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 2jie_1_A DATA FIRST_RESID 4 DATA SEQUENCE NTFIFPATFM WGTSTSSYQI EGGTDEGGRT PSIWDTFcQI PGKVIGGDcG DATA SEQUENCE DVACDHFHHF KEDVQLMKQL GFLHYRFSVA WPRIMPAAGI INEEGLLFYE DATA SEQUENCE HLLDEIELAG LIPMLTLYHW DLPQWIEDEG GWTQRETIQH FKTYASVIMD DATA SEQUENCE RFGERINWWN TINEPYCASI LGYGTGEHAP GHENWREAFT AAHHILMCHG DATA SEQUENCE IASNLHKEKG LTGKIGITLN MEHVDAASER PEDVAAAIRR DGFINRWFAE DATA SEQUENCE PLFNGKYPED MVEWYGTYLN GLDFVQPGDM ELIQQPGDFL GINYYTRSII DATA SEQUENCE RSTNDASLLQ VEQVHMEEPV TDMGWEIHPE SFYKLLTRIE KDFSKGLPIL DATA SEQUENCE ITENGAAMRD ELVNGQIEDT GRHGYIEEHL KACHRFIEEG GQLKGYFVWS DATA SEQUENCE FLDNFEWAWG YSKRFGIVHI NYETQERTPK QSALWFKQMM AKNGF 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 4 N HA 0.000 nan 4.740 nan 0.000 0.220 4 N C 0.000 175.341 175.510 -0.281 0.000 1.280 4 N CA 0.000 52.915 53.050 -0.224 0.000 0.885 4 N CB 0.000 38.441 38.487 -0.077 0.000 1.341 5 T N 0.717 114.978 114.554 -0.490 0.000 2.916 5 T HA 0.725 5.076 4.350 0.001 0.000 0.292 5 T C -1.585 172.576 174.700 -0.899 0.000 1.055 5 T CA -0.281 61.566 62.100 -0.422 0.000 1.009 5 T CB 0.463 69.209 68.868 -0.204 0.000 1.118 5 T HN 0.105 nan 8.240 nan 0.000 0.497 6 F N 3.312 122.894 119.950 -0.613 0.000 2.552 6 F HA 0.534 5.062 4.527 0.001 0.000 0.369 6 F C -0.441 174.929 175.800 -0.717 0.000 1.112 6 F CA -0.919 56.418 58.000 -1.105 0.000 1.129 6 F CB 0.653 38.731 39.000 -1.536 0.000 1.360 6 F HN 0.295 nan 8.300 nan 0.000 0.473 7 I N 3.571 124.004 120.570 -0.229 0.000 2.304 7 I HA 0.276 4.447 4.170 0.001 0.000 0.291 7 I C -0.125 175.994 176.117 0.002 0.000 1.018 7 I CA -0.418 60.864 61.300 -0.029 0.000 1.260 7 I CB 0.015 38.002 38.000 -0.023 0.000 1.390 7 I HN 0.221 nan 8.210 nan 0.000 0.475 8 F N 7.199 127.183 119.950 0.056 0.000 2.378 8 F HA 0.416 4.943 4.527 0.001 0.000 0.319 8 F C -1.487 174.306 175.800 -0.012 0.000 1.155 8 F CA -1.810 56.164 58.000 -0.043 0.000 1.157 8 F CB -0.376 38.545 39.000 -0.133 0.000 1.252 8 F HN 0.342 nan 8.300 nan 0.000 0.550 9 P HA -0.077 nan 4.420 nan 0.000 0.271 9 P C -0.188 177.233 177.300 0.201 0.000 1.212 9 P CA 0.594 63.774 63.100 0.134 0.000 0.788 9 P CB 0.425 32.228 31.700 0.172 0.000 0.865 10 A N 1.053 123.961 122.820 0.147 0.000 1.968 10 A HA -0.077 4.244 4.320 0.001 0.000 0.217 10 A C 1.467 179.152 177.584 0.169 0.000 1.169 10 A CA 2.040 54.164 52.037 0.144 0.000 0.638 10 A CB -1.295 17.764 19.000 0.098 0.000 0.812 10 A HN 0.620 nan 8.150 nan 0.000 0.446 11 T N -3.961 110.695 114.554 0.170 0.000 3.176 11 T HA 0.345 4.696 4.350 0.001 0.000 0.263 11 T C 0.039 174.823 174.700 0.140 0.000 1.021 11 T CA -0.508 61.685 62.100 0.156 0.000 0.905 11 T CB -0.608 68.338 68.868 0.131 0.000 1.057 11 T HN 0.114 nan 8.240 nan 0.000 0.558 12 F N 3.806 123.747 119.950 -0.015 0.000 2.571 12 F HA 0.362 4.889 4.527 0.001 0.000 0.384 12 F C 0.685 176.274 175.800 -0.352 0.000 1.058 12 F CA -1.193 56.684 58.000 -0.205 0.000 1.200 12 F CB 0.182 39.027 39.000 -0.259 0.000 1.077 12 F HN 0.141 nan 8.300 nan 0.000 0.558 13 M N 6.755 125.879 119.600 -0.794 0.000 2.143 13 M HA 0.116 4.596 4.480 0.001 0.000 0.348 13 M C -1.219 174.551 176.300 -0.884 0.000 1.375 13 M CA 0.130 54.992 55.300 -0.729 0.000 1.124 13 M CB 0.255 32.212 32.600 -1.073 0.000 1.669 13 M HN 0.539 nan 8.290 nan 0.000 0.469 14 W N 2.088 123.285 121.300 -0.172 0.000 2.478 14 W HA 0.692 5.352 4.660 0.001 0.000 0.318 14 W C 0.333 176.848 176.519 -0.007 0.000 1.062 14 W CA -0.279 57.052 57.345 -0.022 0.000 1.210 14 W CB 1.976 31.525 29.460 0.149 0.000 1.325 14 W HN 0.796 nan 8.180 nan 0.000 0.496 15 G N 0.575 109.437 108.800 0.102 0.000 2.663 15 G HA2 0.565 4.525 3.960 0.001 0.000 0.299 15 G HA3 0.565 4.525 3.960 0.001 0.000 0.299 15 G C -1.643 173.338 174.900 0.134 0.000 1.372 15 G CA -0.655 44.493 45.100 0.080 0.000 0.781 15 G HN 0.276 nan 8.290 nan 0.000 0.491 16 T N -1.013 113.566 114.554 0.042 0.000 2.906 16 T HA 0.730 5.081 4.350 0.001 0.000 0.295 16 T C -0.713 174.106 174.700 0.198 0.000 1.061 16 T CA -0.279 61.772 62.100 -0.081 0.000 1.000 16 T CB 1.630 70.146 68.868 -0.587 0.000 1.103 16 T HN 0.635 nan 8.240 nan 0.000 0.486 17 S N 1.276 117.025 115.700 0.081 0.000 2.568 17 S HA 0.910 5.380 4.470 0.001 0.000 0.293 17 S C -0.477 173.995 174.600 -0.215 0.000 1.089 17 S CA -0.702 57.518 58.200 0.033 0.000 0.945 17 S CB 1.915 65.231 63.200 0.194 0.000 1.077 17 S HN 1.101 nan 8.310 nan 0.000 0.485 18 T N -1.614 112.874 114.554 -0.111 0.000 2.671 18 T HA 0.797 5.148 4.350 0.001 0.000 0.300 18 T C -0.948 173.764 174.700 0.019 0.000 1.238 18 T CA -0.766 61.212 62.100 -0.203 0.000 1.020 18 T CB 1.444 70.260 68.868 -0.087 0.000 1.503 18 T HN 0.597 nan 8.240 nan 0.000 0.497 19 S N -0.558 115.120 115.700 -0.037 0.000 2.540 19 S HA 0.547 5.018 4.470 0.001 0.000 0.275 19 S C 1.328 175.883 174.600 -0.074 0.000 1.123 19 S CA 0.174 58.243 58.200 -0.217 0.000 0.907 19 S CB 1.642 64.470 63.200 -0.619 0.000 1.081 19 S HN 1.435 nan 8.310 nan 0.000 0.476 20 S N 3.564 119.286 115.700 0.038 0.000 2.359 20 S HA -0.207 4.264 4.470 0.001 0.000 0.222 20 S C 1.641 176.320 174.600 0.133 0.000 1.038 20 S CA 1.555 59.870 58.200 0.193 0.000 1.051 20 S CB -1.233 62.173 63.200 0.343 0.000 0.944 20 S HN 0.901 nan 8.310 nan 0.000 0.433 21 Y N 2.469 122.768 120.300 -0.001 0.000 2.293 21 Y HA -0.012 4.539 4.550 0.001 0.000 0.291 21 Y C 2.629 178.419 175.900 -0.182 0.000 1.137 21 Y CA 1.735 59.800 58.100 -0.057 0.000 1.202 21 Y CB -0.531 37.922 38.460 -0.012 0.000 0.990 21 Y HN 0.376 nan 8.280 nan 0.000 0.537 22 Q N -0.383 119.278 119.800 -0.232 0.000 2.364 22 Q HA -0.072 4.268 4.340 0.001 0.000 0.207 22 Q C 1.839 177.756 176.000 -0.139 0.000 0.970 22 Q CA 1.728 57.353 55.803 -0.296 0.000 0.888 22 Q CB 0.024 28.553 28.738 -0.348 0.000 0.951 22 Q HN 0.791 nan 8.270 nan 0.000 0.469 23 I N -4.851 115.667 120.570 -0.087 0.000 4.398 23 I HA 0.131 4.301 4.170 0.001 0.000 0.310 23 I C 1.534 177.693 176.117 0.070 0.000 1.232 23 I CA -0.088 61.216 61.300 0.008 0.000 1.312 23 I CB 0.059 38.058 38.000 -0.001 0.000 1.347 23 I HN -0.139 nan 8.210 nan 0.000 0.454 24 E N 2.399 122.647 120.200 0.080 0.000 2.086 24 E HA -0.028 4.323 4.350 0.001 0.000 0.200 24 E C 1.516 178.131 176.600 0.025 0.000 1.012 24 E CA 1.658 58.138 56.400 0.133 0.000 0.812 24 E CB -0.390 29.378 29.700 0.113 0.000 0.743 24 E HN 0.728 nan 8.360 nan 0.000 0.453 25 G N -0.675 108.064 108.800 -0.102 0.000 2.569 25 G HA2 -0.282 3.679 3.960 0.001 0.000 0.259 25 G HA3 -0.282 3.679 3.960 0.001 0.000 0.259 25 G C 0.669 175.449 174.900 -0.200 0.000 1.263 25 G CA -0.075 44.952 45.100 -0.122 0.000 0.928 25 G HN 0.953 nan 8.290 nan 0.000 0.572 26 G N -1.729 106.959 108.800 -0.186 0.000 2.341 26 G HA2 0.019 3.979 3.960 0.001 0.000 0.292 26 G HA3 0.019 3.979 3.960 0.001 0.000 0.292 26 G C 1.611 176.254 174.900 -0.428 0.000 1.021 26 G CA 2.001 46.843 45.100 -0.431 0.000 0.905 26 G HN 2.577 nan 8.290 nan 0.000 0.508 27 T N -2.447 111.975 114.554 -0.220 0.000 2.803 27 T HA -0.113 4.237 4.350 0.001 0.000 0.269 27 T C 1.386 176.024 174.700 -0.104 0.000 1.052 27 T CA 1.879 63.903 62.100 -0.127 0.000 1.136 27 T CB -0.112 68.729 68.868 -0.045 0.000 0.864 27 T HN 0.645 nan 8.240 nan 0.000 0.467 28 D N 0.154 120.487 120.400 -0.112 0.000 2.670 28 D HA 0.282 4.923 4.640 0.001 0.000 0.255 28 D C -0.069 176.170 176.300 -0.102 0.000 1.286 28 D CA -0.502 53.453 54.000 -0.076 0.000 0.830 28 D CB -0.151 40.628 40.800 -0.035 0.000 1.065 28 D HN 0.507 nan 8.370 nan 0.000 0.486 29 E N -0.543 119.530 120.200 -0.211 0.000 2.263 29 E HA 0.528 4.878 4.350 0.001 0.000 0.264 29 E C 0.527 176.977 176.600 -0.249 0.000 0.923 29 E CA -1.108 55.166 56.400 -0.211 0.000 0.802 29 E CB 1.702 31.244 29.700 -0.263 0.000 1.228 29 E HN 0.100 nan 8.360 nan 0.000 0.417 30 G N 0.922 109.676 108.800 -0.077 0.000 2.225 30 G HA2 -0.285 3.675 3.960 0.001 0.000 0.267 30 G HA3 -0.285 3.675 3.960 0.001 0.000 0.267 30 G C 0.886 175.785 174.900 -0.003 0.000 1.024 30 G CA 0.742 45.840 45.100 -0.005 0.000 0.784 30 G HN 1.163 nan 8.290 nan 0.000 0.507 31 G N -1.165 107.629 108.800 -0.010 0.000 2.179 31 G HA2 -0.295 3.665 3.960 0.001 0.000 0.260 31 G HA3 -0.295 3.665 3.960 0.001 0.000 0.260 31 G C 0.532 175.443 174.900 0.019 0.000 0.977 31 G CA 1.220 46.328 45.100 0.014 0.000 0.641 31 G HN 1.524 nan 8.290 nan 0.000 0.533 32 R N 1.520 122.009 120.500 -0.018 0.000 2.522 32 R HA 0.429 4.769 4.340 0.001 0.000 0.284 32 R C 0.917 177.235 176.300 0.031 0.000 1.032 32 R CA 0.849 56.958 56.100 0.015 0.000 1.049 32 R CB 0.182 30.451 30.300 -0.051 0.000 0.956 32 R HN 0.377 nan 8.270 nan 0.000 0.422 33 T N 2.230 116.832 114.554 0.081 0.000 2.936 33 T HA 0.471 4.821 4.350 0.001 0.000 0.282 33 T C -2.512 172.245 174.700 0.094 0.000 1.003 33 T CA -2.264 59.886 62.100 0.084 0.000 1.005 33 T CB 1.624 70.563 68.868 0.118 0.000 1.097 33 T HN 0.412 nan 8.240 nan 0.000 0.532 34 P HA 0.182 nan 4.420 nan 0.000 0.265 34 P C -0.159 177.175 177.300 0.056 0.000 1.193 34 P CA -0.113 63.033 63.100 0.076 0.000 0.765 34 P CB 0.436 32.170 31.700 0.057 0.000 0.823 35 S N 2.876 118.614 115.700 0.063 0.000 2.730 35 S HA 0.309 4.779 4.470 0.001 0.000 0.284 35 S C 1.497 176.082 174.600 -0.025 0.000 1.153 35 S CA -0.703 57.504 58.200 0.012 0.000 0.995 35 S CB 0.302 63.543 63.200 0.067 0.000 1.058 35 S HN 0.473 nan 8.310 nan 0.000 0.552 36 I N -2.410 118.121 120.570 -0.065 0.000 2.361 36 I HA -0.020 4.151 4.170 0.001 0.000 0.251 36 I C 1.625 177.654 176.117 -0.147 0.000 1.133 36 I CA 1.158 62.376 61.300 -0.136 0.000 1.413 36 I CB -0.511 37.357 38.000 -0.220 0.000 1.073 36 I HN 0.629 nan 8.210 nan 0.000 0.424 37 W N 2.374 123.563 121.300 -0.184 0.000 2.519 37 W HA -0.061 4.599 4.660 0.001 0.000 0.266 37 W C 1.854 178.358 176.519 -0.026 0.000 1.253 37 W CA 1.319 58.584 57.345 -0.133 0.000 1.274 37 W CB -0.361 28.822 29.460 -0.462 0.000 1.114 37 W HN 0.245 nan 8.180 nan 0.000 0.596 38 D N -1.493 118.980 120.400 0.121 0.000 2.224 38 D HA -0.124 4.516 4.640 0.001 0.000 0.205 38 D C 2.044 178.410 176.300 0.111 0.000 0.965 38 D CA 1.697 55.803 54.000 0.177 0.000 0.852 38 D CB -0.503 40.392 40.800 0.159 0.000 0.947 38 D HN 0.003 nan 8.370 nan 0.000 0.494 39 T N -0.083 114.511 114.554 0.066 0.000 2.852 39 T HA -0.052 4.298 4.350 0.001 0.000 0.256 39 T C 1.577 176.305 174.700 0.046 0.000 1.038 39 T CA 0.217 62.337 62.100 0.034 0.000 1.141 39 T CB -0.466 68.400 68.868 -0.004 0.000 0.869 39 T HN 0.074 nan 8.240 nan 0.000 0.439 40 F N 2.614 122.477 119.950 -0.146 0.000 2.091 40 F HA -0.220 4.307 4.527 0.001 0.000 0.299 40 F C 2.555 178.320 175.800 -0.059 0.000 1.103 40 F CA 1.190 59.067 58.000 -0.206 0.000 1.228 40 F CB -0.781 37.916 39.000 -0.505 0.000 0.984 40 F HN 0.393 nan 8.300 nan 0.000 0.477 41 c N -0.041 118.620 118.600 0.101 0.000 2.430 41 c HA -0.081 4.489 4.570 0.001 0.000 0.288 41 c C 2.226 176.311 174.090 -0.009 0.000 1.448 41 c CA 0.710 57.106 56.329 0.112 0.000 1.784 41 c CB -1.815 40.887 42.510 0.320 0.000 1.776 41 c HN 0.612 nan 8.230 nan 0.000 0.547 42 Q N 0.389 120.166 119.800 -0.038 0.000 2.424 42 Q HA 0.331 4.671 4.340 0.001 0.000 0.204 42 Q C 0.314 176.258 176.000 -0.094 0.000 0.933 42 Q CA 0.174 55.952 55.803 -0.042 0.000 0.929 42 Q CB 0.156 28.886 28.738 -0.014 0.000 1.037 42 Q HN 0.731 nan 8.270 nan 0.000 0.511 43 I N 3.087 123.549 120.570 -0.180 0.000 2.452 43 I HA 0.085 4.256 4.170 0.001 0.000 0.287 43 I C -2.142 173.864 176.117 -0.184 0.000 1.079 43 I CA -2.098 59.088 61.300 -0.189 0.000 1.387 43 I CB 0.587 38.432 38.000 -0.258 0.000 1.404 43 I HN -0.168 nan 8.210 nan 0.000 0.522 44 P HA 0.009 nan 4.420 nan 0.000 0.261 44 P C 0.802 178.034 177.300 -0.113 0.000 1.183 44 P CA 0.684 63.726 63.100 -0.096 0.000 0.761 44 P CB 0.482 32.142 31.700 -0.067 0.000 0.785 45 G N 2.824 111.561 108.800 -0.105 0.000 2.176 45 G HA2 -0.253 3.708 3.960 0.001 0.000 0.253 45 G HA3 -0.253 3.708 3.960 0.001 0.000 0.253 45 G C 1.214 176.028 174.900 -0.143 0.000 0.979 45 G CA -0.061 44.976 45.100 -0.105 0.000 0.641 45 G HN 0.441 nan 8.290 nan 0.000 0.530 46 K N -0.471 119.793 120.400 -0.228 0.000 2.211 46 K HA 0.356 4.677 4.320 0.001 0.000 0.201 46 K C 0.933 177.427 176.600 -0.177 0.000 1.052 46 K CA 0.997 57.078 56.287 -0.342 0.000 0.973 46 K CB 0.414 32.374 32.500 -0.901 0.000 0.766 46 K HN 0.464 nan 8.250 nan 0.000 0.466 47 V N 2.083 121.940 119.914 -0.095 0.000 2.638 47 V HA 0.321 4.442 4.120 0.001 0.000 0.306 47 V C 0.172 176.281 176.094 0.025 0.000 1.052 47 V CA -1.072 61.257 62.300 0.049 0.000 0.885 47 V CB 2.136 34.092 31.823 0.222 0.000 0.999 47 V HN 0.021 nan 8.190 nan 0.000 0.424 48 I N 3.893 124.464 120.570 0.002 0.000 2.906 48 I HA 0.124 4.294 4.170 0.001 0.000 0.302 48 I C 1.609 177.763 176.117 0.061 0.000 1.220 48 I CA 1.776 63.083 61.300 0.012 0.000 1.441 48 I CB 0.092 38.108 38.000 0.026 0.000 1.336 48 I HN 1.045 nan 8.210 nan 0.000 0.565 49 G N 4.528 113.356 108.800 0.047 0.000 2.180 49 G HA2 -0.256 3.705 3.960 0.001 0.000 0.263 49 G HA3 -0.256 3.705 3.960 0.001 0.000 0.263 49 G C 1.057 176.000 174.900 0.072 0.000 0.989 49 G CA 0.605 45.742 45.100 0.061 0.000 0.692 49 G HN 1.735 nan 8.290 nan 0.000 0.526 50 G N -1.011 107.828 108.800 0.065 0.000 2.168 50 G HA2 -0.275 3.685 3.960 0.001 0.000 0.257 50 G HA3 -0.275 3.685 3.960 0.001 0.000 0.257 50 G C 0.193 175.174 174.900 0.135 0.000 0.997 50 G CA 0.771 45.912 45.100 0.068 0.000 0.708 50 G HN 0.885 nan 8.290 nan 0.000 0.520 51 D N -0.415 120.111 120.400 0.211 0.000 2.449 51 D HA 0.433 5.073 4.640 0.001 0.000 0.236 51 D C 0.824 177.350 176.300 0.378 0.000 1.149 51 D CA 0.416 54.617 54.000 0.335 0.000 0.878 51 D CB 1.026 42.088 40.800 0.436 0.000 1.198 51 D HN 0.249 nan 8.370 nan 0.000 0.446 52 c N 0.033 118.765 118.600 0.222 0.000 2.973 52 c HA 0.640 5.210 4.570 0.001 0.000 0.329 52 c C 1.636 175.444 174.090 -0.469 0.000 1.327 52 c CA -0.661 55.635 56.329 -0.055 0.000 1.632 52 c CB 1.754 44.284 42.510 0.033 0.000 2.098 52 c HN 0.696 nan 8.230 nan 0.000 0.469 53 G N 0.188 108.604 108.800 -0.640 0.000 3.262 53 G HA2 0.084 4.044 3.960 0.001 0.000 0.228 53 G HA3 0.084 4.044 3.960 0.001 0.000 0.228 53 G C -0.053 174.533 174.900 -0.523 0.000 1.197 53 G CA 0.322 44.800 45.100 -1.037 0.000 0.819 53 G HN 0.742 nan 8.290 nan 0.000 0.531 54 D N 0.454 120.715 120.400 -0.231 0.000 2.382 54 D HA 0.257 4.897 4.640 0.001 0.000 0.259 54 D C 1.520 177.748 176.300 -0.120 0.000 1.224 54 D CA 0.271 54.193 54.000 -0.131 0.000 0.894 54 D CB 1.031 41.794 40.800 -0.062 0.000 1.127 54 D HN -0.012 nan 8.370 nan 0.000 0.487 55 V N 3.340 123.186 119.914 -0.114 0.000 0.508 55 V HA -0.424 3.697 4.120 0.001 0.000 0.092 55 V C 1.658 177.712 176.094 -0.066 0.000 2.282 55 V CA 2.447 64.702 62.300 -0.076 0.000 3.591 55 V CB -2.046 29.730 31.823 -0.078 0.000 0.878 55 V HN 1.117 nan 8.190 nan 0.000 0.919 56 A N -1.542 121.240 122.820 -0.065 0.000 5.391 56 A HA -0.439 3.881 4.320 0.001 0.000 0.315 56 A C 1.309 178.969 177.584 0.126 0.000 1.874 56 A CA 3.107 55.183 52.037 0.065 0.000 0.714 56 A CB -1.965 17.028 19.000 -0.012 0.000 1.335 56 A HN 1.849 nan 8.150 nan 0.000 0.382 57 C N -0.014 119.383 119.300 0.160 0.000 2.618 57 C HA 0.432 4.892 4.460 0.001 0.000 0.264 57 C C 1.105 176.107 174.990 0.019 0.000 1.334 57 C CA 1.126 60.223 59.018 0.132 0.000 1.731 57 C CB -0.936 26.881 27.740 0.128 0.000 1.852 57 C HN 1.174 nan 8.230 nan 0.000 0.566 58 D N 0.249 120.662 120.400 0.022 0.000 2.800 58 D HA -0.241 4.400 4.640 0.001 0.000 0.232 58 D C 0.877 177.204 176.300 0.044 0.000 1.137 58 D CA 0.883 54.879 54.000 -0.007 0.000 0.718 58 D CB -1.830 38.862 40.800 -0.180 0.000 1.084 58 D HN 0.709 nan 8.370 nan 0.000 0.432 59 H N -0.818 118.299 119.070 0.079 0.000 2.489 59 H HA -0.169 4.387 4.556 0.001 0.000 0.295 59 H C 1.764 177.271 175.328 0.299 0.000 1.082 59 H CA 1.520 57.689 56.048 0.203 0.000 1.295 59 H CB -0.254 29.642 29.762 0.222 0.000 1.380 59 H HN 0.462 nan 8.280 nan 0.000 0.548 60 F N 0.968 120.915 119.950 -0.005 0.000 2.202 60 F HA -0.186 4.342 4.527 0.001 0.000 0.301 60 F C 1.557 177.229 175.800 -0.214 0.000 1.082 60 F CA 1.880 59.651 58.000 -0.382 0.000 1.313 60 F CB -0.205 38.395 39.000 -0.665 0.000 1.024 60 F HN 0.249 nan 8.300 nan 0.000 0.495 61 H N -3.410 115.693 119.070 0.055 0.000 2.681 61 H HA 0.208 4.765 4.556 0.001 0.000 0.268 61 H C 0.995 176.471 175.328 0.246 0.000 0.967 61 H CA 0.823 56.925 56.048 0.090 0.000 1.233 61 H CB -0.069 29.768 29.762 0.125 0.000 1.445 61 H HN 0.354 nan 8.280 nan 0.000 0.494 62 H N 0.289 119.416 119.070 0.096 0.000 2.520 62 H HA 0.025 4.581 4.556 0.001 0.000 0.284 62 H C 0.887 176.118 175.328 -0.162 0.000 1.037 62 H CA -0.055 55.973 56.048 -0.033 0.000 1.168 62 H CB 0.227 30.003 29.762 0.023 0.000 1.497 62 H HN 0.390 nan 8.280 nan 0.000 0.547 63 F N 1.482 121.272 119.950 -0.267 0.000 2.126 63 F HA -0.124 4.403 4.527 0.001 0.000 0.299 63 F C 2.099 177.764 175.800 -0.225 0.000 1.096 63 F CA 1.031 58.706 58.000 -0.542 0.000 1.255 63 F CB -0.262 38.341 39.000 -0.661 0.000 0.997 63 F HN -0.143 nan 8.300 nan 0.000 0.479 64 K N 0.594 120.333 120.400 -1.102 0.000 2.063 64 K HA -0.205 4.115 4.320 0.001 0.000 0.208 64 K C 1.910 178.312 176.600 -0.329 0.000 1.048 64 K CA 2.042 57.892 56.287 -0.729 0.000 0.928 64 K CB -0.187 31.860 32.500 -0.757 0.000 0.713 64 K HN 0.548 nan 8.250 nan 0.000 0.442 65 E N 0.353 120.396 120.200 -0.261 0.000 2.046 65 E HA -0.153 4.198 4.350 0.001 0.000 0.190 65 E C 1.756 178.329 176.600 -0.045 0.000 0.982 65 E CA 1.078 57.396 56.400 -0.137 0.000 0.800 65 E CB -0.048 29.572 29.700 -0.133 0.000 0.756 65 E HN 0.297 nan 8.360 nan 0.000 0.449 66 D N 0.842 121.249 120.400 0.011 0.000 2.104 66 D HA -0.161 4.480 4.640 0.001 0.000 0.194 66 D C 2.297 178.589 176.300 -0.013 0.000 0.994 66 D CA 1.758 55.847 54.000 0.148 0.000 0.830 66 D CB -0.345 40.640 40.800 0.308 0.000 0.959 66 D HN 0.209 nan 8.370 nan 0.000 0.452 67 V N -0.918 118.931 119.914 -0.109 0.000 2.343 67 V HA -0.234 3.887 4.120 0.001 0.000 0.247 67 V C 2.258 178.266 176.094 -0.145 0.000 1.051 67 V CA 1.486 63.657 62.300 -0.214 0.000 1.036 67 V CB -0.951 30.785 31.823 -0.145 0.000 0.654 67 V HN 0.059 nan 8.190 nan 0.000 0.451 68 Q N -0.189 119.556 119.800 -0.092 0.000 2.084 68 Q HA -0.088 4.253 4.340 0.001 0.000 0.202 68 Q C 2.340 178.335 176.000 -0.009 0.000 0.978 68 Q CA 2.130 57.899 55.803 -0.057 0.000 0.844 68 Q CB -0.252 28.447 28.738 -0.065 0.000 0.898 68 Q HN 0.697 nan 8.270 nan 0.000 0.426 69 L N 0.072 121.317 121.223 0.036 0.000 2.191 69 L HA -0.202 4.138 4.340 0.001 0.000 0.212 69 L C 2.132 179.128 176.870 0.211 0.000 1.103 69 L CA 0.767 55.693 54.840 0.143 0.000 0.769 69 L CB -0.002 42.196 42.059 0.233 0.000 0.908 69 L HN 0.398 nan 8.230 nan 0.000 0.438 70 M N -0.755 118.857 119.600 0.021 0.000 2.077 70 M HA -0.237 4.244 4.480 0.001 0.000 0.261 70 M C 2.249 178.610 176.300 0.101 0.000 1.070 70 M CA 1.656 56.896 55.300 -0.099 0.000 1.125 70 M CB -0.311 31.992 32.600 -0.495 0.000 1.339 70 M HN 0.019 nan 8.290 nan 0.000 0.409 71 K N 1.359 121.773 120.400 0.023 0.000 2.015 71 K HA -0.262 4.058 4.320 0.001 0.000 0.216 71 K C 1.861 178.488 176.600 0.046 0.000 1.052 71 K CA 2.420 58.726 56.287 0.032 0.000 0.937 71 K CB -0.433 32.066 32.500 -0.002 0.000 0.719 71 K HN 0.443 nan 8.250 nan 0.000 0.446 72 Q N -0.151 119.677 119.800 0.048 0.000 2.291 72 Q HA -0.101 4.240 4.340 0.001 0.000 0.206 72 Q C 1.631 177.665 176.000 0.057 0.000 0.976 72 Q CA 1.355 57.181 55.803 0.039 0.000 0.875 72 Q CB -0.362 28.397 28.738 0.035 0.000 0.927 72 Q HN 0.296 nan 8.270 nan 0.000 0.450 73 L N -0.261 121.040 121.223 0.131 0.000 2.554 73 L HA 0.306 4.646 4.340 0.001 0.000 0.226 73 L C 1.263 178.116 176.870 -0.029 0.000 1.137 73 L CA 1.604 56.543 54.840 0.165 0.000 0.863 73 L CB -0.236 42.099 42.059 0.460 0.000 0.985 73 L HN 0.569 nan 8.230 nan 0.000 0.451 74 G N -2.274 106.493 108.800 -0.055 0.000 2.176 74 G HA2 -0.274 3.686 3.960 0.001 0.000 0.232 74 G HA3 -0.274 3.686 3.960 0.001 0.000 0.232 74 G C 0.275 175.029 174.900 -0.242 0.000 0.986 74 G CA -0.144 44.843 45.100 -0.190 0.000 0.643 74 G HN 0.159 nan 8.290 nan 0.000 0.522 75 F N -0.257 119.731 119.950 0.062 0.000 2.429 75 F HA 0.600 5.127 4.527 0.001 0.000 0.348 75 F C 1.210 177.033 175.800 0.038 0.000 1.109 75 F CA -0.230 57.821 58.000 0.084 0.000 1.232 75 F CB 1.438 40.471 39.000 0.056 0.000 1.157 75 F HN 0.018 nan 8.300 nan 0.000 0.564 76 L N 2.405 123.767 121.223 0.232 0.000 2.672 76 L HA 0.271 4.612 4.340 0.001 0.000 0.236 76 L C -0.199 176.600 176.870 -0.118 0.000 1.092 76 L CA 0.883 55.739 54.840 0.027 0.000 0.887 76 L CB -0.280 41.758 42.059 -0.035 0.000 1.168 76 L HN 0.446 nan 8.230 nan 0.000 0.502 77 H N -0.838 118.340 119.070 0.181 0.000 2.572 77 H HA 0.387 4.943 4.556 0.001 0.000 0.359 77 H C -1.751 173.760 175.328 0.305 0.000 1.134 77 H CA -0.548 55.605 56.048 0.176 0.000 1.187 77 H CB 1.841 31.580 29.762 -0.038 0.000 1.597 77 H HN -0.054 nan 8.280 nan 0.000 0.524 78 Y N 2.545 123.034 120.300 0.315 0.000 2.331 78 Y HA 0.256 4.806 4.550 0.001 0.000 0.326 78 Y C -0.818 175.258 175.900 0.294 0.000 1.020 78 Y CA -0.896 57.340 58.100 0.226 0.000 1.136 78 Y CB 1.048 39.545 38.460 0.062 0.000 1.157 78 Y HN 0.554 nan 8.280 nan 0.000 0.444 79 R N 7.074 127.459 120.500 -0.191 0.000 2.229 79 R HA 0.560 4.900 4.340 0.001 0.000 0.328 79 R C -1.511 174.464 176.300 -0.540 0.000 1.009 79 R CA -0.315 55.549 56.100 -0.395 0.000 0.864 79 R CB 0.418 30.431 30.300 -0.478 0.000 1.085 79 R HN 0.579 nan 8.270 nan 0.000 0.453 80 F N 0.795 120.378 119.950 -0.611 0.000 2.691 80 F HA 0.705 5.232 4.527 0.001 0.000 0.334 80 F C -0.882 174.808 175.800 -0.182 0.000 1.107 80 F CA -1.180 56.556 58.000 -0.440 0.000 0.991 80 F CB 1.224 39.962 39.000 -0.436 0.000 1.400 80 F HN 0.408 nan 8.300 nan 0.000 0.503 81 S N 0.226 115.946 115.700 0.032 0.000 2.599 81 S HA 0.828 5.298 4.470 0.001 0.000 0.287 81 S C -1.623 173.061 174.600 0.140 0.000 1.105 81 S CA -0.680 57.505 58.200 -0.024 0.000 0.899 81 S CB 1.655 64.891 63.200 0.062 0.000 1.100 81 S HN 0.761 nan 8.310 nan 0.000 0.482 82 V N 1.897 121.827 119.914 0.027 0.000 2.427 82 V HA 0.706 4.826 4.120 0.001 0.000 0.286 82 V C 0.617 176.864 176.094 0.255 0.000 1.034 82 V CA -0.528 61.705 62.300 -0.111 0.000 0.893 82 V CB 1.180 32.851 31.823 -0.253 0.000 0.982 82 V HN 1.171 nan 8.190 nan 0.000 0.452 83 A N 5.072 128.152 122.820 0.434 0.000 2.410 83 A HA 0.160 4.480 4.320 0.001 0.000 0.292 83 A C 0.701 178.552 177.584 0.446 0.000 1.232 83 A CA -0.317 51.992 52.037 0.453 0.000 0.893 83 A CB -0.259 19.023 19.000 0.470 0.000 1.131 83 A HN 1.021 nan 8.150 nan 0.000 0.530 84 W N 5.006 126.353 121.300 0.078 0.000 2.321 84 W HA -0.090 4.571 4.660 0.001 0.000 0.306 84 W C -1.573 174.962 176.519 0.028 0.000 1.217 84 W CA 1.930 59.142 57.345 -0.222 0.000 1.257 84 W CB -1.479 27.749 29.460 -0.387 0.000 1.145 84 W HN 0.550 nan 8.180 nan 0.000 0.509 85 P HA -0.129 nan 4.420 nan 0.000 0.225 85 P C 1.635 179.099 177.300 0.273 0.000 1.148 85 P CA 1.940 65.178 63.100 0.231 0.000 0.779 85 P CB -0.268 31.529 31.700 0.161 0.000 0.780 86 R N -0.961 119.735 120.500 0.327 0.000 2.246 86 R HA 0.067 4.407 4.340 0.001 0.000 0.199 86 R C 1.366 177.887 176.300 0.369 0.000 0.984 86 R CA 0.680 56.967 56.100 0.312 0.000 1.015 86 R CB -0.014 30.512 30.300 0.377 0.000 0.930 86 R HN 0.139 nan 8.270 nan 0.000 0.475 87 I N -0.475 120.364 120.570 0.449 0.000 3.039 87 I HA 0.079 4.250 4.170 0.001 0.000 0.270 87 I C 0.561 176.933 176.117 0.425 0.000 1.150 87 I CA 0.689 62.261 61.300 0.454 0.000 1.448 87 I CB 0.014 38.362 38.000 0.581 0.000 1.197 87 I HN 0.007 nan 8.210 nan 0.000 0.450 88 M N 3.355 123.273 119.600 0.529 0.000 2.634 88 M HA 0.292 4.772 4.480 0.001 0.000 0.211 88 M C -1.786 174.824 176.300 0.517 0.000 1.019 88 M CA -2.151 53.470 55.300 0.535 0.000 0.834 88 M CB 0.115 33.197 32.600 0.804 0.000 1.376 88 M HN -0.113 nan 8.290 nan 0.000 0.465 89 P HA -0.003 nan 4.420 nan 0.000 0.226 89 P C 0.148 177.390 177.300 -0.097 0.000 1.146 89 P CA 0.874 64.096 63.100 0.203 0.000 0.773 89 P CB 0.652 32.411 31.700 0.099 0.000 0.772 90 A N -1.163 121.397 122.820 -0.433 0.000 2.581 90 A HA 0.642 4.962 4.320 0.001 0.000 0.290 90 A C -1.118 175.640 177.584 -1.376 0.000 1.119 90 A CA -0.364 50.891 52.037 -1.305 0.000 0.670 90 A CB 0.424 19.034 19.000 -0.650 0.000 1.280 90 A HN 0.021 nan 8.150 nan 0.000 0.425 91 A N 0.219 122.080 122.820 -1.598 0.000 2.537 91 A HA 0.494 4.814 4.320 0.001 0.000 0.260 91 A C 1.344 178.773 177.584 -0.259 0.000 1.082 91 A CA 1.031 52.590 52.037 -0.797 0.000 0.765 91 A CB -1.270 17.497 19.000 -0.387 0.000 1.019 91 A HN 2.764 nan 8.150 nan 0.000 0.507 92 G N 2.275 111.072 108.800 -0.006 0.000 2.220 92 G HA2 -0.028 3.932 3.960 0.001 0.000 0.248 92 G HA3 -0.028 3.932 3.960 0.001 0.000 0.248 92 G C 0.110 175.012 174.900 0.004 0.000 0.791 92 G CA 0.737 45.871 45.100 0.058 0.000 1.197 92 G HN 1.891 nan 8.290 nan 0.000 0.336 93 I N -0.682 119.905 120.570 0.029 0.000 5.061 93 I HA 0.340 4.510 4.170 0.001 0.000 0.336 93 I C 0.979 177.132 176.117 0.059 0.000 1.247 93 I CA -0.866 60.443 61.300 0.015 0.000 1.418 93 I CB -0.870 37.108 38.000 -0.035 0.000 1.467 93 I HN 0.623 nan 8.210 nan 0.000 0.510 94 I N 3.552 124.188 120.570 0.109 0.000 8.240 94 I HA -0.306 3.865 4.170 0.001 0.000 0.126 94 I C 0.021 176.206 176.117 0.113 0.000 1.791 94 I CA 0.704 62.080 61.300 0.127 0.000 2.143 94 I CB -0.919 37.136 38.000 0.092 0.000 3.682 94 I HN 0.642 nan 8.210 nan 0.000 0.201 95 N N 4.982 123.771 118.700 0.148 0.000 2.469 95 N HA 0.118 4.859 4.740 0.001 0.000 0.239 95 N C 1.111 176.707 175.510 0.144 0.000 1.053 95 N CA -0.433 52.698 53.050 0.135 0.000 0.937 95 N CB 0.827 39.406 38.487 0.153 0.000 1.163 95 N HN 0.573 nan 8.380 nan 0.000 0.509 96 E N 2.898 123.165 120.200 0.110 0.000 2.130 96 E HA -0.279 4.072 4.350 0.001 0.000 0.196 96 E C 1.372 178.048 176.600 0.126 0.000 0.998 96 E CA 1.651 58.116 56.400 0.108 0.000 0.806 96 E CB 0.058 29.807 29.700 0.082 0.000 0.738 96 E HN 0.759 nan 8.360 nan 0.000 0.459 97 E N -1.317 118.953 120.200 0.116 0.000 2.204 97 E HA -0.122 4.228 4.350 0.001 0.000 0.195 97 E C 1.797 178.492 176.600 0.157 0.000 0.990 97 E CA 1.254 57.723 56.400 0.114 0.000 0.821 97 E CB -0.423 29.336 29.700 0.098 0.000 0.750 97 E HN 0.395 nan 8.360 nan 0.000 0.477 98 G N 0.201 109.124 108.800 0.205 0.000 2.441 98 G HA2 -0.136 3.824 3.960 0.001 0.000 0.212 98 G HA3 -0.136 3.824 3.960 0.001 0.000 0.212 98 G C 1.458 176.607 174.900 0.415 0.000 1.164 98 G CA 0.056 45.339 45.100 0.306 0.000 0.811 98 G HN 0.192 nan 8.290 nan 0.000 0.535 99 L N 0.222 121.656 121.223 0.352 0.000 2.191 99 L HA 0.026 4.367 4.340 0.001 0.000 0.212 99 L C 2.765 179.853 176.870 0.363 0.000 1.103 99 L CA 0.401 55.473 54.840 0.387 0.000 0.769 99 L CB -0.170 42.007 42.059 0.195 0.000 0.908 99 L HN 0.201 nan 8.230 nan 0.000 0.438 100 L N -1.767 119.592 121.223 0.227 0.000 2.109 100 L HA -0.216 4.124 4.340 0.001 0.000 0.207 100 L C 2.475 179.308 176.870 -0.062 0.000 1.086 100 L CA 0.893 55.800 54.840 0.112 0.000 0.760 100 L CB -0.503 41.572 42.059 0.026 0.000 0.910 100 L HN 0.202 nan 8.230 nan 0.000 0.437 101 F N 0.319 120.150 119.950 -0.198 0.000 2.126 101 F HA -0.287 4.240 4.527 0.001 0.000 0.299 101 F C 2.223 177.748 175.800 -0.458 0.000 1.096 101 F CA 1.576 59.308 58.000 -0.446 0.000 1.255 101 F CB -0.530 38.233 39.000 -0.394 0.000 0.997 101 F HN -0.016 nan 8.300 nan 0.000 0.479 102 Y N 0.392 120.529 120.300 -0.273 0.000 2.373 102 Y HA -0.089 4.461 4.550 0.001 0.000 0.293 102 Y C 2.520 178.293 175.900 -0.212 0.000 1.129 102 Y CA 1.421 59.312 58.100 -0.348 0.000 1.226 102 Y CB -0.897 37.571 38.460 0.013 0.000 1.000 102 Y HN 0.236 nan 8.280 nan 0.000 0.549 103 E N -0.399 119.921 120.200 0.200 0.000 2.031 103 E HA -0.213 4.138 4.350 0.001 0.000 0.193 103 E C 1.867 178.582 176.600 0.193 0.000 0.994 103 E CA 1.536 58.121 56.400 0.309 0.000 0.800 103 E CB -0.244 29.718 29.700 0.437 0.000 0.752 103 E HN 0.606 nan 8.360 nan 0.000 0.447 104 H N -0.381 118.656 119.070 -0.055 0.000 2.387 104 H HA -0.145 4.412 4.556 0.001 0.000 0.299 104 H C 2.312 177.620 175.328 -0.034 0.000 1.099 104 H CA 0.878 56.917 56.048 -0.015 0.000 1.315 104 H CB 0.023 29.805 29.762 0.033 0.000 1.380 104 H HN 0.216 nan 8.280 nan 0.000 0.513 105 L N 1.165 122.236 121.223 -0.254 0.000 2.046 105 L HA -0.145 4.196 4.340 0.001 0.000 0.208 105 L C 2.076 178.872 176.870 -0.123 0.000 1.077 105 L CA 1.350 56.007 54.840 -0.304 0.000 0.747 105 L CB -0.583 41.023 42.059 -0.755 0.000 0.896 105 L HN 0.176 nan 8.230 nan 0.000 0.432 106 L N -0.558 120.590 121.223 -0.126 0.000 2.141 106 L HA -0.170 4.170 4.340 0.001 0.000 0.209 106 L C 2.176 179.047 176.870 0.002 0.000 1.094 106 L CA 0.998 55.797 54.840 -0.068 0.000 0.763 106 L CB -0.785 41.231 42.059 -0.072 0.000 0.908 106 L HN 0.285 nan 8.230 nan 0.000 0.437 107 D N -0.121 120.298 120.400 0.032 0.000 2.097 107 D HA -0.196 4.444 4.640 0.001 0.000 0.195 107 D C 2.138 178.450 176.300 0.021 0.000 0.989 107 D CA 1.059 55.078 54.000 0.031 0.000 0.827 107 D CB 0.012 40.826 40.800 0.024 0.000 0.966 107 D HN 0.147 nan 8.370 nan 0.000 0.456 108 E N 0.144 120.366 120.200 0.037 0.000 2.072 108 E HA -0.084 4.266 4.350 0.001 0.000 0.191 108 E C 2.165 178.760 176.600 -0.008 0.000 0.985 108 E CA 0.233 56.638 56.400 0.009 0.000 0.801 108 E CB -0.177 29.540 29.700 0.028 0.000 0.750 108 E HN 0.182 nan 8.360 nan 0.000 0.452 109 I N 0.942 121.511 120.570 -0.001 0.000 2.118 109 I HA -0.276 3.894 4.170 0.001 0.000 0.241 109 I C 2.010 178.135 176.117 0.014 0.000 1.070 109 I CA 1.634 62.938 61.300 0.007 0.000 1.327 109 I CB -1.053 36.968 38.000 0.034 0.000 1.034 109 I HN 0.239 nan 8.210 nan 0.000 0.405 110 E N 0.310 120.521 120.200 0.018 0.000 2.072 110 E HA -0.201 4.150 4.350 0.001 0.000 0.191 110 E C 2.231 178.836 176.600 0.009 0.000 0.985 110 E CA 0.676 57.088 56.400 0.020 0.000 0.801 110 E CB -0.143 29.574 29.700 0.028 0.000 0.750 110 E HN 0.212 nan 8.360 nan 0.000 0.452 111 L N 0.567 121.791 121.223 0.001 0.000 2.079 111 L HA -0.185 4.156 4.340 0.001 0.000 0.210 111 L C 2.144 179.006 176.870 -0.013 0.000 1.081 111 L CA 1.703 56.538 54.840 -0.008 0.000 0.752 111 L CB -0.309 41.740 42.059 -0.018 0.000 0.896 111 L HN 0.088 nan 8.230 nan 0.000 0.433 112 A N -1.500 121.309 122.820 -0.017 0.000 2.123 112 A HA 0.332 4.653 4.320 0.001 0.000 0.214 112 A C 1.605 179.183 177.584 -0.010 0.000 1.152 112 A CA 0.744 52.769 52.037 -0.021 0.000 0.728 112 A CB -0.566 18.413 19.000 -0.035 0.000 0.814 112 A HN 0.627 nan 8.150 nan 0.000 0.464 113 G N -1.593 107.205 108.800 -0.003 0.000 2.165 113 G HA2 -0.103 3.857 3.960 0.001 0.000 0.226 113 G HA3 -0.103 3.857 3.960 0.001 0.000 0.226 113 G C -0.352 174.547 174.900 -0.003 0.000 1.035 113 G CA 0.188 45.288 45.100 0.001 0.000 0.744 113 G HN 0.337 nan 8.290 nan 0.000 0.501 114 L N 0.139 121.365 121.223 0.005 0.000 2.332 114 L HA 0.743 5.083 4.340 0.001 0.000 0.269 114 L C 0.516 177.400 176.870 0.022 0.000 1.016 114 L CA -1.258 53.586 54.840 0.006 0.000 0.809 114 L CB 1.326 43.409 42.059 0.039 0.000 1.280 114 L HN 0.062 nan 8.230 nan 0.000 0.447 115 I N 3.724 124.285 120.570 -0.015 0.000 2.328 115 I HA 0.332 4.502 4.170 0.001 0.000 0.287 115 I C -2.228 174.022 176.117 0.222 0.000 1.012 115 I CA -2.235 59.105 61.300 0.067 0.000 1.195 115 I CB 0.955 38.925 38.000 -0.050 0.000 1.350 115 I HN 0.320 nan 8.210 nan 0.000 0.464 116 P HA 0.370 nan 4.420 nan 0.000 0.279 116 P C -0.917 176.488 177.300 0.175 0.000 1.252 116 P CA -0.753 62.507 63.100 0.266 0.000 0.811 116 P CB 2.102 33.979 31.700 0.295 0.000 1.035 117 M N 3.227 122.837 119.600 0.017 0.000 2.106 117 M HA 0.340 4.821 4.480 0.001 0.000 0.288 117 M C -1.700 174.270 176.300 -0.549 0.000 0.941 117 M CA -1.015 54.182 55.300 -0.171 0.000 0.934 117 M CB 1.127 33.587 32.600 -0.234 0.000 1.551 117 M HN 0.250 nan 8.290 nan 0.000 0.437 118 L N 5.447 126.260 121.223 -0.682 0.000 2.260 118 L HA 0.472 4.812 4.340 0.001 0.000 0.289 118 L C -0.603 175.978 176.870 -0.482 0.000 1.057 118 L CA 0.014 54.263 54.840 -0.985 0.000 0.811 118 L CB 1.293 42.819 42.059 -0.889 0.000 1.184 118 L HN 0.697 nan 8.230 nan 0.000 0.429 119 T N 6.185 120.478 114.554 -0.434 0.000 2.749 119 T HA 0.224 4.574 4.350 0.001 0.000 0.295 119 T C 1.401 176.108 174.700 0.013 0.000 0.936 119 T CA -0.362 61.671 62.100 -0.112 0.000 1.060 119 T CB 1.282 70.117 68.868 -0.055 0.000 0.904 119 T HN 0.566 nan 8.240 nan 0.000 0.500 120 L N 2.055 123.389 121.223 0.184 0.000 2.007 120 L HA 0.077 4.418 4.340 0.001 0.000 0.205 120 L C 0.469 177.658 176.870 0.532 0.000 1.073 120 L CA 1.144 56.183 54.840 0.332 0.000 0.744 120 L CB -0.064 42.236 42.059 0.401 0.000 0.898 120 L HN 0.592 nan 8.230 nan 0.000 0.435 121 Y N -0.508 120.024 120.300 0.386 0.000 2.328 121 Y HA 0.303 4.853 4.550 0.001 0.000 0.333 121 Y C -0.255 175.843 175.900 0.331 0.000 0.958 121 Y CA -1.041 57.319 58.100 0.434 0.000 1.167 121 Y CB 0.462 39.230 38.460 0.514 0.000 1.151 121 Y HN 0.017 nan 8.280 nan 0.000 0.470 122 H N 7.238 126.062 119.070 -0.410 0.000 2.551 122 H HA 0.157 4.713 4.556 0.001 0.000 0.238 122 H C -0.671 174.318 175.328 -0.564 0.000 1.345 122 H CA -0.360 55.369 56.048 -0.531 0.000 1.105 122 H CB -0.222 29.343 29.762 -0.328 0.000 1.805 122 H HN 0.957 nan 8.280 nan 0.000 0.553 123 W N 0.133 120.870 121.300 -0.938 0.000 1.628 123 W HA -0.223 4.437 4.660 0.001 0.000 0.245 123 W C 0.191 176.749 176.519 0.064 0.000 0.995 123 W CA 0.821 57.932 57.345 -0.391 0.000 0.424 123 W CB -2.234 27.066 29.460 -0.267 0.000 2.004 123 W HN 0.537 nan 8.180 nan 0.000 1.271 124 D N 1.032 121.580 120.400 0.247 0.000 3.057 124 D HA 0.354 4.994 4.640 0.001 0.000 0.246 124 D C 0.382 176.892 176.300 0.349 0.000 1.238 124 D CA -0.361 53.838 54.000 0.332 0.000 0.949 124 D CB -0.518 40.450 40.800 0.281 0.000 1.086 124 D HN 0.146 nan 8.370 nan 0.000 0.487 125 L N 0.851 122.327 121.223 0.422 0.000 2.490 125 L HA 0.218 4.559 4.340 0.001 0.000 0.274 125 L C -2.400 174.287 176.870 -0.306 0.000 1.201 125 L CA -1.071 53.801 54.840 0.053 0.000 0.869 125 L CB 0.290 42.354 42.059 0.008 0.000 1.123 125 L HN -0.075 nan 8.230 nan 0.000 0.484 126 P HA 0.012 nan 4.420 nan 0.000 0.267 126 P C -0.336 176.577 177.300 -0.645 0.000 1.209 126 P CA 0.039 62.718 63.100 -0.702 0.000 0.763 126 P CB 0.769 31.717 31.700 -1.253 0.000 0.816 127 Q N 5.120 124.740 119.800 -0.301 0.000 2.181 127 Q HA -0.169 4.172 4.340 0.001 0.000 0.205 127 Q C 1.501 177.386 176.000 -0.192 0.000 0.980 127 Q CA 1.901 57.581 55.803 -0.205 0.000 0.862 127 Q CB -0.625 28.075 28.738 -0.064 0.000 0.905 127 Q HN 0.657 nan 8.270 nan 0.000 0.429 128 W N -0.565 120.617 121.300 -0.197 0.000 2.421 128 W HA -0.073 4.588 4.660 0.001 0.000 0.270 128 W C 1.150 177.513 176.519 -0.261 0.000 1.233 128 W CA 0.475 57.705 57.345 -0.192 0.000 1.226 128 W CB -0.666 28.690 29.460 -0.174 0.000 1.121 128 W HN 0.142 nan 8.180 nan 0.000 0.579 129 I N 1.056 121.045 120.570 -0.969 0.000 2.480 129 I HA -0.199 3.971 4.170 0.001 0.000 0.251 129 I C 2.564 178.357 176.117 -0.539 0.000 1.124 129 I CA 1.683 62.379 61.300 -1.007 0.000 1.444 129 I CB -0.466 36.623 38.000 -1.517 0.000 1.098 129 I HN -0.101 nan 8.210 nan 0.000 0.428 130 E N 1.498 121.430 120.200 -0.447 0.000 2.204 130 E HA -0.222 4.128 4.350 0.001 0.000 0.194 130 E C 1.555 178.071 176.600 -0.139 0.000 0.989 130 E CA 1.327 57.565 56.400 -0.269 0.000 0.824 130 E CB -0.126 29.427 29.700 -0.244 0.000 0.756 130 E HN 0.341 nan 8.360 nan 0.000 0.477 131 D N 0.653 120.985 120.400 -0.113 0.000 2.144 131 D HA -0.147 4.494 4.640 0.001 0.000 0.199 131 D C 1.242 177.535 176.300 -0.012 0.000 0.984 131 D CA 1.074 55.055 54.000 -0.031 0.000 0.834 131 D CB -0.109 40.699 40.800 0.013 0.000 0.955 131 D HN 0.470 nan 8.370 nan 0.000 0.465 132 E N -0.525 119.657 120.200 -0.031 0.000 2.482 132 E HA 0.143 4.494 4.350 0.001 0.000 0.196 132 E C 1.232 177.829 176.600 -0.005 0.000 1.047 132 E CA 0.490 56.892 56.400 0.003 0.000 0.869 132 E CB 0.404 30.120 29.700 0.028 0.000 0.836 132 E HN 0.338 nan 8.360 nan 0.000 0.520 133 G N -0.129 108.655 108.800 -0.027 0.000 2.318 133 G HA2 -0.131 3.830 3.960 0.001 0.000 0.172 133 G HA3 -0.131 3.830 3.960 0.001 0.000 0.172 133 G C 0.746 175.627 174.900 -0.031 0.000 1.002 133 G CA -0.273 44.831 45.100 0.007 0.000 0.697 133 G HN 0.617 nan 8.290 nan 0.000 0.483 134 G N -0.170 108.541 108.800 -0.149 0.000 2.596 134 G HA2 -0.347 3.614 3.960 0.001 0.000 0.295 134 G HA3 -0.347 3.614 3.960 0.001 0.000 0.295 134 G C 0.873 175.588 174.900 -0.307 0.000 1.240 134 G CA 0.976 45.909 45.100 -0.279 0.000 0.985 134 G HN 0.990 nan 8.290 nan 0.000 0.555 135 W N 1.504 122.724 121.300 -0.134 0.000 2.721 135 W HA 0.200 4.860 4.660 0.001 0.000 0.245 135 W C 2.890 179.283 176.519 -0.209 0.000 1.276 135 W CA 1.417 58.638 57.345 -0.208 0.000 1.342 135 W CB -0.142 29.129 29.460 -0.315 0.000 1.135 135 W HN 0.749 nan 8.180 nan 0.000 0.654 136 T N -2.457 112.026 114.554 -0.119 0.000 3.148 136 T HA 0.030 4.380 4.350 0.001 0.000 0.253 136 T C 0.629 175.422 174.700 0.156 0.000 1.134 136 T CA 0.304 62.355 62.100 -0.081 0.000 1.051 136 T CB -0.039 68.759 68.868 -0.117 0.000 0.959 136 T HN -0.178 nan 8.240 nan 0.000 0.525 137 Q N 0.853 120.759 119.800 0.176 0.000 2.333 137 Q HA 0.444 4.784 4.340 0.001 0.000 0.267 137 Q C 0.706 176.662 176.000 -0.074 0.000 1.012 137 Q CA -0.692 55.179 55.803 0.114 0.000 0.824 137 Q CB 1.899 30.654 28.738 0.030 0.000 1.290 137 Q HN 0.198 nan 8.270 nan 0.000 0.449 138 R N 1.587 121.973 120.500 -0.189 0.000 2.103 138 R HA -0.175 4.166 4.340 0.001 0.000 0.242 138 R C 1.200 177.364 176.300 -0.226 0.000 1.142 138 R CA 1.412 57.242 56.100 -0.450 0.000 0.960 138 R CB 0.165 30.365 30.300 -0.166 0.000 0.858 138 R HN 0.703 nan 8.270 nan 0.000 0.439 139 E N -0.055 120.079 120.200 -0.111 0.000 2.219 139 E HA -0.158 4.193 4.350 0.001 0.000 0.198 139 E C 1.679 178.222 176.600 -0.095 0.000 0.998 139 E CA 1.542 57.883 56.400 -0.098 0.000 0.818 139 E CB -0.168 29.499 29.700 -0.054 0.000 0.741 139 E HN 0.329 nan 8.360 nan 0.000 0.477 140 T N 1.054 115.580 114.554 -0.047 0.000 2.881 140 T HA -0.093 4.258 4.350 0.001 0.000 0.270 140 T C 1.827 176.552 174.700 0.042 0.000 1.068 140 T CA 0.671 62.762 62.100 -0.014 0.000 1.131 140 T CB -0.094 68.600 68.868 -0.290 0.000 0.871 140 T HN 0.147 nan 8.240 nan 0.000 0.479 141 I N 0.629 121.203 120.570 0.008 0.000 2.394 141 I HA -0.149 4.021 4.170 0.001 0.000 0.251 141 I C 2.689 178.902 176.117 0.160 0.000 1.136 141 I CA 0.974 62.340 61.300 0.110 0.000 1.425 141 I CB -0.186 37.817 38.000 0.006 0.000 1.079 141 I HN 0.120 nan 8.210 nan 0.000 0.425 142 Q N -0.056 119.768 119.800 0.039 0.000 2.079 142 Q HA -0.170 4.170 4.340 0.001 0.000 0.200 142 Q C 2.203 178.261 176.000 0.097 0.000 0.974 142 Q CA 1.503 57.313 55.803 0.012 0.000 0.840 142 Q CB -0.218 28.450 28.738 -0.117 0.000 0.898 142 Q HN 0.496 nan 8.270 nan 0.000 0.430 143 H N -1.340 117.856 119.070 0.209 0.000 2.422 143 H HA -0.142 4.414 4.556 0.001 0.000 0.298 143 H C 1.749 177.361 175.328 0.474 0.000 1.098 143 H CA 1.374 57.622 56.048 0.333 0.000 1.315 143 H CB -0.365 29.548 29.762 0.251 0.000 1.382 143 H HN 0.302 nan 8.280 nan 0.000 0.523 144 F N 1.901 122.086 119.950 0.392 0.000 2.206 144 F HA -0.086 4.441 4.527 0.001 0.000 0.298 144 F C 2.515 178.353 175.800 0.064 0.000 1.090 144 F CA 1.255 59.332 58.000 0.128 0.000 1.323 144 F CB -0.010 39.080 39.000 0.149 0.000 1.028 144 F HN -0.098 nan 8.300 nan 0.000 0.492 145 K N -0.211 120.304 120.400 0.192 0.000 2.032 145 K HA -0.171 4.150 4.320 0.001 0.000 0.209 145 K C 1.944 178.502 176.600 -0.070 0.000 1.048 145 K CA 2.096 58.405 56.287 0.036 0.000 0.927 145 K CB -0.429 32.125 32.500 0.091 0.000 0.712 145 K HN 0.265 nan 8.250 nan 0.000 0.441 146 T N 0.232 114.812 114.554 0.044 0.000 2.622 146 T HA -0.229 4.121 4.350 0.001 0.000 0.266 146 T C 1.493 176.190 174.700 -0.005 0.000 1.047 146 T CA 1.764 63.905 62.100 0.067 0.000 1.159 146 T CB -0.619 68.375 68.868 0.210 0.000 0.863 146 T HN 0.369 nan 8.240 nan 0.000 0.422 147 Y N 2.324 122.522 120.300 -0.169 0.000 2.097 147 Y HA -0.129 4.421 4.550 0.001 0.000 0.282 147 Y C 2.555 178.190 175.900 -0.441 0.000 1.152 147 Y CA 1.076 58.964 58.100 -0.353 0.000 1.136 147 Y CB -1.006 36.937 38.460 -0.861 0.000 0.975 147 Y HN 0.176 nan 8.280 nan 0.000 0.498 148 A N -0.997 121.298 122.820 -0.875 0.000 1.933 148 A HA -0.190 4.130 4.320 0.001 0.000 0.218 148 A C 2.535 179.844 177.584 -0.459 0.000 1.175 148 A CA 1.946 53.487 52.037 -0.826 0.000 0.628 148 A CB -1.393 17.087 19.000 -0.868 0.000 0.814 148 A HN 0.535 nan 8.150 nan 0.000 0.444 149 S N -0.674 114.839 115.700 -0.313 0.000 2.343 149 S HA -0.135 4.335 4.470 0.001 0.000 0.219 149 S C 1.950 176.446 174.600 -0.174 0.000 1.033 149 S CA 1.582 59.662 58.200 -0.199 0.000 1.014 149 S CB -0.571 62.555 63.200 -0.124 0.000 0.915 149 S HN 0.314 nan 8.310 nan 0.000 0.435 150 V N 2.246 122.066 119.914 -0.157 0.000 2.250 150 V HA -0.239 3.882 4.120 0.001 0.000 0.250 150 V C 2.287 178.291 176.094 -0.151 0.000 1.060 150 V CA 2.284 64.512 62.300 -0.120 0.000 1.030 150 V CB -0.613 31.175 31.823 -0.058 0.000 0.643 150 V HN 0.533 nan 8.190 nan 0.000 0.445 151 I N -0.945 119.513 120.570 -0.186 0.000 2.394 151 I HA -0.271 3.899 4.170 0.001 0.000 0.251 151 I C 2.412 178.628 176.117 0.165 0.000 1.136 151 I CA 1.582 62.872 61.300 -0.017 0.000 1.425 151 I CB -0.184 37.763 38.000 -0.088 0.000 1.079 151 I HN 0.335 nan 8.210 nan 0.000 0.425 152 M N -0.374 119.229 119.600 0.005 0.000 2.254 152 M HA -0.157 4.324 4.480 0.001 0.000 0.265 152 M C 1.449 177.772 176.300 0.040 0.000 1.066 152 M CA 1.460 56.767 55.300 0.012 0.000 1.123 152 M CB -0.517 31.916 32.600 -0.278 0.000 1.388 152 M HN 0.137 nan 8.290 nan 0.000 0.425 153 D N 0.075 120.445 120.400 -0.050 0.000 2.162 153 D HA -0.078 4.562 4.640 0.001 0.000 0.205 153 D C 1.986 178.229 176.300 -0.096 0.000 0.964 153 D CA 0.939 54.904 54.000 -0.058 0.000 0.847 153 D CB -0.264 40.490 40.800 -0.077 0.000 0.988 153 D HN 0.070 nan 8.370 nan 0.000 0.480 154 R N -0.571 119.789 120.500 -0.233 0.000 2.189 154 R HA 0.022 4.363 4.340 0.001 0.000 0.223 154 R C 0.342 176.264 176.300 -0.629 0.000 1.092 154 R CA 0.981 56.780 56.100 -0.501 0.000 0.989 154 R CB -0.193 29.633 30.300 -0.792 0.000 0.876 154 R HN 0.181 nan 8.270 nan 0.000 0.457 155 F N -4.044 115.991 119.950 0.140 0.000 3.180 155 F HA 0.423 4.951 4.527 0.001 0.000 0.181 155 F C 1.848 177.785 175.800 0.228 0.000 1.611 155 F CA -0.454 57.649 58.000 0.172 0.000 0.961 155 F CB -0.365 38.742 39.000 0.180 0.000 1.911 155 F HN -0.063 nan 8.300 nan 0.000 0.253 156 G N -0.002 109.182 108.800 0.640 0.000 2.550 156 G HA2 -0.311 3.650 3.960 0.001 0.000 0.233 156 G HA3 -0.311 3.650 3.960 0.001 0.000 0.233 156 G C 0.796 175.920 174.900 0.373 0.000 1.170 156 G CA 0.562 46.036 45.100 0.623 0.000 0.693 156 G HN 0.504 nan 8.290 nan 0.000 0.512 157 E N 0.427 120.784 120.200 0.261 0.000 2.445 157 E HA 0.233 4.584 4.350 0.001 0.000 0.189 157 E C 1.941 178.636 176.600 0.157 0.000 1.069 157 E CA -0.050 56.454 56.400 0.174 0.000 0.871 157 E CB 0.069 29.848 29.700 0.130 0.000 0.991 157 E HN 0.494 nan 8.360 nan 0.000 0.481 158 R N -0.059 120.545 120.500 0.174 0.000 2.526 158 R HA 0.185 4.526 4.340 0.001 0.000 0.346 158 R C -0.444 175.876 176.300 0.034 0.000 0.926 158 R CA -0.155 56.010 56.100 0.108 0.000 1.147 158 R CB 1.161 31.535 30.300 0.124 0.000 1.629 158 R HN -0.022 nan 8.270 nan 0.000 0.516 159 I N 1.613 122.184 120.570 0.002 0.000 2.330 159 I HA 0.172 4.343 4.170 0.001 0.000 0.289 159 I C 0.375 176.417 176.117 -0.125 0.000 1.001 159 I CA -0.340 60.820 61.300 -0.234 0.000 1.193 159 I CB 1.369 38.853 38.000 -0.860 0.000 1.345 159 I HN -0.055 nan 8.210 nan 0.000 0.461 160 N N 4.773 123.436 118.700 -0.062 0.000 2.376 160 N HA -0.019 4.721 4.740 0.001 0.000 0.177 160 N C -0.746 174.574 175.510 -0.317 0.000 1.024 160 N CA 0.883 53.883 53.050 -0.083 0.000 0.893 160 N CB 0.184 38.737 38.487 0.110 0.000 0.980 160 N HN 0.526 nan 8.380 nan 0.000 0.439 161 W N -0.645 120.579 121.300 -0.126 0.000 3.097 161 W HA 0.418 5.079 4.660 0.001 0.000 0.335 161 W C -1.416 174.987 176.519 -0.193 0.000 1.114 161 W CA -0.778 56.539 57.345 -0.047 0.000 1.231 161 W CB 0.382 29.791 29.460 -0.084 0.000 1.388 161 W HN -0.167 nan 8.180 nan 0.000 0.485 162 W N 2.752 124.239 121.300 0.312 0.000 2.475 162 W HA 0.387 5.047 4.660 0.001 0.000 0.317 162 W C 0.034 176.688 176.519 0.224 0.000 1.046 162 W CA -0.665 56.778 57.345 0.162 0.000 1.215 162 W CB 1.258 30.742 29.460 0.039 0.000 1.335 162 W HN 0.219 nan 8.180 nan 0.000 0.471 163 N N 2.261 121.153 118.700 0.321 0.000 2.558 163 N HA 0.059 4.800 4.740 0.001 0.000 0.242 163 N C 1.098 176.728 175.510 0.200 0.000 0.979 163 N CA 0.042 53.230 53.050 0.230 0.000 0.931 163 N CB 1.071 39.618 38.487 0.100 0.000 1.122 163 N HN 0.567 nan 8.380 nan 0.000 0.508 164 T N 1.586 116.262 114.554 0.204 0.000 2.520 164 T HA -0.073 4.277 4.350 0.001 0.000 0.258 164 T C 0.713 175.560 174.700 0.245 0.000 1.125 164 T CA 1.003 63.259 62.100 0.260 0.000 1.206 164 T CB -0.066 68.994 68.868 0.320 0.000 0.864 164 T HN 0.233 nan 8.240 nan 0.000 0.400 165 I N 2.305 122.959 120.570 0.139 0.000 2.474 165 I HA 0.380 4.550 4.170 0.001 0.000 0.294 165 I C -0.201 175.930 176.117 0.023 0.000 1.005 165 I CA -1.111 60.265 61.300 0.127 0.000 1.113 165 I CB 1.712 39.740 38.000 0.046 0.000 1.289 165 I HN 0.429 nan 8.210 nan 0.000 0.436 166 N N 6.174 124.867 118.700 -0.013 0.000 2.422 166 N HA 0.144 4.884 4.740 0.001 0.000 0.266 166 N C -0.757 174.756 175.510 0.005 0.000 1.007 166 N CA -0.092 52.859 53.050 -0.166 0.000 0.941 166 N CB 0.817 38.931 38.487 -0.621 0.000 1.115 166 N HN 0.629 nan 8.380 nan 0.000 0.492 167 E N 1.945 122.134 120.200 -0.018 0.000 2.332 167 E HA -0.164 4.186 4.350 0.001 0.000 0.162 167 E C -1.869 174.646 176.600 -0.142 0.000 1.637 167 E CA -0.241 56.152 56.400 -0.012 0.000 0.654 167 E CB -0.593 29.215 29.700 0.181 0.000 1.072 167 E HN 0.605 nan 8.360 nan 0.000 0.336 168 P HA -0.222 nan 4.420 nan 0.000 0.218 168 P C 1.032 177.932 177.300 -0.665 0.000 1.146 168 P CA 1.184 64.041 63.100 -0.404 0.000 0.813 168 P CB -0.018 31.504 31.700 -0.297 0.000 0.778 169 Y N -0.334 119.303 120.300 -1.105 0.000 2.181 169 Y HA -0.262 4.288 4.550 0.001 0.000 0.288 169 Y C 2.156 177.711 175.900 -0.575 0.000 1.146 169 Y CA 1.446 58.956 58.100 -0.983 0.000 1.164 169 Y CB -1.084 36.860 38.460 -0.860 0.000 0.982 169 Y HN -0.068 nan 8.280 nan 0.000 0.515 170 C N 0.633 119.477 119.300 -0.760 0.000 2.462 170 C HA -0.067 4.393 4.460 0.001 0.000 0.278 170 C C 3.084 177.491 174.990 -0.972 0.000 1.253 170 C CA 1.331 59.761 59.018 -0.979 0.000 1.713 170 C CB -1.725 25.363 27.740 -1.086 0.000 2.049 170 C HN 0.743 nan 8.230 nan 0.000 0.477 171 A N 0.783 123.046 122.820 -0.928 0.000 2.070 171 A HA -0.116 4.204 4.320 0.001 0.000 0.220 171 A C 2.182 179.516 177.584 -0.418 0.000 1.159 171 A CA 2.342 53.985 52.037 -0.657 0.000 0.656 171 A CB -0.443 18.290 19.000 -0.445 0.000 0.800 171 A HN 0.737 nan 8.150 nan 0.000 0.453 172 S N -0.859 114.578 115.700 -0.437 0.000 2.541 172 S HA 0.094 4.565 4.470 0.001 0.000 0.219 172 S C 1.750 176.140 174.600 -0.351 0.000 1.025 172 S CA 0.607 58.637 58.200 -0.283 0.000 0.917 172 S CB -0.531 62.555 63.200 -0.190 0.000 0.859 172 S HN 0.188 nan 8.310 nan 0.000 0.584 173 I N 2.880 123.167 120.570 -0.472 0.000 2.127 173 I HA -0.081 4.089 4.170 0.001 0.000 0.241 173 I C 2.482 178.249 176.117 -0.584 0.000 1.075 173 I CA 1.400 62.405 61.300 -0.492 0.000 1.334 173 I CB -1.505 36.107 38.000 -0.646 0.000 1.040 173 I HN 0.319 nan 8.210 nan 0.000 0.405 174 L N -0.075 120.724 121.223 -0.706 0.000 2.240 174 L HA 0.019 4.360 4.340 0.001 0.000 0.211 174 L C 2.540 179.056 176.870 -0.590 0.000 1.106 174 L CA 0.978 55.420 54.840 -0.663 0.000 0.793 174 L CB -0.892 40.595 42.059 -0.954 0.000 0.927 174 L HN 0.266 nan 8.230 nan 0.000 0.446 175 G N -1.015 107.440 108.800 -0.575 0.000 2.408 175 G HA2 -0.192 3.769 3.960 0.001 0.000 0.215 175 G HA3 -0.192 3.769 3.960 0.001 0.000 0.215 175 G C 1.136 175.552 174.900 -0.805 0.000 1.156 175 G CA 0.410 45.111 45.100 -0.664 0.000 0.793 175 G HN 0.332 nan 8.290 nan 0.000 0.535 176 Y N -0.474 119.524 120.300 -0.503 0.000 2.426 176 Y HA 0.306 4.856 4.550 0.001 0.000 0.249 176 Y C 2.535 178.073 175.900 -0.603 0.000 1.103 176 Y CA 0.093 57.923 58.100 -0.448 0.000 1.256 176 Y CB 0.802 39.031 38.460 -0.386 0.000 1.208 176 Y HN 0.186 nan 8.280 nan 0.000 0.519 177 G N -0.292 108.074 108.800 -0.723 0.000 2.570 177 G HA2 -0.103 3.858 3.960 0.001 0.000 0.209 177 G HA3 -0.103 3.858 3.960 0.001 0.000 0.209 177 G C 1.565 175.812 174.900 -1.088 0.000 1.168 177 G CA 1.067 45.342 45.100 -1.375 0.000 0.831 177 G HN 0.309 nan 8.290 nan 0.000 0.564 178 T N -2.440 111.707 114.554 -0.679 0.000 3.065 178 T HA 0.366 4.716 4.350 0.001 0.000 0.252 178 T C 1.944 176.481 174.700 -0.272 0.000 1.099 178 T CA 1.068 62.951 62.100 -0.362 0.000 1.063 178 T CB 0.281 69.037 68.868 -0.186 0.000 0.948 178 T HN 1.361 nan 8.240 nan 0.000 0.506 179 G N 1.796 110.404 108.800 -0.321 0.000 2.168 179 G HA2 -0.321 3.639 3.960 0.001 0.000 0.263 179 G HA3 -0.321 3.639 3.960 0.001 0.000 0.263 179 G C 0.612 175.461 174.900 -0.086 0.000 0.977 179 G CA 0.557 45.533 45.100 -0.208 0.000 0.659 179 G HN 0.610 nan 8.290 nan 0.000 0.533 180 E N -0.686 119.439 120.200 -0.125 0.000 2.285 180 E HA 0.087 4.437 4.350 0.001 0.000 0.194 180 E C 1.060 177.778 176.600 0.196 0.000 0.997 180 E CA 0.454 56.878 56.400 0.040 0.000 0.845 180 E CB 0.143 29.816 29.700 -0.046 0.000 0.782 180 E HN 0.812 nan 8.360 nan 0.000 0.491 181 H N -1.133 117.659 119.070 -0.463 0.000 2.812 181 H HA 0.572 5.128 4.556 0.001 0.000 0.355 181 H C -0.661 173.526 175.328 -1.902 0.000 1.207 181 H CA -1.350 54.129 56.048 -0.948 0.000 1.217 181 H CB 1.625 31.038 29.762 -0.582 0.000 1.874 181 H HN 0.026 nan 8.280 nan 0.000 0.581 182 A N 1.614 122.894 122.820 -2.566 0.000 2.351 182 A HA 0.138 4.458 4.320 0.001 0.000 0.257 182 A C -1.620 175.259 177.584 -1.174 0.000 1.087 182 A CA -1.213 49.535 52.037 -2.149 0.000 0.798 182 A CB -0.028 17.689 19.000 -2.139 0.000 1.033 182 A HN 0.581 nan 8.150 nan 0.000 0.488 183 P HA 0.029 nan 4.420 nan 0.000 0.237 183 P C 0.797 177.768 177.300 -0.548 0.000 1.178 183 P CA 1.304 63.934 63.100 -0.784 0.000 0.766 183 P CB 0.152 31.393 31.700 -0.766 0.000 0.876 184 G N -0.437 107.963 108.800 -0.666 0.000 2.164 184 G HA2 -0.178 3.783 3.960 0.001 0.000 0.212 184 G HA3 -0.178 3.783 3.960 0.001 0.000 0.212 184 G C -0.197 174.637 174.900 -0.109 0.000 1.031 184 G CA -0.422 44.540 45.100 -0.230 0.000 0.730 184 G HN 0.475 nan 8.290 nan 0.000 0.501 185 H N 0.053 118.863 119.070 -0.434 0.000 2.547 185 H HA 0.475 5.031 4.556 0.001 0.000 0.362 185 H C 0.014 175.132 175.328 -0.350 0.000 1.181 185 H CA -0.206 55.652 56.048 -0.317 0.000 1.376 185 H CB 0.978 30.597 29.762 -0.237 0.000 1.488 185 H HN 0.351 nan 8.280 nan 0.000 0.583 186 E N 2.035 122.109 120.200 -0.209 0.000 3.037 186 E HA 0.130 4.481 4.350 0.001 0.000 0.220 186 E C -0.913 175.462 176.600 -0.374 0.000 1.142 186 E CA -0.390 55.801 56.400 -0.347 0.000 0.888 186 E CB 0.580 30.131 29.700 -0.249 0.000 1.329 186 E HN 0.368 nan 8.360 nan 0.000 0.409 187 N N 1.519 119.935 118.700 -0.473 0.000 2.571 187 N HA 0.067 4.808 4.740 0.001 0.000 0.286 187 N C -0.316 174.850 175.510 -0.573 0.000 1.138 187 N CA -0.392 52.420 53.050 -0.397 0.000 0.859 187 N CB 0.636 39.010 38.487 -0.189 0.000 1.414 187 N HN 0.380 nan 8.380 nan 0.000 0.529 188 W N 2.220 123.171 121.300 -0.583 0.000 2.421 188 W HA 0.010 4.671 4.660 0.001 0.000 0.270 188 W C 2.329 178.429 176.519 -0.699 0.000 1.233 188 W CA 0.346 57.156 57.345 -0.891 0.000 1.226 188 W CB 0.290 28.975 29.460 -1.292 0.000 1.121 188 W HN 0.544 nan 8.180 nan 0.000 0.579 189 R N 0.961 121.375 120.500 -0.143 0.000 2.115 189 R HA -0.121 4.220 4.340 0.001 0.000 0.226 189 R C 1.668 177.901 176.300 -0.112 0.000 1.100 189 R CA 1.602 57.727 56.100 0.042 0.000 0.980 189 R CB -0.170 30.218 30.300 0.147 0.000 0.875 189 R HN 0.195 nan 8.270 nan 0.000 0.445 190 E N -0.092 119.986 120.200 -0.203 0.000 2.076 190 E HA -0.071 4.280 4.350 0.001 0.000 0.190 190 E C 1.977 178.328 176.600 -0.415 0.000 0.979 190 E CA 0.831 57.075 56.400 -0.260 0.000 0.807 190 E CB -0.026 29.600 29.700 -0.123 0.000 0.761 190 E HN 0.443 nan 8.360 nan 0.000 0.454 191 A N 0.958 123.498 122.820 -0.467 0.000 1.883 191 A HA -0.185 4.135 4.320 0.001 0.000 0.217 191 A C 1.933 179.243 177.584 -0.457 0.000 1.186 191 A CA 1.302 53.028 52.037 -0.519 0.000 0.624 191 A CB -0.930 17.627 19.000 -0.739 0.000 0.822 191 A HN 0.229 nan 8.150 nan 0.000 0.444 192 F N -0.122 119.649 119.950 -0.299 0.000 2.259 192 F HA -0.102 4.425 4.527 0.001 0.000 0.298 192 F C 2.707 178.074 175.800 -0.721 0.000 1.088 192 F CA 1.124 58.881 58.000 -0.405 0.000 1.358 192 F CB -0.409 38.373 39.000 -0.364 0.000 1.040 192 F HN 0.127 nan 8.300 nan 0.000 0.505 193 T N -0.086 114.066 114.554 -0.670 0.000 2.812 193 T HA -0.116 4.234 4.350 0.001 0.000 0.264 193 T C 2.253 176.515 174.700 -0.729 0.000 1.042 193 T CA 1.152 62.684 62.100 -0.946 0.000 1.140 193 T CB -0.396 68.121 68.868 -0.585 0.000 0.870 193 T HN 0.303 nan 8.240 nan 0.000 0.445 194 A N 1.352 123.856 122.820 -0.526 0.000 1.930 194 A HA 0.232 4.552 4.320 0.001 0.000 0.217 194 A C 2.592 180.022 177.584 -0.257 0.000 1.175 194 A CA 1.648 53.445 52.037 -0.399 0.000 0.627 194 A CB -0.947 17.699 19.000 -0.590 0.000 0.815 194 A HN 0.487 nan 8.150 nan 0.000 0.443 195 A N -1.081 121.658 122.820 -0.136 0.000 1.969 195 A HA -0.129 4.191 4.320 0.001 0.000 0.218 195 A C 1.995 179.681 177.584 0.170 0.000 1.169 195 A CA 2.015 54.134 52.037 0.136 0.000 0.635 195 A CB -0.751 18.489 19.000 0.401 0.000 0.810 195 A HN 0.739 nan 8.150 nan 0.000 0.445 196 H N -0.792 118.259 119.070 -0.031 0.000 2.326 196 H HA -0.098 4.459 4.556 0.001 0.000 0.301 196 H C 1.870 177.288 175.328 0.151 0.000 1.081 196 H CA 2.213 58.322 56.048 0.101 0.000 1.334 196 H CB -0.416 29.352 29.762 0.009 0.000 1.385 196 H HN 0.734 nan 8.280 nan 0.000 0.504 197 H N -0.876 118.184 119.070 -0.017 0.000 2.389 197 H HA -0.070 4.487 4.556 0.001 0.000 0.299 197 H C 2.425 177.704 175.328 -0.082 0.000 1.081 197 H CA 0.891 56.933 56.048 -0.010 0.000 1.345 197 H CB 0.237 30.103 29.762 0.173 0.000 1.393 197 H HN 0.393 nan 8.280 nan 0.000 0.520 198 I N 0.708 121.184 120.570 -0.156 0.000 2.353 198 I HA -0.199 3.972 4.170 0.001 0.000 0.248 198 I C 1.722 177.687 176.117 -0.253 0.000 1.119 198 I CA 0.914 61.910 61.300 -0.506 0.000 1.417 198 I CB 0.060 37.547 38.000 -0.856 0.000 1.078 198 I HN 0.215 nan 8.210 nan 0.000 0.421 199 L N 0.188 121.349 121.223 -0.103 0.000 2.141 199 L HA -0.193 4.148 4.340 0.001 0.000 0.209 199 L C 2.603 179.432 176.870 -0.068 0.000 1.094 199 L CA 1.231 56.048 54.840 -0.037 0.000 0.763 199 L CB -0.327 41.753 42.059 0.035 0.000 0.908 199 L HN 0.321 nan 8.230 nan 0.000 0.437 200 M N -1.604 117.923 119.600 -0.122 0.000 2.200 200 M HA -0.206 4.275 4.480 0.001 0.000 0.265 200 M C 2.401 178.632 176.300 -0.115 0.000 1.066 200 M CA 1.234 56.464 55.300 -0.116 0.000 1.127 200 M CB -0.624 31.903 32.600 -0.121 0.000 1.379 200 M HN 0.356 nan 8.290 nan 0.000 0.420 201 C N -0.281 118.900 119.300 -0.198 0.000 2.409 201 C HA -0.169 4.291 4.460 0.001 0.000 0.284 201 C C 2.697 177.501 174.990 -0.311 0.000 1.354 201 C CA 0.920 59.668 59.018 -0.450 0.000 1.787 201 C CB -1.890 25.228 27.740 -1.037 0.000 1.900 201 C HN 0.559 nan 8.230 nan 0.000 0.520 202 H N 0.670 119.599 119.070 -0.235 0.000 2.363 202 H HA -0.049 4.507 4.556 0.001 0.000 0.301 202 H C 2.380 177.655 175.328 -0.088 0.000 1.074 202 H CA 1.740 57.707 56.048 -0.135 0.000 1.354 202 H CB -0.338 29.340 29.762 -0.141 0.000 1.397 202 H HN 0.447 nan 8.280 nan 0.000 0.516 203 G N 1.766 110.405 108.800 -0.268 0.000 2.408 203 G HA2 -0.154 3.806 3.960 0.001 0.000 0.217 203 G HA3 -0.154 3.806 3.960 0.001 0.000 0.217 203 G C 1.723 176.520 174.900 -0.172 0.000 1.150 203 G CA 0.592 45.524 45.100 -0.279 0.000 0.776 203 G HN 0.292 nan 8.290 nan 0.000 0.542 204 I N 2.043 122.570 120.570 -0.071 0.000 2.151 204 I HA -0.198 3.972 4.170 0.001 0.000 0.243 204 I C 3.212 179.356 176.117 0.045 0.000 1.080 204 I CA 1.431 62.751 61.300 0.034 0.000 1.339 204 I CB -1.349 36.755 38.000 0.173 0.000 1.039 204 I HN 0.269 nan 8.210 nan 0.000 0.409 205 A N 0.061 122.942 122.820 0.101 0.000 1.930 205 A HA -0.122 4.199 4.320 0.001 0.000 0.217 205 A C 2.534 180.047 177.584 -0.119 0.000 1.175 205 A CA 1.740 53.800 52.037 0.037 0.000 0.627 205 A CB -0.639 18.463 19.000 0.169 0.000 0.815 205 A HN 0.432 nan 8.150 nan 0.000 0.443 206 S N 0.305 115.876 115.700 -0.214 0.000 2.402 206 S HA -0.146 4.324 4.470 0.001 0.000 0.229 206 S C 1.732 176.269 174.600 -0.105 0.000 1.021 206 S CA 1.419 59.479 58.200 -0.235 0.000 0.974 206 S CB -0.495 62.470 63.200 -0.392 0.000 0.800 206 S HN 0.754 nan 8.310 nan 0.000 0.484 207 N N 1.174 119.815 118.700 -0.099 0.000 2.109 207 N HA 0.078 4.819 4.740 0.001 0.000 0.188 207 N C 1.602 177.074 175.510 -0.064 0.000 1.034 207 N CA 0.833 53.843 53.050 -0.066 0.000 0.846 207 N CB -0.246 38.207 38.487 -0.057 0.000 1.010 207 N HN 0.217 nan 8.380 nan 0.000 0.425 208 L N 0.366 121.545 121.223 -0.074 0.000 2.187 208 L HA -0.226 4.115 4.340 0.001 0.000 0.213 208 L C 2.369 179.158 176.870 -0.135 0.000 1.100 208 L CA 1.065 55.842 54.840 -0.104 0.000 0.765 208 L CB -0.412 41.571 42.059 -0.127 0.000 0.904 208 L HN 0.337 nan 8.230 nan 0.000 0.437 209 H N 0.024 118.947 119.070 -0.244 0.000 2.333 209 H HA -0.106 4.450 4.556 0.001 0.000 0.302 209 H C 2.223 177.437 175.328 -0.189 0.000 1.075 209 H CA 1.432 57.304 56.048 -0.294 0.000 1.348 209 H CB 0.302 29.875 29.762 -0.316 0.000 1.393 209 H HN -0.044 nan 8.280 nan 0.000 0.509 210 K N 0.719 121.060 120.400 -0.099 0.000 2.057 210 K HA -0.096 4.224 4.320 0.001 0.000 0.206 210 K C 2.138 178.657 176.600 -0.135 0.000 1.050 210 K CA 1.492 57.705 56.287 -0.124 0.000 0.935 210 K CB -0.197 32.276 32.500 -0.045 0.000 0.715 210 K HN 0.581 nan 8.250 nan 0.000 0.439 211 E N 0.878 121.013 120.200 -0.109 0.000 2.110 211 E HA -0.153 4.198 4.350 0.001 0.000 0.193 211 E C 1.702 178.236 176.600 -0.110 0.000 0.988 211 E CA 1.127 57.470 56.400 -0.093 0.000 0.804 211 E CB -0.047 29.607 29.700 -0.077 0.000 0.745 211 E HN 0.270 nan 8.360 nan 0.000 0.458 212 K N -0.257 120.053 120.400 -0.150 0.000 2.486 212 K HA 0.047 4.367 4.320 0.001 0.000 0.194 212 K C 0.932 177.439 176.600 -0.155 0.000 1.033 212 K CA 0.471 56.672 56.287 -0.145 0.000 1.004 212 K CB 0.352 32.752 32.500 -0.167 0.000 0.798 212 K HN 0.232 nan 8.250 nan 0.000 0.495 213 G N 2.312 110.996 108.800 -0.194 0.000 2.273 213 G HA2 -0.268 3.693 3.960 0.001 0.000 0.280 213 G HA3 -0.268 3.693 3.960 0.001 0.000 0.280 213 G C -0.000 174.777 174.900 -0.205 0.000 1.047 213 G CA -0.055 44.938 45.100 -0.178 0.000 0.869 213 G HN 0.160 nan 8.290 nan 0.000 0.502 214 L N -0.323 120.686 121.223 -0.356 0.000 2.452 214 L HA 0.398 4.739 4.340 0.001 0.000 0.267 214 L C 2.078 178.829 176.870 -0.200 0.000 1.188 214 L CA 0.416 55.099 54.840 -0.262 0.000 0.821 214 L CB 0.768 42.632 42.059 -0.325 0.000 1.102 214 L HN 0.406 nan 8.230 nan 0.000 0.470 215 T N -2.488 112.067 114.554 0.001 0.000 3.037 215 T HA 0.114 4.465 4.350 0.001 0.000 0.251 215 T C 0.889 175.657 174.700 0.114 0.000 1.079 215 T CA 0.175 62.298 62.100 0.039 0.000 1.067 215 T CB 0.040 68.925 68.868 0.029 0.000 0.948 215 T HN 0.633 nan 8.240 nan 0.000 0.496 216 G N 1.653 110.601 108.800 0.247 0.000 2.491 216 G HA2 0.416 4.376 3.960 0.001 0.000 0.238 216 G HA3 0.416 4.376 3.960 0.001 0.000 0.238 216 G C -0.325 174.750 174.900 0.291 0.000 1.277 216 G CA -0.606 44.637 45.100 0.238 0.000 0.851 216 G HN 0.298 nan 8.290 nan 0.000 0.573 217 K N -0.533 119.829 120.400 -0.064 0.000 2.286 217 K HA 0.430 4.751 4.320 0.001 0.000 0.256 217 K C 0.062 176.848 176.600 0.311 0.000 0.999 217 K CA 0.151 56.436 56.287 -0.003 0.000 0.908 217 K CB 0.813 33.023 32.500 -0.483 0.000 0.981 217 K HN 0.410 nan 8.250 nan 0.000 0.500 218 I N -0.082 120.640 120.570 0.254 0.000 2.692 218 I HA 0.631 4.801 4.170 0.001 0.000 0.293 218 I C -0.940 175.067 176.117 -0.183 0.000 1.200 218 I CA -0.143 61.212 61.300 0.091 0.000 1.036 218 I CB 1.959 39.704 38.000 -0.425 0.000 1.258 218 I HN 0.642 nan 8.210 nan 0.000 0.421 219 G N 6.610 115.160 108.800 -0.417 0.000 2.601 219 G HA2 0.451 4.411 3.960 0.001 0.000 0.291 219 G HA3 0.451 4.411 3.960 0.001 0.000 0.291 219 G C -2.219 172.404 174.900 -0.461 0.000 1.456 219 G CA -0.584 43.976 45.100 -0.900 0.000 0.804 219 G HN 0.691 nan 8.290 nan 0.000 0.499 220 I N -0.393 119.900 120.570 -0.462 0.000 2.793 220 I HA 0.732 4.903 4.170 0.001 0.000 0.313 220 I C -0.330 175.649 176.117 -0.230 0.000 0.998 220 I CA -0.671 60.414 61.300 -0.359 0.000 1.140 220 I CB 2.249 39.807 38.000 -0.737 0.000 1.327 220 I HN 0.424 nan 8.210 nan 0.000 0.491 221 T N 6.366 120.840 114.554 -0.133 0.000 2.809 221 T HA 0.529 4.880 4.350 0.001 0.000 0.284 221 T C -0.629 174.022 174.700 -0.081 0.000 0.992 221 T CA -0.382 61.679 62.100 -0.064 0.000 0.957 221 T CB 0.830 69.676 68.868 -0.038 0.000 0.942 221 T HN 0.279 nan 8.240 nan 0.000 0.439 222 L N 4.562 125.755 121.223 -0.050 0.000 2.346 222 L HA 0.557 4.897 4.340 0.001 0.000 0.276 222 L C 0.355 177.214 176.870 -0.018 0.000 1.006 222 L CA -1.226 53.577 54.840 -0.063 0.000 0.817 222 L CB 1.372 43.400 42.059 -0.051 0.000 1.272 222 L HN 0.627 nan 8.230 nan 0.000 0.421 223 N N 4.352 123.026 118.700 -0.044 0.000 2.422 223 N HA 0.442 5.183 4.740 0.001 0.000 0.264 223 N C -1.055 174.436 175.510 -0.033 0.000 1.063 223 N CA -0.302 52.745 53.050 -0.004 0.000 0.959 223 N CB 1.733 40.217 38.487 -0.004 0.000 1.087 223 N HN 0.586 nan 8.380 nan 0.000 0.483 224 M N 0.935 120.571 119.600 0.061 0.000 2.716 224 M HA 0.362 4.843 4.480 0.001 0.000 0.307 224 M C -0.601 175.801 176.300 0.169 0.000 1.223 224 M CA -0.777 54.566 55.300 0.072 0.000 0.871 224 M CB 2.520 35.187 32.600 0.110 0.000 1.739 224 M HN 0.602 nan 8.290 nan 0.000 0.475 225 E N -0.041 120.245 120.200 0.145 0.000 2.308 225 E HA 0.343 4.693 4.350 0.001 0.000 0.275 225 E C -1.366 175.373 176.600 0.231 0.000 0.890 225 E CA -0.941 55.597 56.400 0.230 0.000 0.754 225 E CB 1.663 31.393 29.700 0.050 0.000 1.207 225 E HN 0.645 nan 8.360 nan 0.000 0.426 226 H N 2.953 122.200 119.070 0.295 0.000 2.722 226 H HA 0.302 4.859 4.556 0.001 0.000 0.328 226 H C -1.065 174.349 175.328 0.143 0.000 1.067 226 H CA -0.170 55.997 56.048 0.199 0.000 1.447 226 H CB 1.079 30.973 29.762 0.220 0.000 1.469 226 H HN 0.360 nan 8.280 nan 0.000 0.544 227 V N 6.259 125.825 119.914 -0.580 0.000 2.459 227 V HA 0.194 4.314 4.120 0.001 0.000 0.295 227 V C -0.045 175.842 176.094 -0.345 0.000 1.029 227 V CA -0.784 61.327 62.300 -0.315 0.000 0.874 227 V CB 1.818 33.542 31.823 -0.166 0.000 0.985 227 V HN 0.797 nan 8.190 nan 0.000 0.438 228 D N 2.386 122.727 120.400 -0.098 0.000 2.457 228 D HA 0.653 5.293 4.640 0.001 0.000 0.240 228 D C -0.108 176.179 176.300 -0.022 0.000 1.041 228 D CA -0.156 53.841 54.000 -0.006 0.000 0.861 228 D CB 2.518 43.373 40.800 0.092 0.000 1.394 228 D HN 0.698 nan 8.370 nan 0.000 0.473 229 A N 0.802 123.614 122.820 -0.014 0.000 2.371 229 A HA 0.514 4.834 4.320 0.001 0.000 0.257 229 A C 1.074 178.652 177.584 -0.010 0.000 1.089 229 A CA 0.163 52.188 52.037 -0.021 0.000 0.794 229 A CB 0.850 19.840 19.000 -0.016 0.000 1.029 229 A HN 0.616 nan 8.150 nan 0.000 0.488 230 A N 1.683 124.493 122.820 -0.017 0.000 1.930 230 A HA 0.274 4.595 4.320 0.001 0.000 0.217 230 A C 1.458 179.042 177.584 -0.000 0.000 1.175 230 A CA 1.905 53.936 52.037 -0.011 0.000 0.627 230 A CB -0.557 18.433 19.000 -0.017 0.000 0.815 230 A HN 1.821 nan 8.150 nan 0.000 0.443 231 S N -2.022 113.677 115.700 -0.001 0.000 2.840 231 S HA 0.428 4.898 4.470 0.001 0.000 0.307 231 S C 0.280 174.882 174.600 0.004 0.000 1.180 231 S CA 0.183 58.386 58.200 0.005 0.000 0.846 231 S CB 0.844 64.047 63.200 0.005 0.000 1.233 231 S HN 0.267 nan 8.310 nan 0.000 0.548 232 E N 0.450 120.654 120.200 0.007 0.000 2.479 232 E HA 0.113 4.463 4.350 0.001 0.000 0.193 232 E C -0.085 176.517 176.600 0.003 0.000 1.049 232 E CA -0.221 56.183 56.400 0.006 0.000 0.870 232 E CB -0.286 29.420 29.700 0.010 0.000 0.944 232 E HN 0.534 nan 8.360 nan 0.000 0.492 233 R N 1.722 122.223 120.500 0.001 0.000 2.570 233 R HA 0.067 4.407 4.340 0.001 0.000 0.277 233 R C -1.631 174.667 176.300 -0.004 0.000 1.039 233 R CA -1.087 55.014 56.100 0.001 0.000 1.065 233 R CB 0.118 30.419 30.300 0.001 0.000 0.964 233 R HN -0.036 nan 8.270 nan 0.000 0.428 234 P HA -0.291 nan 4.420 nan 0.000 0.216 234 P C 1.082 178.376 177.300 -0.011 0.000 1.157 234 P CA 1.432 64.529 63.100 -0.005 0.000 0.880 234 P CB 0.104 31.804 31.700 0.001 0.000 0.791 235 E N -0.399 119.797 120.200 -0.006 0.000 2.153 235 E HA -0.216 4.134 4.350 0.001 0.000 0.194 235 E C 1.095 177.678 176.600 -0.029 0.000 0.988 235 E CA 1.499 57.893 56.400 -0.010 0.000 0.811 235 E CB -1.073 28.629 29.700 0.004 0.000 0.746 235 E HN 0.230 nan 8.360 nan 0.000 0.466 236 D N 1.022 121.407 120.400 -0.025 0.000 2.149 236 D HA -0.052 4.589 4.640 0.001 0.000 0.201 236 D C 2.206 178.478 176.300 -0.046 0.000 0.972 236 D CA 0.827 54.806 54.000 -0.035 0.000 0.835 236 D CB -0.060 40.726 40.800 -0.022 0.000 0.966 236 D HN 0.079 nan 8.370 nan 0.000 0.476 237 V N 1.247 121.139 119.914 -0.036 0.000 2.358 237 V HA -0.204 3.916 4.120 0.001 0.000 0.246 237 V C 2.458 178.514 176.094 -0.063 0.000 1.047 237 V CA 1.752 64.028 62.300 -0.040 0.000 1.035 237 V CB -0.671 31.137 31.823 -0.024 0.000 0.658 237 V HN 0.181 nan 8.190 nan 0.000 0.452 238 A N -0.148 122.630 122.820 -0.069 0.000 1.933 238 A HA -0.087 4.233 4.320 0.001 0.000 0.218 238 A C 2.408 179.889 177.584 -0.171 0.000 1.175 238 A CA 1.943 53.917 52.037 -0.105 0.000 0.628 238 A CB -0.669 18.282 19.000 -0.082 0.000 0.814 238 A HN 0.559 nan 8.150 nan 0.000 0.444 239 A N -0.043 122.689 122.820 -0.146 0.000 1.902 239 A HA 0.161 4.482 4.320 0.001 0.000 0.217 239 A C 2.509 179.993 177.584 -0.166 0.000 1.181 239 A CA 2.059 53.990 52.037 -0.177 0.000 0.623 239 A CB -1.021 17.909 19.000 -0.116 0.000 0.818 239 A HN 1.039 nan 8.150 nan 0.000 0.443 240 A N 0.052 122.802 122.820 -0.118 0.000 1.902 240 A HA -0.062 4.258 4.320 0.001 0.000 0.217 240 A C 1.996 179.517 177.584 -0.105 0.000 1.181 240 A CA 1.592 53.569 52.037 -0.100 0.000 0.623 240 A CB -0.514 18.439 19.000 -0.078 0.000 0.818 240 A HN 0.414 nan 8.150 nan 0.000 0.443 241 I N -0.401 120.102 120.570 -0.112 0.000 2.163 241 I HA -0.232 3.938 4.170 0.001 0.000 0.243 241 I C 2.558 178.601 176.117 -0.123 0.000 1.085 241 I CA 1.723 62.963 61.300 -0.100 0.000 1.347 241 I CB -1.364 36.574 38.000 -0.103 0.000 1.044 241 I HN 0.338 nan 8.210 nan 0.000 0.408 242 R N 0.030 120.396 120.500 -0.225 0.000 2.073 242 R HA -0.150 4.190 4.340 0.001 0.000 0.234 242 R C 2.515 178.729 176.300 -0.143 0.000 1.134 242 R CA 1.127 57.041 56.100 -0.310 0.000 0.952 242 R CB -0.241 29.686 30.300 -0.621 0.000 0.850 242 R HN 0.109 nan 8.270 nan 0.000 0.433 243 R N 1.088 121.514 120.500 -0.124 0.000 2.091 243 R HA -0.172 4.168 4.340 0.001 0.000 0.238 243 R C 1.591 177.945 176.300 0.089 0.000 1.136 243 R CA 2.089 58.186 56.100 -0.005 0.000 0.959 243 R CB -0.840 29.434 30.300 -0.044 0.000 0.856 243 R HN 0.285 nan 8.270 nan 0.000 0.437 244 D N -1.453 118.961 120.400 0.023 0.000 2.104 244 D HA -0.113 4.527 4.640 0.001 0.000 0.194 244 D C 1.731 178.100 176.300 0.114 0.000 0.994 244 D CA 1.924 55.952 54.000 0.045 0.000 0.830 244 D CB -0.531 40.275 40.800 0.011 0.000 0.959 244 D HN 0.368 nan 8.370 nan 0.000 0.452 245 G N -1.137 107.735 108.800 0.120 0.000 2.443 245 G HA2 -0.230 3.730 3.960 0.001 0.000 0.219 245 G HA3 -0.230 3.730 3.960 0.001 0.000 0.219 245 G C 1.420 176.507 174.900 0.312 0.000 1.131 245 G CA 0.442 45.656 45.100 0.190 0.000 0.775 245 G HN 0.342 nan 8.290 nan 0.000 0.547 246 F N 1.056 121.084 119.950 0.130 0.000 2.134 246 F HA 0.082 4.610 4.527 0.001 0.000 0.299 246 F C 2.219 178.193 175.800 0.289 0.000 1.097 246 F CA 1.217 59.340 58.000 0.205 0.000 1.264 246 F CB 0.048 39.114 39.000 0.109 0.000 1.001 246 F HN 0.106 nan 8.300 nan 0.000 0.479 247 I N -1.001 119.620 120.570 0.085 0.000 2.947 247 I HA -0.089 4.082 4.170 0.001 0.000 0.263 247 I C 1.601 177.737 176.117 0.031 0.000 1.130 247 I CA 0.669 61.843 61.300 -0.210 0.000 1.448 247 I CB -0.352 37.399 38.000 -0.415 0.000 1.222 247 I HN 0.090 nan 8.210 nan 0.000 0.453 248 N N 0.931 119.682 118.700 0.085 0.000 2.244 248 N HA 0.009 4.750 4.740 0.001 0.000 0.189 248 N C 1.838 177.410 175.510 0.104 0.000 1.047 248 N CA 0.468 53.571 53.050 0.089 0.000 0.870 248 N CB -0.032 38.509 38.487 0.091 0.000 1.041 248 N HN 0.054 nan 8.380 nan 0.000 0.448 249 R N 0.452 121.047 120.500 0.158 0.000 2.105 249 R HA -0.118 4.222 4.340 0.001 0.000 0.239 249 R C 1.914 178.283 176.300 0.116 0.000 1.135 249 R CA 1.037 57.233 56.100 0.159 0.000 0.967 249 R CB -0.279 30.156 30.300 0.224 0.000 0.861 249 R HN 0.497 nan 8.270 nan 0.000 0.442 250 W N 0.307 121.611 121.300 0.007 0.000 2.468 250 W HA -0.143 4.517 4.660 0.001 0.000 0.262 250 W C 0.386 176.659 176.519 -0.410 0.000 1.241 250 W CA 1.205 58.479 57.345 -0.119 0.000 1.232 250 W CB 0.091 29.453 29.460 -0.163 0.000 1.124 250 W HN 0.106 nan 8.180 nan 0.000 0.597 251 F N -0.686 119.318 119.950 0.091 0.000 2.637 251 F HA 0.219 4.746 4.527 0.001 0.000 0.284 251 F C 2.381 178.070 175.800 -0.185 0.000 1.105 251 F CA 1.029 59.011 58.000 -0.030 0.000 1.356 251 F CB -1.100 37.914 39.000 0.024 0.000 1.096 251 F HN -0.201 nan 8.300 nan 0.000 0.616 252 A N -0.163 122.577 122.820 -0.133 0.000 1.930 252 A HA -0.098 4.223 4.320 0.001 0.000 0.215 252 A C 1.961 179.403 177.584 -0.237 0.000 1.176 252 A CA 1.531 53.322 52.037 -0.410 0.000 0.632 252 A CB -0.536 17.717 19.000 -1.245 0.000 0.819 252 A HN 0.262 nan 8.150 nan 0.000 0.445 253 E N 0.102 120.222 120.200 -0.133 0.000 2.058 253 E HA -0.120 4.230 4.350 0.001 0.000 0.194 253 E C -0.740 175.790 176.600 -0.116 0.000 0.997 253 E CA 2.060 58.469 56.400 0.015 0.000 0.801 253 E CB -0.747 28.927 29.700 -0.042 0.000 0.746 253 E HN 0.440 nan 8.360 nan 0.000 0.450 254 P HA -0.101 nan 4.420 nan 0.000 0.217 254 P C 1.307 178.458 177.300 -0.250 0.000 1.151 254 P CA 0.712 63.568 63.100 -0.406 0.000 0.828 254 P CB 0.039 31.332 31.700 -0.678 0.000 0.788 255 L N -1.686 119.392 121.223 -0.242 0.000 2.017 255 L HA -0.093 4.247 4.340 0.001 0.000 0.208 255 L C 1.789 178.407 176.870 -0.420 0.000 1.073 255 L CA 2.123 56.753 54.840 -0.351 0.000 0.745 255 L CB -0.992 40.779 42.059 -0.480 0.000 0.894 255 L HN -0.118 nan 8.230 nan 0.000 0.432 256 F N -1.656 118.285 119.950 -0.016 0.000 2.678 256 F HA 0.175 4.703 4.527 0.001 0.000 0.291 256 F C 1.817 177.640 175.800 0.038 0.000 1.123 256 F CA 0.372 58.403 58.000 0.053 0.000 1.395 256 F CB -0.065 39.034 39.000 0.166 0.000 1.121 256 F HN 0.115 nan 8.300 nan 0.000 0.592 257 N N -0.969 117.829 118.700 0.163 0.000 2.181 257 N HA 0.177 4.918 4.740 0.001 0.000 0.207 257 N C 1.120 176.621 175.510 -0.016 0.000 1.182 257 N CA 0.401 53.498 53.050 0.079 0.000 0.893 257 N CB 0.870 39.409 38.487 0.087 0.000 1.032 257 N HN 0.160 nan 8.380 nan 0.000 0.513 258 G N 2.087 110.841 108.800 -0.076 0.000 2.221 258 G HA2 -0.317 3.644 3.960 0.001 0.000 0.265 258 G HA3 -0.317 3.644 3.960 0.001 0.000 0.265 258 G C -0.250 174.546 174.900 -0.172 0.000 1.041 258 G CA 1.177 46.203 45.100 -0.122 0.000 0.807 258 G HN 0.508 nan 8.290 nan 0.000 0.502 259 K N -2.112 118.139 120.400 -0.249 0.000 2.575 259 K HA 0.716 5.037 4.320 0.001 0.000 0.279 259 K C -0.838 175.500 176.600 -0.437 0.000 0.969 259 K CA -1.345 54.773 56.287 -0.282 0.000 0.868 259 K CB 0.953 33.381 32.500 -0.119 0.000 1.457 259 K HN 0.009 nan 8.250 nan 0.000 0.426 260 Y N 0.613 120.728 120.300 -0.308 0.000 2.320 260 Y HA 0.372 4.922 4.550 0.001 0.000 0.324 260 Y C -2.048 173.682 175.900 -0.284 0.000 1.190 260 Y CA -2.179 55.587 58.100 -0.557 0.000 1.215 260 Y CB 1.057 38.995 38.460 -0.871 0.000 1.221 260 Y HN 0.462 nan 8.280 nan 0.000 0.486 261 P HA 0.009 nan 4.420 nan 0.000 0.261 261 P C -0.187 177.169 177.300 0.094 0.000 1.203 261 P CA 0.359 63.505 63.100 0.076 0.000 0.767 261 P CB 0.735 32.536 31.700 0.169 0.000 0.785 262 E N 2.632 122.864 120.200 0.054 0.000 2.085 262 E HA -0.228 4.122 4.350 0.001 0.000 0.194 262 E C 1.544 178.168 176.600 0.040 0.000 0.994 262 E CA 1.736 58.162 56.400 0.045 0.000 0.801 262 E CB -0.558 29.157 29.700 0.025 0.000 0.743 262 E HN 0.587 nan 8.360 nan 0.000 0.453 263 D N 0.388 120.807 120.400 0.032 0.000 2.117 263 D HA -0.193 4.448 4.640 0.001 0.000 0.197 263 D C 1.645 177.939 176.300 -0.010 0.000 0.987 263 D CA 1.173 55.184 54.000 0.019 0.000 0.829 263 D CB -0.283 40.518 40.800 0.003 0.000 0.961 263 D HN 0.105 nan 8.370 nan 0.000 0.460 264 M N 0.646 120.222 119.600 -0.040 0.000 2.132 264 M HA -0.040 4.440 4.480 0.001 0.000 0.263 264 M C 2.618 178.662 176.300 -0.426 0.000 1.065 264 M CA 0.471 55.602 55.300 -0.282 0.000 1.122 264 M CB -1.082 31.453 32.600 -0.108 0.000 1.365 264 M HN -0.027 nan 8.290 nan 0.000 0.411 265 V N 0.503 120.421 119.914 0.007 0.000 2.380 265 V HA -0.253 3.868 4.120 0.001 0.000 0.251 265 V C 2.488 178.578 176.094 -0.007 0.000 1.063 265 V CA 2.091 64.446 62.300 0.091 0.000 1.055 265 V CB -0.768 31.140 31.823 0.141 0.000 0.657 265 V HN 0.393 nan 8.190 nan 0.000 0.455 266 E N -0.698 119.493 120.200 -0.014 0.000 2.076 266 E HA -0.193 4.157 4.350 0.001 0.000 0.190 266 E C 2.001 178.592 176.600 -0.014 0.000 0.979 266 E CA 1.206 57.604 56.400 -0.003 0.000 0.807 266 E CB -0.351 29.362 29.700 0.022 0.000 0.761 266 E HN 0.656 nan 8.360 nan 0.000 0.454 267 W N 0.040 121.206 121.300 -0.224 0.000 2.374 267 W HA -0.232 4.428 4.660 0.000 0.000 0.288 267 W C 0.793 177.255 176.519 -0.095 0.000 1.218 267 W CA 1.288 58.508 57.345 -0.208 0.000 1.245 267 W CB -0.096 29.184 29.460 -0.301 0.000 1.126 267 W HN 0.209 nan 8.180 nan 0.000 0.545 268 Y N -0.053 120.273 120.300 0.044 0.000 2.314 268 Y HA 0.115 4.665 4.550 0.001 0.000 0.294 268 Y C 2.551 178.435 175.900 -0.027 0.000 1.119 268 Y CA 0.743 58.844 58.100 0.002 0.000 1.179 268 Y CB -1.431 36.900 38.460 -0.216 0.000 1.025 268 Y HN 0.069 nan 8.280 nan 0.000 0.541 269 G N 0.580 109.431 108.800 0.086 0.000 2.699 269 G HA2 -0.535 3.425 3.960 0.001 0.000 0.347 269 G HA3 -0.535 3.425 3.960 0.001 0.000 0.347 269 G C 1.590 176.502 174.900 0.020 0.000 1.225 269 G CA 2.482 47.585 45.100 0.006 0.000 0.973 269 G HN 0.431 nan 8.290 nan 0.000 0.551 270 T N -0.364 114.141 114.554 -0.082 0.000 2.649 270 T HA -0.274 4.076 4.350 0.001 0.000 0.268 270 T C 2.100 176.822 174.700 0.037 0.000 1.036 270 T CA 2.775 64.817 62.100 -0.096 0.000 1.157 270 T CB -0.456 68.260 68.868 -0.253 0.000 0.861 270 T HN 0.557 nan 8.240 nan 0.000 0.445 271 Y N -0.079 120.302 120.300 0.135 0.000 2.315 271 Y HA -0.030 4.520 4.550 0.001 0.000 0.288 271 Y C 2.212 178.281 175.900 0.282 0.000 1.154 271 Y CA 0.143 58.376 58.100 0.221 0.000 1.229 271 Y CB -0.140 38.508 38.460 0.313 0.000 0.980 271 Y HN 0.232 nan 8.280 nan 0.000 0.540 272 L N 0.380 121.829 121.223 0.377 0.000 2.478 272 L HA -0.107 4.233 4.340 0.001 0.000 0.223 272 L C 1.188 178.201 176.870 0.238 0.000 1.140 272 L CA 0.882 55.932 54.840 0.349 0.000 0.842 272 L CB -1.000 41.180 42.059 0.201 0.000 0.953 272 L HN 0.344 nan 8.230 nan 0.000 0.452 273 N N 0.452 119.257 118.700 0.174 0.000 2.708 273 N HA -0.258 4.482 4.740 0.001 0.000 0.249 273 N C 0.973 176.487 175.510 0.007 0.000 1.097 273 N CA 0.768 53.876 53.050 0.098 0.000 0.710 273 N CB -0.766 37.809 38.487 0.146 0.000 1.032 273 N HN 0.584 nan 8.380 nan 0.000 0.551 274 G N -0.147 108.640 108.800 -0.022 0.000 2.176 274 G HA2 -0.238 3.723 3.960 0.001 0.000 0.252 274 G HA3 -0.238 3.723 3.960 0.001 0.000 0.252 274 G C 0.536 175.323 174.900 -0.188 0.000 1.024 274 G CA 0.214 45.267 45.100 -0.078 0.000 0.755 274 G HN 0.829 nan 8.290 nan 0.000 0.507 275 L N -0.562 120.454 121.223 -0.344 0.000 4.001 275 L HA -0.213 4.127 4.340 0.001 0.000 0.413 275 L C 2.099 178.530 176.870 -0.732 0.000 1.185 275 L CA 1.927 56.305 54.840 -0.770 0.000 0.963 275 L CB -1.545 40.242 42.059 -0.453 0.000 1.976 275 L HN 0.791 nan 8.230 nan 0.000 0.939 276 D N -0.715 119.413 120.400 -0.453 0.000 2.263 276 D HA -0.242 4.398 4.640 0.001 0.000 0.208 276 D C 1.802 178.008 176.300 -0.157 0.000 0.971 276 D CA 1.778 55.652 54.000 -0.210 0.000 0.867 276 D CB -0.493 40.275 40.800 -0.054 0.000 0.929 276 D HN 0.610 nan 8.370 nan 0.000 0.492 277 F N 0.645 120.580 119.950 -0.024 0.000 2.748 277 F HA 0.228 4.756 4.527 0.001 0.000 0.299 277 F C 0.660 176.434 175.800 -0.044 0.000 1.154 277 F CA -0.735 57.266 58.000 0.001 0.000 1.446 277 F CB -0.783 38.197 39.000 -0.034 0.000 1.112 277 F HN -0.292 nan 8.300 nan 0.000 0.584 278 V N 3.628 123.354 119.914 -0.314 0.000 2.385 278 V HA 0.241 4.361 4.120 0.001 0.000 0.269 278 V C -0.173 175.940 176.094 0.031 0.000 1.043 278 V CA -0.666 61.550 62.300 -0.140 0.000 0.906 278 V CB 0.737 32.403 31.823 -0.262 0.000 0.995 278 V HN 0.167 nan 8.190 nan 0.000 0.467 279 Q N 5.242 125.140 119.800 0.163 0.000 2.241 279 Q HA 0.495 4.836 4.340 0.001 0.000 0.262 279 Q C -2.541 173.515 176.000 0.093 0.000 1.014 279 Q CA -2.668 53.200 55.803 0.109 0.000 0.885 279 Q CB 0.894 29.708 28.738 0.127 0.000 1.311 279 Q HN 0.375 nan 8.270 nan 0.000 0.461 280 P HA 0.089 nan 4.420 nan 0.000 0.263 280 P C 0.508 177.836 177.300 0.047 0.000 1.195 280 P CA 1.202 64.327 63.100 0.042 0.000 0.762 280 P CB 0.257 31.973 31.700 0.027 0.000 0.799 281 G N 3.178 112.002 108.800 0.041 0.000 2.217 281 G HA2 -0.257 3.703 3.960 0.001 0.000 0.246 281 G HA3 -0.257 3.703 3.960 0.001 0.000 0.246 281 G C 1.024 175.949 174.900 0.043 0.000 0.990 281 G CA 0.301 45.419 45.100 0.032 0.000 0.627 281 G HN 0.418 nan 8.290 nan 0.000 0.522 282 D N 0.499 120.951 120.400 0.087 0.000 2.084 282 D HA -0.046 4.595 4.640 0.001 0.000 0.194 282 D C 2.726 179.070 176.300 0.074 0.000 0.990 282 D CA 1.545 55.616 54.000 0.118 0.000 0.826 282 D CB -0.205 40.778 40.800 0.304 0.000 0.971 282 D HN 0.342 nan 8.370 nan 0.000 0.453 283 M N 0.447 120.095 119.600 0.081 0.000 2.149 283 M HA -0.108 4.373 4.480 0.001 0.000 0.261 283 M C 2.092 178.370 176.300 -0.037 0.000 1.064 283 M CA 1.106 56.404 55.300 -0.002 0.000 1.102 283 M CB -1.074 31.510 32.600 -0.026 0.000 1.369 283 M HN 0.153 nan 8.290 nan 0.000 0.408 284 E N 0.545 120.734 120.200 -0.017 0.000 2.047 284 E HA -0.212 4.139 4.350 0.001 0.000 0.191 284 E C 2.074 178.651 176.600 -0.038 0.000 0.987 284 E CA 0.961 57.345 56.400 -0.027 0.000 0.799 284 E CB -0.093 29.598 29.700 -0.014 0.000 0.752 284 E HN 0.319 nan 8.360 nan 0.000 0.449 285 L N 1.046 122.251 121.223 -0.030 0.000 2.043 285 L HA -0.195 4.146 4.340 0.001 0.000 0.212 285 L C 2.034 178.863 176.870 -0.068 0.000 1.075 285 L CA 1.726 56.538 54.840 -0.046 0.000 0.752 285 L CB -0.271 41.769 42.059 -0.032 0.000 0.891 285 L HN 0.237 nan 8.230 nan 0.000 0.432 286 I N -0.995 119.537 120.570 -0.063 0.000 2.439 286 I HA -0.179 3.991 4.170 0.001 0.000 0.251 286 I C 1.498 177.576 176.117 -0.065 0.000 1.139 286 I CA 0.546 61.810 61.300 -0.062 0.000 1.438 286 I CB -0.234 37.706 38.000 -0.099 0.000 1.085 286 I HN 0.338 nan 8.210 nan 0.000 0.427 287 Q N 3.055 122.802 119.800 -0.088 0.000 3.004 287 Q HA 0.051 4.391 4.340 0.001 0.000 0.256 287 Q C -0.641 175.307 176.000 -0.087 0.000 1.387 287 Q CA 0.149 55.891 55.803 -0.101 0.000 0.962 287 Q CB -0.058 28.632 28.738 -0.080 0.000 1.676 287 Q HN 0.445 nan 8.270 nan 0.000 0.568 288 Q N 2.611 122.364 119.800 -0.080 0.000 3.244 288 Q HA 0.175 4.516 4.340 0.001 0.000 0.249 288 Q C -2.161 173.818 176.000 -0.036 0.000 0.951 288 Q CA -1.689 54.072 55.803 -0.070 0.000 0.740 288 Q CB 1.534 30.194 28.738 -0.129 0.000 1.334 288 Q HN 0.435 nan 8.270 nan 0.000 0.448 289 P HA -0.248 nan 4.420 nan 0.000 0.218 289 P C 0.737 177.974 177.300 -0.106 0.000 1.152 289 P CA 2.069 65.005 63.100 -0.274 0.000 0.857 289 P CB 0.216 31.814 31.700 -0.170 0.000 0.787 290 G N -0.844 107.933 108.800 -0.039 0.000 2.584 290 G HA2 -0.225 3.736 3.960 0.001 0.000 0.229 290 G HA3 -0.225 3.736 3.960 0.001 0.000 0.229 290 G C 0.144 175.068 174.900 0.039 0.000 1.320 290 G CA 0.165 45.246 45.100 -0.032 0.000 0.891 290 G HN 0.162 nan 8.290 nan 0.000 0.573 291 D N 0.090 120.540 120.400 0.083 0.000 2.349 291 D HA 0.320 4.961 4.640 0.001 0.000 0.215 291 D C 0.878 177.432 176.300 0.424 0.000 1.016 291 D CA 1.978 56.117 54.000 0.232 0.000 0.870 291 D CB 0.129 41.079 40.800 0.251 0.000 0.917 291 D HN 0.584 nan 8.370 nan 0.000 0.524 292 F N -1.128 118.946 119.950 0.206 0.000 2.858 292 F HA 0.470 4.997 4.527 0.001 0.000 0.319 292 F C -2.425 173.490 175.800 0.191 0.000 1.166 292 F CA -1.582 56.558 58.000 0.234 0.000 0.899 292 F CB 0.985 40.171 39.000 0.311 0.000 1.332 292 F HN -0.300 nan 8.300 nan 0.000 0.461 293 L N 2.340 123.776 121.223 0.355 0.000 2.372 293 L HA 0.868 5.208 4.340 0.001 0.000 0.274 293 L C -0.275 176.806 176.870 0.352 0.000 0.988 293 L CA -0.336 54.623 54.840 0.199 0.000 0.833 293 L CB 1.374 43.618 42.059 0.308 0.000 1.236 293 L HN 1.035 nan 8.230 nan 0.000 0.410 294 G N 5.750 114.707 108.800 0.262 0.000 2.395 294 G HA2 0.583 4.543 3.960 0.001 0.000 0.283 294 G HA3 0.583 4.543 3.960 0.001 0.000 0.283 294 G C -0.773 174.215 174.900 0.145 0.000 1.178 294 G CA -0.370 44.890 45.100 0.267 0.000 0.837 294 G HN 0.454 nan 8.290 nan 0.000 0.518 295 I N 1.482 122.143 120.570 0.152 0.000 2.608 295 I HA 0.375 4.545 4.170 0.001 0.000 0.295 295 I C -1.037 175.168 176.117 0.147 0.000 1.049 295 I CA -1.309 60.083 61.300 0.154 0.000 1.063 295 I CB 2.202 40.329 38.000 0.211 0.000 1.248 295 I HN 0.295 nan 8.210 nan 0.000 0.424 296 N N 4.874 123.652 118.700 0.130 0.000 2.399 296 N HA 0.453 5.193 4.740 0.001 0.000 0.284 296 N C -1.435 174.171 175.510 0.159 0.000 1.025 296 N CA -0.368 52.746 53.050 0.107 0.000 0.885 296 N CB 2.055 40.592 38.487 0.083 0.000 1.339 296 N HN 0.535 nan 8.380 nan 0.000 0.487 297 Y N 1.649 121.880 120.300 -0.115 0.000 2.524 297 Y HA 0.449 4.999 4.550 0.001 0.000 0.347 297 Y C -0.778 174.922 175.900 -0.334 0.000 1.005 297 Y CA -0.463 57.548 58.100 -0.148 0.000 1.025 297 Y CB 1.204 39.501 38.460 -0.272 0.000 1.275 297 Y HN 0.575 nan 8.280 nan 0.000 0.460 298 Y N 1.292 121.079 120.300 -0.856 0.000 2.844 298 Y HA 0.318 4.868 4.550 0.001 0.000 0.256 298 Y C 0.547 176.130 175.900 -0.528 0.000 1.134 298 Y CA 0.524 58.373 58.100 -0.417 0.000 1.209 298 Y CB 1.342 39.745 38.460 -0.095 0.000 1.418 298 Y HN 0.611 nan 8.280 nan 0.000 0.459 299 T N 0.350 114.502 114.554 -0.671 0.000 2.786 299 T HA 0.438 4.788 4.350 0.001 0.000 0.316 299 T C -1.510 173.115 174.700 -0.126 0.000 1.503 299 T CA -0.976 60.980 62.100 -0.240 0.000 1.019 299 T CB 1.190 70.092 68.868 0.057 0.000 1.415 299 T HN 0.255 nan 8.240 nan 0.000 0.496 300 R N 1.138 121.755 120.500 0.194 0.000 2.583 300 R HA 0.797 5.137 4.340 0.001 0.000 0.268 300 R C -0.350 176.009 176.300 0.099 0.000 1.101 300 R CA -0.668 55.586 56.100 0.257 0.000 1.180 300 R CB 0.486 31.003 30.300 0.362 0.000 1.128 300 R HN 0.610 nan 8.270 nan 0.000 0.568 301 S N 0.725 116.468 115.700 0.071 0.000 2.513 301 S HA 0.524 4.995 4.470 0.001 0.000 0.299 301 S C -0.262 174.337 174.600 -0.002 0.000 1.087 301 S CA -1.050 57.155 58.200 0.007 0.000 1.012 301 S CB 1.403 64.590 63.200 -0.022 0.000 1.044 301 S HN 0.460 nan 8.310 nan 0.000 0.485 302 I N 3.080 123.636 120.570 -0.023 0.000 2.339 302 I HA 0.468 4.638 4.170 0.001 0.000 0.290 302 I C -0.861 175.223 176.117 -0.055 0.000 0.994 302 I CA -0.770 60.512 61.300 -0.030 0.000 1.191 302 I CB 0.848 38.832 38.000 -0.027 0.000 1.343 302 I HN 0.618 nan 8.210 nan 0.000 0.458 303 I N 7.078 127.616 120.570 -0.052 0.000 2.474 303 I HA 0.485 4.656 4.170 0.001 0.000 0.294 303 I C 0.272 176.356 176.117 -0.055 0.000 1.005 303 I CA -0.373 60.889 61.300 -0.064 0.000 1.113 303 I CB 1.559 39.514 38.000 -0.074 0.000 1.289 303 I HN 0.578 nan 8.210 nan 0.000 0.436 304 R N 2.690 123.156 120.500 -0.056 0.000 2.888 304 R HA 0.830 5.170 4.340 0.001 0.000 0.266 304 R C -0.768 175.506 176.300 -0.044 0.000 1.020 304 R CA -0.849 55.226 56.100 -0.041 0.000 0.963 304 R CB 1.513 31.795 30.300 -0.029 0.000 1.197 304 R HN 0.465 nan 8.270 nan 0.000 0.481 305 S N -0.088 115.594 115.700 -0.030 0.000 2.617 305 S HA 0.585 5.055 4.470 0.001 0.000 0.283 305 S C -0.551 174.047 174.600 -0.002 0.000 1.189 305 S CA -0.137 58.050 58.200 -0.022 0.000 1.036 305 S CB 1.056 64.248 63.200 -0.014 0.000 1.014 305 S HN 0.700 nan 8.310 nan 0.000 0.522 306 T N 0.625 115.186 114.554 0.011 0.000 2.812 306 T HA 0.480 4.830 4.350 0.001 0.000 0.294 306 T C -0.599 174.127 174.700 0.044 0.000 1.159 306 T CA -0.914 61.200 62.100 0.023 0.000 1.008 306 T CB 1.274 70.154 68.868 0.020 0.000 1.289 306 T HN 0.569 nan 8.240 nan 0.000 0.514 307 N N 0.963 119.688 118.700 0.041 0.000 2.553 307 N HA 0.157 4.897 4.740 0.001 0.000 0.298 307 N C -0.888 174.646 175.510 0.040 0.000 1.596 307 N CA -0.308 52.771 53.050 0.047 0.000 0.910 307 N CB 0.421 38.929 38.487 0.036 0.000 1.336 307 N HN 0.732 nan 8.380 nan 0.000 0.497 308 D N -0.322 120.105 120.400 0.045 0.000 2.469 308 D HA 0.130 4.770 4.640 0.001 0.000 0.278 308 D C 0.789 177.117 176.300 0.047 0.000 1.231 308 D CA -0.483 53.542 54.000 0.041 0.000 1.075 308 D CB 0.389 41.213 40.800 0.041 0.000 1.121 308 D HN -0.050 nan 8.370 nan 0.000 0.571 309 A N -0.796 122.053 122.820 0.049 0.000 2.411 309 A HA 0.332 4.652 4.320 0.001 0.000 0.251 309 A C 0.634 178.270 177.584 0.086 0.000 1.317 309 A CA -0.103 51.970 52.037 0.060 0.000 0.904 309 A CB -1.193 17.840 19.000 0.055 0.000 0.993 309 A HN 0.527 nan 8.150 nan 0.000 0.504 310 S N -0.859 114.890 115.700 0.081 0.000 2.646 310 S HA 0.467 4.937 4.470 0.001 0.000 0.276 310 S C 1.147 175.790 174.600 0.072 0.000 1.222 310 S CA -0.607 57.647 58.200 0.090 0.000 1.014 310 S CB 0.926 64.162 63.200 0.060 0.000 0.991 310 S HN 0.243 nan 8.310 nan 0.000 0.533 311 L N 0.956 122.176 121.223 -0.004 0.000 1.971 311 L HA -0.087 4.254 4.340 0.001 0.000 0.215 311 L C 1.970 178.888 176.870 0.080 0.000 1.072 311 L CA 2.029 56.771 54.840 -0.163 0.000 0.758 311 L CB -1.150 40.345 42.059 -0.941 0.000 0.889 311 L HN 0.882 nan 8.230 nan 0.000 0.433 312 L N -0.967 120.201 121.223 -0.091 0.000 2.240 312 L HA -0.075 4.265 4.340 0.001 0.000 0.211 312 L C 0.846 177.765 176.870 0.081 0.000 1.106 312 L CA 0.422 55.227 54.840 -0.058 0.000 0.793 312 L CB -0.040 41.747 42.059 -0.454 0.000 0.927 312 L HN 0.487 nan 8.230 nan 0.000 0.446 313 Q N -0.192 119.650 119.800 0.071 0.000 2.470 313 Q HA -0.166 4.174 4.340 0.001 0.000 0.294 313 Q C -0.920 175.083 176.000 0.004 0.000 1.356 313 Q CA -0.016 55.841 55.803 0.090 0.000 0.805 313 Q CB -1.697 27.176 28.738 0.225 0.000 1.157 313 Q HN 0.228 nan 8.270 nan 0.000 0.431 314 V N 0.252 120.131 119.914 -0.059 0.000 2.876 314 V HA 0.535 4.655 4.120 0.001 0.000 0.312 314 V C -0.228 175.829 176.094 -0.061 0.000 1.085 314 V CA -0.654 61.593 62.300 -0.087 0.000 0.945 314 V CB 2.224 33.955 31.823 -0.154 0.000 1.017 314 V HN 0.336 nan 8.190 nan 0.000 0.428 315 E N 2.236 122.402 120.200 -0.057 0.000 2.238 315 E HA 0.472 4.823 4.350 0.001 0.000 0.267 315 E C -1.002 175.544 176.600 -0.091 0.000 0.887 315 E CA -0.652 55.716 56.400 -0.053 0.000 0.769 315 E CB 1.984 31.665 29.700 -0.031 0.000 1.187 315 E HN 0.678 nan 8.360 nan 0.000 0.416 316 Q N 3.829 123.546 119.800 -0.139 0.000 2.430 316 Q HA 0.267 4.607 4.340 0.001 0.000 0.245 316 Q C -1.115 174.639 176.000 -0.409 0.000 1.021 316 Q CA -0.694 54.976 55.803 -0.222 0.000 0.867 316 Q CB 1.188 29.810 28.738 -0.193 0.000 1.210 316 Q HN 0.429 nan 8.270 nan 0.000 0.487 317 V N 5.363 125.136 119.914 -0.235 0.000 2.493 317 V HA -0.076 4.044 4.120 0.001 0.000 0.292 317 V C 0.274 176.243 176.094 -0.208 0.000 1.016 317 V CA 0.215 62.404 62.300 -0.185 0.000 1.097 317 V CB 0.074 31.858 31.823 -0.065 0.000 0.947 317 V HN 0.721 nan 8.190 nan 0.000 0.479 318 H N 6.006 125.115 119.070 0.064 0.000 3.109 318 H HA 0.212 4.769 4.556 0.001 0.000 0.266 318 H C 0.242 175.621 175.328 0.085 0.000 1.334 318 H CA -0.561 55.539 56.048 0.086 0.000 1.456 318 H CB 0.354 30.174 29.762 0.097 0.000 1.587 318 H HN 0.454 nan 8.280 nan 0.000 0.500 319 M N 2.809 122.506 119.600 0.163 0.000 2.356 319 M HA -0.043 4.437 4.480 0.001 0.000 0.348 319 M C 1.288 177.683 176.300 0.158 0.000 1.595 319 M CA 0.537 55.917 55.300 0.133 0.000 1.095 319 M CB -0.025 32.639 32.600 0.108 0.000 1.963 319 M HN 0.531 nan 8.290 nan 0.000 0.459 320 E N 0.983 121.262 120.200 0.133 0.000 2.318 320 E HA -0.017 4.333 4.350 0.001 0.000 0.193 320 E C 0.186 176.852 176.600 0.110 0.000 0.998 320 E CA 0.058 56.530 56.400 0.121 0.000 0.859 320 E CB 0.406 30.166 29.700 0.099 0.000 0.812 320 E HN 0.570 nan 8.360 nan 0.000 0.492 321 E N 1.433 121.698 120.200 0.108 0.000 2.442 321 E HA 0.011 4.361 4.350 0.001 0.000 0.260 321 E C -2.318 174.357 176.600 0.126 0.000 1.148 321 E CA -1.807 54.656 56.400 0.106 0.000 0.976 321 E CB -0.362 29.401 29.700 0.106 0.000 0.967 321 E HN -0.158 nan 8.360 nan 0.000 0.454 322 P HA -0.214 nan 4.420 nan 0.000 0.169 322 P C -0.741 176.661 177.300 0.170 0.000 0.878 322 P CA 0.741 63.920 63.100 0.133 0.000 0.999 322 P CB -0.280 31.503 31.700 0.138 0.000 1.234 323 V N 0.475 120.476 119.914 0.144 0.000 3.001 323 V HA 0.825 4.945 4.120 0.001 0.000 0.314 323 V C 0.505 176.653 176.094 0.090 0.000 1.099 323 V CA -0.443 61.954 62.300 0.162 0.000 0.989 323 V CB 1.956 33.873 31.823 0.156 0.000 1.040 323 V HN 0.405 nan 8.190 nan 0.000 0.434 324 T N -1.484 113.101 114.554 0.052 0.000 2.729 324 T HA 0.215 4.565 4.350 0.001 0.000 0.298 324 T C 0.677 175.251 174.700 -0.209 0.000 1.013 324 T CA 0.722 62.750 62.100 -0.119 0.000 0.957 324 T CB 0.435 69.141 68.868 -0.269 0.000 1.130 324 T HN 0.834 nan 8.240 nan 0.000 0.526 325 D N -0.899 119.306 120.400 -0.324 0.000 2.392 325 D HA 0.046 4.687 4.640 0.001 0.000 0.228 325 D C 1.394 177.428 176.300 -0.445 0.000 1.003 325 D CA 0.648 54.461 54.000 -0.311 0.000 0.917 325 D CB -0.330 40.279 40.800 -0.319 0.000 0.890 325 D HN 0.521 nan 8.370 nan 0.000 0.532 326 M N -1.799 117.405 119.600 -0.661 0.000 2.371 326 M HA 0.202 4.682 4.480 0.001 0.000 0.246 326 M C 1.094 177.130 176.300 -0.440 0.000 1.103 326 M CA 0.371 55.086 55.300 -0.976 0.000 1.010 326 M CB 1.023 32.535 32.600 -1.814 0.000 1.457 326 M HN 0.093 nan 8.290 nan 0.000 0.486 327 G N 0.017 108.720 108.800 -0.161 0.000 2.136 327 G HA2 -0.196 3.764 3.960 0.001 0.000 0.242 327 G HA3 -0.196 3.764 3.960 0.001 0.000 0.242 327 G C -0.741 174.381 174.900 0.369 0.000 0.989 327 G CA -0.428 44.748 45.100 0.126 0.000 0.682 327 G HN 0.398 nan 8.290 nan 0.000 0.522 328 W N 1.449 122.783 121.300 0.057 0.000 2.338 328 W HA 0.624 5.284 4.660 0.001 0.000 0.307 328 W C 0.643 177.251 176.519 0.147 0.000 1.167 328 W CA -2.038 55.372 57.345 0.108 0.000 1.208 328 W CB 0.423 29.939 29.460 0.094 0.000 1.228 328 W HN 0.370 nan 8.180 nan 0.000 0.499 329 E N 2.633 123.055 120.200 0.370 0.000 2.415 329 E HA 0.037 4.388 4.350 0.001 0.000 0.262 329 E C -0.362 176.465 176.600 0.379 0.000 1.038 329 E CA -0.038 56.546 56.400 0.307 0.000 0.921 329 E CB 0.606 30.447 29.700 0.235 0.000 0.950 329 E HN 0.158 nan 8.360 nan 0.000 0.438 330 I N 4.960 125.747 120.570 0.362 0.000 2.377 330 I HA 0.106 4.277 4.170 0.001 0.000 0.282 330 I C -0.561 175.768 176.117 0.355 0.000 1.091 330 I CA -0.219 61.327 61.300 0.410 0.000 1.207 330 I CB -0.150 38.063 38.000 0.354 0.000 1.429 330 I HN 0.520 nan 8.210 nan 0.000 0.491 331 H N 7.701 126.929 119.070 0.264 0.000 2.418 331 H HA 0.349 4.905 4.556 0.001 0.000 0.238 331 H C -1.603 173.796 175.328 0.118 0.000 1.403 331 H CA -1.565 54.587 56.048 0.174 0.000 1.419 331 H CB 1.144 31.025 29.762 0.198 0.000 1.463 331 H HN 0.231 nan 8.280 nan 0.000 0.515 332 P HA -0.236 nan 4.420 nan 0.000 0.218 332 P C 1.413 178.606 177.300 -0.179 0.000 1.146 332 P CA 1.063 63.864 63.100 -0.498 0.000 0.813 332 P CB 0.634 31.958 31.700 -0.626 0.000 0.778 333 E N 0.369 120.411 120.200 -0.263 0.000 2.085 333 E HA -0.129 4.221 4.350 0.001 0.000 0.194 333 E C 1.906 178.521 176.600 0.025 0.000 0.994 333 E CA 1.289 57.601 56.400 -0.148 0.000 0.801 333 E CB -0.181 29.343 29.700 -0.292 0.000 0.743 333 E HN 0.169 nan 8.360 nan 0.000 0.453 334 S N 0.152 115.927 115.700 0.126 0.000 2.419 334 S HA -0.125 4.346 4.470 0.001 0.000 0.233 334 S C 1.461 176.048 174.600 -0.021 0.000 1.016 334 S CA 0.786 59.038 58.200 0.087 0.000 0.974 334 S CB -0.357 63.085 63.200 0.404 0.000 0.786 334 S HN 0.385 nan 8.310 nan 0.000 0.492 335 F N 0.663 120.432 119.950 -0.303 0.000 2.113 335 F HA -0.197 4.330 4.527 0.001 0.000 0.297 335 F C 2.313 177.924 175.800 -0.314 0.000 1.103 335 F CA 1.255 58.878 58.000 -0.628 0.000 1.248 335 F CB -0.218 38.575 39.000 -0.346 0.000 0.999 335 F HN 0.283 nan 8.300 nan 0.000 0.475 336 Y N 1.450 121.631 120.300 -0.199 0.000 2.181 336 Y HA -0.222 4.329 4.550 0.001 0.000 0.288 336 Y C 2.303 178.089 175.900 -0.190 0.000 1.146 336 Y CA 1.631 59.594 58.100 -0.227 0.000 1.164 336 Y CB -0.482 37.918 38.460 -0.099 0.000 0.982 336 Y HN -0.172 nan 8.280 nan 0.000 0.515 337 K N 0.273 120.533 120.400 -0.233 0.000 2.057 337 K HA -0.156 4.164 4.320 0.001 0.000 0.207 337 K C 2.082 178.565 176.600 -0.196 0.000 1.049 337 K CA 1.443 57.577 56.287 -0.255 0.000 0.931 337 K CB -0.764 31.585 32.500 -0.252 0.000 0.714 337 K HN 0.434 nan 8.250 nan 0.000 0.440 338 L N 1.131 122.273 121.223 -0.135 0.000 2.072 338 L HA -0.064 4.276 4.340 0.001 0.000 0.205 338 L C 2.072 178.835 176.870 -0.178 0.000 1.079 338 L CA 1.317 56.145 54.840 -0.020 0.000 0.752 338 L CB -0.497 41.595 42.059 0.054 0.000 0.906 338 L HN 0.038 nan 8.230 nan 0.000 0.436 339 L N -0.800 120.167 121.223 -0.427 0.000 2.046 339 L HA -0.214 4.126 4.340 0.001 0.000 0.208 339 L C 2.361 178.779 176.870 -0.753 0.000 1.077 339 L CA 1.864 56.242 54.840 -0.771 0.000 0.747 339 L CB -1.044 40.201 42.059 -1.357 0.000 0.896 339 L HN 0.280 nan 8.230 nan 0.000 0.432 340 T N -1.002 113.194 114.554 -0.596 0.000 2.708 340 T HA -0.260 4.090 4.350 0.001 0.000 0.266 340 T C 2.000 176.628 174.700 -0.118 0.000 1.037 340 T CA 1.574 63.526 62.100 -0.247 0.000 1.146 340 T CB -0.234 68.421 68.868 -0.355 0.000 0.865 340 T HN 0.256 nan 8.240 nan 0.000 0.435 341 R N 0.414 120.845 120.500 -0.116 0.000 2.115 341 R HA -0.029 4.311 4.340 0.001 0.000 0.230 341 R C 2.058 178.343 176.300 -0.026 0.000 1.111 341 R CA 0.992 57.065 56.100 -0.045 0.000 0.976 341 R CB -0.229 30.086 30.300 0.025 0.000 0.870 341 R HN 0.253 nan 8.270 nan 0.000 0.445 342 I N 0.915 121.483 120.570 -0.003 0.000 2.286 342 I HA -0.154 4.016 4.170 0.001 0.000 0.245 342 I C 2.172 178.304 176.117 0.025 0.000 1.104 342 I CA 1.268 62.624 61.300 0.095 0.000 1.397 342 I CB -1.177 36.859 38.000 0.060 0.000 1.072 342 I HN 0.243 nan 8.210 nan 0.000 0.417 343 E N 1.518 121.730 120.200 0.021 0.000 2.028 343 E HA -0.238 4.112 4.350 0.001 0.000 0.191 343 E C 2.246 178.824 176.600 -0.037 0.000 0.988 343 E CA 1.525 57.965 56.400 0.067 0.000 0.799 343 E CB -0.155 29.692 29.700 0.245 0.000 0.755 343 E HN 0.268 nan 8.360 nan 0.000 0.447 344 K N 0.014 120.382 120.400 -0.053 0.000 2.059 344 K HA -0.148 4.173 4.320 0.001 0.000 0.212 344 K C -0.150 176.325 176.600 -0.210 0.000 1.050 344 K CA 1.832 58.056 56.287 -0.106 0.000 0.927 344 K CB -0.063 32.378 32.500 -0.097 0.000 0.714 344 K HN 0.210 nan 8.250 nan 0.000 0.447 345 D N -2.475 117.715 120.400 -0.350 0.000 2.392 345 D HA 0.189 4.829 4.640 0.001 0.000 0.246 345 D C 0.798 176.688 176.300 -0.684 0.000 1.013 345 D CA -0.340 53.268 54.000 -0.653 0.000 0.993 345 D CB 0.723 40.851 40.800 -1.121 0.000 1.219 345 D HN 0.016 nan 8.370 nan 0.000 0.538 346 F N -0.264 119.473 119.950 -0.356 0.000 2.547 346 F HA -0.394 4.133 4.527 0.001 0.000 0.723 346 F C 2.128 177.030 175.800 -1.497 0.000 0.486 346 F CA 1.736 59.173 58.000 -0.937 0.000 0.723 346 F CB -2.017 36.521 39.000 -0.769 0.000 1.597 346 F HN 0.424 nan 8.300 nan 0.000 0.271 347 S N 2.210 117.440 115.700 -0.782 0.000 2.603 347 S HA 0.005 4.475 4.470 0.001 0.000 0.220 347 S C 0.527 175.041 174.600 -0.144 0.000 0.967 347 S CA 0.320 58.266 58.200 -0.424 0.000 0.920 347 S CB -0.883 62.272 63.200 -0.075 0.000 0.773 347 S HN 0.678 nan 8.310 nan 0.000 0.529 348 K N 1.516 121.817 120.400 -0.166 0.000 2.166 348 K HA 0.319 4.639 4.320 0.001 0.000 0.258 348 K C 1.173 177.759 176.600 -0.023 0.000 1.207 348 K CA 0.446 56.687 56.287 -0.076 0.000 1.227 348 K CB -1.155 31.283 32.500 -0.103 0.000 0.872 348 K HN 0.390 nan 8.250 nan 0.000 0.426 349 G N 2.132 110.964 108.800 0.053 0.000 3.597 349 G HA2 -0.270 3.691 3.960 0.001 0.000 0.202 349 G HA3 -0.270 3.691 3.960 0.001 0.000 0.202 349 G C -0.308 174.660 174.900 0.114 0.000 1.702 349 G CA -0.250 44.891 45.100 0.069 0.000 1.354 349 G HN 0.513 nan 8.290 nan 0.000 0.609 350 L N 4.537 125.847 121.223 0.144 0.000 2.578 350 L HA 0.425 4.765 4.340 0.001 0.000 0.279 350 L C -1.689 175.320 176.870 0.232 0.000 1.227 350 L CA -0.739 54.225 54.840 0.208 0.000 0.900 350 L CB -0.016 42.212 42.059 0.282 0.000 1.144 350 L HN 0.238 nan 8.230 nan 0.000 0.496 351 P HA 0.108 nan 4.420 nan 0.000 0.265 351 P C -0.748 176.746 177.300 0.323 0.000 1.193 351 P CA 0.473 63.737 63.100 0.274 0.000 0.765 351 P CB 0.329 32.210 31.700 0.302 0.000 0.823 352 I N 3.976 124.714 120.570 0.280 0.000 2.354 352 I HA 0.288 4.458 4.170 0.001 0.000 0.292 352 I C -0.425 175.819 176.117 0.210 0.000 0.989 352 I CA -0.699 60.770 61.300 0.282 0.000 1.188 352 I CB 1.178 39.349 38.000 0.285 0.000 1.342 352 I HN 0.067 nan 8.210 nan 0.000 0.457 353 L N 7.461 128.804 121.223 0.200 0.000 2.356 353 L HA 0.477 4.817 4.340 0.001 0.000 0.277 353 L C -0.257 176.692 176.870 0.132 0.000 0.996 353 L CA -0.254 54.616 54.840 0.051 0.000 0.822 353 L CB 1.764 43.695 42.059 -0.213 0.000 1.256 353 L HN 0.408 nan 8.230 nan 0.000 0.413 354 I N 3.108 123.781 120.570 0.171 0.000 2.278 354 I HA 0.091 4.261 4.170 0.001 0.000 0.296 354 I C 1.032 177.228 176.117 0.132 0.000 1.121 354 I CA 0.022 61.449 61.300 0.212 0.000 1.267 354 I CB 0.709 38.919 38.000 0.351 0.000 1.447 354 I HN 0.762 nan 8.210 nan 0.000 0.509 355 T N 1.181 115.755 114.554 0.033 0.000 3.113 355 T HA 0.051 4.401 4.350 0.001 0.000 0.256 355 T C 0.519 175.223 174.700 0.006 0.000 1.131 355 T CA 0.112 62.139 62.100 -0.121 0.000 1.074 355 T CB 0.076 68.826 68.868 -0.196 0.000 0.944 355 T HN 0.640 nan 8.240 nan 0.000 0.516 356 E N 0.423 120.644 120.200 0.035 0.000 2.415 356 E HA 0.294 4.644 4.350 0.001 0.000 0.302 356 E C -1.968 174.575 176.600 -0.096 0.000 0.907 356 E CA -0.631 55.811 56.400 0.070 0.000 0.798 356 E CB 1.049 30.801 29.700 0.087 0.000 1.315 356 E HN 0.305 nan 8.360 nan 0.000 0.396 357 N N 3.358 121.994 118.700 -0.106 0.000 2.452 357 N HA 0.597 5.338 4.740 0.001 0.000 0.277 357 N C -1.044 174.513 175.510 0.079 0.000 1.078 357 N CA -0.096 52.838 53.050 -0.192 0.000 0.947 357 N CB 1.955 40.442 38.487 -0.000 0.000 1.655 357 N HN 0.674 nan 8.380 nan 0.000 0.490 358 G N 1.053 109.867 108.800 0.022 0.000 2.335 358 G HA2 0.685 4.646 3.960 0.001 0.000 0.291 358 G HA3 0.685 4.646 3.960 0.001 0.000 0.291 358 G C -2.094 172.742 174.900 -0.108 0.000 1.261 358 G CA 0.019 45.233 45.100 0.190 0.000 0.871 358 G HN 0.758 nan 8.290 nan 0.000 0.491 359 A N -1.608 121.165 122.820 -0.079 0.000 2.604 359 A HA 0.976 5.296 4.320 0.001 0.000 0.295 359 A C -0.563 176.622 177.584 -0.665 0.000 1.067 359 A CA 0.357 52.130 52.037 -0.441 0.000 0.683 359 A CB 1.218 19.623 19.000 -0.991 0.000 1.281 359 A HN 2.442 nan 8.150 nan 0.000 0.407 360 A N 2.365 124.509 122.820 -1.127 0.000 2.271 360 A HA 0.759 5.080 4.320 0.001 0.000 0.317 360 A C -0.182 177.042 177.584 -0.601 0.000 1.245 360 A CA -0.359 51.034 52.037 -1.074 0.000 0.857 360 A CB 0.217 18.291 19.000 -1.544 0.000 1.175 360 A HN 0.828 nan 8.150 nan 0.000 0.512 361 M N 1.084 120.454 119.600 -0.384 0.000 2.719 361 M HA 0.521 5.001 4.480 0.001 0.000 0.291 361 M C -0.240 175.953 176.300 -0.179 0.000 1.264 361 M CA -0.545 54.610 55.300 -0.241 0.000 0.811 361 M CB 1.107 33.611 32.600 -0.159 0.000 1.756 361 M HN 0.667 nan 8.290 nan 0.000 0.464 362 R N 1.033 121.461 120.500 -0.120 0.000 2.340 362 R HA 0.404 4.745 4.340 0.001 0.000 0.300 362 R C -1.115 175.150 176.300 -0.058 0.000 1.069 362 R CA -0.448 55.606 56.100 -0.078 0.000 0.984 362 R CB 0.388 30.655 30.300 -0.055 0.000 1.003 362 R HN 0.446 nan 8.270 nan 0.000 0.459 363 D N 1.873 122.252 120.400 -0.036 0.000 2.248 363 D HA 0.239 4.879 4.640 0.001 0.000 0.246 363 D C -0.558 175.719 176.300 -0.039 0.000 1.027 363 D CA -0.316 53.665 54.000 -0.031 0.000 0.853 363 D CB 2.017 42.821 40.800 0.007 0.000 1.243 363 D HN 0.423 nan 8.370 nan 0.000 0.462 364 E N 1.304 121.463 120.200 -0.068 0.000 2.314 364 E HA 0.441 4.791 4.350 0.001 0.000 0.272 364 E C -1.330 175.196 176.600 -0.124 0.000 0.884 364 E CA -0.759 55.594 56.400 -0.078 0.000 0.753 364 E CB 1.725 31.395 29.700 -0.051 0.000 1.213 364 E HN 0.156 nan 8.360 nan 0.000 0.432 365 L N 3.470 124.607 121.223 -0.144 0.000 2.275 365 L HA 0.332 4.673 4.340 0.001 0.000 0.288 365 L C -0.860 175.952 176.870 -0.096 0.000 1.046 365 L CA -0.395 54.348 54.840 -0.161 0.000 0.805 365 L CB 1.647 43.585 42.059 -0.201 0.000 1.193 365 L HN 0.355 nan 8.230 nan 0.000 0.426 366 V N 4.350 124.215 119.914 -0.083 0.000 2.276 366 V HA 0.312 4.433 4.120 0.001 0.000 0.268 366 V C -0.297 175.767 176.094 -0.050 0.000 1.032 366 V CA -0.878 61.389 62.300 -0.055 0.000 0.810 366 V CB 0.347 32.144 31.823 -0.042 0.000 1.060 366 V HN 0.882 nan 8.190 nan 0.000 0.446 367 N N 3.901 122.573 118.700 -0.047 0.000 2.608 367 N HA -0.199 4.541 4.740 0.001 0.000 0.273 367 N C 1.259 176.742 175.510 -0.045 0.000 1.133 367 N CA 1.072 54.098 53.050 -0.040 0.000 0.726 367 N CB -0.641 37.828 38.487 -0.029 0.000 0.890 367 N HN 1.363 nan 8.380 nan 0.000 0.548 368 G N -0.064 108.702 108.800 -0.057 0.000 2.205 368 G HA2 -0.351 3.610 3.960 0.001 0.000 0.269 368 G HA3 -0.351 3.610 3.960 0.001 0.000 0.269 368 G C 0.016 174.877 174.900 -0.065 0.000 0.977 368 G CA 1.422 46.487 45.100 -0.058 0.000 0.652 368 G HN 0.910 nan 8.290 nan 0.000 0.539 369 Q N -1.127 118.630 119.800 -0.071 0.000 2.389 369 Q HA 0.767 5.107 4.340 0.001 0.000 0.277 369 Q C -1.156 174.793 176.000 -0.086 0.000 1.082 369 Q CA -1.391 54.372 55.803 -0.066 0.000 0.810 369 Q CB 1.788 30.504 28.738 -0.038 0.000 1.374 369 Q HN 0.212 nan 8.270 nan 0.000 0.422 370 I N 1.663 122.183 120.570 -0.084 0.000 2.354 370 I HA 0.179 4.350 4.170 0.001 0.000 0.286 370 I C -0.414 175.677 176.117 -0.043 0.000 1.007 370 I CA -0.234 61.014 61.300 -0.088 0.000 1.167 370 I CB 1.630 39.564 38.000 -0.111 0.000 1.320 370 I HN 0.674 nan 8.210 nan 0.000 0.458 371 E N 5.280 125.459 120.200 -0.033 0.000 1.979 371 E HA 0.027 4.377 4.350 0.001 0.000 0.285 371 E C -0.458 176.139 176.600 -0.005 0.000 1.188 371 E CA -0.126 56.268 56.400 -0.009 0.000 1.214 371 E CB -0.087 29.609 29.700 -0.006 0.000 1.210 371 E HN 0.491 nan 8.360 nan 0.000 0.477 372 D N 1.338 121.738 120.400 -0.000 0.000 2.801 372 D HA -0.029 4.612 4.640 0.001 0.000 0.232 372 D C 0.535 176.857 176.300 0.036 0.000 1.128 372 D CA -0.202 53.800 54.000 0.002 0.000 1.003 372 D CB 0.378 41.174 40.800 -0.007 0.000 1.110 372 D HN -0.017 nan 8.370 nan 0.000 0.477 373 T N 0.123 114.696 114.554 0.031 0.000 2.737 373 T HA -0.127 4.224 4.350 0.001 0.000 0.269 373 T C 1.989 176.679 174.700 -0.017 0.000 1.040 373 T CA 1.678 63.793 62.100 0.026 0.000 1.142 373 T CB -0.285 68.578 68.868 -0.008 0.000 0.861 373 T HN 0.568 nan 8.240 nan 0.000 0.456 374 G N 1.291 110.085 108.800 -0.010 0.000 2.480 374 G HA2 -0.280 3.680 3.960 0.001 0.000 0.216 374 G HA3 -0.280 3.680 3.960 0.001 0.000 0.216 374 G C 1.528 176.445 174.900 0.029 0.000 1.200 374 G CA 0.947 46.044 45.100 -0.004 0.000 0.782 374 G HN 0.428 nan 8.290 nan 0.000 0.554 375 R N -0.262 120.250 120.500 0.020 0.000 2.091 375 R HA -0.161 4.179 4.340 0.001 0.000 0.238 375 R C 2.251 178.628 176.300 0.127 0.000 1.136 375 R CA 1.932 58.056 56.100 0.040 0.000 0.959 375 R CB -0.720 29.580 30.300 0.000 0.000 0.856 375 R HN 0.708 nan 8.270 nan 0.000 0.437 376 H N -1.154 117.879 119.070 -0.061 0.000 2.265 376 H HA -0.129 4.428 4.556 0.001 0.000 0.295 376 H C 1.842 176.991 175.328 -0.300 0.000 1.084 376 H CA 1.451 57.371 56.048 -0.213 0.000 1.261 376 H CB -0.323 29.270 29.762 -0.282 0.000 1.360 376 H HN 0.429 nan 8.280 nan 0.000 0.487 377 G N -0.699 107.918 108.800 -0.305 0.000 2.450 377 G HA2 -0.344 3.616 3.960 0.001 0.000 0.220 377 G HA3 -0.344 3.616 3.960 0.001 0.000 0.220 377 G C 1.553 176.406 174.900 -0.078 0.000 1.130 377 G CA 0.907 45.809 45.100 -0.330 0.000 0.760 377 G HN 0.574 nan 8.290 nan 0.000 0.557 378 Y N 1.122 121.402 120.300 -0.033 0.000 2.200 378 Y HA 0.008 4.559 4.550 0.001 0.000 0.290 378 Y C 2.564 178.585 175.900 0.202 0.000 1.137 378 Y CA 1.140 59.310 58.100 0.117 0.000 1.163 378 Y CB -0.122 38.388 38.460 0.083 0.000 0.988 378 Y HN 0.184 nan 8.280 nan 0.000 0.518 379 I N 0.060 120.884 120.570 0.423 0.000 2.163 379 I HA -0.283 3.887 4.170 0.001 0.000 0.240 379 I C 2.518 178.779 176.117 0.240 0.000 1.081 379 I CA 1.868 63.441 61.300 0.454 0.000 1.353 379 I CB -0.546 37.764 38.000 0.517 0.000 1.054 379 I HN 0.297 nan 8.210 nan 0.000 0.407 380 E N 1.043 121.185 120.200 -0.097 0.000 2.038 380 E HA -0.269 4.081 4.350 0.001 0.000 0.195 380 E C 2.111 178.616 176.600 -0.159 0.000 1.000 380 E CA 1.439 57.626 56.400 -0.355 0.000 0.803 380 E CB 0.095 29.376 29.700 -0.697 0.000 0.750 380 E HN 0.324 nan 8.360 nan 0.000 0.448 381 E N -0.018 120.120 120.200 -0.104 0.000 2.085 381 E HA -0.196 4.155 4.350 0.001 0.000 0.194 381 E C 2.020 178.607 176.600 -0.022 0.000 0.994 381 E CA 1.303 57.654 56.400 -0.083 0.000 0.801 381 E CB -0.445 29.196 29.700 -0.099 0.000 0.743 381 E HN 0.474 nan 8.360 nan 0.000 0.453 382 H N -0.001 119.091 119.070 0.036 0.000 2.462 382 H HA 0.071 4.628 4.556 0.001 0.000 0.292 382 H C 2.070 177.638 175.328 0.399 0.000 1.049 382 H CA 0.670 56.873 56.048 0.259 0.000 1.334 382 H CB -0.069 29.841 29.762 0.248 0.000 1.404 382 H HN 0.042 nan 8.280 nan 0.000 0.544 383 L N 0.073 121.544 121.223 0.414 0.000 2.217 383 L HA -0.127 4.214 4.340 0.001 0.000 0.211 383 L C 1.983 179.191 176.870 0.564 0.000 1.107 383 L CA 1.035 56.182 54.840 0.512 0.000 0.783 383 L CB -0.119 42.273 42.059 0.554 0.000 0.919 383 L HN 0.231 nan 8.230 nan 0.000 0.442 384 K N -0.103 120.455 120.400 0.264 0.000 2.148 384 K HA -0.110 4.211 4.320 0.001 0.000 0.204 384 K C 2.191 178.864 176.600 0.123 0.000 1.050 384 K CA 1.181 57.442 56.287 -0.042 0.000 0.942 384 K CB -0.130 32.173 32.500 -0.329 0.000 0.724 384 K HN 0.272 nan 8.250 nan 0.000 0.446 385 A N 0.945 123.848 122.820 0.139 0.000 1.898 385 A HA -0.156 4.164 4.320 0.001 0.000 0.216 385 A C 2.367 180.048 177.584 0.162 0.000 1.181 385 A CA 1.280 53.394 52.037 0.129 0.000 0.620 385 A CB -0.876 18.184 19.000 0.100 0.000 0.819 385 A HN 0.390 nan 8.150 nan 0.000 0.442 386 C N -1.395 118.011 119.300 0.176 0.000 2.425 386 C HA -0.097 4.363 4.460 0.001 0.000 0.277 386 C C 2.609 177.755 174.990 0.260 0.000 1.280 386 C CA 1.075 60.226 59.018 0.221 0.000 1.744 386 C CB -1.517 26.460 27.740 0.396 0.000 1.989 386 C HN 0.728 nan 8.230 nan 0.000 0.491 387 H N 1.007 120.138 119.070 0.102 0.000 2.357 387 H HA -0.086 4.471 4.556 0.001 0.000 0.301 387 H C 2.528 177.826 175.328 -0.051 0.000 1.082 387 H CA 1.649 57.567 56.048 -0.217 0.000 1.342 387 H CB -0.269 29.311 29.762 -0.304 0.000 1.389 387 H HN 0.418 nan 8.280 nan 0.000 0.511 388 R N -0.462 120.154 120.500 0.193 0.000 2.115 388 R HA -0.138 4.202 4.340 0.001 0.000 0.230 388 R C 2.253 178.693 176.300 0.234 0.000 1.111 388 R CA 1.139 57.327 56.100 0.145 0.000 0.976 388 R CB -0.379 29.934 30.300 0.023 0.000 0.870 388 R HN 0.237 nan 8.270 nan 0.000 0.445 389 F N 1.307 121.355 119.950 0.162 0.000 2.113 389 F HA -0.042 4.486 4.527 0.001 0.000 0.297 389 F C 0.939 176.729 175.800 -0.016 0.000 1.103 389 F CA 0.678 58.735 58.000 0.094 0.000 1.248 389 F CB -0.125 38.860 39.000 -0.025 0.000 0.999 389 F HN -0.182 nan 8.300 nan 0.000 0.475 390 I N 1.057 121.512 120.570 -0.192 0.000 3.269 390 I HA 0.003 4.174 4.170 0.001 0.000 0.287 390 I C 1.824 177.730 176.117 -0.351 0.000 1.152 390 I CA 0.910 61.998 61.300 -0.354 0.000 1.263 390 I CB 0.386 38.166 38.000 -0.366 0.000 1.439 390 I HN 0.526 nan 8.210 nan 0.000 0.637 391 E N 0.680 120.675 120.200 -0.342 0.000 4.924 391 E HA -0.324 4.026 4.350 0.001 0.000 0.229 391 E C 0.787 177.280 176.600 -0.178 0.000 0.912 391 E CA 1.977 58.212 56.400 -0.274 0.000 1.857 391 E CB -1.009 28.493 29.700 -0.330 0.000 1.787 391 E HN 0.746 nan 8.360 nan 0.000 0.427 392 E N -0.598 119.499 120.200 -0.172 0.000 2.476 392 E HA 0.267 4.618 4.350 0.001 0.000 0.196 392 E C 0.933 177.435 176.600 -0.163 0.000 1.029 392 E CA 0.431 56.767 56.400 -0.105 0.000 0.896 392 E CB 0.632 30.340 29.700 0.013 0.000 1.012 392 E HN 0.578 nan 8.360 nan 0.000 0.475 393 G N 0.549 109.204 108.800 -0.242 0.000 2.163 393 G HA2 -0.209 3.751 3.960 0.001 0.000 0.213 393 G HA3 -0.209 3.751 3.960 0.001 0.000 0.213 393 G C 0.428 175.073 174.900 -0.424 0.000 0.991 393 G CA -0.313 44.638 45.100 -0.248 0.000 0.653 393 G HN 0.409 nan 8.290 nan 0.000 0.518 394 G N -0.214 108.108 108.800 -0.797 0.000 2.378 394 G HA2 0.457 4.418 3.960 0.001 0.000 0.255 394 G HA3 0.457 4.418 3.960 0.001 0.000 0.255 394 G C 0.513 175.000 174.900 -0.689 0.000 1.270 394 G CA -0.175 43.942 45.100 -1.638 0.000 0.876 394 G HN 0.174 nan 8.290 nan 0.000 0.521 395 Q N 1.028 120.667 119.800 -0.268 0.000 2.294 395 Q HA 0.083 4.423 4.340 0.001 0.000 0.256 395 Q C 0.262 176.397 176.000 0.224 0.000 0.907 395 Q CA -0.430 55.399 55.803 0.043 0.000 0.954 395 Q CB 0.341 29.140 28.738 0.103 0.000 1.102 395 Q HN 0.425 nan 8.270 nan 0.000 0.429 396 L N 1.270 122.680 121.223 0.311 0.000 2.315 396 L HA 0.117 4.457 4.340 0.001 0.000 0.283 396 L C 0.646 177.759 176.870 0.404 0.000 1.089 396 L CA 0.518 55.618 54.840 0.433 0.000 0.833 396 L CB 0.561 42.989 42.059 0.613 0.000 1.170 396 L HN -0.131 nan 8.230 nan 0.000 0.442 397 K N 4.117 124.609 120.400 0.154 0.000 2.358 397 K HA 0.493 4.813 4.320 0.001 0.000 0.200 397 K C 0.369 176.552 176.600 -0.694 0.000 1.030 397 K CA 0.358 56.608 56.287 -0.061 0.000 1.097 397 K CB 0.998 33.498 32.500 -0.001 0.000 0.862 397 K HN 0.731 nan 8.250 nan 0.000 0.534 398 G N 0.321 108.563 108.800 -0.930 0.000 2.576 398 G HA2 0.438 4.398 3.960 0.001 0.000 0.290 398 G HA3 0.438 4.398 3.960 0.001 0.000 0.290 398 G C -2.304 172.194 174.900 -0.671 0.000 1.442 398 G CA -0.571 43.770 45.100 -1.264 0.000 0.792 398 G HN 0.014 nan 8.290 nan 0.000 0.491 399 Y N 0.190 120.067 120.300 -0.705 0.000 2.323 399 Y HA 0.645 5.195 4.550 0.001 0.000 0.322 399 Y C -1.974 173.966 175.900 0.067 0.000 1.133 399 Y CA -1.492 56.592 58.100 -0.027 0.000 1.093 399 Y CB 1.371 39.957 38.460 0.209 0.000 1.203 399 Y HN 0.435 nan 8.280 nan 0.000 0.427 400 F N 6.348 126.200 119.950 -0.163 0.000 2.347 400 F HA 0.401 4.928 4.527 0.001 0.000 0.366 400 F C -0.017 175.702 175.800 -0.135 0.000 1.107 400 F CA -1.140 56.844 58.000 -0.027 0.000 1.058 400 F CB 1.318 40.283 39.000 -0.059 0.000 1.236 400 F HN 0.334 nan 8.300 nan 0.000 0.456 401 V N 6.092 126.099 119.914 0.155 0.000 2.540 401 V HA -0.086 4.034 4.120 0.001 0.000 0.297 401 V C -0.002 176.143 176.094 0.084 0.000 1.024 401 V CA -0.429 61.935 62.300 0.107 0.000 1.105 401 V CB 0.171 31.973 31.823 -0.035 0.000 0.938 401 V HN 0.832 nan 8.190 nan 0.000 0.482 402 W N 7.485 128.796 121.300 0.018 0.000 2.308 402 W HA 0.373 5.034 4.660 0.001 0.000 0.324 402 W C 0.354 176.911 176.519 0.064 0.000 1.387 402 W CA 0.406 57.769 57.345 0.030 0.000 1.250 402 W CB 0.632 30.105 29.460 0.021 0.000 1.257 402 W HN 1.138 nan 8.180 nan 0.000 0.554 403 S N 5.338 120.109 115.700 -1.548 0.000 3.131 403 S HA -0.315 4.156 4.470 0.001 0.000 0.767 403 S C -0.048 174.272 174.600 -0.467 0.000 0.744 403 S CA 0.220 57.674 58.200 -1.243 0.000 1.466 403 S CB -1.494 61.095 63.200 -1.019 0.000 1.035 403 S HN 0.699 nan 8.310 nan 0.000 0.730 404 F N 6.288 125.951 119.950 -0.478 0.000 2.234 404 F HA 0.408 4.936 4.527 0.001 0.000 0.296 404 F C 0.524 176.183 175.800 -0.234 0.000 1.089 404 F CA 1.357 59.158 58.000 -0.332 0.000 1.343 404 F CB 0.151 38.975 39.000 -0.293 0.000 1.040 404 F HN 0.591 nan 8.300 nan 0.000 0.498 405 L N -0.151 120.884 121.223 -0.314 0.000 2.371 405 L HA 0.374 4.715 4.340 0.001 0.000 0.262 405 L C -0.628 176.124 176.870 -0.197 0.000 1.006 405 L CA -1.303 53.346 54.840 -0.319 0.000 0.818 405 L CB 1.063 42.996 42.059 -0.211 0.000 1.354 405 L HN -0.314 nan 8.230 nan 0.000 0.415 406 D N 1.643 121.945 120.400 -0.163 0.000 2.472 406 D HA 0.222 4.862 4.640 0.001 0.000 0.237 406 D C -0.439 175.923 176.300 0.104 0.000 1.141 406 D CA 0.572 54.553 54.000 -0.031 0.000 0.875 406 D CB 0.671 41.416 40.800 -0.091 0.000 1.192 406 D HN 0.746 nan 8.370 nan 0.000 0.450 407 N N -0.709 118.111 118.700 0.200 0.000 3.439 407 N HA 0.242 4.983 4.740 0.001 0.000 0.313 407 N C -1.342 174.246 175.510 0.130 0.000 1.598 407 N CA -0.898 52.290 53.050 0.230 0.000 0.830 407 N CB 0.208 38.731 38.487 0.060 0.000 1.849 407 N HN 0.187 nan 8.380 nan 0.000 0.598 408 F N 1.033 120.831 119.950 -0.254 0.000 2.487 408 F HA 0.266 4.793 4.527 0.001 0.000 0.364 408 F C 0.601 176.035 175.800 -0.611 0.000 1.126 408 F CA -0.260 57.328 58.000 -0.687 0.000 1.135 408 F CB 0.365 38.930 39.000 -0.724 0.000 1.127 408 F HN 0.608 nan 8.300 nan 0.000 0.559 409 E N 7.330 127.081 120.200 -0.748 0.000 2.232 409 E HA 0.155 4.505 4.350 0.001 0.000 0.296 409 E C -0.063 176.250 176.600 -0.478 0.000 1.372 409 E CA -0.156 55.959 56.400 -0.475 0.000 1.527 409 E CB -0.591 29.076 29.700 -0.055 0.000 1.424 409 E HN 0.711 nan 8.360 nan 0.000 0.485 410 W N 1.114 121.916 121.300 -0.830 0.000 2.350 410 W HA -0.480 4.181 4.660 0.001 0.000 0.302 410 W C 1.862 178.190 176.519 -0.318 0.000 1.425 410 W CA 1.241 58.179 57.345 -0.678 0.000 1.371 410 W CB -1.639 27.627 29.460 -0.323 0.000 0.895 410 W HN 0.368 nan 8.180 nan 0.000 0.511 411 A N -1.249 121.844 122.820 0.456 0.000 2.121 411 A HA -0.093 4.228 4.320 0.001 0.000 0.218 411 A C 1.283 178.888 177.584 0.036 0.000 1.154 411 A CA 1.651 53.869 52.037 0.301 0.000 0.679 411 A CB -0.974 18.196 19.000 0.284 0.000 0.795 411 A HN 0.511 nan 8.150 nan 0.000 0.458 412 W N -0.618 120.677 121.300 -0.008 0.000 3.003 412 W HA 0.372 5.032 4.660 0.001 0.000 0.257 412 W C 1.681 178.088 176.519 -0.187 0.000 1.308 412 W CA 0.856 58.165 57.345 -0.061 0.000 1.529 412 W CB -0.165 29.270 29.460 -0.041 0.000 1.115 412 W HN 0.593 nan 8.180 nan 0.000 0.659 413 G N 0.838 109.483 108.800 -0.259 0.000 2.547 413 G HA2 -0.401 3.560 3.960 0.001 0.000 0.271 413 G HA3 -0.401 3.560 3.960 0.001 0.000 0.271 413 G C 0.127 174.741 174.900 -0.478 0.000 1.209 413 G CA 0.733 45.546 45.100 -0.478 0.000 0.959 413 G HN 0.237 nan 8.290 nan 0.000 0.563 414 Y N 1.805 122.098 120.300 -0.012 0.000 2.511 414 Y HA 0.213 4.763 4.550 0.001 0.000 0.279 414 Y C 3.073 178.992 175.900 0.031 0.000 1.157 414 Y CA 1.353 59.435 58.100 -0.031 0.000 1.300 414 Y CB -0.009 38.327 38.460 -0.207 0.000 1.052 414 Y HN 0.645 nan 8.280 nan 0.000 0.529 415 S N -0.557 115.233 115.700 0.150 0.000 2.440 415 S HA -0.093 4.378 4.470 0.001 0.000 0.238 415 S C 0.635 175.259 174.600 0.040 0.000 1.010 415 S CA 0.729 59.002 58.200 0.121 0.000 0.972 415 S CB -0.143 63.147 63.200 0.149 0.000 0.774 415 S HN 0.009 nan 8.310 nan 0.000 0.501 416 K N 1.921 122.318 120.400 -0.005 0.000 2.307 416 K HA 0.422 4.743 4.320 0.001 0.000 0.263 416 K C -0.804 175.743 176.600 -0.090 0.000 0.973 416 K CA -0.210 55.973 56.287 -0.174 0.000 0.846 416 K CB 1.626 33.901 32.500 -0.375 0.000 1.100 416 K HN 0.333 nan 8.250 nan 0.000 0.438 417 R N 2.726 123.126 120.500 -0.166 0.000 2.265 417 R HA 0.338 4.678 4.340 0.001 0.000 0.328 417 R C 0.187 176.387 176.300 -0.168 0.000 0.969 417 R CA -0.311 55.749 56.100 -0.066 0.000 0.832 417 R CB 0.546 30.825 30.300 -0.035 0.000 1.139 417 R HN 0.495 nan 8.270 nan 0.000 0.457 418 F N 0.463 120.393 119.950 -0.033 0.000 2.695 418 F HA 0.209 4.737 4.527 0.001 0.000 0.303 418 F C 1.691 177.432 175.800 -0.098 0.000 1.091 418 F CA -0.306 57.692 58.000 -0.002 0.000 1.300 418 F CB 0.740 39.893 39.000 0.255 0.000 1.071 418 F HN 0.643 nan 8.300 nan 0.000 0.578 419 G N 1.096 109.902 108.800 0.010 0.000 2.554 419 G HA2 0.238 4.198 3.960 0.001 0.000 0.238 419 G HA3 0.238 4.198 3.960 0.001 0.000 0.238 419 G C 1.032 175.872 174.900 -0.100 0.000 1.259 419 G CA -0.290 44.741 45.100 -0.116 0.000 0.843 419 G HN 0.436 nan 8.290 nan 0.000 0.582 420 I N -1.179 119.304 120.570 -0.146 0.000 3.941 420 I HA 0.289 4.459 4.170 0.001 0.000 0.321 420 I C -0.105 175.936 176.117 -0.127 0.000 1.284 420 I CA -0.097 61.154 61.300 -0.081 0.000 1.226 420 I CB 0.246 38.229 38.000 -0.028 0.000 1.045 420 I HN 0.045 nan 8.210 nan 0.000 0.420 421 V N 3.295 123.049 119.914 -0.265 0.000 2.384 421 V HA 0.257 4.378 4.120 0.001 0.000 0.287 421 V C -0.118 175.850 176.094 -0.209 0.000 1.020 421 V CA -0.586 61.531 62.300 -0.304 0.000 0.850 421 V CB 1.071 32.496 31.823 -0.664 0.000 0.987 421 V HN 0.295 nan 8.190 nan 0.000 0.436 422 H N 6.176 125.123 119.070 -0.204 0.000 2.764 422 H HA 0.265 4.821 4.556 0.001 0.000 0.341 422 H C -1.005 174.186 175.328 -0.229 0.000 1.072 422 H CA -0.092 55.842 56.048 -0.190 0.000 1.444 422 H CB 0.993 30.670 29.762 -0.142 0.000 1.458 422 H HN 0.362 nan 8.280 nan 0.000 0.572 423 I N 5.153 125.183 120.570 -0.900 0.000 2.404 423 I HA 0.007 4.178 4.170 0.001 0.000 0.293 423 I C 0.369 175.795 176.117 -1.152 0.000 0.992 423 I CA -0.649 60.141 61.300 -0.850 0.000 1.149 423 I CB 1.354 38.862 38.000 -0.821 0.000 1.315 423 I HN 0.597 nan 8.210 nan 0.000 0.446 424 N N 6.158 124.483 118.700 -0.626 0.000 2.527 424 N HA 0.125 4.866 4.740 0.001 0.000 0.236 424 N C 0.209 175.554 175.510 -0.276 0.000 0.999 424 N CA -0.212 52.645 53.050 -0.322 0.000 0.935 424 N CB 0.451 38.916 38.487 -0.036 0.000 1.132 424 N HN 0.277 nan 8.380 nan 0.000 0.511 425 Y N 1.163 121.381 120.300 -0.138 0.000 2.574 425 Y HA 0.016 4.567 4.550 0.001 0.000 0.294 425 Y C 1.682 177.519 175.900 -0.105 0.000 1.142 425 Y CA 0.534 58.544 58.100 -0.149 0.000 1.314 425 Y CB 0.265 38.589 38.460 -0.226 0.000 0.991 425 Y HN 0.513 nan 8.280 nan 0.000 0.555 426 E N -0.840 119.391 120.200 0.052 0.000 2.299 426 E HA -0.046 4.305 4.350 0.001 0.000 0.193 426 E C 1.743 178.352 176.600 0.016 0.000 0.998 426 E CA 1.508 57.926 56.400 0.029 0.000 0.851 426 E CB -0.152 29.563 29.700 0.025 0.000 0.795 426 E HN 0.565 nan 8.360 nan 0.000 0.492 427 T N -3.289 111.271 114.554 0.009 0.000 3.016 427 T HA 0.085 4.435 4.350 0.001 0.000 0.271 427 T C 0.743 175.463 174.700 0.032 0.000 0.968 427 T CA -0.237 61.871 62.100 0.014 0.000 0.891 427 T CB 0.619 69.491 68.868 0.007 0.000 1.149 427 T HN -0.224 nan 8.240 nan 0.000 0.524 428 Q N 1.031 120.836 119.800 0.008 0.000 2.284 428 Q HA -0.178 4.162 4.340 0.001 0.000 0.205 428 Q C 0.021 176.057 176.000 0.061 0.000 0.682 428 Q CA 1.733 57.555 55.803 0.032 0.000 1.401 428 Q CB -1.774 27.036 28.738 0.120 0.000 1.643 428 Q HN 1.018 nan 8.270 nan 0.000 0.717 429 E N 0.546 120.752 120.200 0.009 0.000 2.373 429 E HA 0.442 4.792 4.350 0.001 0.000 0.267 429 E C -0.223 176.355 176.600 -0.036 0.000 1.032 429 E CA -0.435 55.963 56.400 -0.004 0.000 0.889 429 E CB 0.684 30.377 29.700 -0.011 0.000 0.984 429 E HN -0.065 nan 8.360 nan 0.000 0.425 430 R N 1.243 121.725 120.500 -0.031 0.000 2.457 430 R HA 0.443 4.783 4.340 0.001 0.000 0.284 430 R C -0.742 175.539 176.300 -0.031 0.000 1.024 430 R CA -0.263 55.802 56.100 -0.058 0.000 1.025 430 R CB 1.819 32.085 30.300 -0.057 0.000 1.063 430 R HN 0.575 nan 8.270 nan 0.000 0.493 431 T N 4.217 118.757 114.554 -0.022 0.000 3.335 431 T HA 0.311 4.661 4.350 0.001 0.000 0.321 431 T C -2.694 171.992 174.700 -0.024 0.000 0.960 431 T CA -1.238 60.859 62.100 -0.004 0.000 1.034 431 T CB 1.906 70.792 68.868 0.029 0.000 1.040 431 T HN 0.274 nan 8.240 nan 0.000 0.454 432 P HA 0.200 nan 4.420 nan 0.000 0.268 432 P C -0.236 177.050 177.300 -0.023 0.000 1.205 432 P CA -0.233 62.843 63.100 -0.041 0.000 0.771 432 P CB 0.606 32.303 31.700 -0.005 0.000 0.858 433 K N 2.426 122.815 120.400 -0.020 0.000 2.090 433 K HA 0.194 4.515 4.320 0.001 0.000 0.249 433 K C 1.463 178.069 176.600 0.010 0.000 0.995 433 K CA -0.703 55.577 56.287 -0.012 0.000 0.914 433 K CB 0.484 32.977 32.500 -0.011 0.000 1.057 433 K HN 0.333 nan 8.250 nan 0.000 0.462 434 Q N 0.682 120.486 119.800 0.006 0.000 2.112 434 Q HA -0.194 4.146 4.340 0.001 0.000 0.206 434 Q C 2.130 178.142 176.000 0.019 0.000 0.987 434 Q CA 2.347 58.159 55.803 0.016 0.000 0.858 434 Q CB -0.644 28.104 28.738 0.016 0.000 0.905 434 Q HN 0.854 nan 8.270 nan 0.000 0.420 435 S N 0.626 116.332 115.700 0.010 0.000 2.387 435 S HA -0.148 4.323 4.470 0.001 0.000 0.230 435 S C 2.105 176.815 174.600 0.183 0.000 1.035 435 S CA 1.326 59.542 58.200 0.026 0.000 1.014 435 S CB -0.347 62.896 63.200 0.071 0.000 0.836 435 S HN 0.396 nan 8.310 nan 0.000 0.466 436 A N 1.865 124.769 122.820 0.139 0.000 1.930 436 A HA 0.200 4.520 4.320 0.001 0.000 0.217 436 A C 2.329 180.026 177.584 0.189 0.000 1.175 436 A CA 1.312 53.465 52.037 0.193 0.000 0.627 436 A CB -0.740 18.329 19.000 0.115 0.000 0.815 436 A HN 0.566 nan 8.150 nan 0.000 0.443 437 L N -2.772 118.519 121.223 0.114 0.000 2.109 437 L HA -0.147 4.193 4.340 0.001 0.000 0.207 437 L C 2.471 179.364 176.870 0.039 0.000 1.086 437 L CA 1.287 56.163 54.840 0.061 0.000 0.760 437 L CB -0.485 41.598 42.059 0.040 0.000 0.910 437 L HN 0.745 nan 8.230 nan 0.000 0.437 438 W N 0.365 121.595 121.300 -0.117 0.000 2.388 438 W HA -0.235 4.425 4.660 0.001 0.000 0.294 438 W C 2.303 178.741 176.519 -0.134 0.000 1.212 438 W CA 1.126 58.353 57.345 -0.198 0.000 1.271 438 W CB -0.260 28.886 29.460 -0.524 0.000 1.126 438 W HN -0.007 nan 8.180 nan 0.000 0.535 439 F N 1.490 121.381 119.950 -0.100 0.000 2.146 439 F HA -0.124 4.403 4.527 0.001 0.000 0.298 439 F C 2.652 178.152 175.800 -0.499 0.000 1.096 439 F CA 2.407 60.229 58.000 -0.297 0.000 1.275 439 F CB -0.685 38.346 39.000 0.052 0.000 1.008 439 F HN -0.170 nan 8.300 nan 0.000 0.480 440 K N -0.291 119.990 120.400 -0.200 0.000 2.057 440 K HA -0.213 4.107 4.320 0.001 0.000 0.207 440 K C 2.079 178.459 176.600 -0.366 0.000 1.049 440 K CA 1.540 57.652 56.287 -0.291 0.000 0.931 440 K CB -0.133 32.284 32.500 -0.138 0.000 0.714 440 K HN 0.228 nan 8.250 nan 0.000 0.440 441 Q N 0.330 119.908 119.800 -0.370 0.000 2.046 441 Q HA -0.193 4.147 4.340 0.001 0.000 0.200 441 Q C 2.140 177.842 176.000 -0.497 0.000 0.975 441 Q CA 1.357 56.942 55.803 -0.364 0.000 0.836 441 Q CB -0.325 28.219 28.738 -0.324 0.000 0.896 441 Q HN 0.465 nan 8.270 nan 0.000 0.428 442 M N 0.294 119.415 119.600 -0.798 0.000 2.065 442 M HA -0.182 4.299 4.480 0.001 0.000 0.259 442 M C 2.082 177.919 176.300 -0.772 0.000 1.069 442 M CA 1.638 56.404 55.300 -0.890 0.000 1.110 442 M CB -0.362 31.353 32.600 -1.476 0.000 1.328 442 M HN 0.211 nan 8.290 nan 0.000 0.405 443 M N -0.150 118.880 119.600 -0.950 0.000 2.267 443 M HA -0.173 4.307 4.480 0.001 0.000 0.263 443 M C 2.163 178.217 176.300 -0.410 0.000 1.063 443 M CA 1.543 56.340 55.300 -0.840 0.000 1.090 443 M CB -0.621 31.501 32.600 -0.797 0.000 1.392 443 M HN 0.465 nan 8.290 nan 0.000 0.422 444 A N 0.672 123.282 122.820 -0.350 0.000 1.835 444 A HA -0.144 4.177 4.320 0.001 0.000 0.215 444 A C 2.033 179.530 177.584 -0.144 0.000 1.199 444 A CA 1.480 53.394 52.037 -0.205 0.000 0.615 444 A CB -0.374 18.513 19.000 -0.189 0.000 0.838 444 A HN 0.265 nan 8.150 nan 0.000 0.444 445 K N -0.027 120.278 120.400 -0.159 0.000 2.504 445 K HA -0.052 4.269 4.320 0.001 0.000 0.195 445 K C 0.550 177.117 176.600 -0.056 0.000 1.036 445 K CA 0.602 56.833 56.287 -0.093 0.000 0.984 445 K CB -0.655 31.791 32.500 -0.090 0.000 0.788 445 K HN 0.676 nan 8.250 nan 0.000 0.488 446 N N 0.394 119.035 118.700 -0.098 0.000 2.725 446 N HA -0.178 4.562 4.740 0.001 0.000 0.249 446 N C -0.132 175.451 175.510 0.122 0.000 1.103 446 N CA 1.048 54.113 53.050 0.025 0.000 0.707 446 N CB -0.941 37.644 38.487 0.163 0.000 1.043 446 N HN 0.448 nan 8.380 nan 0.000 0.553 447 G N -0.770 108.032 108.800 0.003 0.000 0.000 447 G HA2 0.572 4.532 3.960 0.001 0.000 0.000 447 G HA3 0.572 4.532 3.960 0.001 0.000 0.000 447 G C -1.277 173.673 174.900 0.083 0.000 0.000 447 G CA -0.137 45.000 45.100 0.062 0.000 0.000 447 G HN 0.670 nan 8.290 nan 0.000 0.000 448 F N 0.000 120.031 119.950 0.135 0.000 2.286 448 F HA 0.000 4.527 4.527 0.001 0.000 0.279 448 F CA 0.000 58.095 58.000 0.158 0.000 1.383 448 F CB 0.000 39.122 39.000 0.203 0.000 1.145 448 F HN 0.000 nan 8.300 nan 0.000 0.574