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 3my0_1_Q DATA FIRST_RESID 0 DATA SEQUENCE MXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXQRTVA DATA SEQUENCE RQVALVECVG KGRYGEVWRG LWHGESVAVK IFSSRDEQSW FRETEIYNTV DATA SEQUENCE LLRHDNILGF IASDMTXXXX XXQLWLITHY HEHGSLYDFL QRQTLEPHLA DATA SEQUENCE LRLAVSAACG LAHLHVEIFG TQGKPAIAHR DFKSRNVLVK SNLQCCIADL DATA SEQUENCE GLAVMHSQGS DYLDIGNNPR VGTKRYMAPE VLDEQIRTDC FESYKWTDIW DATA SEQUENCE AFGLVLWEIA RRTIVNGIVE DYRPPFYDVV PNDPSFEDMK KVVCVDQQTP DATA SEQUENCE TIPNRLAADP VLSGLAQMMR ECWYPNPSAR LTALRIKKTL QKIS 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.323 176.300 0.038 0.000 1.140 0 M CA 0.000 55.329 55.300 0.049 0.000 0.988 0 M CB 0.000 32.625 32.600 0.041 0.000 1.302 196 R N 0.727 121.218 120.500 -0.015 0.000 2.293 196 R HA -0.003 4.337 4.340 0.000 0.000 0.219 196 R C 1.690 177.958 176.300 -0.052 0.000 1.091 196 R CA 1.882 57.959 56.100 -0.038 0.000 1.004 196 R CB -1.021 29.265 30.300 -0.022 0.000 0.865 196 R HN 0.161 nan 8.270 nan 0.000 0.469 197 T N -1.148 113.390 114.554 -0.026 0.000 3.044 197 T HA 0.070 4.420 4.350 0.000 0.000 0.255 197 T C 1.815 176.499 174.700 -0.027 0.000 1.073 197 T CA 1.206 63.312 62.100 0.010 0.000 1.125 197 T CB 0.010 68.926 68.868 0.080 0.000 0.908 197 T HN 0.235 nan 8.240 nan 0.000 0.480 198 V N 1.550 121.366 119.914 -0.165 0.000 2.649 198 V HA 0.152 4.272 4.120 0.000 0.000 0.248 198 V C 2.928 178.730 176.094 -0.487 0.000 1.054 198 V CA 1.295 63.255 62.300 -0.566 0.000 1.073 198 V CB -1.027 30.248 31.823 -0.913 0.000 0.699 198 V HN 0.482 nan 8.190 nan 0.000 0.463 199 A N 0.510 123.183 122.820 -0.245 0.000 2.070 199 A HA -0.151 4.169 4.320 0.000 0.000 0.220 199 A C 2.463 179.965 177.584 -0.136 0.000 1.159 199 A CA 2.123 54.092 52.037 -0.112 0.000 0.656 199 A CB -0.533 18.373 19.000 -0.158 0.000 0.800 199 A HN 0.538 nan 8.150 nan 0.000 0.453 200 R N -1.970 118.455 120.500 -0.125 0.000 2.090 200 R HA 0.201 4.541 4.340 0.000 0.000 0.219 200 R C 2.354 178.649 176.300 -0.008 0.000 1.100 200 R CA 1.762 57.818 56.100 -0.073 0.000 0.991 200 R CB -1.496 28.777 30.300 -0.045 0.000 0.893 200 R HN 0.777 nan 8.270 nan 0.000 0.443 201 Q N 0.035 119.842 119.800 0.013 0.000 2.331 201 Q HA 0.420 4.760 4.340 0.000 0.000 0.203 201 Q C 1.332 177.400 176.000 0.113 0.000 0.944 201 Q CA 0.790 56.672 55.803 0.131 0.000 0.892 201 Q CB -0.398 28.553 28.738 0.355 0.000 0.983 201 Q HN 0.441 nan 8.270 nan 0.000 0.482 202 V N 1.893 121.776 119.914 -0.051 0.000 2.599 202 V HA 0.426 4.547 4.120 0.000 0.000 0.300 202 V C 0.490 176.622 176.094 0.064 0.000 1.034 202 V CA 0.073 62.362 62.300 -0.018 0.000 1.115 202 V CB 0.675 32.426 31.823 -0.120 0.000 0.934 202 V HN 0.629 nan 8.190 nan 0.000 0.485 203 A N 5.283 128.143 122.820 0.067 0.000 2.292 203 A HA 0.828 5.148 4.320 0.000 0.000 0.319 203 A C -0.169 177.421 177.584 0.011 0.000 1.206 203 A CA -0.412 51.653 52.037 0.046 0.000 0.835 203 A CB 0.997 20.032 19.000 0.058 0.000 1.164 203 A HN 1.472 nan 8.150 nan 0.000 0.505 204 L N 2.812 124.020 121.223 -0.025 0.000 2.290 204 L HA 0.615 4.955 4.340 0.000 0.000 0.284 204 L C 0.751 177.666 176.870 0.075 0.000 1.078 204 L CA -0.175 54.641 54.840 -0.040 0.000 0.815 204 L CB 0.097 41.987 42.059 -0.283 0.000 1.162 204 L HN 0.739 nan 8.230 nan 0.000 0.435 205 V N 1.613 121.627 119.914 0.167 0.000 2.911 205 V HA 0.244 4.364 4.120 0.000 0.000 0.237 205 V C 0.681 176.911 176.094 0.227 0.000 1.156 205 V CA 0.856 63.245 62.300 0.149 0.000 1.180 205 V CB 0.723 32.573 31.823 0.045 0.000 0.932 205 V HN 1.009 nan 8.190 nan 0.000 0.483 206 E N -0.737 119.581 120.200 0.196 0.000 2.308 206 E HA 0.329 4.679 4.350 0.000 0.000 0.275 206 E C -1.373 174.946 176.600 -0.468 0.000 0.890 206 E CA -0.556 55.808 56.400 -0.060 0.000 0.754 206 E CB 2.040 31.685 29.700 -0.092 0.000 1.207 206 E HN 0.247 nan 8.360 nan 0.000 0.426 207 C N 5.531 124.078 119.300 -1.255 0.000 2.349 207 C HA 0.383 4.843 4.460 0.000 0.000 0.348 207 C C 1.234 175.796 174.990 -0.713 0.000 1.223 207 C CA -0.093 57.881 59.018 -1.740 0.000 1.746 207 C CB -0.839 25.715 27.740 -1.977 0.000 2.360 207 C HN 0.633 nan 8.230 nan 0.000 0.533 208 V N 4.165 123.808 119.914 -0.452 0.000 3.578 208 V HA 0.582 4.702 4.120 0.000 0.000 0.290 208 V C 0.733 176.764 176.094 -0.105 0.000 1.376 208 V CA 0.688 62.884 62.300 -0.173 0.000 1.083 208 V CB -0.475 31.346 31.823 -0.002 0.000 0.911 208 V HN 1.078 nan 8.190 nan 0.000 0.433 209 G N -0.733 107.982 108.800 -0.143 0.000 2.732 209 G HA2 0.729 4.689 3.960 0.000 0.000 0.296 209 G HA3 0.729 4.689 3.960 0.000 0.000 0.296 209 G C -1.272 173.614 174.900 -0.024 0.000 1.448 209 G CA 0.041 45.135 45.100 -0.011 0.000 0.911 209 G HN 0.666 nan 8.290 nan 0.000 0.528 210 K N -0.713 119.668 120.400 -0.032 0.000 2.542 210 K HA 1.014 5.335 4.320 0.000 0.000 0.259 210 K C -0.006 176.406 176.600 -0.313 0.000 0.932 210 K CA 0.075 56.261 56.287 -0.168 0.000 0.820 210 K CB 1.777 34.210 32.500 -0.111 0.000 1.345 210 K HN 2.525 nan 8.250 nan 0.000 0.432 211 G N -0.035 108.403 108.800 -0.602 0.000 2.427 211 G HA2 0.380 4.340 3.960 0.000 0.000 0.306 211 G HA3 0.380 4.340 3.960 0.000 0.000 0.306 211 G C 0.254 174.833 174.900 -0.536 0.000 1.280 211 G CA 0.212 44.964 45.100 -0.581 0.000 0.837 211 G HN 0.857 nan 8.290 nan 0.000 0.482 212 R N -0.849 119.471 120.500 -0.300 0.000 2.148 212 R HA -0.036 4.305 4.340 0.000 0.000 0.227 212 R C 2.077 178.331 176.300 -0.077 0.000 1.103 212 R CA 2.009 58.037 56.100 -0.121 0.000 0.983 212 R CB -0.628 29.672 30.300 0.001 0.000 0.874 212 R HN 0.636 nan 8.270 nan 0.000 0.451 213 Y N -0.089 120.225 120.300 0.023 0.000 2.509 213 Y HA 0.329 4.879 4.550 0.000 0.000 0.293 213 Y C 1.119 177.001 175.900 -0.031 0.000 1.133 213 Y CA -0.047 58.059 58.100 0.011 0.000 1.283 213 Y CB -0.157 38.279 38.460 -0.041 0.000 1.001 213 Y HN 0.232 nan 8.280 nan 0.000 0.555 214 G N -0.151 108.453 108.800 -0.326 0.000 2.253 214 G HA2 0.023 3.983 3.960 0.000 0.000 0.190 214 G HA3 0.023 3.983 3.960 0.000 0.000 0.190 214 G C -1.332 173.431 174.900 -0.229 0.000 1.274 214 G CA -0.375 44.643 45.100 -0.137 0.000 1.275 214 G HN 0.322 nan 8.290 nan 0.000 0.518 215 E N -1.261 118.966 120.200 0.044 0.000 2.356 215 E HA 0.586 4.936 4.350 0.000 0.000 0.275 215 E C -1.339 175.407 176.600 0.244 0.000 0.904 215 E CA -0.838 55.650 56.400 0.146 0.000 0.757 215 E CB 3.161 33.022 29.700 0.268 0.000 1.232 215 E HN 0.437 nan 8.360 nan 0.000 0.442 216 V N 1.759 121.791 119.914 0.196 0.000 2.495 216 V HA 0.452 4.572 4.120 0.000 0.000 0.298 216 V C -1.194 174.925 176.094 0.041 0.000 1.031 216 V CA -0.686 61.698 62.300 0.140 0.000 0.871 216 V CB 0.905 32.782 31.823 0.089 0.000 0.988 216 V HN 0.597 nan 8.190 nan 0.000 0.432 217 W N 2.773 124.024 121.300 -0.081 0.000 2.761 217 W HA 0.650 5.310 4.660 0.000 0.000 0.340 217 W C 0.166 176.606 176.519 -0.132 0.000 1.072 217 W CA -0.761 56.519 57.345 -0.108 0.000 1.215 217 W CB 1.532 30.881 29.460 -0.185 0.000 1.420 217 W HN 0.369 nan 8.180 nan 0.000 0.519 218 R N 1.535 122.030 120.500 -0.008 0.000 2.298 218 R HA 0.603 4.943 4.340 0.000 0.000 0.310 218 R C 0.150 176.364 176.300 -0.142 0.000 1.068 218 R CA -0.039 55.873 56.100 -0.315 0.000 0.957 218 R CB 0.238 30.223 30.300 -0.524 0.000 1.003 218 R HN 0.718 nan 8.270 nan 0.000 0.454 219 G N 3.535 112.227 108.800 -0.180 0.000 2.519 219 G HA2 0.488 4.448 3.960 0.000 0.000 0.307 219 G HA3 0.488 4.448 3.960 0.000 0.000 0.307 219 G C -1.427 173.439 174.900 -0.058 0.000 1.266 219 G CA -0.756 44.296 45.100 -0.081 0.000 0.970 219 G HN 0.480 nan 8.290 nan 0.000 0.481 220 L N 0.765 121.994 121.223 0.010 0.000 2.296 220 L HA 0.541 4.881 4.340 0.000 0.000 0.286 220 L C -1.317 175.658 176.870 0.175 0.000 1.023 220 L CA -0.829 54.048 54.840 0.062 0.000 0.812 220 L CB 1.751 43.837 42.059 0.045 0.000 1.223 220 L HN 0.592 nan 8.230 nan 0.000 0.421 221 W N 4.527 125.785 121.300 -0.070 0.000 2.587 221 W HA 0.356 5.016 4.660 0.000 0.000 0.324 221 W C -0.065 176.405 176.519 -0.082 0.000 1.008 221 W CA -0.866 56.394 57.345 -0.141 0.000 1.265 221 W CB 0.201 29.546 29.460 -0.191 0.000 1.328 221 W HN 0.593 nan 8.180 nan 0.000 0.432 222 H N 4.447 123.403 119.070 -0.191 0.000 2.506 222 H HA -0.166 4.390 4.556 0.000 0.000 0.323 222 H C 1.512 176.746 175.328 -0.156 0.000 1.076 222 H CA 1.205 57.093 56.048 -0.267 0.000 1.108 222 H CB -0.886 28.563 29.762 -0.522 0.000 1.569 222 H HN 1.038 nan 8.280 nan 0.000 0.399 223 G N -0.292 108.531 108.800 0.038 0.000 2.396 223 G HA2 -0.354 3.606 3.960 0.000 0.000 0.242 223 G HA3 -0.354 3.606 3.960 0.000 0.000 0.242 223 G C 0.306 175.214 174.900 0.014 0.000 1.069 223 G CA 0.641 45.750 45.100 0.016 0.000 0.633 223 G HN 0.590 nan 8.290 nan 0.000 0.517 224 E N 0.725 120.934 120.200 0.015 0.000 2.314 224 E HA 0.585 4.935 4.350 0.000 0.000 0.262 224 E C -0.227 176.403 176.600 0.050 0.000 1.093 224 E CA -0.140 56.276 56.400 0.026 0.000 0.908 224 E CB 1.057 30.771 29.700 0.023 0.000 1.091 224 E HN 0.180 nan 8.360 nan 0.000 0.425 225 S N 0.793 116.515 115.700 0.037 0.000 2.525 225 S HA 0.389 4.860 4.470 0.000 0.000 0.278 225 S C -0.468 174.165 174.600 0.055 0.000 1.234 225 S CA -0.805 57.395 58.200 -0.001 0.000 1.058 225 S CB 0.931 64.122 63.200 -0.014 0.000 0.983 225 S HN 0.376 nan 8.310 nan 0.000 0.495 226 V N 0.073 119.990 119.914 0.006 0.000 3.040 226 V HA 1.000 5.120 4.120 0.000 0.000 0.312 226 V C -0.308 175.796 176.094 0.016 0.000 1.115 226 V CA -1.399 60.939 62.300 0.063 0.000 0.998 226 V CB 1.425 33.281 31.823 0.056 0.000 1.042 226 V HN 0.881 nan 8.190 nan 0.000 0.433 227 A N 2.240 125.129 122.820 0.115 0.000 2.290 227 A HA 0.797 5.117 4.320 0.000 0.000 0.310 227 A C -0.434 177.158 177.584 0.014 0.000 1.202 227 A CA -0.570 51.547 52.037 0.133 0.000 0.837 227 A CB 1.075 20.200 19.000 0.207 0.000 1.139 227 A HN 1.428 nan 8.150 nan 0.000 0.509 228 V N 3.698 123.592 119.914 -0.032 0.000 2.304 228 V HA 0.271 4.391 4.120 0.000 0.000 0.278 228 V C 0.204 176.224 176.094 -0.124 0.000 1.018 228 V CA -0.578 61.623 62.300 -0.165 0.000 0.814 228 V CB 1.042 32.605 31.823 -0.433 0.000 1.021 228 V HN 0.897 nan 8.190 nan 0.000 0.440 229 K N 5.671 126.047 120.400 -0.039 0.000 2.284 229 K HA 0.512 4.832 4.320 0.000 0.000 0.287 229 K C -0.675 175.919 176.600 -0.010 0.000 1.081 229 K CA -0.408 55.860 56.287 -0.031 0.000 0.910 229 K CB 0.526 32.982 32.500 -0.073 0.000 1.088 229 K HN 0.629 nan 8.250 nan 0.000 0.478 230 I N 5.802 126.337 120.570 -0.058 0.000 2.304 230 I HA 0.181 4.351 4.170 0.000 0.000 0.291 230 I C -0.172 176.036 176.117 0.152 0.000 1.018 230 I CA -0.653 60.675 61.300 0.047 0.000 1.260 230 I CB 0.482 38.444 38.000 -0.063 0.000 1.390 230 I HN 0.447 nan 8.210 nan 0.000 0.475 231 F N 3.872 123.920 119.950 0.163 0.000 2.382 231 F HA 0.226 4.753 4.527 0.000 0.000 0.331 231 F C 1.226 177.090 175.800 0.107 0.000 1.121 231 F CA -0.213 57.891 58.000 0.173 0.000 1.183 231 F CB 1.197 40.312 39.000 0.192 0.000 1.207 231 F HN 0.476 nan 8.300 nan 0.000 0.555 232 S N 0.259 116.119 115.700 0.266 0.000 2.617 232 S HA 0.154 4.624 4.470 0.000 0.000 0.269 232 S C 0.844 175.539 174.600 0.159 0.000 1.292 232 S CA -0.526 57.767 58.200 0.156 0.000 1.010 232 S CB 1.370 64.624 63.200 0.090 0.000 0.944 232 S HN 0.624 nan 8.310 nan 0.000 0.536 233 S N 1.295 117.050 115.700 0.092 0.000 2.400 233 S HA -0.123 4.347 4.470 0.000 0.000 0.232 233 S C 1.663 176.309 174.600 0.077 0.000 1.025 233 S CA 1.126 59.364 58.200 0.064 0.000 0.993 233 S CB -0.404 62.816 63.200 0.034 0.000 0.808 233 S HN 0.725 nan 8.310 nan 0.000 0.478 234 R N 0.843 121.395 120.500 0.086 0.000 2.316 234 R HA 0.086 4.426 4.340 0.000 0.000 0.202 234 R C 0.589 176.969 176.300 0.132 0.000 1.029 234 R CA 0.880 57.034 56.100 0.090 0.000 1.018 234 R CB 0.021 30.366 30.300 0.075 0.000 0.888 234 R HN 0.189 nan 8.270 nan 0.000 0.471 235 D N -0.765 119.750 120.400 0.192 0.000 2.599 235 D HA 0.054 4.694 4.640 0.000 0.000 0.249 235 D C 0.411 176.896 176.300 0.308 0.000 1.313 235 D CA -0.012 54.155 54.000 0.279 0.000 0.815 235 D CB 0.341 41.368 40.800 0.380 0.000 1.077 235 D HN 0.053 nan 8.370 nan 0.000 0.492 236 E N -0.150 120.163 120.200 0.190 0.000 2.130 236 E HA -0.213 4.137 4.350 0.000 0.000 0.196 236 E C 1.549 178.267 176.600 0.197 0.000 0.998 236 E CA 0.996 57.475 56.400 0.132 0.000 0.806 236 E CB 0.190 29.920 29.700 0.051 0.000 0.738 236 E HN 0.480 nan 8.360 nan 0.000 0.459 237 Q N -0.010 119.894 119.800 0.173 0.000 2.224 237 Q HA -0.060 4.280 4.340 0.000 0.000 0.203 237 Q C 2.217 178.340 176.000 0.206 0.000 0.970 237 Q CA 0.800 56.714 55.803 0.185 0.000 0.865 237 Q CB 0.094 28.905 28.738 0.122 0.000 0.922 237 Q HN 0.114 nan 8.270 nan 0.000 0.445 238 S N 0.584 116.408 115.700 0.206 0.000 2.368 238 S HA -0.145 4.325 4.470 0.000 0.000 0.224 238 S C 1.253 175.898 174.600 0.074 0.000 1.029 238 S CA 0.855 59.181 58.200 0.210 0.000 0.988 238 S CB -0.315 63.122 63.200 0.395 0.000 0.838 238 S HN 0.583 nan 8.310 nan 0.000 0.462 239 W N 1.466 122.489 121.300 -0.461 0.000 2.358 239 W HA -0.162 4.498 4.660 0.000 0.000 0.303 239 W C 1.768 178.146 176.519 -0.235 0.000 1.208 239 W CA 1.094 57.936 57.345 -0.838 0.000 1.274 239 W CB -0.485 28.253 29.460 -1.203 0.000 1.138 239 W HN 0.266 nan 8.180 nan 0.000 0.515 240 F N 1.702 121.581 119.950 -0.119 0.000 2.113 240 F HA -0.129 4.398 4.527 0.000 0.000 0.297 240 F C 2.614 178.226 175.800 -0.312 0.000 1.103 240 F CA 2.382 60.218 58.000 -0.274 0.000 1.248 240 F CB -0.911 38.108 39.000 0.031 0.000 0.999 240 F HN -0.210 nan 8.300 nan 0.000 0.475 241 R N 0.911 121.333 120.500 -0.131 0.000 2.091 241 R HA -0.188 4.153 4.340 0.000 0.000 0.238 241 R C 2.225 178.333 176.300 -0.320 0.000 1.136 241 R CA 2.118 58.087 56.100 -0.218 0.000 0.959 241 R CB -0.869 29.389 30.300 -0.070 0.000 0.856 241 R HN 0.499 nan 8.270 nan 0.000 0.437 242 E N -1.494 118.544 120.200 -0.270 0.000 2.107 242 E HA -0.098 4.252 4.350 0.000 0.000 0.191 242 E C 1.343 177.755 176.600 -0.313 0.000 0.982 242 E CA 1.558 57.816 56.400 -0.236 0.000 0.809 242 E CB 0.095 29.797 29.700 0.004 0.000 0.756 242 E HN 0.371 nan 8.360 nan 0.000 0.459 243 T N 0.304 114.542 114.554 -0.527 0.000 2.777 243 T HA -0.178 4.172 4.350 0.000 0.000 0.266 243 T C 2.021 176.394 174.700 -0.546 0.000 1.040 243 T CA 1.687 63.428 62.100 -0.598 0.000 1.141 243 T CB -0.489 67.784 68.868 -0.992 0.000 0.868 243 T HN 0.446 nan 8.240 nan 0.000 0.444 244 E N 1.402 121.225 120.200 -0.627 0.000 2.038 244 E HA -0.099 4.251 4.350 0.000 0.000 0.195 244 E C 2.062 178.429 176.600 -0.389 0.000 1.000 244 E CA 1.442 57.524 56.400 -0.530 0.000 0.803 244 E CB -1.007 28.331 29.700 -0.603 0.000 0.750 244 E HN 0.635 nan 8.360 nan 0.000 0.448 245 I N -0.903 119.430 120.570 -0.395 0.000 2.226 245 I HA -0.207 3.963 4.170 0.000 0.000 0.245 245 I C 2.631 178.520 176.117 -0.381 0.000 1.100 245 I CA 1.433 62.511 61.300 -0.371 0.000 1.374 245 I CB -0.234 37.512 38.000 -0.423 0.000 1.057 245 I HN 0.292 nan 8.210 nan 0.000 0.413 246 Y N 0.759 120.770 120.300 -0.482 0.000 2.293 246 Y HA -0.142 4.408 4.550 0.000 0.000 0.291 246 Y C 2.345 177.875 175.900 -0.616 0.000 1.137 246 Y CA 1.053 58.740 58.100 -0.687 0.000 1.202 246 Y CB -0.502 37.136 38.460 -1.369 0.000 0.990 246 Y HN 0.209 nan 8.280 nan 0.000 0.537 247 N N -1.547 116.943 118.700 -0.350 0.000 2.422 247 N HA -0.039 4.701 4.740 0.000 0.000 0.181 247 N C 1.240 176.674 175.510 -0.127 0.000 1.080 247 N CA 1.028 53.963 53.050 -0.191 0.000 0.893 247 N CB 0.181 38.567 38.487 -0.168 0.000 0.973 247 N HN 0.250 nan 8.380 nan 0.000 0.456 248 T N -0.773 113.687 114.554 -0.156 0.000 2.964 248 T HA 0.231 4.581 4.350 0.000 0.000 0.249 248 T C 0.381 175.020 174.700 -0.102 0.000 1.000 248 T CA 0.060 62.086 62.100 -0.124 0.000 0.992 248 T CB 1.166 69.942 68.868 -0.153 0.000 1.087 248 T HN -0.226 nan 8.240 nan 0.000 0.489 249 V N 3.040 122.885 119.914 -0.115 0.000 2.417 249 V HA 0.455 4.575 4.120 0.000 0.000 0.291 249 V C -0.614 175.454 176.094 -0.043 0.000 1.024 249 V CA -1.080 61.162 62.300 -0.095 0.000 0.861 249 V CB 1.782 33.523 31.823 -0.137 0.000 0.985 249 V HN 0.188 nan 8.190 nan 0.000 0.436 250 L N 5.780 126.994 121.223 -0.016 0.000 2.536 250 L HA 0.248 4.589 4.340 0.000 0.000 0.282 250 L C 0.409 177.324 176.870 0.075 0.000 1.147 250 L CA 0.629 55.491 54.840 0.036 0.000 0.936 250 L CB 0.061 42.141 42.059 0.035 0.000 1.279 250 L HN 0.629 nan 8.230 nan 0.000 0.461 251 L N 3.779 125.074 121.223 0.121 0.000 2.781 251 L HA 0.313 4.653 4.340 0.000 0.000 0.245 251 L C 0.921 177.972 176.870 0.302 0.000 1.118 251 L CA 0.034 54.994 54.840 0.201 0.000 0.918 251 L CB -0.175 41.950 42.059 0.110 0.000 1.246 251 L HN 0.672 nan 8.230 nan 0.000 0.526 252 R N -0.064 120.573 120.500 0.228 0.000 2.523 252 R HA 0.124 4.464 4.340 0.000 0.000 0.281 252 R C -0.298 176.112 176.300 0.184 0.000 0.969 252 R CA 0.574 56.794 56.100 0.200 0.000 1.093 252 R CB -0.212 30.179 30.300 0.151 0.000 0.917 252 R HN 0.172 nan 8.270 nan 0.000 0.408 253 H N 1.008 120.088 119.070 0.016 0.000 3.140 253 H HA 0.024 4.580 4.556 0.000 0.000 0.336 253 H C -0.447 174.868 175.328 -0.021 0.000 1.142 253 H CA -0.633 55.342 56.048 -0.122 0.000 1.308 253 H CB 1.706 31.197 29.762 -0.452 0.000 1.970 253 H HN 0.742 nan 8.280 nan 0.000 0.521 254 D N 2.288 122.479 120.400 -0.348 0.000 2.190 254 D HA -0.143 4.497 4.640 0.000 0.000 0.200 254 D C 0.391 176.727 176.300 0.060 0.000 0.992 254 D CA 1.398 55.325 54.000 -0.121 0.000 0.854 254 D CB 0.166 40.847 40.800 -0.198 0.000 0.936 254 D HN 0.521 nan 8.370 nan 0.000 0.462 255 N N -0.553 118.308 118.700 0.268 0.000 2.320 255 N HA 0.258 4.998 4.740 0.000 0.000 0.237 255 N C -0.355 175.296 175.510 0.235 0.000 1.129 255 N CA -0.048 53.153 53.050 0.250 0.000 0.854 255 N CB 1.022 39.671 38.487 0.269 0.000 1.083 255 N HN 0.085 nan 8.380 nan 0.000 0.504 256 I N 0.830 121.546 120.570 0.244 0.000 2.619 256 I HA 0.196 4.366 4.170 0.000 0.000 0.292 256 I C -0.883 175.387 176.117 0.255 0.000 1.100 256 I CA -1.196 60.251 61.300 0.245 0.000 1.043 256 I CB 2.321 40.480 38.000 0.266 0.000 1.239 256 I HN -0.066 nan 8.210 nan 0.000 0.420 257 L N 5.531 126.916 121.223 0.269 0.000 2.513 257 L HA 0.306 4.646 4.340 0.000 0.000 0.272 257 L C 0.709 177.698 176.870 0.198 0.000 1.187 257 L CA 0.515 55.516 54.840 0.268 0.000 0.895 257 L CB 0.383 42.599 42.059 0.261 0.000 1.147 257 L HN 0.679 nan 8.230 nan 0.000 0.483 258 G N 4.964 113.798 108.800 0.058 0.000 2.365 258 G HA2 0.164 4.124 3.960 0.000 0.000 0.249 258 G HA3 0.164 4.124 3.960 0.000 0.000 0.249 258 G C -0.756 173.889 174.900 -0.424 0.000 1.288 258 G CA -0.443 44.484 45.100 -0.289 0.000 0.887 258 G HN 0.664 nan 8.290 nan 0.000 0.524 259 F N 2.938 122.577 119.950 -0.519 0.000 2.394 259 F HA 0.553 5.080 4.527 0.000 0.000 0.340 259 F C 0.825 176.409 175.800 -0.359 0.000 1.105 259 F CA -0.875 56.751 58.000 -0.623 0.000 1.124 259 F CB 1.069 39.524 39.000 -0.909 0.000 1.145 259 F HN 0.311 nan 8.300 nan 0.000 0.505 260 I N 3.545 123.521 120.570 -0.990 0.000 3.366 260 I HA 0.418 4.588 4.170 0.000 0.000 0.267 260 I C 0.359 175.876 176.117 -1.000 0.000 1.149 260 I CA 0.078 60.951 61.300 -0.712 0.000 1.436 260 I CB 0.355 38.136 38.000 -0.365 0.000 1.379 260 I HN 0.645 nan 8.210 nan 0.000 0.460 261 A N -0.199 121.905 122.820 -1.194 0.000 2.610 261 A HA 0.715 5.035 4.320 0.000 0.000 0.291 261 A C -1.164 176.230 177.584 -0.316 0.000 1.086 261 A CA -0.334 51.276 52.037 -0.711 0.000 0.677 261 A CB 1.791 20.567 19.000 -0.372 0.000 1.278 261 A HN -0.042 nan 8.150 nan 0.000 0.414 262 S N -0.165 115.585 115.700 0.083 0.000 2.571 262 S HA 0.677 5.147 4.470 0.000 0.000 0.284 262 S C -1.764 173.023 174.600 0.311 0.000 1.128 262 S CA -0.303 58.088 58.200 0.318 0.000 0.970 262 S CB 1.511 64.897 63.200 0.308 0.000 1.039 262 S HN 0.984 nan 8.310 nan 0.000 0.485 263 D N 2.471 123.122 120.400 0.418 0.000 2.596 263 D HA 0.482 5.122 4.640 0.000 0.000 0.234 263 D C -1.270 175.118 176.300 0.147 0.000 1.181 263 D CA -0.448 53.683 54.000 0.219 0.000 0.856 263 D CB 1.746 42.553 40.800 0.012 0.000 1.498 263 D HN 0.540 nan 8.370 nan 0.000 0.446 264 M N 2.392 121.980 119.600 -0.020 0.000 2.204 264 M HA 0.368 4.848 4.480 0.000 0.000 0.293 264 M C -0.968 175.190 176.300 -0.235 0.000 0.994 264 M CA -0.302 54.891 55.300 -0.178 0.000 0.925 264 M CB 1.565 34.102 32.600 -0.104 0.000 1.577 264 M HN 0.458 nan 8.290 nan 0.000 0.439 273 L N 1.383 122.531 121.223 -0.124 0.000 2.296 273 L HA 0.835 5.175 4.340 0.000 0.000 0.286 273 L C -0.957 176.051 176.870 0.230 0.000 1.023 273 L CA -0.874 53.706 54.840 -0.432 0.000 0.812 273 L CB 1.179 42.503 42.059 -1.226 0.000 1.223 273 L HN 0.833 nan 8.230 nan 0.000 0.421 274 W N 3.360 124.686 121.300 0.044 0.000 2.627 274 W HA 0.712 5.372 4.660 0.000 0.000 0.339 274 W C -0.106 176.737 176.519 0.540 0.000 1.058 274 W CA -0.773 56.743 57.345 0.285 0.000 1.223 274 W CB 1.661 31.194 29.460 0.122 0.000 1.389 274 W HN 0.195 nan 8.180 nan 0.000 0.541 275 L N 4.302 125.939 121.223 0.691 0.000 2.372 275 L HA 0.761 5.102 4.340 0.000 0.000 0.274 275 L C -0.903 176.107 176.870 0.233 0.000 0.988 275 L CA -1.022 54.131 54.840 0.521 0.000 0.833 275 L CB 0.761 43.227 42.059 0.678 0.000 1.236 275 L HN 0.441 nan 8.230 nan 0.000 0.410 276 I N 3.105 123.710 120.570 0.058 0.000 2.354 276 I HA 0.780 4.950 4.170 0.000 0.000 0.292 276 I C 0.753 176.751 176.117 -0.197 0.000 0.989 276 I CA -0.389 60.858 61.300 -0.089 0.000 1.188 276 I CB 2.101 39.999 38.000 -0.168 0.000 1.342 276 I HN 0.857 nan 8.210 nan 0.000 0.457 277 T N 0.397 114.885 114.554 -0.109 0.000 2.838 277 T HA 0.457 4.807 4.350 0.000 0.000 0.292 277 T C -0.276 174.413 174.700 -0.018 0.000 1.113 277 T CA -0.914 61.106 62.100 -0.134 0.000 1.008 277 T CB 0.778 69.613 68.868 -0.056 0.000 1.259 277 T HN 0.497 nan 8.240 nan 0.000 0.520 278 H N -0.504 118.535 119.070 -0.053 0.000 2.929 278 H HA 0.240 4.796 4.556 0.000 0.000 0.358 278 H C -1.020 174.201 175.328 -0.177 0.000 1.111 278 H CA -0.100 55.879 56.048 -0.115 0.000 1.409 278 H CB 0.288 29.950 29.762 -0.166 0.000 1.373 278 H HN 0.545 nan 8.280 nan 0.000 0.610 279 Y N 1.471 121.641 120.300 -0.217 0.000 2.360 279 Y HA 0.230 4.780 4.550 0.000 0.000 0.337 279 Y C -0.849 174.791 175.900 -0.434 0.000 1.039 279 Y CA -0.912 57.048 58.100 -0.233 0.000 1.109 279 Y CB 0.791 39.194 38.460 -0.096 0.000 1.201 279 Y HN 0.623 nan 8.280 nan 0.000 0.458 280 H N 4.383 123.078 119.070 -0.626 0.000 2.708 280 H HA 0.251 4.807 4.556 0.000 0.000 0.320 280 H C 0.525 175.408 175.328 -0.742 0.000 0.991 280 H CA -0.572 55.167 56.048 -0.514 0.000 1.243 280 H CB 1.589 31.199 29.762 -0.253 0.000 1.446 280 H HN 0.796 nan 8.280 nan 0.000 0.502 281 E N 1.538 121.463 120.200 -0.459 0.000 2.085 281 E HA -0.218 4.132 4.350 0.000 0.000 0.194 281 E C 0.773 177.304 176.600 -0.114 0.000 0.994 281 E CA 1.169 57.397 56.400 -0.287 0.000 0.801 281 E CB 0.051 29.668 29.700 -0.138 0.000 0.743 281 E HN 0.737 nan 8.360 nan 0.000 0.453 282 H N -0.266 118.769 119.070 -0.059 0.000 2.518 282 H HA -0.009 4.547 4.556 0.000 0.000 0.289 282 H C 1.271 176.604 175.328 0.008 0.000 1.051 282 H CA -0.016 56.043 56.048 0.018 0.000 1.280 282 H CB 0.106 29.865 29.762 -0.005 0.000 1.380 282 H HN 0.275 nan 8.280 nan 0.000 0.566 283 G N 0.234 109.055 108.800 0.035 0.000 2.553 283 G HA2 -0.329 3.631 3.960 0.000 0.000 0.242 283 G HA3 -0.329 3.631 3.960 0.000 0.000 0.242 283 G C 0.143 175.056 174.900 0.021 0.000 1.277 283 G CA -0.108 44.998 45.100 0.009 0.000 0.910 283 G HN 0.545 nan 8.290 nan 0.000 0.576 284 S N -0.622 115.099 115.700 0.034 0.000 2.624 284 S HA 0.500 4.970 4.470 0.000 0.000 0.263 284 S C 1.499 176.133 174.600 0.057 0.000 1.287 284 S CA 0.304 58.519 58.200 0.024 0.000 0.990 284 S CB 1.520 64.737 63.200 0.029 0.000 0.950 284 S HN 1.753 nan 8.310 nan 0.000 0.561 285 L N 0.619 121.859 121.223 0.028 0.000 2.083 285 L HA -0.024 4.316 4.340 0.000 0.000 0.209 285 L C 2.115 179.035 176.870 0.084 0.000 1.083 285 L CA 1.763 56.637 54.840 0.058 0.000 0.752 285 L CB -1.419 40.648 42.059 0.014 0.000 0.899 285 L HN 0.871 nan 8.230 nan 0.000 0.433 286 Y N 0.516 120.783 120.300 -0.055 0.000 2.081 286 Y HA -0.322 4.228 4.550 0.000 0.000 0.280 286 Y C 2.357 178.120 175.900 -0.227 0.000 1.163 286 Y CA 2.319 60.327 58.100 -0.153 0.000 1.135 286 Y CB -0.326 38.079 38.460 -0.091 0.000 0.970 286 Y HN 0.328 nan 8.280 nan 0.000 0.498 287 D N -0.484 119.949 120.400 0.055 0.000 2.104 287 D HA -0.226 4.414 4.640 0.000 0.000 0.194 287 D C 2.053 178.306 176.300 -0.078 0.000 0.994 287 D CA 1.657 55.649 54.000 -0.013 0.000 0.830 287 D CB -0.737 40.115 40.800 0.087 0.000 0.959 287 D HN 0.403 nan 8.370 nan 0.000 0.452 288 F N 1.587 121.442 119.950 -0.159 0.000 2.113 288 F HA -0.084 4.443 4.527 0.000 0.000 0.297 288 F C 2.273 177.944 175.800 -0.215 0.000 1.103 288 F CA 0.981 58.873 58.000 -0.179 0.000 1.248 288 F CB -0.328 38.579 39.000 -0.155 0.000 0.999 288 F HN -0.144 nan 8.300 nan 0.000 0.475 289 L N -0.215 120.914 121.223 -0.158 0.000 2.265 289 L HA -0.205 4.136 4.340 0.000 0.000 0.215 289 L C 2.331 178.969 176.870 -0.386 0.000 1.117 289 L CA 1.094 55.784 54.840 -0.249 0.000 0.782 289 L CB -0.699 41.289 42.059 -0.118 0.000 0.914 289 L HN 0.270 nan 8.230 nan 0.000 0.441 290 Q N 0.889 120.369 119.800 -0.533 0.000 2.020 290 Q HA -0.214 4.126 4.340 0.000 0.000 0.202 290 Q C 2.256 178.078 176.000 -0.296 0.000 0.982 290 Q CA 2.011 57.526 55.803 -0.481 0.000 0.838 290 Q CB 0.068 28.518 28.738 -0.480 0.000 0.899 290 Q HN 0.533 nan 8.270 nan 0.000 0.423 291 R N -1.224 119.093 120.500 -0.305 0.000 2.156 291 R HA 0.160 4.500 4.340 0.000 0.000 0.207 291 R C 0.485 176.597 176.300 -0.314 0.000 1.040 291 R CA 0.318 56.262 56.100 -0.260 0.000 1.013 291 R CB 0.149 30.317 30.300 -0.221 0.000 0.931 291 R HN 0.035 nan 8.270 nan 0.000 0.465 292 Q N 1.620 121.133 119.800 -0.479 0.000 2.266 292 Q HA 0.232 4.572 4.340 0.000 0.000 0.261 292 Q C -0.777 174.988 176.000 -0.392 0.000 0.985 292 Q CA -0.312 55.168 55.803 -0.539 0.000 0.873 292 Q CB 2.331 30.437 28.738 -1.052 0.000 1.306 292 Q HN 0.367 nan 8.270 nan 0.000 0.447 293 T N -0.853 113.537 114.554 -0.273 0.000 2.925 293 T HA 0.713 5.064 4.350 0.000 0.000 0.285 293 T C -0.076 174.536 174.700 -0.147 0.000 1.021 293 T CA -0.782 61.208 62.100 -0.182 0.000 1.042 293 T CB 0.692 69.479 68.868 -0.134 0.000 1.037 293 T HN 0.386 nan 8.240 nan 0.000 0.481 294 L N 1.284 122.451 121.223 -0.094 0.000 2.325 294 L HA 0.688 5.028 4.340 0.000 0.000 0.281 294 L C 0.823 177.678 176.870 -0.025 0.000 1.004 294 L CA -1.207 53.611 54.840 -0.038 0.000 0.823 294 L CB 0.906 42.962 42.059 -0.004 0.000 1.236 294 L HN 1.004 nan 8.230 nan 0.000 0.415 295 E N 3.819 124.015 120.200 -0.007 0.000 2.415 295 E HA 0.139 4.489 4.350 0.000 0.000 0.262 295 E C -2.078 174.544 176.600 0.036 0.000 1.038 295 E CA -1.408 54.997 56.400 0.009 0.000 0.921 295 E CB -0.192 29.517 29.700 0.015 0.000 0.950 295 E HN 0.523 nan 8.360 nan 0.000 0.438 296 P HA -0.260 nan 4.420 nan 0.000 0.216 296 P C 1.378 178.722 177.300 0.074 0.000 1.154 296 P CA 1.645 64.763 63.100 0.031 0.000 0.865 296 P CB 0.119 31.827 31.700 0.014 0.000 0.789 297 H N -0.357 118.710 119.070 -0.006 0.000 2.319 297 H HA -0.141 4.415 4.556 0.000 0.000 0.299 297 H C 1.798 177.129 175.328 0.006 0.000 1.092 297 H CA 1.491 57.539 56.048 -0.000 0.000 1.302 297 H CB -0.857 28.906 29.762 0.001 0.000 1.373 297 H HN -0.029 nan 8.280 nan 0.000 0.497 298 L N 0.776 122.130 121.223 0.218 0.000 2.109 298 L HA 0.049 4.389 4.340 0.000 0.000 0.207 298 L C 2.665 179.601 176.870 0.111 0.000 1.086 298 L CA 1.921 56.846 54.840 0.141 0.000 0.760 298 L CB -1.240 40.870 42.059 0.086 0.000 0.910 298 L HN 0.276 nan 8.230 nan 0.000 0.437 299 A N -0.418 122.450 122.820 0.080 0.000 1.917 299 A HA -0.208 4.112 4.320 0.000 0.000 0.219 299 A C 2.276 179.884 177.584 0.040 0.000 1.182 299 A CA 2.001 54.065 52.037 0.045 0.000 0.633 299 A CB -0.981 18.026 19.000 0.011 0.000 0.819 299 A HN 0.463 nan 8.150 nan 0.000 0.448 300 L N -0.734 120.515 121.223 0.042 0.000 2.093 300 L HA -0.093 4.247 4.340 0.000 0.000 0.208 300 L C 2.541 179.438 176.870 0.045 0.000 1.085 300 L CA 2.078 56.932 54.840 0.023 0.000 0.755 300 L CB -0.813 41.231 42.059 -0.026 0.000 0.904 300 L HN 0.546 nan 8.230 nan 0.000 0.435 301 R N -0.387 120.164 120.500 0.084 0.000 2.073 301 R HA -0.158 4.182 4.340 0.000 0.000 0.234 301 R C 2.418 178.749 176.300 0.053 0.000 1.134 301 R CA 1.316 57.468 56.100 0.086 0.000 0.952 301 R CB -0.141 30.236 30.300 0.128 0.000 0.850 301 R HN 0.329 nan 8.270 nan 0.000 0.433 302 L N -0.004 121.243 121.223 0.040 0.000 2.046 302 L HA -0.123 4.217 4.340 0.000 0.000 0.208 302 L C 2.695 179.595 176.870 0.049 0.000 1.077 302 L CA 1.349 56.200 54.840 0.018 0.000 0.747 302 L CB -0.594 41.470 42.059 0.008 0.000 0.896 302 L HN 0.319 nan 8.230 nan 0.000 0.432 303 A N -0.556 122.297 122.820 0.056 0.000 1.902 303 A HA -0.180 4.140 4.320 0.000 0.000 0.217 303 A C 2.424 180.105 177.584 0.160 0.000 1.181 303 A CA 1.920 54.012 52.037 0.091 0.000 0.623 303 A CB -0.935 18.104 19.000 0.064 0.000 0.818 303 A HN 0.202 nan 8.150 nan 0.000 0.443 304 V N 0.814 120.791 119.914 0.105 0.000 2.358 304 V HA -0.189 3.931 4.120 0.000 0.000 0.246 304 V C 2.841 178.997 176.094 0.104 0.000 1.047 304 V CA 2.885 65.241 62.300 0.094 0.000 1.035 304 V CB -0.468 31.387 31.823 0.053 0.000 0.658 304 V HN 0.792 nan 8.190 nan 0.000 0.452 305 S N 0.654 116.411 115.700 0.095 0.000 2.383 305 S HA -0.048 4.422 4.470 0.000 0.000 0.227 305 S C 2.155 176.835 174.600 0.134 0.000 1.026 305 S CA 1.238 59.495 58.200 0.094 0.000 0.981 305 S CB -0.693 62.540 63.200 0.056 0.000 0.818 305 S HN 0.786 nan 8.310 nan 0.000 0.472 306 A N 2.378 125.304 122.820 0.176 0.000 1.902 306 A HA 0.235 4.555 4.320 0.000 0.000 0.217 306 A C 2.551 180.336 177.584 0.335 0.000 1.181 306 A CA 1.872 54.083 52.037 0.290 0.000 0.623 306 A CB -1.527 17.675 19.000 0.336 0.000 0.818 306 A HN 0.870 nan 8.150 nan 0.000 0.443 307 A N -1.086 121.916 122.820 0.304 0.000 1.933 307 A HA -0.166 4.154 4.320 0.000 0.000 0.218 307 A C 2.291 179.848 177.584 -0.046 0.000 1.175 307 A CA 1.676 53.722 52.037 0.017 0.000 0.628 307 A CB -1.247 17.749 19.000 -0.006 0.000 0.814 307 A HN 0.608 nan 8.150 nan 0.000 0.444 308 C N -1.101 118.223 119.300 0.040 0.000 2.432 308 C HA 0.007 4.467 4.460 0.000 0.000 0.277 308 C C 3.029 178.011 174.990 -0.014 0.000 1.249 308 C CA 0.601 59.641 59.018 0.037 0.000 1.725 308 C CB -1.621 26.194 27.740 0.126 0.000 2.028 308 C HN 0.701 nan 8.230 nan 0.000 0.477 309 G N 0.283 109.110 108.800 0.046 0.000 2.491 309 G HA2 -0.252 3.708 3.960 0.000 0.000 0.218 309 G HA3 -0.252 3.708 3.960 0.000 0.000 0.218 309 G C 1.502 176.408 174.900 0.010 0.000 1.180 309 G CA 1.138 46.267 45.100 0.049 0.000 0.774 309 G HN 0.435 nan 8.290 nan 0.000 0.562 310 L N 1.303 122.493 121.223 -0.055 0.000 2.083 310 L HA 0.165 4.505 4.340 0.000 0.000 0.209 310 L C 3.138 179.795 176.870 -0.355 0.000 1.083 310 L CA 1.994 56.676 54.840 -0.264 0.000 0.752 310 L CB -0.683 41.064 42.059 -0.521 0.000 0.899 310 L HN 0.265 nan 8.230 nan 0.000 0.433 311 A N -1.675 120.992 122.820 -0.254 0.000 1.933 311 A HA -0.288 4.032 4.320 0.000 0.000 0.218 311 A C 2.398 179.945 177.584 -0.060 0.000 1.175 311 A CA 1.768 53.708 52.037 -0.162 0.000 0.628 311 A CB -1.036 17.900 19.000 -0.107 0.000 0.814 311 A HN 0.696 nan 8.150 nan 0.000 0.444 312 H N -0.185 118.776 119.070 -0.181 0.000 2.353 312 H HA -0.038 4.518 4.556 0.000 0.000 0.300 312 H C 1.956 177.228 175.328 -0.092 0.000 1.090 312 H CA 1.651 57.580 56.048 -0.199 0.000 1.327 312 H CB -0.110 29.365 29.762 -0.477 0.000 1.383 312 H HN 0.419 nan 8.280 nan 0.000 0.508 313 L N -0.156 121.026 121.223 -0.068 0.000 2.012 313 L HA -0.230 4.110 4.340 0.000 0.000 0.210 313 L C 2.672 179.589 176.870 0.078 0.000 1.073 313 L CA 1.528 56.361 54.840 -0.011 0.000 0.748 313 L CB -0.665 41.473 42.059 0.132 0.000 0.891 313 L HN 0.461 nan 8.230 nan 0.000 0.431 314 H N -1.756 117.276 119.070 -0.062 0.000 2.389 314 H HA -0.021 4.535 4.556 0.000 0.000 0.299 314 H C 0.737 176.055 175.328 -0.016 0.000 1.081 314 H CA 0.161 56.200 56.048 -0.015 0.000 1.345 314 H CB 0.369 30.098 29.762 -0.055 0.000 1.393 314 H HN 0.040 nan 8.280 nan 0.000 0.520 315 V N 2.351 122.293 119.914 0.047 0.000 2.488 315 V HA 0.006 4.126 4.120 0.000 0.000 0.277 315 V C -0.026 175.999 176.094 -0.114 0.000 1.046 315 V CA -0.275 62.020 62.300 -0.009 0.000 0.986 315 V CB 1.211 33.031 31.823 -0.005 0.000 0.989 315 V HN 0.317 nan 8.190 nan 0.000 0.475 316 E N 5.815 125.924 120.200 -0.150 0.000 2.360 316 E HA 0.296 4.646 4.350 0.000 0.000 0.269 316 E C -0.709 175.658 176.600 -0.389 0.000 1.022 316 E CA -0.222 55.958 56.400 -0.367 0.000 0.887 316 E CB 0.761 30.113 29.700 -0.580 0.000 0.990 316 E HN 0.692 nan 8.360 nan 0.000 0.426 317 I N 5.468 125.797 120.570 -0.401 0.000 2.354 317 I HA 0.206 4.376 4.170 0.000 0.000 0.286 317 I C -0.867 175.070 176.117 -0.300 0.000 1.007 317 I CA -0.697 60.465 61.300 -0.230 0.000 1.167 317 I CB 0.620 38.561 38.000 -0.097 0.000 1.320 317 I HN 0.473 nan 8.210 nan 0.000 0.458 318 F N 4.983 124.929 119.950 -0.005 0.000 2.390 318 F HA 0.691 5.218 4.527 0.000 0.000 0.361 318 F C 0.936 176.736 175.800 0.001 0.000 1.124 318 F CA -0.223 57.772 58.000 -0.008 0.000 1.149 318 F CB 1.330 40.326 39.000 -0.008 0.000 1.160 318 F HN 0.514 nan 8.300 nan 0.000 0.501 319 G N 0.645 109.530 108.800 0.142 0.000 2.430 319 G HA2 0.287 4.247 3.960 0.000 0.000 0.300 319 G HA3 0.287 4.247 3.960 0.000 0.000 0.300 319 G C 0.387 175.323 174.900 0.060 0.000 1.330 319 G CA -0.223 44.933 45.100 0.095 0.000 0.813 319 G HN 0.453 nan 8.290 nan 0.000 0.487 320 T N -3.674 110.908 114.554 0.047 0.000 2.803 320 T HA 0.167 4.517 4.350 0.000 0.000 0.269 320 T C 1.635 176.350 174.700 0.024 0.000 1.052 320 T CA 2.867 64.987 62.100 0.033 0.000 1.136 320 T CB -0.292 68.594 68.868 0.029 0.000 0.864 320 T HN 1.608 nan 8.240 nan 0.000 0.467 321 Q N 0.664 120.480 119.800 0.026 0.000 2.217 321 Q HA 0.670 5.010 4.340 0.000 0.000 0.340 321 Q C 0.721 176.730 176.000 0.015 0.000 0.893 321 Q CA -0.167 55.649 55.803 0.022 0.000 1.142 321 Q CB 0.005 28.762 28.738 0.032 0.000 1.288 321 Q HN 0.740 nan 8.270 nan 0.000 0.426 322 G N 1.002 109.799 108.800 -0.005 0.000 2.624 322 G HA2 0.600 4.560 3.960 0.000 0.000 0.217 322 G HA3 0.600 4.560 3.960 0.000 0.000 0.217 322 G C 0.230 175.083 174.900 -0.078 0.000 1.506 322 G CA 0.137 45.214 45.100 -0.039 0.000 1.072 322 G HN 0.725 nan 8.290 nan 0.000 0.568 323 K N -0.622 119.683 120.400 -0.159 0.000 2.587 323 K HA 0.420 4.740 4.320 0.000 0.000 0.276 323 K C -3.256 173.182 176.600 -0.270 0.000 0.956 323 K CA -1.690 54.486 56.287 -0.184 0.000 0.857 323 K CB 2.433 34.824 32.500 -0.182 0.000 1.431 323 K HN 0.283 nan 8.250 nan 0.000 0.420 324 P HA 0.109 nan 4.420 nan 0.000 0.276 324 P C -0.640 176.500 177.300 -0.266 0.000 1.261 324 P CA -0.454 62.477 63.100 -0.281 0.000 0.800 324 P CB 0.710 32.270 31.700 -0.233 0.000 1.066 325 A N 1.622 124.271 122.820 -0.284 0.000 2.450 325 A HA 0.421 4.741 4.320 0.000 0.000 0.255 325 A C 0.203 177.734 177.584 -0.089 0.000 1.096 325 A CA -0.085 51.848 52.037 -0.173 0.000 0.778 325 A CB -0.873 18.025 19.000 -0.170 0.000 1.031 325 A HN 0.429 nan 8.150 nan 0.000 0.494 326 I N 1.705 122.335 120.570 0.099 0.000 2.466 326 I HA 0.545 4.715 4.170 0.000 0.000 0.289 326 I C 0.350 176.600 176.117 0.221 0.000 1.026 326 I CA -0.315 61.067 61.300 0.137 0.000 1.078 326 I CB 2.122 40.124 38.000 0.003 0.000 1.249 326 I HN 0.674 nan 8.210 nan 0.000 0.429 327 A N 4.303 127.225 122.820 0.171 0.000 2.317 327 A HA 0.393 4.714 4.320 0.000 0.000 0.327 327 A C 0.487 178.132 177.584 0.103 0.000 1.178 327 A CA -0.430 51.620 52.037 0.022 0.000 0.817 327 A CB 0.636 19.474 19.000 -0.270 0.000 1.189 327 A HN 0.893 nan 8.150 nan 0.000 0.489 328 H N 1.776 120.924 119.070 0.130 0.000 2.284 328 H HA -0.027 4.529 4.556 0.000 0.000 0.304 328 H C 0.601 175.992 175.328 0.105 0.000 1.069 328 H CA 2.175 58.306 56.048 0.139 0.000 1.327 328 H CB 0.119 30.032 29.762 0.252 0.000 1.387 328 H HN 0.894 nan 8.280 nan 0.000 0.498 329 R N -0.550 120.157 120.500 0.344 0.000 3.840 329 R HA -0.171 4.169 4.340 0.000 0.000 0.464 329 R C -0.561 175.928 176.300 0.315 0.000 0.986 329 R CA 1.160 57.414 56.100 0.258 0.000 1.305 329 R CB -1.602 28.753 30.300 0.091 0.000 1.950 329 R HN 0.365 nan 8.270 nan 0.000 0.526 330 D N -0.326 120.382 120.400 0.512 0.000 3.078 330 D HA 0.150 4.790 4.640 0.000 0.000 0.363 330 D C -1.162 175.242 176.300 0.173 0.000 1.391 330 D CA -0.354 53.856 54.000 0.350 0.000 0.754 330 D CB -0.009 40.954 40.800 0.272 0.000 1.238 330 D HN 0.059 nan 8.370 nan 0.000 0.500 331 F N 2.635 122.549 119.950 -0.060 0.000 2.472 331 F HA 0.339 4.866 4.527 0.000 0.000 0.364 331 F C 0.361 175.989 175.800 -0.287 0.000 1.090 331 F CA 0.280 58.093 58.000 -0.312 0.000 1.188 331 F CB 0.214 39.135 39.000 -0.133 0.000 1.105 331 F HN 0.005 nan 8.300 nan 0.000 0.536 332 K N 1.773 121.644 120.400 -0.883 0.000 2.607 332 K HA 0.302 4.622 4.320 0.000 0.000 0.287 332 K C -0.002 176.188 176.600 -0.683 0.000 0.996 332 K CA -0.259 55.427 56.287 -1.001 0.000 0.876 332 K CB 1.089 32.817 32.500 -1.288 0.000 1.496 332 K HN 0.372 nan 8.250 nan 0.000 0.415 333 S N 0.265 115.776 115.700 -0.315 0.000 2.419 333 S HA -0.121 4.349 4.470 0.000 0.000 0.233 333 S C 1.542 176.088 174.600 -0.090 0.000 1.016 333 S CA 0.664 58.808 58.200 -0.094 0.000 0.974 333 S CB -0.414 62.908 63.200 0.203 0.000 0.786 333 S HN 0.616 nan 8.310 nan 0.000 0.492 334 R N 1.213 121.630 120.500 -0.138 0.000 2.236 334 R HA 0.193 4.533 4.340 0.000 0.000 0.208 334 R C 0.537 176.730 176.300 -0.178 0.000 1.036 334 R CA 0.632 56.647 56.100 -0.142 0.000 1.001 334 R CB -0.155 30.021 30.300 -0.207 0.000 0.896 334 R HN 0.360 nan 8.270 nan 0.000 0.464 335 N N 0.015 118.561 118.700 -0.256 0.000 2.279 335 N HA 0.087 4.828 4.740 0.000 0.000 0.226 335 N C -1.075 174.299 175.510 -0.227 0.000 1.126 335 N CA 0.197 53.118 53.050 -0.215 0.000 0.846 335 N CB 1.259 39.624 38.487 -0.203 0.000 1.050 335 N HN -0.127 nan 8.380 nan 0.000 0.502 336 V N 1.453 121.233 119.914 -0.224 0.000 2.531 336 V HA 0.445 4.565 4.120 0.000 0.000 0.301 336 V C 0.000 176.038 176.094 -0.094 0.000 1.034 336 V CA -0.772 61.431 62.300 -0.161 0.000 0.865 336 V CB 2.350 34.047 31.823 -0.210 0.000 0.995 336 V HN -0.029 nan 8.190 nan 0.000 0.424 337 L N 4.233 125.411 121.223 -0.074 0.000 2.352 337 L HA 0.665 5.005 4.340 0.000 0.000 0.269 337 L C -0.461 176.302 176.870 -0.178 0.000 1.034 337 L CA -0.767 54.016 54.840 -0.095 0.000 0.806 337 L CB 1.995 44.022 42.059 -0.054 0.000 1.244 337 L HN 0.360 nan 8.230 nan 0.000 0.447 338 V N 1.910 121.704 119.914 -0.200 0.000 2.357 338 V HA 0.325 4.445 4.120 0.000 0.000 0.284 338 V C 0.066 176.006 176.094 -0.257 0.000 1.018 338 V CA -0.916 61.212 62.300 -0.287 0.000 0.841 338 V CB 1.223 32.745 31.823 -0.502 0.000 0.991 338 V HN 0.640 nan 8.190 nan 0.000 0.437 339 K N 2.273 122.488 120.400 -0.309 0.000 2.117 339 K HA 0.338 4.658 4.320 0.000 0.000 0.240 339 K C 1.348 177.882 176.600 -0.110 0.000 1.031 339 K CA -0.303 55.824 56.287 -0.266 0.000 0.909 339 K CB 0.510 32.849 32.500 -0.267 0.000 1.097 339 K HN 0.572 nan 8.250 nan 0.000 0.492 340 S N 1.249 116.897 115.700 -0.088 0.000 2.374 340 S HA -0.179 4.292 4.470 0.000 0.000 0.227 340 S C 1.151 175.741 174.600 -0.016 0.000 1.037 340 S CA 1.961 60.111 58.200 -0.084 0.000 1.024 340 S CB -0.480 62.684 63.200 -0.060 0.000 0.861 340 S HN 0.689 nan 8.310 nan 0.000 0.456 341 N N 1.879 120.561 118.700 -0.029 0.000 2.421 341 N HA 0.120 4.860 4.740 0.000 0.000 0.201 341 N C 0.144 175.633 175.510 -0.034 0.000 1.198 341 N CA 0.016 53.053 53.050 -0.021 0.000 0.838 341 N CB -1.011 37.463 38.487 -0.022 0.000 1.011 341 N HN 0.376 nan 8.380 nan 0.000 0.463 342 L N -2.941 118.249 121.223 -0.055 0.000 3.737 342 L HA -0.315 4.025 4.340 0.000 0.000 0.418 342 L C 0.381 177.179 176.870 -0.120 0.000 1.216 342 L CA 0.948 55.711 54.840 -0.129 0.000 0.915 342 L CB -2.722 39.289 42.059 -0.080 0.000 1.834 342 L HN 0.651 nan 8.230 nan 0.000 0.943 343 Q N -0.816 118.919 119.800 -0.107 0.000 2.257 343 Q HA 0.619 4.959 4.340 0.000 0.000 0.262 343 Q C 0.014 175.942 176.000 -0.121 0.000 0.997 343 Q CA -0.053 55.703 55.803 -0.080 0.000 0.873 343 Q CB 1.819 30.534 28.738 -0.039 0.000 1.312 343 Q HN 0.350 nan 8.270 nan 0.000 0.450 344 C N 0.970 120.226 119.300 -0.073 0.000 2.443 344 C HA 0.843 5.303 4.460 0.000 0.000 0.369 344 C C 0.831 175.799 174.990 -0.038 0.000 1.241 344 C CA -0.445 58.529 59.018 -0.073 0.000 2.413 344 C CB -0.178 27.557 27.740 -0.008 0.000 2.451 344 C HN 1.138 nan 8.230 nan 0.000 0.595 345 C N 1.356 120.627 119.300 -0.049 0.000 2.686 345 C HA 0.717 5.177 4.460 0.000 0.000 0.318 345 C C -0.710 174.324 174.990 0.074 0.000 1.160 345 C CA -0.914 58.128 59.018 0.039 0.000 1.396 345 C CB -0.669 27.093 27.740 0.036 0.000 1.924 345 C HN 0.825 nan 8.230 nan 0.000 0.471 346 I N 3.092 123.751 120.570 0.150 0.000 2.519 346 I HA 0.570 4.740 4.170 0.000 0.000 0.287 346 I C 0.853 177.091 176.117 0.201 0.000 1.047 346 I CA 0.367 61.771 61.300 0.173 0.000 1.381 346 I CB 1.160 39.327 38.000 0.279 0.000 1.417 346 I HN 1.045 nan 8.210 nan 0.000 0.540 347 A N 3.855 126.786 122.820 0.184 0.000 2.437 347 A HA 0.609 4.929 4.320 0.000 0.000 0.288 347 A C -0.554 177.190 177.584 0.266 0.000 1.201 347 A CA -0.401 51.763 52.037 0.211 0.000 0.795 347 A CB 1.176 20.257 19.000 0.135 0.000 1.359 347 A HN 0.769 nan 8.150 nan 0.000 0.435 348 D N -1.623 118.891 120.400 0.189 0.000 3.830 348 D HA -0.104 4.536 4.640 0.000 0.000 0.247 348 D C -0.680 175.584 176.300 -0.060 0.000 1.073 348 D CA 0.356 54.429 54.000 0.121 0.000 1.116 348 D CB -0.994 39.872 40.800 0.109 0.000 0.909 348 D HN 0.306 nan 8.370 nan 0.000 0.418 349 L N 2.064 123.218 121.223 -0.116 0.000 2.685 349 L HA 0.370 4.710 4.340 0.000 0.000 0.233 349 L C 2.482 179.229 176.870 -0.205 0.000 1.173 349 L CA 0.846 55.505 54.840 -0.301 0.000 0.961 349 L CB 0.232 42.062 42.059 -0.380 0.000 1.217 349 L HN 0.495 nan 8.230 nan 0.000 0.478 350 G N -0.673 108.086 108.800 -0.068 0.000 2.470 350 G HA2 -0.169 3.791 3.960 0.000 0.000 0.220 350 G HA3 -0.169 3.791 3.960 0.000 0.000 0.220 350 G C 1.317 176.208 174.900 -0.015 0.000 1.121 350 G CA 0.447 45.556 45.100 0.016 0.000 0.766 350 G HN 0.383 nan 8.290 nan 0.000 0.553 351 L N 0.394 121.580 121.223 -0.062 0.000 2.808 351 L HA 0.420 4.760 4.340 0.000 0.000 0.246 351 L C 1.440 178.240 176.870 -0.116 0.000 1.153 351 L CA -0.559 54.250 54.840 -0.051 0.000 0.956 351 L CB 0.314 42.376 42.059 0.006 0.000 1.270 351 L HN 0.206 nan 8.230 nan 0.000 0.528 352 A N 0.878 123.598 122.820 -0.168 0.000 2.445 352 A HA 0.408 4.728 4.320 0.000 0.000 0.242 352 A C -0.072 177.420 177.584 -0.153 0.000 1.075 352 A CA -0.031 51.904 52.037 -0.170 0.000 0.777 352 A CB 0.404 19.283 19.000 -0.202 0.000 1.013 352 A HN 0.103 nan 8.150 nan 0.000 0.493 353 V N 0.176 120.013 119.914 -0.129 0.000 2.735 353 V HA 0.844 4.964 4.120 0.000 0.000 0.310 353 V C -0.290 175.827 176.094 0.039 0.000 1.061 353 V CA -0.883 61.347 62.300 -0.116 0.000 0.913 353 V CB 1.464 33.120 31.823 -0.280 0.000 1.005 353 V HN 0.931 nan 8.190 nan 0.000 0.428 354 M N 3.293 122.852 119.600 -0.068 0.000 2.755 354 M HA 0.706 5.186 4.480 0.000 0.000 0.298 354 M C -1.006 175.053 176.300 -0.401 0.000 1.251 354 M CA -0.630 54.559 55.300 -0.185 0.000 0.817 354 M CB 2.364 34.853 32.600 -0.184 0.000 1.760 354 M HN 1.022 nan 8.290 nan 0.000 0.473 355 H N -0.101 118.542 119.070 -0.712 0.000 3.153 355 H HA 0.364 4.920 4.556 0.000 0.000 0.323 355 H C -2.241 172.787 175.328 -0.501 0.000 1.096 355 H CA -0.324 55.273 56.048 -0.750 0.000 1.385 355 H CB 1.619 30.522 29.762 -1.431 0.000 2.027 355 H HN 0.655 nan 8.280 nan 0.000 0.499 356 S N 4.159 119.475 115.700 -0.641 0.000 2.605 356 S HA 0.066 4.536 4.470 0.000 0.000 0.308 356 S C 1.114 175.569 174.600 -0.241 0.000 1.113 356 S CA -0.644 57.371 58.200 -0.307 0.000 1.049 356 S CB 2.156 65.253 63.200 -0.173 0.000 1.001 356 S HN 0.758 nan 8.310 nan 0.000 0.480 357 Q N 2.875 122.725 119.800 0.083 0.000 2.242 357 Q HA -0.211 4.129 4.340 0.000 0.000 0.211 357 Q C 1.830 177.865 176.000 0.058 0.000 0.992 357 Q CA 2.202 58.095 55.803 0.150 0.000 0.889 357 Q CB -0.399 28.512 28.738 0.288 0.000 0.913 357 Q HN 0.960 nan 8.270 nan 0.000 0.422 358 G N -0.477 108.367 108.800 0.073 0.000 2.414 358 G HA2 -0.113 3.847 3.960 0.000 0.000 0.215 358 G HA3 -0.113 3.847 3.960 0.000 0.000 0.215 358 G C 0.364 175.259 174.900 -0.008 0.000 1.188 358 G CA 0.515 45.631 45.100 0.026 0.000 0.783 358 G HN 0.261 nan 8.290 nan 0.000 0.537 359 S N 0.904 116.588 115.700 -0.027 0.000 2.530 359 S HA 0.301 4.772 4.470 0.000 0.000 0.322 359 S C -1.099 173.479 174.600 -0.037 0.000 1.085 359 S CA -0.555 57.626 58.200 -0.031 0.000 1.096 359 S CB 1.318 64.488 63.200 -0.050 0.000 0.988 359 S HN 0.231 nan 8.310 nan 0.000 0.466 360 D N 3.404 123.797 120.400 -0.013 0.000 2.482 360 D HA 0.010 4.650 4.640 0.000 0.000 0.244 360 D C -1.063 175.259 176.300 0.036 0.000 1.242 360 D CA 0.606 54.595 54.000 -0.018 0.000 1.097 360 D CB -0.087 40.750 40.800 0.061 0.000 1.109 360 D HN 0.454 nan 8.370 nan 0.000 0.510 361 Y N 3.452 123.590 120.300 -0.270 0.000 2.426 361 Y HA 0.258 4.809 4.550 0.000 0.000 0.325 361 Y C -0.952 174.852 175.900 -0.160 0.000 0.989 361 Y CA -1.158 56.840 58.100 -0.170 0.000 1.284 361 Y CB 0.494 38.859 38.460 -0.158 0.000 1.104 361 Y HN 0.084 nan 8.280 nan 0.000 0.481 362 L N 5.728 126.733 121.223 -0.364 0.000 2.455 362 L HA 0.200 4.540 4.340 0.000 0.000 0.272 362 L C -0.105 176.154 176.870 -1.019 0.000 1.174 362 L CA 0.707 55.323 54.840 -0.373 0.000 0.869 362 L CB 0.392 42.420 42.059 -0.052 0.000 1.130 362 L HN 0.676 nan 8.230 nan 0.000 0.474 363 D N 5.148 125.135 120.400 -0.690 0.000 2.456 363 D HA 0.301 4.941 4.640 0.000 0.000 0.287 363 D C -0.478 175.661 176.300 -0.268 0.000 1.186 363 D CA -0.177 53.473 54.000 -0.584 0.000 0.916 363 D CB 0.388 40.990 40.800 -0.331 0.000 1.029 363 D HN 0.403 nan 8.370 nan 0.000 0.498 364 I N 1.065 121.506 120.570 -0.215 0.000 2.321 364 I HA 0.765 4.935 4.170 0.000 0.000 0.291 364 I C 1.150 177.227 176.117 -0.067 0.000 0.998 364 I CA -0.527 60.691 61.300 -0.136 0.000 1.227 364 I CB 1.140 39.075 38.000 -0.108 0.000 1.368 364 I HN 0.308 nan 8.210 nan 0.000 0.466 365 G N 2.730 111.495 108.800 -0.059 0.000 2.599 365 G HA2 0.348 4.308 3.960 0.000 0.000 0.264 365 G HA3 0.348 4.308 3.960 0.000 0.000 0.264 365 G C 0.433 175.343 174.900 0.018 0.000 1.200 365 G CA -0.231 44.869 45.100 -0.000 0.000 0.896 365 G HN 0.783 nan 8.290 nan 0.000 0.536 366 N N 0.154 118.890 118.700 0.060 0.000 2.268 366 N HA 0.011 4.751 4.740 0.000 0.000 0.204 366 N C 0.385 175.925 175.510 0.050 0.000 1.124 366 N CA -0.291 52.790 53.050 0.051 0.000 0.838 366 N CB 0.018 38.538 38.487 0.055 0.000 0.994 366 N HN 0.366 nan 8.380 nan 0.000 0.489 367 N N 1.913 120.647 118.700 0.056 0.000 2.447 367 N HA 0.027 4.767 4.740 0.000 0.000 0.263 367 N C -1.471 174.071 175.510 0.055 0.000 1.226 367 N CA -0.994 52.094 53.050 0.065 0.000 0.906 367 N CB 1.231 39.759 38.487 0.069 0.000 1.060 367 N HN 0.060 nan 8.380 nan 0.000 0.468 368 P HA -0.031 nan 4.420 nan 0.000 0.222 368 P C 0.426 177.764 177.300 0.064 0.000 1.153 368 P CA 0.386 63.518 63.100 0.052 0.000 0.798 368 P CB 0.248 31.976 31.700 0.047 0.000 0.796 369 R N 0.991 121.540 120.500 0.082 0.000 2.638 369 R HA 0.222 4.562 4.340 0.000 0.000 0.268 369 R C -0.171 176.186 176.300 0.095 0.000 1.006 369 R CA 0.594 56.753 56.100 0.098 0.000 1.088 369 R CB -0.288 30.086 30.300 0.122 0.000 0.950 369 R HN -0.005 nan 8.270 nan 0.000 0.419 370 V N 1.694 121.673 119.914 0.109 0.000 3.166 370 V HA 0.606 4.726 4.120 0.000 0.000 0.317 370 V C 0.824 177.007 176.094 0.149 0.000 1.136 370 V CA -0.542 61.833 62.300 0.125 0.000 1.035 370 V CB 1.366 33.268 31.823 0.132 0.000 1.110 370 V HN 0.782 nan 8.190 nan 0.000 0.450 371 G N 0.699 109.603 108.800 0.172 0.000 2.559 371 G HA2 0.433 4.393 3.960 0.000 0.000 0.235 371 G HA3 0.433 4.393 3.960 0.000 0.000 0.235 371 G C 0.273 175.291 174.900 0.196 0.000 1.266 371 G CA 0.671 45.888 45.100 0.194 0.000 0.847 371 G HN 0.992 nan 8.290 nan 0.000 0.583 372 T N 1.667 116.337 114.554 0.193 0.000 2.871 372 T HA 0.029 4.379 4.350 0.000 0.000 0.296 372 T C 1.640 176.493 174.700 0.255 0.000 0.998 372 T CA 0.167 62.392 62.100 0.208 0.000 1.162 372 T CB 1.002 69.987 68.868 0.194 0.000 0.947 372 T HN 0.584 nan 8.240 nan 0.000 0.536 373 K N 2.591 123.116 120.400 0.208 0.000 2.063 373 K HA -0.162 4.158 4.320 0.000 0.000 0.208 373 K C 2.404 179.077 176.600 0.123 0.000 1.048 373 K CA 1.096 57.478 56.287 0.159 0.000 0.928 373 K CB -0.053 32.526 32.500 0.133 0.000 0.713 373 K HN 0.413 nan 8.250 nan 0.000 0.442 374 R N 0.126 120.730 120.500 0.173 0.000 2.170 374 R HA -0.168 4.172 4.340 0.000 0.000 0.242 374 R C 0.880 177.237 176.300 0.095 0.000 1.145 374 R CA 1.498 57.656 56.100 0.097 0.000 0.984 374 R CB 0.009 30.384 30.300 0.125 0.000 0.869 374 R HN 0.320 nan 8.270 nan 0.000 0.455 375 Y N -1.414 119.023 120.300 0.227 0.000 2.507 375 Y HA 0.250 4.800 4.550 0.000 0.000 0.254 375 Y C 0.781 176.901 175.900 0.366 0.000 1.171 375 Y CA -0.179 58.132 58.100 0.352 0.000 1.238 375 Y CB 0.624 39.272 38.460 0.315 0.000 1.148 375 Y HN 0.016 nan 8.280 nan 0.000 0.525 376 M N 0.888 120.653 119.600 0.276 0.000 2.219 376 M HA 0.672 5.152 4.480 0.000 0.000 0.353 376 M C 0.698 176.870 176.300 -0.214 0.000 1.304 376 M CA -0.426 54.924 55.300 0.083 0.000 1.115 376 M CB -0.979 31.614 32.600 -0.011 0.000 1.664 376 M HN 0.343 nan 8.290 nan 0.000 0.459 377 A N 4.969 127.517 122.820 -0.452 0.000 2.386 377 A HA 0.609 4.930 4.320 0.000 0.000 0.246 377 A C -1.105 175.989 177.584 -0.817 0.000 1.089 377 A CA -0.873 50.440 52.037 -1.206 0.000 0.790 377 A CB -0.519 18.060 19.000 -0.703 0.000 1.042 377 A HN 0.790 nan 8.150 nan 0.000 0.497 378 P HA -0.205 nan 4.420 nan 0.000 0.215 378 P C 1.273 178.388 177.300 -0.308 0.000 1.157 378 P CA 1.729 64.520 63.100 -0.515 0.000 0.868 378 P CB -0.010 31.433 31.700 -0.428 0.000 0.788 379 E N -0.151 119.895 120.200 -0.257 0.000 2.265 379 E HA -0.091 4.259 4.350 0.000 0.000 0.196 379 E C 1.756 178.307 176.600 -0.080 0.000 0.996 379 E CA 1.157 57.478 56.400 -0.132 0.000 0.832 379 E CB -1.276 28.369 29.700 -0.092 0.000 0.756 379 E HN 0.121 nan 8.360 nan 0.000 0.491 380 V N 1.601 121.456 119.914 -0.097 0.000 2.407 380 V HA -0.145 3.975 4.120 0.000 0.000 0.245 380 V C 2.585 178.729 176.094 0.084 0.000 1.041 380 V CA 1.070 63.377 62.300 0.012 0.000 1.040 380 V CB -0.432 31.413 31.823 0.036 0.000 0.671 380 V HN 0.182 nan 8.190 nan 0.000 0.455 381 L N -0.295 120.864 121.223 -0.106 0.000 2.141 381 L HA -0.112 4.228 4.340 0.000 0.000 0.209 381 L C 2.181 179.078 176.870 0.045 0.000 1.094 381 L CA 1.237 55.924 54.840 -0.255 0.000 0.763 381 L CB -0.705 41.008 42.059 -0.576 0.000 0.908 381 L HN 0.321 nan 8.230 nan 0.000 0.437 382 D N 0.688 121.080 120.400 -0.015 0.000 2.264 382 D HA -0.093 4.547 4.640 0.000 0.000 0.208 382 D C 1.418 177.760 176.300 0.069 0.000 0.966 382 D CA 1.320 55.332 54.000 0.019 0.000 0.864 382 D CB 0.112 40.891 40.800 -0.034 0.000 0.933 382 D HN 0.408 nan 8.370 nan 0.000 0.499 383 E N 0.291 120.548 120.200 0.095 0.000 2.791 383 E HA -0.243 4.107 4.350 0.000 0.000 0.271 383 E C 0.951 177.566 176.600 0.025 0.000 1.044 383 E CA 0.963 57.406 56.400 0.070 0.000 0.814 383 E CB -2.729 27.008 29.700 0.063 0.000 1.400 383 E HN 0.281 nan 8.360 nan 0.000 0.423 384 Q N -2.293 117.510 119.800 0.006 0.000 2.319 384 Q HA 0.448 4.788 4.340 0.000 0.000 0.202 384 Q C 1.559 177.547 176.000 -0.020 0.000 0.896 384 Q CA 0.855 56.652 55.803 -0.010 0.000 0.942 384 Q CB 0.001 28.727 28.738 -0.020 0.000 1.083 384 Q HN 1.419 nan 8.270 nan 0.000 0.510 385 I N 1.727 122.281 120.570 -0.026 0.000 2.634 385 I HA 0.133 4.303 4.170 0.000 0.000 0.284 385 I C 0.668 176.742 176.117 -0.071 0.000 1.124 385 I CA -0.395 60.870 61.300 -0.058 0.000 1.417 385 I CB 0.018 37.967 38.000 -0.085 0.000 1.396 385 I HN -0.045 nan 8.210 nan 0.000 0.571 386 R N 4.972 125.418 120.500 -0.091 0.000 2.272 386 R HA 0.292 4.632 4.340 0.000 0.000 0.334 386 R C 1.316 177.523 176.300 -0.155 0.000 1.117 386 R CA 0.376 56.428 56.100 -0.079 0.000 0.966 386 R CB -0.263 30.011 30.300 -0.043 0.000 1.049 386 R HN 0.946 nan 8.270 nan 0.000 0.477 387 T N -2.294 112.215 114.554 -0.075 0.000 3.163 387 T HA -0.091 4.259 4.350 0.000 0.000 0.260 387 T C 0.530 175.289 174.700 0.098 0.000 1.156 387 T CA 0.579 62.677 62.100 -0.004 0.000 1.072 387 T CB -0.094 68.842 68.868 0.112 0.000 0.937 387 T HN 0.419 nan 8.240 nan 0.000 0.528 388 D N -0.225 120.200 120.400 0.043 0.000 2.463 388 D HA 0.249 4.889 4.640 0.000 0.000 0.224 388 D C -0.184 176.153 176.300 0.062 0.000 1.174 388 D CA -0.791 53.257 54.000 0.079 0.000 0.829 388 D CB -0.736 40.102 40.800 0.063 0.000 0.993 388 D HN 0.373 nan 8.370 nan 0.000 0.497 389 C N 0.320 119.620 119.300 -0.001 0.000 2.364 389 C HA 0.487 4.947 4.460 0.000 0.000 0.324 389 C C 1.073 176.018 174.990 -0.076 0.000 1.234 389 C CA -1.009 57.987 59.018 -0.037 0.000 1.417 389 C CB -0.764 26.930 27.740 -0.076 0.000 2.101 389 C HN 0.360 nan 8.230 nan 0.000 0.466 390 F N 3.943 123.774 119.950 -0.197 0.000 2.146 390 F HA 0.073 4.600 4.527 0.000 0.000 0.298 390 F C 2.049 177.635 175.800 -0.358 0.000 1.096 390 F CA 2.776 60.652 58.000 -0.206 0.000 1.275 390 F CB -0.377 38.335 39.000 -0.481 0.000 1.008 390 F HN 0.784 nan 8.300 nan 0.000 0.480 391 E N 0.171 120.028 120.200 -0.573 0.000 2.097 391 E HA -0.242 4.108 4.350 0.000 0.000 0.196 391 E C 2.179 178.021 176.600 -1.263 0.000 1.000 391 E CA 1.869 57.633 56.400 -1.060 0.000 0.804 391 E CB -1.457 27.591 29.700 -1.086 0.000 0.740 391 E HN 0.545 nan 8.360 nan 0.000 0.454 392 S N 0.028 115.300 115.700 -0.713 0.000 2.372 392 S HA -0.199 4.271 4.470 0.000 0.000 0.227 392 S C 2.018 176.420 174.600 -0.331 0.000 1.044 392 S CA 1.682 59.699 58.200 -0.304 0.000 1.050 392 S CB -0.582 62.406 63.200 -0.353 0.000 0.901 392 S HN 0.710 nan 8.310 nan 0.000 0.447 393 Y N 1.659 121.745 120.300 -0.355 0.000 2.224 393 Y HA -0.020 4.530 4.550 0.000 0.000 0.289 393 Y C 2.337 178.019 175.900 -0.364 0.000 1.146 393 Y CA 0.603 58.521 58.100 -0.302 0.000 1.182 393 Y CB -0.392 37.861 38.460 -0.344 0.000 0.983 393 Y HN 0.168 nan 8.280 nan 0.000 0.524 394 K N -0.978 119.076 120.400 -0.577 0.000 2.063 394 K HA -0.212 4.108 4.320 0.000 0.000 0.208 394 K C 1.820 178.364 176.600 -0.094 0.000 1.048 394 K CA 1.497 57.423 56.287 -0.601 0.000 0.928 394 K CB -0.393 31.516 32.500 -0.985 0.000 0.713 394 K HN 0.347 nan 8.250 nan 0.000 0.442 395 W N 0.981 122.246 121.300 -0.059 0.000 2.425 395 W HA -0.103 4.557 4.660 0.000 0.000 0.277 395 W C 2.378 178.978 176.519 0.134 0.000 1.231 395 W CA 1.616 58.988 57.345 0.045 0.000 1.248 395 W CB -1.164 28.301 29.460 0.009 0.000 1.117 395 W HN 0.263 nan 8.180 nan 0.000 0.568 396 T N -2.883 111.853 114.554 0.302 0.000 2.985 396 T HA -0.111 4.239 4.350 0.000 0.000 0.266 396 T C 1.319 176.245 174.700 0.376 0.000 1.076 396 T CA 1.376 63.659 62.100 0.305 0.000 1.135 396 T CB -0.261 68.741 68.868 0.223 0.000 0.890 396 T HN -0.190 nan 8.240 nan 0.000 0.480 397 D N 1.480 122.066 120.400 0.310 0.000 2.117 397 D HA -0.027 4.613 4.640 0.000 0.000 0.197 397 D C 2.093 178.540 176.300 0.245 0.000 0.987 397 D CA 0.701 54.870 54.000 0.281 0.000 0.829 397 D CB -0.210 40.763 40.800 0.288 0.000 0.961 397 D HN 0.317 nan 8.370 nan 0.000 0.460 398 I N 0.416 121.155 120.570 0.280 0.000 2.142 398 I HA -0.233 3.937 4.170 0.000 0.000 0.240 398 I C 2.423 178.766 176.117 0.376 0.000 1.078 398 I CA 0.797 62.242 61.300 0.243 0.000 1.343 398 I CB -1.292 36.864 38.000 0.260 0.000 1.046 398 I HN 0.317 nan 8.210 nan 0.000 0.405 399 W N 2.593 124.065 121.300 0.288 0.000 2.289 399 W HA -0.357 4.303 4.660 0.000 0.000 0.331 399 W C 2.603 179.393 176.519 0.451 0.000 1.283 399 W CA 2.959 60.529 57.345 0.375 0.000 1.252 399 W CB -0.518 29.132 29.460 0.317 0.000 1.153 399 W HN 0.190 nan 8.180 nan 0.000 0.467 400 A N 0.078 123.316 122.820 0.698 0.000 1.948 400 A HA -0.272 4.048 4.320 0.000 0.000 0.220 400 A C 1.961 179.907 177.584 0.603 0.000 1.177 400 A CA 1.871 54.329 52.037 0.702 0.000 0.636 400 A CB -1.602 17.840 19.000 0.735 0.000 0.815 400 A HN 0.481 nan 8.150 nan 0.000 0.449 401 F N 0.932 121.041 119.950 0.266 0.000 2.102 401 F HA -0.022 4.505 4.527 0.000 0.000 0.298 401 F C 2.369 178.253 175.800 0.139 0.000 1.105 401 F CA 1.594 59.668 58.000 0.124 0.000 1.239 401 F CB -0.666 38.199 39.000 -0.224 0.000 0.991 401 F HN 0.230 nan 8.300 nan 0.000 0.474 402 G N 0.888 109.816 108.800 0.212 0.000 2.469 402 G HA2 -0.273 3.687 3.960 0.000 0.000 0.219 402 G HA3 -0.273 3.687 3.960 0.000 0.000 0.219 402 G C 1.721 176.676 174.900 0.093 0.000 1.150 402 G CA 1.335 46.383 45.100 -0.087 0.000 0.763 402 G HN 0.445 nan 8.290 nan 0.000 0.561 403 L N 0.368 121.767 121.223 0.293 0.000 2.093 403 L HA -0.026 4.314 4.340 0.000 0.000 0.208 403 L C 3.314 180.372 176.870 0.315 0.000 1.085 403 L CA 1.120 56.122 54.840 0.270 0.000 0.755 403 L CB -0.694 41.413 42.059 0.080 0.000 0.904 403 L HN 0.234 nan 8.230 nan 0.000 0.435 404 V N -0.431 119.656 119.914 0.288 0.000 2.427 404 V HA -0.229 3.891 4.120 0.000 0.000 0.248 404 V C 2.358 178.477 176.094 0.042 0.000 1.051 404 V CA 1.953 64.371 62.300 0.195 0.000 1.048 404 V CB -0.409 31.488 31.823 0.125 0.000 0.666 404 V HN 0.206 nan 8.190 nan 0.000 0.456 405 L N -2.054 119.109 121.223 -0.099 0.000 2.012 405 L HA -0.213 4.127 4.340 0.000 0.000 0.210 405 L C 2.484 179.368 176.870 0.023 0.000 1.073 405 L CA 2.340 57.117 54.840 -0.104 0.000 0.748 405 L CB -0.566 41.409 42.059 -0.141 0.000 0.891 405 L HN 0.800 nan 8.230 nan 0.000 0.431 406 W N 1.512 122.773 121.300 -0.066 0.000 2.304 406 W HA -0.271 4.389 4.660 0.000 0.000 0.315 406 W C 2.466 178.969 176.519 -0.028 0.000 1.233 406 W CA 2.130 59.463 57.345 -0.020 0.000 1.261 406 W CB -0.123 29.379 29.460 0.071 0.000 1.150 406 W HN 0.124 nan 8.180 nan 0.000 0.494 407 E N -0.170 120.173 120.200 0.238 0.000 2.118 407 E HA -0.265 4.085 4.350 0.000 0.000 0.195 407 E C 2.102 178.668 176.600 -0.057 0.000 0.992 407 E CA 1.891 58.335 56.400 0.073 0.000 0.804 407 E CB -0.520 29.364 29.700 0.307 0.000 0.741 407 E HN 0.411 nan 8.360 nan 0.000 0.458 408 I N 0.998 121.553 120.570 -0.025 0.000 2.202 408 I HA -0.242 3.928 4.170 0.000 0.000 0.242 408 I C 2.604 178.649 176.117 -0.121 0.000 1.091 408 I CA 0.865 62.140 61.300 -0.042 0.000 1.368 408 I CB -0.360 37.625 38.000 -0.025 0.000 1.058 408 I HN 0.076 nan 8.210 nan 0.000 0.410 409 A N 0.994 123.708 122.820 -0.177 0.000 1.883 409 A HA -0.277 4.043 4.320 0.000 0.000 0.217 409 A C 2.427 179.830 177.584 -0.302 0.000 1.186 409 A CA 2.023 53.931 52.037 -0.216 0.000 0.624 409 A CB -0.775 18.092 19.000 -0.222 0.000 0.822 409 A HN 0.374 nan 8.150 nan 0.000 0.444 410 R N -1.100 119.094 120.500 -0.511 0.000 2.139 410 R HA -0.149 4.191 4.340 0.000 0.000 0.243 410 R C 1.796 177.898 176.300 -0.331 0.000 1.145 410 R CA 1.816 57.581 56.100 -0.557 0.000 0.976 410 R CB -0.121 29.625 30.300 -0.922 0.000 0.866 410 R HN 0.298 nan 8.270 nan 0.000 0.449 411 R N -0.008 120.345 120.500 -0.245 0.000 2.359 411 R HA 0.143 4.483 4.340 0.000 0.000 0.231 411 R C -0.695 175.530 176.300 -0.124 0.000 0.913 411 R CA 0.245 56.250 56.100 -0.157 0.000 1.075 411 R CB 0.411 30.652 30.300 -0.098 0.000 1.087 411 R HN 0.058 nan 8.270 nan 0.000 0.515 412 T N 0.481 114.960 114.554 -0.125 0.000 2.909 412 T HA 0.283 4.633 4.350 0.000 0.000 0.286 412 T C 0.054 174.704 174.700 -0.084 0.000 1.002 412 T CA -0.548 61.500 62.100 -0.088 0.000 1.074 412 T CB 1.314 70.136 68.868 -0.077 0.000 0.984 412 T HN 0.244 nan 8.240 nan 0.000 0.495 413 I N 3.047 123.579 120.570 -0.064 0.000 2.352 413 I HA 0.552 4.722 4.170 0.000 0.000 0.290 413 I C -0.992 175.097 176.117 -0.047 0.000 1.036 413 I CA -0.376 60.889 61.300 -0.057 0.000 1.336 413 I CB 0.229 38.199 38.000 -0.051 0.000 1.407 413 I HN 0.282 nan 8.210 nan 0.000 0.497 414 V N 5.174 125.059 119.914 -0.049 0.000 2.735 414 V HA 0.457 4.577 4.120 0.000 0.000 0.310 414 V C 0.145 176.218 176.094 -0.035 0.000 1.061 414 V CA -0.931 61.346 62.300 -0.039 0.000 0.913 414 V CB 1.349 33.148 31.823 -0.041 0.000 1.005 414 V HN 0.893 nan 8.190 nan 0.000 0.428 415 N N 2.469 121.152 118.700 -0.028 0.000 2.696 415 N HA -0.223 4.517 4.740 0.000 0.000 0.249 415 N C 1.288 176.782 175.510 -0.027 0.000 1.090 415 N CA 1.900 54.935 53.050 -0.025 0.000 0.716 415 N CB -1.237 37.236 38.487 -0.023 0.000 1.020 415 N HN 1.786 nan 8.380 nan 0.000 0.548 416 G N -2.230 106.552 108.800 -0.030 0.000 2.196 416 G HA2 -0.351 3.609 3.960 0.000 0.000 0.268 416 G HA3 -0.351 3.609 3.960 0.000 0.000 0.268 416 G C 0.150 175.027 174.900 -0.038 0.000 0.975 416 G CA 0.843 45.924 45.100 -0.032 0.000 0.648 416 G HN 0.511 nan 8.290 nan 0.000 0.538 417 I N -0.399 120.147 120.570 -0.041 0.000 2.607 417 I HA 0.732 4.902 4.170 0.000 0.000 0.305 417 I C -0.010 176.072 176.117 -0.059 0.000 0.995 417 I CA -1.110 60.163 61.300 -0.046 0.000 1.148 417 I CB 2.204 40.179 38.000 -0.040 0.000 1.323 417 I HN 0.096 nan 8.210 nan 0.000 0.461 418 V N 5.066 124.939 119.914 -0.069 0.000 2.668 418 V HA 0.411 4.531 4.120 0.000 0.000 0.304 418 V C -0.502 175.533 176.094 -0.099 0.000 1.071 418 V CA -0.459 61.787 62.300 -0.089 0.000 0.894 418 V CB 1.753 33.520 31.823 -0.093 0.000 1.008 418 V HN 0.712 nan 8.190 nan 0.000 0.425 419 E N 3.498 123.624 120.200 -0.122 0.000 2.418 419 E HA 0.139 4.489 4.350 0.000 0.000 0.261 419 E C -0.607 175.909 176.600 -0.141 0.000 1.070 419 E CA -0.086 56.236 56.400 -0.131 0.000 0.931 419 E CB 0.697 30.296 29.700 -0.168 0.000 0.954 419 E HN 0.688 nan 8.360 nan 0.000 0.439 420 D N 0.566 120.889 120.400 -0.128 0.000 2.382 420 D HA -0.029 4.611 4.640 0.000 0.000 0.240 420 D C -0.260 175.946 176.300 -0.156 0.000 1.146 420 D CA 0.086 54.018 54.000 -0.114 0.000 0.897 420 D CB 0.188 40.933 40.800 -0.092 0.000 1.197 420 D HN 0.283 nan 8.370 nan 0.000 0.432 421 Y N 2.177 122.346 120.300 -0.218 0.000 2.620 421 Y HA 0.080 4.630 4.550 0.000 0.000 0.330 421 Y C 0.085 175.834 175.900 -0.251 0.000 1.186 421 Y CA 0.537 58.492 58.100 -0.241 0.000 1.467 421 Y CB 0.363 38.672 38.460 -0.250 0.000 1.262 421 Y HN 0.090 nan 8.280 nan 0.000 0.550 422 R N 6.864 126.717 120.500 -1.078 0.000 2.725 422 R HA 0.419 4.759 4.340 0.000 0.000 0.277 422 R C -2.862 172.944 176.300 -0.824 0.000 0.987 422 R CA -2.146 53.417 56.100 -0.895 0.000 0.901 422 R CB 1.926 31.496 30.300 -1.216 0.000 1.207 422 R HN 0.491 nan 8.270 nan 0.000 0.463 423 P HA 0.294 nan 4.420 nan 0.000 0.276 423 P C -2.601 174.776 177.300 0.129 0.000 1.252 423 P CA -1.739 61.410 63.100 0.082 0.000 0.802 423 P CB -0.200 31.667 31.700 0.278 0.000 1.035 424 P HA 0.031 nan 4.420 nan 0.000 0.266 424 P C -0.231 176.883 177.300 -0.311 0.000 1.195 424 P CA 0.487 63.251 63.100 -0.560 0.000 0.768 424 P CB -0.354 30.979 31.700 -0.612 0.000 0.838 425 F N -0.484 119.200 119.950 -0.445 0.000 3.034 425 F HA -0.272 4.255 4.527 0.000 0.000 0.286 425 F C 1.411 177.108 175.800 -0.173 0.000 0.804 425 F CA 0.846 58.654 58.000 -0.319 0.000 1.161 425 F CB -3.084 35.754 39.000 -0.270 0.000 1.317 425 F HN 0.453 nan 8.300 nan 0.000 0.453 426 Y N -0.687 119.583 120.300 -0.050 0.000 2.298 426 Y HA -0.001 4.549 4.550 0.000 0.000 0.287 426 Y C 1.630 177.542 175.900 0.020 0.000 1.164 426 Y CA 1.617 59.726 58.100 0.015 0.000 1.229 426 Y CB -1.186 37.290 38.460 0.027 0.000 0.977 426 Y HN 0.328 nan 8.280 nan 0.000 0.538 427 D N 0.818 120.856 120.400 -0.603 0.000 2.350 427 D HA 0.266 4.906 4.640 0.000 0.000 0.213 427 D C 1.561 177.734 176.300 -0.211 0.000 1.031 427 D CA 1.015 54.712 54.000 -0.504 0.000 0.861 427 D CB -0.212 40.168 40.800 -0.700 0.000 0.926 427 D HN 0.508 nan 8.370 nan 0.000 0.520 428 V N -2.923 116.916 119.914 -0.124 0.000 3.451 428 V HA 0.443 4.563 4.120 0.000 0.000 0.288 428 V C 0.475 176.540 176.094 -0.048 0.000 1.502 428 V CA 0.409 62.668 62.300 -0.068 0.000 1.026 428 V CB 0.048 31.844 31.823 -0.045 0.000 0.840 428 V HN 0.572 nan 8.190 nan 0.000 0.437 429 V N -2.581 117.320 119.914 -0.020 0.000 3.007 429 V HA 0.795 4.916 4.120 0.000 0.000 0.311 429 V C -2.752 173.356 176.094 0.024 0.000 1.120 429 V CA -2.021 60.269 62.300 -0.016 0.000 0.980 429 V CB 1.551 33.346 31.823 -0.047 0.000 1.033 429 V HN 0.125 nan 8.190 nan 0.000 0.429 430 P HA 0.176 nan 4.420 nan 0.000 0.272 430 P C 0.749 178.090 177.300 0.068 0.000 1.240 430 P CA -0.053 63.074 63.100 0.045 0.000 0.791 430 P CB 0.571 32.291 31.700 0.034 0.000 0.978 431 N N 0.942 119.691 118.700 0.082 0.000 2.058 431 N HA -0.242 4.498 4.740 0.000 0.000 0.200 431 N C 0.282 175.851 175.510 0.097 0.000 1.033 431 N CA 1.861 54.971 53.050 0.101 0.000 0.880 431 N CB -0.637 37.905 38.487 0.092 0.000 1.069 431 N HN 0.486 nan 8.380 nan 0.000 0.461 432 D N 1.254 121.700 120.400 0.077 0.000 2.772 432 D HA 0.245 4.885 4.640 0.000 0.000 0.273 432 D C -2.394 173.946 176.300 0.067 0.000 1.233 432 D CA -1.763 52.283 54.000 0.077 0.000 0.984 432 D CB 0.343 41.183 40.800 0.067 0.000 1.000 432 D HN 0.238 nan 8.370 nan 0.000 0.514 433 P HA 0.003 nan 4.420 nan 0.000 0.262 433 P C 0.230 177.559 177.300 0.048 0.000 1.182 433 P CA -0.080 63.041 63.100 0.035 0.000 0.761 433 P CB 0.844 32.548 31.700 0.007 0.000 0.795 434 S N 2.677 118.405 115.700 0.046 0.000 2.617 434 S HA 0.065 4.535 4.470 0.000 0.000 0.255 434 S C 1.000 175.653 174.600 0.090 0.000 1.318 434 S CA -0.397 57.853 58.200 0.082 0.000 0.978 434 S CB 0.048 63.294 63.200 0.078 0.000 0.961 434 S HN 0.424 nan 8.310 nan 0.000 0.582 435 F N 1.428 121.372 119.950 -0.011 0.000 2.206 435 F HA 0.108 4.635 4.527 0.000 0.000 0.298 435 F C 2.804 178.578 175.800 -0.044 0.000 1.090 435 F CA 1.963 59.949 58.000 -0.024 0.000 1.323 435 F CB -1.014 37.980 39.000 -0.011 0.000 1.028 435 F HN 0.840 nan 8.300 nan 0.000 0.492 436 E N 0.139 120.452 120.200 0.189 0.000 2.072 436 E HA -0.199 4.151 4.350 0.000 0.000 0.191 436 E C 1.749 178.330 176.600 -0.032 0.000 0.985 436 E CA 1.633 58.086 56.400 0.089 0.000 0.801 436 E CB -1.077 28.675 29.700 0.086 0.000 0.750 436 E HN 0.472 nan 8.360 nan 0.000 0.452 437 D N -0.067 120.309 120.400 -0.040 0.000 2.123 437 D HA -0.139 4.501 4.640 0.000 0.000 0.196 437 D C 2.024 178.221 176.300 -0.172 0.000 0.992 437 D CA 1.501 55.451 54.000 -0.084 0.000 0.833 437 D CB -0.137 40.628 40.800 -0.060 0.000 0.954 437 D HN 0.295 nan 8.370 nan 0.000 0.455 438 M N 0.746 120.204 119.600 -0.236 0.000 2.123 438 M HA -0.095 4.385 4.480 0.000 0.000 0.263 438 M C 2.087 178.152 176.300 -0.392 0.000 1.069 438 M CA 0.904 55.980 55.300 -0.372 0.000 1.133 438 M CB -0.990 31.366 32.600 -0.407 0.000 1.356 438 M HN 0.039 nan 8.290 nan 0.000 0.415 439 K N 1.152 121.313 120.400 -0.397 0.000 2.059 439 K HA -0.264 4.056 4.320 0.000 0.000 0.212 439 K C 2.063 178.539 176.600 -0.206 0.000 1.050 439 K CA 2.077 58.172 56.287 -0.320 0.000 0.927 439 K CB -0.349 32.029 32.500 -0.204 0.000 0.714 439 K HN 0.295 nan 8.250 nan 0.000 0.447 440 K N 0.495 120.798 120.400 -0.162 0.000 2.026 440 K HA -0.098 4.222 4.320 0.000 0.000 0.208 440 K C 2.047 178.563 176.600 -0.140 0.000 1.048 440 K CA 1.441 57.656 56.287 -0.120 0.000 0.929 440 K CB 0.026 32.472 32.500 -0.090 0.000 0.713 440 K HN 0.082 nan 8.250 nan 0.000 0.439 441 V N 0.606 120.404 119.914 -0.194 0.000 2.323 441 V HA -0.180 3.940 4.120 0.000 0.000 0.244 441 V C 2.264 178.229 176.094 -0.215 0.000 1.041 441 V CA 1.432 63.606 62.300 -0.210 0.000 1.025 441 V CB 0.118 31.757 31.823 -0.307 0.000 0.656 441 V HN 0.185 nan 8.190 nan 0.000 0.451 442 V N -1.524 118.213 119.914 -0.294 0.000 2.535 442 V HA -0.145 3.975 4.120 0.000 0.000 0.246 442 V C 2.217 178.215 176.094 -0.160 0.000 1.045 442 V CA 1.807 63.969 62.300 -0.230 0.000 1.058 442 V CB -0.029 31.600 31.823 -0.323 0.000 0.689 442 V HN 0.616 nan 8.190 nan 0.000 0.461 443 C N -1.036 118.160 119.300 -0.174 0.000 2.587 443 C HA 0.107 4.567 4.460 0.000 0.000 0.287 443 C C 2.607 177.545 174.990 -0.086 0.000 1.374 443 C CA 0.366 59.306 59.018 -0.130 0.000 1.770 443 C CB -0.214 27.442 27.740 -0.139 0.000 2.137 443 C HN 0.377 nan 8.230 nan 0.000 0.550 444 V N 1.742 121.605 119.914 -0.085 0.000 2.283 444 V HA -0.146 3.974 4.120 0.000 0.000 0.243 444 V C 1.680 177.744 176.094 -0.050 0.000 1.039 444 V CA 2.205 64.469 62.300 -0.059 0.000 1.016 444 V CB -0.840 30.950 31.823 -0.055 0.000 0.650 444 V HN 0.420 nan 8.190 nan 0.000 0.449 445 D N -0.150 120.214 120.400 -0.060 0.000 2.355 445 D HA 0.157 4.797 4.640 0.000 0.000 0.218 445 D C 1.724 178.004 176.300 -0.033 0.000 1.004 445 D CA 1.136 55.109 54.000 -0.046 0.000 0.880 445 D CB -0.294 40.474 40.800 -0.054 0.000 0.911 445 D HN 0.634 nan 8.370 nan 0.000 0.528 446 Q N -1.392 118.388 119.800 -0.034 0.000 2.457 446 Q HA -0.204 4.136 4.340 0.000 0.000 0.283 446 Q C 0.478 176.486 176.000 0.013 0.000 1.234 446 Q CA 1.619 57.419 55.803 -0.005 0.000 0.877 446 Q CB -2.922 25.819 28.738 0.006 0.000 1.250 446 Q HN 0.666 nan 8.270 nan 0.000 0.481 447 Q N -0.173 119.629 119.800 0.004 0.000 2.259 447 Q HA 0.757 5.097 4.340 0.000 0.000 0.249 447 Q C 0.614 176.647 176.000 0.054 0.000 0.914 447 Q CA 0.242 56.056 55.803 0.018 0.000 0.904 447 Q CB 0.990 29.744 28.738 0.026 0.000 1.213 447 Q HN 1.881 nan 8.270 nan 0.000 0.428 448 T N -0.518 113.955 114.554 -0.136 0.000 2.906 448 T HA 0.767 5.117 4.350 0.000 0.000 0.295 448 T C -2.669 171.564 174.700 -0.778 0.000 1.075 448 T CA -2.010 59.748 62.100 -0.569 0.000 1.005 448 T CB 1.412 69.874 68.868 -0.676 0.000 1.136 448 T HN 0.507 nan 8.240 nan 0.000 0.498 449 P HA 0.209 nan 4.420 nan 0.000 0.266 449 P C -0.220 176.805 177.300 -0.459 0.000 1.195 449 P CA -0.147 62.233 63.100 -1.199 0.000 0.768 449 P CB 0.029 30.581 31.700 -1.914 0.000 0.838 450 T N 4.396 118.842 114.554 -0.179 0.000 2.775 450 T HA 0.200 4.550 4.350 0.000 0.000 0.287 450 T C 0.738 175.639 174.700 0.335 0.000 0.909 450 T CA -0.076 62.075 62.100 0.087 0.000 1.081 450 T CB -0.832 68.078 68.868 0.069 0.000 0.891 450 T HN 0.206 nan 8.240 nan 0.000 0.544 451 I N 6.462 127.212 120.570 0.300 0.000 2.668 451 I HA 0.105 4.275 4.170 0.000 0.000 0.285 451 I C -1.550 174.655 176.117 0.147 0.000 1.168 451 I CA -1.666 59.789 61.300 0.259 0.000 1.424 451 I CB 0.082 38.185 38.000 0.172 0.000 1.377 451 I HN 0.348 nan 8.210 nan 0.000 0.560 452 P HA 0.135 nan 4.420 nan 0.000 0.273 452 P C 0.770 178.088 177.300 0.029 0.000 1.250 452 P CA -0.175 62.954 63.100 0.048 0.000 0.793 452 P CB 0.468 32.174 31.700 0.009 0.000 1.011 453 N N 1.354 120.066 118.700 0.019 0.000 2.396 453 N HA -0.147 4.593 4.740 0.000 0.000 0.180 453 N C 1.538 177.048 175.510 -0.001 0.000 1.028 453 N CA 0.877 53.934 53.050 0.011 0.000 0.893 453 N CB -0.619 37.874 38.487 0.010 0.000 0.967 453 N HN 0.473 nan 8.380 nan 0.000 0.440 454 R N 0.640 121.135 120.500 -0.009 0.000 2.313 454 R HA 0.162 4.502 4.340 0.000 0.000 0.199 454 R C 0.984 177.267 176.300 -0.028 0.000 0.958 454 R CA 0.242 56.331 56.100 -0.019 0.000 1.047 454 R CB -0.504 29.781 30.300 -0.024 0.000 0.955 454 R HN 0.500 nan 8.270 nan 0.000 0.481 455 L N 0.353 121.558 121.223 -0.029 0.000 2.240 455 L HA 0.115 4.455 4.340 0.000 0.000 0.211 455 L C 2.468 179.320 176.870 -0.029 0.000 1.106 455 L CA 0.884 55.702 54.840 -0.037 0.000 0.793 455 L CB -0.392 41.639 42.059 -0.045 0.000 0.927 455 L HN 0.188 nan 8.230 nan 0.000 0.446 456 A N 0.243 123.051 122.820 -0.020 0.000 2.168 456 A HA 0.102 4.423 4.320 0.000 0.000 0.215 456 A C 2.235 179.809 177.584 -0.016 0.000 1.152 456 A CA 1.163 53.190 52.037 -0.017 0.000 0.716 456 A CB -0.336 18.658 19.000 -0.010 0.000 0.794 456 A HN 0.346 nan 8.150 nan 0.000 0.465 457 A N -1.188 121.623 122.820 -0.016 0.000 2.251 457 A HA 0.449 4.769 4.320 0.000 0.000 0.209 457 A C 0.813 178.388 177.584 -0.016 0.000 1.187 457 A CA 0.912 52.941 52.037 -0.014 0.000 0.823 457 A CB -0.799 18.193 19.000 -0.013 0.000 0.846 457 A HN 0.601 nan 8.150 nan 0.000 0.486 458 D N 0.321 120.709 120.400 -0.020 0.000 2.502 458 D HA 0.502 5.142 4.640 0.000 0.000 0.249 458 D C -1.915 174.371 176.300 -0.023 0.000 1.092 458 D CA -1.521 52.467 54.000 -0.020 0.000 0.839 458 D CB 1.227 42.014 40.800 -0.022 0.000 1.264 458 D HN 0.007 nan 8.370 nan 0.000 0.511 459 P HA -0.126 nan 4.420 nan 0.000 0.219 459 P C 1.751 179.034 177.300 -0.028 0.000 1.146 459 P CA 0.546 63.632 63.100 -0.023 0.000 0.808 459 P CB 0.350 32.037 31.700 -0.022 0.000 0.779 460 V N 0.806 120.701 119.914 -0.031 0.000 2.216 460 V HA -0.230 3.890 4.120 0.000 0.000 0.242 460 V C 2.764 178.838 176.094 -0.034 0.000 1.042 460 V CA 1.812 64.091 62.300 -0.035 0.000 0.991 460 V CB -1.357 30.446 31.823 -0.034 0.000 0.633 460 V HN -0.017 nan 8.190 nan 0.000 0.449 461 L N 0.030 121.232 121.223 -0.035 0.000 2.265 461 L HA -0.149 4.192 4.340 0.000 0.000 0.215 461 L C 2.656 179.501 176.870 -0.041 0.000 1.117 461 L CA 1.351 56.166 54.840 -0.043 0.000 0.782 461 L CB -0.644 41.386 42.059 -0.048 0.000 0.914 461 L HN 0.388 nan 8.230 nan 0.000 0.441 462 S N 0.319 115.999 115.700 -0.034 0.000 2.353 462 S HA -0.185 4.285 4.470 0.000 0.000 0.222 462 S C 2.085 176.664 174.600 -0.035 0.000 1.035 462 S CA 1.664 59.846 58.200 -0.030 0.000 1.025 462 S CB -0.506 62.680 63.200 -0.024 0.000 0.902 462 S HN 0.543 nan 8.310 nan 0.000 0.440 463 G N 1.917 110.697 108.800 -0.034 0.000 2.545 463 G HA2 -0.179 3.781 3.960 0.000 0.000 0.217 463 G HA3 -0.179 3.781 3.960 0.000 0.000 0.217 463 G C 1.427 176.298 174.900 -0.048 0.000 1.218 463 G CA 1.130 46.209 45.100 -0.035 0.000 0.787 463 G HN 0.527 nan 8.290 nan 0.000 0.571 464 L N 0.842 122.036 121.223 -0.047 0.000 2.043 464 L HA -0.189 4.151 4.340 0.000 0.000 0.212 464 L C 3.441 180.250 176.870 -0.101 0.000 1.075 464 L CA 1.236 56.041 54.840 -0.059 0.000 0.752 464 L CB -0.648 41.379 42.059 -0.054 0.000 0.891 464 L HN 0.340 nan 8.230 nan 0.000 0.432 465 A N -0.308 122.458 122.820 -0.090 0.000 1.883 465 A HA -0.294 4.026 4.320 0.000 0.000 0.217 465 A C 2.244 179.741 177.584 -0.146 0.000 1.186 465 A CA 2.023 53.997 52.037 -0.105 0.000 0.624 465 A CB -0.539 18.426 19.000 -0.058 0.000 0.822 465 A HN 0.406 nan 8.150 nan 0.000 0.444 466 Q N -0.663 119.071 119.800 -0.110 0.000 2.119 466 Q HA -0.026 4.314 4.340 0.000 0.000 0.201 466 Q C 1.983 177.881 176.000 -0.170 0.000 0.972 466 Q CA 1.934 57.669 55.803 -0.112 0.000 0.847 466 Q CB -0.393 28.308 28.738 -0.061 0.000 0.903 466 Q HN 0.671 nan 8.270 nan 0.000 0.433 467 M N -1.071 118.436 119.600 -0.155 0.000 2.175 467 M HA -0.139 4.341 4.480 0.000 0.000 0.264 467 M C 2.102 178.215 176.300 -0.312 0.000 1.063 467 M CA 1.285 56.484 55.300 -0.169 0.000 1.119 467 M CB -0.119 32.434 32.600 -0.079 0.000 1.377 467 M HN 0.335 nan 8.290 nan 0.000 0.415 468 M N -0.195 119.151 119.600 -0.422 0.000 2.065 468 M HA -0.299 4.181 4.480 0.000 0.000 0.259 468 M C 2.718 178.331 176.300 -1.145 0.000 1.069 468 M CA 2.512 57.291 55.300 -0.868 0.000 1.110 468 M CB -0.409 31.676 32.600 -0.859 0.000 1.328 468 M HN 0.346 nan 8.290 nan 0.000 0.405 469 R N 0.600 120.683 120.500 -0.695 0.000 2.103 469 R HA -0.181 4.159 4.340 0.000 0.000 0.242 469 R C 1.576 177.454 176.300 -0.703 0.000 1.142 469 R CA 2.260 58.063 56.100 -0.495 0.000 0.960 469 R CB -1.872 28.272 30.300 -0.260 0.000 0.858 469 R HN 0.662 nan 8.270 nan 0.000 0.439 470 E N -0.828 118.970 120.200 -0.669 0.000 2.502 470 E HA 0.022 4.372 4.350 0.000 0.000 0.194 470 E C 1.625 177.949 176.600 -0.459 0.000 1.062 470 E CA 0.483 56.401 56.400 -0.804 0.000 0.867 470 E CB -0.129 29.407 29.700 -0.272 0.000 0.888 470 E HN 0.644 nan 8.360 nan 0.000 0.510 471 C N -0.018 119.027 119.300 -0.426 0.000 2.563 471 C HA 0.037 4.497 4.460 0.000 0.000 0.268 471 C C 1.115 176.122 174.990 0.029 0.000 1.365 471 C CA -0.352 58.548 59.018 -0.198 0.000 1.754 471 C CB -0.588 26.979 27.740 -0.288 0.000 1.932 471 C HN 0.578 nan 8.230 nan 0.000 0.536 472 W N -0.707 120.472 121.300 -0.201 0.000 2.991 472 W HA 0.379 5.039 4.660 0.000 0.000 0.391 472 W C -0.069 176.560 176.519 0.184 0.000 1.054 472 W CA -1.357 55.936 57.345 -0.086 0.000 1.856 472 W CB -1.281 27.975 29.460 -0.341 0.000 1.132 472 W HN 0.236 nan 8.180 nan 0.000 0.601 473 Y N 2.690 123.186 120.300 0.327 0.000 2.721 473 Y HA 0.018 4.568 4.550 0.000 0.000 0.329 473 Y C -0.814 175.213 175.900 0.211 0.000 1.211 473 Y CA -1.658 56.564 58.100 0.204 0.000 1.512 473 Y CB -0.356 38.152 38.460 0.080 0.000 1.249 473 Y HN -0.147 nan 8.280 nan 0.000 0.549 474 P HA -0.170 nan 4.420 nan 0.000 0.215 474 P C 0.184 177.513 177.300 0.049 0.000 1.153 474 P CA 1.374 64.566 63.100 0.154 0.000 0.853 474 P CB 0.231 31.990 31.700 0.099 0.000 0.788 475 N N -0.291 118.418 118.700 0.015 0.000 2.399 475 N HA 0.057 4.797 4.740 0.000 0.000 0.259 475 N C -1.714 173.694 175.510 -0.170 0.000 1.160 475 N CA -1.985 51.008 53.050 -0.094 0.000 0.946 475 N CB 0.204 38.614 38.487 -0.128 0.000 1.156 475 N HN -0.077 nan 8.380 nan 0.000 0.489 476 P HA -0.143 nan 4.420 nan 0.000 0.217 476 P C 0.824 177.431 177.300 -1.155 0.000 1.148 476 P CA 1.324 64.155 63.100 -0.448 0.000 0.828 476 P CB 0.168 31.691 31.700 -0.295 0.000 0.783 477 S N -1.171 113.799 115.700 -1.215 0.000 2.522 477 S HA 0.099 4.569 4.470 0.000 0.000 0.227 477 S C 1.898 176.191 174.600 -0.512 0.000 0.986 477 S CA 0.675 58.127 58.200 -1.245 0.000 0.929 477 S CB -0.920 61.827 63.200 -0.756 0.000 0.769 477 S HN 0.114 nan 8.310 nan 0.000 0.529 478 A N 1.385 123.998 122.820 -0.346 0.000 2.169 478 A HA 0.219 4.539 4.320 0.000 0.000 0.212 478 A C 1.208 178.838 177.584 0.077 0.000 1.153 478 A CA -0.172 51.758 52.037 -0.178 0.000 0.756 478 A CB -0.172 18.640 19.000 -0.312 0.000 0.813 478 A HN 0.460 nan 8.150 nan 0.000 0.471 479 R N -0.477 120.057 120.500 0.057 0.000 2.615 479 R HA 0.457 4.797 4.340 0.000 0.000 0.270 479 R C -0.377 176.022 176.300 0.164 0.000 1.081 479 R CA -0.504 55.711 56.100 0.193 0.000 1.154 479 R CB 0.458 30.852 30.300 0.157 0.000 1.063 479 R HN 0.308 nan 8.270 nan 0.000 0.519 480 L N 1.239 122.541 121.223 0.133 0.000 2.467 480 L HA 0.071 4.411 4.340 0.000 0.000 0.270 480 L C 1.071 178.010 176.870 0.114 0.000 1.205 480 L CA 0.041 54.936 54.840 0.092 0.000 0.828 480 L CB 0.471 42.540 42.059 0.017 0.000 1.101 480 L HN 0.775 nan 8.230 nan 0.000 0.479 481 T N -1.204 113.406 114.554 0.094 0.000 2.874 481 T HA 0.390 4.740 4.350 0.000 0.000 0.281 481 T C 1.015 175.686 174.700 -0.048 0.000 0.994 481 T CA -0.244 61.907 62.100 0.085 0.000 1.015 481 T CB 1.599 70.523 68.868 0.094 0.000 1.028 481 T HN 0.635 nan 8.240 nan 0.000 0.523 482 A N 0.689 123.442 122.820 -0.112 0.000 1.933 482 A HA 0.028 4.348 4.320 0.000 0.000 0.218 482 A C 2.144 179.606 177.584 -0.204 0.000 1.175 482 A CA 1.241 53.093 52.037 -0.309 0.000 0.628 482 A CB -1.026 17.688 19.000 -0.477 0.000 0.814 482 A HN 0.761 nan 8.150 nan 0.000 0.444 483 L N -0.387 120.779 121.223 -0.094 0.000 2.017 483 L HA -0.145 4.195 4.340 0.000 0.000 0.208 483 L C 2.503 179.346 176.870 -0.045 0.000 1.073 483 L CA 1.733 56.543 54.840 -0.050 0.000 0.745 483 L CB -0.466 41.591 42.059 -0.003 0.000 0.894 483 L HN 0.237 nan 8.230 nan 0.000 0.432 484 R N -0.475 120.005 120.500 -0.034 0.000 2.096 484 R HA -0.058 4.282 4.340 0.000 0.000 0.235 484 R C 2.263 178.535 176.300 -0.047 0.000 1.127 484 R CA 1.579 57.666 56.100 -0.022 0.000 0.968 484 R CB -0.814 29.487 30.300 0.002 0.000 0.861 484 R HN 0.435 nan 8.270 nan 0.000 0.440 485 I N 0.951 121.463 120.570 -0.096 0.000 2.142 485 I HA -0.306 3.864 4.170 0.000 0.000 0.240 485 I C 2.657 178.723 176.117 -0.085 0.000 1.078 485 I CA 1.317 62.547 61.300 -0.118 0.000 1.343 485 I CB -0.388 37.457 38.000 -0.259 0.000 1.046 485 I HN 0.147 nan 8.210 nan 0.000 0.405 486 K N 1.744 122.080 120.400 -0.108 0.000 2.032 486 K HA -0.295 4.025 4.320 0.000 0.000 0.218 486 K C 2.122 178.709 176.600 -0.022 0.000 1.054 486 K CA 2.110 58.365 56.287 -0.053 0.000 0.941 486 K CB -0.135 32.334 32.500 -0.053 0.000 0.720 486 K HN 0.179 nan 8.250 nan 0.000 0.449 487 K N -0.290 120.098 120.400 -0.021 0.000 2.032 487 K HA -0.119 4.201 4.320 0.000 0.000 0.209 487 K C 2.276 178.872 176.600 -0.007 0.000 1.048 487 K CA 2.159 58.441 56.287 -0.007 0.000 0.927 487 K CB -0.286 32.213 32.500 -0.003 0.000 0.712 487 K HN 0.299 nan 8.250 nan 0.000 0.441 488 T N 2.045 116.591 114.554 -0.012 0.000 2.652 488 T HA -0.121 4.229 4.350 0.000 0.000 0.267 488 T C 1.806 176.500 174.700 -0.009 0.000 1.039 488 T CA 1.049 63.142 62.100 -0.011 0.000 1.153 488 T CB -0.214 68.645 68.868 -0.014 0.000 0.863 488 T HN 0.124 nan 8.240 nan 0.000 0.428 489 L N 0.771 121.991 121.223 -0.005 0.000 2.187 489 L HA -0.156 4.184 4.340 0.000 0.000 0.213 489 L C 2.758 179.625 176.870 -0.006 0.000 1.100 489 L CA 1.396 56.236 54.840 0.001 0.000 0.765 489 L CB -0.528 41.545 42.059 0.023 0.000 0.904 489 L HN 0.417 nan 8.230 nan 0.000 0.437 490 Q N -0.622 119.177 119.800 -0.003 0.000 2.230 490 Q HA -0.123 4.217 4.340 0.000 0.000 0.202 490 Q C 1.554 177.547 176.000 -0.011 0.000 0.963 490 Q CA 0.758 56.558 55.803 -0.005 0.000 0.866 490 Q CB 0.167 28.907 28.738 0.003 0.000 0.931 490 Q HN 0.198 nan 8.270 nan 0.000 0.452 491 K N 0.558 120.952 120.400 -0.010 0.000 2.522 491 K HA 0.097 4.417 4.320 0.000 0.000 0.194 491 K C 1.102 177.691 176.600 -0.018 0.000 1.026 491 K CA 0.311 56.591 56.287 -0.012 0.000 1.119 491 K CB 0.374 32.869 32.500 -0.007 0.000 0.856 491 K HN 0.313 nan 8.250 nan 0.000 0.513 492 I N -0.115 120.440 120.570 -0.025 0.000 3.526 492 I HA -0.083 4.087 4.170 0.000 0.000 0.294 492 I C 0.899 176.987 176.117 -0.049 0.000 1.229 492 I CA 0.186 61.466 61.300 -0.034 0.000 1.408 492 I CB 0.238 38.216 38.000 -0.035 0.000 1.127 492 I HN -0.053 nan 8.210 nan 0.000 0.439 493 S N 0.000 115.667 115.700 -0.055 0.000 2.498 493 S HA 0.000 4.470 4.470 0.000 0.000 0.327 493 S CA 0.000 58.158 58.200 -0.070 0.000 1.107 493 S CB 0.000 63.144 63.200 -0.094 0.000 0.593 493 S HN 0.000 nan 8.310 nan 0.000 0.517