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 2zu6_1_A DATA FIRST_RESID 19 DATA SEQUENCE MEGVIESNWN EXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXAILPCIK DATA SEQUENCE GYDVIAQAQS GTGKTATFAI SILQQIELDL KATQALVLAP TRELAQQIQK DATA SEQUENCE VVMALGDYMG ASCHACIGGT NVRAEVQKLQ MEAPHIIVGT PGRVFDMLNR DATA SEQUENCE RYLSPKYIKM FVLDEADEML SRGFKDQIYD IFQKLNSNTQ VVLLSATMPS DATA SEQUENCE DVLEVTKKFM RDPIRILVKK EELTLEGIRQ FYINVEREEW KLDTLCDLYE DATA SEQUENCE TLTITQAVIF INTRRKVDWL TEKMHARDFT VSAMHXXXXX XXRDVIMREF DATA SEQUENCE RSGSSRVLIT TDLLARGIDV QQVSLVINYD LPTNRENYIH RIGRGGRFGX DATA SEQUENCE KGVAINMVTE EDKRTLRDIE TFYNTSIEEM PLN 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 19 M HA 0.000 nan 4.480 nan 0.000 0.227 19 M C 0.000 176.295 176.300 -0.009 0.000 1.140 19 M CA 0.000 55.296 55.300 -0.007 0.000 0.988 19 M CB 0.000 32.596 32.600 -0.007 0.000 1.302 20 E N 1.782 121.975 120.200 -0.010 0.000 2.182 20 E HA 0.723 5.073 4.350 0.000 0.000 0.258 20 E C -0.204 176.387 176.600 -0.016 0.000 0.879 20 E CA 0.148 56.541 56.400 -0.012 0.000 0.754 20 E CB 1.586 31.279 29.700 -0.010 0.000 1.162 20 E HN 0.872 nan 8.360 nan 0.000 0.419 21 G N 1.514 110.301 108.800 -0.022 0.000 2.599 21 G HA2 0.539 4.499 3.960 0.000 0.000 0.264 21 G HA3 0.539 4.499 3.960 0.000 0.000 0.264 21 G C -0.712 174.172 174.900 -0.027 0.000 1.200 21 G CA -0.329 44.755 45.100 -0.027 0.000 0.896 21 G HN 0.353 nan 8.290 nan 0.000 0.536 22 V N 0.255 120.152 119.914 -0.028 0.000 2.969 22 V HA 0.349 4.470 4.120 0.000 0.000 0.304 22 V C -0.396 175.680 176.094 -0.029 0.000 1.192 22 V CA -0.749 61.536 62.300 -0.025 0.000 0.962 22 V CB 1.925 33.739 31.823 -0.016 0.000 1.045 22 V HN 0.686 nan 8.190 nan 0.000 0.428 23 I N 2.603 123.155 120.570 -0.031 0.000 2.312 23 I HA 0.383 4.553 4.170 0.000 0.000 0.291 23 I C 0.319 176.424 176.117 -0.020 0.000 1.031 23 I CA -0.111 61.172 61.300 -0.029 0.000 1.293 23 I CB 0.994 38.974 38.000 -0.033 0.000 1.403 23 I HN 0.719 nan 8.210 nan 0.000 0.484 24 E N 4.244 124.433 120.200 -0.017 0.000 2.231 24 E HA 0.411 4.761 4.350 0.000 0.000 0.277 24 E C -0.734 175.855 176.600 -0.018 0.000 0.999 24 E CA -0.351 56.042 56.400 -0.012 0.000 0.827 24 E CB 2.036 31.732 29.700 -0.006 0.000 1.101 24 E HN 0.454 nan 8.360 nan 0.000 0.393 25 S N 2.312 118.003 115.700 -0.015 0.000 2.538 25 S HA 0.297 4.767 4.470 0.000 0.000 0.288 25 S C -0.915 173.673 174.600 -0.021 0.000 1.108 25 S CA -1.010 57.170 58.200 -0.033 0.000 0.971 25 S CB 0.683 63.860 63.200 -0.038 0.000 1.041 25 S HN 0.595 nan 8.310 nan 0.000 0.483 26 N N 3.291 121.961 118.700 -0.050 0.000 2.482 26 N HA 0.309 5.049 4.740 0.000 0.000 0.279 26 N C 0.274 175.699 175.510 -0.141 0.000 1.182 26 N CA -0.814 52.229 53.050 -0.013 0.000 0.969 26 N CB 0.027 38.551 38.487 0.061 0.000 1.201 26 N HN 0.837 nan 8.380 nan 0.000 0.523 27 W N 0.960 122.213 121.300 -0.078 0.000 2.626 27 W HA -0.155 4.505 4.660 0.000 0.000 0.331 27 W C 0.809 177.251 176.519 -0.128 0.000 1.076 27 W CA -0.564 56.718 57.345 -0.105 0.000 1.239 27 W CB -1.294 28.070 29.460 -0.159 0.000 1.129 27 W HN 0.821 nan 8.180 nan 0.000 0.557 28 N N 1.369 120.075 118.700 0.009 0.000 1.335 28 N HA -0.380 4.360 4.740 0.000 0.000 0.139 28 N C 0.719 176.046 175.510 -0.306 0.000 0.246 28 N CA 2.857 55.879 53.050 -0.048 0.000 1.180 28 N CB -0.697 37.868 38.487 0.130 0.000 1.413 28 N HN 0.668 nan 8.380 nan 0.000 0.478 63 I N 1.805 122.358 120.570 -0.029 0.000 3.083 63 I HA 0.081 4.251 4.170 0.000 0.000 0.273 63 I C -0.027 176.072 176.117 -0.030 0.000 1.297 63 I CA 0.794 62.077 61.300 -0.029 0.000 1.452 63 I CB -0.273 37.708 38.000 -0.032 0.000 1.078 63 I HN 0.494 nan 8.210 nan 0.000 0.484 64 L N 2.019 123.224 121.223 -0.030 0.000 2.395 64 L HA 0.399 4.739 4.340 0.000 0.000 0.269 64 L C -1.787 175.069 176.870 -0.025 0.000 1.133 64 L CA -1.570 53.252 54.840 -0.030 0.000 0.812 64 L CB -0.460 41.582 42.059 -0.028 0.000 1.125 64 L HN 0.013 nan 8.230 nan 0.000 0.452 65 P HA 0.084 nan 4.420 nan 0.000 0.271 65 P C -0.734 176.560 177.300 -0.009 0.000 1.233 65 P CA -0.345 62.747 63.100 -0.013 0.000 0.789 65 P CB 0.567 32.260 31.700 -0.011 0.000 0.951 66 C N 3.479 122.779 119.300 0.001 0.000 2.919 66 C HA 0.387 4.847 4.460 0.000 0.000 0.337 66 C C -0.456 174.544 174.990 0.018 0.000 1.039 66 C CA -0.790 58.227 59.018 -0.002 0.000 1.373 66 C CB -1.047 26.686 27.740 -0.012 0.000 1.843 66 C HN 0.428 nan 8.230 nan 0.000 0.493 67 I N 5.529 126.119 120.570 0.034 0.000 2.372 67 I HA 0.116 4.286 4.170 0.000 0.000 0.298 67 I C 0.590 176.732 176.117 0.042 0.000 1.137 67 I CA 0.639 61.987 61.300 0.080 0.000 1.314 67 I CB -0.137 37.922 38.000 0.099 0.000 1.444 67 I HN 0.635 nan 8.210 nan 0.000 0.541 68 K N 4.436 124.836 120.400 -0.001 0.000 2.298 68 K HA 0.424 4.744 4.320 0.000 0.000 0.280 68 K C 1.164 177.670 176.600 -0.157 0.000 1.032 68 K CA 0.345 56.595 56.287 -0.061 0.000 0.958 68 K CB 1.214 33.668 32.500 -0.076 0.000 0.978 68 K HN 0.793 nan 8.250 nan 0.000 0.472 69 G N 2.045 110.770 108.800 -0.126 0.000 3.909 69 G HA2 -0.313 3.647 3.960 0.000 0.000 0.218 69 G HA3 -0.313 3.647 3.960 0.000 0.000 0.218 69 G C -0.415 174.405 174.900 -0.132 0.000 1.404 69 G CA -0.266 44.716 45.100 -0.197 0.000 0.905 69 G HN 0.547 nan 8.290 nan 0.000 0.589 70 Y N 3.855 124.169 120.300 0.023 0.000 2.729 70 Y HA 0.345 4.895 4.550 0.000 0.000 0.331 70 Y C 1.019 176.943 175.900 0.040 0.000 1.208 70 Y CA -0.233 57.885 58.100 0.029 0.000 1.521 70 Y CB 0.055 38.527 38.460 0.020 0.000 1.233 70 Y HN 0.226 nan 8.280 nan 0.000 0.539 71 D N 2.306 122.832 120.400 0.209 0.000 2.478 71 D HA 0.147 4.787 4.640 0.000 0.000 0.234 71 D C -0.615 175.768 176.300 0.138 0.000 1.154 71 D CA 0.449 54.544 54.000 0.160 0.000 0.874 71 D CB 0.848 41.737 40.800 0.147 0.000 1.198 71 D HN 0.212 nan 8.370 nan 0.000 0.455 72 V N 3.415 123.389 119.914 0.099 0.000 2.488 72 V HA 0.246 4.366 4.120 0.000 0.000 0.293 72 V C 0.125 176.245 176.094 0.043 0.000 1.027 72 V CA -0.673 61.667 62.300 0.066 0.000 0.862 72 V CB 1.484 33.348 31.823 0.069 0.000 1.008 72 V HN 0.343 nan 8.190 nan 0.000 0.428 73 I N 4.538 125.123 120.570 0.026 0.000 2.291 73 I HA 0.589 4.759 4.170 0.000 0.000 0.292 73 I C 0.628 176.752 176.117 0.012 0.000 1.064 73 I CA -0.078 61.230 61.300 0.012 0.000 1.269 73 I CB 1.204 39.204 38.000 0.000 0.000 1.418 73 I HN 0.671 nan 8.210 nan 0.000 0.485 74 A N 6.606 129.438 122.820 0.019 0.000 2.271 74 A HA 0.396 4.716 4.320 0.000 0.000 0.317 74 A C -0.285 177.310 177.584 0.019 0.000 1.245 74 A CA -0.520 51.532 52.037 0.024 0.000 0.857 74 A CB 0.910 19.936 19.000 0.044 0.000 1.175 74 A HN 0.738 nan 8.150 nan 0.000 0.512 75 Q N 1.940 121.749 119.800 0.015 0.000 2.349 75 Q HA 0.589 4.929 4.340 0.000 0.000 0.254 75 Q C -0.505 175.507 176.000 0.021 0.000 0.980 75 Q CA -0.164 55.647 55.803 0.014 0.000 0.924 75 Q CB 0.755 29.499 28.738 0.009 0.000 1.209 75 Q HN 0.952 nan 8.270 nan 0.000 0.445 76 A N 3.807 126.640 122.820 0.021 0.000 2.572 76 A HA 0.399 4.719 4.320 0.000 0.000 0.295 76 A C -1.265 176.331 177.584 0.020 0.000 1.072 76 A CA -0.948 51.105 52.037 0.027 0.000 0.691 76 A CB 1.530 20.550 19.000 0.034 0.000 1.291 76 A HN 0.837 nan 8.150 nan 0.000 0.404 77 Q N 0.970 120.788 119.800 0.029 0.000 2.368 77 Q HA 0.555 4.895 4.340 0.000 0.000 0.237 77 Q C -0.374 175.632 176.000 0.010 0.000 0.987 77 Q CA -0.328 55.492 55.803 0.028 0.000 0.896 77 Q CB 0.546 29.311 28.738 0.046 0.000 1.241 77 Q HN 0.467 nan 8.270 nan 0.000 0.485 78 S N 0.236 115.940 115.700 0.007 0.000 2.562 78 S HA 0.394 4.864 4.470 0.000 0.000 0.281 78 S C 0.858 175.446 174.600 -0.021 0.000 1.333 78 S CA 0.518 58.710 58.200 -0.015 0.000 1.052 78 S CB 0.454 63.653 63.200 -0.002 0.000 0.884 78 S HN 1.000 nan 8.310 nan 0.000 0.506 79 G N 1.803 110.568 108.800 -0.058 0.000 2.157 79 G HA2 -0.273 3.687 3.960 0.000 0.000 0.239 79 G HA3 -0.273 3.687 3.960 0.000 0.000 0.239 79 G C 0.804 175.663 174.900 -0.069 0.000 0.982 79 G CA 0.546 45.611 45.100 -0.058 0.000 0.650 79 G HN 0.823 nan 8.290 nan 0.000 0.527 80 T N -0.550 113.945 114.554 -0.098 0.000 3.085 80 T HA 0.253 4.603 4.350 0.000 0.000 0.263 80 T C 2.335 176.873 174.700 -0.270 0.000 1.127 80 T CA 1.869 63.913 62.100 -0.094 0.000 1.103 80 T CB -0.359 68.498 68.868 -0.018 0.000 0.921 80 T HN 1.033 nan 8.240 nan 0.000 0.510 81 G N 0.739 109.242 108.800 -0.496 0.000 2.511 81 G HA2 0.011 3.971 3.960 0.000 0.000 0.217 81 G HA3 0.011 3.971 3.960 0.000 0.000 0.217 81 G C 1.550 176.220 174.900 -0.382 0.000 1.133 81 G CA 0.114 44.604 45.100 -1.016 0.000 0.792 81 G HN 0.498 nan 8.290 nan 0.000 0.539 82 K N 0.194 120.494 120.400 -0.166 0.000 2.426 82 K HA 0.131 4.451 4.320 0.000 0.000 0.193 82 K C 0.475 177.097 176.600 0.037 0.000 1.028 82 K CA 0.133 56.401 56.287 -0.031 0.000 1.047 82 K CB 0.399 32.886 32.500 -0.022 0.000 0.821 82 K HN 0.096 nan 8.250 nan 0.000 0.513 83 T N 0.388 114.976 114.554 0.056 0.000 2.909 83 T HA 0.213 4.563 4.350 0.000 0.000 0.289 83 T C 1.264 176.045 174.700 0.136 0.000 1.005 83 T CA -0.236 61.923 62.100 0.098 0.000 1.084 83 T CB 1.650 70.576 68.868 0.097 0.000 0.975 83 T HN 0.154 nan 8.240 nan 0.000 0.509 84 A N 2.537 125.417 122.820 0.100 0.000 2.024 84 A HA -0.093 4.227 4.320 0.000 0.000 0.220 84 A C 2.414 180.046 177.584 0.080 0.000 1.164 84 A CA 1.899 53.984 52.037 0.081 0.000 0.643 84 A CB -1.006 18.024 19.000 0.050 0.000 0.806 84 A HN 0.799 nan 8.150 nan 0.000 0.451 85 T N -1.348 113.261 114.554 0.092 0.000 2.777 85 T HA -0.074 4.276 4.350 0.000 0.000 0.266 85 T C 1.514 176.282 174.700 0.114 0.000 1.040 85 T CA 1.457 63.604 62.100 0.078 0.000 1.141 85 T CB -0.354 68.551 68.868 0.061 0.000 0.868 85 T HN 0.464 nan 8.240 nan 0.000 0.444 86 F N 2.290 122.247 119.950 0.012 0.000 2.026 86 F HA -0.090 4.438 4.527 0.000 0.000 0.296 86 F C 2.460 178.271 175.800 0.017 0.000 1.133 86 F CA 1.278 59.287 58.000 0.015 0.000 1.188 86 F CB -1.128 37.883 39.000 0.019 0.000 0.968 86 F HN 0.175 nan 8.300 nan 0.000 0.476 87 A N 0.909 123.809 122.820 0.134 0.000 1.894 87 A HA -0.298 4.022 4.320 0.000 0.000 0.220 87 A C 2.171 179.725 177.584 -0.050 0.000 1.237 87 A CA 2.682 54.740 52.037 0.034 0.000 0.660 87 A CB -1.322 17.735 19.000 0.096 0.000 0.835 87 A HN 0.438 nan 8.150 nan 0.000 0.461 88 I N 0.177 120.731 120.570 -0.028 0.000 2.179 88 I HA -0.172 3.998 4.170 0.000 0.000 0.242 88 I C 2.619 178.691 176.117 -0.075 0.000 1.088 88 I CA 1.669 62.944 61.300 -0.042 0.000 1.357 88 I CB -1.918 36.066 38.000 -0.026 0.000 1.051 88 I HN 0.285 nan 8.210 nan 0.000 0.409 89 S N 1.291 116.932 115.700 -0.099 0.000 2.406 89 S HA -0.249 4.222 4.470 0.000 0.000 0.242 89 S C 2.038 176.552 174.600 -0.144 0.000 1.079 89 S CA 2.137 60.261 58.200 -0.126 0.000 1.133 89 S CB -0.596 62.493 63.200 -0.186 0.000 1.005 89 S HN 0.446 nan 8.310 nan 0.000 0.443 90 I N 0.555 121.001 120.570 -0.207 0.000 2.339 90 I HA -0.048 4.122 4.170 0.000 0.000 0.245 90 I C 2.168 178.231 176.117 -0.090 0.000 1.096 90 I CA 0.571 61.773 61.300 -0.163 0.000 1.408 90 I CB -0.380 37.488 38.000 -0.219 0.000 1.092 90 I HN 0.165 nan 8.210 nan 0.000 0.423 91 L N 0.952 122.131 121.223 -0.074 0.000 1.956 91 L HA -0.289 4.051 4.340 0.000 0.000 0.216 91 L C 2.728 179.569 176.870 -0.048 0.000 1.073 91 L CA 2.025 56.840 54.840 -0.042 0.000 0.762 91 L CB -0.891 41.158 42.059 -0.018 0.000 0.889 91 L HN 0.434 nan 8.230 nan 0.000 0.433 92 Q N -0.246 119.527 119.800 -0.045 0.000 2.585 92 Q HA -0.241 4.099 4.340 0.000 0.000 0.219 92 Q C 1.337 177.310 176.000 -0.044 0.000 0.984 92 Q CA 1.259 57.037 55.803 -0.041 0.000 0.915 92 Q CB -0.201 28.516 28.738 -0.034 0.000 0.967 92 Q HN 0.639 nan 8.270 nan 0.000 0.530 93 Q N 0.090 119.860 119.800 -0.051 0.000 2.217 93 Q HA 0.297 4.637 4.340 0.000 0.000 0.217 93 Q C -0.394 175.574 176.000 -0.053 0.000 0.844 93 Q CA -0.278 55.497 55.803 -0.045 0.000 0.957 93 Q CB 0.784 29.499 28.738 -0.038 0.000 1.127 93 Q HN 0.401 nan 8.270 nan 0.000 0.503 94 I N 2.383 122.905 120.570 -0.080 0.000 2.352 94 I HA -0.003 4.167 4.170 0.000 0.000 0.290 94 I C 0.230 176.257 176.117 -0.150 0.000 1.036 94 I CA 0.008 61.228 61.300 -0.133 0.000 1.336 94 I CB 0.835 38.710 38.000 -0.209 0.000 1.407 94 I HN -0.063 nan 8.210 nan 0.000 0.497 95 E N 7.219 127.346 120.200 -0.122 0.000 2.175 95 E HA -0.053 4.297 4.350 0.000 0.000 0.247 95 E C 0.798 177.279 176.600 -0.200 0.000 1.259 95 E CA 0.007 56.340 56.400 -0.112 0.000 0.969 95 E CB 0.138 29.806 29.700 -0.053 0.000 1.051 95 E HN 0.616 nan 8.360 nan 0.000 0.448 96 L N 1.841 122.949 121.223 -0.193 0.000 2.551 96 L HA -0.180 4.160 4.340 0.000 0.000 0.230 96 L C 1.068 177.936 176.870 -0.004 0.000 1.163 96 L CA 0.892 55.622 54.840 -0.184 0.000 0.826 96 L CB -0.222 41.793 42.059 -0.073 0.000 0.943 96 L HN 0.436 nan 8.230 nan 0.000 0.452 97 D N -0.541 119.856 120.400 -0.005 0.000 2.469 97 D HA 0.130 4.770 4.640 0.000 0.000 0.213 97 D C 0.184 176.496 176.300 0.020 0.000 1.135 97 D CA -0.104 53.912 54.000 0.027 0.000 0.834 97 D CB 1.006 41.809 40.800 0.006 0.000 1.009 97 D HN 0.072 nan 8.370 nan 0.000 0.507 98 L N 1.849 123.081 121.223 0.015 0.000 2.295 98 L HA 0.168 4.508 4.340 0.000 0.000 0.288 98 L C 0.378 177.275 176.870 0.044 0.000 1.079 98 L CA -0.334 54.488 54.840 -0.030 0.000 0.830 98 L CB 0.894 42.914 42.059 -0.065 0.000 1.200 98 L HN -0.359 nan 8.230 nan 0.000 0.438 99 K N 4.149 124.527 120.400 -0.037 0.000 2.449 99 K HA 0.592 4.912 4.320 0.000 0.000 0.237 99 K C -0.625 175.892 176.600 -0.138 0.000 1.265 99 K CA 0.284 56.530 56.287 -0.069 0.000 1.193 99 K CB -0.306 32.142 32.500 -0.087 0.000 1.515 99 K HN 0.700 nan 8.250 nan 0.000 0.259 100 A N 0.516 123.280 122.820 -0.094 0.000 2.564 100 A HA 0.577 4.897 4.320 0.000 0.000 0.288 100 A C -0.847 176.760 177.584 0.039 0.000 1.164 100 A CA -0.835 51.127 52.037 -0.125 0.000 0.712 100 A CB 1.202 19.958 19.000 -0.407 0.000 1.303 100 A HN 0.281 nan 8.150 nan 0.000 0.418 101 T N 1.420 116.011 114.554 0.063 0.000 2.749 101 T HA 0.360 4.710 4.350 0.000 0.000 0.295 101 T C 0.682 175.467 174.700 0.142 0.000 0.936 101 T CA 0.258 62.423 62.100 0.110 0.000 1.060 101 T CB 0.929 69.853 68.868 0.093 0.000 0.904 101 T HN 0.611 nan 8.240 nan 0.000 0.500 102 Q N 1.356 121.241 119.800 0.143 0.000 2.378 102 Q HA 0.416 4.756 4.340 0.000 0.000 0.229 102 Q C 0.550 176.610 176.000 0.099 0.000 0.882 102 Q CA -0.069 55.806 55.803 0.120 0.000 0.936 102 Q CB 0.805 29.594 28.738 0.085 0.000 1.092 102 Q HN 0.724 nan 8.270 nan 0.000 0.535 103 A N 0.696 123.580 122.820 0.106 0.000 2.435 103 A HA 0.660 4.980 4.320 0.000 0.000 0.304 103 A C -1.829 175.843 177.584 0.148 0.000 1.064 103 A CA -0.529 51.577 52.037 0.115 0.000 0.727 103 A CB 1.505 20.549 19.000 0.073 0.000 1.284 103 A HN 0.101 nan 8.150 nan 0.000 0.415 104 L N 2.421 123.770 121.223 0.210 0.000 2.343 104 L HA 0.666 5.007 4.340 0.000 0.000 0.278 104 L C -1.165 175.873 176.870 0.281 0.000 0.996 104 L CA -0.547 54.448 54.840 0.259 0.000 0.831 104 L CB 1.483 43.741 42.059 0.332 0.000 1.232 104 L HN 0.414 nan 8.230 nan 0.000 0.413 105 V N 6.371 126.409 119.914 0.206 0.000 2.384 105 V HA 0.478 4.598 4.120 0.000 0.000 0.287 105 V C 0.084 176.262 176.094 0.139 0.000 1.020 105 V CA -0.613 61.792 62.300 0.176 0.000 0.850 105 V CB 1.565 33.514 31.823 0.210 0.000 0.987 105 V HN 0.573 nan 8.190 nan 0.000 0.436 106 L N 4.386 125.661 121.223 0.086 0.000 2.325 106 L HA 0.902 5.242 4.340 0.000 0.000 0.279 106 L C 0.288 177.157 176.870 -0.001 0.000 1.054 106 L CA -0.287 54.579 54.840 0.044 0.000 0.804 106 L CB 1.627 43.714 42.059 0.046 0.000 1.200 106 L HN 0.746 nan 8.230 nan 0.000 0.436 107 A N 3.790 126.589 122.820 -0.034 0.000 2.469 107 A HA 0.766 5.086 4.320 0.000 0.000 0.299 107 A C -2.296 175.259 177.584 -0.048 0.000 1.098 107 A CA -1.231 50.786 52.037 -0.034 0.000 0.737 107 A CB 1.646 20.634 19.000 -0.020 0.000 1.312 107 A HN 0.531 nan 8.150 nan 0.000 0.414 108 P HA 0.067 nan 4.420 nan 0.000 0.241 108 P C 0.317 177.715 177.300 0.162 0.000 1.191 108 P CA 1.229 64.393 63.100 0.106 0.000 0.771 108 P CB 0.113 31.896 31.700 0.140 0.000 0.929 109 T N -4.782 109.822 114.554 0.083 0.000 2.889 109 T HA 0.385 4.736 4.350 0.000 0.000 0.315 109 T C 0.974 175.705 174.700 0.053 0.000 1.291 109 T CA -0.939 61.222 62.100 0.102 0.000 1.028 109 T CB 1.749 70.671 68.868 0.090 0.000 1.235 109 T HN -0.208 nan 8.240 nan 0.000 0.491 110 R N 0.640 121.176 120.500 0.060 0.000 2.103 110 R HA -0.156 4.184 4.340 0.000 0.000 0.242 110 R C 2.151 178.465 176.300 0.023 0.000 1.142 110 R CA 2.006 58.129 56.100 0.037 0.000 0.960 110 R CB -0.369 29.958 30.300 0.045 0.000 0.858 110 R HN 0.856 nan 8.270 nan 0.000 0.439 111 E N 1.052 121.269 120.200 0.028 0.000 2.038 111 E HA -0.198 4.152 4.350 0.000 0.000 0.195 111 E C 2.072 178.677 176.600 0.008 0.000 1.000 111 E CA 0.947 57.357 56.400 0.017 0.000 0.803 111 E CB -0.049 29.663 29.700 0.020 0.000 0.750 111 E HN 0.251 nan 8.360 nan 0.000 0.448 112 L N 0.373 121.600 121.223 0.007 0.000 2.079 112 L HA -0.194 4.146 4.340 0.000 0.000 0.210 112 L C 2.445 179.308 176.870 -0.012 0.000 1.081 112 L CA 1.512 56.347 54.840 -0.009 0.000 0.752 112 L CB -0.605 41.444 42.059 -0.016 0.000 0.896 112 L HN 0.229 nan 8.230 nan 0.000 0.433 113 A N -0.770 122.048 122.820 -0.004 0.000 1.892 113 A HA -0.286 4.034 4.320 0.000 0.000 0.218 113 A C 2.106 179.685 177.584 -0.008 0.000 1.188 113 A CA 1.676 53.712 52.037 -0.002 0.000 0.631 113 A CB -0.590 18.409 19.000 -0.002 0.000 0.822 113 A HN 0.496 nan 8.150 nan 0.000 0.447 114 Q N -0.432 119.359 119.800 -0.014 0.000 2.084 114 Q HA -0.196 4.145 4.340 0.000 0.000 0.202 114 Q C 2.252 178.252 176.000 -0.001 0.000 0.978 114 Q CA 1.867 57.658 55.803 -0.020 0.000 0.844 114 Q CB -0.424 28.305 28.738 -0.014 0.000 0.898 114 Q HN 0.842 nan 8.270 nan 0.000 0.426 115 Q N -0.134 119.669 119.800 0.004 0.000 2.002 115 Q HA -0.138 4.203 4.340 0.000 0.000 0.204 115 Q C 2.271 178.285 176.000 0.024 0.000 0.988 115 Q CA 1.374 57.184 55.803 0.011 0.000 0.843 115 Q CB -0.239 28.499 28.738 0.001 0.000 0.908 115 Q HN 0.362 nan 8.270 nan 0.000 0.420 116 I N 0.804 121.387 120.570 0.020 0.000 2.185 116 I HA -0.364 3.806 4.170 0.000 0.000 0.246 116 I C 2.792 178.965 176.117 0.093 0.000 1.088 116 I CA 1.326 62.666 61.300 0.066 0.000 1.347 116 I CB -0.408 37.637 38.000 0.076 0.000 1.041 116 I HN 0.350 nan 8.210 nan 0.000 0.415 117 Q N 1.373 121.206 119.800 0.055 0.000 2.046 117 Q HA -0.244 4.097 4.340 0.000 0.000 0.200 117 Q C 2.163 178.194 176.000 0.051 0.000 0.975 117 Q CA 1.679 57.510 55.803 0.047 0.000 0.836 117 Q CB -0.055 28.679 28.738 -0.006 0.000 0.896 117 Q HN 0.325 nan 8.270 nan 0.000 0.428 118 K N -0.405 120.018 120.400 0.039 0.000 2.077 118 K HA -0.170 4.150 4.320 0.000 0.000 0.213 118 K C 2.057 178.697 176.600 0.066 0.000 1.051 118 K CA 1.889 58.205 56.287 0.047 0.000 0.929 118 K CB -0.234 32.289 32.500 0.039 0.000 0.715 118 K HN 0.082 nan 8.250 nan 0.000 0.451 119 V N -0.475 119.483 119.914 0.074 0.000 2.407 119 V HA -0.181 3.939 4.120 0.000 0.000 0.245 119 V C 2.101 178.252 176.094 0.095 0.000 1.041 119 V CA 1.411 63.762 62.300 0.084 0.000 1.040 119 V CB -0.109 31.769 31.823 0.092 0.000 0.671 119 V HN 0.125 nan 8.190 nan 0.000 0.455 120 V N -0.464 119.514 119.914 0.107 0.000 2.287 120 V HA -0.328 3.792 4.120 0.000 0.000 0.248 120 V C 2.527 178.681 176.094 0.099 0.000 1.053 120 V CA 2.040 64.401 62.300 0.101 0.000 1.027 120 V CB -0.625 31.260 31.823 0.105 0.000 0.646 120 V HN 0.405 nan 8.190 nan 0.000 0.447 121 M N -0.386 119.272 119.600 0.096 0.000 2.175 121 M HA -0.060 4.420 4.480 0.000 0.000 0.264 121 M C 2.461 178.840 176.300 0.131 0.000 1.063 121 M CA 1.969 57.331 55.300 0.103 0.000 1.119 121 M CB -1.545 31.105 32.600 0.082 0.000 1.377 121 M HN 0.407 nan 8.290 nan 0.000 0.415 122 A N 0.166 123.058 122.820 0.120 0.000 1.958 122 A HA -0.189 4.131 4.320 0.000 0.000 0.221 122 A C 2.193 179.891 177.584 0.190 0.000 1.178 122 A CA 1.662 53.786 52.037 0.146 0.000 0.642 122 A CB -0.922 18.139 19.000 0.101 0.000 0.816 122 A HN 0.511 nan 8.150 nan 0.000 0.453 123 L N -1.801 119.500 121.223 0.129 0.000 2.529 123 L HA 0.159 4.499 4.340 0.000 0.000 0.223 123 L C 2.331 179.312 176.870 0.184 0.000 1.113 123 L CA 0.495 55.383 54.840 0.081 0.000 0.861 123 L CB 0.062 42.134 42.059 0.022 0.000 1.012 123 L HN 0.451 nan 8.230 nan 0.000 0.461 124 G N -1.755 107.172 108.800 0.212 0.000 2.762 124 G HA2 -0.102 3.859 3.960 0.000 0.000 0.209 124 G HA3 -0.102 3.859 3.960 0.000 0.000 0.209 124 G C 1.035 176.045 174.900 0.183 0.000 1.134 124 G CA -0.090 45.115 45.100 0.174 0.000 0.781 124 G HN 0.113 nan 8.290 nan 0.000 0.528 125 D N 0.327 120.837 120.400 0.182 0.000 2.218 125 D HA -0.081 4.559 4.640 0.000 0.000 0.204 125 D C 1.709 177.962 176.300 -0.079 0.000 0.976 125 D CA 0.682 54.692 54.000 0.017 0.000 0.853 125 D CB 0.069 40.814 40.800 -0.092 0.000 0.939 125 D HN 0.429 nan 8.370 nan 0.000 0.481 126 Y N 0.945 121.261 120.300 0.026 0.000 2.060 126 Y HA -0.173 4.377 4.550 0.000 0.000 0.276 126 Y C 2.807 178.717 175.900 0.018 0.000 1.127 126 Y CA 0.905 59.016 58.100 0.020 0.000 1.104 126 Y CB -0.578 37.892 38.460 0.017 0.000 0.983 126 Y HN -0.139 nan 8.280 nan 0.000 0.483 127 M N -0.636 119.084 119.600 0.200 0.000 2.192 127 M HA -0.116 4.364 4.480 0.000 0.000 0.259 127 M C 1.667 178.010 176.300 0.073 0.000 1.071 127 M CA 1.813 57.175 55.300 0.102 0.000 1.082 127 M CB -1.006 31.637 32.600 0.072 0.000 1.373 127 M HN 0.649 nan 8.290 nan 0.000 0.408 128 G N 0.573 109.419 108.800 0.077 0.000 2.130 128 G HA2 -0.080 3.881 3.960 0.000 0.000 0.216 128 G HA3 -0.080 3.881 3.960 0.000 0.000 0.216 128 G C 0.005 174.987 174.900 0.137 0.000 0.999 128 G CA 0.003 45.147 45.100 0.075 0.000 0.686 128 G HN 0.823 nan 8.290 nan 0.000 0.515 129 A N 0.044 122.950 122.820 0.144 0.000 2.310 129 A HA 0.878 5.198 4.320 0.000 0.000 0.299 129 A C 0.655 178.378 177.584 0.233 0.000 1.147 129 A CA 0.645 52.822 52.037 0.233 0.000 0.818 129 A CB 0.938 20.011 19.000 0.121 0.000 1.096 129 A HN 1.946 nan 8.150 nan 0.000 0.495 130 S N 0.089 115.979 115.700 0.317 0.000 2.532 130 S HA 0.660 5.131 4.470 0.000 0.000 0.301 130 S C -0.712 173.962 174.600 0.123 0.000 1.083 130 S CA -0.682 57.586 58.200 0.112 0.000 1.025 130 S CB 1.214 64.382 63.200 -0.053 0.000 1.056 130 S HN 1.616 nan 8.310 nan 0.000 0.494 131 C N 2.807 122.171 119.300 0.107 0.000 2.716 131 C HA 0.698 5.158 4.460 0.000 0.000 0.366 131 C C -1.300 173.766 174.990 0.126 0.000 1.073 131 C CA -0.283 58.805 59.018 0.117 0.000 1.260 131 C CB 0.097 27.900 27.740 0.104 0.000 1.755 131 C HN 1.178 nan 8.230 nan 0.000 0.475 132 H N 3.416 122.513 119.070 0.045 0.000 2.495 132 H HA 0.719 5.275 4.556 0.000 0.000 0.348 132 H C -0.127 175.231 175.328 0.049 0.000 1.113 132 H CA 0.453 56.523 56.048 0.037 0.000 1.195 132 H CB 1.871 31.645 29.762 0.019 0.000 1.521 132 H HN 0.967 nan 8.280 nan 0.000 0.509 133 A N 4.132 126.584 122.820 -0.614 0.000 2.252 133 A HA 0.337 4.657 4.320 0.000 0.000 0.309 133 A C -0.166 177.186 177.584 -0.387 0.000 1.285 133 A CA -0.642 51.191 52.037 -0.341 0.000 0.900 133 A CB -0.439 18.430 19.000 -0.218 0.000 1.157 133 A HN 0.866 nan 8.150 nan 0.000 0.536 134 C N 3.081 122.367 119.300 -0.025 0.000 2.638 134 C HA 0.159 4.619 4.460 0.000 0.000 0.410 134 C C 1.393 176.418 174.990 0.058 0.000 1.404 134 C CA 0.133 59.219 59.018 0.114 0.000 1.651 134 C CB -1.235 26.587 27.740 0.137 0.000 2.495 134 C HN 0.795 nan 8.230 nan 0.000 0.606 135 I N 1.799 122.420 120.570 0.085 0.000 4.456 135 I HA 0.288 4.458 4.170 0.000 0.000 0.329 135 I C 1.605 177.765 176.117 0.071 0.000 1.313 135 I CA 1.575 62.909 61.300 0.057 0.000 1.205 135 I CB -0.679 37.337 38.000 0.026 0.000 1.179 135 I HN 1.045 nan 8.210 nan 0.000 0.419 136 G N 0.785 109.637 108.800 0.086 0.000 2.575 136 G HA2 0.206 4.166 3.960 0.000 0.000 0.267 136 G HA3 0.206 4.166 3.960 0.000 0.000 0.267 136 G C 0.614 175.548 174.900 0.056 0.000 1.264 136 G CA -0.234 44.908 45.100 0.071 0.000 0.935 136 G HN 1.374 nan 8.290 nan 0.000 0.568 137 G N -3.552 105.277 108.800 0.048 0.000 2.548 137 G HA2 0.308 4.268 3.960 0.000 0.000 0.208 137 G HA3 0.308 4.268 3.960 0.000 0.000 0.208 137 G C 1.427 176.345 174.900 0.031 0.000 1.308 137 G CA 1.749 46.873 45.100 0.039 0.000 0.924 137 G HN 2.641 nan 8.290 nan 0.000 0.540 138 T N -1.888 112.682 114.554 0.026 0.000 2.803 138 T HA -0.099 4.251 4.350 0.000 0.000 0.269 138 T C 1.396 176.105 174.700 0.014 0.000 1.052 138 T CA 2.110 64.221 62.100 0.019 0.000 1.136 138 T CB -0.224 68.654 68.868 0.017 0.000 0.864 138 T HN 0.570 nan 8.240 nan 0.000 0.467 139 N N 1.774 120.484 118.700 0.017 0.000 2.327 139 N HA 0.208 4.948 4.740 0.000 0.000 0.231 139 N C 1.702 177.211 175.510 -0.001 0.000 1.130 139 N CA 0.362 53.416 53.050 0.008 0.000 0.845 139 N CB 0.441 38.935 38.487 0.012 0.000 1.073 139 N HN 0.506 nan 8.380 nan 0.000 0.496 140 V N 0.063 119.978 119.914 0.002 0.000 2.222 140 V HA -0.353 3.767 4.120 0.000 0.000 0.252 140 V C 2.465 178.524 176.094 -0.060 0.000 1.060 140 V CA 1.772 64.064 62.300 -0.013 0.000 1.027 140 V CB -0.787 31.036 31.823 -0.000 0.000 0.644 140 V HN 0.255 nan 8.190 nan 0.000 0.448 141 R N 0.910 121.375 120.500 -0.058 0.000 2.113 141 R HA -0.231 4.109 4.340 0.000 0.000 0.244 141 R C 2.348 178.582 176.300 -0.109 0.000 1.142 141 R CA 2.102 58.148 56.100 -0.090 0.000 0.953 141 R CB -0.709 29.556 30.300 -0.059 0.000 0.860 141 R HN 0.633 nan 8.270 nan 0.000 0.438 142 A N 0.555 123.328 122.820 -0.078 0.000 1.873 142 A HA -0.233 4.087 4.320 0.000 0.000 0.215 142 A C 1.985 179.495 177.584 -0.123 0.000 1.186 142 A CA 1.644 53.630 52.037 -0.085 0.000 0.616 142 A CB -0.726 18.242 19.000 -0.054 0.000 0.823 142 A HN 0.614 nan 8.150 nan 0.000 0.442 143 E N -0.324 119.809 120.200 -0.111 0.000 2.082 143 E HA -0.247 4.103 4.350 0.000 0.000 0.215 143 E C 1.804 178.263 176.600 -0.235 0.000 1.048 143 E CA 2.365 58.665 56.400 -0.166 0.000 0.869 143 E CB -0.305 29.365 29.700 -0.049 0.000 0.773 143 E HN 0.273 nan 8.360 nan 0.000 0.466 144 V N 0.531 120.300 119.914 -0.242 0.000 2.515 144 V HA -0.254 3.866 4.120 0.000 0.000 0.250 144 V C 2.360 178.245 176.094 -0.349 0.000 1.058 144 V CA 2.105 64.167 62.300 -0.396 0.000 1.064 144 V CB -0.500 30.936 31.823 -0.644 0.000 0.675 144 V HN 0.342 nan 8.190 nan 0.000 0.461 145 Q N -0.218 119.433 119.800 -0.247 0.000 2.079 145 Q HA -0.221 4.119 4.340 0.000 0.000 0.200 145 Q C 2.378 178.283 176.000 -0.158 0.000 0.974 145 Q CA 1.759 57.454 55.803 -0.180 0.000 0.840 145 Q CB -0.226 28.434 28.738 -0.131 0.000 0.898 145 Q HN 0.598 nan 8.270 nan 0.000 0.430 146 K N 0.685 120.978 120.400 -0.179 0.000 1.985 146 K HA -0.209 4.111 4.320 0.000 0.000 0.210 146 K C 1.955 178.451 176.600 -0.174 0.000 1.047 146 K CA 1.034 57.214 56.287 -0.178 0.000 0.932 146 K CB -0.148 32.214 32.500 -0.231 0.000 0.716 146 K HN 0.032 nan 8.250 nan 0.000 0.439 147 L N 2.006 123.103 121.223 -0.209 0.000 1.997 147 L HA -0.321 4.019 4.340 0.000 0.000 0.227 147 L C 2.695 179.520 176.870 -0.074 0.000 1.087 147 L CA 2.041 56.803 54.840 -0.131 0.000 0.797 147 L CB -0.961 41.037 42.059 -0.103 0.000 0.902 147 L HN 0.381 nan 8.230 nan 0.000 0.441 148 Q N -1.746 118.010 119.800 -0.072 0.000 1.975 148 Q HA -0.257 4.083 4.340 0.000 0.000 0.205 148 Q C 2.312 178.282 176.000 -0.050 0.000 0.990 148 Q CA 2.207 57.990 55.803 -0.034 0.000 0.845 148 Q CB -0.251 28.468 28.738 -0.032 0.000 0.913 148 Q HN 0.461 nan 8.270 nan 0.000 0.420 149 M N -0.073 119.485 119.600 -0.071 0.000 2.213 149 M HA -0.185 4.296 4.480 0.000 0.000 0.263 149 M C 0.709 176.967 176.300 -0.071 0.000 1.062 149 M CA 1.547 56.809 55.300 -0.065 0.000 1.105 149 M CB 0.149 32.708 32.600 -0.068 0.000 1.385 149 M HN 0.204 nan 8.290 nan 0.000 0.417 150 E N -0.550 119.598 120.200 -0.086 0.000 2.660 150 E HA 0.402 4.752 4.350 0.000 0.000 0.216 150 E C 0.141 176.671 176.600 -0.116 0.000 0.986 150 E CA -0.013 56.326 56.400 -0.102 0.000 1.037 150 E CB 0.338 29.974 29.700 -0.106 0.000 1.041 150 E HN 0.269 nan 8.360 nan 0.000 0.480 151 A N 2.920 125.688 122.820 -0.087 0.000 1.716 151 A HA -0.164 4.156 4.320 0.000 0.000 0.234 151 A C -2.335 175.190 177.584 -0.098 0.000 1.206 151 A CA -0.072 51.924 52.037 -0.068 0.000 0.747 151 A CB -1.290 17.672 19.000 -0.062 0.000 1.176 151 A HN 0.142 nan 8.150 nan 0.000 0.274 152 P HA 0.261 nan 4.420 nan 0.000 0.274 152 P C 0.794 178.080 177.300 -0.023 0.000 1.246 152 P CA -0.213 62.825 63.100 -0.102 0.000 0.795 152 P CB 0.377 32.075 31.700 -0.004 0.000 1.006 153 H N -0.040 119.047 119.070 0.029 0.000 2.357 153 H HA 0.071 4.627 4.556 0.000 0.000 0.301 153 H C 0.455 175.810 175.328 0.046 0.000 1.082 153 H CA 0.763 56.826 56.048 0.026 0.000 1.342 153 H CB -0.026 29.748 29.762 0.021 0.000 1.389 153 H HN 0.235 nan 8.280 nan 0.000 0.511 154 I N 1.667 122.352 120.570 0.191 0.000 2.447 154 I HA 0.173 4.344 4.170 0.000 0.000 0.287 154 I C -1.015 175.182 176.117 0.133 0.000 1.023 154 I CA -0.641 60.744 61.300 0.142 0.000 1.083 154 I CB 2.455 40.526 38.000 0.120 0.000 1.245 154 I HN 0.062 nan 8.210 nan 0.000 0.434 155 I N 6.886 127.536 120.570 0.133 0.000 2.377 155 I HA 0.465 4.635 4.170 0.000 0.000 0.293 155 I C -0.226 175.968 176.117 0.128 0.000 0.987 155 I CA -0.719 60.663 61.300 0.137 0.000 1.185 155 I CB 1.843 39.925 38.000 0.138 0.000 1.341 155 I HN 0.235 nan 8.210 nan 0.000 0.455 156 V N 5.707 125.681 119.914 0.100 0.000 2.789 156 V HA 1.040 5.160 4.120 0.000 0.000 0.311 156 V C -0.388 175.740 176.094 0.056 0.000 1.073 156 V CA 0.065 62.419 62.300 0.089 0.000 0.921 156 V CB 1.735 33.612 31.823 0.090 0.000 1.009 156 V HN 0.970 nan 8.190 nan 0.000 0.426 157 G N 2.824 111.654 108.800 0.051 0.000 2.349 157 G HA2 0.493 4.453 3.960 0.000 0.000 0.294 157 G HA3 0.493 4.453 3.960 0.000 0.000 0.294 157 G C -0.478 174.408 174.900 -0.023 0.000 1.380 157 G CA 0.009 45.123 45.100 0.024 0.000 0.811 157 G HN 1.468 nan 8.290 nan 0.000 0.519 158 T N -0.743 113.765 114.554 -0.077 0.000 2.900 158 T HA 0.434 4.784 4.350 0.000 0.000 0.307 158 T C -1.360 173.171 174.700 -0.282 0.000 1.065 158 T CA -0.651 61.278 62.100 -0.284 0.000 1.105 158 T CB 1.662 70.369 68.868 -0.268 0.000 0.979 158 T HN 0.137 nan 8.240 nan 0.000 0.544 159 P HA -0.028 nan 4.420 nan 0.000 0.216 159 P C 1.798 179.121 177.300 0.039 0.000 1.150 159 P CA 1.387 64.387 63.100 -0.167 0.000 0.843 159 P CB -0.398 31.183 31.700 -0.197 0.000 0.787 160 G N -0.298 108.510 108.800 0.013 0.000 2.433 160 G HA2 -0.264 3.696 3.960 0.000 0.000 0.216 160 G HA3 -0.264 3.696 3.960 0.000 0.000 0.216 160 G C 1.784 176.824 174.900 0.233 0.000 1.186 160 G CA 0.722 45.987 45.100 0.276 0.000 0.779 160 G HN 0.193 nan 8.290 nan 0.000 0.543 161 R N -0.401 120.187 120.500 0.146 0.000 2.066 161 R HA -0.004 4.336 4.340 0.000 0.000 0.232 161 R C 2.728 179.101 176.300 0.123 0.000 1.131 161 R CA 1.262 57.440 56.100 0.131 0.000 0.955 161 R CB -0.426 29.937 30.300 0.105 0.000 0.851 161 R HN 0.244 nan 8.270 nan 0.000 0.432 162 V N 0.723 120.708 119.914 0.118 0.000 2.295 162 V HA -0.255 3.865 4.120 0.000 0.000 0.246 162 V C 1.998 178.166 176.094 0.124 0.000 1.049 162 V CA 1.961 64.334 62.300 0.122 0.000 1.024 162 V CB -0.638 31.267 31.823 0.136 0.000 0.648 162 V HN 0.340 nan 8.190 nan 0.000 0.447 163 F N 1.740 121.732 119.950 0.070 0.000 2.091 163 F HA -0.255 4.273 4.527 0.000 0.000 0.299 163 F C 2.153 177.981 175.800 0.046 0.000 1.103 163 F CA 2.302 60.340 58.000 0.064 0.000 1.228 163 F CB -0.609 38.444 39.000 0.089 0.000 0.984 163 F HN 0.322 nan 8.300 nan 0.000 0.477 164 D N -0.413 119.927 120.400 -0.100 0.000 2.123 164 D HA -0.221 4.419 4.640 0.000 0.000 0.196 164 D C 2.191 178.356 176.300 -0.225 0.000 0.992 164 D CA 1.815 55.702 54.000 -0.189 0.000 0.833 164 D CB -0.022 40.799 40.800 0.035 0.000 0.954 164 D HN 0.209 nan 8.370 nan 0.000 0.455 165 M N -0.291 119.261 119.600 -0.080 0.000 2.229 165 M HA -0.054 4.426 4.480 0.000 0.000 0.264 165 M C 2.319 178.529 176.300 -0.149 0.000 1.063 165 M CA 0.795 56.093 55.300 -0.004 0.000 1.114 165 M CB -0.732 31.938 32.600 0.116 0.000 1.387 165 M HN 0.208 nan 8.290 nan 0.000 0.420 166 L N 0.138 121.236 121.223 -0.207 0.000 2.044 166 L HA -0.189 4.151 4.340 0.000 0.000 0.205 166 L C 2.078 178.751 176.870 -0.329 0.000 1.075 166 L CA 1.192 55.905 54.840 -0.210 0.000 0.747 166 L CB -0.473 41.489 42.059 -0.161 0.000 0.903 166 L HN 0.320 nan 8.230 nan 0.000 0.435 167 N N 0.428 118.792 118.700 -0.560 0.000 2.609 167 N HA -0.155 4.585 4.740 0.000 0.000 0.190 167 N C 1.123 176.388 175.510 -0.408 0.000 1.157 167 N CA 0.481 53.190 53.050 -0.569 0.000 0.918 167 N CB 0.176 38.068 38.487 -0.991 0.000 0.978 167 N HN 0.261 nan 8.380 nan 0.000 0.448 168 R N -0.891 119.330 120.500 -0.464 0.000 2.668 168 R HA 0.339 4.679 4.340 0.000 0.000 0.435 168 R C -0.265 175.642 176.300 -0.655 0.000 1.059 168 R CA -0.411 55.380 56.100 -0.514 0.000 1.073 168 R CB 0.156 30.128 30.300 -0.548 0.000 1.401 168 R HN -0.180 nan 8.270 nan 0.000 0.590 169 R N -0.514 119.740 120.500 -0.410 0.000 3.963 169 R HA -0.187 4.154 4.340 0.000 0.000 0.394 169 R C -0.298 175.952 176.300 -0.084 0.000 1.131 169 R CA 1.321 57.290 56.100 -0.217 0.000 1.059 169 R CB -3.089 27.121 30.300 -0.149 0.000 1.614 169 R HN 0.617 nan 8.270 nan 0.000 0.546 170 Y N -0.598 119.670 120.300 -0.054 0.000 2.583 170 Y HA 0.174 4.724 4.550 0.000 0.000 0.293 170 Y C 1.003 176.882 175.900 -0.036 0.000 1.157 170 Y CA 0.370 58.444 58.100 -0.044 0.000 1.315 170 Y CB 0.453 38.887 38.460 -0.043 0.000 1.021 170 Y HN 0.128 nan 8.280 nan 0.000 0.536 171 L N -0.504 120.778 121.223 0.099 0.000 2.641 171 L HA 0.335 4.675 4.340 0.000 0.000 0.261 171 L C -1.105 175.778 176.870 0.022 0.000 0.926 171 L CA -0.486 54.392 54.840 0.063 0.000 0.917 171 L CB 1.825 43.928 42.059 0.072 0.000 1.361 171 L HN -0.260 nan 8.230 nan 0.000 0.417 172 S N 4.235 119.956 115.700 0.036 0.000 2.509 172 S HA 0.663 5.133 4.470 0.000 0.000 0.297 172 S C -1.921 172.694 174.600 0.025 0.000 1.118 172 S CA -1.396 56.821 58.200 0.028 0.000 1.074 172 S CB 1.501 64.740 63.200 0.064 0.000 1.038 172 S HN 0.619 nan 8.310 nan 0.000 0.498 173 P HA 0.071 nan 4.420 nan 0.000 0.236 173 P C 1.038 178.304 177.300 -0.056 0.000 1.177 173 P CA 0.350 63.415 63.100 -0.058 0.000 0.773 173 P CB 0.157 31.791 31.700 -0.110 0.000 0.878 174 K N 0.545 120.927 120.400 -0.031 0.000 2.034 174 K HA -0.188 4.133 4.320 0.000 0.000 0.214 174 K C 1.098 177.508 176.600 -0.317 0.000 1.051 174 K CA 1.754 57.943 56.287 -0.164 0.000 0.931 174 K CB -0.711 31.724 32.500 -0.109 0.000 0.715 174 K HN 0.151 nan 8.250 nan 0.000 0.446 175 Y N -0.266 120.019 120.300 -0.026 0.000 2.607 175 Y HA 0.314 4.864 4.550 0.000 0.000 0.266 175 Y C -0.308 175.586 175.900 -0.010 0.000 1.178 175 Y CA -0.625 57.466 58.100 -0.014 0.000 1.226 175 Y CB 0.292 38.755 38.460 0.004 0.000 1.144 175 Y HN -0.089 nan 8.280 nan 0.000 0.528 176 I N 2.582 123.191 120.570 0.066 0.000 2.372 176 I HA -0.006 4.165 4.170 0.000 0.000 0.298 176 I C 1.063 177.189 176.117 0.015 0.000 1.137 176 I CA 0.273 61.601 61.300 0.046 0.000 1.314 176 I CB 0.556 38.559 38.000 0.005 0.000 1.444 176 I HN 0.305 nan 8.210 nan 0.000 0.541 177 K N 5.608 126.034 120.400 0.043 0.000 2.379 177 K HA 0.206 4.526 4.320 0.000 0.000 0.194 177 K C 0.508 177.139 176.600 0.052 0.000 1.031 177 K CA 0.309 56.611 56.287 0.025 0.000 1.037 177 K CB 0.720 33.234 32.500 0.023 0.000 0.824 177 K HN 0.502 nan 8.250 nan 0.000 0.516 178 M N 1.026 120.678 119.600 0.087 0.000 2.326 178 M HA 0.396 4.876 4.480 0.000 0.000 0.292 178 M C -2.049 174.398 176.300 0.244 0.000 1.081 178 M CA -1.047 54.332 55.300 0.131 0.000 0.919 178 M CB 1.947 34.592 32.600 0.075 0.000 1.634 178 M HN 0.041 nan 8.290 nan 0.000 0.451 179 F N 5.743 125.736 119.950 0.072 0.000 2.539 179 F HA 0.694 5.221 4.527 0.000 0.000 0.328 179 F C -1.981 173.898 175.800 0.131 0.000 1.148 179 F CA -0.756 57.308 58.000 0.107 0.000 0.940 179 F CB 1.356 40.435 39.000 0.131 0.000 1.194 179 F HN 0.263 nan 8.300 nan 0.000 0.438 180 V N 7.168 126.991 119.914 -0.150 0.000 2.495 180 V HA 0.438 4.558 4.120 0.000 0.000 0.298 180 V C -0.350 175.593 176.094 -0.252 0.000 1.031 180 V CA -0.786 61.429 62.300 -0.143 0.000 0.871 180 V CB 1.974 33.840 31.823 0.071 0.000 0.988 180 V HN 0.637 nan 8.190 nan 0.000 0.432 181 L N 3.575 124.660 121.223 -0.231 0.000 2.335 181 L HA 0.435 4.775 4.340 0.000 0.000 0.268 181 L C -0.309 176.528 176.870 -0.054 0.000 1.037 181 L CA -0.407 54.324 54.840 -0.181 0.000 0.895 181 L CB 1.068 43.007 42.059 -0.201 0.000 1.266 181 L HN 0.597 nan 8.230 nan 0.000 0.439 182 D N 3.964 124.357 120.400 -0.012 0.000 2.390 182 D HA 0.029 4.669 4.640 0.000 0.000 0.249 182 D C 0.295 176.572 176.300 -0.038 0.000 1.144 182 D CA 0.498 54.481 54.000 -0.029 0.000 0.880 182 D CB 0.611 41.361 40.800 -0.083 0.000 1.182 182 D HN 0.475 nan 8.370 nan 0.000 0.451 183 E N 1.659 121.836 120.200 -0.038 0.000 2.252 183 E HA -0.255 4.095 4.350 0.000 0.000 0.199 183 E C 0.339 176.940 176.600 0.002 0.000 1.352 183 E CA 0.408 56.797 56.400 -0.019 0.000 0.682 183 E CB -1.377 28.311 29.700 -0.020 0.000 1.142 183 E HN 0.520 nan 8.360 nan 0.000 0.367 184 A N 1.348 124.165 122.820 -0.005 0.000 2.015 184 A HA -0.218 4.102 4.320 0.000 0.000 0.219 184 A C 1.831 179.425 177.584 0.017 0.000 1.163 184 A CA 1.792 53.830 52.037 0.001 0.000 0.646 184 A CB -0.097 18.887 19.000 -0.026 0.000 0.806 184 A HN 0.534 nan 8.150 nan 0.000 0.448 185 D N 0.419 120.825 120.400 0.010 0.000 2.103 185 D HA -0.179 4.461 4.640 0.000 0.000 0.199 185 D C 1.474 177.791 176.300 0.029 0.000 0.978 185 D CA 1.281 55.289 54.000 0.013 0.000 0.829 185 D CB -0.788 40.015 40.800 0.005 0.000 0.981 185 D HN 0.482 nan 8.370 nan 0.000 0.464 186 E N 0.596 120.817 120.200 0.036 0.000 2.070 186 E HA -0.176 4.174 4.350 0.000 0.000 0.197 186 E C 2.345 179.008 176.600 0.105 0.000 1.004 186 E CA 1.036 57.469 56.400 0.056 0.000 0.805 186 E CB -0.421 29.312 29.700 0.054 0.000 0.744 186 E HN 0.453 nan 8.360 nan 0.000 0.451 187 M N 0.457 120.140 119.600 0.138 0.000 2.117 187 M HA -0.127 4.353 4.480 0.000 0.000 0.262 187 M C 2.554 178.987 176.300 0.222 0.000 1.065 187 M CA 1.274 56.736 55.300 0.270 0.000 1.114 187 M CB -0.408 32.318 32.600 0.210 0.000 1.361 187 M HN 0.066 nan 8.290 nan 0.000 0.408 188 L N -0.602 120.691 121.223 0.115 0.000 2.046 188 L HA -0.180 4.160 4.340 0.000 0.000 0.208 188 L C 2.604 179.486 176.870 0.020 0.000 1.077 188 L CA 1.111 55.991 54.840 0.067 0.000 0.747 188 L CB -0.879 41.198 42.059 0.030 0.000 0.896 188 L HN 0.280 nan 8.230 nan 0.000 0.432 189 S N 0.005 115.714 115.700 0.015 0.000 2.402 189 S HA -0.179 4.291 4.470 0.000 0.000 0.233 189 S C 1.776 176.348 174.600 -0.047 0.000 1.030 189 S CA 1.317 59.510 58.200 -0.012 0.000 1.003 189 S CB -0.280 62.920 63.200 -0.001 0.000 0.813 189 S HN 0.449 nan 8.310 nan 0.000 0.477 190 R N 0.375 120.836 120.500 -0.066 0.000 2.317 190 R HA 0.255 4.595 4.340 0.000 0.000 0.208 190 R C 1.282 177.371 176.300 -0.351 0.000 0.914 190 R CA 0.524 56.509 56.100 -0.191 0.000 1.060 190 R CB 0.103 30.274 30.300 -0.214 0.000 1.015 190 R HN 0.449 nan 8.270 nan 0.000 0.498 191 G N 0.432 109.095 108.800 -0.229 0.000 2.148 191 G HA2 -0.235 3.725 3.960 0.000 0.000 0.203 191 G HA3 -0.235 3.725 3.960 0.000 0.000 0.203 191 G C 0.160 174.966 174.900 -0.157 0.000 0.993 191 G CA -0.590 44.385 45.100 -0.210 0.000 0.661 191 G HN 0.275 nan 8.290 nan 0.000 0.518 192 F N 1.131 121.096 119.950 0.025 0.000 2.664 192 F HA 0.310 4.838 4.527 0.000 0.000 0.301 192 F C 2.104 177.944 175.800 0.067 0.000 1.126 192 F CA 0.630 58.663 58.000 0.054 0.000 1.373 192 F CB 0.335 39.380 39.000 0.075 0.000 1.042 192 F HN 0.364 nan 8.300 nan 0.000 0.535 193 K N 0.485 120.989 120.400 0.173 0.000 1.991 193 K HA -0.147 4.174 4.320 0.000 0.000 0.207 193 K C 1.450 178.106 176.600 0.093 0.000 1.045 193 K CA 1.883 58.245 56.287 0.125 0.000 0.937 193 K CB -0.149 32.334 32.500 -0.028 0.000 0.720 193 K HN -0.022 nan 8.250 nan 0.000 0.438 194 D N 1.281 121.660 120.400 -0.035 0.000 2.170 194 D HA -0.229 4.411 4.640 0.000 0.000 0.193 194 D C 2.117 178.441 176.300 0.040 0.000 1.004 194 D CA 1.618 55.593 54.000 -0.041 0.000 0.860 194 D CB -0.243 40.516 40.800 -0.069 0.000 0.931 194 D HN 0.453 nan 8.370 nan 0.000 0.448 195 Q N 0.166 120.018 119.800 0.087 0.000 2.172 195 Q HA -0.041 4.299 4.340 0.000 0.000 0.200 195 Q C 2.514 178.620 176.000 0.178 0.000 0.964 195 Q CA 0.596 56.426 55.803 0.046 0.000 0.855 195 Q CB -0.625 28.176 28.738 0.106 0.000 0.918 195 Q HN 0.389 nan 8.270 nan 0.000 0.444 196 I N 0.234 121.000 120.570 0.325 0.000 2.179 196 I HA -0.280 3.891 4.170 0.000 0.000 0.242 196 I C 2.069 178.530 176.117 0.573 0.000 1.088 196 I CA 1.235 62.812 61.300 0.462 0.000 1.357 196 I CB -0.495 37.781 38.000 0.461 0.000 1.051 196 I HN -0.033 nan 8.210 nan 0.000 0.409 197 Y N 1.239 121.758 120.300 0.366 0.000 2.069 197 Y HA -0.337 4.213 4.550 0.000 0.000 0.278 197 Y C 2.459 178.487 175.900 0.213 0.000 1.175 197 Y CA 1.601 59.937 58.100 0.392 0.000 1.134 197 Y CB -0.892 37.713 38.460 0.242 0.000 0.965 197 Y HN 0.228 nan 8.280 nan 0.000 0.498 198 D N -0.293 120.220 120.400 0.188 0.000 2.144 198 D HA -0.148 4.492 4.640 0.000 0.000 0.199 198 D C 2.310 178.683 176.300 0.120 0.000 0.984 198 D CA 1.320 55.306 54.000 -0.024 0.000 0.834 198 D CB -0.392 40.037 40.800 -0.618 0.000 0.955 198 D HN 0.338 nan 8.370 nan 0.000 0.465 199 I N -0.032 120.656 120.570 0.197 0.000 2.315 199 I HA -0.223 3.947 4.170 0.000 0.000 0.248 199 I C 2.260 178.345 176.117 -0.052 0.000 1.117 199 I CA 0.565 61.975 61.300 0.183 0.000 1.404 199 I CB -0.232 37.897 38.000 0.215 0.000 1.071 199 I HN -0.093 nan 8.210 nan 0.000 0.419 200 F N 1.820 121.651 119.950 -0.198 0.000 2.102 200 F HA -0.320 4.207 4.527 0.000 0.000 0.298 200 F C 2.823 178.389 175.800 -0.390 0.000 1.105 200 F CA 2.048 59.749 58.000 -0.498 0.000 1.239 200 F CB -0.273 38.135 39.000 -0.987 0.000 0.991 200 F HN 0.070 nan 8.300 nan 0.000 0.474 201 Q N 0.688 120.379 119.800 -0.180 0.000 2.248 201 Q HA -0.266 4.074 4.340 0.000 0.000 0.208 201 Q C 1.656 177.528 176.000 -0.215 0.000 0.984 201 Q CA 1.927 57.629 55.803 -0.169 0.000 0.875 201 Q CB -0.295 28.446 28.738 0.005 0.000 0.910 201 Q HN 0.444 nan 8.270 nan 0.000 0.433 202 K N -0.111 120.174 120.400 -0.193 0.000 2.418 202 K HA 0.151 4.471 4.320 0.000 0.000 0.195 202 K C 0.087 176.528 176.600 -0.265 0.000 1.035 202 K CA -0.044 56.143 56.287 -0.167 0.000 1.003 202 K CB 0.266 32.719 32.500 -0.079 0.000 0.793 202 K HN 0.231 nan 8.250 nan 0.000 0.494 203 L N 2.071 123.034 121.223 -0.435 0.000 2.350 203 L HA 0.131 4.471 4.340 0.000 0.000 0.275 203 L C 0.245 176.865 176.870 -0.416 0.000 1.099 203 L CA -0.848 53.719 54.840 -0.455 0.000 0.808 203 L CB 0.513 42.196 42.059 -0.627 0.000 1.149 203 L HN 0.097 nan 8.230 nan 0.000 0.442 204 N N 1.159 119.685 118.700 -0.291 0.000 2.151 204 N HA -0.129 4.612 4.740 0.000 0.000 0.265 204 N C 1.199 176.563 175.510 -0.243 0.000 1.254 204 N CA 0.518 53.429 53.050 -0.232 0.000 0.823 204 N CB 0.779 39.157 38.487 -0.180 0.000 1.061 204 N HN 0.756 nan 8.380 nan 0.000 0.472 205 S N 1.447 117.033 115.700 -0.190 0.000 2.500 205 S HA -0.183 4.287 4.470 0.000 0.000 0.239 205 S C 1.067 175.615 174.600 -0.087 0.000 0.989 205 S CA 1.104 59.217 58.200 -0.145 0.000 0.951 205 S CB -0.154 62.990 63.200 -0.092 0.000 0.759 205 S HN 0.734 nan 8.310 nan 0.000 0.523 206 N N 0.475 119.123 118.700 -0.088 0.000 2.299 206 N HA 0.052 4.792 4.740 0.000 0.000 0.187 206 N C -0.269 175.220 175.510 -0.035 0.000 1.099 206 N CA 0.166 53.185 53.050 -0.051 0.000 0.867 206 N CB -1.082 37.371 38.487 -0.055 0.000 0.974 206 N HN 0.167 nan 8.380 nan 0.000 0.477 207 T N 1.437 115.957 114.554 -0.057 0.000 2.891 207 T HA -0.148 4.202 4.350 0.000 0.000 0.296 207 T C 0.097 174.839 174.700 0.069 0.000 1.025 207 T CA 0.193 62.286 62.100 -0.011 0.000 1.149 207 T CB 0.386 69.215 68.868 -0.065 0.000 1.007 207 T HN 0.310 nan 8.240 nan 0.000 0.528 208 Q N 2.613 122.463 119.800 0.084 0.000 2.271 208 Q HA 0.232 4.573 4.340 0.000 0.000 0.273 208 Q C -0.851 175.272 176.000 0.206 0.000 1.051 208 Q CA -0.332 55.542 55.803 0.119 0.000 0.901 208 Q CB 0.405 29.190 28.738 0.079 0.000 1.174 208 Q HN 0.510 nan 8.270 nan 0.000 0.385 209 V N 5.056 125.113 119.914 0.239 0.000 2.427 209 V HA 0.396 4.516 4.120 0.000 0.000 0.286 209 V C -0.240 175.941 176.094 0.144 0.000 1.034 209 V CA -0.621 61.846 62.300 0.278 0.000 0.893 209 V CB 1.539 33.589 31.823 0.378 0.000 0.982 209 V HN 0.551 nan 8.190 nan 0.000 0.452 210 V N 6.155 126.108 119.914 0.066 0.000 2.588 210 V HA 0.573 4.693 4.120 0.000 0.000 0.304 210 V C -0.562 175.527 176.094 -0.009 0.000 1.042 210 V CA -0.574 61.750 62.300 0.039 0.000 0.877 210 V CB 1.922 33.771 31.823 0.042 0.000 0.996 210 V HN 0.757 nan 8.190 nan 0.000 0.425 211 L N 5.561 126.786 121.223 0.003 0.000 2.406 211 L HA 0.749 5.089 4.340 0.000 0.000 0.272 211 L C -1.659 175.214 176.870 0.005 0.000 0.980 211 L CA -0.411 54.416 54.840 -0.022 0.000 0.831 211 L CB 1.639 43.671 42.059 -0.045 0.000 1.253 211 L HN 0.590 nan 8.230 nan 0.000 0.406 212 L N 4.527 125.757 121.223 0.011 0.000 2.333 212 L HA 0.740 5.080 4.340 0.000 0.000 0.280 212 L C -0.347 176.522 176.870 -0.001 0.000 1.004 212 L CA 0.063 54.917 54.840 0.022 0.000 0.820 212 L CB 2.001 44.087 42.059 0.046 0.000 1.247 212 L HN 0.676 nan 8.230 nan 0.000 0.416 213 S N 1.215 116.915 115.700 -0.000 0.000 2.547 213 S HA 0.707 5.178 4.470 0.000 0.000 0.270 213 S C 0.385 174.985 174.600 0.001 0.000 1.150 213 S CA 0.190 58.387 58.200 -0.005 0.000 0.850 213 S CB 1.669 64.863 63.200 -0.010 0.000 1.118 213 S HN 0.647 nan 8.310 nan 0.000 0.461 214 A N 2.097 124.919 122.820 0.003 0.000 1.874 214 A HA 0.289 4.609 4.320 0.000 0.000 0.214 214 A C 1.236 178.824 177.584 0.007 0.000 1.189 214 A CA 1.682 53.724 52.037 0.009 0.000 0.615 214 A CB -0.944 18.064 19.000 0.013 0.000 0.830 214 A HN 1.180 nan 8.150 nan 0.000 0.443 215 T N -4.519 110.038 114.554 0.004 0.000 2.950 215 T HA 0.638 4.988 4.350 0.000 0.000 0.288 215 T C -0.493 174.204 174.700 -0.005 0.000 1.035 215 T CA -0.536 61.564 62.100 0.000 0.000 1.028 215 T CB 1.566 70.434 68.868 0.000 0.000 1.109 215 T HN 0.052 nan 8.240 nan 0.000 0.514 216 M N 2.576 122.171 119.600 -0.008 0.000 3.269 216 M HA 0.369 4.849 4.480 0.000 0.000 0.340 216 M C -2.630 173.660 176.300 -0.015 0.000 1.662 216 M CA -1.629 53.663 55.300 -0.013 0.000 0.547 216 M CB 1.000 33.593 32.600 -0.012 0.000 1.449 216 M HN 0.530 nan 8.290 nan 0.000 0.459 217 P HA 0.324 nan 4.420 nan 0.000 0.277 217 P C 0.390 177.677 177.300 -0.022 0.000 1.276 217 P CA -0.155 62.935 63.100 -0.017 0.000 0.788 217 P CB 0.550 32.241 31.700 -0.016 0.000 1.114 218 S N -1.316 114.370 115.700 -0.022 0.000 2.496 218 S HA -0.089 4.381 4.470 0.000 0.000 0.224 218 S C 1.095 175.678 174.600 -0.030 0.000 0.996 218 S CA 0.580 58.765 58.200 -0.024 0.000 0.927 218 S CB -0.839 62.349 63.200 -0.020 0.000 0.774 218 S HN 0.495 nan 8.310 nan 0.000 0.524 219 D N 2.028 122.410 120.400 -0.030 0.000 2.194 219 D HA -0.034 4.607 4.640 0.000 0.000 0.204 219 D C 1.936 178.210 176.300 -0.044 0.000 0.964 219 D CA 0.674 54.654 54.000 -0.034 0.000 0.846 219 D CB -0.656 40.125 40.800 -0.031 0.000 0.962 219 D HN 0.428 nan 8.370 nan 0.000 0.490 220 V N 1.258 121.147 119.914 -0.043 0.000 2.515 220 V HA -0.163 3.958 4.120 0.000 0.000 0.250 220 V C 2.698 178.745 176.094 -0.077 0.000 1.058 220 V CA 0.942 63.206 62.300 -0.059 0.000 1.064 220 V CB -0.534 31.264 31.823 -0.043 0.000 0.675 220 V HN 0.160 nan 8.190 nan 0.000 0.461 221 L N -0.571 120.618 121.223 -0.057 0.000 2.109 221 L HA -0.086 4.255 4.340 0.000 0.000 0.207 221 L C 2.689 179.514 176.870 -0.075 0.000 1.086 221 L CA 1.048 55.853 54.840 -0.058 0.000 0.760 221 L CB -0.620 41.416 42.059 -0.037 0.000 0.910 221 L HN 0.266 nan 8.230 nan 0.000 0.437 222 E N 0.521 120.681 120.200 -0.067 0.000 2.097 222 E HA -0.177 4.173 4.350 0.000 0.000 0.196 222 E C 2.250 178.758 176.600 -0.154 0.000 1.000 222 E CA 1.214 57.575 56.400 -0.066 0.000 0.804 222 E CB -0.305 29.381 29.700 -0.025 0.000 0.740 222 E HN 0.232 nan 8.360 nan 0.000 0.454 223 V N 0.429 120.197 119.914 -0.244 0.000 2.233 223 V HA -0.309 3.811 4.120 0.000 0.000 0.247 223 V C 2.380 178.130 176.094 -0.572 0.000 1.050 223 V CA 2.227 64.161 62.300 -0.610 0.000 1.010 223 V CB -1.073 30.405 31.823 -0.575 0.000 0.637 223 V HN 0.302 nan 8.190 nan 0.000 0.444 224 T N -0.200 114.178 114.554 -0.294 0.000 2.567 224 T HA -0.374 3.976 4.350 0.000 0.000 0.261 224 T C 1.925 176.570 174.700 -0.092 0.000 1.123 224 T CA 2.473 64.487 62.100 -0.144 0.000 1.166 224 T CB -0.351 68.464 68.868 -0.089 0.000 0.860 224 T HN 0.466 nan 8.240 nan 0.000 0.436 225 K N 0.381 120.733 120.400 -0.080 0.000 2.002 225 K HA -0.086 4.234 4.320 0.000 0.000 0.209 225 K C 2.469 179.060 176.600 -0.015 0.000 1.048 225 K CA 1.413 57.682 56.287 -0.030 0.000 0.930 225 K CB -0.185 32.303 32.500 -0.020 0.000 0.714 225 K HN 0.192 nan 8.250 nan 0.000 0.438 226 K N -0.401 119.964 120.400 -0.059 0.000 2.147 226 K HA -0.113 4.207 4.320 0.000 0.000 0.205 226 K C 1.408 178.098 176.600 0.150 0.000 1.049 226 K CA 1.268 57.565 56.287 0.016 0.000 0.936 226 K CB 0.112 32.608 32.500 -0.008 0.000 0.722 226 K HN 0.011 nan 8.250 nan 0.000 0.446 227 F N -0.521 119.245 119.950 -0.306 0.000 2.694 227 F HA 0.338 4.865 4.527 0.000 0.000 0.292 227 F C 0.585 176.331 175.800 -0.090 0.000 1.121 227 F CA 0.069 57.756 58.000 -0.522 0.000 1.352 227 F CB 0.220 38.664 39.000 -0.926 0.000 1.107 227 F HN -0.114 nan 8.300 nan 0.000 0.597 228 M N 0.300 119.994 119.600 0.158 0.000 2.436 228 M HA 0.446 4.926 4.480 0.000 0.000 0.331 228 M C -0.526 175.848 176.300 0.122 0.000 1.135 228 M CA -0.705 54.686 55.300 0.151 0.000 0.987 228 M CB 1.733 34.393 32.600 0.101 0.000 1.687 228 M HN -0.417 nan 8.290 nan 0.000 0.445 229 R N 2.255 122.832 120.500 0.128 0.000 2.310 229 R HA 0.262 4.602 4.340 0.000 0.000 0.324 229 R C -0.944 175.415 176.300 0.099 0.000 0.955 229 R CA -0.396 55.766 56.100 0.103 0.000 0.830 229 R CB 0.270 30.632 30.300 0.103 0.000 1.154 229 R HN 0.725 nan 8.270 nan 0.000 0.458 230 D N 1.128 121.573 120.400 0.074 0.000 2.723 230 D HA -0.129 4.511 4.640 0.000 0.000 0.236 230 D C -1.964 174.371 176.300 0.058 0.000 1.138 230 D CA 0.523 54.561 54.000 0.063 0.000 0.676 230 D CB -0.705 40.145 40.800 0.083 0.000 1.069 230 D HN 0.411 nan 8.370 nan 0.000 0.430 231 P HA 0.179 nan 4.420 nan 0.000 0.272 231 P C 0.637 177.936 177.300 -0.002 0.000 1.230 231 P CA -0.397 62.734 63.100 0.050 0.000 0.788 231 P CB 0.939 32.666 31.700 0.045 0.000 0.949 232 I N 2.611 123.168 120.570 -0.020 0.000 2.396 232 I HA 0.130 4.300 4.170 0.000 0.000 0.289 232 I C 1.313 177.414 176.117 -0.027 0.000 1.056 232 I CA -0.400 60.858 61.300 -0.069 0.000 1.365 232 I CB 0.309 38.234 38.000 -0.124 0.000 1.407 232 I HN 0.118 nan 8.210 nan 0.000 0.509 233 R N 7.742 128.224 120.500 -0.030 0.000 2.340 233 R HA 0.592 4.932 4.340 0.000 0.000 0.300 233 R C -0.776 175.513 176.300 -0.018 0.000 1.069 233 R CA -0.407 55.684 56.100 -0.017 0.000 0.984 233 R CB 1.054 31.345 30.300 -0.015 0.000 1.003 233 R HN 0.540 nan 8.270 nan 0.000 0.459 234 I N 3.695 124.261 120.570 -0.006 0.000 2.466 234 I HA 0.185 4.355 4.170 0.000 0.000 0.289 234 I C -0.808 175.311 176.117 0.003 0.000 1.026 234 I CA -1.265 60.033 61.300 -0.004 0.000 1.078 234 I CB 1.989 39.991 38.000 0.004 0.000 1.249 234 I HN 0.283 nan 8.210 nan 0.000 0.429 235 L N 8.223 129.446 121.223 0.001 0.000 2.275 235 L HA 0.474 4.814 4.340 0.000 0.000 0.288 235 L C -0.550 176.327 176.870 0.012 0.000 1.046 235 L CA -0.266 54.579 54.840 0.008 0.000 0.805 235 L CB 1.473 43.536 42.059 0.008 0.000 1.193 235 L HN 0.293 nan 8.230 nan 0.000 0.426 236 V N 5.903 125.829 119.914 0.021 0.000 2.334 236 V HA 0.454 4.574 4.120 0.000 0.000 0.281 236 V C 0.088 176.208 176.094 0.043 0.000 1.016 236 V CA -0.920 61.396 62.300 0.027 0.000 0.832 236 V CB 1.084 32.925 31.823 0.031 0.000 0.999 236 V HN 0.583 nan 8.190 nan 0.000 0.439 237 K N 4.279 124.712 120.400 0.054 0.000 2.143 237 K HA 0.516 4.836 4.320 0.000 0.000 0.272 237 K C -0.273 176.402 176.600 0.126 0.000 1.001 237 K CA -0.422 55.912 56.287 0.078 0.000 0.915 237 K CB 2.126 34.671 32.500 0.076 0.000 1.047 237 K HN 0.717 nan 8.250 nan 0.000 0.458 238 K N 1.548 122.022 120.400 0.122 0.000 2.395 238 K HA 0.200 4.520 4.320 0.000 0.000 0.247 238 K C -0.581 176.077 176.600 0.097 0.000 0.973 238 K CA -0.616 55.766 56.287 0.157 0.000 0.828 238 K CB 1.253 33.845 32.500 0.153 0.000 1.272 238 K HN 0.287 nan 8.250 nan 0.000 0.439 239 E N 2.799 123.034 120.200 0.057 0.000 2.558 239 E HA -0.066 4.284 4.350 0.000 0.000 0.255 239 E C -0.474 176.149 176.600 0.038 0.000 0.968 239 E CA 0.613 57.022 56.400 0.014 0.000 0.939 239 E CB 0.345 30.022 29.700 -0.038 0.000 0.921 239 E HN 0.447 nan 8.360 nan 0.000 0.477 240 E N 2.225 122.443 120.200 0.030 0.000 2.465 240 E HA -0.044 4.306 4.350 0.000 0.000 0.260 240 E C 0.440 177.049 176.600 0.016 0.000 0.980 240 E CA -0.338 56.080 56.400 0.030 0.000 0.927 240 E CB 0.550 30.265 29.700 0.025 0.000 0.934 240 E HN 0.202 nan 8.360 nan 0.000 0.459 241 L N 2.535 123.769 121.223 0.017 0.000 2.581 241 L HA -0.064 4.276 4.340 0.000 0.000 0.299 241 L C 0.811 177.671 176.870 -0.016 0.000 1.261 241 L CA 1.343 56.175 54.840 -0.013 0.000 0.866 241 L CB -0.120 41.920 42.059 -0.032 0.000 1.113 241 L HN 0.671 nan 8.230 nan 0.000 0.514 242 T N 2.671 117.201 114.554 -0.041 0.000 2.853 242 T HA 0.452 4.802 4.350 0.000 0.000 0.311 242 T C 0.893 175.550 174.700 -0.072 0.000 1.307 242 T CA -0.702 61.379 62.100 -0.033 0.000 1.019 242 T CB 0.663 69.519 68.868 -0.019 0.000 1.264 242 T HN 0.426 nan 8.240 nan 0.000 0.497 243 L N 0.959 122.145 121.223 -0.062 0.000 2.270 243 L HA 0.257 4.597 4.340 0.000 0.000 0.210 243 L C 1.045 177.872 176.870 -0.073 0.000 1.104 243 L CA 0.434 55.218 54.840 -0.094 0.000 0.804 243 L CB -0.130 41.881 42.059 -0.081 0.000 0.937 243 L HN 0.654 nan 8.230 nan 0.000 0.450 244 E N 1.176 121.349 120.200 -0.045 0.000 2.480 244 E HA 0.110 4.460 4.350 0.000 0.000 0.258 244 E C 0.888 177.457 176.600 -0.051 0.000 0.984 244 E CA 0.681 57.057 56.400 -0.041 0.000 0.930 244 E CB 0.207 29.893 29.700 -0.024 0.000 0.936 244 E HN 0.355 nan 8.360 nan 0.000 0.466 245 G N 3.280 112.048 108.800 -0.053 0.000 2.132 245 G HA2 -0.206 3.755 3.960 0.000 0.000 0.228 245 G HA3 -0.206 3.755 3.960 0.000 0.000 0.228 245 G C -0.001 174.856 174.900 -0.071 0.000 1.000 245 G CA -0.440 44.628 45.100 -0.054 0.000 0.693 245 G HN 0.465 nan 8.290 nan 0.000 0.515 246 I N 0.172 120.687 120.570 -0.091 0.000 2.533 246 I HA 0.435 4.605 4.170 0.000 0.000 0.290 246 I C 0.030 176.053 176.117 -0.158 0.000 1.056 246 I CA -0.906 60.324 61.300 -0.116 0.000 1.057 246 I CB 1.881 39.797 38.000 -0.139 0.000 1.240 246 I HN -0.044 nan 8.210 nan 0.000 0.423 247 R N 4.982 125.365 120.500 -0.196 0.000 2.297 247 R HA 0.417 4.757 4.340 0.000 0.000 0.308 247 R C -0.690 175.249 176.300 -0.602 0.000 1.029 247 R CA -0.431 55.427 56.100 -0.403 0.000 0.929 247 R CB 1.420 31.511 30.300 -0.350 0.000 1.046 247 R HN 0.601 nan 8.270 nan 0.000 0.461 248 Q N 3.308 122.689 119.800 -0.698 0.000 2.325 248 Q HA 0.430 4.770 4.340 0.000 0.000 0.270 248 Q C -1.090 174.590 176.000 -0.532 0.000 1.020 248 Q CA -0.283 55.251 55.803 -0.449 0.000 0.785 248 Q CB 1.798 30.444 28.738 -0.154 0.000 1.259 248 Q HN 0.391 nan 8.270 nan 0.000 0.452 249 F N 1.273 121.275 119.950 0.086 0.000 2.593 249 F HA 0.559 5.087 4.527 0.000 0.000 0.320 249 F C -0.367 175.527 175.800 0.156 0.000 1.060 249 F CA -1.242 56.807 58.000 0.082 0.000 0.940 249 F CB 1.308 40.308 39.000 0.000 0.000 1.268 249 F HN 0.472 nan 8.300 nan 0.000 0.475 250 Y N -0.549 119.868 120.300 0.195 0.000 2.621 250 Y HA 0.889 5.440 4.550 0.000 0.000 0.334 250 Y C -1.324 174.611 175.900 0.059 0.000 1.074 250 Y CA -1.628 56.530 58.100 0.096 0.000 1.149 250 Y CB 1.517 40.005 38.460 0.047 0.000 1.302 250 Y HN 0.422 nan 8.280 nan 0.000 0.501 251 I N 2.417 123.082 120.570 0.159 0.000 2.500 251 I HA 0.155 4.325 4.170 0.000 0.000 0.286 251 I C -0.515 175.646 176.117 0.074 0.000 1.063 251 I CA -0.676 60.637 61.300 0.023 0.000 1.062 251 I CB 1.805 39.806 38.000 0.001 0.000 1.223 251 I HN 0.745 nan 8.210 nan 0.000 0.435 252 N N 6.176 124.901 118.700 0.042 0.000 2.623 252 N HA 0.067 4.808 4.740 0.000 0.000 0.263 252 N C 0.114 175.581 175.510 -0.071 0.000 1.218 252 N CA -0.081 52.999 53.050 0.050 0.000 0.949 252 N CB -0.028 38.509 38.487 0.084 0.000 1.270 252 N HN 0.313 nan 8.380 nan 0.000 0.507 253 V N 0.762 120.621 119.914 -0.093 0.000 3.212 253 V HA -0.190 3.931 4.120 0.000 0.000 0.280 253 V C 1.810 177.790 176.094 -0.190 0.000 1.369 253 V CA 0.839 63.037 62.300 -0.171 0.000 1.428 253 V CB 0.411 32.204 31.823 -0.050 0.000 0.980 253 V HN 0.489 nan 8.190 nan 0.000 0.527 254 E N 1.570 121.579 120.200 -0.319 0.000 2.102 254 E HA 0.100 4.450 4.350 0.000 0.000 0.190 254 E C 1.066 177.642 176.600 -0.040 0.000 0.971 254 E CA 0.419 56.691 56.400 -0.214 0.000 0.821 254 E CB 0.438 29.945 29.700 -0.322 0.000 0.777 254 E HN 0.591 nan 8.360 nan 0.000 0.460 255 R N -0.970 119.568 120.500 0.062 0.000 2.728 255 R HA -0.002 4.338 4.340 0.000 0.000 0.274 255 R C 0.128 176.527 176.300 0.164 0.000 1.030 255 R CA -0.277 55.891 56.100 0.114 0.000 0.876 255 R CB 0.880 31.261 30.300 0.135 0.000 1.259 255 R HN -0.124 nan 8.270 nan 0.000 0.468 256 E N 1.469 121.731 120.200 0.103 0.000 2.086 256 E HA -0.278 4.072 4.350 0.000 0.000 0.200 256 E C 1.130 177.804 176.600 0.122 0.000 1.012 256 E CA 2.670 59.122 56.400 0.086 0.000 0.812 256 E CB 0.045 29.761 29.700 0.026 0.000 0.743 256 E HN 0.583 nan 8.360 nan 0.000 0.453 257 E N -0.609 119.661 120.200 0.118 0.000 2.136 257 E HA -0.258 4.092 4.350 0.000 0.000 0.202 257 E C 2.146 178.806 176.600 0.100 0.000 1.019 257 E CA 1.635 58.087 56.400 0.087 0.000 0.819 257 E CB -1.119 28.605 29.700 0.039 0.000 0.739 257 E HN 0.509 nan 8.360 nan 0.000 0.458 258 W N 1.910 123.230 121.300 0.033 0.000 2.519 258 W HA 0.051 4.712 4.660 0.000 0.000 0.266 258 W C 2.474 178.997 176.519 0.007 0.000 1.253 258 W CA 0.750 58.108 57.345 0.022 0.000 1.274 258 W CB 0.137 29.600 29.460 0.004 0.000 1.114 258 W HN 0.018 nan 8.180 nan 0.000 0.596 259 K N 0.077 120.599 120.400 0.204 0.000 2.001 259 K HA -0.259 4.061 4.320 0.000 0.000 0.214 259 K C 1.906 178.528 176.600 0.036 0.000 1.050 259 K CA 1.844 58.137 56.287 0.010 0.000 0.934 259 K CB -1.056 31.373 32.500 -0.119 0.000 0.718 259 K HN 0.061 nan 8.250 nan 0.000 0.443 260 L N 2.073 123.435 121.223 0.231 0.000 2.064 260 L HA -0.277 4.063 4.340 0.000 0.000 0.216 260 L C 1.677 178.630 176.870 0.139 0.000 1.077 260 L CA 1.989 57.010 54.840 0.302 0.000 0.766 260 L CB -0.524 41.765 42.059 0.384 0.000 0.890 260 L HN 0.218 nan 8.230 nan 0.000 0.435 261 D N -1.047 119.414 120.400 0.100 0.000 2.085 261 D HA -0.138 4.502 4.640 0.000 0.000 0.199 261 D C 1.937 178.287 176.300 0.084 0.000 0.981 261 D CA 2.136 56.178 54.000 0.071 0.000 0.834 261 D CB -0.198 40.622 40.800 0.033 0.000 0.992 261 D HN 0.454 nan 8.370 nan 0.000 0.457 262 T N 2.016 116.640 114.554 0.117 0.000 2.848 262 T HA -0.158 4.193 4.350 0.000 0.000 0.269 262 T C 1.821 176.541 174.700 0.033 0.000 1.081 262 T CA 0.411 62.566 62.100 0.091 0.000 1.125 262 T CB -0.089 68.832 68.868 0.088 0.000 0.848 262 T HN 0.119 nan 8.240 nan 0.000 0.503 263 L N 0.709 121.939 121.223 0.013 0.000 2.095 263 L HA -0.013 4.327 4.340 0.000 0.000 0.204 263 L C 2.173 179.044 176.870 0.002 0.000 1.080 263 L CA 1.556 56.401 54.840 0.008 0.000 0.759 263 L CB -0.918 41.176 42.059 0.059 0.000 0.914 263 L HN 0.390 nan 8.230 nan 0.000 0.439 264 C N 0.074 119.354 119.300 -0.033 0.000 2.475 264 C HA -0.043 4.418 4.460 0.000 0.000 0.279 264 C C 2.272 177.323 174.990 0.102 0.000 1.322 264 C CA -0.022 58.941 59.018 -0.091 0.000 1.734 264 C CB -0.933 26.775 27.740 -0.052 0.000 2.005 264 C HN 0.507 nan 8.230 nan 0.000 0.495 265 D N 1.369 121.827 120.400 0.097 0.000 2.116 265 D HA -0.133 4.508 4.640 0.000 0.000 0.193 265 D C 1.919 178.284 176.300 0.107 0.000 0.998 265 D CA 1.113 55.176 54.000 0.105 0.000 0.836 265 D CB -0.478 40.371 40.800 0.081 0.000 0.951 265 D HN 0.247 nan 8.370 nan 0.000 0.449 266 L N -0.176 121.099 121.223 0.086 0.000 2.083 266 L HA -0.151 4.189 4.340 0.000 0.000 0.209 266 L C 2.130 179.062 176.870 0.104 0.000 1.083 266 L CA 1.383 56.263 54.840 0.066 0.000 0.752 266 L CB -1.035 41.047 42.059 0.037 0.000 0.899 266 L HN 0.132 nan 8.230 nan 0.000 0.433 267 Y N -0.051 120.253 120.300 0.007 0.000 2.181 267 Y HA -0.238 4.313 4.550 0.000 0.000 0.288 267 Y C 2.398 178.365 175.900 0.112 0.000 1.146 267 Y CA 1.412 59.542 58.100 0.049 0.000 1.164 267 Y CB 0.329 38.790 38.460 0.002 0.000 0.982 267 Y HN 0.259 nan 8.280 nan 0.000 0.515 268 E N -0.282 120.131 120.200 0.355 0.000 1.996 268 E HA -0.176 4.174 4.350 0.000 0.000 0.197 268 E C 2.069 178.753 176.600 0.139 0.000 1.002 268 E CA 1.751 58.291 56.400 0.234 0.000 0.840 268 E CB -1.259 28.543 29.700 0.170 0.000 0.786 268 E HN 0.361 nan 8.360 nan 0.000 0.469 269 T N 2.746 117.357 114.554 0.095 0.000 2.527 269 T HA -0.223 4.127 4.350 0.000 0.000 0.258 269 T C 1.998 176.718 174.700 0.034 0.000 1.175 269 T CA 1.996 64.124 62.100 0.047 0.000 1.168 269 T CB -0.628 68.253 68.868 0.022 0.000 0.860 269 T HN 0.106 nan 8.240 nan 0.000 0.429 270 L N 0.984 122.221 121.223 0.024 0.000 2.599 270 L HA 0.152 4.492 4.340 0.000 0.000 0.230 270 L C 1.394 178.262 176.870 -0.003 0.000 1.141 270 L CA 0.144 54.982 54.840 -0.003 0.000 0.877 270 L CB -0.605 41.440 42.059 -0.023 0.000 1.009 270 L HN 0.427 nan 8.230 nan 0.000 0.447 271 T N 1.553 116.128 114.554 0.036 0.000 3.795 271 T HA -0.206 4.144 4.350 0.000 0.000 0.370 271 T C 0.299 174.995 174.700 -0.007 0.000 0.761 271 T CA 0.305 62.437 62.100 0.053 0.000 1.923 271 T CB -1.518 67.378 68.868 0.047 0.000 1.795 271 T HN 0.385 nan 8.240 nan 0.000 0.762 272 I N -0.369 120.132 120.570 -0.114 0.000 2.556 272 I HA 0.463 4.633 4.170 0.000 0.000 0.284 272 I C 1.323 177.321 176.117 -0.198 0.000 1.114 272 I CA 0.025 61.197 61.300 -0.213 0.000 1.418 272 I CB 1.127 38.908 38.000 -0.366 0.000 1.394 272 I HN 0.087 nan 8.210 nan 0.000 0.552 273 T N 4.061 118.558 114.554 -0.095 0.000 2.939 273 T HA 0.047 4.397 4.350 0.000 0.000 0.254 273 T C 0.296 174.971 174.700 -0.042 0.000 1.041 273 T CA 0.977 63.056 62.100 -0.034 0.000 1.142 273 T CB -0.264 68.602 68.868 -0.003 0.000 0.874 273 T HN 0.845 nan 8.240 nan 0.000 0.452 274 Q N 0.139 119.900 119.800 -0.065 0.000 2.275 274 Q HA 0.741 5.082 4.340 0.000 0.000 0.258 274 Q C -1.500 174.466 176.000 -0.057 0.000 0.960 274 Q CA -1.024 54.755 55.803 -0.039 0.000 0.801 274 Q CB 1.994 30.726 28.738 -0.009 0.000 1.302 274 Q HN 0.197 nan 8.270 nan 0.000 0.433 275 A N 1.849 124.633 122.820 -0.061 0.000 2.574 275 A HA 0.732 5.053 4.320 0.000 0.000 0.297 275 A C -1.301 176.253 177.584 -0.050 0.000 1.062 275 A CA -0.742 51.261 52.037 -0.057 0.000 0.686 275 A CB 1.924 20.873 19.000 -0.086 0.000 1.285 275 A HN 0.516 nan 8.150 nan 0.000 0.403 276 V N 2.226 122.114 119.914 -0.043 0.000 2.394 276 V HA 0.492 4.612 4.120 0.000 0.000 0.282 276 V C -0.357 175.673 176.094 -0.106 0.000 1.031 276 V CA -0.132 62.102 62.300 -0.111 0.000 0.881 276 V CB 1.082 32.835 31.823 -0.115 0.000 0.982 276 V HN 0.645 nan 8.190 nan 0.000 0.451 277 I N 4.751 125.207 120.570 -0.190 0.000 2.406 277 I HA 0.465 4.635 4.170 0.000 0.000 0.290 277 I C -0.871 175.116 176.117 -0.217 0.000 0.999 277 I CA -0.208 61.047 61.300 -0.075 0.000 1.124 277 I CB 1.611 39.616 38.000 0.009 0.000 1.289 277 I HN 0.395 nan 8.210 nan 0.000 0.441 278 F N 6.947 126.928 119.950 0.053 0.000 2.411 278 F HA 0.538 5.065 4.527 0.000 0.000 0.352 278 F C 0.170 176.002 175.800 0.054 0.000 1.123 278 F CA -0.707 57.313 58.000 0.032 0.000 1.044 278 F CB 1.219 40.233 39.000 0.023 0.000 1.135 278 F HN 0.166 nan 8.300 nan 0.000 0.461 279 I N 0.208 120.864 120.570 0.143 0.000 2.689 279 I HA 0.378 4.548 4.170 0.000 0.000 0.299 279 I C 0.004 176.169 176.117 0.081 0.000 1.059 279 I CA -0.779 60.570 61.300 0.081 0.000 1.055 279 I CB 1.629 39.585 38.000 -0.074 0.000 1.243 279 I HN 0.587 nan 8.210 nan 0.000 0.425 280 N N 1.353 120.091 118.700 0.062 0.000 2.550 280 N HA -0.041 4.699 4.740 0.000 0.000 0.186 280 N C 0.295 175.812 175.510 0.011 0.000 1.110 280 N CA 0.647 53.723 53.050 0.044 0.000 0.912 280 N CB 0.264 38.773 38.487 0.037 0.000 0.968 280 N HN 0.882 nan 8.380 nan 0.000 0.448 281 T N -2.933 111.612 114.554 -0.015 0.000 2.843 281 T HA 0.243 4.594 4.350 0.000 0.000 0.302 281 T C 0.447 175.116 174.700 -0.052 0.000 1.232 281 T CA -1.027 61.056 62.100 -0.028 0.000 1.009 281 T CB 2.651 71.502 68.868 -0.029 0.000 1.254 281 T HN -0.051 nan 8.240 nan 0.000 0.504 282 R N 0.522 120.988 120.500 -0.057 0.000 2.173 282 R HA 0.209 4.549 4.340 0.000 0.000 0.208 282 R C 1.948 178.223 176.300 -0.041 0.000 1.035 282 R CA 0.116 56.156 56.100 -0.101 0.000 1.004 282 R CB -0.124 30.083 30.300 -0.155 0.000 0.917 282 R HN 0.681 nan 8.270 nan 0.000 0.462 283 R N 0.928 121.426 120.500 -0.003 0.000 2.081 283 R HA -0.121 4.219 4.340 0.000 0.000 0.235 283 R C 2.149 178.469 176.300 0.033 0.000 1.131 283 R CA 1.849 57.965 56.100 0.028 0.000 0.960 283 R CB -0.122 30.189 30.300 0.018 0.000 0.856 283 R HN 0.135 nan 8.270 nan 0.000 0.436 284 K N 0.333 120.720 120.400 -0.021 0.000 2.296 284 K HA -0.025 4.296 4.320 0.000 0.000 0.200 284 K C 1.692 178.289 176.600 -0.006 0.000 1.048 284 K CA 0.369 56.631 56.287 -0.042 0.000 0.966 284 K CB 0.201 32.625 32.500 -0.127 0.000 0.754 284 K HN -0.034 nan 8.250 nan 0.000 0.466 285 V N 0.782 120.670 119.914 -0.042 0.000 3.041 285 V HA -0.122 3.998 4.120 0.000 0.000 0.260 285 V C 0.770 176.841 176.094 -0.039 0.000 1.105 285 V CA 1.612 63.862 62.300 -0.083 0.000 1.125 285 V CB -0.051 31.688 31.823 -0.140 0.000 0.730 285 V HN 0.336 nan 8.190 nan 0.000 0.479 286 D N -1.690 118.728 120.400 0.030 0.000 2.566 286 D HA -0.077 4.564 4.640 0.000 0.000 0.253 286 D C 1.419 177.772 176.300 0.089 0.000 0.992 286 D CA 0.802 54.833 54.000 0.052 0.000 0.940 286 D CB -0.327 40.522 40.800 0.081 0.000 1.095 286 D HN 0.528 nan 8.370 nan 0.000 0.480 287 W N 1.857 123.119 121.300 -0.063 0.000 2.269 287 W HA -0.321 4.339 4.660 0.000 0.000 0.336 287 W C 2.016 178.478 176.519 -0.096 0.000 1.333 287 W CA 1.999 59.305 57.345 -0.064 0.000 1.299 287 W CB -0.569 28.855 29.460 -0.061 0.000 1.126 287 W HN 0.051 nan 8.180 nan 0.000 0.474 288 L N 0.625 122.005 121.223 0.262 0.000 2.275 288 L HA -0.089 4.251 4.340 0.000 0.000 0.215 288 L C 2.136 178.877 176.870 -0.215 0.000 1.119 288 L CA 2.584 57.426 54.840 0.003 0.000 0.790 288 L CB -0.870 41.208 42.059 0.031 0.000 0.919 288 L HN 0.005 nan 8.230 nan 0.000 0.443 289 T N -1.398 113.047 114.554 -0.182 0.000 3.088 289 T HA 0.009 4.359 4.350 0.000 0.000 0.259 289 T C 1.536 176.010 174.700 -0.377 0.000 1.122 289 T CA 0.595 62.541 62.100 -0.255 0.000 1.095 289 T CB 0.011 68.792 68.868 -0.145 0.000 0.930 289 T HN 0.259 nan 8.240 nan 0.000 0.508 290 E N 1.884 121.904 120.200 -0.299 0.000 2.038 290 E HA 0.115 4.466 4.350 0.000 0.000 0.190 290 E C 1.646 178.043 176.600 -0.338 0.000 0.967 290 E CA 0.636 56.877 56.400 -0.265 0.000 0.816 290 E CB -0.417 29.158 29.700 -0.209 0.000 0.784 290 E HN 0.113 nan 8.360 nan 0.000 0.456 291 K N 0.120 120.204 120.400 -0.527 0.000 2.738 291 K HA -0.073 4.247 4.320 0.000 0.000 0.204 291 K C 0.883 177.305 176.600 -0.297 0.000 0.978 291 K CA 0.644 56.629 56.287 -0.503 0.000 0.960 291 K CB -0.142 31.828 32.500 -0.883 0.000 0.791 291 K HN 0.089 nan 8.250 nan 0.000 0.481 292 M N -1.873 117.560 119.600 -0.279 0.000 2.151 292 M HA 0.068 4.548 4.480 0.000 0.000 0.382 292 M C 0.055 176.231 176.300 -0.207 0.000 0.861 292 M CA 0.348 55.522 55.300 -0.210 0.000 1.088 292 M CB 0.576 32.984 32.600 -0.320 0.000 2.060 292 M HN 0.142 nan 8.290 nan 0.000 0.695 293 H N -0.952 118.107 119.070 -0.018 0.000 2.652 293 H HA 0.451 5.007 4.556 0.000 0.000 0.274 293 H C 1.414 176.715 175.328 -0.045 0.000 1.021 293 H CA 0.471 56.505 56.048 -0.023 0.000 1.187 293 H CB 0.403 30.147 29.762 -0.031 0.000 1.505 293 H HN 0.257 nan 8.280 nan 0.000 0.530 294 A N 0.644 123.469 122.820 0.008 0.000 2.345 294 A HA 0.189 4.510 4.320 0.000 0.000 0.225 294 A C 1.705 179.278 177.584 -0.018 0.000 1.243 294 A CA 0.079 52.100 52.037 -0.026 0.000 0.875 294 A CB 0.082 19.035 19.000 -0.078 0.000 0.929 294 A HN 0.146 nan 8.150 nan 0.000 0.502 295 R N -0.715 119.798 120.500 0.023 0.000 2.539 295 R HA 0.080 4.420 4.340 0.000 0.000 0.342 295 R C -0.916 175.293 176.300 -0.152 0.000 0.941 295 R CA -0.049 56.076 56.100 0.042 0.000 1.146 295 R CB 0.562 31.037 30.300 0.291 0.000 1.541 295 R HN 0.319 nan 8.270 nan 0.000 0.525 296 D N 0.953 121.306 120.400 -0.079 0.000 3.861 296 D HA -0.239 4.401 4.640 0.000 0.000 0.222 296 D C -1.429 174.590 176.300 -0.470 0.000 1.063 296 D CA 1.290 55.201 54.000 -0.148 0.000 1.163 296 D CB -0.419 40.271 40.800 -0.182 0.000 0.765 296 D HN 0.069 nan 8.370 nan 0.000 0.383 297 F N 1.062 120.954 119.950 -0.096 0.000 2.578 297 F HA 0.261 4.788 4.527 0.000 0.000 0.311 297 F C 1.049 176.860 175.800 0.019 0.000 1.094 297 F CA -1.014 56.869 58.000 -0.196 0.000 0.923 297 F CB 1.989 40.708 39.000 -0.468 0.000 1.230 297 F HN 0.033 nan 8.300 nan 0.000 0.450 298 T N 3.101 117.803 114.554 0.247 0.000 3.416 298 T HA 0.309 4.659 4.350 0.000 0.000 0.247 298 T C -0.834 174.043 174.700 0.297 0.000 0.973 298 T CA 0.168 62.421 62.100 0.254 0.000 1.166 298 T CB -1.036 67.959 68.868 0.211 0.000 1.040 298 T HN 0.416 nan 8.240 nan 0.000 0.746 299 V N 4.036 124.118 119.914 0.280 0.000 2.735 299 V HA 0.719 4.839 4.120 0.000 0.000 0.310 299 V C -0.718 175.463 176.094 0.145 0.000 1.061 299 V CA -0.603 61.812 62.300 0.192 0.000 0.913 299 V CB 2.728 34.614 31.823 0.105 0.000 1.005 299 V HN 0.789 nan 8.190 nan 0.000 0.428 300 S N 4.686 120.406 115.700 0.034 0.000 2.707 300 S HA 0.772 5.243 4.470 0.000 0.000 0.303 300 S C -0.218 174.296 174.600 -0.143 0.000 1.132 300 S CA -0.272 57.873 58.200 -0.091 0.000 1.046 300 S CB 1.617 64.648 63.200 -0.281 0.000 1.004 300 S HN 1.180 nan 8.310 nan 0.000 0.483 301 A N 3.001 125.746 122.820 -0.124 0.000 2.340 301 A HA 0.696 5.016 4.320 0.000 0.000 0.268 301 A C -0.034 177.458 177.584 -0.153 0.000 1.100 301 A CA -0.489 51.469 52.037 -0.131 0.000 0.803 301 A CB 0.214 19.158 19.000 -0.093 0.000 1.043 301 A HN 0.814 nan 8.150 nan 0.000 0.488 302 M N 2.425 121.930 119.600 -0.158 0.000 2.185 302 M HA 0.384 4.864 4.480 0.000 0.000 0.357 302 M C -0.392 175.842 176.300 -0.110 0.000 1.260 302 M CA 0.616 55.836 55.300 -0.133 0.000 1.124 302 M CB 0.311 32.827 32.600 -0.140 0.000 1.600 302 M HN 0.854 nan 8.290 nan 0.000 0.467 312 D N 0.633 121.070 120.400 0.061 0.000 2.218 312 D HA -0.094 4.546 4.640 0.000 0.000 0.204 312 D C 1.588 177.930 176.300 0.069 0.000 0.976 312 D CA 1.199 55.238 54.000 0.065 0.000 0.853 312 D CB 0.498 41.335 40.800 0.061 0.000 0.939 312 D HN 0.270 nan 8.370 nan 0.000 0.481 313 V N 0.309 120.263 119.914 0.067 0.000 2.331 313 V HA -0.082 4.039 4.120 0.000 0.000 0.242 313 V C 2.156 178.294 176.094 0.072 0.000 1.034 313 V CA 0.781 63.118 62.300 0.062 0.000 1.027 313 V CB -0.199 31.656 31.823 0.053 0.000 0.667 313 V HN 0.221 nan 8.190 nan 0.000 0.457 314 I N -0.883 119.740 120.570 0.089 0.000 2.756 314 I HA -0.237 3.933 4.170 0.000 0.000 0.262 314 I C 2.097 178.352 176.117 0.229 0.000 1.225 314 I CA 1.280 62.660 61.300 0.134 0.000 1.472 314 I CB 0.206 38.293 38.000 0.145 0.000 1.094 314 I HN 0.303 nan 8.210 nan 0.000 0.454 315 M N -0.740 118.963 119.600 0.172 0.000 2.447 315 M HA -0.003 4.477 4.480 0.000 0.000 0.266 315 M C 2.189 178.586 176.300 0.163 0.000 1.120 315 M CA 1.105 56.515 55.300 0.184 0.000 1.166 315 M CB -0.352 32.315 32.600 0.111 0.000 1.349 315 M HN -0.045 nan 8.290 nan 0.000 0.463 316 R N 0.221 120.787 120.500 0.109 0.000 2.115 316 R HA -0.127 4.213 4.340 0.000 0.000 0.230 316 R C 1.684 178.023 176.300 0.064 0.000 1.111 316 R CA 1.126 57.274 56.100 0.081 0.000 0.976 316 R CB -0.012 30.325 30.300 0.061 0.000 0.870 316 R HN 0.313 nan 8.270 nan 0.000 0.445 317 E N -0.364 119.865 120.200 0.047 0.000 2.150 317 E HA -0.170 4.180 4.350 0.000 0.000 0.193 317 E C 1.573 178.123 176.600 -0.083 0.000 0.985 317 E CA 1.051 57.427 56.400 -0.040 0.000 0.814 317 E CB -0.116 29.524 29.700 -0.099 0.000 0.752 317 E HN 0.361 nan 8.360 nan 0.000 0.466 318 F N 0.832 120.795 119.950 0.020 0.000 2.710 318 F HA -0.043 4.484 4.527 0.000 0.000 0.298 318 F C 2.307 178.114 175.800 0.013 0.000 1.137 318 F CA 0.218 58.229 58.000 0.018 0.000 1.444 318 F CB 0.179 39.191 39.000 0.020 0.000 1.111 318 F HN -0.040 nan 8.300 nan 0.000 0.580 319 R N -0.038 120.562 120.500 0.167 0.000 2.170 319 R HA -0.125 4.215 4.340 0.000 0.000 0.242 319 R C 0.463 176.807 176.300 0.073 0.000 1.145 319 R CA 1.771 57.931 56.100 0.101 0.000 0.984 319 R CB -0.568 29.774 30.300 0.071 0.000 0.869 319 R HN 0.030 nan 8.270 nan 0.000 0.455 320 S N -0.854 114.880 115.700 0.057 0.000 2.605 320 S HA 0.359 4.829 4.470 0.000 0.000 0.142 320 S C 0.660 175.262 174.600 0.003 0.000 1.452 320 S CA -0.324 57.897 58.200 0.035 0.000 1.240 320 S CB 0.168 63.380 63.200 0.020 0.000 1.538 320 S HN 0.522 nan 8.310 nan 0.000 0.394 321 G N 2.283 111.088 108.800 0.007 0.000 2.672 321 G HA2 -0.132 3.828 3.960 0.000 0.000 0.218 321 G HA3 -0.132 3.828 3.960 0.000 0.000 0.218 321 G C 0.468 175.339 174.900 -0.050 0.000 1.238 321 G CA 1.268 46.313 45.100 -0.090 0.000 0.791 321 G HN 1.519 nan 8.290 nan 0.000 0.606 322 S N -2.767 112.935 115.700 0.004 0.000 2.835 322 S HA 0.446 4.916 4.470 0.000 0.000 0.140 322 S C -0.162 174.455 174.600 0.028 0.000 1.131 322 S CA 0.438 58.643 58.200 0.008 0.000 1.110 322 S CB 0.009 63.210 63.200 0.001 0.000 1.683 322 S HN 1.103 nan 8.310 nan 0.000 0.473 323 S N 0.584 116.302 115.700 0.030 0.000 3.391 323 S HA -0.152 4.318 4.470 0.000 0.000 0.458 323 S C 0.321 174.953 174.600 0.054 0.000 0.812 323 S CA 0.567 58.787 58.200 0.033 0.000 1.366 323 S CB -0.745 62.468 63.200 0.021 0.000 0.943 323 S HN 0.919 nan 8.310 nan 0.000 0.680 324 R N 0.204 120.749 120.500 0.075 0.000 2.893 324 R HA 0.811 5.152 4.340 0.000 0.000 0.223 324 R C -0.376 175.974 176.300 0.084 0.000 1.433 324 R CA -0.787 55.382 56.100 0.114 0.000 1.063 324 R CB 0.769 31.181 30.300 0.188 0.000 1.758 324 R HN 0.290 nan 8.270 nan 0.000 0.524 325 V N 1.763 121.741 119.914 0.107 0.000 2.588 325 V HA 0.446 4.566 4.120 0.000 0.000 0.304 325 V C -1.366 174.747 176.094 0.032 0.000 1.042 325 V CA -0.798 61.541 62.300 0.064 0.000 0.877 325 V CB 1.684 33.583 31.823 0.126 0.000 0.996 325 V HN 0.415 nan 8.190 nan 0.000 0.425 326 L N 6.341 127.547 121.223 -0.029 0.000 2.410 326 L HA 0.743 5.083 4.340 0.000 0.000 0.270 326 L C -0.994 175.787 176.870 -0.148 0.000 0.983 326 L CA -0.061 54.727 54.840 -0.087 0.000 0.822 326 L CB 1.758 43.763 42.059 -0.090 0.000 1.285 326 L HN 0.596 nan 8.230 nan 0.000 0.409 327 I N 4.308 124.781 120.570 -0.162 0.000 2.378 327 I HA 0.691 4.862 4.170 0.000 0.000 0.291 327 I C -0.394 175.579 176.117 -0.239 0.000 0.992 327 I CA -0.153 61.028 61.300 -0.197 0.000 1.154 327 I CB 1.872 39.781 38.000 -0.152 0.000 1.315 327 I HN 0.639 nan 8.210 nan 0.000 0.448 328 T N 1.531 115.891 114.554 -0.323 0.000 2.841 328 T HA 0.509 4.860 4.350 0.000 0.000 0.296 328 T C -0.165 174.423 174.700 -0.187 0.000 1.166 328 T CA -0.924 61.002 62.100 -0.289 0.000 1.007 328 T CB 1.894 70.555 68.868 -0.344 0.000 1.253 328 T HN 0.626 nan 8.240 nan 0.000 0.511 329 T N -1.567 112.942 114.554 -0.075 0.000 2.912 329 T HA 0.395 4.745 4.350 0.000 0.000 0.280 329 T C 0.474 175.283 174.700 0.180 0.000 0.989 329 T CA -0.606 61.532 62.100 0.064 0.000 0.995 329 T CB 0.708 69.583 68.868 0.013 0.000 1.077 329 T HN 0.489 nan 8.240 nan 0.000 0.531 330 D N 0.172 120.714 120.400 0.237 0.000 2.092 330 D HA -0.116 4.524 4.640 0.000 0.000 0.193 330 D C 1.998 178.365 176.300 0.113 0.000 0.994 330 D CA 0.666 54.790 54.000 0.207 0.000 0.828 330 D CB -0.131 40.724 40.800 0.091 0.000 0.963 330 D HN 0.270 nan 8.370 nan 0.000 0.450 331 L N 0.228 121.488 121.223 0.061 0.000 2.079 331 L HA -0.134 4.206 4.340 0.000 0.000 0.210 331 L C 1.752 178.639 176.870 0.028 0.000 1.081 331 L CA 1.253 56.111 54.840 0.031 0.000 0.752 331 L CB -0.210 41.860 42.059 0.019 0.000 0.896 331 L HN 0.158 nan 8.230 nan 0.000 0.433 332 L N -0.552 120.683 121.223 0.020 0.000 2.341 332 L HA 0.066 4.406 4.340 0.000 0.000 0.214 332 L C 2.490 179.366 176.870 0.010 0.000 1.115 332 L CA 1.279 56.120 54.840 0.001 0.000 0.820 332 L CB -0.932 41.100 42.059 -0.045 0.000 0.944 332 L HN 0.147 nan 8.230 nan 0.000 0.452 333 A N -1.322 121.523 122.820 0.042 0.000 2.208 333 A HA -0.078 4.242 4.320 0.000 0.000 0.209 333 A C 2.333 179.964 177.584 0.078 0.000 1.161 333 A CA 0.392 52.466 52.037 0.063 0.000 0.782 333 A CB -0.461 18.633 19.000 0.157 0.000 0.816 333 A HN 0.261 nan 8.150 nan 0.000 0.477 334 R N -0.183 120.351 120.500 0.057 0.000 2.120 334 R HA -0.108 4.233 4.340 0.000 0.000 0.234 334 R C 1.785 178.104 176.300 0.033 0.000 1.123 334 R CA 1.323 57.442 56.100 0.032 0.000 0.975 334 R CB -0.338 29.969 30.300 0.011 0.000 0.866 334 R HN 0.443 nan 8.270 nan 0.000 0.446 335 G N -0.969 107.850 108.800 0.033 0.000 3.262 335 G HA2 0.186 4.146 3.960 0.000 0.000 0.228 335 G HA3 0.186 4.146 3.960 0.000 0.000 0.228 335 G C -0.301 174.621 174.900 0.038 0.000 1.197 335 G CA -0.122 44.999 45.100 0.035 0.000 0.819 335 G HN 0.099 nan 8.290 nan 0.000 0.531 336 I N -0.337 120.257 120.570 0.039 0.000 2.607 336 I HA 0.241 4.411 4.170 0.000 0.000 0.290 336 I C -1.544 174.597 176.117 0.040 0.000 1.129 336 I CA -1.174 60.149 61.300 0.037 0.000 1.042 336 I CB 2.606 40.619 38.000 0.021 0.000 1.242 336 I HN -0.179 nan 8.210 nan 0.000 0.421 337 D N 5.704 126.125 120.400 0.034 0.000 2.367 337 D HA 0.018 4.658 4.640 0.000 0.000 0.255 337 D C 0.720 177.021 176.300 0.001 0.000 1.300 337 D CA 0.552 54.563 54.000 0.018 0.000 0.959 337 D CB 0.954 41.762 40.800 0.013 0.000 1.064 337 D HN 0.323 nan 8.370 nan 0.000 0.509 338 V N 3.980 123.902 119.914 0.014 0.000 3.623 338 V HA -0.059 4.061 4.120 0.000 0.000 0.271 338 V C 1.415 177.504 176.094 -0.009 0.000 1.248 338 V CA 1.054 63.373 62.300 0.032 0.000 1.156 338 V CB -0.246 31.645 31.823 0.113 0.000 0.870 338 V HN 0.636 nan 8.190 nan 0.000 0.453 339 Q N -1.742 118.019 119.800 -0.065 0.000 2.188 339 Q HA 0.200 4.540 4.340 0.000 0.000 0.212 339 Q C 1.153 177.060 176.000 -0.155 0.000 0.846 339 Q CA -0.176 55.556 55.803 -0.117 0.000 0.989 339 Q CB 0.382 29.023 28.738 -0.161 0.000 1.114 339 Q HN 0.383 nan 8.270 nan 0.000 0.488 340 Q N 0.370 120.100 119.800 -0.116 0.000 2.392 340 Q HA 0.173 4.514 4.340 0.000 0.000 0.203 340 Q C -0.233 175.728 176.000 -0.064 0.000 0.917 340 Q CA 0.283 56.023 55.803 -0.104 0.000 0.939 340 Q CB 1.120 29.814 28.738 -0.074 0.000 1.063 340 Q HN 0.199 nan 8.270 nan 0.000 0.516 341 V N 0.078 119.961 119.914 -0.051 0.000 2.435 341 V HA 0.254 4.375 4.120 0.000 0.000 0.290 341 V C 0.970 177.045 176.094 -0.033 0.000 1.030 341 V CA -0.237 62.044 62.300 -0.031 0.000 0.881 341 V CB 1.859 33.671 31.823 -0.017 0.000 0.983 341 V HN 0.024 nan 8.190 nan 0.000 0.445 342 S N 3.062 118.746 115.700 -0.027 0.000 2.436 342 S HA 0.117 4.587 4.470 0.000 0.000 0.228 342 S C 0.402 174.993 174.600 -0.015 0.000 1.014 342 S CA 0.652 58.837 58.200 -0.025 0.000 0.950 342 S CB -0.082 63.107 63.200 -0.017 0.000 0.784 342 S HN 0.538 nan 8.310 nan 0.000 0.504 343 L N 1.770 122.987 121.223 -0.011 0.000 2.343 343 L HA 0.607 4.947 4.340 0.000 0.000 0.278 343 L C -1.260 175.619 176.870 0.015 0.000 0.996 343 L CA -0.318 54.523 54.840 0.002 0.000 0.831 343 L CB 1.700 43.756 42.059 -0.006 0.000 1.232 343 L HN -0.171 nan 8.230 nan 0.000 0.413 344 V N 6.451 126.384 119.914 0.033 0.000 2.495 344 V HA 0.530 4.650 4.120 0.000 0.000 0.298 344 V C -0.504 175.648 176.094 0.098 0.000 1.031 344 V CA -0.565 61.785 62.300 0.084 0.000 0.871 344 V CB 1.820 33.702 31.823 0.098 0.000 0.988 344 V HN 0.653 nan 8.190 nan 0.000 0.432 345 I N 4.565 125.218 120.570 0.138 0.000 2.436 345 I HA 0.480 4.650 4.170 0.000 0.000 0.289 345 I C -0.467 175.783 176.117 0.222 0.000 1.010 345 I CA -0.435 60.952 61.300 0.144 0.000 1.098 345 I CB 1.840 39.901 38.000 0.100 0.000 1.266 345 I HN 0.682 nan 8.210 nan 0.000 0.434 346 N N 6.780 125.597 118.700 0.195 0.000 2.767 346 N HA 0.103 4.843 4.740 0.000 0.000 0.238 346 N C 0.442 176.084 175.510 0.221 0.000 1.083 346 N CA -0.322 52.865 53.050 0.228 0.000 0.964 346 N CB 0.510 39.087 38.487 0.149 0.000 1.252 346 N HN 0.528 nan 8.380 nan 0.000 0.512 347 Y N 1.492 121.868 120.300 0.127 0.000 2.081 347 Y HA -0.207 4.343 4.550 0.000 0.000 0.280 347 Y C 0.543 176.493 175.900 0.083 0.000 1.163 347 Y CA 1.551 59.709 58.100 0.097 0.000 1.135 347 Y CB 0.250 38.761 38.460 0.086 0.000 0.970 347 Y HN 0.402 nan 8.280 nan 0.000 0.498 348 D N -0.023 120.586 120.400 0.347 0.000 2.217 348 D HA 0.341 4.982 4.640 0.000 0.000 0.248 348 D C -0.806 175.583 176.300 0.149 0.000 1.008 348 D CA -0.342 53.781 54.000 0.205 0.000 0.914 348 D CB 1.659 42.556 40.800 0.161 0.000 1.182 348 D HN 0.180 nan 8.370 nan 0.000 0.451 349 L N -0.794 120.486 121.223 0.095 0.000 2.317 349 L HA 0.620 4.960 4.340 0.000 0.000 0.281 349 L C -2.496 174.403 176.870 0.048 0.000 1.024 349 L CA -1.848 53.038 54.840 0.078 0.000 0.810 349 L CB 1.084 43.175 42.059 0.054 0.000 1.240 349 L HN 0.018 nan 8.230 nan 0.000 0.427 350 P HA 0.031 nan 4.420 nan 0.000 0.269 350 P C 0.427 177.724 177.300 -0.006 0.000 1.209 350 P CA -0.133 62.979 63.100 0.020 0.000 0.776 350 P CB 1.110 32.818 31.700 0.014 0.000 0.876 351 T N -1.726 112.823 114.554 -0.009 0.000 3.051 351 T HA -0.014 4.336 4.350 0.000 0.000 0.255 351 T C 0.833 175.509 174.700 -0.040 0.000 1.085 351 T CA 0.164 62.250 62.100 -0.023 0.000 1.109 351 T CB -0.389 68.472 68.868 -0.012 0.000 0.921 351 T HN 0.279 nan 8.240 nan 0.000 0.488 352 N N 1.474 120.153 118.700 -0.035 0.000 2.408 352 N HA 0.230 4.971 4.740 0.000 0.000 0.257 352 N C 0.912 176.363 175.510 -0.099 0.000 1.064 352 N CA -0.271 52.747 53.050 -0.054 0.000 0.952 352 N CB 0.996 39.472 38.487 -0.017 0.000 1.093 352 N HN 0.316 nan 8.380 nan 0.000 0.490 353 R N 1.858 122.223 120.500 -0.226 0.000 2.152 353 R HA -0.048 4.292 4.340 0.000 0.000 0.232 353 R C 0.925 177.007 176.300 -0.363 0.000 1.117 353 R CA 0.926 56.771 56.100 -0.426 0.000 0.981 353 R CB 0.256 30.003 30.300 -0.923 0.000 0.870 353 R HN 0.602 nan 8.270 nan 0.000 0.451 354 E N 0.273 120.337 120.200 -0.227 0.000 2.347 354 E HA -0.064 4.286 4.350 0.000 0.000 0.196 354 E C 1.014 177.695 176.600 0.135 0.000 1.008 354 E CA 0.459 56.856 56.400 -0.004 0.000 0.852 354 E CB 0.004 29.766 29.700 0.103 0.000 0.783 354 E HN 0.293 nan 8.360 nan 0.000 0.505 355 N N 0.164 118.922 118.700 0.097 0.000 2.457 355 N HA -0.117 4.623 4.740 0.000 0.000 0.180 355 N C 1.477 176.988 175.510 0.003 0.000 1.050 355 N CA 0.264 53.378 53.050 0.108 0.000 0.906 355 N CB -0.170 38.342 38.487 0.041 0.000 0.968 355 N HN 0.266 nan 8.380 nan 0.000 0.445 356 Y N 1.370 121.601 120.300 -0.115 0.000 2.114 356 Y HA -0.076 4.474 4.550 0.000 0.000 0.284 356 Y C 2.187 177.889 175.900 -0.330 0.000 1.143 356 Y CA 1.387 59.351 58.100 -0.227 0.000 1.135 356 Y CB -0.371 37.967 38.460 -0.205 0.000 0.980 356 Y HN -0.009 nan 8.280 nan 0.000 0.499 357 I N -0.663 119.708 120.570 -0.333 0.000 2.928 357 I HA -0.242 3.928 4.170 0.000 0.000 0.266 357 I C 1.725 177.617 176.117 -0.374 0.000 1.234 357 I CA 0.835 61.871 61.300 -0.439 0.000 1.483 357 I CB -0.325 37.527 38.000 -0.247 0.000 1.097 357 I HN 0.313 nan 8.210 nan 0.000 0.455 358 H N 0.366 119.348 119.070 -0.147 0.000 2.529 358 H HA 0.022 4.578 4.556 0.000 0.000 0.277 358 H C 2.108 177.299 175.328 -0.227 0.000 0.999 358 H CA 0.735 56.705 56.048 -0.130 0.000 1.256 358 H CB 0.051 29.773 29.762 -0.067 0.000 1.402 358 H HN 0.379 nan 8.280 nan 0.000 0.566 359 R N 0.420 120.714 120.500 -0.343 0.000 2.057 359 R HA 0.038 4.379 4.340 0.000 0.000 0.224 359 R C 2.354 178.416 176.300 -0.396 0.000 1.136 359 R CA 1.236 56.959 56.100 -0.628 0.000 0.968 359 R CB 0.228 29.885 30.300 -1.073 0.000 0.863 359 R HN 0.309 nan 8.270 nan 0.000 0.433 360 I N -2.622 117.666 120.570 -0.470 0.000 4.187 360 I HA 0.324 4.495 4.170 0.000 0.000 0.326 360 I C 0.748 176.694 176.117 -0.285 0.000 1.302 360 I CA -0.142 60.939 61.300 -0.365 0.000 1.196 360 I CB 0.055 37.773 38.000 -0.470 0.000 1.095 360 I HN -0.046 nan 8.210 nan 0.000 0.411 361 G N 2.692 111.316 108.800 -0.295 0.000 2.562 361 G HA2 0.211 4.171 3.960 0.000 0.000 0.233 361 G HA3 0.211 4.171 3.960 0.000 0.000 0.233 361 G C -0.362 174.452 174.900 -0.142 0.000 1.266 361 G CA -0.220 44.755 45.100 -0.208 0.000 0.852 361 G HN 0.248 nan 8.290 nan 0.000 0.581 362 R N 0.184 120.613 120.500 -0.119 0.000 2.854 362 R HA 0.482 4.822 4.340 0.000 0.000 0.271 362 R C 0.520 176.767 176.300 -0.088 0.000 0.996 362 R CA -0.668 55.365 56.100 -0.111 0.000 0.961 362 R CB 1.399 31.633 30.300 -0.110 0.000 1.182 362 R HN 0.658 nan 8.270 nan 0.000 0.479 363 G N -0.132 108.606 108.800 -0.103 0.000 2.313 363 G HA2 0.163 4.123 3.960 0.000 0.000 0.250 363 G HA3 0.163 4.123 3.960 0.000 0.000 0.250 363 G C 1.135 175.993 174.900 -0.070 0.000 1.281 363 G CA 0.206 45.266 45.100 -0.067 0.000 0.917 363 G HN 0.623 nan 8.290 nan 0.000 0.501 364 G N 2.435 111.201 108.800 -0.057 0.000 2.507 364 G HA2 -0.216 3.744 3.960 0.000 0.000 0.221 364 G HA3 -0.216 3.744 3.960 0.000 0.000 0.221 364 G C 1.614 176.480 174.900 -0.056 0.000 1.119 364 G CA 1.568 46.638 45.100 -0.050 0.000 0.751 364 G HN 0.852 nan 8.290 nan 0.000 0.574 365 R N -3.108 117.341 120.500 -0.084 0.000 2.702 365 R HA 0.309 4.649 4.340 0.000 0.000 0.223 365 R C 1.764 178.022 176.300 -0.070 0.000 0.953 365 R CA 0.068 56.127 56.100 -0.068 0.000 1.068 365 R CB -0.860 29.413 30.300 -0.045 0.000 1.600 365 R HN -0.013 nan 8.270 nan 0.000 0.602 366 F N 2.694 122.388 119.950 -0.426 0.000 2.085 366 F HA 0.052 4.579 4.527 0.000 0.000 0.299 366 F C 1.088 176.720 175.800 -0.280 0.000 1.096 366 F CA 1.496 59.163 58.000 -0.555 0.000 1.227 366 F CB -0.866 37.659 39.000 -0.792 0.000 0.983 366 F HN 0.189 nan 8.300 nan 0.000 0.482 370 G N 0.466 109.239 108.800 -0.046 0.000 2.600 370 G HA2 0.573 4.533 3.960 0.000 0.000 0.293 370 G HA3 0.573 4.533 3.960 0.000 0.000 0.293 370 G C -1.709 173.172 174.900 -0.031 0.000 1.408 370 G CA -0.478 44.598 45.100 -0.039 0.000 0.782 370 G HN -0.102 nan 8.290 nan 0.000 0.482 371 V N -0.273 119.634 119.914 -0.012 0.000 2.760 371 V HA 0.828 4.948 4.120 0.000 0.000 0.309 371 V C -0.001 176.098 176.094 0.010 0.000 1.077 371 V CA -0.431 61.878 62.300 0.016 0.000 0.910 371 V CB 1.429 33.323 31.823 0.118 0.000 1.008 371 V HN 1.557 nan 8.190 nan 0.000 0.424 372 A N 5.018 127.827 122.820 -0.019 0.000 2.371 372 A HA 0.962 5.283 4.320 0.000 0.000 0.311 372 A C -1.120 176.509 177.584 0.074 0.000 1.068 372 A CA -0.508 51.525 52.037 -0.007 0.000 0.744 372 A CB 1.191 20.130 19.000 -0.101 0.000 1.239 372 A HN 0.763 nan 8.150 nan 0.000 0.435 373 I N 2.086 122.721 120.570 0.109 0.000 2.447 373 I HA 0.262 4.432 4.170 0.000 0.000 0.287 373 I C -0.665 175.535 176.117 0.139 0.000 1.023 373 I CA -0.327 61.068 61.300 0.158 0.000 1.083 373 I CB 2.150 40.237 38.000 0.146 0.000 1.245 373 I HN 0.729 nan 8.210 nan 0.000 0.434 374 N N 7.188 125.989 118.700 0.167 0.000 2.399 374 N HA 0.648 5.388 4.740 0.000 0.000 0.295 374 N C -1.113 174.476 175.510 0.131 0.000 1.048 374 N CA -0.698 52.443 53.050 0.151 0.000 0.886 374 N CB 1.549 40.134 38.487 0.164 0.000 1.185 374 N HN 0.423 nan 8.380 nan 0.000 0.487 375 M N 2.270 121.915 119.600 0.075 0.000 2.114 375 M HA 0.387 4.867 4.480 0.000 0.000 0.332 375 M C -0.277 176.040 176.300 0.029 0.000 1.014 375 M CA -0.964 54.355 55.300 0.032 0.000 0.956 375 M CB 1.202 33.764 32.600 -0.064 0.000 1.551 375 M HN 0.365 nan 8.290 nan 0.000 0.427 376 V N 0.350 120.290 119.914 0.044 0.000 3.369 376 V HA 0.866 4.986 4.120 0.000 0.000 0.301 376 V C -0.199 175.897 176.094 0.003 0.000 1.184 376 V CA -0.128 62.184 62.300 0.020 0.000 1.013 376 V CB 2.045 33.874 31.823 0.010 0.000 1.230 376 V HN 0.844 nan 8.190 nan 0.000 0.464 377 T N -0.872 113.677 114.554 -0.008 0.000 2.671 377 T HA 0.328 4.678 4.350 0.000 0.000 0.300 377 T C 0.407 175.094 174.700 -0.021 0.000 1.238 377 T CA 0.411 62.502 62.100 -0.014 0.000 1.020 377 T CB 1.694 70.561 68.868 -0.002 0.000 1.503 377 T HN 0.991 nan 8.240 nan 0.000 0.497 378 E N 0.551 120.738 120.200 -0.021 0.000 2.106 378 E HA -0.105 4.245 4.350 0.000 0.000 0.192 378 E C 1.510 178.097 176.600 -0.021 0.000 0.984 378 E CA 1.873 58.260 56.400 -0.022 0.000 0.806 378 E CB -0.021 29.668 29.700 -0.018 0.000 0.750 378 E HN 0.573 nan 8.360 nan 0.000 0.458 379 E N 0.460 120.651 120.200 -0.016 0.000 2.033 379 E HA -0.202 4.148 4.350 0.000 0.000 0.199 379 E C 1.515 178.100 176.600 -0.026 0.000 1.011 379 E CA 1.911 58.301 56.400 -0.016 0.000 0.815 379 E CB -0.135 29.559 29.700 -0.009 0.000 0.755 379 E HN 0.338 nan 8.360 nan 0.000 0.451 380 D N -0.557 119.826 120.400 -0.027 0.000 2.348 380 D HA 0.011 4.651 4.640 0.000 0.000 0.211 380 D C 1.301 177.563 176.300 -0.063 0.000 0.998 380 D CA 0.251 54.229 54.000 -0.037 0.000 0.873 380 D CB 0.039 40.825 40.800 -0.023 0.000 0.925 380 D HN 0.082 nan 8.370 nan 0.000 0.524 381 K N 0.793 121.154 120.400 -0.064 0.000 2.052 381 K HA -0.207 4.113 4.320 0.000 0.000 0.215 381 K C 2.046 178.581 176.600 -0.108 0.000 1.053 381 K CA 1.226 57.455 56.287 -0.098 0.000 0.934 381 K CB -0.154 32.303 32.500 -0.073 0.000 0.717 381 K HN 0.055 nan 8.250 nan 0.000 0.450 382 R N 0.342 120.796 120.500 -0.077 0.000 2.117 382 R HA -0.109 4.231 4.340 0.000 0.000 0.243 382 R C 2.501 178.753 176.300 -0.080 0.000 1.143 382 R CA 2.018 58.076 56.100 -0.070 0.000 0.968 382 R CB -0.607 29.663 30.300 -0.049 0.000 0.863 382 R HN 0.282 nan 8.270 nan 0.000 0.444 383 T N 1.066 115.571 114.554 -0.082 0.000 2.701 383 T HA -0.126 4.224 4.350 0.000 0.000 0.263 383 T C 1.733 176.351 174.700 -0.136 0.000 1.040 383 T CA 1.181 63.225 62.100 -0.094 0.000 1.147 383 T CB -0.329 68.490 68.868 -0.081 0.000 0.865 383 T HN 0.133 nan 8.240 nan 0.000 0.426 384 L N 0.729 121.857 121.223 -0.158 0.000 2.129 384 L HA -0.110 4.230 4.340 0.000 0.000 0.212 384 L C 2.528 179.265 176.870 -0.222 0.000 1.087 384 L CA 1.602 56.311 54.840 -0.218 0.000 0.757 384 L CB -0.181 41.733 42.059 -0.242 0.000 0.896 384 L HN -0.009 nan 8.230 nan 0.000 0.434 385 R N -0.230 120.161 120.500 -0.182 0.000 2.115 385 R HA -0.131 4.210 4.340 0.000 0.000 0.226 385 R C 1.880 178.124 176.300 -0.093 0.000 1.100 385 R CA 1.473 57.488 56.100 -0.142 0.000 0.980 385 R CB -0.582 29.646 30.300 -0.120 0.000 0.875 385 R HN 0.422 nan 8.270 nan 0.000 0.445 386 D N -0.498 119.851 120.400 -0.085 0.000 2.097 386 D HA -0.078 4.562 4.640 0.000 0.000 0.197 386 D C 1.675 177.961 176.300 -0.022 0.000 0.984 386 D CA 1.146 55.121 54.000 -0.041 0.000 0.826 386 D CB 0.013 40.788 40.800 -0.042 0.000 0.973 386 D HN 0.165 nan 8.370 nan 0.000 0.460 387 I N 0.617 121.114 120.570 -0.120 0.000 2.264 387 I HA -0.213 3.958 4.170 0.000 0.000 0.248 387 I C 2.331 178.437 176.117 -0.019 0.000 1.111 387 I CA 1.094 62.298 61.300 -0.160 0.000 1.382 387 I CB -0.136 37.561 38.000 -0.506 0.000 1.060 387 I HN 0.104 nan 8.210 nan 0.000 0.418 388 E N 0.086 120.235 120.200 -0.084 0.000 2.072 388 E HA -0.192 4.158 4.350 0.000 0.000 0.191 388 E C 2.083 178.713 176.600 0.050 0.000 0.985 388 E CA 1.714 58.100 56.400 -0.024 0.000 0.801 388 E CB 0.089 29.745 29.700 -0.073 0.000 0.750 388 E HN 0.451 nan 8.360 nan 0.000 0.452 389 T N 0.612 115.187 114.554 0.034 0.000 2.777 389 T HA -0.139 4.211 4.350 0.000 0.000 0.266 389 T C 1.420 176.146 174.700 0.043 0.000 1.040 389 T CA 0.996 63.112 62.100 0.027 0.000 1.141 389 T CB -0.438 68.433 68.868 0.005 0.000 0.868 389 T HN 0.212 nan 8.240 nan 0.000 0.444 390 F N 0.938 120.829 119.950 -0.098 0.000 2.065 390 F HA -0.207 4.320 4.527 0.000 0.000 0.298 390 F C 1.691 177.338 175.800 -0.254 0.000 1.112 390 F CA 1.485 59.359 58.000 -0.211 0.000 1.212 390 F CB -0.248 38.574 39.000 -0.297 0.000 0.975 390 F HN 0.182 nan 8.300 nan 0.000 0.476 391 Y N -0.117 120.310 120.300 0.212 0.000 2.466 391 Y HA 0.124 4.674 4.550 0.000 0.000 0.272 391 Y C 0.835 176.754 175.900 0.032 0.000 1.169 391 Y CA 0.495 58.679 58.100 0.139 0.000 1.285 391 Y CB -0.725 37.838 38.460 0.172 0.000 1.078 391 Y HN 0.121 nan 8.280 nan 0.000 0.523 392 N N 1.309 120.077 118.700 0.113 0.000 2.642 392 N HA -0.215 4.525 4.740 0.000 0.000 0.269 392 N C -0.505 175.046 175.510 0.069 0.000 1.073 392 N CA 0.689 53.772 53.050 0.056 0.000 0.748 392 N CB -0.399 38.094 38.487 0.011 0.000 0.894 392 N HN 0.311 nan 8.380 nan 0.000 0.548 393 T N -0.568 114.030 114.554 0.073 0.000 2.812 393 T HA 0.589 4.939 4.350 0.000 0.000 0.294 393 T C -1.154 173.561 174.700 0.025 0.000 1.159 393 T CA -0.309 61.824 62.100 0.054 0.000 1.008 393 T CB 1.822 70.739 68.868 0.082 0.000 1.289 393 T HN 0.093 nan 8.240 nan 0.000 0.514 394 S N 1.073 116.777 115.700 0.008 0.000 2.482 394 S HA 0.713 5.183 4.470 0.000 0.000 0.303 394 S C -0.936 173.662 174.600 -0.004 0.000 1.091 394 S CA -0.537 57.666 58.200 0.006 0.000 1.057 394 S CB 0.753 63.959 63.200 0.011 0.000 1.031 394 S HN 0.545 nan 8.310 nan 0.000 0.485 395 I N 3.228 123.812 120.570 0.023 0.000 2.410 395 I HA 0.291 4.461 4.170 0.000 0.000 0.286 395 I C 0.134 176.387 176.117 0.226 0.000 1.009 395 I CA -0.471 60.871 61.300 0.071 0.000 1.111 395 I CB 1.399 39.434 38.000 0.058 0.000 1.262 395 I HN 0.637 nan 8.210 nan 0.000 0.443 396 E N 4.965 125.296 120.200 0.220 0.000 2.250 396 E HA 0.383 4.733 4.350 0.000 0.000 0.269 396 E C -0.627 176.095 176.600 0.202 0.000 1.018 396 E CA -0.923 55.643 56.400 0.276 0.000 0.873 396 E CB 1.544 31.366 29.700 0.204 0.000 1.134 396 E HN 0.509 nan 8.360 nan 0.000 0.403 397 E N 1.891 121.994 120.200 -0.163 0.000 2.360 397 E HA 0.033 4.383 4.350 0.000 0.000 0.269 397 E C -0.648 175.789 176.600 -0.272 0.000 1.022 397 E CA -0.319 55.669 56.400 -0.686 0.000 0.887 397 E CB 0.779 30.060 29.700 -0.699 0.000 0.990 397 E HN 0.484 nan 8.360 nan 0.000 0.426 398 M N 6.875 126.300 119.600 -0.292 0.000 2.143 398 M HA 0.287 4.767 4.480 0.000 0.000 0.348 398 M C -2.233 173.905 176.300 -0.270 0.000 1.375 398 M CA -1.510 53.613 55.300 -0.295 0.000 1.124 398 M CB 0.676 33.123 32.600 -0.254 0.000 1.669 398 M HN 0.419 nan 8.290 nan 0.000 0.469 399 P HA 0.301 nan 4.420 nan 0.000 0.287 399 P C -0.074 177.116 177.300 -0.185 0.000 1.296 399 P CA -0.573 62.413 63.100 -0.190 0.000 0.811 399 P CB 0.932 32.541 31.700 -0.151 0.000 1.211 400 L N -0.846 120.301 121.223 -0.126 0.000 2.478 400 L HA 0.032 4.372 4.340 0.000 0.000 0.223 400 L C 1.049 177.861 176.870 -0.098 0.000 1.140 400 L CA 0.533 55.312 54.840 -0.100 0.000 0.842 400 L CB -0.692 41.327 42.059 -0.066 0.000 0.953 400 L HN 0.375 nan 8.230 nan 0.000 0.452 401 N N 0.000 118.636 118.700 -0.107 0.000 1.763 401 N HA 0.000 4.740 4.740 0.000 0.000 0.220 401 N CA 0.000 53.002 53.050 -0.081 0.000 0.885 401 N CB 0.000 38.449 38.487 -0.064 0.000 1.341 401 N HN 0.000 nan 8.380 nan 0.000 0.667