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 3q4d_1_F DATA FIRST_RESID 1 DATA SEQUENCE MIITQVELYK SPVKLKEPFK ISLGILTHAN NVIVRIHTAS GHIGYGECSP DATA SEQUENCE FMTIHGESMD TAFIVGQYLA KGLIGTSCLD IVSNSLLMDA IIYGNSCIKS DATA SEQUENCE AFNIALYDLA AQHAGLPLYA FLGGKKDKII QTDYTVSIDE PHKMAADAVQ DATA SEQUENCE IKKNGFEIIK VKVGGSKELD VERIRMIREA AGDSITLRID ANQGWSVETA DATA SEQUENCE IETLTLLEPY NIQHCEEPVS RNLYTALPKI RQACRIPIMA DESCCNSFDA DATA SEQUENCE ERLIQIQACD SFNLKLSKSA GITNALNIIR LAEQAHMPVQ VGGFLESRLG DATA SEQUENCE FTAAAHVALV SKTICYYDFD TPLMFEADPV RGGIVYQQRG IIEVPETAGL DATA SEQUENCE GAGYQKDYLS GLEKICIN 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.240 176.300 -0.101 0.000 1.140 1 M CA 0.000 55.211 55.300 -0.148 0.000 0.988 1 M CB 0.000 32.480 32.600 -0.200 0.000 1.302 2 I N 3.558 124.093 120.570 -0.058 0.000 2.529 2 I HA 0.352 4.522 4.170 -0.000 0.000 0.284 2 I C 0.371 176.477 176.117 -0.019 0.000 1.082 2 I CA -0.547 60.731 61.300 -0.036 0.000 1.406 2 I CB 0.841 38.827 38.000 -0.022 0.000 1.405 2 I HN 0.760 nan 8.210 nan 0.000 0.548 3 I N 5.763 126.327 120.570 -0.011 0.000 2.396 3 I HA 0.028 4.198 4.170 -0.000 0.000 0.289 3 I C 1.373 177.504 176.117 0.023 0.000 1.056 3 I CA 0.103 61.411 61.300 0.013 0.000 1.365 3 I CB 0.898 38.910 38.000 0.019 0.000 1.407 3 I HN 0.737 nan 8.210 nan 0.000 0.509 4 T N 1.719 116.298 114.554 0.041 0.000 3.018 4 T HA 0.130 4.480 4.350 -0.000 0.000 0.246 4 T C 0.323 175.038 174.700 0.023 0.000 1.026 4 T CA -0.114 62.002 62.100 0.027 0.000 1.081 4 T CB 0.299 69.180 68.868 0.022 0.000 0.970 4 T HN 0.690 nan 8.240 nan 0.000 0.475 5 Q N -0.025 119.809 119.800 0.057 0.000 2.472 5 Q HA 0.676 5.016 4.340 -0.000 0.000 0.281 5 Q C -1.919 174.158 176.000 0.128 0.000 0.997 5 Q CA -1.235 54.595 55.803 0.046 0.000 0.828 5 Q CB 2.404 31.116 28.738 -0.043 0.000 1.443 5 Q HN 0.219 nan 8.270 nan 0.000 0.390 6 V N 0.204 120.175 119.914 0.096 0.000 2.656 6 V HA 0.653 4.773 4.120 -0.000 0.000 0.307 6 V C -1.459 174.663 176.094 0.046 0.000 1.051 6 V CA -0.203 62.160 62.300 0.104 0.000 0.893 6 V CB 2.045 33.947 31.823 0.131 0.000 0.999 6 V HN 0.949 nan 8.190 nan 0.000 0.426 7 E N 4.806 125.032 120.200 0.044 0.000 2.195 7 E HA 0.679 5.029 4.350 -0.000 0.000 0.271 7 E C -1.408 175.129 176.600 -0.105 0.000 0.923 7 E CA -0.675 55.683 56.400 -0.070 0.000 0.790 7 E CB 2.383 32.067 29.700 -0.027 0.000 1.155 7 E HN 0.706 nan 8.360 nan 0.000 0.402 8 L N 2.917 123.992 121.223 -0.247 0.000 2.365 8 L HA 0.479 4.819 4.340 -0.000 0.000 0.273 8 L C -1.252 175.573 176.870 -0.075 0.000 1.000 8 L CA -0.660 54.108 54.840 -0.120 0.000 0.819 8 L CB 0.912 42.804 42.059 -0.278 0.000 1.284 8 L HN 0.519 nan 8.230 nan 0.000 0.418 9 Y N 1.211 121.619 120.300 0.180 0.000 2.409 9 Y HA 0.429 4.979 4.550 -0.000 0.000 0.343 9 Y C -0.163 175.811 175.900 0.122 0.000 0.973 9 Y CA -1.035 57.158 58.100 0.155 0.000 1.064 9 Y CB 1.792 40.240 38.460 -0.019 0.000 1.207 9 Y HN 0.338 nan 8.280 nan 0.000 0.452 10 K N 1.785 122.219 120.400 0.056 0.000 2.316 10 K HA 0.273 4.593 4.320 -0.000 0.000 0.289 10 K C -0.232 176.342 176.600 -0.043 0.000 1.070 10 K CA -0.270 55.953 56.287 -0.106 0.000 0.928 10 K CB 1.011 33.276 32.500 -0.393 0.000 1.039 10 K HN 0.529 nan 8.250 nan 0.000 0.480 11 S N 5.292 120.996 115.700 0.008 0.000 2.426 11 S HA 0.330 4.799 4.470 -0.000 0.000 0.236 11 S C -2.595 172.035 174.600 0.049 0.000 1.368 11 S CA -1.591 56.637 58.200 0.046 0.000 1.154 11 S CB 0.397 63.659 63.200 0.103 0.000 1.037 11 S HN 0.310 nan 8.310 nan 0.000 0.481 12 P HA 0.351 nan 4.420 nan 0.000 0.300 12 P C -0.728 176.596 177.300 0.041 0.000 1.356 12 P CA -0.546 62.548 63.100 -0.011 0.000 0.823 12 P CB 1.476 33.120 31.700 -0.093 0.000 0.934 13 V N 3.777 123.685 119.914 -0.011 0.000 2.604 13 V HA 0.487 4.607 4.120 -0.000 0.000 0.305 13 V C -0.262 175.753 176.094 -0.131 0.000 1.043 13 V CA -1.095 61.166 62.300 -0.066 0.000 0.888 13 V CB 1.873 33.597 31.823 -0.166 0.000 0.995 13 V HN 0.414 nan 8.190 nan 0.000 0.429 14 K N 5.174 125.529 120.400 -0.075 0.000 2.185 14 K HA 0.534 4.854 4.320 -0.000 0.000 0.271 14 K C -0.787 175.645 176.600 -0.281 0.000 1.013 14 K CA -0.579 55.524 56.287 -0.308 0.000 0.943 14 K CB 0.916 33.251 32.500 -0.277 0.000 0.998 14 K HN 0.816 nan 8.250 nan 0.000 0.468 15 L N 4.373 125.421 121.223 -0.291 0.000 2.357 15 L HA 0.212 4.552 4.340 -0.000 0.000 0.273 15 L C 1.351 178.179 176.870 -0.071 0.000 1.080 15 L CA -0.529 54.229 54.840 -0.136 0.000 0.803 15 L CB 1.248 43.261 42.059 -0.077 0.000 1.174 15 L HN 0.757 nan 8.230 nan 0.000 0.443 16 K N 0.706 121.109 120.400 0.004 0.000 1.991 16 K HA -0.082 4.238 4.320 -0.000 0.000 0.212 16 K C 0.099 176.711 176.600 0.019 0.000 1.049 16 K CA 1.225 57.524 56.287 0.020 0.000 0.932 16 K CB 0.071 32.603 32.500 0.054 0.000 0.717 16 K HN 0.484 nan 8.250 nan 0.000 0.441 17 E N 0.659 120.889 120.200 0.050 0.000 2.195 17 E HA 0.270 4.620 4.350 -0.000 0.000 0.271 17 E C -2.503 174.139 176.600 0.070 0.000 0.923 17 E CA -2.585 53.849 56.400 0.056 0.000 0.790 17 E CB 1.312 31.061 29.700 0.081 0.000 1.155 17 E HN 0.027 nan 8.360 nan 0.000 0.402 18 P HA 0.047 nan 4.420 nan 0.000 0.267 18 P C -0.501 176.895 177.300 0.160 0.000 1.200 18 P CA -0.051 63.096 63.100 0.078 0.000 0.772 18 P CB 0.300 32.025 31.700 0.042 0.000 0.855 19 F N 3.263 123.230 119.950 0.029 0.000 2.410 19 F HA 0.385 4.912 4.527 -0.000 0.000 0.349 19 F C 0.163 176.004 175.800 0.068 0.000 1.117 19 F CA -0.420 57.617 58.000 0.061 0.000 1.104 19 F CB 1.126 40.188 39.000 0.104 0.000 1.122 19 F HN 0.122 nan 8.300 nan 0.000 0.483 20 K N 8.489 128.623 120.400 -0.443 0.000 2.463 20 K HA 0.537 4.857 4.320 -0.000 0.000 0.255 20 K C -0.916 175.433 176.600 -0.418 0.000 0.942 20 K CA -0.628 55.481 56.287 -0.297 0.000 0.814 20 K CB 2.060 34.470 32.500 -0.149 0.000 1.122 20 K HN 0.679 nan 8.250 nan 0.000 0.425 21 I N -1.845 118.575 120.570 -0.250 0.000 3.170 21 I HA 0.383 4.553 4.170 -0.000 0.000 0.312 21 I C 1.344 177.411 176.117 -0.084 0.000 1.085 21 I CA -0.863 60.331 61.300 -0.177 0.000 0.999 21 I CB 1.986 39.935 38.000 -0.085 0.000 1.233 21 I HN 0.536 nan 8.210 nan 0.000 0.467 22 S N 1.335 116.983 115.700 -0.087 0.000 2.442 22 S HA -0.029 4.441 4.470 -0.000 0.000 0.236 22 S C 1.444 176.029 174.600 -0.026 0.000 1.007 22 S CA 0.815 58.972 58.200 -0.072 0.000 0.965 22 S CB -0.610 62.515 63.200 -0.126 0.000 0.773 22 S HN 0.702 nan 8.310 nan 0.000 0.504 23 L N 0.669 121.898 121.223 0.010 0.000 2.446 23 L HA 0.390 4.730 4.340 -0.000 0.000 0.219 23 L C 1.363 178.265 176.870 0.055 0.000 1.116 23 L CA 0.379 55.248 54.840 0.048 0.000 0.844 23 L CB -0.203 41.916 42.059 0.100 0.000 0.970 23 L HN 0.646 nan 8.230 nan 0.000 0.457 24 G N -0.371 108.456 108.800 0.046 0.000 2.337 24 G HA2 0.249 4.209 3.960 -0.000 0.000 0.298 24 G HA3 0.249 4.209 3.960 -0.000 0.000 0.298 24 G C -1.642 173.276 174.900 0.031 0.000 1.335 24 G CA -0.822 44.300 45.100 0.036 0.000 0.875 24 G HN -0.135 nan 8.290 nan 0.000 0.579 25 I N 0.253 120.836 120.570 0.022 0.000 2.530 25 I HA 0.591 4.761 4.170 -0.000 0.000 0.297 25 I C -0.407 175.732 176.117 0.037 0.000 1.011 25 I CA -0.863 60.454 61.300 0.029 0.000 1.107 25 I CB 1.996 40.006 38.000 0.017 0.000 1.285 25 I HN 0.266 nan 8.210 nan 0.000 0.436 26 L N 4.388 125.663 121.223 0.088 0.000 2.385 26 L HA 0.389 4.729 4.340 -0.000 0.000 0.273 26 L C 0.838 177.754 176.870 0.078 0.000 0.990 26 L CA -0.317 54.562 54.840 0.067 0.000 0.821 26 L CB 2.277 44.370 42.059 0.055 0.000 1.279 26 L HN 0.718 nan 8.230 nan 0.000 0.412 27 T N -3.067 111.517 114.554 0.050 0.000 3.015 27 T HA 0.206 4.556 4.350 -0.000 0.000 0.250 27 T C 0.631 175.184 174.700 -0.244 0.000 1.057 27 T CA 0.295 62.366 62.100 -0.048 0.000 1.066 27 T CB 0.050 68.907 68.868 -0.018 0.000 0.959 27 T HN 0.440 nan 8.240 nan 0.000 0.488 28 H N 0.254 119.289 119.070 -0.059 0.000 2.821 28 H HA 0.648 5.204 4.556 -0.000 0.000 0.373 28 H C -0.977 174.273 175.328 -0.131 0.000 1.165 28 H CA -1.007 54.974 56.048 -0.110 0.000 1.154 28 H CB 2.105 31.806 29.762 -0.100 0.000 1.765 28 H HN 0.267 nan 8.280 nan 0.000 0.549 29 A N 2.908 125.664 122.820 -0.107 0.000 2.527 29 A HA 0.100 4.420 4.320 -0.000 0.000 0.313 29 A C 0.064 177.629 177.584 -0.032 0.000 1.410 29 A CA -0.640 51.344 52.037 -0.088 0.000 1.060 29 A CB -0.625 18.235 19.000 -0.233 0.000 1.137 29 A HN 0.557 nan 8.150 nan 0.000 0.542 30 N N 3.409 122.108 118.700 -0.002 0.000 2.663 30 N HA 0.092 4.832 4.740 -0.000 0.000 0.250 30 N C -0.738 174.781 175.510 0.016 0.000 1.129 30 N CA 0.003 53.043 53.050 -0.015 0.000 0.995 30 N CB 0.555 39.009 38.487 -0.054 0.000 1.324 30 N HN 0.574 nan 8.380 nan 0.000 0.512 31 N N 0.221 118.951 118.700 0.050 0.000 2.477 31 N HA 0.402 5.142 4.740 -0.000 0.000 0.284 31 N C -0.298 175.260 175.510 0.081 0.000 1.182 31 N CA -0.460 52.641 53.050 0.086 0.000 0.949 31 N CB 1.581 40.158 38.487 0.151 0.000 1.204 31 N HN -0.028 nan 8.380 nan 0.000 0.526 32 V N 1.412 121.384 119.914 0.097 0.000 2.487 32 V HA 0.465 4.585 4.120 -0.000 0.000 0.298 32 V C 0.031 176.201 176.094 0.126 0.000 1.028 32 V CA -0.666 61.714 62.300 0.133 0.000 0.860 32 V CB 1.259 33.172 31.823 0.150 0.000 0.991 32 V HN 0.469 nan 8.190 nan 0.000 0.427 33 I N 4.709 125.368 120.570 0.149 0.000 2.437 33 I HA 0.565 4.735 4.170 -0.000 0.000 0.298 33 I C -0.635 175.570 176.117 0.148 0.000 0.984 33 I CA -0.800 60.575 61.300 0.126 0.000 1.214 33 I CB 2.025 40.002 38.000 -0.038 0.000 1.365 33 I HN 0.248 nan 8.210 nan 0.000 0.469 34 V N 6.304 126.245 119.914 0.044 0.000 2.588 34 V HA 0.490 4.610 4.120 -0.000 0.000 0.304 34 V C -0.259 175.772 176.094 -0.105 0.000 1.042 34 V CA -0.723 61.490 62.300 -0.144 0.000 0.877 34 V CB 1.962 33.449 31.823 -0.560 0.000 0.996 34 V HN 0.652 nan 8.190 nan 0.000 0.425 35 R N 4.700 125.140 120.500 -0.101 0.000 2.439 35 R HA 0.635 4.975 4.340 -0.000 0.000 0.310 35 R C -1.207 174.959 176.300 -0.222 0.000 0.955 35 R CA -0.584 55.358 56.100 -0.264 0.000 0.853 35 R CB 2.213 32.364 30.300 -0.248 0.000 1.171 35 R HN 0.609 nan 8.270 nan 0.000 0.449 36 I N 3.152 123.561 120.570 -0.269 0.000 2.353 36 I HA 0.260 4.430 4.170 -0.000 0.000 0.293 36 I C -0.171 175.809 176.117 -0.227 0.000 0.992 36 I CA -0.730 60.484 61.300 -0.143 0.000 1.268 36 I CB 1.146 39.102 38.000 -0.073 0.000 1.387 36 I HN 0.416 nan 8.210 nan 0.000 0.478 37 H N 2.824 121.868 119.070 -0.043 0.000 2.459 37 H HA 0.397 4.953 4.556 -0.000 0.000 0.332 37 H C 0.152 175.477 175.328 -0.006 0.000 1.094 37 H CA -0.357 55.678 56.048 -0.023 0.000 1.224 37 H CB 1.517 31.269 29.762 -0.017 0.000 1.449 37 H HN 0.614 nan 8.280 nan 0.000 0.484 38 T N -0.717 113.906 114.554 0.115 0.000 2.944 38 T HA 0.516 4.866 4.350 -0.000 0.000 0.284 38 T C 1.452 176.203 174.700 0.085 0.000 1.010 38 T CA -0.413 61.729 62.100 0.071 0.000 1.025 38 T CB 1.631 70.513 68.868 0.023 0.000 1.079 38 T HN 0.607 nan 8.240 nan 0.000 0.516 39 A N 1.359 124.207 122.820 0.047 0.000 1.940 39 A HA -0.039 4.281 4.320 -0.000 0.000 0.219 39 A C 2.449 180.070 177.584 0.063 0.000 1.176 39 A CA 1.978 54.040 52.037 0.042 0.000 0.631 39 A CB -1.469 17.543 19.000 0.019 0.000 0.814 39 A HN 1.234 nan 8.150 nan 0.000 0.446 40 S N -1.587 114.159 115.700 0.076 0.000 2.595 40 S HA 0.295 4.765 4.470 -0.000 0.000 0.235 40 S C 1.445 176.166 174.600 0.201 0.000 0.974 40 S CA 1.125 59.403 58.200 0.130 0.000 0.942 40 S CB -0.629 62.645 63.200 0.123 0.000 0.766 40 S HN 1.987 nan 8.310 nan 0.000 0.536 41 G N 0.649 109.551 108.800 0.170 0.000 2.141 41 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.242 41 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.242 41 G C -0.045 174.931 174.900 0.126 0.000 0.982 41 G CA 0.108 45.294 45.100 0.143 0.000 0.662 41 G HN 0.699 nan 8.290 nan 0.000 0.527 42 H N -0.532 118.552 119.070 0.022 0.000 2.629 42 H HA 0.509 5.065 4.556 -0.000 0.000 0.357 42 H C 0.300 175.583 175.328 -0.075 0.000 1.121 42 H CA 0.301 56.342 56.048 -0.012 0.000 1.406 42 H CB 1.179 30.933 29.762 -0.014 0.000 1.456 42 H HN 0.184 nan 8.280 nan 0.000 0.579 43 I N 1.551 122.099 120.570 -0.036 0.000 2.418 43 I HA 0.230 4.400 4.170 -0.000 0.000 0.287 43 I C 0.463 176.461 176.117 -0.198 0.000 1.008 43 I CA -0.561 60.591 61.300 -0.245 0.000 1.104 43 I CB 2.019 39.800 38.000 -0.364 0.000 1.264 43 I HN 0.556 nan 8.210 nan 0.000 0.438 44 G N 5.463 114.113 108.800 -0.249 0.000 2.343 44 G HA2 0.556 4.516 3.960 -0.000 0.000 0.319 44 G HA3 0.556 4.516 3.960 -0.000 0.000 0.319 44 G C -1.361 173.391 174.900 -0.245 0.000 1.126 44 G CA -0.196 44.816 45.100 -0.148 0.000 0.889 44 G HN 0.388 nan 8.290 nan 0.000 0.457 45 Y N 0.592 120.869 120.300 -0.037 0.000 2.387 45 Y HA 0.640 5.190 4.550 -0.000 0.000 0.330 45 Y C 0.893 176.790 175.900 -0.004 0.000 1.133 45 Y CA -0.033 58.065 58.100 -0.003 0.000 1.152 45 Y CB 2.597 41.073 38.460 0.027 0.000 1.215 45 Y HN 0.734 nan 8.280 nan 0.000 0.466 46 G N 1.516 110.410 108.800 0.158 0.000 2.696 46 G HA2 0.551 4.511 3.960 -0.000 0.000 0.295 46 G HA3 0.551 4.511 3.960 -0.000 0.000 0.295 46 G C -2.064 172.905 174.900 0.115 0.000 1.398 46 G CA -0.716 44.435 45.100 0.085 0.000 0.920 46 G HN 0.519 nan 8.290 nan 0.000 0.492 47 E N -0.991 119.272 120.200 0.104 0.000 2.367 47 E HA 0.668 5.018 4.350 -0.000 0.000 0.273 47 E C -0.779 175.863 176.600 0.070 0.000 0.903 47 E CA -0.891 55.585 56.400 0.126 0.000 0.764 47 E CB 2.474 32.292 29.700 0.196 0.000 1.252 47 E HN 0.932 nan 8.360 nan 0.000 0.446 48 C N 0.497 119.837 119.300 0.067 0.000 3.086 48 C HA 0.798 5.258 4.460 -0.000 0.000 0.311 48 C C -0.638 174.373 174.990 0.035 0.000 1.260 48 C CA -0.761 58.271 59.018 0.024 0.000 1.426 48 C CB 1.167 28.897 27.740 -0.017 0.000 1.826 48 C HN 0.508 nan 8.230 nan 0.000 0.474 49 S N 2.634 118.341 115.700 0.011 0.000 2.158 49 S HA 0.579 5.049 4.470 -0.000 0.000 0.160 49 S C -2.773 171.832 174.600 0.008 0.000 1.693 49 S CA -0.616 57.637 58.200 0.089 0.000 1.251 49 S CB -0.098 63.249 63.200 0.245 0.000 1.153 49 S HN 0.749 nan 8.310 nan 0.000 0.439 50 P HA 0.146 nan 4.420 nan 0.000 0.264 50 P C -1.051 176.307 177.300 0.096 0.000 1.193 50 P CA 0.196 63.215 63.100 -0.135 0.000 0.763 50 P CB 0.047 31.696 31.700 -0.084 0.000 0.810 51 F N 3.113 123.115 119.950 0.086 0.000 2.366 51 F HA 0.307 4.834 4.527 -0.000 0.000 0.366 51 F C 1.580 177.412 175.800 0.054 0.000 1.096 51 F CA -0.412 57.623 58.000 0.059 0.000 1.060 51 F CB 0.941 39.885 39.000 -0.094 0.000 1.282 51 F HN 0.275 nan 8.300 nan 0.000 0.450 52 M N 1.018 120.654 119.600 0.059 0.000 2.144 52 M HA -0.197 4.283 4.480 -0.000 0.000 0.260 52 M C 2.083 178.445 176.300 0.103 0.000 1.067 52 M CA 2.339 57.678 55.300 0.065 0.000 1.095 52 M CB -0.320 32.286 32.600 0.010 0.000 1.365 52 M HN 0.650 nan 8.290 nan 0.000 0.406 53 T N -2.491 112.150 114.554 0.145 0.000 3.148 53 T HA 0.164 4.514 4.350 -0.000 0.000 0.253 53 T C 1.333 176.115 174.700 0.136 0.000 1.134 53 T CA 0.397 62.582 62.100 0.141 0.000 1.051 53 T CB -0.170 68.790 68.868 0.152 0.000 0.959 53 T HN 0.388 nan 8.240 nan 0.000 0.525 54 I N -0.944 119.703 120.570 0.128 0.000 3.878 54 I HA 0.208 4.378 4.170 -0.000 0.000 0.273 54 I C 2.113 178.172 176.117 -0.097 0.000 1.165 54 I CA -0.093 61.203 61.300 -0.006 0.000 1.360 54 I CB 0.106 38.068 38.000 -0.064 0.000 1.539 54 I HN 0.130 nan 8.210 nan 0.000 0.447 55 H N 1.210 120.265 119.070 -0.025 0.000 2.403 55 H HA 0.117 4.673 4.556 -0.000 0.000 0.298 55 H C 1.453 176.773 175.328 -0.013 0.000 1.059 55 H CA 1.238 57.250 56.048 -0.060 0.000 1.363 55 H CB 0.048 29.735 29.762 -0.125 0.000 1.410 55 H HN 0.467 nan 8.280 nan 0.000 0.528 56 G N 0.384 109.263 108.800 0.132 0.000 2.160 56 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.244 56 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.244 56 G C -0.287 174.660 174.900 0.078 0.000 1.022 56 G CA 0.349 45.502 45.100 0.089 0.000 0.741 56 G HN 0.487 nan 8.290 nan 0.000 0.508 57 E N -0.630 119.621 120.200 0.085 0.000 2.392 57 E HA 0.735 5.085 4.350 -0.000 0.000 0.269 57 E C -0.022 176.591 176.600 0.023 0.000 0.924 57 E CA -0.354 56.069 56.400 0.039 0.000 0.784 57 E CB 2.072 31.770 29.700 -0.003 0.000 1.292 57 E HN 0.539 nan 8.360 nan 0.000 0.447 58 S N -0.004 115.700 115.700 0.007 0.000 2.704 58 S HA 0.319 4.789 4.470 -0.000 0.000 0.296 58 S C 0.772 175.368 174.600 -0.006 0.000 1.138 58 S CA -0.802 57.394 58.200 -0.007 0.000 0.875 58 S CB 1.344 64.538 63.200 -0.009 0.000 1.151 58 S HN 0.751 nan 8.310 nan 0.000 0.500 59 M N 0.772 120.362 119.600 -0.016 0.000 2.149 59 M HA -0.158 4.322 4.480 -0.000 0.000 0.261 59 M C 0.847 177.160 176.300 0.021 0.000 1.064 59 M CA 2.053 57.351 55.300 -0.003 0.000 1.102 59 M CB -0.599 31.978 32.600 -0.038 0.000 1.369 59 M HN 0.748 nan 8.290 nan 0.000 0.408 60 D N -0.202 120.197 120.400 -0.002 0.000 2.097 60 D HA -0.141 4.499 4.640 -0.000 0.000 0.197 60 D C 2.012 178.350 176.300 0.064 0.000 0.984 60 D CA 2.248 56.259 54.000 0.018 0.000 0.826 60 D CB -0.526 40.268 40.800 -0.011 0.000 0.973 60 D HN 0.549 nan 8.370 nan 0.000 0.460 61 T N -0.459 114.119 114.554 0.040 0.000 2.777 61 T HA -0.002 4.348 4.350 -0.000 0.000 0.266 61 T C 2.176 176.895 174.700 0.032 0.000 1.040 61 T CA 1.452 63.574 62.100 0.036 0.000 1.141 61 T CB -0.340 68.547 68.868 0.033 0.000 0.868 61 T HN 0.077 nan 8.240 nan 0.000 0.444 62 A N 1.088 123.936 122.820 0.047 0.000 1.883 62 A HA 0.048 4.368 4.320 -0.000 0.000 0.217 62 A C 2.057 179.687 177.584 0.076 0.000 1.186 62 A CA 1.529 53.597 52.037 0.052 0.000 0.624 62 A CB -1.316 17.717 19.000 0.054 0.000 0.822 62 A HN 0.503 nan 8.150 nan 0.000 0.444 63 F N 0.636 120.559 119.950 -0.046 0.000 2.250 63 F HA -0.144 4.383 4.527 -0.000 0.000 0.301 63 F C 1.884 177.616 175.800 -0.113 0.000 1.077 63 F CA 1.477 59.443 58.000 -0.058 0.000 1.348 63 F CB 0.004 38.970 39.000 -0.058 0.000 1.040 63 F HN 0.205 nan 8.300 nan 0.000 0.509 64 I N -1.885 118.623 120.570 -0.103 0.000 2.556 64 I HA -0.140 4.030 4.170 -0.000 0.000 0.251 64 I C 2.193 177.913 176.117 -0.663 0.000 1.105 64 I CA 0.632 61.730 61.300 -0.337 0.000 1.436 64 I CB -0.931 36.940 38.000 -0.215 0.000 1.139 64 I HN -0.177 nan 8.210 nan 0.000 0.438 65 V N 1.922 121.578 119.914 -0.430 0.000 2.392 65 V HA -0.206 3.914 4.120 -0.000 0.000 0.249 65 V C 2.736 178.658 176.094 -0.287 0.000 1.059 65 V CA 2.184 64.266 62.300 -0.363 0.000 1.051 65 V CB -1.493 30.321 31.823 -0.015 0.000 0.658 65 V HN 0.575 nan 8.190 nan 0.000 0.455 66 G N -0.813 107.882 108.800 -0.174 0.000 2.469 66 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.220 66 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.220 66 G C 1.483 176.319 174.900 -0.107 0.000 1.136 66 G CA 1.007 46.104 45.100 -0.006 0.000 0.759 66 G HN 0.574 nan 8.290 nan 0.000 0.562 67 Q N -0.814 118.814 119.800 -0.288 0.000 2.119 67 Q HA -0.103 4.237 4.340 -0.000 0.000 0.201 67 Q C 2.375 178.303 176.000 -0.120 0.000 0.972 67 Q CA 1.182 56.840 55.803 -0.242 0.000 0.847 67 Q CB -0.254 28.284 28.738 -0.334 0.000 0.903 67 Q HN 0.600 nan 8.270 nan 0.000 0.433 68 Y N 0.902 121.137 120.300 -0.110 0.000 2.128 68 Y HA -0.232 4.318 4.550 -0.000 0.000 0.284 68 Y C 2.085 177.887 175.900 -0.163 0.000 1.154 68 Y CA 0.783 58.817 58.100 -0.110 0.000 1.149 68 Y CB -0.818 37.586 38.460 -0.093 0.000 0.976 68 Y HN 0.083 nan 8.280 nan 0.000 0.505 69 L N -0.818 120.335 121.223 -0.117 0.000 2.005 69 L HA -0.196 4.144 4.340 -0.000 0.000 0.207 69 L C 2.748 179.404 176.870 -0.356 0.000 1.072 69 L CA 1.148 55.764 54.840 -0.372 0.000 0.744 69 L CB -1.144 40.422 42.059 -0.823 0.000 0.895 69 L HN 0.197 nan 8.230 nan 0.000 0.433 70 A N 0.430 123.093 122.820 -0.261 0.000 1.884 70 A HA -0.329 3.991 4.320 -0.000 0.000 0.219 70 A C 2.302 179.876 177.584 -0.016 0.000 1.197 70 A CA 2.438 54.476 52.037 0.001 0.000 0.637 70 A CB -0.620 18.457 19.000 0.128 0.000 0.827 70 A HN 0.249 nan 8.150 nan 0.000 0.450 71 K N -0.801 119.586 120.400 -0.021 0.000 2.089 71 K HA -0.154 4.166 4.320 -0.000 0.000 0.210 71 K C 1.905 178.492 176.600 -0.022 0.000 1.048 71 K CA 1.761 58.041 56.287 -0.010 0.000 0.926 71 K CB -0.724 31.781 32.500 0.008 0.000 0.714 71 K HN 0.464 nan 8.250 nan 0.000 0.448 72 G N -0.364 108.410 108.800 -0.044 0.000 2.421 72 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.217 72 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.217 72 G C 1.301 176.175 174.900 -0.042 0.000 1.143 72 G CA 0.519 45.590 45.100 -0.048 0.000 0.784 72 G HN 0.235 nan 8.290 nan 0.000 0.541 73 L N 0.818 122.014 121.223 -0.044 0.000 2.418 73 L HA 0.201 4.541 4.340 -0.000 0.000 0.218 73 L C 0.488 177.360 176.870 0.004 0.000 1.125 73 L CA -0.347 54.483 54.840 -0.017 0.000 0.835 73 L CB -0.108 41.957 42.059 0.010 0.000 0.953 73 L HN 0.058 nan 8.230 nan 0.000 0.454 74 I N 1.215 121.788 120.570 0.005 0.000 2.668 74 I HA 0.036 4.206 4.170 -0.000 0.000 0.285 74 I C 1.433 177.548 176.117 -0.003 0.000 1.168 74 I CA 1.132 62.437 61.300 0.008 0.000 1.424 74 I CB -0.110 37.894 38.000 0.005 0.000 1.377 74 I HN 0.373 nan 8.210 nan 0.000 0.560 75 G N 4.505 113.303 108.800 -0.003 0.000 2.213 75 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.236 75 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.236 75 G C 0.415 175.306 174.900 -0.015 0.000 0.991 75 G CA 0.255 45.349 45.100 -0.009 0.000 0.629 75 G HN 0.814 nan 8.290 nan 0.000 0.517 76 T N -1.338 113.206 114.554 -0.016 0.000 2.824 76 T HA 0.651 5.000 4.350 -0.000 0.000 0.277 76 T C 0.487 175.167 174.700 -0.033 0.000 0.975 76 T CA 0.591 62.676 62.100 -0.024 0.000 0.966 76 T CB 1.836 70.690 68.868 -0.023 0.000 1.054 76 T HN 1.035 nan 8.240 nan 0.000 0.533 77 S N -0.216 115.457 115.700 -0.046 0.000 2.430 77 S HA 0.200 4.670 4.470 -0.000 0.000 0.289 77 S C 1.635 176.187 174.600 -0.081 0.000 1.143 77 S CA -0.707 57.451 58.200 -0.069 0.000 1.067 77 S CB -0.809 62.345 63.200 -0.077 0.000 0.964 77 S HN 0.957 nan 8.310 nan 0.000 0.485 78 C N 5.198 124.442 119.300 -0.094 0.000 2.443 78 C HA 0.080 4.540 4.460 -0.000 0.000 0.290 78 C C 1.914 176.820 174.990 -0.140 0.000 1.476 78 C CA 0.046 59.004 59.018 -0.101 0.000 1.772 78 C CB -1.878 25.801 27.740 -0.102 0.000 1.714 78 C HN 0.857 nan 8.230 nan 0.000 0.562 79 L N 0.430 121.560 121.223 -0.157 0.000 2.375 79 L HA 0.097 4.437 4.340 -0.000 0.000 0.215 79 L C 0.751 177.556 176.870 -0.109 0.000 1.108 79 L CA 0.760 55.505 54.840 -0.158 0.000 0.830 79 L CB -0.476 41.465 42.059 -0.196 0.000 0.959 79 L HN 0.216 nan 8.230 nan 0.000 0.457 80 D N 1.085 121.430 120.400 -0.091 0.000 2.767 80 D HA 0.095 4.735 4.640 -0.000 0.000 0.231 80 D C 1.581 177.837 176.300 -0.073 0.000 1.105 80 D CA 0.200 54.160 54.000 -0.066 0.000 1.024 80 D CB 0.208 40.979 40.800 -0.049 0.000 1.123 80 D HN 0.236 nan 8.370 nan 0.000 0.470 81 I N -0.269 120.233 120.570 -0.112 0.000 2.118 81 I HA -0.312 3.858 4.170 -0.000 0.000 0.241 81 I C 2.269 178.351 176.117 -0.059 0.000 1.070 81 I CA 0.927 62.141 61.300 -0.144 0.000 1.327 81 I CB -0.185 37.614 38.000 -0.336 0.000 1.034 81 I HN 0.109 nan 8.210 nan 0.000 0.405 82 V N 0.371 120.266 119.914 -0.031 0.000 2.261 82 V HA -0.323 3.797 4.120 -0.000 0.000 0.246 82 V C 2.715 178.810 176.094 0.001 0.000 1.047 82 V CA 2.331 64.633 62.300 0.003 0.000 1.015 82 V CB -0.647 31.183 31.823 0.012 0.000 0.642 82 V HN 0.533 nan 8.190 nan 0.000 0.446 83 S N 0.502 116.196 115.700 -0.010 0.000 2.374 83 S HA -0.273 4.197 4.470 -0.000 0.000 0.227 83 S C 1.872 176.465 174.600 -0.012 0.000 1.037 83 S CA 2.247 60.441 58.200 -0.010 0.000 1.024 83 S CB -0.496 62.694 63.200 -0.017 0.000 0.861 83 S HN 0.666 nan 8.310 nan 0.000 0.456 84 N N 1.083 119.772 118.700 -0.019 0.000 2.171 84 N HA 0.065 4.805 4.740 -0.000 0.000 0.184 84 N C 1.983 177.486 175.510 -0.011 0.000 1.021 84 N CA 1.346 54.385 53.050 -0.019 0.000 0.854 84 N CB -0.914 37.560 38.487 -0.020 0.000 0.994 84 N HN 0.404 nan 8.380 nan 0.000 0.426 85 S N 1.086 116.790 115.700 0.006 0.000 2.383 85 S HA -0.077 4.393 4.470 -0.000 0.000 0.229 85 S C 1.985 176.593 174.600 0.014 0.000 1.030 85 S CA 0.667 58.880 58.200 0.023 0.000 1.002 85 S CB -0.234 62.995 63.200 0.048 0.000 0.829 85 S HN 0.230 nan 8.310 nan 0.000 0.467 86 L N 0.597 121.828 121.223 0.013 0.000 2.109 86 L HA 0.020 4.360 4.340 -0.000 0.000 0.207 86 L C 2.117 178.988 176.870 0.002 0.000 1.086 86 L CA 0.675 55.524 54.840 0.015 0.000 0.760 86 L CB -0.226 41.843 42.059 0.017 0.000 0.910 86 L HN 0.252 nan 8.230 nan 0.000 0.437 87 L N -0.646 120.570 121.223 -0.011 0.000 2.046 87 L HA -0.226 4.114 4.340 -0.000 0.000 0.208 87 L C 2.316 179.164 176.870 -0.037 0.000 1.077 87 L CA 1.886 56.712 54.840 -0.024 0.000 0.747 87 L CB -0.442 41.598 42.059 -0.031 0.000 0.896 87 L HN 0.245 nan 8.230 nan 0.000 0.432 88 M N -1.080 118.491 119.600 -0.049 0.000 2.086 88 M HA -0.205 4.275 4.480 -0.000 0.000 0.261 88 M C 1.828 178.108 176.300 -0.035 0.000 1.067 88 M CA 1.830 57.087 55.300 -0.071 0.000 1.116 88 M CB -0.744 31.799 32.600 -0.095 0.000 1.348 88 M HN 0.179 nan 8.290 nan 0.000 0.407 89 D N 0.770 121.164 120.400 -0.010 0.000 2.149 89 D HA -0.105 4.535 4.640 -0.000 0.000 0.198 89 D C 1.917 178.233 176.300 0.026 0.000 0.990 89 D CA 1.586 55.594 54.000 0.014 0.000 0.839 89 D CB -0.163 40.656 40.800 0.032 0.000 0.948 89 D HN 0.365 nan 8.370 nan 0.000 0.460 90 A N 0.032 122.858 122.820 0.010 0.000 2.066 90 A HA -0.036 4.284 4.320 -0.000 0.000 0.218 90 A C 2.276 179.855 177.584 -0.008 0.000 1.157 90 A CA 0.469 52.509 52.037 0.005 0.000 0.670 90 A CB -0.380 18.618 19.000 -0.004 0.000 0.804 90 A HN 0.188 nan 8.150 nan 0.000 0.453 91 I N -1.494 119.064 120.570 -0.020 0.000 2.277 91 I HA 0.159 4.329 4.170 -0.000 0.000 0.243 91 I C 0.718 176.819 176.117 -0.028 0.000 1.094 91 I CA 1.021 62.298 61.300 -0.038 0.000 1.393 91 I CB 0.250 38.222 38.000 -0.046 0.000 1.078 91 I HN 0.285 nan 8.210 nan 0.000 0.417 92 I N -1.182 119.392 120.570 0.008 0.000 2.680 92 I HA 0.177 4.347 4.170 -0.000 0.000 0.291 92 I C -1.180 174.988 176.117 0.085 0.000 1.244 92 I CA -0.803 60.524 61.300 0.044 0.000 1.042 92 I CB 2.033 40.064 38.000 0.053 0.000 1.277 92 I HN -0.097 nan 8.210 nan 0.000 0.423 93 Y N 7.356 127.653 120.300 -0.005 0.000 2.314 93 Y HA 0.551 5.101 4.550 -0.000 0.000 0.334 93 Y C 1.033 176.942 175.900 0.016 0.000 1.266 93 Y CA 1.568 59.669 58.100 0.001 0.000 1.391 93 Y CB 0.948 39.404 38.460 -0.007 0.000 1.306 93 Y HN 0.906 nan 8.280 nan 0.000 0.558 94 G N 3.615 111.893 108.800 -0.869 0.000 2.614 94 G HA2 -0.409 3.551 3.960 -0.000 0.000 0.303 94 G HA3 -0.409 3.551 3.960 -0.000 0.000 0.303 94 G C 0.235 175.017 174.900 -0.196 0.000 1.270 94 G CA 0.368 45.134 45.100 -0.558 0.000 0.988 94 G HN 1.291 nan 8.290 nan 0.000 0.551 95 N N -0.796 117.849 118.700 -0.092 0.000 2.721 95 N HA -0.215 4.525 4.740 -0.000 0.000 0.249 95 N C 1.490 176.983 175.510 -0.029 0.000 1.072 95 N CA 1.224 54.256 53.050 -0.030 0.000 0.710 95 N CB -1.055 37.431 38.487 -0.001 0.000 0.993 95 N HN 0.700 nan 8.380 nan 0.000 0.547 96 S N -0.415 115.268 115.700 -0.029 0.000 2.383 96 S HA -0.177 4.293 4.470 -0.000 0.000 0.229 96 S C 2.128 176.731 174.600 0.006 0.000 1.030 96 S CA 1.162 59.362 58.200 0.000 0.000 1.002 96 S CB -0.082 63.133 63.200 0.024 0.000 0.829 96 S HN 0.737 nan 8.310 nan 0.000 0.467 97 C N 1.253 120.522 119.300 -0.052 0.000 2.413 97 C HA -0.098 4.362 4.460 -0.000 0.000 0.278 97 C C 2.445 177.393 174.990 -0.069 0.000 1.224 97 C CA 1.020 59.923 59.018 -0.192 0.000 1.732 97 C CB -1.221 26.190 27.740 -0.549 0.000 2.050 97 C HN 0.564 nan 8.230 nan 0.000 0.463 98 I N 1.255 121.812 120.570 -0.020 0.000 2.179 98 I HA -0.148 4.022 4.170 -0.000 0.000 0.242 98 I C 2.419 178.647 176.117 0.185 0.000 1.088 98 I CA 1.788 63.139 61.300 0.085 0.000 1.357 98 I CB -0.746 37.312 38.000 0.096 0.000 1.051 98 I HN 0.337 nan 8.210 nan 0.000 0.409 99 K N 0.327 120.796 120.400 0.115 0.000 2.059 99 K HA -0.249 4.071 4.320 -0.000 0.000 0.212 99 K C 2.290 178.994 176.600 0.175 0.000 1.050 99 K CA 2.143 58.506 56.287 0.128 0.000 0.927 99 K CB -0.512 32.015 32.500 0.045 0.000 0.714 99 K HN 0.600 nan 8.250 nan 0.000 0.447 100 S N 0.728 116.498 115.700 0.117 0.000 2.383 100 S HA -0.172 4.298 4.470 -0.000 0.000 0.229 100 S C 2.214 176.886 174.600 0.121 0.000 1.030 100 S CA 1.143 59.408 58.200 0.109 0.000 1.002 100 S CB -0.320 62.923 63.200 0.072 0.000 0.829 100 S HN 0.325 nan 8.310 nan 0.000 0.467 101 A N 0.899 123.788 122.820 0.115 0.000 1.902 101 A HA 0.126 4.446 4.320 -0.000 0.000 0.217 101 A C 1.928 179.524 177.584 0.019 0.000 1.181 101 A CA 1.356 53.425 52.037 0.053 0.000 0.623 101 A CB -1.111 17.895 19.000 0.009 0.000 0.818 101 A HN 0.566 nan 8.150 nan 0.000 0.443 102 F N 0.008 119.983 119.950 0.042 0.000 2.102 102 F HA -0.180 4.347 4.527 -0.000 0.000 0.298 102 F C 2.290 178.121 175.800 0.052 0.000 1.105 102 F CA 1.764 59.785 58.000 0.035 0.000 1.239 102 F CB -0.576 38.434 39.000 0.017 0.000 0.991 102 F HN 0.323 nan 8.300 nan 0.000 0.474 103 N N 0.834 119.690 118.700 0.260 0.000 2.069 103 N HA -0.207 4.533 4.740 -0.000 0.000 0.191 103 N C 1.785 177.453 175.510 0.263 0.000 1.031 103 N CA 1.680 54.868 53.050 0.230 0.000 0.852 103 N CB -0.334 38.287 38.487 0.223 0.000 1.018 103 N HN 0.205 nan 8.380 nan 0.000 0.423 104 I N 0.196 120.883 120.570 0.194 0.000 2.163 104 I HA -0.307 3.863 4.170 -0.000 0.000 0.243 104 I C 2.325 178.529 176.117 0.145 0.000 1.085 104 I CA 1.279 62.678 61.300 0.166 0.000 1.347 104 I CB -0.477 37.576 38.000 0.088 0.000 1.044 104 I HN 0.264 nan 8.210 nan 0.000 0.408 105 A N 0.938 123.806 122.820 0.081 0.000 1.877 105 A HA -0.169 4.151 4.320 -0.000 0.000 0.216 105 A C 2.303 179.901 177.584 0.023 0.000 1.186 105 A CA 1.386 53.440 52.037 0.028 0.000 0.620 105 A CB -0.905 18.060 19.000 -0.059 0.000 0.822 105 A HN 0.383 nan 8.150 nan 0.000 0.443 106 L N -2.190 119.056 121.223 0.038 0.000 2.013 106 L HA -0.275 4.065 4.340 -0.000 0.000 0.212 106 L C 2.612 179.431 176.870 -0.086 0.000 1.073 106 L CA 1.852 56.673 54.840 -0.032 0.000 0.753 106 L CB -0.769 41.263 42.059 -0.045 0.000 0.890 106 L HN 0.464 nan 8.230 nan 0.000 0.432 107 Y N -0.050 120.244 120.300 -0.010 0.000 2.224 107 Y HA -0.285 4.265 4.550 -0.000 0.000 0.289 107 Y C 2.467 178.282 175.900 -0.142 0.000 1.146 107 Y CA 1.707 59.787 58.100 -0.034 0.000 1.182 107 Y CB -0.353 38.133 38.460 0.043 0.000 0.983 107 Y HN 0.261 nan 8.280 nan 0.000 0.524 108 D N -0.062 120.369 120.400 0.052 0.000 2.087 108 D HA -0.177 4.463 4.640 -0.000 0.000 0.192 108 D C 2.101 178.355 176.300 -0.077 0.000 0.993 108 D CA 1.211 55.197 54.000 -0.023 0.000 0.828 108 D CB -0.222 40.592 40.800 0.023 0.000 0.968 108 D HN 0.062 nan 8.370 nan 0.000 0.448 109 L N 0.957 122.137 121.223 -0.072 0.000 1.990 109 L HA -0.165 4.175 4.340 -0.000 0.000 0.213 109 L C 2.659 179.424 176.870 -0.174 0.000 1.072 109 L CA 1.990 56.776 54.840 -0.090 0.000 0.755 109 L CB -1.768 40.232 42.059 -0.098 0.000 0.889 109 L HN 0.111 nan 8.230 nan 0.000 0.432 110 A N -0.597 122.057 122.820 -0.277 0.000 1.873 110 A HA -0.219 4.101 4.320 -0.000 0.000 0.218 110 A C 2.491 179.623 177.584 -0.752 0.000 1.193 110 A CA 2.414 54.181 52.037 -0.451 0.000 0.629 110 A CB -0.928 17.774 19.000 -0.495 0.000 0.826 110 A HN 0.448 nan 8.150 nan 0.000 0.447 111 A N -1.053 121.217 122.820 -0.918 0.000 1.933 111 A HA -0.229 4.091 4.320 -0.000 0.000 0.218 111 A C 2.117 179.526 177.584 -0.292 0.000 1.175 111 A CA 1.744 53.334 52.037 -0.746 0.000 0.628 111 A CB -0.605 18.138 19.000 -0.429 0.000 0.814 111 A HN 0.674 nan 8.150 nan 0.000 0.444 112 Q N -1.743 117.957 119.800 -0.166 0.000 2.135 112 Q HA -0.248 4.092 4.340 -0.000 0.000 0.204 112 Q C 2.017 178.027 176.000 0.017 0.000 0.981 112 Q CA 1.828 57.623 55.803 -0.014 0.000 0.856 112 Q CB -0.278 28.526 28.738 0.111 0.000 0.902 112 Q HN 0.949 nan 8.270 nan 0.000 0.425 113 H N -0.483 118.499 119.070 -0.147 0.000 2.462 113 H HA 0.062 4.618 4.556 -0.000 0.000 0.292 113 H C 1.452 176.732 175.328 -0.080 0.000 1.049 113 H CA 1.351 57.314 56.048 -0.142 0.000 1.334 113 H CB 0.176 29.823 29.762 -0.191 0.000 1.404 113 H HN 0.226 nan 8.280 nan 0.000 0.544 114 A N -0.604 122.165 122.820 -0.085 0.000 2.238 114 A HA 0.324 4.644 4.320 -0.000 0.000 0.210 114 A C 1.811 179.370 177.584 -0.042 0.000 1.179 114 A CA 0.603 52.616 52.037 -0.040 0.000 0.827 114 A CB -0.577 18.506 19.000 0.138 0.000 0.856 114 A HN 0.682 nan 8.150 nan 0.000 0.488 115 G N -0.776 107.990 108.800 -0.057 0.000 2.221 115 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.265 115 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.265 115 G C -0.152 174.733 174.900 -0.026 0.000 1.041 115 G CA 0.641 45.719 45.100 -0.036 0.000 0.807 115 G HN 0.504 nan 8.290 nan 0.000 0.502 116 L N 0.301 121.505 121.223 -0.031 0.000 2.354 116 L HA 0.597 4.937 4.340 -0.000 0.000 0.269 116 L C -1.919 174.903 176.870 -0.080 0.000 1.005 116 L CA -2.777 52.040 54.840 -0.038 0.000 0.819 116 L CB 2.451 44.527 42.059 0.029 0.000 1.311 116 L HN -0.126 nan 8.230 nan 0.000 0.423 117 P HA 0.002 nan 4.420 nan 0.000 0.269 117 P C 0.891 178.078 177.300 -0.189 0.000 1.215 117 P CA -0.191 62.833 63.100 -0.127 0.000 0.780 117 P CB 1.202 32.836 31.700 -0.110 0.000 0.898 118 L N 2.481 123.514 121.223 -0.316 0.000 1.997 118 L HA -0.281 4.059 4.340 -0.000 0.000 0.216 118 L C 2.691 179.591 176.870 0.050 0.000 1.074 118 L CA 2.324 57.008 54.840 -0.260 0.000 0.763 118 L CB -0.909 40.713 42.059 -0.729 0.000 0.890 118 L HN 0.453 nan 8.230 nan 0.000 0.434 119 Y N -0.827 119.645 120.300 0.286 0.000 2.165 119 Y HA -0.205 4.345 4.550 -0.000 0.000 0.286 119 Y C 2.340 178.340 175.900 0.166 0.000 1.155 119 Y CA 1.140 59.407 58.100 0.277 0.000 1.164 119 Y CB -1.292 37.353 38.460 0.307 0.000 0.978 119 Y HN 0.106 nan 8.280 nan 0.000 0.513 120 A N 0.410 122.931 122.820 -0.498 0.000 1.930 120 A HA -0.123 4.196 4.320 -0.000 0.000 0.217 120 A C 2.161 179.733 177.584 -0.020 0.000 1.175 120 A CA 1.263 53.146 52.037 -0.256 0.000 0.627 120 A CB -1.469 17.277 19.000 -0.423 0.000 0.815 120 A HN 0.644 nan 8.150 nan 0.000 0.443 121 F N 0.389 120.271 119.950 -0.114 0.000 2.269 121 F HA -0.023 4.504 4.527 -0.000 0.000 0.301 121 F C 1.449 177.265 175.800 0.027 0.000 1.082 121 F CA 1.226 59.210 58.000 -0.027 0.000 1.360 121 F CB -0.061 38.935 39.000 -0.006 0.000 1.041 121 F HN 0.117 nan 8.300 nan 0.000 0.512 122 L N -0.410 120.814 121.223 0.001 0.000 2.592 122 L HA 0.269 4.609 4.340 -0.000 0.000 0.227 122 L C 1.603 178.444 176.870 -0.048 0.000 1.127 122 L CA 0.593 55.395 54.840 -0.063 0.000 0.884 122 L CB -0.677 41.400 42.059 0.030 0.000 1.065 122 L HN 0.366 nan 8.230 nan 0.000 0.457 123 G N -0.058 108.725 108.800 -0.029 0.000 2.132 123 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.234 123 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.234 123 G C 0.440 175.375 174.900 0.059 0.000 0.989 123 G CA -0.144 44.953 45.100 -0.004 0.000 0.676 123 G HN 0.499 nan 8.290 nan 0.000 0.522 124 G N -0.494 108.385 108.800 0.131 0.000 2.557 124 G HA2 0.823 4.783 3.960 -0.000 0.000 0.302 124 G HA3 0.823 4.783 3.960 -0.000 0.000 0.302 124 G C -0.175 174.884 174.900 0.265 0.000 1.311 124 G CA -0.092 45.119 45.100 0.185 0.000 1.030 124 G HN 0.952 nan 8.290 nan 0.000 0.509 125 K N -0.695 119.828 120.400 0.204 0.000 2.575 125 K HA 0.335 4.655 4.320 -0.000 0.000 0.279 125 K C -1.337 175.262 176.600 -0.001 0.000 0.969 125 K CA -0.998 55.401 56.287 0.188 0.000 0.868 125 K CB 2.041 34.616 32.500 0.125 0.000 1.457 125 K HN 0.306 nan 8.250 nan 0.000 0.426 126 K N 1.995 122.356 120.400 -0.065 0.000 2.111 126 K HA 0.042 4.362 4.320 -0.000 0.000 0.249 126 K C -0.717 175.837 176.600 -0.075 0.000 1.157 126 K CA 0.039 56.229 56.287 -0.162 0.000 1.048 126 K CB -0.142 32.239 32.500 -0.199 0.000 1.498 126 K HN 0.587 nan 8.250 nan 0.000 0.344 127 D N 1.356 121.721 120.400 -0.057 0.000 2.535 127 D HA 0.019 4.659 4.640 -0.000 0.000 0.229 127 D C -0.363 175.916 176.300 -0.036 0.000 1.238 127 D CA -0.426 53.554 54.000 -0.032 0.000 0.824 127 D CB 0.238 41.033 40.800 -0.009 0.000 1.045 127 D HN 0.328 nan 8.370 nan 0.000 0.500 128 K N -0.038 120.327 120.400 -0.058 0.000 2.575 128 K HA 0.452 4.771 4.320 -0.000 0.000 0.279 128 K C -0.761 175.784 176.600 -0.093 0.000 0.969 128 K CA -1.189 55.067 56.287 -0.051 0.000 0.868 128 K CB 1.377 33.868 32.500 -0.015 0.000 1.457 128 K HN 0.052 nan 8.250 nan 0.000 0.426 129 I N -0.375 120.145 120.570 -0.084 0.000 2.395 129 I HA 0.397 4.567 4.170 -0.000 0.000 0.289 129 I C -0.499 175.486 176.117 -0.221 0.000 1.023 129 I CA -0.777 60.446 61.300 -0.129 0.000 1.350 129 I CB 0.499 38.448 38.000 -0.085 0.000 1.409 129 I HN 0.466 nan 8.210 nan 0.000 0.507 130 I N 6.080 126.425 120.570 -0.375 0.000 2.312 130 I HA 0.247 4.416 4.170 -0.000 0.000 0.291 130 I C -0.022 175.818 176.117 -0.462 0.000 1.031 130 I CA 0.032 60.875 61.300 -0.762 0.000 1.293 130 I CB 1.018 38.565 38.000 -0.755 0.000 1.403 130 I HN 0.711 nan 8.210 nan 0.000 0.484 131 Q N 5.226 124.837 119.800 -0.315 0.000 2.325 131 Q HA 0.314 4.654 4.340 -0.000 0.000 0.270 131 Q C -0.688 175.355 176.000 0.072 0.000 1.020 131 Q CA -0.486 55.291 55.803 -0.043 0.000 0.785 131 Q CB 2.076 30.841 28.738 0.046 0.000 1.259 131 Q HN 0.610 nan 8.270 nan 0.000 0.452 132 T N 2.438 117.038 114.554 0.076 0.000 2.913 132 T HA 0.225 4.575 4.350 -0.000 0.000 0.287 132 T C -0.284 174.526 174.700 0.184 0.000 1.008 132 T CA -0.463 61.697 62.100 0.100 0.000 1.067 132 T CB 0.558 69.514 68.868 0.147 0.000 0.996 132 T HN 0.774 nan 8.240 nan 0.000 0.513 133 D N 1.516 121.972 120.400 0.093 0.000 2.478 133 D HA 0.303 4.943 4.640 -0.000 0.000 0.269 133 D C -0.970 175.310 176.300 -0.032 0.000 1.232 133 D CA -0.281 53.762 54.000 0.071 0.000 1.059 133 D CB 0.273 41.087 40.800 0.025 0.000 1.104 133 D HN 0.584 nan 8.370 nan 0.000 0.566 134 Y N -1.939 118.214 120.300 -0.246 0.000 2.504 134 Y HA 0.389 4.939 4.550 -0.000 0.000 0.344 134 Y C -0.981 174.817 175.900 -0.171 0.000 1.023 134 Y CA -0.809 57.063 58.100 -0.380 0.000 1.020 134 Y CB 2.375 40.310 38.460 -0.874 0.000 1.282 134 Y HN 0.364 nan 8.280 nan 0.000 0.454 135 T N 4.932 119.372 114.554 -0.189 0.000 2.799 135 T HA 0.396 4.746 4.350 -0.000 0.000 0.286 135 T C -0.872 173.889 174.700 0.102 0.000 0.973 135 T CA -0.502 61.590 62.100 -0.014 0.000 1.035 135 T CB 0.796 69.684 68.868 0.033 0.000 0.932 135 T HN 0.366 nan 8.240 nan 0.000 0.469 136 V N 4.052 124.006 119.914 0.067 0.000 2.364 136 V HA 0.224 4.344 4.120 -0.000 0.000 0.272 136 V C 0.729 176.808 176.094 -0.025 0.000 1.036 136 V CA -0.615 61.715 62.300 0.051 0.000 0.880 136 V CB 1.009 32.851 31.823 0.031 0.000 0.991 136 V HN 0.970 nan 8.190 nan 0.000 0.460 137 S N 4.580 120.255 115.700 -0.043 0.000 2.573 137 S HA 0.258 4.728 4.470 -0.000 0.000 0.277 137 S C 0.175 174.710 174.600 -0.109 0.000 1.346 137 S CA -0.198 57.910 58.200 -0.153 0.000 1.034 137 S CB 0.513 63.631 63.200 -0.137 0.000 0.879 137 S HN 0.671 nan 8.310 nan 0.000 0.528 138 I N 2.876 123.362 120.570 -0.139 0.000 2.505 138 I HA 0.117 4.287 4.170 -0.000 0.000 0.287 138 I C 0.112 176.193 176.117 -0.061 0.000 1.104 138 I CA 0.650 61.896 61.300 -0.091 0.000 1.387 138 I CB -0.055 37.885 38.000 -0.099 0.000 1.404 138 I HN 0.562 nan 8.210 nan 0.000 0.528 139 D N 5.619 125.996 120.400 -0.038 0.000 2.921 139 D HA 0.142 4.782 4.640 -0.000 0.000 0.329 139 D C -1.099 175.191 176.300 -0.017 0.000 1.293 139 D CA -0.470 53.517 54.000 -0.021 0.000 0.964 139 D CB 1.329 42.123 40.800 -0.010 0.000 1.435 139 D HN 0.408 nan 8.370 nan 0.000 0.548 140 E N 1.032 121.229 120.200 -0.006 0.000 2.414 140 E HA 0.069 4.419 4.350 -0.000 0.000 0.263 140 E C -1.787 174.796 176.600 -0.029 0.000 1.000 140 E CA -1.048 55.347 56.400 -0.010 0.000 0.914 140 E CB 1.353 31.065 29.700 0.019 0.000 0.948 140 E HN 0.028 nan 8.360 nan 0.000 0.444 141 P HA -0.171 nan 4.420 nan 0.000 0.216 141 P C 0.873 178.098 177.300 -0.124 0.000 1.150 141 P CA 1.251 64.269 63.100 -0.136 0.000 0.843 141 P CB 0.088 31.657 31.700 -0.217 0.000 0.787 142 H N -0.610 118.457 119.070 -0.005 0.000 2.321 142 H HA -0.069 4.487 4.556 -0.000 0.000 0.300 142 H C 2.018 177.345 175.328 -0.001 0.000 1.087 142 H CA 1.196 57.243 56.048 -0.002 0.000 1.319 142 H CB -0.596 29.166 29.762 0.000 0.000 1.379 142 H HN 0.016 nan 8.280 nan 0.000 0.501 143 K N 1.082 121.555 120.400 0.122 0.000 2.044 143 K HA -0.131 4.189 4.320 -0.000 0.000 0.210 143 K C 2.285 178.910 176.600 0.043 0.000 1.049 143 K CA 1.185 57.512 56.287 0.066 0.000 0.927 143 K CB -0.351 32.177 32.500 0.046 0.000 0.713 143 K HN 0.290 nan 8.250 nan 0.000 0.443 144 M N -0.356 119.258 119.600 0.022 0.000 2.117 144 M HA -0.159 4.321 4.480 -0.000 0.000 0.262 144 M C 2.322 178.631 176.300 0.015 0.000 1.065 144 M CA 1.706 57.011 55.300 0.008 0.000 1.114 144 M CB -0.348 32.242 32.600 -0.016 0.000 1.361 144 M HN 0.138 nan 8.290 nan 0.000 0.408 145 A N 0.482 123.314 122.820 0.020 0.000 1.902 145 A HA -0.060 4.260 4.320 -0.000 0.000 0.217 145 A C 2.386 179.992 177.584 0.037 0.000 1.181 145 A CA 1.920 53.974 52.037 0.028 0.000 0.623 145 A CB -0.943 18.085 19.000 0.045 0.000 0.818 145 A HN 0.495 nan 8.150 nan 0.000 0.443 146 A N 0.195 123.043 122.820 0.047 0.000 1.883 146 A HA -0.216 4.104 4.320 -0.000 0.000 0.217 146 A C 1.768 179.368 177.584 0.027 0.000 1.186 146 A CA 1.985 54.045 52.037 0.037 0.000 0.624 146 A CB -0.653 18.371 19.000 0.039 0.000 0.822 146 A HN 0.470 nan 8.150 nan 0.000 0.444 147 D N 0.075 120.493 120.400 0.029 0.000 2.117 147 D HA -0.054 4.586 4.640 -0.000 0.000 0.197 147 D C 2.224 178.537 176.300 0.021 0.000 0.987 147 D CA 1.500 55.517 54.000 0.028 0.000 0.829 147 D CB -0.508 40.318 40.800 0.044 0.000 0.961 147 D HN 0.434 nan 8.370 nan 0.000 0.460 148 A N 0.679 123.514 122.820 0.025 0.000 1.908 148 A HA -0.153 4.167 4.320 -0.000 0.000 0.218 148 A C 2.542 180.139 177.584 0.022 0.000 1.181 148 A CA 1.341 53.392 52.037 0.024 0.000 0.627 148 A CB -0.764 18.249 19.000 0.021 0.000 0.818 148 A HN 0.147 nan 8.150 nan 0.000 0.445 149 V N -0.255 119.672 119.914 0.020 0.000 2.237 149 V HA -0.304 3.816 4.120 -0.000 0.000 0.245 149 V C 2.728 178.829 176.094 0.011 0.000 1.046 149 V CA 2.386 64.697 62.300 0.018 0.000 1.007 149 V CB -0.873 30.960 31.823 0.018 0.000 0.638 149 V HN 0.692 nan 8.190 nan 0.000 0.445 150 Q N 0.039 119.841 119.800 0.003 0.000 2.173 150 Q HA -0.217 4.123 4.340 -0.000 0.000 0.208 150 Q C 1.863 177.851 176.000 -0.020 0.000 0.989 150 Q CA 2.106 57.903 55.803 -0.010 0.000 0.872 150 Q CB -0.530 28.199 28.738 -0.015 0.000 0.909 150 Q HN 0.694 nan 8.270 nan 0.000 0.420 151 I N -0.237 120.316 120.570 -0.027 0.000 2.252 151 I HA -0.237 3.933 4.170 -0.000 0.000 0.245 151 I C 2.409 178.584 176.117 0.096 0.000 1.102 151 I CA 1.236 62.521 61.300 -0.025 0.000 1.385 151 I CB -0.327 37.632 38.000 -0.068 0.000 1.064 151 I HN 0.225 nan 8.210 nan 0.000 0.414 152 K N 1.416 121.854 120.400 0.063 0.000 2.057 152 K HA -0.214 4.106 4.320 -0.000 0.000 0.206 152 K C 2.196 178.816 176.600 0.032 0.000 1.050 152 K CA 1.386 57.711 56.287 0.062 0.000 0.935 152 K CB 0.012 32.538 32.500 0.042 0.000 0.715 152 K HN 0.108 nan 8.250 nan 0.000 0.439 153 K N 0.437 120.847 120.400 0.016 0.000 2.063 153 K HA -0.126 4.194 4.320 -0.000 0.000 0.208 153 K C 1.559 178.147 176.600 -0.020 0.000 1.048 153 K CA 1.534 57.819 56.287 -0.003 0.000 0.928 153 K CB -0.026 32.471 32.500 -0.005 0.000 0.713 153 K HN 0.170 nan 8.250 nan 0.000 0.442 154 N N -0.665 118.028 118.700 -0.011 0.000 2.550 154 N HA -0.052 4.688 4.740 -0.000 0.000 0.186 154 N C 0.945 176.349 175.510 -0.176 0.000 1.110 154 N CA 1.209 54.227 53.050 -0.053 0.000 0.912 154 N CB 0.676 39.174 38.487 0.017 0.000 0.968 154 N HN 0.474 nan 8.380 nan 0.000 0.448 155 G N -0.859 107.866 108.800 -0.124 0.000 2.184 155 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.206 155 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.206 155 G C -0.103 174.677 174.900 -0.200 0.000 0.995 155 G CA -0.577 44.414 45.100 -0.183 0.000 0.651 155 G HN 0.194 nan 8.290 nan 0.000 0.511 156 F N 1.535 121.475 119.950 -0.017 0.000 2.484 156 F HA 0.456 4.982 4.527 -0.000 0.000 0.360 156 F C 1.588 177.400 175.800 0.019 0.000 1.101 156 F CA 0.489 58.498 58.000 0.016 0.000 1.251 156 F CB 0.813 39.831 39.000 0.030 0.000 1.132 156 F HN 0.125 nan 8.300 nan 0.000 0.570 157 E N 2.139 122.466 120.200 0.212 0.000 2.489 157 E HA 0.237 4.587 4.350 -0.000 0.000 0.204 157 E C -0.256 176.415 176.600 0.119 0.000 1.006 157 E CA 0.246 56.720 56.400 0.123 0.000 0.936 157 E CB 0.565 30.311 29.700 0.076 0.000 1.002 157 E HN 0.421 nan 8.360 nan 0.000 0.488 158 I N 1.830 122.493 120.570 0.155 0.000 2.466 158 I HA 0.366 4.536 4.170 -0.000 0.000 0.289 158 I C -0.560 175.612 176.117 0.090 0.000 1.026 158 I CA -0.704 60.656 61.300 0.100 0.000 1.078 158 I CB 2.064 40.121 38.000 0.095 0.000 1.249 158 I HN -0.151 nan 8.210 nan 0.000 0.429 159 I N 5.537 126.134 120.570 0.046 0.000 2.404 159 I HA 0.347 4.517 4.170 -0.000 0.000 0.293 159 I C -0.221 175.898 176.117 0.002 0.000 0.992 159 I CA -0.729 60.594 61.300 0.037 0.000 1.149 159 I CB 1.971 39.994 38.000 0.038 0.000 1.315 159 I HN 0.518 nan 8.210 nan 0.000 0.446 160 K N 6.327 126.729 120.400 0.003 0.000 2.263 160 K HA 0.566 4.886 4.320 -0.000 0.000 0.272 160 K C -1.401 175.192 176.600 -0.011 0.000 1.033 160 K CA -0.457 55.821 56.287 -0.015 0.000 0.884 160 K CB 1.323 33.813 32.500 -0.016 0.000 1.107 160 K HN 0.410 nan 8.250 nan 0.000 0.460 161 V N 4.939 124.840 119.914 -0.022 0.000 2.398 161 V HA 0.290 4.410 4.120 -0.000 0.000 0.286 161 V C -0.254 175.810 176.094 -0.049 0.000 1.026 161 V CA -1.002 61.281 62.300 -0.028 0.000 0.868 161 V CB 1.413 33.221 31.823 -0.024 0.000 0.982 161 V HN 0.672 nan 8.190 nan 0.000 0.443 162 K N 4.471 124.827 120.400 -0.073 0.000 2.285 162 K HA 0.482 4.802 4.320 -0.000 0.000 0.286 162 K C -0.155 176.385 176.600 -0.099 0.000 1.072 162 K CA 0.011 56.232 56.287 -0.110 0.000 0.913 162 K CB 1.511 33.913 32.500 -0.162 0.000 1.067 162 K HN 0.660 nan 8.250 nan 0.000 0.479 163 V N -1.324 118.515 119.914 -0.124 0.000 3.240 163 V HA 0.932 5.052 4.120 -0.000 0.000 0.306 163 V C 0.764 176.715 176.094 -0.238 0.000 1.227 163 V CA -0.174 62.069 62.300 -0.094 0.000 1.047 163 V CB 1.420 33.265 31.823 0.036 0.000 1.203 163 V HN 0.790 nan 8.190 nan 0.000 0.471 164 G N -1.753 106.917 108.800 -0.217 0.000 2.234 164 G HA2 0.140 4.100 3.960 -0.000 0.000 0.153 164 G HA3 0.140 4.100 3.960 -0.000 0.000 0.153 164 G C 0.386 175.268 174.900 -0.030 0.000 1.013 164 G CA 0.171 45.006 45.100 -0.441 0.000 0.712 164 G HN 1.546 nan 8.290 nan 0.000 0.491 165 G N 0.646 109.534 108.800 0.146 0.000 2.546 165 G HA2 0.608 4.568 3.960 -0.000 0.000 0.239 165 G HA3 0.608 4.568 3.960 -0.000 0.000 0.239 165 G C 0.933 175.984 174.900 0.251 0.000 1.476 165 G CA 0.750 45.941 45.100 0.153 0.000 1.064 165 G HN 1.530 nan 8.290 nan 0.000 0.561 166 S N -1.044 114.742 115.700 0.144 0.000 2.584 166 S HA 0.106 4.576 4.470 -0.000 0.000 0.270 166 S C 1.393 176.033 174.600 0.067 0.000 1.346 166 S CA 0.261 58.521 58.200 0.100 0.000 1.018 166 S CB 1.513 64.743 63.200 0.049 0.000 0.899 166 S HN 0.740 nan 8.310 nan 0.000 0.542 167 K N 1.145 121.531 120.400 -0.024 0.000 2.032 167 K HA -0.209 4.111 4.320 -0.000 0.000 0.209 167 K C 1.945 178.513 176.600 -0.053 0.000 1.048 167 K CA 1.909 58.132 56.287 -0.106 0.000 0.927 167 K CB -0.357 32.055 32.500 -0.148 0.000 0.712 167 K HN 0.813 nan 8.250 nan 0.000 0.441 168 E N 0.333 120.516 120.200 -0.029 0.000 2.049 168 E HA -0.227 4.123 4.350 -0.000 0.000 0.198 168 E C 2.052 178.643 176.600 -0.014 0.000 1.007 168 E CA 1.385 57.774 56.400 -0.019 0.000 0.809 168 E CB -0.115 29.578 29.700 -0.012 0.000 0.749 168 E HN 0.197 nan 8.360 nan 0.000 0.450 169 L N 1.339 122.563 121.223 0.002 0.000 2.093 169 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 169 L C 1.514 178.387 176.870 0.005 0.000 1.085 169 L CA 1.758 56.598 54.840 0.001 0.000 0.755 169 L CB -0.223 41.846 42.059 0.015 0.000 0.904 169 L HN -0.015 nan 8.230 nan 0.000 0.435 170 D N -1.238 119.189 120.400 0.046 0.000 2.144 170 D HA -0.118 4.522 4.640 -0.000 0.000 0.200 170 D C 2.334 178.631 176.300 -0.005 0.000 0.978 170 D CA 1.265 55.310 54.000 0.075 0.000 0.833 170 D CB -0.041 40.900 40.800 0.234 0.000 0.961 170 D HN 0.197 nan 8.370 nan 0.000 0.470 171 V N 0.803 120.696 119.914 -0.034 0.000 2.358 171 V HA -0.198 3.922 4.120 -0.000 0.000 0.246 171 V C 2.401 178.410 176.094 -0.141 0.000 1.047 171 V CA 1.639 63.887 62.300 -0.087 0.000 1.035 171 V CB -0.403 31.398 31.823 -0.036 0.000 0.658 171 V HN 0.221 nan 8.190 nan 0.000 0.452 172 E N 0.159 120.304 120.200 -0.090 0.000 2.110 172 E HA -0.247 4.103 4.350 -0.000 0.000 0.193 172 E C 2.433 178.952 176.600 -0.135 0.000 0.988 172 E CA 1.272 57.611 56.400 -0.103 0.000 0.804 172 E CB -0.018 29.634 29.700 -0.080 0.000 0.745 172 E HN 0.523 nan 8.360 nan 0.000 0.458 173 R N 0.102 120.534 120.500 -0.113 0.000 2.080 173 R HA -0.144 4.196 4.340 -0.000 0.000 0.236 173 R C 2.422 178.636 176.300 -0.144 0.000 1.137 173 R CA 1.587 57.623 56.100 -0.107 0.000 0.943 173 R CB -0.282 29.981 30.300 -0.062 0.000 0.846 173 R HN 0.259 nan 8.270 nan 0.000 0.431 174 I N 0.780 121.232 120.570 -0.196 0.000 2.226 174 I HA -0.259 3.911 4.170 -0.000 0.000 0.245 174 I C 2.492 178.340 176.117 -0.448 0.000 1.100 174 I CA 1.369 62.496 61.300 -0.288 0.000 1.374 174 I CB -0.985 36.817 38.000 -0.330 0.000 1.057 174 I HN 0.237 nan 8.210 nan 0.000 0.413 175 R N 0.801 120.953 120.500 -0.581 0.000 2.075 175 R HA -0.161 4.179 4.340 -0.000 0.000 0.230 175 R C 2.401 178.615 176.300 -0.144 0.000 1.140 175 R CA 1.584 57.413 56.100 -0.452 0.000 0.928 175 R CB -0.209 29.955 30.300 -0.226 0.000 0.834 175 R HN 0.171 nan 8.270 nan 0.000 0.429 176 M N 0.245 119.776 119.600 -0.116 0.000 2.260 176 M HA -0.215 4.265 4.480 -0.000 0.000 0.261 176 M C 2.180 178.461 176.300 -0.031 0.000 1.066 176 M CA 1.509 56.776 55.300 -0.056 0.000 1.082 176 M CB -0.252 32.294 32.600 -0.089 0.000 1.388 176 M HN 0.327 nan 8.290 nan 0.000 0.419 177 I N -1.040 119.495 120.570 -0.058 0.000 2.339 177 I HA -0.204 3.966 4.170 -0.000 0.000 0.245 177 I C 2.521 178.637 176.117 -0.003 0.000 1.096 177 I CA 0.746 62.029 61.300 -0.028 0.000 1.408 177 I CB -0.269 37.706 38.000 -0.041 0.000 1.092 177 I HN 0.149 nan 8.210 nan 0.000 0.423 178 R N 1.073 121.569 120.500 -0.006 0.000 2.120 178 R HA -0.182 4.158 4.340 -0.000 0.000 0.234 178 R C 1.997 178.339 176.300 0.070 0.000 1.123 178 R CA 1.393 57.529 56.100 0.060 0.000 0.975 178 R CB -0.384 30.013 30.300 0.162 0.000 0.866 178 R HN 0.344 nan 8.270 nan 0.000 0.446 179 E N -1.406 118.829 120.200 0.059 0.000 2.152 179 E HA -0.037 4.313 4.350 -0.000 0.000 0.192 179 E C 0.872 177.499 176.600 0.045 0.000 0.983 179 E CA 1.048 57.484 56.400 0.059 0.000 0.818 179 E CB 0.093 29.827 29.700 0.056 0.000 0.758 179 E HN 0.375 nan 8.360 nan 0.000 0.467 180 A N -0.783 122.059 122.820 0.037 0.000 2.390 180 A HA 0.503 4.823 4.320 -0.000 0.000 0.232 180 A C 1.285 178.887 177.584 0.030 0.000 1.233 180 A CA 0.576 52.633 52.037 0.035 0.000 0.907 180 A CB 0.592 19.615 19.000 0.038 0.000 0.967 180 A HN 0.234 nan 8.150 nan 0.000 0.512 181 A N -1.850 120.989 122.820 0.031 0.000 2.530 181 A HA 0.565 4.885 4.320 -0.000 0.000 0.214 181 A C 1.057 178.660 177.584 0.032 0.000 1.352 181 A CA 0.949 53.004 52.037 0.030 0.000 1.035 181 A CB 0.012 19.029 19.000 0.029 0.000 1.296 181 A HN 2.072 nan 8.150 nan 0.000 0.563 182 G N -0.463 108.359 108.800 0.036 0.000 2.541 182 G HA2 0.073 4.033 3.960 -0.000 0.000 0.686 182 G HA3 0.073 4.033 3.960 -0.000 0.000 0.686 182 G C -0.711 174.214 174.900 0.043 0.000 1.286 182 G CA 0.072 45.193 45.100 0.036 0.000 0.894 182 G HN -0.004 nan 8.290 nan 0.000 0.575 183 D N -0.464 119.958 120.400 0.038 0.000 2.398 183 D HA 0.162 4.802 4.640 -0.000 0.000 0.210 183 D C 2.352 178.670 176.300 0.030 0.000 1.094 183 D CA 1.133 55.157 54.000 0.040 0.000 0.839 183 D CB 0.527 41.347 40.800 0.033 0.000 0.963 183 D HN 0.539 nan 8.370 nan 0.000 0.506 184 S N -0.133 115.583 115.700 0.026 0.000 2.456 184 S HA 0.093 4.563 4.470 -0.000 0.000 0.224 184 S C 1.086 175.701 174.600 0.025 0.000 1.035 184 S CA -0.373 57.840 58.200 0.022 0.000 0.940 184 S CB 0.352 63.563 63.200 0.018 0.000 0.799 184 S HN 0.169 nan 8.310 nan 0.000 0.508 185 I N 3.864 124.451 120.570 0.029 0.000 2.598 185 I HA 0.065 4.235 4.170 -0.000 0.000 0.284 185 I C 0.500 176.633 176.117 0.027 0.000 1.140 185 I CA 0.054 61.374 61.300 0.034 0.000 1.420 185 I CB 0.950 38.974 38.000 0.040 0.000 1.387 185 I HN 0.259 nan 8.210 nan 0.000 0.553 186 T N 7.909 122.478 114.554 0.025 0.000 2.851 186 T HA 0.441 4.791 4.350 -0.000 0.000 0.298 186 T C -0.567 174.126 174.700 -0.013 0.000 0.977 186 T CA -0.664 61.439 62.100 0.005 0.000 1.126 186 T CB 0.425 69.297 68.868 0.007 0.000 0.916 186 T HN 0.437 nan 8.240 nan 0.000 0.529 187 L N 2.837 124.037 121.223 -0.038 0.000 2.401 187 L HA 0.840 5.180 4.340 -0.000 0.000 0.266 187 L C -0.420 176.377 176.870 -0.121 0.000 0.991 187 L CA -1.244 53.563 54.840 -0.055 0.000 0.818 187 L CB 1.907 43.955 42.059 -0.019 0.000 1.321 187 L HN 0.874 nan 8.230 nan 0.000 0.413 188 R N 3.047 123.459 120.500 -0.147 0.000 2.807 188 R HA 0.946 5.286 4.340 -0.000 0.000 0.276 188 R C -0.908 175.346 176.300 -0.077 0.000 0.979 188 R CA -0.870 55.102 56.100 -0.213 0.000 0.928 188 R CB 2.181 32.233 30.300 -0.413 0.000 1.191 188 R HN 0.926 nan 8.270 nan 0.000 0.471 189 I N -1.640 118.917 120.570 -0.023 0.000 2.846 189 I HA 0.634 4.804 4.170 -0.000 0.000 0.307 189 I C -1.266 174.847 176.117 -0.007 0.000 1.053 189 I CA -0.922 60.378 61.300 -0.000 0.000 1.050 189 I CB 2.550 40.574 38.000 0.039 0.000 1.239 189 I HN 0.567 nan 8.210 nan 0.000 0.439 190 D N 2.815 123.175 120.400 -0.068 0.000 2.763 190 D HA 0.522 5.162 4.640 -0.000 0.000 0.235 190 D C -0.047 176.116 176.300 -0.229 0.000 1.334 190 D CA -0.352 53.578 54.000 -0.118 0.000 0.950 190 D CB 2.372 43.122 40.800 -0.084 0.000 1.433 190 D HN 0.764 nan 8.370 nan 0.000 0.580 191 A N 3.438 126.037 122.820 -0.369 0.000 2.147 191 A HA 0.116 4.436 4.320 -0.000 0.000 0.211 191 A C 0.787 178.138 177.584 -0.389 0.000 1.160 191 A CA 0.018 51.693 52.037 -0.604 0.000 0.781 191 A CB -0.174 18.075 19.000 -1.252 0.000 0.842 191 A HN 0.681 nan 8.150 nan 0.000 0.475 192 N N 0.438 118.994 118.700 -0.241 0.000 2.688 192 N HA -0.231 4.509 4.740 -0.000 0.000 0.258 192 N C -0.381 175.048 175.510 -0.135 0.000 1.016 192 N CA 1.293 54.257 53.050 -0.142 0.000 0.747 192 N CB -1.467 36.965 38.487 -0.090 0.000 0.895 192 N HN 0.768 nan 8.380 nan 0.000 0.543 193 Q N -3.832 115.882 119.800 -0.143 0.000 2.452 193 Q HA -0.242 4.098 4.340 -0.000 0.000 0.248 193 Q C 1.308 177.248 176.000 -0.100 0.000 0.874 193 Q CA 1.152 56.906 55.803 -0.081 0.000 1.208 193 Q CB -1.817 26.909 28.738 -0.020 0.000 1.569 193 Q HN 0.678 nan 8.270 nan 0.000 0.579 194 G N -0.865 107.786 108.800 -0.248 0.000 2.448 194 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.218 194 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.218 194 G C 0.098 174.968 174.900 -0.050 0.000 1.135 194 G CA 0.189 45.154 45.100 -0.225 0.000 0.784 194 G HN 0.227 nan 8.290 nan 0.000 0.543 195 W N 0.999 122.309 121.300 0.016 0.000 2.516 195 W HA 0.612 5.273 4.660 0.000 0.000 0.343 195 W C 0.611 177.140 176.519 0.017 0.000 1.094 195 W CA -1.723 55.631 57.345 0.014 0.000 1.250 195 W CB 0.676 30.144 29.460 0.012 0.000 1.308 195 W HN 0.062 nan 8.180 nan 0.000 0.588 196 S N -0.289 115.563 115.700 0.254 0.000 2.614 196 S HA 0.209 4.679 4.470 -0.000 0.000 0.265 196 S C 0.817 175.498 174.600 0.134 0.000 1.303 196 S CA -0.641 57.646 58.200 0.145 0.000 1.000 196 S CB 1.176 64.429 63.200 0.089 0.000 0.935 196 S HN 0.253 nan 8.310 nan 0.000 0.551 197 V N 1.113 121.081 119.914 0.091 0.000 2.324 197 V HA -0.186 3.934 4.120 -0.000 0.000 0.250 197 V C 2.789 178.905 176.094 0.037 0.000 1.060 197 V CA 2.551 64.893 62.300 0.070 0.000 1.042 197 V CB -1.328 30.522 31.823 0.044 0.000 0.650 197 V HN 0.947 nan 8.190 nan 0.000 0.450 198 E N 0.495 120.706 120.200 0.018 0.000 2.007 198 E HA -0.184 4.166 4.350 -0.000 0.000 0.194 198 E C 2.348 178.910 176.600 -0.063 0.000 0.999 198 E CA 2.174 58.565 56.400 -0.016 0.000 0.811 198 E CB -0.760 28.933 29.700 -0.012 0.000 0.762 198 E HN 0.589 nan 8.360 nan 0.000 0.450 199 T N 0.733 115.245 114.554 -0.070 0.000 2.778 199 T HA -0.227 4.123 4.350 -0.000 0.000 0.269 199 T C 1.741 176.193 174.700 -0.413 0.000 1.050 199 T CA 1.355 63.336 62.100 -0.198 0.000 1.137 199 T CB -0.512 68.273 68.868 -0.139 0.000 0.860 199 T HN 0.329 nan 8.240 nan 0.000 0.468 200 A N 1.508 124.200 122.820 -0.213 0.000 1.851 200 A HA -0.067 4.253 4.320 -0.000 0.000 0.216 200 A C 2.286 179.716 177.584 -0.256 0.000 1.195 200 A CA 1.501 53.416 52.037 -0.204 0.000 0.622 200 A CB -0.860 18.256 19.000 0.193 0.000 0.831 200 A HN 0.521 nan 8.150 nan 0.000 0.444 201 I N -0.377 120.124 120.570 -0.116 0.000 2.208 201 I HA -0.287 3.883 4.170 -0.000 0.000 0.245 201 I C 2.518 178.555 176.117 -0.132 0.000 1.097 201 I CA 1.800 63.046 61.300 -0.089 0.000 1.363 201 I CB -0.563 37.411 38.000 -0.043 0.000 1.051 201 I HN 0.446 nan 8.210 nan 0.000 0.413 202 E N 0.265 120.367 120.200 -0.163 0.000 2.077 202 E HA -0.172 4.178 4.350 -0.000 0.000 0.193 202 E C 2.150 178.626 176.600 -0.207 0.000 0.989 202 E CA 1.808 58.114 56.400 -0.156 0.000 0.800 202 E CB -0.143 29.471 29.700 -0.143 0.000 0.746 202 E HN 0.462 nan 8.360 nan 0.000 0.452 203 T N 1.208 115.541 114.554 -0.367 0.000 2.904 203 T HA -0.011 4.339 4.350 -0.000 0.000 0.267 203 T C 1.882 176.402 174.700 -0.300 0.000 1.059 203 T CA 0.520 62.360 62.100 -0.434 0.000 1.137 203 T CB 0.005 68.336 68.868 -0.895 0.000 0.879 203 T HN 0.068 nan 8.240 nan 0.000 0.467 204 L N 1.350 122.408 121.223 -0.275 0.000 2.156 204 L HA -0.049 4.291 4.340 -0.000 0.000 0.208 204 L C 2.916 179.762 176.870 -0.040 0.000 1.095 204 L CA 1.302 56.083 54.840 -0.100 0.000 0.770 204 L CB -0.709 41.330 42.059 -0.034 0.000 0.914 204 L HN 0.438 nan 8.230 nan 0.000 0.439 205 T N -3.008 111.512 114.554 -0.057 0.000 3.014 205 T HA -0.066 4.284 4.350 -0.000 0.000 0.263 205 T C 1.798 176.488 174.700 -0.017 0.000 1.078 205 T CA 0.383 62.465 62.100 -0.029 0.000 1.135 205 T CB -0.251 68.597 68.868 -0.034 0.000 0.895 205 T HN 0.173 nan 8.240 nan 0.000 0.480 206 L N -0.053 121.153 121.223 -0.028 0.000 2.362 206 L HA 0.230 4.570 4.340 -0.000 0.000 0.219 206 L C 2.089 179.016 176.870 0.096 0.000 1.134 206 L CA 0.772 55.618 54.840 0.010 0.000 0.807 206 L CB -0.182 41.866 42.059 -0.018 0.000 0.927 206 L HN 0.304 nan 8.230 nan 0.000 0.447 207 L N -1.539 119.738 121.223 0.091 0.000 2.556 207 L HA -0.019 4.321 4.340 -0.000 0.000 0.226 207 L C 2.239 179.225 176.870 0.195 0.000 1.089 207 L CA 0.119 55.083 54.840 0.207 0.000 0.864 207 L CB -0.117 42.013 42.059 0.119 0.000 1.067 207 L HN 0.215 nan 8.230 nan 0.000 0.477 208 E N 1.542 121.791 120.200 0.082 0.000 2.114 208 E HA -0.254 4.096 4.350 -0.000 0.000 0.199 208 E C -0.619 175.984 176.600 0.005 0.000 1.008 208 E CA 1.709 58.133 56.400 0.040 0.000 0.810 208 E CB -0.564 29.142 29.700 0.010 0.000 0.739 208 E HN 0.288 nan 8.360 nan 0.000 0.456 209 P HA -0.179 nan 4.420 nan 0.000 0.217 209 P C 0.283 177.434 177.300 -0.248 0.000 1.151 209 P CA 1.372 64.341 63.100 -0.220 0.000 0.849 209 P CB -0.194 31.254 31.700 -0.421 0.000 0.787 210 Y N -2.083 118.214 120.300 -0.005 0.000 2.502 210 Y HA 0.125 4.675 4.550 -0.000 0.000 0.295 210 Y C 0.623 176.520 175.900 -0.006 0.000 1.193 210 Y CA -0.120 57.978 58.100 -0.004 0.000 1.295 210 Y CB -1.244 37.215 38.460 -0.001 0.000 1.059 210 Y HN -0.051 nan 8.280 nan 0.000 0.514 211 N N 1.241 119.993 118.700 0.087 0.000 2.610 211 N HA -0.219 4.521 4.740 -0.000 0.000 0.271 211 N C -0.995 174.541 175.510 0.043 0.000 1.146 211 N CA 0.487 53.565 53.050 0.046 0.000 0.711 211 N CB -1.243 37.261 38.487 0.028 0.000 0.883 211 N HN 0.531 nan 8.380 nan 0.000 0.548 212 I N -0.976 119.617 120.570 0.039 0.000 2.460 212 I HA 0.405 4.575 4.170 -0.000 0.000 0.298 212 I C 1.386 177.474 176.117 -0.050 0.000 0.989 212 I CA -0.494 60.806 61.300 0.000 0.000 1.173 212 I CB 1.724 39.740 38.000 0.026 0.000 1.338 212 I HN 0.421 nan 8.210 nan 0.000 0.456 213 Q N 3.003 122.713 119.800 -0.151 0.000 2.049 213 Q HA -0.034 4.305 4.340 -0.000 0.000 0.198 213 Q C -0.570 175.285 176.000 -0.242 0.000 0.971 213 Q CA 1.830 57.482 55.803 -0.251 0.000 0.833 213 Q CB 0.055 28.526 28.738 -0.446 0.000 0.896 213 Q HN 0.949 nan 8.270 nan 0.000 0.434 214 H N -3.745 115.260 119.070 -0.108 0.000 2.987 214 H HA 0.408 4.963 4.556 -0.000 0.000 0.316 214 H C -1.871 173.424 175.328 -0.055 0.000 1.380 214 H CA -1.493 54.501 56.048 -0.090 0.000 1.160 214 H CB 0.644 30.311 29.762 -0.157 0.000 1.865 214 H HN 0.092 nan 8.280 nan 0.000 0.521 215 C N 1.680 121.098 119.300 0.196 0.000 2.369 215 C HA 0.532 4.992 4.460 -0.000 0.000 0.322 215 C C -0.386 174.649 174.990 0.075 0.000 1.258 215 C CA -0.226 58.876 59.018 0.140 0.000 1.487 215 C CB -0.058 27.784 27.740 0.170 0.000 2.165 215 C HN 0.851 nan 8.230 nan 0.000 0.483 216 E N 2.552 122.767 120.200 0.025 0.000 2.259 216 E HA 0.251 4.601 4.350 -0.000 0.000 0.281 216 E C -0.215 176.352 176.600 -0.055 0.000 1.027 216 E CA 0.124 56.504 56.400 -0.033 0.000 0.838 216 E CB 0.763 30.430 29.700 -0.055 0.000 1.066 216 E HN 0.745 nan 8.360 nan 0.000 0.401 217 E N 2.911 123.095 120.200 -0.028 0.000 2.359 217 E HA -0.193 4.157 4.350 -0.000 0.000 0.157 217 E C -1.936 174.621 176.600 -0.072 0.000 1.718 217 E CA -0.008 56.375 56.400 -0.028 0.000 0.620 217 E CB -0.089 29.584 29.700 -0.046 0.000 1.057 217 E HN 0.330 nan 8.360 nan 0.000 0.322 218 P HA -0.062 nan 4.420 nan 0.000 0.220 218 P C 0.560 177.904 177.300 0.074 0.000 1.152 218 P CA 1.408 64.529 63.100 0.035 0.000 0.812 218 P CB 0.148 32.040 31.700 0.320 0.000 0.792 219 V N -4.265 115.703 119.914 0.091 0.000 3.155 219 V HA 0.610 4.730 4.120 -0.000 0.000 0.313 219 V C 0.260 176.392 176.094 0.064 0.000 1.162 219 V CA -1.418 60.943 62.300 0.100 0.000 1.048 219 V CB 1.020 32.922 31.823 0.131 0.000 1.092 219 V HN -0.015 nan 8.190 nan 0.000 0.447 220 S N 0.950 116.689 115.700 0.066 0.000 2.571 220 S HA -0.010 4.460 4.470 -0.000 0.000 0.298 220 S C 1.477 176.129 174.600 0.087 0.000 1.280 220 S CA 0.697 58.935 58.200 0.063 0.000 1.052 220 S CB 0.200 63.438 63.200 0.063 0.000 0.799 220 S HN 1.101 nan 8.310 nan 0.000 0.501 221 R N 3.665 124.215 120.500 0.083 0.000 2.237 221 R HA -0.049 4.291 4.340 -0.000 0.000 0.219 221 R C 0.977 177.386 176.300 0.180 0.000 1.080 221 R CA 1.252 57.419 56.100 0.110 0.000 0.995 221 R CB -0.540 29.799 30.300 0.065 0.000 0.875 221 R HN 0.537 nan 8.270 nan 0.000 0.462 222 N N 1.042 119.828 118.700 0.142 0.000 2.457 222 N HA 0.009 4.749 4.740 -0.000 0.000 0.180 222 N C 1.013 176.595 175.510 0.120 0.000 1.050 222 N CA 0.751 53.892 53.050 0.151 0.000 0.906 222 N CB 0.188 38.730 38.487 0.091 0.000 0.968 222 N HN 0.300 nan 8.380 nan 0.000 0.445 223 L N 1.453 122.736 121.223 0.099 0.000 2.848 223 L HA 0.141 4.481 4.340 -0.000 0.000 0.240 223 L C 1.148 178.031 176.870 0.022 0.000 1.232 223 L CA -0.312 54.542 54.840 0.024 0.000 1.031 223 L CB -0.443 41.640 42.059 0.040 0.000 1.338 223 L HN 0.153 nan 8.230 nan 0.000 0.509 224 Y N -1.179 119.147 120.300 0.043 0.000 2.403 224 Y HA -0.206 4.344 4.550 0.000 0.000 0.291 224 Y C 2.427 178.357 175.900 0.050 0.000 1.143 224 Y CA 1.198 59.327 58.100 0.048 0.000 1.257 224 Y CB -1.227 37.261 38.460 0.047 0.000 0.984 224 Y HN 0.279 nan 8.280 nan 0.000 0.550 225 T N -2.020 112.189 114.554 -0.576 0.000 2.962 225 T HA 0.050 4.400 4.350 -0.000 0.000 0.270 225 T C 1.794 176.418 174.700 -0.127 0.000 1.088 225 T CA 0.768 62.631 62.100 -0.395 0.000 1.127 225 T CB -0.574 68.022 68.868 -0.455 0.000 0.883 225 T HN 0.494 nan 8.240 nan 0.000 0.493 226 A N 0.477 123.252 122.820 -0.074 0.000 2.238 226 A HA 0.479 4.799 4.320 -0.000 0.000 0.208 226 A C 2.144 179.747 177.584 0.032 0.000 1.177 226 A CA -0.059 51.971 52.037 -0.011 0.000 0.804 226 A CB -0.704 18.297 19.000 0.001 0.000 0.823 226 A HN 0.525 nan 8.150 nan 0.000 0.482 227 L N -0.257 121.000 121.223 0.057 0.000 2.027 227 L HA -0.093 4.247 4.340 -0.000 0.000 0.206 227 L C -0.491 176.422 176.870 0.071 0.000 1.074 227 L CA 1.387 56.280 54.840 0.088 0.000 0.745 227 L CB -1.267 40.873 42.059 0.134 0.000 0.898 227 L HN 0.212 nan 8.230 nan 0.000 0.433 228 P HA -0.236 nan 4.420 nan 0.000 0.215 228 P C 1.404 178.727 177.300 0.038 0.000 1.157 228 P CA 1.439 64.570 63.100 0.052 0.000 0.874 228 P CB -0.029 31.699 31.700 0.046 0.000 0.790 229 K N -0.173 120.245 120.400 0.030 0.000 2.074 229 K HA -0.163 4.157 4.320 -0.000 0.000 0.209 229 K C 1.988 178.605 176.600 0.028 0.000 1.048 229 K CA 1.504 57.805 56.287 0.023 0.000 0.926 229 K CB -0.566 31.943 32.500 0.016 0.000 0.713 229 K HN 0.086 nan 8.250 nan 0.000 0.444 230 I N 0.263 120.857 120.570 0.040 0.000 2.353 230 I HA -0.223 3.947 4.170 -0.000 0.000 0.248 230 I C 2.696 178.841 176.117 0.046 0.000 1.119 230 I CA 0.782 62.110 61.300 0.046 0.000 1.417 230 I CB -0.268 37.774 38.000 0.071 0.000 1.078 230 I HN 0.221 nan 8.210 nan 0.000 0.421 231 R N 1.057 121.586 120.500 0.049 0.000 2.105 231 R HA -0.214 4.126 4.340 -0.000 0.000 0.239 231 R C 2.144 178.463 176.300 0.032 0.000 1.135 231 R CA 1.684 57.810 56.100 0.044 0.000 0.967 231 R CB -0.050 30.277 30.300 0.044 0.000 0.861 231 R HN 0.452 nan 8.270 nan 0.000 0.442 232 Q N -1.091 118.725 119.800 0.027 0.000 2.269 232 Q HA 0.053 4.393 4.340 -0.000 0.000 0.201 232 Q C 1.697 177.706 176.000 0.015 0.000 0.946 232 Q CA 1.015 56.829 55.803 0.019 0.000 0.877 232 Q CB 0.358 29.107 28.738 0.017 0.000 0.963 232 Q HN 0.370 nan 8.270 nan 0.000 0.472 233 A N -0.546 122.282 122.820 0.015 0.000 2.178 233 A HA 0.075 4.395 4.320 -0.000 0.000 0.211 233 A C 0.503 178.091 177.584 0.007 0.000 1.157 233 A CA 0.073 52.114 52.037 0.008 0.000 0.780 233 A CB 0.263 19.266 19.000 0.004 0.000 0.828 233 A HN 0.312 nan 8.150 nan 0.000 0.476 234 C N -1.625 117.685 119.300 0.015 0.000 2.498 234 C HA 0.595 5.055 4.460 -0.000 0.000 0.316 234 C C 1.465 176.468 174.990 0.023 0.000 1.209 234 C CA -0.732 58.297 59.018 0.018 0.000 1.518 234 C CB 1.613 29.370 27.740 0.028 0.000 2.147 234 C HN 0.627 nan 8.230 nan 0.000 0.483 235 R N 1.349 121.861 120.500 0.019 0.000 2.075 235 R HA 0.242 4.582 4.340 -0.000 0.000 0.226 235 R C 0.503 176.821 176.300 0.030 0.000 1.114 235 R CA 0.849 56.961 56.100 0.020 0.000 0.972 235 R CB -0.309 29.998 30.300 0.013 0.000 0.869 235 R HN 0.777 nan 8.270 nan 0.000 0.437 236 I N 3.295 123.888 120.570 0.038 0.000 2.741 236 I HA -0.016 4.154 4.170 -0.000 0.000 0.288 236 I C -1.908 174.246 176.117 0.063 0.000 1.192 236 I CA -1.396 59.936 61.300 0.053 0.000 1.426 236 I CB 0.399 38.439 38.000 0.067 0.000 1.367 236 I HN 0.076 nan 8.210 nan 0.000 0.563 237 P HA 0.231 nan 4.420 nan 0.000 0.275 237 P C -0.691 176.657 177.300 0.080 0.000 1.228 237 P CA -0.269 62.872 63.100 0.068 0.000 0.786 237 P CB 0.610 32.355 31.700 0.074 0.000 0.927 238 I N -0.783 119.820 120.570 0.055 0.000 2.441 238 I HA 0.649 4.819 4.170 -0.000 0.000 0.295 238 I C -0.522 175.597 176.117 0.005 0.000 0.994 238 I CA -1.237 60.095 61.300 0.053 0.000 1.144 238 I CB 1.932 39.978 38.000 0.078 0.000 1.314 238 I HN 0.209 nan 8.210 nan 0.000 0.445 239 M N 5.820 125.402 119.600 -0.030 0.000 2.181 239 M HA 0.683 5.163 4.480 -0.000 0.000 0.323 239 M C -0.594 175.710 176.300 0.007 0.000 1.004 239 M CA -0.494 54.761 55.300 -0.075 0.000 0.941 239 M CB 1.545 33.976 32.600 -0.283 0.000 1.579 239 M HN 0.914 nan 8.290 nan 0.000 0.427 240 A N 3.844 126.724 122.820 0.100 0.000 2.404 240 A HA 0.240 4.560 4.320 -0.000 0.000 0.273 240 A C -0.149 177.461 177.584 0.043 0.000 1.144 240 A CA -0.222 51.879 52.037 0.106 0.000 0.806 240 A CB 0.181 19.296 19.000 0.192 0.000 1.080 240 A HN 0.977 nan 8.150 nan 0.000 0.509 241 D N 1.339 121.733 120.400 -0.009 0.000 2.949 241 D HA 0.015 4.655 4.640 -0.000 0.000 0.247 241 D C 1.370 177.641 176.300 -0.049 0.000 1.552 241 D CA 0.493 54.465 54.000 -0.046 0.000 1.231 241 D CB -0.089 40.668 40.800 -0.071 0.000 0.990 241 D HN 0.500 nan 8.370 nan 0.000 0.270 242 E N 0.235 120.414 120.200 -0.036 0.000 2.171 242 E HA -0.077 4.273 4.350 -0.000 0.000 0.197 242 E C 1.996 178.577 176.600 -0.032 0.000 0.997 242 E CA 1.073 57.459 56.400 -0.024 0.000 0.810 242 E CB -0.124 29.572 29.700 -0.007 0.000 0.738 242 E HN 0.040 nan 8.360 nan 0.000 0.467 243 S N -0.847 114.837 115.700 -0.028 0.000 2.522 243 S HA -0.023 4.447 4.470 -0.000 0.000 0.227 243 S C 0.606 175.130 174.600 -0.126 0.000 0.986 243 S CA 0.259 58.430 58.200 -0.048 0.000 0.929 243 S CB 0.059 63.271 63.200 0.020 0.000 0.769 243 S HN 0.349 nan 8.310 nan 0.000 0.529 244 C N 0.979 120.193 119.300 -0.143 0.000 2.409 244 C HA 0.558 5.018 4.460 -0.000 0.000 0.297 244 C C 1.294 176.164 174.990 -0.200 0.000 1.083 244 C CA -0.935 57.925 59.018 -0.263 0.000 1.515 244 C CB -1.500 25.957 27.740 -0.472 0.000 1.869 244 C HN 0.580 nan 8.230 nan 0.000 0.413 245 C N 3.357 122.570 119.300 -0.145 0.000 2.598 245 C HA 0.267 4.727 4.460 -0.000 0.000 0.291 245 C C 1.191 176.137 174.990 -0.073 0.000 1.437 245 C CA 0.442 59.414 59.018 -0.076 0.000 1.864 245 C CB -0.884 26.834 27.740 -0.036 0.000 2.068 245 C HN 0.962 nan 8.230 nan 0.000 0.618 246 N N 0.375 119.040 118.700 -0.059 0.000 2.813 246 N HA 0.256 4.996 4.740 -0.000 0.000 0.320 246 N C 0.655 176.111 175.510 -0.090 0.000 1.315 246 N CA 0.287 53.316 53.050 -0.034 0.000 0.871 246 N CB 0.112 38.638 38.487 0.065 0.000 1.241 246 N HN 0.197 nan 8.380 nan 0.000 0.602 247 S N -1.080 114.545 115.700 -0.125 0.000 2.383 247 S HA -0.088 4.382 4.470 -0.000 0.000 0.227 247 S C 1.495 175.955 174.600 -0.234 0.000 1.026 247 S CA 0.562 58.627 58.200 -0.225 0.000 0.981 247 S CB -0.975 62.040 63.200 -0.308 0.000 0.818 247 S HN 0.450 nan 8.310 nan 0.000 0.472 248 F N 2.923 122.843 119.950 -0.049 0.000 2.095 248 F HA -0.059 4.468 4.527 -0.000 0.000 0.298 248 F C 2.474 178.229 175.800 -0.075 0.000 1.104 248 F CA 1.428 59.403 58.000 -0.041 0.000 1.232 248 F CB -0.811 38.175 39.000 -0.024 0.000 0.987 248 F HN 0.158 nan 8.300 nan 0.000 0.475 249 D N 0.298 120.734 120.400 0.060 0.000 2.123 249 D HA -0.191 4.449 4.640 -0.000 0.000 0.196 249 D C 2.361 178.580 176.300 -0.136 0.000 0.992 249 D CA 1.567 55.511 54.000 -0.094 0.000 0.833 249 D CB -0.724 39.985 40.800 -0.151 0.000 0.954 249 D HN 0.265 nan 8.370 nan 0.000 0.455 250 A N 0.965 123.671 122.820 -0.190 0.000 1.858 250 A HA -0.240 4.080 4.320 -0.000 0.000 0.216 250 A C 2.159 179.776 177.584 0.056 0.000 1.190 250 A CA 1.996 53.907 52.037 -0.210 0.000 0.617 250 A CB -0.751 18.090 19.000 -0.265 0.000 0.827 250 A HN 0.292 nan 8.150 nan 0.000 0.443 251 E N -0.565 119.650 120.200 0.025 0.000 2.070 251 E HA -0.265 4.085 4.350 -0.000 0.000 0.197 251 E C 2.298 178.952 176.600 0.090 0.000 1.004 251 E CA 1.468 57.904 56.400 0.061 0.000 0.805 251 E CB -0.141 29.575 29.700 0.028 0.000 0.744 251 E HN 0.565 nan 8.360 nan 0.000 0.451 252 R N -0.024 120.523 120.500 0.079 0.000 2.081 252 R HA -0.106 4.234 4.340 -0.000 0.000 0.235 252 R C 2.550 178.926 176.300 0.127 0.000 1.131 252 R CA 1.300 57.457 56.100 0.096 0.000 0.960 252 R CB -0.172 30.159 30.300 0.052 0.000 0.856 252 R HN 0.253 nan 8.270 nan 0.000 0.436 253 L N 0.194 121.486 121.223 0.116 0.000 2.083 253 L HA -0.187 4.153 4.340 -0.000 0.000 0.209 253 L C 2.324 179.309 176.870 0.191 0.000 1.083 253 L CA 1.176 56.127 54.840 0.184 0.000 0.752 253 L CB -0.309 41.886 42.059 0.227 0.000 0.899 253 L HN 0.259 nan 8.230 nan 0.000 0.433 254 I N -0.599 120.088 120.570 0.195 0.000 2.179 254 I HA -0.329 3.841 4.170 -0.000 0.000 0.242 254 I C 2.652 178.828 176.117 0.098 0.000 1.088 254 I CA 1.230 62.608 61.300 0.131 0.000 1.357 254 I CB -0.241 37.834 38.000 0.126 0.000 1.051 254 I HN 0.312 nan 8.210 nan 0.000 0.409 255 Q N 1.056 120.918 119.800 0.102 0.000 2.197 255 Q HA -0.204 4.136 4.340 -0.000 0.000 0.207 255 Q C 1.802 177.853 176.000 0.086 0.000 0.984 255 Q CA 1.745 57.601 55.803 0.088 0.000 0.869 255 Q CB -0.091 28.703 28.738 0.093 0.000 0.906 255 Q HN 0.774 nan 8.270 nan 0.000 0.426 256 I N -3.401 117.232 120.570 0.106 0.000 3.927 256 I HA 0.223 4.393 4.170 -0.000 0.000 0.332 256 I C -0.644 175.523 176.117 0.085 0.000 1.485 256 I CA -0.377 60.980 61.300 0.095 0.000 1.131 256 I CB 0.134 38.203 38.000 0.115 0.000 1.092 256 I HN 0.045 nan 8.210 nan 0.000 0.410 257 Q N 1.277 121.125 119.800 0.080 0.000 2.443 257 Q HA -0.245 4.095 4.340 -0.000 0.000 0.337 257 Q C 1.266 177.309 176.000 0.072 0.000 1.401 257 Q CA 0.436 56.276 55.803 0.062 0.000 0.943 257 Q CB -0.941 27.823 28.738 0.044 0.000 1.177 257 Q HN 0.823 nan 8.270 nan 0.000 0.394 258 A N -0.800 122.082 122.820 0.104 0.000 2.016 258 A HA 0.147 4.467 4.320 -0.000 0.000 0.217 258 A C 0.929 178.573 177.584 0.100 0.000 1.162 258 A CA 1.254 53.365 52.037 0.123 0.000 0.662 258 A CB 0.260 19.374 19.000 0.190 0.000 0.812 258 A HN 0.954 nan 8.150 nan 0.000 0.450 259 C N -3.922 115.423 119.300 0.075 0.000 3.288 259 C HA 0.628 5.088 4.460 -0.000 0.000 0.318 259 C C 0.211 175.184 174.990 -0.028 0.000 1.356 259 C CA -0.499 58.545 59.018 0.045 0.000 1.359 259 C CB 0.840 28.632 27.740 0.087 0.000 1.688 259 C HN 0.335 nan 8.230 nan 0.000 0.467 260 D N 0.905 121.283 120.400 -0.037 0.000 2.271 260 D HA 0.101 4.741 4.640 -0.000 0.000 0.206 260 D C 0.790 177.008 176.300 -0.137 0.000 0.967 260 D CA 1.502 55.465 54.000 -0.062 0.000 0.867 260 D CB 0.468 41.260 40.800 -0.013 0.000 0.960 260 D HN 0.879 nan 8.370 nan 0.000 0.509 261 S N -0.583 115.019 115.700 -0.165 0.000 2.596 261 S HA 0.554 5.024 4.470 -0.000 0.000 0.270 261 S C -1.036 173.490 174.600 -0.124 0.000 1.155 261 S CA -0.955 57.114 58.200 -0.219 0.000 0.827 261 S CB 1.616 64.741 63.200 -0.125 0.000 1.130 261 S HN -0.161 nan 8.310 nan 0.000 0.467 262 F N 1.652 121.564 119.950 -0.062 0.000 2.470 262 F HA 0.603 5.130 4.527 -0.000 0.000 0.329 262 F C 0.566 176.313 175.800 -0.089 0.000 1.072 262 F CA -1.543 56.418 58.000 -0.066 0.000 0.989 262 F CB 1.266 40.241 39.000 -0.041 0.000 1.193 262 F HN 0.684 nan 8.300 nan 0.000 0.481 263 N N 2.673 121.445 118.700 0.121 0.000 2.511 263 N HA 0.247 4.987 4.740 -0.000 0.000 0.249 263 N C -1.606 173.910 175.510 0.010 0.000 0.971 263 N CA -0.407 52.655 53.050 0.019 0.000 0.938 263 N CB 0.853 39.311 38.487 -0.048 0.000 1.131 263 N HN 0.558 nan 8.380 nan 0.000 0.505 264 L N 3.624 124.870 121.223 0.038 0.000 2.276 264 L HA 0.476 4.816 4.340 -0.000 0.000 0.286 264 L C -0.559 176.334 176.870 0.038 0.000 1.061 264 L CA 0.093 54.950 54.840 0.027 0.000 0.807 264 L CB 0.330 42.423 42.059 0.057 0.000 1.177 264 L HN 0.362 nan 8.230 nan 0.000 0.429 265 K N 5.484 125.899 120.400 0.026 0.000 2.443 265 K HA 0.339 4.658 4.320 -0.000 0.000 0.252 265 K C 0.526 177.173 176.600 0.078 0.000 0.933 265 K CA -0.716 55.601 56.287 0.049 0.000 0.792 265 K CB 2.192 34.713 32.500 0.036 0.000 1.185 265 K HN 0.597 nan 8.250 nan 0.000 0.425 266 L N 0.852 122.112 121.223 0.062 0.000 2.083 266 L HA -0.221 4.119 4.340 -0.000 0.000 0.209 266 L C 2.186 179.113 176.870 0.094 0.000 1.083 266 L CA 1.577 56.450 54.840 0.055 0.000 0.752 266 L CB -0.538 41.533 42.059 0.019 0.000 0.899 266 L HN 0.726 nan 8.230 nan 0.000 0.433 267 S N -0.131 115.664 115.700 0.159 0.000 2.399 267 S HA -0.192 4.278 4.470 -0.000 0.000 0.231 267 S C 1.860 176.592 174.600 0.221 0.000 1.022 267 S CA 0.976 59.291 58.200 0.191 0.000 0.983 267 S CB -0.283 63.084 63.200 0.278 0.000 0.803 267 S HN 0.435 nan 8.310 nan 0.000 0.480 268 K N 1.665 122.205 120.400 0.235 0.000 2.116 268 K HA 0.045 4.365 4.320 -0.000 0.000 0.203 268 K C 2.166 178.810 176.600 0.074 0.000 1.052 268 K CA 1.321 57.698 56.287 0.151 0.000 0.952 268 K CB -0.222 32.342 32.500 0.107 0.000 0.729 268 K HN 0.590 nan 8.250 nan 0.000 0.446 269 S N 0.078 115.813 115.700 0.060 0.000 2.631 269 S HA 0.310 4.780 4.470 -0.000 0.000 0.217 269 S C 0.893 175.519 174.600 0.043 0.000 0.958 269 S CA 0.177 58.395 58.200 0.031 0.000 0.920 269 S CB 0.378 63.585 63.200 0.012 0.000 0.776 269 S HN 0.287 nan 8.310 nan 0.000 0.517 270 A N -0.339 122.515 122.820 0.057 0.000 2.860 270 A HA 0.265 4.585 4.320 -0.000 0.000 0.267 270 A C 1.155 178.787 177.584 0.080 0.000 1.421 270 A CA 0.666 52.738 52.037 0.058 0.000 0.831 270 A CB -1.865 17.158 19.000 0.037 0.000 1.041 270 A HN 2.282 nan 8.150 nan 0.000 0.623 271 G N -2.456 106.392 108.800 0.078 0.000 2.316 271 G HA2 0.243 4.203 3.960 -0.000 0.000 0.349 271 G HA3 0.243 4.203 3.960 -0.000 0.000 0.349 271 G C 0.383 175.318 174.900 0.057 0.000 1.274 271 G CA -0.200 44.956 45.100 0.094 0.000 1.018 271 G HN 0.852 nan 8.290 nan 0.000 0.486 272 I N 0.723 121.314 120.570 0.035 0.000 2.400 272 I HA -0.053 4.117 4.170 -0.000 0.000 0.248 272 I C 3.064 179.160 176.117 -0.035 0.000 1.109 272 I CA 1.874 63.105 61.300 -0.115 0.000 1.425 272 I CB -0.590 37.097 38.000 -0.522 0.000 1.094 272 I HN 0.684 nan 8.210 nan 0.000 0.425 273 T N 0.719 115.366 114.554 0.155 0.000 2.594 273 T HA -0.317 4.033 4.350 -0.000 0.000 0.266 273 T C 1.668 176.411 174.700 0.073 0.000 1.070 273 T CA 2.460 64.672 62.100 0.187 0.000 1.166 273 T CB -0.574 68.423 68.868 0.215 0.000 0.862 273 T HN 0.290 nan 8.240 nan 0.000 0.436 274 N N 0.640 119.371 118.700 0.052 0.000 2.409 274 N HA 0.145 4.885 4.740 -0.000 0.000 0.179 274 N C 1.847 177.349 175.510 -0.012 0.000 1.032 274 N CA 0.815 53.870 53.050 0.009 0.000 0.898 274 N CB -0.319 38.174 38.487 0.011 0.000 0.971 274 N HN 0.390 nan 8.380 nan 0.000 0.441 275 A N 0.508 123.326 122.820 -0.003 0.000 1.933 275 A HA -0.092 4.228 4.320 -0.000 0.000 0.218 275 A C 2.099 179.677 177.584 -0.010 0.000 1.175 275 A CA 0.928 52.959 52.037 -0.009 0.000 0.628 275 A CB -0.722 18.276 19.000 -0.004 0.000 0.814 275 A HN 0.343 nan 8.150 nan 0.000 0.444 276 L N -0.365 120.850 121.223 -0.014 0.000 2.012 276 L HA -0.235 4.105 4.340 -0.000 0.000 0.210 276 L C 2.411 179.273 176.870 -0.013 0.000 1.073 276 L CA 1.382 56.215 54.840 -0.011 0.000 0.748 276 L CB -0.761 41.293 42.059 -0.009 0.000 0.891 276 L HN 0.390 nan 8.230 nan 0.000 0.431 277 N N 0.482 119.167 118.700 -0.025 0.000 2.069 277 N HA -0.177 4.563 4.740 -0.000 0.000 0.191 277 N C 1.899 177.385 175.510 -0.040 0.000 1.031 277 N CA 1.471 54.493 53.050 -0.046 0.000 0.852 277 N CB -0.279 38.158 38.487 -0.084 0.000 1.018 277 N HN 0.322 nan 8.380 nan 0.000 0.423 278 I N 0.994 121.539 120.570 -0.041 0.000 2.163 278 I HA -0.265 3.905 4.170 -0.000 0.000 0.243 278 I C 2.077 178.228 176.117 0.056 0.000 1.085 278 I CA 0.962 62.252 61.300 -0.018 0.000 1.347 278 I CB -0.277 37.686 38.000 -0.062 0.000 1.044 278 I HN 0.060 nan 8.210 nan 0.000 0.408 279 I N 0.502 121.095 120.570 0.038 0.000 2.163 279 I HA -0.336 3.833 4.170 -0.000 0.000 0.243 279 I C 2.787 178.918 176.117 0.023 0.000 1.085 279 I CA 1.469 62.796 61.300 0.045 0.000 1.347 279 I CB -0.363 37.654 38.000 0.028 0.000 1.044 279 I HN 0.195 nan 8.210 nan 0.000 0.408 280 R N 1.457 121.959 120.500 0.003 0.000 2.083 280 R HA -0.177 4.163 4.340 -0.000 0.000 0.237 280 R C 2.158 178.448 176.300 -0.017 0.000 1.137 280 R CA 1.732 57.823 56.100 -0.015 0.000 0.951 280 R CB -0.599 29.689 30.300 -0.021 0.000 0.851 280 R HN 0.292 nan 8.270 nan 0.000 0.434 281 L N -0.001 121.226 121.223 0.007 0.000 2.017 281 L HA -0.111 4.229 4.340 -0.000 0.000 0.208 281 L C 2.673 179.561 176.870 0.029 0.000 1.073 281 L CA 1.390 56.246 54.840 0.026 0.000 0.745 281 L CB -0.749 41.348 42.059 0.064 0.000 0.894 281 L HN 0.406 nan 8.230 nan 0.000 0.432 282 A N -0.177 122.686 122.820 0.071 0.000 1.940 282 A HA -0.232 4.088 4.320 -0.000 0.000 0.219 282 A C 2.159 179.689 177.584 -0.090 0.000 1.176 282 A CA 1.730 53.763 52.037 -0.008 0.000 0.631 282 A CB -0.428 18.601 19.000 0.049 0.000 0.814 282 A HN 0.456 nan 8.150 nan 0.000 0.446 283 E N -0.451 119.699 120.200 -0.083 0.000 2.017 283 E HA -0.242 4.108 4.350 -0.000 0.000 0.193 283 E C 2.223 178.654 176.600 -0.282 0.000 0.997 283 E CA 1.512 57.824 56.400 -0.146 0.000 0.804 283 E CB -0.228 29.415 29.700 -0.095 0.000 0.757 283 E HN 0.726 nan 8.360 nan 0.000 0.448 284 Q N -0.559 119.121 119.800 -0.201 0.000 2.368 284 Q HA -0.094 4.246 4.340 -0.000 0.000 0.210 284 Q C 1.168 177.011 176.000 -0.261 0.000 0.982 284 Q CA 1.067 56.737 55.803 -0.220 0.000 0.884 284 Q CB 0.138 28.819 28.738 -0.096 0.000 0.933 284 Q HN 0.162 nan 8.270 nan 0.000 0.460 285 A N -0.559 122.132 122.820 -0.215 0.000 2.535 285 A HA 0.091 4.411 4.320 -0.000 0.000 0.273 285 A C -0.643 176.916 177.584 -0.041 0.000 1.267 285 A CA -0.461 51.520 52.037 -0.093 0.000 0.940 285 A CB -0.034 18.936 19.000 -0.051 0.000 1.101 285 A HN 0.390 nan 8.150 nan 0.000 0.521 286 H N -1.027 118.014 119.070 -0.048 0.000 2.527 286 H HA -0.169 4.387 4.556 -0.000 0.000 0.321 286 H C -0.173 175.108 175.328 -0.078 0.000 1.092 286 H CA 1.277 57.294 56.048 -0.052 0.000 1.118 286 H CB -1.355 28.385 29.762 -0.037 0.000 1.536 286 H HN 0.574 nan 8.280 nan 0.000 0.407 287 M N 2.121 121.681 119.600 -0.067 0.000 2.167 287 M HA 0.262 4.742 4.480 -0.000 0.000 0.333 287 M C -2.094 174.134 176.300 -0.121 0.000 1.030 287 M CA -1.580 53.636 55.300 -0.141 0.000 0.963 287 M CB 2.061 34.462 32.600 -0.332 0.000 1.589 287 M HN -0.113 nan 8.290 nan 0.000 0.431 288 P HA 0.102 nan 4.420 nan 0.000 0.268 288 P C -1.082 176.198 177.300 -0.033 0.000 1.205 288 P CA -0.178 62.893 63.100 -0.048 0.000 0.771 288 P CB 0.711 32.439 31.700 0.047 0.000 0.858 289 V N 3.770 123.661 119.914 -0.038 0.000 2.555 289 V HA 0.323 4.443 4.120 -0.000 0.000 0.302 289 V C 0.285 176.378 176.094 -0.002 0.000 1.038 289 V CA -0.543 61.766 62.300 0.015 0.000 0.887 289 V CB 1.621 33.466 31.823 0.037 0.000 0.991 289 V HN 0.550 nan 8.190 nan 0.000 0.434 290 Q N 3.098 122.923 119.800 0.041 0.000 2.307 290 Q HA 0.599 4.938 4.340 -0.000 0.000 0.262 290 Q C -1.460 174.534 176.000 -0.011 0.000 0.961 290 Q CA -0.467 55.330 55.803 -0.009 0.000 0.882 290 Q CB 1.975 30.717 28.738 0.007 0.000 1.264 290 Q HN 0.592 nan 8.270 nan 0.000 0.446 291 V N 3.931 123.830 119.914 -0.026 0.000 2.465 291 V HA 0.666 4.786 4.120 -0.000 0.000 0.279 291 V C 0.620 176.877 176.094 0.272 0.000 1.045 291 V CA 0.205 62.608 62.300 0.172 0.000 0.938 291 V CB 0.998 33.039 31.823 0.362 0.000 0.986 291 V HN 0.950 nan 8.190 nan 0.000 0.467 292 G N 2.435 111.407 108.800 0.286 0.000 3.183 292 G HA2 0.915 4.875 3.960 -0.000 0.000 0.247 292 G HA3 0.915 4.875 3.960 -0.000 0.000 0.247 292 G C -0.271 174.771 174.900 0.236 0.000 1.211 292 G CA -0.121 45.170 45.100 0.320 0.000 0.835 292 G HN 1.188 nan 8.290 nan 0.000 0.604 293 G N -2.228 106.587 108.800 0.025 0.000 2.335 293 G HA2 0.489 4.449 3.960 -0.000 0.000 0.291 293 G HA3 0.489 4.449 3.960 -0.000 0.000 0.291 293 G C -1.018 173.631 174.900 -0.417 0.000 1.261 293 G CA -0.364 44.603 45.100 -0.221 0.000 0.871 293 G HN 0.452 nan 8.290 nan 0.000 0.491 294 F N -1.433 118.541 119.950 0.039 0.000 2.186 294 F HA 0.597 5.123 4.527 -0.000 0.000 0.195 294 F C 1.389 177.323 175.800 0.223 0.000 1.284 294 F CA -0.331 57.713 58.000 0.073 0.000 1.259 294 F CB -0.054 39.019 39.000 0.121 0.000 1.795 294 F HN 0.194 nan 8.300 nan 0.000 0.270 295 L N 0.801 122.344 121.223 0.533 0.000 2.872 295 L HA 0.295 4.635 4.340 -0.000 0.000 0.245 295 L C -0.528 176.633 176.870 0.486 0.000 1.211 295 L CA -0.083 55.013 54.840 0.428 0.000 1.013 295 L CB -1.278 40.969 42.059 0.313 0.000 1.326 295 L HN 0.150 nan 8.230 nan 0.000 0.525 296 E N -0.285 120.142 120.200 0.379 0.000 2.467 296 E HA 0.102 4.452 4.350 -0.000 0.000 0.264 296 E C 0.962 177.811 176.600 0.415 0.000 1.020 296 E CA 0.326 56.889 56.400 0.271 0.000 0.945 296 E CB 0.405 30.045 29.700 -0.100 0.000 0.942 296 E HN 0.350 nan 8.360 nan 0.000 0.449 297 S N 2.441 118.335 115.700 0.324 0.000 2.625 297 S HA 0.121 4.591 4.470 -0.000 0.000 0.258 297 S C 0.999 175.619 174.600 0.033 0.000 1.256 297 S CA -0.411 57.804 58.200 0.025 0.000 0.983 297 S CB 0.659 63.958 63.200 0.165 0.000 1.032 297 S HN 0.545 nan 8.310 nan 0.000 0.572 298 R N -0.557 119.874 120.500 -0.115 0.000 2.241 298 R HA -0.001 4.339 4.340 -0.000 0.000 0.224 298 R C 2.080 178.359 176.300 -0.035 0.000 1.101 298 R CA 0.959 57.046 56.100 -0.021 0.000 0.995 298 R CB -0.753 29.516 30.300 -0.053 0.000 0.870 298 R HN 0.673 nan 8.270 nan 0.000 0.463 299 L N -0.356 120.809 121.223 -0.097 0.000 2.044 299 L HA -0.004 4.336 4.340 -0.000 0.000 0.205 299 L C 2.219 179.057 176.870 -0.052 0.000 1.075 299 L CA 1.681 56.432 54.840 -0.148 0.000 0.747 299 L CB -0.525 41.344 42.059 -0.317 0.000 0.903 299 L HN 0.153 nan 8.230 nan 0.000 0.435 300 G N -0.679 108.112 108.800 -0.016 0.000 2.421 300 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.216 300 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.216 300 G C 1.303 176.078 174.900 -0.209 0.000 1.171 300 G CA 0.810 45.854 45.100 -0.093 0.000 0.775 300 G HN 0.379 nan 8.290 nan 0.000 0.543 301 F N 1.327 121.188 119.950 -0.149 0.000 2.365 301 F HA 0.022 4.549 4.527 -0.000 0.000 0.300 301 F C 2.974 178.543 175.800 -0.386 0.000 1.090 301 F CA 1.380 59.173 58.000 -0.345 0.000 1.408 301 F CB -0.343 38.448 39.000 -0.349 0.000 1.060 301 F HN 0.032 nan 8.300 nan 0.000 0.534 302 T N -0.493 114.025 114.554 -0.061 0.000 2.867 302 T HA -0.142 4.208 4.350 -0.000 0.000 0.268 302 T C 2.301 177.038 174.700 0.061 0.000 1.057 302 T CA 1.149 63.222 62.100 -0.045 0.000 1.136 302 T CB -0.417 68.449 68.868 -0.004 0.000 0.874 302 T HN 0.295 nan 8.240 nan 0.000 0.466 303 A N 1.449 124.286 122.820 0.028 0.000 1.873 303 A HA 0.194 4.513 4.320 -0.000 0.000 0.215 303 A C 2.649 180.248 177.584 0.024 0.000 1.186 303 A CA 1.739 53.813 52.037 0.061 0.000 0.616 303 A CB -1.127 17.872 19.000 -0.000 0.000 0.823 303 A HN 0.486 nan 8.150 nan 0.000 0.442 304 A N 0.024 122.780 122.820 -0.107 0.000 1.883 304 A HA 0.078 4.398 4.320 -0.000 0.000 0.217 304 A C 2.521 180.111 177.584 0.010 0.000 1.186 304 A CA 2.393 54.373 52.037 -0.095 0.000 0.624 304 A CB -1.111 17.711 19.000 -0.296 0.000 0.822 304 A HN 1.124 nan 8.150 nan 0.000 0.444 305 A N -1.467 121.264 122.820 -0.148 0.000 1.933 305 A HA -0.191 4.129 4.320 -0.000 0.000 0.218 305 A C 2.057 179.647 177.584 0.010 0.000 1.175 305 A CA 1.580 53.618 52.037 0.002 0.000 0.628 305 A CB -0.915 17.998 19.000 -0.144 0.000 0.814 305 A HN 0.687 nan 8.150 nan 0.000 0.444 306 H N -0.745 118.351 119.070 0.042 0.000 2.321 306 H HA -0.095 4.461 4.556 -0.000 0.000 0.300 306 H C 2.326 177.722 175.328 0.113 0.000 1.087 306 H CA 1.887 58.001 56.048 0.110 0.000 1.319 306 H CB -0.381 29.456 29.762 0.124 0.000 1.379 306 H HN 0.290 nan 8.280 nan 0.000 0.501 307 V N 1.214 121.253 119.914 0.208 0.000 2.407 307 V HA -0.240 3.880 4.120 -0.000 0.000 0.248 307 V C 2.802 178.988 176.094 0.153 0.000 1.055 307 V CA 1.384 63.765 62.300 0.135 0.000 1.049 307 V CB -0.987 30.883 31.823 0.078 0.000 0.662 307 V HN 0.463 nan 8.190 nan 0.000 0.455 308 A N -0.357 122.588 122.820 0.208 0.000 2.032 308 A HA -0.159 4.161 4.320 -0.000 0.000 0.221 308 A C 2.018 179.711 177.584 0.181 0.000 1.165 308 A CA 1.593 53.791 52.037 0.267 0.000 0.645 308 A CB -0.512 18.758 19.000 0.450 0.000 0.807 308 A HN 0.558 nan 8.150 nan 0.000 0.453 309 L N -0.663 120.625 121.223 0.107 0.000 2.612 309 L HA 0.045 4.385 4.340 -0.000 0.000 0.230 309 L C 1.760 178.682 176.870 0.086 0.000 1.140 309 L CA -0.151 54.717 54.840 0.046 0.000 0.896 309 L CB 0.097 42.111 42.059 -0.076 0.000 1.065 309 L HN 0.204 nan 8.230 nan 0.000 0.447 310 V N -1.557 118.417 119.914 0.100 0.000 3.129 310 V HA 0.003 4.122 4.120 -0.000 0.000 0.259 310 V C 0.924 177.050 176.094 0.054 0.000 1.116 310 V CA 0.773 63.123 62.300 0.083 0.000 1.127 310 V CB 0.515 32.379 31.823 0.070 0.000 0.742 310 V HN 0.445 nan 8.190 nan 0.000 0.474 311 S N -1.578 114.151 115.700 0.048 0.000 2.537 311 S HA 0.385 4.855 4.470 -0.000 0.000 0.270 311 S C 0.065 174.676 174.600 0.019 0.000 1.142 311 S CA -0.681 57.535 58.200 0.026 0.000 0.870 311 S CB 1.921 65.131 63.200 0.016 0.000 1.112 311 S HN 0.087 nan 8.310 nan 0.000 0.466 312 K N 1.547 121.951 120.400 0.005 0.000 2.432 312 K HA 0.094 4.414 4.320 -0.000 0.000 0.196 312 K C 1.763 178.346 176.600 -0.029 0.000 1.038 312 K CA 1.189 57.473 56.287 -0.005 0.000 0.986 312 K CB -0.234 32.264 32.500 -0.004 0.000 0.782 312 K HN 0.626 nan 8.250 nan 0.000 0.485 313 T N 0.005 114.541 114.554 -0.031 0.000 2.995 313 T HA 0.089 4.439 4.350 -0.000 0.000 0.269 313 T C 0.459 175.108 174.700 -0.085 0.000 1.091 313 T CA 0.270 62.338 62.100 -0.052 0.000 1.128 313 T CB -0.060 68.782 68.868 -0.044 0.000 0.891 313 T HN 0.052 nan 8.240 nan 0.000 0.492 314 I N 1.718 122.249 120.570 -0.064 0.000 2.496 314 I HA 0.151 4.321 4.170 -0.000 0.000 0.285 314 I C 1.160 177.149 176.117 -0.212 0.000 1.080 314 I CA -0.418 60.816 61.300 -0.110 0.000 1.404 314 I CB 0.918 38.914 38.000 -0.007 0.000 1.403 314 I HN 0.409 nan 8.210 nan 0.000 0.539 315 C N 3.081 122.089 119.300 -0.487 0.000 4.183 315 C HA 0.337 4.797 4.460 -0.000 0.000 0.332 315 C C -0.364 174.043 174.990 -0.971 0.000 2.007 315 C CA -0.628 58.020 59.018 -0.616 0.000 1.657 315 C CB -1.228 26.171 27.740 -0.568 0.000 3.022 315 C HN 0.575 nan 8.230 nan 0.000 0.579 316 Y N 0.319 120.131 120.300 -0.814 0.000 2.524 316 Y HA 0.739 5.289 4.550 -0.000 0.000 0.344 316 Y C -0.624 174.614 175.900 -1.103 0.000 1.012 316 Y CA -1.152 56.536 58.100 -0.686 0.000 1.068 316 Y CB 1.076 39.409 38.460 -0.212 0.000 1.249 316 Y HN 0.195 nan 8.280 nan 0.000 0.468 317 Y N 0.250 120.508 120.300 -0.071 0.000 2.396 317 Y HA 0.368 4.918 4.550 -0.000 0.000 0.332 317 Y C -1.017 174.645 175.900 -0.397 0.000 1.034 317 Y CA -1.399 56.414 58.100 -0.477 0.000 1.057 317 Y CB 1.936 39.947 38.460 -0.748 0.000 1.220 317 Y HN 0.487 nan 8.280 nan 0.000 0.440 318 D N 2.803 123.047 120.400 -0.259 0.000 2.458 318 D HA 0.356 4.996 4.640 -0.000 0.000 0.258 318 D C -1.285 175.138 176.300 0.204 0.000 1.134 318 D CA -0.244 53.734 54.000 -0.037 0.000 0.915 318 D CB 0.111 40.929 40.800 0.030 0.000 1.028 318 D HN 0.299 nan 8.370 nan 0.000 0.508 319 F N 1.889 121.801 119.950 -0.064 0.000 2.879 319 F HA 0.198 4.725 4.527 -0.000 0.000 0.354 319 F C 1.074 176.551 175.800 -0.537 0.000 1.291 319 F CA -0.908 56.838 58.000 -0.423 0.000 1.238 319 F CB 0.355 39.248 39.000 -0.178 0.000 1.005 319 F HN 0.294 nan 8.300 nan 0.000 0.508 320 D N -1.850 118.363 120.400 -0.312 0.000 2.324 320 D HA -0.093 4.547 4.640 -0.000 0.000 0.212 320 D C 1.684 177.705 176.300 -0.464 0.000 0.984 320 D CA 1.117 54.905 54.000 -0.353 0.000 0.885 320 D CB -0.805 39.648 40.800 -0.578 0.000 0.996 320 D HN 0.258 nan 8.370 nan 0.000 0.505 321 T N -0.455 113.835 114.554 -0.439 0.000 2.737 321 T HA -0.107 4.243 4.350 -0.000 0.000 0.269 321 T C -0.760 173.842 174.700 -0.163 0.000 1.040 321 T CA 1.094 63.039 62.100 -0.258 0.000 1.142 321 T CB -1.626 67.182 68.868 -0.099 0.000 0.861 321 T HN 0.100 nan 8.240 nan 0.000 0.456 322 P HA 0.022 nan 4.420 nan 0.000 0.217 322 P C 1.417 178.423 177.300 -0.489 0.000 1.148 322 P CA 0.808 63.502 63.100 -0.677 0.000 0.828 322 P CB -0.371 31.012 31.700 -0.529 0.000 0.783 323 L N -2.272 118.737 121.223 -0.356 0.000 2.549 323 L HA -0.016 4.324 4.340 -0.000 0.000 0.229 323 L C 1.991 178.884 176.870 0.039 0.000 1.158 323 L CA 0.935 55.666 54.840 -0.181 0.000 0.842 323 L CB -0.752 41.264 42.059 -0.072 0.000 0.952 323 L HN 0.057 nan 8.230 nan 0.000 0.452 324 M N -1.564 118.097 119.600 0.103 0.000 2.428 324 M HA 0.134 4.614 4.480 -0.000 0.000 0.239 324 M C -0.152 176.315 176.300 0.278 0.000 1.121 324 M CA -0.057 55.357 55.300 0.189 0.000 1.019 324 M CB 0.348 33.030 32.600 0.137 0.000 1.485 324 M HN -0.080 nan 8.290 nan 0.000 0.484 325 F N 1.527 121.459 119.950 -0.029 0.000 2.518 325 F HA 0.033 4.560 4.527 -0.000 0.000 0.359 325 F C 1.621 177.412 175.800 -0.014 0.000 1.118 325 F CA -0.118 57.872 58.000 -0.018 0.000 1.287 325 F CB 0.242 39.230 39.000 -0.020 0.000 1.132 325 F HN 0.082 nan 8.300 nan 0.000 0.587 326 E N 1.113 121.379 120.200 0.110 0.000 2.150 326 E HA 0.081 4.431 4.350 -0.000 0.000 0.193 326 E C -0.073 176.582 176.600 0.091 0.000 0.985 326 E CA 0.892 57.334 56.400 0.070 0.000 0.814 326 E CB 0.207 29.920 29.700 0.022 0.000 0.752 326 E HN 0.532 nan 8.360 nan 0.000 0.466 327 A N 1.019 123.921 122.820 0.137 0.000 2.459 327 A HA 0.243 4.563 4.320 -0.000 0.000 0.296 327 A C -1.649 176.019 177.584 0.140 0.000 1.039 327 A CA -0.788 51.312 52.037 0.106 0.000 0.698 327 A CB 1.514 20.561 19.000 0.078 0.000 1.261 327 A HN -0.036 nan 8.150 nan 0.000 0.405 328 D N 3.567 123.994 120.400 0.045 0.000 2.347 328 D HA 0.457 5.097 4.640 -0.000 0.000 0.235 328 D C -1.496 174.748 176.300 -0.092 0.000 1.149 328 D CA -1.543 52.442 54.000 -0.025 0.000 0.850 328 D CB 1.317 42.068 40.800 -0.081 0.000 1.061 328 D HN 0.251 nan 8.370 nan 0.000 0.487 329 P HA 0.104 nan 4.420 nan 0.000 0.262 329 P C -0.182 176.989 177.300 -0.214 0.000 1.304 329 P CA -0.178 62.689 63.100 -0.388 0.000 0.859 329 P CB 0.497 31.560 31.700 -1.062 0.000 1.310 330 V N 1.303 121.105 119.914 -0.186 0.000 2.567 330 V HA 0.308 4.428 4.120 -0.000 0.000 0.289 330 V C 0.659 176.620 176.094 -0.221 0.000 1.049 330 V CA -0.661 61.470 62.300 -0.282 0.000 0.969 330 V CB 1.709 33.352 31.823 -0.301 0.000 0.995 330 V HN 0.008 nan 8.190 nan 0.000 0.471 331 R N 2.698 123.037 120.500 -0.268 0.000 2.295 331 R HA 0.610 4.950 4.340 -0.000 0.000 0.324 331 R C 0.612 176.799 176.300 -0.189 0.000 0.968 331 R CA 0.779 56.770 56.100 -0.181 0.000 0.837 331 R CB 0.980 31.192 30.300 -0.148 0.000 1.133 331 R HN 1.078 nan 8.270 nan 0.000 0.450 332 G N 2.685 111.411 108.800 -0.123 0.000 2.509 332 G HA2 0.028 3.988 3.960 -0.000 0.000 0.259 332 G HA3 0.028 3.988 3.960 -0.000 0.000 0.259 332 G C 0.355 175.195 174.900 -0.100 0.000 1.169 332 G CA -0.359 44.682 45.100 -0.098 0.000 0.953 332 G HN 1.500 nan 8.290 nan 0.000 0.563 333 G N -0.922 107.825 108.800 -0.087 0.000 2.804 333 G HA2 0.242 4.202 3.960 -0.000 0.000 0.230 333 G HA3 0.242 4.202 3.960 -0.000 0.000 0.230 333 G C 0.566 175.426 174.900 -0.066 0.000 1.386 333 G CA 0.737 45.791 45.100 -0.076 0.000 0.875 333 G HN 2.435 nan 8.290 nan 0.000 0.557 334 I N -1.798 118.722 120.570 -0.084 0.000 2.813 334 I HA 0.522 4.692 4.170 -0.000 0.000 0.287 334 I C 0.896 176.964 176.117 -0.083 0.000 1.196 334 I CA -0.450 60.772 61.300 -0.130 0.000 1.421 334 I CB 0.881 38.756 38.000 -0.209 0.000 1.365 334 I HN 1.162 nan 8.210 nan 0.000 0.591 335 V N 6.412 126.263 119.914 -0.105 0.000 2.555 335 V HA 0.456 4.576 4.120 -0.000 0.000 0.302 335 V C -0.973 175.081 176.094 -0.065 0.000 1.038 335 V CA -0.588 61.705 62.300 -0.011 0.000 0.887 335 V CB 1.432 33.250 31.823 -0.008 0.000 0.991 335 V HN 0.656 nan 8.190 nan 0.000 0.434 336 Y N 5.219 125.498 120.300 -0.035 0.000 2.404 336 Y HA 0.473 5.023 4.550 -0.000 0.000 0.344 336 Y C 0.915 176.790 175.900 -0.043 0.000 0.995 336 Y CA -0.071 58.019 58.100 -0.018 0.000 1.201 336 Y CB 1.016 39.489 38.460 0.021 0.000 1.151 336 Y HN 0.697 nan 8.280 nan 0.000 0.517 337 Q N 2.017 121.835 119.800 0.031 0.000 2.364 337 Q HA 0.303 4.642 4.340 -0.000 0.000 0.204 337 Q C -0.549 175.418 176.000 -0.055 0.000 1.002 337 Q CA -1.249 54.544 55.803 -0.017 0.000 1.012 337 Q CB 0.874 29.583 28.738 -0.048 0.000 1.188 337 Q HN 0.585 nan 8.270 nan 0.000 0.522 338 Q N 0.182 119.931 119.800 -0.085 0.000 2.394 338 Q HA 0.223 4.563 4.340 -0.000 0.000 0.248 338 Q C -0.536 175.373 176.000 -0.152 0.000 0.992 338 Q CA -0.186 55.534 55.803 -0.139 0.000 0.888 338 Q CB 0.628 29.300 28.738 -0.110 0.000 1.257 338 Q HN 0.554 nan 8.270 nan 0.000 0.462 339 R N -0.080 120.286 120.500 -0.224 0.000 3.954 339 R HA -0.208 4.132 4.340 -0.000 0.000 0.422 339 R C 0.746 176.963 176.300 -0.137 0.000 1.091 339 R CA 0.430 56.426 56.100 -0.172 0.000 1.168 339 R CB -2.394 27.857 30.300 -0.083 0.000 1.752 339 R HN 1.248 nan 8.270 nan 0.000 0.547 340 G N 0.430 109.101 108.800 -0.216 0.000 2.160 340 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.251 340 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.251 340 G C 0.268 175.204 174.900 0.060 0.000 1.008 340 G CA 0.406 45.544 45.100 0.063 0.000 0.724 340 G HN 0.404 nan 8.290 nan 0.000 0.514 341 I N 1.179 121.727 120.570 -0.035 0.000 2.529 341 I HA 0.273 4.442 4.170 -0.000 0.000 0.284 341 I C 0.718 176.752 176.117 -0.139 0.000 1.082 341 I CA -0.390 60.859 61.300 -0.085 0.000 1.406 341 I CB 0.683 38.631 38.000 -0.086 0.000 1.405 341 I HN -0.060 nan 8.210 nan 0.000 0.548 342 I N 5.790 126.236 120.570 -0.206 0.000 2.404 342 I HA 0.355 4.525 4.170 -0.000 0.000 0.293 342 I C 0.018 175.996 176.117 -0.233 0.000 0.992 342 I CA -0.443 60.690 61.300 -0.279 0.000 1.149 342 I CB 1.494 39.316 38.000 -0.296 0.000 1.315 342 I HN 0.608 nan 8.210 nan 0.000 0.446 343 E N 4.329 124.402 120.200 -0.211 0.000 2.166 343 E HA 0.468 4.818 4.350 -0.000 0.000 0.275 343 E C -1.143 175.343 176.600 -0.190 0.000 0.941 343 E CA -0.663 55.631 56.400 -0.177 0.000 0.784 343 E CB 2.773 32.399 29.700 -0.124 0.000 1.115 343 E HN 0.269 nan 8.360 nan 0.000 0.399 344 V N 5.215 125.000 119.914 -0.215 0.000 2.439 344 V HA 0.231 4.351 4.120 -0.000 0.000 0.282 344 V C -2.124 173.895 176.094 -0.125 0.000 1.039 344 V CA -1.936 60.212 62.300 -0.253 0.000 0.913 344 V CB 1.117 32.693 31.823 -0.412 0.000 0.983 344 V HN 0.628 nan 8.190 nan 0.000 0.460 345 P HA 0.055 nan 4.420 nan 0.000 0.266 345 P C 0.271 177.679 177.300 0.179 0.000 1.193 345 P CA 0.274 63.406 63.100 0.054 0.000 0.770 345 P CB 0.820 32.578 31.700 0.096 0.000 0.836 346 E N 0.045 120.333 120.200 0.147 0.000 2.490 346 E HA 0.017 4.367 4.350 -0.000 0.000 0.209 346 E C 0.281 176.943 176.600 0.103 0.000 0.971 346 E CA 0.024 56.532 56.400 0.181 0.000 0.988 346 E CB 0.132 29.911 29.700 0.132 0.000 1.029 346 E HN 0.579 nan 8.360 nan 0.000 0.496 347 T N -1.263 113.337 114.554 0.077 0.000 2.748 347 T HA 0.469 4.819 4.350 -0.000 0.000 0.304 347 T C 0.667 175.383 174.700 0.026 0.000 1.041 347 T CA -0.368 61.755 62.100 0.039 0.000 1.033 347 T CB 1.279 70.163 68.868 0.026 0.000 0.995 347 T HN 0.115 nan 8.240 nan 0.000 0.536 348 A N 0.992 123.813 122.820 0.001 0.000 2.483 348 A HA 0.597 4.917 4.320 -0.000 0.000 0.238 348 A C 1.350 178.917 177.584 -0.027 0.000 1.070 348 A CA 0.281 52.305 52.037 -0.021 0.000 0.770 348 A CB -1.257 17.733 19.000 -0.017 0.000 1.008 348 A HN 2.379 nan 8.150 nan 0.000 0.497 349 G N -0.407 108.351 108.800 -0.071 0.000 2.642 349 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.231 349 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.231 349 G C 0.793 175.621 174.900 -0.121 0.000 1.338 349 G CA 0.029 45.075 45.100 -0.090 0.000 0.883 349 G HN 1.406 nan 8.290 nan 0.000 0.570 350 L N 1.056 122.225 121.223 -0.091 0.000 2.081 350 L HA 0.087 4.427 4.340 -0.000 0.000 0.212 350 L C 2.498 179.397 176.870 0.047 0.000 1.080 350 L CA 2.629 57.415 54.840 -0.090 0.000 0.754 350 L CB -0.859 41.196 42.059 -0.007 0.000 0.893 350 L HN 2.504 nan 8.230 nan 0.000 0.433 351 G N -0.755 108.066 108.800 0.035 0.000 2.137 351 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.237 351 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.237 351 G C 0.052 174.948 174.900 -0.006 0.000 1.002 351 G CA 0.341 45.475 45.100 0.055 0.000 0.702 351 G HN 0.871 nan 8.290 nan 0.000 0.515 352 A N -1.755 121.022 122.820 -0.072 0.000 2.606 352 A HA 1.111 5.431 4.320 -0.000 0.000 0.293 352 A C 0.294 177.650 177.584 -0.380 0.000 1.082 352 A CA 0.209 52.127 52.037 -0.200 0.000 0.685 352 A CB 1.349 20.228 19.000 -0.202 0.000 1.284 352 A HN 2.028 nan 8.150 nan 0.000 0.408 353 G N -1.081 107.366 108.800 -0.589 0.000 2.634 353 G HA2 0.577 4.537 3.960 -0.000 0.000 0.309 353 G HA3 0.577 4.537 3.960 -0.000 0.000 0.309 353 G C -2.004 172.327 174.900 -0.949 0.000 1.299 353 G CA -0.456 44.001 45.100 -1.071 0.000 0.798 353 G HN 0.621 nan 8.290 nan 0.000 0.490 354 Y N 0.164 120.140 120.300 -0.540 0.000 2.387 354 Y HA 0.591 5.141 4.550 -0.000 0.000 0.336 354 Y C 0.782 176.625 175.900 -0.096 0.000 1.067 354 Y CA -0.571 57.398 58.100 -0.219 0.000 1.114 354 Y CB 1.939 40.359 38.460 -0.067 0.000 1.208 354 Y HN 0.513 nan 8.280 nan 0.000 0.458 355 Q N 2.700 122.549 119.800 0.081 0.000 2.394 355 Q HA -0.047 4.293 4.340 -0.000 0.000 0.303 355 Q C -0.449 175.634 176.000 0.138 0.000 1.117 355 Q CA 0.125 55.969 55.803 0.069 0.000 0.966 355 Q CB 0.404 29.168 28.738 0.044 0.000 1.275 355 Q HN 0.582 nan 8.270 nan 0.000 0.429 356 K N 1.815 122.272 120.400 0.095 0.000 2.451 356 K HA 0.031 4.351 4.320 -0.000 0.000 0.280 356 K C -0.243 176.429 176.600 0.119 0.000 1.020 356 K CA 0.447 56.793 56.287 0.099 0.000 1.008 356 K CB 0.232 32.773 32.500 0.068 0.000 0.917 356 K HN 0.781 nan 8.250 nan 0.000 0.478 357 D N 0.262 120.730 120.400 0.113 0.000 2.955 357 D HA -0.361 4.279 4.640 -0.000 0.000 0.226 357 D C 0.139 176.503 176.300 0.108 0.000 1.178 357 D CA 1.699 55.754 54.000 0.092 0.000 0.808 357 D CB -1.892 38.949 40.800 0.068 0.000 1.099 357 D HN 0.819 nan 8.370 nan 0.000 0.421 358 Y N 0.464 120.784 120.300 0.034 0.000 2.184 358 Y HA 0.126 4.676 4.550 -0.000 0.000 0.290 358 Y C 1.973 177.867 175.900 -0.009 0.000 1.129 358 Y CA 1.528 59.641 58.100 0.022 0.000 1.144 358 Y CB -0.327 38.158 38.460 0.041 0.000 0.995 358 Y HN 0.196 nan 8.280 nan 0.000 0.513 359 L N 0.297 121.435 121.223 -0.142 0.000 2.131 359 L HA -0.214 4.126 4.340 -0.000 0.000 0.210 359 L C 2.637 179.470 176.870 -0.061 0.000 1.092 359 L CA 1.665 56.335 54.840 -0.284 0.000 0.759 359 L CB -0.863 41.028 42.059 -0.279 0.000 0.903 359 L HN 0.412 nan 8.230 nan 0.000 0.435 360 S N -0.592 115.108 115.700 -0.000 0.000 2.474 360 S HA -0.064 4.406 4.470 -0.000 0.000 0.235 360 S C 1.843 176.436 174.600 -0.011 0.000 0.997 360 S CA 0.748 58.974 58.200 0.043 0.000 0.949 360 S CB -0.481 62.748 63.200 0.048 0.000 0.766 360 S HN 0.434 nan 8.310 nan 0.000 0.517 361 G N 0.527 109.273 108.800 -0.089 0.000 2.880 361 G HA2 0.343 4.303 3.960 -0.000 0.000 0.209 361 G HA3 0.343 4.303 3.960 -0.000 0.000 0.209 361 G C 0.197 175.018 174.900 -0.132 0.000 1.157 361 G CA -0.156 44.882 45.100 -0.103 0.000 0.779 361 G HN 0.352 nan 8.290 nan 0.000 0.539 362 L N 0.446 121.581 121.223 -0.146 0.000 2.379 362 L HA 0.337 4.676 4.340 -0.000 0.000 0.269 362 L C 0.508 177.352 176.870 -0.044 0.000 1.084 362 L CA -1.265 53.505 54.840 -0.117 0.000 0.802 362 L CB 1.523 43.515 42.059 -0.111 0.000 1.175 362 L HN 0.182 nan 8.230 nan 0.000 0.448 363 E N 3.565 123.711 120.200 -0.090 0.000 2.351 363 E HA 0.154 4.504 4.350 -0.000 0.000 0.266 363 E C -0.678 175.876 176.600 -0.076 0.000 1.031 363 E CA -0.084 56.247 56.400 -0.115 0.000 0.911 363 E CB 0.434 30.003 29.700 -0.220 0.000 0.986 363 E HN 0.552 nan 8.360 nan 0.000 0.446 364 K N 4.551 124.926 120.400 -0.041 0.000 2.482 364 K HA 0.561 4.881 4.320 -0.000 0.000 0.257 364 K C -1.359 175.255 176.600 0.023 0.000 0.969 364 K CA -0.920 55.318 56.287 -0.082 0.000 0.842 364 K CB 1.642 33.893 32.500 -0.416 0.000 1.359 364 K HN 0.557 nan 8.250 nan 0.000 0.441 365 I N 0.361 120.907 120.570 -0.040 0.000 3.042 365 I HA 0.488 4.658 4.170 -0.000 0.000 0.310 365 I C -1.721 174.284 176.117 -0.187 0.000 1.117 365 I CA -0.852 60.390 61.300 -0.097 0.000 1.003 365 I CB 2.290 40.201 38.000 -0.147 0.000 1.228 365 I HN 0.890 nan 8.210 nan 0.000 0.443 366 C N 7.625 126.843 119.300 -0.135 0.000 2.442 366 C HA 0.560 5.020 4.460 -0.000 0.000 0.335 366 C C -0.918 174.022 174.990 -0.082 0.000 1.134 366 C CA -0.661 58.289 59.018 -0.113 0.000 1.344 366 C CB 0.131 27.813 27.740 -0.097 0.000 1.956 366 C HN 0.478 nan 8.230 nan 0.000 0.438 367 I N 6.512 127.044 120.570 -0.064 0.000 2.297 367 I HA 0.380 4.550 4.170 -0.000 0.000 0.291 367 I C 0.512 176.614 176.117 -0.024 0.000 1.033 367 I CA 0.512 61.788 61.300 -0.040 0.000 1.253 367 I CB -0.449 37.537 38.000 -0.023 0.000 1.396 367 I HN 0.916 nan 8.210 nan 0.000 0.476 368 N N 0.000 118.682 118.700 -0.029 0.000 1.763 368 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 368 N CA 0.000 53.033 53.050 -0.028 0.000 0.885 368 N CB 0.000 38.477 38.487 -0.017 0.000 1.341 368 N HN 0.000 nan 8.380 nan 0.000 0.667