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 1gs0_1_B DATA FIRST_RESID 209 DATA SEQUENCE QLDLRVQELL KLICNVQTME EMMIEMKYDT KRAPLGKLTV AQIKAGYQSL DATA SEQUENCE KKIEDCIRAG QHGRALVEAC NEFYTRIPHD FGLSIPPVIR TEKELSDKVK DATA SEQUENCE LLEALGDIEI ALKLVKXXXX XXEHPLDQHY RNLHCALRPL DHESNEFKVI DATA SEQUENCE SQYLQSTHAP THKDYTMTLL DVFEVEKEGE KEAFREDLPN RMLLWHGSRL DATA SEQUENCE SNWVGILSHG LRVAPPEAPI TGYMFGKGIY FADMSSKSAN YCFASRLKNT DATA SEQUENCE GLLLLSEVAL GQCNELLEAN PKAQGLLRGK HSTKGMGKMA PSPAHFITLN DATA SEQUENCE GSTVPLGPAS DTGILNPEGY TLNYNEFIVY SPNQVRMRYL LKIQFNFLQ 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 209 Q HA 0.000 nan 4.340 nan 0.000 0.214 209 Q C 0.000 175.925 176.000 -0.125 0.000 1.003 209 Q CA 0.000 55.767 55.803 -0.059 0.000 1.022 209 Q CB 0.000 28.753 28.738 0.025 0.000 1.108 210 L N 1.234 122.329 121.223 -0.214 0.000 2.358 210 L HA 0.409 4.749 4.340 0.001 0.000 0.268 210 L C 0.383 177.166 176.870 -0.146 0.000 1.032 210 L CA -0.831 53.883 54.840 -0.210 0.000 0.805 210 L CB 0.744 42.598 42.059 -0.341 0.000 1.253 210 L HN 0.139 nan 8.230 nan 0.000 0.452 211 D N 0.866 121.191 120.400 -0.124 0.000 2.601 211 D HA -0.135 4.505 4.640 0.001 0.000 0.229 211 D C 0.889 177.166 176.300 -0.039 0.000 1.140 211 D CA 0.240 54.203 54.000 -0.063 0.000 0.862 211 D CB 0.873 41.648 40.800 -0.041 0.000 1.192 211 D HN 0.372 nan 8.370 nan 0.000 0.480 212 L N 5.181 126.399 121.223 -0.009 0.000 1.970 212 L HA -0.223 4.117 4.340 0.001 0.000 0.212 212 L C 2.357 179.260 176.870 0.055 0.000 1.071 212 L CA 1.755 56.603 54.840 0.014 0.000 0.751 212 L CB -0.673 41.397 42.059 0.019 0.000 0.889 212 L HN 0.524 nan 8.230 nan 0.000 0.432 213 R N -0.787 119.765 120.500 0.087 0.000 2.159 213 R HA -0.226 4.114 4.340 0.001 0.000 0.252 213 R C 2.113 178.608 176.300 0.326 0.000 1.144 213 R CA 1.924 58.140 56.100 0.193 0.000 0.961 213 R CB -1.095 29.279 30.300 0.123 0.000 0.877 213 R HN 0.326 nan 8.270 nan 0.000 0.444 214 V N 1.007 121.072 119.914 0.250 0.000 2.307 214 V HA -0.263 3.857 4.120 0.001 0.000 0.245 214 V C 2.307 178.383 176.094 -0.029 0.000 1.045 214 V CA 1.885 64.235 62.300 0.084 0.000 1.024 214 V CB -0.583 31.211 31.823 -0.049 0.000 0.651 214 V HN 0.382 nan 8.190 nan 0.000 0.449 215 Q N -0.461 119.325 119.800 -0.024 0.000 2.112 215 Q HA -0.252 4.089 4.340 0.001 0.000 0.206 215 Q C 2.354 178.364 176.000 0.016 0.000 0.987 215 Q CA 1.724 57.514 55.803 -0.023 0.000 0.858 215 Q CB -0.254 28.473 28.738 -0.018 0.000 0.905 215 Q HN 0.610 nan 8.270 nan 0.000 0.420 216 E N 0.792 121.019 120.200 0.044 0.000 2.023 216 E HA -0.203 4.147 4.350 0.001 0.000 0.196 216 E C 2.073 178.690 176.600 0.029 0.000 1.003 216 E CA 0.802 57.236 56.400 0.057 0.000 0.809 216 E CB -0.541 29.216 29.700 0.095 0.000 0.755 216 E HN 0.210 nan 8.360 nan 0.000 0.449 217 L N 1.176 122.390 121.223 -0.016 0.000 1.997 217 L HA -0.222 4.118 4.340 0.001 0.000 0.216 217 L C 2.368 179.189 176.870 -0.082 0.000 1.074 217 L CA 1.688 56.444 54.840 -0.139 0.000 0.763 217 L CB -0.754 41.002 42.059 -0.505 0.000 0.890 217 L HN 0.107 nan 8.230 nan 0.000 0.434 218 L N -1.009 120.185 121.223 -0.049 0.000 2.046 218 L HA -0.243 4.098 4.340 0.001 0.000 0.208 218 L C 2.576 179.472 176.870 0.043 0.000 1.077 218 L CA 1.641 56.491 54.840 0.016 0.000 0.747 218 L CB -0.653 41.443 42.059 0.062 0.000 0.896 218 L HN 0.259 nan 8.230 nan 0.000 0.432 219 K N -0.197 120.233 120.400 0.049 0.000 2.152 219 K HA -0.216 4.104 4.320 0.001 0.000 0.206 219 K C 1.966 178.598 176.600 0.054 0.000 1.048 219 K CA 1.136 57.460 56.287 0.062 0.000 0.933 219 K CB -0.246 32.291 32.500 0.062 0.000 0.721 219 K HN 0.066 nan 8.250 nan 0.000 0.447 220 L N 1.554 122.804 121.223 0.046 0.000 1.988 220 L HA -0.095 4.245 4.340 0.001 0.000 0.207 220 L C 1.950 178.861 176.870 0.068 0.000 1.071 220 L CA 1.560 56.434 54.840 0.056 0.000 0.744 220 L CB -0.364 41.725 42.059 0.049 0.000 0.893 220 L HN 0.251 nan 8.230 nan 0.000 0.433 221 I N -4.105 116.505 120.570 0.066 0.000 3.428 221 I HA -0.076 4.094 4.170 0.001 0.000 0.286 221 I C 1.523 177.675 176.117 0.058 0.000 1.287 221 I CA 0.603 61.962 61.300 0.099 0.000 1.396 221 I CB -0.772 37.310 38.000 0.137 0.000 1.062 221 I HN 0.158 nan 8.210 nan 0.000 0.471 222 C N 0.823 120.140 119.300 0.028 0.000 2.780 222 C HA 0.174 4.634 4.460 0.001 0.000 0.267 222 C C 1.313 176.301 174.990 -0.003 0.000 1.266 222 C CA -0.449 58.555 59.018 -0.023 0.000 1.709 222 C CB -1.679 26.029 27.740 -0.054 0.000 1.975 222 C HN 0.530 nan 8.230 nan 0.000 0.582 223 N N 1.743 120.459 118.700 0.027 0.000 2.414 223 N HA -0.031 4.709 4.740 0.001 0.000 0.268 223 N C 0.931 176.453 175.510 0.021 0.000 1.286 223 N CA 0.407 53.477 53.050 0.032 0.000 0.896 223 N CB 0.928 39.441 38.487 0.043 0.000 1.093 223 N HN 0.193 nan 8.380 nan 0.000 0.480 224 V N 3.422 123.347 119.914 0.017 0.000 2.667 224 V HA -0.184 3.937 4.120 0.001 0.000 0.252 224 V C 2.332 178.433 176.094 0.012 0.000 1.065 224 V CA 1.259 63.565 62.300 0.010 0.000 1.083 224 V CB -0.478 31.352 31.823 0.012 0.000 0.692 224 V HN 0.638 nan 8.190 nan 0.000 0.468 225 Q N 1.057 120.868 119.800 0.018 0.000 1.993 225 Q HA -0.221 4.120 4.340 0.001 0.000 0.202 225 Q C 2.432 178.442 176.000 0.015 0.000 0.984 225 Q CA 2.868 58.681 55.803 0.017 0.000 0.837 225 Q CB -1.202 27.548 28.738 0.020 0.000 0.902 225 Q HN 0.527 nan 8.270 nan 0.000 0.423 226 T N -0.615 113.953 114.554 0.023 0.000 2.721 226 T HA -0.226 4.124 4.350 0.001 0.000 0.268 226 T C 1.775 176.484 174.700 0.014 0.000 1.038 226 T CA 2.007 64.122 62.100 0.026 0.000 1.145 226 T CB -0.214 68.680 68.868 0.045 0.000 0.858 226 T HN 0.389 nan 8.240 nan 0.000 0.459 227 M N 0.139 119.744 119.600 0.008 0.000 2.117 227 M HA -0.052 4.428 4.480 0.001 0.000 0.262 227 M C 2.366 178.657 176.300 -0.015 0.000 1.065 227 M CA 2.212 57.506 55.300 -0.009 0.000 1.114 227 M CB -0.311 32.280 32.600 -0.014 0.000 1.361 227 M HN 0.348 nan 8.290 nan 0.000 0.408 228 E N 0.715 120.913 120.200 -0.004 0.000 2.031 228 E HA -0.206 4.144 4.350 0.001 0.000 0.193 228 E C 1.680 178.278 176.600 -0.004 0.000 0.994 228 E CA 1.693 58.094 56.400 0.002 0.000 0.800 228 E CB 0.020 29.723 29.700 0.005 0.000 0.752 228 E HN 0.452 nan 8.360 nan 0.000 0.447 229 E N 0.246 120.443 120.200 -0.005 0.000 2.065 229 E HA -0.300 4.051 4.350 0.001 0.000 0.201 229 E C 2.162 178.750 176.600 -0.021 0.000 1.016 229 E CA 1.703 58.098 56.400 -0.009 0.000 0.818 229 E CB -0.334 29.366 29.700 0.000 0.000 0.749 229 E HN 0.403 nan 8.360 nan 0.000 0.453 230 M N 0.160 119.745 119.600 -0.024 0.000 2.082 230 M HA -0.252 4.229 4.480 0.001 0.000 0.258 230 M C 2.051 178.306 176.300 -0.075 0.000 1.069 230 M CA 1.564 56.835 55.300 -0.048 0.000 1.102 230 M CB 0.012 32.584 32.600 -0.047 0.000 1.336 230 M HN 0.111 nan 8.290 nan 0.000 0.404 231 M N 0.244 119.805 119.600 -0.064 0.000 2.117 231 M HA -0.124 4.357 4.480 0.001 0.000 0.262 231 M C 2.168 178.455 176.300 -0.021 0.000 1.065 231 M CA 1.666 56.929 55.300 -0.061 0.000 1.114 231 M CB -1.284 31.304 32.600 -0.021 0.000 1.361 231 M HN 0.399 nan 8.290 nan 0.000 0.408 232 I N -0.077 120.484 120.570 -0.015 0.000 2.208 232 I HA -0.300 3.871 4.170 0.001 0.000 0.245 232 I C 2.378 178.459 176.117 -0.059 0.000 1.097 232 I CA 1.371 62.648 61.300 -0.038 0.000 1.363 232 I CB -0.512 37.467 38.000 -0.036 0.000 1.051 232 I HN 0.419 nan 8.210 nan 0.000 0.413 233 E N 0.899 121.064 120.200 -0.058 0.000 2.401 233 E HA -0.175 4.176 4.350 0.001 0.000 0.199 233 E C 1.807 178.355 176.600 -0.087 0.000 1.023 233 E CA 0.749 57.111 56.400 -0.064 0.000 0.859 233 E CB 0.114 29.777 29.700 -0.062 0.000 0.780 233 E HN 0.492 nan 8.360 nan 0.000 0.523 234 M N -0.216 119.323 119.600 -0.100 0.000 2.404 234 M HA 0.137 4.617 4.480 0.001 0.000 0.271 234 M C -0.092 176.140 176.300 -0.114 0.000 1.128 234 M CA 0.139 55.369 55.300 -0.117 0.000 0.982 234 M CB 0.476 32.984 32.600 -0.152 0.000 1.445 234 M HN -0.084 nan 8.290 nan 0.000 0.495 235 K N -0.941 119.384 120.400 -0.124 0.000 3.341 235 K HA -0.234 4.086 4.320 0.001 0.000 0.305 235 K C -0.330 176.072 176.600 -0.329 0.000 1.270 235 K CA 0.710 56.870 56.287 -0.211 0.000 0.897 235 K CB -2.059 30.321 32.500 -0.200 0.000 1.264 235 K HN 0.400 nan 8.250 nan 0.000 0.468 236 Y N 1.968 122.033 120.300 -0.391 0.000 2.336 236 Y HA 0.140 4.691 4.550 0.000 0.000 0.331 236 Y C 0.531 176.261 175.900 -0.283 0.000 1.211 236 Y CA -0.702 57.142 58.100 -0.428 0.000 1.346 236 Y CB 0.828 39.093 38.460 -0.325 0.000 1.271 236 Y HN 0.023 nan 8.280 nan 0.000 0.538 237 D N 3.886 123.720 120.400 -0.944 0.000 2.522 237 D HA 0.082 4.722 4.640 0.001 0.000 0.218 237 D C 0.479 176.399 176.300 -0.634 0.000 1.149 237 D CA 0.154 53.768 54.000 -0.642 0.000 0.981 237 D CB 0.666 41.174 40.800 -0.486 0.000 1.041 237 D HN 0.823 nan 8.370 nan 0.000 0.518 238 T N 2.294 116.646 114.554 -0.335 0.000 2.803 238 T HA -0.170 4.180 4.350 0.001 0.000 0.269 238 T C 1.815 176.437 174.700 -0.131 0.000 1.052 238 T CA 1.128 63.143 62.100 -0.142 0.000 1.136 238 T CB 0.307 69.154 68.868 -0.034 0.000 0.864 238 T HN 0.421 nan 8.240 nan 0.000 0.467 239 K N 0.812 121.125 120.400 -0.144 0.000 2.002 239 K HA -0.040 4.280 4.320 0.001 0.000 0.209 239 K C 2.656 179.190 176.600 -0.111 0.000 1.048 239 K CA 1.164 57.388 56.287 -0.106 0.000 0.930 239 K CB -0.150 32.291 32.500 -0.098 0.000 0.714 239 K HN 0.255 nan 8.250 nan 0.000 0.438 240 R N 0.378 120.784 120.500 -0.156 0.000 2.062 240 R HA -0.006 4.334 4.340 0.001 0.000 0.231 240 R C 0.892 177.117 176.300 -0.124 0.000 1.136 240 R CA 1.248 57.265 56.100 -0.137 0.000 0.948 240 R CB -0.067 30.134 30.300 -0.164 0.000 0.845 240 R HN 0.079 nan 8.270 nan 0.000 0.430 241 A N 1.853 124.565 122.820 -0.179 0.000 3.047 241 A HA 0.352 4.673 4.320 0.001 0.000 0.337 241 A C -2.415 175.164 177.584 -0.008 0.000 1.143 241 A CA -1.672 50.313 52.037 -0.085 0.000 0.905 241 A CB 0.273 19.233 19.000 -0.067 0.000 1.088 241 A HN -0.033 nan 8.150 nan 0.000 0.488 242 P HA -0.062 nan 4.420 nan 0.000 0.258 242 P C 1.152 178.487 177.300 0.059 0.000 1.172 242 P CA 0.255 63.367 63.100 0.020 0.000 0.762 242 P CB 0.414 32.115 31.700 0.001 0.000 0.764 243 L N 2.770 124.043 121.223 0.084 0.000 2.197 243 L HA -0.238 4.103 4.340 0.001 0.000 0.215 243 L C 2.482 179.369 176.870 0.027 0.000 1.095 243 L CA 1.949 56.825 54.840 0.060 0.000 0.764 243 L CB -1.259 40.819 42.059 0.031 0.000 0.897 243 L HN 0.559 nan 8.230 nan 0.000 0.436 244 G N -0.255 108.559 108.800 0.023 0.000 2.422 244 G HA2 -0.200 3.760 3.960 0.001 0.000 0.218 244 G HA3 -0.200 3.760 3.960 0.001 0.000 0.218 244 G C 1.659 176.569 174.900 0.017 0.000 1.146 244 G CA 0.285 45.395 45.100 0.016 0.000 0.769 244 G HN 0.166 nan 8.290 nan 0.000 0.547 245 K N -0.250 120.162 120.400 0.020 0.000 2.487 245 K HA 0.186 4.507 4.320 0.001 0.000 0.192 245 K C 0.560 177.173 176.600 0.022 0.000 1.027 245 K CA -0.481 55.817 56.287 0.018 0.000 1.054 245 K CB -0.155 32.354 32.500 0.014 0.000 0.824 245 K HN 0.291 nan 8.250 nan 0.000 0.510 246 L N 2.161 123.399 121.223 0.024 0.000 2.499 246 L HA -0.025 4.316 4.340 0.001 0.000 0.273 246 L C 0.308 177.185 176.870 0.011 0.000 1.195 246 L CA 0.773 55.625 54.840 0.019 0.000 0.882 246 L CB 0.498 42.557 42.059 0.000 0.000 1.133 246 L HN 0.151 nan 8.230 nan 0.000 0.483 247 T N 1.083 115.645 114.554 0.013 0.000 2.907 247 T HA 0.407 4.758 4.350 0.001 0.000 0.292 247 T C 1.018 175.729 174.700 0.018 0.000 1.043 247 T CA -0.558 61.551 62.100 0.016 0.000 1.003 247 T CB 1.372 70.252 68.868 0.020 0.000 1.084 247 T HN 0.251 nan 8.240 nan 0.000 0.483 248 V N 2.048 121.975 119.914 0.022 0.000 2.392 248 V HA -0.111 4.009 4.120 0.001 0.000 0.249 248 V C 3.092 179.213 176.094 0.046 0.000 1.059 248 V CA 2.386 64.705 62.300 0.031 0.000 1.051 248 V CB -1.601 30.241 31.823 0.032 0.000 0.658 248 V HN 1.070 nan 8.190 nan 0.000 0.455 249 A N -0.295 122.549 122.820 0.040 0.000 1.865 249 A HA -0.314 4.006 4.320 0.001 0.000 0.217 249 A C 2.194 179.810 177.584 0.053 0.000 1.191 249 A CA 2.100 54.165 52.037 0.045 0.000 0.623 249 A CB -0.580 18.441 19.000 0.035 0.000 0.826 249 A HN 0.620 nan 8.150 nan 0.000 0.444 250 Q N -0.431 119.393 119.800 0.040 0.000 2.133 250 Q HA -0.210 4.130 4.340 0.001 0.000 0.208 250 Q C 2.099 178.125 176.000 0.043 0.000 0.991 250 Q CA 1.812 57.637 55.803 0.036 0.000 0.867 250 Q CB -0.506 28.248 28.738 0.027 0.000 0.911 250 Q HN 0.761 nan 8.270 nan 0.000 0.417 251 I N 0.823 121.421 120.570 0.046 0.000 2.113 251 I HA -0.304 3.867 4.170 0.001 0.000 0.238 251 I C 2.575 178.791 176.117 0.165 0.000 1.070 251 I CA 1.336 62.671 61.300 0.059 0.000 1.332 251 I CB -0.396 37.648 38.000 0.074 0.000 1.044 251 I HN 0.181 nan 8.210 nan 0.000 0.402 252 K N 1.317 121.833 120.400 0.194 0.000 2.160 252 K HA -0.238 4.083 4.320 0.001 0.000 0.206 252 K C 2.098 178.815 176.600 0.196 0.000 1.047 252 K CA 1.541 57.966 56.287 0.230 0.000 0.930 252 K CB -0.092 32.482 32.500 0.123 0.000 0.720 252 K HN 0.350 nan 8.250 nan 0.000 0.450 253 A N 0.692 123.590 122.820 0.130 0.000 1.877 253 A HA -0.061 4.259 4.320 0.001 0.000 0.216 253 A C 2.389 180.054 177.584 0.135 0.000 1.186 253 A CA 1.825 53.927 52.037 0.107 0.000 0.620 253 A CB -1.270 17.771 19.000 0.069 0.000 0.822 253 A HN 0.537 nan 8.150 nan 0.000 0.443 254 G N -1.685 107.189 108.800 0.122 0.000 2.446 254 G HA2 -0.246 3.714 3.960 0.001 0.000 0.217 254 G HA3 -0.246 3.714 3.960 0.001 0.000 0.217 254 G C 1.463 176.480 174.900 0.195 0.000 1.168 254 G CA 1.229 46.439 45.100 0.183 0.000 0.771 254 G HN 0.487 nan 8.290 nan 0.000 0.551 255 Y N 1.115 121.496 120.300 0.135 0.000 2.151 255 Y HA -0.202 4.349 4.550 0.001 0.000 0.284 255 Y C 3.229 179.162 175.900 0.056 0.000 1.166 255 Y CA 1.929 60.079 58.100 0.084 0.000 1.163 255 Y CB -0.375 38.127 38.460 0.070 0.000 0.974 255 Y HN 0.308 nan 8.280 nan 0.000 0.511 256 Q N -1.149 118.789 119.800 0.229 0.000 2.119 256 Q HA -0.158 4.183 4.340 0.001 0.000 0.201 256 Q C 2.394 178.450 176.000 0.094 0.000 0.972 256 Q CA 1.639 57.523 55.803 0.135 0.000 0.847 256 Q CB -0.284 28.520 28.738 0.109 0.000 0.903 256 Q HN 0.342 nan 8.270 nan 0.000 0.433 257 S N 1.017 116.788 115.700 0.118 0.000 2.382 257 S HA -0.095 4.376 4.470 0.001 0.000 0.228 257 S C 1.938 176.522 174.600 -0.027 0.000 1.027 257 S CA 0.856 59.113 58.200 0.095 0.000 0.991 257 S CB -0.181 63.165 63.200 0.244 0.000 0.823 257 S HN 0.271 nan 8.310 nan 0.000 0.469 258 L N 1.129 122.297 121.223 -0.093 0.000 2.017 258 L HA -0.173 4.167 4.340 0.001 0.000 0.208 258 L C 2.518 179.327 176.870 -0.102 0.000 1.073 258 L CA 1.455 56.159 54.840 -0.227 0.000 0.745 258 L CB -0.505 41.420 42.059 -0.223 0.000 0.894 258 L HN 0.256 nan 8.230 nan 0.000 0.432 259 K N 0.895 121.289 120.400 -0.008 0.000 2.020 259 K HA -0.238 4.082 4.320 0.001 0.000 0.212 259 K C 2.024 178.613 176.600 -0.018 0.000 1.050 259 K CA 1.728 58.020 56.287 0.009 0.000 0.929 259 K CB -0.076 32.450 32.500 0.042 0.000 0.714 259 K HN 0.099 nan 8.250 nan 0.000 0.443 260 K N 0.134 120.524 120.400 -0.015 0.000 2.074 260 K HA -0.167 4.153 4.320 0.001 0.000 0.209 260 K C 2.144 178.713 176.600 -0.053 0.000 1.048 260 K CA 2.045 58.319 56.287 -0.022 0.000 0.926 260 K CB -0.329 32.167 32.500 -0.007 0.000 0.713 260 K HN 0.240 nan 8.250 nan 0.000 0.444 261 I N 0.940 121.456 120.570 -0.091 0.000 2.226 261 I HA -0.258 3.913 4.170 0.001 0.000 0.245 261 I C 2.650 178.695 176.117 -0.121 0.000 1.100 261 I CA 1.220 62.440 61.300 -0.132 0.000 1.374 261 I CB -0.283 37.591 38.000 -0.210 0.000 1.057 261 I HN 0.284 nan 8.210 nan 0.000 0.413 262 E N 1.146 121.288 120.200 -0.096 0.000 2.110 262 E HA -0.260 4.090 4.350 0.001 0.000 0.193 262 E C 1.594 178.165 176.600 -0.048 0.000 0.988 262 E CA 1.399 57.758 56.400 -0.068 0.000 0.804 262 E CB 0.071 29.749 29.700 -0.038 0.000 0.745 262 E HN 0.421 nan 8.360 nan 0.000 0.458 263 D N 0.266 120.643 120.400 -0.039 0.000 2.097 263 D HA -0.162 4.478 4.640 0.001 0.000 0.195 263 D C 2.100 178.381 176.300 -0.032 0.000 0.989 263 D CA 1.293 55.279 54.000 -0.024 0.000 0.827 263 D CB -0.509 40.282 40.800 -0.016 0.000 0.966 263 D HN 0.322 nan 8.370 nan 0.000 0.456 264 C N 0.891 120.157 119.300 -0.057 0.000 2.442 264 C HA -0.103 4.357 4.460 0.001 0.000 0.279 264 C C 2.907 177.847 174.990 -0.084 0.000 1.237 264 C CA 0.056 59.031 59.018 -0.071 0.000 1.722 264 C CB -1.096 26.576 27.740 -0.113 0.000 2.056 264 C HN 0.345 nan 8.230 nan 0.000 0.469 265 I N 0.779 121.266 120.570 -0.139 0.000 2.194 265 I HA -0.293 3.878 4.170 0.001 0.000 0.246 265 I C 2.814 178.941 176.117 0.017 0.000 1.093 265 I CA 1.898 63.135 61.300 -0.106 0.000 1.355 265 I CB -0.638 37.301 38.000 -0.103 0.000 1.046 265 I HN 0.388 nan 8.210 nan 0.000 0.413 266 R N 1.515 122.013 120.500 -0.002 0.000 2.073 266 R HA -0.139 4.202 4.340 0.001 0.000 0.234 266 R C 1.973 178.291 176.300 0.030 0.000 1.134 266 R CA 1.737 57.846 56.100 0.016 0.000 0.952 266 R CB -0.247 30.056 30.300 0.006 0.000 0.850 266 R HN 0.345 nan 8.270 nan 0.000 0.433 267 A N -0.180 122.655 122.820 0.025 0.000 2.291 267 A HA 0.249 4.569 4.320 0.001 0.000 0.220 267 A C 1.148 178.769 177.584 0.061 0.000 1.262 267 A CA 0.489 52.545 52.037 0.033 0.000 0.867 267 A CB -0.530 18.482 19.000 0.020 0.000 0.888 267 A HN 0.643 nan 8.150 nan 0.000 0.487 268 G N -0.795 108.068 108.800 0.106 0.000 2.233 268 G HA2 -0.306 3.655 3.960 0.001 0.000 0.270 268 G HA3 -0.306 3.655 3.960 0.001 0.000 0.270 268 G C 0.176 175.224 174.900 0.247 0.000 1.011 268 G CA 0.596 45.802 45.100 0.177 0.000 0.762 268 G HN 0.656 nan 8.290 nan 0.000 0.511 269 Q N -0.165 119.739 119.800 0.173 0.000 2.490 269 Q HA 0.339 4.679 4.340 0.001 0.000 0.226 269 Q C 0.178 176.240 176.000 0.102 0.000 1.132 269 Q CA -0.407 55.469 55.803 0.121 0.000 0.928 269 Q CB 0.233 28.992 28.738 0.035 0.000 1.299 269 Q HN 0.597 nan 8.270 nan 0.000 0.528 270 H N 0.520 119.584 119.070 -0.010 0.000 2.507 270 H HA 0.217 4.774 4.556 0.000 0.000 0.294 270 H C 0.789 176.113 175.328 -0.008 0.000 1.064 270 H CA -0.006 56.035 56.048 -0.011 0.000 1.138 270 H CB 0.629 30.383 29.762 -0.013 0.000 1.515 270 H HN 0.625 nan 8.280 nan 0.000 0.547 271 G N -0.471 108.377 108.800 0.080 0.000 2.882 271 G HA2 0.023 3.984 3.960 0.001 0.000 0.164 271 G HA3 0.023 3.984 3.960 0.001 0.000 0.164 271 G C 1.265 176.178 174.900 0.023 0.000 1.429 271 G CA -0.534 44.594 45.100 0.047 0.000 1.059 271 G HN 0.238 nan 8.290 nan 0.000 0.581 272 R N -0.319 120.191 120.500 0.018 0.000 2.127 272 R HA -0.094 4.246 4.340 0.001 0.000 0.238 272 R C 2.675 178.980 176.300 0.008 0.000 1.134 272 R CA 1.661 57.769 56.100 0.013 0.000 0.975 272 R CB -0.787 29.521 30.300 0.012 0.000 0.865 272 R HN 0.411 nan 8.270 nan 0.000 0.447 273 A N 1.311 124.133 122.820 0.005 0.000 1.873 273 A HA -0.217 4.103 4.320 0.001 0.000 0.218 273 A C 2.098 179.673 177.584 -0.017 0.000 1.193 273 A CA 1.463 53.498 52.037 -0.003 0.000 0.629 273 A CB -0.671 18.327 19.000 -0.004 0.000 0.826 273 A HN 0.352 nan 8.150 nan 0.000 0.447 274 L N -0.044 121.159 121.223 -0.033 0.000 2.005 274 L HA -0.098 4.242 4.340 0.001 0.000 0.207 274 L C 2.461 179.312 176.870 -0.031 0.000 1.072 274 L CA 2.046 56.847 54.840 -0.064 0.000 0.744 274 L CB -0.692 41.295 42.059 -0.119 0.000 0.895 274 L HN 0.174 nan 8.230 nan 0.000 0.433 275 V N 0.095 120.005 119.914 -0.008 0.000 2.317 275 V HA -0.359 3.761 4.120 0.001 0.000 0.251 275 V C 2.523 178.636 176.094 0.032 0.000 1.065 275 V CA 2.264 64.575 62.300 0.018 0.000 1.049 275 V CB -0.862 30.973 31.823 0.020 0.000 0.651 275 V HN 0.538 nan 8.190 nan 0.000 0.450 276 E N 0.204 120.417 120.200 0.022 0.000 2.106 276 E HA -0.165 4.185 4.350 0.001 0.000 0.192 276 E C 2.343 178.964 176.600 0.035 0.000 0.984 276 E CA 1.211 57.629 56.400 0.030 0.000 0.806 276 E CB -0.336 29.376 29.700 0.021 0.000 0.750 276 E HN 0.630 nan 8.360 nan 0.000 0.458 277 A N 0.866 123.696 122.820 0.016 0.000 1.902 277 A HA -0.181 4.139 4.320 0.001 0.000 0.217 277 A C 2.415 180.015 177.584 0.026 0.000 1.181 277 A CA 1.131 53.174 52.037 0.009 0.000 0.623 277 A CB -0.772 18.210 19.000 -0.030 0.000 0.818 277 A HN 0.338 nan 8.150 nan 0.000 0.443 278 C N -0.260 119.053 119.300 0.022 0.000 2.453 278 C HA -0.070 4.390 4.460 0.001 0.000 0.277 278 C C 2.667 177.760 174.990 0.171 0.000 1.262 278 C CA 0.939 59.981 59.018 0.039 0.000 1.718 278 C CB -1.416 26.374 27.740 0.084 0.000 2.031 278 C HN 0.639 nan 8.230 nan 0.000 0.480 279 N N 0.881 119.688 118.700 0.177 0.000 2.061 279 N HA -0.183 4.557 4.740 0.001 0.000 0.193 279 N C 1.711 177.307 175.510 0.142 0.000 1.030 279 N CA 1.410 54.569 53.050 0.183 0.000 0.856 279 N CB -0.663 37.889 38.487 0.107 0.000 1.023 279 N HN 0.678 nan 8.380 nan 0.000 0.424 280 E N 0.041 120.304 120.200 0.105 0.000 2.033 280 E HA -0.212 4.138 4.350 0.001 0.000 0.199 280 E C 1.908 178.565 176.600 0.096 0.000 1.011 280 E CA 1.045 57.497 56.400 0.087 0.000 0.815 280 E CB -0.221 29.525 29.700 0.077 0.000 0.755 280 E HN 0.296 nan 8.360 nan 0.000 0.451 281 F N 0.284 120.205 119.950 -0.048 0.000 2.095 281 F HA -0.241 4.286 4.527 0.000 0.000 0.298 281 F C 1.883 177.655 175.800 -0.048 0.000 1.104 281 F CA 1.513 59.453 58.000 -0.100 0.000 1.232 281 F CB -0.524 38.334 39.000 -0.237 0.000 0.987 281 F HN 0.103 nan 8.300 nan 0.000 0.475 282 Y N 0.738 120.961 120.300 -0.130 0.000 2.403 282 Y HA -0.154 4.396 4.550 0.001 0.000 0.291 282 Y C 2.624 178.426 175.900 -0.163 0.000 1.143 282 Y CA 1.607 59.583 58.100 -0.207 0.000 1.257 282 Y CB -1.307 37.148 38.460 -0.009 0.000 0.984 282 Y HN 0.088 nan 8.280 nan 0.000 0.550 283 T N -0.424 114.151 114.554 0.035 0.000 2.770 283 T HA -0.087 4.263 4.350 0.001 0.000 0.258 283 T C 2.065 176.735 174.700 -0.051 0.000 1.039 283 T CA 0.885 62.988 62.100 0.006 0.000 1.143 283 T CB 0.010 68.893 68.868 0.024 0.000 0.866 283 T HN 0.150 nan 8.240 nan 0.000 0.428 284 R N 0.915 121.363 120.500 -0.086 0.000 2.083 284 R HA 0.014 4.355 4.340 0.001 0.000 0.237 284 R C 0.562 176.783 176.300 -0.133 0.000 1.137 284 R CA 0.965 57.012 56.100 -0.089 0.000 0.951 284 R CB -0.456 29.809 30.300 -0.059 0.000 0.851 284 R HN 0.332 nan 8.270 nan 0.000 0.434 285 I N 2.528 122.913 120.570 -0.309 0.000 2.557 285 I HA 0.279 4.450 4.170 0.001 0.000 0.277 285 I C -2.447 173.634 176.117 -0.061 0.000 1.106 285 I CA -3.507 57.677 61.300 -0.194 0.000 1.180 285 I CB 0.726 38.490 38.000 -0.393 0.000 1.392 285 I HN -0.287 nan 8.210 nan 0.000 0.506 286 P HA -0.006 nan 4.420 nan 0.000 0.260 286 P C -0.608 176.578 177.300 -0.190 0.000 1.172 286 P CA 0.798 63.819 63.100 -0.132 0.000 0.760 286 P CB 0.185 31.720 31.700 -0.274 0.000 0.773 287 H N 0.952 119.891 119.070 -0.219 0.000 2.529 287 H HA 0.335 4.891 4.556 0.001 0.000 0.348 287 H C -0.197 174.838 175.328 -0.489 0.000 1.152 287 H CA -0.336 55.488 56.048 -0.374 0.000 1.202 287 H CB 1.050 30.548 29.762 -0.439 0.000 1.562 287 H HN 0.281 nan 8.280 nan 0.000 0.515 288 D N 2.842 122.964 120.400 -0.463 0.000 2.454 288 D HA 0.061 4.701 4.640 0.001 0.000 0.225 288 D C -0.471 175.595 176.300 -0.390 0.000 1.081 288 D CA -0.195 53.603 54.000 -0.336 0.000 0.864 288 D CB 0.130 40.785 40.800 -0.241 0.000 1.040 288 D HN 0.385 nan 8.370 nan 0.000 0.517 289 F N 1.861 121.786 119.950 -0.043 0.000 2.678 289 F HA 0.267 4.794 4.527 0.000 0.000 0.305 289 F C 1.872 177.643 175.800 -0.048 0.000 1.090 289 F CA 0.265 58.237 58.000 -0.045 0.000 1.272 289 F CB 0.469 39.419 39.000 -0.084 0.000 1.060 289 F HN 0.622 nan 8.300 nan 0.000 0.576 290 G N 1.047 109.893 108.800 0.077 0.000 2.559 290 G HA2 -0.324 3.636 3.960 0.001 0.000 0.282 290 G HA3 -0.324 3.636 3.960 0.001 0.000 0.282 290 G C 0.889 175.812 174.900 0.039 0.000 1.177 290 G CA 0.312 45.434 45.100 0.038 0.000 0.960 290 G HN 0.190 nan 8.290 nan 0.000 0.540 291 L N 1.501 122.742 121.223 0.030 0.000 2.556 291 L HA 0.295 4.635 4.340 0.001 0.000 0.226 291 L C 1.533 178.405 176.870 0.003 0.000 1.089 291 L CA 0.481 55.327 54.840 0.011 0.000 0.864 291 L CB -0.057 42.002 42.059 -0.001 0.000 1.067 291 L HN 0.364 nan 8.230 nan 0.000 0.477 292 S N 0.890 116.599 115.700 0.016 0.000 2.566 292 S HA 0.171 4.642 4.470 0.001 0.000 0.280 292 S C 0.310 174.851 174.600 -0.099 0.000 1.343 292 S CA -0.145 58.033 58.200 -0.037 0.000 1.036 292 S CB 0.707 63.886 63.200 -0.034 0.000 0.866 292 S HN 0.071 nan 8.310 nan 0.000 0.526 293 I N 3.519 123.993 120.570 -0.161 0.000 2.379 293 I HA 0.185 4.355 4.170 0.001 0.000 0.290 293 I C -1.982 173.898 176.117 -0.394 0.000 1.063 293 I CA -2.004 59.174 61.300 -0.203 0.000 1.351 293 I CB 0.349 38.264 38.000 -0.143 0.000 1.410 293 I HN 0.366 nan 8.210 nan 0.000 0.505 294 P HA 0.042 nan 4.420 nan 0.000 0.264 294 P C -2.444 174.540 177.300 -0.526 0.000 1.179 294 P CA -0.493 62.083 63.100 -0.873 0.000 0.763 294 P CB -0.203 30.992 31.700 -0.841 0.000 0.806 295 P HA 0.106 nan 4.420 nan 0.000 0.280 295 P C -0.797 176.542 177.300 0.065 0.000 1.244 295 P CA -0.184 62.822 63.100 -0.156 0.000 0.784 295 P CB 0.542 32.166 31.700 -0.127 0.000 0.913 296 V N 5.485 125.418 119.914 0.032 0.000 2.387 296 V HA 0.078 4.198 4.120 0.001 0.000 0.260 296 V C 0.747 176.847 176.094 0.010 0.000 1.054 296 V CA -0.177 62.155 62.300 0.055 0.000 0.967 296 V CB -0.465 31.369 31.823 0.019 0.000 1.036 296 V HN 0.434 nan 8.190 nan 0.000 0.481 297 I N 7.264 127.824 120.570 -0.017 0.000 2.664 297 I HA 0.111 4.281 4.170 0.001 0.000 0.284 297 I C 1.245 177.293 176.117 -0.115 0.000 1.154 297 I CA 0.606 61.853 61.300 -0.087 0.000 1.402 297 I CB -0.008 37.872 38.000 -0.199 0.000 1.395 297 I HN 0.747 nan 8.210 nan 0.000 0.545 298 R N 2.866 123.315 120.500 -0.084 0.000 2.518 298 R HA 0.227 4.567 4.340 0.001 0.000 0.419 298 R C -0.475 175.807 176.300 -0.030 0.000 0.902 298 R CA -0.424 55.616 56.100 -0.101 0.000 1.146 298 R CB 0.155 30.432 30.300 -0.037 0.000 1.652 298 R HN 0.598 nan 8.270 nan 0.000 0.555 299 T N -3.199 111.328 114.554 -0.045 0.000 2.903 299 T HA 0.339 4.690 4.350 0.001 0.000 0.299 299 T C 0.492 175.158 174.700 -0.057 0.000 1.093 299 T CA -0.888 61.195 62.100 -0.028 0.000 1.002 299 T CB 2.643 71.500 68.868 -0.017 0.000 1.127 299 T HN 0.057 nan 8.240 nan 0.000 0.488 300 E N 0.282 120.453 120.200 -0.049 0.000 2.077 300 E HA -0.159 4.191 4.350 0.001 0.000 0.193 300 E C 1.741 178.293 176.600 -0.081 0.000 0.989 300 E CA 1.027 57.388 56.400 -0.066 0.000 0.800 300 E CB -0.068 29.602 29.700 -0.051 0.000 0.746 300 E HN 0.612 nan 8.360 nan 0.000 0.452 301 K N 1.370 121.731 120.400 -0.066 0.000 2.074 301 K HA -0.206 4.114 4.320 0.001 0.000 0.209 301 K C 1.786 178.346 176.600 -0.067 0.000 1.048 301 K CA 1.481 57.729 56.287 -0.065 0.000 0.926 301 K CB -0.059 32.412 32.500 -0.049 0.000 0.713 301 K HN -0.006 nan 8.250 nan 0.000 0.444 302 E N 0.330 120.492 120.200 -0.063 0.000 2.152 302 E HA -0.096 4.255 4.350 0.001 0.000 0.192 302 E C 2.122 178.657 176.600 -0.108 0.000 0.983 302 E CA 0.776 57.138 56.400 -0.063 0.000 0.818 302 E CB -0.227 29.443 29.700 -0.050 0.000 0.758 302 E HN 0.343 nan 8.360 nan 0.000 0.467 303 L N 0.678 121.818 121.223 -0.138 0.000 2.017 303 L HA -0.185 4.155 4.340 0.001 0.000 0.208 303 L C 2.638 179.393 176.870 -0.192 0.000 1.073 303 L CA 1.338 56.067 54.840 -0.185 0.000 0.745 303 L CB -0.496 41.464 42.059 -0.165 0.000 0.894 303 L HN 0.131 nan 8.230 nan 0.000 0.432 304 S N -0.408 115.183 115.700 -0.183 0.000 2.383 304 S HA -0.223 4.248 4.470 0.001 0.000 0.229 304 S C 1.606 176.108 174.600 -0.162 0.000 1.030 304 S CA 1.744 59.813 58.200 -0.220 0.000 1.002 304 S CB -0.211 62.883 63.200 -0.177 0.000 0.829 304 S HN 0.407 nan 8.310 nan 0.000 0.467 305 D N 0.770 121.108 120.400 -0.103 0.000 2.149 305 D HA -0.011 4.629 4.640 0.001 0.000 0.201 305 D C 2.047 178.312 176.300 -0.058 0.000 0.972 305 D CA 0.812 54.775 54.000 -0.062 0.000 0.835 305 D CB -0.145 40.644 40.800 -0.019 0.000 0.966 305 D HN 0.346 nan 8.370 nan 0.000 0.476 306 K N 0.710 121.068 120.400 -0.070 0.000 2.211 306 K HA -0.011 4.309 4.320 0.001 0.000 0.203 306 K C 2.149 178.688 176.600 -0.102 0.000 1.050 306 K CA 0.157 56.419 56.287 -0.041 0.000 0.945 306 K CB -0.368 32.040 32.500 -0.154 0.000 0.732 306 K HN 0.087 nan 8.250 nan 0.000 0.451 307 V N 1.573 121.401 119.914 -0.143 0.000 2.427 307 V HA -0.198 3.923 4.120 0.001 0.000 0.248 307 V C 2.059 178.113 176.094 -0.068 0.000 1.051 307 V CA 1.601 63.834 62.300 -0.112 0.000 1.048 307 V CB -0.272 31.434 31.823 -0.195 0.000 0.666 307 V HN 0.306 nan 8.190 nan 0.000 0.456 308 K N -0.428 119.917 120.400 -0.091 0.000 2.217 308 K HA -0.106 4.214 4.320 0.001 0.000 0.202 308 K C 1.986 178.526 176.600 -0.100 0.000 1.051 308 K CA 1.008 57.249 56.287 -0.076 0.000 0.952 308 K CB -0.209 32.246 32.500 -0.075 0.000 0.736 308 K HN 0.304 nan 8.250 nan 0.000 0.453 309 L N 1.159 122.317 121.223 -0.107 0.000 2.027 309 L HA -0.096 4.245 4.340 0.001 0.000 0.206 309 L C 1.729 178.492 176.870 -0.180 0.000 1.074 309 L CA 1.562 56.319 54.840 -0.139 0.000 0.745 309 L CB -0.362 41.650 42.059 -0.079 0.000 0.898 309 L HN 0.090 nan 8.230 nan 0.000 0.433 310 L N -0.572 120.539 121.223 -0.187 0.000 2.083 310 L HA -0.199 4.141 4.340 0.001 0.000 0.209 310 L C 2.548 179.342 176.870 -0.126 0.000 1.083 310 L CA 1.409 56.092 54.840 -0.261 0.000 0.752 310 L CB -0.507 41.172 42.059 -0.633 0.000 0.899 310 L HN 0.381 nan 8.230 nan 0.000 0.433 311 E N -0.025 120.152 120.200 -0.038 0.000 2.110 311 E HA -0.217 4.133 4.350 0.001 0.000 0.193 311 E C 2.259 178.822 176.600 -0.062 0.000 0.988 311 E CA 1.230 57.646 56.400 0.027 0.000 0.804 311 E CB -0.040 29.687 29.700 0.046 0.000 0.745 311 E HN 0.480 nan 8.360 nan 0.000 0.458 312 A N 0.544 123.295 122.820 -0.116 0.000 1.873 312 A HA -0.148 4.172 4.320 0.001 0.000 0.215 312 A C 2.133 179.616 177.584 -0.168 0.000 1.186 312 A CA 0.977 52.926 52.037 -0.148 0.000 0.616 312 A CB -0.649 18.247 19.000 -0.174 0.000 0.823 312 A HN 0.207 nan 8.150 nan 0.000 0.442 313 L N -0.509 120.586 121.223 -0.213 0.000 2.079 313 L HA -0.179 4.162 4.340 0.001 0.000 0.210 313 L C 2.815 179.597 176.870 -0.147 0.000 1.081 313 L CA 1.139 55.834 54.840 -0.241 0.000 0.752 313 L CB -0.898 40.969 42.059 -0.320 0.000 0.896 313 L HN 0.508 nan 8.230 nan 0.000 0.433 314 G N -0.378 108.363 108.800 -0.099 0.000 2.440 314 G HA2 -0.251 3.709 3.960 0.001 0.000 0.218 314 G HA3 -0.251 3.709 3.960 0.001 0.000 0.218 314 G C 1.169 176.002 174.900 -0.111 0.000 1.154 314 G CA 0.979 46.038 45.100 -0.067 0.000 0.767 314 G HN 0.342 nan 8.290 nan 0.000 0.552 315 D N 0.299 120.626 120.400 -0.121 0.000 2.234 315 D HA -0.002 4.638 4.640 0.001 0.000 0.205 315 D C 2.467 178.702 176.300 -0.107 0.000 0.962 315 D CA 0.066 53.986 54.000 -0.133 0.000 0.855 315 D CB 0.145 40.864 40.800 -0.134 0.000 0.951 315 D HN 0.210 nan 8.370 nan 0.000 0.500 316 I N 1.343 121.849 120.570 -0.107 0.000 2.286 316 I HA -0.153 4.018 4.170 0.001 0.000 0.245 316 I C 2.396 178.471 176.117 -0.071 0.000 1.104 316 I CA 0.852 62.100 61.300 -0.088 0.000 1.397 316 I CB -0.803 37.131 38.000 -0.109 0.000 1.072 316 I HN 0.016 nan 8.210 nan 0.000 0.417 317 E N 1.765 121.919 120.200 -0.077 0.000 2.058 317 E HA -0.223 4.127 4.350 0.001 0.000 0.194 317 E C 2.299 178.873 176.600 -0.043 0.000 0.997 317 E CA 1.564 57.933 56.400 -0.052 0.000 0.801 317 E CB -0.229 29.441 29.700 -0.050 0.000 0.746 317 E HN 0.462 nan 8.360 nan 0.000 0.450 318 I N 0.862 121.388 120.570 -0.074 0.000 2.142 318 I HA -0.299 3.872 4.170 0.001 0.000 0.240 318 I C 2.690 178.797 176.117 -0.017 0.000 1.078 318 I CA 1.222 62.483 61.300 -0.066 0.000 1.343 318 I CB -0.500 37.379 38.000 -0.202 0.000 1.046 318 I HN 0.108 nan 8.210 nan 0.000 0.405 319 A N 1.032 123.830 122.820 -0.036 0.000 1.873 319 A HA -0.217 4.104 4.320 0.001 0.000 0.218 319 A C 2.301 179.867 177.584 -0.029 0.000 1.193 319 A CA 1.658 53.678 52.037 -0.030 0.000 0.629 319 A CB -1.082 17.895 19.000 -0.038 0.000 0.826 319 A HN 0.407 nan 8.150 nan 0.000 0.447 320 L N -0.711 120.498 121.223 -0.023 0.000 2.127 320 L HA -0.222 4.118 4.340 0.001 0.000 0.211 320 L C 2.662 179.539 176.870 0.011 0.000 1.089 320 L CA 1.928 56.762 54.840 -0.010 0.000 0.757 320 L CB -0.384 41.671 42.059 -0.007 0.000 0.899 320 L HN 0.512 nan 8.230 nan 0.000 0.434 321 K N 0.677 121.088 120.400 0.019 0.000 2.103 321 K HA -0.188 4.132 4.320 0.001 0.000 0.204 321 K C 2.219 178.853 176.600 0.057 0.000 1.052 321 K CA 0.990 57.301 56.287 0.040 0.000 0.945 321 K CB -0.032 32.497 32.500 0.049 0.000 0.722 321 K HN 0.227 nan 8.250 nan 0.000 0.443 322 L N 1.479 122.734 121.223 0.053 0.000 2.042 322 L HA -0.099 4.241 4.340 0.001 0.000 0.210 322 L C 0.382 177.319 176.870 0.111 0.000 1.076 322 L CA 0.998 55.883 54.840 0.074 0.000 0.749 322 L CB 0.008 42.093 42.059 0.043 0.000 0.893 322 L HN -0.106 nan 8.230 nan 0.000 0.432 323 V N 1.993 121.949 119.914 0.070 0.000 2.266 323 V HA 0.072 4.192 4.120 0.001 0.000 0.240 323 V C 0.123 176.304 176.094 0.144 0.000 1.225 323 V CA 0.286 62.697 62.300 0.185 0.000 1.237 323 V CB -0.539 31.340 31.823 0.094 0.000 1.343 323 V HN 0.300 nan 8.190 nan 0.000 0.496 332 H N 3.967 123.017 119.070 -0.034 0.000 2.764 332 H HA 0.216 4.772 4.556 0.000 0.000 0.341 332 H C -1.788 173.496 175.328 -0.074 0.000 1.072 332 H CA -1.433 54.591 56.048 -0.040 0.000 1.444 332 H CB 1.220 30.965 29.762 -0.030 0.000 1.458 332 H HN 0.318 nan 8.280 nan 0.000 0.572 333 P HA -0.188 nan 4.420 nan 0.000 0.210 333 P C 1.913 179.173 177.300 -0.068 0.000 1.185 333 P CA 1.303 64.428 63.100 0.043 0.000 0.924 333 P CB 0.261 31.994 31.700 0.055 0.000 0.786 334 L N -0.700 120.598 121.223 0.125 0.000 1.971 334 L HA -0.264 4.076 4.340 0.001 0.000 0.215 334 L C 2.093 178.945 176.870 -0.029 0.000 1.072 334 L CA 1.999 56.864 54.840 0.042 0.000 0.758 334 L CB -1.434 40.620 42.059 -0.008 0.000 0.889 334 L HN -0.031 nan 8.230 nan 0.000 0.433 335 D N -0.556 119.754 120.400 -0.150 0.000 2.170 335 D HA -0.302 4.339 4.640 0.001 0.000 0.193 335 D C 2.142 178.456 176.300 0.024 0.000 1.004 335 D CA 1.519 55.472 54.000 -0.080 0.000 0.860 335 D CB -0.148 40.580 40.800 -0.121 0.000 0.931 335 D HN 0.370 nan 8.370 nan 0.000 0.448 336 Q N -0.591 119.184 119.800 -0.042 0.000 2.050 336 Q HA -0.233 4.107 4.340 0.001 0.000 0.202 336 Q C 1.821 177.817 176.000 -0.006 0.000 0.980 336 Q CA 1.275 57.041 55.803 -0.063 0.000 0.840 336 Q CB 0.037 28.684 28.738 -0.153 0.000 0.898 336 Q HN 0.487 nan 8.270 nan 0.000 0.424 337 H N -0.849 118.260 119.070 0.066 0.000 2.321 337 H HA -0.170 4.386 4.556 0.000 0.000 0.300 337 H C 1.826 177.183 175.328 0.049 0.000 1.087 337 H CA 1.575 57.656 56.048 0.055 0.000 1.319 337 H CB -0.923 28.881 29.762 0.068 0.000 1.379 337 H HN 0.411 nan 8.280 nan 0.000 0.501 338 Y N 1.943 122.294 120.300 0.084 0.000 2.228 338 Y HA -0.267 4.284 4.550 0.001 0.000 0.285 338 Y C 2.831 178.709 175.900 -0.038 0.000 1.178 338 Y CA 1.771 59.878 58.100 0.010 0.000 1.202 338 Y CB -0.103 38.343 38.460 -0.023 0.000 0.974 338 Y HN 0.013 nan 8.280 nan 0.000 0.527 339 R N 0.115 120.581 120.500 -0.057 0.000 2.057 339 R HA -0.138 4.203 4.340 0.001 0.000 0.229 339 R C 1.801 177.890 176.300 -0.352 0.000 1.136 339 R CA 1.365 57.337 56.100 -0.213 0.000 0.952 339 R CB -0.410 29.830 30.300 -0.100 0.000 0.848 339 R HN 0.365 nan 8.270 nan 0.000 0.430 340 N N 1.192 119.795 118.700 -0.161 0.000 2.493 340 N HA -0.184 4.556 4.740 0.001 0.000 0.191 340 N C 1.667 177.138 175.510 -0.066 0.000 1.041 340 N CA 0.909 53.904 53.050 -0.092 0.000 0.904 340 N CB -0.080 38.444 38.487 0.063 0.000 0.948 340 N HN 0.363 nan 8.380 nan 0.000 0.446 341 L N -0.388 120.748 121.223 -0.146 0.000 2.270 341 L HA 0.003 4.343 4.340 0.001 0.000 0.210 341 L C 0.238 177.090 176.870 -0.030 0.000 1.104 341 L CA 0.404 55.198 54.840 -0.077 0.000 0.804 341 L CB -0.343 41.631 42.059 -0.142 0.000 0.937 341 L HN 0.304 nan 8.230 nan 0.000 0.450 342 H N -1.588 117.387 119.070 -0.159 0.000 2.776 342 H HA -0.215 4.341 4.556 0.001 0.000 0.300 342 H C -0.136 175.110 175.328 -0.136 0.000 1.161 342 H CA 0.760 56.728 56.048 -0.133 0.000 1.147 342 H CB -1.703 28.006 29.762 -0.089 0.000 1.366 342 H HN 0.360 nan 8.280 nan 0.000 0.397 343 C N 0.653 119.864 119.300 -0.149 0.000 2.535 343 C HA 0.763 5.224 4.460 0.001 0.000 0.319 343 C C 0.012 174.870 174.990 -0.220 0.000 1.171 343 C CA 0.144 59.094 59.018 -0.113 0.000 1.394 343 C CB 1.049 28.760 27.740 -0.049 0.000 1.990 343 C HN 0.622 nan 8.230 nan 0.000 0.466 344 A N 5.749 128.526 122.820 -0.072 0.000 2.292 344 A HA 0.810 5.130 4.320 0.001 0.000 0.319 344 A C -1.041 176.634 177.584 0.151 0.000 1.206 344 A CA -0.355 51.712 52.037 0.051 0.000 0.835 344 A CB 0.416 19.460 19.000 0.073 0.000 1.164 344 A HN 0.906 nan 8.150 nan 0.000 0.505 345 L N 3.596 125.012 121.223 0.322 0.000 2.401 345 L HA 0.412 4.752 4.340 0.001 0.000 0.263 345 L C -0.081 176.961 176.870 0.287 0.000 1.004 345 L CA -0.431 54.578 54.840 0.281 0.000 0.881 345 L CB 1.243 43.442 42.059 0.233 0.000 1.219 345 L HN 0.884 nan 8.230 nan 0.000 0.441 346 R N 1.977 122.612 120.500 0.225 0.000 2.215 346 R HA 0.557 4.897 4.340 0.001 0.000 0.337 346 R C -2.755 173.619 176.300 0.124 0.000 1.010 346 R CA -1.922 54.270 56.100 0.152 0.000 0.871 346 R CB 0.186 30.542 30.300 0.093 0.000 1.134 346 R HN 0.135 nan 8.270 nan 0.000 0.477 347 P HA -0.176 nan 4.420 nan 0.000 0.263 347 P C -0.651 176.534 177.300 -0.192 0.000 1.168 347 P CA 0.106 63.082 63.100 -0.207 0.000 0.759 347 P CB 0.365 31.923 31.700 -0.238 0.000 0.782 348 L N 3.475 124.545 121.223 -0.256 0.000 2.421 348 L HA 0.260 4.600 4.340 0.001 0.000 0.263 348 L C 0.552 177.203 176.870 -0.366 0.000 1.122 348 L CA 0.120 54.852 54.840 -0.179 0.000 0.804 348 L CB 0.479 42.517 42.059 -0.035 0.000 1.150 348 L HN 0.298 nan 8.230 nan 0.000 0.457 349 D N 1.263 121.501 120.400 -0.270 0.000 2.380 349 D HA 0.028 4.668 4.640 0.001 0.000 0.230 349 D C 0.958 176.993 176.300 -0.440 0.000 1.154 349 D CA -0.177 53.624 54.000 -0.332 0.000 0.859 349 D CB 0.449 41.148 40.800 -0.169 0.000 1.045 349 D HN 0.467 nan 8.370 nan 0.000 0.495 350 H N 2.534 121.234 119.070 -0.617 0.000 2.523 350 H HA -0.149 4.408 4.556 0.001 0.000 0.296 350 H C 1.122 176.099 175.328 -0.585 0.000 1.106 350 H CA 1.007 56.346 56.048 -1.182 0.000 1.230 350 H CB 0.526 29.717 29.762 -0.952 0.000 1.359 350 H HN 0.591 nan 8.280 nan 0.000 0.552 351 E N 0.805 120.887 120.200 -0.195 0.000 2.086 351 E HA -0.040 4.311 4.350 0.001 0.000 0.190 351 E C 1.331 177.922 176.600 -0.015 0.000 0.975 351 E CA 0.371 56.727 56.400 -0.074 0.000 0.813 351 E CB -0.259 29.403 29.700 -0.063 0.000 0.768 351 E HN 0.357 nan 8.360 nan 0.000 0.457 352 S N 2.433 118.116 115.700 -0.028 0.000 2.574 352 S HA -0.168 4.303 4.470 0.001 0.000 0.302 352 S C 1.109 175.743 174.600 0.058 0.000 1.270 352 S CA 0.503 58.711 58.200 0.013 0.000 1.040 352 S CB 0.415 63.619 63.200 0.007 0.000 0.767 352 S HN 0.332 nan 8.310 nan 0.000 0.494 353 N N 2.374 121.093 118.700 0.031 0.000 2.223 353 N HA -0.200 4.540 4.740 0.001 0.000 0.185 353 N C 1.357 176.875 175.510 0.013 0.000 1.016 353 N CA 1.841 54.908 53.050 0.027 0.000 0.863 353 N CB -0.363 38.130 38.487 0.010 0.000 0.983 353 N HN 0.871 nan 8.380 nan 0.000 0.429 354 E N 0.029 120.224 120.200 -0.007 0.000 2.038 354 E HA -0.192 4.159 4.350 0.001 0.000 0.195 354 E C 1.788 178.314 176.600 -0.123 0.000 1.000 354 E CA 1.379 57.724 56.400 -0.091 0.000 0.803 354 E CB -0.418 29.220 29.700 -0.103 0.000 0.750 354 E HN 0.339 nan 8.360 nan 0.000 0.448 355 F N 2.061 121.910 119.950 -0.168 0.000 2.065 355 F HA -0.279 4.248 4.527 0.000 0.000 0.298 355 F C 2.006 177.763 175.800 -0.072 0.000 1.112 355 F CA 1.789 59.709 58.000 -0.134 0.000 1.212 355 F CB 0.003 38.954 39.000 -0.082 0.000 0.975 355 F HN -0.168 nan 8.300 nan 0.000 0.476 356 K N -0.211 120.280 120.400 0.152 0.000 2.044 356 K HA -0.210 4.110 4.320 0.001 0.000 0.210 356 K C 1.917 178.494 176.600 -0.039 0.000 1.049 356 K CA 2.047 58.380 56.287 0.077 0.000 0.927 356 K CB -0.718 31.833 32.500 0.086 0.000 0.713 356 K HN 0.226 nan 8.250 nan 0.000 0.443 357 V N 1.771 121.648 119.914 -0.061 0.000 2.295 357 V HA -0.250 3.871 4.120 0.001 0.000 0.246 357 V C 2.230 178.283 176.094 -0.069 0.000 1.049 357 V CA 1.699 63.961 62.300 -0.064 0.000 1.024 357 V CB -0.513 31.254 31.823 -0.093 0.000 0.648 357 V HN 0.282 nan 8.190 nan 0.000 0.447 358 I N 0.239 120.696 120.570 -0.188 0.000 2.151 358 I HA -0.287 3.884 4.170 0.001 0.000 0.243 358 I C 2.758 178.827 176.117 -0.080 0.000 1.080 358 I CA 2.006 63.208 61.300 -0.162 0.000 1.339 358 I CB -0.504 37.262 38.000 -0.390 0.000 1.039 358 I HN 0.340 nan 8.210 nan 0.000 0.409 359 S N -0.008 115.532 115.700 -0.266 0.000 2.356 359 S HA -0.279 4.191 4.470 0.001 0.000 0.223 359 S C 2.068 176.659 174.600 -0.016 0.000 1.032 359 S CA 1.749 59.831 58.200 -0.197 0.000 1.005 359 S CB -0.228 62.816 63.200 -0.259 0.000 0.867 359 S HN 0.464 nan 8.310 nan 0.000 0.449 360 Q N -1.179 118.634 119.800 0.021 0.000 2.084 360 Q HA -0.181 4.159 4.340 0.001 0.000 0.202 360 Q C 1.965 178.076 176.000 0.184 0.000 0.978 360 Q CA 1.708 57.558 55.803 0.079 0.000 0.844 360 Q CB -0.355 28.421 28.738 0.063 0.000 0.898 360 Q HN 0.728 nan 8.270 nan 0.000 0.426 361 Y N 0.904 121.247 120.300 0.072 0.000 2.133 361 Y HA -0.241 4.309 4.550 0.001 0.000 0.287 361 Y C 1.938 178.028 175.900 0.315 0.000 1.134 361 Y CA 1.367 59.578 58.100 0.184 0.000 1.133 361 Y CB -0.773 37.772 38.460 0.141 0.000 0.987 361 Y HN 0.276 nan 8.280 nan 0.000 0.502 362 L N 0.665 122.080 121.223 0.321 0.000 2.021 362 L HA -0.270 4.070 4.340 0.001 0.000 0.215 362 L C 2.109 178.933 176.870 -0.078 0.000 1.074 362 L CA 2.189 57.035 54.840 0.011 0.000 0.760 362 L CB -0.988 41.060 42.059 -0.019 0.000 0.889 362 L HN 0.272 nan 8.230 nan 0.000 0.433 363 Q N -0.588 119.222 119.800 0.016 0.000 2.096 363 Q HA -0.046 4.295 4.340 0.001 0.000 0.197 363 Q C 2.431 178.468 176.000 0.061 0.000 0.964 363 Q CA 1.574 57.397 55.803 0.034 0.000 0.838 363 Q CB -0.581 28.171 28.738 0.022 0.000 0.906 363 Q HN 0.787 nan 8.270 nan 0.000 0.444 364 S N 0.303 116.057 115.700 0.090 0.000 2.507 364 S HA -0.067 4.403 4.470 0.001 0.000 0.235 364 S C 1.574 176.244 174.600 0.117 0.000 0.988 364 S CA 1.324 59.582 58.200 0.097 0.000 0.944 364 S CB -0.395 62.878 63.200 0.122 0.000 0.762 364 S HN 0.395 nan 8.310 nan 0.000 0.526 365 T N -2.013 112.606 114.554 0.109 0.000 3.228 365 T HA 0.277 4.627 4.350 0.001 0.000 0.278 365 T C -0.057 174.626 174.700 -0.028 0.000 1.014 365 T CA -0.649 61.499 62.100 0.080 0.000 0.904 365 T CB -0.824 68.132 68.868 0.146 0.000 1.110 365 T HN 0.623 nan 8.240 nan 0.000 0.541 366 H N 1.985 120.987 119.070 -0.113 0.000 2.934 366 H HA 0.606 5.162 4.556 0.000 0.000 0.273 366 H C 0.685 175.960 175.328 -0.087 0.000 1.121 366 H CA -0.707 55.265 56.048 -0.127 0.000 1.451 366 H CB 0.235 29.944 29.762 -0.089 0.000 1.469 366 H HN 0.517 nan 8.280 nan 0.000 0.476 367 A N 6.223 129.121 122.820 0.131 0.000 2.531 367 A HA 0.053 4.374 4.320 0.001 0.000 0.236 367 A C -1.416 176.228 177.584 0.101 0.000 1.062 367 A CA -1.039 51.002 52.037 0.006 0.000 0.760 367 A CB 0.206 19.005 19.000 -0.336 0.000 0.995 367 A HN 0.746 nan 8.150 nan 0.000 0.501 368 P HA -0.110 nan 4.420 nan 0.000 0.215 368 P C 1.539 178.806 177.300 -0.055 0.000 1.157 368 P CA 1.877 64.978 63.100 0.002 0.000 0.868 368 P CB -0.030 31.693 31.700 0.039 0.000 0.788 369 T N -1.600 112.907 114.554 -0.078 0.000 2.896 369 T HA -0.181 4.169 4.350 0.001 0.000 0.270 369 T C 0.207 174.662 174.700 -0.409 0.000 1.104 369 T CA 1.331 63.288 62.100 -0.238 0.000 1.115 369 T CB -1.052 67.686 68.868 -0.217 0.000 0.843 369 T HN 0.404 nan 8.240 nan 0.000 0.523 370 H N 0.291 119.352 119.070 -0.014 0.000 2.486 370 H HA 0.376 4.933 4.556 0.000 0.000 0.239 370 H C 0.748 175.950 175.328 -0.212 0.000 1.480 370 H CA -0.279 55.675 56.048 -0.155 0.000 1.324 370 H CB 0.491 30.109 29.762 -0.239 0.000 1.486 370 H HN 0.092 nan 8.280 nan 0.000 0.544 371 K N 0.865 121.188 120.400 -0.128 0.000 2.358 371 K HA -0.037 4.283 4.320 0.001 0.000 0.197 371 K C 0.667 177.196 176.600 -0.118 0.000 1.025 371 K CA 0.136 56.336 56.287 -0.145 0.000 1.104 371 K CB 0.552 32.989 32.500 -0.104 0.000 0.855 371 K HN 0.607 nan 8.250 nan 0.000 0.531 372 D N 0.725 121.052 120.400 -0.123 0.000 2.392 372 D HA -0.139 4.502 4.640 0.001 0.000 0.228 372 D C 0.187 176.564 176.300 0.128 0.000 1.003 372 D CA 0.621 54.629 54.000 0.014 0.000 0.917 372 D CB -0.228 40.616 40.800 0.073 0.000 0.890 372 D HN 0.208 nan 8.370 nan 0.000 0.532 373 Y N -2.188 118.177 120.300 0.109 0.000 2.779 373 Y HA 0.581 5.131 4.550 0.000 0.000 0.340 373 Y C -1.199 174.743 175.900 0.071 0.000 1.252 373 Y CA -1.571 56.547 58.100 0.031 0.000 1.072 373 Y CB 0.598 39.000 38.460 -0.097 0.000 1.343 373 Y HN -0.246 nan 8.280 nan 0.000 0.450 374 T N 2.678 117.461 114.554 0.383 0.000 2.906 374 T HA 0.722 5.072 4.350 0.001 0.000 0.295 374 T C -0.776 173.991 174.700 0.111 0.000 1.061 374 T CA -0.783 61.469 62.100 0.254 0.000 1.000 374 T CB 1.613 70.516 68.868 0.058 0.000 1.103 374 T HN 0.664 nan 8.240 nan 0.000 0.486 375 M N 2.195 121.820 119.600 0.041 0.000 2.535 375 M HA 0.585 5.065 4.480 0.001 0.000 0.314 375 M C -0.527 175.663 176.300 -0.185 0.000 1.153 375 M CA -0.829 54.330 55.300 -0.235 0.000 0.924 375 M CB 2.449 34.833 32.600 -0.360 0.000 1.710 375 M HN 0.740 nan 8.290 nan 0.000 0.451 376 T N 0.858 115.265 114.554 -0.244 0.000 2.879 376 T HA 0.644 4.994 4.350 0.001 0.000 0.290 376 T C -0.818 173.784 174.700 -0.163 0.000 0.993 376 T CA -1.100 60.909 62.100 -0.152 0.000 0.975 376 T CB 0.764 69.567 68.868 -0.108 0.000 0.981 376 T HN 0.428 nan 8.240 nan 0.000 0.439 377 L N 2.596 123.759 121.223 -0.100 0.000 2.278 377 L HA 0.480 4.820 4.340 0.001 0.000 0.287 377 L C 0.956 177.842 176.870 0.026 0.000 1.072 377 L CA -0.684 54.124 54.840 -0.053 0.000 0.819 377 L CB -0.627 41.411 42.059 -0.036 0.000 1.176 377 L HN 0.700 nan 8.230 nan 0.000 0.435 378 L N 0.501 121.737 121.223 0.020 0.000 2.418 378 L HA 0.282 4.623 4.340 0.001 0.000 0.218 378 L C 0.337 177.281 176.870 0.123 0.000 1.125 378 L CA 0.651 55.515 54.840 0.041 0.000 0.835 378 L CB -0.258 41.822 42.059 0.036 0.000 0.953 378 L HN 0.766 nan 8.230 nan 0.000 0.454 379 D N -2.190 118.324 120.400 0.191 0.000 2.804 379 D HA 0.365 5.005 4.640 0.001 0.000 0.309 379 D C -1.565 174.836 176.300 0.168 0.000 1.311 379 D CA -0.207 53.920 54.000 0.212 0.000 0.765 379 D CB 2.465 43.233 40.800 -0.052 0.000 1.293 379 D HN -0.381 nan 8.370 nan 0.000 0.434 380 V N 1.980 121.890 119.914 -0.008 0.000 2.614 380 V HA 0.350 4.470 4.120 0.001 0.000 0.281 380 V C -1.005 175.046 176.094 -0.072 0.000 1.031 380 V CA -0.621 61.716 62.300 0.061 0.000 0.899 380 V CB 0.921 32.807 31.823 0.106 0.000 1.037 380 V HN 0.343 nan 8.190 nan 0.000 0.456 381 F N 1.944 121.950 119.950 0.094 0.000 2.394 381 F HA 0.476 5.003 4.527 0.000 0.000 0.340 381 F C 0.766 176.651 175.800 0.142 0.000 1.105 381 F CA -0.537 57.515 58.000 0.087 0.000 1.124 381 F CB 1.051 40.082 39.000 0.051 0.000 1.145 381 F HN 0.422 nan 8.300 nan 0.000 0.505 382 E N 2.567 122.950 120.200 0.305 0.000 2.259 382 E HA 0.382 4.732 4.350 0.001 0.000 0.281 382 E C -1.108 175.566 176.600 0.123 0.000 1.037 382 E CA -0.398 56.140 56.400 0.229 0.000 0.854 382 E CB 1.102 30.912 29.700 0.183 0.000 1.051 382 E HN 0.424 nan 8.360 nan 0.000 0.409 383 V N 3.820 123.745 119.914 0.018 0.000 2.617 383 V HA 0.291 4.411 4.120 0.001 0.000 0.298 383 V C -0.112 175.953 176.094 -0.049 0.000 1.048 383 V CA -0.444 61.859 62.300 0.006 0.000 0.964 383 V CB 1.491 33.317 31.823 0.004 0.000 1.004 383 V HN 0.766 nan 8.190 nan 0.000 0.466 384 E N 2.513 122.702 120.200 -0.017 0.000 2.768 384 E HA 0.348 4.698 4.350 0.001 0.000 0.290 384 E C -0.836 175.753 176.600 -0.019 0.000 1.100 384 E CA -0.622 55.759 56.400 -0.032 0.000 0.768 384 E CB 0.825 30.517 29.700 -0.015 0.000 1.501 384 E HN 0.557 nan 8.360 nan 0.000 0.384 385 K N 2.543 122.932 120.400 -0.019 0.000 2.276 385 K HA 0.162 4.482 4.320 0.001 0.000 0.283 385 K C -0.430 176.167 176.600 -0.005 0.000 1.044 385 K CA -0.435 55.850 56.287 -0.003 0.000 0.944 385 K CB 0.902 33.409 32.500 0.012 0.000 1.012 385 K HN 0.505 nan 8.250 nan 0.000 0.472 386 E N 2.909 123.111 120.200 0.003 0.000 2.493 386 E HA 0.093 4.443 4.350 0.001 0.000 0.255 386 E C 0.444 177.037 176.600 -0.013 0.000 0.999 386 E CA 1.188 57.587 56.400 -0.001 0.000 0.934 386 E CB -0.178 29.529 29.700 0.012 0.000 0.940 386 E HN 0.835 nan 8.360 nan 0.000 0.473 387 G N 4.180 112.974 108.800 -0.010 0.000 2.217 387 G HA2 -0.318 3.643 3.960 0.001 0.000 0.246 387 G HA3 -0.318 3.643 3.960 0.001 0.000 0.246 387 G C 0.751 175.657 174.900 0.011 0.000 0.990 387 G CA 0.390 45.486 45.100 -0.007 0.000 0.627 387 G HN 0.659 nan 8.290 nan 0.000 0.522 388 E N 0.335 120.543 120.200 0.013 0.000 2.112 388 E HA 0.001 4.351 4.350 0.001 0.000 0.190 388 E C 2.207 178.843 176.600 0.059 0.000 0.979 388 E CA 1.065 57.489 56.400 0.040 0.000 0.814 388 E CB -0.060 29.650 29.700 0.017 0.000 0.762 388 E HN 0.530 nan 8.360 nan 0.000 0.460 389 K N 1.363 121.769 120.400 0.010 0.000 2.020 389 K HA -0.248 4.073 4.320 0.001 0.000 0.212 389 K C 1.914 178.550 176.600 0.060 0.000 1.050 389 K CA 1.894 58.184 56.287 0.006 0.000 0.929 389 K CB 0.115 32.601 32.500 -0.023 0.000 0.714 389 K HN -0.073 nan 8.250 nan 0.000 0.443 390 E N 0.200 120.423 120.200 0.038 0.000 2.031 390 E HA -0.154 4.197 4.350 0.001 0.000 0.193 390 E C 1.884 178.511 176.600 0.045 0.000 0.994 390 E CA 1.585 58.005 56.400 0.033 0.000 0.800 390 E CB -0.352 29.356 29.700 0.013 0.000 0.752 390 E HN 0.453 nan 8.360 nan 0.000 0.447 391 A N 0.231 123.080 122.820 0.049 0.000 2.014 391 A HA -0.091 4.229 4.320 0.001 0.000 0.218 391 A C 1.939 179.550 177.584 0.046 0.000 1.163 391 A CA 0.679 52.738 52.037 0.035 0.000 0.652 391 A CB -0.796 18.220 19.000 0.027 0.000 0.808 391 A HN 0.291 nan 8.150 nan 0.000 0.449 392 F N 1.163 121.089 119.950 -0.041 0.000 2.135 392 F HA -0.317 4.211 4.527 0.001 0.000 0.300 392 F C 1.208 176.975 175.800 -0.055 0.000 1.074 392 F CA 2.387 60.356 58.000 -0.052 0.000 1.262 392 F CB -0.294 38.666 39.000 -0.065 0.000 1.013 392 F HN 0.585 nan 8.300 nan 0.000 0.489 393 R N 0.186 120.548 120.500 -0.231 0.000 2.650 393 R HA -0.175 4.165 4.340 0.001 0.000 0.315 393 R C -0.118 175.915 176.300 -0.444 0.000 0.986 393 R CA 1.045 56.950 56.100 -0.324 0.000 0.744 393 R CB -2.488 27.613 30.300 -0.332 0.000 2.072 393 R HN 0.487 nan 8.270 nan 0.000 0.477 394 E N 2.246 122.365 120.200 -0.135 0.000 2.511 394 E HA -0.118 4.232 4.350 0.001 0.000 0.196 394 E C 0.634 177.188 176.600 -0.077 0.000 1.066 394 E CA 0.922 57.312 56.400 -0.017 0.000 0.871 394 E CB 0.078 29.823 29.700 0.075 0.000 0.863 394 E HN 0.870 nan 8.360 nan 0.000 0.520 395 D N 0.650 120.973 120.400 -0.129 0.000 2.317 395 D HA -0.096 4.544 4.640 0.001 0.000 0.211 395 D C 0.865 177.076 176.300 -0.149 0.000 0.966 395 D CA 0.195 54.127 54.000 -0.113 0.000 0.876 395 D CB 0.092 40.830 40.800 -0.104 0.000 0.927 395 D HN 0.152 nan 8.370 nan 0.000 0.519 396 L N 1.162 122.255 121.223 -0.217 0.000 2.375 396 L HA 0.331 4.671 4.340 0.001 0.000 0.271 396 L C -1.941 174.829 176.870 -0.166 0.000 1.107 396 L CA -1.901 52.782 54.840 -0.261 0.000 0.806 396 L CB 0.972 42.802 42.059 -0.381 0.000 1.146 396 L HN -0.212 nan 8.230 nan 0.000 0.447 397 P HA 0.130 nan 4.420 nan 0.000 0.293 397 P C -0.569 176.693 177.300 -0.063 0.000 1.298 397 P CA -0.499 62.559 63.100 -0.070 0.000 0.757 397 P CB 0.275 31.951 31.700 -0.040 0.000 1.262 398 N N -1.211 117.468 118.700 -0.034 0.000 2.707 398 N HA -0.223 4.517 4.740 0.001 0.000 0.253 398 N C -0.223 175.239 175.510 -0.080 0.000 0.998 398 N CA 0.672 53.698 53.050 -0.040 0.000 0.751 398 N CB -1.136 37.349 38.487 -0.003 0.000 0.920 398 N HN 0.389 nan 8.380 nan 0.000 0.539 399 R N 0.861 121.317 120.500 -0.073 0.000 2.248 399 R HA 0.179 4.519 4.340 0.001 0.000 0.337 399 R C 0.165 176.378 176.300 -0.145 0.000 1.085 399 R CA 0.026 56.091 56.100 -0.058 0.000 0.934 399 R CB 0.296 30.599 30.300 0.005 0.000 1.034 399 R HN 0.032 nan 8.270 nan 0.000 0.465 400 M N 4.396 123.868 119.600 -0.214 0.000 2.644 400 M HA 0.299 4.779 4.480 0.001 0.000 0.316 400 M C -0.908 175.183 176.300 -0.349 0.000 1.200 400 M CA -1.380 53.725 55.300 -0.325 0.000 0.944 400 M CB 1.390 33.735 32.600 -0.425 0.000 1.691 400 M HN 0.372 nan 8.290 nan 0.000 0.471 401 L N 3.445 124.441 121.223 -0.378 0.000 2.264 401 L HA 0.574 4.914 4.340 0.001 0.000 0.287 401 L C -1.360 175.302 176.870 -0.347 0.000 1.039 401 L CA 0.126 54.756 54.840 -0.351 0.000 0.829 401 L CB 0.118 41.970 42.059 -0.345 0.000 1.211 401 L HN 0.579 nan 8.230 nan 0.000 0.427 402 L N 3.347 124.373 121.223 -0.328 0.000 2.323 402 L HA 0.518 4.859 4.340 0.001 0.000 0.265 402 L C -0.825 176.051 176.870 0.009 0.000 1.012 402 L CA -0.853 53.866 54.840 -0.201 0.000 0.820 402 L CB 1.648 43.579 42.059 -0.214 0.000 1.334 402 L HN 0.493 nan 8.230 nan 0.000 0.427 403 W N -0.253 121.241 121.300 0.323 0.000 2.161 403 W HA 0.416 5.076 4.660 0.001 0.000 0.344 403 W C -0.040 176.776 176.519 0.494 0.000 1.262 403 W CA 0.265 57.803 57.345 0.323 0.000 1.270 403 W CB 0.459 30.008 29.460 0.147 0.000 1.126 403 W HN 0.409 nan 8.180 nan 0.000 0.598 404 H N -0.073 119.357 119.070 0.600 0.000 3.128 404 H HA 0.448 5.004 4.556 0.001 0.000 0.336 404 H C -0.375 175.201 175.328 0.413 0.000 1.026 404 H CA -0.390 55.879 56.048 0.368 0.000 1.376 404 H CB 0.724 30.627 29.762 0.235 0.000 1.882 404 H HN 0.536 nan 8.280 nan 0.000 0.479 405 G N 1.957 110.731 108.800 -0.044 0.000 2.473 405 G HA2 0.579 4.539 3.960 0.001 0.000 0.321 405 G HA3 0.579 4.539 3.960 0.001 0.000 0.321 405 G C -1.252 173.669 174.900 0.035 0.000 1.200 405 G CA -0.408 44.821 45.100 0.215 0.000 0.963 405 G HN 0.646 nan 8.290 nan 0.000 0.483 406 S N -1.050 114.783 115.700 0.221 0.000 2.595 406 S HA 0.495 4.965 4.470 0.001 0.000 0.270 406 S C -0.488 174.183 174.600 0.119 0.000 1.145 406 S CA -0.798 57.382 58.200 -0.033 0.000 0.825 406 S CB 1.105 63.978 63.200 -0.544 0.000 1.107 406 S HN 0.716 nan 8.310 nan 0.000 0.461 407 R N 1.510 122.049 120.500 0.065 0.000 2.738 407 R HA 0.309 4.650 4.340 0.001 0.000 0.268 407 R C 1.402 177.783 176.300 0.135 0.000 1.062 407 R CA -0.160 56.029 56.100 0.148 0.000 1.158 407 R CB 0.112 30.466 30.300 0.091 0.000 1.046 407 R HN 0.594 nan 8.270 nan 0.000 0.493 408 L N 0.742 122.132 121.223 0.279 0.000 1.990 408 L HA -0.272 4.069 4.340 0.001 0.000 0.213 408 L C 2.003 179.025 176.870 0.254 0.000 1.072 408 L CA 1.650 56.727 54.840 0.395 0.000 0.755 408 L CB -0.415 41.795 42.059 0.253 0.000 0.889 408 L HN 0.678 nan 8.230 nan 0.000 0.432 409 S N -0.144 115.618 115.700 0.102 0.000 2.584 409 S HA -0.089 4.382 4.470 0.001 0.000 0.240 409 S C 1.448 176.029 174.600 -0.032 0.000 0.975 409 S CA 0.634 58.855 58.200 0.035 0.000 0.949 409 S CB -0.365 62.834 63.200 -0.003 0.000 0.761 409 S HN 0.438 nan 8.310 nan 0.000 0.536 410 N N -0.021 118.605 118.700 -0.124 0.000 2.409 410 N HA 0.049 4.789 4.740 0.001 0.000 0.174 410 N C 1.078 176.434 175.510 -0.256 0.000 1.037 410 N CA 0.375 53.275 53.050 -0.251 0.000 0.898 410 N CB -0.179 38.066 38.487 -0.403 0.000 1.010 410 N HN 0.544 nan 8.380 nan 0.000 0.445 411 W N 1.520 122.846 121.300 0.043 0.000 2.331 411 W HA -0.120 4.540 4.660 0.000 0.000 0.291 411 W C 2.139 178.674 176.519 0.026 0.000 1.214 411 W CA 0.287 57.659 57.345 0.045 0.000 1.228 411 W CB -0.460 29.029 29.460 0.048 0.000 1.135 411 W HN -0.177 nan 8.180 nan 0.000 0.537 412 V N 0.495 120.524 119.914 0.192 0.000 2.261 412 V HA -0.238 3.882 4.120 0.001 0.000 0.246 412 V C 2.456 178.609 176.094 0.099 0.000 1.047 412 V CA 2.165 64.536 62.300 0.119 0.000 1.015 412 V CB -1.593 30.258 31.823 0.046 0.000 0.642 412 V HN 0.360 nan 8.190 nan 0.000 0.446 413 G N -0.258 108.560 108.800 0.030 0.000 2.442 413 G HA2 -0.233 3.728 3.960 0.001 0.000 0.219 413 G HA3 -0.233 3.728 3.960 0.001 0.000 0.219 413 G C 1.567 176.491 174.900 0.041 0.000 1.141 413 G CA 1.087 46.177 45.100 -0.017 0.000 0.763 413 G HN 0.504 nan 8.290 nan 0.000 0.554 414 I N 0.047 120.642 120.570 0.041 0.000 2.315 414 I HA -0.082 4.088 4.170 0.001 0.000 0.248 414 I C 2.391 178.613 176.117 0.175 0.000 1.117 414 I CA 0.287 61.635 61.300 0.079 0.000 1.404 414 I CB -0.096 37.929 38.000 0.041 0.000 1.071 414 I HN 0.074 nan 8.210 nan 0.000 0.419 415 L N 0.433 121.784 121.223 0.213 0.000 2.072 415 L HA -0.112 4.229 4.340 0.001 0.000 0.205 415 L C 2.849 179.795 176.870 0.127 0.000 1.079 415 L CA 2.047 56.990 54.840 0.172 0.000 0.752 415 L CB -1.421 40.730 42.059 0.153 0.000 0.906 415 L HN 0.323 nan 8.230 nan 0.000 0.436 416 S N -1.570 114.224 115.700 0.156 0.000 2.362 416 S HA -0.146 4.324 4.470 0.001 0.000 0.221 416 S C 1.801 176.477 174.600 0.126 0.000 1.032 416 S CA 0.844 59.138 58.200 0.156 0.000 0.973 416 S CB -0.545 62.786 63.200 0.219 0.000 0.849 416 S HN 0.475 nan 8.310 nan 0.000 0.465 417 H N 1.762 120.850 119.070 0.029 0.000 2.575 417 H HA 0.509 5.066 4.556 0.001 0.000 0.267 417 H C 1.404 176.740 175.328 0.014 0.000 0.966 417 H CA 0.057 56.114 56.048 0.014 0.000 1.165 417 H CB -0.087 29.678 29.762 0.005 0.000 1.433 417 H HN 0.692 nan 8.280 nan 0.000 0.544 418 G N 0.328 109.212 108.800 0.140 0.000 2.855 418 G HA2 -0.266 3.694 3.960 0.001 0.000 0.352 418 G HA3 -0.266 3.694 3.960 0.001 0.000 0.352 418 G C -0.512 174.426 174.900 0.062 0.000 1.415 418 G CA -0.492 44.663 45.100 0.092 0.000 0.871 418 G HN 0.254 nan 8.290 nan 0.000 0.543 419 L N 1.318 122.555 121.223 0.025 0.000 2.367 419 L HA 0.557 4.897 4.340 0.001 0.000 0.275 419 L C 1.320 178.182 176.870 -0.014 0.000 1.129 419 L CA -0.308 54.501 54.840 -0.052 0.000 0.839 419 L CB 0.549 42.523 42.059 -0.142 0.000 1.133 419 L HN 0.834 nan 8.230 nan 0.000 0.453 420 R N 2.288 122.776 120.500 -0.021 0.000 2.808 420 R HA 0.661 5.001 4.340 0.001 0.000 0.272 420 R C -1.090 175.202 176.300 -0.014 0.000 0.995 420 R CA -0.901 55.197 56.100 -0.002 0.000 0.917 420 R CB 1.211 31.523 30.300 0.019 0.000 1.217 420 R HN 0.222 nan 8.270 nan 0.000 0.471 421 V N 1.250 121.153 119.914 -0.017 0.000 3.096 421 V HA 0.225 4.345 4.120 0.001 0.000 0.306 421 V C 1.018 177.068 176.094 -0.074 0.000 1.088 421 V CA 0.217 62.493 62.300 -0.039 0.000 1.129 421 V CB 1.018 32.824 31.823 -0.029 0.000 1.014 421 V HN 0.948 nan 8.190 nan 0.000 0.486 422 A N 4.869 127.599 122.820 -0.149 0.000 2.386 422 A HA 0.539 4.859 4.320 0.001 0.000 0.248 422 A C -2.133 175.309 177.584 -0.237 0.000 1.082 422 A CA -1.016 50.893 52.037 -0.213 0.000 0.789 422 A CB -0.438 18.267 19.000 -0.492 0.000 1.025 422 A HN 0.738 nan 8.150 nan 0.000 0.490 423 P HA 0.156 nan 4.420 nan 0.000 0.272 423 P C -1.967 175.186 177.300 -0.245 0.000 1.240 423 P CA -1.078 61.846 63.100 -0.295 0.000 0.791 423 P CB 0.155 31.575 31.700 -0.468 0.000 0.978 424 P HA -0.029 nan 4.420 nan 0.000 0.236 424 P C 0.468 177.721 177.300 -0.079 0.000 1.177 424 P CA 1.047 64.086 63.100 -0.101 0.000 0.773 424 P CB 0.290 31.951 31.700 -0.065 0.000 0.878 425 E N 0.761 120.895 120.200 -0.111 0.000 2.216 425 E HA 0.110 4.460 4.350 0.001 0.000 0.192 425 E C 1.237 177.848 176.600 0.018 0.000 0.988 425 E CA 0.175 56.555 56.400 -0.034 0.000 0.834 425 E CB -0.855 28.846 29.700 0.002 0.000 0.772 425 E HN 0.206 nan 8.360 nan 0.000 0.479 426 A N 2.354 125.127 122.820 -0.078 0.000 2.520 426 A HA 0.195 4.516 4.320 0.001 0.000 0.235 426 A C -2.244 175.464 177.584 0.207 0.000 1.065 426 A CA -1.002 51.130 52.037 0.158 0.000 0.764 426 A CB -0.246 18.823 19.000 0.114 0.000 1.002 426 A HN -0.083 nan 8.150 nan 0.000 0.502 427 P HA 0.128 nan 4.420 nan 0.000 0.276 427 P C 0.757 178.213 177.300 0.261 0.000 1.243 427 P CA -0.370 62.827 63.100 0.161 0.000 0.768 427 P CB 0.582 32.323 31.700 0.068 0.000 0.856 428 I N 4.189 124.878 120.570 0.199 0.000 2.286 428 I HA -0.199 3.972 4.170 0.001 0.000 0.248 428 I C 1.779 178.057 176.117 0.268 0.000 1.115 428 I CA 2.096 63.549 61.300 0.256 0.000 1.392 428 I CB -0.926 37.156 38.000 0.136 0.000 1.065 428 I HN 0.352 nan 8.210 nan 0.000 0.418 429 T N -2.320 112.311 114.554 0.128 0.000 3.155 429 T HA 0.048 4.398 4.350 0.001 0.000 0.264 429 T C 1.600 176.290 174.700 -0.016 0.000 1.160 429 T CA 0.561 62.696 62.100 0.059 0.000 1.075 429 T CB -1.128 67.749 68.868 0.016 0.000 0.921 429 T HN 0.418 nan 8.240 nan 0.000 0.533 430 G N -0.310 108.447 108.800 -0.072 0.000 3.189 430 G HA2 0.330 4.290 3.960 0.001 0.000 0.225 430 G HA3 0.330 4.290 3.960 0.001 0.000 0.225 430 G C -0.532 173.969 174.900 -0.665 0.000 1.159 430 G CA -0.501 44.383 45.100 -0.361 0.000 0.763 430 G HN 0.583 nan 8.290 nan 0.000 0.549 431 Y N -0.613 119.707 120.300 0.033 0.000 2.327 431 Y HA 0.320 4.870 4.550 0.001 0.000 0.325 431 Y C 1.128 177.074 175.900 0.076 0.000 0.999 431 Y CA -0.994 57.149 58.100 0.071 0.000 1.195 431 Y CB 1.874 40.441 38.460 0.178 0.000 1.132 431 Y HN 0.001 nan 8.280 nan 0.000 0.455 432 M N 1.877 121.530 119.600 0.088 0.000 2.143 432 M HA -0.211 4.269 4.480 0.001 0.000 0.258 432 M C -0.345 175.819 176.300 -0.227 0.000 1.071 432 M CA 2.368 57.598 55.300 -0.117 0.000 1.088 432 M CB 0.033 32.529 32.600 -0.173 0.000 1.360 432 M HN 0.685 nan 8.290 nan 0.000 0.404 433 F N 0.466 120.695 119.950 0.466 0.000 2.810 433 F HA 0.494 5.021 4.527 0.000 0.000 0.353 433 F C 0.607 176.636 175.800 0.382 0.000 1.227 433 F CA 0.252 58.467 58.000 0.358 0.000 1.210 433 F CB 0.461 39.633 39.000 0.286 0.000 1.039 433 F HN 0.339 nan 8.300 nan 0.000 0.509 434 G N 0.920 110.033 108.800 0.523 0.000 2.710 434 G HA2 -0.197 3.764 3.960 0.001 0.000 0.668 434 G HA3 -0.197 3.764 3.960 0.001 0.000 0.668 434 G C -0.386 174.715 174.900 0.334 0.000 1.320 434 G CA -1.182 44.163 45.100 0.409 0.000 0.860 434 G HN 0.151 nan 8.290 nan 0.000 0.538 435 K N 1.284 121.745 120.400 0.101 0.000 2.121 435 K HA 0.431 4.751 4.320 0.001 0.000 0.235 435 K C 0.962 177.603 176.600 0.069 0.000 1.200 435 K CA 0.504 56.711 56.287 -0.133 0.000 1.115 435 K CB 0.263 32.612 32.500 -0.251 0.000 1.474 435 K HN 0.886 nan 8.250 nan 0.000 0.295 436 G N 1.160 109.951 108.800 -0.016 0.000 3.251 436 G HA2 0.628 4.589 3.960 0.001 0.000 0.248 436 G HA3 0.628 4.589 3.960 0.001 0.000 0.248 436 G C -0.827 173.956 174.900 -0.194 0.000 1.320 436 G CA -0.824 44.073 45.100 -0.339 0.000 0.982 436 G HN 0.280 nan 8.290 nan 0.000 0.575 437 I N 0.368 120.769 120.570 -0.282 0.000 2.406 437 I HA 0.332 4.502 4.170 0.001 0.000 0.290 437 I C -1.220 174.760 176.117 -0.229 0.000 0.999 437 I CA -0.615 60.608 61.300 -0.130 0.000 1.124 437 I CB 1.740 39.707 38.000 -0.055 0.000 1.289 437 I HN 0.265 nan 8.210 nan 0.000 0.441 438 Y N 5.673 125.839 120.300 -0.224 0.000 2.334 438 Y HA 0.607 5.157 4.550 0.001 0.000 0.328 438 Y C -0.360 175.342 175.900 -0.331 0.000 1.130 438 Y CA -0.439 57.595 58.100 -0.111 0.000 1.163 438 Y CB 1.032 39.490 38.460 -0.004 0.000 1.207 438 Y HN 0.296 nan 8.280 nan 0.000 0.471 439 F N 0.233 120.450 119.950 0.446 0.000 2.664 439 F HA 0.842 5.370 4.527 0.000 0.000 0.317 439 F C -0.387 175.745 175.800 0.554 0.000 1.108 439 F CA -1.215 57.049 58.000 0.441 0.000 0.957 439 F CB 1.771 40.943 39.000 0.286 0.000 1.365 439 F HN 0.472 nan 8.300 nan 0.000 0.475 440 A N 0.119 123.388 122.820 0.748 0.000 2.539 440 A HA 0.575 4.895 4.320 0.001 0.000 0.296 440 A C -1.026 176.965 177.584 0.678 0.000 1.073 440 A CA -0.634 51.839 52.037 0.725 0.000 0.700 440 A CB 1.134 20.452 19.000 0.531 0.000 1.296 440 A HN 0.748 nan 8.150 nan 0.000 0.405 441 D N 0.449 121.266 120.400 0.695 0.000 2.340 441 D HA 0.156 4.797 4.640 0.001 0.000 0.217 441 D C -0.079 176.551 176.300 0.550 0.000 1.081 441 D CA 0.272 54.625 54.000 0.588 0.000 0.842 441 D CB 0.090 41.216 40.800 0.543 0.000 0.934 441 D HN 0.216 nan 8.370 nan 0.000 0.511 442 M N 1.227 121.068 119.600 0.402 0.000 2.085 442 M HA 0.211 4.692 4.480 0.001 0.000 0.309 442 M C 1.124 177.225 176.300 -0.330 0.000 0.947 442 M CA -0.449 54.875 55.300 0.040 0.000 0.918 442 M CB 1.649 34.176 32.600 -0.121 0.000 1.504 442 M HN 0.013 nan 8.290 nan 0.000 0.420 443 S N 1.997 117.145 115.700 -0.920 0.000 2.380 443 S HA -0.199 4.271 4.470 0.001 0.000 0.229 443 S C 1.706 175.777 174.600 -0.880 0.000 1.043 443 S CA 2.212 59.392 58.200 -1.700 0.000 1.038 443 S CB -0.510 61.678 63.200 -1.686 0.000 0.872 443 S HN 0.756 nan 8.310 nan 0.000 0.456 444 S N 1.596 116.909 115.700 -0.646 0.000 2.406 444 S HA 0.069 4.539 4.470 0.001 0.000 0.228 444 S C 1.867 176.103 174.600 -0.607 0.000 1.020 444 S CA 0.738 58.584 58.200 -0.591 0.000 0.965 444 S CB -0.458 62.348 63.200 -0.657 0.000 0.798 444 S HN 0.383 nan 8.310 nan 0.000 0.488 445 K N 1.717 121.836 120.400 -0.468 0.000 2.063 445 K HA -0.009 4.312 4.320 0.001 0.000 0.208 445 K C 2.164 178.671 176.600 -0.155 0.000 1.048 445 K CA 1.764 57.887 56.287 -0.272 0.000 0.928 445 K CB -0.740 31.773 32.500 0.022 0.000 0.713 445 K HN 0.469 nan 8.250 nan 0.000 0.442 446 S N 0.235 115.904 115.700 -0.051 0.000 2.395 446 S HA 0.006 4.477 4.470 0.001 0.000 0.225 446 S C 1.970 176.592 174.600 0.038 0.000 1.027 446 S CA 0.827 59.118 58.200 0.152 0.000 0.965 446 S CB -0.059 63.267 63.200 0.208 0.000 0.812 446 S HN 0.472 nan 8.310 nan 0.000 0.482 447 A N 2.657 125.392 122.820 -0.141 0.000 2.070 447 A HA -0.130 4.190 4.320 0.001 0.000 0.220 447 A C 1.746 179.190 177.584 -0.233 0.000 1.159 447 A CA 1.257 53.237 52.037 -0.094 0.000 0.656 447 A CB -0.554 18.387 19.000 -0.098 0.000 0.800 447 A HN 0.422 nan 8.150 nan 0.000 0.453 448 N N -1.000 117.477 118.700 -0.373 0.000 2.364 448 N HA -0.135 4.605 4.740 0.001 0.000 0.183 448 N C 0.750 175.737 175.510 -0.872 0.000 1.022 448 N CA 1.108 53.814 53.050 -0.574 0.000 0.883 448 N CB -0.465 37.650 38.487 -0.620 0.000 0.965 448 N HN 0.659 nan 8.380 nan 0.000 0.438 449 Y N -0.114 119.925 120.300 -0.435 0.000 2.578 449 Y HA 0.038 4.588 4.550 0.001 0.000 0.297 449 Y C 2.026 177.810 175.900 -0.194 0.000 1.176 449 Y CA -0.180 57.696 58.100 -0.373 0.000 1.315 449 Y CB -0.390 37.989 38.460 -0.135 0.000 1.031 449 Y HN 0.086 nan 8.280 nan 0.000 0.524 450 C N -1.511 117.703 119.300 -0.143 0.000 2.468 450 C HA -0.009 4.451 4.460 0.001 0.000 0.277 450 C C 0.834 175.839 174.990 0.026 0.000 1.400 450 C CA -0.261 58.772 59.018 0.026 0.000 1.770 450 C CB -1.619 26.108 27.740 -0.021 0.000 1.905 450 C HN 0.614 nan 8.230 nan 0.000 0.519 451 F N 0.692 120.556 119.950 -0.143 0.000 3.004 451 F HA -0.221 4.306 4.527 0.000 0.000 0.264 451 F C 0.914 176.629 175.800 -0.142 0.000 0.979 451 F CA 0.267 58.192 58.000 -0.125 0.000 0.896 451 F CB -1.614 37.350 39.000 -0.061 0.000 0.813 451 F HN 0.344 nan 8.300 nan 0.000 0.804 452 A N 0.495 123.177 122.820 -0.229 0.000 2.316 452 A HA 0.771 5.091 4.320 0.001 0.000 0.284 452 A C 0.461 178.052 177.584 0.012 0.000 1.115 452 A CA 0.375 52.324 52.037 -0.146 0.000 0.812 452 A CB 0.853 19.540 19.000 -0.522 0.000 1.064 452 A HN 0.616 nan 8.150 nan 0.000 0.489 453 S N 1.419 117.117 115.700 -0.003 0.000 2.823 453 S HA 0.506 4.976 4.470 0.001 0.000 0.316 453 S C 0.800 175.165 174.600 -0.392 0.000 1.116 453 S CA -0.808 57.156 58.200 -0.393 0.000 0.911 453 S CB 0.939 63.995 63.200 -0.240 0.000 1.276 453 S HN 0.635 nan 8.310 nan 0.000 0.565 454 R N -0.583 119.547 120.500 -0.616 0.000 2.152 454 R HA 0.016 4.356 4.340 0.001 0.000 0.232 454 R C 1.376 177.702 176.300 0.043 0.000 1.117 454 R CA 1.217 57.218 56.100 -0.166 0.000 0.981 454 R CB -0.848 29.354 30.300 -0.164 0.000 0.870 454 R HN 0.503 nan 8.270 nan 0.000 0.451 455 L N 0.114 121.332 121.223 -0.009 0.000 2.202 455 L HA 0.040 4.380 4.340 0.001 0.000 0.205 455 L C 1.672 178.587 176.870 0.074 0.000 1.083 455 L CA 1.265 56.125 54.840 0.034 0.000 0.790 455 L CB -0.202 41.860 42.059 0.005 0.000 0.942 455 L HN -0.118 nan 8.230 nan 0.000 0.452 456 K N 1.213 121.660 120.400 0.078 0.000 3.041 456 K HA 0.017 4.337 4.320 0.001 0.000 0.243 456 K C 1.340 178.067 176.600 0.212 0.000 1.167 456 K CA -0.114 56.243 56.287 0.117 0.000 1.235 456 K CB -0.376 32.176 32.500 0.086 0.000 1.205 456 K HN 0.198 nan 8.250 nan 0.000 0.448 457 N N 0.205 119.057 118.700 0.253 0.000 2.314 457 N HA -0.123 4.617 4.740 0.001 0.000 0.191 457 N C -0.609 175.107 175.510 0.343 0.000 1.007 457 N CA 1.068 54.334 53.050 0.359 0.000 0.883 457 N CB 0.144 38.785 38.487 0.257 0.000 0.969 457 N HN 0.117 nan 8.380 nan 0.000 0.441 458 T N -0.119 114.595 114.554 0.267 0.000 2.797 458 T HA 0.668 5.018 4.350 0.001 0.000 0.279 458 T C 0.086 174.968 174.700 0.304 0.000 0.991 458 T CA -0.550 61.684 62.100 0.225 0.000 0.979 458 T CB 1.797 70.742 68.868 0.128 0.000 0.943 458 T HN 0.291 nan 8.240 nan 0.000 0.444 459 G N 1.522 110.538 108.800 0.360 0.000 2.733 459 G HA2 0.764 4.725 3.960 0.001 0.000 0.288 459 G HA3 0.764 4.725 3.960 0.001 0.000 0.288 459 G C -1.831 173.201 174.900 0.219 0.000 1.373 459 G CA -0.769 44.591 45.100 0.432 0.000 0.895 459 G HN 0.671 nan 8.290 nan 0.000 0.479 460 L N 0.418 121.769 121.223 0.213 0.000 2.386 460 L HA 0.676 5.017 4.340 0.001 0.000 0.271 460 L C -0.560 176.369 176.870 0.099 0.000 0.993 460 L CA -0.902 53.899 54.840 -0.065 0.000 0.819 460 L CB 2.163 43.841 42.059 -0.635 0.000 1.294 460 L HN 0.618 nan 8.230 nan 0.000 0.414 461 L N 1.556 122.810 121.223 0.051 0.000 2.408 461 L HA 0.723 5.063 4.340 0.001 0.000 0.268 461 L C -1.460 175.557 176.870 0.244 0.000 0.986 461 L CA -0.840 54.170 54.840 0.283 0.000 0.820 461 L CB 2.242 44.452 42.059 0.253 0.000 1.303 461 L HN 0.470 nan 8.230 nan 0.000 0.411 462 L N 3.219 124.709 121.223 0.445 0.000 2.343 462 L HA 0.638 4.978 4.340 0.001 0.000 0.275 462 L C -1.162 175.971 176.870 0.437 0.000 1.056 462 L CA -0.296 54.779 54.840 0.392 0.000 0.804 462 L CB 1.631 44.022 42.059 0.553 0.000 1.203 462 L HN 0.702 nan 8.230 nan 0.000 0.440 463 L N 4.141 125.522 121.223 0.263 0.000 2.372 463 L HA 0.703 5.044 4.340 0.001 0.000 0.274 463 L C -0.797 176.097 176.870 0.041 0.000 0.988 463 L CA 0.203 55.096 54.840 0.089 0.000 0.833 463 L CB 1.345 43.398 42.059 -0.010 0.000 1.236 463 L HN 0.854 nan 8.230 nan 0.000 0.410 464 S N 1.964 117.655 115.700 -0.014 0.000 2.627 464 S HA 0.682 5.152 4.470 0.001 0.000 0.283 464 S C -0.816 173.614 174.600 -0.284 0.000 1.127 464 S CA -1.102 57.021 58.200 -0.129 0.000 0.863 464 S CB 1.676 64.866 63.200 -0.017 0.000 1.121 464 S HN 0.506 nan 8.310 nan 0.000 0.479 465 E N 0.832 120.831 120.200 -0.334 0.000 2.289 465 E HA 0.464 4.815 4.350 0.001 0.000 0.278 465 E C -0.572 175.884 176.600 -0.241 0.000 1.032 465 E CA -0.779 55.404 56.400 -0.362 0.000 0.854 465 E CB 1.214 30.577 29.700 -0.561 0.000 1.046 465 E HN 0.560 nan 8.360 nan 0.000 0.409 466 V N -0.480 119.298 119.914 -0.227 0.000 2.483 466 V HA 0.661 4.781 4.120 0.001 0.000 0.297 466 V C -0.150 175.916 176.094 -0.047 0.000 1.027 466 V CA -1.134 61.050 62.300 -0.193 0.000 0.855 466 V CB 1.471 32.936 31.823 -0.596 0.000 0.995 466 V HN 0.679 nan 8.190 nan 0.000 0.424 467 A N 5.293 128.114 122.820 0.001 0.000 2.539 467 A HA 0.595 4.916 4.320 0.001 0.000 0.306 467 A C 0.846 178.355 177.584 -0.124 0.000 1.392 467 A CA -0.340 51.619 52.037 -0.130 0.000 1.060 467 A CB -0.138 18.591 19.000 -0.451 0.000 1.134 467 A HN 1.022 nan 8.150 nan 0.000 0.542 468 L N 2.689 123.863 121.223 -0.083 0.000 2.131 468 L HA 0.120 4.460 4.340 0.001 0.000 0.206 468 L C 1.956 178.837 176.870 0.018 0.000 1.087 468 L CA 0.954 55.789 54.840 -0.009 0.000 0.767 468 L CB -0.888 41.186 42.059 0.025 0.000 0.917 468 L HN 0.985 nan 8.230 nan 0.000 0.441 469 G N -0.026 108.735 108.800 -0.065 0.000 2.564 469 G HA2 -0.275 3.685 3.960 0.001 0.000 0.273 469 G HA3 -0.275 3.685 3.960 0.001 0.000 0.273 469 G C -0.261 174.718 174.900 0.131 0.000 1.242 469 G CA -0.402 44.637 45.100 -0.102 0.000 0.951 469 G HN 0.248 nan 8.290 nan 0.000 0.564 470 Q N -0.154 119.876 119.800 0.383 0.000 2.297 470 Q HA 0.369 4.710 4.340 0.001 0.000 0.267 470 Q C 0.230 176.332 176.000 0.170 0.000 1.006 470 Q CA 0.138 56.082 55.803 0.234 0.000 0.896 470 Q CB 0.852 29.704 28.738 0.190 0.000 1.186 470 Q HN 0.629 nan 8.270 nan 0.000 0.392 471 C N 2.977 122.346 119.300 0.115 0.000 2.350 471 C HA 0.280 4.740 4.460 0.001 0.000 0.348 471 C C 1.026 176.044 174.990 0.047 0.000 1.260 471 C CA -0.717 58.356 59.018 0.092 0.000 1.966 471 C CB 0.061 27.865 27.740 0.107 0.000 2.380 471 C HN 0.778 nan 8.230 nan 0.000 0.535 472 N N 2.316 121.030 118.700 0.023 0.000 2.527 472 N HA 0.124 4.865 4.740 0.001 0.000 0.236 472 N C -0.580 174.914 175.510 -0.026 0.000 0.999 472 N CA -0.185 52.864 53.050 -0.001 0.000 0.935 472 N CB 0.487 38.969 38.487 -0.008 0.000 1.132 472 N HN 0.702 nan 8.380 nan 0.000 0.511 473 E N 2.816 123.008 120.200 -0.014 0.000 2.257 473 E HA 0.138 4.488 4.350 0.001 0.000 0.278 473 E C -0.753 175.834 176.600 -0.022 0.000 1.049 473 E CA -0.322 56.060 56.400 -0.030 0.000 0.876 473 E CB 1.207 30.906 29.700 -0.002 0.000 1.035 473 E HN 0.351 nan 8.360 nan 0.000 0.419 474 L N 3.280 124.475 121.223 -0.047 0.000 2.346 474 L HA 0.166 4.506 4.340 0.001 0.000 0.274 474 L C 0.387 177.304 176.870 0.078 0.000 1.007 474 L CA -0.380 54.478 54.840 0.031 0.000 0.818 474 L CB 1.688 43.785 42.059 0.064 0.000 1.284 474 L HN 0.527 nan 8.230 nan 0.000 0.424 475 L N 1.305 122.592 121.223 0.107 0.000 2.529 475 L HA 0.246 4.587 4.340 0.001 0.000 0.223 475 L C 0.485 177.446 176.870 0.152 0.000 1.113 475 L CA 0.567 55.465 54.840 0.097 0.000 0.861 475 L CB -0.373 41.720 42.059 0.058 0.000 1.012 475 L HN 0.767 nan 8.230 nan 0.000 0.461 476 E N -2.116 118.223 120.200 0.231 0.000 2.407 476 E HA 0.626 4.977 4.350 0.001 0.000 0.279 476 E C -0.833 175.914 176.600 0.245 0.000 1.012 476 E CA -0.900 55.637 56.400 0.227 0.000 0.800 476 E CB 1.190 30.979 29.700 0.148 0.000 1.276 476 E HN -0.121 nan 8.360 nan 0.000 0.452 477 A N 1.768 124.574 122.820 -0.024 0.000 2.583 477 A HA 0.191 4.511 4.320 0.001 0.000 0.231 477 A C 0.055 177.580 177.584 -0.097 0.000 1.065 477 A CA 0.537 52.316 52.037 -0.430 0.000 0.760 477 A CB -0.113 18.660 19.000 -0.378 0.000 1.001 477 A HN 0.615 nan 8.150 nan 0.000 0.509 478 N N 1.240 119.889 118.700 -0.086 0.000 3.049 478 N HA 0.245 4.986 4.740 0.001 0.000 0.241 478 N C -2.729 172.865 175.510 0.140 0.000 1.323 478 N CA -1.154 51.956 53.050 0.100 0.000 0.824 478 N CB 1.451 40.062 38.487 0.207 0.000 1.557 478 N HN 0.055 nan 8.380 nan 0.000 0.612 479 P HA -0.072 nan 4.420 nan 0.000 0.219 479 P C 0.284 177.687 177.300 0.172 0.000 1.146 479 P CA 1.290 64.486 63.100 0.158 0.000 0.808 479 P CB 0.308 32.083 31.700 0.125 0.000 0.779 480 K N -0.945 119.530 120.400 0.126 0.000 2.469 480 K HA 0.302 4.622 4.320 0.001 0.000 0.201 480 K C 1.654 178.299 176.600 0.075 0.000 1.028 480 K CA 0.181 56.518 56.287 0.083 0.000 1.170 480 K CB -0.051 32.481 32.500 0.053 0.000 0.874 480 K HN 0.024 nan 8.250 nan 0.000 0.507 481 A N 1.817 124.730 122.820 0.156 0.000 1.948 481 A HA -0.306 4.015 4.320 0.001 0.000 0.220 481 A C 2.246 179.819 177.584 -0.018 0.000 1.177 481 A CA 1.692 53.819 52.037 0.150 0.000 0.636 481 A CB -0.470 18.736 19.000 0.345 0.000 0.815 481 A HN 0.452 nan 8.150 nan 0.000 0.449 482 Q N -0.727 118.984 119.800 -0.148 0.000 2.152 482 Q HA -0.167 4.174 4.340 0.001 0.000 0.206 482 Q C 1.757 177.576 176.000 -0.302 0.000 0.985 482 Q CA 1.718 57.210 55.803 -0.520 0.000 0.863 482 Q CB -0.569 27.772 28.738 -0.661 0.000 0.904 482 Q HN 0.585 nan 8.270 nan 0.000 0.422 483 G N -0.326 108.381 108.800 -0.156 0.000 2.956 483 G HA2 0.033 3.993 3.960 0.001 0.000 0.207 483 G HA3 0.033 3.993 3.960 0.001 0.000 0.207 483 G C 0.841 175.695 174.900 -0.077 0.000 1.162 483 G CA 0.016 45.053 45.100 -0.106 0.000 0.796 483 G HN 0.317 nan 8.290 nan 0.000 0.527 484 L N -0.378 120.801 121.223 -0.074 0.000 2.766 484 L HA 0.329 4.669 4.340 0.001 0.000 0.242 484 L C 2.238 179.074 176.870 -0.057 0.000 1.136 484 L CA -0.176 54.638 54.840 -0.044 0.000 0.933 484 L CB 0.128 42.182 42.059 -0.008 0.000 1.241 484 L HN 0.117 nan 8.230 nan 0.000 0.522 485 L N 0.058 121.226 121.223 -0.093 0.000 2.013 485 L HA -0.187 4.153 4.340 0.001 0.000 0.212 485 L C 0.865 177.679 176.870 -0.094 0.000 1.073 485 L CA 1.008 55.790 54.840 -0.096 0.000 0.753 485 L CB -0.508 41.471 42.059 -0.133 0.000 0.890 485 L HN 0.320 nan 8.230 nan 0.000 0.432 486 R N -0.295 120.150 120.500 -0.091 0.000 3.251 486 R HA -0.238 4.103 4.340 0.001 0.000 0.249 486 R C 0.959 177.199 176.300 -0.100 0.000 0.949 486 R CA 0.161 56.214 56.100 -0.079 0.000 0.645 486 R CB -2.074 28.193 30.300 -0.055 0.000 1.065 486 R HN 0.715 nan 8.270 nan 0.000 0.452 487 G N -1.346 107.371 108.800 -0.139 0.000 2.258 487 G HA2 -0.315 3.645 3.960 0.001 0.000 0.233 487 G HA3 -0.315 3.645 3.960 0.001 0.000 0.233 487 G C 0.375 175.044 174.900 -0.386 0.000 1.006 487 G CA 0.375 45.356 45.100 -0.197 0.000 0.620 487 G HN 0.239 nan 8.290 nan 0.000 0.511 488 K N 0.022 120.241 120.400 -0.302 0.000 2.143 488 K HA 0.413 4.734 4.320 0.001 0.000 0.239 488 K C 0.727 177.024 176.600 -0.506 0.000 1.048 488 K CA 0.452 56.529 56.287 -0.350 0.000 0.867 488 K CB 0.000 32.435 32.500 -0.109 0.000 1.088 488 K HN 0.536 nan 8.250 nan 0.000 0.510 489 H N -1.917 117.170 119.070 0.028 0.000 2.923 489 H HA 0.182 4.738 4.556 0.001 0.000 0.268 489 H C -0.304 175.081 175.328 0.095 0.000 1.148 489 H CA -0.240 55.833 56.048 0.042 0.000 1.146 489 H CB 0.529 30.295 29.762 0.007 0.000 1.607 489 H HN 0.588 nan 8.280 nan 0.000 0.566 490 S N -1.515 114.300 115.700 0.191 0.000 2.645 490 S HA 0.358 4.828 4.470 0.001 0.000 0.268 490 S C -0.850 173.844 174.600 0.156 0.000 1.110 490 S CA -1.049 57.280 58.200 0.216 0.000 0.823 490 S CB 1.674 64.964 63.200 0.151 0.000 1.091 490 S HN -0.046 nan 8.310 nan 0.000 0.466 491 T N 1.475 116.101 114.554 0.120 0.000 2.895 491 T HA 0.684 5.035 4.350 0.001 0.000 0.283 491 T C -0.851 173.749 174.700 -0.168 0.000 1.014 491 T CA -0.648 61.423 62.100 -0.048 0.000 1.037 491 T CB 1.240 70.047 68.868 -0.103 0.000 1.006 491 T HN 0.688 nan 8.240 nan 0.000 0.468 492 K N 1.715 121.968 120.400 -0.246 0.000 2.579 492 K HA 0.507 4.827 4.320 0.001 0.000 0.250 492 K C -0.013 176.363 176.600 -0.373 0.000 0.952 492 K CA -0.649 55.454 56.287 -0.307 0.000 0.857 492 K CB 0.925 33.332 32.500 -0.155 0.000 1.123 492 K HN 0.792 nan 8.250 nan 0.000 0.433 493 G N 5.185 113.713 108.800 -0.454 0.000 2.372 493 G HA2 0.158 4.118 3.960 0.001 0.000 0.286 493 G HA3 0.158 4.118 3.960 0.001 0.000 0.286 493 G C 0.215 175.054 174.900 -0.102 0.000 1.153 493 G CA -0.515 44.461 45.100 -0.207 0.000 0.985 493 G HN 0.472 nan 8.290 nan 0.000 0.429 494 M N 2.912 122.485 119.600 -0.044 0.000 2.364 494 M HA 0.180 4.661 4.480 0.001 0.000 0.342 494 M C 0.986 177.288 176.300 0.003 0.000 1.601 494 M CA -0.708 54.579 55.300 -0.022 0.000 1.156 494 M CB 0.126 32.724 32.600 -0.004 0.000 1.912 494 M HN 0.416 nan 8.290 nan 0.000 0.460 495 G N 2.415 111.225 108.800 0.017 0.000 2.476 495 G HA2 0.293 4.254 3.960 0.001 0.000 0.286 495 G HA3 0.293 4.254 3.960 0.001 0.000 0.286 495 G C 0.604 175.507 174.900 0.006 0.000 1.177 495 G CA -0.531 44.583 45.100 0.022 0.000 0.870 495 G HN 0.835 nan 8.290 nan 0.000 0.528 496 K N -0.409 119.956 120.400 -0.059 0.000 2.432 496 K HA 0.201 4.522 4.320 0.001 0.000 0.196 496 K C 0.535 177.141 176.600 0.010 0.000 1.038 496 K CA 0.646 56.900 56.287 -0.054 0.000 0.986 496 K CB -0.046 32.377 32.500 -0.128 0.000 0.782 496 K HN 0.441 nan 8.250 nan 0.000 0.485 497 M N 0.324 119.968 119.600 0.073 0.000 2.324 497 M HA 0.446 4.927 4.480 0.001 0.000 0.288 497 M C -1.569 174.923 176.300 0.320 0.000 1.097 497 M CA -0.717 54.701 55.300 0.195 0.000 0.928 497 M CB 2.602 35.353 32.600 0.253 0.000 1.648 497 M HN 0.027 nan 8.290 nan 0.000 0.460 498 A N 3.470 126.453 122.820 0.271 0.000 2.566 498 A HA 0.882 5.202 4.320 0.001 0.000 0.290 498 A C -3.173 174.585 177.584 0.289 0.000 1.071 498 A CA -1.228 50.995 52.037 0.310 0.000 0.658 498 A CB 1.106 20.300 19.000 0.323 0.000 1.285 498 A HN 0.444 nan 8.150 nan 0.000 0.427 499 P HA 0.189 nan 4.420 nan 0.000 0.269 499 P C -0.382 177.098 177.300 0.301 0.000 1.211 499 P CA 0.439 63.774 63.100 0.392 0.000 0.781 499 P CB 0.447 32.494 31.700 0.578 0.000 0.877 500 S N 3.507 119.330 115.700 0.205 0.000 2.462 500 S HA 0.278 4.748 4.470 0.001 0.000 0.294 500 S C -1.690 172.546 174.600 -0.606 0.000 1.144 500 S CA -1.083 57.089 58.200 -0.046 0.000 1.088 500 S CB 1.081 64.339 63.200 0.097 0.000 1.009 500 S HN 0.340 nan 8.310 nan 0.000 0.484 501 P HA -0.157 nan 4.420 nan 0.000 0.216 501 P C 1.303 178.073 177.300 -0.883 0.000 1.150 501 P CA 1.191 63.331 63.100 -1.601 0.000 0.843 501 P CB 0.043 31.363 31.700 -0.633 0.000 0.787 502 A N -1.083 121.412 122.820 -0.542 0.000 2.131 502 A HA -0.219 4.102 4.320 0.001 0.000 0.220 502 A C 1.591 178.902 177.584 -0.456 0.000 1.158 502 A CA 1.534 53.304 52.037 -0.444 0.000 0.665 502 A CB -1.274 17.444 19.000 -0.470 0.000 0.795 502 A HN 0.318 nan 8.150 nan 0.000 0.460 503 H N -2.332 116.641 119.070 -0.161 0.000 2.652 503 H HA 0.260 4.816 4.556 0.001 0.000 0.274 503 H C -0.085 175.345 175.328 0.171 0.000 1.021 503 H CA -0.606 55.450 56.048 0.014 0.000 1.187 503 H CB -0.103 29.695 29.762 0.061 0.000 1.505 503 H HN 0.516 nan 8.280 nan 0.000 0.530 504 F N 1.179 121.176 119.950 0.078 0.000 2.553 504 F HA 0.119 4.646 4.527 0.000 0.000 0.356 504 F C 0.768 176.565 175.800 -0.005 0.000 1.142 504 F CA 0.003 58.015 58.000 0.021 0.000 1.322 504 F CB 1.071 40.070 39.000 -0.002 0.000 1.126 504 F HN -0.014 nan 8.300 nan 0.000 0.599 505 I N 0.759 121.413 120.570 0.141 0.000 2.969 505 I HA 0.326 4.496 4.170 0.001 0.000 0.307 505 I C -0.942 175.152 176.117 -0.039 0.000 1.149 505 I CA -0.321 61.003 61.300 0.040 0.000 1.008 505 I CB 2.541 40.548 38.000 0.011 0.000 1.232 505 I HN 0.414 nan 8.210 nan 0.000 0.435 506 T N 6.292 120.824 114.554 -0.036 0.000 2.824 506 T HA 0.555 4.905 4.350 0.001 0.000 0.280 506 T C -0.983 173.676 174.700 -0.068 0.000 0.995 506 T CA -0.307 61.755 62.100 -0.063 0.000 1.009 506 T CB 1.314 70.160 68.868 -0.037 0.000 0.955 506 T HN 0.338 nan 8.240 nan 0.000 0.452 507 L N 4.503 125.673 121.223 -0.089 0.000 2.406 507 L HA 0.485 4.825 4.340 0.001 0.000 0.270 507 L C -0.166 176.671 176.870 -0.055 0.000 0.982 507 L CA -0.184 54.617 54.840 -0.067 0.000 0.843 507 L CB 0.744 42.755 42.059 -0.080 0.000 1.225 507 L HN 0.605 nan 8.230 nan 0.000 0.412 508 N N 4.371 123.050 118.700 -0.036 0.000 2.716 508 N HA -0.224 4.516 4.740 0.001 0.000 0.250 508 N C 0.980 176.452 175.510 -0.063 0.000 1.033 508 N CA 1.396 54.423 53.050 -0.039 0.000 0.727 508 N CB -1.140 37.332 38.487 -0.026 0.000 0.950 508 N HN 1.296 nan 8.380 nan 0.000 0.541 509 G N -2.545 106.220 108.800 -0.059 0.000 2.175 509 G HA2 -0.279 3.682 3.960 0.001 0.000 0.244 509 G HA3 -0.279 3.682 3.960 0.001 0.000 0.244 509 G C -0.073 174.778 174.900 -0.081 0.000 0.982 509 G CA 0.444 45.507 45.100 -0.061 0.000 0.641 509 G HN 0.574 nan 8.290 nan 0.000 0.527 510 S N 0.215 115.849 115.700 -0.111 0.000 2.500 510 S HA 0.678 5.148 4.470 0.001 0.000 0.301 510 S C 0.083 174.575 174.600 -0.180 0.000 1.092 510 S CA -0.266 57.845 58.200 -0.148 0.000 1.030 510 S CB 1.994 65.080 63.200 -0.190 0.000 1.031 510 S HN 0.369 nan 8.310 nan 0.000 0.483 511 T N 2.454 116.880 114.554 -0.213 0.000 2.901 511 T HA 0.317 4.668 4.350 0.001 0.000 0.301 511 T C -0.232 174.210 174.700 -0.429 0.000 1.012 511 T CA -0.167 61.764 62.100 -0.280 0.000 1.135 511 T CB 0.316 69.008 68.868 -0.294 0.000 0.936 511 T HN 0.353 nan 8.240 nan 0.000 0.539 512 V N 7.448 127.090 119.914 -0.454 0.000 2.334 512 V HA 0.300 4.420 4.120 0.001 0.000 0.281 512 V C -1.818 173.897 176.094 -0.631 0.000 1.016 512 V CA -1.895 60.025 62.300 -0.634 0.000 0.832 512 V CB 1.402 32.887 31.823 -0.563 0.000 0.999 512 V HN 0.715 nan 8.190 nan 0.000 0.439 513 P HA 0.094 nan 4.420 nan 0.000 0.225 513 P C 0.583 177.995 177.300 0.187 0.000 1.768 513 P CA -0.241 62.658 63.100 -0.335 0.000 0.943 513 P CB 0.353 31.911 31.700 -0.237 0.000 1.936 514 L N -1.380 119.920 121.223 0.129 0.000 2.240 514 L HA 0.274 4.614 4.340 0.001 0.000 0.211 514 L C 1.334 178.382 176.870 0.296 0.000 1.106 514 L CA 0.383 55.410 54.840 0.311 0.000 0.793 514 L CB -2.165 40.001 42.059 0.178 0.000 0.927 514 L HN -0.002 nan 8.230 nan 0.000 0.446 515 G N 1.626 110.615 108.800 0.314 0.000 2.163 515 G HA2 0.125 4.085 3.960 0.001 0.000 0.239 515 G HA3 0.125 4.085 3.960 0.001 0.000 0.239 515 G C -2.284 172.646 174.900 0.050 0.000 1.148 515 G CA -0.358 44.819 45.100 0.129 0.000 0.880 515 G HN 0.192 nan 8.290 nan 0.000 0.466 516 P HA 0.113 nan 4.420 nan 0.000 0.263 516 P C 0.457 177.793 177.300 0.060 0.000 1.175 516 P CA 0.617 63.701 63.100 -0.027 0.000 0.761 516 P CB 0.437 32.077 31.700 -0.101 0.000 0.794 517 A N 3.104 125.990 122.820 0.110 0.000 2.567 517 A HA 0.325 4.645 4.320 0.001 0.000 0.240 517 A C 0.705 178.371 177.584 0.136 0.000 1.053 517 A CA 0.865 52.996 52.037 0.156 0.000 0.755 517 A CB -0.390 18.709 19.000 0.165 0.000 0.978 517 A HN 0.485 nan 8.150 nan 0.000 0.507 518 S N 0.750 116.542 115.700 0.153 0.000 2.661 518 S HA 0.414 4.884 4.470 0.001 0.000 0.285 518 S C -0.880 173.791 174.600 0.117 0.000 1.138 518 S CA -0.751 57.522 58.200 0.122 0.000 0.855 518 S CB 1.392 64.665 63.200 0.120 0.000 1.136 518 S HN 0.819 nan 8.310 nan 0.000 0.484 519 D N 0.980 121.431 120.400 0.085 0.000 2.390 519 D HA 0.142 4.782 4.640 0.001 0.000 0.249 519 D C 1.301 177.640 176.300 0.065 0.000 1.144 519 D CA 0.352 54.392 54.000 0.067 0.000 0.880 519 D CB 1.583 42.408 40.800 0.042 0.000 1.182 519 D HN 0.709 nan 8.370 nan 0.000 0.451 520 T N 0.522 115.114 114.554 0.063 0.000 3.035 520 T HA 0.209 4.560 4.350 0.001 0.000 0.259 520 T C 1.480 176.202 174.700 0.037 0.000 1.078 520 T CA 0.694 62.831 62.100 0.060 0.000 1.132 520 T CB 0.236 69.147 68.868 0.071 0.000 0.900 520 T HN 0.640 nan 8.240 nan 0.000 0.480 521 G N 1.191 110.005 108.800 0.023 0.000 2.175 521 G HA2 -0.185 3.775 3.960 0.001 0.000 0.244 521 G HA3 -0.185 3.775 3.960 0.001 0.000 0.244 521 G C 0.015 174.919 174.900 0.005 0.000 0.982 521 G CA -0.052 45.056 45.100 0.013 0.000 0.641 521 G HN 0.633 nan 8.290 nan 0.000 0.527 522 I N 0.614 121.186 120.570 0.003 0.000 2.529 522 I HA 0.538 4.709 4.170 0.001 0.000 0.284 522 I C -0.008 176.093 176.117 -0.027 0.000 1.082 522 I CA -0.444 60.852 61.300 -0.007 0.000 1.406 522 I CB 1.313 39.310 38.000 -0.004 0.000 1.405 522 I HN 0.100 nan 8.210 nan 0.000 0.548 523 L N 7.758 128.966 121.223 -0.025 0.000 2.596 523 L HA 0.267 4.607 4.340 0.001 0.000 0.265 523 L C -0.484 176.370 176.870 -0.026 0.000 0.962 523 L CA -0.160 54.658 54.840 -0.037 0.000 0.891 523 L CB 1.431 43.474 42.059 -0.026 0.000 1.248 523 L HN 0.535 nan 8.230 nan 0.000 0.410 524 N N 6.127 124.805 118.700 -0.038 0.000 2.399 524 N HA 0.186 4.926 4.740 0.001 0.000 0.259 524 N C -1.859 173.649 175.510 -0.003 0.000 1.160 524 N CA -1.109 51.934 53.050 -0.012 0.000 0.946 524 N CB 0.986 39.466 38.487 -0.012 0.000 1.156 524 N HN 0.395 nan 8.380 nan 0.000 0.489 525 P HA -0.246 nan 4.420 nan 0.000 0.233 525 P C -0.313 176.997 177.300 0.017 0.000 0.947 525 P CA 1.322 64.429 63.100 0.011 0.000 1.064 525 P CB 0.183 31.892 31.700 0.015 0.000 0.664 526 E N -0.364 119.849 120.200 0.022 0.000 2.379 526 E HA 0.312 4.662 4.350 0.001 0.000 0.209 526 E C 0.654 177.278 176.600 0.039 0.000 1.284 526 E CA -0.173 56.243 56.400 0.027 0.000 1.333 526 E CB -0.820 28.894 29.700 0.023 0.000 1.307 526 E HN 0.306 nan 8.360 nan 0.000 0.441 527 G N -0.237 108.592 108.800 0.048 0.000 2.827 527 G HA2 0.216 4.176 3.960 0.001 0.000 0.296 527 G HA3 0.216 4.176 3.960 0.001 0.000 0.296 527 G C -1.782 173.184 174.900 0.110 0.000 1.362 527 G CA -0.859 44.288 45.100 0.080 0.000 0.809 527 G HN 0.123 nan 8.290 nan 0.000 0.522 528 Y N 0.809 121.115 120.300 0.010 0.000 2.346 528 Y HA 0.542 5.093 4.550 0.000 0.000 0.330 528 Y C 0.300 176.208 175.900 0.014 0.000 1.178 528 Y CA 0.054 58.158 58.100 0.007 0.000 1.331 528 Y CB 1.136 39.598 38.460 0.004 0.000 1.253 528 Y HN 0.349 nan 8.280 nan 0.000 0.529 529 T N 7.467 121.581 114.554 -0.733 0.000 2.794 529 T HA 0.415 4.766 4.350 0.001 0.000 0.280 529 T C -0.245 173.917 174.700 -0.896 0.000 0.987 529 T CA -0.699 61.061 62.100 -0.567 0.000 0.993 529 T CB 0.543 69.217 68.868 -0.323 0.000 0.939 529 T HN 0.549 nan 8.240 nan 0.000 0.449 530 L N 3.314 124.277 121.223 -0.434 0.000 2.461 530 L HA 0.160 4.500 4.340 0.001 0.000 0.272 530 L C 1.497 178.214 176.870 -0.254 0.000 1.197 530 L CA -0.317 54.381 54.840 -0.237 0.000 0.836 530 L CB 0.246 42.311 42.059 0.009 0.000 1.105 530 L HN 0.656 nan 8.230 nan 0.000 0.477 531 N N 0.508 119.059 118.700 -0.249 0.000 2.132 531 N HA -0.028 4.712 4.740 0.001 0.000 0.187 531 N C -0.791 174.374 175.510 -0.575 0.000 1.038 531 N CA 1.218 53.943 53.050 -0.542 0.000 0.846 531 N CB 0.090 38.092 38.487 -0.809 0.000 1.012 531 N HN 0.362 nan 8.380 nan 0.000 0.429 532 Y N 0.142 120.510 120.300 0.114 0.000 2.562 532 Y HA 0.420 4.971 4.550 0.001 0.000 0.343 532 Y C 0.110 176.087 175.900 0.128 0.000 1.025 532 Y CA -1.447 56.738 58.100 0.142 0.000 1.082 532 Y CB 0.511 39.088 38.460 0.195 0.000 1.264 532 Y HN -0.106 nan 8.280 nan 0.000 0.478 533 N N 1.320 120.188 118.700 0.279 0.000 2.344 533 N HA 0.032 4.773 4.740 0.001 0.000 0.236 533 N C -0.687 174.835 175.510 0.021 0.000 1.279 533 N CA 0.254 53.320 53.050 0.028 0.000 0.882 533 N CB 0.497 38.916 38.487 -0.113 0.000 1.110 533 N HN 0.646 nan 8.380 nan 0.000 0.436 534 E N 0.344 120.416 120.200 -0.215 0.000 2.241 534 E HA 0.411 4.761 4.350 0.001 0.000 0.263 534 E C -1.605 174.804 176.600 -0.318 0.000 0.882 534 E CA -0.417 55.987 56.400 0.008 0.000 0.769 534 E CB 0.635 30.509 29.700 0.291 0.000 1.185 534 E HN 0.291 nan 8.360 nan 0.000 0.415 535 F N 4.270 124.348 119.950 0.213 0.000 2.482 535 F HA 0.606 5.134 4.527 0.000 0.000 0.331 535 F C -0.434 175.385 175.800 0.031 0.000 1.115 535 F CA -0.854 57.219 58.000 0.123 0.000 0.955 535 F CB 1.101 40.222 39.000 0.201 0.000 1.136 535 F HN 0.266 nan 8.300 nan 0.000 0.452 536 I N 3.818 124.392 120.570 0.008 0.000 2.534 536 I HA 0.534 4.704 4.170 0.001 0.000 0.288 536 I C -0.787 175.122 176.117 -0.347 0.000 1.077 536 I CA -0.860 60.237 61.300 -0.338 0.000 1.051 536 I CB 2.128 39.720 38.000 -0.681 0.000 1.234 536 I HN 0.382 nan 8.210 nan 0.000 0.425 537 V N 2.413 122.116 119.914 -0.352 0.000 2.769 537 V HA 0.536 4.656 4.120 0.001 0.000 0.312 537 V C -0.701 175.108 176.094 -0.475 0.000 1.061 537 V CA -0.404 61.752 62.300 -0.240 0.000 0.931 537 V CB 1.689 33.512 31.823 0.000 0.000 1.010 537 V HN 0.655 nan 8.190 nan 0.000 0.433 538 Y N 1.008 121.314 120.300 0.009 0.000 2.555 538 Y HA 0.547 5.098 4.550 0.001 0.000 0.259 538 Y C 0.995 176.894 175.900 -0.002 0.000 1.179 538 Y CA -0.293 57.802 58.100 -0.007 0.000 1.230 538 Y CB 0.606 39.055 38.460 -0.019 0.000 1.146 538 Y HN 0.656 nan 8.280 nan 0.000 0.526 539 S N 0.367 116.122 115.700 0.091 0.000 2.594 539 S HA 0.275 4.745 4.470 0.001 0.000 0.296 539 S C -2.045 172.578 174.600 0.038 0.000 1.124 539 S CA -1.095 57.139 58.200 0.057 0.000 1.011 539 S CB 2.002 65.229 63.200 0.046 0.000 1.016 539 S HN -0.128 nan 8.310 nan 0.000 0.485 540 P HA -0.139 nan 4.420 nan 0.000 0.217 540 P C 1.226 178.557 177.300 0.050 0.000 1.148 540 P CA 0.892 64.022 63.100 0.049 0.000 0.828 540 P CB -0.010 31.713 31.700 0.038 0.000 0.783 541 N N -0.361 118.349 118.700 0.016 0.000 2.609 541 N HA -0.161 4.579 4.740 0.001 0.000 0.190 541 N C 0.972 176.420 175.510 -0.102 0.000 1.157 541 N CA 0.887 53.929 53.050 -0.014 0.000 0.918 541 N CB -0.723 37.739 38.487 -0.042 0.000 0.978 541 N HN 0.327 nan 8.380 nan 0.000 0.448 542 Q N -0.020 119.741 119.800 -0.064 0.000 2.220 542 Q HA 0.287 4.628 4.340 0.001 0.000 0.205 542 Q C -0.716 175.315 176.000 0.052 0.000 0.865 542 Q CA -0.112 55.600 55.803 -0.151 0.000 0.960 542 Q CB 1.096 29.786 28.738 -0.081 0.000 1.097 542 Q HN 0.128 nan 8.270 nan 0.000 0.493 543 V N 0.569 120.607 119.914 0.208 0.000 2.841 543 V HA 0.487 4.608 4.120 0.001 0.000 0.310 543 V C -0.708 175.543 176.094 0.260 0.000 1.090 543 V CA -0.872 61.574 62.300 0.242 0.000 0.930 543 V CB 2.435 34.376 31.823 0.196 0.000 1.014 543 V HN 0.065 nan 8.190 nan 0.000 0.425 544 R N 4.240 124.753 120.500 0.022 0.000 2.631 544 R HA 0.495 4.835 4.340 0.001 0.000 0.289 544 R C -0.923 175.267 176.300 -0.185 0.000 1.303 544 R CA -0.566 55.443 56.100 -0.153 0.000 0.989 544 R CB 1.175 31.147 30.300 -0.547 0.000 1.208 544 R HN 0.802 nan 8.270 nan 0.000 0.461 545 M N 4.095 123.648 119.600 -0.078 0.000 2.260 545 M HA 0.060 4.540 4.480 0.001 0.000 0.348 545 M C 0.944 177.135 176.300 -0.182 0.000 1.342 545 M CA 0.520 55.783 55.300 -0.062 0.000 1.040 545 M CB 0.597 33.213 32.600 0.027 0.000 1.810 545 M HN 0.467 nan 8.290 nan 0.000 0.453 546 R N 2.190 122.534 120.500 -0.259 0.000 2.191 546 R HA 0.253 4.594 4.340 0.001 0.000 0.187 546 R C -0.443 175.475 176.300 -0.637 0.000 1.078 546 R CA 0.894 56.653 56.100 -0.568 0.000 1.139 546 R CB 0.320 30.127 30.300 -0.821 0.000 1.120 546 R HN 0.577 nan 8.270 nan 0.000 0.536 547 Y N 0.152 120.448 120.300 -0.006 0.000 2.462 547 Y HA 0.540 5.090 4.550 0.001 0.000 0.346 547 Y C -0.316 175.617 175.900 0.055 0.000 0.976 547 Y CA -0.873 57.245 58.100 0.029 0.000 1.044 547 Y CB 2.058 40.521 38.460 0.004 0.000 1.230 547 Y HN -0.141 nan 8.280 nan 0.000 0.455 548 L N 4.526 125.892 121.223 0.239 0.000 2.345 548 L HA 0.502 4.843 4.340 0.001 0.000 0.274 548 L C -1.683 175.286 176.870 0.166 0.000 0.999 548 L CA -0.933 53.970 54.840 0.104 0.000 0.849 548 L CB 0.673 42.721 42.059 -0.019 0.000 1.220 548 L HN 0.566 nan 8.230 nan 0.000 0.422 549 L N 5.018 126.315 121.223 0.122 0.000 2.305 549 L HA 0.308 4.648 4.340 0.001 0.000 0.281 549 L C 0.220 177.123 176.870 0.056 0.000 1.085 549 L CA 0.289 55.197 54.840 0.115 0.000 0.813 549 L CB 0.935 43.060 42.059 0.110 0.000 1.157 549 L HN 0.442 nan 8.230 nan 0.000 0.436 550 K N 4.420 124.890 120.400 0.116 0.000 2.262 550 K HA 0.556 4.876 4.320 0.001 0.000 0.282 550 K C -0.960 175.627 176.600 -0.022 0.000 1.066 550 K CA -0.199 56.138 56.287 0.084 0.000 0.901 550 K CB 0.439 33.069 32.500 0.217 0.000 1.089 550 K HN 0.534 nan 8.250 nan 0.000 0.476 551 I N 3.293 123.791 120.570 -0.120 0.000 2.646 551 I HA 0.204 4.374 4.170 0.001 0.000 0.299 551 I C -0.583 175.285 176.117 -0.416 0.000 1.036 551 I CA -1.012 60.087 61.300 -0.335 0.000 1.074 551 I CB 2.252 39.906 38.000 -0.577 0.000 1.258 551 I HN 0.617 nan 8.210 nan 0.000 0.430 552 Q N 4.822 124.352 119.800 -0.449 0.000 2.348 552 Q HA 0.450 4.790 4.340 0.001 0.000 0.265 552 Q C -1.687 174.012 176.000 -0.503 0.000 0.998 552 Q CA -0.647 54.968 55.803 -0.314 0.000 0.831 552 Q CB 1.258 29.908 28.738 -0.146 0.000 1.251 552 Q HN 0.416 nan 8.270 nan 0.000 0.456 553 F N 2.856 122.655 119.950 -0.252 0.000 2.424 553 F HA 0.271 4.798 4.527 0.000 0.000 0.356 553 F C 0.198 175.648 175.800 -0.583 0.000 1.110 553 F CA -0.399 57.262 58.000 -0.566 0.000 1.161 553 F CB 0.829 39.327 39.000 -0.838 0.000 1.115 553 F HN 0.472 nan 8.300 nan 0.000 0.507 554 N N 4.472 122.968 118.700 -0.340 0.000 2.678 554 N HA 0.296 5.037 4.740 0.001 0.000 0.231 554 N C -1.393 174.031 175.510 -0.144 0.000 1.038 554 N CA -0.528 52.430 53.050 -0.153 0.000 0.932 554 N CB 0.453 38.908 38.487 -0.052 0.000 1.176 554 N HN 0.310 nan 8.380 nan 0.000 0.511 555 F N 1.572 121.620 119.950 0.164 0.000 2.438 555 F HA 0.217 4.744 4.527 0.000 0.000 0.356 555 F C 0.888 176.754 175.800 0.110 0.000 1.099 555 F CA -1.002 57.096 58.000 0.164 0.000 1.185 555 F CB 0.563 39.640 39.000 0.128 0.000 1.115 555 F HN 0.151 nan 8.300 nan 0.000 0.526 556 L N 4.286 125.658 121.223 0.249 0.000 2.742 556 L HA 0.056 4.397 4.340 0.001 0.000 0.275 556 L C 0.014 176.969 176.870 0.141 0.000 1.141 556 L CA 0.342 55.273 54.840 0.151 0.000 0.987 556 L CB -0.387 41.734 42.059 0.104 0.000 1.319 556 L HN 0.705 nan 8.230 nan 0.000 0.478 557 Q N 0.000 119.873 119.800 0.121 0.000 2.315 557 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 557 Q CA 0.000 55.858 55.803 0.092 0.000 1.022 557 Q CB 0.000 28.800 28.738 0.103 0.000 1.108 557 Q HN 0.000 nan 8.270 nan 0.000 0.481