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_I 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 55.212 55.300 -0.147 0.000 0.988 1 M CB 0.000 32.481 32.600 -0.199 0.000 1.302 2 I N 3.595 124.129 120.570 -0.059 0.000 2.529 2 I HA 0.359 4.530 4.170 0.001 0.000 0.284 2 I C 0.385 176.492 176.117 -0.018 0.000 1.082 2 I CA -0.575 60.703 61.300 -0.037 0.000 1.406 2 I CB 0.846 38.832 38.000 -0.023 0.000 1.405 2 I HN 0.762 nan 8.210 nan 0.000 0.548 3 I N 5.805 126.369 120.570 -0.010 0.000 2.452 3 I HA 0.026 4.197 4.170 0.001 0.000 0.287 3 I C 1.358 177.489 176.117 0.024 0.000 1.079 3 I CA 0.117 61.426 61.300 0.015 0.000 1.387 3 I CB 0.860 38.873 38.000 0.021 0.000 1.404 3 I HN 0.736 nan 8.210 nan 0.000 0.522 4 T N 1.665 116.245 114.554 0.043 0.000 3.018 4 T HA 0.133 4.483 4.350 0.001 0.000 0.246 4 T C 0.308 175.021 174.700 0.023 0.000 1.026 4 T CA -0.141 61.975 62.100 0.027 0.000 1.081 4 T CB 0.328 69.209 68.868 0.022 0.000 0.970 4 T HN 0.697 nan 8.240 nan 0.000 0.475 5 Q N -0.004 119.830 119.800 0.057 0.000 2.426 5 Q HA 0.669 5.010 4.340 0.001 0.000 0.278 5 Q C -1.929 174.149 176.000 0.131 0.000 1.007 5 Q CA -1.228 54.603 55.803 0.045 0.000 0.850 5 Q CB 2.372 31.082 28.738 -0.047 0.000 1.427 5 Q HN 0.219 nan 8.270 nan 0.000 0.391 6 V N 0.241 120.213 119.914 0.097 0.000 2.656 6 V HA 0.666 4.787 4.120 0.001 0.000 0.307 6 V C -1.433 174.687 176.094 0.044 0.000 1.051 6 V CA -0.194 62.170 62.300 0.107 0.000 0.893 6 V CB 2.041 33.950 31.823 0.143 0.000 0.999 6 V HN 0.950 nan 8.190 nan 0.000 0.426 7 E N 4.698 124.919 120.200 0.036 0.000 2.195 7 E HA 0.685 5.036 4.350 0.001 0.000 0.271 7 E C -1.439 175.076 176.600 -0.142 0.000 0.923 7 E CA -0.677 55.670 56.400 -0.088 0.000 0.790 7 E CB 2.394 32.066 29.700 -0.047 0.000 1.155 7 E HN 0.709 nan 8.360 nan 0.000 0.402 8 L N 2.863 123.912 121.223 -0.289 0.000 2.365 8 L HA 0.489 4.829 4.340 0.001 0.000 0.273 8 L C -1.296 175.505 176.870 -0.115 0.000 1.000 8 L CA -0.666 54.082 54.840 -0.154 0.000 0.819 8 L CB 0.969 42.853 42.059 -0.292 0.000 1.284 8 L HN 0.519 nan 8.230 nan 0.000 0.418 9 Y N 1.160 121.576 120.300 0.193 0.000 2.409 9 Y HA 0.424 4.975 4.550 0.001 0.000 0.343 9 Y C -0.206 175.759 175.900 0.109 0.000 0.973 9 Y CA -1.015 57.173 58.100 0.147 0.000 1.064 9 Y CB 1.807 40.248 38.460 -0.032 0.000 1.207 9 Y HN 0.335 nan 8.280 nan 0.000 0.452 10 K N 1.772 122.186 120.400 0.023 0.000 2.316 10 K HA 0.279 4.600 4.320 0.001 0.000 0.289 10 K C -0.178 176.388 176.600 -0.057 0.000 1.070 10 K CA -0.260 55.950 56.287 -0.130 0.000 0.928 10 K CB 0.954 33.204 32.500 -0.417 0.000 1.039 10 K HN 0.529 nan 8.250 nan 0.000 0.480 11 S N 5.233 120.931 115.700 -0.003 0.000 2.269 11 S HA 0.317 4.787 4.470 0.001 0.000 0.194 11 S C -2.587 172.038 174.600 0.042 0.000 1.547 11 S CA -1.597 56.625 58.200 0.036 0.000 1.186 11 S CB 0.372 63.629 63.200 0.095 0.000 1.069 11 S HN 0.305 nan 8.310 nan 0.000 0.473 12 P HA 0.319 nan 4.420 nan 0.000 0.295 12 P C -0.626 176.694 177.300 0.033 0.000 1.354 12 P CA -0.484 62.605 63.100 -0.018 0.000 0.814 12 P CB 1.394 33.034 31.700 -0.099 0.000 0.935 13 V N 3.861 123.760 119.914 -0.026 0.000 2.540 13 V HA 0.465 4.585 4.120 0.001 0.000 0.302 13 V C -0.199 175.800 176.094 -0.158 0.000 1.035 13 V CA -1.105 61.141 62.300 -0.091 0.000 0.873 13 V CB 1.754 33.446 31.823 -0.218 0.000 0.992 13 V HN 0.398 nan 8.190 nan 0.000 0.428 14 K N 5.333 125.678 120.400 -0.092 0.000 2.270 14 K HA 0.500 4.821 4.320 0.001 0.000 0.276 14 K C -0.723 175.711 176.600 -0.276 0.000 1.023 14 K CA -0.543 55.556 56.287 -0.315 0.000 0.955 14 K CB 0.817 33.146 32.500 -0.284 0.000 0.975 14 K HN 0.819 nan 8.250 nan 0.000 0.471 15 L N 4.645 125.699 121.223 -0.281 0.000 2.375 15 L HA 0.183 4.523 4.340 0.001 0.000 0.271 15 L C 1.379 178.212 176.870 -0.063 0.000 1.107 15 L CA -0.461 54.306 54.840 -0.122 0.000 0.806 15 L CB 1.138 43.162 42.059 -0.059 0.000 1.146 15 L HN 0.752 nan 8.230 nan 0.000 0.447 16 K N 0.820 121.225 120.400 0.010 0.000 1.991 16 K HA -0.089 4.232 4.320 0.001 0.000 0.212 16 K C 0.125 176.738 176.600 0.022 0.000 1.049 16 K CA 1.234 57.534 56.287 0.022 0.000 0.932 16 K CB 0.063 32.596 32.500 0.055 0.000 0.717 16 K HN 0.491 nan 8.250 nan 0.000 0.441 17 E N 0.691 120.923 120.200 0.053 0.000 2.195 17 E HA 0.263 4.613 4.350 0.001 0.000 0.271 17 E C -2.496 174.149 176.600 0.074 0.000 0.923 17 E CA -2.604 53.831 56.400 0.059 0.000 0.790 17 E CB 1.252 31.002 29.700 0.083 0.000 1.155 17 E HN 0.035 nan 8.360 nan 0.000 0.402 18 P HA 0.037 nan 4.420 nan 0.000 0.266 18 P C -0.481 176.916 177.300 0.161 0.000 1.195 18 P CA -0.033 63.116 63.100 0.082 0.000 0.768 18 P CB 0.271 31.997 31.700 0.044 0.000 0.838 19 F N 3.571 123.541 119.950 0.033 0.000 2.410 19 F HA 0.357 4.885 4.527 0.001 0.000 0.349 19 F C 0.226 176.070 175.800 0.073 0.000 1.117 19 F CA -0.356 57.684 58.000 0.066 0.000 1.104 19 F CB 1.013 40.079 39.000 0.111 0.000 1.122 19 F HN 0.124 nan 8.300 nan 0.000 0.483 20 K N 8.530 128.657 120.400 -0.455 0.000 2.463 20 K HA 0.535 4.856 4.320 0.001 0.000 0.255 20 K C -0.882 175.463 176.600 -0.425 0.000 0.942 20 K CA -0.626 55.478 56.287 -0.305 0.000 0.814 20 K CB 1.984 34.392 32.500 -0.152 0.000 1.122 20 K HN 0.669 nan 8.250 nan 0.000 0.425 21 I N -1.814 118.606 120.570 -0.251 0.000 3.170 21 I HA 0.372 4.543 4.170 0.001 0.000 0.312 21 I C 1.363 177.431 176.117 -0.081 0.000 1.085 21 I CA -0.886 60.310 61.300 -0.173 0.000 0.999 21 I CB 1.985 39.941 38.000 -0.074 0.000 1.233 21 I HN 0.535 nan 8.210 nan 0.000 0.467 22 S N 1.414 117.064 115.700 -0.084 0.000 2.440 22 S HA -0.056 4.414 4.470 0.001 0.000 0.238 22 S C 1.452 176.038 174.600 -0.024 0.000 1.010 22 S CA 0.876 59.034 58.200 -0.069 0.000 0.972 22 S CB -0.621 62.507 63.200 -0.121 0.000 0.774 22 S HN 0.706 nan 8.310 nan 0.000 0.501 23 L N 0.673 121.904 121.223 0.012 0.000 2.446 23 L HA 0.382 4.723 4.340 0.001 0.000 0.219 23 L C 1.381 178.284 176.870 0.054 0.000 1.116 23 L CA 0.405 55.274 54.840 0.049 0.000 0.844 23 L CB -0.205 41.916 42.059 0.102 0.000 0.970 23 L HN 0.650 nan 8.230 nan 0.000 0.457 24 G N -0.442 108.386 108.800 0.046 0.000 2.341 24 G HA2 0.251 4.212 3.960 0.001 0.000 0.293 24 G HA3 0.251 4.212 3.960 0.001 0.000 0.293 24 G C -1.670 173.247 174.900 0.028 0.000 1.298 24 G CA -0.811 44.309 45.100 0.034 0.000 0.868 24 G HN -0.139 nan 8.290 nan 0.000 0.540 25 I N 0.338 120.919 120.570 0.019 0.000 2.474 25 I HA 0.579 4.750 4.170 0.001 0.000 0.294 25 I C -0.484 175.654 176.117 0.034 0.000 1.005 25 I CA -0.823 60.493 61.300 0.026 0.000 1.113 25 I CB 1.993 40.002 38.000 0.015 0.000 1.289 25 I HN 0.264 nan 8.210 nan 0.000 0.436 26 L N 4.602 125.876 121.223 0.086 0.000 2.385 26 L HA 0.392 4.732 4.340 0.001 0.000 0.273 26 L C 0.851 177.770 176.870 0.083 0.000 0.990 26 L CA -0.321 54.558 54.840 0.065 0.000 0.821 26 L CB 2.273 44.358 42.059 0.044 0.000 1.279 26 L HN 0.710 nan 8.230 nan 0.000 0.412 27 T N -3.091 111.496 114.554 0.055 0.000 3.015 27 T HA 0.207 4.557 4.350 0.001 0.000 0.250 27 T C 0.625 175.180 174.700 -0.242 0.000 1.057 27 T CA 0.293 62.367 62.100 -0.043 0.000 1.066 27 T CB 0.033 68.891 68.868 -0.017 0.000 0.959 27 T HN 0.442 nan 8.240 nan 0.000 0.488 28 H N 0.265 119.301 119.070 -0.056 0.000 2.821 28 H HA 0.648 5.205 4.556 0.001 0.000 0.373 28 H C -0.961 174.292 175.328 -0.125 0.000 1.165 28 H CA -1.034 54.950 56.048 -0.108 0.000 1.154 28 H CB 2.090 31.792 29.762 -0.101 0.000 1.765 28 H HN 0.262 nan 8.280 nan 0.000 0.549 29 A N 2.898 125.659 122.820 -0.098 0.000 2.527 29 A HA 0.099 4.420 4.320 0.001 0.000 0.313 29 A C 0.057 177.623 177.584 -0.029 0.000 1.410 29 A CA -0.646 51.344 52.037 -0.078 0.000 1.060 29 A CB -0.627 18.244 19.000 -0.215 0.000 1.137 29 A HN 0.563 nan 8.150 nan 0.000 0.542 30 N N 3.412 122.113 118.700 0.001 0.000 2.663 30 N HA 0.099 4.840 4.740 0.001 0.000 0.250 30 N C -0.768 174.752 175.510 0.017 0.000 1.129 30 N CA -0.024 53.017 53.050 -0.016 0.000 0.995 30 N CB 0.592 39.045 38.487 -0.056 0.000 1.324 30 N HN 0.565 nan 8.380 nan 0.000 0.512 31 N N 0.221 118.951 118.700 0.049 0.000 2.477 31 N HA 0.400 5.141 4.740 0.001 0.000 0.284 31 N C -0.324 175.233 175.510 0.078 0.000 1.182 31 N CA -0.457 52.644 53.050 0.086 0.000 0.949 31 N CB 1.615 40.194 38.487 0.153 0.000 1.204 31 N HN -0.015 nan 8.380 nan 0.000 0.526 32 V N 1.506 121.476 119.914 0.094 0.000 2.448 32 V HA 0.466 4.587 4.120 0.001 0.000 0.295 32 V C 0.080 176.246 176.094 0.121 0.000 1.025 32 V CA -0.666 61.711 62.300 0.128 0.000 0.859 32 V CB 1.204 33.116 31.823 0.148 0.000 0.988 32 V HN 0.466 nan 8.190 nan 0.000 0.431 33 I N 4.703 125.359 120.570 0.144 0.000 2.437 33 I HA 0.555 4.726 4.170 0.001 0.000 0.298 33 I C -0.628 175.576 176.117 0.144 0.000 0.984 33 I CA -0.773 60.600 61.300 0.123 0.000 1.214 33 I CB 2.003 39.976 38.000 -0.045 0.000 1.365 33 I HN 0.248 nan 8.210 nan 0.000 0.469 34 V N 6.327 126.266 119.914 0.042 0.000 2.531 34 V HA 0.485 4.606 4.120 0.001 0.000 0.301 34 V C -0.268 175.765 176.094 -0.103 0.000 1.034 34 V CA -0.720 61.491 62.300 -0.148 0.000 0.865 34 V CB 1.966 33.440 31.823 -0.583 0.000 0.995 34 V HN 0.650 nan 8.190 nan 0.000 0.424 35 R N 4.768 125.210 120.500 -0.097 0.000 2.409 35 R HA 0.623 4.964 4.340 0.001 0.000 0.313 35 R C -1.197 174.975 176.300 -0.212 0.000 0.953 35 R CA -0.562 55.386 56.100 -0.254 0.000 0.849 35 R CB 2.167 32.335 30.300 -0.221 0.000 1.171 35 R HN 0.609 nan 8.270 nan 0.000 0.458 36 I N 3.230 123.645 120.570 -0.257 0.000 2.353 36 I HA 0.251 4.422 4.170 0.001 0.000 0.293 36 I C -0.138 175.851 176.117 -0.214 0.000 0.992 36 I CA -0.715 60.508 61.300 -0.128 0.000 1.268 36 I CB 1.106 39.070 38.000 -0.059 0.000 1.387 36 I HN 0.410 nan 8.210 nan 0.000 0.478 37 H N 2.763 121.811 119.070 -0.037 0.000 2.457 37 H HA 0.404 4.960 4.556 0.001 0.000 0.335 37 H C 0.182 175.509 175.328 -0.001 0.000 1.115 37 H CA -0.375 55.663 56.048 -0.017 0.000 1.219 37 H CB 1.523 31.278 29.762 -0.011 0.000 1.471 37 H HN 0.611 nan 8.280 nan 0.000 0.491 38 T N -0.861 113.764 114.554 0.118 0.000 2.936 38 T HA 0.524 4.875 4.350 0.001 0.000 0.282 38 T C 1.436 176.188 174.700 0.085 0.000 1.003 38 T CA -0.404 61.739 62.100 0.072 0.000 1.005 38 T CB 1.583 70.464 68.868 0.021 0.000 1.097 38 T HN 0.601 nan 8.240 nan 0.000 0.532 39 A N 1.198 124.045 122.820 0.046 0.000 1.933 39 A HA -0.017 4.304 4.320 0.001 0.000 0.218 39 A C 2.439 180.060 177.584 0.061 0.000 1.175 39 A CA 1.871 53.933 52.037 0.041 0.000 0.628 39 A CB -1.429 17.582 19.000 0.018 0.000 0.814 39 A HN 1.195 nan 8.150 nan 0.000 0.444 40 S N -1.706 114.037 115.700 0.072 0.000 2.547 40 S HA 0.306 4.777 4.470 0.001 0.000 0.235 40 S C 1.454 176.173 174.600 0.198 0.000 0.980 40 S CA 1.106 59.379 58.200 0.121 0.000 0.941 40 S CB -0.509 62.750 63.200 0.099 0.000 0.763 40 S HN 1.942 nan 8.310 nan 0.000 0.532 41 G N 0.620 109.525 108.800 0.175 0.000 2.157 41 G HA2 -0.221 3.739 3.960 0.001 0.000 0.248 41 G HA3 -0.221 3.739 3.960 0.001 0.000 0.248 41 G C -0.033 174.954 174.900 0.146 0.000 0.979 41 G CA 0.057 45.249 45.100 0.154 0.000 0.650 41 G HN 0.689 nan 8.290 nan 0.000 0.529 42 H N -0.410 118.674 119.070 0.024 0.000 2.629 42 H HA 0.497 5.053 4.556 0.001 0.000 0.357 42 H C 0.305 175.591 175.328 -0.071 0.000 1.121 42 H CA 0.365 56.408 56.048 -0.009 0.000 1.406 42 H CB 1.114 30.869 29.762 -0.011 0.000 1.456 42 H HN 0.187 nan 8.280 nan 0.000 0.579 43 I N 1.533 122.083 120.570 -0.032 0.000 2.436 43 I HA 0.242 4.413 4.170 0.001 0.000 0.289 43 I C 0.484 176.494 176.117 -0.179 0.000 1.010 43 I CA -0.565 60.596 61.300 -0.233 0.000 1.098 43 I CB 2.048 39.842 38.000 -0.344 0.000 1.266 43 I HN 0.554 nan 8.210 nan 0.000 0.434 44 G N 5.269 113.927 108.800 -0.238 0.000 2.356 44 G HA2 0.585 4.546 3.960 0.001 0.000 0.322 44 G HA3 0.585 4.546 3.960 0.001 0.000 0.322 44 G C -1.484 173.269 174.900 -0.244 0.000 1.125 44 G CA -0.214 44.804 45.100 -0.137 0.000 0.885 44 G HN 0.394 nan 8.290 nan 0.000 0.467 45 Y N 0.363 120.648 120.300 -0.026 0.000 2.387 45 Y HA 0.655 5.205 4.550 0.001 0.000 0.336 45 Y C 0.832 176.737 175.900 0.009 0.000 1.067 45 Y CA -0.142 57.964 58.100 0.011 0.000 1.114 45 Y CB 2.733 41.219 38.460 0.043 0.000 1.208 45 Y HN 0.760 nan 8.280 nan 0.000 0.458 46 G N 1.550 110.449 108.800 0.166 0.000 2.696 46 G HA2 0.571 4.532 3.960 0.001 0.000 0.295 46 G HA3 0.571 4.532 3.960 0.001 0.000 0.295 46 G C -2.050 172.924 174.900 0.124 0.000 1.398 46 G CA -0.710 44.447 45.100 0.094 0.000 0.920 46 G HN 0.518 nan 8.290 nan 0.000 0.492 47 E N -1.143 119.123 120.200 0.110 0.000 2.393 47 E HA 0.658 5.009 4.350 0.001 0.000 0.273 47 E C -0.886 175.758 176.600 0.072 0.000 0.918 47 E CA -0.896 55.582 56.400 0.131 0.000 0.773 47 E CB 2.506 32.330 29.700 0.207 0.000 1.275 47 E HN 0.939 nan 8.360 nan 0.000 0.451 48 C N 0.506 119.847 119.300 0.069 0.000 3.086 48 C HA 0.788 5.248 4.460 0.001 0.000 0.311 48 C C -0.703 174.310 174.990 0.039 0.000 1.260 48 C CA -0.754 58.279 59.018 0.026 0.000 1.426 48 C CB 1.136 28.865 27.740 -0.018 0.000 1.826 48 C HN 0.499 nan 8.230 nan 0.000 0.474 49 S N 2.908 118.622 115.700 0.023 0.000 2.252 49 S HA 0.592 5.063 4.470 0.001 0.000 0.187 49 S C -2.744 171.863 174.600 0.011 0.000 1.587 49 S CA -0.664 57.595 58.200 0.098 0.000 1.215 49 S CB -0.039 63.316 63.200 0.258 0.000 1.085 49 S HN 0.748 nan 8.310 nan 0.000 0.466 50 P HA 0.143 nan 4.420 nan 0.000 0.264 50 P C -1.063 176.303 177.300 0.110 0.000 1.193 50 P CA 0.213 63.241 63.100 -0.120 0.000 0.763 50 P CB 0.038 31.694 31.700 -0.073 0.000 0.810 51 F N 3.162 123.167 119.950 0.091 0.000 2.382 51 F HA 0.306 4.834 4.527 0.001 0.000 0.361 51 F C 1.585 177.411 175.800 0.043 0.000 1.109 51 F CA -0.430 57.597 58.000 0.045 0.000 1.031 51 F CB 0.972 39.894 39.000 -0.130 0.000 1.234 51 F HN 0.274 nan 8.300 nan 0.000 0.445 52 M N 1.059 120.697 119.600 0.064 0.000 2.144 52 M HA -0.196 4.284 4.480 0.001 0.000 0.260 52 M C 2.107 178.466 176.300 0.099 0.000 1.067 52 M CA 2.345 57.684 55.300 0.064 0.000 1.095 52 M CB -0.318 32.287 32.600 0.009 0.000 1.365 52 M HN 0.659 nan 8.290 nan 0.000 0.406 53 T N -2.480 112.157 114.554 0.139 0.000 3.148 53 T HA 0.149 4.500 4.350 0.001 0.000 0.253 53 T C 1.346 176.127 174.700 0.136 0.000 1.134 53 T CA 0.432 62.615 62.100 0.139 0.000 1.051 53 T CB -0.170 68.788 68.868 0.150 0.000 0.959 53 T HN 0.389 nan 8.240 nan 0.000 0.525 54 I N -0.916 119.730 120.570 0.126 0.000 3.878 54 I HA 0.206 4.377 4.170 0.001 0.000 0.273 54 I C 2.120 178.178 176.117 -0.099 0.000 1.165 54 I CA -0.095 61.202 61.300 -0.005 0.000 1.360 54 I CB 0.098 38.067 38.000 -0.052 0.000 1.539 54 I HN 0.132 nan 8.210 nan 0.000 0.447 55 H N 1.221 120.276 119.070 -0.025 0.000 2.436 55 H HA 0.101 4.657 4.556 0.001 0.000 0.294 55 H C 1.483 176.803 175.328 -0.015 0.000 1.048 55 H CA 1.195 57.206 56.048 -0.062 0.000 1.353 55 H CB 0.033 29.715 29.762 -0.133 0.000 1.414 55 H HN 0.475 nan 8.280 nan 0.000 0.536 56 G N 0.411 109.287 108.800 0.126 0.000 2.160 56 G HA2 -0.275 3.686 3.960 0.001 0.000 0.244 56 G HA3 -0.275 3.686 3.960 0.001 0.000 0.244 56 G C -0.267 174.679 174.900 0.078 0.000 1.022 56 G CA 0.396 45.548 45.100 0.087 0.000 0.741 56 G HN 0.492 nan 8.290 nan 0.000 0.508 57 E N -0.583 119.668 120.200 0.087 0.000 2.359 57 E HA 0.720 5.071 4.350 0.001 0.000 0.266 57 E C -0.016 176.600 176.600 0.026 0.000 0.920 57 E CA -0.332 56.092 56.400 0.040 0.000 0.788 57 E CB 2.060 31.758 29.700 -0.003 0.000 1.279 57 E HN 0.523 nan 8.360 nan 0.000 0.438 58 S N 0.182 115.888 115.700 0.010 0.000 2.709 58 S HA 0.316 4.787 4.470 0.001 0.000 0.302 58 S C 0.796 175.394 174.600 -0.003 0.000 1.127 58 S CA -0.790 57.408 58.200 -0.004 0.000 0.905 58 S CB 1.388 64.583 63.200 -0.008 0.000 1.151 58 S HN 0.756 nan 8.310 nan 0.000 0.510 59 M N 0.801 120.393 119.600 -0.014 0.000 2.144 59 M HA -0.166 4.314 4.480 0.001 0.000 0.260 59 M C 0.889 177.203 176.300 0.024 0.000 1.067 59 M CA 2.090 57.389 55.300 -0.002 0.000 1.095 59 M CB -0.602 31.974 32.600 -0.039 0.000 1.365 59 M HN 0.759 nan 8.290 nan 0.000 0.406 60 D N -0.191 120.210 120.400 0.000 0.000 2.097 60 D HA -0.149 4.491 4.640 0.001 0.000 0.195 60 D C 2.009 178.350 176.300 0.068 0.000 0.989 60 D CA 2.306 56.320 54.000 0.022 0.000 0.827 60 D CB -0.641 40.155 40.800 -0.007 0.000 0.966 60 D HN 0.545 nan 8.370 nan 0.000 0.456 61 T N -0.317 114.263 114.554 0.043 0.000 2.746 61 T HA -0.052 4.298 4.350 0.001 0.000 0.267 61 T C 2.169 176.890 174.700 0.035 0.000 1.039 61 T CA 1.661 63.785 62.100 0.039 0.000 1.142 61 T CB -0.402 68.487 68.868 0.037 0.000 0.866 61 T HN 0.089 nan 8.240 nan 0.000 0.444 62 A N 0.973 123.823 122.820 0.049 0.000 1.908 62 A HA 0.052 4.372 4.320 0.001 0.000 0.218 62 A C 2.069 179.699 177.584 0.077 0.000 1.181 62 A CA 1.551 53.620 52.037 0.053 0.000 0.627 62 A CB -1.296 17.735 19.000 0.052 0.000 0.818 62 A HN 0.517 nan 8.150 nan 0.000 0.445 63 F N 0.647 120.568 119.950 -0.049 0.000 2.269 63 F HA -0.131 4.396 4.527 0.001 0.000 0.301 63 F C 1.895 177.624 175.800 -0.118 0.000 1.082 63 F CA 1.405 59.368 58.000 -0.062 0.000 1.360 63 F CB 0.001 38.964 39.000 -0.062 0.000 1.041 63 F HN 0.201 nan 8.300 nan 0.000 0.512 64 I N -1.784 118.717 120.570 -0.115 0.000 2.385 64 I HA -0.152 4.019 4.170 0.001 0.000 0.244 64 I C 2.227 177.935 176.117 -0.683 0.000 1.089 64 I CA 0.711 61.800 61.300 -0.352 0.000 1.410 64 I CB -1.017 36.851 38.000 -0.219 0.000 1.117 64 I HN -0.174 nan 8.210 nan 0.000 0.429 65 V N 1.968 121.618 119.914 -0.439 0.000 2.332 65 V HA -0.235 3.886 4.120 0.001 0.000 0.248 65 V C 2.751 178.682 176.094 -0.271 0.000 1.055 65 V CA 2.274 64.372 62.300 -0.337 0.000 1.038 65 V CB -1.587 30.238 31.823 0.003 0.000 0.651 65 V HN 0.589 nan 8.190 nan 0.000 0.450 66 G N -0.886 107.819 108.800 -0.158 0.000 2.469 66 G HA2 -0.319 3.642 3.960 0.001 0.000 0.220 66 G HA3 -0.319 3.642 3.960 0.001 0.000 0.220 66 G C 1.476 176.314 174.900 -0.102 0.000 1.136 66 G CA 1.053 46.161 45.100 0.013 0.000 0.759 66 G HN 0.582 nan 8.290 nan 0.000 0.562 67 Q N -0.708 118.912 119.800 -0.300 0.000 2.084 67 Q HA -0.143 4.197 4.340 0.001 0.000 0.202 67 Q C 2.395 178.308 176.000 -0.145 0.000 0.978 67 Q CA 1.419 57.063 55.803 -0.265 0.000 0.844 67 Q CB -0.323 28.197 28.738 -0.363 0.000 0.898 67 Q HN 0.607 nan 8.270 nan 0.000 0.426 68 Y N 0.916 121.148 120.300 -0.113 0.000 2.114 68 Y HA -0.248 4.302 4.550 0.001 0.000 0.282 68 Y C 2.116 177.915 175.900 -0.169 0.000 1.165 68 Y CA 0.864 58.895 58.100 -0.114 0.000 1.148 68 Y CB -0.888 37.515 38.460 -0.095 0.000 0.972 68 Y HN 0.084 nan 8.280 nan 0.000 0.504 69 L N -0.783 120.365 121.223 -0.126 0.000 2.005 69 L HA -0.198 4.143 4.340 0.001 0.000 0.207 69 L C 2.755 179.390 176.870 -0.392 0.000 1.072 69 L CA 1.130 55.738 54.840 -0.387 0.000 0.744 69 L CB -1.148 40.417 42.059 -0.824 0.000 0.895 69 L HN 0.208 nan 8.230 nan 0.000 0.433 70 A N 0.439 123.074 122.820 -0.307 0.000 1.884 70 A HA -0.333 3.988 4.320 0.001 0.000 0.219 70 A C 2.309 179.876 177.584 -0.028 0.000 1.197 70 A CA 2.462 54.486 52.037 -0.022 0.000 0.637 70 A CB -0.611 18.460 19.000 0.118 0.000 0.827 70 A HN 0.255 nan 8.150 nan 0.000 0.450 71 K N -0.836 119.544 120.400 -0.032 0.000 2.059 71 K HA -0.143 4.178 4.320 0.001 0.000 0.212 71 K C 1.931 178.514 176.600 -0.027 0.000 1.050 71 K CA 1.763 58.040 56.287 -0.016 0.000 0.927 71 K CB -0.734 31.769 32.500 0.004 0.000 0.714 71 K HN 0.452 nan 8.250 nan 0.000 0.447 72 G N -0.303 108.467 108.800 -0.050 0.000 2.448 72 G HA2 -0.152 3.808 3.960 0.001 0.000 0.218 72 G HA3 -0.152 3.808 3.960 0.001 0.000 0.218 72 G C 1.312 176.183 174.900 -0.049 0.000 1.135 72 G CA 0.525 45.593 45.100 -0.052 0.000 0.784 72 G HN 0.231 nan 8.290 nan 0.000 0.543 73 L N 0.823 122.013 121.223 -0.054 0.000 2.418 73 L HA 0.187 4.527 4.340 0.001 0.000 0.218 73 L C 0.533 177.403 176.870 -0.001 0.000 1.125 73 L CA -0.321 54.504 54.840 -0.025 0.000 0.835 73 L CB -0.144 41.911 42.059 -0.005 0.000 0.953 73 L HN 0.063 nan 8.230 nan 0.000 0.454 74 I N 1.148 121.718 120.570 0.001 0.000 2.668 74 I HA 0.027 4.198 4.170 0.001 0.000 0.285 74 I C 1.436 177.550 176.117 -0.005 0.000 1.168 74 I CA 1.189 62.492 61.300 0.005 0.000 1.424 74 I CB -0.117 37.885 38.000 0.003 0.000 1.377 74 I HN 0.373 nan 8.210 nan 0.000 0.560 75 G N 4.555 113.352 108.800 -0.005 0.000 2.232 75 G HA2 -0.238 3.723 3.960 0.001 0.000 0.226 75 G HA3 -0.238 3.723 3.960 0.001 0.000 0.226 75 G C 0.422 175.312 174.900 -0.016 0.000 0.996 75 G CA 0.222 45.316 45.100 -0.011 0.000 0.626 75 G HN 0.816 nan 8.290 nan 0.000 0.509 76 T N -1.183 113.360 114.554 -0.017 0.000 2.788 76 T HA 0.633 4.983 4.350 0.001 0.000 0.280 76 T C 0.500 175.179 174.700 -0.034 0.000 0.984 76 T CA 0.642 62.727 62.100 -0.025 0.000 0.972 76 T CB 1.809 70.662 68.868 -0.025 0.000 1.039 76 T HN 1.062 nan 8.240 nan 0.000 0.530 77 S N -0.196 115.476 115.700 -0.047 0.000 2.430 77 S HA 0.204 4.674 4.470 0.001 0.000 0.289 77 S C 1.661 176.213 174.600 -0.080 0.000 1.143 77 S CA -0.698 57.461 58.200 -0.069 0.000 1.067 77 S CB -0.846 62.308 63.200 -0.078 0.000 0.964 77 S HN 0.958 nan 8.310 nan 0.000 0.485 78 C N 5.176 124.421 119.300 -0.091 0.000 2.413 78 C HA 0.033 4.494 4.460 0.001 0.000 0.292 78 C C 1.964 176.872 174.990 -0.136 0.000 1.435 78 C CA 0.151 59.111 59.018 -0.097 0.000 1.791 78 C CB -1.864 25.819 27.740 -0.095 0.000 1.784 78 C HN 0.858 nan 8.230 nan 0.000 0.548 79 L N 0.458 121.588 121.223 -0.155 0.000 2.341 79 L HA 0.084 4.425 4.340 0.001 0.000 0.214 79 L C 0.758 177.562 176.870 -0.110 0.000 1.115 79 L CA 0.804 55.549 54.840 -0.158 0.000 0.820 79 L CB -0.492 41.447 42.059 -0.199 0.000 0.944 79 L HN 0.229 nan 8.230 nan 0.000 0.452 80 D N 1.060 121.405 120.400 -0.092 0.000 2.688 80 D HA 0.098 4.738 4.640 0.001 0.000 0.228 80 D C 1.548 177.804 176.300 -0.073 0.000 1.116 80 D CA 0.206 54.166 54.000 -0.067 0.000 1.023 80 D CB 0.269 41.038 40.800 -0.050 0.000 1.100 80 D HN 0.240 nan 8.370 nan 0.000 0.487 81 I N -0.221 120.284 120.570 -0.109 0.000 2.163 81 I HA -0.294 3.876 4.170 0.001 0.000 0.243 81 I C 2.262 178.343 176.117 -0.059 0.000 1.085 81 I CA 0.858 62.073 61.300 -0.141 0.000 1.347 81 I CB -0.128 37.675 38.000 -0.329 0.000 1.044 81 I HN 0.109 nan 8.210 nan 0.000 0.408 82 V N 0.369 120.264 119.914 -0.032 0.000 2.261 82 V HA -0.322 3.798 4.120 0.001 0.000 0.246 82 V C 2.709 178.803 176.094 0.000 0.000 1.047 82 V CA 2.323 64.624 62.300 0.002 0.000 1.015 82 V CB -0.669 31.161 31.823 0.011 0.000 0.642 82 V HN 0.525 nan 8.190 nan 0.000 0.446 83 S N 0.508 116.201 115.700 -0.011 0.000 2.374 83 S HA -0.274 4.196 4.470 0.001 0.000 0.227 83 S C 1.858 176.451 174.600 -0.013 0.000 1.037 83 S CA 2.259 60.453 58.200 -0.011 0.000 1.024 83 S CB -0.489 62.700 63.200 -0.018 0.000 0.861 83 S HN 0.665 nan 8.310 nan 0.000 0.456 84 N N 0.948 119.637 118.700 -0.019 0.000 2.250 84 N HA 0.093 4.834 4.740 0.001 0.000 0.181 84 N C 1.963 177.467 175.510 -0.011 0.000 1.017 84 N CA 1.280 54.319 53.050 -0.020 0.000 0.866 84 N CB -0.830 37.644 38.487 -0.021 0.000 0.985 84 N HN 0.398 nan 8.380 nan 0.000 0.429 85 S N 1.107 116.811 115.700 0.006 0.000 2.383 85 S HA -0.058 4.413 4.470 0.001 0.000 0.229 85 S C 1.999 176.608 174.600 0.015 0.000 1.030 85 S CA 0.615 58.829 58.200 0.024 0.000 1.002 85 S CB -0.232 62.998 63.200 0.050 0.000 0.829 85 S HN 0.221 nan 8.310 nan 0.000 0.467 86 L N 0.737 121.968 121.223 0.014 0.000 2.056 86 L HA -0.024 4.317 4.340 0.001 0.000 0.207 86 L C 2.175 179.047 176.870 0.002 0.000 1.078 86 L CA 0.799 55.648 54.840 0.016 0.000 0.749 86 L CB -0.276 41.793 42.059 0.017 0.000 0.901 86 L HN 0.256 nan 8.230 nan 0.000 0.433 87 L N -0.660 120.556 121.223 -0.011 0.000 2.042 87 L HA -0.244 4.097 4.340 0.001 0.000 0.210 87 L C 2.317 179.164 176.870 -0.038 0.000 1.076 87 L CA 1.898 56.723 54.840 -0.025 0.000 0.749 87 L CB -0.440 41.599 42.059 -0.032 0.000 0.893 87 L HN 0.256 nan 8.230 nan 0.000 0.432 88 M N -1.180 118.390 119.600 -0.049 0.000 2.086 88 M HA -0.190 4.291 4.480 0.001 0.000 0.261 88 M C 1.819 178.098 176.300 -0.034 0.000 1.067 88 M CA 1.743 57.001 55.300 -0.071 0.000 1.116 88 M CB -0.716 31.826 32.600 -0.096 0.000 1.348 88 M HN 0.174 nan 8.290 nan 0.000 0.407 89 D N 0.900 121.294 120.400 -0.008 0.000 2.149 89 D HA -0.110 4.530 4.640 0.001 0.000 0.198 89 D C 1.969 178.287 176.300 0.029 0.000 0.990 89 D CA 1.643 55.654 54.000 0.018 0.000 0.839 89 D CB -0.211 40.611 40.800 0.037 0.000 0.948 89 D HN 0.359 nan 8.370 nan 0.000 0.460 90 A N 0.210 123.037 122.820 0.011 0.000 2.067 90 A HA -0.082 4.238 4.320 0.001 0.000 0.219 90 A C 2.304 179.883 177.584 -0.008 0.000 1.158 90 A CA 0.633 52.673 52.037 0.005 0.000 0.661 90 A CB -0.468 18.529 19.000 -0.005 0.000 0.801 90 A HN 0.204 nan 8.150 nan 0.000 0.452 91 I N -1.641 118.917 120.570 -0.019 0.000 2.277 91 I HA 0.156 4.326 4.170 0.001 0.000 0.243 91 I C 0.760 176.860 176.117 -0.029 0.000 1.094 91 I CA 0.995 62.272 61.300 -0.038 0.000 1.393 91 I CB 0.219 38.192 38.000 -0.046 0.000 1.078 91 I HN 0.297 nan 8.210 nan 0.000 0.417 92 I N -1.237 119.337 120.570 0.008 0.000 2.722 92 I HA 0.182 4.353 4.170 0.001 0.000 0.292 92 I C -1.181 174.988 176.117 0.086 0.000 1.267 92 I CA -0.801 60.525 61.300 0.043 0.000 1.036 92 I CB 2.075 40.104 38.000 0.049 0.000 1.281 92 I HN -0.100 nan 8.210 nan 0.000 0.423 93 Y N 7.331 127.627 120.300 -0.007 0.000 2.314 93 Y HA 0.557 5.108 4.550 0.001 0.000 0.334 93 Y C 1.011 176.920 175.900 0.016 0.000 1.266 93 Y CA 1.559 59.659 58.100 0.001 0.000 1.391 93 Y CB 0.953 39.409 38.460 -0.008 0.000 1.306 93 Y HN 0.914 nan 8.280 nan 0.000 0.558 94 G N 3.625 111.890 108.800 -0.891 0.000 2.596 94 G HA2 -0.401 3.559 3.960 0.001 0.000 0.295 94 G HA3 -0.401 3.559 3.960 0.001 0.000 0.295 94 G C 0.190 174.965 174.900 -0.209 0.000 1.240 94 G CA 0.316 45.064 45.100 -0.587 0.000 0.985 94 G HN 1.279 nan 8.290 nan 0.000 0.555 95 N N -0.617 118.022 118.700 -0.101 0.000 2.716 95 N HA -0.211 4.530 4.740 0.001 0.000 0.250 95 N C 1.463 176.954 175.510 -0.032 0.000 1.033 95 N CA 1.161 54.190 53.050 -0.035 0.000 0.727 95 N CB -0.956 37.530 38.487 -0.002 0.000 0.950 95 N HN 0.679 nan 8.380 nan 0.000 0.541 96 S N -0.453 115.227 115.700 -0.033 0.000 2.382 96 S HA -0.150 4.321 4.470 0.001 0.000 0.228 96 S C 2.131 176.732 174.600 0.000 0.000 1.027 96 S CA 1.022 59.219 58.200 -0.003 0.000 0.991 96 S CB -0.036 63.178 63.200 0.022 0.000 0.823 96 S HN 0.741 nan 8.310 nan 0.000 0.469 97 C N 1.450 120.713 119.300 -0.062 0.000 2.386 97 C HA -0.122 4.339 4.460 0.001 0.000 0.279 97 C C 2.455 177.401 174.990 -0.073 0.000 1.208 97 C CA 1.126 60.022 59.018 -0.204 0.000 1.747 97 C CB -1.231 26.174 27.740 -0.559 0.000 2.046 97 C HN 0.566 nan 8.230 nan 0.000 0.453 98 I N 1.243 121.799 120.570 -0.024 0.000 2.208 98 I HA -0.162 4.008 4.170 0.001 0.000 0.245 98 I C 2.420 178.651 176.117 0.190 0.000 1.097 98 I CA 1.803 63.153 61.300 0.084 0.000 1.363 98 I CB -0.709 37.350 38.000 0.100 0.000 1.051 98 I HN 0.357 nan 8.210 nan 0.000 0.413 99 K N 0.249 120.721 120.400 0.120 0.000 2.074 99 K HA -0.217 4.104 4.320 0.001 0.000 0.209 99 K C 2.298 179.003 176.600 0.175 0.000 1.048 99 K CA 1.960 58.328 56.287 0.135 0.000 0.926 99 K CB -0.432 32.097 32.500 0.049 0.000 0.713 99 K HN 0.596 nan 8.250 nan 0.000 0.444 100 S N 0.816 116.585 115.700 0.116 0.000 2.383 100 S HA -0.166 4.305 4.470 0.001 0.000 0.229 100 S C 2.230 176.901 174.600 0.118 0.000 1.030 100 S CA 1.096 59.360 58.200 0.107 0.000 1.002 100 S CB -0.319 62.922 63.200 0.068 0.000 0.829 100 S HN 0.312 nan 8.310 nan 0.000 0.467 101 A N 1.105 123.990 122.820 0.109 0.000 1.883 101 A HA 0.078 4.399 4.320 0.001 0.000 0.217 101 A C 1.953 179.549 177.584 0.020 0.000 1.186 101 A CA 1.521 53.587 52.037 0.048 0.000 0.624 101 A CB -1.206 17.791 19.000 -0.004 0.000 0.822 101 A HN 0.568 nan 8.150 nan 0.000 0.444 102 F N -0.052 119.925 119.950 0.044 0.000 2.134 102 F HA -0.174 4.354 4.527 0.001 0.000 0.299 102 F C 2.281 178.114 175.800 0.056 0.000 1.097 102 F CA 1.725 59.748 58.000 0.037 0.000 1.264 102 F CB -0.537 38.474 39.000 0.018 0.000 1.001 102 F HN 0.345 nan 8.300 nan 0.000 0.479 103 N N 0.831 119.690 118.700 0.264 0.000 2.069 103 N HA -0.192 4.548 4.740 0.001 0.000 0.191 103 N C 1.786 177.462 175.510 0.277 0.000 1.031 103 N CA 1.595 54.788 53.050 0.238 0.000 0.852 103 N CB -0.304 38.319 38.487 0.227 0.000 1.018 103 N HN 0.197 nan 8.380 nan 0.000 0.423 104 I N 0.323 121.014 120.570 0.203 0.000 2.151 104 I HA -0.307 3.863 4.170 0.001 0.000 0.243 104 I C 2.350 178.560 176.117 0.154 0.000 1.080 104 I CA 1.300 62.703 61.300 0.172 0.000 1.339 104 I CB -0.507 37.547 38.000 0.091 0.000 1.039 104 I HN 0.260 nan 8.210 nan 0.000 0.409 105 A N 0.868 123.742 122.820 0.090 0.000 1.908 105 A HA -0.175 4.145 4.320 0.001 0.000 0.218 105 A C 2.309 179.914 177.584 0.035 0.000 1.181 105 A CA 1.473 53.532 52.037 0.038 0.000 0.627 105 A CB -0.896 18.076 19.000 -0.048 0.000 0.818 105 A HN 0.400 nan 8.150 nan 0.000 0.445 106 L N -2.331 118.924 121.223 0.055 0.000 2.042 106 L HA -0.232 4.108 4.340 0.001 0.000 0.210 106 L C 2.578 179.402 176.870 -0.076 0.000 1.076 106 L CA 1.565 56.394 54.840 -0.019 0.000 0.749 106 L CB -0.653 41.386 42.059 -0.032 0.000 0.893 106 L HN 0.457 nan 8.230 nan 0.000 0.432 107 Y N -0.004 120.296 120.300 -0.000 0.000 2.242 107 Y HA -0.281 4.270 4.550 0.001 0.000 0.291 107 Y C 2.463 178.284 175.900 -0.131 0.000 1.137 107 Y CA 1.666 59.754 58.100 -0.020 0.000 1.181 107 Y CB -0.322 38.172 38.460 0.056 0.000 0.989 107 Y HN 0.245 nan 8.280 nan 0.000 0.527 108 D N 0.014 120.454 120.400 0.066 0.000 2.108 108 D HA -0.187 4.454 4.640 0.001 0.000 0.190 108 D C 2.127 178.383 176.300 -0.073 0.000 0.995 108 D CA 1.296 55.288 54.000 -0.013 0.000 0.834 108 D CB -0.268 40.552 40.800 0.033 0.000 0.967 108 D HN 0.060 nan 8.370 nan 0.000 0.446 109 L N 0.932 122.117 121.223 -0.063 0.000 1.997 109 L HA -0.185 4.156 4.340 0.001 0.000 0.216 109 L C 2.662 179.434 176.870 -0.164 0.000 1.074 109 L CA 2.033 56.826 54.840 -0.078 0.000 0.763 109 L CB -1.772 40.235 42.059 -0.086 0.000 0.890 109 L HN 0.131 nan 8.230 nan 0.000 0.434 110 A N -0.669 121.989 122.820 -0.271 0.000 1.892 110 A HA -0.214 4.107 4.320 0.001 0.000 0.218 110 A C 2.499 179.612 177.584 -0.784 0.000 1.188 110 A CA 2.400 54.164 52.037 -0.456 0.000 0.631 110 A CB -0.912 17.796 19.000 -0.487 0.000 0.822 110 A HN 0.451 nan 8.150 nan 0.000 0.447 111 A N -0.993 121.259 122.820 -0.946 0.000 1.908 111 A HA -0.242 4.079 4.320 0.001 0.000 0.218 111 A C 2.124 179.529 177.584 -0.299 0.000 1.181 111 A CA 1.769 53.346 52.037 -0.767 0.000 0.627 111 A CB -0.649 18.094 19.000 -0.428 0.000 0.818 111 A HN 0.670 nan 8.150 nan 0.000 0.445 112 Q N -1.732 117.970 119.800 -0.165 0.000 2.135 112 Q HA -0.264 4.076 4.340 0.001 0.000 0.204 112 Q C 2.028 178.041 176.000 0.023 0.000 0.981 112 Q CA 1.899 57.695 55.803 -0.012 0.000 0.856 112 Q CB -0.301 28.505 28.738 0.112 0.000 0.902 112 Q HN 0.949 nan 8.270 nan 0.000 0.425 113 H N -0.449 118.540 119.070 -0.134 0.000 2.457 113 H HA 0.045 4.602 4.556 0.001 0.000 0.294 113 H C 1.471 176.753 175.328 -0.077 0.000 1.064 113 H CA 1.354 57.323 56.048 -0.130 0.000 1.330 113 H CB 0.158 29.809 29.762 -0.185 0.000 1.395 113 H HN 0.233 nan 8.280 nan 0.000 0.541 114 A N -0.499 122.267 122.820 -0.090 0.000 2.238 114 A HA 0.304 4.625 4.320 0.001 0.000 0.210 114 A C 1.803 179.361 177.584 -0.044 0.000 1.179 114 A CA 0.604 52.617 52.037 -0.040 0.000 0.827 114 A CB -0.646 18.434 19.000 0.133 0.000 0.856 114 A HN 0.674 nan 8.150 nan 0.000 0.488 115 G N -0.681 108.083 108.800 -0.060 0.000 2.273 115 G HA2 -0.213 3.748 3.960 0.001 0.000 0.280 115 G HA3 -0.213 3.748 3.960 0.001 0.000 0.280 115 G C -0.152 174.733 174.900 -0.026 0.000 1.047 115 G CA 0.732 45.810 45.100 -0.037 0.000 0.869 115 G HN 0.513 nan 8.290 nan 0.000 0.502 116 L N 0.162 121.367 121.223 -0.032 0.000 2.370 116 L HA 0.595 4.936 4.340 0.001 0.000 0.266 116 L C -1.938 174.885 176.870 -0.077 0.000 1.002 116 L CA -2.764 52.053 54.840 -0.038 0.000 0.818 116 L CB 2.560 44.636 42.059 0.028 0.000 1.325 116 L HN -0.116 nan 8.230 nan 0.000 0.418 117 P HA 0.009 nan 4.420 nan 0.000 0.269 117 P C 0.863 178.050 177.300 -0.189 0.000 1.215 117 P CA -0.223 62.807 63.100 -0.117 0.000 0.780 117 P CB 1.245 32.898 31.700 -0.077 0.000 0.898 118 L N 2.491 123.519 121.223 -0.324 0.000 2.021 118 L HA -0.273 4.068 4.340 0.001 0.000 0.215 118 L C 2.674 179.564 176.870 0.032 0.000 1.074 118 L CA 2.287 56.964 54.840 -0.271 0.000 0.760 118 L CB -0.867 40.754 42.059 -0.730 0.000 0.889 118 L HN 0.451 nan 8.230 nan 0.000 0.433 119 Y N -0.944 119.516 120.300 0.267 0.000 2.165 119 Y HA -0.178 4.373 4.550 0.001 0.000 0.286 119 Y C 2.342 178.340 175.900 0.163 0.000 1.155 119 Y CA 1.115 59.381 58.100 0.275 0.000 1.164 119 Y CB -1.250 37.399 38.460 0.314 0.000 0.978 119 Y HN 0.098 nan 8.280 nan 0.000 0.513 120 A N 0.428 122.924 122.820 -0.540 0.000 1.929 120 A HA -0.110 4.211 4.320 0.001 0.000 0.216 120 A C 2.146 179.707 177.584 -0.039 0.000 1.176 120 A CA 1.203 53.068 52.037 -0.286 0.000 0.628 120 A CB -1.448 17.288 19.000 -0.439 0.000 0.816 120 A HN 0.626 nan 8.150 nan 0.000 0.444 121 F N 0.557 120.431 119.950 -0.126 0.000 2.216 121 F HA -0.066 4.462 4.527 0.001 0.000 0.300 121 F C 1.523 177.339 175.800 0.026 0.000 1.085 121 F CA 1.350 59.331 58.000 -0.031 0.000 1.326 121 F CB -0.101 38.894 39.000 -0.008 0.000 1.027 121 F HN 0.124 nan 8.300 nan 0.000 0.497 122 L N -0.448 120.760 121.223 -0.024 0.000 2.591 122 L HA 0.238 4.578 4.340 0.001 0.000 0.228 122 L C 1.644 178.479 176.870 -0.058 0.000 1.133 122 L CA 0.632 55.425 54.840 -0.078 0.000 0.880 122 L CB -0.783 41.290 42.059 0.024 0.000 1.033 122 L HN 0.392 nan 8.230 nan 0.000 0.450 123 G N -0.063 108.715 108.800 -0.037 0.000 2.132 123 G HA2 -0.201 3.759 3.960 0.001 0.000 0.234 123 G HA3 -0.201 3.759 3.960 0.001 0.000 0.234 123 G C 0.450 175.383 174.900 0.055 0.000 0.989 123 G CA -0.147 44.947 45.100 -0.010 0.000 0.676 123 G HN 0.499 nan 8.290 nan 0.000 0.522 124 G N -0.464 108.412 108.800 0.126 0.000 2.535 124 G HA2 0.809 4.769 3.960 0.001 0.000 0.303 124 G HA3 0.809 4.769 3.960 0.001 0.000 0.303 124 G C -0.147 174.916 174.900 0.272 0.000 1.237 124 G CA -0.059 45.155 45.100 0.189 0.000 0.986 124 G HN 0.962 nan 8.290 nan 0.000 0.494 125 K N -0.699 119.835 120.400 0.225 0.000 2.575 125 K HA 0.335 4.655 4.320 0.001 0.000 0.279 125 K C -1.342 175.269 176.600 0.017 0.000 0.969 125 K CA -0.997 55.414 56.287 0.207 0.000 0.868 125 K CB 2.039 34.618 32.500 0.133 0.000 1.457 125 K HN 0.304 nan 8.250 nan 0.000 0.426 126 K N 1.989 122.359 120.400 -0.050 0.000 2.111 126 K HA 0.045 4.366 4.320 0.001 0.000 0.249 126 K C -0.718 175.841 176.600 -0.069 0.000 1.157 126 K CA 0.009 56.204 56.287 -0.153 0.000 1.048 126 K CB -0.129 32.252 32.500 -0.198 0.000 1.498 126 K HN 0.582 nan 8.250 nan 0.000 0.344 127 D N 1.345 121.715 120.400 -0.050 0.000 2.501 127 D HA 0.018 4.659 4.640 0.001 0.000 0.224 127 D C -0.348 175.933 176.300 -0.032 0.000 1.202 127 D CA -0.417 53.567 54.000 -0.027 0.000 0.829 127 D CB 0.226 41.023 40.800 -0.005 0.000 1.023 127 D HN 0.326 nan 8.370 nan 0.000 0.499 128 K N -0.086 120.281 120.400 -0.054 0.000 2.575 128 K HA 0.457 4.778 4.320 0.001 0.000 0.279 128 K C -0.785 175.760 176.600 -0.091 0.000 0.969 128 K CA -1.188 55.070 56.287 -0.048 0.000 0.868 128 K CB 1.362 33.855 32.500 -0.011 0.000 1.457 128 K HN 0.050 nan 8.250 nan 0.000 0.426 129 I N -0.440 120.080 120.570 -0.084 0.000 2.395 129 I HA 0.417 4.588 4.170 0.001 0.000 0.289 129 I C -0.532 175.448 176.117 -0.227 0.000 1.023 129 I CA -0.823 60.398 61.300 -0.132 0.000 1.350 129 I CB 0.571 38.518 38.000 -0.088 0.000 1.409 129 I HN 0.469 nan 8.210 nan 0.000 0.507 130 I N 5.955 126.295 120.570 -0.382 0.000 2.312 130 I HA 0.258 4.429 4.170 0.001 0.000 0.291 130 I C -0.057 175.775 176.117 -0.474 0.000 1.031 130 I CA -0.012 60.817 61.300 -0.785 0.000 1.293 130 I CB 1.097 38.637 38.000 -0.766 0.000 1.403 130 I HN 0.706 nan 8.210 nan 0.000 0.484 131 Q N 5.233 124.830 119.800 -0.339 0.000 2.327 131 Q HA 0.301 4.642 4.340 0.001 0.000 0.270 131 Q C -0.652 175.387 176.000 0.066 0.000 1.022 131 Q CA -0.484 55.287 55.803 -0.053 0.000 0.773 131 Q CB 2.010 30.772 28.738 0.041 0.000 1.251 131 Q HN 0.619 nan 8.270 nan 0.000 0.457 132 T N 2.500 117.099 114.554 0.075 0.000 2.910 132 T HA 0.196 4.547 4.350 0.001 0.000 0.293 132 T C -0.177 174.639 174.700 0.193 0.000 1.015 132 T CA -0.441 61.725 62.100 0.108 0.000 1.094 132 T CB 0.514 69.485 68.868 0.171 0.000 0.968 132 T HN 0.771 nan 8.240 nan 0.000 0.521 133 D N 1.819 122.282 120.400 0.105 0.000 2.440 133 D HA 0.296 4.937 4.640 0.001 0.000 0.269 133 D C -0.884 175.406 176.300 -0.016 0.000 1.249 133 D CA -0.214 53.835 54.000 0.082 0.000 1.055 133 D CB 0.231 41.051 40.800 0.033 0.000 1.104 133 D HN 0.601 nan 8.370 nan 0.000 0.561 134 Y N -2.234 117.929 120.300 -0.230 0.000 2.534 134 Y HA 0.396 4.947 4.550 0.001 0.000 0.345 134 Y C -1.105 174.694 175.900 -0.169 0.000 1.031 134 Y CA -0.803 57.074 58.100 -0.372 0.000 1.022 134 Y CB 2.406 40.347 38.460 -0.865 0.000 1.292 134 Y HN 0.369 nan 8.280 nan 0.000 0.459 135 T N 4.701 119.147 114.554 -0.180 0.000 2.767 135 T HA 0.420 4.771 4.350 0.001 0.000 0.284 135 T C -0.994 173.773 174.700 0.111 0.000 0.973 135 T CA -0.527 61.568 62.100 -0.007 0.000 0.996 135 T CB 0.884 69.775 68.868 0.039 0.000 0.927 135 T HN 0.366 nan 8.240 nan 0.000 0.456 136 V N 4.052 124.010 119.914 0.073 0.000 2.348 136 V HA 0.226 4.347 4.120 0.001 0.000 0.270 136 V C 0.721 176.802 176.094 -0.022 0.000 1.037 136 V CA -0.611 61.722 62.300 0.054 0.000 0.872 136 V CB 0.953 32.795 31.823 0.033 0.000 1.002 136 V HN 0.976 nan 8.190 nan 0.000 0.464 137 S N 4.649 120.324 115.700 -0.042 0.000 2.563 137 S HA 0.240 4.710 4.470 0.001 0.000 0.284 137 S C 0.190 174.726 174.600 -0.106 0.000 1.331 137 S CA -0.192 57.916 58.200 -0.153 0.000 1.047 137 S CB 0.490 63.607 63.200 -0.139 0.000 0.859 137 S HN 0.670 nan 8.310 nan 0.000 0.514 138 I N 2.924 123.411 120.570 -0.137 0.000 2.505 138 I HA 0.095 4.266 4.170 0.001 0.000 0.287 138 I C 0.162 176.244 176.117 -0.059 0.000 1.104 138 I CA 0.697 61.944 61.300 -0.088 0.000 1.387 138 I CB -0.064 37.879 38.000 -0.095 0.000 1.404 138 I HN 0.569 nan 8.210 nan 0.000 0.528 139 D N 5.614 125.992 120.400 -0.037 0.000 2.895 139 D HA 0.142 4.782 4.640 0.001 0.000 0.320 139 D C -1.065 175.225 176.300 -0.016 0.000 1.249 139 D CA -0.474 53.514 54.000 -0.020 0.000 0.997 139 D CB 1.277 42.071 40.800 -0.009 0.000 1.430 139 D HN 0.403 nan 8.370 nan 0.000 0.558 140 E N 1.051 121.248 120.200 -0.005 0.000 2.414 140 E HA 0.057 4.408 4.350 0.001 0.000 0.263 140 E C -1.788 174.795 176.600 -0.028 0.000 1.000 140 E CA -1.019 55.375 56.400 -0.009 0.000 0.914 140 E CB 1.343 31.054 29.700 0.019 0.000 0.948 140 E HN 0.025 nan 8.360 nan 0.000 0.444 141 P HA -0.176 nan 4.420 nan 0.000 0.216 141 P C 0.903 178.132 177.300 -0.119 0.000 1.150 141 P CA 1.274 64.293 63.100 -0.135 0.000 0.843 141 P CB 0.073 31.642 31.700 -0.218 0.000 0.787 142 H N -0.582 118.485 119.070 -0.005 0.000 2.321 142 H HA -0.086 4.470 4.556 0.001 0.000 0.300 142 H C 2.017 177.344 175.328 -0.001 0.000 1.087 142 H CA 1.235 57.282 56.048 -0.002 0.000 1.319 142 H CB -0.610 29.152 29.762 0.000 0.000 1.379 142 H HN 0.024 nan 8.280 nan 0.000 0.501 143 K N 1.052 121.523 120.400 0.119 0.000 2.063 143 K HA -0.121 4.199 4.320 0.001 0.000 0.208 143 K C 2.292 178.918 176.600 0.043 0.000 1.048 143 K CA 1.138 57.465 56.287 0.066 0.000 0.928 143 K CB -0.323 32.204 32.500 0.046 0.000 0.713 143 K HN 0.293 nan 8.250 nan 0.000 0.442 144 M N -0.334 119.280 119.600 0.023 0.000 2.117 144 M HA -0.153 4.328 4.480 0.001 0.000 0.262 144 M C 2.329 178.638 176.300 0.016 0.000 1.065 144 M CA 1.678 56.984 55.300 0.009 0.000 1.114 144 M CB -0.359 32.233 32.600 -0.014 0.000 1.361 144 M HN 0.127 nan 8.290 nan 0.000 0.408 145 A N 0.569 123.401 122.820 0.021 0.000 1.902 145 A HA -0.081 4.240 4.320 0.001 0.000 0.217 145 A C 2.397 180.003 177.584 0.037 0.000 1.181 145 A CA 1.987 54.041 52.037 0.029 0.000 0.623 145 A CB -0.981 18.048 19.000 0.048 0.000 0.818 145 A HN 0.497 nan 8.150 nan 0.000 0.443 146 A N 0.165 123.013 122.820 0.047 0.000 1.883 146 A HA -0.227 4.093 4.320 0.001 0.000 0.217 146 A C 1.776 179.375 177.584 0.025 0.000 1.186 146 A CA 2.018 54.076 52.037 0.036 0.000 0.624 146 A CB -0.664 18.358 19.000 0.037 0.000 0.822 146 A HN 0.481 nan 8.150 nan 0.000 0.444 147 D N 0.040 120.456 120.400 0.028 0.000 2.117 147 D HA -0.049 4.592 4.640 0.001 0.000 0.197 147 D C 2.240 178.551 176.300 0.018 0.000 0.987 147 D CA 1.506 55.521 54.000 0.026 0.000 0.829 147 D CB -0.539 40.286 40.800 0.043 0.000 0.961 147 D HN 0.432 nan 8.370 nan 0.000 0.460 148 A N 0.733 123.567 122.820 0.023 0.000 1.908 148 A HA -0.162 4.158 4.320 0.001 0.000 0.218 148 A C 2.545 180.141 177.584 0.020 0.000 1.181 148 A CA 1.396 53.447 52.037 0.023 0.000 0.627 148 A CB -0.779 18.233 19.000 0.021 0.000 0.818 148 A HN 0.149 nan 8.150 nan 0.000 0.445 149 V N -0.302 119.623 119.914 0.018 0.000 2.237 149 V HA -0.301 3.819 4.120 0.001 0.000 0.245 149 V C 2.722 178.821 176.094 0.008 0.000 1.046 149 V CA 2.381 64.691 62.300 0.016 0.000 1.007 149 V CB -0.879 30.954 31.823 0.017 0.000 0.638 149 V HN 0.687 nan 8.190 nan 0.000 0.445 150 Q N 0.111 119.911 119.800 -0.000 0.000 2.133 150 Q HA -0.229 4.111 4.340 0.001 0.000 0.208 150 Q C 1.876 177.860 176.000 -0.026 0.000 0.991 150 Q CA 2.180 57.974 55.803 -0.014 0.000 0.867 150 Q CB -0.583 28.143 28.738 -0.020 0.000 0.911 150 Q HN 0.688 nan 8.270 nan 0.000 0.417 151 I N -0.111 120.435 120.570 -0.040 0.000 2.226 151 I HA -0.269 3.901 4.170 0.001 0.000 0.245 151 I C 2.448 178.617 176.117 0.087 0.000 1.100 151 I CA 1.425 62.699 61.300 -0.043 0.000 1.374 151 I CB -0.372 37.573 38.000 -0.091 0.000 1.057 151 I HN 0.242 nan 8.210 nan 0.000 0.413 152 K N 1.372 121.807 120.400 0.058 0.000 2.097 152 K HA -0.220 4.101 4.320 0.001 0.000 0.205 152 K C 2.203 178.822 176.600 0.032 0.000 1.050 152 K CA 1.408 57.732 56.287 0.061 0.000 0.938 152 K CB 0.004 32.529 32.500 0.041 0.000 0.718 152 K HN 0.128 nan 8.250 nan 0.000 0.442 153 K N 0.414 120.823 120.400 0.015 0.000 2.103 153 K HA -0.111 4.210 4.320 0.001 0.000 0.207 153 K C 1.517 178.105 176.600 -0.020 0.000 1.048 153 K CA 1.433 57.718 56.287 -0.004 0.000 0.930 153 K CB -0.000 32.496 32.500 -0.006 0.000 0.716 153 K HN 0.167 nan 8.250 nan 0.000 0.444 154 N N -0.559 118.135 118.700 -0.009 0.000 2.550 154 N HA -0.050 4.690 4.740 0.001 0.000 0.186 154 N C 0.941 176.351 175.510 -0.167 0.000 1.110 154 N CA 1.200 54.221 53.050 -0.048 0.000 0.912 154 N CB 0.665 39.166 38.487 0.023 0.000 0.968 154 N HN 0.472 nan 8.380 nan 0.000 0.448 155 G N -0.749 107.982 108.800 -0.116 0.000 2.179 155 G HA2 -0.235 3.725 3.960 0.001 0.000 0.220 155 G HA3 -0.235 3.725 3.960 0.001 0.000 0.220 155 G C -0.102 174.685 174.900 -0.188 0.000 0.990 155 G CA -0.561 44.435 45.100 -0.172 0.000 0.646 155 G HN 0.203 nan 8.290 nan 0.000 0.517 156 F N 1.565 121.504 119.950 -0.018 0.000 2.484 156 F HA 0.447 4.975 4.527 0.001 0.000 0.360 156 F C 1.579 177.390 175.800 0.019 0.000 1.101 156 F CA 0.486 58.495 58.000 0.015 0.000 1.251 156 F CB 0.815 39.832 39.000 0.028 0.000 1.132 156 F HN 0.131 nan 8.300 nan 0.000 0.570 157 E N 2.393 122.718 120.200 0.209 0.000 2.489 157 E HA 0.241 4.592 4.350 0.001 0.000 0.204 157 E C -0.289 176.383 176.600 0.119 0.000 1.006 157 E CA 0.236 56.709 56.400 0.122 0.000 0.936 157 E CB 0.541 30.286 29.700 0.075 0.000 1.002 157 E HN 0.427 nan 8.360 nan 0.000 0.488 158 I N 1.675 122.340 120.570 0.158 0.000 2.533 158 I HA 0.375 4.546 4.170 0.001 0.000 0.290 158 I C -0.631 175.543 176.117 0.095 0.000 1.056 158 I CA -0.717 60.645 61.300 0.104 0.000 1.057 158 I CB 2.146 40.205 38.000 0.099 0.000 1.240 158 I HN -0.154 nan 8.210 nan 0.000 0.423 159 I N 5.408 126.007 120.570 0.049 0.000 2.406 159 I HA 0.353 4.524 4.170 0.001 0.000 0.290 159 I C -0.292 175.828 176.117 0.006 0.000 0.999 159 I CA -0.721 60.604 61.300 0.041 0.000 1.124 159 I CB 2.006 40.030 38.000 0.041 0.000 1.289 159 I HN 0.516 nan 8.210 nan 0.000 0.441 160 K N 6.351 126.756 120.400 0.008 0.000 2.240 160 K HA 0.571 4.892 4.320 0.001 0.000 0.271 160 K C -1.342 175.254 176.600 -0.006 0.000 1.018 160 K CA -0.453 55.827 56.287 -0.011 0.000 0.874 160 K CB 1.299 33.792 32.500 -0.010 0.000 1.098 160 K HN 0.414 nan 8.250 nan 0.000 0.458 161 V N 4.990 124.892 119.914 -0.018 0.000 2.398 161 V HA 0.278 4.399 4.120 0.001 0.000 0.286 161 V C -0.244 175.823 176.094 -0.045 0.000 1.026 161 V CA -1.006 61.279 62.300 -0.024 0.000 0.868 161 V CB 1.396 33.206 31.823 -0.020 0.000 0.982 161 V HN 0.672 nan 8.190 nan 0.000 0.443 162 K N 4.578 124.937 120.400 -0.068 0.000 2.284 162 K HA 0.440 4.761 4.320 0.001 0.000 0.287 162 K C -0.137 176.406 176.600 -0.094 0.000 1.081 162 K CA 0.021 56.245 56.287 -0.105 0.000 0.910 162 K CB 1.417 33.822 32.500 -0.158 0.000 1.088 162 K HN 0.662 nan 8.250 nan 0.000 0.478 163 V N -1.254 118.591 119.914 -0.115 0.000 3.240 163 V HA 0.937 5.058 4.120 0.001 0.000 0.306 163 V C 0.801 176.754 176.094 -0.235 0.000 1.227 163 V CA -0.160 62.089 62.300 -0.085 0.000 1.047 163 V CB 1.454 33.308 31.823 0.051 0.000 1.203 163 V HN 0.792 nan 8.190 nan 0.000 0.471 164 G N -1.724 106.950 108.800 -0.211 0.000 2.321 164 G HA2 0.145 4.106 3.960 0.001 0.000 0.174 164 G HA3 0.145 4.106 3.960 0.001 0.000 0.174 164 G C 0.374 175.260 174.900 -0.023 0.000 1.008 164 G CA 0.155 44.996 45.100 -0.432 0.000 0.739 164 G HN 1.524 nan 8.290 nan 0.000 0.502 165 G N 0.653 109.545 108.800 0.153 0.000 2.504 165 G HA2 0.606 4.567 3.960 0.001 0.000 0.257 165 G HA3 0.606 4.567 3.960 0.001 0.000 0.257 165 G C 0.908 175.963 174.900 0.258 0.000 1.451 165 G CA 0.725 45.921 45.100 0.160 0.000 1.059 165 G HN 1.497 nan 8.290 nan 0.000 0.550 166 S N -1.060 114.727 115.700 0.145 0.000 2.584 166 S HA 0.121 4.592 4.470 0.001 0.000 0.270 166 S C 1.385 176.023 174.600 0.063 0.000 1.346 166 S CA 0.196 58.455 58.200 0.099 0.000 1.018 166 S CB 1.573 64.802 63.200 0.048 0.000 0.899 166 S HN 0.738 nan 8.310 nan 0.000 0.542 167 K N 1.170 121.552 120.400 -0.031 0.000 2.044 167 K HA -0.219 4.102 4.320 0.001 0.000 0.210 167 K C 1.943 178.505 176.600 -0.062 0.000 1.049 167 K CA 1.965 58.181 56.287 -0.118 0.000 0.927 167 K CB -0.380 32.026 32.500 -0.157 0.000 0.713 167 K HN 0.813 nan 8.250 nan 0.000 0.443 168 E N 0.318 120.497 120.200 -0.035 0.000 2.049 168 E HA -0.235 4.116 4.350 0.001 0.000 0.198 168 E C 2.056 178.645 176.600 -0.019 0.000 1.007 168 E CA 1.468 57.854 56.400 -0.024 0.000 0.809 168 E CB -0.138 29.553 29.700 -0.015 0.000 0.749 168 E HN 0.200 nan 8.360 nan 0.000 0.450 169 L N 1.334 122.556 121.223 -0.002 0.000 2.093 169 L HA -0.146 4.194 4.340 0.001 0.000 0.208 169 L C 1.508 178.380 176.870 0.003 0.000 1.085 169 L CA 1.769 56.608 54.840 -0.001 0.000 0.755 169 L CB -0.229 41.839 42.059 0.015 0.000 0.904 169 L HN -0.011 nan 8.230 nan 0.000 0.435 170 D N -1.284 119.143 120.400 0.043 0.000 2.149 170 D HA -0.111 4.530 4.640 0.001 0.000 0.201 170 D C 2.330 178.625 176.300 -0.009 0.000 0.972 170 D CA 1.231 55.275 54.000 0.073 0.000 0.835 170 D CB -0.028 40.911 40.800 0.231 0.000 0.966 170 D HN 0.195 nan 8.370 nan 0.000 0.476 171 V N 0.802 120.691 119.914 -0.042 0.000 2.358 171 V HA -0.192 3.928 4.120 0.001 0.000 0.246 171 V C 2.390 178.393 176.094 -0.150 0.000 1.047 171 V CA 1.598 63.840 62.300 -0.097 0.000 1.035 171 V CB -0.395 31.400 31.823 -0.047 0.000 0.658 171 V HN 0.220 nan 8.190 nan 0.000 0.452 172 E N 0.182 120.324 120.200 -0.096 0.000 2.110 172 E HA -0.242 4.109 4.350 0.001 0.000 0.193 172 E C 2.435 178.953 176.600 -0.137 0.000 0.988 172 E CA 1.225 57.562 56.400 -0.106 0.000 0.804 172 E CB -0.012 29.639 29.700 -0.082 0.000 0.745 172 E HN 0.523 nan 8.360 nan 0.000 0.458 173 R N 0.100 120.532 120.500 -0.114 0.000 2.080 173 R HA -0.138 4.203 4.340 0.001 0.000 0.236 173 R C 2.412 178.626 176.300 -0.142 0.000 1.137 173 R CA 1.549 57.586 56.100 -0.106 0.000 0.943 173 R CB -0.254 30.010 30.300 -0.060 0.000 0.846 173 R HN 0.258 nan 8.270 nan 0.000 0.431 174 I N 0.740 121.192 120.570 -0.196 0.000 2.226 174 I HA -0.248 3.923 4.170 0.001 0.000 0.245 174 I C 2.483 178.333 176.117 -0.446 0.000 1.100 174 I CA 1.341 62.469 61.300 -0.286 0.000 1.374 174 I CB -0.975 36.828 38.000 -0.328 0.000 1.057 174 I HN 0.232 nan 8.210 nan 0.000 0.413 175 R N 0.830 120.976 120.500 -0.589 0.000 2.075 175 R HA -0.159 4.181 4.340 0.001 0.000 0.230 175 R C 2.395 178.613 176.300 -0.137 0.000 1.140 175 R CA 1.573 57.400 56.100 -0.455 0.000 0.928 175 R CB -0.202 29.955 30.300 -0.238 0.000 0.834 175 R HN 0.170 nan 8.270 nan 0.000 0.429 176 M N 0.255 119.788 119.600 -0.112 0.000 2.260 176 M HA -0.213 4.268 4.480 0.001 0.000 0.261 176 M C 2.179 178.463 176.300 -0.027 0.000 1.066 176 M CA 1.507 56.776 55.300 -0.052 0.000 1.082 176 M CB -0.261 32.288 32.600 -0.085 0.000 1.388 176 M HN 0.324 nan 8.290 nan 0.000 0.419 177 I N -1.027 119.511 120.570 -0.053 0.000 2.339 177 I HA -0.203 3.968 4.170 0.001 0.000 0.245 177 I C 2.534 178.652 176.117 0.001 0.000 1.096 177 I CA 0.740 62.026 61.300 -0.024 0.000 1.408 177 I CB -0.278 37.700 38.000 -0.037 0.000 1.092 177 I HN 0.150 nan 8.210 nan 0.000 0.423 178 R N 1.095 121.596 120.500 0.001 0.000 2.120 178 R HA -0.186 4.154 4.340 0.001 0.000 0.234 178 R C 2.007 178.352 176.300 0.075 0.000 1.123 178 R CA 1.424 57.565 56.100 0.068 0.000 0.975 178 R CB -0.400 30.005 30.300 0.175 0.000 0.866 178 R HN 0.342 nan 8.270 nan 0.000 0.446 179 E N -1.418 118.821 120.200 0.064 0.000 2.152 179 E HA -0.046 4.305 4.350 0.001 0.000 0.192 179 E C 0.863 177.491 176.600 0.047 0.000 0.983 179 E CA 1.068 57.505 56.400 0.062 0.000 0.818 179 E CB 0.091 29.826 29.700 0.059 0.000 0.758 179 E HN 0.381 nan 8.360 nan 0.000 0.467 180 A N -0.803 122.041 122.820 0.039 0.000 2.390 180 A HA 0.505 4.826 4.320 0.001 0.000 0.232 180 A C 1.287 178.889 177.584 0.031 0.000 1.233 180 A CA 0.555 52.613 52.037 0.035 0.000 0.907 180 A CB 0.624 19.647 19.000 0.039 0.000 0.967 180 A HN 0.229 nan 8.150 nan 0.000 0.512 181 A N -1.769 121.070 122.820 0.032 0.000 2.530 181 A HA 0.565 4.885 4.320 0.001 0.000 0.214 181 A C 1.064 178.667 177.584 0.032 0.000 1.352 181 A CA 0.933 52.989 52.037 0.030 0.000 1.035 181 A CB -0.004 19.014 19.000 0.029 0.000 1.296 181 A HN 2.069 nan 8.150 nan 0.000 0.563 182 G N -0.449 108.373 108.800 0.037 0.000 2.541 182 G HA2 0.054 4.015 3.960 0.001 0.000 0.686 182 G HA3 0.054 4.015 3.960 0.001 0.000 0.686 182 G C -0.669 174.257 174.900 0.043 0.000 1.286 182 G CA 0.063 45.185 45.100 0.036 0.000 0.894 182 G HN 0.001 nan 8.290 nan 0.000 0.575 183 D N -0.466 119.956 120.400 0.038 0.000 2.398 183 D HA 0.163 4.803 4.640 0.001 0.000 0.210 183 D C 2.367 178.685 176.300 0.030 0.000 1.094 183 D CA 1.141 55.164 54.000 0.040 0.000 0.839 183 D CB 0.511 41.329 40.800 0.032 0.000 0.963 183 D HN 0.549 nan 8.370 nan 0.000 0.506 184 S N -0.140 115.575 115.700 0.026 0.000 2.456 184 S HA 0.092 4.562 4.470 0.001 0.000 0.224 184 S C 1.082 175.698 174.600 0.025 0.000 1.035 184 S CA -0.373 57.840 58.200 0.022 0.000 0.940 184 S CB 0.334 63.545 63.200 0.018 0.000 0.799 184 S HN 0.170 nan 8.310 nan 0.000 0.508 185 I N 3.936 124.524 120.570 0.029 0.000 2.587 185 I HA 0.065 4.236 4.170 0.001 0.000 0.284 185 I C 0.517 176.651 176.117 0.028 0.000 1.134 185 I CA 0.023 61.344 61.300 0.034 0.000 1.410 185 I CB 0.918 38.943 38.000 0.040 0.000 1.392 185 I HN 0.260 nan 8.210 nan 0.000 0.545 186 T N 7.899 122.469 114.554 0.026 0.000 2.870 186 T HA 0.417 4.767 4.350 0.001 0.000 0.300 186 T C -0.560 174.133 174.700 -0.011 0.000 0.989 186 T CA -0.632 61.471 62.100 0.006 0.000 1.139 186 T CB 0.379 69.252 68.868 0.010 0.000 0.920 186 T HN 0.439 nan 8.240 nan 0.000 0.537 187 L N 2.850 124.051 121.223 -0.037 0.000 2.401 187 L HA 0.831 5.172 4.340 0.001 0.000 0.266 187 L C -0.418 176.379 176.870 -0.122 0.000 0.991 187 L CA -1.246 53.561 54.840 -0.054 0.000 0.818 187 L CB 1.914 43.963 42.059 -0.017 0.000 1.321 187 L HN 0.871 nan 8.230 nan 0.000 0.413 188 R N 3.138 123.548 120.500 -0.150 0.000 2.803 188 R HA 0.947 5.287 4.340 0.001 0.000 0.276 188 R C -0.860 175.393 176.300 -0.079 0.000 0.978 188 R CA -0.872 55.097 56.100 -0.219 0.000 0.939 188 R CB 2.169 32.215 30.300 -0.423 0.000 1.179 188 R HN 0.922 nan 8.270 nan 0.000 0.472 189 I N -1.642 118.912 120.570 -0.025 0.000 2.846 189 I HA 0.627 4.797 4.170 0.001 0.000 0.307 189 I C -1.237 174.877 176.117 -0.005 0.000 1.053 189 I CA -0.924 60.376 61.300 0.001 0.000 1.050 189 I CB 2.514 40.540 38.000 0.043 0.000 1.239 189 I HN 0.561 nan 8.210 nan 0.000 0.439 190 D N 2.812 123.174 120.400 -0.063 0.000 2.763 190 D HA 0.530 5.170 4.640 0.001 0.000 0.235 190 D C -0.026 176.138 176.300 -0.226 0.000 1.334 190 D CA -0.363 53.568 54.000 -0.114 0.000 0.950 190 D CB 2.393 43.146 40.800 -0.079 0.000 1.433 190 D HN 0.761 nan 8.370 nan 0.000 0.580 191 A N 3.435 126.037 122.820 -0.365 0.000 2.147 191 A HA 0.113 4.434 4.320 0.001 0.000 0.211 191 A C 0.800 178.150 177.584 -0.390 0.000 1.160 191 A CA 0.044 51.718 52.037 -0.606 0.000 0.781 191 A CB -0.164 18.083 19.000 -1.255 0.000 0.842 191 A HN 0.687 nan 8.150 nan 0.000 0.475 192 N N 0.346 118.902 118.700 -0.241 0.000 2.688 192 N HA -0.231 4.509 4.740 0.001 0.000 0.258 192 N C -0.394 175.036 175.510 -0.133 0.000 1.016 192 N CA 1.287 54.252 53.050 -0.142 0.000 0.747 192 N CB -1.523 36.910 38.487 -0.088 0.000 0.895 192 N HN 0.769 nan 8.380 nan 0.000 0.543 193 Q N -3.854 115.858 119.800 -0.146 0.000 2.481 193 Q HA -0.242 4.099 4.340 0.001 0.000 0.258 193 Q C 1.308 177.243 176.000 -0.109 0.000 0.961 193 Q CA 1.134 56.885 55.803 -0.086 0.000 1.121 193 Q CB -1.825 26.900 28.738 -0.022 0.000 1.503 193 Q HN 0.674 nan 8.270 nan 0.000 0.544 194 G N -0.859 107.782 108.800 -0.264 0.000 2.448 194 G HA2 -0.096 3.864 3.960 0.001 0.000 0.218 194 G HA3 -0.096 3.864 3.960 0.001 0.000 0.218 194 G C 0.099 174.957 174.900 -0.069 0.000 1.135 194 G CA 0.192 45.147 45.100 -0.241 0.000 0.784 194 G HN 0.234 nan 8.290 nan 0.000 0.543 195 W N 1.000 122.310 121.300 0.017 0.000 2.516 195 W HA 0.612 5.272 4.660 0.001 0.000 0.343 195 W C 0.633 177.163 176.519 0.017 0.000 1.094 195 W CA -1.726 55.628 57.345 0.014 0.000 1.250 195 W CB 0.621 30.089 29.460 0.013 0.000 1.308 195 W HN 0.064 nan 8.180 nan 0.000 0.588 196 S N -0.276 115.580 115.700 0.260 0.000 2.614 196 S HA 0.194 4.665 4.470 0.001 0.000 0.265 196 S C 0.840 175.526 174.600 0.143 0.000 1.303 196 S CA -0.622 57.668 58.200 0.150 0.000 1.000 196 S CB 1.121 64.376 63.200 0.093 0.000 0.935 196 S HN 0.256 nan 8.310 nan 0.000 0.551 197 V N 1.115 121.087 119.914 0.097 0.000 2.317 197 V HA -0.193 3.928 4.120 0.001 0.000 0.251 197 V C 2.791 178.911 176.094 0.043 0.000 1.065 197 V CA 2.576 64.921 62.300 0.076 0.000 1.049 197 V CB -1.339 30.512 31.823 0.047 0.000 0.651 197 V HN 0.948 nan 8.190 nan 0.000 0.450 198 E N 0.476 120.690 120.200 0.023 0.000 2.005 198 E HA -0.185 4.165 4.350 0.001 0.000 0.198 198 E C 2.346 178.911 176.600 -0.058 0.000 1.010 198 E CA 2.182 58.575 56.400 -0.012 0.000 0.825 198 E CB -0.791 28.903 29.700 -0.009 0.000 0.769 198 E HN 0.590 nan 8.360 nan 0.000 0.456 199 T N 0.719 115.234 114.554 -0.065 0.000 2.778 199 T HA -0.243 4.107 4.350 0.001 0.000 0.269 199 T C 1.745 176.205 174.700 -0.400 0.000 1.050 199 T CA 1.425 63.409 62.100 -0.193 0.000 1.137 199 T CB -0.519 68.269 68.868 -0.133 0.000 0.860 199 T HN 0.332 nan 8.240 nan 0.000 0.468 200 A N 1.384 124.089 122.820 -0.191 0.000 1.845 200 A HA -0.044 4.276 4.320 0.001 0.000 0.215 200 A C 2.293 179.734 177.584 -0.239 0.000 1.195 200 A CA 1.418 53.350 52.037 -0.175 0.000 0.616 200 A CB -0.800 18.338 19.000 0.230 0.000 0.832 200 A HN 0.527 nan 8.150 nan 0.000 0.443 201 I N -0.348 120.157 120.570 -0.108 0.000 2.226 201 I HA -0.280 3.891 4.170 0.001 0.000 0.245 201 I C 2.505 178.544 176.117 -0.130 0.000 1.100 201 I CA 1.755 63.004 61.300 -0.085 0.000 1.374 201 I CB -0.577 37.399 38.000 -0.040 0.000 1.057 201 I HN 0.436 nan 8.210 nan 0.000 0.413 202 E N 0.333 120.437 120.200 -0.160 0.000 2.077 202 E HA -0.177 4.173 4.350 0.001 0.000 0.193 202 E C 2.142 178.614 176.600 -0.212 0.000 0.989 202 E CA 1.831 58.136 56.400 -0.157 0.000 0.800 202 E CB -0.170 29.444 29.700 -0.144 0.000 0.746 202 E HN 0.456 nan 8.360 nan 0.000 0.452 203 T N 1.175 115.502 114.554 -0.378 0.000 2.904 203 T HA -0.005 4.345 4.350 0.001 0.000 0.267 203 T C 1.864 176.375 174.700 -0.314 0.000 1.059 203 T CA 0.519 62.348 62.100 -0.452 0.000 1.137 203 T CB 0.026 68.338 68.868 -0.928 0.000 0.879 203 T HN 0.067 nan 8.240 nan 0.000 0.467 204 L N 1.296 122.353 121.223 -0.277 0.000 2.179 204 L HA -0.035 4.306 4.340 0.001 0.000 0.208 204 L C 2.943 179.790 176.870 -0.039 0.000 1.096 204 L CA 1.266 56.046 54.840 -0.099 0.000 0.779 204 L CB -0.693 41.349 42.059 -0.028 0.000 0.922 204 L HN 0.424 nan 8.230 nan 0.000 0.443 205 T N -2.804 111.717 114.554 -0.056 0.000 2.942 205 T HA -0.089 4.262 4.350 0.001 0.000 0.265 205 T C 1.809 176.499 174.700 -0.017 0.000 1.062 205 T CA 0.471 62.554 62.100 -0.029 0.000 1.139 205 T CB -0.300 68.548 68.868 -0.033 0.000 0.883 205 T HN 0.173 nan 8.240 nan 0.000 0.468 206 L N -0.062 121.143 121.223 -0.029 0.000 2.362 206 L HA 0.218 4.558 4.340 0.001 0.000 0.219 206 L C 2.124 179.052 176.870 0.097 0.000 1.134 206 L CA 0.783 55.629 54.840 0.009 0.000 0.807 206 L CB -0.192 41.854 42.059 -0.022 0.000 0.927 206 L HN 0.307 nan 8.230 nan 0.000 0.447 207 L N -1.560 119.717 121.223 0.090 0.000 2.556 207 L HA -0.021 4.320 4.340 0.001 0.000 0.226 207 L C 2.237 179.226 176.870 0.198 0.000 1.089 207 L CA 0.116 55.078 54.840 0.204 0.000 0.864 207 L CB -0.127 42.000 42.059 0.113 0.000 1.067 207 L HN 0.214 nan 8.230 nan 0.000 0.477 208 E N 1.523 121.773 120.200 0.085 0.000 2.114 208 E HA -0.259 4.092 4.350 0.001 0.000 0.199 208 E C -0.611 175.995 176.600 0.009 0.000 1.008 208 E CA 1.801 58.227 56.400 0.043 0.000 0.810 208 E CB -0.583 29.124 29.700 0.012 0.000 0.739 208 E HN 0.282 nan 8.360 nan 0.000 0.456 209 P HA -0.184 nan 4.420 nan 0.000 0.217 209 P C 0.323 177.476 177.300 -0.245 0.000 1.151 209 P CA 1.414 64.384 63.100 -0.217 0.000 0.849 209 P CB -0.212 31.242 31.700 -0.411 0.000 0.787 210 Y N -2.059 118.237 120.300 -0.006 0.000 2.553 210 Y HA 0.099 4.650 4.550 0.001 0.000 0.303 210 Y C 0.642 176.538 175.900 -0.006 0.000 1.194 210 Y CA -0.024 58.074 58.100 -0.004 0.000 1.305 210 Y CB -1.298 37.161 38.460 -0.001 0.000 1.045 210 Y HN -0.042 nan 8.280 nan 0.000 0.514 211 N N 1.193 119.943 118.700 0.084 0.000 2.610 211 N HA -0.219 4.522 4.740 0.001 0.000 0.271 211 N C -0.980 174.556 175.510 0.043 0.000 1.146 211 N CA 0.500 53.578 53.050 0.046 0.000 0.711 211 N CB -1.258 37.245 38.487 0.027 0.000 0.883 211 N HN 0.535 nan 8.380 nan 0.000 0.548 212 I N -1.048 119.545 120.570 0.039 0.000 2.437 212 I HA 0.404 4.575 4.170 0.001 0.000 0.298 212 I C 1.396 177.483 176.117 -0.051 0.000 0.984 212 I CA -0.487 60.814 61.300 0.000 0.000 1.214 212 I CB 1.715 39.730 38.000 0.026 0.000 1.365 212 I HN 0.414 nan 8.210 nan 0.000 0.469 213 Q N 2.953 122.660 119.800 -0.155 0.000 2.049 213 Q HA -0.024 4.317 4.340 0.001 0.000 0.198 213 Q C -0.596 175.259 176.000 -0.241 0.000 0.971 213 Q CA 1.770 57.422 55.803 -0.251 0.000 0.833 213 Q CB 0.057 28.531 28.738 -0.440 0.000 0.896 213 Q HN 0.951 nan 8.270 nan 0.000 0.434 214 H N -3.682 115.327 119.070 -0.103 0.000 2.987 214 H HA 0.387 4.943 4.556 0.001 0.000 0.316 214 H C -1.871 173.426 175.328 -0.052 0.000 1.380 214 H CA -1.487 54.509 56.048 -0.087 0.000 1.160 214 H CB 0.590 30.260 29.762 -0.155 0.000 1.865 214 H HN 0.096 nan 8.280 nan 0.000 0.521 215 C N 1.807 121.226 119.300 0.199 0.000 2.345 215 C HA 0.548 5.009 4.460 0.001 0.000 0.323 215 C C -0.366 174.672 174.990 0.081 0.000 1.276 215 C CA -0.217 58.887 59.018 0.144 0.000 1.543 215 C CB -0.155 27.689 27.740 0.173 0.000 2.211 215 C HN 0.851 nan 8.230 nan 0.000 0.493 216 E N 2.570 122.788 120.200 0.031 0.000 2.259 216 E HA 0.249 4.600 4.350 0.001 0.000 0.281 216 E C -0.159 176.409 176.600 -0.055 0.000 1.027 216 E CA 0.139 56.522 56.400 -0.029 0.000 0.838 216 E CB 0.741 30.410 29.700 -0.051 0.000 1.066 216 E HN 0.760 nan 8.360 nan 0.000 0.401 217 E N 2.867 123.050 120.200 -0.028 0.000 2.272 217 E HA -0.195 4.156 4.350 0.001 0.000 0.160 217 E C -1.908 174.644 176.600 -0.079 0.000 1.627 217 E CA -0.003 56.379 56.400 -0.031 0.000 0.641 217 E CB -0.121 29.551 29.700 -0.047 0.000 1.060 217 E HN 0.334 nan 8.360 nan 0.000 0.324 218 P HA -0.080 nan 4.420 nan 0.000 0.219 218 P C 0.602 177.931 177.300 0.049 0.000 1.150 218 P CA 1.529 64.636 63.100 0.012 0.000 0.814 218 P CB 0.108 31.997 31.700 0.314 0.000 0.787 219 V N -4.313 115.651 119.914 0.083 0.000 3.155 219 V HA 0.608 4.729 4.120 0.001 0.000 0.313 219 V C 0.234 176.365 176.094 0.062 0.000 1.162 219 V CA -1.418 60.939 62.300 0.095 0.000 1.048 219 V CB 1.049 32.950 31.823 0.131 0.000 1.092 219 V HN -0.004 nan 8.190 nan 0.000 0.447 220 S N 1.079 116.818 115.700 0.065 0.000 2.599 220 S HA -0.009 4.462 4.470 0.001 0.000 0.303 220 S C 1.502 176.155 174.600 0.088 0.000 1.267 220 S CA 0.687 58.924 58.200 0.063 0.000 1.055 220 S CB 0.194 63.432 63.200 0.064 0.000 0.790 220 S HN 1.100 nan 8.310 nan 0.000 0.500 221 R N 3.875 124.425 120.500 0.083 0.000 2.193 221 R HA -0.083 4.258 4.340 0.001 0.000 0.229 221 R C 1.021 177.431 176.300 0.183 0.000 1.110 221 R CA 1.392 57.558 56.100 0.110 0.000 0.988 221 R CB -0.607 29.731 30.300 0.064 0.000 0.871 221 R HN 0.557 nan 8.270 nan 0.000 0.458 222 N N 1.058 119.845 118.700 0.145 0.000 2.459 222 N HA -0.011 4.730 4.740 0.001 0.000 0.181 222 N C 1.083 176.674 175.510 0.135 0.000 1.046 222 N CA 0.789 53.935 53.050 0.159 0.000 0.904 222 N CB 0.147 38.692 38.487 0.097 0.000 0.964 222 N HN 0.314 nan 8.380 nan 0.000 0.444 223 L N 1.345 122.634 121.223 0.109 0.000 2.848 223 L HA 0.133 4.474 4.340 0.001 0.000 0.240 223 L C 1.217 178.100 176.870 0.023 0.000 1.232 223 L CA -0.308 54.550 54.840 0.030 0.000 1.031 223 L CB -0.422 41.663 42.059 0.043 0.000 1.338 223 L HN 0.150 nan 8.230 nan 0.000 0.509 224 Y N -0.992 119.335 120.300 0.045 0.000 2.384 224 Y HA -0.237 4.313 4.550 0.001 0.000 0.289 224 Y C 2.440 178.371 175.900 0.051 0.000 1.152 224 Y CA 1.316 59.446 58.100 0.050 0.000 1.258 224 Y CB -1.248 37.241 38.460 0.049 0.000 0.979 224 Y HN 0.280 nan 8.280 nan 0.000 0.549 225 T N -1.993 112.190 114.554 -0.618 0.000 2.962 225 T HA 0.050 4.401 4.350 0.001 0.000 0.270 225 T C 1.799 176.415 174.700 -0.141 0.000 1.088 225 T CA 0.763 62.607 62.100 -0.427 0.000 1.127 225 T CB -0.599 67.988 68.868 -0.469 0.000 0.883 225 T HN 0.498 nan 8.240 nan 0.000 0.493 226 A N 0.495 123.264 122.820 -0.084 0.000 2.238 226 A HA 0.472 4.792 4.320 0.001 0.000 0.208 226 A C 2.148 179.749 177.584 0.028 0.000 1.177 226 A CA -0.040 51.987 52.037 -0.016 0.000 0.804 226 A CB -0.730 18.270 19.000 -0.001 0.000 0.823 226 A HN 0.529 nan 8.150 nan 0.000 0.482 227 L N -0.257 120.997 121.223 0.051 0.000 2.027 227 L HA -0.095 4.246 4.340 0.001 0.000 0.206 227 L C -0.491 176.421 176.870 0.069 0.000 1.074 227 L CA 1.402 56.293 54.840 0.085 0.000 0.745 227 L CB -1.252 40.887 42.059 0.133 0.000 0.898 227 L HN 0.215 nan 8.230 nan 0.000 0.433 228 P HA -0.228 nan 4.420 nan 0.000 0.216 228 P C 1.395 178.717 177.300 0.037 0.000 1.153 228 P CA 1.421 64.550 63.100 0.049 0.000 0.858 228 P CB -0.025 31.701 31.700 0.043 0.000 0.789 229 K N -0.145 120.272 120.400 0.029 0.000 2.063 229 K HA -0.147 4.173 4.320 0.001 0.000 0.208 229 K C 1.990 178.607 176.600 0.028 0.000 1.048 229 K CA 1.438 57.738 56.287 0.022 0.000 0.928 229 K CB -0.542 31.967 32.500 0.015 0.000 0.713 229 K HN 0.083 nan 8.250 nan 0.000 0.442 230 I N 0.354 120.948 120.570 0.040 0.000 2.353 230 I HA -0.227 3.943 4.170 0.001 0.000 0.248 230 I C 2.711 178.856 176.117 0.047 0.000 1.119 230 I CA 0.810 62.138 61.300 0.047 0.000 1.417 230 I CB -0.279 37.765 38.000 0.073 0.000 1.078 230 I HN 0.226 nan 8.210 nan 0.000 0.421 231 R N 1.101 121.630 120.500 0.049 0.000 2.105 231 R HA -0.223 4.118 4.340 0.001 0.000 0.239 231 R C 2.138 178.458 176.300 0.032 0.000 1.135 231 R CA 1.737 57.863 56.100 0.044 0.000 0.967 231 R CB -0.072 30.255 30.300 0.044 0.000 0.861 231 R HN 0.453 nan 8.270 nan 0.000 0.442 232 Q N -1.073 118.743 119.800 0.027 0.000 2.331 232 Q HA 0.052 4.393 4.340 0.001 0.000 0.203 232 Q C 1.682 177.691 176.000 0.015 0.000 0.944 232 Q CA 1.014 56.829 55.803 0.019 0.000 0.892 232 Q CB 0.363 29.111 28.738 0.017 0.000 0.983 232 Q HN 0.380 nan 8.270 nan 0.000 0.482 233 A N -0.561 122.269 122.820 0.015 0.000 2.178 233 A HA 0.082 4.403 4.320 0.001 0.000 0.211 233 A C 0.489 178.078 177.584 0.008 0.000 1.157 233 A CA 0.048 52.090 52.037 0.008 0.000 0.780 233 A CB 0.285 19.288 19.000 0.005 0.000 0.828 233 A HN 0.311 nan 8.150 nan 0.000 0.476 234 C N -1.539 117.771 119.300 0.017 0.000 2.455 234 C HA 0.595 5.055 4.460 0.001 0.000 0.320 234 C C 1.479 176.483 174.990 0.023 0.000 1.226 234 C CA -0.727 58.303 59.018 0.019 0.000 1.569 234 C CB 1.581 29.340 27.740 0.031 0.000 2.200 234 C HN 0.629 nan 8.230 nan 0.000 0.491 235 R N 1.366 121.878 120.500 0.020 0.000 2.075 235 R HA 0.236 4.577 4.340 0.001 0.000 0.226 235 R C 0.502 176.821 176.300 0.031 0.000 1.114 235 R CA 0.864 56.976 56.100 0.020 0.000 0.972 235 R CB -0.315 29.993 30.300 0.013 0.000 0.869 235 R HN 0.776 nan 8.270 nan 0.000 0.437 236 I N 3.251 123.844 120.570 0.039 0.000 2.741 236 I HA -0.012 4.159 4.170 0.001 0.000 0.288 236 I C -1.910 174.245 176.117 0.064 0.000 1.192 236 I CA -1.416 59.916 61.300 0.053 0.000 1.426 236 I CB 0.410 38.451 38.000 0.068 0.000 1.367 236 I HN 0.075 nan 8.210 nan 0.000 0.563 237 P HA 0.224 nan 4.420 nan 0.000 0.275 237 P C -0.677 176.672 177.300 0.081 0.000 1.228 237 P CA -0.260 62.881 63.100 0.069 0.000 0.786 237 P CB 0.584 32.329 31.700 0.075 0.000 0.927 238 I N -0.539 120.064 120.570 0.056 0.000 2.412 238 I HA 0.645 4.816 4.170 0.001 0.000 0.296 238 I C -0.479 175.642 176.117 0.006 0.000 0.987 238 I CA -1.215 60.118 61.300 0.055 0.000 1.180 238 I CB 1.853 39.900 38.000 0.079 0.000 1.340 238 I HN 0.214 nan 8.210 nan 0.000 0.455 239 M N 5.859 125.443 119.600 -0.027 0.000 2.181 239 M HA 0.686 5.166 4.480 0.001 0.000 0.323 239 M C -0.627 175.679 176.300 0.010 0.000 1.004 239 M CA -0.478 54.779 55.300 -0.073 0.000 0.941 239 M CB 1.540 33.974 32.600 -0.278 0.000 1.579 239 M HN 0.909 nan 8.290 nan 0.000 0.427 240 A N 3.794 126.677 122.820 0.104 0.000 2.409 240 A HA 0.267 4.588 4.320 0.001 0.000 0.267 240 A C -0.183 177.430 177.584 0.050 0.000 1.127 240 A CA -0.280 51.824 52.037 0.111 0.000 0.795 240 A CB 0.252 19.371 19.000 0.198 0.000 1.061 240 A HN 0.976 nan 8.150 nan 0.000 0.502 241 D N 1.276 121.673 120.400 -0.006 0.000 2.949 241 D HA 0.017 4.658 4.640 0.001 0.000 0.247 241 D C 1.380 177.650 176.300 -0.050 0.000 1.552 241 D CA 0.515 54.487 54.000 -0.046 0.000 1.231 241 D CB -0.071 40.685 40.800 -0.072 0.000 0.990 241 D HN 0.508 nan 8.370 nan 0.000 0.270 242 E N 0.253 120.431 120.200 -0.036 0.000 2.160 242 E HA -0.070 4.281 4.350 0.001 0.000 0.195 242 E C 2.025 178.606 176.600 -0.031 0.000 0.991 242 E CA 1.064 57.450 56.400 -0.023 0.000 0.810 242 E CB -0.110 29.586 29.700 -0.007 0.000 0.742 242 E HN 0.044 nan 8.360 nan 0.000 0.466 243 S N -0.769 114.916 115.700 -0.025 0.000 2.481 243 S HA -0.048 4.423 4.470 0.001 0.000 0.231 243 S C 0.684 175.210 174.600 -0.122 0.000 0.996 243 S CA 0.345 58.519 58.200 -0.044 0.000 0.942 243 S CB 0.018 63.234 63.200 0.028 0.000 0.768 243 S HN 0.345 nan 8.310 nan 0.000 0.520 244 C N 1.074 120.292 119.300 -0.137 0.000 2.409 244 C HA 0.551 5.012 4.460 0.001 0.000 0.297 244 C C 1.309 176.180 174.990 -0.198 0.000 1.083 244 C CA -0.981 57.883 59.018 -0.257 0.000 1.515 244 C CB -1.562 25.898 27.740 -0.468 0.000 1.869 244 C HN 0.590 nan 8.230 nan 0.000 0.413 245 C N 3.306 122.520 119.300 -0.144 0.000 2.598 245 C HA 0.254 4.715 4.460 0.001 0.000 0.291 245 C C 1.198 176.144 174.990 -0.073 0.000 1.437 245 C CA 0.392 59.365 59.018 -0.076 0.000 1.864 245 C CB -0.979 26.741 27.740 -0.034 0.000 2.068 245 C HN 0.959 nan 8.230 nan 0.000 0.618 246 N N 0.538 119.202 118.700 -0.060 0.000 2.813 246 N HA 0.258 4.998 4.740 0.001 0.000 0.320 246 N C 0.646 176.096 175.510 -0.099 0.000 1.315 246 N CA 0.276 53.303 53.050 -0.037 0.000 0.871 246 N CB 0.104 38.630 38.487 0.066 0.000 1.241 246 N HN 0.197 nan 8.380 nan 0.000 0.602 247 S N -1.217 114.401 115.700 -0.137 0.000 2.387 247 S HA -0.058 4.413 4.470 0.001 0.000 0.226 247 S C 1.470 175.919 174.600 -0.251 0.000 1.026 247 S CA 0.451 58.508 58.200 -0.238 0.000 0.972 247 S CB -0.935 62.076 63.200 -0.315 0.000 0.814 247 S HN 0.444 nan 8.310 nan 0.000 0.477 248 F N 2.955 122.876 119.950 -0.050 0.000 2.095 248 F HA -0.056 4.471 4.527 0.001 0.000 0.298 248 F C 2.454 178.210 175.800 -0.075 0.000 1.104 248 F CA 1.419 59.395 58.000 -0.040 0.000 1.232 248 F CB -0.821 38.165 39.000 -0.024 0.000 0.987 248 F HN 0.154 nan 8.300 nan 0.000 0.475 249 D N 0.294 120.729 120.400 0.058 0.000 2.123 249 D HA -0.193 4.448 4.640 0.001 0.000 0.196 249 D C 2.354 178.574 176.300 -0.134 0.000 0.992 249 D CA 1.573 55.516 54.000 -0.094 0.000 0.833 249 D CB -0.729 39.980 40.800 -0.151 0.000 0.954 249 D HN 0.265 nan 8.370 nan 0.000 0.455 250 A N 0.957 123.661 122.820 -0.193 0.000 1.858 250 A HA -0.239 4.082 4.320 0.001 0.000 0.216 250 A C 2.161 179.781 177.584 0.061 0.000 1.190 250 A CA 1.993 53.898 52.037 -0.219 0.000 0.617 250 A CB -0.766 18.058 19.000 -0.293 0.000 0.827 250 A HN 0.287 nan 8.150 nan 0.000 0.443 251 E N -0.552 119.664 120.200 0.026 0.000 2.070 251 E HA -0.274 4.076 4.350 0.001 0.000 0.197 251 E C 2.302 178.958 176.600 0.095 0.000 1.004 251 E CA 1.548 57.986 56.400 0.063 0.000 0.805 251 E CB -0.147 29.570 29.700 0.029 0.000 0.744 251 E HN 0.561 nan 8.360 nan 0.000 0.451 252 R N -0.023 120.528 120.500 0.085 0.000 2.073 252 R HA -0.118 4.223 4.340 0.001 0.000 0.234 252 R C 2.568 178.951 176.300 0.139 0.000 1.134 252 R CA 1.402 57.564 56.100 0.104 0.000 0.952 252 R CB -0.209 30.129 30.300 0.063 0.000 0.850 252 R HN 0.256 nan 8.270 nan 0.000 0.433 253 L N 0.218 121.518 121.223 0.129 0.000 2.083 253 L HA -0.194 4.147 4.340 0.001 0.000 0.209 253 L C 2.339 179.328 176.870 0.200 0.000 1.083 253 L CA 1.170 56.130 54.840 0.200 0.000 0.752 253 L CB -0.308 41.900 42.059 0.248 0.000 0.899 253 L HN 0.273 nan 8.230 nan 0.000 0.433 254 I N -0.625 120.066 120.570 0.200 0.000 2.202 254 I HA -0.322 3.849 4.170 0.001 0.000 0.242 254 I C 2.652 178.829 176.117 0.101 0.000 1.091 254 I CA 1.205 62.586 61.300 0.135 0.000 1.368 254 I CB -0.211 37.868 38.000 0.132 0.000 1.058 254 I HN 0.313 nan 8.210 nan 0.000 0.410 255 Q N 1.073 120.936 119.800 0.106 0.000 2.197 255 Q HA -0.202 4.138 4.340 0.001 0.000 0.207 255 Q C 1.825 177.877 176.000 0.087 0.000 0.984 255 Q CA 1.725 57.581 55.803 0.090 0.000 0.869 255 Q CB -0.080 28.716 28.738 0.096 0.000 0.906 255 Q HN 0.767 nan 8.270 nan 0.000 0.426 256 I N -3.312 117.322 120.570 0.106 0.000 3.941 256 I HA 0.218 4.388 4.170 0.001 0.000 0.335 256 I C -0.659 175.508 176.117 0.084 0.000 1.402 256 I CA -0.370 60.986 61.300 0.094 0.000 1.112 256 I CB 0.112 38.180 38.000 0.113 0.000 1.043 256 I HN 0.044 nan 8.210 nan 0.000 0.395 257 Q N 1.358 121.206 119.800 0.079 0.000 2.447 257 Q HA -0.241 4.100 4.340 0.001 0.000 0.348 257 Q C 1.222 177.265 176.000 0.071 0.000 1.421 257 Q CA 0.424 56.264 55.803 0.061 0.000 0.978 257 Q CB -0.888 27.876 28.738 0.042 0.000 1.191 257 Q HN 0.817 nan 8.270 nan 0.000 0.371 258 A N -0.731 122.151 122.820 0.103 0.000 2.021 258 A HA 0.167 4.487 4.320 0.001 0.000 0.216 258 A C 0.904 178.548 177.584 0.099 0.000 1.163 258 A CA 1.236 53.346 52.037 0.122 0.000 0.676 258 A CB 0.319 19.434 19.000 0.192 0.000 0.818 258 A HN 0.947 nan 8.150 nan 0.000 0.453 259 C N -3.743 115.601 119.300 0.073 0.000 3.288 259 C HA 0.643 5.104 4.460 0.001 0.000 0.318 259 C C 0.228 175.197 174.990 -0.034 0.000 1.356 259 C CA -0.512 58.531 59.018 0.041 0.000 1.359 259 C CB 0.896 28.686 27.740 0.084 0.000 1.688 259 C HN 0.343 nan 8.230 nan 0.000 0.467 260 D N 0.893 121.267 120.400 -0.043 0.000 2.240 260 D HA 0.097 4.738 4.640 0.001 0.000 0.206 260 D C 0.768 176.979 176.300 -0.149 0.000 0.963 260 D CA 1.463 55.422 54.000 -0.069 0.000 0.863 260 D CB 0.455 41.245 40.800 -0.017 0.000 0.973 260 D HN 0.869 nan 8.370 nan 0.000 0.501 261 S N -0.515 115.078 115.700 -0.177 0.000 2.570 261 S HA 0.556 5.027 4.470 0.001 0.000 0.270 261 S C -1.026 173.488 174.600 -0.143 0.000 1.149 261 S CA -0.953 57.108 58.200 -0.232 0.000 0.837 261 S CB 1.626 64.746 63.200 -0.133 0.000 1.124 261 S HN -0.159 nan 8.310 nan 0.000 0.465 262 F N 1.743 121.656 119.950 -0.061 0.000 2.458 262 F HA 0.578 5.105 4.527 0.001 0.000 0.330 262 F C 0.584 176.331 175.800 -0.088 0.000 1.082 262 F CA -1.571 56.390 58.000 -0.065 0.000 0.995 262 F CB 1.252 40.227 39.000 -0.042 0.000 1.170 262 F HN 0.670 nan 8.300 nan 0.000 0.478 263 N N 2.970 121.744 118.700 0.123 0.000 2.501 263 N HA 0.216 4.957 4.740 0.001 0.000 0.245 263 N C -1.463 174.051 175.510 0.007 0.000 0.974 263 N CA -0.417 52.644 53.050 0.020 0.000 0.941 263 N CB 0.696 39.155 38.487 -0.048 0.000 1.122 263 N HN 0.553 nan 8.380 nan 0.000 0.507 264 L N 3.750 124.994 121.223 0.035 0.000 2.281 264 L HA 0.423 4.764 4.340 0.001 0.000 0.285 264 L C -0.489 176.398 176.870 0.029 0.000 1.074 264 L CA 0.167 55.020 54.840 0.022 0.000 0.817 264 L CB 0.242 42.333 42.059 0.053 0.000 1.168 264 L HN 0.360 nan 8.230 nan 0.000 0.434 265 K N 5.523 125.932 120.400 0.015 0.000 2.443 265 K HA 0.333 4.654 4.320 0.001 0.000 0.252 265 K C 0.584 177.225 176.600 0.068 0.000 0.933 265 K CA -0.731 55.576 56.287 0.034 0.000 0.792 265 K CB 2.160 34.668 32.500 0.013 0.000 1.185 265 K HN 0.582 nan 8.250 nan 0.000 0.425 266 L N 0.857 122.110 121.223 0.050 0.000 2.079 266 L HA -0.240 4.100 4.340 0.001 0.000 0.210 266 L C 2.210 179.133 176.870 0.090 0.000 1.081 266 L CA 1.663 56.531 54.840 0.047 0.000 0.752 266 L CB -0.586 41.479 42.059 0.010 0.000 0.896 266 L HN 0.736 nan 8.230 nan 0.000 0.433 267 S N -0.190 115.604 115.700 0.156 0.000 2.399 267 S HA -0.193 4.277 4.470 0.001 0.000 0.231 267 S C 1.864 176.597 174.600 0.221 0.000 1.022 267 S CA 0.976 59.288 58.200 0.187 0.000 0.983 267 S CB -0.284 63.085 63.200 0.282 0.000 0.803 267 S HN 0.431 nan 8.310 nan 0.000 0.480 268 K N 1.679 122.225 120.400 0.244 0.000 2.103 268 K HA 0.036 4.356 4.320 0.001 0.000 0.204 268 K C 2.129 178.774 176.600 0.075 0.000 1.052 268 K CA 1.351 57.733 56.287 0.159 0.000 0.945 268 K CB -0.231 32.337 32.500 0.113 0.000 0.722 268 K HN 0.593 nan 8.250 nan 0.000 0.443 269 S N 0.056 115.791 115.700 0.058 0.000 2.631 269 S HA 0.318 4.788 4.470 0.001 0.000 0.217 269 S C 0.884 175.509 174.600 0.042 0.000 0.958 269 S CA 0.175 58.393 58.200 0.029 0.000 0.920 269 S CB 0.377 63.582 63.200 0.008 0.000 0.776 269 S HN 0.287 nan 8.310 nan 0.000 0.517 270 A N -0.354 122.499 122.820 0.055 0.000 2.860 270 A HA 0.245 4.566 4.320 0.001 0.000 0.267 270 A C 1.159 178.791 177.584 0.079 0.000 1.421 270 A CA 0.751 52.822 52.037 0.057 0.000 0.831 270 A CB -1.863 17.159 19.000 0.037 0.000 1.041 270 A HN 2.284 nan 8.150 nan 0.000 0.623 271 G N -2.625 106.222 108.800 0.078 0.000 2.331 271 G HA2 0.258 4.219 3.960 0.001 0.000 0.402 271 G HA3 0.258 4.219 3.960 0.001 0.000 0.402 271 G C 0.363 175.296 174.900 0.056 0.000 1.275 271 G CA -0.221 44.935 45.100 0.093 0.000 1.003 271 G HN 0.832 nan 8.290 nan 0.000 0.500 272 I N 0.704 121.290 120.570 0.028 0.000 2.333 272 I HA -0.076 4.095 4.170 0.001 0.000 0.246 272 I C 3.072 179.168 176.117 -0.035 0.000 1.106 272 I CA 1.963 63.188 61.300 -0.126 0.000 1.411 272 I CB -0.580 37.085 38.000 -0.559 0.000 1.082 272 I HN 0.683 nan 8.210 nan 0.000 0.420 273 T N 0.632 115.283 114.554 0.161 0.000 2.592 273 T HA -0.305 4.045 4.350 0.001 0.000 0.267 273 T C 1.687 176.434 174.700 0.078 0.000 1.060 273 T CA 2.407 64.626 62.100 0.198 0.000 1.167 273 T CB -0.548 68.454 68.868 0.224 0.000 0.863 273 T HN 0.299 nan 8.240 nan 0.000 0.431 274 N N 0.652 119.385 118.700 0.054 0.000 2.354 274 N HA 0.140 4.881 4.740 0.001 0.000 0.179 274 N C 1.887 177.389 175.510 -0.014 0.000 1.021 274 N CA 0.843 53.898 53.050 0.009 0.000 0.887 274 N CB -0.349 38.144 38.487 0.010 0.000 0.974 274 N HN 0.376 nan 8.380 nan 0.000 0.437 275 A N 0.649 123.466 122.820 -0.006 0.000 1.940 275 A HA -0.127 4.193 4.320 0.001 0.000 0.219 275 A C 2.113 179.689 177.584 -0.014 0.000 1.176 275 A CA 1.054 53.083 52.037 -0.013 0.000 0.631 275 A CB -0.803 18.192 19.000 -0.009 0.000 0.814 275 A HN 0.354 nan 8.150 nan 0.000 0.446 276 L N -0.464 120.750 121.223 -0.016 0.000 2.012 276 L HA -0.239 4.101 4.340 0.001 0.000 0.210 276 L C 2.453 179.314 176.870 -0.014 0.000 1.073 276 L CA 1.425 56.258 54.840 -0.012 0.000 0.748 276 L CB -0.809 41.245 42.059 -0.008 0.000 0.891 276 L HN 0.390 nan 8.230 nan 0.000 0.431 277 N N 0.564 119.248 118.700 -0.026 0.000 2.036 277 N HA -0.194 4.547 4.740 0.001 0.000 0.195 277 N C 1.896 177.380 175.510 -0.042 0.000 1.037 277 N CA 1.561 54.582 53.050 -0.048 0.000 0.855 277 N CB -0.330 38.105 38.487 -0.086 0.000 1.033 277 N HN 0.319 nan 8.380 nan 0.000 0.423 278 I N 0.960 121.502 120.570 -0.046 0.000 2.194 278 I HA -0.269 3.902 4.170 0.001 0.000 0.246 278 I C 2.075 178.223 176.117 0.052 0.000 1.093 278 I CA 0.973 62.258 61.300 -0.026 0.000 1.355 278 I CB -0.291 37.665 38.000 -0.074 0.000 1.046 278 I HN 0.071 nan 8.210 nan 0.000 0.413 279 I N 0.503 121.094 120.570 0.035 0.000 2.179 279 I HA -0.322 3.849 4.170 0.001 0.000 0.242 279 I C 2.792 178.923 176.117 0.023 0.000 1.088 279 I CA 1.413 62.740 61.300 0.044 0.000 1.357 279 I CB -0.360 37.657 38.000 0.027 0.000 1.051 279 I HN 0.179 nan 8.210 nan 0.000 0.409 280 R N 1.450 121.952 120.500 0.003 0.000 2.103 280 R HA -0.184 4.156 4.340 0.001 0.000 0.242 280 R C 2.155 178.445 176.300 -0.016 0.000 1.142 280 R CA 1.741 57.832 56.100 -0.014 0.000 0.960 280 R CB -0.604 29.683 30.300 -0.021 0.000 0.858 280 R HN 0.293 nan 8.270 nan 0.000 0.439 281 L N -0.037 121.191 121.223 0.009 0.000 2.017 281 L HA -0.127 4.214 4.340 0.001 0.000 0.208 281 L C 2.678 179.568 176.870 0.034 0.000 1.073 281 L CA 1.427 56.284 54.840 0.029 0.000 0.745 281 L CB -0.769 41.329 42.059 0.066 0.000 0.894 281 L HN 0.415 nan 8.230 nan 0.000 0.432 282 A N -0.139 122.729 122.820 0.081 0.000 1.908 282 A HA -0.244 4.077 4.320 0.001 0.000 0.218 282 A C 2.149 179.684 177.584 -0.082 0.000 1.181 282 A CA 1.828 53.869 52.037 0.006 0.000 0.627 282 A CB -0.472 18.570 19.000 0.069 0.000 0.818 282 A HN 0.465 nan 8.150 nan 0.000 0.445 283 E N -0.469 119.685 120.200 -0.077 0.000 2.038 283 E HA -0.250 4.100 4.350 0.001 0.000 0.195 283 E C 2.237 178.670 176.600 -0.278 0.000 1.000 283 E CA 1.558 57.873 56.400 -0.140 0.000 0.803 283 E CB -0.236 29.409 29.700 -0.091 0.000 0.750 283 E HN 0.736 nan 8.360 nan 0.000 0.448 284 Q N -0.534 119.146 119.800 -0.200 0.000 2.368 284 Q HA -0.083 4.258 4.340 0.001 0.000 0.210 284 Q C 1.177 177.017 176.000 -0.266 0.000 0.982 284 Q CA 1.063 56.732 55.803 -0.223 0.000 0.884 284 Q CB 0.147 28.827 28.738 -0.098 0.000 0.933 284 Q HN 0.162 nan 8.270 nan 0.000 0.460 285 A N -0.451 122.242 122.820 -0.212 0.000 2.535 285 A HA 0.091 4.412 4.320 0.001 0.000 0.273 285 A C -0.668 176.890 177.584 -0.043 0.000 1.267 285 A CA -0.470 51.511 52.037 -0.094 0.000 0.940 285 A CB -0.067 18.904 19.000 -0.048 0.000 1.101 285 A HN 0.380 nan 8.150 nan 0.000 0.521 286 H N -0.978 118.064 119.070 -0.047 0.000 2.527 286 H HA -0.171 4.386 4.556 0.001 0.000 0.321 286 H C -0.186 175.095 175.328 -0.078 0.000 1.092 286 H CA 1.284 57.301 56.048 -0.051 0.000 1.118 286 H CB -1.277 28.462 29.762 -0.037 0.000 1.536 286 H HN 0.580 nan 8.280 nan 0.000 0.407 287 M N 2.190 121.753 119.600 -0.062 0.000 2.125 287 M HA 0.260 4.740 4.480 0.001 0.000 0.321 287 M C -2.127 174.100 176.300 -0.121 0.000 0.983 287 M CA -1.577 53.639 55.300 -0.139 0.000 0.934 287 M CB 2.126 34.530 32.600 -0.326 0.000 1.542 287 M HN -0.105 nan 8.290 nan 0.000 0.424 288 P HA 0.097 nan 4.420 nan 0.000 0.269 288 P C -1.086 176.193 177.300 -0.035 0.000 1.209 288 P CA -0.190 62.881 63.100 -0.049 0.000 0.776 288 P CB 0.783 32.510 31.700 0.045 0.000 0.876 289 V N 3.438 123.329 119.914 -0.037 0.000 2.604 289 V HA 0.319 4.439 4.120 0.001 0.000 0.305 289 V C 0.231 176.323 176.094 -0.003 0.000 1.043 289 V CA -0.548 61.762 62.300 0.017 0.000 0.888 289 V CB 1.659 33.505 31.823 0.039 0.000 0.995 289 V HN 0.557 nan 8.190 nan 0.000 0.429 290 Q N 3.185 123.010 119.800 0.041 0.000 2.307 290 Q HA 0.608 4.948 4.340 0.001 0.000 0.262 290 Q C -1.479 174.516 176.000 -0.008 0.000 0.961 290 Q CA -0.469 55.329 55.803 -0.008 0.000 0.882 290 Q CB 1.981 30.727 28.738 0.012 0.000 1.264 290 Q HN 0.587 nan 8.270 nan 0.000 0.446 291 V N 3.964 123.865 119.914 -0.021 0.000 2.465 291 V HA 0.653 4.774 4.120 0.001 0.000 0.279 291 V C 0.625 176.893 176.094 0.289 0.000 1.045 291 V CA 0.183 62.588 62.300 0.175 0.000 0.938 291 V CB 0.977 33.020 31.823 0.366 0.000 0.986 291 V HN 0.947 nan 8.190 nan 0.000 0.467 292 G N 2.451 111.418 108.800 0.279 0.000 3.183 292 G HA2 0.919 4.880 3.960 0.001 0.000 0.247 292 G HA3 0.919 4.880 3.960 0.001 0.000 0.247 292 G C -0.259 174.761 174.900 0.200 0.000 1.211 292 G CA -0.155 45.128 45.100 0.305 0.000 0.835 292 G HN 1.185 nan 8.290 nan 0.000 0.604 293 G N -2.263 106.533 108.800 -0.006 0.000 2.348 293 G HA2 0.491 4.452 3.960 0.001 0.000 0.296 293 G HA3 0.491 4.452 3.960 0.001 0.000 0.296 293 G C -1.064 173.581 174.900 -0.425 0.000 1.258 293 G CA -0.395 44.552 45.100 -0.255 0.000 0.868 293 G HN 0.437 nan 8.290 nan 0.000 0.488 294 F N -1.477 118.487 119.950 0.023 0.000 2.186 294 F HA 0.596 5.123 4.527 0.001 0.000 0.195 294 F C 1.341 177.273 175.800 0.220 0.000 1.284 294 F CA -0.339 57.698 58.000 0.061 0.000 1.259 294 F CB -0.030 39.038 39.000 0.113 0.000 1.795 294 F HN 0.192 nan 8.300 nan 0.000 0.270 295 L N 0.826 122.375 121.223 0.543 0.000 2.872 295 L HA 0.298 4.639 4.340 0.001 0.000 0.245 295 L C -0.519 176.649 176.870 0.497 0.000 1.211 295 L CA -0.125 54.979 54.840 0.440 0.000 1.013 295 L CB -1.295 40.962 42.059 0.331 0.000 1.326 295 L HN 0.155 nan 8.230 nan 0.000 0.525 296 E N -0.242 120.191 120.200 0.390 0.000 2.459 296 E HA 0.096 4.447 4.350 0.001 0.000 0.264 296 E C 0.964 177.816 176.600 0.420 0.000 1.055 296 E CA 0.348 56.921 56.400 0.288 0.000 0.957 296 E CB 0.395 30.059 29.700 -0.060 0.000 0.952 296 E HN 0.351 nan 8.360 nan 0.000 0.448 297 S N 2.245 118.144 115.700 0.330 0.000 2.633 297 S HA 0.135 4.606 4.470 0.001 0.000 0.257 297 S C 1.016 175.645 174.600 0.047 0.000 1.265 297 S CA -0.420 57.808 58.200 0.047 0.000 0.980 297 S CB 0.709 64.026 63.200 0.195 0.000 1.017 297 S HN 0.541 nan 8.310 nan 0.000 0.577 298 R N -0.587 119.851 120.500 -0.103 0.000 2.193 298 R HA -0.029 4.312 4.340 0.001 0.000 0.229 298 R C 2.161 178.445 176.300 -0.026 0.000 1.110 298 R CA 1.101 57.193 56.100 -0.013 0.000 0.988 298 R CB -0.807 29.466 30.300 -0.045 0.000 0.871 298 R HN 0.679 nan 8.270 nan 0.000 0.458 299 L N -0.086 121.082 121.223 -0.093 0.000 1.994 299 L HA -0.084 4.256 4.340 0.001 0.000 0.208 299 L C 2.271 179.116 176.870 -0.041 0.000 1.071 299 L CA 1.924 56.680 54.840 -0.140 0.000 0.745 299 L CB -0.671 41.204 42.059 -0.306 0.000 0.892 299 L HN 0.195 nan 8.230 nan 0.000 0.431 300 G N -0.743 108.057 108.800 -0.001 0.000 2.446 300 G HA2 -0.311 3.650 3.960 0.001 0.000 0.217 300 G HA3 -0.311 3.650 3.960 0.001 0.000 0.217 300 G C 1.303 176.077 174.900 -0.209 0.000 1.168 300 G CA 0.976 46.027 45.100 -0.082 0.000 0.771 300 G HN 0.399 nan 8.290 nan 0.000 0.551 301 F N 1.176 121.032 119.950 -0.157 0.000 2.407 301 F HA 0.063 4.591 4.527 0.001 0.000 0.299 301 F C 2.959 178.516 175.800 -0.405 0.000 1.097 301 F CA 1.288 59.070 58.000 -0.363 0.000 1.422 301 F CB -0.263 38.514 39.000 -0.372 0.000 1.067 301 F HN 0.026 nan 8.300 nan 0.000 0.539 302 T N -0.364 114.151 114.554 -0.066 0.000 2.821 302 T HA -0.167 4.184 4.350 0.001 0.000 0.267 302 T C 2.331 177.061 174.700 0.050 0.000 1.046 302 T CA 1.204 63.269 62.100 -0.057 0.000 1.139 302 T CB -0.451 68.410 68.868 -0.012 0.000 0.871 302 T HN 0.293 nan 8.240 nan 0.000 0.454 303 A N 1.523 124.362 122.820 0.032 0.000 1.877 303 A HA 0.143 4.464 4.320 0.001 0.000 0.216 303 A C 2.661 180.259 177.584 0.023 0.000 1.186 303 A CA 1.844 53.920 52.037 0.065 0.000 0.620 303 A CB -1.180 17.822 19.000 0.002 0.000 0.822 303 A HN 0.495 nan 8.150 nan 0.000 0.443 304 A N -0.066 122.686 122.820 -0.114 0.000 1.883 304 A HA 0.083 4.403 4.320 0.001 0.000 0.217 304 A C 2.526 180.118 177.584 0.014 0.000 1.186 304 A CA 2.405 54.380 52.037 -0.103 0.000 0.624 304 A CB -1.107 17.705 19.000 -0.313 0.000 0.822 304 A HN 1.131 nan 8.150 nan 0.000 0.444 305 A N -1.408 121.325 122.820 -0.145 0.000 1.933 305 A HA -0.195 4.125 4.320 0.001 0.000 0.218 305 A C 2.067 179.664 177.584 0.022 0.000 1.175 305 A CA 1.600 53.645 52.037 0.015 0.000 0.628 305 A CB -0.933 17.983 19.000 -0.140 0.000 0.814 305 A HN 0.678 nan 8.150 nan 0.000 0.444 306 H N -0.686 118.413 119.070 0.049 0.000 2.319 306 H HA -0.104 4.453 4.556 0.001 0.000 0.299 306 H C 2.323 177.723 175.328 0.120 0.000 1.092 306 H CA 1.918 58.036 56.048 0.116 0.000 1.302 306 H CB -0.423 29.414 29.762 0.125 0.000 1.373 306 H HN 0.286 nan 8.280 nan 0.000 0.497 307 V N 1.177 121.217 119.914 0.211 0.000 2.407 307 V HA -0.231 3.890 4.120 0.001 0.000 0.248 307 V C 2.785 178.973 176.094 0.156 0.000 1.055 307 V CA 1.348 63.730 62.300 0.136 0.000 1.049 307 V CB -0.977 30.892 31.823 0.076 0.000 0.662 307 V HN 0.462 nan 8.190 nan 0.000 0.455 308 A N -0.382 122.566 122.820 0.214 0.000 2.024 308 A HA -0.140 4.180 4.320 0.001 0.000 0.220 308 A C 2.016 179.714 177.584 0.190 0.000 1.164 308 A CA 1.527 53.729 52.037 0.275 0.000 0.643 308 A CB -0.480 18.797 19.000 0.463 0.000 0.806 308 A HN 0.556 nan 8.150 nan 0.000 0.451 309 L N -0.715 120.580 121.223 0.120 0.000 2.612 309 L HA 0.053 4.394 4.340 0.001 0.000 0.230 309 L C 1.792 178.721 176.870 0.097 0.000 1.140 309 L CA -0.161 54.716 54.840 0.062 0.000 0.896 309 L CB 0.139 42.168 42.059 -0.049 0.000 1.065 309 L HN 0.201 nan 8.230 nan 0.000 0.447 310 V N -1.490 118.488 119.914 0.107 0.000 2.951 310 V HA -0.014 4.107 4.120 0.001 0.000 0.255 310 V C 0.959 177.086 176.094 0.056 0.000 1.088 310 V CA 0.868 63.220 62.300 0.087 0.000 1.109 310 V CB 0.500 32.365 31.823 0.070 0.000 0.724 310 V HN 0.452 nan 8.190 nan 0.000 0.471 311 S N -1.662 114.068 115.700 0.051 0.000 2.537 311 S HA 0.386 4.857 4.470 0.001 0.000 0.270 311 S C 0.079 174.692 174.600 0.021 0.000 1.142 311 S CA -0.686 57.531 58.200 0.028 0.000 0.870 311 S CB 1.930 65.140 63.200 0.017 0.000 1.112 311 S HN 0.088 nan 8.310 nan 0.000 0.466 312 K N 1.543 121.948 120.400 0.007 0.000 2.432 312 K HA 0.085 4.405 4.320 0.001 0.000 0.196 312 K C 1.780 178.362 176.600 -0.029 0.000 1.038 312 K CA 1.229 57.514 56.287 -0.004 0.000 0.986 312 K CB -0.256 32.242 32.500 -0.002 0.000 0.782 312 K HN 0.635 nan 8.250 nan 0.000 0.485 313 T N 0.014 114.550 114.554 -0.030 0.000 2.995 313 T HA 0.080 4.431 4.350 0.001 0.000 0.269 313 T C 0.448 175.096 174.700 -0.086 0.000 1.091 313 T CA 0.284 62.353 62.100 -0.052 0.000 1.128 313 T CB -0.070 68.773 68.868 -0.042 0.000 0.891 313 T HN 0.051 nan 8.240 nan 0.000 0.492 314 I N 1.703 122.233 120.570 -0.067 0.000 2.496 314 I HA 0.153 4.324 4.170 0.001 0.000 0.285 314 I C 1.175 177.157 176.117 -0.225 0.000 1.080 314 I CA -0.434 60.795 61.300 -0.118 0.000 1.404 314 I CB 0.922 38.912 38.000 -0.017 0.000 1.403 314 I HN 0.406 nan 8.210 nan 0.000 0.539 315 C N 3.132 122.130 119.300 -0.503 0.000 4.150 315 C HA 0.335 4.796 4.460 0.001 0.000 0.330 315 C C -0.314 174.083 174.990 -0.987 0.000 1.905 315 C CA -0.612 58.026 59.018 -0.635 0.000 1.724 315 C CB -1.173 26.220 27.740 -0.579 0.000 3.096 315 C HN 0.568 nan 8.230 nan 0.000 0.601 316 Y N 0.382 120.211 120.300 -0.785 0.000 2.524 316 Y HA 0.738 5.289 4.550 0.001 0.000 0.344 316 Y C -0.598 174.673 175.900 -1.048 0.000 1.012 316 Y CA -1.143 56.562 58.100 -0.657 0.000 1.068 316 Y CB 1.038 39.375 38.460 -0.204 0.000 1.249 316 Y HN 0.198 nan 8.280 nan 0.000 0.468 317 Y N 0.213 120.476 120.300 -0.062 0.000 2.396 317 Y HA 0.369 4.920 4.550 0.001 0.000 0.332 317 Y C -1.008 174.667 175.900 -0.374 0.000 1.034 317 Y CA -1.382 56.440 58.100 -0.464 0.000 1.057 317 Y CB 1.935 39.941 38.460 -0.756 0.000 1.220 317 Y HN 0.482 nan 8.280 nan 0.000 0.440 318 D N 2.779 123.044 120.400 -0.226 0.000 2.434 318 D HA 0.355 4.995 4.640 0.001 0.000 0.275 318 D C -1.260 175.215 176.300 0.293 0.000 1.172 318 D CA -0.233 53.769 54.000 0.004 0.000 0.916 318 D CB 0.112 40.946 40.800 0.056 0.000 1.041 318 D HN 0.302 nan 8.370 nan 0.000 0.501 319 F N 1.772 121.698 119.950 -0.041 0.000 2.879 319 F HA 0.196 4.724 4.527 0.001 0.000 0.354 319 F C 1.117 176.585 175.800 -0.553 0.000 1.291 319 F CA -0.876 56.882 58.000 -0.403 0.000 1.238 319 F CB 0.314 39.226 39.000 -0.147 0.000 1.005 319 F HN 0.290 nan 8.300 nan 0.000 0.508 320 D N -1.758 118.448 120.400 -0.324 0.000 2.324 320 D HA -0.098 4.543 4.640 0.001 0.000 0.212 320 D C 1.708 177.710 176.300 -0.495 0.000 0.984 320 D CA 1.170 54.944 54.000 -0.377 0.000 0.885 320 D CB -0.847 39.596 40.800 -0.595 0.000 0.996 320 D HN 0.252 nan 8.370 nan 0.000 0.505 321 T N -0.486 113.789 114.554 -0.465 0.000 2.778 321 T HA -0.111 4.240 4.350 0.001 0.000 0.269 321 T C -0.771 173.799 174.700 -0.215 0.000 1.050 321 T CA 1.134 63.061 62.100 -0.288 0.000 1.137 321 T CB -1.630 67.164 68.868 -0.123 0.000 0.860 321 T HN 0.104 nan 8.240 nan 0.000 0.468 322 P HA 0.021 nan 4.420 nan 0.000 0.217 322 P C 1.456 178.440 177.300 -0.526 0.000 1.148 322 P CA 0.801 63.461 63.100 -0.732 0.000 0.828 322 P CB -0.368 31.002 31.700 -0.549 0.000 0.783 323 L N -2.220 118.768 121.223 -0.392 0.000 2.549 323 L HA -0.034 4.307 4.340 0.001 0.000 0.229 323 L C 2.023 178.902 176.870 0.014 0.000 1.158 323 L CA 0.990 55.703 54.840 -0.211 0.000 0.842 323 L CB -0.773 41.224 42.059 -0.102 0.000 0.952 323 L HN 0.051 nan 8.230 nan 0.000 0.452 324 M N -1.579 118.065 119.600 0.074 0.000 2.428 324 M HA 0.121 4.602 4.480 0.001 0.000 0.239 324 M C -0.150 176.319 176.300 0.281 0.000 1.121 324 M CA -0.006 55.401 55.300 0.179 0.000 1.019 324 M CB 0.297 32.977 32.600 0.133 0.000 1.485 324 M HN -0.082 nan 8.290 nan 0.000 0.484 325 F N 1.457 121.388 119.950 -0.032 0.000 2.459 325 F HA 0.053 4.581 4.527 0.001 0.000 0.346 325 F C 1.609 177.400 175.800 -0.016 0.000 1.128 325 F CA -0.249 57.739 58.000 -0.019 0.000 1.268 325 F CB 0.277 39.265 39.000 -0.021 0.000 1.161 325 F HN 0.073 nan 8.300 nan 0.000 0.583 326 E N 1.090 121.358 120.200 0.113 0.000 2.204 326 E HA 0.101 4.451 4.350 0.001 0.000 0.194 326 E C -0.096 176.556 176.600 0.087 0.000 0.989 326 E CA 0.819 57.260 56.400 0.068 0.000 0.824 326 E CB 0.221 29.932 29.700 0.018 0.000 0.756 326 E HN 0.523 nan 8.360 nan 0.000 0.477 327 A N 1.072 123.969 122.820 0.129 0.000 2.459 327 A HA 0.242 4.562 4.320 0.001 0.000 0.296 327 A C -1.626 176.039 177.584 0.136 0.000 1.039 327 A CA -0.779 51.319 52.037 0.101 0.000 0.698 327 A CB 1.494 20.537 19.000 0.071 0.000 1.261 327 A HN -0.042 nan 8.150 nan 0.000 0.405 328 D N 3.632 124.061 120.400 0.047 0.000 2.380 328 D HA 0.438 5.079 4.640 0.001 0.000 0.230 328 D C -1.441 174.805 176.300 -0.089 0.000 1.154 328 D CA -1.523 52.468 54.000 -0.015 0.000 0.859 328 D CB 1.237 41.994 40.800 -0.071 0.000 1.045 328 D HN 0.256 nan 8.370 nan 0.000 0.495 329 P HA 0.095 nan 4.420 nan 0.000 0.262 329 P C -0.205 176.963 177.300 -0.221 0.000 1.304 329 P CA -0.176 62.681 63.100 -0.405 0.000 0.859 329 P CB 0.476 31.523 31.700 -1.088 0.000 1.310 330 V N 1.333 121.137 119.914 -0.183 0.000 2.509 330 V HA 0.303 4.424 4.120 0.001 0.000 0.284 330 V C 0.678 176.640 176.094 -0.219 0.000 1.047 330 V CA -0.656 61.476 62.300 -0.279 0.000 0.952 330 V CB 1.669 33.317 31.823 -0.291 0.000 0.988 330 V HN 0.013 nan 8.190 nan 0.000 0.469 331 R N 2.802 123.143 120.500 -0.265 0.000 2.338 331 R HA 0.610 4.950 4.340 0.001 0.000 0.317 331 R C 0.629 176.817 176.300 -0.188 0.000 0.968 331 R CA 0.781 56.772 56.100 -0.181 0.000 0.849 331 R CB 0.965 31.175 30.300 -0.150 0.000 1.128 331 R HN 1.080 nan 8.270 nan 0.000 0.448 332 G N 2.648 111.374 108.800 -0.123 0.000 2.509 332 G HA2 0.040 4.001 3.960 0.001 0.000 0.259 332 G HA3 0.040 4.001 3.960 0.001 0.000 0.259 332 G C 0.352 175.190 174.900 -0.102 0.000 1.169 332 G CA -0.370 44.671 45.100 -0.099 0.000 0.953 332 G HN 1.531 nan 8.290 nan 0.000 0.563 333 G N -1.092 107.654 108.800 -0.089 0.000 2.796 333 G HA2 0.264 4.224 3.960 0.001 0.000 0.226 333 G HA3 0.264 4.224 3.960 0.001 0.000 0.226 333 G C 0.507 175.361 174.900 -0.076 0.000 1.381 333 G CA 0.651 45.702 45.100 -0.082 0.000 0.867 333 G HN 2.433 nan 8.290 nan 0.000 0.552 334 I N -1.720 118.790 120.570 -0.099 0.000 2.813 334 I HA 0.549 4.719 4.170 0.001 0.000 0.287 334 I C 0.904 176.954 176.117 -0.111 0.000 1.196 334 I CA -0.531 60.679 61.300 -0.151 0.000 1.421 334 I CB 0.971 38.831 38.000 -0.234 0.000 1.365 334 I HN 1.156 nan 8.210 nan 0.000 0.591 335 V N 6.430 126.266 119.914 -0.130 0.000 2.555 335 V HA 0.458 4.578 4.120 0.001 0.000 0.302 335 V C -0.961 175.072 176.094 -0.101 0.000 1.038 335 V CA -0.576 61.703 62.300 -0.035 0.000 0.887 335 V CB 1.414 33.226 31.823 -0.018 0.000 0.991 335 V HN 0.651 nan 8.190 nan 0.000 0.434 336 Y N 5.139 125.416 120.300 -0.038 0.000 2.365 336 Y HA 0.482 5.033 4.550 0.001 0.000 0.340 336 Y C 0.895 176.767 175.900 -0.046 0.000 1.016 336 Y CA -0.027 58.061 58.100 -0.021 0.000 1.196 336 Y CB 1.019 39.489 38.460 0.016 0.000 1.167 336 Y HN 0.695 nan 8.280 nan 0.000 0.509 337 Q N 1.963 121.781 119.800 0.029 0.000 2.364 337 Q HA 0.311 4.651 4.340 0.001 0.000 0.204 337 Q C -0.575 175.390 176.000 -0.058 0.000 1.002 337 Q CA -1.272 54.519 55.803 -0.020 0.000 1.012 337 Q CB 0.957 29.664 28.738 -0.051 0.000 1.188 337 Q HN 0.586 nan 8.270 nan 0.000 0.522 338 Q N 0.211 119.959 119.800 -0.087 0.000 2.417 338 Q HA 0.198 4.539 4.340 0.001 0.000 0.241 338 Q C -0.519 175.388 176.000 -0.155 0.000 1.008 338 Q CA -0.130 55.588 55.803 -0.141 0.000 0.901 338 Q CB 0.582 29.254 28.738 -0.111 0.000 1.259 338 Q HN 0.560 nan 8.270 nan 0.000 0.489 339 R N -0.104 120.260 120.500 -0.227 0.000 3.954 339 R HA -0.211 4.130 4.340 0.001 0.000 0.422 339 R C 0.752 176.966 176.300 -0.143 0.000 1.091 339 R CA 0.456 56.450 56.100 -0.176 0.000 1.168 339 R CB -2.387 27.863 30.300 -0.085 0.000 1.752 339 R HN 1.247 nan 8.270 nan 0.000 0.547 340 G N 0.438 109.106 108.800 -0.220 0.000 2.160 340 G HA2 -0.315 3.645 3.960 0.001 0.000 0.251 340 G HA3 -0.315 3.645 3.960 0.001 0.000 0.251 340 G C 0.249 175.187 174.900 0.064 0.000 1.008 340 G CA 0.379 45.512 45.100 0.055 0.000 0.724 340 G HN 0.396 nan 8.290 nan 0.000 0.514 341 I N 1.227 121.776 120.570 -0.034 0.000 2.529 341 I HA 0.276 4.446 4.170 0.001 0.000 0.284 341 I C 0.716 176.751 176.117 -0.136 0.000 1.082 341 I CA -0.436 60.813 61.300 -0.085 0.000 1.406 341 I CB 0.699 38.646 38.000 -0.088 0.000 1.405 341 I HN -0.053 nan 8.210 nan 0.000 0.548 342 I N 5.895 126.343 120.570 -0.204 0.000 2.404 342 I HA 0.354 4.524 4.170 0.001 0.000 0.293 342 I C 0.035 176.012 176.117 -0.234 0.000 0.992 342 I CA -0.442 60.692 61.300 -0.277 0.000 1.149 342 I CB 1.429 39.258 38.000 -0.285 0.000 1.315 342 I HN 0.603 nan 8.210 nan 0.000 0.446 343 E N 4.367 124.438 120.200 -0.216 0.000 2.166 343 E HA 0.462 4.812 4.350 0.001 0.000 0.275 343 E C -1.119 175.362 176.600 -0.197 0.000 0.941 343 E CA -0.666 55.624 56.400 -0.182 0.000 0.784 343 E CB 2.766 32.389 29.700 -0.129 0.000 1.115 343 E HN 0.273 nan 8.360 nan 0.000 0.399 344 V N 5.274 125.055 119.914 -0.221 0.000 2.439 344 V HA 0.227 4.348 4.120 0.001 0.000 0.282 344 V C -2.118 173.898 176.094 -0.130 0.000 1.039 344 V CA -1.920 60.223 62.300 -0.261 0.000 0.913 344 V CB 1.096 32.667 31.823 -0.421 0.000 0.983 344 V HN 0.622 nan 8.190 nan 0.000 0.460 345 P HA 0.070 nan 4.420 nan 0.000 0.266 345 P C 0.254 177.661 177.300 0.179 0.000 1.193 345 P CA 0.204 63.334 63.100 0.050 0.000 0.770 345 P CB 0.840 32.592 31.700 0.086 0.000 0.836 346 E N -0.094 120.195 120.200 0.147 0.000 2.511 346 E HA 0.022 4.372 4.350 0.001 0.000 0.209 346 E C 0.214 176.881 176.600 0.111 0.000 0.986 346 E CA 0.020 56.532 56.400 0.187 0.000 0.974 346 E CB 0.106 29.887 29.700 0.134 0.000 1.030 346 E HN 0.570 nan 8.360 nan 0.000 0.490 347 T N -1.315 113.289 114.554 0.083 0.000 2.813 347 T HA 0.506 4.857 4.350 0.001 0.000 0.297 347 T C 0.656 175.374 174.700 0.030 0.000 1.036 347 T CA -0.390 61.735 62.100 0.043 0.000 1.044 347 T CB 1.352 70.236 68.868 0.027 0.000 0.993 347 T HN 0.118 nan 8.240 nan 0.000 0.535 348 A N 1.142 123.964 122.820 0.003 0.000 2.483 348 A HA 0.589 4.910 4.320 0.001 0.000 0.238 348 A C 1.357 178.926 177.584 -0.026 0.000 1.070 348 A CA 0.320 52.346 52.037 -0.019 0.000 0.770 348 A CB -1.281 17.708 19.000 -0.018 0.000 1.008 348 A HN 2.366 nan 8.150 nan 0.000 0.497 349 G N -0.259 108.501 108.800 -0.067 0.000 2.584 349 G HA2 -0.174 3.786 3.960 0.001 0.000 0.229 349 G HA3 -0.174 3.786 3.960 0.001 0.000 0.229 349 G C 0.797 175.626 174.900 -0.118 0.000 1.320 349 G CA 0.034 45.084 45.100 -0.084 0.000 0.891 349 G HN 1.388 nan 8.290 nan 0.000 0.573 350 L N 1.180 122.354 121.223 -0.081 0.000 2.079 350 L HA 0.123 4.464 4.340 0.001 0.000 0.210 350 L C 2.485 179.394 176.870 0.064 0.000 1.081 350 L CA 2.586 57.383 54.840 -0.071 0.000 0.752 350 L CB -0.887 41.176 42.059 0.007 0.000 0.896 350 L HN 2.492 nan 8.230 nan 0.000 0.433 351 G N -0.623 108.202 108.800 0.042 0.000 2.147 351 G HA2 -0.173 3.787 3.960 0.001 0.000 0.244 351 G HA3 -0.173 3.787 3.960 0.001 0.000 0.244 351 G C 0.065 174.961 174.900 -0.006 0.000 1.005 351 G CA 0.353 45.488 45.100 0.058 0.000 0.713 351 G HN 0.862 nan 8.290 nan 0.000 0.515 352 A N -1.743 121.034 122.820 -0.072 0.000 2.606 352 A HA 1.104 5.424 4.320 0.001 0.000 0.293 352 A C 0.293 177.647 177.584 -0.384 0.000 1.082 352 A CA 0.209 52.126 52.037 -0.200 0.000 0.685 352 A CB 1.368 20.249 19.000 -0.199 0.000 1.284 352 A HN 2.014 nan 8.150 nan 0.000 0.408 353 G N -1.017 107.426 108.800 -0.594 0.000 2.706 353 G HA2 0.585 4.546 3.960 0.001 0.000 0.307 353 G HA3 0.585 4.546 3.960 0.001 0.000 0.307 353 G C -1.980 172.349 174.900 -0.951 0.000 1.307 353 G CA -0.453 44.013 45.100 -1.057 0.000 0.790 353 G HN 0.617 nan 8.290 nan 0.000 0.503 354 Y N 0.040 120.031 120.300 -0.515 0.000 2.446 354 Y HA 0.596 5.147 4.550 0.001 0.000 0.338 354 Y C 0.749 176.594 175.900 -0.092 0.000 1.055 354 Y CA -0.596 57.381 58.100 -0.205 0.000 1.101 354 Y CB 1.965 40.396 38.460 -0.048 0.000 1.221 354 Y HN 0.501 nan 8.280 nan 0.000 0.460 355 Q N 2.571 122.421 119.800 0.083 0.000 2.394 355 Q HA -0.031 4.310 4.340 0.001 0.000 0.303 355 Q C -0.474 175.608 176.000 0.137 0.000 1.117 355 Q CA 0.083 55.926 55.803 0.068 0.000 0.966 355 Q CB 0.403 29.165 28.738 0.040 0.000 1.275 355 Q HN 0.576 nan 8.270 nan 0.000 0.429 356 K N 1.698 122.154 120.400 0.094 0.000 2.451 356 K HA 0.035 4.356 4.320 0.001 0.000 0.280 356 K C -0.256 176.415 176.600 0.117 0.000 1.020 356 K CA 0.425 56.771 56.287 0.097 0.000 1.008 356 K CB 0.250 32.790 32.500 0.067 0.000 0.917 356 K HN 0.770 nan 8.250 nan 0.000 0.478 357 D N 0.203 120.669 120.400 0.110 0.000 2.931 357 D HA -0.360 4.280 4.640 0.001 0.000 0.228 357 D C 0.147 176.511 176.300 0.107 0.000 1.180 357 D CA 1.695 55.749 54.000 0.090 0.000 0.784 357 D CB -1.864 38.976 40.800 0.067 0.000 1.093 357 D HN 0.814 nan 8.370 nan 0.000 0.421 358 Y N 0.428 120.746 120.300 0.030 0.000 2.184 358 Y HA 0.112 4.663 4.550 0.001 0.000 0.290 358 Y C 1.976 177.865 175.900 -0.018 0.000 1.129 358 Y CA 1.526 59.637 58.100 0.018 0.000 1.144 358 Y CB -0.333 38.150 38.460 0.038 0.000 0.995 358 Y HN 0.198 nan 8.280 nan 0.000 0.513 359 L N 0.233 121.358 121.223 -0.163 0.000 2.079 359 L HA -0.226 4.114 4.340 0.001 0.000 0.210 359 L C 2.674 179.491 176.870 -0.088 0.000 1.081 359 L CA 1.733 56.378 54.840 -0.324 0.000 0.752 359 L CB -0.921 40.941 42.059 -0.327 0.000 0.896 359 L HN 0.410 nan 8.230 nan 0.000 0.433 360 S N -0.499 115.196 115.700 -0.009 0.000 2.474 360 S HA -0.082 4.388 4.470 0.001 0.000 0.235 360 S C 1.827 176.420 174.600 -0.011 0.000 0.997 360 S CA 0.836 59.060 58.200 0.040 0.000 0.949 360 S CB -0.539 62.689 63.200 0.046 0.000 0.766 360 S HN 0.448 nan 8.310 nan 0.000 0.517 361 G N 0.440 109.186 108.800 -0.090 0.000 2.939 361 G HA2 0.352 4.312 3.960 0.001 0.000 0.210 361 G HA3 0.352 4.312 3.960 0.001 0.000 0.210 361 G C 0.208 175.030 174.900 -0.130 0.000 1.160 361 G CA -0.195 44.845 45.100 -0.101 0.000 0.770 361 G HN 0.354 nan 8.290 nan 0.000 0.543 362 L N 0.522 121.655 121.223 -0.150 0.000 2.399 362 L HA 0.326 4.667 4.340 0.001 0.000 0.266 362 L C 0.533 177.377 176.870 -0.044 0.000 1.114 362 L CA -1.182 53.585 54.840 -0.121 0.000 0.804 362 L CB 1.456 43.442 42.059 -0.122 0.000 1.146 362 L HN 0.181 nan 8.230 nan 0.000 0.451 363 E N 3.606 123.750 120.200 -0.094 0.000 2.351 363 E HA 0.152 4.502 4.350 0.001 0.000 0.266 363 E C -0.685 175.864 176.600 -0.086 0.000 1.031 363 E CA -0.144 56.184 56.400 -0.121 0.000 0.911 363 E CB 0.416 29.980 29.700 -0.227 0.000 0.986 363 E HN 0.546 nan 8.360 nan 0.000 0.446 364 K N 4.638 125.016 120.400 -0.037 0.000 2.443 364 K HA 0.554 4.874 4.320 0.001 0.000 0.251 364 K C -1.315 175.311 176.600 0.043 0.000 0.972 364 K CA -0.915 55.330 56.287 -0.069 0.000 0.833 364 K CB 1.667 33.929 32.500 -0.397 0.000 1.317 364 K HN 0.549 nan 8.250 nan 0.000 0.441 365 I N 0.470 121.028 120.570 -0.019 0.000 2.934 365 I HA 0.463 4.634 4.170 0.001 0.000 0.306 365 I C -1.674 174.330 176.117 -0.189 0.000 1.110 365 I CA -0.876 60.367 61.300 -0.095 0.000 1.019 365 I CB 2.258 40.167 38.000 -0.153 0.000 1.227 365 I HN 0.889 nan 8.210 nan 0.000 0.434 366 C N 7.769 126.987 119.300 -0.137 0.000 2.383 366 C HA 0.549 5.010 4.460 0.001 0.000 0.330 366 C C -0.817 174.121 174.990 -0.086 0.000 1.168 366 C CA -0.684 58.264 59.018 -0.116 0.000 1.374 366 C CB 0.027 27.708 27.740 -0.098 0.000 2.014 366 C HN 0.475 nan 8.230 nan 0.000 0.439 367 I N 6.525 127.053 120.570 -0.069 0.000 2.291 367 I HA 0.373 4.544 4.170 0.001 0.000 0.292 367 I C 0.523 176.623 176.117 -0.028 0.000 1.064 367 I CA 0.582 61.855 61.300 -0.045 0.000 1.269 367 I CB -0.707 37.276 38.000 -0.028 0.000 1.418 367 I HN 0.916 nan 8.210 nan 0.000 0.485 368 N N 0.000 118.680 118.700 -0.032 0.000 1.763 368 N HA 0.000 4.741 4.740 0.001 0.000 0.220 368 N CA 0.000 53.032 53.050 -0.030 0.000 0.885 368 N CB 0.000 38.476 38.487 -0.019 0.000 1.341 368 N HN 0.000 nan 8.380 nan 0.000 0.667