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 1oz3_1_C DATA FIRST_RESID 206 DATA SEQUENCE WSWESYLEEQ KAITAPVSLF QDSQAVTHNK NGFKLGXKLE GIDPQHPSXY DATA SEQUENCE FILTVAEVCG YRLRLHFDGY SECHDFWVNA NSPDIHPAGW FEKTGHKLQP DATA SEQUENCE PKGYKEEEFS WSQYLRSTRA QAAPKHLFVS QSHSPPPLGF QVGXKLEAVD DATA SEQUENCE RXNPSLVCVA SVTDVVDSRF LVHFDNWDDT YDYWCDPSSP YIHPVGWCQK DATA SEQUENCE QGKPLTPPQD YPDPDNFCWE KYLEETGASA VPTWAFKVRP PHSFLVNXKL DATA SEQUENCE EAVDRRNPAL IRVASVEDVE DHRIKIHFDG WSHGYDFWID ADHPDIHPAG DATA SEQUENCE WCSKTGHPLQ PPL 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 206 W HA 0.000 nan 4.660 nan 0.000 0.303 206 W C 0.000 176.480 176.519 -0.066 0.000 1.175 206 W CA 0.000 57.284 57.345 -0.101 0.000 1.226 206 W CB 0.000 29.378 29.460 -0.137 0.000 1.126 207 S N -0.846 114.760 115.700 -0.155 0.000 2.571 207 S HA 0.294 4.872 4.470 0.180 0.000 0.284 207 S C -0.546 173.462 174.600 -0.987 0.000 1.128 207 S CA -0.514 57.484 58.200 -0.337 0.000 0.970 207 S CB 1.606 64.733 63.200 -0.122 0.000 1.039 207 S HN 0.519 nan 8.310 nan 0.000 0.485 208 W N 2.425 123.384 121.300 -0.568 0.000 2.318 208 W HA -0.151 4.615 4.660 0.177 0.000 0.313 208 W C 2.560 178.931 176.519 -0.247 0.000 1.221 208 W CA 1.956 59.071 57.345 -0.384 0.000 1.266 208 W CB -0.141 29.333 29.460 0.024 0.000 1.150 208 W HN 1.010 nan 8.180 nan 0.000 0.496 209 E N -0.431 119.816 120.200 0.078 0.000 2.048 209 E HA -0.279 4.179 4.350 0.180 0.000 0.202 209 E C 1.931 178.511 176.600 -0.033 0.000 1.021 209 E CA 2.244 58.667 56.400 0.037 0.000 0.825 209 E CB -1.069 28.647 29.700 0.027 0.000 0.756 209 E HN 0.093 nan 8.360 nan 0.000 0.454 210 S N -0.092 115.536 115.700 -0.120 0.000 2.406 210 S HA -0.126 4.452 4.470 0.180 0.000 0.228 210 S C 1.632 176.154 174.600 -0.130 0.000 1.020 210 S CA 0.951 59.078 58.200 -0.122 0.000 0.965 210 S CB -0.512 62.606 63.200 -0.137 0.000 0.798 210 S HN 0.376 nan 8.310 nan 0.000 0.488 211 Y N 2.598 122.656 120.300 -0.403 0.000 2.128 211 Y HA -0.108 4.550 4.550 0.181 0.000 0.284 211 Y C 1.875 177.735 175.900 -0.067 0.000 1.154 211 Y CA 1.131 59.039 58.100 -0.319 0.000 1.149 211 Y CB -0.578 37.529 38.460 -0.589 0.000 0.976 211 Y HN 0.147 nan 8.280 nan 0.000 0.505 212 L N -0.297 120.917 121.223 -0.015 0.000 2.046 212 L HA -0.232 4.216 4.340 0.180 0.000 0.208 212 L C 2.315 179.148 176.870 -0.063 0.000 1.077 212 L CA 1.832 56.666 54.840 -0.009 0.000 0.747 212 L CB -0.621 41.505 42.059 0.112 0.000 0.896 212 L HN 0.255 nan 8.230 nan 0.000 0.432 213 E N 0.306 120.475 120.200 -0.050 0.000 2.058 213 E HA -0.282 4.176 4.350 0.180 0.000 0.194 213 E C 2.026 178.585 176.600 -0.069 0.000 0.997 213 E CA 1.690 58.060 56.400 -0.049 0.000 0.801 213 E CB -0.149 29.530 29.700 -0.035 0.000 0.746 213 E HN 0.629 nan 8.360 nan 0.000 0.450 214 E N 0.677 120.820 120.200 -0.095 0.000 2.150 214 E HA -0.198 4.259 4.350 0.180 0.000 0.193 214 E C 1.845 178.374 176.600 -0.119 0.000 0.985 214 E CA 0.840 57.188 56.400 -0.087 0.000 0.814 214 E CB 0.013 29.676 29.700 -0.062 0.000 0.752 214 E HN 0.148 nan 8.360 nan 0.000 0.466 215 Q N 0.772 120.444 119.800 -0.213 0.000 2.408 215 Q HA 0.062 4.509 4.340 0.180 0.000 0.205 215 Q C -0.081 175.853 176.000 -0.110 0.000 0.919 215 Q CA 0.372 56.049 55.803 -0.210 0.000 0.932 215 Q CB 0.308 28.789 28.738 -0.428 0.000 1.058 215 Q HN 0.315 nan 8.270 nan 0.000 0.517 216 K N 0.147 120.496 120.400 -0.086 0.000 3.419 216 K HA -0.163 4.265 4.320 0.180 0.000 0.272 216 K C -0.397 176.188 176.600 -0.024 0.000 0.973 216 K CA 0.528 56.791 56.287 -0.041 0.000 0.749 216 K CB -1.924 30.560 32.500 -0.027 0.000 1.403 216 K HN 0.249 nan 8.250 nan 0.000 0.456 217 A N 0.850 123.657 122.820 -0.021 0.000 2.479 217 A HA 0.903 5.330 4.320 0.180 0.000 0.296 217 A C -0.269 177.344 177.584 0.048 0.000 1.121 217 A CA -0.983 51.064 52.037 0.018 0.000 0.743 217 A CB 1.237 20.250 19.000 0.021 0.000 1.323 217 A HN 0.455 nan 8.150 nan 0.000 0.415 218 I N -1.447 119.164 120.570 0.067 0.000 2.740 218 I HA 0.804 5.081 4.170 0.180 0.000 0.303 218 I C 0.068 176.237 176.117 0.087 0.000 1.044 218 I CA -0.590 60.749 61.300 0.064 0.000 1.064 218 I CB 2.338 40.361 38.000 0.038 0.000 1.249 218 I HN 0.652 nan 8.210 nan 0.000 0.433 219 T N 1.708 116.289 114.554 0.045 0.000 2.909 219 T HA 0.658 5.116 4.350 0.180 0.000 0.289 219 T C 0.384 175.110 174.700 0.044 0.000 1.005 219 T CA -0.573 61.532 62.100 0.008 0.000 1.084 219 T CB 1.351 70.118 68.868 -0.169 0.000 0.975 219 T HN 0.950 nan 8.240 nan 0.000 0.509 220 A N 4.383 127.274 122.820 0.120 0.000 2.526 220 A HA 0.406 4.833 4.320 0.180 0.000 0.267 220 A C -2.035 175.643 177.584 0.157 0.000 1.095 220 A CA -0.970 51.146 52.037 0.131 0.000 0.775 220 A CB -1.093 18.101 19.000 0.323 0.000 1.036 220 A HN 0.701 nan 8.150 nan 0.000 0.510 221 P HA 0.066 nan 4.420 nan 0.000 0.268 221 P C 1.223 178.627 177.300 0.173 0.000 1.208 221 P CA -0.420 62.711 63.100 0.052 0.000 0.777 221 P CB 0.533 32.224 31.700 -0.016 0.000 0.875 222 V N 1.669 121.664 119.914 0.135 0.000 2.392 222 V HA -0.262 3.965 4.120 0.180 0.000 0.249 222 V C 2.203 178.430 176.094 0.222 0.000 1.059 222 V CA 2.697 65.103 62.300 0.177 0.000 1.051 222 V CB -1.470 30.388 31.823 0.058 0.000 0.658 222 V HN 0.728 nan 8.190 nan 0.000 0.455 223 S N -0.299 115.462 115.700 0.101 0.000 2.442 223 S HA -0.082 4.496 4.470 0.180 0.000 0.236 223 S C 1.834 176.437 174.600 0.005 0.000 1.007 223 S CA 1.154 59.386 58.200 0.053 0.000 0.965 223 S CB -0.542 62.664 63.200 0.011 0.000 0.773 223 S HN 0.553 nan 8.310 nan 0.000 0.504 224 L N -0.503 120.669 121.223 -0.085 0.000 2.376 224 L HA 0.214 4.661 4.340 0.180 0.000 0.219 224 L C 0.165 176.838 176.870 -0.328 0.000 1.133 224 L CA 0.476 55.073 54.840 -0.404 0.000 0.816 224 L CB -0.286 41.186 42.059 -0.978 0.000 0.933 224 L HN 0.282 nan 8.230 nan 0.000 0.449 225 F N -0.576 119.364 119.950 -0.017 0.000 2.403 225 F HA 0.265 4.901 4.527 0.182 0.000 0.326 225 F C 0.842 176.686 175.800 0.074 0.000 1.081 225 F CA -0.963 57.096 58.000 0.099 0.000 1.041 225 F CB 0.524 39.585 39.000 0.102 0.000 1.234 225 F HN -0.137 nan 8.300 nan 0.000 0.503 226 Q N 1.294 121.258 119.800 0.273 0.000 2.432 226 Q HA -0.023 4.425 4.340 0.180 0.000 0.264 226 Q C 0.550 176.657 176.000 0.178 0.000 1.035 226 Q CA 0.167 56.079 55.803 0.182 0.000 0.908 226 Q CB 0.505 29.328 28.738 0.141 0.000 1.280 226 Q HN 0.609 nan 8.270 nan 0.000 0.455 227 D N 0.713 121.191 120.400 0.130 0.000 2.149 227 D HA -0.157 4.591 4.640 0.180 0.000 0.198 227 D C 1.792 178.160 176.300 0.112 0.000 0.990 227 D CA 1.890 55.955 54.000 0.108 0.000 0.839 227 D CB -0.059 40.793 40.800 0.087 0.000 0.948 227 D HN 0.641 nan 8.370 nan 0.000 0.460 228 S N 0.153 115.927 115.700 0.123 0.000 2.399 228 S HA -0.202 4.376 4.470 0.180 0.000 0.231 228 S C 1.833 176.551 174.600 0.197 0.000 1.022 228 S CA 0.910 59.198 58.200 0.147 0.000 0.983 228 S CB -0.389 62.883 63.200 0.120 0.000 0.803 228 S HN 0.301 nan 8.310 nan 0.000 0.480 229 Q N 0.710 120.613 119.800 0.171 0.000 2.245 229 Q HA 0.287 4.734 4.340 0.180 0.000 0.201 229 Q C 2.295 178.397 176.000 0.171 0.000 0.955 229 Q CA 1.098 56.993 55.803 0.152 0.000 0.870 229 Q CB -0.273 28.536 28.738 0.118 0.000 0.945 229 Q HN 0.788 nan 8.270 nan 0.000 0.461 230 A N 0.337 123.245 122.820 0.147 0.000 2.115 230 A HA 0.105 4.533 4.320 0.180 0.000 0.211 230 A C 0.903 178.581 177.584 0.156 0.000 1.169 230 A CA -0.227 51.872 52.037 0.104 0.000 0.787 230 A CB 0.272 19.296 19.000 0.040 0.000 0.858 230 A HN 0.198 nan 8.150 nan 0.000 0.474 231 V N 2.356 122.325 119.914 0.092 0.000 2.485 231 V HA 0.234 4.462 4.120 0.180 0.000 0.287 231 V C 1.342 177.261 176.094 -0.292 0.000 1.022 231 V CA 1.420 63.634 62.300 -0.144 0.000 1.067 231 V CB 0.958 32.650 31.823 -0.218 0.000 0.967 231 V HN 0.622 nan 8.190 nan 0.000 0.479 232 T N 1.831 116.156 114.554 -0.382 0.000 2.985 232 T HA 0.082 4.540 4.350 0.180 0.000 0.254 232 T C 1.182 175.637 174.700 -0.408 0.000 1.021 232 T CA 0.750 62.561 62.100 -0.482 0.000 0.957 232 T CB -0.260 68.405 68.868 -0.338 0.000 1.047 232 T HN 0.959 nan 8.240 nan 0.000 0.511 233 H N 0.493 119.413 119.070 -0.251 0.000 2.539 233 H HA 0.424 5.086 4.556 0.177 0.000 0.269 233 H C -0.005 175.226 175.328 -0.162 0.000 0.980 233 H CA -0.822 55.121 56.048 -0.174 0.000 1.152 233 H CB -0.619 29.082 29.762 -0.101 0.000 1.407 233 H HN 0.150 nan 8.280 nan 0.000 0.564 234 N N 2.130 120.729 118.700 -0.169 0.000 2.499 234 N HA 0.116 4.964 4.740 0.180 0.000 0.281 234 N C -0.151 175.335 175.510 -0.041 0.000 1.098 234 N CA -0.348 52.678 53.050 -0.041 0.000 0.979 234 N CB 1.137 39.604 38.487 -0.034 0.000 1.121 234 N HN 0.190 nan 8.380 nan 0.000 0.466 235 K N 1.074 121.521 120.400 0.078 0.000 2.098 235 K HA 0.188 4.616 4.320 0.180 0.000 0.257 235 K C 0.062 176.792 176.600 0.215 0.000 0.999 235 K CA -0.503 55.843 56.287 0.097 0.000 0.924 235 K CB 0.709 33.242 32.500 0.055 0.000 1.028 235 K HN 0.414 nan 8.250 nan 0.000 0.466 236 N N 0.681 119.503 118.700 0.204 0.000 2.420 236 N HA 0.140 4.988 4.740 0.180 0.000 0.249 236 N C 0.405 175.952 175.510 0.062 0.000 1.033 236 N CA -0.033 53.122 53.050 0.175 0.000 0.944 236 N CB 0.831 39.423 38.487 0.174 0.000 1.113 236 N HN 0.670 nan 8.380 nan 0.000 0.502 237 G N 2.527 111.296 108.800 -0.053 0.000 3.088 237 G HA2 0.070 4.137 3.960 0.180 0.000 0.217 237 G HA3 0.070 4.137 3.960 0.180 0.000 0.217 237 G C 0.151 174.895 174.900 -0.259 0.000 1.159 237 G CA -0.249 44.758 45.100 -0.154 0.000 0.760 237 G HN 0.469 nan 8.290 nan 0.000 0.550 238 F N 1.563 121.429 119.950 -0.141 0.000 2.484 238 F HA 0.388 4.841 4.527 -0.124 0.000 0.360 238 F C 0.680 176.424 175.800 -0.093 0.000 1.101 238 F CA -0.021 57.890 58.000 -0.149 0.000 1.251 238 F CB 1.077 39.960 39.000 -0.195 0.000 1.132 238 F HN -0.251 nan 8.300 nan 0.000 0.570 239 K N 3.169 123.627 120.400 0.097 0.000 2.375 239 K HA 0.394 4.821 4.320 0.180 0.000 0.249 239 K C -1.057 175.568 176.600 0.041 0.000 0.942 239 K CA -1.206 55.108 56.287 0.045 0.000 0.806 239 K CB 2.123 34.631 32.500 0.013 0.000 1.227 239 K HN 0.290 nan 8.250 nan 0.000 0.430 240 L N 1.703 122.933 121.223 0.013 0.000 2.640 240 L HA 0.098 4.546 4.340 0.180 0.000 0.280 240 L C 1.275 178.150 176.870 0.008 0.000 1.229 240 L CA 1.711 56.547 54.840 -0.006 0.000 0.919 240 L CB -1.237 40.811 42.059 -0.017 0.000 1.168 240 L HN 0.927 nan 8.230 nan 0.000 0.496 244 L N -1.952 119.480 121.223 0.350 0.000 2.816 244 L HA 0.610 5.058 4.340 0.180 0.000 0.262 244 L C -1.276 175.804 176.870 0.349 0.000 1.106 244 L CA -0.926 54.070 54.840 0.261 0.000 0.973 244 L CB 0.944 43.208 42.059 0.340 0.000 1.570 244 L HN 0.758 nan 8.230 nan 0.000 0.379 245 E N -0.677 119.662 120.200 0.231 0.000 2.277 245 E HA 0.813 5.271 4.350 0.180 0.000 0.266 245 E C -0.568 176.119 176.600 0.145 0.000 0.901 245 E CA -0.709 55.846 56.400 0.259 0.000 0.782 245 E CB 2.587 32.501 29.700 0.358 0.000 1.228 245 E HN 1.010 nan 8.360 nan 0.000 0.424 246 G N 0.755 109.685 108.800 0.218 0.000 2.576 246 G HA2 0.411 4.479 3.960 0.180 0.000 0.290 246 G HA3 0.411 4.479 3.960 0.180 0.000 0.290 246 G C -0.954 174.072 174.900 0.210 0.000 1.442 246 G CA -0.989 44.202 45.100 0.151 0.000 0.792 246 G HN 0.598 nan 8.290 nan 0.000 0.491 247 I N -1.214 119.377 120.570 0.036 0.000 2.720 247 I HA 0.519 4.796 4.170 0.180 0.000 0.287 247 I C -0.535 175.589 176.117 0.012 0.000 1.090 247 I CA -0.488 60.769 61.300 -0.073 0.000 1.384 247 I CB 1.334 39.231 38.000 -0.172 0.000 1.420 247 I HN 0.285 nan 8.210 nan 0.000 0.575 248 D N 6.317 126.789 120.400 0.121 0.000 2.325 248 D HA 0.261 5.008 4.640 0.180 0.000 0.251 248 D C -1.772 174.439 176.300 -0.149 0.000 1.196 248 D CA -2.457 51.574 54.000 0.052 0.000 0.866 248 D CB 1.525 42.414 40.800 0.149 0.000 1.101 248 D HN 0.328 nan 8.370 nan 0.000 0.476 249 P HA -0.128 nan 4.420 nan 0.000 0.219 249 P C 0.834 177.991 177.300 -0.238 0.000 1.146 249 P CA 1.123 64.031 63.100 -0.320 0.000 0.808 249 P CB 0.340 31.748 31.700 -0.486 0.000 0.779 250 Q N -2.205 117.413 119.800 -0.303 0.000 2.389 250 Q HA -0.019 4.428 4.340 0.180 0.000 0.204 250 Q C 0.292 175.838 176.000 -0.757 0.000 0.944 250 Q CA 0.902 56.429 55.803 -0.461 0.000 0.908 250 Q CB 0.017 28.456 28.738 -0.500 0.000 1.002 250 Q HN 0.406 nan 8.270 nan 0.000 0.493 251 H N -0.729 118.300 119.070 -0.068 0.000 2.429 251 H HA 0.177 4.840 4.556 0.179 0.000 0.231 251 H C -2.019 173.323 175.328 0.023 0.000 1.416 251 H CA -1.888 54.152 56.048 -0.012 0.000 1.443 251 H CB 1.025 30.791 29.762 0.008 0.000 1.591 251 H HN 0.090 nan 8.280 nan 0.000 0.507 252 P HA -0.128 nan 4.420 nan 0.000 0.231 252 P C 0.945 178.355 177.300 0.183 0.000 1.158 252 P CA 0.612 63.813 63.100 0.168 0.000 0.763 252 P CB 0.364 32.193 31.700 0.214 0.000 0.805 256 F N 2.355 122.404 119.950 0.164 0.000 2.620 256 F HA 0.646 5.279 4.527 0.176 0.000 0.320 256 F C -0.396 175.408 175.800 0.007 0.000 1.069 256 F CA -1.187 56.855 58.000 0.071 0.000 0.953 256 F CB 1.279 40.433 39.000 0.257 0.000 1.322 256 F HN 0.132 nan 8.300 nan 0.000 0.479 257 I N 3.622 124.247 120.570 0.092 0.000 2.471 257 I HA 0.250 4.528 4.170 0.180 0.000 0.286 257 I C -0.268 175.919 176.117 0.116 0.000 1.079 257 I CA 0.049 61.363 61.300 0.024 0.000 1.398 257 I CB -0.005 37.793 38.000 -0.337 0.000 1.403 257 I HN 0.346 nan 8.210 nan 0.000 0.530 258 L N 5.668 126.973 121.223 0.136 0.000 2.354 258 L HA 0.596 5.044 4.340 0.180 0.000 0.264 258 L C -0.031 176.902 176.870 0.105 0.000 1.008 258 L CA -0.552 54.295 54.840 0.012 0.000 0.819 258 L CB 2.380 44.361 42.059 -0.129 0.000 1.339 258 L HN 0.462 nan 8.230 nan 0.000 0.420 259 T N 0.581 115.171 114.554 0.060 0.000 2.863 259 T HA 0.365 4.823 4.350 0.180 0.000 0.285 259 T C -0.369 174.310 174.700 -0.035 0.000 1.009 259 T CA -0.464 61.690 62.100 0.089 0.000 0.989 259 T CB 2.224 71.194 68.868 0.171 0.000 1.004 259 T HN 0.190 nan 8.240 nan 0.000 0.455 260 V N 3.247 123.135 119.914 -0.044 0.000 2.425 260 V HA 0.267 4.495 4.120 0.180 0.000 0.276 260 V C 1.183 177.201 176.094 -0.126 0.000 1.017 260 V CA 0.290 62.512 62.300 -0.129 0.000 1.062 260 V CB 0.219 32.007 31.823 -0.058 0.000 0.997 260 V HN 1.150 nan 8.190 nan 0.000 0.476 261 A N 4.474 127.170 122.820 -0.207 0.000 2.115 261 A HA 0.311 4.739 4.320 0.180 0.000 0.211 261 A C 0.777 178.241 177.584 -0.200 0.000 1.169 261 A CA 0.318 52.239 52.037 -0.193 0.000 0.787 261 A CB 0.269 19.136 19.000 -0.222 0.000 0.858 261 A HN 0.760 nan 8.150 nan 0.000 0.474 262 E N -1.172 118.871 120.200 -0.262 0.000 2.380 262 E HA 0.507 4.965 4.350 0.180 0.000 0.281 262 E C -2.166 174.335 176.600 -0.165 0.000 0.999 262 E CA -0.471 55.809 56.400 -0.200 0.000 0.800 262 E CB 2.178 31.740 29.700 -0.229 0.000 1.228 262 E HN -0.038 nan 8.360 nan 0.000 0.436 263 V N 2.529 122.429 119.914 -0.023 0.000 2.588 263 V HA 0.482 4.710 4.120 0.180 0.000 0.304 263 V C -0.893 175.271 176.094 0.117 0.000 1.042 263 V CA -0.743 61.587 62.300 0.049 0.000 0.877 263 V CB 1.569 33.408 31.823 0.028 0.000 0.996 263 V HN 0.810 nan 8.190 nan 0.000 0.425 264 C N 5.145 124.560 119.300 0.192 0.000 2.478 264 C HA 0.731 5.299 4.460 0.180 0.000 0.334 264 C C 1.101 176.111 174.990 0.033 0.000 1.106 264 C CA 0.518 59.552 59.018 0.027 0.000 1.363 264 C CB -0.522 27.131 27.740 -0.145 0.000 1.941 264 C HN 1.510 nan 8.230 nan 0.000 0.436 265 G N 4.595 113.396 108.800 0.002 0.000 2.596 265 G HA2 -0.363 3.704 3.960 0.180 0.000 0.304 265 G HA3 -0.363 3.704 3.960 0.180 0.000 0.304 265 G C 0.282 175.245 174.900 0.105 0.000 1.189 265 G CA 1.165 46.281 45.100 0.027 0.000 0.986 265 G HN 1.071 nan 8.290 nan 0.000 0.548 266 Y N 4.093 124.337 120.300 -0.095 0.000 2.495 266 Y HA 0.470 5.135 4.550 0.193 0.000 0.293 266 Y C 1.564 177.536 175.900 0.120 0.000 1.186 266 Y CA 0.236 58.304 58.100 -0.053 0.000 1.266 266 Y CB -0.019 38.302 38.460 -0.230 0.000 1.101 266 Y HN 0.325 nan 8.280 nan 0.000 0.517 267 R N 0.768 121.390 120.500 0.203 0.000 2.873 267 R HA 0.717 5.165 4.340 0.180 0.000 0.264 267 R C -1.339 175.095 176.300 0.224 0.000 1.026 267 R CA -1.020 55.233 56.100 0.255 0.000 1.002 267 R CB 2.291 32.857 30.300 0.443 0.000 1.174 267 R HN 0.224 nan 8.270 nan 0.000 0.488 268 L N -1.843 119.473 121.223 0.155 0.000 2.465 268 L HA 0.661 5.109 4.340 0.180 0.000 0.257 268 L C -0.768 175.831 176.870 -0.451 0.000 0.988 268 L CA -1.192 53.571 54.840 -0.128 0.000 0.827 268 L CB 2.292 44.145 42.059 -0.343 0.000 1.397 268 L HN 0.466 nan 8.230 nan 0.000 0.410 269 R N 2.190 122.136 120.500 -0.922 0.000 2.338 269 R HA 0.773 5.221 4.340 0.180 0.000 0.317 269 R C -1.664 174.156 176.300 -0.800 0.000 0.968 269 R CA -0.536 54.811 56.100 -1.256 0.000 0.849 269 R CB 1.302 30.531 30.300 -1.786 0.000 1.128 269 R HN 0.809 nan 8.270 nan 0.000 0.448 270 L N 3.951 124.637 121.223 -0.896 0.000 2.317 270 L HA 0.413 4.860 4.340 0.180 0.000 0.281 270 L C -0.038 176.484 176.870 -0.581 0.000 1.024 270 L CA -0.830 53.537 54.840 -0.789 0.000 0.810 270 L CB 1.638 43.032 42.059 -1.108 0.000 1.240 270 L HN 0.594 nan 8.230 nan 0.000 0.427 271 H N 2.942 121.774 119.070 -0.396 0.000 2.469 271 H HA 0.339 4.999 4.556 0.174 0.000 0.342 271 H C -1.324 173.951 175.328 -0.088 0.000 1.115 271 H CA -0.759 55.192 56.048 -0.160 0.000 1.204 271 H CB 1.406 31.125 29.762 -0.071 0.000 1.492 271 H HN 0.361 nan 8.280 nan 0.000 0.499 272 F N 3.530 123.176 119.950 -0.507 0.000 2.434 272 F HA 0.031 4.674 4.527 0.193 0.000 0.358 272 F C 0.550 176.123 175.800 -0.378 0.000 1.136 272 F CA -0.350 57.475 58.000 -0.292 0.000 1.157 272 F CB 0.141 39.012 39.000 -0.214 0.000 1.167 272 F HN 0.518 nan 8.300 nan 0.000 0.539 273 D N 2.478 122.908 120.400 0.050 0.000 2.531 273 D HA 0.275 5.022 4.640 0.180 0.000 0.239 273 D C 1.176 177.538 176.300 0.102 0.000 1.144 273 D CA 1.731 55.828 54.000 0.161 0.000 0.869 273 D CB 0.657 41.587 40.800 0.217 0.000 1.160 273 D HN 0.813 nan 8.370 nan 0.000 0.484 274 G N 1.256 110.113 108.800 0.095 0.000 2.268 274 G HA2 -0.302 3.766 3.960 0.180 0.000 0.240 274 G HA3 -0.302 3.766 3.960 0.180 0.000 0.240 274 G C 0.167 174.920 174.900 -0.245 0.000 1.010 274 G CA 0.052 45.090 45.100 -0.104 0.000 0.618 274 G HN 0.487 nan 8.290 nan 0.000 0.516 275 Y N 0.878 121.235 120.300 0.095 0.000 2.496 275 Y HA 0.695 5.351 4.550 0.176 0.000 0.325 275 Y C 1.216 177.233 175.900 0.196 0.000 1.271 275 Y CA -0.009 58.146 58.100 0.093 0.000 1.368 275 Y CB 0.928 39.380 38.460 -0.014 0.000 1.415 275 Y HN 0.167 nan 8.280 nan 0.000 0.527 276 S N 0.949 116.911 115.700 0.436 0.000 2.576 276 S HA -0.014 4.564 4.470 0.180 0.000 0.276 276 S C 1.085 175.872 174.600 0.312 0.000 1.339 276 S CA -0.631 57.748 58.200 0.298 0.000 1.039 276 S CB 0.431 63.719 63.200 0.148 0.000 0.902 276 S HN 0.757 nan 8.310 nan 0.000 0.516 277 E N 2.586 122.940 120.200 0.256 0.000 2.409 277 E HA -0.134 4.324 4.350 0.180 0.000 0.198 277 E C 2.023 178.677 176.600 0.091 0.000 1.024 277 E CA 1.215 57.754 56.400 0.232 0.000 0.861 277 E CB -1.168 28.585 29.700 0.088 0.000 0.788 277 E HN 0.773 nan 8.360 nan 0.000 0.521 278 C N 0.025 119.295 119.300 -0.050 0.000 2.437 278 C HA 0.044 4.611 4.460 0.180 0.000 0.283 278 C C 1.973 176.829 174.990 -0.223 0.000 1.424 278 C CA 0.583 59.497 59.018 -0.173 0.000 1.782 278 C CB -1.762 25.821 27.740 -0.262 0.000 1.833 278 C HN 0.373 nan 8.230 nan 0.000 0.532 279 H N 0.346 119.476 119.070 0.100 0.000 2.539 279 H HA 0.225 4.887 4.556 0.177 0.000 0.267 279 H C 0.042 175.559 175.328 0.314 0.000 0.982 279 H CA 0.167 56.289 56.048 0.123 0.000 1.146 279 H CB -0.241 29.495 29.762 -0.042 0.000 1.382 279 H HN 0.488 nan 8.280 nan 0.000 0.577 280 D N 0.996 121.574 120.400 0.297 0.000 2.400 280 D HA 0.114 4.861 4.640 0.180 0.000 0.238 280 D C 0.042 176.453 176.300 0.185 0.000 1.157 280 D CA 0.457 54.559 54.000 0.170 0.000 0.889 280 D CB 0.546 41.343 40.800 -0.005 0.000 1.199 280 D HN 0.271 nan 8.370 nan 0.000 0.436 281 F N -1.800 118.078 119.950 -0.120 0.000 2.645 281 F HA 0.671 5.316 4.527 0.197 0.000 0.310 281 F C -1.564 174.119 175.800 -0.195 0.000 1.102 281 F CA -1.487 56.470 58.000 -0.072 0.000 0.952 281 F CB 0.888 39.894 39.000 0.009 0.000 1.326 281 F HN 0.156 nan 8.300 nan 0.000 0.456 282 W N 2.495 123.846 121.300 0.084 0.000 2.469 282 W HA 0.704 5.470 4.660 0.176 0.000 0.320 282 W C -0.614 175.929 176.519 0.040 0.000 1.086 282 W CA -0.709 56.619 57.345 -0.028 0.000 1.211 282 W CB 1.923 31.401 29.460 0.030 0.000 1.298 282 W HN 0.585 nan 8.180 nan 0.000 0.525 283 V N -0.055 119.952 119.914 0.154 0.000 3.141 283 V HA 0.583 4.811 4.120 0.180 0.000 0.312 283 V C -0.499 175.634 176.094 0.066 0.000 1.157 283 V CA -1.609 60.748 62.300 0.096 0.000 1.041 283 V CB 1.569 33.374 31.823 -0.031 0.000 1.071 283 V HN 0.618 nan 8.190 nan 0.000 0.441 284 N N 0.597 119.318 118.700 0.036 0.000 2.483 284 N HA 0.595 5.442 4.740 0.180 0.000 0.269 284 N C 1.103 176.453 175.510 -0.267 0.000 1.209 284 N CA -0.104 52.934 53.050 -0.019 0.000 0.969 284 N CB 1.560 40.125 38.487 0.130 0.000 1.173 284 N HN 0.993 nan 8.380 nan 0.000 0.475 285 A N 1.207 123.681 122.820 -0.578 0.000 2.121 285 A HA -0.158 4.270 4.320 0.180 0.000 0.218 285 A C 1.261 178.630 177.584 -0.358 0.000 1.154 285 A CA 1.118 52.809 52.037 -0.577 0.000 0.679 285 A CB -0.533 18.023 19.000 -0.740 0.000 0.795 285 A HN 0.821 nan 8.150 nan 0.000 0.458 286 N N -0.264 118.260 118.700 -0.294 0.000 2.276 286 N HA 0.046 4.894 4.740 0.180 0.000 0.212 286 N C 0.106 175.602 175.510 -0.023 0.000 1.127 286 N CA 0.498 53.540 53.050 -0.014 0.000 0.834 286 N CB -0.578 38.040 38.487 0.217 0.000 1.014 286 N HN 0.109 nan 8.380 nan 0.000 0.491 287 S N 1.976 117.619 115.700 -0.096 0.000 2.546 287 S HA 0.086 4.664 4.470 0.180 0.000 0.290 287 S C -1.358 173.157 174.600 -0.142 0.000 1.290 287 S CA -0.823 57.309 58.200 -0.112 0.000 1.069 287 S CB 0.642 63.751 63.200 -0.150 0.000 0.846 287 S HN 0.253 nan 8.310 nan 0.000 0.495 288 P HA 0.175 nan 4.420 nan 0.000 0.255 288 P C -0.139 176.913 177.300 -0.412 0.000 1.248 288 P CA 0.217 63.187 63.100 -0.217 0.000 0.807 288 P CB 0.146 31.750 31.700 -0.159 0.000 1.150 289 D N 0.452 120.606 120.400 -0.410 0.000 2.340 289 D HA 0.149 4.896 4.640 0.180 0.000 0.217 289 D C 1.047 177.057 176.300 -0.483 0.000 1.081 289 D CA 0.236 53.964 54.000 -0.454 0.000 0.842 289 D CB 0.732 41.346 40.800 -0.311 0.000 0.934 289 D HN 0.386 nan 8.370 nan 0.000 0.511 290 I N -2.497 117.696 120.570 -0.628 0.000 2.785 290 I HA 0.514 4.792 4.170 0.180 0.000 0.302 290 I C -0.730 174.861 176.117 -0.875 0.000 1.069 290 I CA -0.784 60.229 61.300 -0.479 0.000 1.045 290 I CB 2.624 40.543 38.000 -0.134 0.000 1.236 290 I HN -0.259 nan 8.210 nan 0.000 0.429 291 H N 1.417 120.269 119.070 -0.364 0.000 3.016 291 H HA 0.484 5.150 4.556 0.184 0.000 0.362 291 H C -2.822 171.791 175.328 -1.192 0.000 1.233 291 H CA -1.594 53.883 56.048 -0.952 0.000 1.124 291 H CB 2.325 31.239 29.762 -1.414 0.000 1.850 291 H HN 0.420 nan 8.280 nan 0.000 0.549 292 P HA 0.119 nan 4.420 nan 0.000 0.272 292 P C -0.285 176.791 177.300 -0.374 0.000 1.223 292 P CA -0.391 62.148 63.100 -0.934 0.000 0.784 292 P CB 0.425 31.712 31.700 -0.688 0.000 0.923 293 A N 1.664 124.196 122.820 -0.481 0.000 2.580 293 A HA 0.347 4.775 4.320 0.180 0.000 0.244 293 A C 1.529 178.803 177.584 -0.518 0.000 1.045 293 A CA 1.061 52.538 52.037 -0.933 0.000 0.761 293 A CB -1.696 16.246 19.000 -1.764 0.000 0.962 293 A HN 0.905 nan 8.150 nan 0.000 0.512 294 G N 1.449 110.160 108.800 -0.148 0.000 2.232 294 G HA2 -0.340 3.728 3.960 0.180 0.000 0.226 294 G HA3 -0.340 3.728 3.960 0.180 0.000 0.226 294 G C 0.891 175.828 174.900 0.061 0.000 0.996 294 G CA 0.926 46.045 45.100 0.031 0.000 0.626 294 G HN 1.403 nan 8.290 nan 0.000 0.509 295 W N 2.008 123.277 121.300 -0.052 0.000 2.335 295 W HA -0.021 4.753 4.660 0.191 0.000 0.311 295 W C 2.365 178.855 176.519 -0.049 0.000 1.213 295 W CA 3.246 60.534 57.345 -0.095 0.000 1.274 295 W CB -0.586 28.780 29.460 -0.157 0.000 1.148 295 W HN 0.572 nan 8.180 nan 0.000 0.498 296 F N 0.986 120.990 119.950 0.090 0.000 2.120 296 F HA -0.190 4.442 4.527 0.175 0.000 0.300 296 F C 1.888 177.557 175.800 -0.219 0.000 1.095 296 F CA 2.200 60.096 58.000 -0.173 0.000 1.249 296 F CB -1.344 37.695 39.000 0.065 0.000 0.995 296 F HN 0.012 nan 8.300 nan 0.000 0.480 297 E N 0.654 120.293 120.200 -0.935 0.000 2.106 297 E HA -0.136 4.322 4.350 0.180 0.000 0.192 297 E C 1.893 178.253 176.600 -0.401 0.000 0.984 297 E CA 1.226 57.187 56.400 -0.732 0.000 0.806 297 E CB -0.221 29.034 29.700 -0.741 0.000 0.750 297 E HN 0.550 nan 8.360 nan 0.000 0.458 298 K N 0.104 120.285 120.400 -0.365 0.000 2.418 298 K HA -0.009 4.419 4.320 0.180 0.000 0.195 298 K C 1.430 177.846 176.600 -0.307 0.000 1.035 298 K CA 1.200 57.330 56.287 -0.261 0.000 1.003 298 K CB 0.427 32.822 32.500 -0.176 0.000 0.793 298 K HN 0.108 nan 8.250 nan 0.000 0.494 299 T N -4.192 110.087 114.554 -0.459 0.000 3.144 299 T HA 0.237 4.695 4.350 0.180 0.000 0.290 299 T C 0.908 175.320 174.700 -0.479 0.000 0.966 299 T CA 0.052 61.870 62.100 -0.469 0.000 0.907 299 T CB 0.958 69.358 68.868 -0.780 0.000 1.152 299 T HN 0.158 nan 8.240 nan 0.000 0.532 300 G N 1.981 110.531 108.800 -0.417 0.000 2.182 300 G HA2 -0.181 3.886 3.960 0.180 0.000 0.248 300 G HA3 -0.181 3.886 3.960 0.180 0.000 0.248 300 G C -0.292 174.281 174.900 -0.546 0.000 1.042 300 G CA -0.116 44.743 45.100 -0.402 0.000 0.775 300 G HN 0.754 nan 8.290 nan 0.000 0.501 301 H N -0.356 118.579 119.070 -0.225 0.000 2.573 301 H HA 0.457 5.122 4.556 0.182 0.000 0.351 301 H C 0.206 175.593 175.328 0.099 0.000 1.163 301 H CA -0.513 55.468 56.048 -0.112 0.000 1.205 301 H CB 1.516 31.034 29.762 -0.407 0.000 1.605 301 H HN 0.187 nan 8.280 nan 0.000 0.525 302 K N 1.784 122.329 120.400 0.242 0.000 2.205 302 K HA 0.250 4.678 4.320 0.180 0.000 0.279 302 K C -0.417 176.195 176.600 0.019 0.000 1.027 302 K CA -0.576 55.806 56.287 0.158 0.000 0.932 302 K CB 1.439 33.994 32.500 0.093 0.000 1.032 302 K HN 0.159 nan 8.250 nan 0.000 0.466 303 L N 3.554 124.593 121.223 -0.306 0.000 2.287 303 L HA 0.276 4.724 4.340 0.180 0.000 0.287 303 L C -0.877 175.681 176.870 -0.519 0.000 1.022 303 L CA -0.618 53.824 54.840 -0.664 0.000 0.814 303 L CB 1.513 42.548 42.059 -1.708 0.000 1.217 303 L HN 0.669 nan 8.230 nan 0.000 0.420 304 Q N 7.921 127.377 119.800 -0.572 0.000 2.295 304 Q HA 0.379 4.826 4.340 0.180 0.000 0.259 304 Q C -2.312 173.378 176.000 -0.517 0.000 0.976 304 Q CA -1.234 54.216 55.803 -0.588 0.000 0.923 304 Q CB 1.028 29.149 28.738 -1.028 0.000 1.185 304 Q HN 0.427 nan 8.270 nan 0.000 0.410 305 P HA 0.332 nan 4.420 nan 0.000 0.279 305 P C -2.588 174.573 177.300 -0.230 0.000 1.276 305 P CA -1.709 61.103 63.100 -0.479 0.000 0.801 305 P CB 0.114 31.647 31.700 -0.279 0.000 1.127 306 P HA 0.081 nan 4.420 nan 0.000 0.269 306 P C 0.010 177.303 177.300 -0.012 0.000 1.209 306 P CA 0.056 63.090 63.100 -0.110 0.000 0.776 306 P CB 0.163 31.762 31.700 -0.168 0.000 0.876 307 K N 2.078 122.279 120.400 -0.332 0.000 2.473 307 K HA 0.057 4.485 4.320 0.180 0.000 0.277 307 K C 1.081 177.641 176.600 -0.067 0.000 1.052 307 K CA 1.326 57.365 56.287 -0.414 0.000 1.114 307 K CB -0.999 30.880 32.500 -1.035 0.000 0.869 307 K HN 0.811 nan 8.250 nan 0.000 0.481 308 G N 2.874 111.686 108.800 0.020 0.000 2.195 308 G HA2 -0.268 3.800 3.960 0.180 0.000 0.224 308 G HA3 -0.268 3.800 3.960 0.180 0.000 0.224 308 G C -0.367 174.552 174.900 0.031 0.000 0.990 308 G CA -0.070 45.043 45.100 0.022 0.000 0.639 308 G HN 0.584 nan 8.290 nan 0.000 0.514 309 Y N 0.818 121.112 120.300 -0.010 0.000 2.418 309 Y HA 0.701 5.360 4.550 0.183 0.000 0.327 309 Y C 0.855 176.756 175.900 0.003 0.000 1.309 309 Y CA -0.236 57.871 58.100 0.012 0.000 1.423 309 Y CB 0.737 39.212 38.460 0.025 0.000 1.423 309 Y HN -0.099 nan 8.280 nan 0.000 0.532 310 K N 0.579 121.105 120.400 0.210 0.000 2.378 310 K HA 0.150 4.577 4.320 0.180 0.000 0.252 310 K C 0.489 177.154 176.600 0.109 0.000 0.931 310 K CA -0.711 55.642 56.287 0.110 0.000 0.794 310 K CB 1.941 34.487 32.500 0.077 0.000 1.181 310 K HN 0.697 nan 8.250 nan 0.000 0.425 311 E N 1.940 122.168 120.200 0.047 0.000 2.136 311 E HA -0.262 4.196 4.350 0.180 0.000 0.208 311 E C 0.391 177.051 176.600 0.101 0.000 1.035 311 E CA 1.857 58.270 56.400 0.022 0.000 0.838 311 E CB 0.449 30.151 29.700 0.004 0.000 0.748 311 E HN 0.478 nan 8.360 nan 0.000 0.459 312 E N -0.598 119.666 120.200 0.106 0.000 2.447 312 E HA -0.031 4.426 4.350 0.180 0.000 0.195 312 E C 1.693 178.370 176.600 0.128 0.000 1.028 312 E CA -0.036 56.434 56.400 0.118 0.000 0.876 312 E CB 0.194 29.942 29.700 0.080 0.000 0.885 312 E HN 0.357 nan 8.360 nan 0.000 0.500 313 E N 0.264 120.556 120.200 0.153 0.000 2.204 313 E HA -0.106 4.352 4.350 0.180 0.000 0.194 313 E C 0.293 177.051 176.600 0.263 0.000 0.989 313 E CA 0.346 56.859 56.400 0.188 0.000 0.824 313 E CB 0.031 29.849 29.700 0.197 0.000 0.756 313 E HN 0.042 nan 8.360 nan 0.000 0.477 314 F N 1.394 121.398 119.950 0.090 0.000 2.420 314 F HA 0.131 4.763 4.527 0.175 0.000 0.352 314 F C -0.062 175.726 175.800 -0.021 0.000 1.108 314 F CA -0.376 57.588 58.000 -0.061 0.000 1.162 314 F CB 1.129 39.926 39.000 -0.338 0.000 1.118 314 F HN -0.330 nan 8.300 nan 0.000 0.510 315 S N 5.785 120.966 115.700 -0.864 0.000 2.594 315 S HA 0.211 4.788 4.470 0.180 0.000 0.296 315 S C 0.241 174.370 174.600 -0.785 0.000 1.124 315 S CA -0.774 57.106 58.200 -0.534 0.000 1.011 315 S CB 0.439 63.530 63.200 -0.181 0.000 1.016 315 S HN 0.896 nan 8.310 nan 0.000 0.485 316 W N 3.133 124.235 121.300 -0.330 0.000 2.338 316 W HA -0.116 4.655 4.660 0.184 0.000 0.304 316 W C 2.613 179.130 176.519 -0.004 0.000 1.212 316 W CA 1.502 58.817 57.345 -0.051 0.000 1.264 316 W CB -0.314 29.261 29.460 0.193 0.000 1.142 316 W HN 0.765 nan 8.180 nan 0.000 0.512 317 S N -0.159 115.673 115.700 0.220 0.000 2.368 317 S HA -0.377 4.201 4.470 0.180 0.000 0.226 317 S C 1.624 176.287 174.600 0.105 0.000 1.044 317 S CA 1.980 60.265 58.200 0.142 0.000 1.062 317 S CB -0.842 62.406 63.200 0.080 0.000 0.931 317 S HN 0.376 nan 8.310 nan 0.000 0.440 318 Q N -0.362 119.461 119.800 0.040 0.000 2.187 318 Q HA -0.057 4.390 4.340 0.180 0.000 0.199 318 Q C 1.889 177.937 176.000 0.081 0.000 0.957 318 Q CA 1.055 56.880 55.803 0.037 0.000 0.857 318 Q CB -0.393 28.349 28.738 0.008 0.000 0.929 318 Q HN 0.601 nan 8.270 nan 0.000 0.453 319 Y N 0.373 120.594 120.300 -0.132 0.000 2.181 319 Y HA -0.156 4.498 4.550 0.174 0.000 0.288 319 Y C 1.566 177.518 175.900 0.087 0.000 1.146 319 Y CA 1.607 59.663 58.100 -0.072 0.000 1.164 319 Y CB -0.133 38.173 38.460 -0.258 0.000 0.982 319 Y HN 0.139 nan 8.280 nan 0.000 0.515 320 L N -0.647 120.702 121.223 0.209 0.000 2.083 320 L HA -0.229 4.219 4.340 0.180 0.000 0.209 320 L C 2.584 179.484 176.870 0.051 0.000 1.083 320 L CA 1.439 56.367 54.840 0.147 0.000 0.752 320 L CB -0.481 41.720 42.059 0.237 0.000 0.899 320 L HN 0.098 nan 8.230 nan 0.000 0.433 321 R N -0.723 119.810 120.500 0.056 0.000 2.075 321 R HA -0.142 4.306 4.340 0.180 0.000 0.232 321 R C 2.662 178.967 176.300 0.008 0.000 1.126 321 R CA 1.575 57.695 56.100 0.033 0.000 0.963 321 R CB -0.286 30.037 30.300 0.039 0.000 0.858 321 R HN 0.222 nan 8.270 nan 0.000 0.435 322 S N -0.355 115.343 115.700 -0.003 0.000 2.406 322 S HA -0.092 4.485 4.470 0.180 0.000 0.228 322 S C 1.835 176.400 174.600 -0.059 0.000 1.020 322 S CA 1.632 59.824 58.200 -0.013 0.000 0.965 322 S CB -0.078 63.136 63.200 0.024 0.000 0.798 322 S HN 0.526 nan 8.310 nan 0.000 0.488 323 T N -1.417 113.057 114.554 -0.133 0.000 3.057 323 T HA 0.287 4.745 4.350 0.180 0.000 0.254 323 T C 0.848 175.510 174.700 -0.062 0.000 1.094 323 T CA 0.071 62.084 62.100 -0.144 0.000 1.088 323 T CB -0.432 68.262 68.868 -0.290 0.000 0.934 323 T HN 0.491 nan 8.240 nan 0.000 0.497 324 R N 0.618 121.098 120.500 -0.032 0.000 3.741 324 R HA -0.142 4.306 4.340 0.180 0.000 0.292 324 R C 0.316 176.622 176.300 0.010 0.000 1.176 324 R CA 0.235 56.334 56.100 -0.002 0.000 0.794 324 R CB -2.324 27.976 30.300 -0.000 0.000 1.213 324 R HN 0.709 nan 8.270 nan 0.000 0.494 325 A N 0.846 123.675 122.820 0.014 0.000 2.257 325 A HA 0.404 4.832 4.320 0.180 0.000 0.289 325 A C 0.130 177.759 177.584 0.075 0.000 1.095 325 A CA -0.338 51.726 52.037 0.045 0.000 0.836 325 A CB 0.828 19.863 19.000 0.059 0.000 1.111 325 A HN 0.284 nan 8.150 nan 0.000 0.497 326 Q N 0.556 120.402 119.800 0.077 0.000 2.307 326 Q HA 0.568 5.016 4.340 0.180 0.000 0.262 326 Q C -0.362 175.690 176.000 0.086 0.000 0.961 326 Q CA -0.712 55.131 55.803 0.067 0.000 0.882 326 Q CB 1.379 30.142 28.738 0.042 0.000 1.264 326 Q HN 0.935 nan 8.270 nan 0.000 0.446 327 A N 2.956 125.809 122.820 0.055 0.000 2.440 327 A HA 0.534 4.962 4.320 0.180 0.000 0.251 327 A C 0.034 177.627 177.584 0.015 0.000 1.089 327 A CA 0.168 52.201 52.037 -0.007 0.000 0.779 327 A CB 0.311 19.217 19.000 -0.157 0.000 1.022 327 A HN 0.887 nan 8.150 nan 0.000 0.492 328 A N 4.517 127.384 122.820 0.078 0.000 2.546 328 A HA 0.478 4.906 4.320 0.180 0.000 0.243 328 A C -2.200 175.415 177.584 0.053 0.000 1.063 328 A CA -0.785 51.296 52.037 0.074 0.000 0.757 328 A CB -0.700 18.458 19.000 0.264 0.000 0.991 328 A HN 0.633 nan 8.150 nan 0.000 0.503 329 P HA 0.101 nan 4.420 nan 0.000 0.268 329 P C 0.526 177.780 177.300 -0.076 0.000 1.205 329 P CA -0.189 62.836 63.100 -0.124 0.000 0.771 329 P CB 0.563 32.136 31.700 -0.212 0.000 0.858 330 K N 1.802 122.224 120.400 0.036 0.000 2.113 330 K HA -0.229 4.199 4.320 0.180 0.000 0.208 330 K C 1.841 178.539 176.600 0.164 0.000 1.047 330 K CA 1.567 57.934 56.287 0.134 0.000 0.928 330 K CB -0.446 32.105 32.500 0.084 0.000 0.716 330 K HN 0.726 nan 8.250 nan 0.000 0.446 331 H N 0.443 119.574 119.070 0.103 0.000 2.545 331 H HA -0.021 4.654 4.556 0.198 0.000 0.282 331 H C 1.750 177.076 175.328 -0.004 0.000 1.020 331 H CA 0.618 56.701 56.048 0.058 0.000 1.243 331 H CB -0.349 29.426 29.762 0.021 0.000 1.377 331 H HN 0.173 nan 8.280 nan 0.000 0.581 332 L N 0.014 120.949 121.223 -0.479 0.000 2.275 332 L HA 0.002 4.450 4.340 0.180 0.000 0.215 332 L C 0.270 176.882 176.870 -0.431 0.000 1.119 332 L CA 0.437 54.908 54.840 -0.615 0.000 0.790 332 L CB -0.259 41.012 42.059 -1.314 0.000 0.919 332 L HN 0.026 nan 8.230 nan 0.000 0.443 333 F N -0.986 118.907 119.950 -0.096 0.000 2.408 333 F HA 0.142 4.813 4.527 0.239 0.000 0.344 333 F C 1.159 176.952 175.800 -0.011 0.000 1.112 333 F CA -0.614 57.368 58.000 -0.030 0.000 1.096 333 F CB 1.035 39.997 39.000 -0.062 0.000 1.129 333 F HN -0.302 nan 8.300 nan 0.000 0.486 334 V N -0.867 119.133 119.914 0.143 0.000 2.951 334 V HA 0.038 4.266 4.120 0.180 0.000 0.255 334 V C 0.660 176.816 176.094 0.104 0.000 1.088 334 V CA 0.807 63.172 62.300 0.109 0.000 1.109 334 V CB -0.058 31.813 31.823 0.080 0.000 0.724 334 V HN 0.595 nan 8.190 nan 0.000 0.471 335 S N 0.336 116.096 115.700 0.100 0.000 2.594 335 S HA 0.461 5.038 4.470 0.180 0.000 0.322 335 S C 0.116 174.794 174.600 0.130 0.000 1.085 335 S CA -0.445 57.819 58.200 0.107 0.000 1.116 335 S CB 1.075 64.322 63.200 0.079 0.000 0.979 335 S HN 0.604 nan 8.310 nan 0.000 0.465 336 Q N 2.600 122.434 119.800 0.056 0.000 2.118 336 Q HA 0.256 4.704 4.340 0.180 0.000 0.219 336 Q C -0.216 175.817 176.000 0.056 0.000 0.794 336 Q CA -0.004 55.766 55.803 -0.055 0.000 1.035 336 Q CB 0.413 28.910 28.738 -0.401 0.000 1.177 336 Q HN 0.842 nan 8.270 nan 0.000 0.478 337 S N -0.005 115.824 115.700 0.215 0.000 3.641 337 S HA -0.202 4.376 4.470 0.180 0.000 0.346 337 S C 0.067 174.855 174.600 0.312 0.000 1.074 337 S CA 1.047 59.402 58.200 0.258 0.000 1.026 337 S CB -1.788 61.562 63.200 0.251 0.000 0.908 337 S HN 0.669 nan 8.310 nan 0.000 0.479 338 H N -0.722 118.432 119.070 0.141 0.000 2.652 338 H HA 0.301 4.967 4.556 0.183 0.000 0.274 338 H C 0.988 176.375 175.328 0.098 0.000 1.021 338 H CA 0.307 56.417 56.048 0.104 0.000 1.187 338 H CB 0.603 30.426 29.762 0.103 0.000 1.505 338 H HN 0.341 nan 8.280 nan 0.000 0.530 339 S N 1.788 117.622 115.700 0.223 0.000 2.541 339 S HA 0.260 4.837 4.470 0.180 0.000 0.283 339 S C -2.497 172.191 174.600 0.147 0.000 1.196 339 S CA -1.604 56.693 58.200 0.163 0.000 1.062 339 S CB 0.896 64.186 63.200 0.149 0.000 1.009 339 S HN 0.001 nan 8.310 nan 0.000 0.502 340 P HA 0.264 nan 4.420 nan 0.000 0.267 340 P C -2.320 175.059 177.300 0.132 0.000 1.205 340 P CA -0.689 62.480 63.100 0.115 0.000 0.765 340 P CB -0.333 31.425 31.700 0.097 0.000 0.828 341 P HA -0.024 nan 4.420 nan 0.000 0.272 341 P C -2.221 175.182 177.300 0.171 0.000 1.225 341 P CA -0.458 62.741 63.100 0.164 0.000 0.800 341 P CB -0.920 30.872 31.700 0.153 0.000 0.894 342 P HA 0.094 nan 4.420 nan 0.000 0.276 342 P C -0.623 176.817 177.300 0.234 0.000 1.264 342 P CA -0.159 63.068 63.100 0.212 0.000 0.769 342 P CB 0.243 32.091 31.700 0.247 0.000 0.840 343 L N 3.858 125.217 121.223 0.227 0.000 2.737 343 L HA 0.051 4.499 4.340 0.180 0.000 0.279 343 L C 1.851 178.801 176.870 0.133 0.000 1.200 343 L CA 2.213 57.198 54.840 0.242 0.000 0.952 343 L CB -1.323 40.929 42.059 0.322 0.000 1.240 343 L HN 0.870 nan 8.230 nan 0.000 0.486 344 G N 2.579 111.384 108.800 0.008 0.000 2.195 344 G HA2 -0.305 3.763 3.960 0.180 0.000 0.246 344 G HA3 -0.305 3.763 3.960 0.180 0.000 0.246 344 G C 0.178 174.752 174.900 -0.543 0.000 0.984 344 G CA -0.373 44.491 45.100 -0.393 0.000 0.633 344 G HN 0.373 nan 8.290 nan 0.000 0.525 345 F N 1.840 121.578 119.950 -0.354 0.000 2.309 345 F HA 0.673 5.308 4.527 0.181 0.000 0.366 345 F C 0.576 176.210 175.800 -0.277 0.000 1.104 345 F CA -0.548 57.164 58.000 -0.480 0.000 1.179 345 F CB 1.465 39.966 39.000 -0.832 0.000 1.437 345 F HN 0.017 nan 8.300 nan 0.000 0.528 346 Q N 1.205 120.936 119.800 -0.115 0.000 2.235 346 Q HA 0.424 4.872 4.340 0.180 0.000 0.256 346 Q C -0.486 175.491 176.000 -0.038 0.000 0.951 346 Q CA -0.686 55.092 55.803 -0.041 0.000 0.890 346 Q CB 2.159 30.873 28.738 -0.040 0.000 1.279 346 Q HN 0.437 nan 8.270 nan 0.000 0.444 347 V N 2.744 122.659 119.914 0.002 0.000 2.720 347 V HA 0.417 4.645 4.120 0.180 0.000 0.307 347 V C 0.408 176.496 176.094 -0.010 0.000 1.071 347 V CA 1.750 64.054 62.300 0.006 0.000 1.199 347 V CB -0.589 31.245 31.823 0.019 0.000 0.900 347 V HN 0.926 nan 8.190 nan 0.000 0.494 351 L N -2.258 118.996 121.223 0.052 0.000 2.933 351 L HA 0.603 5.051 4.340 0.180 0.000 0.271 351 L C -1.132 175.893 176.870 0.259 0.000 1.071 351 L CA -0.734 54.162 54.840 0.093 0.000 0.938 351 L CB 0.882 43.097 42.059 0.259 0.000 1.534 351 L HN 0.558 nan 8.230 nan 0.000 0.396 352 E N 0.370 120.710 120.200 0.233 0.000 2.183 352 E HA 0.827 5.284 4.350 0.180 0.000 0.271 352 E C -1.035 175.691 176.600 0.209 0.000 0.919 352 E CA -0.937 55.650 56.400 0.311 0.000 0.781 352 E CB 2.174 32.099 29.700 0.376 0.000 1.140 352 E HN 0.928 nan 8.360 nan 0.000 0.402 353 A N 1.779 124.739 122.820 0.233 0.000 2.515 353 A HA 0.519 4.947 4.320 0.180 0.000 0.298 353 A C -0.504 177.302 177.584 0.369 0.000 1.059 353 A CA -0.856 51.331 52.037 0.249 0.000 0.698 353 A CB 1.474 20.552 19.000 0.130 0.000 1.289 353 A HN 0.463 nan 8.150 nan 0.000 0.404 354 V N 0.033 120.153 119.914 0.344 0.000 2.583 354 V HA 0.482 4.710 4.120 0.180 0.000 0.287 354 V C -0.110 176.151 176.094 0.278 0.000 1.051 354 V CA -0.323 62.129 62.300 0.253 0.000 1.010 354 V CB 1.319 33.263 31.823 0.202 0.000 0.988 354 V HN 0.790 nan 8.190 nan 0.000 0.478 355 D N 4.840 125.237 120.400 -0.006 0.000 2.383 355 D HA 0.186 4.933 4.640 0.180 0.000 0.245 355 D C 0.703 176.904 176.300 -0.164 0.000 1.263 355 D CA 0.151 53.995 54.000 -0.260 0.000 0.936 355 D CB 0.200 40.616 40.800 -0.640 0.000 1.053 355 D HN 0.704 nan 8.370 nan 0.000 0.507 359 P HA -0.196 nan 4.420 nan 0.000 0.220 359 P C 1.265 178.544 177.300 -0.035 0.000 1.144 359 P CA 1.196 64.249 63.100 -0.079 0.000 0.800 359 P CB 0.180 31.832 31.700 -0.079 0.000 0.772 360 S N -1.868 113.804 115.700 -0.046 0.000 2.603 360 S HA -0.007 4.571 4.470 0.180 0.000 0.229 360 S C 0.566 175.151 174.600 -0.024 0.000 0.972 360 S CA 0.269 58.455 58.200 -0.023 0.000 0.935 360 S CB -1.002 62.178 63.200 -0.034 0.000 0.769 360 S HN 0.049 nan 8.310 nan 0.000 0.536 361 L N 1.779 122.967 121.223 -0.059 0.000 2.322 361 L HA 0.631 5.078 4.340 0.180 0.000 0.281 361 L C -0.957 175.903 176.870 -0.017 0.000 1.014 361 L CA -0.909 53.883 54.840 -0.080 0.000 0.815 361 L CB 2.035 43.971 42.059 -0.204 0.000 1.247 361 L HN -0.032 nan 8.230 nan 0.000 0.421 362 V N 2.014 121.958 119.914 0.050 0.000 2.448 362 V HA 0.540 4.767 4.120 0.180 0.000 0.295 362 V C -0.344 175.818 176.094 0.114 0.000 1.025 362 V CA -0.410 61.976 62.300 0.143 0.000 0.859 362 V CB 1.740 33.719 31.823 0.259 0.000 0.988 362 V HN 0.910 nan 8.190 nan 0.000 0.431 363 C N 3.153 122.558 119.300 0.174 0.000 3.080 363 C HA 0.627 5.194 4.460 0.180 0.000 0.307 363 C C 0.045 175.133 174.990 0.163 0.000 1.311 363 C CA -1.083 58.004 59.018 0.115 0.000 1.533 363 C CB 1.697 29.480 27.740 0.073 0.000 1.970 363 C HN 0.565 nan 8.230 nan 0.000 0.467 364 V N 2.145 122.047 119.914 -0.019 0.000 2.529 364 V HA 0.475 4.702 4.120 0.180 0.000 0.292 364 V C 0.594 176.743 176.094 0.091 0.000 1.028 364 V CA 0.958 63.217 62.300 -0.068 0.000 1.074 364 V CB 0.303 31.748 31.823 -0.630 0.000 0.958 364 V HN 1.178 nan 8.190 nan 0.000 0.481 365 A N 4.495 127.413 122.820 0.163 0.000 2.606 365 A HA 0.860 5.287 4.320 0.180 0.000 0.293 365 A C -0.643 176.980 177.584 0.066 0.000 1.082 365 A CA -0.545 51.456 52.037 -0.061 0.000 0.685 365 A CB 2.109 20.889 19.000 -0.367 0.000 1.284 365 A HN 0.635 nan 8.150 nan 0.000 0.408 366 S N -0.627 115.061 115.700 -0.018 0.000 2.570 366 S HA 0.619 5.197 4.470 0.180 0.000 0.286 366 S C -0.698 173.912 174.600 0.017 0.000 1.099 366 S CA -0.514 57.725 58.200 0.065 0.000 0.913 366 S CB 1.805 65.093 63.200 0.148 0.000 1.085 366 S HN 0.830 nan 8.310 nan 0.000 0.480 367 V N 2.882 122.806 119.914 0.017 0.000 2.455 367 V HA 0.273 4.501 4.120 0.180 0.000 0.273 367 V C 1.261 177.371 176.094 0.027 0.000 1.045 367 V CA 0.106 62.414 62.300 0.014 0.000 0.976 367 V CB 0.472 32.273 31.823 -0.036 0.000 0.993 367 V HN 1.161 nan 8.190 nan 0.000 0.475 368 T N -0.865 113.696 114.554 0.012 0.000 3.003 368 T HA 0.237 4.695 4.350 0.180 0.000 0.261 368 T C 0.112 174.831 174.700 0.031 0.000 1.003 368 T CA -0.109 61.993 62.100 0.004 0.000 0.917 368 T CB 0.420 69.257 68.868 -0.051 0.000 1.084 368 T HN 0.527 nan 8.240 nan 0.000 0.522 369 D N 0.436 120.865 120.400 0.048 0.000 2.947 369 D HA 0.540 5.287 4.640 0.180 0.000 0.224 369 D C -1.638 174.836 176.300 0.290 0.000 1.230 369 D CA -0.399 53.717 54.000 0.194 0.000 0.871 369 D CB 2.717 43.640 40.800 0.204 0.000 1.671 369 D HN 0.038 nan 8.370 nan 0.000 0.507 370 V N 2.497 122.650 119.914 0.399 0.000 2.577 370 V HA 0.646 4.874 4.120 0.180 0.000 0.303 370 V C -0.512 175.874 176.094 0.486 0.000 1.042 370 V CA -0.736 61.824 62.300 0.433 0.000 0.872 370 V CB 2.035 34.028 31.823 0.284 0.000 0.998 370 V HN 0.423 nan 8.190 nan 0.000 0.423 371 V N 3.694 123.907 119.914 0.499 0.000 2.577 371 V HA 0.449 4.676 4.120 0.180 0.000 0.294 371 V C 0.088 176.351 176.094 0.282 0.000 1.052 371 V CA -0.473 62.066 62.300 0.399 0.000 0.891 371 V CB 1.167 33.218 31.823 0.380 0.000 1.017 371 V HN 1.030 nan 8.190 nan 0.000 0.436 372 D N 2.975 123.521 120.400 0.243 0.000 3.608 372 D HA -0.249 4.498 4.640 0.180 0.000 0.152 372 D C 1.235 177.645 176.300 0.184 0.000 0.971 372 D CA 1.972 56.086 54.000 0.191 0.000 1.072 372 D CB -0.542 40.354 40.800 0.159 0.000 0.507 372 D HN 0.638 nan 8.370 nan 0.000 0.520 373 S N 1.073 116.860 115.700 0.146 0.000 2.631 373 S HA 0.113 4.691 4.470 0.180 0.000 0.217 373 S C 0.798 175.473 174.600 0.123 0.000 0.958 373 S CA 0.242 58.522 58.200 0.133 0.000 0.920 373 S CB 0.390 63.648 63.200 0.095 0.000 0.776 373 S HN 0.154 nan 8.310 nan 0.000 0.517 374 R N 0.451 121.048 120.500 0.162 0.000 2.892 374 R HA 0.695 5.142 4.340 0.180 0.000 0.265 374 R C -1.226 175.277 176.300 0.338 0.000 1.025 374 R CA -0.768 55.403 56.100 0.117 0.000 0.982 374 R CB 1.516 31.890 30.300 0.124 0.000 1.185 374 R HN 0.284 nan 8.270 nan 0.000 0.484 375 F N -0.959 119.144 119.950 0.256 0.000 2.645 375 F HA 0.543 5.179 4.527 0.181 0.000 0.310 375 F C -1.555 174.156 175.800 -0.150 0.000 1.102 375 F CA -1.488 56.589 58.000 0.128 0.000 0.952 375 F CB 0.828 39.812 39.000 -0.028 0.000 1.326 375 F HN 0.190 nan 8.300 nan 0.000 0.456 376 L N 2.780 123.827 121.223 -0.293 0.000 2.275 376 L HA 0.695 5.143 4.340 0.180 0.000 0.288 376 L C -0.950 175.750 176.870 -0.283 0.000 1.046 376 L CA -0.646 53.767 54.840 -0.713 0.000 0.805 376 L CB 1.438 42.880 42.059 -1.028 0.000 1.193 376 L HN 0.600 nan 8.230 nan 0.000 0.426 377 V N 5.517 125.194 119.914 -0.394 0.000 2.383 377 V HA 0.310 4.537 4.120 0.180 0.000 0.275 377 V C -0.099 175.724 176.094 -0.452 0.000 1.036 377 V CA -0.551 61.498 62.300 -0.419 0.000 0.889 377 V CB 0.755 32.128 31.823 -0.750 0.000 0.985 377 V HN 0.747 nan 8.190 nan 0.000 0.459 378 H N 4.981 123.790 119.070 -0.434 0.000 2.495 378 H HA 0.464 5.128 4.556 0.180 0.000 0.348 378 H C -1.408 173.692 175.328 -0.381 0.000 1.113 378 H CA -0.884 54.986 56.048 -0.298 0.000 1.195 378 H CB 1.381 31.085 29.762 -0.096 0.000 1.521 378 H HN 0.489 nan 8.280 nan 0.000 0.509 379 F N 3.150 122.836 119.950 -0.440 0.000 2.421 379 F HA 0.061 4.695 4.527 0.179 0.000 0.358 379 F C 0.548 176.120 175.800 -0.379 0.000 1.115 379 F CA -0.561 57.266 58.000 -0.288 0.000 1.160 379 F CB 0.359 39.268 39.000 -0.152 0.000 1.123 379 F HN 0.501 nan 8.300 nan 0.000 0.508 380 D N 3.807 124.191 120.400 -0.027 0.000 2.520 380 D HA -0.039 4.709 4.640 0.180 0.000 0.243 380 D C 0.542 176.878 176.300 0.059 0.000 1.160 380 D CA 1.023 55.046 54.000 0.039 0.000 0.877 380 D CB 0.060 40.919 40.800 0.098 0.000 1.150 380 D HN 0.507 nan 8.370 nan 0.000 0.494 381 N N 0.425 119.147 118.700 0.038 0.000 2.925 381 N HA -0.165 4.683 4.740 0.180 0.000 0.244 381 N C -1.028 174.362 175.510 -0.200 0.000 1.000 381 N CA 0.685 53.665 53.050 -0.116 0.000 0.895 381 N CB -0.944 37.338 38.487 -0.342 0.000 1.119 381 N HN 0.500 nan 8.380 nan 0.000 0.569 382 W N 0.803 122.151 121.300 0.080 0.000 2.706 382 W HA 0.379 5.147 4.660 0.179 0.000 0.346 382 W C 0.610 177.291 176.519 0.271 0.000 1.071 382 W CA -0.593 56.830 57.345 0.130 0.000 1.206 382 W CB 0.841 30.346 29.460 0.074 0.000 1.413 382 W HN -0.176 nan 8.180 nan 0.000 0.542 383 D N 1.474 122.189 120.400 0.525 0.000 2.563 383 D HA -0.164 4.584 4.640 0.180 0.000 0.229 383 D C 1.387 177.967 176.300 0.466 0.000 1.159 383 D CA 1.000 55.252 54.000 0.420 0.000 0.869 383 D CB 0.678 41.705 40.800 0.379 0.000 1.203 383 D HN 0.332 nan 8.370 nan 0.000 0.478 384 D N 1.267 121.870 120.400 0.339 0.000 2.350 384 D HA -0.136 4.612 4.640 0.180 0.000 0.216 384 D C 1.177 177.624 176.300 0.246 0.000 0.968 384 D CA 0.729 54.910 54.000 0.301 0.000 0.894 384 D CB -0.202 40.703 40.800 0.174 0.000 0.909 384 D HN 0.269 nan 8.370 nan 0.000 0.520 385 T N -0.259 114.413 114.554 0.197 0.000 2.802 385 T HA -0.208 4.250 4.350 0.180 0.000 0.269 385 T C 0.744 175.310 174.700 -0.223 0.000 1.062 385 T CA 1.192 63.255 62.100 -0.062 0.000 1.133 385 T CB -0.368 68.407 68.868 -0.155 0.000 0.852 385 T HN 0.341 nan 8.240 nan 0.000 0.485 386 Y N 0.530 120.908 120.300 0.129 0.000 2.458 386 Y HA 0.259 4.917 4.550 0.181 0.000 0.256 386 Y C 0.742 176.831 175.900 0.315 0.000 1.159 386 Y CA -0.951 57.211 58.100 0.104 0.000 1.261 386 Y CB 0.198 38.585 38.460 -0.122 0.000 1.119 386 Y HN 0.081 nan 8.280 nan 0.000 0.524 387 D N 0.249 120.861 120.400 0.354 0.000 2.357 387 D HA 0.158 4.906 4.640 0.180 0.000 0.242 387 D C -0.534 175.882 176.300 0.193 0.000 1.153 387 D CA 0.535 54.655 54.000 0.200 0.000 0.918 387 D CB 0.545 41.387 40.800 0.070 0.000 1.181 387 D HN 0.228 nan 8.370 nan 0.000 0.435 388 Y N -2.716 117.577 120.300 -0.011 0.000 2.592 388 Y HA 0.519 5.176 4.550 0.178 0.000 0.334 388 Y C -1.546 174.256 175.900 -0.163 0.000 1.136 388 Y CA -1.630 56.449 58.100 -0.036 0.000 1.042 388 Y CB 0.314 38.792 38.460 0.030 0.000 1.325 388 Y HN 0.256 nan 8.280 nan 0.000 0.457 389 W N 2.353 123.722 121.300 0.115 0.000 2.316 389 W HA 0.593 5.367 4.660 0.189 0.000 0.321 389 W C -0.023 176.455 176.519 -0.068 0.000 1.203 389 W CA 0.293 57.615 57.345 -0.038 0.000 1.214 389 W CB 1.491 30.929 29.460 -0.037 0.000 1.169 389 W HN 1.030 nan 8.180 nan 0.000 0.561 390 C N 0.454 119.660 119.300 -0.157 0.000 3.276 390 C HA 0.760 5.328 4.460 0.180 0.000 0.370 390 C C -0.845 173.687 174.990 -0.762 0.000 1.624 390 C CA -0.940 57.904 59.018 -0.291 0.000 1.179 390 C CB 1.214 28.881 27.740 -0.121 0.000 1.909 390 C HN 0.675 nan 8.230 nan 0.000 0.434 391 D N -0.906 119.168 120.400 -0.544 0.000 2.533 391 D HA 0.668 5.415 4.640 0.180 0.000 0.247 391 D C -2.358 173.775 176.300 -0.279 0.000 1.056 391 D CA -1.708 52.028 54.000 -0.440 0.000 1.054 391 D CB 0.540 41.245 40.800 -0.157 0.000 1.400 391 D HN 0.290 nan 8.370 nan 0.000 0.533 392 P HA -0.082 nan 4.420 nan 0.000 0.222 392 P C 0.990 178.304 177.300 0.023 0.000 1.147 392 P CA 1.170 64.197 63.100 -0.122 0.000 0.790 392 P CB -0.099 31.637 31.700 0.060 0.000 0.780 393 S N -2.133 113.572 115.700 0.009 0.000 2.603 393 S HA 0.058 4.635 4.470 0.180 0.000 0.220 393 S C 1.028 175.595 174.600 -0.055 0.000 0.967 393 S CA -0.331 57.878 58.200 0.015 0.000 0.920 393 S CB -1.041 62.173 63.200 0.024 0.000 0.773 393 S HN 0.029 nan 8.310 nan 0.000 0.529 394 S N 3.824 119.479 115.700 -0.074 0.000 2.575 394 S HA 0.134 4.711 4.470 0.180 0.000 0.295 394 S C -1.042 173.403 174.600 -0.258 0.000 1.267 394 S CA -0.942 57.177 58.200 -0.135 0.000 1.074 394 S CB 0.697 63.877 63.200 -0.035 0.000 0.829 394 S HN 0.361 nan 8.310 nan 0.000 0.497 395 P HA 0.006 nan 4.420 nan 0.000 0.245 395 P C 0.162 177.036 177.300 -0.710 0.000 1.212 395 P CA 0.773 63.451 63.100 -0.703 0.000 0.774 395 P CB -0.135 30.866 31.700 -1.164 0.000 0.999 396 Y N 0.601 120.784 120.300 -0.195 0.000 2.466 396 Y HA 0.211 4.868 4.550 0.179 0.000 0.272 396 Y C 1.629 177.406 175.900 -0.204 0.000 1.169 396 Y CA -0.637 57.378 58.100 -0.142 0.000 1.285 396 Y CB -0.061 38.378 38.460 -0.035 0.000 1.078 396 Y HN -0.047 nan 8.280 nan 0.000 0.523 397 I N -2.744 117.685 120.570 -0.235 0.000 2.797 397 I HA 0.607 4.885 4.170 0.180 0.000 0.307 397 I C -0.693 175.041 176.117 -0.639 0.000 1.033 397 I CA -0.934 60.254 61.300 -0.185 0.000 1.071 397 I CB 2.094 40.258 38.000 0.274 0.000 1.255 397 I HN -0.149 nan 8.210 nan 0.000 0.445 398 H N 1.468 120.444 119.070 -0.156 0.000 3.012 398 H HA 0.462 5.126 4.556 0.180 0.000 0.367 398 H C -2.791 171.988 175.328 -0.915 0.000 1.211 398 H CA -1.514 54.100 56.048 -0.724 0.000 1.139 398 H CB 2.346 31.555 29.762 -0.921 0.000 1.838 398 H HN 0.438 nan 8.280 nan 0.000 0.550 399 P HA 0.004 nan 4.420 nan 0.000 0.272 399 P C 0.237 177.361 177.300 -0.294 0.000 1.230 399 P CA -0.389 62.214 63.100 -0.829 0.000 0.788 399 P CB 0.961 32.267 31.700 -0.657 0.000 0.949 400 V N 1.517 121.223 119.914 -0.348 0.000 2.617 400 V HA 0.208 4.435 4.120 0.180 0.000 0.304 400 V C 1.806 177.761 176.094 -0.233 0.000 1.040 400 V CA 2.313 64.283 62.300 -0.550 0.000 1.149 400 V CB -0.500 30.712 31.823 -1.018 0.000 0.914 400 V HN 1.086 nan 8.190 nan 0.000 0.487 401 G N 4.398 113.192 108.800 -0.011 0.000 2.213 401 G HA2 -0.336 3.732 3.960 0.180 0.000 0.236 401 G HA3 -0.336 3.732 3.960 0.180 0.000 0.236 401 G C 0.625 175.613 174.900 0.147 0.000 0.991 401 G CA 0.663 45.836 45.100 0.121 0.000 0.629 401 G HN 0.916 nan 8.290 nan 0.000 0.517 402 W N 0.764 122.043 121.300 -0.035 0.000 2.342 402 W HA -0.081 4.687 4.660 0.181 0.000 0.297 402 W C 2.518 178.995 176.519 -0.069 0.000 1.213 402 W CA 2.515 59.805 57.345 -0.092 0.000 1.251 402 W CB -0.553 28.805 29.460 -0.170 0.000 1.136 402 W HN 0.351 nan 8.180 nan 0.000 0.526 403 C N -0.001 119.429 119.300 0.216 0.000 2.436 403 C HA -0.209 4.358 4.460 0.180 0.000 0.277 403 C C 2.675 177.601 174.990 -0.107 0.000 1.241 403 C CA 1.682 60.726 59.018 0.044 0.000 1.721 403 C CB -1.281 26.594 27.740 0.225 0.000 2.043 403 C HN 0.437 nan 8.230 nan 0.000 0.472 404 Q N 0.299 120.105 119.800 0.009 0.000 2.112 404 Q HA -0.265 4.183 4.340 0.180 0.000 0.206 404 Q C 2.182 178.127 176.000 -0.092 0.000 0.987 404 Q CA 1.808 57.606 55.803 -0.009 0.000 0.858 404 Q CB -0.216 28.561 28.738 0.065 0.000 0.905 404 Q HN 0.625 nan 8.270 nan 0.000 0.420 405 K N -0.162 120.151 120.400 -0.145 0.000 2.432 405 K HA -0.135 4.293 4.320 0.180 0.000 0.196 405 K C 1.660 178.075 176.600 -0.309 0.000 1.038 405 K CA 0.666 56.840 56.287 -0.188 0.000 0.986 405 K CB 0.331 32.734 32.500 -0.161 0.000 0.782 405 K HN -0.018 nan 8.250 nan 0.000 0.485 406 Q N -1.045 118.479 119.800 -0.461 0.000 2.350 406 Q HA 0.138 4.586 4.340 0.180 0.000 0.225 406 Q C 0.814 176.609 176.000 -0.341 0.000 0.878 406 Q CA 1.054 56.521 55.803 -0.561 0.000 0.935 406 Q CB 0.992 29.049 28.738 -1.135 0.000 1.099 406 Q HN 0.401 nan 8.270 nan 0.000 0.527 407 G N 0.087 108.741 108.800 -0.244 0.000 2.234 407 G HA2 -0.259 3.809 3.960 0.180 0.000 0.235 407 G HA3 -0.259 3.809 3.960 0.180 0.000 0.235 407 G C 0.200 175.034 174.900 -0.110 0.000 0.997 407 G CA 0.272 45.283 45.100 -0.147 0.000 0.623 407 G HN 0.237 nan 8.290 nan 0.000 0.514 408 K N 2.193 122.513 120.400 -0.134 0.000 2.118 408 K HA 0.608 5.036 4.320 0.180 0.000 0.264 408 K C -1.984 174.613 176.600 -0.005 0.000 1.000 408 K CA -1.953 54.305 56.287 -0.048 0.000 0.929 408 K CB 0.961 33.458 32.500 -0.005 0.000 1.021 408 K HN 0.166 nan 8.250 nan 0.000 0.463 409 P HA 0.141 nan 4.420 nan 0.000 0.278 409 P C -0.910 176.410 177.300 0.034 0.000 1.238 409 P CA -0.360 62.750 63.100 0.017 0.000 0.794 409 P CB 0.753 32.455 31.700 0.003 0.000 0.955 410 L N 2.161 123.396 121.223 0.020 0.000 2.295 410 L HA 0.321 4.769 4.340 0.180 0.000 0.285 410 L C -0.068 176.738 176.870 -0.106 0.000 1.035 410 L CA -0.430 54.407 54.840 -0.006 0.000 0.806 410 L CB 1.329 43.393 42.059 0.009 0.000 1.214 410 L HN 0.315 nan 8.230 nan 0.000 0.426 411 T N 6.614 121.097 114.554 -0.118 0.000 2.737 411 T HA 0.300 4.758 4.350 0.180 0.000 0.296 411 T C -2.318 172.209 174.700 -0.290 0.000 0.922 411 T CA -0.868 61.144 62.100 -0.146 0.000 1.079 411 T CB 0.775 69.578 68.868 -0.108 0.000 0.892 411 T HN 0.449 nan 8.240 nan 0.000 0.514 412 P HA 0.296 nan 4.420 nan 0.000 0.274 412 P C -2.717 174.343 177.300 -0.401 0.000 1.256 412 P CA -2.010 60.589 63.100 -0.836 0.000 0.795 412 P CB -0.518 30.650 31.700 -0.887 0.000 1.038 413 P HA -0.054 nan 4.420 nan 0.000 0.264 413 P C 0.038 177.024 177.300 -0.524 0.000 1.173 413 P CA 0.571 63.444 63.100 -0.379 0.000 0.761 413 P CB 0.033 31.515 31.700 -0.363 0.000 0.794 414 Q N 3.296 122.358 119.800 -1.230 0.000 2.283 414 Q HA -0.069 4.379 4.340 0.180 0.000 0.301 414 Q C 0.205 175.935 176.000 -0.450 0.000 1.063 414 Q CA 1.167 56.301 55.803 -1.114 0.000 0.952 414 Q CB -0.777 26.950 28.738 -1.685 0.000 1.166 414 Q HN 0.441 nan 8.270 nan 0.000 0.381 415 D N 2.053 122.303 120.400 -0.250 0.000 2.772 415 D HA -0.304 4.444 4.640 0.180 0.000 0.233 415 D C -0.783 175.500 176.300 -0.028 0.000 1.143 415 D CA 0.567 54.496 54.000 -0.117 0.000 0.700 415 D CB -1.927 38.802 40.800 -0.119 0.000 1.076 415 D HN 0.563 nan 8.370 nan 0.000 0.430 416 Y N 1.653 121.868 120.300 -0.140 0.000 2.336 416 Y HA 0.299 4.957 4.550 0.180 0.000 0.331 416 Y C -1.594 174.290 175.900 -0.026 0.000 1.211 416 Y CA -1.747 56.315 58.100 -0.064 0.000 1.346 416 Y CB 0.673 39.092 38.460 -0.068 0.000 1.271 416 Y HN -0.130 nan 8.280 nan 0.000 0.538 417 P HA 0.086 nan 4.420 nan 0.000 0.275 417 P C -1.260 175.874 177.300 -0.278 0.000 1.276 417 P CA 0.172 63.060 63.100 -0.353 0.000 0.782 417 P CB 0.549 32.007 31.700 -0.404 0.000 0.851 418 D N 3.151 123.507 120.400 -0.074 0.000 2.942 418 D HA -0.077 4.670 4.640 0.180 0.000 0.251 418 D C -1.349 175.021 176.300 0.117 0.000 1.054 418 D CA -0.044 53.960 54.000 0.007 0.000 0.826 418 D CB -0.884 39.904 40.800 -0.019 0.000 1.044 418 D HN 0.305 nan 8.370 nan 0.000 0.429 419 P HA -0.161 nan 4.420 nan 0.000 0.215 419 P C 1.076 178.458 177.300 0.135 0.000 1.157 419 P CA 1.272 64.467 63.100 0.157 0.000 0.863 419 P CB 0.280 32.022 31.700 0.069 0.000 0.787 420 D N -0.534 119.916 120.400 0.084 0.000 2.182 420 D HA -0.153 4.594 4.640 0.180 0.000 0.201 420 D C 1.334 177.690 176.300 0.094 0.000 0.986 420 D CA 0.984 55.026 54.000 0.070 0.000 0.847 420 D CB -1.019 39.806 40.800 0.041 0.000 0.942 420 D HN 0.167 nan 8.370 nan 0.000 0.467 421 N N -0.304 118.458 118.700 0.104 0.000 2.652 421 N HA 0.012 4.860 4.740 0.180 0.000 0.259 421 N C -1.079 174.503 175.510 0.120 0.000 1.240 421 N CA -0.268 52.835 53.050 0.089 0.000 0.951 421 N CB -0.398 38.124 38.487 0.058 0.000 1.281 421 N HN -0.025 nan 8.380 nan 0.000 0.507 422 F N 0.866 120.825 119.950 0.014 0.000 2.424 422 F HA 0.352 4.987 4.527 0.180 0.000 0.356 422 F C -0.243 175.522 175.800 -0.058 0.000 1.110 422 F CA -1.130 56.847 58.000 -0.038 0.000 1.161 422 F CB 0.391 39.269 39.000 -0.204 0.000 1.115 422 F HN 0.085 nan 8.300 nan 0.000 0.507 423 C N 7.851 126.634 119.300 -0.861 0.000 2.322 423 C HA 0.277 4.845 4.460 0.180 0.000 0.324 423 C C 1.144 175.735 174.990 -0.665 0.000 1.249 423 C CA -0.978 57.728 59.018 -0.519 0.000 1.453 423 C CB -0.829 26.789 27.740 -0.204 0.000 2.145 423 C HN 1.151 nan 8.230 nan 0.000 0.466 424 W N 2.235 123.296 121.300 -0.398 0.000 2.353 424 W HA -0.090 4.677 4.660 0.179 0.000 0.319 424 W C 2.257 178.765 176.519 -0.018 0.000 1.207 424 W CA 1.771 59.052 57.345 -0.108 0.000 1.291 424 W CB 0.050 29.552 29.460 0.069 0.000 1.159 424 W HN 0.849 nan 8.180 nan 0.000 0.478 425 E N 0.277 120.623 120.200 0.242 0.000 2.209 425 E HA -0.233 4.225 4.350 0.180 0.000 0.196 425 E C 1.899 178.559 176.600 0.099 0.000 0.993 425 E CA 1.179 57.659 56.400 0.133 0.000 0.819 425 E CB 0.073 29.819 29.700 0.076 0.000 0.745 425 E HN 0.013 nan 8.360 nan 0.000 0.477 426 K N -0.638 119.810 120.400 0.079 0.000 2.284 426 K HA -0.063 4.364 4.320 0.180 0.000 0.198 426 K C 1.767 178.429 176.600 0.102 0.000 1.048 426 K CA 0.391 56.715 56.287 0.061 0.000 0.987 426 K CB -0.352 32.165 32.500 0.028 0.000 0.800 426 K HN 0.230 nan 8.250 nan 0.000 0.486 427 Y N 2.477 122.763 120.300 -0.024 0.000 2.128 427 Y HA -0.175 4.483 4.550 0.179 0.000 0.284 427 Y C 1.982 177.968 175.900 0.144 0.000 1.154 427 Y CA 1.300 59.425 58.100 0.042 0.000 1.149 427 Y CB -0.444 37.994 38.460 -0.037 0.000 0.976 427 Y HN -0.123 nan 8.280 nan 0.000 0.505 428 L N -0.005 121.324 121.223 0.177 0.000 1.970 428 L HA -0.284 4.164 4.340 0.180 0.000 0.212 428 L C 2.579 179.443 176.870 -0.011 0.000 1.071 428 L CA 2.216 57.103 54.840 0.078 0.000 0.751 428 L CB -0.762 41.380 42.059 0.138 0.000 0.889 428 L HN 0.286 nan 8.230 nan 0.000 0.432 429 E N 0.135 120.343 120.200 0.013 0.000 2.118 429 E HA -0.310 4.148 4.350 0.180 0.000 0.195 429 E C 1.999 178.587 176.600 -0.020 0.000 0.992 429 E CA 1.688 58.087 56.400 -0.001 0.000 0.804 429 E CB 0.104 29.812 29.700 0.013 0.000 0.741 429 E HN 0.444 nan 8.360 nan 0.000 0.458 430 E N -0.299 119.884 120.200 -0.028 0.000 2.208 430 E HA -0.115 4.343 4.350 0.180 0.000 0.193 430 E C 1.543 178.092 176.600 -0.084 0.000 0.988 430 E CA 1.762 58.141 56.400 -0.036 0.000 0.828 430 E CB -0.021 29.682 29.700 0.005 0.000 0.763 430 E HN 0.259 nan 8.360 nan 0.000 0.478 431 T N -3.337 111.118 114.554 -0.164 0.000 3.105 431 T HA 0.318 4.775 4.350 0.180 0.000 0.253 431 T C 1.375 176.021 174.700 -0.090 0.000 1.047 431 T CA 0.072 62.069 62.100 -0.173 0.000 0.944 431 T CB 0.329 68.983 68.868 -0.356 0.000 1.016 431 T HN 0.331 nan 8.240 nan 0.000 0.544 432 G N 1.239 110.001 108.800 -0.063 0.000 2.258 432 G HA2 -0.020 4.048 3.960 0.180 0.000 0.274 432 G HA3 -0.020 4.048 3.960 0.180 0.000 0.274 432 G C 0.201 175.080 174.900 -0.035 0.000 1.021 432 G CA 0.035 45.112 45.100 -0.037 0.000 0.798 432 G HN 1.180 nan 8.290 nan 0.000 0.507 433 A N -0.606 122.189 122.820 -0.042 0.000 2.311 433 A HA 0.945 5.372 4.320 0.180 0.000 0.334 433 A C 0.461 178.028 177.584 -0.029 0.000 1.139 433 A CA 0.502 52.521 52.037 -0.030 0.000 0.830 433 A CB 1.392 20.383 19.000 -0.016 0.000 1.234 433 A HN 1.838 nan 8.150 nan 0.000 0.483 434 S N 0.482 116.156 115.700 -0.044 0.000 2.549 434 S HA 0.752 5.330 4.470 0.180 0.000 0.297 434 S C 0.087 174.622 174.600 -0.108 0.000 1.115 434 S CA -0.077 58.083 58.200 -0.068 0.000 1.059 434 S CB 1.489 64.647 63.200 -0.069 0.000 1.046 434 S HN 1.802 nan 8.310 nan 0.000 0.506 435 A N 2.336 125.063 122.820 -0.155 0.000 2.371 435 A HA 0.540 4.968 4.320 0.180 0.000 0.257 435 A C 0.292 177.732 177.584 -0.241 0.000 1.089 435 A CA -0.687 51.206 52.037 -0.239 0.000 0.794 435 A CB -0.103 18.694 19.000 -0.337 0.000 1.029 435 A HN 1.046 nan 8.150 nan 0.000 0.488 436 V N 4.595 124.341 119.914 -0.280 0.000 2.584 436 V HA 0.058 4.286 4.120 0.180 0.000 0.303 436 V C -1.602 174.275 176.094 -0.362 0.000 1.035 436 V CA -0.403 61.629 62.300 -0.447 0.000 1.172 436 V CB -0.135 31.307 31.823 -0.635 0.000 0.896 436 V HN 0.849 nan 8.190 nan 0.000 0.486 437 P HA 0.108 nan 4.420 nan 0.000 0.271 437 P C 1.022 178.063 177.300 -0.431 0.000 1.216 437 P CA -0.093 62.703 63.100 -0.506 0.000 0.776 437 P CB 0.742 31.984 31.700 -0.763 0.000 0.881 438 T N -1.092 113.386 114.554 -0.127 0.000 2.881 438 T HA -0.157 4.301 4.350 0.180 0.000 0.270 438 T C 1.619 176.417 174.700 0.164 0.000 1.068 438 T CA 0.731 62.875 62.100 0.073 0.000 1.131 438 T CB -1.003 67.897 68.868 0.053 0.000 0.871 438 T HN 0.640 nan 8.240 nan 0.000 0.479 439 W N 1.906 123.271 121.300 0.108 0.000 2.421 439 W HA 0.237 5.004 4.660 0.179 0.000 0.270 439 W C 1.995 178.565 176.519 0.085 0.000 1.233 439 W CA 0.256 57.653 57.345 0.087 0.000 1.226 439 W CB -0.868 28.617 29.460 0.041 0.000 1.121 439 W HN 0.384 nan 8.180 nan 0.000 0.579 440 A N 1.184 123.731 122.820 -0.454 0.000 1.969 440 A HA -0.017 4.411 4.320 0.180 0.000 0.218 440 A C 0.589 178.114 177.584 -0.098 0.000 1.169 440 A CA 0.446 52.173 52.037 -0.517 0.000 0.635 440 A CB -1.232 17.016 19.000 -1.253 0.000 0.810 440 A HN 0.198 nan 8.150 nan 0.000 0.445 441 F N 1.863 121.821 119.950 0.014 0.000 2.438 441 F HA 0.241 4.876 4.527 0.180 0.000 0.360 441 F C 0.683 176.566 175.800 0.140 0.000 1.118 441 F CA -0.249 57.839 58.000 0.146 0.000 1.164 441 F CB 0.712 39.758 39.000 0.076 0.000 1.131 441 F HN -0.030 nan 8.300 nan 0.000 0.527 442 K N 2.436 122.992 120.400 0.261 0.000 2.090 442 K HA 0.522 4.950 4.320 0.180 0.000 0.249 442 K C -0.602 176.092 176.600 0.157 0.000 0.995 442 K CA -0.825 55.579 56.287 0.195 0.000 0.914 442 K CB 1.924 34.518 32.500 0.157 0.000 1.057 442 K HN 0.211 nan 8.250 nan 0.000 0.462 443 V N 2.332 122.325 119.914 0.132 0.000 2.318 443 V HA 0.208 4.436 4.120 0.180 0.000 0.271 443 V C 0.572 176.720 176.094 0.091 0.000 1.030 443 V CA -0.680 61.687 62.300 0.112 0.000 0.844 443 V CB 0.654 32.547 31.823 0.117 0.000 1.015 443 V HN 0.556 nan 8.190 nan 0.000 0.460 444 R N 7.718 128.254 120.500 0.060 0.000 2.347 444 R HA 0.319 4.767 4.340 0.180 0.000 0.304 444 R C -2.220 174.172 176.300 0.152 0.000 1.072 444 R CA -1.202 54.940 56.100 0.070 0.000 0.980 444 R CB 0.971 31.262 30.300 -0.014 0.000 0.986 444 R HN 0.472 nan 8.270 nan 0.000 0.448 445 P HA 0.186 nan 4.420 nan 0.000 0.274 445 P C -2.626 174.757 177.300 0.139 0.000 1.231 445 P CA -1.433 61.740 63.100 0.121 0.000 0.790 445 P CB 0.451 32.194 31.700 0.071 0.000 0.951 446 P HA -0.005 nan 4.420 nan 0.000 0.267 446 P C 0.085 177.323 177.300 -0.104 0.000 1.200 446 P CA 0.389 63.349 63.100 -0.232 0.000 0.772 446 P CB -0.025 31.457 31.700 -0.363 0.000 0.855 447 H N -0.869 118.209 119.070 0.013 0.000 2.730 447 H HA 0.248 4.912 4.556 0.180 0.000 0.376 447 H C 0.297 175.634 175.328 0.016 0.000 1.299 447 H CA -0.327 55.760 56.048 0.064 0.000 1.447 447 H CB -0.115 29.772 29.762 0.208 0.000 1.493 447 H HN 0.185 nan 8.280 nan 0.000 0.619 448 S N 0.473 116.275 115.700 0.171 0.000 2.663 448 S HA 0.185 4.763 4.470 0.180 0.000 0.243 448 S C -0.610 173.998 174.600 0.014 0.000 1.009 448 S CA -0.550 57.662 58.200 0.020 0.000 0.988 448 S CB -0.378 62.771 63.200 -0.084 0.000 0.896 448 S HN 0.396 nan 8.310 nan 0.000 0.502 449 F N 2.091 122.187 119.950 0.244 0.000 2.518 449 F HA 0.282 4.916 4.527 0.178 0.000 0.359 449 F C 0.430 176.285 175.800 0.091 0.000 1.118 449 F CA -0.011 58.020 58.000 0.051 0.000 1.287 449 F CB 0.337 39.240 39.000 -0.163 0.000 1.132 449 F HN 0.011 nan 8.300 nan 0.000 0.587 450 L N 2.997 124.337 121.223 0.195 0.000 2.354 450 L HA 0.471 4.919 4.340 0.180 0.000 0.269 450 L C -0.609 176.326 176.870 0.109 0.000 1.005 450 L CA -1.408 53.508 54.840 0.126 0.000 0.819 450 L CB 1.831 43.929 42.059 0.064 0.000 1.311 450 L HN 0.184 nan 8.230 nan 0.000 0.423 451 V N 2.790 122.749 119.914 0.076 0.000 2.720 451 V HA 0.002 4.230 4.120 0.180 0.000 0.307 451 V C 0.235 176.360 176.094 0.052 0.000 1.071 451 V CA 0.597 62.924 62.300 0.046 0.000 1.199 451 V CB -0.170 31.668 31.823 0.025 0.000 0.900 451 V HN 1.045 nan 8.190 nan 0.000 0.494 455 L N -2.132 119.301 121.223 0.351 0.000 2.816 455 L HA 0.624 5.071 4.340 0.180 0.000 0.262 455 L C -1.526 175.585 176.870 0.402 0.000 1.106 455 L CA -0.678 54.329 54.840 0.277 0.000 0.973 455 L CB 0.822 43.094 42.059 0.355 0.000 1.570 455 L HN 0.637 nan 8.230 nan 0.000 0.379 456 E N 0.012 120.386 120.200 0.290 0.000 2.199 456 E HA 0.852 5.310 4.350 0.180 0.000 0.269 456 E C -1.241 175.460 176.600 0.167 0.000 0.899 456 E CA -0.861 55.713 56.400 0.289 0.000 0.772 456 E CB 2.167 32.048 29.700 0.301 0.000 1.155 456 E HN 0.957 nan 8.360 nan 0.000 0.408 457 A N 1.655 124.592 122.820 0.196 0.000 2.488 457 A HA 0.498 4.925 4.320 0.180 0.000 0.298 457 A C -0.414 177.282 177.584 0.186 0.000 1.044 457 A CA -0.886 51.256 52.037 0.175 0.000 0.693 457 A CB 1.058 20.183 19.000 0.208 0.000 1.272 457 A HN 0.488 nan 8.150 nan 0.000 0.402 458 V N 0.055 120.014 119.914 0.075 0.000 2.763 458 V HA 0.364 4.592 4.120 0.180 0.000 0.306 458 V C 0.008 176.118 176.094 0.028 0.000 1.059 458 V CA -0.114 62.172 62.300 -0.022 0.000 1.138 458 V CB 0.918 32.711 31.823 -0.050 0.000 0.940 458 V HN 0.790 nan 8.190 nan 0.000 0.489 459 D N 3.508 123.798 120.400 -0.183 0.000 2.347 459 D HA 0.270 5.018 4.640 0.180 0.000 0.235 459 D C 1.158 177.295 176.300 -0.270 0.000 1.149 459 D CA -0.238 53.585 54.000 -0.296 0.000 0.850 459 D CB 1.222 41.627 40.800 -0.660 0.000 1.061 459 D HN 0.635 nan 8.370 nan 0.000 0.487 460 R N 2.624 122.935 120.500 -0.315 0.000 2.152 460 R HA -0.049 4.399 4.340 0.180 0.000 0.232 460 R C 1.846 178.012 176.300 -0.223 0.000 1.117 460 R CA 0.842 56.766 56.100 -0.293 0.000 0.981 460 R CB 0.258 30.300 30.300 -0.429 0.000 0.870 460 R HN 0.402 nan 8.270 nan 0.000 0.451 461 R N 0.064 120.410 120.500 -0.257 0.000 2.115 461 R HA -0.043 4.405 4.340 0.180 0.000 0.230 461 R C 0.774 176.965 176.300 -0.182 0.000 1.111 461 R CA 0.982 56.952 56.100 -0.215 0.000 0.976 461 R CB -0.146 29.980 30.300 -0.290 0.000 0.870 461 R HN 0.208 nan 8.270 nan 0.000 0.445 462 N N -0.382 118.189 118.700 -0.215 0.000 2.732 462 N HA 0.138 4.986 4.740 0.180 0.000 0.247 462 N C -2.501 172.895 175.510 -0.191 0.000 1.305 462 N CA -1.317 51.635 53.050 -0.162 0.000 0.762 462 N CB 1.521 39.902 38.487 -0.176 0.000 1.361 462 N HN -0.248 nan 8.380 nan 0.000 0.545 463 P HA -0.047 nan 4.420 nan 0.000 0.228 463 P C 1.077 178.081 177.300 -0.493 0.000 1.151 463 P CA 0.625 63.610 63.100 -0.193 0.000 0.770 463 P CB 0.227 31.931 31.700 0.007 0.000 0.786 464 A N -0.896 121.608 122.820 -0.527 0.000 2.076 464 A HA -0.101 4.327 4.320 0.180 0.000 0.220 464 A C 1.049 178.373 177.584 -0.433 0.000 1.160 464 A CA 1.018 52.600 52.037 -0.759 0.000 0.653 464 A CB -1.041 17.794 19.000 -0.275 0.000 0.801 464 A HN 0.178 nan 8.150 nan 0.000 0.455 465 L N -0.011 121.028 121.223 -0.306 0.000 2.322 465 L HA 0.549 4.997 4.340 0.180 0.000 0.279 465 L C -0.546 176.172 176.870 -0.255 0.000 1.036 465 L CA -0.412 54.288 54.840 -0.233 0.000 0.807 465 L CB 1.467 43.353 42.059 -0.288 0.000 1.226 465 L HN 0.123 nan 8.230 nan 0.000 0.433 466 I N 2.467 122.913 120.570 -0.207 0.000 2.569 466 I HA 0.519 4.797 4.170 0.180 0.000 0.296 466 I C -0.325 175.678 176.117 -0.191 0.000 1.028 466 I CA -0.637 60.544 61.300 -0.198 0.000 1.082 466 I CB 2.136 40.010 38.000 -0.212 0.000 1.264 466 I HN 0.592 nan 8.210 nan 0.000 0.429 467 R N 3.447 123.850 120.500 -0.163 0.000 2.795 467 R HA 0.581 5.029 4.340 0.180 0.000 0.275 467 R C -1.240 175.085 176.300 0.042 0.000 0.981 467 R CA -1.068 54.918 56.100 -0.190 0.000 0.917 467 R CB 2.514 32.500 30.300 -0.523 0.000 1.202 467 R HN 0.257 nan 8.270 nan 0.000 0.469 468 V N 1.938 121.823 119.914 -0.049 0.000 2.617 468 V HA 0.229 4.457 4.120 0.180 0.000 0.304 468 V C 0.302 176.560 176.094 0.273 0.000 1.040 468 V CA 0.694 63.041 62.300 0.078 0.000 1.149 468 V CB 0.746 32.391 31.823 -0.297 0.000 0.914 468 V HN 0.921 nan 8.190 nan 0.000 0.487 469 A N 4.592 127.641 122.820 0.382 0.000 2.566 469 A HA 0.900 5.328 4.320 0.180 0.000 0.292 469 A C -0.565 177.183 177.584 0.273 0.000 1.112 469 A CA -0.578 51.626 52.037 0.279 0.000 0.707 469 A CB 2.146 21.243 19.000 0.161 0.000 1.302 469 A HN 0.666 nan 8.150 nan 0.000 0.409 470 S N -0.699 115.096 115.700 0.158 0.000 2.570 470 S HA 0.559 5.136 4.470 0.180 0.000 0.286 470 S C -0.789 173.823 174.600 0.020 0.000 1.099 470 S CA -0.501 57.798 58.200 0.165 0.000 0.913 470 S CB 1.783 65.135 63.200 0.255 0.000 1.085 470 S HN 0.758 nan 8.310 nan 0.000 0.480 471 V N 2.912 122.834 119.914 0.013 0.000 2.405 471 V HA 0.166 4.394 4.120 0.180 0.000 0.264 471 V C 1.175 177.231 176.094 -0.063 0.000 1.048 471 V CA 0.194 62.446 62.300 -0.080 0.000 0.966 471 V CB 0.743 32.552 31.823 -0.023 0.000 1.015 471 V HN 0.980 nan 8.190 nan 0.000 0.477 472 E N 3.436 123.546 120.200 -0.150 0.000 2.216 472 E HA 0.064 4.521 4.350 0.180 0.000 0.192 472 E C 0.367 176.871 176.600 -0.161 0.000 0.973 472 E CA 0.668 56.986 56.400 -0.136 0.000 0.851 472 E CB 0.404 30.007 29.700 -0.162 0.000 0.804 472 E HN 0.798 nan 8.360 nan 0.000 0.477 473 D N -1.354 118.901 120.400 -0.242 0.000 2.639 473 D HA 0.325 5.072 4.640 0.180 0.000 0.271 473 D C -1.680 174.597 176.300 -0.038 0.000 1.254 473 D CA -0.324 53.602 54.000 -0.124 0.000 0.810 473 D CB 2.044 42.774 40.800 -0.116 0.000 1.351 473 D HN -0.055 nan 8.370 nan 0.000 0.427 474 V N -1.533 118.508 119.914 0.210 0.000 2.841 474 V HA 0.835 5.063 4.120 0.180 0.000 0.310 474 V C -0.580 175.730 176.094 0.360 0.000 1.090 474 V CA -0.600 61.904 62.300 0.339 0.000 0.930 474 V CB 1.834 33.827 31.823 0.283 0.000 1.014 474 V HN 0.583 nan 8.190 nan 0.000 0.425 475 E N 1.803 122.210 120.200 0.346 0.000 2.450 475 E HA 0.434 4.892 4.350 0.180 0.000 0.248 475 E C -0.357 176.218 176.600 -0.042 0.000 0.930 475 E CA -0.762 55.689 56.400 0.086 0.000 0.854 475 E CB 1.182 30.860 29.700 -0.036 0.000 1.355 475 E HN 0.698 nan 8.360 nan 0.000 0.402 476 D N 0.082 120.367 120.400 -0.191 0.000 2.123 476 D HA -0.125 4.623 4.640 0.180 0.000 0.196 476 D C 0.980 176.872 176.300 -0.679 0.000 0.992 476 D CA 1.480 55.174 54.000 -0.509 0.000 0.833 476 D CB 0.091 40.536 40.800 -0.592 0.000 0.954 476 D HN 0.355 nan 8.370 nan 0.000 0.455 477 H N -1.211 117.901 119.070 0.070 0.000 2.923 477 H HA 0.349 5.013 4.556 0.179 0.000 0.268 477 H C 0.124 175.615 175.328 0.271 0.000 1.148 477 H CA -0.073 56.091 56.048 0.193 0.000 1.146 477 H CB 1.318 31.084 29.762 0.007 0.000 1.607 477 H HN 0.009 nan 8.280 nan 0.000 0.566 478 R N 1.096 121.824 120.500 0.380 0.000 2.795 478 R HA 0.593 5.041 4.340 0.180 0.000 0.275 478 R C -0.410 176.110 176.300 0.367 0.000 0.981 478 R CA -0.860 55.426 56.100 0.310 0.000 0.917 478 R CB 2.940 33.422 30.300 0.304 0.000 1.202 478 R HN 0.049 nan 8.270 nan 0.000 0.469 479 I N -2.173 118.455 120.570 0.097 0.000 2.689 479 I HA 0.543 4.820 4.170 0.180 0.000 0.299 479 I C -0.843 175.042 176.117 -0.387 0.000 1.059 479 I CA -1.012 60.205 61.300 -0.138 0.000 1.055 479 I CB 2.352 40.044 38.000 -0.514 0.000 1.243 479 I HN 0.353 nan 8.210 nan 0.000 0.425 480 K N 5.648 125.546 120.400 -0.835 0.000 2.234 480 K HA 0.501 4.929 4.320 0.180 0.000 0.277 480 K C -0.979 175.137 176.600 -0.806 0.000 1.038 480 K CA -0.711 54.846 56.287 -1.218 0.000 0.888 480 K CB 1.045 32.490 32.500 -1.758 0.000 1.091 480 K HN 0.548 nan 8.250 nan 0.000 0.467 481 I N 3.901 123.893 120.570 -0.963 0.000 2.385 481 I HA 0.144 4.422 4.170 0.180 0.000 0.294 481 I C -0.173 175.550 176.117 -0.657 0.000 0.988 481 I CA -0.507 60.258 61.300 -0.891 0.000 1.265 481 I CB 1.093 38.246 38.000 -1.412 0.000 1.388 481 I HN 0.688 nan 8.210 nan 0.000 0.480 482 H N 6.062 124.844 119.070 -0.480 0.000 2.547 482 H HA 0.454 5.118 4.556 0.180 0.000 0.342 482 H C -1.431 173.773 175.328 -0.207 0.000 1.048 482 H CA -0.492 55.384 56.048 -0.287 0.000 1.204 482 H CB 1.082 30.798 29.762 -0.077 0.000 1.493 482 H HN 0.317 nan 8.280 nan 0.000 0.511 483 F N 3.635 123.237 119.950 -0.579 0.000 2.413 483 F HA 0.129 4.764 4.527 0.179 0.000 0.359 483 F C 0.285 175.797 175.800 -0.480 0.000 1.122 483 F CA -0.908 56.853 58.000 -0.399 0.000 1.160 483 F CB 0.481 39.263 39.000 -0.364 0.000 1.146 483 F HN 0.576 nan 8.300 nan 0.000 0.514 484 D N 2.537 122.976 120.400 0.064 0.000 2.531 484 D HA 0.258 5.006 4.640 0.180 0.000 0.239 484 D C 1.055 177.488 176.300 0.221 0.000 1.144 484 D CA 1.468 55.586 54.000 0.196 0.000 0.869 484 D CB 0.788 41.770 40.800 0.303 0.000 1.160 484 D HN 0.831 nan 8.370 nan 0.000 0.484 485 G N 0.981 109.892 108.800 0.186 0.000 2.175 485 G HA2 -0.251 3.817 3.960 0.180 0.000 0.244 485 G HA3 -0.251 3.817 3.960 0.180 0.000 0.244 485 G C -0.183 174.620 174.900 -0.163 0.000 0.982 485 G CA -0.335 44.768 45.100 0.006 0.000 0.641 485 G HN 0.415 nan 8.290 nan 0.000 0.527 486 W N 0.607 121.905 121.300 -0.003 0.000 2.578 486 W HA 0.762 5.530 4.660 0.181 0.000 0.364 486 W C 0.878 177.479 176.519 0.137 0.000 1.144 486 W CA -0.324 57.059 57.345 0.063 0.000 1.242 486 W CB 0.942 30.445 29.460 0.072 0.000 1.382 486 W HN 0.237 nan 8.180 nan 0.000 0.625 487 S N 0.631 116.617 115.700 0.478 0.000 2.568 487 S HA -0.057 4.521 4.470 0.180 0.000 0.282 487 S C 1.081 175.838 174.600 0.261 0.000 1.338 487 S CA -0.161 58.218 58.200 0.299 0.000 1.045 487 S CB 0.262 63.585 63.200 0.205 0.000 0.873 487 S HN 0.515 nan 8.310 nan 0.000 0.516 488 H N 3.441 122.662 119.070 0.251 0.000 2.545 488 H HA -0.005 4.659 4.556 0.180 0.000 0.282 488 H C 2.085 177.450 175.328 0.062 0.000 1.020 488 H CA 1.004 57.157 56.048 0.175 0.000 1.243 488 H CB -0.547 29.230 29.762 0.024 0.000 1.377 488 H HN 0.817 nan 8.280 nan 0.000 0.581 489 G N -0.173 108.646 108.800 0.031 0.000 2.470 489 G HA2 -0.243 3.824 3.960 0.180 0.000 0.220 489 G HA3 -0.243 3.824 3.960 0.180 0.000 0.220 489 G C 0.815 175.566 174.900 -0.248 0.000 1.121 489 G CA 0.368 45.364 45.100 -0.173 0.000 0.766 489 G HN 0.380 nan 8.290 nan 0.000 0.553 490 Y N 0.853 121.247 120.300 0.156 0.000 2.457 490 Y HA 0.233 4.892 4.550 0.181 0.000 0.263 490 Y C 0.378 176.373 175.900 0.160 0.000 1.164 490 Y CA -1.393 56.789 58.100 0.135 0.000 1.274 490 Y CB -0.004 38.540 38.460 0.139 0.000 1.097 490 Y HN 0.010 nan 8.280 nan 0.000 0.523 491 D N 1.405 121.937 120.400 0.219 0.000 2.488 491 D HA 0.171 4.919 4.640 0.180 0.000 0.238 491 D C -0.357 176.011 176.300 0.112 0.000 1.138 491 D CA 0.747 54.803 54.000 0.093 0.000 0.873 491 D CB 0.284 41.123 40.800 0.064 0.000 1.183 491 D HN 0.135 nan 8.370 nan 0.000 0.458 492 F N -0.986 118.808 119.950 -0.260 0.000 2.619 492 F HA 0.587 5.221 4.527 0.179 0.000 0.308 492 F C -1.321 174.307 175.800 -0.287 0.000 1.097 492 F CA -1.744 56.137 58.000 -0.198 0.000 0.953 492 F CB 0.482 39.409 39.000 -0.122 0.000 1.287 492 F HN 0.170 nan 8.300 nan 0.000 0.446 493 W N 3.675 124.947 121.300 -0.048 0.000 2.261 493 W HA 0.687 5.454 4.660 0.179 0.000 0.323 493 W C -0.408 176.056 176.519 -0.093 0.000 1.243 493 W CA -0.385 56.885 57.345 -0.126 0.000 1.210 493 W CB 1.322 30.757 29.460 -0.042 0.000 1.149 493 W HN 0.645 nan 8.180 nan 0.000 0.562 494 I N 2.477 123.099 120.570 0.088 0.000 2.827 494 I HA 0.146 4.424 4.170 0.180 0.000 0.298 494 I C -0.841 175.305 176.117 0.048 0.000 1.235 494 I CA -0.889 60.418 61.300 0.012 0.000 1.021 494 I CB 1.599 39.500 38.000 -0.165 0.000 1.259 494 I HN 0.193 nan 8.210 nan 0.000 0.427 495 D N 5.021 125.484 120.400 0.105 0.000 2.424 495 D HA 0.163 4.911 4.640 0.180 0.000 0.244 495 D C 0.862 177.189 176.300 0.045 0.000 1.134 495 D CA 0.337 54.422 54.000 0.140 0.000 0.881 495 D CB 1.959 42.876 40.800 0.196 0.000 1.191 495 D HN 0.672 nan 8.370 nan 0.000 0.445 496 A N 3.065 125.889 122.820 0.006 0.000 2.024 496 A HA -0.212 4.215 4.320 0.180 0.000 0.220 496 A C 1.308 178.877 177.584 -0.025 0.000 1.164 496 A CA 1.566 53.520 52.037 -0.138 0.000 0.643 496 A CB -0.142 18.809 19.000 -0.081 0.000 0.806 496 A HN 0.615 nan 8.150 nan 0.000 0.451 497 D N -1.824 118.613 120.400 0.061 0.000 2.342 497 D HA -0.017 4.730 4.640 0.180 0.000 0.221 497 D C 0.460 176.787 176.300 0.045 0.000 1.101 497 D CA -0.381 53.658 54.000 0.066 0.000 0.837 497 D CB -0.843 39.996 40.800 0.064 0.000 0.938 497 D HN 0.494 nan 8.370 nan 0.000 0.508 498 H N 1.724 120.774 119.070 -0.033 0.000 2.848 498 H HA 0.063 4.726 4.556 0.179 0.000 0.341 498 H C -1.546 173.728 175.328 -0.089 0.000 1.060 498 H CA -0.956 55.066 56.048 -0.044 0.000 1.444 498 H CB 1.721 31.456 29.762 -0.045 0.000 1.446 498 H HN -0.124 nan 8.280 nan 0.000 0.583 499 P HA -0.057 nan 4.420 nan 0.000 0.228 499 P C 0.189 177.418 177.300 -0.119 0.000 1.151 499 P CA 0.945 63.977 63.100 -0.114 0.000 0.770 499 P CB 0.394 32.019 31.700 -0.124 0.000 0.786 500 D N -0.433 120.035 120.400 0.113 0.000 2.388 500 D HA 0.161 4.909 4.640 0.180 0.000 0.221 500 D C 0.710 176.833 176.300 -0.294 0.000 1.133 500 D CA -0.005 53.962 54.000 -0.055 0.000 0.831 500 D CB 0.016 40.903 40.800 0.146 0.000 0.962 500 D HN 0.319 nan 8.370 nan 0.000 0.502 501 I N -2.440 117.845 120.570 -0.476 0.000 2.530 501 I HA 0.534 4.812 4.170 0.180 0.000 0.297 501 I C -0.579 175.098 176.117 -0.733 0.000 1.011 501 I CA -0.645 60.413 61.300 -0.404 0.000 1.107 501 I CB 2.246 40.152 38.000 -0.157 0.000 1.285 501 I HN -0.231 nan 8.210 nan 0.000 0.436 502 H N 2.922 121.867 119.070 -0.207 0.000 3.016 502 H HA 0.484 5.148 4.556 0.181 0.000 0.362 502 H C -2.804 172.112 175.328 -0.687 0.000 1.233 502 H CA -1.523 54.155 56.048 -0.617 0.000 1.124 502 H CB 2.411 31.561 29.762 -1.020 0.000 1.850 502 H HN 0.454 nan 8.280 nan 0.000 0.549 503 P HA 0.135 nan 4.420 nan 0.000 0.274 503 P C -0.271 176.879 177.300 -0.250 0.000 1.231 503 P CA -0.385 62.287 63.100 -0.712 0.000 0.790 503 P CB 0.596 31.880 31.700 -0.694 0.000 0.951 504 A N 1.743 124.361 122.820 -0.336 0.000 2.584 504 A HA 0.349 4.777 4.320 0.180 0.000 0.239 504 A C 1.525 178.912 177.584 -0.328 0.000 1.043 504 A CA 1.017 52.667 52.037 -0.646 0.000 0.756 504 A CB -1.645 16.392 19.000 -1.606 0.000 0.963 504 A HN 0.918 nan 8.150 nan 0.000 0.511 505 G N 1.079 109.848 108.800 -0.051 0.000 2.175 505 G HA2 -0.336 3.732 3.960 0.180 0.000 0.244 505 G HA3 -0.336 3.732 3.960 0.180 0.000 0.244 505 G C 0.796 175.783 174.900 0.145 0.000 0.982 505 G CA 0.946 46.117 45.100 0.119 0.000 0.641 505 G HN 1.293 nan 8.290 nan 0.000 0.527 506 W N 0.552 121.822 121.300 -0.050 0.000 2.355 506 W HA -0.056 4.711 4.660 0.179 0.000 0.309 506 W C 2.590 179.058 176.519 -0.086 0.000 1.206 506 W CA 2.627 59.902 57.345 -0.117 0.000 1.284 506 W CB -0.585 28.759 29.460 -0.193 0.000 1.145 506 W HN 0.329 nan 8.180 nan 0.000 0.502 507 C N -0.490 118.971 119.300 0.268 0.000 2.413 507 C HA -0.214 4.354 4.460 0.180 0.000 0.276 507 C C 3.127 178.125 174.990 0.013 0.000 1.248 507 C CA 1.803 60.891 59.018 0.116 0.000 1.742 507 C CB -1.568 26.295 27.740 0.204 0.000 2.017 507 C HN 0.532 nan 8.230 nan 0.000 0.481 508 S N 0.190 115.938 115.700 0.080 0.000 2.368 508 S HA -0.150 4.427 4.470 0.180 0.000 0.224 508 S C 1.862 176.446 174.600 -0.027 0.000 1.029 508 S CA 1.437 59.674 58.200 0.061 0.000 0.988 508 S CB -0.234 63.052 63.200 0.144 0.000 0.838 508 S HN 0.665 nan 8.310 nan 0.000 0.462 509 K N 0.218 120.569 120.400 -0.081 0.000 2.288 509 K HA -0.010 4.418 4.320 0.180 0.000 0.201 509 K C 2.006 178.466 176.600 -0.233 0.000 1.048 509 K CA 1.520 57.724 56.287 -0.139 0.000 0.956 509 K CB -0.200 32.215 32.500 -0.142 0.000 0.746 509 K HN 0.669 nan 8.250 nan 0.000 0.461 510 T N -3.303 111.037 114.554 -0.357 0.000 3.044 510 T HA 0.182 4.640 4.350 0.180 0.000 0.250 510 T C 1.228 175.802 174.700 -0.210 0.000 1.081 510 T CA 0.319 62.175 62.100 -0.407 0.000 1.040 510 T CB 0.598 68.990 68.868 -0.794 0.000 0.962 510 T HN 0.260 nan 8.240 nan 0.000 0.506 511 G N 1.417 110.136 108.800 -0.134 0.000 2.171 511 G HA2 -0.217 3.850 3.960 0.180 0.000 0.238 511 G HA3 -0.217 3.850 3.960 0.180 0.000 0.238 511 G C -0.229 174.652 174.900 -0.031 0.000 1.039 511 G CA -0.025 45.037 45.100 -0.063 0.000 0.759 511 G HN 0.821 nan 8.290 nan 0.000 0.501 512 H N 0.693 119.695 119.070 -0.114 0.000 2.458 512 H HA 0.500 5.162 4.556 0.177 0.000 0.330 512 H C -2.285 173.014 175.328 -0.048 0.000 1.111 512 H CA -1.659 54.346 56.048 -0.073 0.000 1.245 512 H CB 1.847 31.575 29.762 -0.056 0.000 1.456 512 H HN 0.085 nan 8.280 nan 0.000 0.488 513 P HA 0.013 nan 4.420 nan 0.000 0.267 513 P C -0.479 176.905 177.300 0.141 0.000 1.200 513 P CA -0.005 63.135 63.100 0.067 0.000 0.772 513 P CB 0.774 32.452 31.700 -0.035 0.000 0.855 514 L N 3.285 124.514 121.223 0.008 0.000 2.313 514 L HA 0.235 4.683 4.340 0.180 0.000 0.283 514 L C -0.207 176.529 176.870 -0.223 0.000 1.013 514 L CA -0.829 53.965 54.840 -0.075 0.000 0.816 514 L CB 1.459 43.467 42.059 -0.084 0.000 1.236 514 L HN 0.291 nan 8.230 nan 0.000 0.419 515 Q N 6.222 125.877 119.800 -0.242 0.000 2.293 515 Q HA 0.285 4.733 4.340 0.180 0.000 0.263 515 Q C -2.188 173.516 176.000 -0.494 0.000 1.002 515 Q CA -1.690 53.929 55.803 -0.306 0.000 0.910 515 Q CB 0.703 29.293 28.738 -0.247 0.000 1.185 515 Q HN 0.398 nan 8.270 nan 0.000 0.401 516 P HA 0.237 nan 4.420 nan 0.000 0.274 516 P C -2.504 174.446 177.300 -0.584 0.000 1.246 516 P CA -1.554 60.906 63.100 -1.066 0.000 0.795 516 P CB -0.299 30.717 31.700 -1.140 0.000 1.006 517 P HA 0.062 nan 4.420 nan 0.000 0.266 517 P C -1.492 175.704 177.300 -0.174 0.000 1.195 517 P CA -0.075 62.901 63.100 -0.206 0.000 0.768 517 P CB 0.481 32.104 31.700 -0.129 0.000 0.838 518 L N 0.000 121.100 121.223 -0.205 0.000 2.949 518 L HA 0.000 4.448 4.340 0.180 0.000 0.249 518 L CA 0.000 54.602 54.840 -0.397 0.000 0.813 518 L CB 0.000 41.512 42.059 -0.911 0.000 0.961 518 L HN 0.000 nan 8.230 nan 0.000 0.502