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 3men_1_D DATA FIRST_RESID 0 DATA SEQUENCE SMLTYFHPDQ SLHHPRTYFS RGRMRMPQEV PERAARLVAA AFAMGFPVRE DATA SEQUENCE PDDFGIAPIA AVHDTHYLRF LETVHREWKA MPEDWGDEAM SNIFVREPNA DATA SEQUENCE LRGVLAQAAR HLADGSCPVG EHTWRAAYWS AQSALAAAAA VRDGAPAAYA DATA SEQUENCE LCRPPGHHAR VDAAGGFCYL NNAAIAAQAL RARHARVAVL DTDMHHGQGI DATA SEQUENCE QEIFYARRDV LYVSIHGDPT NFYPAVAGFD DERGAGEGLG YNVNLPMPHG DATA SEQUENCE SSEAAFFERV DDALRELRRF APDALVLSLG FDVYRDDPQS QVAVTTDGFG DATA SEQUENCE RLGHLIGALR LPTVIVQEGG YHIESLEANA RSFFGGFGA 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 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.434 174.600 -0.277 0.000 1.055 0 S CA 0.000 58.176 58.200 -0.040 0.000 1.107 0 S CB 0.000 63.251 63.200 0.086 0.000 0.593 1 M N 1.540 120.714 119.600 -0.710 0.000 2.271 1 M HA 0.496 4.975 4.480 -0.002 0.000 0.285 1 M C -1.885 174.063 176.300 -0.586 0.000 1.059 1 M CA -0.744 54.120 55.300 -0.727 0.000 0.940 1 M CB 1.632 33.591 32.600 -1.069 0.000 1.636 1 M HN 0.723 nan 8.290 nan 0.000 0.460 2 L N 4.183 125.234 121.223 -0.286 0.000 2.559 2 L HA 0.115 4.454 4.340 -0.002 0.000 0.274 2 L C -0.124 176.590 176.870 -0.260 0.000 1.205 2 L CA 0.624 55.312 54.840 -0.252 0.000 0.907 2 L CB 0.227 42.213 42.059 -0.120 0.000 1.153 2 L HN 0.682 nan 8.230 nan 0.000 0.490 3 T N 2.618 116.976 114.554 -0.328 0.000 2.824 3 T HA 0.499 4.848 4.350 -0.002 0.000 0.282 3 T C -0.956 173.511 174.700 -0.388 0.000 0.993 3 T CA -0.467 61.506 62.100 -0.212 0.000 0.967 3 T CB 0.907 69.741 68.868 -0.058 0.000 0.960 3 T HN 0.124 nan 8.240 nan 0.000 0.441 4 Y N 2.270 122.551 120.300 -0.031 0.000 2.364 4 Y HA 0.724 5.273 4.550 -0.002 0.000 0.340 4 Y C -0.529 175.424 175.900 0.088 0.000 0.975 4 Y CA -1.282 56.836 58.100 0.030 0.000 1.089 4 Y CB 1.550 40.033 38.460 0.038 0.000 1.192 4 Y HN 0.677 nan 8.280 nan 0.000 0.454 5 F N 3.374 123.374 119.950 0.083 0.000 2.654 5 F HA 0.362 4.887 4.527 -0.002 0.000 0.314 5 F C -1.812 174.025 175.800 0.061 0.000 1.116 5 F CA -0.649 57.373 58.000 0.036 0.000 1.017 5 F CB 1.235 40.196 39.000 -0.066 0.000 1.285 5 F HN 0.531 nan 8.300 nan 0.000 0.448 6 H N 7.345 125.897 119.070 -0.863 0.000 2.489 6 H HA 0.425 4.980 4.556 -0.002 0.000 0.343 6 H C -2.233 172.475 175.328 -1.035 0.000 1.086 6 H CA -2.245 53.372 56.048 -0.717 0.000 1.198 6 H CB 2.776 32.258 29.762 -0.465 0.000 1.490 6 H HN 0.367 nan 8.280 nan 0.000 0.504 7 P HA -0.111 nan 4.420 nan 0.000 0.220 7 P C 0.742 177.952 177.300 -0.150 0.000 1.148 7 P CA 0.899 63.817 63.100 -0.304 0.000 0.803 7 P CB 0.528 32.111 31.700 -0.196 0.000 0.782 8 D N -0.272 120.109 120.400 -0.031 0.000 2.265 8 D HA -0.162 4.476 4.640 -0.002 0.000 0.208 8 D C 2.056 178.339 176.300 -0.028 0.000 0.977 8 D CA 0.916 54.880 54.000 -0.060 0.000 0.871 8 D CB -0.512 40.173 40.800 -0.192 0.000 0.925 8 D HN 0.322 nan 8.370 nan 0.000 0.485 9 Q N -0.437 119.306 119.800 -0.095 0.000 2.226 9 Q HA -0.038 4.301 4.340 -0.002 0.000 0.204 9 Q C 1.897 177.978 176.000 0.135 0.000 0.975 9 Q CA 0.826 56.627 55.803 -0.003 0.000 0.866 9 Q CB 0.073 28.755 28.738 -0.094 0.000 0.915 9 Q HN 0.123 nan 8.270 nan 0.000 0.440 10 S N 0.594 116.383 115.700 0.148 0.000 2.481 10 S HA 0.002 4.471 4.470 -0.002 0.000 0.231 10 S C 1.712 176.405 174.600 0.155 0.000 0.996 10 S CA 0.571 58.890 58.200 0.198 0.000 0.942 10 S CB 0.030 63.349 63.200 0.200 0.000 0.768 10 S HN 0.317 nan 8.310 nan 0.000 0.520 11 L N 0.311 121.604 121.223 0.117 0.000 2.313 11 L HA 0.060 4.399 4.340 -0.002 0.000 0.214 11 L C 1.069 178.099 176.870 0.266 0.000 1.119 11 L CA 0.399 55.311 54.840 0.120 0.000 0.809 11 L CB -0.600 41.415 42.059 -0.073 0.000 0.933 11 L HN 0.322 nan 8.230 nan 0.000 0.449 12 H N 0.574 119.730 119.070 0.144 0.000 2.848 12 H HA 0.068 4.623 4.556 -0.002 0.000 0.317 12 H C -0.424 175.017 175.328 0.187 0.000 1.046 12 H CA 0.311 56.435 56.048 0.128 0.000 1.470 12 H CB 0.115 29.909 29.762 0.054 0.000 1.483 12 H HN 0.164 nan 8.280 nan 0.000 0.548 13 H N 5.769 124.680 119.070 -0.265 0.000 2.734 13 H HA 0.247 4.802 4.556 -0.002 0.000 0.247 13 H C -2.791 172.420 175.328 -0.196 0.000 1.415 13 H CA -1.921 53.993 56.048 -0.222 0.000 1.514 13 H CB 0.314 30.045 29.762 -0.051 0.000 1.841 13 H HN 0.624 nan 8.280 nan 0.000 0.609 14 P HA 0.314 nan 4.420 nan 0.000 0.278 14 P C 0.672 178.153 177.300 0.301 0.000 1.258 14 P CA -0.259 62.876 63.100 0.058 0.000 0.811 14 P CB 1.189 32.843 31.700 -0.077 0.000 1.063 15 R N -0.519 120.089 120.500 0.179 0.000 2.344 15 R HA 0.222 4.561 4.340 -0.002 0.000 0.209 15 R C 0.827 177.271 176.300 0.241 0.000 0.886 15 R CA 0.715 56.951 56.100 0.227 0.000 1.040 15 R CB -1.015 29.350 30.300 0.107 0.000 1.114 15 R HN 0.575 nan 8.270 nan 0.000 0.547 16 T N 1.310 115.896 114.554 0.054 0.000 2.801 16 T HA 0.603 4.952 4.350 -0.002 0.000 0.306 16 T C -1.546 173.056 174.700 -0.163 0.000 1.020 16 T CA -0.152 61.963 62.100 0.025 0.000 0.948 16 T CB 0.044 68.907 68.868 -0.009 0.000 0.962 16 T HN 0.375 nan 8.240 nan 0.000 0.465 17 Y N 2.070 122.447 120.300 0.128 0.000 2.361 17 Y HA 0.588 5.137 4.550 -0.002 0.000 0.337 17 Y C -0.583 175.432 175.900 0.192 0.000 0.965 17 Y CA -1.475 56.716 58.100 0.152 0.000 1.091 17 Y CB 1.587 40.124 38.460 0.129 0.000 1.182 17 Y HN 0.637 nan 8.280 nan 0.000 0.450 18 F N 3.185 123.219 119.950 0.139 0.000 2.467 18 F HA 0.745 5.271 4.527 -0.002 0.000 0.336 18 F C -0.597 175.235 175.800 0.052 0.000 1.123 18 F CA -0.404 57.648 58.000 0.086 0.000 0.964 18 F CB 1.382 40.417 39.000 0.059 0.000 1.136 18 F HN 0.343 nan 8.300 nan 0.000 0.447 19 S N 5.484 120.800 115.700 -0.640 0.000 2.543 19 S HA 0.491 4.960 4.470 -0.002 0.000 0.273 19 S C -0.859 173.417 174.600 -0.539 0.000 1.152 19 S CA -0.829 57.033 58.200 -0.564 0.000 0.910 19 S CB 0.963 64.015 63.200 -0.248 0.000 1.105 19 S HN 0.817 nan 8.310 nan 0.000 0.465 20 R N 2.632 122.867 120.500 -0.442 0.000 3.092 20 R HA -0.207 4.132 4.340 -0.002 0.000 0.245 20 R C 1.182 177.357 176.300 -0.207 0.000 0.881 20 R CA 1.032 56.986 56.100 -0.242 0.000 0.614 20 R CB -1.991 28.233 30.300 -0.127 0.000 1.128 20 R HN 1.672 nan 8.270 nan 0.000 0.483 21 G N -2.803 105.847 108.800 -0.250 0.000 2.253 21 G HA2 -0.332 3.627 3.960 -0.002 0.000 0.251 21 G HA3 -0.332 3.627 3.960 -0.002 0.000 0.251 21 G C 0.180 175.143 174.900 0.105 0.000 0.998 21 G CA 0.529 45.624 45.100 -0.008 0.000 0.621 21 G HN 0.991 nan 8.290 nan 0.000 0.524 22 R N -0.241 120.247 120.500 -0.021 0.000 2.739 22 R HA 0.846 5.184 4.340 -0.002 0.000 0.271 22 R C -0.000 176.415 176.300 0.191 0.000 1.010 22 R CA -0.228 55.958 56.100 0.143 0.000 0.897 22 R CB 0.487 30.831 30.300 0.073 0.000 1.236 22 R HN 0.419 nan 8.270 nan 0.000 0.466 23 M N 2.309 122.081 119.600 0.287 0.000 2.238 23 M HA 0.369 4.848 4.480 -0.002 0.000 0.350 23 M C 0.083 176.474 176.300 0.151 0.000 1.321 23 M CA 0.338 55.789 55.300 0.252 0.000 1.097 23 M CB 0.383 33.109 32.600 0.209 0.000 1.713 23 M HN 0.695 nan 8.290 nan 0.000 0.455 24 R N 1.493 122.083 120.500 0.151 0.000 2.919 24 R HA 0.798 5.136 4.340 -0.002 0.000 0.260 24 R C 0.023 176.375 176.300 0.087 0.000 1.067 24 R CA -0.793 55.360 56.100 0.087 0.000 1.003 24 R CB 1.461 31.782 30.300 0.036 0.000 1.192 24 R HN 0.708 nan 8.270 nan 0.000 0.488 25 M N 1.515 121.127 119.600 0.020 0.000 2.219 25 M HA 0.281 4.760 4.480 -0.002 0.000 0.353 25 M C -2.058 174.142 176.300 -0.166 0.000 1.304 25 M CA -1.286 54.004 55.300 -0.016 0.000 1.115 25 M CB -1.102 31.486 32.600 -0.020 0.000 1.664 25 M HN 0.347 nan 8.290 nan 0.000 0.459 26 P HA 0.275 nan 4.420 nan 0.000 0.265 26 P C -0.271 176.721 177.300 -0.514 0.000 1.193 26 P CA 0.050 62.790 63.100 -0.599 0.000 0.765 26 P CB 0.505 32.062 31.700 -0.239 0.000 0.823 27 Q N 0.537 119.877 119.800 -0.766 0.000 2.471 27 Q HA 0.030 4.369 4.340 -0.002 0.000 0.241 27 Q C 0.530 176.277 176.000 -0.422 0.000 0.886 27 Q CA 0.116 55.593 55.803 -0.543 0.000 0.953 27 Q CB 0.282 28.616 28.738 -0.673 0.000 1.108 27 Q HN 0.459 nan 8.270 nan 0.000 0.575 28 E N 2.641 122.421 120.200 -0.699 0.000 1.842 28 E HA 0.077 4.426 4.350 -0.002 0.000 0.278 28 E C -0.901 175.587 176.600 -0.187 0.000 1.171 28 E CA -0.025 56.206 56.400 -0.281 0.000 1.127 28 E CB -0.042 29.447 29.700 -0.352 0.000 1.100 28 E HN 0.074 nan 8.360 nan 0.000 0.456 29 V N 1.320 121.141 119.914 -0.156 0.000 2.732 29 V HA 0.438 4.556 4.120 -0.002 0.000 0.310 29 V C -1.924 174.102 176.094 -0.112 0.000 1.053 29 V CA -2.063 60.077 62.300 -0.266 0.000 0.957 29 V CB 1.454 33.085 31.823 -0.320 0.000 1.018 29 V HN 0.103 nan 8.190 nan 0.000 0.452 30 P HA -0.167 nan 4.420 nan 0.000 0.217 30 P C 1.456 178.768 177.300 0.021 0.000 1.148 30 P CA 1.535 64.654 63.100 0.031 0.000 0.828 30 P CB 0.270 32.020 31.700 0.083 0.000 0.783 31 E N -0.021 120.171 120.200 -0.013 0.000 2.209 31 E HA -0.198 4.151 4.350 -0.002 0.000 0.196 31 E C 1.977 178.555 176.600 -0.036 0.000 0.993 31 E CA 1.243 57.630 56.400 -0.021 0.000 0.819 31 E CB -0.455 29.230 29.700 -0.026 0.000 0.745 31 E HN 0.132 nan 8.360 nan 0.000 0.477 32 R N -0.343 120.142 120.500 -0.025 0.000 2.081 32 R HA -0.086 4.253 4.340 -0.002 0.000 0.235 32 R C 2.385 178.653 176.300 -0.054 0.000 1.131 32 R CA 1.300 57.383 56.100 -0.029 0.000 0.960 32 R CB -0.471 29.833 30.300 0.006 0.000 0.856 32 R HN 0.222 nan 8.270 nan 0.000 0.436 33 A N 1.276 124.070 122.820 -0.044 0.000 1.902 33 A HA -0.137 4.182 4.320 -0.002 0.000 0.217 33 A C 2.379 179.814 177.584 -0.249 0.000 1.181 33 A CA 1.741 53.690 52.037 -0.146 0.000 0.623 33 A CB -0.667 18.296 19.000 -0.061 0.000 0.818 33 A HN 0.413 nan 8.150 nan 0.000 0.443 34 A N -0.481 122.249 122.820 -0.151 0.000 1.877 34 A HA 0.003 4.322 4.320 -0.002 0.000 0.216 34 A C 2.496 180.001 177.584 -0.132 0.000 1.186 34 A CA 2.789 54.745 52.037 -0.135 0.000 0.620 34 A CB -1.010 17.953 19.000 -0.062 0.000 0.822 34 A HN 0.752 nan 8.150 nan 0.000 0.443 35 R N -0.157 120.274 120.500 -0.116 0.000 2.105 35 R HA 0.051 4.389 4.340 -0.002 0.000 0.239 35 R C 2.111 178.322 176.300 -0.147 0.000 1.135 35 R CA 1.763 57.788 56.100 -0.124 0.000 0.967 35 R CB -1.472 28.750 30.300 -0.130 0.000 0.861 35 R HN 0.589 nan 8.270 nan 0.000 0.442 36 L N -0.173 120.959 121.223 -0.151 0.000 2.131 36 L HA -0.041 4.298 4.340 -0.002 0.000 0.206 36 L C 2.581 179.351 176.870 -0.167 0.000 1.087 36 L CA 0.714 55.485 54.840 -0.116 0.000 0.767 36 L CB -0.241 41.801 42.059 -0.028 0.000 0.917 36 L HN 0.205 nan 8.230 nan 0.000 0.441 37 V N 0.205 119.945 119.914 -0.289 0.000 2.358 37 V HA -0.277 3.842 4.120 -0.002 0.000 0.246 37 V C 2.769 178.669 176.094 -0.324 0.000 1.047 37 V CA 1.725 63.777 62.300 -0.414 0.000 1.035 37 V CB -0.626 30.879 31.823 -0.530 0.000 0.658 37 V HN 0.467 nan 8.190 nan 0.000 0.452 38 A N 0.087 122.817 122.820 -0.151 0.000 1.892 38 A HA -0.246 4.072 4.320 -0.002 0.000 0.218 38 A C 2.436 179.972 177.584 -0.080 0.000 1.188 38 A CA 2.437 54.452 52.037 -0.036 0.000 0.631 38 A CB -0.896 18.080 19.000 -0.040 0.000 0.822 38 A HN 0.614 nan 8.150 nan 0.000 0.447 39 A N -0.366 122.370 122.820 -0.139 0.000 1.908 39 A HA 0.129 4.448 4.320 -0.002 0.000 0.218 39 A C 2.511 179.935 177.584 -0.267 0.000 1.181 39 A CA 2.282 54.217 52.037 -0.170 0.000 0.627 39 A CB -1.032 17.878 19.000 -0.150 0.000 0.818 39 A HN 1.098 nan 8.150 nan 0.000 0.445 40 A N -0.747 121.903 122.820 -0.284 0.000 1.845 40 A HA 0.019 4.338 4.320 -0.002 0.000 0.215 40 A C 1.896 179.314 177.584 -0.277 0.000 1.195 40 A CA 1.633 53.452 52.037 -0.363 0.000 0.616 40 A CB -0.880 17.959 19.000 -0.268 0.000 0.832 40 A HN 0.427 nan 8.150 nan 0.000 0.443 41 F N 0.327 120.203 119.950 -0.122 0.000 2.120 41 F HA -0.142 4.384 4.527 -0.002 0.000 0.300 41 F C 2.690 178.416 175.800 -0.122 0.000 1.095 41 F CA 0.671 58.616 58.000 -0.092 0.000 1.249 41 F CB -0.934 38.023 39.000 -0.072 0.000 0.995 41 F HN 0.247 nan 8.300 nan 0.000 0.480 42 A N -1.175 121.660 122.820 0.024 0.000 2.239 42 A HA -0.006 4.313 4.320 -0.002 0.000 0.209 42 A C 1.827 179.340 177.584 -0.119 0.000 1.171 42 A CA 0.844 52.856 52.037 -0.042 0.000 0.768 42 A CB -0.745 18.219 19.000 -0.060 0.000 0.790 42 A HN 0.417 nan 8.150 nan 0.000 0.478 43 M N -1.772 117.692 119.600 -0.227 0.000 2.416 43 M HA 0.227 4.706 4.480 -0.002 0.000 0.337 43 M C 1.035 177.260 176.300 -0.125 0.000 1.074 43 M CA 0.580 55.691 55.300 -0.315 0.000 0.968 43 M CB 0.872 32.996 32.600 -0.793 0.000 1.472 43 M HN 0.533 nan 8.290 nan 0.000 0.539 44 G N 1.282 110.090 108.800 0.013 0.000 2.198 44 G HA2 -0.244 3.714 3.960 -0.002 0.000 0.260 44 G HA3 -0.244 3.714 3.960 -0.002 0.000 0.260 44 G C -0.376 174.711 174.900 0.312 0.000 1.025 44 G CA -0.249 44.941 45.100 0.150 0.000 0.769 44 G HN 0.347 nan 8.290 nan 0.000 0.507 45 F N 0.833 120.782 119.950 -0.002 0.000 2.445 45 F HA 0.413 4.938 4.527 -0.002 0.000 0.359 45 F C -1.603 174.180 175.800 -0.027 0.000 1.101 45 F CA -3.346 54.618 58.000 -0.060 0.000 1.177 45 F CB 0.935 39.839 39.000 -0.160 0.000 1.110 45 F HN -0.107 nan 8.300 nan 0.000 0.522 46 P HA 0.078 nan 4.420 nan 0.000 0.265 46 P C -0.609 176.664 177.300 -0.045 0.000 1.222 46 P CA 0.043 63.178 63.100 0.058 0.000 0.767 46 P CB 0.446 32.142 31.700 -0.006 0.000 0.801 47 V N 6.229 126.133 119.914 -0.016 0.000 2.364 47 V HA 0.368 4.487 4.120 -0.002 0.000 0.272 47 V C 0.709 176.770 176.094 -0.055 0.000 1.036 47 V CA -0.248 61.971 62.300 -0.134 0.000 0.880 47 V CB 0.542 32.157 31.823 -0.347 0.000 0.991 47 V HN 0.459 nan 8.190 nan 0.000 0.460 48 R N 2.900 123.314 120.500 -0.144 0.000 2.750 48 R HA 0.503 4.842 4.340 -0.002 0.000 0.281 48 R C -0.648 175.695 176.300 0.071 0.000 0.972 48 R CA -0.851 55.208 56.100 -0.068 0.000 0.912 48 R CB 2.542 32.740 30.300 -0.170 0.000 1.187 48 R HN 0.691 nan 8.270 nan 0.000 0.464 49 E N 3.720 123.970 120.200 0.083 0.000 2.338 49 E HA 0.128 4.476 4.350 -0.002 0.000 0.272 49 E C -2.004 174.757 176.600 0.268 0.000 1.029 49 E CA -1.596 54.851 56.400 0.079 0.000 0.872 49 E CB 0.707 30.331 29.700 -0.128 0.000 1.015 49 E HN 0.250 nan 8.360 nan 0.000 0.417 50 P HA 0.069 nan 4.420 nan 0.000 0.278 50 P C -0.621 176.891 177.300 0.353 0.000 1.238 50 P CA -0.340 62.977 63.100 0.363 0.000 0.794 50 P CB 0.787 32.691 31.700 0.340 0.000 0.955 51 D N 1.045 121.584 120.400 0.232 0.000 2.378 51 D HA -0.011 4.628 4.640 -0.002 0.000 0.238 51 D C 0.086 176.468 176.300 0.136 0.000 1.180 51 D CA 0.737 54.769 54.000 0.052 0.000 0.895 51 D CB 0.500 41.103 40.800 -0.327 0.000 1.192 51 D HN 0.379 nan 8.370 nan 0.000 0.438 52 D N 0.598 121.057 120.400 0.098 0.000 2.339 52 D HA 0.047 4.686 4.640 -0.002 0.000 0.241 52 D C 0.075 176.310 176.300 -0.107 0.000 1.183 52 D CA -0.310 53.744 54.000 0.090 0.000 0.859 52 D CB -0.079 40.828 40.800 0.177 0.000 1.067 52 D HN 0.201 nan 8.370 nan 0.000 0.484 53 F N 2.281 122.182 119.950 -0.080 0.000 2.765 53 F HA 0.259 4.785 4.527 -0.002 0.000 0.302 53 F C 1.890 177.651 175.800 -0.064 0.000 1.111 53 F CA 0.381 58.339 58.000 -0.071 0.000 1.359 53 F CB 0.048 38.987 39.000 -0.101 0.000 1.097 53 F HN 0.587 nan 8.300 nan 0.000 0.577 54 G N 1.147 109.997 108.800 0.083 0.000 2.750 54 G HA2 -0.333 3.626 3.960 -0.002 0.000 0.228 54 G HA3 -0.333 3.626 3.960 -0.002 0.000 0.228 54 G C 0.339 175.288 174.900 0.083 0.000 1.367 54 G CA -0.043 45.119 45.100 0.104 0.000 0.871 54 G HN 0.197 nan 8.290 nan 0.000 0.560 55 I N 0.819 121.472 120.570 0.138 0.000 3.035 55 I HA 0.371 4.540 4.170 -0.002 0.000 0.271 55 I C 2.865 179.038 176.117 0.092 0.000 1.190 55 I CA 2.046 63.438 61.300 0.153 0.000 1.472 55 I CB -0.357 37.768 38.000 0.209 0.000 1.116 55 I HN 1.058 nan 8.210 nan 0.000 0.443 56 A N 1.836 124.701 122.820 0.076 0.000 1.903 56 A HA -0.146 4.173 4.320 -0.002 0.000 0.219 56 A C -0.043 177.573 177.584 0.054 0.000 1.191 56 A CA 2.257 54.331 52.037 0.063 0.000 0.638 56 A CB -2.264 16.770 19.000 0.056 0.000 0.823 56 A HN 0.380 nan 8.150 nan 0.000 0.451 57 P HA -0.050 nan 4.420 nan 0.000 0.221 57 P C 1.297 178.608 177.300 0.018 0.000 1.150 57 P CA 0.788 63.898 63.100 0.017 0.000 0.800 57 P CB -0.126 31.563 31.700 -0.017 0.000 0.787 58 I N -0.570 120.015 120.570 0.024 0.000 2.353 58 I HA -0.122 4.047 4.170 -0.002 0.000 0.248 58 I C 2.184 178.396 176.117 0.157 0.000 1.119 58 I CA 1.181 62.530 61.300 0.082 0.000 1.417 58 I CB -0.659 37.364 38.000 0.037 0.000 1.078 58 I HN -0.116 nan 8.210 nan 0.000 0.421 59 A N 0.674 123.567 122.820 0.122 0.000 2.206 59 A HA 0.166 4.485 4.320 -0.002 0.000 0.211 59 A C 2.388 180.019 177.584 0.079 0.000 1.158 59 A CA 1.048 53.159 52.037 0.122 0.000 0.761 59 A CB -0.479 18.579 19.000 0.098 0.000 0.801 59 A HN 0.388 nan 8.150 nan 0.000 0.473 60 A N -1.098 121.755 122.820 0.056 0.000 2.121 60 A HA 0.179 4.498 4.320 -0.002 0.000 0.218 60 A C 1.840 179.418 177.584 -0.009 0.000 1.154 60 A CA 1.812 53.867 52.037 0.030 0.000 0.679 60 A CB -0.141 18.879 19.000 0.032 0.000 0.795 60 A HN 0.418 nan 8.150 nan 0.000 0.458 61 V N -1.694 118.201 119.914 -0.033 0.000 3.251 61 V HA 0.161 4.280 4.120 -0.002 0.000 0.239 61 V C 0.302 176.251 176.094 -0.243 0.000 1.332 61 V CA -0.022 62.168 62.300 -0.183 0.000 1.224 61 V CB -0.081 31.605 31.823 -0.229 0.000 1.004 61 V HN 0.542 nan 8.190 nan 0.000 0.464 62 H N 0.978 120.078 119.070 0.050 0.000 2.479 62 H HA 0.296 4.851 4.556 -0.002 0.000 0.335 62 H C -0.751 174.658 175.328 0.135 0.000 1.142 62 H CA -0.565 55.556 56.048 0.123 0.000 1.234 62 H CB 1.372 31.276 29.762 0.238 0.000 1.503 62 H HN 0.187 nan 8.280 nan 0.000 0.510 63 D N 1.434 122.010 120.400 0.293 0.000 2.493 63 D HA -0.076 4.562 4.640 -0.002 0.000 0.240 63 D C 1.168 177.618 176.300 0.249 0.000 1.142 63 D CA 0.293 54.442 54.000 0.248 0.000 0.872 63 D CB 1.028 41.986 40.800 0.265 0.000 1.173 63 D HN 0.679 nan 8.370 nan 0.000 0.467 64 T N 1.340 115.984 114.554 0.150 0.000 2.915 64 T HA -0.170 4.178 4.350 -0.002 0.000 0.269 64 T C 1.624 176.331 174.700 0.013 0.000 1.071 64 T CA 1.185 63.320 62.100 0.058 0.000 1.132 64 T CB -0.400 68.463 68.868 -0.008 0.000 0.878 64 T HN 0.505 nan 8.240 nan 0.000 0.479 65 H N -0.251 118.866 119.070 0.080 0.000 2.319 65 H HA -0.040 4.515 4.556 -0.002 0.000 0.299 65 H C 1.971 177.272 175.328 -0.044 0.000 1.092 65 H CA 2.274 58.361 56.048 0.066 0.000 1.302 65 H CB -0.486 29.370 29.762 0.157 0.000 1.373 65 H HN 0.459 nan 8.280 nan 0.000 0.497 66 Y N 0.995 121.285 120.300 -0.016 0.000 2.181 66 Y HA -0.178 4.371 4.550 -0.002 0.000 0.288 66 Y C 1.987 177.860 175.900 -0.044 0.000 1.146 66 Y CA 1.280 59.238 58.100 -0.237 0.000 1.164 66 Y CB -0.505 37.953 38.460 -0.003 0.000 0.982 66 Y HN 0.106 nan 8.280 nan 0.000 0.515 67 L N -0.251 120.851 121.223 -0.202 0.000 2.056 67 L HA -0.182 4.157 4.340 -0.002 0.000 0.207 67 L C 2.988 179.627 176.870 -0.385 0.000 1.078 67 L CA 1.518 56.197 54.840 -0.269 0.000 0.749 67 L CB -1.081 40.966 42.059 -0.019 0.000 0.901 67 L HN 0.192 nan 8.230 nan 0.000 0.433 68 R N 0.449 120.798 120.500 -0.251 0.000 2.073 68 R HA -0.253 4.086 4.340 -0.002 0.000 0.234 68 R C 2.022 178.164 176.300 -0.263 0.000 1.134 68 R CA 1.966 57.902 56.100 -0.274 0.000 0.952 68 R CB -2.007 28.200 30.300 -0.154 0.000 0.850 68 R HN 0.442 nan 8.270 nan 0.000 0.433 69 F N 0.854 120.615 119.950 -0.314 0.000 2.065 69 F HA -0.201 4.325 4.527 -0.002 0.000 0.298 69 F C 2.053 177.689 175.800 -0.273 0.000 1.112 69 F CA 2.046 59.899 58.000 -0.244 0.000 1.212 69 F CB -0.463 38.355 39.000 -0.303 0.000 0.975 69 F HN 0.175 nan 8.300 nan 0.000 0.476 70 L N 1.016 122.055 121.223 -0.307 0.000 2.079 70 L HA -0.206 4.133 4.340 -0.002 0.000 0.210 70 L C 2.424 178.990 176.870 -0.506 0.000 1.081 70 L CA 2.267 56.899 54.840 -0.347 0.000 0.752 70 L CB -1.113 40.827 42.059 -0.199 0.000 0.896 70 L HN 0.437 nan 8.230 nan 0.000 0.433 71 E N -1.715 117.931 120.200 -0.923 0.000 2.208 71 E HA -0.166 4.182 4.350 -0.002 0.000 0.193 71 E C 1.569 177.810 176.600 -0.597 0.000 0.988 71 E CA 1.402 57.061 56.400 -1.235 0.000 0.828 71 E CB 0.112 28.890 29.700 -1.538 0.000 0.763 71 E HN 0.636 nan 8.360 nan 0.000 0.478 72 T N -3.081 111.202 114.554 -0.451 0.000 2.985 72 T HA 0.114 4.463 4.350 -0.002 0.000 0.254 72 T C 1.607 176.167 174.700 -0.233 0.000 1.021 72 T CA 0.284 62.216 62.100 -0.280 0.000 0.957 72 T CB 0.476 69.215 68.868 -0.215 0.000 1.047 72 T HN 0.034 nan 8.240 nan 0.000 0.511 73 V N 1.502 121.188 119.914 -0.379 0.000 2.427 73 V HA -0.157 3.962 4.120 -0.002 0.000 0.248 73 V C 2.456 178.489 176.094 -0.101 0.000 1.051 73 V CA 2.046 64.136 62.300 -0.350 0.000 1.048 73 V CB -0.709 30.606 31.823 -0.846 0.000 0.666 73 V HN 0.738 nan 8.190 nan 0.000 0.456 74 H N 1.477 120.455 119.070 -0.153 0.000 2.319 74 H HA -0.224 4.330 4.556 -0.002 0.000 0.299 74 H C 2.463 177.806 175.328 0.025 0.000 1.092 74 H CA 2.364 58.383 56.048 -0.049 0.000 1.302 74 H CB 0.114 29.838 29.762 -0.064 0.000 1.373 74 H HN 0.607 nan 8.280 nan 0.000 0.497 75 R N 0.486 120.949 120.500 -0.063 0.000 2.115 75 R HA -0.039 4.300 4.340 -0.002 0.000 0.226 75 R C 1.934 178.179 176.300 -0.092 0.000 1.100 75 R CA 1.300 57.342 56.100 -0.096 0.000 0.980 75 R CB -0.191 30.090 30.300 -0.033 0.000 0.875 75 R HN 0.188 nan 8.270 nan 0.000 0.445 76 E N 0.348 120.517 120.200 -0.050 0.000 2.153 76 E HA -0.193 4.156 4.350 -0.002 0.000 0.194 76 E C 1.453 178.051 176.600 -0.002 0.000 0.988 76 E CA 0.840 57.225 56.400 -0.025 0.000 0.811 76 E CB -0.342 29.367 29.700 0.014 0.000 0.746 76 E HN 0.536 nan 8.360 nan 0.000 0.466 77 W N 1.614 122.817 121.300 -0.161 0.000 2.518 77 W HA -0.143 4.515 4.660 -0.002 0.000 0.273 77 W C 2.145 178.538 176.519 -0.210 0.000 1.247 77 W CA 2.208 59.476 57.345 -0.128 0.000 1.288 77 W CB 0.213 29.642 29.460 -0.052 0.000 1.107 77 W HN 0.060 nan 8.180 nan 0.000 0.586 78 K N 0.409 120.745 120.400 -0.107 0.000 2.217 78 K HA 0.039 4.358 4.320 -0.002 0.000 0.202 78 K C 1.919 178.405 176.600 -0.191 0.000 1.051 78 K CA 1.518 57.710 56.287 -0.158 0.000 0.952 78 K CB -1.115 31.273 32.500 -0.186 0.000 0.736 78 K HN 0.203 nan 8.250 nan 0.000 0.453 79 A N 0.465 123.159 122.820 -0.210 0.000 2.015 79 A HA 0.177 4.496 4.320 -0.002 0.000 0.219 79 A C 1.477 178.846 177.584 -0.359 0.000 1.163 79 A CA 0.797 52.694 52.037 -0.232 0.000 0.646 79 A CB -0.325 18.563 19.000 -0.187 0.000 0.806 79 A HN 0.505 nan 8.150 nan 0.000 0.448 80 M N -0.492 118.774 119.600 -0.557 0.000 2.114 80 M HA 0.278 4.756 4.480 -0.002 0.000 0.293 80 M C -2.307 173.556 176.300 -0.729 0.000 1.201 80 M CA -2.705 52.037 55.300 -0.930 0.000 1.107 80 M CB -1.247 30.296 32.600 -1.763 0.000 1.405 80 M HN -0.152 nan 8.290 nan 0.000 0.486 81 P HA 0.140 nan 4.420 nan 0.000 0.268 81 P C 0.706 177.876 177.300 -0.215 0.000 1.208 81 P CA 0.377 63.254 63.100 -0.371 0.000 0.777 81 P CB 0.105 31.661 31.700 -0.240 0.000 0.875 82 E N 1.014 121.159 120.200 -0.091 0.000 2.331 82 E HA -0.257 4.092 4.350 -0.002 0.000 0.199 82 E C 1.497 178.140 176.600 0.071 0.000 1.008 82 E CA 1.730 58.127 56.400 -0.006 0.000 0.843 82 E CB -1.287 28.415 29.700 0.003 0.000 0.761 82 E HN 0.574 nan 8.360 nan 0.000 0.507 83 D N -1.386 119.071 120.400 0.095 0.000 2.269 83 D HA -0.082 4.557 4.640 -0.002 0.000 0.208 83 D C 1.021 177.512 176.300 0.318 0.000 0.963 83 D CA 0.649 54.759 54.000 0.184 0.000 0.864 83 D CB -0.230 40.682 40.800 0.187 0.000 0.936 83 D HN 0.643 nan 8.370 nan 0.000 0.505 84 W N 0.979 122.235 121.300 -0.073 0.000 3.047 84 W HA 0.403 5.062 4.660 -0.002 0.000 0.250 84 W C 1.420 178.096 176.519 0.262 0.000 1.314 84 W CA 0.689 58.010 57.345 -0.041 0.000 1.540 84 W CB -0.559 28.601 29.460 -0.501 0.000 1.127 84 W HN 0.082 nan 8.180 nan 0.000 0.679 85 G N 0.757 109.799 108.800 0.403 0.000 2.760 85 G HA2 -0.318 3.641 3.960 -0.002 0.000 0.246 85 G HA3 -0.318 3.641 3.960 -0.002 0.000 0.246 85 G C 0.115 175.290 174.900 0.459 0.000 1.359 85 G CA 0.040 45.361 45.100 0.369 0.000 0.861 85 G HN 0.097 nan 8.290 nan 0.000 0.541 86 D N 0.166 120.753 120.400 0.312 0.000 2.367 86 D HA 0.195 4.834 4.640 -0.002 0.000 0.207 86 D C 0.742 177.178 176.300 0.227 0.000 1.034 86 D CA 0.831 54.997 54.000 0.277 0.000 0.861 86 D CB 0.244 41.154 40.800 0.184 0.000 0.943 86 D HN 0.494 nan 8.370 nan 0.000 0.515 87 E N 0.135 120.373 120.200 0.063 0.000 2.165 87 E HA 0.586 4.935 4.350 -0.002 0.000 0.266 87 E C -0.826 175.357 176.600 -0.695 0.000 0.889 87 E CA -0.753 55.550 56.400 -0.163 0.000 0.756 87 E CB 1.890 31.529 29.700 -0.102 0.000 1.131 87 E HN 0.114 nan 8.360 nan 0.000 0.411 88 A N 4.800 127.023 122.820 -0.995 0.000 2.524 88 A HA 0.323 4.641 4.320 -0.002 0.000 0.250 88 A C -0.194 176.939 177.584 -0.752 0.000 1.078 88 A CA 0.556 51.648 52.037 -1.575 0.000 0.761 88 A CB -0.097 18.430 19.000 -0.789 0.000 1.012 88 A HN 0.659 nan 8.150 nan 0.000 0.500 89 M N 1.812 120.971 119.600 -0.736 0.000 2.575 89 M HA 0.373 4.852 4.480 -0.002 0.000 0.284 89 M C -0.051 176.242 176.300 -0.012 0.000 1.253 89 M CA -0.406 54.778 55.300 -0.194 0.000 0.861 89 M CB 2.368 34.916 32.600 -0.087 0.000 1.733 89 M HN 0.601 nan 8.290 nan 0.000 0.462 90 S N 0.947 116.722 115.700 0.124 0.000 2.554 90 S HA 0.412 4.880 4.470 -0.002 0.000 0.278 90 S C 0.134 174.896 174.600 0.270 0.000 1.242 90 S CA -0.537 57.795 58.200 0.220 0.000 1.051 90 S CB 0.411 63.764 63.200 0.256 0.000 0.986 90 S HN 0.906 nan 8.310 nan 0.000 0.502 91 N N 3.388 122.174 118.700 0.143 0.000 2.160 91 N HA 0.141 4.880 4.740 -0.002 0.000 0.226 91 N C -0.978 174.201 175.510 -0.552 0.000 1.256 91 N CA -0.162 52.863 53.050 -0.042 0.000 0.890 91 N CB 0.239 38.648 38.487 -0.131 0.000 1.116 91 N HN 0.411 nan 8.380 nan 0.000 0.517 92 I N 1.371 121.729 120.570 -0.355 0.000 2.410 92 I HA 0.316 4.485 4.170 -0.002 0.000 0.286 92 I C -0.913 175.115 176.117 -0.148 0.000 1.009 92 I CA -0.676 60.366 61.300 -0.429 0.000 1.111 92 I CB 1.041 38.933 38.000 -0.181 0.000 1.262 92 I HN -0.140 nan 8.210 nan 0.000 0.443 93 F N 6.455 126.396 119.950 -0.015 0.000 2.753 93 F HA 0.437 4.962 4.527 -0.003 0.000 0.314 93 F C 0.008 175.789 175.800 -0.032 0.000 1.215 93 F CA -1.001 56.989 58.000 -0.017 0.000 1.243 93 F CB -0.110 38.888 39.000 -0.004 0.000 1.400 93 F HN 0.002 nan 8.300 nan 0.000 0.548 94 V N 0.458 120.422 119.914 0.084 0.000 2.447 94 V HA 0.549 4.668 4.120 -0.002 0.000 0.292 94 V C 0.696 176.777 176.094 -0.022 0.000 1.021 94 V CA -0.663 61.647 62.300 0.016 0.000 0.850 94 V CB 1.074 32.887 31.823 -0.015 0.000 1.005 94 V HN 0.422 nan 8.190 nan 0.000 0.426 95 R N 2.518 122.992 120.500 -0.044 0.000 2.140 95 R HA 0.626 4.965 4.340 -0.002 0.000 0.213 95 R C 0.709 176.956 176.300 -0.089 0.000 1.059 95 R CA 1.520 57.563 56.100 -0.096 0.000 1.000 95 R CB -0.259 29.976 30.300 -0.109 0.000 0.910 95 R HN 1.108 nan 8.270 nan 0.000 0.455 96 E N 1.313 121.477 120.200 -0.060 0.000 2.335 96 E HA 0.568 4.917 4.350 -0.002 0.000 0.280 96 E C -2.956 173.623 176.600 -0.036 0.000 0.918 96 E CA -1.351 55.018 56.400 -0.052 0.000 0.765 96 E CB 1.350 31.018 29.700 -0.052 0.000 1.218 96 E HN 0.383 nan 8.360 nan 0.000 0.425 97 P HA 0.559 nan 4.420 nan 0.000 0.274 97 P C -1.033 176.245 177.300 -0.037 0.000 1.231 97 P CA -0.512 62.568 63.100 -0.034 0.000 0.790 97 P CB 0.832 32.516 31.700 -0.026 0.000 0.951 98 N N 0.222 118.898 118.700 -0.041 0.000 2.578 98 N HA 0.253 4.991 4.740 -0.002 0.000 0.282 98 N C -0.011 175.479 175.510 -0.033 0.000 1.119 98 N CA -0.378 52.647 53.050 -0.040 0.000 0.948 98 N CB 1.559 40.009 38.487 -0.062 0.000 1.546 98 N HN 0.314 nan 8.380 nan 0.000 0.525 99 A N 3.210 126.020 122.820 -0.016 0.000 2.209 99 A HA 0.155 4.474 4.320 -0.002 0.000 0.212 99 A C 1.202 178.789 177.584 0.005 0.000 1.158 99 A CA 0.242 52.276 52.037 -0.006 0.000 0.742 99 A CB -0.628 18.373 19.000 0.002 0.000 0.790 99 A HN 0.842 nan 8.150 nan 0.000 0.472 100 L N -1.618 119.608 121.223 0.005 0.000 3.781 100 L HA -0.250 4.089 4.340 -0.002 0.000 0.426 100 L C 0.020 176.929 176.870 0.064 0.000 1.197 100 L CA 0.387 55.247 54.840 0.033 0.000 0.907 100 L CB -1.375 40.700 42.059 0.027 0.000 1.812 100 L HN 0.458 nan 8.230 nan 0.000 0.956 101 R N 0.663 121.196 120.500 0.054 0.000 2.215 101 R HA 0.595 4.934 4.340 -0.002 0.000 0.336 101 R C 0.692 177.036 176.300 0.074 0.000 0.996 101 R CA 0.350 56.485 56.100 0.059 0.000 0.847 101 R CB 1.476 31.799 30.300 0.038 0.000 1.127 101 R HN 0.301 nan 8.270 nan 0.000 0.465 102 G N 0.337 109.192 108.800 0.091 0.000 2.650 102 G HA2 -0.219 3.740 3.960 -0.002 0.000 0.686 102 G HA3 -0.219 3.740 3.960 -0.002 0.000 0.686 102 G C 0.115 175.119 174.900 0.173 0.000 1.205 102 G CA -0.459 44.705 45.100 0.106 0.000 0.781 102 G HN 0.425 nan 8.290 nan 0.000 0.648 103 V N 1.379 121.412 119.914 0.199 0.000 2.626 103 V HA -0.024 4.095 4.120 -0.002 0.000 0.252 103 V C 2.686 179.035 176.094 0.426 0.000 1.067 103 V CA 2.752 65.241 62.300 0.316 0.000 1.081 103 V CB -0.198 31.801 31.823 0.293 0.000 0.686 103 V HN 0.980 nan 8.190 nan 0.000 0.468 104 L N 0.773 122.218 121.223 0.370 0.000 2.072 104 L HA 0.106 4.445 4.340 -0.002 0.000 0.205 104 L C 2.496 179.509 176.870 0.238 0.000 1.079 104 L CA 2.418 57.467 54.840 0.349 0.000 0.752 104 L CB -1.057 41.144 42.059 0.236 0.000 0.906 104 L HN 0.301 nan 8.230 nan 0.000 0.436 105 A N -1.373 121.551 122.820 0.174 0.000 1.969 105 A HA -0.164 4.154 4.320 -0.002 0.000 0.218 105 A C 2.091 179.735 177.584 0.101 0.000 1.169 105 A CA 1.201 53.300 52.037 0.103 0.000 0.635 105 A CB -0.367 18.672 19.000 0.066 0.000 0.810 105 A HN 0.574 nan 8.150 nan 0.000 0.445 106 Q N -0.265 119.657 119.800 0.204 0.000 2.046 106 Q HA -0.130 4.209 4.340 -0.002 0.000 0.200 106 Q C 2.476 178.579 176.000 0.173 0.000 0.975 106 Q CA 1.561 57.516 55.803 0.253 0.000 0.836 106 Q CB -0.766 28.295 28.738 0.538 0.000 0.896 106 Q HN 0.634 nan 8.270 nan 0.000 0.428 107 A N 1.664 124.735 122.820 0.419 0.000 1.883 107 A HA -0.161 4.158 4.320 -0.002 0.000 0.217 107 A C 2.425 180.093 177.584 0.141 0.000 1.186 107 A CA 2.195 54.459 52.037 0.378 0.000 0.624 107 A CB -0.857 18.426 19.000 0.473 0.000 0.822 107 A HN 0.396 nan 8.150 nan 0.000 0.444 108 A N -0.437 122.449 122.820 0.111 0.000 1.948 108 A HA -0.215 4.103 4.320 -0.002 0.000 0.220 108 A C 2.205 179.759 177.584 -0.050 0.000 1.177 108 A CA 2.295 54.365 52.037 0.055 0.000 0.636 108 A CB -0.407 18.610 19.000 0.029 0.000 0.815 108 A HN 0.570 nan 8.150 nan 0.000 0.449 109 R N -1.701 118.682 120.500 -0.194 0.000 2.080 109 R HA -0.015 4.323 4.340 -0.002 0.000 0.222 109 R C 1.670 177.667 176.300 -0.504 0.000 1.107 109 R CA 1.491 57.347 56.100 -0.406 0.000 0.980 109 R CB -0.231 29.688 30.300 -0.636 0.000 0.879 109 R HN 0.609 nan 8.270 nan 0.000 0.439 110 H N -0.761 118.123 119.070 -0.311 0.000 2.622 110 H HA 0.262 4.817 4.556 -0.002 0.000 0.269 110 H C -0.303 174.931 175.328 -0.157 0.000 0.977 110 H CA 0.158 55.972 56.048 -0.391 0.000 1.179 110 H CB 0.544 29.709 29.762 -0.995 0.000 1.458 110 H HN 0.101 nan 8.280 nan 0.000 0.531 111 L N 0.936 122.179 121.223 0.033 0.000 2.318 111 L HA 0.410 4.749 4.340 -0.002 0.000 0.277 111 L C 0.946 177.833 176.870 0.028 0.000 1.008 111 L CA -0.574 54.330 54.840 0.107 0.000 0.846 111 L CB 1.760 43.937 42.059 0.197 0.000 1.220 111 L HN -0.019 nan 8.230 nan 0.000 0.423 112 A N 2.220 125.027 122.820 -0.022 0.000 2.208 112 A HA 0.121 4.440 4.320 -0.002 0.000 0.209 112 A C 0.262 177.794 177.584 -0.086 0.000 1.161 112 A CA 0.878 52.876 52.037 -0.064 0.000 0.782 112 A CB -0.433 18.511 19.000 -0.093 0.000 0.816 112 A HN 0.850 nan 8.150 nan 0.000 0.477 113 D N -5.255 115.105 120.400 -0.067 0.000 2.779 113 D HA 0.382 5.020 4.640 -0.002 0.000 0.331 113 D C 0.596 176.873 176.300 -0.038 0.000 1.331 113 D CA 0.110 54.053 54.000 -0.095 0.000 0.866 113 D CB 0.199 40.968 40.800 -0.051 0.000 1.409 113 D HN -0.097 nan 8.370 nan 0.000 0.486 114 G N -1.270 107.525 108.800 -0.010 0.000 3.088 114 G HA2 0.180 4.138 3.960 -0.002 0.000 0.212 114 G HA3 0.180 4.138 3.960 -0.002 0.000 0.212 114 G C 0.291 175.244 174.900 0.088 0.000 1.173 114 G CA -0.121 45.044 45.100 0.109 0.000 0.779 114 G HN 0.263 nan 8.290 nan 0.000 0.540 115 S N -0.181 115.526 115.700 0.011 0.000 2.575 115 S HA 0.081 4.549 4.470 -0.002 0.000 0.237 115 S C 0.893 175.593 174.600 0.167 0.000 0.975 115 S CA -0.235 58.035 58.200 0.115 0.000 0.960 115 S CB -0.067 62.935 63.200 -0.330 0.000 0.822 115 S HN 0.629 nan 8.310 nan 0.000 0.472 116 C N 1.585 120.921 119.300 0.059 0.000 2.975 116 C HA 0.421 4.880 4.460 -0.002 0.000 0.234 116 C C -2.691 172.437 174.990 0.230 0.000 1.666 116 C CA -2.911 56.159 59.018 0.087 0.000 1.534 116 C CB -0.960 26.726 27.740 -0.091 0.000 2.642 116 C HN 0.162 nan 8.230 nan 0.000 0.516 117 P HA 0.099 nan 4.420 nan 0.000 0.265 117 P C -0.224 177.179 177.300 0.171 0.000 1.193 117 P CA 1.019 64.119 63.100 0.001 0.000 0.765 117 P CB 1.123 32.672 31.700 -0.251 0.000 0.823 118 V N 4.219 124.168 119.914 0.058 0.000 2.294 118 V HA 0.427 4.546 4.120 -0.002 0.000 0.272 118 V C 1.183 177.262 176.094 -0.024 0.000 1.027 118 V CA -0.086 62.230 62.300 0.026 0.000 0.823 118 V CB 0.680 32.510 31.823 0.013 0.000 1.030 118 V HN 0.774 nan 8.190 nan 0.000 0.457 119 G N 2.829 111.601 108.800 -0.046 0.000 2.568 119 G HA2 0.530 4.488 3.960 -0.002 0.000 0.293 119 G HA3 0.530 4.488 3.960 -0.002 0.000 0.293 119 G C 0.883 175.474 174.900 -0.516 0.000 1.347 119 G CA 0.389 45.384 45.100 -0.175 0.000 1.039 119 G HN 0.694 nan 8.290 nan 0.000 0.523 120 E N -0.953 118.699 120.200 -0.915 0.000 2.070 120 E HA -0.209 4.140 4.350 -0.002 0.000 0.197 120 E C 1.788 178.094 176.600 -0.491 0.000 1.004 120 E CA 1.819 57.569 56.400 -1.083 0.000 0.805 120 E CB -0.709 28.424 29.700 -0.946 0.000 0.744 120 E HN 0.561 nan 8.360 nan 0.000 0.451 121 H N -0.597 118.398 119.070 -0.124 0.000 2.505 121 H HA 0.266 4.821 4.556 -0.002 0.000 0.289 121 H C 1.629 176.966 175.328 0.015 0.000 1.052 121 H CA 0.591 56.629 56.048 -0.017 0.000 1.156 121 H CB 0.102 29.875 29.762 0.018 0.000 1.507 121 H HN 0.375 nan 8.280 nan 0.000 0.548 122 T N 0.323 114.911 114.554 0.057 0.000 2.770 122 T HA -0.159 4.190 4.350 -0.002 0.000 0.263 122 T C 1.887 176.508 174.700 -0.131 0.000 1.039 122 T CA 0.857 62.911 62.100 -0.076 0.000 1.142 122 T CB -0.062 68.685 68.868 -0.202 0.000 0.868 122 T HN 0.609 nan 8.240 nan 0.000 0.435 123 W N 2.730 123.928 121.300 -0.169 0.000 2.333 123 W HA -0.191 4.467 4.660 -0.002 0.000 0.316 123 W C 2.388 178.871 176.519 -0.059 0.000 1.215 123 W CA 1.398 58.661 57.345 -0.137 0.000 1.278 123 W CB -0.376 29.007 29.460 -0.129 0.000 1.154 123 W HN 0.145 nan 8.180 nan 0.000 0.486 124 R N 0.668 121.090 120.500 -0.131 0.000 2.081 124 R HA -0.145 4.193 4.340 -0.002 0.000 0.235 124 R C 2.538 178.807 176.300 -0.051 0.000 1.131 124 R CA 1.997 58.005 56.100 -0.154 0.000 0.960 124 R CB -0.719 29.634 30.300 0.088 0.000 0.856 124 R HN 0.171 nan 8.270 nan 0.000 0.436 125 A N 0.632 123.439 122.820 -0.022 0.000 1.877 125 A HA -0.095 4.224 4.320 -0.002 0.000 0.216 125 A C 2.336 179.865 177.584 -0.093 0.000 1.186 125 A CA 1.669 53.706 52.037 -0.001 0.000 0.620 125 A CB -0.780 18.244 19.000 0.040 0.000 0.822 125 A HN 0.530 nan 8.150 nan 0.000 0.443 126 A N -1.478 121.208 122.820 -0.223 0.000 1.877 126 A HA -0.102 4.217 4.320 -0.002 0.000 0.216 126 A C 2.120 179.513 177.584 -0.319 0.000 1.186 126 A CA 1.656 53.556 52.037 -0.227 0.000 0.620 126 A CB -0.934 17.945 19.000 -0.203 0.000 0.822 126 A HN 0.711 nan 8.150 nan 0.000 0.443 127 Y N -0.953 118.915 120.300 -0.719 0.000 2.069 127 Y HA -0.325 4.223 4.550 -0.002 0.000 0.278 127 Y C 2.147 177.657 175.900 -0.650 0.000 1.175 127 Y CA 2.328 59.894 58.100 -0.891 0.000 1.134 127 Y CB -0.526 37.144 38.460 -1.316 0.000 0.965 127 Y HN 0.465 nan 8.280 nan 0.000 0.498 128 W N -0.852 120.278 121.300 -0.284 0.000 2.436 128 W HA -0.083 4.575 4.660 -0.002 0.000 0.284 128 W C 3.030 179.390 176.519 -0.265 0.000 1.225 128 W CA 1.229 58.377 57.345 -0.329 0.000 1.271 128 W CB -0.688 28.486 29.460 -0.478 0.000 1.114 128 W HN 0.031 nan 8.180 nan 0.000 0.559 129 S N 0.514 116.198 115.700 -0.028 0.000 2.359 129 S HA -0.236 4.233 4.470 -0.002 0.000 0.224 129 S C 2.068 176.613 174.600 -0.090 0.000 1.035 129 S CA 1.834 60.017 58.200 -0.027 0.000 1.018 129 S CB -0.658 62.538 63.200 -0.006 0.000 0.876 129 S HN 0.173 nan 8.310 nan 0.000 0.448 130 A N 1.273 123.977 122.820 -0.193 0.000 1.940 130 A HA -0.157 4.162 4.320 -0.002 0.000 0.219 130 A C 2.188 179.605 177.584 -0.279 0.000 1.176 130 A CA 1.675 53.571 52.037 -0.236 0.000 0.631 130 A CB -0.675 18.139 19.000 -0.309 0.000 0.814 130 A HN 0.605 nan 8.150 nan 0.000 0.446 131 Q N -0.072 119.537 119.800 -0.318 0.000 2.119 131 Q HA -0.089 4.249 4.340 -0.002 0.000 0.201 131 Q C 2.403 178.346 176.000 -0.094 0.000 0.972 131 Q CA 1.595 57.279 55.803 -0.199 0.000 0.847 131 Q CB -0.713 27.970 28.738 -0.093 0.000 0.903 131 Q HN 0.647 nan 8.270 nan 0.000 0.433 132 S N 1.297 116.990 115.700 -0.013 0.000 2.370 132 S HA -0.151 4.318 4.470 -0.002 0.000 0.226 132 S C 2.034 176.577 174.600 -0.096 0.000 1.033 132 S CA 1.164 59.372 58.200 0.013 0.000 1.011 132 S CB -0.248 63.005 63.200 0.088 0.000 0.852 132 S HN 0.535 nan 8.310 nan 0.000 0.457 133 A N 1.201 123.951 122.820 -0.118 0.000 1.902 133 A HA -0.020 4.299 4.320 -0.002 0.000 0.217 133 A C 2.124 179.555 177.584 -0.255 0.000 1.181 133 A CA 1.182 53.139 52.037 -0.135 0.000 0.623 133 A CB -0.698 18.243 19.000 -0.099 0.000 0.818 133 A HN 0.452 nan 8.150 nan 0.000 0.443 134 L N -0.843 120.136 121.223 -0.408 0.000 2.083 134 L HA -0.183 4.156 4.340 -0.002 0.000 0.209 134 L C 3.090 179.416 176.870 -0.907 0.000 1.083 134 L CA 1.014 55.415 54.840 -0.731 0.000 0.752 134 L CB -0.459 40.972 42.059 -1.046 0.000 0.899 134 L HN 0.439 nan 8.230 nan 0.000 0.433 135 A N -0.093 122.289 122.820 -0.729 0.000 1.877 135 A HA -0.183 4.135 4.320 -0.002 0.000 0.216 135 A C 2.517 179.727 177.584 -0.623 0.000 1.186 135 A CA 1.766 53.435 52.037 -0.614 0.000 0.620 135 A CB -0.762 17.711 19.000 -0.877 0.000 0.822 135 A HN 0.398 nan 8.150 nan 0.000 0.443 136 A N -0.137 122.425 122.820 -0.430 0.000 1.902 136 A HA 0.167 4.486 4.320 -0.002 0.000 0.217 136 A C 2.522 180.073 177.584 -0.055 0.000 1.181 136 A CA 2.104 54.102 52.037 -0.065 0.000 0.623 136 A CB -1.089 17.950 19.000 0.065 0.000 0.818 136 A HN 1.094 nan 8.150 nan 0.000 0.443 137 A N 0.004 122.743 122.820 -0.136 0.000 1.892 137 A HA 0.053 4.371 4.320 -0.002 0.000 0.218 137 A C 2.526 180.074 177.584 -0.060 0.000 1.188 137 A CA 2.479 54.452 52.037 -0.107 0.000 0.631 137 A CB -1.105 17.798 19.000 -0.162 0.000 0.822 137 A HN 1.120 nan 8.150 nan 0.000 0.447 138 A N -0.401 122.360 122.820 -0.097 0.000 1.898 138 A HA 0.188 4.507 4.320 -0.002 0.000 0.216 138 A C 2.520 180.151 177.584 0.078 0.000 1.181 138 A CA 2.099 54.157 52.037 0.034 0.000 0.620 138 A CB -1.028 18.074 19.000 0.171 0.000 0.819 138 A HN 1.099 nan 8.150 nan 0.000 0.442 139 A N -0.525 122.338 122.820 0.073 0.000 1.877 139 A HA -0.015 4.304 4.320 -0.002 0.000 0.216 139 A C 2.235 179.886 177.584 0.112 0.000 1.186 139 A CA 1.850 53.965 52.037 0.129 0.000 0.620 139 A CB -0.958 18.175 19.000 0.221 0.000 0.822 139 A HN 0.393 nan 8.150 nan 0.000 0.443 140 V N 0.194 120.165 119.914 0.096 0.000 2.343 140 V HA -0.262 3.857 4.120 -0.002 0.000 0.247 140 V C 2.622 178.789 176.094 0.123 0.000 1.051 140 V CA 2.195 64.552 62.300 0.095 0.000 1.036 140 V CB -0.867 30.997 31.823 0.067 0.000 0.654 140 V HN 0.685 nan 8.190 nan 0.000 0.451 141 R N 0.415 120.993 120.500 0.130 0.000 2.113 141 R HA -0.233 4.106 4.340 -0.002 0.000 0.244 141 R C 1.377 177.749 176.300 0.121 0.000 1.142 141 R CA 2.296 58.500 56.100 0.173 0.000 0.953 141 R CB -0.315 30.070 30.300 0.142 0.000 0.860 141 R HN 0.477 nan 8.270 nan 0.000 0.438 142 D N -1.794 118.667 120.400 0.101 0.000 2.325 142 D HA 0.157 4.795 4.640 -0.002 0.000 0.225 142 D C 0.787 177.131 176.300 0.075 0.000 1.096 142 D CA 0.934 54.983 54.000 0.082 0.000 0.844 142 D CB 1.017 41.867 40.800 0.083 0.000 0.925 142 D HN 0.598 nan 8.370 nan 0.000 0.513 143 G N -0.019 108.831 108.800 0.082 0.000 2.336 143 G HA2 -0.123 3.836 3.960 -0.002 0.000 0.194 143 G HA3 -0.123 3.836 3.960 -0.002 0.000 0.194 143 G C 0.559 175.503 174.900 0.073 0.000 0.999 143 G CA -0.120 45.023 45.100 0.071 0.000 0.669 143 G HN 0.508 nan 8.290 nan 0.000 0.482 144 A N 1.508 124.377 122.820 0.082 0.000 2.488 144 A HA 0.617 4.936 4.320 -0.002 0.000 0.249 144 A C -0.074 177.563 177.584 0.087 0.000 1.083 144 A CA -0.022 52.062 52.037 0.079 0.000 0.768 144 A CB 0.513 19.566 19.000 0.089 0.000 1.017 144 A HN 0.141 nan 8.150 nan 0.000 0.496 145 P HA 0.112 nan 4.420 nan 0.000 0.225 145 P C 0.249 177.636 177.300 0.146 0.000 1.156 145 P CA 1.706 64.866 63.100 0.099 0.000 0.787 145 P CB 0.201 31.947 31.700 0.077 0.000 0.802 146 A N -1.253 121.655 122.820 0.148 0.000 2.604 146 A HA 0.730 5.049 4.320 -0.002 0.000 0.295 146 A C -1.684 175.962 177.584 0.102 0.000 1.067 146 A CA -0.149 51.990 52.037 0.171 0.000 0.683 146 A CB 1.406 20.596 19.000 0.317 0.000 1.281 146 A HN 0.153 nan 8.150 nan 0.000 0.407 147 A N 0.082 122.968 122.820 0.110 0.000 2.594 147 A HA 0.701 5.020 4.320 -0.002 0.000 0.295 147 A C -2.030 175.673 177.584 0.198 0.000 1.071 147 A CA -0.413 51.701 52.037 0.128 0.000 0.685 147 A CB 1.246 20.365 19.000 0.198 0.000 1.285 147 A HN 1.889 nan 8.150 nan 0.000 0.405 148 Y N 1.632 121.958 120.300 0.042 0.000 2.328 148 Y HA 0.628 5.176 4.550 -0.002 0.000 0.333 148 Y C -0.010 175.973 175.900 0.139 0.000 0.958 148 Y CA -1.391 56.758 58.100 0.082 0.000 1.167 148 Y CB 1.352 39.824 38.460 0.020 0.000 1.151 148 Y HN 0.969 nan 8.280 nan 0.000 0.470 149 A N 7.776 130.619 122.820 0.038 0.000 2.391 149 A HA 0.337 4.656 4.320 -0.002 0.000 0.316 149 A C -0.523 176.869 177.584 -0.320 0.000 1.381 149 A CA -0.624 51.373 52.037 -0.067 0.000 0.998 149 A CB -0.419 18.582 19.000 0.002 0.000 1.147 149 A HN 0.921 nan 8.150 nan 0.000 0.545 150 L N 4.059 125.004 121.223 -0.463 0.000 2.376 150 L HA 0.130 4.469 4.340 -0.002 0.000 0.250 150 L C -0.390 176.467 176.870 -0.022 0.000 1.335 150 L CA -0.390 54.183 54.840 -0.445 0.000 1.214 150 L CB -0.777 41.030 42.059 -0.419 0.000 1.395 150 L HN 0.691 nan 8.230 nan 0.000 0.424 151 C N 3.093 122.384 119.300 -0.014 0.000 2.601 151 C HA 0.513 4.972 4.460 -0.002 0.000 0.409 151 C C 0.555 175.608 174.990 0.105 0.000 1.293 151 C CA -0.574 58.479 59.018 0.058 0.000 2.101 151 C CB 0.496 28.254 27.740 0.029 0.000 2.639 151 C HN 0.674 nan 8.230 nan 0.000 0.592 152 R N 3.499 124.082 120.500 0.139 0.000 3.262 152 R HA 0.220 4.558 4.340 -0.002 0.000 0.270 152 R C -3.166 173.227 176.300 0.155 0.000 1.147 152 R CA -0.728 55.475 56.100 0.171 0.000 1.189 152 R CB 1.752 32.180 30.300 0.214 0.000 1.271 152 R HN 0.470 nan 8.270 nan 0.000 0.447 153 P HA 0.220 nan 4.420 nan 0.000 0.272 153 P C -2.515 174.898 177.300 0.190 0.000 1.230 153 P CA -1.013 62.209 63.100 0.204 0.000 0.788 153 P CB 0.226 32.044 31.700 0.197 0.000 0.949 154 P HA 0.100 nan 4.420 nan 0.000 0.275 154 P C 0.600 178.000 177.300 0.167 0.000 1.270 154 P CA 0.221 63.422 63.100 0.169 0.000 0.791 154 P CB 0.259 32.083 31.700 0.207 0.000 1.089 155 G N -1.667 107.205 108.800 0.120 0.000 2.649 155 G HA2 -0.030 3.929 3.960 -0.002 0.000 0.199 155 G HA3 -0.030 3.929 3.960 -0.002 0.000 0.199 155 G C 1.082 176.060 174.900 0.130 0.000 1.085 155 G CA 0.306 45.480 45.100 0.123 0.000 0.804 155 G HN 0.731 nan 8.290 nan 0.000 0.671 156 H N -1.406 117.585 119.070 -0.131 0.000 2.521 156 H HA 0.138 4.693 4.556 -0.002 0.000 0.286 156 H C 1.605 176.749 175.328 -0.308 0.000 1.034 156 H CA 0.802 56.712 56.048 -0.230 0.000 1.278 156 H CB -0.100 29.517 29.762 -0.242 0.000 1.386 156 H HN 0.314 nan 8.280 nan 0.000 0.567 157 H N 0.789 119.821 119.070 -0.062 0.000 2.539 157 H HA 0.373 4.927 4.556 -0.002 0.000 0.269 157 H C 0.671 175.946 175.328 -0.089 0.000 0.980 157 H CA 0.360 56.313 56.048 -0.158 0.000 1.152 157 H CB 0.135 29.836 29.762 -0.102 0.000 1.407 157 H HN 0.473 nan 8.280 nan 0.000 0.564 158 A N 2.203 125.062 122.820 0.065 0.000 2.451 158 A HA 0.242 4.560 4.320 -0.002 0.000 0.266 158 A C 0.667 178.283 177.584 0.054 0.000 1.119 158 A CA -0.231 51.858 52.037 0.087 0.000 0.786 158 A CB 0.193 19.312 19.000 0.199 0.000 1.061 158 A HN 0.275 nan 8.150 nan 0.000 0.503 159 R N 1.765 122.240 120.500 -0.041 0.000 2.580 159 R HA 0.285 4.624 4.340 -0.002 0.000 0.267 159 R C 1.285 177.533 176.300 -0.087 0.000 1.125 159 R CA -0.655 55.380 56.100 -0.109 0.000 1.188 159 R CB 0.411 30.620 30.300 -0.152 0.000 1.155 159 R HN 0.474 nan 8.270 nan 0.000 0.586 160 V N 0.423 120.245 119.914 -0.154 0.000 2.317 160 V HA -0.270 3.849 4.120 -0.002 0.000 0.251 160 V C 1.097 177.206 176.094 0.025 0.000 1.065 160 V CA 2.314 64.541 62.300 -0.121 0.000 1.049 160 V CB -0.464 31.284 31.823 -0.125 0.000 0.651 160 V HN 0.806 nan 8.190 nan 0.000 0.450 161 D N -1.442 118.871 120.400 -0.145 0.000 2.563 161 D HA 0.498 5.136 4.640 -0.002 0.000 0.237 161 D C -0.161 175.826 176.300 -0.522 0.000 1.282 161 D CA 0.733 54.629 54.000 -0.172 0.000 0.816 161 D CB 0.646 41.435 40.800 -0.019 0.000 1.066 161 D HN 0.463 nan 8.370 nan 0.000 0.501 162 A N -0.057 122.250 122.820 -0.856 0.000 2.555 162 A HA 0.719 5.038 4.320 -0.002 0.000 0.297 162 A C -0.567 176.760 177.584 -0.428 0.000 1.060 162 A CA -0.333 51.340 52.037 -0.607 0.000 0.710 162 A CB 0.979 19.825 19.000 -0.256 0.000 1.282 162 A HN 0.172 nan 8.150 nan 0.000 0.399 163 A N 0.511 123.272 122.820 -0.099 0.000 2.346 163 A HA 0.871 5.190 4.320 -0.002 0.000 0.252 163 A C 0.691 178.235 177.584 -0.068 0.000 1.089 163 A CA 0.382 52.434 52.037 0.026 0.000 0.797 163 A CB 0.503 19.602 19.000 0.164 0.000 1.047 163 A HN 2.637 nan 8.150 nan 0.000 0.494 164 G N -2.039 106.689 108.800 -0.121 0.000 2.519 164 G HA2 0.563 4.522 3.960 -0.002 0.000 0.292 164 G HA3 0.563 4.522 3.960 -0.002 0.000 0.292 164 G C 0.292 175.095 174.900 -0.161 0.000 1.507 164 G CA 0.358 45.395 45.100 -0.105 0.000 0.806 164 G HN 2.254 nan 8.290 nan 0.000 0.523 165 G N 0.043 108.623 108.800 -0.367 0.000 2.386 165 G HA2 0.066 4.025 3.960 -0.002 0.000 0.295 165 G HA3 0.066 4.025 3.960 -0.002 0.000 0.295 165 G C 0.778 175.364 174.900 -0.522 0.000 0.979 165 G CA 0.984 45.554 45.100 -0.883 0.000 1.193 165 G HN 2.094 nan 8.290 nan 0.000 0.508 166 F N -4.135 115.772 119.950 -0.071 0.000 2.825 166 F HA -0.263 4.263 4.527 -0.002 0.000 0.358 166 F C 1.342 177.141 175.800 -0.001 0.000 0.639 166 F CA -0.149 57.904 58.000 0.089 0.000 1.153 166 F CB -2.253 36.851 39.000 0.173 0.000 1.610 166 F HN 0.608 nan 8.300 nan 0.000 0.305 167 C N -0.297 118.953 119.300 -0.082 0.000 2.411 167 C HA 0.669 5.128 4.460 -0.002 0.000 0.330 167 C C 1.326 176.089 174.990 -0.378 0.000 1.224 167 C CA -0.336 58.653 59.018 -0.048 0.000 1.770 167 C CB 1.131 28.939 27.740 0.114 0.000 2.297 167 C HN 0.356 nan 8.230 nan 0.000 0.507 168 Y N 0.350 120.738 120.300 0.146 0.000 2.652 168 Y HA 0.468 5.017 4.550 -0.002 0.000 0.275 168 Y C 0.417 176.397 175.900 0.133 0.000 1.133 168 Y CA -0.068 58.133 58.100 0.169 0.000 1.246 168 Y CB 0.217 38.734 38.460 0.094 0.000 1.334 168 Y HN 0.377 nan 8.280 nan 0.000 0.493 169 L N 0.952 122.284 121.223 0.181 0.000 2.386 169 L HA 0.371 4.710 4.340 -0.002 0.000 0.271 169 L C -0.532 176.459 176.870 0.202 0.000 0.993 169 L CA -0.813 54.057 54.840 0.050 0.000 0.819 169 L CB 1.602 43.635 42.059 -0.042 0.000 1.294 169 L HN 0.048 nan 8.230 nan 0.000 0.414 170 N N 2.751 121.731 118.700 0.466 0.000 2.895 170 N HA 0.014 4.752 4.740 -0.002 0.000 0.277 170 N C 0.661 176.256 175.510 0.140 0.000 1.185 170 N CA 0.032 53.229 53.050 0.246 0.000 1.106 170 N CB 0.281 38.853 38.487 0.141 0.000 1.422 170 N HN 0.579 nan 8.380 nan 0.000 0.521 171 N N 1.941 120.694 118.700 0.088 0.000 2.049 171 N HA -0.249 4.490 4.740 -0.002 0.000 0.198 171 N C 1.504 177.029 175.510 0.025 0.000 1.030 171 N CA 1.802 54.869 53.050 0.029 0.000 0.870 171 N CB -0.372 38.123 38.487 0.013 0.000 1.045 171 N HN 0.552 nan 8.380 nan 0.000 0.434 172 A N 1.071 123.916 122.820 0.041 0.000 1.877 172 A HA 0.020 4.338 4.320 -0.002 0.000 0.216 172 A C 2.451 180.087 177.584 0.086 0.000 1.186 172 A CA 2.247 54.313 52.037 0.048 0.000 0.620 172 A CB -0.940 18.093 19.000 0.055 0.000 0.822 172 A HN 0.377 nan 8.150 nan 0.000 0.443 173 A N -0.225 122.671 122.820 0.127 0.000 1.933 173 A HA -0.088 4.231 4.320 -0.002 0.000 0.218 173 A C 2.120 179.811 177.584 0.178 0.000 1.175 173 A CA 1.560 53.746 52.037 0.247 0.000 0.628 173 A CB -0.607 18.443 19.000 0.084 0.000 0.814 173 A HN 0.513 nan 8.150 nan 0.000 0.444 174 I N -0.363 120.251 120.570 0.072 0.000 2.202 174 I HA -0.263 3.905 4.170 -0.002 0.000 0.242 174 I C 2.988 179.107 176.117 0.003 0.000 1.091 174 I CA 1.004 62.322 61.300 0.030 0.000 1.368 174 I CB -0.353 37.649 38.000 0.002 0.000 1.058 174 I HN 0.353 nan 8.210 nan 0.000 0.410 175 A N 0.836 123.645 122.820 -0.018 0.000 1.883 175 A HA -0.218 4.101 4.320 -0.002 0.000 0.217 175 A C 2.561 180.134 177.584 -0.019 0.000 1.186 175 A CA 2.047 54.056 52.037 -0.048 0.000 0.624 175 A CB -0.988 17.981 19.000 -0.052 0.000 0.822 175 A HN 0.433 nan 8.150 nan 0.000 0.444 176 A N -0.974 121.854 122.820 0.014 0.000 1.883 176 A HA -0.258 4.060 4.320 -0.002 0.000 0.217 176 A C 2.180 179.777 177.584 0.021 0.000 1.186 176 A CA 2.345 54.366 52.037 -0.027 0.000 0.624 176 A CB -0.612 18.308 19.000 -0.133 0.000 0.822 176 A HN 0.556 nan 8.150 nan 0.000 0.444 177 Q N -0.253 119.626 119.800 0.131 0.000 2.124 177 Q HA 0.001 4.340 4.340 -0.002 0.000 0.202 177 Q C 1.998 178.040 176.000 0.070 0.000 0.977 177 Q CA 2.104 57.993 55.803 0.144 0.000 0.850 177 Q CB -0.630 28.215 28.738 0.178 0.000 0.901 177 Q HN 0.561 nan 8.270 nan 0.000 0.429 178 A N 0.001 122.838 122.820 0.028 0.000 1.930 178 A HA -0.104 4.215 4.320 -0.002 0.000 0.217 178 A C 2.078 179.682 177.584 0.034 0.000 1.175 178 A CA 1.282 53.323 52.037 0.008 0.000 0.627 178 A CB -0.705 18.258 19.000 -0.062 0.000 0.815 178 A HN 0.452 nan 8.150 nan 0.000 0.443 179 L N -0.923 120.314 121.223 0.023 0.000 2.131 179 L HA -0.140 4.199 4.340 -0.002 0.000 0.210 179 L C 2.583 179.551 176.870 0.163 0.000 1.092 179 L CA 0.722 55.597 54.840 0.058 0.000 0.759 179 L CB -0.372 41.637 42.059 -0.084 0.000 0.903 179 L HN 0.256 nan 8.230 nan 0.000 0.435 180 R N 0.076 120.636 120.500 0.101 0.000 2.241 180 R HA -0.076 4.263 4.340 -0.002 0.000 0.224 180 R C 2.201 178.561 176.300 0.101 0.000 1.101 180 R CA 1.038 57.203 56.100 0.109 0.000 0.995 180 R CB -0.609 29.739 30.300 0.080 0.000 0.870 180 R HN 0.363 nan 8.270 nan 0.000 0.463 181 A N 1.147 124.024 122.820 0.095 0.000 1.940 181 A HA -0.145 4.174 4.320 -0.002 0.000 0.219 181 A C 1.724 179.337 177.584 0.049 0.000 1.176 181 A CA 1.257 53.334 52.037 0.067 0.000 0.631 181 A CB -0.014 19.023 19.000 0.063 0.000 0.814 181 A HN 0.130 nan 8.150 nan 0.000 0.446 182 R N -0.986 119.553 120.500 0.066 0.000 2.476 182 R HA 0.195 4.534 4.340 -0.002 0.000 0.276 182 R C -0.829 175.306 176.300 -0.275 0.000 0.941 182 R CA 0.033 56.081 56.100 -0.086 0.000 1.088 182 R CB -0.123 30.093 30.300 -0.140 0.000 1.216 182 R HN 0.632 nan 8.270 nan 0.000 0.533 183 H N -0.557 118.522 119.070 0.015 0.000 2.727 183 H HA 0.402 4.956 4.556 -0.002 0.000 0.330 183 H C 0.708 176.040 175.328 0.006 0.000 0.986 183 H CA -0.017 56.038 56.048 0.012 0.000 1.251 183 H CB 2.023 31.797 29.762 0.020 0.000 1.493 183 H HN -0.007 nan 8.280 nan 0.000 0.515 184 A N 3.751 126.616 122.820 0.075 0.000 1.948 184 A HA -0.111 4.208 4.320 -0.002 0.000 0.220 184 A C 0.802 178.408 177.584 0.037 0.000 1.177 184 A CA 1.358 53.413 52.037 0.030 0.000 0.636 184 A CB -0.002 18.989 19.000 -0.014 0.000 0.815 184 A HN 0.660 nan 8.150 nan 0.000 0.449 185 R N -1.519 119.014 120.500 0.055 0.000 2.515 185 R HA 0.547 4.886 4.340 -0.002 0.000 0.291 185 R C -1.928 174.478 176.300 0.176 0.000 1.046 185 R CA -0.398 55.744 56.100 0.070 0.000 0.914 185 R CB 2.492 32.662 30.300 -0.217 0.000 1.191 185 R HN 0.059 nan 8.270 nan 0.000 0.435 186 V N 1.898 121.948 119.914 0.227 0.000 2.604 186 V HA 0.734 4.853 4.120 -0.002 0.000 0.305 186 V C -0.363 175.814 176.094 0.138 0.000 1.043 186 V CA -0.809 61.565 62.300 0.124 0.000 0.888 186 V CB 1.887 33.697 31.823 -0.023 0.000 0.995 186 V HN 0.893 nan 8.190 nan 0.000 0.429 187 A N 4.067 126.944 122.820 0.094 0.000 2.337 187 A HA 0.870 5.189 4.320 -0.002 0.000 0.329 187 A C -0.876 176.684 177.584 -0.040 0.000 1.146 187 A CA -0.558 51.457 52.037 -0.036 0.000 0.800 187 A CB 1.590 20.605 19.000 0.025 0.000 1.220 187 A HN 0.674 nan 8.150 nan 0.000 0.472 188 V N 3.030 122.918 119.914 -0.042 0.000 2.384 188 V HA 0.436 4.555 4.120 -0.002 0.000 0.287 188 V C -0.671 175.462 176.094 0.065 0.000 1.020 188 V CA -0.398 61.932 62.300 0.050 0.000 0.850 188 V CB 1.089 32.992 31.823 0.133 0.000 0.987 188 V HN 0.786 nan 8.190 nan 0.000 0.436 189 L N 4.562 125.809 121.223 0.041 0.000 2.305 189 L HA 0.714 5.053 4.340 -0.002 0.000 0.284 189 L C -0.729 176.163 176.870 0.037 0.000 1.013 189 L CA 0.161 54.999 54.840 -0.003 0.000 0.819 189 L CB 1.590 43.648 42.059 -0.002 0.000 1.227 189 L HN 0.655 nan 8.230 nan 0.000 0.417 190 D N 2.531 122.952 120.400 0.034 0.000 2.453 190 D HA 0.285 4.924 4.640 -0.002 0.000 0.238 190 D C 0.420 176.776 176.300 0.094 0.000 1.088 190 D CA -0.014 54.050 54.000 0.107 0.000 0.854 190 D CB 1.582 42.553 40.800 0.284 0.000 1.076 190 D HN 0.692 nan 8.370 nan 0.000 0.533 191 T N 0.047 114.643 114.554 0.069 0.000 3.069 191 T HA 0.084 4.433 4.350 -0.002 0.000 0.252 191 T C 0.712 175.502 174.700 0.151 0.000 1.053 191 T CA -0.594 61.579 62.100 0.122 0.000 0.964 191 T CB 0.122 69.068 68.868 0.131 0.000 1.005 191 T HN 0.306 nan 8.240 nan 0.000 0.532 192 D N 1.167 121.631 120.400 0.106 0.000 2.443 192 D HA -0.040 4.599 4.640 -0.002 0.000 0.234 192 D C 1.177 177.642 176.300 0.276 0.000 1.172 192 D CA -0.076 54.011 54.000 0.145 0.000 0.878 192 D CB 0.907 41.752 40.800 0.074 0.000 1.204 192 D HN 0.070 nan 8.370 nan 0.000 0.453 193 M N 2.774 122.533 119.600 0.265 0.000 2.202 193 M HA -0.169 4.310 4.480 -0.002 0.000 0.262 193 M C 0.012 176.452 176.300 0.234 0.000 1.063 193 M CA 1.649 57.068 55.300 0.198 0.000 1.097 193 M CB -0.183 32.477 32.600 0.101 0.000 1.382 193 M HN 0.361 nan 8.290 nan 0.000 0.413 194 H N -1.221 118.135 119.070 0.477 0.000 2.533 194 H HA 0.275 4.829 4.556 -0.002 0.000 0.343 194 H C -0.527 174.985 175.328 0.307 0.000 1.160 194 H CA -0.761 55.531 56.048 0.405 0.000 1.218 194 H CB 0.379 30.366 29.762 0.376 0.000 1.566 194 H HN 0.138 nan 8.280 nan 0.000 0.522 195 H N 1.514 120.588 119.070 0.007 0.000 2.886 195 H HA 0.047 4.602 4.556 -0.002 0.000 0.329 195 H C 0.312 175.573 175.328 -0.112 0.000 1.044 195 H CA -0.163 55.689 56.048 -0.327 0.000 1.456 195 H CB 0.520 29.758 29.762 -0.873 0.000 1.464 195 H HN 0.955 nan 8.280 nan 0.000 0.573 196 G N 5.643 114.168 108.800 -0.458 0.000 3.101 196 G HA2 -0.083 3.876 3.960 -0.002 0.000 0.272 196 G HA3 -0.083 3.876 3.960 -0.002 0.000 0.272 196 G C 1.215 175.701 174.900 -0.689 0.000 0.801 196 G CA -0.437 44.325 45.100 -0.563 0.000 1.978 196 G HN 0.810 nan 8.290 nan 0.000 0.591 197 Q N 1.162 120.577 119.800 -0.643 0.000 2.234 197 Q HA -0.085 4.254 4.340 -0.002 0.000 0.206 197 Q C 1.943 177.770 176.000 -0.288 0.000 0.980 197 Q CA 1.743 57.294 55.803 -0.420 0.000 0.869 197 Q CB -0.586 28.046 28.738 -0.177 0.000 0.912 197 Q HN 0.384 nan 8.270 nan 0.000 0.436 198 G N 1.697 110.339 108.800 -0.263 0.000 2.402 198 G HA2 -0.128 3.831 3.960 -0.002 0.000 0.216 198 G HA3 -0.128 3.831 3.960 -0.002 0.000 0.216 198 G C 1.611 176.348 174.900 -0.272 0.000 1.162 198 G CA 0.860 45.833 45.100 -0.211 0.000 0.777 198 G HN 0.350 nan 8.290 nan 0.000 0.539 199 I N 0.337 120.696 120.570 -0.352 0.000 2.226 199 I HA -0.210 3.959 4.170 -0.002 0.000 0.245 199 I C 2.818 178.649 176.117 -0.478 0.000 1.100 199 I CA 1.501 62.553 61.300 -0.413 0.000 1.374 199 I CB -0.351 37.288 38.000 -0.601 0.000 1.057 199 I HN 0.268 nan 8.210 nan 0.000 0.413 200 Q N 1.372 120.807 119.800 -0.609 0.000 2.014 200 Q HA -0.320 4.019 4.340 -0.002 0.000 0.207 200 Q C 2.179 178.197 176.000 0.029 0.000 0.993 200 Q CA 2.368 58.101 55.803 -0.116 0.000 0.850 200 Q CB -0.192 28.643 28.738 0.161 0.000 0.916 200 Q HN 0.486 nan 8.270 nan 0.000 0.417 201 E N 0.027 120.156 120.200 -0.117 0.000 2.033 201 E HA -0.241 4.108 4.350 -0.002 0.000 0.199 201 E C 2.061 178.582 176.600 -0.131 0.000 1.011 201 E CA 1.769 58.089 56.400 -0.134 0.000 0.815 201 E CB -0.286 29.305 29.700 -0.181 0.000 0.755 201 E HN 0.535 nan 8.360 nan 0.000 0.451 202 I N -0.236 120.161 120.570 -0.287 0.000 2.194 202 I HA -0.273 3.896 4.170 -0.002 0.000 0.246 202 I C 1.435 177.249 176.117 -0.506 0.000 1.093 202 I CA 1.238 62.229 61.300 -0.515 0.000 1.355 202 I CB -0.152 37.344 38.000 -0.841 0.000 1.046 202 I HN 0.132 nan 8.210 nan 0.000 0.413 203 F N -1.644 118.300 119.950 -0.010 0.000 2.641 203 F HA 0.106 4.631 4.527 -0.002 0.000 0.302 203 F C 1.630 177.486 175.800 0.093 0.000 1.098 203 F CA -0.413 57.602 58.000 0.026 0.000 1.318 203 F CB -0.694 38.309 39.000 0.005 0.000 1.035 203 F HN -0.042 nan 8.300 nan 0.000 0.551 204 Y N 1.230 121.584 120.300 0.089 0.000 2.224 204 Y HA -0.113 4.436 4.550 -0.002 0.000 0.289 204 Y C 2.205 178.168 175.900 0.104 0.000 1.146 204 Y CA 1.360 59.521 58.100 0.101 0.000 1.182 204 Y CB -0.136 38.357 38.460 0.055 0.000 0.983 204 Y HN 0.043 nan 8.280 nan 0.000 0.524 205 A N -0.279 122.614 122.820 0.122 0.000 2.307 205 A HA 0.248 4.567 4.320 -0.002 0.000 0.218 205 A C 0.758 178.357 177.584 0.025 0.000 1.228 205 A CA -0.267 51.797 52.037 0.046 0.000 0.857 205 A CB -0.185 18.859 19.000 0.074 0.000 0.897 205 A HN 0.254 nan 8.150 nan 0.000 0.495 206 R N -0.450 120.082 120.500 0.053 0.000 2.664 206 R HA 0.499 4.838 4.340 -0.002 0.000 0.286 206 R C 0.685 176.942 176.300 -0.071 0.000 0.967 206 R CA -0.555 55.561 56.100 0.027 0.000 0.933 206 R CB 1.095 31.473 30.300 0.131 0.000 1.146 206 R HN 0.447 nan 8.270 nan 0.000 0.468 207 R N 0.331 120.697 120.500 -0.223 0.000 2.476 207 R HA 0.056 4.395 4.340 -0.002 0.000 0.276 207 R C -0.025 176.146 176.300 -0.216 0.000 0.941 207 R CA 0.110 55.862 56.100 -0.580 0.000 1.088 207 R CB 0.291 29.861 30.300 -1.216 0.000 1.216 207 R HN 0.583 nan 8.270 nan 0.000 0.533 208 D N 0.798 121.169 120.400 -0.048 0.000 2.323 208 D HA -0.025 4.614 4.640 -0.002 0.000 0.209 208 D C 0.247 176.623 176.300 0.127 0.000 0.973 208 D CA 0.260 54.300 54.000 0.067 0.000 0.874 208 D CB 0.290 41.113 40.800 0.038 0.000 0.930 208 D HN 0.059 nan 8.370 nan 0.000 0.521 209 V N 1.908 121.822 119.914 0.000 0.000 2.349 209 V HA 0.202 4.321 4.120 -0.002 0.000 0.284 209 V C -0.406 175.560 176.094 -0.214 0.000 1.014 209 V CA -1.077 61.108 62.300 -0.193 0.000 0.826 209 V CB 1.563 32.979 31.823 -0.679 0.000 1.009 209 V HN 0.056 nan 8.190 nan 0.000 0.431 210 L N 5.708 126.695 121.223 -0.394 0.000 2.410 210 L HA 0.388 4.727 4.340 -0.002 0.000 0.273 210 L C -0.869 175.895 176.870 -0.176 0.000 1.152 210 L CA 0.321 54.866 54.840 -0.492 0.000 0.855 210 L CB 0.424 41.732 42.059 -1.252 0.000 1.129 210 L HN 0.624 nan 8.230 nan 0.000 0.463 211 Y N 5.174 125.382 120.300 -0.153 0.000 2.328 211 Y HA 0.628 5.176 4.550 -0.002 0.000 0.337 211 Y C -1.091 174.798 175.900 -0.019 0.000 0.966 211 Y CA -1.034 57.038 58.100 -0.046 0.000 1.136 211 Y CB 1.374 39.882 38.460 0.079 0.000 1.170 211 Y HN 0.357 nan 8.280 nan 0.000 0.470 212 V N 5.242 124.853 119.914 -0.504 0.000 2.444 212 V HA 0.506 4.625 4.120 -0.002 0.000 0.294 212 V C -0.590 175.152 176.094 -0.587 0.000 1.022 212 V CA -0.705 61.315 62.300 -0.465 0.000 0.850 212 V CB 1.589 33.266 31.823 -0.243 0.000 0.992 212 V HN 0.746 nan 8.190 nan 0.000 0.426 213 S N 5.439 120.866 115.700 -0.454 0.000 2.532 213 S HA 0.754 5.223 4.470 -0.002 0.000 0.299 213 S C -0.858 173.743 174.600 0.002 0.000 1.105 213 S CA -0.506 57.609 58.200 -0.142 0.000 1.018 213 S CB 0.872 64.140 63.200 0.114 0.000 1.021 213 S HN 0.555 nan 8.310 nan 0.000 0.483 214 I N 7.038 127.623 120.570 0.024 0.000 2.354 214 I HA 0.548 4.717 4.170 -0.002 0.000 0.292 214 I C 0.046 176.226 176.117 0.105 0.000 0.989 214 I CA -0.523 60.729 61.300 -0.080 0.000 1.188 214 I CB 1.053 38.982 38.000 -0.119 0.000 1.342 214 I HN 0.769 nan 8.210 nan 0.000 0.457 215 H N 3.106 122.235 119.070 0.099 0.000 2.950 215 H HA 0.363 4.917 4.556 -0.002 0.000 0.307 215 H C -0.672 174.721 175.328 0.109 0.000 1.403 215 H CA -1.080 55.061 56.048 0.155 0.000 1.145 215 H CB 0.947 30.847 29.762 0.229 0.000 1.844 215 H HN 0.606 nan 8.280 nan 0.000 0.515 216 G N 0.260 109.252 108.800 0.321 0.000 2.442 216 G HA2 0.159 4.118 3.960 -0.002 0.000 0.249 216 G HA3 0.159 4.118 3.960 -0.002 0.000 0.249 216 G C -0.218 174.846 174.900 0.274 0.000 1.263 216 G CA 0.115 45.291 45.100 0.125 0.000 0.846 216 G HN 0.690 nan 8.290 nan 0.000 0.555 217 D N 2.200 122.632 120.400 0.053 0.000 2.581 217 D HA 0.019 4.658 4.640 -0.002 0.000 0.238 217 D C -1.300 175.110 176.300 0.184 0.000 1.145 217 D CA -1.064 52.934 54.000 -0.004 0.000 0.866 217 D CB 1.194 41.848 40.800 -0.244 0.000 1.151 217 D HN 0.052 nan 8.370 nan 0.000 0.500 218 P HA -0.002 nan 4.420 nan 0.000 0.237 218 P C -0.185 177.218 177.300 0.173 0.000 1.178 218 P CA 0.215 63.309 63.100 -0.011 0.000 0.766 218 P CB -0.014 31.362 31.700 -0.540 0.000 0.876 219 T N 3.006 117.736 114.554 0.294 0.000 2.666 219 T HA -0.067 4.281 4.350 -0.002 0.000 0.265 219 T C 0.719 175.631 174.700 0.353 0.000 1.009 219 T CA 0.357 62.667 62.100 0.350 0.000 1.238 219 T CB -1.070 67.954 68.868 0.260 0.000 0.969 219 T HN 0.226 nan 8.240 nan 0.000 0.515 220 N N 0.888 119.746 118.700 0.262 0.000 2.708 220 N HA -0.189 4.550 4.740 -0.002 0.000 0.249 220 N C -0.715 174.967 175.510 0.286 0.000 1.097 220 N CA 0.943 54.124 53.050 0.218 0.000 0.710 220 N CB -1.158 37.441 38.487 0.186 0.000 1.032 220 N HN 0.665 nan 8.380 nan 0.000 0.551 221 F N 0.340 120.351 119.950 0.102 0.000 2.588 221 F HA 0.356 4.881 4.527 -0.003 0.000 0.314 221 F C -0.470 175.390 175.800 0.101 0.000 1.134 221 F CA -1.426 56.631 58.000 0.094 0.000 0.961 221 F CB 0.760 39.850 39.000 0.149 0.000 1.239 221 F HN 0.042 nan 8.300 nan 0.000 0.448 222 Y N 8.377 128.258 120.300 -0.699 0.000 2.717 222 Y HA 0.195 4.744 4.550 -0.002 0.000 0.330 222 Y C -1.535 174.105 175.900 -0.433 0.000 1.217 222 Y CA -0.701 57.076 58.100 -0.538 0.000 1.506 222 Y CB 0.904 38.998 38.460 -0.611 0.000 1.268 222 Y HN 0.417 nan 8.280 nan 0.000 0.561 223 P HA 0.109 nan 4.420 nan 0.000 0.257 223 P C 0.548 177.434 177.300 -0.691 0.000 1.281 223 P CA 1.368 63.638 63.100 -1.383 0.000 0.826 223 P CB 0.265 31.372 31.700 -0.990 0.000 1.237 224 A N -0.107 122.503 122.820 -0.350 0.000 2.079 224 A HA -0.290 4.029 4.320 -0.002 0.000 0.230 224 A C 1.514 179.099 177.584 0.002 0.000 0.537 224 A CA 2.208 54.172 52.037 -0.123 0.000 1.134 224 A CB -2.638 16.283 19.000 -0.131 0.000 1.423 224 A HN 0.277 nan 8.150 nan 0.000 0.706 225 V N -4.261 115.612 119.914 -0.067 0.000 3.578 225 V HA 0.785 4.904 4.120 -0.002 0.000 0.290 225 V C 0.676 176.829 176.094 0.099 0.000 1.376 225 V CA 1.093 63.416 62.300 0.037 0.000 1.083 225 V CB -0.309 31.483 31.823 -0.051 0.000 0.911 225 V HN 2.429 nan 8.190 nan 0.000 0.433 226 A N -1.014 121.806 122.820 -0.000 0.000 2.602 226 A HA 0.772 5.090 4.320 -0.002 0.000 0.290 226 A C 0.638 177.989 177.584 -0.388 0.000 1.114 226 A CA -0.009 52.004 52.037 -0.040 0.000 0.683 226 A CB 0.888 19.891 19.000 0.006 0.000 1.281 226 A HN 1.563 nan 8.150 nan 0.000 0.416 227 G N -1.377 107.006 108.800 -0.695 0.000 2.163 227 G HA2 -0.079 3.880 3.960 -0.002 0.000 0.213 227 G HA3 -0.079 3.880 3.960 -0.002 0.000 0.213 227 G C -0.188 174.402 174.900 -0.515 0.000 0.991 227 G CA 0.113 44.492 45.100 -1.201 0.000 0.653 227 G HN 0.892 nan 8.290 nan 0.000 0.518 228 F N 1.559 121.440 119.950 -0.115 0.000 2.371 228 F HA 0.432 4.959 4.527 -0.000 0.000 0.329 228 F C 1.655 177.450 175.800 -0.009 0.000 1.107 228 F CA -0.199 57.787 58.000 -0.024 0.000 1.137 228 F CB 0.833 39.817 39.000 -0.026 0.000 1.214 228 F HN 0.118 nan 8.300 nan 0.000 0.536 229 D N -0.574 119.926 120.400 0.166 0.000 2.351 229 D HA -0.201 4.438 4.640 -0.002 0.000 0.216 229 D C 1.089 177.441 176.300 0.086 0.000 0.968 229 D CA 1.064 55.114 54.000 0.084 0.000 0.899 229 D CB -0.667 40.153 40.800 0.033 0.000 0.907 229 D HN 0.557 nan 8.370 nan 0.000 0.514 230 D N 0.335 120.801 120.400 0.110 0.000 2.363 230 D HA -0.122 4.517 4.640 -0.002 0.000 0.226 230 D C -0.135 176.239 176.300 0.124 0.000 1.020 230 D CA 0.065 54.117 54.000 0.087 0.000 0.892 230 D CB -0.719 40.116 40.800 0.058 0.000 0.900 230 D HN 0.310 nan 8.370 nan 0.000 0.531 231 E N 0.621 120.922 120.200 0.168 0.000 1.893 231 E HA 0.277 4.626 4.350 -0.002 0.000 0.269 231 E C 0.380 177.140 176.600 0.267 0.000 1.129 231 E CA -0.206 56.355 56.400 0.268 0.000 0.904 231 E CB 0.720 30.570 29.700 0.250 0.000 1.077 231 E HN 0.167 nan 8.360 nan 0.000 0.407 232 R N 1.929 122.534 120.500 0.175 0.000 2.508 232 R HA 0.248 4.586 4.340 -0.002 0.000 0.300 232 R C 0.427 176.646 176.300 -0.135 0.000 0.970 232 R CA -0.065 56.058 56.100 0.037 0.000 1.102 232 R CB 1.190 31.498 30.300 0.013 0.000 1.246 232 R HN 0.590 nan 8.270 nan 0.000 0.539 233 G N 0.591 109.104 108.800 -0.478 0.000 2.541 233 G HA2 0.139 4.098 3.960 -0.002 0.000 0.686 233 G HA3 0.139 4.098 3.960 -0.002 0.000 0.686 233 G C -1.402 173.120 174.900 -0.630 0.000 1.286 233 G CA -0.565 43.870 45.100 -1.107 0.000 0.894 233 G HN 0.274 nan 8.290 nan 0.000 0.575 234 A N -0.589 121.949 122.820 -0.470 0.000 2.413 234 A HA 1.184 5.502 4.320 -0.002 0.000 0.307 234 A C 1.360 178.928 177.584 -0.027 0.000 1.087 234 A CA 1.310 53.302 52.037 -0.076 0.000 0.750 234 A CB 1.160 20.231 19.000 0.118 0.000 1.296 234 A HN 3.007 nan 8.150 nan 0.000 0.423 235 G N 0.066 108.875 108.800 0.014 0.000 2.582 235 G HA2 -0.007 3.952 3.960 -0.002 0.000 0.288 235 G HA3 -0.007 3.952 3.960 -0.002 0.000 0.288 235 G C 1.074 175.985 174.900 0.019 0.000 1.247 235 G CA 1.619 46.731 45.100 0.020 0.000 0.972 235 G HN 2.092 nan 8.290 nan 0.000 0.557 236 E N -0.210 119.996 120.200 0.011 0.000 2.267 236 E HA 0.073 4.421 4.350 -0.002 0.000 0.197 236 E C 2.934 179.530 176.600 -0.006 0.000 0.998 236 E CA 2.137 58.538 56.400 0.002 0.000 0.830 236 E CB -0.852 28.830 29.700 -0.031 0.000 0.751 236 E HN 2.018 nan 8.360 nan 0.000 0.491 237 G N -0.454 108.341 108.800 -0.009 0.000 2.848 237 G HA2 0.258 4.217 3.960 -0.002 0.000 0.208 237 G HA3 0.258 4.217 3.960 -0.002 0.000 0.208 237 G C 0.588 175.570 174.900 0.137 0.000 1.152 237 G CA -0.112 45.003 45.100 0.025 0.000 0.789 237 G HN 0.408 nan 8.290 nan 0.000 0.531 238 L N 1.286 122.566 121.223 0.095 0.000 2.562 238 L HA 0.438 4.777 4.340 -0.002 0.000 0.271 238 L C 1.446 178.383 176.870 0.112 0.000 1.167 238 L CA 1.240 56.111 54.840 0.052 0.000 0.917 238 L CB 0.289 42.370 42.059 0.037 0.000 1.187 238 L HN 0.372 nan 8.230 nan 0.000 0.482 239 G N 3.684 112.471 108.800 -0.021 0.000 2.213 239 G HA2 -0.333 3.626 3.960 -0.002 0.000 0.226 239 G HA3 -0.333 3.626 3.960 -0.002 0.000 0.226 239 G C 0.533 175.179 174.900 -0.423 0.000 0.992 239 G CA 0.357 45.331 45.100 -0.210 0.000 0.632 239 G HN 0.591 nan 8.290 nan 0.000 0.511 240 Y N 0.744 121.009 120.300 -0.060 0.000 2.524 240 Y HA 0.470 5.019 4.550 -0.002 0.000 0.266 240 Y C 1.002 176.861 175.900 -0.069 0.000 1.180 240 Y CA 0.070 58.122 58.100 -0.080 0.000 1.244 240 Y CB 0.586 39.014 38.460 -0.054 0.000 1.125 240 Y HN 0.269 nan 8.280 nan 0.000 0.524 241 N N 0.242 118.961 118.700 0.031 0.000 2.448 241 N HA 0.501 5.240 4.740 -0.002 0.000 0.279 241 N C -1.924 173.613 175.510 0.045 0.000 1.025 241 N CA -0.319 52.795 53.050 0.107 0.000 0.898 241 N CB 1.321 39.910 38.487 0.172 0.000 1.303 241 N HN -0.194 nan 8.380 nan 0.000 0.495 242 V N 3.408 123.318 119.914 -0.007 0.000 2.357 242 V HA 0.429 4.547 4.120 -0.002 0.000 0.281 242 V C -0.629 175.433 176.094 -0.052 0.000 1.015 242 V CA -1.013 61.256 62.300 -0.052 0.000 0.827 242 V CB 0.925 32.682 31.823 -0.110 0.000 1.018 242 V HN 0.660 nan 8.190 nan 0.000 0.432 243 N N 4.726 123.438 118.700 0.020 0.000 2.479 243 N HA 0.565 5.303 4.740 -0.002 0.000 0.285 243 N C -0.546 174.910 175.510 -0.090 0.000 1.075 243 N CA -0.227 52.848 53.050 0.041 0.000 0.967 243 N CB 2.298 40.847 38.487 0.105 0.000 1.137 243 N HN 0.551 nan 8.380 nan 0.000 0.472 244 L N 3.419 124.500 121.223 -0.237 0.000 2.637 244 L HA 0.323 4.662 4.340 -0.002 0.000 0.241 244 L C -2.221 174.373 176.870 -0.459 0.000 1.398 244 L CA -1.473 53.201 54.840 -0.276 0.000 0.895 244 L CB 1.340 43.264 42.059 -0.225 0.000 1.183 244 L HN 0.222 nan 8.230 nan 0.000 0.497 245 P HA 0.209 nan 4.420 nan 0.000 0.272 245 P C -0.760 176.415 177.300 -0.208 0.000 1.223 245 P CA -0.157 62.696 63.100 -0.412 0.000 0.784 245 P CB 1.282 32.870 31.700 -0.187 0.000 0.923 246 M N 1.876 121.390 119.600 -0.144 0.000 2.530 246 M HA 0.434 4.913 4.480 -0.002 0.000 0.307 246 M C -2.466 173.767 176.300 -0.111 0.000 1.161 246 M CA -2.583 52.658 55.300 -0.097 0.000 0.903 246 M CB 2.211 34.781 32.600 -0.051 0.000 1.711 246 M HN 0.104 nan 8.290 nan 0.000 0.451 247 P HA 0.017 nan 4.420 nan 0.000 0.268 247 P C -1.126 176.095 177.300 -0.131 0.000 1.208 247 P CA 0.167 63.169 63.100 -0.164 0.000 0.777 247 P CB 0.177 31.815 31.700 -0.103 0.000 0.875 248 H N 0.803 119.798 119.070 -0.126 0.000 3.001 248 H HA 0.248 4.802 4.556 -0.002 0.000 0.334 248 H C 1.466 176.719 175.328 -0.125 0.000 1.034 248 H CA 0.595 56.537 56.048 -0.177 0.000 1.420 248 H CB -0.188 29.472 29.762 -0.170 0.000 1.405 248 H HN 0.811 nan 8.280 nan 0.000 0.593 249 G N 2.803 111.599 108.800 -0.007 0.000 2.225 249 G HA2 -0.305 3.654 3.960 -0.002 0.000 0.264 249 G HA3 -0.305 3.654 3.960 -0.002 0.000 0.264 249 G C 0.082 174.960 174.900 -0.036 0.000 1.060 249 G CA 0.157 45.236 45.100 -0.034 0.000 0.833 249 G HN 0.564 nan 8.290 nan 0.000 0.498 250 S N -0.105 115.570 115.700 -0.041 0.000 2.592 250 S HA 0.641 5.110 4.470 -0.002 0.000 0.271 250 S C 1.110 175.692 174.600 -0.029 0.000 1.326 250 S CA 0.161 58.343 58.200 -0.030 0.000 1.024 250 S CB 1.150 64.336 63.200 -0.022 0.000 0.921 250 S HN 1.484 nan 8.310 nan 0.000 0.527 251 S N 0.909 116.604 115.700 -0.009 0.000 2.624 251 S HA 0.189 4.658 4.470 -0.002 0.000 0.263 251 S C 1.040 175.658 174.600 0.030 0.000 1.287 251 S CA -0.524 57.677 58.200 0.002 0.000 0.990 251 S CB 0.480 63.690 63.200 0.017 0.000 0.950 251 S HN 0.835 nan 8.310 nan 0.000 0.561 252 E N 0.916 121.140 120.200 0.040 0.000 2.118 252 E HA -0.176 4.173 4.350 -0.002 0.000 0.195 252 E C 2.113 178.878 176.600 0.274 0.000 0.992 252 E CA 1.221 57.696 56.400 0.124 0.000 0.804 252 E CB -0.584 29.197 29.700 0.134 0.000 0.741 252 E HN 0.820 nan 8.360 nan 0.000 0.458 253 A N 1.121 124.052 122.820 0.185 0.000 1.902 253 A HA -0.117 4.202 4.320 -0.002 0.000 0.217 253 A C 2.413 180.085 177.584 0.147 0.000 1.181 253 A CA 1.744 53.889 52.037 0.179 0.000 0.623 253 A CB -0.819 18.236 19.000 0.091 0.000 0.818 253 A HN 0.415 nan 8.150 nan 0.000 0.443 254 A N -1.067 121.810 122.820 0.095 0.000 1.908 254 A HA -0.107 4.212 4.320 -0.002 0.000 0.218 254 A C 2.041 179.656 177.584 0.052 0.000 1.181 254 A CA 1.757 53.826 52.037 0.053 0.000 0.627 254 A CB -0.740 18.276 19.000 0.026 0.000 0.818 254 A HN 0.697 nan 8.150 nan 0.000 0.445 255 F N -0.359 119.530 119.950 -0.102 0.000 2.051 255 F HA -0.139 4.387 4.527 -0.002 0.000 0.296 255 F C 1.865 177.498 175.800 -0.279 0.000 1.122 255 F CA 1.801 59.659 58.000 -0.237 0.000 1.201 255 F CB -0.525 38.253 39.000 -0.369 0.000 0.978 255 F HN 0.202 nan 8.300 nan 0.000 0.472 256 F N 1.288 121.238 119.950 -0.001 0.000 2.333 256 F HA -0.126 4.400 4.527 -0.002 0.000 0.300 256 F C 2.265 177.990 175.800 -0.125 0.000 1.083 256 F CA 1.408 59.341 58.000 -0.111 0.000 1.395 256 F CB -0.849 38.162 39.000 0.019 0.000 1.056 256 F HN 0.156 nan 8.300 nan 0.000 0.529 257 E N -0.234 119.987 120.200 0.034 0.000 2.106 257 E HA -0.167 4.182 4.350 -0.002 0.000 0.192 257 E C 2.191 178.733 176.600 -0.097 0.000 0.984 257 E CA 0.666 57.055 56.400 -0.018 0.000 0.806 257 E CB -0.185 29.507 29.700 -0.013 0.000 0.750 257 E HN 0.252 nan 8.360 nan 0.000 0.458 258 R N 0.830 121.218 120.500 -0.187 0.000 2.090 258 R HA -0.027 4.311 4.340 -0.002 0.000 0.228 258 R C 2.456 178.580 176.300 -0.293 0.000 1.110 258 R CA 0.524 56.477 56.100 -0.245 0.000 0.973 258 R CB -0.959 29.165 30.300 -0.293 0.000 0.869 258 R HN 0.115 nan 8.270 nan 0.000 0.440 259 V N 1.835 121.500 119.914 -0.414 0.000 2.287 259 V HA -0.255 3.864 4.120 -0.002 0.000 0.248 259 V C 1.759 177.778 176.094 -0.124 0.000 1.053 259 V CA 2.091 64.205 62.300 -0.310 0.000 1.027 259 V CB -0.482 31.158 31.823 -0.305 0.000 0.646 259 V HN 0.181 nan 8.190 nan 0.000 0.447 260 D N -0.028 120.331 120.400 -0.069 0.000 2.133 260 D HA -0.170 4.468 4.640 -0.002 0.000 0.195 260 D C 1.952 178.222 176.300 -0.050 0.000 0.997 260 D CA 1.462 55.444 54.000 -0.030 0.000 0.840 260 D CB -0.355 40.439 40.800 -0.011 0.000 0.947 260 D HN 0.444 nan 8.370 nan 0.000 0.452 261 D N 0.161 120.515 120.400 -0.077 0.000 2.097 261 D HA -0.118 4.520 4.640 -0.002 0.000 0.195 261 D C 2.027 178.277 176.300 -0.084 0.000 0.989 261 D CA 1.402 55.354 54.000 -0.079 0.000 0.827 261 D CB -0.450 40.292 40.800 -0.096 0.000 0.966 261 D HN 0.160 nan 8.370 nan 0.000 0.456 262 A N 0.981 123.735 122.820 -0.109 0.000 1.892 262 A HA -0.171 4.148 4.320 -0.002 0.000 0.218 262 A C 2.438 179.985 177.584 -0.060 0.000 1.188 262 A CA 1.169 53.144 52.037 -0.103 0.000 0.631 262 A CB -0.888 18.035 19.000 -0.127 0.000 0.822 262 A HN 0.228 nan 8.150 nan 0.000 0.447 263 L N -1.253 119.945 121.223 -0.041 0.000 2.093 263 L HA -0.204 4.135 4.340 -0.002 0.000 0.208 263 L C 3.346 180.214 176.870 -0.003 0.000 1.085 263 L CA 1.285 56.120 54.840 -0.008 0.000 0.755 263 L CB -0.758 41.306 42.059 0.007 0.000 0.904 263 L HN 0.574 nan 8.230 nan 0.000 0.435 264 R N 0.239 120.730 120.500 -0.016 0.000 2.096 264 R HA -0.156 4.183 4.340 -0.002 0.000 0.235 264 R C 1.934 178.229 176.300 -0.008 0.000 1.127 264 R CA 1.520 57.613 56.100 -0.011 0.000 0.968 264 R CB -1.079 29.208 30.300 -0.021 0.000 0.861 264 R HN 0.403 nan 8.270 nan 0.000 0.440 265 E N 0.849 121.033 120.200 -0.026 0.000 2.072 265 E HA -0.058 4.291 4.350 -0.002 0.000 0.191 265 E C 2.245 178.856 176.600 0.018 0.000 0.985 265 E CA 1.156 57.538 56.400 -0.030 0.000 0.801 265 E CB -0.202 29.452 29.700 -0.077 0.000 0.750 265 E HN 0.568 nan 8.360 nan 0.000 0.452 266 L N 0.356 121.593 121.223 0.023 0.000 2.046 266 L HA -0.221 4.117 4.340 -0.002 0.000 0.208 266 L C 3.014 179.961 176.870 0.128 0.000 1.077 266 L CA 1.794 56.684 54.840 0.083 0.000 0.747 266 L CB -0.656 41.438 42.059 0.058 0.000 0.896 266 L HN 0.113 nan 8.230 nan 0.000 0.432 267 R N 0.476 121.021 120.500 0.075 0.000 2.090 267 R HA -0.146 4.193 4.340 -0.002 0.000 0.228 267 R C 2.171 178.510 176.300 0.066 0.000 1.110 267 R CA 1.444 57.580 56.100 0.061 0.000 0.973 267 R CB -1.108 29.212 30.300 0.033 0.000 0.869 267 R HN 0.340 nan 8.270 nan 0.000 0.440 268 R N -1.125 119.416 120.500 0.069 0.000 2.096 268 R HA -0.053 4.285 4.340 -0.002 0.000 0.235 268 R C 1.998 178.372 176.300 0.123 0.000 1.127 268 R CA 1.927 58.068 56.100 0.069 0.000 0.968 268 R CB -0.518 29.808 30.300 0.042 0.000 0.861 268 R HN 0.494 nan 8.270 nan 0.000 0.440 269 F N 0.548 120.502 119.950 0.008 0.000 2.234 269 F HA 0.178 4.704 4.527 -0.002 0.000 0.296 269 F C 0.785 176.615 175.800 0.050 0.000 1.089 269 F CA 0.969 58.996 58.000 0.045 0.000 1.343 269 F CB -0.032 39.000 39.000 0.052 0.000 1.040 269 F HN 0.177 nan 8.300 nan 0.000 0.498 270 A N 0.448 123.298 122.820 0.050 0.000 2.648 270 A HA -0.159 4.160 4.320 -0.002 0.000 0.297 270 A C -2.141 175.382 177.584 -0.101 0.000 1.467 270 A CA 0.340 52.352 52.037 -0.042 0.000 0.731 270 A CB -2.977 15.972 19.000 -0.085 0.000 1.085 270 A HN 0.354 nan 8.150 nan 0.000 0.437 271 P HA 0.195 nan 4.420 nan 0.000 0.269 271 P C 0.122 177.463 177.300 0.069 0.000 1.209 271 P CA 0.097 63.274 63.100 0.128 0.000 0.776 271 P CB 0.597 32.472 31.700 0.291 0.000 0.876 272 D N 0.440 120.887 120.400 0.079 0.000 2.305 272 D HA 0.169 4.807 4.640 -0.002 0.000 0.206 272 D C 0.719 177.099 176.300 0.134 0.000 0.974 272 D CA 0.830 54.911 54.000 0.136 0.000 0.871 272 D CB 0.516 41.436 40.800 0.200 0.000 0.947 272 D HN 0.488 nan 8.370 nan 0.000 0.516 273 A N 0.318 123.147 122.820 0.014 0.000 2.606 273 A HA 0.572 4.891 4.320 -0.002 0.000 0.293 273 A C -1.977 175.591 177.584 -0.026 0.000 1.082 273 A CA -0.639 51.334 52.037 -0.107 0.000 0.685 273 A CB 1.718 20.422 19.000 -0.493 0.000 1.284 273 A HN 0.053 nan 8.150 nan 0.000 0.408 274 L N 1.362 122.581 121.223 -0.006 0.000 2.381 274 L HA 0.760 5.099 4.340 -0.002 0.000 0.274 274 L C -1.335 175.549 176.870 0.023 0.000 0.988 274 L CA -0.414 54.447 54.840 0.035 0.000 0.824 274 L CB 2.024 44.132 42.059 0.082 0.000 1.263 274 L HN 0.483 nan 8.230 nan 0.000 0.410 275 V N 5.885 125.808 119.914 0.015 0.000 2.370 275 V HA 0.408 4.527 4.120 -0.002 0.000 0.283 275 V C -0.425 175.693 176.094 0.039 0.000 1.023 275 V CA -0.534 61.779 62.300 0.020 0.000 0.857 275 V CB 1.407 33.231 31.823 0.003 0.000 0.985 275 V HN 0.646 nan 8.190 nan 0.000 0.443 276 L N 5.080 126.328 121.223 0.042 0.000 2.262 276 L HA 0.501 4.839 4.340 -0.002 0.000 0.288 276 L C 0.424 177.287 176.870 -0.012 0.000 1.035 276 L CA 0.601 55.458 54.840 0.028 0.000 0.820 276 L CB 1.425 43.506 42.059 0.038 0.000 1.204 276 L HN 0.595 nan 8.230 nan 0.000 0.424 277 S N 5.808 121.502 115.700 -0.010 0.000 2.411 277 S HA 0.408 4.876 4.470 -0.002 0.000 0.304 277 S C -0.489 174.029 174.600 -0.137 0.000 1.098 277 S CA -0.323 57.843 58.200 -0.058 0.000 1.068 277 S CB -0.050 63.148 63.200 -0.005 0.000 1.032 277 S HN 0.512 nan 8.310 nan 0.000 0.511 278 L N 5.185 126.269 121.223 -0.231 0.000 2.276 278 L HA 0.759 5.098 4.340 -0.002 0.000 0.286 278 L C 0.201 176.768 176.870 -0.504 0.000 1.024 278 L CA 0.021 54.608 54.840 -0.421 0.000 0.826 278 L CB 0.718 42.383 42.059 -0.656 0.000 1.211 278 L HN 0.539 nan 8.230 nan 0.000 0.422 279 G N 3.229 111.775 108.800 -0.424 0.000 2.452 279 G HA2 0.434 4.392 3.960 -0.002 0.000 0.324 279 G HA3 0.434 4.392 3.960 -0.002 0.000 0.324 279 G C -0.288 174.385 174.900 -0.377 0.000 1.214 279 G CA -0.358 44.532 45.100 -0.350 0.000 0.947 279 G HN 0.555 nan 8.290 nan 0.000 0.478 280 F N 0.342 120.244 119.950 -0.079 0.000 2.776 280 F HA 0.112 4.638 4.527 -0.002 0.000 0.300 280 F C 1.949 177.866 175.800 0.196 0.000 1.116 280 F CA -0.147 57.838 58.000 -0.025 0.000 1.375 280 F CB 0.546 39.353 39.000 -0.322 0.000 1.109 280 F HN 0.477 nan 8.300 nan 0.000 0.585 281 D N 0.224 120.771 120.400 0.244 0.000 2.371 281 D HA -0.091 4.548 4.640 -0.002 0.000 0.234 281 D C 1.701 178.142 176.300 0.234 0.000 1.049 281 D CA 0.680 54.851 54.000 0.285 0.000 0.907 281 D CB -1.095 39.917 40.800 0.353 0.000 0.891 281 D HN 0.310 nan 8.370 nan 0.000 0.531 282 V N -3.151 116.872 119.914 0.182 0.000 3.380 282 V HA 0.071 4.189 4.120 -0.002 0.000 0.268 282 V C 0.770 176.856 176.094 -0.014 0.000 1.168 282 V CA -0.385 61.901 62.300 -0.023 0.000 1.156 282 V CB -1.689 29.933 31.823 -0.335 0.000 0.785 282 V HN 0.036 nan 8.190 nan 0.000 0.487 283 Y N 2.108 122.462 120.300 0.089 0.000 2.620 283 Y HA 0.167 4.716 4.550 -0.002 0.000 0.330 283 Y C 1.997 177.879 175.900 -0.030 0.000 1.186 283 Y CA -0.083 58.065 58.100 0.080 0.000 1.467 283 Y CB 0.450 39.083 38.460 0.289 0.000 1.262 283 Y HN 0.178 nan 8.280 nan 0.000 0.550 284 R N 2.170 122.305 120.500 -0.609 0.000 2.153 284 R HA -0.218 4.121 4.340 -0.002 0.000 0.252 284 R C 0.292 176.297 176.300 -0.491 0.000 1.158 284 R CA 2.336 58.125 56.100 -0.518 0.000 0.975 284 R CB 0.028 30.026 30.300 -0.503 0.000 0.871 284 R HN 0.781 nan 8.270 nan 0.000 0.450 285 D N 0.108 120.056 120.400 -0.754 0.000 2.368 285 D HA 0.014 4.653 4.640 -0.002 0.000 0.218 285 D C -0.398 175.637 176.300 -0.442 0.000 1.112 285 D CA 0.067 53.751 54.000 -0.527 0.000 0.834 285 D CB -0.055 40.406 40.800 -0.565 0.000 0.953 285 D HN 0.238 nan 8.370 nan 0.000 0.505 286 D N 1.809 122.109 120.400 -0.167 0.000 2.390 286 D HA 0.006 4.645 4.640 -0.002 0.000 0.249 286 D C -1.300 175.043 176.300 0.072 0.000 1.144 286 D CA -1.487 52.553 54.000 0.066 0.000 0.880 286 D CB 2.321 43.267 40.800 0.242 0.000 1.182 286 D HN -0.054 nan 8.370 nan 0.000 0.451 287 P HA -0.135 nan 4.420 nan 0.000 0.220 287 P C 0.853 178.233 177.300 0.134 0.000 1.148 287 P CA 0.979 64.141 63.100 0.103 0.000 0.803 287 P CB 0.369 32.134 31.700 0.110 0.000 0.782 288 Q N -0.403 119.532 119.800 0.226 0.000 2.451 288 Q HA 0.055 4.394 4.340 -0.002 0.000 0.206 288 Q C 0.977 177.126 176.000 0.248 0.000 0.947 288 Q CA 0.252 56.238 55.803 0.305 0.000 0.937 288 Q CB -0.091 28.938 28.738 0.486 0.000 1.025 288 Q HN 0.167 nan 8.270 nan 0.000 0.511 289 S N 0.786 116.565 115.700 0.131 0.000 2.564 289 S HA 0.040 4.509 4.470 -0.002 0.000 0.278 289 S C 0.628 175.182 174.600 -0.078 0.000 1.333 289 S CA -0.022 58.195 58.200 0.029 0.000 1.048 289 S CB 0.569 63.757 63.200 -0.020 0.000 0.900 289 S HN 0.132 nan 8.310 nan 0.000 0.505 290 Q N 2.540 122.249 119.800 -0.153 0.000 2.110 290 Q HA 0.328 4.667 4.340 -0.002 0.000 0.232 290 Q C -0.858 175.055 176.000 -0.144 0.000 0.810 290 Q CA -0.021 55.651 55.803 -0.218 0.000 1.083 290 Q CB 0.986 29.461 28.738 -0.439 0.000 1.193 290 Q HN 0.446 nan 8.270 nan 0.000 0.471 291 V N -0.279 119.553 119.914 -0.136 0.000 3.048 291 V HA 0.691 4.810 4.120 -0.002 0.000 0.303 291 V C -1.374 174.611 176.094 -0.181 0.000 1.214 291 V CA -0.554 61.662 62.300 -0.141 0.000 0.984 291 V CB 2.133 33.871 31.823 -0.142 0.000 1.054 291 V HN 0.093 nan 8.190 nan 0.000 0.430 292 A N 5.564 128.290 122.820 -0.158 0.000 3.202 292 A HA 0.598 4.917 4.320 -0.002 0.000 0.258 292 A C -0.110 177.364 177.584 -0.184 0.000 1.572 292 A CA -0.162 51.776 52.037 -0.165 0.000 1.241 292 A CB -0.438 18.497 19.000 -0.109 0.000 1.127 292 A HN 0.910 nan 8.150 nan 0.000 0.648 293 V N 1.891 121.639 119.914 -0.277 0.000 2.583 293 V HA 0.344 4.463 4.120 -0.002 0.000 0.287 293 V C 1.010 177.014 176.094 -0.149 0.000 1.051 293 V CA 0.423 62.527 62.300 -0.326 0.000 1.010 293 V CB 1.356 32.739 31.823 -0.734 0.000 0.988 293 V HN 0.819 nan 8.190 nan 0.000 0.478 294 T N 0.760 115.291 114.554 -0.040 0.000 2.948 294 T HA 0.248 4.597 4.350 -0.002 0.000 0.285 294 T C 1.144 175.991 174.700 0.245 0.000 1.019 294 T CA -0.180 62.013 62.100 0.154 0.000 1.013 294 T CB 1.412 70.343 68.868 0.105 0.000 1.117 294 T HN 0.532 nan 8.240 nan 0.000 0.533 295 T N 0.725 115.510 114.554 0.384 0.000 2.803 295 T HA -0.112 4.237 4.350 -0.002 0.000 0.269 295 T C 1.450 176.317 174.700 0.278 0.000 1.052 295 T CA 1.365 63.676 62.100 0.352 0.000 1.136 295 T CB -0.440 68.558 68.868 0.217 0.000 0.864 295 T HN 0.636 nan 8.240 nan 0.000 0.467 296 D N 0.802 121.312 120.400 0.185 0.000 2.144 296 D HA -0.034 4.605 4.640 -0.002 0.000 0.200 296 D C 2.436 178.824 176.300 0.146 0.000 0.978 296 D CA 1.101 55.181 54.000 0.133 0.000 0.833 296 D CB -0.487 40.357 40.800 0.072 0.000 0.961 296 D HN 0.467 nan 8.370 nan 0.000 0.470 297 G N 0.582 109.470 108.800 0.146 0.000 2.505 297 G HA2 -0.295 3.664 3.960 -0.002 0.000 0.220 297 G HA3 -0.295 3.664 3.960 -0.002 0.000 0.220 297 G C 1.448 176.547 174.900 0.332 0.000 1.145 297 G CA 0.500 45.745 45.100 0.242 0.000 0.761 297 G HN 0.173 nan 8.290 nan 0.000 0.571 298 F N 1.617 121.761 119.950 0.323 0.000 2.095 298 F HA 0.023 4.549 4.527 -0.002 0.000 0.298 298 F C 2.935 178.929 175.800 0.323 0.000 1.104 298 F CA 1.019 59.233 58.000 0.357 0.000 1.232 298 F CB -0.898 38.290 39.000 0.313 0.000 0.987 298 F HN 0.182 nan 8.300 nan 0.000 0.475 299 G N -0.663 108.363 108.800 0.376 0.000 2.446 299 G HA2 -0.316 3.643 3.960 -0.002 0.000 0.217 299 G HA3 -0.316 3.643 3.960 -0.002 0.000 0.217 299 G C 1.825 176.830 174.900 0.175 0.000 1.168 299 G CA 0.976 46.202 45.100 0.209 0.000 0.771 299 G HN 0.248 nan 8.290 nan 0.000 0.551 300 R N -0.505 120.090 120.500 0.158 0.000 2.073 300 R HA -0.034 4.305 4.340 -0.002 0.000 0.234 300 R C 2.509 178.975 176.300 0.276 0.000 1.134 300 R CA 1.418 57.559 56.100 0.069 0.000 0.952 300 R CB -0.435 29.740 30.300 -0.209 0.000 0.850 300 R HN 0.348 nan 8.270 nan 0.000 0.433 301 L N 0.373 121.920 121.223 0.540 0.000 2.012 301 L HA -0.065 4.274 4.340 -0.002 0.000 0.210 301 L C 2.136 179.243 176.870 0.396 0.000 1.073 301 L CA 2.426 57.628 54.840 0.603 0.000 0.748 301 L CB -1.097 41.353 42.059 0.652 0.000 0.891 301 L HN 0.306 nan 8.230 nan 0.000 0.431 302 G N -1.575 107.347 108.800 0.203 0.000 2.491 302 G HA2 -0.378 3.580 3.960 -0.002 0.000 0.218 302 G HA3 -0.378 3.580 3.960 -0.002 0.000 0.218 302 G C 1.705 176.605 174.900 0.000 0.000 1.180 302 G CA 0.987 45.932 45.100 -0.258 0.000 0.774 302 G HN 0.633 nan 8.290 nan 0.000 0.562 303 H N 0.796 119.843 119.070 -0.039 0.000 2.352 303 H HA 0.043 4.598 4.556 -0.002 0.000 0.299 303 H C 2.640 177.949 175.328 -0.032 0.000 1.097 303 H CA 1.442 57.456 56.048 -0.057 0.000 1.311 303 H CB -0.233 29.506 29.762 -0.039 0.000 1.377 303 H HN 0.309 nan 8.280 nan 0.000 0.504 304 L N 0.019 121.383 121.223 0.236 0.000 2.083 304 L HA -0.162 4.177 4.340 -0.002 0.000 0.209 304 L C 2.780 179.702 176.870 0.087 0.000 1.083 304 L CA 1.015 55.961 54.840 0.177 0.000 0.752 304 L CB -0.206 41.976 42.059 0.204 0.000 0.899 304 L HN 0.240 nan 8.230 nan 0.000 0.433 305 I N -0.962 119.683 120.570 0.125 0.000 2.339 305 I HA -0.098 4.071 4.170 -0.002 0.000 0.245 305 I C 2.622 178.764 176.117 0.041 0.000 1.096 305 I CA 1.072 62.467 61.300 0.157 0.000 1.408 305 I CB -0.835 37.358 38.000 0.322 0.000 1.092 305 I HN 0.219 nan 8.210 nan 0.000 0.423 306 G N 0.886 109.568 108.800 -0.197 0.000 2.469 306 G HA2 -0.288 3.671 3.960 -0.002 0.000 0.220 306 G HA3 -0.288 3.671 3.960 -0.002 0.000 0.220 306 G C 1.766 176.400 174.900 -0.444 0.000 1.136 306 G CA 0.875 45.496 45.100 -0.799 0.000 0.759 306 G HN 0.489 nan 8.290 nan 0.000 0.562 307 A N 0.237 122.868 122.820 -0.316 0.000 2.172 307 A HA 0.215 4.534 4.320 -0.002 0.000 0.216 307 A C 2.299 179.807 177.584 -0.125 0.000 1.154 307 A CA 0.773 52.666 52.037 -0.240 0.000 0.701 307 A CB -0.244 18.622 19.000 -0.222 0.000 0.789 307 A HN 0.392 nan 8.150 nan 0.000 0.465 308 L N -1.866 119.309 121.223 -0.080 0.000 2.201 308 L HA -0.072 4.267 4.340 -0.002 0.000 0.212 308 L C 0.882 177.734 176.870 -0.030 0.000 1.105 308 L CA 0.719 55.544 54.840 -0.025 0.000 0.775 308 L CB -0.329 41.744 42.059 0.023 0.000 0.913 308 L HN 0.426 nan 8.230 nan 0.000 0.440 309 R N -0.047 120.413 120.500 -0.066 0.000 3.332 309 R HA -0.143 4.196 4.340 -0.002 0.000 0.263 309 R C -0.745 175.555 176.300 0.001 0.000 1.053 309 R CA 0.188 56.255 56.100 -0.055 0.000 0.705 309 R CB -2.226 28.042 30.300 -0.053 0.000 1.166 309 R HN 0.285 nan 8.270 nan 0.000 0.427 310 L N 0.194 121.437 121.223 0.034 0.000 2.334 310 L HA 0.538 4.877 4.340 -0.002 0.000 0.272 310 L C -1.892 175.033 176.870 0.092 0.000 1.020 310 L CA -2.576 52.304 54.840 0.066 0.000 0.812 310 L CB 1.247 43.354 42.059 0.079 0.000 1.264 310 L HN -0.212 nan 8.230 nan 0.000 0.439 311 P HA 0.079 nan 4.420 nan 0.000 0.266 311 P C -1.102 176.246 177.300 0.079 0.000 1.215 311 P CA 0.157 63.311 63.100 0.089 0.000 0.763 311 P CB 0.433 32.183 31.700 0.084 0.000 0.806 312 T N 2.886 117.517 114.554 0.128 0.000 2.890 312 T HA 0.309 4.657 4.350 -0.002 0.000 0.295 312 T C -0.335 174.431 174.700 0.109 0.000 0.993 312 T CA -0.463 61.725 62.100 0.147 0.000 0.979 312 T CB 0.864 69.910 68.868 0.298 0.000 0.967 312 T HN -0.067 nan 8.240 nan 0.000 0.441 313 V N 5.144 125.097 119.914 0.066 0.000 2.364 313 V HA 0.427 4.546 4.120 -0.002 0.000 0.272 313 V C 0.119 176.258 176.094 0.076 0.000 1.036 313 V CA -0.699 61.640 62.300 0.065 0.000 0.880 313 V CB 0.734 32.571 31.823 0.024 0.000 0.991 313 V HN 0.805 nan 8.190 nan 0.000 0.460 314 I N 5.615 126.258 120.570 0.121 0.000 2.304 314 I HA 0.352 4.521 4.170 -0.002 0.000 0.291 314 I C -0.410 175.841 176.117 0.223 0.000 1.018 314 I CA -0.370 61.014 61.300 0.141 0.000 1.260 314 I CB 1.525 39.632 38.000 0.178 0.000 1.390 314 I HN 0.302 nan 8.210 nan 0.000 0.475 315 V N 5.951 125.929 119.914 0.106 0.000 2.384 315 V HA 0.233 4.351 4.120 -0.002 0.000 0.287 315 V C 0.046 176.166 176.094 0.044 0.000 1.020 315 V CA -0.780 61.565 62.300 0.074 0.000 0.850 315 V CB 1.519 33.354 31.823 0.021 0.000 0.987 315 V HN 0.638 nan 8.190 nan 0.000 0.436 316 Q N 4.198 124.049 119.800 0.084 0.000 2.297 316 Q HA 0.215 4.554 4.340 -0.002 0.000 0.267 316 Q C 0.229 176.208 176.000 -0.035 0.000 1.006 316 Q CA 0.724 56.560 55.803 0.057 0.000 0.896 316 Q CB 0.715 29.523 28.738 0.118 0.000 1.186 316 Q HN 0.765 nan 8.270 nan 0.000 0.392 317 E N 2.108 122.232 120.200 -0.126 0.000 4.092 317 E HA 0.408 4.757 4.350 -0.002 0.000 0.295 317 E C 0.281 176.817 176.600 -0.106 0.000 0.821 317 E CA -0.146 56.151 56.400 -0.172 0.000 1.543 317 E CB -0.663 28.778 29.700 -0.433 0.000 2.143 317 E HN 0.691 nan 8.360 nan 0.000 0.465 318 G N -0.803 107.927 108.800 -0.115 0.000 2.516 318 G HA2 0.427 4.386 3.960 -0.002 0.000 0.276 318 G HA3 0.427 4.386 3.960 -0.002 0.000 0.276 318 G C -0.041 174.641 174.900 -0.364 0.000 1.390 318 G CA 0.238 45.227 45.100 -0.185 0.000 1.050 318 G HN 0.568 nan 8.290 nan 0.000 0.519 319 G N -2.663 105.662 108.800 -0.790 0.000 3.353 319 G HA2 0.088 4.047 3.960 -0.002 0.000 0.682 319 G HA3 0.088 4.047 3.960 -0.002 0.000 0.682 319 G C -0.581 173.994 174.900 -0.543 0.000 1.192 319 G CA -0.173 44.699 45.100 -0.380 0.000 1.111 319 G HN 0.741 nan 8.290 nan 0.000 0.493 320 Y N 0.675 121.092 120.300 0.195 0.000 2.563 320 Y HA 0.302 4.851 4.550 -0.002 0.000 0.250 320 Y C 1.334 177.324 175.900 0.151 0.000 1.126 320 Y CA -0.471 57.705 58.100 0.127 0.000 1.231 320 Y CB 0.430 38.956 38.460 0.111 0.000 1.288 320 Y HN 0.750 nan 8.280 nan 0.000 0.537 321 H N 2.531 121.702 119.070 0.169 0.000 3.157 321 H HA 0.081 4.636 4.556 -0.002 0.000 0.260 321 H C 0.980 176.330 175.328 0.037 0.000 1.232 321 H CA -0.172 55.952 56.048 0.128 0.000 1.488 321 H CB 0.430 30.310 29.762 0.197 0.000 1.548 321 H HN 0.164 nan 8.280 nan 0.000 0.487 322 I N 4.355 124.874 120.570 -0.086 0.000 2.264 322 I HA -0.248 3.921 4.170 -0.002 0.000 0.248 322 I C 2.560 178.559 176.117 -0.196 0.000 1.111 322 I CA 1.733 62.962 61.300 -0.119 0.000 1.382 322 I CB -1.271 36.676 38.000 -0.088 0.000 1.060 322 I HN 0.745 nan 8.210 nan 0.000 0.418 323 E N 0.171 120.170 120.200 -0.335 0.000 2.427 323 E HA -0.089 4.260 4.350 -0.002 0.000 0.196 323 E C 2.050 178.527 176.600 -0.204 0.000 1.028 323 E CA 1.007 57.246 56.400 -0.268 0.000 0.864 323 E CB -0.495 29.037 29.700 -0.281 0.000 0.813 323 E HN 0.673 nan 8.360 nan 0.000 0.514 324 S N -1.107 114.482 115.700 -0.187 0.000 2.520 324 S HA 0.200 4.669 4.470 -0.002 0.000 0.219 324 S C 2.027 176.433 174.600 -0.322 0.000 1.028 324 S CA 0.284 58.389 58.200 -0.158 0.000 0.921 324 S CB -0.108 63.075 63.200 -0.028 0.000 0.844 324 S HN 0.384 nan 8.310 nan 0.000 0.495 325 L N 1.634 122.671 121.223 -0.310 0.000 2.034 325 L HA -0.206 4.133 4.340 -0.002 0.000 0.217 325 L C 3.033 179.597 176.870 -0.511 0.000 1.077 325 L CA 2.252 56.810 54.840 -0.470 0.000 0.769 325 L CB -0.495 41.378 42.059 -0.310 0.000 0.890 325 L HN 0.486 nan 8.230 nan 0.000 0.435 326 E N -0.462 119.545 120.200 -0.322 0.000 2.047 326 E HA -0.229 4.119 4.350 -0.002 0.000 0.191 326 E C 2.178 178.622 176.600 -0.260 0.000 0.987 326 E CA 1.182 57.426 56.400 -0.260 0.000 0.799 326 E CB -0.021 29.577 29.700 -0.170 0.000 0.752 326 E HN 0.505 nan 8.360 nan 0.000 0.449 327 A N 1.239 123.918 122.820 -0.234 0.000 1.969 327 A HA -0.164 4.155 4.320 -0.002 0.000 0.218 327 A C 1.837 179.285 177.584 -0.227 0.000 1.169 327 A CA 1.229 53.160 52.037 -0.177 0.000 0.635 327 A CB -0.390 18.537 19.000 -0.122 0.000 0.810 327 A HN 0.204 nan 8.150 nan 0.000 0.445 328 N N 0.453 118.897 118.700 -0.426 0.000 2.171 328 N HA -0.059 4.679 4.740 -0.002 0.000 0.184 328 N C 1.938 177.104 175.510 -0.573 0.000 1.021 328 N CA 1.477 54.184 53.050 -0.571 0.000 0.854 328 N CB -0.523 37.385 38.487 -0.965 0.000 0.994 328 N HN 0.447 nan 8.380 nan 0.000 0.426 329 A N 1.507 123.899 122.820 -0.713 0.000 1.855 329 A HA -0.124 4.195 4.320 -0.002 0.000 0.215 329 A C 2.524 180.166 177.584 0.096 0.000 1.191 329 A CA 2.501 54.368 52.037 -0.283 0.000 0.613 329 A CB -1.028 17.832 19.000 -0.234 0.000 0.829 329 A HN 0.381 nan 8.150 nan 0.000 0.442 330 R N -0.352 120.142 120.500 -0.010 0.000 2.117 330 R HA -0.159 4.180 4.340 -0.002 0.000 0.243 330 R C 2.567 178.919 176.300 0.086 0.000 1.143 330 R CA 2.550 58.669 56.100 0.031 0.000 0.968 330 R CB -1.757 28.513 30.300 -0.051 0.000 0.863 330 R HN 0.635 nan 8.270 nan 0.000 0.444 331 S N -0.927 114.814 115.700 0.068 0.000 2.355 331 S HA -0.074 4.394 4.470 -0.002 0.000 0.222 331 S C 1.829 176.542 174.600 0.188 0.000 1.031 331 S CA 1.309 59.588 58.200 0.132 0.000 0.993 331 S CB -0.459 62.843 63.200 0.170 0.000 0.859 331 S HN 0.634 nan 8.310 nan 0.000 0.453 332 F N 1.346 121.334 119.950 0.064 0.000 2.069 332 F HA -0.074 4.452 4.527 -0.002 0.000 0.298 332 F C 1.615 177.386 175.800 -0.048 0.000 1.113 332 F CA 1.798 59.797 58.000 -0.002 0.000 1.214 332 F CB -0.619 38.260 39.000 -0.202 0.000 0.978 332 F HN 0.272 nan 8.300 nan 0.000 0.474 333 F N 0.624 120.667 119.950 0.155 0.000 2.206 333 F HA 0.062 4.588 4.527 -0.002 0.000 0.298 333 F C 2.704 178.569 175.800 0.108 0.000 1.090 333 F CA 1.175 59.245 58.000 0.116 0.000 1.323 333 F CB -1.478 37.660 39.000 0.230 0.000 1.028 333 F HN 0.059 nan 8.300 nan 0.000 0.492 334 G N -0.030 108.906 108.800 0.228 0.000 2.469 334 G HA2 -0.232 3.727 3.960 -0.002 0.000 0.219 334 G HA3 -0.232 3.727 3.960 -0.002 0.000 0.219 334 G C 2.060 177.025 174.900 0.107 0.000 1.150 334 G CA 1.011 46.200 45.100 0.148 0.000 0.763 334 G HN 0.511 nan 8.290 nan 0.000 0.561 335 G N -0.032 108.805 108.800 0.062 0.000 2.403 335 G HA2 -0.111 3.848 3.960 -0.002 0.000 0.216 335 G HA3 -0.111 3.848 3.960 -0.002 0.000 0.216 335 G C 1.599 176.491 174.900 -0.015 0.000 1.154 335 G CA 0.716 45.844 45.100 0.047 0.000 0.784 335 G HN 0.344 nan 8.290 nan 0.000 0.538 336 F N 2.282 122.068 119.950 -0.272 0.000 2.171 336 F HA 0.046 4.572 4.527 -0.002 0.000 0.300 336 F C 2.344 178.098 175.800 -0.076 0.000 1.090 336 F CA 1.378 59.227 58.000 -0.252 0.000 1.293 336 F CB -0.133 38.666 39.000 -0.335 0.000 1.013 336 F HN 0.107 nan 8.300 nan 0.000 0.486 337 G N -0.208 108.647 108.800 0.091 0.000 3.379 337 G HA2 0.415 4.374 3.960 -0.002 0.000 0.253 337 G HA3 0.415 4.374 3.960 -0.002 0.000 0.253 337 G C 0.187 175.069 174.900 -0.031 0.000 1.262 337 G CA 0.281 45.405 45.100 0.041 0.000 0.959 337 G HN 0.557 nan 8.290 nan 0.000 0.524 338 A N 0.000 122.759 122.820 -0.101 0.000 2.254 338 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 338 A CA 0.000 51.998 52.037 -0.066 0.000 0.836 338 A CB 0.000 19.023 19.000 0.039 0.000 0.831 338 A HN 0.000 nan 8.150 nan 0.000 0.486