384 119.950 0.005 0.000 2.095 481 F HA -0.263 4.261 4.527 -0.005 0.000 0.298 481 F C 2.433 178.163 175.800 -0.117 0.000 1.104 481 F CA 1.386 59.369 58.000 -0.028 0.000 1.232 481 F CB -1.335 37.756 39.000 0.151 0.000 0.987 481 F HN 0.071 nan 8.300 nan 0.000 0.475 482 I N -0.418 120.191 120.570 0.065 0.000 2.286 482 I HA -0.275 3.893 4.170 -0.003 0.000 0.248 482 I C 2.164 178.297 176.117 0.026 0.000 1.115 482 I CA 1.775 63.060 61.300 -0.025 0.000 1.392 482 I CB -0.452 37.457 38.000 -0.152 0.000 1.065 482 I HN 0.107 nan 8.210 nan 0.000 0.418 483 D N 1.081 121.478 120.400 -0.005 0.000 2.106 483 D HA -0.164 4.474 4.640 -0.003 0.000 0.203 483 D C 2.155 178.568 176.300 0.187 0.000 0.977 483 D CA 1.414 55.571 54.000 0.263 0.000 0.844 483 D CB 0.058 41.081 40.800 0.372 0.000 1.002 483 D HN -0.021 nan 8.370 nan 0.000 0.461 484 K N -0.696 119.704 120.400 0.000 0.000 2.418 484 K HA 0.152 4.469 4.320 -0.003 0.000 0.195 484 K C 1.116 177.706 176.600 -0.017 0.000 1.035 484 K CA 0.223 56.489 56.287 -0.035 0.000 1.003 484 K CB 0.318 32.695 32.500 -0.204 0.000 0.793 484 K HN 0.235 nan 8.250 nan 0.000 0.494 485 L N -0.149 121.061 121.223 -0.021 0.000 3.016 485 L HA 0.288 4.626 4.340 -0.003 0.000 0.267 485 L C -0.067 176.751 176.870 -0.086 0.000 1.182 485 L CA -0.261 54.562 54.840 -0.029 0.000 0.997 485 L CB 0.736 42.758 42.059 -0.062 0.000 1.354 485 L HN -0.006 nan 8.230 nan 0.000 0.569 486 A N 1.633 124.436 122.820 -0.030 0.000 2.251 486 A HA -0.196 4.122 4.320 -0.003 0.000 0.283 486 A C -0.095 177.411 177.584 -0.130 0.000 1.415 486 A CA 0.652 52.669 52.037 -0.034 0.000 0.742 486 A CB -1.917 17.060 19.000 -0.038 0.000 1.151 486 A HN 0.314 nan 8.150 nan 0.000 0.354 487 L N 1.001 122.163 121.223 -0.103 0.000 2.309 487 L HA 0.456 4.794 4.340 -0.003 0.000 0.282 487 L C 1.073 177.920 176.870 -0.038 0.000 1.036 487 L CA -0.771 53.992 54.840 -0.129 0.000 0.806 487 L CB 1.393 43.388 42.059 -0.106 0.000 1.220 487 L HN 0.598 nan 8.230 nan 0.000 0.429 488 R N 1.786 122.269 120.500 -0.029 0.000 2.449 488 R HA 0.238 4.576 4.340 -0.003 0.000 0.296 488 R C 0.161 176.474 176.300 0.021 0.000 1.047 488 R CA -0.204 55.905 56.100 0.015 0.000 1.018 488 R CB 0.687 31.005 30.300 0.030 0.000 0.962 488 R HN 0.721 nan 8.270 nan 0.000 0.428 489 A N 3.134 125.968 122.820 0.023 0.000 2.444 489 A HA 0.228 4.546 4.320 -0.003 0.000 0.287 489 A C 0.712 178.312 177.584 0.026 0.000 1.195 489 A CA -0.128 51.919 52.037 0.016 0.000 0.858 489 A CB -0.015 18.986 19.000 0.002 0.000 1.117 489 A HN 0.825 nan 8.150 nan 0.000 0.521 490 G N 3.511 112.331 108.800 0.033 0.000 2.404 490 G HA2 0.155 4.113 3.960 -0.003 0.000 0.289 490 G HA3 0.155 4.113 3.960 -0.003 0.000 0.289 490 G C 0.154 175.074 174.900 0.033 0.000 1.074 490 G CA -0.448 44.674 45.100 0.035 0.000 1.210 490 G HN 0.770 nan 8.290 nan 0.000 0.434 491 N N 1.732 120.450 118.700 0.031 0.000 2.479 491 N HA 0.024 4.762 4.740 -0.003 0.000 0.257 491 N C 0.868 176.395 175.510 0.027 0.000 1.232 491 N CA 0.011 53.077 53.050 0.026 0.000 0.920 491 N CB 1.009 39.511 38.487 0.024 0.000 1.105 491 N HN 0.662 nan 8.380 nan 0.000 0.444 492 E N 1.505 121.718 120.200 0.022 0.000 2.371 492 E HA 0.223 4.571 4.350 -0.003 0.000 0.257 492 E C -0.318 176.293 176.600 0.018 0.000 1.134 492 E CA -0.209 56.203 56.400 0.020 0.000 0.919 492 E CB 1.054 30.763 29.700 0.014 0.000 1.025 492 E HN 0.462 nan 8.360 nan 0.000 0.438 493 K N 0.575 120.985 120.400 0.016 0.000 2.532 493 K HA 0.316 4.633 4.320 -0.003 0.000 0.265 493 K C -0.761 175.842 176.600 0.005 0.000 0.948 493 K CA -0.816 55.479 56.287 0.013 0.000 0.842 493 K CB 1.501 34.014 32.500 0.020 0.000 1.392 493 K HN 0.552 nan 8.250 nan 0.000 0.436 494 E N 2.555 122.756 120.200 0.002 0.000 2.491 494 E HA -0.061 4.287 4.350 -0.003 0.000 0.250 494 E C -0.548 176.046 176.600 -0.010 0.000 1.061 494 E CA 0.099 56.496 56.400 -0.004 0.000 0.942 494 E CB 0.388 30.085 29.700 -0.005 0.000 0.957 494 E HN 0.420 nan 8.360 nan 0.000 0.480 495 E N 3.411 123.605 120.200 -0.010 0.000 2.351 495 E HA 0.177 4.525 4.350 -0.003 0.000 0.266 495 E C 0.767 177.357 176.600 -0.017 0.000 1.031 495 E CA 0.206 56.597 56.400 -0.014 0.000 0.911 495 E CB 0.711 30.405 29.700 -0.009 0.000 0.986 495 E HN 0.761 nan 8.360 nan 0.000 0.446 496 G N 3.025 111.808 108.800 -0.028 0.000 2.179 496 G HA2 -0.281 3.677 3.960 -0.003 0.000 0.220 496 G HA3 -0.281 3.677 3.960 -0.003 0.000 0.220 496 G C 0.509 175.390 174.900 -0.032 0.000 0.990 496 G CA 0.178 45.263 45.100 -0.025 0.000 0.646 496 G HN 0.604 nan 8.290 nan 0.000 0.517 497 E N -0.365 119.809 120.200 -0.043 0.000 2.572 497 E HA 0.167 4.515 4.350 -0.003 0.000 0.220 497 E C 0.238 176.807 176.600 -0.051 0.000 0.945 497 E CA 0.758 57.144 56.400 -0.023 0.000 1.070 497 E CB 1.084 30.779 29.700 -0.007 0.000 1.090 497 E HN 0.451 nan 8.360 nan 0.000 0.506 498 T N 0.157 114.616 114.554 -0.158 0.000 2.865 498 T HA 0.553 4.901 4.350 -0.003 0.000 0.294 498 T C -0.618 173.877 174.700 -0.342 0.000 1.119 498 T CA -0.747 61.205 62.100 -0.247 0.000 1.007 498 T CB 1.912 70.754 68.868 -0.043 0.000 1.225 498 T HN 0.047 nan 8.240 nan 0.000 0.515 499 A N 0.858 123.496 122.820 -0.302 0.000 2.409 499 A HA 0.445 4.762 4.320 -0.003 0.000 0.262 499 A C -0.005 177.564 177.584 -0.026 0.000 1.113 499 A CA -0.327 51.629 52.037 -0.135 0.000 0.790 499 A CB -0.341 18.653 19.000 -0.010 0.000 1.046 499 A HN 0.887 nan 8.150 nan 0.000 0.496 500 D N 2.048 122.450 120.400 0.004 0.000 2.363 500 D HA 0.385 5.023 4.640 -0.003 0.000 0.263 500 D C 0.270 176.631 176.300 0.102 0.000 1.258 500 D CA 1.268 55.299 54.000 0.051 0.000 0.907 500 D CB 0.206 41.041 40.800 0.058 0.000 1.107 500 D HN 0.642 nan 8.370 nan 0.000 0.495 501 T N 0.184 114.806 114.554 0.113 0.000 2.840 501 T HA 0.603 4.951 4.350 -0.003 0.000 0.317 501 T C -0.405 174.380 174.700 0.141 0.000 1.401 501 T CA -0.836 61.353 62.100 0.147 0.000 1.028 501 T CB 1.196 70.136 68.868 0.120 0.000 1.317 501 T HN 0.285 nan 8.240 nan 0.000 0.495 502 V N -1.967 118.045 119.914 0.163 0.000 3.182 502 V HA 1.078 5.196 4.120 -0.003 0.000 0.308 502 V C 0.115 176.254 176.094 0.076 0.000 1.240 502 V CA -0.316 62.038 62.300 0.091 0.000 1.063 502 V CB 1.332 33.184 31.823 0.049 0.000 1.076 502 V HN 1.456 nan 8.190 nan 0.000 0.446 503 G N -1.794 107.007 108.800 0.001 0.000 3.243 503 G HA2 0.445 4.403 3.960 -0.003 0.000 0.248 503 G HA3 0.445 4.403 3.960 -0.003 0.000 0.248 503 G C 0.593 175.442 174.900 -0.084 0.000 1.267 503 G CA 0.227 45.327 45.100 -0.001 0.000 0.906 503 G HN 1.111 nan 8.290 nan 0.000 0.592 504 C N -0.612 118.689 119.300 0.001 0.000 2.418 504 C HA -0.112 4.346 4.460 -0.003 0.000 0.280 504 C C 3.064 178.199 174.990 0.240 0.000 1.223 504 C CA 1.813 60.901 59.018 0.116 0.000 1.736 504 C CB -1.060 26.766 27.740 0.145 0.000 2.056 504 C HN 0.603 nan 8.230 nan 0.000 0.459 505 C N 1.532 120.924 119.300 0.152 0.000 2.422 505 C HA -0.024 4.434 4.460 -0.003 0.000 0.286 505 C C 2.565 177.667 174.990 0.187 0.000 1.412 505 C CA 1.519 60.637 59.018 0.167 0.000 1.786 505 C CB -1.653 26.110 27.740 0.039 0.000 1.835 505 C HN 0.885 nan 8.230 nan 0.000 0.533 506 S N -0.829 114.933 115.700 0.105 0.000 2.572 506 S HA 0.283 4.751 4.470 -0.003 0.000 0.228 506 S C 0.189 174.797 174.600 0.014 0.000 0.963 506 S CA -0.182 58.051 58.200 0.055 0.000 0.939 506 S CB -0.476 62.744 63.200 0.034 0.000 0.804 506 S HN 0.564 nan 8.310 nan 0.000 0.480 507 L N 3.224 124.447 121.223 -0.000 0.000 2.678 507 L HA 0.180 4.518 4.340 -0.003 0.000 0.276 507 L C 1.005 177.799 176.870 -0.127 0.000 1.142 507 L CA -0.137 54.639 54.840 -0.108 0.000 0.961 507 L CB 0.120 42.080 42.059 -0.164 0.000 1.291 507 L HN 0.281 nan 8.230 nan 0.000 0.476 508 R N 1.717 122.163 120.500 -0.089 0.000 2.827 508 R HA 0.016 4.354 4.340 -0.003 0.000 0.269 508 R C 1.180 177.381 176.300 -0.165 0.000 1.048 508 R CA -0.347 55.662 56.100 -0.152 0.000 1.173 508 R CB 0.856 31.012 30.300 -0.241 0.000 1.070 508 R HN 0.449 nan 8.270 nan 0.000 0.498 509 V N 1.974 121.792 119.914 -0.160 0.000 2.515 509 V HA -0.236 3.882 4.120 -0.003 0.000 0.250 509 V C 2.066 178.090 176.094 -0.117 0.000 1.058 509 V CA 2.212 64.427 62.300 -0.142 0.000 1.064 509 V CB -0.787 30.966 31.823 -0.117 0.000 0.675 509 V HN 0.865 nan 8.190 nan 0.000 0.461 510 E N -0.367 119.750 120.200 -0.138 0.000 2.338 510 E HA -0.249 4.099 4.350 -0.003 0.000 0.197 510 E C 1.730 178.347 176.600 0.028 0.000 1.007 510 E CA 1.553 57.897 56.400 -0.093 0.000 0.849 510 E CB -0.482 29.137 29.700 -0.135 0.000 0.774 510 E HN 0.778 nan 8.360 nan 0.000 0.506 511 H N 0.753 119.804 119.070 -0.031 0.000 2.535 511 H HA 0.180 4.736 4.556 -0.000 0.000 0.273 511 H C 0.861 176.193 175.328 0.007 0.000 0.983 511 H CA 0.317 56.381 56.048 0.027 0.000 1.238 511 H CB 0.240 30.002 29.762 -0.001 0.000 1.412 511 H HN 0.284 nan 8.280 nan 0.000 0.562 512 I N -1.311 119.251 120.570 -0.013 0.000 2.569 512 I HA 0.465 4.633 4.170 -0.003 0.000 0.296 512 I C -1.145 174.856 176.117 -0.193 0.000 1.028 512 I CA -1.069 60.110 61.300 -0.201 0.000 1.082 512 I CB 2.167 39.919 38.000 -0.415 0.000 1.264 512 I HN -0.186 nan 8.210 nan 0.000 0.429 513 N N 5.268 123.831 118.700 -0.228 0.000 2.249 513 N HA 0.651 5.389 4.740 -0.003 0.000 0.296 513 N C -1.298 174.027 175.510 -0.309 0.000 1.051 513 N CA -0.463 52.446 53.050 -0.234 0.000 0.815 513 N CB 2.372 40.756 38.487 -0.172 0.000 1.487 513 N HN 0.619 nan 8.380 nan 0.000 0.475 514 L N 1.612 122.635 121.223 -0.332 0.000 2.379 514 L HA 0.541 4.879 4.340 -0.003 0.000 0.269 514 L C -0.370 176.322 176.870 -0.297 0.000 1.084 514 L CA -0.535 54.165 54.840 -0.234 0.000 0.802 514 L CB 0.814 42.706 42.059 -0.280 0.000 1.175 514 L HN 0.509 nan 8.230 nan 0.000 0.448 515 H N 0.942 120.188 119.070 0.292 0.000 3.042 515 H HA 0.180 4.735 4.556 -0.003 0.000 0.345 515 H C -2.118 173.280 175.328 0.116 0.000 1.052 515 H CA -1.142 55.009 56.048 0.170 0.000 1.311 515 H CB 2.332 32.141 29.762 0.078 0.000 1.810 515 H HN 0.310 nan 8.280 nan 0.000 0.505 516 P HA -0.042 nan 4.420 nan 0.000 0.217 516 P C -0.479 176.548 177.300 -0.456 0.000 1.154 516 P CA 0.938 63.791 63.100 -0.411 0.000 0.841 516 P CB 0.633 32.158 31.700 -0.291 0.000 0.788 517 E N -1.039 119.028 120.200 -0.220 0.000 2.294 517 E HA 0.471 4.819 4.350 -0.003 0.000 0.272 517 E C -1.664 174.873 176.600 -0.104 0.000 0.896 517 E CA -0.296 55.990 56.400 -0.189 0.000 0.802 517 E CB 1.082 30.657 29.700 -0.207 0.000 1.267 517 E HN -0.186 nan 8.360 nan 0.000 0.406 518 L N 2.558 123.732 121.223 -0.082 0.000 2.445 518 L HA 0.399 4.737 4.340 -0.003 0.000 0.262 518 L C -0.390 176.449 176.870 -0.052 0.000 0.974 518 L CA -0.280 54.509 54.840 -0.085 0.000 0.822 518 L CB 2.112 44.098 42.059 -0.123 0.000 1.339 518 L HN 0.687 nan 8.230 nan 0.000 0.409 519 D N 3.032 123.403 120.400 -0.049 0.000 2.782 519 D HA -0.227 4.411 4.640 -0.003 0.000 0.231 519 D C 1.177 177.466 176.300 -0.019 0.000 1.163 519 D CA 1.562 55.545 54.000 -0.027 0.000 0.680 519 D CB -0.263 40.530 40.800 -0.011 0.000 1.062 519 D HN 1.117 nan 8.370 nan 0.000 0.425 520 G N -0.798 107.985 108.800 -0.029 0.000 2.213 520 G HA2 -0.330 3.628 3.960 -0.003 0.000 0.236 520 G HA3 -0.330 3.628 3.960 -0.003 0.000 0.236 520 G C 0.264 175.150 174.900 -0.023 0.000 0.991 520 G CA 0.467 45.552 45.100 -0.025 0.000 0.629 520 G HN 0.489 nan 8.290 nan 0.000 0.517 521 Q N 0.736 120.524 119.800 -0.020 0.000 2.299 521 Q HA 0.586 4.924 4.340 -0.003 0.000 0.246 521 Q C -0.205 175.765 176.000 -0.050 0.000 0.935 521 Q CA -0.029 55.769 55.803 -0.008 0.000 0.887 521 Q CB 1.072 29.823 28.738 0.021 0.000 1.223 521 Q HN 0.531 nan 8.270 nan 0.000 0.439 522 E N 1.651 121.830 120.200 -0.036 0.000 2.133 522 E HA 0.198 4.546 4.350 -0.003 0.000 0.274 522 E C -1.273 175.294 176.600 -0.055 0.000 0.930 522 E CA -0.645 55.686 56.400 -0.115 0.000 0.770 522 E CB 0.703 30.384 29.700 -0.033 0.000 1.104 522 E HN 0.514 nan 8.360 nan 0.000 0.403 523 Y N -0.291 119.840 120.300 -0.281 0.000 3.016 523 Y HA -0.243 4.305 4.550 -0.004 0.000 0.152 523 Y C -0.187 175.614 175.900 -0.165 0.000 1.832 523 Y CA -0.241 57.532 58.100 -0.545 0.000 0.998 523 Y CB -1.579 36.588 38.460 -0.490 0.000 1.507 523 Y HN 0.356 nan 8.280 nan 0.000 0.378 524 V N -1.359 118.590 119.914 0.058 0.000 2.612 524 V HA 0.897 5.015 4.120 -0.003 0.000 0.301 524 V C 0.102 176.415 176.094 0.366 0.000 1.046 524 V CA -1.146 61.299 62.300 0.242 0.000 0.946 524 V CB 2.088 34.004 31.823 0.156 0.000 1.003 524 V HN 0.151 nan 8.190 nan 0.000 0.459 525 V N 2.395 122.456 119.914 0.246 0.000 2.384 525 V HA 0.468 4.586 4.120 -0.003 0.000 0.287 525 V C 0.125 176.191 176.094 -0.046 0.000 1.020 525 V CA -0.419 61.902 62.300 0.035 0.000 0.850 525 V CB 1.268 33.001 31.823 -0.151 0.000 0.987 525 V HN 1.032 nan 8.190 nan 0.000 0.436 526 E N 4.024 124.167 120.200 -0.094 0.000 1.936 526 E HA 0.315 4.663 4.350 -0.003 0.000 0.267 526 E C -1.149 175.334 176.600 -0.194 0.000 1.076 526 E CA -0.445 55.898 56.400 -0.094 0.000 0.870 526 E CB 0.389 30.142 29.700 0.087 0.000 1.093 526 E HN 0.604 nan 8.360 nan 0.000 0.411 527 F N 2.835 122.639 119.950 -0.243 0.000 2.467 527 F HA 0.115 4.640 4.527 -0.004 0.000 0.362 527 F C 0.826 176.499 175.800 -0.211 0.000 1.090 527 F CA 0.389 58.300 58.000 -0.149 0.000 1.202 527 F CB 0.705 39.627 39.000 -0.129 0.000 1.113 527 F HN 0.280 nan 8.300 nan 0.000 0.541 528 D N 6.199 126.760 120.400 0.269 0.000 2.613 528 D HA 0.298 4.936 4.640 -0.003 0.000 0.230 528 D C -1.362 175.102 176.300 0.274 0.000 1.365 528 D CA -0.105 54.020 54.000 0.208 0.000 0.976 528 D CB 1.226 42.179 40.800 0.255 0.000 1.415 528 D HN 0.328 nan 8.370 nan 0.000 0.589 529 F N 0.739 120.668 119.950 -0.035 0.000 2.770 529 F HA 0.469 4.995 4.527 -0.002 0.000 0.313 529 F C -2.103 173.611 175.800 -0.144 0.000 1.154 529 F CA -1.212 56.595 58.000 -0.321 0.000 0.923 529 F CB 0.942 39.578 39.000 -0.606 0.000 1.301 529 F HN 0.009 nan 8.300 nan 0.000 0.449 530 L N 2.696 123.941 121.223 0.036 0.000 2.261 530 L HA 0.590 4.928 4.340 -0.003 0.000 0.289 530 L C 0.787 177.777 176.870 0.200 0.000 1.059 530 L CA -0.259 54.613 54.840 0.054 0.000 0.816 530 L CB 0.646 42.752 42.059 0.079 0.000 1.191 530 L HN 1.023 nan 8.230 nan 0.000 0.431 531 G N 3.153 112.010 108.800 0.094 0.000 2.735 531 G HA2 0.105 4.063 3.960 -0.003 0.000 0.192 531 G HA3 0.105 4.063 3.960 -0.003 0.000 0.192 531 G C -0.204 174.770 174.900 0.123 0.000 1.547 531 G CA -0.519 44.693 45.100 0.187 0.000 1.080 531 G HN 0.563 nan 8.290 nan 0.000 0.569 532 K N 0.180 120.638 120.400 0.096 0.000 2.355 532 K HA 0.053 4.371 4.320 -0.003 0.000 0.270 532 K C -0.154 176.488 176.600 0.070 0.000 1.003 532 K CA 0.399 56.735 56.287 0.083 0.000 0.957 532 K CB 0.147 32.694 32.500 0.077 0.000 0.939 532 K HN 0.517 nan 8.250 nan 0.000 0.482 533 D N 1.865 122.305 120.400 0.068 0.000 2.882 533 D HA -0.195 4.443 4.640 -0.003 0.000 0.229 533 D C -0.517 175.812 176.300 0.049 0.000 1.167 533 D CA 1.333 55.367 54.000 0.055 0.000 0.759 533 D CB -1.039 39.786 40.800 0.042 0.000 1.088 533 D HN 0.745 nan 8.370 nan 0.000 0.425 534 S N -1.956 113.780 115.700 0.060 0.000 3.358 534 S HA -0.268 4.200 4.470 -0.003 0.000 0.309 534 S C 0.611 175.231 174.600 0.033 0.000 1.247 534 S CA 0.955 59.187 58.200 0.053 0.000 0.961 534 S CB -1.125 62.106 63.200 0.051 0.000 1.074 534 S HN 0.524 nan 8.310 nan 0.000 0.625 535 I N 1.522 122.108 120.570 0.026 0.000 2.556 535 I HA 0.205 4.373 4.170 -0.003 0.000 0.284 535 I C 0.844 176.943 176.117 -0.030 0.000 1.114 535 I CA -0.084 61.221 61.300 0.009 0.000 1.418 535 I CB 0.385 38.400 38.000 0.025 0.000 1.394 535 I HN 0.129 nan 8.210 nan 0.000 0.552 536 R N 5.025 125.501 120.500 -0.040 0.000 2.643 536 R HA 0.094 4.432 4.340 -0.003 0.000 0.270 536 R C -1.109 175.117 176.300 -0.124 0.000 1.061 536 R CA 0.047 56.093 56.100 -0.091 0.000 1.107 536 R CB 0.388 30.662 30.300 -0.044 0.000 0.999 536 R HN 0.622 nan 8.270 nan 0.000 0.460 537 Y N 4.982 124.988 120.300 -0.490 0.000 2.863 537 Y HA 0.224 4.772 4.550 -0.004 0.000 0.348 537 Y C -1.717 173.971 175.900 -0.352 0.000 1.028 537 Y CA -0.957 56.810 58.100 -0.555 0.000 1.213 537 Y CB 0.482 38.323 38.460 -1.032 0.000 1.120 537 Y HN 0.627 nan 8.280 nan 0.000 0.598 538 Y N 5.331 125.332 120.300 -0.498 0.000 2.341 538 Y HA 0.509 5.057 4.550 -0.004 0.000 0.340 538 Y C -1.078 174.530 175.900 -0.486 0.000 0.997 538 Y CA -0.385 57.499 58.100 -0.359 0.000 1.149 538 Y CB 0.740 39.092 38.460 -0.179 0.000 1.171 538 Y HN 0.664 nan 8.280 nan 0.000 0.494 539 N N 4.264 122.419 118.700 -0.908 0.000 2.537 539 N HA 0.211 4.949 4.740 -0.003 0.000 0.281 539 N C -2.033 173.264 175.510 -0.354 0.000 1.097 539 N CA -0.795 51.895 53.050 -0.599 0.000 0.964 539 N CB 1.296 39.420 38.487 -0.606 0.000 1.588 539 N HN 0.537 nan 8.380 nan 0.000 0.511 540 K N 1.773 122.033 120.400 -0.233 0.000 2.273 540 K HA 0.375 4.693 4.320 -0.003 0.000 0.287 540 K C -0.935 175.700 176.600 0.058 0.000 1.089 540 K CA -0.419 55.836 56.287 -0.054 0.000 0.909 540 K CB 1.327 33.835 32.500 0.013 0.000 1.123 540 K HN 0.161 nan 8.250 nan 0.000 0.473 541 V N 5.992 126.001 119.914 0.159 0.000 2.409 541 V HA 0.290 4.408 4.120 -0.003 0.000 0.291 541 V C -2.482 173.771 176.094 0.265 0.000 1.020 541 V CA -2.571 59.866 62.300 0.227 0.000 0.848 541 V CB 2.062 34.071 31.823 0.310 0.000 0.990 541 V HN 0.536 nan 8.190 nan 0.000 0.430 542 P HA 0.275 nan 4.420 nan 0.000 0.287 542 P C -0.426 177.053 177.300 0.299 0.000 1.307 542 P CA 0.096 63.333 63.100 0.229 0.000 0.777 542 P CB 1.002 32.801 31.700 0.165 0.000 0.883 543 V N 1.166 121.277 119.914 0.328 0.000 3.438 543 V HA 0.530 4.648 4.120 -0.003 0.000 0.298 543 V C 0.389 176.581 176.094 0.164 0.000 1.148 543 V CA -0.735 61.768 62.300 0.338 0.000 0.994 543 V CB 0.771 32.800 31.823 0.344 0.000 1.236 543 V HN 0.197 nan 8.190 nan 0.000 0.455 544 E N 0.044 120.236 120.200 -0.013 0.000 2.314 544 E HA 0.231 4.579 4.350 -0.003 0.000 0.262 544 E C 0.715 177.184 176.600 -0.218 0.000 1.093 544 E CA -0.490 55.859 56.400 -0.085 0.000 0.908 544 E CB 1.252 30.900 29.700 -0.086 0.000 1.091 544 E HN 0.669 nan 8.360 nan 0.000 0.425 545 K N 1.500 121.739 120.400 -0.267 0.000 2.074 545 K HA -0.187 4.131 4.320 -0.003 0.000 0.209 545 K C 1.721 178.082 176.600 -0.399 0.000 1.048 545 K CA 1.208 57.193 56.287 -0.504 0.000 0.926 545 K CB 0.155 32.393 32.500 -0.437 0.000 0.713 545 K HN 0.255 nan 8.250 nan 0.000 0.444 546 R N 0.387 120.701 120.500 -0.310 0.000 2.080 546 R HA -0.117 4.221 4.340 -0.003 0.000 0.236 546 R C 2.368 178.389 176.300 -0.464 0.000 1.137 546 R CA 1.394 57.312 56.100 -0.303 0.000 0.943 546 R CB -0.962 29.237 30.300 -0.168 0.000 0.846 546 R HN 0.132 nan 8.270 nan 0.000 0.431 547 V N 0.730 120.196 119.914 -0.747 0.000 2.332 547 V HA -0.262 3.856 4.120 -0.003 0.000 0.248 547 V C 2.156 178.019 176.094 -0.386 0.000 1.055 547 V CA 1.916 63.729 62.300 -0.812 0.000 1.038 547 V CB -0.763 30.487 31.823 -0.956 0.000 0.651 547 V HN 0.158 nan 8.190 nan 0.000 0.450 548 F N 0.728 120.469 119.950 -0.347 0.000 2.113 548 F HA -0.097 4.430 4.527 -0.001 0.000 0.297 548 F C 2.465 178.136 175.800 -0.216 0.000 1.103 548 F CA 1.743 59.633 58.000 -0.183 0.000 1.248 548 F CB -0.153 38.809 39.000 -0.064 0.000 0.999 548 F HN -0.100 nan 8.300 nan 0.000 0.475 549 K N 0.263 120.616 120.400 -0.078 0.000 2.283 549 K HA -0.123 4.195 4.320 -0.003 0.000 0.202 549 K C 1.592 178.007 176.600 -0.309 0.000 1.048 549 K CA 0.791 56.996 56.287 -0.136 0.000 0.948 549 K CB -0.336 32.097 32.500 -0.112 0.000 0.742 549 K HN 0.439 nan 8.250 nan 0.000 0.458 550 N N 0.455 118.894 118.700 -0.436 0.000 2.376 550 N HA -0.015 4.723 4.740 -0.003 0.000 0.177 550 N C 1.778 176.630 175.510 -1.098 0.000 1.024 550 N CA 0.403 53.039 53.050 -0.690 0.000 0.893 550 N CB 0.226 38.355 38.487 -0.597 0.000 0.980 550 N HN 0.132 nan 8.380 nan 0.000 0.439 551 L N 1.246 122.057 121.223 -0.686 0.000 2.179 551 L HA -0.074 4.264 4.340 -0.003 0.000 0.208 551 L C 2.356 178.968 176.870 -0.430 0.000 1.096 551 L CA 0.719 55.265 54.840 -0.490 0.000 0.779 551 L CB -0.217 41.656 42.059 -0.310 0.000 0.922 551 L HN 0.129 nan 8.230 nan 0.000 0.443 552 Q N -0.290 119.236 119.800 -0.457 0.000 2.084 552 Q HA -0.241 4.097 4.340 -0.003 0.000 0.202 552 Q C 2.230 178.088 176.000 -0.237 0.000 0.978 552 Q CA 1.296 56.910 55.803 -0.316 0.000 0.844 552 Q CB -0.212 28.369 28.738 -0.261 0.000 0.898 552 Q HN 0.330 nan 8.270 nan 0.000 0.426 553 L N -0.011 121.019 121.223 -0.322 0.000 2.191 553 L HA -0.120 4.218 4.340 -0.003 0.000 0.212 553 L C 1.607 178.445 176.870 -0.054 0.000 1.103 553 L CA 1.519 56.224 54.840 -0.225 0.000 0.769 553 L CB -0.227 41.645 42.059 -0.312 0.000 0.908 553 L HN 0.070 nan 8.230 nan 0.000 0.438 554 F N -1.460 118.445 119.950 -0.076 0.000 2.615 554 F HA 0.073 4.598 4.527 -0.003 0.000 0.297 554 F C 2.072 177.810 175.800 -0.103 0.000 1.124 554 F CA 0.629 58.588 58.000 -0.069 0.000 1.451 554 F CB -0.847 38.112 39.000 -0.069 0.000 1.103 554 F HN 0.117 nan 8.300 nan 0.000 0.569 555 M N -0.714 118.905 119.600 0.033 0.000 2.534 555 M HA 0.040 4.518 4.480 -0.003 0.000 0.263 555 M C 0.480 176.760 176.300 -0.034 0.000 1.152 555 M CA 0.089 55.369 55.300 -0.034 0.000 1.145 555 M CB -0.172 32.371 32.600 -0.094 0.000 1.333 555 M HN -0.144 nan 8.290 nan 0.000 0.477 556 E N 4.122 124.304 120.200 -0.031 0.000 2.966 556 E HA -0.185 4.163 4.350 -0.003 0.000 0.254 556 E C 0.006 176.597 176.600 -0.014 0.000 0.923 556 E CA 0.607 56.991 56.400 -0.027 0.000 0.960 556 E CB -0.241 29.446 29.700 -0.023 0.000 0.901 556 E HN 0.472 nan 8.360 nan 0.000 0.525 557 N N 2.836 121.525 118.700 -0.019 0.000 2.686 557 N HA -0.297 4.441 4.740 -0.003 0.000 0.261 557 N C -1.123 174.378 175.510 -0.015 0.000 1.001 557 N CA 0.803 53.844 53.050 -0.016 0.000 0.764 557 N CB -0.834 37.647 38.487 -0.010 0.000 0.898 557 N HN 0.505 nan 8.380 nan 0.000 0.544 558 K N 0.067 120.453 120.400 -0.023 0.000 2.426 558 K HA 0.291 4.609 4.320 -0.003 0.000 0.251 558 K C -0.302 176.277 176.600 -0.035 0.000 0.941 558 K CA -0.712 55.558 56.287 -0.028 0.000 0.808 558 K CB 1.627 34.108 32.500 -0.032 0.000 1.265 558 K HN 0.094 nan 8.250 nan 0.000 0.432 559 Q N 1.587 121.365 119.800 -0.036 0.000 2.340 559 Q HA 0.135 4.473 4.340 -0.003 0.000 0.249 559 Q C -1.902 174.067 176.000 -0.053 0.000 0.957 559 Q CA -1.643 54.137 55.803 -0.038 0.000 0.882 559 Q CB 1.036 29.754 28.738 -0.033 0.000 1.235 559 Q HN 0.341 nan 8.270 nan 0.000 0.439 560 P HA -0.168 nan 4.420 nan 0.000 0.217 560 P C 0.114 177.357 177.300 -0.095 0.000 1.148 560 P CA 1.396 64.453 63.100 -0.072 0.000 0.828 560 P CB 0.320 31.986 31.700 -0.057 0.000 0.783 561 E N -1.166 118.988 120.200 -0.077 0.000 2.511 561 E HA -0.014 4.334 4.350 -0.003 0.000 0.196 561 E C 0.265 176.818 176.600 -0.079 0.000 1.066 561 E CA 0.269 56.620 56.400 -0.080 0.000 0.871 561 E CB -0.220 29.447 29.700 -0.054 0.000 0.863 561 E HN 0.376 nan 8.360 nan 0.000 0.520 562 D N 0.961 121.315 120.400 -0.076 0.000 2.332 562 D HA 0.113 4.751 4.640 -0.003 0.000 0.252 562 D C -0.318 175.932 176.300 -0.084 0.000 1.050 562 D CA -0.458 53.502 54.000 -0.067 0.000 0.970 562 D CB 1.057 41.827 40.800 -0.050 0.000 1.141 562 D HN -0.144 nan 8.370 nan 0.000 0.485 563 D N 0.861 121.220 120.400 -0.069 0.000 2.455 563 D HA -0.021 4.617 4.640 -0.003 0.000 0.241 563 D C 1.151 177.377 176.300 -0.124 0.000 1.138 563 D CA -0.220 53.733 54.000 -0.079 0.000 0.877 563 D CB 1.218 41.998 40.800 -0.033 0.000 1.187 563 D HN 0.177 nan 8.370 nan 0.000 0.451 564 L N 2.474 123.560 121.223 -0.228 0.000 2.109 564 L HA 0.057 4.395 4.340 -0.003 0.000 0.207 564 L C 0.303 176.901 176.870 -0.454 0.000 1.086 564 L CA 1.418 56.021 54.840 -0.396 0.000 0.760 564 L CB -0.007 41.642 42.059 -0.683 0.000 0.910 564 L HN 0.181 nan 8.230 nan 0.000 0.437 565 F N 1.993 121.876 119.950 -0.111 0.000 2.300 565 F HA 0.283 4.807 4.527 -0.005 0.000 0.364 565 F C -0.091 175.618 175.800 -0.153 0.000 1.090 565 F CA -2.098 55.779 58.000 -0.203 0.000 1.200 565 F CB -0.393 38.503 39.000 -0.173 0.000 1.493 565 F HN 0.116 nan 8.300 nan 0.000 0.518 566 D N 2.610 123.014 120.400 0.006 0.000 2.351 566 D HA 0.138 4.776 4.640 -0.003 0.000 0.251 566 D C 0.489 176.777 176.300 -0.020 0.000 1.137 566 D CA -0.348 53.647 54.000 -0.008 0.000 0.879 566 D CB 0.943 41.734 40.800 -0.015 0.000 1.181 566 D HN 0.567 nan 8.370 nan 0.000 0.448 567 R N -0.506 119.985 120.500 -0.015 0.000 3.261 567 R HA -0.200 4.138 4.340 -0.003 0.000 0.257 567 R C -1.230 175.043 176.300 -0.044 0.000 1.014 567 R CA 0.159 56.243 56.100 -0.026 0.000 0.681 567 R CB -1.374 28.911 30.300 -0.026 0.000 1.155 567 R HN 0.575 nan 8.270 nan 0.000 0.424 568 L N 0.844 122.046 121.223 -0.034 0.000 2.565 568 L HA 0.461 4.799 4.340 -0.003 0.000 0.261 568 L C -1.082 175.773 176.870 -0.025 0.000 0.932 568 L CA -0.361 54.442 54.840 -0.062 0.000 0.878 568 L CB 1.858 43.836 42.059 -0.134 0.000 1.333 568 L HN 0.368 nan 8.230 nan 0.000 0.409 569 N N 0.220 118.897 118.700 -0.038 0.000 2.825 569 N HA 0.351 5.089 4.740 -0.003 0.000 0.253 569 N C 0.083 175.576 175.510 -0.029 0.000 1.426 569 N CA -0.353 52.688 53.050 -0.016 0.000 0.851 569 N CB 1.373 39.856 38.487 -0.005 0.000 1.470 569 N HN 0.523 nan 8.380 nan 0.000 0.517 570 T N -3.080 111.465 114.554 -0.015 0.000 2.822 570 T HA -0.126 4.222 4.350 -0.003 0.000 0.270 570 T C 1.882 176.574 174.700 -0.014 0.000 1.064 570 T CA 1.496 63.587 62.100 -0.016 0.000 1.131 570 T CB -1.046 67.822 68.868 -0.001 0.000 0.858 570 T HN 0.714 nan 8.240 nan 0.000 0.483 571 G N 1.431 110.225 108.800 -0.010 0.000 2.402 571 G HA2 -0.022 3.936 3.960 -0.003 0.000 0.216 571 G HA3 -0.022 3.936 3.960 -0.003 0.000 0.216 571 G C 1.527 176.422 174.900 -0.008 0.000 1.162 571 G CA 0.700 45.796 45.100 -0.007 0.000 0.777 571 G HN 0.577 nan 8.290 nan 0.000 0.539 572 I N 0.077 120.636 120.570 -0.018 0.000 2.252 572 I HA -0.070 4.098 4.170 -0.003 0.000 0.245 572 I C 2.659 178.773 176.117 -0.006 0.000 1.102 572 I CA 0.493 61.780 61.300 -0.021 0.000 1.385 572 I CB -0.176 37.798 38.000 -0.044 0.000 1.064 572 I HN 0.120 nan 8.210 nan 0.000 0.414 573 L N 0.730 121.938 121.223 -0.025 0.000 2.046 573 L HA -0.230 4.108 4.340 -0.003 0.000 0.208 573 L C 2.186 179.061 176.870 0.007 0.000 1.077 573 L CA 1.541 56.369 54.840 -0.020 0.000 0.747 573 L CB -0.356 41.661 42.059 -0.070 0.000 0.896 573 L HN 0.325 nan 8.230 nan 0.000 0.432 574 N N -0.340 118.361 118.700 0.001 0.000 2.396 574 N HA -0.164 4.574 4.740 -0.003 0.000 0.180 574 N C 1.667 177.188 175.510 0.018 0.000 1.028 574 N CA 0.713 53.767 53.050 0.008 0.000 0.893 574 N CB 0.015 38.506 38.487 0.007 0.000 0.967 574 N HN 0.145 nan 8.380 nan 0.000 0.440 575 K N 0.275 120.693 120.400 0.030 0.000 2.103 575 K HA -0.039 4.279 4.320 -0.003 0.000 0.204 575 K C 1.969 178.617 176.600 0.080 0.000 1.052 575 K CA 1.051 57.361 56.287 0.038 0.000 0.945 575 K CB -0.291 32.225 32.500 0.027 0.000 0.722 575 K HN 0.384 nan 8.250 nan 0.000 0.443 576 H N -0.400 118.656 119.070 -0.023 0.000 2.307 576 H HA -0.036 4.518 4.556 -0.004 0.000 0.303 576 H C 1.890 177.216 175.328 -0.003 0.000 1.073 576 H CA 1.569 57.605 56.048 -0.020 0.000 1.338 576 H CB 0.041 29.781 29.762 -0.036 0.000 1.389 576 H HN 0.068 nan 8.280 nan 0.000 0.503 577 L N 0.744 121.903 121.223 -0.108 0.000 2.089 577 L HA -0.240 4.098 4.340 -0.003 0.000 0.213 577 L C 2.822 179.656 176.870 -0.061 0.000 1.079 577 L CA 1.560 56.321 54.840 -0.131 0.000 0.758 577 L CB -0.383 41.657 42.059 -0.031 0.000 0.891 577 L HN 0.351 nan 8.230 nan 0.000 0.433 578 Q N -0.084 119.704 119.800 -0.020 0.000 2.167 578 Q HA -0.184 4.153 4.340 -0.003 0.000 0.202 578 Q C 1.671 177.665 176.000 -0.009 0.000 0.970 578 Q CA 1.575 57.373 55.803 -0.008 0.000 0.855 578 Q CB -0.063 28.677 28.738 0.002 0.000 0.911 578 Q HN 0.427 nan 8.270 nan 0.000 0.438 579 D N -0.514 119.887 120.400 0.002 0.000 2.103 579 D HA -0.089 4.549 4.640 -0.003 0.000 0.199 579 D C 1.881 178.175 176.300 -0.010 0.000 0.978 579 D CA 0.833 54.842 54.000 0.015 0.000 0.829 579 D CB -0.160 40.680 40.800 0.067 0.000 0.981 579 D HN 0.274 nan 8.370 nan 0.000 0.464 580 L N -0.470 120.721 121.223 -0.053 0.000 1.971 580 L HA -0.096 4.242 4.340 -0.003 0.000 0.215 580 L C 1.446 178.286 176.870 -0.050 0.000 1.072 580 L CA 0.912 55.708 54.840 -0.072 0.000 0.758 580 L CB -0.198 41.766 42.059 -0.158 0.000 0.889 580 L HN 0.108 nan 8.230 nan 0.000 0.433 581 M N -0.562 119.010 119.600 -0.046 0.000 2.464 581 M HA 0.299 4.777 4.480 -0.003 0.000 0.308 581 M C -1.131 175.149 176.300 -0.033 0.000 1.127 581 M CA -0.748 54.526 55.300 -0.042 0.000 0.913 581 M CB 2.304 34.871 32.600 -0.055 0.000 1.689 581 M HN -0.155 nan 8.290 nan 0.000 0.445 582 E N 2.136 122.316 120.200 -0.033 0.000 2.415 582 E HA 0.351 4.699 4.350 -0.003 0.000 0.260 582 E C 0.879 177.462 176.600 -0.029 0.000 1.016 582 E CA 1.660 58.043 56.400 -0.028 0.000 0.924 582 E CB 0.192 29.874 29.700 -0.030 0.000 0.961 582 E HN 0.883 nan 8.360 nan 0.000 0.459 583 G N 2.217 111.003 108.800 -0.023 0.000 2.179 583 G HA2 -0.293 3.665 3.960 -0.003 0.000 0.260 583 G HA3 -0.293 3.665 3.960 -0.003 0.000 0.260 583 G C 0.032 174.925 174.900 -0.011 0.000 0.977 583 G CA 0.111 45.198 45.100 -0.021 0.000 0.641 583 G HN 0.423 nan 8.290 nan 0.000 0.533 584 L N 1.921 123.141 121.223 -0.005 0.000 2.464 584 L HA 0.779 5.117 4.340 -0.003 0.000 0.264 584 L C 0.885 177.776 176.870 0.036 0.000 1.199 584 L CA 1.262 56.114 54.840 0.019 0.000 0.818 584 L CB 1.167 43.240 42.059 0.025 0.000 1.102 584 L HN 0.773 nan 8.230 nan 0.000 0.473 585 T N -0.272 114.326 114.554 0.074 0.000 2.718 585 T HA 0.525 4.873 4.350 -0.003 0.000 0.306 585 T C 0.288 175.068 174.700 0.132 0.000 1.485 585 T CA -0.299 61.843 62.100 0.071 0.000 0.997 585 T CB 0.681 69.576 68.868 0.045 0.000 1.504 585 T HN 0.591 nan 8.240 nan 0.000 0.497 586 A N 0.518 123.397 122.820 0.098 0.000 2.066 586 A HA 0.041 4.359 4.320 -0.003 0.000 0.218 586 A C 2.039 179.729 177.584 0.176 0.000 1.157 586 A CA 1.485 53.595 52.037 0.122 0.000 0.670 586 A CB -0.860 18.150 19.000 0.017 0.000 0.804 586 A HN 0.904 nan 8.150 nan 0.000 0.453 587 K N -0.243 120.237 120.400 0.133 0.000 2.148 587 K HA -0.023 4.295 4.320 -0.003 0.000 0.204 587 K C 1.346 178.048 176.600 0.170 0.000 1.050 587 K CA 1.375 57.739 56.287 0.129 0.000 0.942 587 K CB -0.730 31.821 32.500 0.085 0.000 0.724 587 K HN 0.161 nan 8.250 nan 0.000 0.446 588 V N 0.883 120.901 119.914 0.173 0.000 2.546 588 V HA -0.216 3.902 4.120 -0.003 0.000 0.254 588 V C 1.862 178.065 176.094 0.182 0.000 1.076 588 V CA 1.548 63.938 62.300 0.150 0.000 1.087 588 V CB -0.920 30.954 31.823 0.086 0.000 0.674 588 V HN 0.192 nan 8.190 nan 0.000 0.470 589 F N 0.206 120.232 119.950 0.126 0.000 2.325 589 F HA 0.014 4.540 4.527 -0.002 0.000 0.299 589 F C 2.498 178.406 175.800 0.179 0.000 1.090 589 F CA 1.163 59.264 58.000 0.167 0.000 1.392 589 F CB -0.174 38.892 39.000 0.109 0.000 1.053 589 F HN 0.003 nan 8.300 nan 0.000 0.521 590 R N -0.996 119.673 120.500 0.281 0.000 2.140 590 R HA -0.010 4.328 4.340 -0.003 0.000 0.213 590 R C 1.940 178.329 176.300 0.148 0.000 1.059 590 R CA 1.566 57.768 56.100 0.171 0.000 1.000 590 R CB -0.636 29.734 30.300 0.117 0.000 0.910 590 R HN 0.199 nan 8.270 nan 0.000 0.455 591 T N 0.416 115.078 114.554 0.180 0.000 2.812 591 T HA -0.169 4.179 4.350 -0.003 0.000 0.264 591 T C 1.532 176.349 174.700 0.195 0.000 1.042 591 T CA 1.112 63.329 62.100 0.196 0.000 1.140 591 T CB -0.429 68.559 68.868 0.201 0.000 0.870 591 T HN 0.282 nan 8.240 nan 0.000 0.445 592 Y N 2.586 122.972 120.300 0.142 0.000 2.109 592 Y HA -0.116 4.432 4.550 -0.004 0.000 0.285 592 Y C 2.038 177.990 175.900 0.086 0.000 1.131 592 Y CA 1.407 59.619 58.100 0.187 0.000 1.121 592 Y CB -0.859 37.640 38.460 0.065 0.000 0.987 592 Y HN 0.141 nan 8.280 nan 0.000 0.495 593 N N 0.188 118.835 118.700 -0.088 0.000 2.272 593 N HA -0.181 4.557 4.740 -0.003 0.000 0.185 593 N C 1.835 177.238 175.510 -0.178 0.000 1.014 593 N CA 1.042 53.998 53.050 -0.156 0.000 0.870 593 N CB -0.265 38.273 38.487 0.085 0.000 0.975 593 N HN 0.553 nan 8.380 nan 0.000 0.433 594 A N 0.002 122.750 122.820 -0.120 0.000 1.843 594 A HA -0.022 4.296 4.320 -0.003 0.000 0.213 594 A C 2.334 179.772 177.584 -0.243 0.000 1.202 594 A CA 1.243 53.208 52.037 -0.120 0.000 0.607 594 A CB -0.723 18.264 19.000 -0.022 0.000 0.847 594 A HN 0.164 nan 8.150 nan 0.000 0.445 595 S N -0.446 115.039 115.700 -0.357 0.000 2.348 595 S HA -0.154 4.314 4.470 -0.003 0.000 0.221 595 S C 1.862 176.039 174.600 -0.705 0.000 1.033 595 S CA 1.551 59.350 58.200 -0.668 0.000 1.010 595 S CB -0.431 62.069 63.200 -1.167 0.000 0.891 595 S HN 0.476 nan 8.310 nan 0.000 0.442 596 I N 1.411 121.579 120.570 -0.670 0.000 2.454 596 I HA -0.139 4.029 4.170 -0.003 0.000 0.254 596 I C 2.009 177.975 176.117 -0.251 0.000 1.156 596 I CA 1.364 62.446 61.300 -0.363 0.000 1.433 596 I CB -0.392 37.343 38.000 -0.442 0.000 1.082 596 I HN 0.198 nan 8.210 nan 0.000 0.432 597 T N -0.068 114.327 114.554 -0.265 0.000 3.014 597 T HA -0.008 4.340 4.350 -0.003 0.000 0.263 597 T C 1.646 176.229 174.700 -0.194 0.000 1.078 597 T CA 0.923 62.916 62.100 -0.179 0.000 1.135 597 T CB -0.071 68.711 68.868 -0.144 0.000 0.895 597 T HN 0.261 nan 8.240 nan 0.000 0.480 598 L N 1.294 122.363 121.223 -0.256 0.000 2.044 598 L HA 0.084 4.422 4.340 -0.003 0.000 0.205 598 L C 2.503 179.218 176.870 -0.258 0.000 1.075 598 L CA 1.787 56.448 54.840 -0.298 0.000 0.747 598 L CB -0.608 41.238 42.059 -0.355 0.000 0.903 598 L HN 0.169 nan 8.230 nan 0.000 0.435 599 Q N -0.970 118.707 119.800 -0.204 0.000 2.079 599 Q HA -0.259 4.079 4.340 -0.003 0.000 0.200 599 Q C 2.199 178.182 176.000 -0.029 0.000 0.974 599 Q CA 1.909 57.658 55.803 -0.090 0.000 0.840 599 Q CB -0.321 28.401 28.738 -0.028 0.000 0.898 599 Q HN 0.697 nan 8.270 nan 0.000 0.430 600 Q N -0.354 119.421 119.800 -0.043 0.000 2.297 600 Q HA -0.153 4.185 4.340 -0.003 0.000 0.204 600 Q C 1.553 177.545 176.000 -0.013 0.000 0.962 600 Q CA 1.116 56.915 55.803 -0.006 0.000 0.879 600 Q CB 0.141 28.878 28.738 -0.001 0.000 0.947 600 Q HN 0.499 nan 8.270 nan 0.000 0.462 601 Q N -0.023 119.740 119.800 -0.060 0.000 2.398 601 Q HA 0.112 4.450 4.340 -0.003 0.000 0.204 601 Q C 2.077 178.041 176.000 -0.061 0.000 0.932 601 Q CA 0.182 55.946 55.803 -0.066 0.000 0.916 601 Q CB 0.401 29.076 28.738 -0.104 0.000 1.024 601 Q HN 0.417 nan 8.270 nan 0.000 0.504 602 L N -0.013 121.172 121.223 -0.062 0.000 2.179 602 L HA -0.116 4.222 4.340 -0.003 0.000 0.208 602 L C 2.188 179.159 176.870 0.170 0.000 1.096 602 L CA 0.895 55.737 54.840 0.004 0.000 0.779 602 L CB -0.032 41.986 42.059 -0.067 0.000 0.922 602 L HN 0.054 nan 8.230 nan 0.000 0.443 603 K N 0.103 120.591 120.400 0.146 0.000 2.097 603 K HA -0.157 4.161 4.320 -0.003 0.000 0.205 603 K C 1.749 178.416 176.600 0.111 0.000 1.050 603 K CA 1.163 57.553 56.287 0.172 0.000 0.938 603 K CB 0.108 32.687 32.500 0.130 0.000 0.718 603 K HN 0.198 nan 8.250 nan 0.000 0.442 604 E N -0.110 120.126 120.200 0.060 0.000 2.502 604 E HA 0.009 4.357 4.350 -0.003 0.000 0.194 604 E C 1.181 177.791 176.600 0.016 0.000 1.062 604 E CA 0.243 56.663 56.400 0.033 0.000 0.867 604 E CB 0.394 30.104 29.700 0.016 0.000 0.888 604 E HN 0.200 nan 8.360 nan 0.000 0.510 605 L N -0.848 120.385 121.223 0.017 0.000 2.777 605 L HA 0.122 4.460 4.340 -0.003 0.000 0.172 605 L C 0.586 177.438 176.870 -0.030 0.000 1.179 605 L CA 0.039 54.875 54.840 -0.006 0.000 0.859 605 L CB 0.006 42.055 42.059 -0.017 0.000 1.269 605 L HN -0.121 nan 8.230 nan 0.000 0.511 606 T N 2.710 117.254 114.554 -0.016 0.000 2.709 606 T HA 0.193 4.541 4.350 -0.003 0.000 0.269 606 T C 0.026 174.502 174.700 -0.374 0.000 1.008 606 T CA 0.029 62.001 62.100 -0.213 0.000 1.194 606 T CB 0.098 68.788 68.868 -0.296 0.000 0.986 606 T HN 0.319 nan 8.240 nan 0.000 0.508 607 A N 5.842 128.432 122.820 -0.383 0.000 2.317 607 A HA 0.648 4.966 4.320 -0.003 0.000 0.327 607 A C -1.411 175.927 177.584 -0.411 0.000 1.178 607 A CA -2.020 49.844 52.037 -0.288 0.000 0.817 607 A CB 0.950 19.865 19.000 -0.142 0.000 1.189 607 A HN 0.451 nan 8.150 nan 0.000 0.489 608 P HA -0.159 nan 4.420 nan 0.000 0.216 608 P C 0.556 177.855 177.300 -0.000 0.000 1.150 608 P CA 1.445 64.563 63.100 0.031 0.000 0.837 608 P CB 0.196 32.033 31.700 0.228 0.000 0.786 609 D N -0.153 120.229 120.400 -0.031 0.000 2.097 609 D HA -0.106 4.532 4.640 -0.003 0.000 0.195 609 D C 0.601 176.874 176.300 -0.046 0.000 0.989 609 D CA 0.803 54.789 54.000 -0.024 0.000 0.827 609 D CB -0.740 40.047 40.800 -0.021 0.000 0.966 609 D HN 0.318 nan 8.370 nan 0.000 0.456 610 E N 1.506 121.655 120.200 -0.086 0.000 2.467 610 E HA 0.014 4.362 4.350 -0.003 0.000 0.264 610 E C 0.457 177.009 176.600 -0.080 0.000 1.020 610 E CA -0.062 56.286 56.400 -0.087 0.000 0.945 610 E CB 0.271 29.902 29.700 -0.115 0.000 0.942 610 E HN 0.386 nan 8.360 nan 0.000 0.449 611 N N 1.116 119.784 118.700 -0.054 0.000 2.408 611 N HA 0.046 4.784 4.740 -0.003 0.000 0.260 611 N C 0.701 176.182 175.510 -0.049 0.000 1.242 611 N CA -0.660 52.364 53.050 -0.043 0.000 0.959 611 N CB 0.664 39.135 38.487 -0.027 0.000 1.201 611 N HN 0.284 nan 8.380 nan 0.000 0.511 612 I N -0.832 119.714 120.570 -0.040 0.000 2.145 612 I HA -0.190 3.978 4.170 -0.003 0.000 0.244 612 I C -1.004 175.104 176.117 -0.015 0.000 1.075 612 I CA 1.322 62.601 61.300 -0.036 0.000 1.332 612 I CB -1.473 36.510 38.000 -0.029 0.000 1.033 612 I HN 0.617 nan 8.210 nan 0.000 0.410 613 P HA 0.110 nan 4.420 nan 0.000 0.245 613 P C 1.111 178.417 177.300 0.010 0.000 1.206 613 P CA 0.905 64.007 63.100 0.003 0.000 0.781 613 P CB 0.189 31.888 31.700 -0.002 0.000 0.994 614 A N -0.186 122.632 122.820 -0.003 0.000 1.975 614 A HA -0.049 4.269 4.320 -0.003 0.000 0.215 614 A C 2.028 179.622 177.584 0.016 0.000 1.170 614 A CA 1.079 53.114 52.037 -0.004 0.000 0.656 614 A CB -0.538 18.445 19.000 -0.028 0.000 0.821 614 A HN 0.046 nan 8.150 nan 0.000 0.449 615 K N -0.076 120.334 120.400 0.017 0.000 2.026 615 K HA -0.010 4.308 4.320 -0.003 0.000 0.208 615 K C 1.690 178.468 176.600 0.295 0.000 1.048 615 K CA 1.486 57.836 56.287 0.104 0.000 0.929 615 K CB -0.360 32.101 32.500 -0.065 0.000 0.713 615 K HN 0.465 nan 8.250 nan 0.000 0.439 616 I N 1.561 122.256 120.570 0.208 0.000 2.236 616 I HA -0.318 3.850 4.170 -0.003 0.000 0.249 616 I C 2.334 178.523 176.117 0.120 0.000 1.102 616 I CA 0.947 62.334 61.300 0.145 0.000 1.365 616 I CB -0.244 37.787 38.000 0.051 0.000 1.051 616 I HN 0.280 nan 8.210 nan 0.000 0.420 617 L N -0.348 120.924 121.223 0.082 0.000 2.109 617 L HA -0.153 4.185 4.340 -0.003 0.000 0.207 617 L C 2.477 179.375 176.870 0.047 0.000 1.086 617 L CA 1.818 56.688 54.840 0.050 0.000 0.760 617 L CB -0.606 41.468 42.059 0.025 0.000 0.910 617 L HN 0.151 nan 8.230 nan 0.000 0.437 618 S N -1.118 114.622 115.700 0.068 0.000 2.382 618 S HA -0.232 4.236 4.470 -0.003 0.000 0.228 618 S C 1.812 176.416 174.600 0.006 0.000 1.027 618 S CA 1.331 59.557 58.200 0.042 0.000 0.991 618 S CB -0.354 62.883 63.200 0.061 0.000 0.823 618 S HN 0.651 nan 8.310 nan 0.000 0.469 619 Y N 2.190 122.420 120.300 -0.117 0.000 2.133 619 Y HA -0.077 4.471 4.550 -0.003 0.000 0.287 619 Y C 1.939 177.688 175.900 -0.252 0.000 1.134 619 Y CA 1.991 59.876 58.100 -0.359 0.000 1.133 619 Y CB -0.569 37.528 38.460 -0.607 0.000 0.987 619 Y HN 0.316 nan 8.280 nan 0.000 0.502 620 N N -0.404 118.350 118.700 0.089 0.000 2.289 620 N HA -0.148 4.590 4.740 -0.003 0.000 0.184 620 N C 1.691 177.162 175.510 -0.066 0.000 1.016 620 N CA 0.703 53.773 53.050 0.033 0.000 0.872 620 N CB -0.067 38.462 38.487 0.069 0.000 0.973 620 N HN 0.310 nan 8.380 nan 0.000 0.433 621 R N 0.273 120.730 120.500 -0.073 0.000 2.153 621 R HA 0.076 4.414 4.340 -0.003 0.000 0.218 621 R C 1.979 178.203 176.300 -0.126 0.000 1.072 621 R CA 0.776 56.831 56.100 -0.076 0.000 0.990 621 R CB -0.044 30.226 30.300 -0.049 0.000 0.889 621 R HN 0.220 nan 8.270 nan 0.000 0.452 622 A N 1.132 123.822 122.820 -0.216 0.000 1.898 622 A HA -0.146 4.172 4.320 -0.003 0.000 0.214 622 A C 1.856 179.257 177.584 -0.304 0.000 1.183 622 A CA 1.262 53.131 52.037 -0.279 0.000 0.622 622 A CB -0.587 18.166 19.000 -0.410 0.000 0.824 622 A HN 0.332 nan 8.150 nan 0.000 0.444 623 N N -0.815 117.654 118.700 -0.385 0.000 2.069 623 N HA -0.205 4.533 4.740 -0.003 0.000 0.191 623 N C 2.025 177.451 175.510 -0.139 0.000 1.031 623 N CA 1.469 54.344 53.050 -0.292 0.000 0.852 623 N CB -0.143 38.196 38.487 -0.247 0.000 1.018 623 N HN 0.449 nan 8.380 nan 0.000 0.423 624 R N 0.014 120.450 120.500 -0.106 0.000 2.091 624 R HA -0.117 4.220 4.340 -0.003 0.000 0.238 624 R C 2.100 178.368 176.300 -0.053 0.000 1.136 624 R CA 1.385 57.452 56.100 -0.054 0.000 0.959 624 R CB -0.266 30.008 30.300 -0.043 0.000 0.856 624 R HN 0.278 nan 8.270 nan 0.000 0.437 625 A N -0.135 122.637 122.820 -0.080 0.000 1.978 625 A HA -0.125 4.193 4.320 -0.003 0.000 0.220 625 A C 2.160 179.704 177.584 -0.067 0.000 1.170 625 A CA 1.593 53.588 52.037 -0.070 0.000 0.636 625 A CB -0.291 18.657 19.000 -0.087 0.000 0.810 625 A HN 0.204 nan 8.150 nan 0.000 0.448 626 V N -0.593 119.271 119.914 -0.082 0.000 2.407 626 V HA -0.114 4.004 4.120 -0.003 0.000 0.245 626 V C 2.973 179.037 176.094 -0.050 0.000 1.041 626 V CA 1.585 63.841 62.300 -0.073 0.000 1.040 626 V CB -1.200 30.576 31.823 -0.079 0.000 0.671 626 V HN 0.568 nan 8.190 nan 0.000 0.455 627 A N 0.417 123.232 122.820 -0.008 0.000 1.972 627 A HA -0.121 4.197 4.320 -0.003 0.000 0.219 627 A C 2.129 179.702 177.584 -0.017 0.000 1.169 627 A CA 1.749 53.807 52.037 0.036 0.000 0.635 627 A CB -0.551 18.503 19.000 0.089 0.000 0.810 627 A HN 0.572 nan 8.150 nan 0.000 0.446 628 I N -1.065 119.494 120.570 -0.018 0.000 2.439 628 I HA -0.142 4.026 4.170 -0.003 0.000 0.251 628 I C 2.351 178.458 176.117 -0.016 0.000 1.139 628 I CA 0.748 62.042 61.300 -0.009 0.000 1.438 628 I CB -0.377 37.621 38.000 -0.003 0.000 1.085 628 I HN 0.344 nan 8.210 nan 0.000 0.427 629 L N 1.013 122.212 121.223 -0.041 0.000 2.005 629 L HA -0.142 4.196 4.340 -0.003 0.000 0.207 629 L C 2.258 179.068 176.870 -0.100 0.000 1.072 629 L CA 1.939 56.754 54.840 -0.042 0.000 0.744 629 L CB -0.579 41.452 42.059 -0.048 0.000 0.895 629 L HN 0.253 nan 8.230 nan 0.000 0.433 630 C N 0.875 120.052 119.300 -0.205 0.000 2.511 630 C HA 0.041 4.499 4.460 -0.003 0.000 0.277 630 C C 1.489 176.198 174.990 -0.469 0.000 1.451 630 C CA 0.616 59.392 59.018 -0.403 0.000 1.735 630 C CB -2.415 24.919 27.740 -0.676 0.000 1.704 630 C HN 0.812 nan 8.230 nan 0.000 0.571 631 N N 0.144 118.711 118.700 -0.220 0.000 2.725 631 N HA -0.212 4.526 4.740 -0.003 0.000 0.249 631 N C -0.408 175.092 175.510 -0.018 0.000 1.103 631 N CA 0.137 53.151 53.050 -0.060 0.000 0.707 631 N CB -1.386 37.110 38.487 0.015 0.000 1.043 631 N HN 0.748 nan 8.380 nan 0.000 0.553 632 H N 1.040 120.120 119.070 0.016 0.000 3.268 632 H HA 0.092 4.646 4.556 -0.004 0.000 0.213 632 H C 0.464 175.801 175.328 0.014 0.000 1.858 632 H CA -0.170 55.887 56.048 0.014 0.000 1.386 632 H CB 0.196 29.966 29.762 0.014 0.000 1.734 632 H HN 0.304 nan 8.280 nan 0.000 0.612 633 Q N 1.477 121.354 119.800 0.127 0.000 2.443 633 Q HA 0.276 4.614 4.340 -0.003 0.000 0.232 633 Q C 0.230 176.266 176.000 0.060 0.000 1.026 633 Q CA 0.075 55.922 55.803 0.074 0.000 0.924 633 Q CB 1.377 30.144 28.738 0.048 0.000 1.256 633 Q HN 0.524 nan 8.270 nan 0.000 0.519 634 R N -0.744 119.780 120.500 0.041 0.000 2.707 634 R HA 0.638 4.976 4.340 -0.003 0.000 0.272 634 R C -1.979 174.336 176.300 0.025 0.000 1.011 634 R CA -0.441 55.679 56.100 0.033 0.000 0.893 634 R CB 1.710 32.030 30.300 0.034 0.000 1.233 634 R HN 0.667 nan 8.270 nan 0.000 0.464 635 A N 3.634 126.468 122.820 0.023 0.000 2.304 635 A HA 0.560 4.878 4.320 -0.003 0.000 0.323 635 A C -2.407 175.190 177.584 0.023 0.000 1.195 635 A CA -1.819 50.228 52.037 0.016 0.000 0.826 635 A CB 0.875 19.881 19.000 0.010 0.000 1.184 635 A HN 0.503 nan 8.150 nan 0.000 0.496 636 P HA 0.228 nan 4.420 nan 0.000 0.262 636 P C -2.358 174.964 177.300 0.038 0.000 1.199 636 P CA -0.327 62.791 63.100 0.030 0.000 0.763 636 P CB -0.340 31.370 31.700 0.016 0.000 0.790 637 P HA -0.128 nan 4.420 nan 0.000 0.257 637 P C -0.102 177.203 177.300 0.007 0.000 1.153 637 P CA 0.498 63.700 63.100 0.169 0.000 0.762 637 P CB 0.150 32.054 31.700 0.340 0.000 0.743 638 K N 3.484 123.778 120.400 -0.176 0.000 2.196 638 K HA -0.104 4.214 4.320 -0.003 0.000 0.254 638 K C 0.363 176.497 176.600 -0.777 0.000 1.303 638 K CA 0.924 56.954 56.287 -0.428 0.000 1.306 638 K CB -1.235 31.043 32.500 -0.371 0.000 0.803 638 K HN 0.598 nan 8.250 nan 0.000 0.469 639 T N 0.951 115.264 114.554 -0.400 0.000 4.210 639 T HA -0.178 4.170 4.350 -0.003 0.000 0.329 639 T C 0.227 174.808 174.700 -0.198 0.000 0.793 639 T CA 1.081 63.013 62.100 -0.279 0.000 1.935 639 T CB -1.281 67.440 68.868 -0.245 0.000 1.918 639 T HN 0.422 nan 8.240 nan 0.000 0.875 640 F N 0.413 120.358 119.950 -0.008 0.000 2.664 640 F HA 0.291 4.816 4.527 -0.003 0.000 0.303 640 F C 1.566 177.363 175.800 -0.006 0.000 1.092 640 F CA -1.069 56.926 58.000 -0.007 0.000 1.305 640 F CB 0.376 39.371 39.000 -0.007 0.000 1.054 640 F HN 0.151 nan 8.300 nan 0.000 0.565 641 E N 0.541 120.817 120.200 0.127 0.000 2.349 641 E HA 0.086 4.434 4.350 -0.003 0.000 0.201 641 E C 1.196 177.826 176.600 0.050 0.000 1.087 641 E CA 0.150 56.596 56.400 0.076 0.000 1.128 641 E CB 0.136 29.864 29.700 0.046 0.000 1.188 641 E HN 0.178 nan 8.360 nan 0.000 0.445 642 K N -0.225 120.212 120.400 0.062 0.000 2.358 642 K HA 0.076 4.394 4.320 -0.003 0.000 0.200 642 K C 1.361 177.987 176.600 0.044 0.000 1.030 642 K CA 0.164 56.476 56.287 0.042 0.000 1.097 642 K CB 0.642 33.166 32.500 0.040 0.000 0.862 642 K HN 0.026 nan 8.250 nan 0.000 0.534 643 S N -0.356 115.378 115.700 0.057 0.000 2.701 643 S HA 0.027 4.495 4.470 -0.003 0.000 0.220 643 S C 1.596 176.213 174.600 0.028 0.000 0.954 643 S CA 0.083 58.307 58.200 0.041 0.000 0.936 643 S CB 0.064 63.291 63.200 0.046 0.000 0.777 643 S HN 0.039 nan 8.310 nan 0.000 0.518 644 M N 0.884 120.500 119.600 0.027 0.000 2.534 644 M HA 0.484 4.962 4.480 -0.003 0.000 0.263 644 M C 1.699 178.008 176.300 0.014 0.000 1.152 644 M CA 1.149 56.461 55.300 0.019 0.000 1.145 644 M CB -0.477 32.135 32.600 0.019 0.000 1.333 644 M HN 0.296 nan 8.290 nan 0.000 0.477 645 M N -0.953 118.656 119.600 0.015 0.000 2.334 645 M HA -0.006 4.471 4.480 -0.003 0.000 0.266 645 M C 0.909 177.215 176.300 0.010 0.000 1.082 645 M CA 0.943 56.249 55.300 0.011 0.000 1.141 645 M CB -0.244 32.362 32.600 0.012 0.000 1.380 645 M HN 0.192 nan 8.290 nan 0.000 0.440 646 N N 0.255 118.963 118.700 0.012 0.000 2.362 646 N HA 0.087 4.824 4.740 -0.003 0.000 0.211 646 N C 0.620 176.134 175.510 0.006 0.000 1.170 646 N CA 0.276 53.332 53.050 0.009 0.000 0.828 646 N CB 0.666 39.160 38.487 0.011 0.000 1.034 646 N HN 0.210 nan 8.380 nan 0.000 0.475 647 L N -0.435 120.791 121.223 0.006 0.000 2.953 647 L HA 0.159 4.497 4.340 -0.003 0.000 0.258 647 L C 1.773 178.645 176.870 0.004 0.000 1.100 647 L CA 0.387 55.230 54.840 0.004 0.000 0.971 647 L CB 0.399 42.461 42.059 0.005 0.000 1.474 647 L HN -0.085 nan 8.230 nan 0.000 0.540 648 Q N -0.631 119.172 119.800 0.005 0.000 2.354 648 Q HA -0.020 4.318 4.340 -0.003 0.000 0.203 648 Q C 1.798 177.799 176.000 0.003 0.000 0.933 648 Q CA 1.550 57.355 55.803 0.004 0.000 0.901 648 Q CB 0.384 29.125 28.738 0.004 0.000 1.007 648 Q HN 0.617 nan 8.270 nan 0.000 0.495 649 T N -1.844 112.712 114.554 0.003 0.000 2.857 649 T HA -0.016 4.332 4.350 -0.003 0.000 0.266 649 T C 1.676 176.377 174.700 0.001 0.000 1.048 649 T CA 0.755 62.856 62.100 0.002 0.000 1.139 649 T CB -0.036 68.834 68.868 0.003 0.000 0.874 649 T HN 0.148 nan 8.240 nan 0.000 0.455 650 K N 0.689 121.090 120.400 0.001 0.000 2.209 650 K HA 0.122 4.440 4.320 -0.003 0.000 0.204 650 K C 2.092 178.692 176.600 -0.000 0.000 1.048 650 K CA 1.081 57.368 56.287 0.000 0.000 0.940 650 K CB -0.304 32.196 32.500 -0.000 0.000 0.729 650 K HN 0.415 nan 8.250 nan 0.000 0.451 651 I N 0.870 121.440 120.570 0.000 0.000 2.339 651 I HA -0.171 3.997 4.170 -0.003 0.000 0.245 651 I C 0.942 177.059 176.117 -0.000 0.000 1.096 651 I CA 0.913 62.212 61.300 -0.000 0.000 1.408 651 I CB 0.014 38.014 38.000 0.000 0.000 1.092 651 I HN -0.004 nan 8.210 nan 0.000 0.423 652 D N 0.933 121.333 120.400 0.000 0.000 2.348 652 D HA 0.072 4.710 4.640 -0.003 0.000 0.248 652 D C 1.245 177.545 176.300 -0.000 0.000 1.142 652 D CA 0.417 54.417 54.000 0.000 0.000 0.904 652 D CB 0.421 41.221 40.800 0.000 0.000 0.901 652 D HN 0.360 nan 8.370 nan 0.000 0.523 653 A N -0.164 122.655 122.820 -0.000 0.000 1.964 653 A HA 0.064 4.382 4.320 -0.003 0.000 0.198 653 A C 1.930 179.514 177.584 -0.001 0.000 1.599 653 A CA 0.065 52.102 52.037 -0.000 0.000 0.968 653 A CB 0.148 19.148 19.000 -0.000 0.000 1.029 653 A HN 0.001 nan 8.150 nan 0.000 0.508 654 K N 1.005 121.404 120.400 -0.001 0.000 2.283 654 K HA 0.029 4.347 4.320 -0.003 0.000 0.202 654 K C 1.562 178.161 176.600 -0.001 0.000 1.048 654 K CA 1.459 57.746 56.287 -0.001 0.000 0.948 654 K CB -0.230 32.269 32.500 -0.002 0.000 0.742 654 K HN 0.427 nan 8.250 nan 0.000 0.458 655 K N -0.002 120.398 120.400 -0.001 0.000 2.288 655 K HA -0.072 4.246 4.320 -0.003 0.000 0.201 655 K C 1.646 178.245 176.600 -0.001 0.000 1.048 655 K CA 1.174 57.460 56.287 -0.001 0.000 0.956 655 K CB 0.099 32.599 32.500 -0.001 0.000 0.746 655 K HN 0.268 nan 8.250 nan 0.000 0.461 656 E N 0.468 120.668 120.200 -0.001 0.000 2.170 656 E HA -0.092 4.256 4.350 -0.003 0.000 0.191 656 E C 1.842 178.441 176.600 -0.001 0.000 0.981 656 E CA 0.474 56.873 56.400 -0.001 0.000 0.830 656 E CB 0.298 29.997 29.700 -0.001 0.000 0.775 656 E HN 0.292 nan 8.360 nan 0.000 0.470 657 Q N 0.117 119.916 119.800 -0.001 0.000 2.172 657 Q HA -0.105 4.233 4.340 -0.003 0.000 0.200 657 Q C 2.040 178.039 176.000 -0.002 0.000 0.964 657 Q CA 0.728 56.530 55.803 -0.001 0.000 0.855 657 Q CB 0.153 28.890 28.738 -0.001 0.000 0.918 657 Q HN 0.176 nan 8.270 nan 0.000 0.444 658 L N -0.422 120.800 121.223 -0.002 0.000 2.416 658 L HA 0.195 4.533 4.340 -0.003 0.000 0.216 658 L C 1.968 178.837 176.870 -0.002 0.000 1.098 658 L CA 0.739 55.578 54.840 -0.002 0.000 0.840 658 L CB -0.114 41.944 42.059 -0.002 0.000 0.981 658 L HN 0.023 nan 8.230 nan 0.000 0.462 659 A N -0.499 122.320 122.820 -0.001 0.000 1.902 659 A HA -0.184 4.134 4.320 -0.003 0.000 0.217 659 A C 1.805 179.388 177.584 -0.001 0.000 1.181 659 A CA 1.985 54.021 52.037 -0.001 0.000 0.623 659 A CB -0.550 18.450 19.000 -0.001 0.000 0.818 659 A HN 0.494 nan 8.150 nan 0.000 0.443 660 D N -0.512 119.887 120.400 -0.001 0.000 2.348 660 D HA 0.209 4.847 4.640 -0.003 0.000 0.211 660 D C 1.831 178.131 176.300 -0.001 0.000 0.998 660 D CA 0.933 54.933 54.000 -0.001 0.000 0.873 660 D CB -0.020 40.779 40.800 -0.001 0.000 0.925 660 D HN 0.436 nan 8.370 nan 0.000 0.524 661 A N 0.536 123.355 122.820 -0.001 0.000 2.119 661 A HA -0.038 4.280 4.320 -0.003 0.000 0.216 661 A C 2.110 179.693 177.584 -0.002 0.000 1.152 661 A CA 0.511 52.547 52.037 -0.002 0.000 0.708 661 A CB -0.003 18.996 19.000 -0.002 0.000 0.805 661 A HN 0.029 nan 8.150 nan 0.000 0.460 662 R N -0.901 119.598 120.500 -0.002 0.000 2.090 662 R HA 0.089 4.427 4.340 -0.003 0.000 0.219 662 R C 2.164 178.464 176.300 -0.001 0.000 1.100 662 R CA 0.840 56.940 56.100 -0.001 0.000 0.991 662 R CB -0.208 30.091 30.300 -0.002 0.000 0.893 662 R HN 0.362 nan 8.270 nan 0.000 0.443 663 R N 0.693 121.192 120.500 -0.001 0.000 2.152 663 R HA -0.102 4.236 4.340 -0.003 0.000 0.232 663 R C 1.200 177.500 176.300 -0.001 0.000 1.117 663 R CA 1.350 57.449 56.100 -0.001 0.000 0.981 663 R CB -0.007 30.293 30.300 -0.001 0.000 0.870 663 R HN 0.130 nan 8.270 nan 0.000 0.451 664 D N -0.497 119.902 120.400 -0.001 0.000 2.249 664 D HA -0.072 4.566 4.640 -0.003 0.000 0.205 664 D C 1.481 177.781 176.300 -0.001 0.000 0.962 664 D CA 0.480 54.480 54.000 -0.001 0.000 0.860 664 D CB 0.175 40.974 40.800 -0.001 0.000 0.955 664 D HN 0.079 nan 8.370 nan 0.000 0.505 665 L N 0.310 121.532 121.223 -0.001 0.000 2.162 665 L HA 0.065 4.403 4.340 -0.003 0.000 0.205 665 L C 1.607 178.476 176.870 -0.001 0.000 1.086 665 L CA 1.493 56.333 54.840 -0.001 0.000 0.778 665 L CB -0.043 42.015 42.059 -0.001 0.000 0.928 665 L HN -0.297 nan 8.230 nan 0.000 0.446 666 K N -0.122 120.277 120.400 -0.001 0.000 2.442 666 K HA -0.027 4.290 4.320 -0.003 0.000 0.198 666 K C 2.156 178.756 176.600 -0.001 0.000 1.042 666 K CA 1.093 57.379 56.287 -0.001 0.000 0.958 666 K CB -0.300 32.200 32.500 -0.001 0.000 0.766 666 K HN 0.658 nan 8.250 nan 0.000 0.474 667 S N -1.187 114.513 115.700 -0.001 0.000 2.421 667 S HA 0.099 4.567 4.470 -0.003 0.000 0.224 667 S C 2.151 176.751 174.600 -0.001 0.000 1.035 667 S CA 0.381 58.580 58.200 -0.001 0.000 0.953 667 S CB 0.007 63.207 63.200 -0.001 0.000 0.810 667 S HN 0.158 nan 8.310 nan 0.000 0.497 668 A N 1.830 124.649 122.820 -0.001 0.000 2.066 668 A HA 0.151 4.469 4.320 -0.003 0.000 0.218 668 A C 2.023 179.606 177.584 -0.001 0.000 1.157 668 A CA 0.910 52.947 52.037 -0.001 0.000 0.670 668 A CB -0.404 18.596 19.000 -0.001 0.000 0.804 668 A HN 0.534 nan 8.150 nan 0.000 0.453 669 K N -0.787 119.613 120.400 -0.001 0.000 2.404 669 K HA 0.306 4.624 4.320 -0.003 0.000 0.194 669 K C 1.140 177.739 176.600 -0.001 0.000 1.023 669 K CA 0.469 56.756 56.287 -0.001 0.000 1.094 669 K CB 0.205 32.705 32.500 -0.001 0.000 0.841 669 K HN 0.406 nan 8.250 nan 0.000 0.523 670 A N 0.001 122.821 122.820 -0.001 0.000 2.419 670 A HA 0.079 4.397 4.320 -0.003 0.000 0.233 670 A C 0.932 178.515 177.584 -0.001 0.000 1.217 670 A CA 0.197 52.233 52.037 -0.001 0.000 0.944 670 A CB 0.381 19.381 19.000 -0.001 0.000 1.025 670 A HN 0.051 nan 8.150 nan 0.000 0.524 671 D N -1.117 119.282 120.400 -0.001 0.000 2.417 671 D HA 0.329 4.967 4.640 -0.003 0.000 0.207 671 D C 1.559 177.859 176.300 -0.001 0.000 1.075 671 D CA 0.905 54.905 54.000 -0.001 0.000 0.851 671 D CB 0.453 41.253 40.800 -0.001 0.000 0.976 671 D HN 0.284 nan 8.370 nan 0.000 0.505 672 A N -0.165 122.655 122.820 -0.001 0.000 2.275 672 A HA 0.095 4.413 4.320 -0.003 0.000 0.212 672 A C 1.871 179.455 177.584 -0.001 0.000 1.201 672 A CA 0.286 52.323 52.037 -0.001 0.000 0.843 672 A CB 0.076 19.076 19.000 -0.001 0.000 0.873 672 A HN -0.081 nan 8.150 nan 0.000 0.492 673 K N -0.078 120.322 120.400 -0.001 0.000 2.121 673 K HA 0.096 4.414 4.320 -0.003 0.000 0.203 673 K C 0.435 177.034 176.600 -0.000 0.000 1.041 673 K CA 1.210 57.497 56.287 -0.001 0.000 0.969 673 K CB -0.059 32.440 32.500 -0.001 0.000 0.799 673 K HN 0.375 nan 8.250 nan 0.000 0.456 674 V N 0.278 120.192 119.914 -0.000 0.000 2.350 674 V HA 0.456 4.574 4.120 -0.003 0.000 0.276 674 V C -0.211 175.883 176.094 -0.000 0.000 1.028 674 V CA -0.755 61.545 62.300 -0.000 0.000 0.860 674 V CB 0.569 32.392 31.823 -0.000 0.000 0.990 674 V HN 0.355 nan 8.190 nan 0.000 0.453 675 M N 2.662 122.262 119.600 -0.000 0.000 4.042 675 M HA -0.077 4.401 4.480 -0.003 0.000 0.157 675 M C -0.445 175.854 176.300 -0.001 0.000 1.531 675 M CA 0.597 55.897 55.300 -0.000 0.000 1.095 675 M CB -0.359 32.240 32.600 -0.001 0.000 1.346 675 M HN 0.917 nan 8.290 nan 0.000 0.197 676 K N 3.427 123.827 120.400 -0.001 0.000 2.682 676 K HA 0.287 4.605 4.320 -0.003 0.000 0.189 676 K C -0.708 175.892 176.600 -0.001 0.000 1.062 676 K CA -0.386 55.900 56.287 -0.001 0.000 0.997 676 K CB 0.581 33.081 32.500 -0.001 0.000 1.405 676 K HN 0.580 nan 8.250 nan 0.000 0.588 677 D N 0.131 120.531 120.400 -0.001 0.000 2.650 677 D HA 0.170 4.808 4.640 -0.003 0.000 0.255 677 D C 0.721 177.020 176.300 -0.001 0.000 1.135 677 D CA -0.702 53.297 54.000 -0.001 0.000 1.099 677 D CB 0.910 41.709 40.800 -0.001 0.000 1.273 677 D HN 0.100 nan 8.370 nan 0.000 0.628 678 A N -0.786 122.033 122.820 -0.001 0.000 2.178 678 A HA -0.127 4.191 4.320 -0.003 0.000 0.218 678 A C 1.333 178.917 177.584 -0.001 0.000 1.157 678 A CA 1.099 53.136 52.037 -0.001 0.000 0.689 678 A CB -0.480 18.519 19.000 -0.001 0.000 0.787 678 A HN 0.420 nan 8.150 nan 0.000 0.465 679 K N -0.360 120.040 120.400 -0.001 0.000 3.202 679 K HA 0.285 4.603 4.320 -0.003 0.000 0.206 679 K C -0.331 176.269 176.600 -0.001 0.000 1.142 679 K CA 0.451 56.737 56.287 -0.001 0.000 0.979 679 K CB 0.166 32.666 32.500 -0.001 0.000 0.863 679 K HN 0.302 nan 8.250 nan 0.000 0.479 680 T N -1.495 113.058 114.554 -0.001 0.000 3.792 680 T HA 0.009 4.357 4.350 -0.003 0.000 0.290 680 T C 1.118 175.818 174.700 -0.001 0.000 0.946 680 T CA -0.356 61.743 62.100 -0.001 0.000 1.172 680 T CB -0.121 68.747 68.868 -0.001 0.000 1.095 680 T HN 0.115 nan 8.240 nan 0.000 0.453 681 K N 1.128 121.528 120.400 -0.001 0.000 2.362 681 K HA 0.084 4.402 4.320 -0.003 0.000 0.200 681 K C 1.673 178.273 176.600 -0.001 0.000 1.046 681 K CA 0.856 57.142 56.287 -0.001 0.000 0.952 681 K CB 0.180 32.680 32.500 -0.001 0.000 0.753 681 K HN 0.007 nan 8.250 nan 0.000 0.466 682 K N 0.301 120.700 120.400 -0.001 0.000 2.353 682 K HA 0.079 4.397 4.320 -0.003 0.000 0.195 682 K C 1.231 177.830 176.600 -0.001 0.000 1.031 682 K CA 0.195 56.481 56.287 -0.001 0.000 1.079 682 K CB 0.901 33.400 32.500 -0.001 0.000 0.857 682 K HN -0.034 nan 8.250 nan 0.000 0.535 683 V N 0.683 120.597 119.914 -0.001 0.000 3.506 683 V HA -0.066 4.052 4.120 -0.003 0.000 0.263 683 V C 1.937 178.030 176.094 -0.001 0.000 1.203 683 V CA 0.640 62.940 62.300 -0.001 0.000 1.133 683 V CB 0.453 32.276 31.823 -0.001 0.000 0.802 683 V HN -0.076 nan 8.190 nan 0.000 0.459 684 V N -0.192 119.722 119.914 -0.001 0.000 2.535 684 V HA -0.114 4.004 4.120 -0.003 0.000 0.246 684 V C 2.279 178.372 176.094 -0.001 0.000 1.045 684 V CA 1.564 63.864 62.300 -0.001 0.000 1.058 684 V CB -0.309 31.514 31.823 -0.001 0.000 0.689 684 V HN 0.564 nan 8.190 nan 0.000 0.461 685 E N 0.801 121.000 120.200 -0.001 0.000 2.409 685 E HA -0.162 4.186 4.350 -0.003 0.000 0.198 685 E C 1.932 178.531 176.600 -0.002 0.000 1.024 685 E CA 1.218 57.617 56.400 -0.002 0.000 0.861 685 E CB 0.056 29.756 29.700 -0.001 0.000 0.788 685 E HN 0.716 nan 8.360 nan 0.000 0.521 686 S N -1.087 114.613 115.700 -0.002 0.000 2.539 686 S HA 0.190 4.658 4.470 -0.003 0.000 0.221 686 S C 1.273 175.872 174.600 -0.002 0.000 0.987 686 S CA -0.472 57.727 58.200 -0.002 0.000 0.929 686 S CB 0.532 63.731 63.200 -0.002 0.000 0.832 686 S HN 0.005 nan 8.310 nan 0.000 0.492 687 K N 0.652 121.051 120.400 -0.002 0.000 2.402 687 K HA 0.328 4.646 4.320 -0.003 0.000 0.203 687 K C 1.265 177.864 176.600 -0.002 0.000 1.077 687 K CA 0.037 56.324 56.287 -0.002 0.000 1.051 687 K CB 0.411 32.911 32.500 -0.001 0.000 0.907 687 K HN 0.354 nan 8.250 nan 0.000 0.554 688 K N 0.986 121.385 120.400 -0.002 0.000 2.335 688 K HA 0.089 4.407 4.320 -0.003 0.000 0.195 688 K C 1.815 178.414 176.600 -0.002 0.000 1.058 688 K CA 0.303 56.589 56.287 -0.002 0.000 0.988 688 K CB 0.540 33.039 32.500 -0.002 0.000 0.880 688 K HN -0.170 nan 8.250 nan 0.000 0.513 689 K N 0.234 120.633 120.400 -0.002 0.000 2.288 689 K HA 0.012 4.330 4.320 -0.003 0.000 0.201 689 K C 1.538 178.136 176.600 -0.003 0.000 1.048 689 K CA 0.950 57.235 56.287 -0.003 0.000 0.956 689 K CB 0.137 32.636 32.500 -0.002 0.000 0.746 689 K HN 0.140 nan 8.250 nan 0.000 0.461 690 A N 0.338 123.157 122.820 -0.002 0.000 2.072 690 A HA 0.016 4.334 4.320 -0.003 0.000 0.216 690 A C 1.957 179.540 177.584 -0.002 0.000 1.156 690 A CA 0.479 52.514 52.037 -0.002 0.000 0.701 690 A CB 0.041 19.039 19.000 -0.002 0.000 0.816 690 A HN 0.117 nan 8.150 nan 0.000 0.458 691 V N -0.241 119.671 119.914 -0.002 0.000 2.407 691 V HA -0.243 3.875 4.120 -0.003 0.000 0.245 691 V C 2.546 178.639 176.094 -0.003 0.000 1.041 691 V CA 2.018 64.317 62.300 -0.003 0.000 1.040 691 V CB -0.754 31.068 31.823 -0.002 0.000 0.671 691 V HN 0.610 nan 8.190 nan 0.000 0.455 692 Q N -0.208 119.590 119.800 -0.003 0.000 2.050 692 Q HA -0.190 4.148 4.340 -0.003 0.000 0.202 692 Q C 2.454 178.451 176.000 -0.004 0.000 0.980 692 Q CA 1.613 57.413 55.803 -0.004 0.000 0.840 692 Q CB -0.246 28.490 28.738 -0.004 0.000 0.898 692 Q HN 0.496 nan 8.270 nan 0.000 0.424 693 R N 0.089 120.587 120.500 -0.004 0.000 2.193 693 R HA -0.056 4.282 4.340 -0.003 0.000 0.229 693 R C 1.745 178.042 176.300 -0.004 0.000 1.110 693 R CA 0.767 56.864 56.100 -0.004 0.000 0.988 693 R CB 0.026 30.324 30.300 -0.003 0.000 0.871 693 R HN 0.291 nan 8.270 nan 0.000 0.458 694 L N -0.914 120.307 121.223 -0.003 0.000 2.616 694 L HA 0.079 4.417 4.340 -0.003 0.000 0.229 694 L C 1.660 178.528 176.870 -0.004 0.000 1.110 694 L CA 0.285 55.123 54.840 -0.003 0.000 0.884 694 L CB 0.096 42.154 42.059 -0.003 0.000 1.115 694 L HN 0.088 nan 8.230 nan 0.000 0.481 695 E N 1.051 121.249 120.200 -0.004 0.000 2.042 695 E HA -0.147 4.201 4.350 -0.003 0.000 0.189 695 E C 1.793 178.390 176.600 -0.005 0.000 0.974 695 E CA 0.847 57.244 56.400 -0.004 0.000 0.806 695 E CB 0.248 29.945 29.700 -0.005 0.000 0.769 695 E HN 0.309 nan 8.360 nan 0.000 0.451 696 E N 0.029 120.226 120.200 -0.006 0.000 2.333 696 E HA -0.206 4.142 4.350 -0.003 0.000 0.198 696 E C 1.914 178.510 176.600 -0.006 0.000 1.007 696 E CA 0.649 57.045 56.400 -0.007 0.000 0.845 696 E CB 0.075 29.771 29.700 -0.007 0.000 0.766 696 E HN 0.334 nan 8.360 nan 0.000 0.507 697 Q N -0.116 119.681 119.800 -0.005 0.000 2.134 697 Q HA -0.052 4.286 4.340 -0.003 0.000 0.195 697 Q C 2.177 178.174 176.000 -0.004 0.000 0.958 697 Q CA 0.336 56.136 55.803 -0.004 0.000 0.840 697 Q CB 0.042 28.777 28.738 -0.004 0.000 0.918 697 Q HN 0.174 nan 8.270 nan 0.000 0.467 698 L N 0.278 121.499 121.223 -0.004 0.000 2.083 698 L HA -0.146 4.192 4.340 -0.003 0.000 0.209 698 L C 2.069 178.937 176.870 -0.003 0.000 1.083 698 L CA 1.709 56.547 54.840 -0.003 0.000 0.752 698 L CB -0.329 41.728 42.059 -0.003 0.000 0.899 698 L HN 0.209 nan 8.230 nan 0.000 0.433 699 M N -0.302 119.295 119.600 -0.005 0.000 2.117 699 M HA -0.196 4.282 4.480 -0.003 0.000 0.262 699 M C 2.302 178.599 176.300 -0.005 0.000 1.065 699 M CA 1.802 57.099 55.300 -0.005 0.000 1.114 699 M CB -0.481 32.114 32.600 -0.007 0.000 1.361 699 M HN 0.269 nan 8.290 nan 0.000 0.408 700 K N -0.392 120.005 120.400 -0.005 0.000 2.026 700 K HA -0.168 4.150 4.320 -0.003 0.000 0.208 700 K C 1.871 178.470 176.600 -0.002 0.000 1.048 700 K CA 1.423 57.708 56.287 -0.004 0.000 0.929 700 K CB -0.299 32.199 32.500 -0.004 0.000 0.713 700 K HN 0.243 nan 8.250 nan 0.000 0.439 701 L N 1.025 122.247 121.223 -0.002 0.000 2.131 701 L HA -0.138 4.200 4.340 -0.003 0.000 0.210 701 L C 2.318 179.188 176.870 -0.000 0.000 1.092 701 L CA 1.491 56.331 54.840 -0.001 0.000 0.759 701 L CB -0.105 41.953 42.059 -0.002 0.000 0.903 701 L HN 0.316 nan 8.230 nan 0.000 0.435 702 E N -1.578 118.622 120.200 -0.001 0.000 2.318 702 E HA -0.094 4.254 4.350 -0.003 0.000 0.193 702 E C 2.135 178.735 176.600 -0.000 0.000 0.998 702 E CA 0.228 56.628 56.400 -0.001 0.000 0.859 702 E CB 0.392 30.091 29.700 -0.002 0.000 0.812 702 E HN 0.226 nan 8.360 nan 0.000 0.492 703 V N 0.908 120.822 119.914 -0.000 0.000 2.591 703 V HA -0.133 3.985 4.120 -0.003 0.000 0.249 703 V C 1.610 177.706 176.094 0.004 0.000 1.053 703 V CA 1.434 63.735 62.300 0.001 0.000 1.068 703 V CB -0.018 31.805 31.823 0.000 0.000 0.689 703 V HN 0.271 nan 8.190 nan 0.000 0.462 704 Q N -1.060 118.742 119.800 0.003 0.000 2.322 704 Q HA 0.233 4.571 4.340 -0.003 0.000 0.203 704 Q C 1.640 177.642 176.000 0.005 0.000 0.923 704 Q CA 0.589 56.394 55.803 0.004 0.000 0.949 704 Q CB 0.362 29.102 28.738 0.003 0.000 1.039 704 Q HN 0.654 nan 8.270 nan 0.000 0.496 705 A N -0.188 122.635 122.820 0.004 0.000 2.055 705 A HA -0.005 4.313 4.320 -0.003 0.000 0.205 705 A C 1.979 179.566 177.584 0.005 0.000 1.235 705 A CA 0.652 52.692 52.037 0.004 0.000 0.822 705 A CB 0.132 19.133 19.000 0.003 0.000 0.903 705 A HN 0.329 nan 8.150 nan 0.000 0.473 706 T N -2.405 112.151 114.554 0.004 0.000 3.057 706 T HA -0.006 4.342 4.350 -0.003 0.000 0.254 706 T C 1.296 175.999 174.700 0.005 0.000 1.094 706 T CA 0.991 63.093 62.100 0.003 0.000 1.088 706 T CB 0.032 68.900 68.868 0.001 0.000 0.934 706 T HN 0.275 nan 8.240 nan 0.000 0.497 707 D N 1.305 121.709 120.400 0.007 0.000 2.277 707 D HA 0.012 4.650 4.640 -0.003 0.000 0.208 707 D C 2.146 178.453 176.300 0.011 0.000 0.962 707 D CA 0.473 54.479 54.000 0.009 0.000 0.865 707 D CB 0.003 40.811 40.800 0.012 0.000 0.939 707 D HN 0.267 nan 8.370 nan 0.000 0.510 708 R N -0.099 120.408 120.500 0.010 0.000 2.156 708 R HA 0.063 4.401 4.340 -0.003 0.000 0.207 708 R C 1.925 178.233 176.300 0.013 0.000 1.040 708 R CA 0.213 56.320 56.100 0.013 0.000 1.013 708 R CB 0.341 30.649 30.300 0.012 0.000 0.931 708 R HN 0.161 nan 8.270 nan 0.000 0.465 709 E N 1.021 121.227 120.200 0.010 0.000 2.021 709 E HA -0.123 4.225 4.350 -0.003 0.000 0.189 709 E C 1.666 178.271 176.600 0.008 0.000 0.980 709 E CA 0.997 57.403 56.400 0.009 0.000 0.803 709 E CB 0.115 29.819 29.700 0.006 0.000 0.766 709 E HN 0.340 nan 8.360 nan 0.000 0.449 710 E N 0.668 120.871 120.200 0.005 0.000 2.267 710 E HA -0.168 4.180 4.350 -0.003 0.000 0.197 710 E C 0.894 177.498 176.600 0.006 0.000 0.998 710 E CA 0.603 57.005 56.400 0.003 0.000 0.830 710 E CB -0.148 29.552 29.700 -0.001 0.000 0.751 710 E HN 0.004 nan 8.360 nan 0.000 0.491 711 N N 0.385 119.090 118.700 0.009 0.000 2.558 711 N HA 0.052 4.790 4.740 -0.003 0.000 0.281 711 N C 0.575 176.096 175.510 0.018 0.000 1.219 711 N CA 0.026 53.085 53.050 0.014 0.000 0.942 711 N CB 0.325 38.822 38.487 0.015 0.000 1.241 711 N HN -0.054 nan 8.380 nan 0.000 0.511 712 K N -0.658 119.752 120.400 0.017 0.000 2.242 712 K HA 0.177 4.495 4.320 -0.003 0.000 0.200 712 K C 0.537 177.150 176.600 0.020 0.000 1.050 712 K CA 0.728 57.027 56.287 0.020 0.000 0.981 712 K CB 0.394 32.904 32.500 0.016 0.000 0.795 712 K HN 0.228 nan 8.250 nan 0.000 0.477 713 Q N 0.657 120.467 119.800 0.017 0.000 2.155 713 Q HA 0.235 4.573 4.340 -0.003 0.000 0.273 713 Q C -1.235 174.780 176.000 0.025 0.000 0.857 713 Q CA -0.232 55.582 55.803 0.018 0.000 1.116 713 Q CB 0.945 29.689 28.738 0.010 0.000 1.209 713 Q HN 0.063 nan 8.270 nan 0.000 0.460 714 I N 0.200 120.788 120.570 0.029 0.000 2.686 714 I HA 0.581 4.749 4.170 -0.003 0.000 0.295 714 I C -0.638 175.506 176.117 0.044 0.000 1.114 714 I CA -1.027 60.296 61.300 0.040 0.000 1.038 714 I CB 1.797 39.815 38.000 0.030 0.000 1.238 714 I HN -0.103 nan 8.210 nan 0.000 0.420 715 A N 6.192 129.050 122.820 0.062 0.000 2.285 715 A HA 0.676 4.994 4.320 -0.003 0.000 0.310 715 A C 0.378 177.994 177.584 0.053 0.000 1.266 715 A CA -0.429 51.637 52.037 0.047 0.000 0.832 715 A CB 0.671 19.692 19.000 0.033 0.000 1.163 715 A HN 0.765 nan 8.150 nan 0.000 0.499 716 L N 2.923 124.171 121.223 0.041 0.000 2.591 716 L HA 0.115 4.453 4.340 -0.003 0.000 0.228 716 L C 2.377 179.271 176.870 0.040 0.000 1.133 716 L CA 0.693 55.562 54.840 0.048 0.000 0.880 716 L CB -0.344 41.743 42.059 0.046 0.000 1.033 716 L HN 0.850 nan 8.230 nan 0.000 0.450 717 G N 0.874 109.682 108.800 0.013 0.000 2.628 717 G HA2 -0.303 3.655 3.960 -0.003 0.000 0.217 717 G HA3 -0.303 3.655 3.960 -0.003 0.000 0.217 717 G C 1.510 176.398 174.900 -0.020 0.000 1.240 717 G CA 1.639 46.740 45.100 0.001 0.000 0.792 717 G HN 0.245 nan 8.290 nan 0.000 0.593 718 T N 1.601 116.075 114.554 -0.133 0.000 2.665 718 T HA -0.177 4.171 4.350 -0.003 0.000 0.268 718 T C 2.859 177.522 174.700 -0.063 0.000 1.035 718 T CA 2.027 64.000 62.100 -0.210 0.000 1.151 718 T CB -0.476 68.039 68.868 -0.589 0.000 0.862 718 T HN 0.415 nan 8.240 nan 0.000 0.438 719 S N 1.233 116.938 115.700 0.009 0.000 2.399 719 S HA -0.052 4.416 4.470 -0.003 0.000 0.231 719 S C 1.888 176.570 174.600 0.136 0.000 1.022 719 S CA 0.827 59.115 58.200 0.147 0.000 0.983 719 S CB -0.179 63.125 63.200 0.173 0.000 0.803 719 S HN 0.443 nan 8.310 nan 0.000 0.480 720 K N 0.614 121.099 120.400 0.140 0.000 2.001 720 K HA 0.032 4.350 4.320 -0.003 0.000 0.208 720 K C 1.883 178.687 176.600 0.341 0.000 1.048 720 K CA 1.143 57.569 56.287 0.232 0.000 0.932 720 K CB -0.196 32.449 32.500 0.242 0.000 0.715 720 K HN 0.220 nan 8.250 nan 0.000 0.437 721 L N 0.831 122.207 121.223 0.254 0.000 2.084 721 L HA -0.051 4.287 4.340 -0.003 0.000 0.202 721 L C 1.274 178.352 176.870 0.347 0.000 1.074 721 L CA 1.016 56.016 54.840 0.267 0.000 0.757 721 L CB -0.481 41.604 42.059 0.043 0.000 0.918 721 L HN 0.126 nan 8.230 nan 0.000 0.444 725 D N 6.115 125.966 120.400 -0.915 0.000 2.472 725 D HA 0.048 4.686 4.640 -0.003 0.000 0.248 725 D C -1.240 174.610 176.300 -0.749 0.000 1.174 725 D CA -0.967 52.357 54.000 -1.126 0.000 0.883 725 D CB 1.507 42.072 40.800 -0.393 0.000 1.149 725 D HN 0.286 nan 8.370 nan 0.000 0.488 726 P HA -0.104 nan 4.420 nan 0.000 0.225 726 P C 1.022 177.947 177.300 -0.625 0.000 1.148 726 P CA 0.666 63.205 63.100 -0.935 0.000 0.779 726 P CB 0.387 30.976 31.700 -1.853 0.000 0.780 727 R N -0.358 119.754 120.500 -0.648 0.000 2.115 727 R HA 0.058 4.396 4.340 -0.003 0.000 0.226 727 R C 2.532 178.652 176.300 -0.300 0.000 1.100 727 R CA 0.792 56.509 56.100 -0.638 0.000 0.980 727 R CB -0.699 28.929 30.300 -1.120 0.000 0.875 727 R HN 0.223 nan 8.270 nan 0.000 0.445 728 I N 0.284 120.774 120.570 -0.133 0.000 2.335 728 I HA -0.275 3.893 4.170 -0.003 0.000 0.251 728 I C 1.754 177.886 176.117 0.026 0.000 1.129 728 I CA 1.343 62.673 61.300 0.049 0.000 1.402 728 I CB -0.231 37.720 38.000 -0.082 0.000 1.069 728 I HN 0.202 nan 8.210 nan 0.000 0.424 729 T N -0.161 114.352 114.554 -0.069 0.000 2.814 729 T HA -0.051 4.297 4.350 -0.003 0.000 0.254 729 T C 2.011 176.734 174.700 0.039 0.000 1.037 729 T CA 0.832 62.919 62.100 -0.022 0.000 1.143 729 T CB -0.258 68.529 68.868 -0.135 0.000 0.866 729 T HN 0.050 nan 8.240 nan 0.000 0.431 730 V N 2.055 121.935 119.914 -0.057 0.000 2.392 730 V HA -0.206 3.912 4.120 -0.003 0.000 0.249 730 V C 2.885 178.998 176.094 0.032 0.000 1.059 730 V CA 1.754 64.027 62.300 -0.044 0.000 1.051 730 V CB -1.233 30.493 31.823 -0.162 0.000 0.658 730 V HN 0.532 nan 8.190 nan 0.000 0.455 731 A N -0.828 122.033 122.820 0.067 0.000 1.865 731 A HA -0.317 4.001 4.320 -0.003 0.000 0.217 731 A C 1.987 179.679 177.584 0.180 0.000 1.191 731 A CA 2.232 54.347 52.037 0.130 0.000 0.623 731 A CB -1.085 18.054 19.000 0.232 0.000 0.826 731 A HN 0.745 nan 8.150 nan 0.000 0.444 732 W N 0.060 121.399 121.300 0.065 0.000 2.338 732 W HA -0.239 4.420 4.660 -0.003 0.000 0.304 732 W C 2.248 178.868 176.519 0.169 0.000 1.212 732 W CA 1.953 59.400 57.345 0.170 0.000 1.264 732 W CB -0.456 29.145 29.460 0.235 0.000 1.142 732 W HN 0.374 nan 8.180 nan 0.000 0.512 733 C N 0.499 120.043 119.300 0.408 0.000 2.457 733 C HA -0.080 4.378 4.460 -0.003 0.000 0.278 733 C C 2.548 177.528 174.990 -0.017 0.000 1.309 733 C CA 1.196 60.309 59.018 0.160 0.000 1.735 733 C CB -1.102 26.729 27.740 0.152 0.000 1.992 733 C HN 0.290 nan 8.230 nan 0.000 0.493 734 K N 0.871 121.259 120.400 -0.020 0.000 2.155 734 K HA -0.129 4.189 4.320 -0.003 0.000 0.203 734 K C 2.112 178.620 176.600 -0.152 0.000 1.052 734 K CA 0.933 57.176 56.287 -0.072 0.000 0.948 734 K CB -0.131 32.336 32.500 -0.056 0.000 0.728 734 K HN 0.463 nan 8.250 nan 0.000 0.448 735 K N 0.004 120.264 120.400 -0.232 0.000 2.062 735 K HA -0.132 4.186 4.320 -0.003 0.000 0.205 735 K C 0.807 177.013 176.600 -0.657 0.000 1.051 735 K CA 1.236 57.226 56.287 -0.496 0.000 0.941 735 K CB 0.062 32.178 32.500 -0.640 0.000 0.719 735 K HN 0.156 nan 8.250 nan 0.000 0.440 736 W N 0.296 121.380 121.300 -0.360 0.000 3.223 736 W HA 0.331 4.989 4.660 -0.004 0.000 0.389 736 W C 0.737 177.067 176.519 -0.316 0.000 1.118 736 W CA -0.036 57.065 57.345 -0.406 0.000 1.902 736 W CB 0.536 29.577 29.460 -0.698 0.000 1.094 736 W HN 0.313 nan 8.180 nan 0.000 0.666 737 G N 0.877 109.629 108.800 -0.080 0.000 2.212 737 G HA2 -0.332 3.626 3.960 -0.003 0.000 0.267 737 G HA3 -0.332 3.626 3.960 -0.003 0.000 0.267 737 G C 0.057 174.920 174.900 -0.062 0.000 1.002 737 G CA 0.350 45.411 45.100 -0.065 0.000 0.729 737 G HN 0.106 nan 8.290 nan 0.000 0.517 738 V N 2.957 122.814 119.914 -0.095 0.000 2.415 738 V HA 0.279 4.397 4.120 -0.003 0.000 0.267 738 V C -0.977 175.098 176.094 -0.031 0.000 1.042 738 V CA -1.178 61.079 62.300 -0.071 0.000 1.000 738 V CB 0.895 32.661 31.823 -0.094 0.000 1.015 738 V HN 0.303 nan 8.190 nan 0.000 0.478 739 P HA 0.012 nan 4.420 nan 0.000 0.262 739 P C 1.074 178.363 177.300 -0.019 0.000 1.199 739 P CA -0.057 63.032 63.100 -0.019 0.000 0.763 739 P CB 0.953 32.644 31.700 -0.015 0.000 0.790 740 I N 4.442 125.003 120.570 -0.014 0.000 2.191 740 I HA -0.342 3.826 4.170 -0.003 0.000 0.248 740 I C 2.059 178.168 176.117 -0.014 0.000 1.061 740 I CA 2.026 63.317 61.300 -0.016 0.000 1.329 740 I CB -0.500 37.509 38.000 0.014 0.000 1.024 740 I HN 0.461 nan 8.210 nan 0.000 0.423 741 E N -0.309 119.896 120.200 0.008 0.000 2.338 741 E HA -0.229 4.119 4.350 -0.003 0.000 0.197 741 E C 1.674 178.270 176.600 -0.007 0.000 1.007 741 E CA 0.779 57.191 56.400 0.021 0.000 0.849 741 E CB -0.575 29.140 29.700 0.024 0.000 0.774 741 E HN 0.460 nan 8.360 nan 0.000 0.506 742 K N 0.317 120.694 120.400 -0.038 0.000 2.432 742 K HA 0.080 4.398 4.320 -0.003 0.000 0.196 742 K C 1.681 178.207 176.600 -0.124 0.000 1.038 742 K CA 0.254 56.508 56.287 -0.056 0.000 0.986 742 K CB 0.231 32.706 32.500 -0.041 0.000 0.782 742 K HN 0.252 nan 8.250 nan 0.000 0.485 743 I N -1.047 119.403 120.570 -0.200 0.000 3.443 743 I HA 0.002 4.170 4.170 -0.003 0.000 0.277 743 I C -0.028 175.954 176.117 -0.225 0.000 1.169 743 I CA 0.316 61.374 61.300 -0.403 0.000 1.419 743 I CB -0.107 37.407 38.000 -0.810 0.000 1.331 743 I HN -0.158 nan 8.210 nan 0.000 0.458 744 Y N 2.683 122.948 120.300 -0.059 0.000 2.328 744 Y HA 0.286 4.833 4.550 -0.003 0.000 0.337 744 Y C 0.645 176.540 175.900 -0.007 0.000 0.966 744 Y CA -2.101 55.995 58.100 -0.006 0.000 1.136 744 Y CB 0.361 38.842 38.460 0.034 0.000 1.170 744 Y HN 0.228 nan 8.280 nan 0.000 0.470 745 N N 1.063 119.858 118.700 0.158 0.000 2.262 745 N HA 0.057 4.795 4.740 -0.003 0.000 0.260 745 N C 1.073 176.615 175.510 0.052 0.000 1.305 745 N CA -0.315 52.780 53.050 0.076 0.000 0.913 745 N CB 0.762 39.278 38.487 0.049 0.000 1.116 745 N HN 0.513 nan 8.380 nan 0.000 0.512 746 K N -1.396 119.022 120.400 0.030 0.000 2.025 746 K HA -0.127 4.191 4.320 -0.003 0.000 0.207 746 K C 1.696 178.292 176.600 -0.007 0.000 1.049 746 K CA 1.939 58.238 56.287 0.020 0.000 0.933 746 K CB -0.584 31.933 32.500 0.030 0.000 0.714 746 K HN 0.827 nan 8.250 nan 0.000 0.438 747 T N -1.038 113.503 114.554 -0.023 0.000 2.867 747 T HA -0.121 4.227 4.350 -0.003 0.000 0.268 747 T C 1.815 176.424 174.700 -0.152 0.000 1.057 747 T CA 0.950 63.015 62.100 -0.059 0.000 1.136 747 T CB -0.124 68.713 68.868 -0.051 0.000 0.874 747 T HN 0.287 nan 8.240 nan 0.000 0.466 748 Q N 0.382 120.079 119.800 -0.172 0.000 2.123 748 Q HA 0.112 4.450 4.340 -0.003 0.000 0.199 748 Q C 2.615 178.377 176.000 -0.396 0.000 0.966 748 Q CA 0.871 56.459 55.803 -0.359 0.000 0.845 748 Q CB -0.102 28.528 28.738 -0.180 0.000 0.907 748 Q HN 0.435 nan 8.270 nan 0.000 0.439 749 R N 0.829 121.236 120.500 -0.155 0.000 2.075 749 R HA -0.124 4.214 4.340 -0.003 0.000 0.232 749 R C 1.925 178.169 176.300 -0.094 0.000 1.126 749 R CA 1.355 57.409 56.100 -0.078 0.000 0.963 749 R CB 0.114 30.422 30.300 0.012 0.000 0.858 749 R HN 0.247 nan 8.270 nan 0.000 0.435 750 E N -0.047 120.111 120.200 -0.071 0.000 2.077 750 E HA -0.240 4.108 4.350 -0.003 0.000 0.193 750 E C 1.817 178.407 176.600 -0.017 0.000 0.989 750 E CA 1.275 57.670 56.400 -0.008 0.000 0.800 750 E CB 0.028 29.740 29.700 0.020 0.000 0.746 750 E HN 0.195 nan 8.360 nan 0.000 0.452 751 K N 0.057 120.354 120.400 -0.171 0.000 2.097 751 K HA -0.104 4.214 4.320 -0.003 0.000 0.205 751 K C 0.878 177.396 176.600 -0.137 0.000 1.050 751 K CA 1.002 57.155 56.287 -0.224 0.000 0.938 751 K CB 0.071 32.214 32.500 -0.595 0.000 0.718 751 K HN 0.035 nan 8.250 nan 0.000 0.442 752 F N 0.461 120.245 119.950 -0.277 0.000 2.645 752 F HA 0.328 4.853 4.527 -0.004 0.000 0.300 752 F C 1.528 176.926 175.800 -0.670 0.000 1.115 752 F CA -0.574 57.057 58.000 -0.616 0.000 1.355 752 F CB -0.143 38.398 39.000 -0.765 0.000 1.026 752 F HN 0.044 nan 8.300 nan 0.000 0.536 753 A N 0.714 123.394 122.820 -0.232 0.000 2.125 753 A HA -0.144 4.174 4.320 -0.003 0.000 0.219 753 A C 1.981 179.128 177.584 -0.729 0.000 1.156 753 A CA 1.152 53.026 52.037 -0.272 0.000 0.671 753 A CB -1.041 17.952 19.000 -0.012 0.000 0.794 753 A HN 0.681 nan 8.150 nan 0.000 0.459 754 W N -1.720 119.027 121.300 -0.922 0.000 2.576 754 W HA 0.290 4.947 4.660 -0.004 0.000 0.270 754 W C 1.603 177.294 176.519 -1.381 0.000 1.255 754 W CA 0.762 56.963 57.345 -1.908 0.000 1.314 754 W CB -0.788 27.779 29.460 -1.487 0.000 1.101 754 W HN 0.319 nan 8.180 nan 0.000 0.595 755 A N 1.819 123.741 122.820 -1.497 0.000 1.887 755 A HA 0.021 4.338 4.320 -0.003 0.000 0.212 755 A C 2.123 179.260 177.584 -0.744 0.000 1.198 755 A CA 1.217 52.487 52.037 -1.278 0.000 0.628 755 A CB -0.922 17.144 19.000 -1.556 0.000 0.847 755 A HN 0.178 nan 8.150 nan 0.000 0.449 756 I N 0.373 120.593 120.570 -0.583 0.000 2.145 756 I HA -0.340 3.828 4.170 -0.003 0.000 0.244 756 I C 2.311 178.270 176.117 -0.263 0.000 1.075 756 I CA 2.302 63.410 61.300 -0.320 0.000 1.332 756 I CB -0.415 37.460 38.000 -0.208 0.000 1.033 756 I HN 0.504 nan 8.210 nan 0.000 0.410 757 D N 0.268 120.486 120.400 -0.304 0.000 2.149 757 D HA -0.210 4.428 4.640 -0.003 0.000 0.201 757 D C 2.241 178.466 176.300 -0.125 0.000 0.972 757 D CA 1.019 54.941 54.000 -0.129 0.000 0.835 757 D CB 0.072 40.921 40.800 0.082 0.000 0.966 757 D HN 0.278 nan 8.370 nan 0.000 0.476 758 M N 0.519 119.946 119.600 -0.288 0.000 2.095 758 M HA 0.133 4.611 4.480 -0.003 0.000 0.257 758 M C 0.635 176.843 176.300 -0.154 0.000 1.089 758 M CA 0.901 56.074 55.300 -0.212 0.000 1.138 758 M CB -0.243 32.135 32.600 -0.371 0.000 1.303 758 M HN -0.026 nan 8.290 nan 0.000 0.422 759 A N 2.995 125.671 122.820 -0.240 0.000 2.546 759 A HA 0.114 4.432 4.320 -0.003 0.000 0.243 759 A C -0.582 176.964 177.584 -0.063 0.000 1.063 759 A CA -0.153 51.785 52.037 -0.165 0.000 0.757 759 A CB -0.466 18.326 19.000 -0.348 0.000 0.991 759 A HN 0.698 nan 8.150 nan 0.000 0.503 760 D N 1.908 122.325 120.400 0.028 0.000 2.411 760 D HA 0.079 4.717 4.640 -0.003 0.000 0.251 760 D C 1.185 177.509 176.300 0.040 0.000 1.201 760 D CA -0.155 53.861 54.000 0.027 0.000 0.996 760 D CB 0.348 41.173 40.800 0.040 0.000 1.101 760 D HN 0.650 nan 8.370 nan 0.000 0.504 761 E N -0.010 120.188 120.200 -0.002 0.000 2.338 761 E HA -0.223 4.125 4.350 -0.003 0.000 0.197 761 E C 0.005 176.602 176.600 -0.005 0.000 1.007 761 E CA 1.006 57.389 56.400 -0.029 0.000 0.849 761 E CB -0.165 29.474 29.700 -0.102 0.000 0.774 761 E HN 0.413 nan 8.360 nan 0.000 0.506 762 D N 0.019 120.431 120.400 0.020 0.000 2.339 762 D HA -0.034 4.604 4.640 -0.003 0.000 0.217 762 D C -0.078 176.252 176.300 0.049 0.000 1.050 762 D CA -0.171 53.840 54.000 0.017 0.000 0.856 762 D CB -0.182 40.613 40.800 -0.008 0.000 0.922 762 D HN 0.182 nan 8.370 nan 0.000 0.518 763 Y N 2.631 122.937 120.300 0.010 0.000 2.895 763 Y HA -0.095 4.452 4.550 -0.004 0.000 0.334 763 Y C 0.216 176.153 175.900 0.063 0.000 1.261 763 Y CA 0.517 58.638 58.100 0.035 0.000 1.560 763 Y CB 0.328 38.805 38.460 0.028 0.000 1.253 763 Y HN -0.200 nan 8.280 nan 0.000 0.582 764 E N 7.630 127.364 120.200 -0.776 0.000 2.244 764 E HA 0.170 4.518 4.350 -0.003 0.000 0.260 764 E C -1.013 175.238 176.600 -0.582 0.000 0.884 764 E CA -0.860 55.266 56.400 -0.456 0.000 0.777 764 E CB 0.669 30.256 29.700 -0.188 0.000 1.197 764 E HN 0.619 nan 8.360 nan 0.000 0.416 765 F N 0.000 119.721 119.950 -0.382 0.000 2.286 765 F HA 0.000 4.525 4.527 -0.004 0.000 0.279 765 F CA 0.000 57.953 58.000 -0.078 0.000 1.383 765 F CB 0.000 39.054 39.000 0.091 0.000 1.145 765 F HN 0.000 nan 8.300 nan 0.000 0.574