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 3lun_1_B DATA FIRST_RESID 63 DATA SEQUENCE EIVKIPVVVH VVWNEEEENI SDAQIQSQID ILNKDFRKLN SDVSQVPSVW DATA SEQUENCE SNLIADLGIE FFLATKDPNG NQTTGITRTQ TSVTFFTTSD EVKFASSGGE DATA SEQUENCE DAWPADRYLN IWVCHVLKSE IGQDILGYAQ FPGGPAETDG VVIVDAAFGT DATA SEQUENCE TGTALPPFDK GRTATHEIGH WLNLYHIWGD ELRFEDPcSR SDEVDDTPNQ DATA SEQUENCE ADPNFGcPSY PHVScSNGPN GDMFMNYCDY VDDKcMVMFT QGQATRVNAC DATA SEQUENCE LDGPRSSFL 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 63 E HA 0.000 nan 4.350 nan 0.000 0.291 63 E C 0.000 176.599 176.600 -0.002 0.000 1.382 63 E CA 0.000 56.399 56.400 -0.001 0.000 0.976 63 E CB 0.000 29.701 29.700 0.001 0.000 0.812 64 I N 2.977 123.546 120.570 -0.003 0.000 2.598 64 I HA 0.155 4.328 4.170 0.005 0.000 0.284 64 I C 0.727 176.833 176.117 -0.019 0.000 1.140 64 I CA -0.458 60.837 61.300 -0.008 0.000 1.420 64 I CB 0.842 38.840 38.000 -0.003 0.000 1.387 64 I HN -0.095 nan 8.210 nan 0.000 0.553 65 V N 8.186 128.075 119.914 -0.041 0.000 2.465 65 V HA 0.234 4.357 4.120 0.005 0.000 0.279 65 V C 0.514 176.554 176.094 -0.089 0.000 1.045 65 V CA -0.742 61.530 62.300 -0.048 0.000 0.938 65 V CB 1.001 32.784 31.823 -0.066 0.000 0.986 65 V HN 0.597 nan 8.190 nan 0.000 0.467 66 K N 5.959 126.356 120.400 -0.005 0.000 2.339 66 K HA 0.576 4.899 4.320 0.005 0.000 0.264 66 K C -0.991 175.682 176.600 0.123 0.000 0.986 66 K CA -0.411 55.915 56.287 0.064 0.000 0.866 66 K CB 1.937 34.535 32.500 0.164 0.000 1.103 66 K HN 0.532 nan 8.250 nan 0.000 0.441 67 I N 5.400 125.862 120.570 -0.179 0.000 2.312 67 I HA 0.217 4.390 4.170 0.005 0.000 0.290 67 I C -2.256 173.566 176.117 -0.492 0.000 1.008 67 I CA -2.564 58.568 61.300 -0.281 0.000 1.226 67 I CB 1.367 39.001 38.000 -0.611 0.000 1.371 67 I HN 0.212 nan 8.210 nan 0.000 0.468 68 P HA 0.169 nan 4.420 nan 0.000 0.276 68 P C -0.728 176.349 177.300 -0.372 0.000 1.230 68 P CA -0.142 62.370 63.100 -0.980 0.000 0.776 68 P CB 1.037 32.461 31.700 -0.460 0.000 0.888 69 V N 4.463 124.144 119.914 -0.389 0.000 2.604 69 V HA 0.417 4.540 4.120 0.005 0.000 0.305 69 V C -0.153 175.738 176.094 -0.339 0.000 1.043 69 V CA -0.804 61.319 62.300 -0.294 0.000 0.888 69 V CB 2.444 34.099 31.823 -0.280 0.000 0.995 69 V HN 0.307 nan 8.190 nan 0.000 0.429 70 V N 6.080 125.654 119.914 -0.566 0.000 2.495 70 V HA 0.637 4.760 4.120 0.005 0.000 0.298 70 V C -0.657 174.771 176.094 -1.111 0.000 1.031 70 V CA -0.256 61.444 62.300 -0.999 0.000 0.871 70 V CB 2.089 32.797 31.823 -1.859 0.000 0.988 70 V HN 0.626 nan 8.190 nan 0.000 0.432 71 V N 7.406 126.775 119.914 -0.909 0.000 2.347 71 V HA 0.492 4.615 4.120 0.005 0.000 0.280 71 V C -0.370 175.206 176.094 -0.862 0.000 1.021 71 V CA -0.638 61.195 62.300 -0.778 0.000 0.847 71 V CB 1.204 32.782 31.823 -0.408 0.000 0.990 71 V HN 0.880 nan 8.190 nan 0.000 0.444 72 H N 4.035 122.705 119.070 -0.666 0.000 2.741 72 H HA 0.324 4.885 4.556 0.009 0.000 0.282 72 H C -0.299 174.858 175.328 -0.285 0.000 1.122 72 H CA -0.428 55.317 56.048 -0.505 0.000 1.293 72 H CB 1.340 30.694 29.762 -0.679 0.000 1.415 72 H HN 0.365 nan 8.280 nan 0.000 0.472 73 V N 4.739 124.600 119.914 -0.089 0.000 2.470 73 V HA 0.033 4.157 4.120 0.005 0.000 0.276 73 V C 0.554 176.736 176.094 0.147 0.000 1.040 73 V CA -0.359 61.938 62.300 -0.004 0.000 1.008 73 V CB 1.110 32.942 31.823 0.015 0.000 0.990 73 V HN 0.412 nan 8.190 nan 0.000 0.477 74 V N 6.239 126.227 119.914 0.124 0.000 2.378 74 V HA 0.514 4.637 4.120 0.005 0.000 0.288 74 V C -0.437 175.794 176.094 0.228 0.000 1.016 74 V CA -0.556 61.810 62.300 0.109 0.000 0.840 74 V CB 1.347 33.130 31.823 -0.066 0.000 0.994 74 V HN 0.958 nan 8.190 nan 0.000 0.431 75 W N 4.122 125.468 121.300 0.077 0.000 2.785 75 W HA 0.566 5.229 4.660 0.005 0.000 0.333 75 W C -0.256 176.311 176.519 0.081 0.000 1.062 75 W CA -1.048 56.340 57.345 0.072 0.000 1.233 75 W CB 1.626 31.099 29.460 0.022 0.000 1.413 75 W HN 0.526 nan 8.180 nan 0.000 0.489 76 N N 1.004 119.825 118.700 0.202 0.000 2.414 76 N HA -0.070 4.673 4.740 0.005 0.000 0.189 76 N C -0.001 175.641 175.510 0.221 0.000 1.039 76 N CA 1.182 54.269 53.050 0.061 0.000 0.889 76 N CB 0.182 38.712 38.487 0.071 0.000 1.085 76 N HN 0.299 nan 8.380 nan 0.000 0.442 77 E N 0.807 121.153 120.200 0.243 0.000 2.319 77 E HA 0.078 4.431 4.350 0.005 0.000 0.268 77 E C 0.622 177.404 176.600 0.304 0.000 1.050 77 E CA -0.075 56.456 56.400 0.219 0.000 0.878 77 E CB 0.952 30.682 29.700 0.050 0.000 1.066 77 E HN 0.423 nan 8.360 nan 0.000 0.406 78 E N 1.225 121.525 120.200 0.166 0.000 2.204 78 E HA -0.204 4.149 4.350 0.005 0.000 0.195 78 E C 1.006 177.505 176.600 -0.169 0.000 0.990 78 E CA 0.975 57.300 56.400 -0.125 0.000 0.821 78 E CB 0.031 29.642 29.700 -0.148 0.000 0.750 78 E HN 0.367 nan 8.360 nan 0.000 0.477 79 E N 1.447 121.601 120.200 -0.078 0.000 2.160 79 E HA -0.180 4.173 4.350 0.005 0.000 0.195 79 E C 1.571 178.119 176.600 -0.087 0.000 0.991 79 E CA 1.188 57.535 56.400 -0.087 0.000 0.810 79 E CB -0.052 29.604 29.700 -0.073 0.000 0.742 79 E HN 0.399 nan 8.360 nan 0.000 0.466 80 E N 0.247 120.409 120.200 -0.064 0.000 2.358 80 E HA -0.056 4.297 4.350 0.005 0.000 0.195 80 E C 0.392 177.015 176.600 0.039 0.000 1.010 80 E CA 0.140 56.547 56.400 0.010 0.000 0.856 80 E CB -0.030 29.720 29.700 0.084 0.000 0.795 80 E HN 0.041 nan 8.360 nan 0.000 0.504 81 N N 2.037 120.657 118.700 -0.133 0.000 2.971 81 N HA 0.025 4.768 4.740 0.005 0.000 0.294 81 N C -0.388 174.972 175.510 -0.249 0.000 1.210 81 N CA -0.179 52.635 53.050 -0.393 0.000 1.157 81 N CB -0.404 37.325 38.487 -1.265 0.000 1.450 81 N HN 0.166 nan 8.380 nan 0.000 0.527 82 I N -0.523 119.984 120.570 -0.106 0.000 2.836 82 I HA 0.171 4.344 4.170 0.005 0.000 0.285 82 I C 0.772 176.852 176.117 -0.060 0.000 1.174 82 I CA -0.820 60.448 61.300 -0.054 0.000 1.405 82 I CB 0.508 38.522 38.000 0.022 0.000 1.385 82 I HN 0.282 nan 8.210 nan 0.000 0.594 83 S N 2.807 118.484 115.700 -0.038 0.000 2.573 83 S HA 0.034 4.507 4.470 0.005 0.000 0.277 83 S C 0.667 175.259 174.600 -0.014 0.000 1.346 83 S CA -0.175 58.002 58.200 -0.038 0.000 1.034 83 S CB 1.006 64.190 63.200 -0.027 0.000 0.879 83 S HN 0.764 nan 8.310 nan 0.000 0.528 84 D N 2.139 122.525 120.400 -0.022 0.000 2.133 84 D HA -0.121 4.522 4.640 0.005 0.000 0.195 84 D C 2.234 178.534 176.300 0.000 0.000 0.997 84 D CA 1.952 55.946 54.000 -0.011 0.000 0.840 84 D CB -0.939 39.852 40.800 -0.015 0.000 0.947 84 D HN 0.749 nan 8.370 nan 0.000 0.452 85 A N 0.640 123.457 122.820 -0.005 0.000 1.908 85 A HA -0.272 4.051 4.320 0.005 0.000 0.218 85 A C 2.161 179.744 177.584 -0.002 0.000 1.181 85 A CA 2.060 54.094 52.037 -0.005 0.000 0.627 85 A CB -0.751 18.244 19.000 -0.008 0.000 0.818 85 A HN 0.305 nan 8.150 nan 0.000 0.445 86 Q N -0.557 119.253 119.800 0.017 0.000 2.079 86 Q HA -0.096 4.247 4.340 0.005 0.000 0.200 86 Q C 1.954 177.980 176.000 0.044 0.000 0.974 86 Q CA 1.474 57.297 55.803 0.033 0.000 0.840 86 Q CB -0.228 28.558 28.738 0.080 0.000 0.898 86 Q HN 0.702 nan 8.270 nan 0.000 0.430 87 I N 0.614 121.248 120.570 0.106 0.000 2.179 87 I HA -0.285 3.888 4.170 0.005 0.000 0.242 87 I C 2.531 178.650 176.117 0.003 0.000 1.088 87 I CA 1.265 62.674 61.300 0.181 0.000 1.357 87 I CB -0.209 37.883 38.000 0.152 0.000 1.051 87 I HN 0.299 nan 8.210 nan 0.000 0.409 88 Q N 1.041 120.833 119.800 -0.013 0.000 2.124 88 Q HA -0.196 4.148 4.340 0.005 0.000 0.202 88 Q C 2.301 178.258 176.000 -0.072 0.000 0.977 88 Q CA 2.330 58.113 55.803 -0.033 0.000 0.850 88 Q CB -0.313 28.417 28.738 -0.014 0.000 0.901 88 Q HN 0.592 nan 8.270 nan 0.000 0.429 89 S N -0.799 114.851 115.700 -0.085 0.000 2.399 89 S HA -0.223 4.250 4.470 0.005 0.000 0.231 89 S C 1.936 176.423 174.600 -0.188 0.000 1.022 89 S CA 1.159 59.296 58.200 -0.105 0.000 0.983 89 S CB -0.430 62.719 63.200 -0.084 0.000 0.803 89 S HN 0.428 nan 8.310 nan 0.000 0.480 90 Q N 1.401 121.005 119.800 -0.326 0.000 2.050 90 Q HA 0.007 4.350 4.340 0.005 0.000 0.202 90 Q C 2.005 177.791 176.000 -0.357 0.000 0.980 90 Q CA 1.720 57.210 55.803 -0.522 0.000 0.840 90 Q CB -0.551 27.468 28.738 -1.197 0.000 0.898 90 Q HN 0.563 nan 8.270 nan 0.000 0.424 91 I N 1.172 121.590 120.570 -0.252 0.000 2.286 91 I HA -0.240 3.933 4.170 0.005 0.000 0.248 91 I C 1.442 177.503 176.117 -0.093 0.000 1.115 91 I CA 1.401 62.599 61.300 -0.172 0.000 1.392 91 I CB -1.258 36.697 38.000 -0.074 0.000 1.065 91 I HN 0.283 nan 8.210 nan 0.000 0.418 92 D N 0.894 121.250 120.400 -0.074 0.000 2.144 92 D HA -0.146 4.497 4.640 0.005 0.000 0.199 92 D C 2.255 178.540 176.300 -0.026 0.000 0.984 92 D CA 0.973 54.956 54.000 -0.027 0.000 0.834 92 D CB -0.005 40.777 40.800 -0.029 0.000 0.955 92 D HN 0.184 nan 8.370 nan 0.000 0.465 93 I N 0.788 121.310 120.570 -0.080 0.000 2.252 93 I HA -0.163 4.010 4.170 0.005 0.000 0.245 93 I C 2.511 178.609 176.117 -0.031 0.000 1.102 93 I CA 0.656 61.916 61.300 -0.067 0.000 1.385 93 I CB -1.033 36.896 38.000 -0.118 0.000 1.064 93 I HN 0.062 nan 8.210 nan 0.000 0.414 94 L N 0.487 121.656 121.223 -0.091 0.000 2.079 94 L HA -0.226 4.118 4.340 0.005 0.000 0.210 94 L C 1.982 179.016 176.870 0.275 0.000 1.081 94 L CA 1.216 56.042 54.840 -0.023 0.000 0.752 94 L CB -0.679 41.015 42.059 -0.608 0.000 0.896 94 L HN 0.291 nan 8.230 nan 0.000 0.433 95 N N -0.106 118.713 118.700 0.199 0.000 2.512 95 N HA -0.090 4.653 4.740 0.005 0.000 0.183 95 N C 1.566 177.194 175.510 0.197 0.000 1.073 95 N CA 0.796 53.999 53.050 0.255 0.000 0.911 95 N CB 0.164 38.760 38.487 0.183 0.000 0.964 95 N HN 0.433 nan 8.380 nan 0.000 0.447 96 K N 0.252 120.742 120.400 0.150 0.000 2.121 96 K HA 0.037 4.360 4.320 0.005 0.000 0.203 96 K C 0.973 177.656 176.600 0.139 0.000 1.041 96 K CA 0.587 56.945 56.287 0.119 0.000 0.969 96 K CB 0.162 32.704 32.500 0.069 0.000 0.799 96 K HN -0.073 nan 8.250 nan 0.000 0.456 97 D N 0.695 121.159 120.400 0.107 0.000 2.149 97 D HA -0.150 4.493 4.640 0.005 0.000 0.198 97 D C 1.360 177.682 176.300 0.037 0.000 0.990 97 D CA 1.290 55.290 54.000 -0.001 0.000 0.839 97 D CB -0.136 40.444 40.800 -0.367 0.000 0.948 97 D HN 0.098 nan 8.370 nan 0.000 0.460 98 F N -0.081 120.007 119.950 0.231 0.000 2.797 98 F HA 0.132 4.664 4.527 0.007 0.000 0.302 98 F C 1.658 177.569 175.800 0.186 0.000 1.130 98 F CA 0.163 58.330 58.000 0.278 0.000 1.387 98 F CB 0.459 39.678 39.000 0.366 0.000 1.107 98 F HN -0.245 nan 8.300 nan 0.000 0.577 99 R N 0.126 120.790 120.500 0.273 0.000 2.508 99 R HA 0.100 4.443 4.340 0.005 0.000 0.300 99 R C 0.356 176.737 176.300 0.135 0.000 0.970 99 R CA -0.191 56.017 56.100 0.179 0.000 1.102 99 R CB -0.204 30.188 30.300 0.153 0.000 1.246 99 R HN 0.089 nan 8.270 nan 0.000 0.539 100 K N 1.197 121.683 120.400 0.144 0.000 3.096 100 K HA -0.165 4.159 4.320 0.005 0.000 0.266 100 K C -0.248 176.402 176.600 0.083 0.000 1.043 100 K CA 0.429 56.782 56.287 0.110 0.000 0.758 100 K CB -1.101 31.455 32.500 0.092 0.000 1.260 100 K HN 0.228 nan 8.250 nan 0.000 0.481 101 L N 0.741 122.017 121.223 0.088 0.000 3.016 101 L HA 0.099 4.442 4.340 0.005 0.000 0.267 101 L C 0.468 177.373 176.870 0.058 0.000 1.182 101 L CA -0.511 54.369 54.840 0.067 0.000 0.997 101 L CB 0.150 42.252 42.059 0.070 0.000 1.354 101 L HN 0.293 nan 8.230 nan 0.000 0.569 102 N N -0.416 118.324 118.700 0.066 0.000 2.483 102 N HA -0.040 4.703 4.740 0.005 0.000 0.264 102 N C 0.607 176.138 175.510 0.036 0.000 1.197 102 N CA 0.117 53.199 53.050 0.054 0.000 0.927 102 N CB 1.705 40.238 38.487 0.078 0.000 1.065 102 N HN -0.155 nan 8.380 nan 0.000 0.461 103 S N 0.677 116.392 115.700 0.026 0.000 2.423 103 S HA -0.155 4.318 4.470 0.005 0.000 0.231 103 S C 0.843 175.449 174.600 0.010 0.000 1.014 103 S CA 1.073 59.283 58.200 0.017 0.000 0.965 103 S CB -0.215 62.992 63.200 0.013 0.000 0.785 103 S HN 0.835 nan 8.310 nan 0.000 0.495 104 D N 0.883 121.290 120.400 0.011 0.000 2.352 104 D HA 0.034 4.677 4.640 0.005 0.000 0.232 104 D C 1.369 177.658 176.300 -0.017 0.000 1.055 104 D CA 0.029 54.029 54.000 0.001 0.000 0.891 104 D CB -0.512 40.292 40.800 0.007 0.000 0.897 104 D HN 0.224 nan 8.370 nan 0.000 0.529 105 V N 1.117 121.023 119.914 -0.013 0.000 2.867 105 V HA -0.236 3.887 4.120 0.005 0.000 0.260 105 V C 2.166 178.239 176.094 -0.035 0.000 1.099 105 V CA 2.084 64.363 62.300 -0.035 0.000 1.122 105 V CB -0.780 31.036 31.823 -0.012 0.000 0.708 105 V HN 0.446 nan 8.190 nan 0.000 0.490 106 S N -0.902 114.785 115.700 -0.021 0.000 2.469 106 S HA -0.261 4.212 4.470 0.005 0.000 0.238 106 S C 1.694 176.274 174.600 -0.033 0.000 0.998 106 S CA 1.511 59.698 58.200 -0.022 0.000 0.957 106 S CB -0.441 62.751 63.200 -0.013 0.000 0.764 106 S HN 0.792 nan 8.310 nan 0.000 0.514 107 Q N 0.604 120.381 119.800 -0.037 0.000 2.432 107 Q HA 0.193 4.536 4.340 0.005 0.000 0.205 107 Q C -0.075 175.884 176.000 -0.068 0.000 0.945 107 Q CA 0.120 55.900 55.803 -0.039 0.000 0.924 107 Q CB -0.003 28.721 28.738 -0.022 0.000 1.016 107 Q HN 0.425 nan 8.270 nan 0.000 0.503 108 V N 3.581 123.447 119.914 -0.080 0.000 2.585 108 V HA 0.024 4.147 4.120 0.005 0.000 0.296 108 V C -2.029 173.997 176.094 -0.113 0.000 1.035 108 V CA -1.124 61.124 62.300 -0.087 0.000 1.084 108 V CB 0.183 31.971 31.823 -0.058 0.000 0.953 108 V HN 0.109 nan 8.190 nan 0.000 0.483 109 P HA 0.031 nan 4.420 nan 0.000 0.264 109 P C 0.884 178.010 177.300 -0.291 0.000 1.183 109 P CA 0.218 63.057 63.100 -0.435 0.000 0.763 109 P CB 0.494 31.563 31.700 -1.052 0.000 0.807 110 S N 1.675 117.225 115.700 -0.249 0.000 2.442 110 S HA -0.155 4.318 4.470 0.005 0.000 0.236 110 S C 1.711 176.211 174.600 -0.168 0.000 1.007 110 S CA 1.222 59.333 58.200 -0.149 0.000 0.965 110 S CB -1.487 61.643 63.200 -0.117 0.000 0.773 110 S HN 0.414 nan 8.310 nan 0.000 0.504 111 V N -3.357 116.364 119.914 -0.322 0.000 2.688 111 V HA 0.015 4.138 4.120 0.005 0.000 0.256 111 V C 1.455 177.360 176.094 -0.316 0.000 1.084 111 V CA 1.042 63.103 62.300 -0.397 0.000 1.103 111 V CB -1.066 30.371 31.823 -0.643 0.000 0.688 111 V HN 0.713 nan 8.190 nan 0.000 0.480 112 W N 0.740 121.980 121.300 -0.099 0.000 2.846 112 W HA 0.406 5.070 4.660 0.005 0.000 0.391 112 W C 2.346 178.821 176.519 -0.073 0.000 1.011 112 W CA 0.045 57.343 57.345 -0.079 0.000 1.832 112 W CB -0.326 29.071 29.460 -0.105 0.000 1.151 112 W HN 0.531 nan 8.180 nan 0.000 0.582 113 S N 0.970 116.733 115.700 0.104 0.000 2.419 113 S HA -0.248 4.225 4.470 0.005 0.000 0.233 113 S C 1.606 176.241 174.600 0.059 0.000 1.016 113 S CA 1.669 59.901 58.200 0.055 0.000 0.974 113 S CB -0.739 62.466 63.200 0.009 0.000 0.786 113 S HN 0.355 nan 8.310 nan 0.000 0.492 114 N N 2.198 120.941 118.700 0.071 0.000 2.453 114 N HA -0.046 4.697 4.740 0.005 0.000 0.183 114 N C 1.520 177.070 175.510 0.066 0.000 1.041 114 N CA 0.943 54.030 53.050 0.060 0.000 0.900 114 N CB -0.556 37.967 38.487 0.061 0.000 0.961 114 N HN 0.502 nan 8.380 nan 0.000 0.443 115 L N 0.231 121.506 121.223 0.087 0.000 2.554 115 L HA 0.337 4.680 4.340 0.005 0.000 0.225 115 L C 0.630 177.519 176.870 0.031 0.000 1.104 115 L CA -0.199 54.675 54.840 0.056 0.000 0.866 115 L CB 0.042 42.128 42.059 0.045 0.000 1.047 115 L HN -0.056 nan 8.230 nan 0.000 0.468 116 I N 1.206 121.796 120.570 0.034 0.000 2.618 116 I HA 0.085 4.259 4.170 0.005 0.000 0.284 116 I C 0.632 176.776 176.117 0.045 0.000 1.146 116 I CA 0.101 61.412 61.300 0.019 0.000 1.425 116 I CB 0.692 38.697 38.000 0.008 0.000 1.383 116 I HN 0.009 nan 8.210 nan 0.000 0.562 117 A N 5.335 128.200 122.820 0.075 0.000 2.324 117 A HA 0.385 4.708 4.320 0.005 0.000 0.330 117 A C -0.636 177.018 177.584 0.117 0.000 1.165 117 A CA -0.610 51.480 52.037 0.088 0.000 0.813 117 A CB 0.972 20.023 19.000 0.084 0.000 1.197 117 A HN 0.673 nan 8.150 nan 0.000 0.484 118 D N 2.268 122.721 120.400 0.088 0.000 2.347 118 D HA 0.268 4.911 4.640 0.005 0.000 0.235 118 D C 0.453 176.803 176.300 0.084 0.000 1.149 118 D CA -0.333 53.726 54.000 0.097 0.000 0.850 118 D CB 0.883 41.727 40.800 0.073 0.000 1.061 118 D HN 0.228 nan 8.370 nan 0.000 0.487 119 L N 3.509 124.794 121.223 0.104 0.000 2.465 119 L HA 0.160 4.503 4.340 0.005 0.000 0.224 119 L C 1.960 178.871 176.870 0.069 0.000 1.145 119 L CA 1.022 55.899 54.840 0.062 0.000 0.834 119 L CB -0.598 41.488 42.059 0.045 0.000 0.944 119 L HN 0.832 nan 8.230 nan 0.000 0.451 120 G N 0.183 109.035 108.800 0.087 0.000 2.273 120 G HA2 -0.293 3.670 3.960 0.005 0.000 0.280 120 G HA3 -0.293 3.670 3.960 0.005 0.000 0.280 120 G C 0.194 175.104 174.900 0.017 0.000 1.047 120 G CA 0.443 45.572 45.100 0.049 0.000 0.869 120 G HN 0.319 nan 8.290 nan 0.000 0.502 121 I N -0.459 120.136 120.570 0.041 0.000 2.509 121 I HA 0.553 4.726 4.170 0.005 0.000 0.293 121 I C 0.124 176.150 176.117 -0.151 0.000 1.020 121 I CA -0.788 60.429 61.300 -0.138 0.000 1.088 121 I CB 2.001 39.852 38.000 -0.248 0.000 1.267 121 I HN 0.114 nan 8.210 nan 0.000 0.430 122 E N 4.284 124.305 120.200 -0.298 0.000 2.359 122 E HA 0.680 5.033 4.350 0.005 0.000 0.266 122 E C -1.662 174.676 176.600 -0.437 0.000 0.920 122 E CA -0.721 55.591 56.400 -0.147 0.000 0.788 122 E CB 2.737 32.456 29.700 0.031 0.000 1.279 122 E HN 0.249 nan 8.360 nan 0.000 0.438 123 F N 0.894 120.852 119.950 0.013 0.000 2.588 123 F HA 0.571 5.097 4.527 -0.003 0.000 0.314 123 F C -0.670 175.187 175.800 0.096 0.000 1.069 123 F CA -0.920 57.045 58.000 -0.058 0.000 0.931 123 F CB 1.284 40.159 39.000 -0.209 0.000 1.260 123 F HN 0.357 nan 8.300 nan 0.000 0.465 124 F N -0.284 119.733 119.950 0.112 0.000 2.619 124 F HA 0.710 5.246 4.527 0.015 0.000 0.308 124 F C -1.744 174.087 175.800 0.051 0.000 1.097 124 F CA -1.477 56.561 58.000 0.064 0.000 0.953 124 F CB 0.913 39.937 39.000 0.040 0.000 1.287 124 F HN 0.261 nan 8.300 nan 0.000 0.446 125 L N 3.430 124.715 121.223 0.104 0.000 2.455 125 L HA 0.445 4.788 4.340 0.005 0.000 0.272 125 L C 0.888 177.829 176.870 0.118 0.000 1.174 125 L CA -0.463 54.378 54.840 0.000 0.000 0.869 125 L CB 0.784 42.854 42.059 0.019 0.000 1.130 125 L HN 0.979 nan 8.230 nan 0.000 0.474 126 A N 2.441 125.280 122.820 0.031 0.000 2.531 126 A HA 0.231 4.554 4.320 0.005 0.000 0.236 126 A C 1.081 178.854 177.584 0.315 0.000 1.062 126 A CA 0.387 52.575 52.037 0.250 0.000 0.760 126 A CB 0.171 19.454 19.000 0.471 0.000 0.995 126 A HN 0.894 nan 8.150 nan 0.000 0.501 127 T N -1.377 113.396 114.554 0.366 0.000 2.971 127 T HA 0.244 4.597 4.350 0.005 0.000 0.252 127 T C 0.429 175.251 174.700 0.204 0.000 1.022 127 T CA 0.089 62.333 62.100 0.240 0.000 0.980 127 T CB 0.159 69.139 68.868 0.187 0.000 1.044 127 T HN 0.486 nan 8.240 nan 0.000 0.501 128 K N 3.201 123.753 120.400 0.254 0.000 2.324 128 K HA 0.455 4.778 4.320 0.005 0.000 0.253 128 K C -0.849 175.886 176.600 0.226 0.000 0.932 128 K CA -0.568 55.829 56.287 0.184 0.000 0.799 128 K CB 2.116 34.702 32.500 0.143 0.000 1.154 128 K HN 0.418 nan 8.250 nan 0.000 0.425 129 D N 1.447 121.854 120.400 0.012 0.000 2.447 129 D HA 0.211 4.854 4.640 0.005 0.000 0.265 129 D C -1.825 174.266 176.300 -0.348 0.000 1.250 129 D CA -1.727 52.022 54.000 -0.420 0.000 1.046 129 D CB 0.071 40.545 40.800 -0.543 0.000 1.095 129 D HN 0.068 nan 8.370 nan 0.000 0.555 130 P HA 0.028 nan 4.420 nan 0.000 0.230 130 P C 0.025 177.220 177.300 -0.174 0.000 1.158 130 P CA 0.996 63.922 63.100 -0.290 0.000 0.769 130 P CB -0.043 31.374 31.700 -0.471 0.000 0.807 131 N N -1.595 116.979 118.700 -0.210 0.000 2.280 131 N HA 0.179 4.922 4.740 0.005 0.000 0.192 131 N C 1.112 176.580 175.510 -0.071 0.000 1.109 131 N CA 0.515 53.494 53.050 -0.119 0.000 0.855 131 N CB 0.029 38.442 38.487 -0.122 0.000 0.974 131 N HN 0.015 nan 8.380 nan 0.000 0.482 132 G N 0.418 109.185 108.800 -0.055 0.000 2.179 132 G HA2 -0.270 3.693 3.960 0.005 0.000 0.260 132 G HA3 -0.270 3.693 3.960 0.005 0.000 0.260 132 G C -0.202 174.692 174.900 -0.011 0.000 0.977 132 G CA -0.348 44.742 45.100 -0.016 0.000 0.641 132 G HN 0.276 nan 8.290 nan 0.000 0.533 133 N N 0.906 119.586 118.700 -0.033 0.000 2.503 133 N HA 0.308 5.051 4.740 0.005 0.000 0.267 133 N C 0.491 176.010 175.510 0.016 0.000 1.214 133 N CA -0.243 52.799 53.050 -0.013 0.000 0.959 133 N CB 0.437 38.907 38.487 -0.027 0.000 1.142 133 N HN 0.211 nan 8.380 nan 0.000 0.455 134 Q N 0.424 120.242 119.800 0.031 0.000 2.349 134 Q HA 0.061 4.404 4.340 0.005 0.000 0.287 134 Q C 0.134 176.178 176.000 0.073 0.000 1.044 134 Q CA 0.784 56.620 55.803 0.056 0.000 0.918 134 Q CB 0.466 29.232 28.738 0.047 0.000 1.242 134 Q HN 0.556 nan 8.270 nan 0.000 0.405 135 T N -0.951 113.672 114.554 0.114 0.000 2.900 135 T HA 0.305 4.658 4.350 0.005 0.000 0.303 135 T C 0.827 175.603 174.700 0.125 0.000 1.142 135 T CA -0.116 62.073 62.100 0.149 0.000 1.007 135 T CB 1.066 70.100 68.868 0.278 0.000 1.156 135 T HN 0.648 nan 8.240 nan 0.000 0.490 136 T N 0.071 114.680 114.554 0.092 0.000 3.085 136 T HA 0.285 4.638 4.350 0.005 0.000 0.263 136 T C 1.689 176.410 174.700 0.036 0.000 1.127 136 T CA 1.030 63.164 62.100 0.057 0.000 1.103 136 T CB -0.484 68.399 68.868 0.026 0.000 0.921 136 T HN 1.737 nan 8.240 nan 0.000 0.510 137 G N 1.116 109.942 108.800 0.042 0.000 2.143 137 G HA2 -0.197 3.766 3.960 0.005 0.000 0.249 137 G HA3 -0.197 3.766 3.960 0.005 0.000 0.249 137 G C -0.062 174.663 174.900 -0.292 0.000 0.981 137 G CA 0.176 45.220 45.100 -0.093 0.000 0.665 137 G HN 0.665 nan 8.290 nan 0.000 0.528 138 I N 1.489 121.937 120.570 -0.203 0.000 2.478 138 I HA 0.484 4.657 4.170 0.005 0.000 0.287 138 I C 0.372 176.390 176.117 -0.164 0.000 1.042 138 I CA -0.423 60.734 61.300 -0.238 0.000 1.067 138 I CB 2.270 40.192 38.000 -0.130 0.000 1.233 138 I HN 0.222 nan 8.210 nan 0.000 0.431 139 T N 2.962 117.388 114.554 -0.213 0.000 2.895 139 T HA 0.698 5.051 4.350 0.005 0.000 0.283 139 T C -0.315 174.395 174.700 0.017 0.000 1.014 139 T CA -0.935 61.148 62.100 -0.027 0.000 1.037 139 T CB 1.715 70.631 68.868 0.079 0.000 1.006 139 T HN 0.536 nan 8.240 nan 0.000 0.468 140 R N 1.299 121.863 120.500 0.107 0.000 2.502 140 R HA 0.596 4.939 4.340 0.005 0.000 0.300 140 R C -1.126 175.347 176.300 0.288 0.000 0.984 140 R CA -0.735 55.498 56.100 0.221 0.000 0.882 140 R CB 2.345 32.766 30.300 0.201 0.000 1.180 140 R HN 0.722 nan 8.270 nan 0.000 0.444 141 T N 2.405 117.112 114.554 0.255 0.000 2.881 141 T HA 0.179 4.532 4.350 0.005 0.000 0.291 141 T C -0.764 173.750 174.700 -0.311 0.000 0.990 141 T CA -0.596 61.527 62.100 0.038 0.000 0.976 141 T CB 1.809 70.690 68.868 0.022 0.000 0.970 141 T HN 0.431 nan 8.240 nan 0.000 0.438 142 Q N 1.921 121.388 119.800 -0.555 0.000 2.293 142 Q HA 0.520 4.863 4.340 0.005 0.000 0.251 142 Q C -0.508 175.141 176.000 -0.586 0.000 0.930 142 Q CA -0.115 54.946 55.803 -1.237 0.000 0.893 142 Q CB 0.902 28.938 28.738 -1.169 0.000 1.215 142 Q HN 0.636 nan 8.270 nan 0.000 0.425 143 T N 0.565 114.815 114.554 -0.507 0.000 2.906 143 T HA 0.282 4.635 4.350 0.005 0.000 0.295 143 T C 0.568 175.160 174.700 -0.180 0.000 1.061 143 T CA -0.184 61.795 62.100 -0.202 0.000 1.000 143 T CB 1.325 70.205 68.868 0.020 0.000 1.103 143 T HN 0.709 nan 8.240 nan 0.000 0.486 144 S N 1.636 117.259 115.700 -0.128 0.000 2.527 144 S HA 0.142 4.615 4.470 0.005 0.000 0.222 144 S C 0.768 175.289 174.600 -0.131 0.000 0.985 144 S CA -0.171 57.962 58.200 -0.111 0.000 0.921 144 S CB -0.222 62.922 63.200 -0.093 0.000 0.772 144 S HN 0.517 nan 8.310 nan 0.000 0.529 145 V N 3.676 123.484 119.914 -0.177 0.000 2.655 145 V HA 0.149 4.272 4.120 0.005 0.000 0.300 145 V C 1.820 177.729 176.094 -0.309 0.000 1.044 145 V CA 0.731 62.807 62.300 -0.374 0.000 1.095 145 V CB 0.891 32.286 31.823 -0.713 0.000 0.952 145 V HN 0.690 nan 8.190 nan 0.000 0.485 146 T N 1.032 115.419 114.554 -0.278 0.000 3.037 146 T HA 0.237 4.590 4.350 0.005 0.000 0.252 146 T C 0.060 174.801 174.700 0.069 0.000 1.073 146 T CA 0.209 62.290 62.100 -0.032 0.000 1.091 146 T CB -0.033 68.892 68.868 0.095 0.000 0.935 146 T HN 0.597 nan 8.240 nan 0.000 0.488 147 F N -0.535 119.237 119.950 -0.297 0.000 2.654 147 F HA 0.784 5.313 4.527 0.005 0.000 0.308 147 F C -1.816 173.699 175.800 -0.475 0.000 1.108 147 F CA -2.449 55.426 58.000 -0.208 0.000 0.957 147 F CB 0.843 39.795 39.000 -0.080 0.000 1.309 147 F HN -0.147 nan 8.300 nan 0.000 0.446 148 F N 0.254 120.269 119.950 0.108 0.000 2.594 148 F HA 0.845 5.376 4.527 0.007 0.000 0.335 148 F C 0.442 176.338 175.800 0.161 0.000 1.058 148 F CA -0.369 57.639 58.000 0.014 0.000 0.981 148 F CB 2.451 41.468 39.000 0.028 0.000 1.289 148 F HN 0.842 nan 8.300 nan 0.000 0.490 149 T N -4.256 110.465 114.554 0.278 0.000 2.804 149 T HA 0.274 4.627 4.350 0.005 0.000 0.290 149 T C 0.639 175.300 174.700 -0.065 0.000 1.099 149 T CA -0.075 62.114 62.100 0.149 0.000 1.011 149 T CB 1.044 69.989 68.868 0.129 0.000 1.291 149 T HN 0.684 nan 8.240 nan 0.000 0.523 150 T N -1.077 113.276 114.554 -0.334 0.000 3.139 150 T HA -0.008 4.345 4.350 0.005 0.000 0.267 150 T C 1.607 176.074 174.700 -0.388 0.000 1.164 150 T CA 0.932 62.507 62.100 -0.875 0.000 1.075 150 T CB -0.845 67.623 68.868 -0.667 0.000 0.904 150 T HN 0.479 nan 8.240 nan 0.000 0.540 151 S N 1.537 117.163 115.700 -0.123 0.000 2.607 151 S HA 0.049 4.522 4.470 0.005 0.000 0.224 151 S C 0.367 175.007 174.600 0.066 0.000 0.969 151 S CA 0.260 58.452 58.200 -0.014 0.000 0.927 151 S CB -0.312 62.892 63.200 0.007 0.000 0.772 151 S HN 0.571 nan 8.310 nan 0.000 0.533 152 D N 0.148 120.606 120.400 0.098 0.000 3.091 152 D HA -0.126 4.517 4.640 0.005 0.000 0.216 152 D C 0.585 176.977 176.300 0.153 0.000 1.129 152 D CA 0.731 54.809 54.000 0.131 0.000 0.913 152 D CB -1.439 39.471 40.800 0.182 0.000 1.101 152 D HN 0.402 nan 8.370 nan 0.000 0.426 153 E N 0.190 120.500 120.200 0.184 0.000 2.160 153 E HA -0.090 4.263 4.350 0.005 0.000 0.195 153 E C 2.060 178.771 176.600 0.185 0.000 0.991 153 E CA 0.978 57.530 56.400 0.254 0.000 0.810 153 E CB 0.040 29.901 29.700 0.269 0.000 0.742 153 E HN 0.339 nan 8.360 nan 0.000 0.466 154 V N 0.806 120.655 119.914 -0.109 0.000 2.913 154 V HA -0.185 3.938 4.120 0.005 0.000 0.260 154 V C 1.183 176.807 176.094 -0.783 0.000 1.098 154 V CA 1.507 63.357 62.300 -0.749 0.000 1.121 154 V CB -0.169 31.000 31.823 -1.091 0.000 0.714 154 V HN 0.195 nan 8.190 nan 0.000 0.487 155 K N -0.824 119.087 120.400 -0.815 0.000 2.417 155 K HA 0.204 4.527 4.320 0.005 0.000 0.196 155 K C -0.640 175.458 176.600 -0.835 0.000 1.023 155 K CA 0.057 55.655 56.287 -1.147 0.000 1.122 155 K CB 0.262 31.945 32.500 -1.361 0.000 0.850 155 K HN 0.401 nan 8.250 nan 0.000 0.521 156 F N -0.785 119.083 119.950 -0.136 0.000 2.561 156 F HA 0.287 4.818 4.527 0.008 0.000 0.313 156 F C 0.989 176.783 175.800 -0.010 0.000 1.126 156 F CA -0.964 57.015 58.000 -0.034 0.000 0.918 156 F CB 1.556 40.541 39.000 -0.026 0.000 1.199 156 F HN -0.193 nan 8.300 nan 0.000 0.444 157 A N 1.371 124.293 122.820 0.169 0.000 1.908 157 A HA -0.195 4.128 4.320 0.005 0.000 0.218 157 A C 2.314 179.963 177.584 0.108 0.000 1.181 157 A CA 2.344 54.445 52.037 0.107 0.000 0.627 157 A CB -1.021 18.030 19.000 0.086 0.000 0.818 157 A HN 0.833 nan 8.150 nan 0.000 0.445 158 S N 0.386 116.166 115.700 0.133 0.000 2.402 158 S HA -0.150 4.323 4.470 0.005 0.000 0.233 158 S C 1.556 176.185 174.600 0.048 0.000 1.030 158 S CA 1.794 60.034 58.200 0.068 0.000 1.003 158 S CB -0.736 62.483 63.200 0.032 0.000 0.813 158 S HN 0.957 nan 8.310 nan 0.000 0.477 159 S N -0.495 115.263 115.700 0.098 0.000 2.574 159 S HA 0.616 5.089 4.470 0.005 0.000 0.242 159 S C 1.173 175.846 174.600 0.121 0.000 0.982 159 S CA -0.020 58.225 58.200 0.075 0.000 0.977 159 S CB 0.053 63.308 63.200 0.091 0.000 0.814 159 S HN 1.462 nan 8.310 nan 0.000 0.464 160 G N -0.097 108.771 108.800 0.114 0.000 2.141 160 G HA2 -0.083 3.880 3.960 0.005 0.000 0.242 160 G HA3 -0.083 3.880 3.960 0.005 0.000 0.242 160 G C 0.419 175.461 174.900 0.238 0.000 0.982 160 G CA -0.123 45.053 45.100 0.126 0.000 0.662 160 G HN 1.014 nan 8.290 nan 0.000 0.527 161 G N -0.777 108.121 108.800 0.165 0.000 3.099 161 G HA2 0.697 4.660 3.960 0.005 0.000 0.151 161 G HA3 0.697 4.660 3.960 0.005 0.000 0.151 161 G C -0.518 174.389 174.900 0.011 0.000 1.265 161 G CA 0.514 45.612 45.100 -0.003 0.000 0.981 161 G HN 0.678 nan 8.290 nan 0.000 0.601 162 E N -0.150 120.055 120.200 0.008 0.000 2.290 162 E HA 0.382 4.735 4.350 0.005 0.000 0.274 162 E C -1.571 175.030 176.600 0.001 0.000 0.889 162 E CA -0.657 55.748 56.400 0.007 0.000 0.760 162 E CB 1.544 31.211 29.700 -0.056 0.000 1.206 162 E HN 0.220 nan 8.360 nan 0.000 0.419 163 D N 1.865 122.245 120.400 -0.034 0.000 2.399 163 D HA 0.329 4.972 4.640 0.005 0.000 0.241 163 D C -0.237 176.043 176.300 -0.034 0.000 1.133 163 D CA 0.206 54.191 54.000 -0.025 0.000 0.890 163 D CB 0.951 41.781 40.800 0.049 0.000 1.201 163 D HN 0.541 nan 8.370 nan 0.000 0.432 164 A N 1.937 124.824 122.820 0.112 0.000 2.462 164 A HA 0.184 4.507 4.320 0.005 0.000 0.243 164 A C -0.276 177.471 177.584 0.272 0.000 1.076 164 A CA -0.244 51.910 52.037 0.195 0.000 0.773 164 A CB 0.083 19.283 19.000 0.333 0.000 1.010 164 A HN 0.411 nan 8.150 nan 0.000 0.493 165 W N 0.864 122.131 121.300 -0.055 0.000 2.141 165 W HA 0.437 5.093 4.660 -0.008 0.000 0.354 165 W C -2.236 174.346 176.519 0.106 0.000 1.297 165 W CA -2.215 55.090 57.345 -0.068 0.000 1.380 165 W CB -0.747 28.486 29.460 -0.379 0.000 1.168 165 W HN 0.389 nan 8.180 nan 0.000 0.639 166 P HA 0.002 nan 4.420 nan 0.000 0.258 166 P C 0.308 177.840 177.300 0.385 0.000 1.187 166 P CA 0.790 64.087 63.100 0.328 0.000 0.767 166 P CB 0.298 32.148 31.700 0.252 0.000 0.770 167 A N 4.351 127.357 122.820 0.310 0.000 2.119 167 A HA -0.148 4.175 4.320 0.005 0.000 0.217 167 A C 1.576 179.362 177.584 0.337 0.000 1.153 167 A CA 1.371 53.640 52.037 0.386 0.000 0.692 167 A CB -0.663 18.548 19.000 0.352 0.000 0.799 167 A HN 0.549 nan 8.150 nan 0.000 0.458 168 D N -1.049 119.409 120.400 0.097 0.000 2.355 168 D HA -0.031 4.612 4.640 0.005 0.000 0.218 168 D C 1.468 177.374 176.300 -0.656 0.000 1.004 168 D CA 0.545 54.429 54.000 -0.192 0.000 0.880 168 D CB -0.176 40.543 40.800 -0.135 0.000 0.911 168 D HN 0.479 nan 8.370 nan 0.000 0.528 169 R N -1.821 118.444 120.500 -0.391 0.000 2.513 169 R HA 0.235 4.578 4.340 0.005 0.000 0.245 169 R C -0.444 175.545 176.300 -0.519 0.000 0.908 169 R CA -0.014 55.717 56.100 -0.615 0.000 1.023 169 R CB 0.746 30.720 30.300 -0.544 0.000 1.338 169 R HN 0.072 nan 8.270 nan 0.000 0.575 170 Y N -0.118 120.368 120.300 0.310 0.000 2.524 170 Y HA 0.347 4.895 4.550 -0.004 0.000 0.347 170 Y C -0.886 175.195 175.900 0.301 0.000 1.005 170 Y CA -1.554 56.731 58.100 0.308 0.000 1.025 170 Y CB 1.589 40.164 38.460 0.191 0.000 1.275 170 Y HN -0.212 nan 8.280 nan 0.000 0.460 171 L N 4.332 125.605 121.223 0.084 0.000 2.283 171 L HA 0.395 4.738 4.340 0.005 0.000 0.287 171 L C -0.599 176.014 176.870 -0.429 0.000 1.073 171 L CA -0.283 54.295 54.840 -0.437 0.000 0.822 171 L CB -0.081 41.426 42.059 -0.920 0.000 1.186 171 L HN 0.540 nan 8.230 nan 0.000 0.436 172 N N 6.885 125.336 118.700 -0.416 0.000 2.458 172 N HA 0.334 5.077 4.740 0.005 0.000 0.270 172 N C -0.840 174.223 175.510 -0.745 0.000 1.102 172 N CA -0.024 52.593 53.050 -0.720 0.000 0.967 172 N CB 1.426 39.397 38.487 -0.860 0.000 1.078 172 N HN 0.575 nan 8.380 nan 0.000 0.471 173 I N 2.064 122.147 120.570 -0.811 0.000 2.418 173 I HA 0.329 4.502 4.170 0.005 0.000 0.287 173 I C -0.256 175.535 176.117 -0.544 0.000 1.008 173 I CA -0.752 60.240 61.300 -0.512 0.000 1.104 173 I CB 1.602 39.370 38.000 -0.387 0.000 1.264 173 I HN 0.283 nan 8.210 nan 0.000 0.438 174 W N 5.578 126.695 121.300 -0.305 0.000 2.438 174 W HA 0.585 5.253 4.660 0.014 0.000 0.324 174 W C -0.699 175.589 176.519 -0.385 0.000 1.119 174 W CA -0.663 56.507 57.345 -0.293 0.000 1.221 174 W CB 2.128 31.419 29.460 -0.281 0.000 1.253 174 W HN 0.091 nan 8.180 nan 0.000 0.555 175 V N 3.348 123.153 119.914 -0.181 0.000 2.531 175 V HA 0.384 4.507 4.120 0.005 0.000 0.301 175 V C 0.132 176.163 176.094 -0.104 0.000 1.034 175 V CA -0.569 61.553 62.300 -0.297 0.000 0.865 175 V CB 1.286 32.740 31.823 -0.615 0.000 0.995 175 V HN 0.738 nan 8.190 nan 0.000 0.424 176 C N 2.040 121.327 119.300 -0.021 0.000 3.213 176 C HA 0.657 5.120 4.460 0.005 0.000 0.319 176 C C 1.286 176.418 174.990 0.237 0.000 1.386 176 C CA -0.523 58.567 59.018 0.120 0.000 1.494 176 C CB 1.515 29.308 27.740 0.089 0.000 1.905 176 C HN 0.906 nan 8.230 nan 0.000 0.456 177 H N -0.335 118.864 119.070 0.215 0.000 2.384 177 H HA 0.395 4.954 4.556 0.005 0.000 0.300 177 H C 0.197 175.632 175.328 0.178 0.000 1.057 177 H CA 1.590 57.745 56.048 0.178 0.000 1.370 177 H CB 0.195 30.065 29.762 0.181 0.000 1.417 177 H HN 0.535 nan 8.280 nan 0.000 0.527 178 V N 1.814 121.842 119.914 0.190 0.000 2.577 178 V HA 0.303 4.426 4.120 0.005 0.000 0.303 178 V C -0.767 175.475 176.094 0.247 0.000 1.042 178 V CA -0.764 61.595 62.300 0.098 0.000 0.872 178 V CB 2.195 34.084 31.823 0.110 0.000 0.998 178 V HN 0.139 nan 8.190 nan 0.000 0.423 179 L N 4.922 126.247 121.223 0.170 0.000 2.385 179 L HA 0.664 5.007 4.340 0.005 0.000 0.273 179 L C -0.480 176.472 176.870 0.137 0.000 0.990 179 L CA -0.575 54.398 54.840 0.221 0.000 0.821 179 L CB 2.216 44.402 42.059 0.211 0.000 1.279 179 L HN 0.592 nan 8.230 nan 0.000 0.412 180 K N 1.431 121.924 120.400 0.155 0.000 2.385 180 K HA 0.486 4.809 4.320 0.005 0.000 0.248 180 K C -0.468 176.157 176.600 0.040 0.000 0.955 180 K CA -0.679 55.643 56.287 0.058 0.000 0.816 180 K CB 2.467 34.965 32.500 -0.003 0.000 1.250 180 K HN 0.651 nan 8.250 nan 0.000 0.434 181 S N 0.340 116.046 115.700 0.010 0.000 2.634 181 S HA 0.064 4.537 4.470 0.005 0.000 0.261 181 S C 1.050 175.651 174.600 0.002 0.000 1.271 181 S CA -0.225 57.972 58.200 -0.005 0.000 0.985 181 S CB 0.901 64.115 63.200 0.023 0.000 0.968 181 S HN 0.605 nan 8.310 nan 0.000 0.568 182 E N 0.521 120.719 120.200 -0.003 0.000 2.130 182 E HA -0.147 4.206 4.350 0.005 0.000 0.196 182 E C 1.492 178.102 176.600 0.018 0.000 0.998 182 E CA 1.790 58.197 56.400 0.011 0.000 0.806 182 E CB -0.619 29.089 29.700 0.012 0.000 0.738 182 E HN 0.763 nan 8.360 nan 0.000 0.459 183 I N -4.415 116.165 120.570 0.016 0.000 3.812 183 I HA 0.333 4.506 4.170 0.005 0.000 0.320 183 I C 1.158 177.269 176.117 -0.009 0.000 1.276 183 I CA 0.639 61.946 61.300 0.011 0.000 1.164 183 I CB -0.003 38.010 38.000 0.022 0.000 1.009 183 I HN 0.120 nan 8.210 nan 0.000 0.431 184 G N 1.276 110.065 108.800 -0.018 0.000 2.157 184 G HA2 -0.266 3.697 3.960 0.005 0.000 0.248 184 G HA3 -0.266 3.697 3.960 0.005 0.000 0.248 184 G C -0.029 174.829 174.900 -0.070 0.000 0.979 184 G CA 0.139 45.203 45.100 -0.060 0.000 0.650 184 G HN 0.668 nan 8.290 nan 0.000 0.529 185 Q N 0.678 120.454 119.800 -0.040 0.000 2.332 185 Q HA 0.482 4.825 4.340 0.005 0.000 0.263 185 Q C -0.323 175.648 176.000 -0.050 0.000 0.979 185 Q CA -0.313 55.463 55.803 -0.045 0.000 0.885 185 Q CB 0.845 29.568 28.738 -0.025 0.000 1.218 185 Q HN 0.338 nan 8.270 nan 0.000 0.405 186 D N 1.999 122.358 120.400 -0.068 0.000 2.425 186 D HA 0.229 4.872 4.640 0.005 0.000 0.247 186 D C -0.456 175.810 176.300 -0.058 0.000 1.147 186 D CA 0.220 54.182 54.000 -0.062 0.000 0.879 186 D CB 0.460 41.215 40.800 -0.075 0.000 1.179 186 D HN 0.479 nan 8.370 nan 0.000 0.456 187 I N -0.906 119.646 120.570 -0.031 0.000 3.145 187 I HA 0.353 4.526 4.170 0.005 0.000 0.313 187 I C 0.034 176.121 176.117 -0.049 0.000 1.122 187 I CA -0.991 60.285 61.300 -0.041 0.000 0.987 187 I CB 1.785 39.805 38.000 0.034 0.000 1.236 187 I HN 0.239 nan 8.210 nan 0.000 0.453 188 L N 1.798 122.954 121.223 -0.111 0.000 2.416 188 L HA 0.538 4.881 4.340 0.005 0.000 0.216 188 L C 0.980 177.853 176.870 0.005 0.000 1.098 188 L CA 0.617 55.379 54.840 -0.131 0.000 0.840 188 L CB -0.050 41.804 42.059 -0.343 0.000 0.981 188 L HN 0.947 nan 8.230 nan 0.000 0.462 189 G N -1.094 107.761 108.800 0.092 0.000 2.356 189 G HA2 0.430 4.393 3.960 0.005 0.000 0.294 189 G HA3 0.430 4.393 3.960 0.005 0.000 0.294 189 G C -2.207 172.881 174.900 0.313 0.000 1.423 189 G CA -0.360 44.834 45.100 0.158 0.000 0.806 189 G HN -0.023 nan 8.290 nan 0.000 0.527 190 Y N -2.073 118.307 120.300 0.133 0.000 2.656 190 Y HA 0.880 5.434 4.550 0.008 0.000 0.334 190 Y C -0.397 175.583 175.900 0.133 0.000 1.179 190 Y CA -1.053 57.143 58.100 0.160 0.000 1.050 190 Y CB 1.125 39.665 38.460 0.132 0.000 1.308 190 Y HN 1.454 nan 8.280 nan 0.000 0.456 191 A N 1.713 124.629 122.820 0.160 0.000 2.430 191 A HA 0.695 5.018 4.320 0.005 0.000 0.300 191 A C -1.589 176.051 177.584 0.093 0.000 1.124 191 A CA -0.982 51.065 52.037 0.016 0.000 0.766 191 A CB 2.103 21.084 19.000 -0.031 0.000 1.328 191 A HN 0.848 nan 8.150 nan 0.000 0.424 192 Q N 0.737 120.609 119.800 0.120 0.000 2.322 192 Q HA 0.583 4.926 4.340 0.005 0.000 0.265 192 Q C -1.531 174.526 176.000 0.095 0.000 0.985 192 Q CA -0.453 55.462 55.803 0.186 0.000 0.849 192 Q CB 0.757 29.641 28.738 0.243 0.000 1.274 192 Q HN 0.585 nan 8.270 nan 0.000 0.449 193 F N 4.012 123.996 119.950 0.057 0.000 2.440 193 F HA 0.274 4.805 4.527 0.007 0.000 0.323 193 F C -1.526 174.242 175.800 -0.054 0.000 1.192 193 F CA -1.423 56.555 58.000 -0.036 0.000 1.252 193 F CB 0.062 39.020 39.000 -0.071 0.000 1.214 193 F HN 0.535 nan 8.300 nan 0.000 0.578 194 P HA 0.127 nan 4.420 nan 0.000 0.269 194 P C 0.556 177.887 177.300 0.052 0.000 1.217 194 P CA 0.831 63.901 63.100 -0.050 0.000 0.783 194 P CB 0.445 32.093 31.700 -0.086 0.000 0.898 195 G N -0.319 108.502 108.800 0.035 0.000 2.195 195 G HA2 -0.149 3.814 3.960 0.005 0.000 0.246 195 G HA3 -0.149 3.814 3.960 0.005 0.000 0.246 195 G C 0.590 175.537 174.900 0.078 0.000 0.984 195 G CA -0.012 45.120 45.100 0.053 0.000 0.633 195 G HN 0.904 nan 8.290 nan 0.000 0.525 196 G N 0.318 109.181 108.800 0.105 0.000 2.588 196 G HA2 0.663 4.626 3.960 0.005 0.000 0.281 196 G HA3 0.663 4.626 3.960 0.005 0.000 0.281 196 G C -1.826 173.150 174.900 0.126 0.000 1.236 196 G CA -0.442 44.734 45.100 0.126 0.000 0.969 196 G HN 0.277 nan 8.290 nan 0.000 0.504 197 P HA 0.230 nan 4.420 nan 0.000 0.271 197 P C 0.630 178.027 177.300 0.161 0.000 1.216 197 P CA 0.129 63.312 63.100 0.138 0.000 0.776 197 P CB 1.418 33.206 31.700 0.148 0.000 0.881 198 A N 3.096 126.010 122.820 0.156 0.000 1.940 198 A HA -0.223 4.100 4.320 0.005 0.000 0.219 198 A C 1.945 179.643 177.584 0.190 0.000 1.176 198 A CA 1.665 53.812 52.037 0.182 0.000 0.631 198 A CB -1.099 17.996 19.000 0.159 0.000 0.814 198 A HN 0.540 nan 8.150 nan 0.000 0.446 199 E N -0.442 119.856 120.200 0.164 0.000 2.171 199 E HA -0.141 4.212 4.350 0.005 0.000 0.197 199 E C 1.679 178.276 176.600 -0.004 0.000 0.997 199 E CA 1.849 58.318 56.400 0.114 0.000 0.810 199 E CB -0.239 29.595 29.700 0.223 0.000 0.738 199 E HN 0.813 nan 8.360 nan 0.000 0.467 200 T N -2.865 111.740 114.554 0.085 0.000 3.145 200 T HA 0.157 4.510 4.350 0.005 0.000 0.281 200 T C -0.043 174.762 174.700 0.175 0.000 1.003 200 T CA -0.390 61.719 62.100 0.014 0.000 0.901 200 T CB -0.056 68.853 68.868 0.069 0.000 1.112 200 T HN -0.073 nan 8.240 nan 0.000 0.535 201 D N 0.711 121.286 120.400 0.292 0.000 2.424 201 D HA 0.507 5.150 4.640 0.005 0.000 0.244 201 D C 0.922 177.522 176.300 0.500 0.000 1.134 201 D CA 1.626 55.860 54.000 0.391 0.000 0.881 201 D CB 0.076 41.115 40.800 0.399 0.000 1.191 201 D HN 0.561 nan 8.370 nan 0.000 0.445 202 G N 0.766 109.861 108.800 0.492 0.000 2.270 202 G HA2 0.247 4.210 3.960 0.005 0.000 0.268 202 G HA3 0.247 4.210 3.960 0.005 0.000 0.268 202 G C -1.015 173.936 174.900 0.084 0.000 1.312 202 G CA -0.375 44.823 45.100 0.164 0.000 1.050 202 G HN 1.233 nan 8.290 nan 0.000 0.474 203 V N -3.089 116.811 119.914 -0.023 0.000 3.007 203 V HA 0.923 5.046 4.120 0.005 0.000 0.311 203 V C -0.358 175.696 176.094 -0.066 0.000 1.120 203 V CA -0.984 61.246 62.300 -0.116 0.000 0.980 203 V CB 1.598 33.325 31.823 -0.159 0.000 1.033 203 V HN 1.468 nan 8.190 nan 0.000 0.429 204 V N 4.273 124.024 119.914 -0.272 0.000 2.656 204 V HA 0.684 4.808 4.120 0.005 0.000 0.307 204 V C -0.668 175.365 176.094 -0.101 0.000 1.051 204 V CA -0.387 61.791 62.300 -0.204 0.000 0.893 204 V CB 1.695 33.258 31.823 -0.435 0.000 0.999 204 V HN 0.799 nan 8.190 nan 0.000 0.426 205 I N 4.350 124.891 120.570 -0.049 0.000 2.619 205 I HA 0.403 4.576 4.170 0.005 0.000 0.292 205 I C -0.036 176.089 176.117 0.013 0.000 1.100 205 I CA -0.752 60.568 61.300 0.033 0.000 1.043 205 I CB 2.152 40.258 38.000 0.176 0.000 1.239 205 I HN 0.525 nan 8.210 nan 0.000 0.420 206 V N 2.161 122.113 119.914 0.064 0.000 2.811 206 V HA 0.167 4.290 4.120 0.005 0.000 0.302 206 V C 1.357 177.518 176.094 0.112 0.000 1.063 206 V CA -0.109 62.235 62.300 0.074 0.000 1.088 206 V CB 0.712 32.566 31.823 0.051 0.000 0.982 206 V HN 0.930 nan 8.190 nan 0.000 0.485 207 D N 3.441 123.921 120.400 0.133 0.000 2.178 207 D HA -0.158 4.485 4.640 0.005 0.000 0.202 207 D C 1.635 178.065 176.300 0.217 0.000 0.974 207 D CA 1.566 55.667 54.000 0.167 0.000 0.841 207 D CB 0.151 41.051 40.800 0.167 0.000 0.953 207 D HN 0.801 nan 8.370 nan 0.000 0.478 208 A N 0.431 123.365 122.820 0.190 0.000 2.239 208 A HA 0.365 4.688 4.320 0.005 0.000 0.209 208 A C 1.949 179.643 177.584 0.183 0.000 1.171 208 A CA 0.891 53.033 52.037 0.174 0.000 0.768 208 A CB -0.160 18.929 19.000 0.149 0.000 0.790 208 A HN 0.382 nan 8.150 nan 0.000 0.478 209 A N -1.673 121.261 122.820 0.191 0.000 2.606 209 A HA 0.576 4.899 4.320 0.005 0.000 0.290 209 A C -0.300 177.409 177.584 0.209 0.000 1.174 209 A CA -0.299 51.853 52.037 0.193 0.000 0.958 209 A CB -0.060 18.998 19.000 0.098 0.000 1.194 209 A HN 0.341 nan 8.150 nan 0.000 0.526 210 F N 0.539 120.512 119.950 0.038 0.000 2.477 210 F HA 0.549 5.076 4.527 0.001 0.000 0.335 210 F C 0.725 176.524 175.800 -0.002 0.000 1.130 210 F CA 0.452 58.453 58.000 0.001 0.000 0.948 210 F CB 1.156 40.150 39.000 -0.010 0.000 1.154 210 F HN 0.629 nan 8.300 nan 0.000 0.439 211 G N 3.794 112.294 108.800 -0.500 0.000 2.698 211 G HA2 -0.143 3.820 3.960 0.005 0.000 0.233 211 G HA3 -0.143 3.820 3.960 0.005 0.000 0.233 211 G C 0.250 175.075 174.900 -0.125 0.000 1.352 211 G CA -0.004 44.889 45.100 -0.345 0.000 0.879 211 G HN 1.446 nan 8.290 nan 0.000 0.567 212 T N -3.952 110.553 114.554 -0.083 0.000 3.209 212 T HA 0.617 4.970 4.350 0.005 0.000 0.295 212 T C 0.501 175.191 174.700 -0.017 0.000 0.977 212 T CA 1.331 63.406 62.100 -0.041 0.000 0.922 212 T CB 0.612 69.451 68.868 -0.048 0.000 1.152 212 T HN 1.672 nan 8.240 nan 0.000 0.527 213 T N -1.020 113.530 114.554 -0.007 0.000 2.647 213 T HA 0.626 4.979 4.350 0.005 0.000 0.295 213 T C 0.837 175.551 174.700 0.023 0.000 1.126 213 T CA 0.885 62.988 62.100 0.005 0.000 1.040 213 T CB 1.080 69.945 68.868 -0.004 0.000 1.472 213 T HN 0.984 nan 8.240 nan 0.000 0.500 214 G N 1.102 109.914 108.800 0.020 0.000 2.596 214 G HA2 -0.341 3.622 3.960 0.005 0.000 0.304 214 G HA3 -0.341 3.622 3.960 0.005 0.000 0.304 214 G C 1.127 176.053 174.900 0.043 0.000 1.189 214 G CA 1.771 46.887 45.100 0.027 0.000 0.986 214 G HN 1.847 nan 8.290 nan 0.000 0.548 215 T N -0.286 114.308 114.554 0.067 0.000 3.129 215 T HA 0.616 4.969 4.350 0.005 0.000 0.251 215 T C 1.200 175.963 174.700 0.105 0.000 1.117 215 T CA 1.391 63.543 62.100 0.087 0.000 1.034 215 T CB -0.028 68.906 68.868 0.111 0.000 0.968 215 T HN 1.982 nan 8.240 nan 0.000 0.526 216 A N 1.622 124.500 122.820 0.096 0.000 2.520 216 A HA 0.592 4.915 4.320 0.005 0.000 0.245 216 A C -0.060 177.573 177.584 0.082 0.000 1.072 216 A CA -0.220 51.879 52.037 0.102 0.000 0.761 216 A CB -0.103 18.941 19.000 0.074 0.000 1.004 216 A HN 0.626 nan 8.150 nan 0.000 0.499 217 L N 4.521 125.805 121.223 0.102 0.000 2.365 217 L HA 0.442 4.785 4.340 0.005 0.000 0.273 217 L C -2.163 174.731 176.870 0.040 0.000 1.000 217 L CA -2.309 52.574 54.840 0.071 0.000 0.819 217 L CB 2.603 44.714 42.059 0.085 0.000 1.284 217 L HN 0.501 nan 8.230 nan 0.000 0.418 218 P HA 0.124 nan 4.420 nan 0.000 0.272 218 P C -2.324 174.850 177.300 -0.210 0.000 1.223 218 P CA -1.150 61.881 63.100 -0.115 0.000 0.784 218 P CB 0.024 31.668 31.700 -0.093 0.000 0.923 219 P HA 0.193 nan 4.420 nan 0.000 0.256 219 P C -0.395 176.507 177.300 -0.663 0.000 1.384 219 P CA 0.283 63.029 63.100 -0.590 0.000 0.879 219 P CB -0.191 31.085 31.700 -0.706 0.000 1.403 220 F N 1.398 121.357 119.950 0.015 0.000 2.963 220 F HA 0.198 4.727 4.527 0.004 0.000 0.321 220 F C 0.769 176.578 175.800 0.014 0.000 1.234 220 F CA -0.902 57.108 58.000 0.017 0.000 1.296 220 F CB -0.022 38.989 39.000 0.018 0.000 0.981 220 F HN -0.094 nan 8.300 nan 0.000 0.507 221 D N -1.072 119.375 120.400 0.080 0.000 2.538 221 D HA 0.072 4.715 4.640 0.005 0.000 0.231 221 D C 0.651 176.960 176.300 0.016 0.000 1.229 221 D CA -0.059 53.970 54.000 0.048 0.000 0.828 221 D CB -0.059 40.754 40.800 0.022 0.000 1.035 221 D HN 0.257 nan 8.370 nan 0.000 0.495 222 K N 0.112 120.527 120.400 0.025 0.000 2.478 222 K HA 0.349 4.673 4.320 0.005 0.000 0.205 222 K C 0.816 177.403 176.600 -0.021 0.000 1.033 222 K CA 0.100 56.388 56.287 0.003 0.000 1.091 222 K CB 1.067 33.578 32.500 0.019 0.000 0.844 222 K HN 0.164 nan 8.250 nan 0.000 0.507 223 G N 1.969 110.744 108.800 -0.041 0.000 2.153 223 G HA2 -0.303 3.660 3.960 0.005 0.000 0.252 223 G HA3 -0.303 3.660 3.960 0.005 0.000 0.252 223 G C 0.814 175.665 174.900 -0.081 0.000 0.994 223 G CA 0.330 45.356 45.100 -0.124 0.000 0.698 223 G HN 0.208 nan 8.290 nan 0.000 0.521 224 R N -0.134 120.372 120.500 0.011 0.000 2.200 224 R HA 0.207 4.550 4.340 0.005 0.000 0.208 224 R C 2.709 179.054 176.300 0.075 0.000 1.033 224 R CA 1.474 57.594 56.100 0.034 0.000 1.000 224 R CB -0.726 29.657 30.300 0.137 0.000 0.906 224 R HN 0.416 nan 8.270 nan 0.000 0.462 225 T N 0.325 114.927 114.554 0.079 0.000 2.684 225 T HA -0.188 4.165 4.350 0.005 0.000 0.267 225 T C 1.855 176.615 174.700 0.100 0.000 1.036 225 T CA 1.668 63.813 62.100 0.074 0.000 1.148 225 T CB -0.338 68.553 68.868 0.038 0.000 0.863 225 T HN 0.349 nan 8.240 nan 0.000 0.436 226 A N 1.139 123.981 122.820 0.038 0.000 1.930 226 A HA -0.108 4.215 4.320 0.005 0.000 0.217 226 A C 2.568 180.155 177.584 0.005 0.000 1.175 226 A CA 2.015 54.050 52.037 -0.004 0.000 0.627 226 A CB -1.226 17.706 19.000 -0.112 0.000 0.815 226 A HN 0.471 nan 8.150 nan 0.000 0.443 227 T N -1.278 113.272 114.554 -0.006 0.000 2.684 227 T HA -0.188 4.165 4.350 0.005 0.000 0.267 227 T C 1.849 176.621 174.700 0.120 0.000 1.036 227 T CA 1.947 64.067 62.100 0.033 0.000 1.148 227 T CB -0.445 68.162 68.868 -0.434 0.000 0.863 227 T HN 0.827 nan 8.240 nan 0.000 0.436 228 H N 1.082 120.146 119.070 -0.009 0.000 2.293 228 H HA -0.053 4.505 4.556 0.004 0.000 0.300 228 H C 2.317 177.596 175.328 -0.082 0.000 1.082 228 H CA 1.638 57.699 56.048 0.020 0.000 1.308 228 H CB 0.069 29.895 29.762 0.106 0.000 1.375 228 H HN 0.124 nan 8.280 nan 0.000 0.495 229 E N 0.445 120.756 120.200 0.186 0.000 2.110 229 E HA -0.125 4.228 4.350 0.005 0.000 0.193 229 E C 2.490 179.108 176.600 0.031 0.000 0.988 229 E CA 1.089 57.565 56.400 0.127 0.000 0.804 229 E CB -0.169 29.627 29.700 0.159 0.000 0.745 229 E HN 0.630 nan 8.360 nan 0.000 0.458 230 I N 0.668 121.272 120.570 0.056 0.000 2.493 230 I HA -0.135 4.038 4.170 0.005 0.000 0.254 230 I C 2.379 178.628 176.117 0.220 0.000 1.160 230 I CA 0.928 62.286 61.300 0.097 0.000 1.445 230 I CB -0.420 37.522 38.000 -0.096 0.000 1.086 230 I HN 0.092 nan 8.210 nan 0.000 0.433 231 G N 0.410 109.329 108.800 0.198 0.000 2.469 231 G HA2 -0.273 3.690 3.960 0.005 0.000 0.219 231 G HA3 -0.273 3.690 3.960 0.005 0.000 0.219 231 G C 1.499 176.348 174.900 -0.085 0.000 1.150 231 G CA 0.842 46.001 45.100 0.098 0.000 0.763 231 G HN 0.349 nan 8.290 nan 0.000 0.561 232 H N -1.301 117.632 119.070 -0.229 0.000 2.353 232 H HA -0.078 4.481 4.556 0.005 0.000 0.300 232 H C 2.137 177.111 175.328 -0.590 0.000 1.090 232 H CA 1.076 56.709 56.048 -0.692 0.000 1.327 232 H CB -0.591 28.566 29.762 -1.009 0.000 1.383 232 H HN 0.585 nan 8.280 nan 0.000 0.508 233 W N 1.513 122.629 121.300 -0.306 0.000 2.350 233 W HA -0.112 4.552 4.660 0.007 0.000 0.289 233 W C 1.337 177.777 176.519 -0.131 0.000 1.215 233 W CA 1.042 58.261 57.345 -0.210 0.000 1.236 233 W CB -0.339 29.032 29.460 -0.149 0.000 1.130 233 W HN 0.051 nan 8.180 nan 0.000 0.541 234 L N 1.115 122.334 121.223 -0.006 0.000 2.653 234 L HA 0.123 4.466 4.340 0.005 0.000 0.232 234 L C 1.109 177.940 176.870 -0.066 0.000 1.169 234 L CA 0.422 55.196 54.840 -0.111 0.000 0.951 234 L CB -1.003 41.059 42.059 0.005 0.000 1.181 234 L HN 0.187 nan 8.230 nan 0.000 0.460 235 N N 0.079 118.768 118.700 -0.018 0.000 2.952 235 N HA -0.149 4.594 4.740 0.005 0.000 0.245 235 N C -0.216 175.407 175.510 0.188 0.000 1.029 235 N CA -0.104 53.038 53.050 0.153 0.000 0.870 235 N CB -0.605 37.958 38.487 0.127 0.000 1.121 235 N HN 0.226 nan 8.380 nan 0.000 0.559 236 L N 1.398 122.675 121.223 0.090 0.000 2.334 236 L HA 0.437 4.780 4.340 0.005 0.000 0.277 236 L C -0.034 176.903 176.870 0.113 0.000 1.075 236 L CA -0.464 54.455 54.840 0.130 0.000 0.804 236 L CB 0.598 42.695 42.059 0.063 0.000 1.174 236 L HN 0.007 nan 8.230 nan 0.000 0.438 237 Y N -0.009 120.396 120.300 0.175 0.000 2.457 237 Y HA 0.287 4.841 4.550 0.006 0.000 0.333 237 Y C 0.430 176.299 175.900 -0.052 0.000 1.119 237 Y CA -0.542 57.601 58.100 0.072 0.000 1.143 237 Y CB 0.902 39.305 38.460 -0.095 0.000 1.230 237 Y HN 0.441 nan 8.280 nan 0.000 0.469 238 H N 2.484 121.518 119.070 -0.059 0.000 3.173 238 H HA -0.128 4.431 4.556 0.005 0.000 0.311 238 H C 1.263 176.258 175.328 -0.556 0.000 0.972 238 H CA 0.378 56.055 56.048 -0.619 0.000 1.384 238 H CB 0.716 29.509 29.762 -1.616 0.000 1.349 238 H HN 0.729 nan 8.280 nan 0.000 0.582 239 I N 3.636 124.117 120.570 -0.149 0.000 2.454 239 I HA -0.246 3.927 4.170 0.005 0.000 0.254 239 I C 1.500 177.635 176.117 0.030 0.000 1.156 239 I CA 1.091 62.390 61.300 -0.001 0.000 1.433 239 I CB -0.040 38.012 38.000 0.087 0.000 1.082 239 I HN 0.762 nan 8.210 nan 0.000 0.432 240 W N 0.571 121.891 121.300 0.032 0.000 3.047 240 W HA 0.390 5.053 4.660 0.005 0.000 0.250 240 W C 1.319 177.857 176.519 0.032 0.000 1.314 240 W CA 0.423 57.774 57.345 0.010 0.000 1.540 240 W CB -0.868 28.567 29.460 -0.042 0.000 1.127 240 W HN 0.164 nan 8.180 nan 0.000 0.679 241 G N 0.762 109.331 108.800 -0.384 0.000 2.175 241 G HA2 -0.340 3.623 3.960 0.005 0.000 0.244 241 G HA3 -0.340 3.623 3.960 0.005 0.000 0.244 241 G C 0.233 175.020 174.900 -0.189 0.000 0.982 241 G CA -0.015 44.960 45.100 -0.209 0.000 0.641 241 G HN 0.303 nan 8.290 nan 0.000 0.527 242 D N 0.388 120.611 120.400 -0.294 0.000 2.723 242 D HA -0.128 4.515 4.640 0.005 0.000 0.236 242 D C 0.505 176.875 176.300 0.115 0.000 1.138 242 D CA 1.789 55.828 54.000 0.065 0.000 0.676 242 D CB -0.949 39.856 40.800 0.009 0.000 1.069 242 D HN 0.791 nan 8.370 nan 0.000 0.430 243 E N -0.115 120.175 120.200 0.150 0.000 2.437 243 E HA 0.206 4.559 4.350 0.005 0.000 0.263 243 E C 0.977 177.562 176.600 -0.025 0.000 1.030 243 E CA 0.067 56.482 56.400 0.025 0.000 0.934 243 E CB 0.662 30.379 29.700 0.029 0.000 0.943 243 E HN 0.283 nan 8.360 nan 0.000 0.444 244 L N 3.067 124.162 121.223 -0.213 0.000 2.453 244 L HA 0.158 4.501 4.340 0.005 0.000 0.261 244 L C 1.973 178.597 176.870 -0.410 0.000 1.179 244 L CA -0.527 54.106 54.840 -0.345 0.000 0.813 244 L CB 0.450 42.115 42.059 -0.656 0.000 1.110 244 L HN 0.553 nan 8.230 nan 0.000 0.466 245 R N 1.789 122.165 120.500 -0.207 0.000 2.133 245 R HA -0.219 4.124 4.340 0.005 0.000 0.247 245 R C 1.611 177.891 176.300 -0.033 0.000 1.151 245 R CA 1.958 58.033 56.100 -0.041 0.000 0.971 245 R CB -0.404 29.950 30.300 0.090 0.000 0.866 245 R HN 0.679 nan 8.270 nan 0.000 0.447 246 F N -0.531 119.452 119.950 0.054 0.000 2.727 246 F HA 0.411 4.941 4.527 0.005 0.000 0.302 246 F C -0.001 175.825 175.800 0.044 0.000 1.097 246 F CA -0.862 57.164 58.000 0.043 0.000 1.330 246 F CB -0.157 38.864 39.000 0.036 0.000 1.084 246 F HN -0.241 nan 8.300 nan 0.000 0.578 247 E N 1.228 121.263 120.200 -0.275 0.000 2.248 247 E HA 0.046 4.399 4.350 0.005 0.000 0.272 247 E C -0.592 175.998 176.600 -0.017 0.000 1.008 247 E CA -0.916 55.414 56.400 -0.117 0.000 0.856 247 E CB 0.748 30.314 29.700 -0.224 0.000 1.120 247 E HN 0.037 nan 8.360 nan 0.000 0.397 248 D N 2.921 123.335 120.400 0.025 0.000 2.487 248 D HA -0.039 4.604 4.640 0.005 0.000 0.243 248 D C -1.505 174.814 176.300 0.032 0.000 1.154 248 D CA -1.278 52.743 54.000 0.035 0.000 0.876 248 D CB 0.903 41.727 40.800 0.039 0.000 1.161 248 D HN 0.141 nan 8.370 nan 0.000 0.478 249 P HA -0.035 nan 4.420 nan 0.000 0.234 249 P C 0.778 178.125 177.300 0.079 0.000 1.167 249 P CA 0.352 63.490 63.100 0.064 0.000 0.763 249 P CB 0.110 31.847 31.700 0.063 0.000 0.835 250 c N -0.553 118.083 118.600 0.060 0.000 2.855 250 c HA 0.157 4.730 4.570 0.005 0.000 0.279 250 c C 2.542 176.660 174.090 0.047 0.000 1.270 250 c CA 0.600 56.965 56.329 0.061 0.000 1.702 250 c CB -1.418 41.123 42.510 0.053 0.000 1.949 250 c HN 0.340 nan 8.230 nan 0.000 0.618 251 S N 0.101 115.823 115.700 0.038 0.000 2.486 251 S HA 0.162 4.636 4.470 0.005 0.000 0.220 251 S C 0.730 175.335 174.600 0.007 0.000 1.011 251 S CA 0.159 58.372 58.200 0.022 0.000 0.921 251 S CB 0.173 63.384 63.200 0.018 0.000 0.785 251 S HN 0.602 nan 8.310 nan 0.000 0.517 252 R N 0.928 121.432 120.500 0.007 0.000 2.643 252 R HA 0.662 5.005 4.340 0.005 0.000 0.272 252 R C -0.747 175.536 176.300 -0.029 0.000 0.995 252 R CA -0.304 55.782 56.100 -0.024 0.000 1.032 252 R CB 1.571 31.848 30.300 -0.038 0.000 1.126 252 R HN 0.252 nan 8.270 nan 0.000 0.505 253 S N 0.029 115.689 115.700 -0.066 0.000 2.513 253 S HA 0.110 4.583 4.470 0.005 0.000 0.299 253 S C -0.029 174.508 174.600 -0.105 0.000 1.087 253 S CA -0.849 57.313 58.200 -0.064 0.000 1.012 253 S CB 1.217 64.380 63.200 -0.062 0.000 1.044 253 S HN 0.700 nan 8.310 nan 0.000 0.485 254 D N 2.176 122.533 120.400 -0.071 0.000 2.328 254 D HA 0.057 4.700 4.640 0.005 0.000 0.226 254 D C 0.157 176.430 176.300 -0.044 0.000 1.066 254 D CA 0.089 54.057 54.000 -0.052 0.000 0.861 254 D CB -0.456 40.343 40.800 -0.002 0.000 0.912 254 D HN 0.826 nan 8.370 nan 0.000 0.521 255 E N -1.369 118.790 120.200 -0.068 0.000 2.791 255 E HA -0.140 4.213 4.350 0.005 0.000 0.271 255 E C -0.962 175.627 176.600 -0.019 0.000 1.044 255 E CA 0.288 56.653 56.400 -0.058 0.000 0.814 255 E CB -1.357 28.285 29.700 -0.096 0.000 1.400 255 E HN 0.193 nan 8.360 nan 0.000 0.423 256 V N 0.966 120.876 119.914 -0.007 0.000 2.409 256 V HA 0.087 4.210 4.120 0.005 0.000 0.290 256 V C 0.784 176.876 176.094 -0.003 0.000 1.017 256 V CA -0.516 61.785 62.300 0.002 0.000 0.841 256 V CB 1.736 33.566 31.823 0.012 0.000 1.003 256 V HN 0.029 nan 8.190 nan 0.000 0.426 257 D N 2.857 123.258 120.400 0.001 0.000 2.123 257 D HA -0.170 4.474 4.640 0.005 0.000 0.196 257 D C 1.625 177.930 176.300 0.008 0.000 0.992 257 D CA 2.006 56.010 54.000 0.007 0.000 0.833 257 D CB 0.082 40.889 40.800 0.011 0.000 0.954 257 D HN 0.855 nan 8.370 nan 0.000 0.455 258 D N -0.095 120.304 120.400 -0.002 0.000 2.349 258 D HA -0.066 4.577 4.640 0.005 0.000 0.224 258 D C -0.004 176.251 176.300 -0.075 0.000 1.029 258 D CA 0.136 54.129 54.000 -0.012 0.000 0.879 258 D CB -0.779 40.018 40.800 -0.005 0.000 0.906 258 D HN 0.097 nan 8.370 nan 0.000 0.528 259 T N -1.144 113.369 114.554 -0.069 0.000 2.733 259 T HA 0.498 4.851 4.350 0.005 0.000 0.294 259 T C -2.702 171.968 174.700 -0.049 0.000 0.956 259 T CA -2.078 59.952 62.100 -0.116 0.000 0.987 259 T CB 1.454 70.275 68.868 -0.078 0.000 0.920 259 T HN -0.205 nan 8.240 nan 0.000 0.470 260 P HA 0.104 nan 4.420 nan 0.000 0.266 260 P C 0.195 177.533 177.300 0.063 0.000 1.195 260 P CA -0.327 62.807 63.100 0.057 0.000 0.768 260 P CB 0.312 32.092 31.700 0.133 0.000 0.838 261 N N 2.634 121.376 118.700 0.070 0.000 2.292 261 N HA -0.084 4.659 4.740 0.005 0.000 0.258 261 N C -0.418 175.157 175.510 0.108 0.000 1.261 261 N CA 0.801 53.896 53.050 0.075 0.000 0.845 261 N CB 0.037 38.562 38.487 0.064 0.000 1.064 261 N HN 0.384 nan 8.380 nan 0.000 0.471 262 Q N 2.489 122.368 119.800 0.132 0.000 2.372 262 Q HA 0.608 4.951 4.340 0.005 0.000 0.273 262 Q C -0.137 175.980 176.000 0.195 0.000 1.078 262 Q CA -0.863 55.046 55.803 0.177 0.000 0.806 262 Q CB 1.504 30.371 28.738 0.215 0.000 1.332 262 Q HN 0.610 nan 8.270 nan 0.000 0.435 263 A N 3.538 126.459 122.820 0.167 0.000 1.821 263 A HA 0.012 4.335 4.320 0.005 0.000 0.215 263 A C 0.157 177.832 177.584 0.151 0.000 1.214 263 A CA 1.518 53.637 52.037 0.138 0.000 0.608 263 A CB -0.075 18.984 19.000 0.099 0.000 0.862 263 A HN 0.815 nan 8.150 nan 0.000 0.448 264 D N -1.736 118.684 120.400 0.033 0.000 2.477 264 D HA 0.458 5.101 4.640 0.005 0.000 0.234 264 D C -2.854 173.083 176.300 -0.606 0.000 1.048 264 D CA -1.588 52.255 54.000 -0.262 0.000 0.959 264 D CB 1.194 41.884 40.800 -0.183 0.000 1.408 264 D HN 0.032 nan 8.370 nan 0.000 0.496 265 P HA -0.014 nan 4.420 nan 0.000 0.267 265 P C -0.525 176.222 177.300 -0.922 0.000 1.201 265 P CA -0.083 62.020 63.100 -1.662 0.000 0.775 265 P CB 0.865 31.225 31.700 -2.234 0.000 0.854 266 N N 1.560 119.838 118.700 -0.704 0.000 2.399 266 N HA 0.400 5.143 4.740 0.005 0.000 0.295 266 N C -0.421 174.723 175.510 -0.610 0.000 1.048 266 N CA -0.175 52.545 53.050 -0.550 0.000 0.886 266 N CB 0.798 39.051 38.487 -0.391 0.000 1.185 266 N HN 0.311 nan 8.380 nan 0.000 0.487 267 F N -0.158 119.721 119.950 -0.119 0.000 2.557 267 F HA 0.574 5.104 4.527 0.005 0.000 0.336 267 F C 1.495 177.256 175.800 -0.065 0.000 1.058 267 F CA -0.034 57.941 58.000 -0.041 0.000 0.988 267 F CB 1.153 40.129 39.000 -0.039 0.000 1.275 267 F HN 0.633 nan 8.300 nan 0.000 0.488 268 G N -0.157 108.762 108.800 0.198 0.000 2.561 268 G HA2 -0.305 3.658 3.960 0.005 0.000 0.289 268 G HA3 -0.305 3.658 3.960 0.005 0.000 0.289 268 G C -0.906 174.005 174.900 0.017 0.000 1.169 268 G CA -0.085 45.056 45.100 0.068 0.000 0.980 268 G HN 1.141 nan 8.290 nan 0.000 0.550 269 c N 3.203 121.778 118.600 -0.040 0.000 3.027 269 c HA 0.644 5.217 4.570 0.005 0.000 0.350 269 c C -2.104 171.878 174.090 -0.181 0.000 1.042 269 c CA -0.542 55.748 56.329 -0.064 0.000 1.350 269 c CB 0.192 42.715 42.510 0.021 0.000 1.809 269 c HN 0.799 nan 8.230 nan 0.000 0.513 270 P HA 0.310 nan 4.420 nan 0.000 0.274 270 P C -0.118 176.938 177.300 -0.406 0.000 1.246 270 P CA 0.134 62.940 63.100 -0.490 0.000 0.795 270 P CB 0.784 32.003 31.700 -0.801 0.000 1.006 271 S N 0.240 115.860 115.700 -0.132 0.000 2.576 271 S HA 0.128 4.601 4.470 0.005 0.000 0.276 271 S C -0.310 174.410 174.600 0.199 0.000 1.339 271 S CA -0.162 58.075 58.200 0.061 0.000 1.039 271 S CB -0.200 63.035 63.200 0.059 0.000 0.902 271 S HN 0.413 nan 8.310 nan 0.000 0.516 272 Y N 5.381 125.884 120.300 0.338 0.000 2.335 272 Y HA 0.404 4.957 4.550 0.006 0.000 0.331 272 Y C -2.021 173.995 175.900 0.192 0.000 1.094 272 Y CA -1.976 56.375 58.100 0.419 0.000 1.253 272 Y CB 0.413 39.065 38.460 0.319 0.000 1.203 272 Y HN 0.388 nan 8.280 nan 0.000 0.508 273 P HA 0.160 nan 4.420 nan 0.000 0.286 273 P C -1.557 175.712 177.300 -0.051 0.000 1.261 273 P CA -0.315 62.361 63.100 -0.705 0.000 0.821 273 P CB 1.302 32.522 31.700 -0.801 0.000 1.013 274 H N 2.120 121.274 119.070 0.140 0.000 2.683 274 H HA 0.313 4.872 4.556 0.006 0.000 0.270 274 H C -0.993 174.404 175.328 0.113 0.000 1.201 274 H CA -0.473 55.624 56.048 0.081 0.000 1.277 274 H CB 0.602 30.382 29.762 0.030 0.000 1.400 274 H HN 0.043 nan 8.280 nan 0.000 0.504 275 V N 4.394 124.209 119.914 -0.164 0.000 2.607 275 V HA 0.283 4.406 4.120 0.005 0.000 0.289 275 V C 0.304 176.348 176.094 -0.083 0.000 1.053 275 V CA -0.013 62.257 62.300 -0.049 0.000 0.996 275 V CB 1.411 33.194 31.823 -0.066 0.000 0.995 275 V HN 0.912 nan 8.190 nan 0.000 0.476 276 S N 1.741 117.467 115.700 0.042 0.000 2.588 276 S HA 0.345 4.818 4.470 0.005 0.000 0.269 276 S C -0.231 174.410 174.600 0.069 0.000 1.157 276 S CA -0.226 58.002 58.200 0.047 0.000 0.824 276 S CB 1.288 64.558 63.200 0.116 0.000 1.126 276 S HN 1.154 nan 8.310 nan 0.000 0.464 277 c N 1.488 120.123 118.600 0.059 0.000 4.235 277 c HA -0.128 4.445 4.570 0.005 0.000 0.301 277 c C 1.110 175.232 174.090 0.054 0.000 1.409 277 c CA 0.659 57.025 56.329 0.060 0.000 2.024 277 c CB -3.371 39.185 42.510 0.078 0.000 1.286 277 c HN 1.791 nan 8.230 nan 0.000 0.746 278 S N -0.516 115.207 115.700 0.039 0.000 3.549 278 S HA -0.266 4.207 4.470 0.005 0.000 0.366 278 S C 0.625 175.255 174.600 0.051 0.000 1.012 278 S CA 1.255 59.476 58.200 0.035 0.000 1.141 278 S CB -0.810 62.409 63.200 0.031 0.000 0.910 278 S HN 1.117 nan 8.310 nan 0.000 0.471 279 N N 0.390 119.131 118.700 0.069 0.000 2.279 279 N HA 0.307 5.050 4.740 0.005 0.000 0.226 279 N C 0.509 176.082 175.510 0.105 0.000 1.126 279 N CA 0.293 53.404 53.050 0.101 0.000 0.846 279 N CB -0.161 38.409 38.487 0.138 0.000 1.050 279 N HN 0.458 nan 8.380 nan 0.000 0.502 280 G N 1.138 109.973 108.800 0.057 0.000 2.606 280 G HA2 0.274 4.237 3.960 0.005 0.000 0.252 280 G HA3 0.274 4.237 3.960 0.005 0.000 0.252 280 G C -0.956 173.963 174.900 0.032 0.000 1.206 280 G CA -0.872 44.245 45.100 0.028 0.000 0.861 280 G HN 0.159 nan 8.290 nan 0.000 0.561 281 P HA -0.016 nan 4.420 nan 0.000 0.227 281 P C 0.981 178.246 177.300 -0.059 0.000 1.161 281 P CA 0.373 63.455 63.100 -0.030 0.000 0.788 281 P CB 0.432 32.111 31.700 -0.035 0.000 0.822 282 N N 0.197 118.895 118.700 -0.004 0.000 2.300 282 N HA 0.023 4.766 4.740 0.005 0.000 0.179 282 N C 1.446 177.048 175.510 0.154 0.000 1.016 282 N CA 1.481 54.517 53.050 -0.023 0.000 0.876 282 N CB -0.333 38.068 38.487 -0.144 0.000 0.979 282 N HN 0.249 nan 8.380 nan 0.000 0.432 283 G N 1.004 109.950 108.800 0.244 0.000 2.660 283 G HA2 -0.216 3.747 3.960 0.005 0.000 0.215 283 G HA3 -0.216 3.747 3.960 0.005 0.000 0.215 283 G C -1.250 173.946 174.900 0.494 0.000 1.345 283 G CA -0.489 44.785 45.100 0.290 0.000 0.877 283 G HN 0.166 nan 8.290 nan 0.000 0.549 284 D N 0.242 120.927 120.400 0.475 0.000 2.382 284 D HA 0.299 4.942 4.640 0.005 0.000 0.245 284 D C 1.075 177.561 176.300 0.311 0.000 1.120 284 D CA 0.067 54.304 54.000 0.395 0.000 0.890 284 D CB 0.927 41.997 40.800 0.450 0.000 1.201 284 D HN 0.501 nan 8.370 nan 0.000 0.433 285 M N 3.608 123.130 119.600 -0.130 0.000 3.596 285 M HA 0.067 4.550 4.480 0.005 0.000 0.219 285 M C 0.196 176.302 176.300 -0.323 0.000 1.471 285 M CA -0.478 54.440 55.300 -0.637 0.000 1.644 285 M CB -0.428 31.588 32.600 -0.974 0.000 1.083 285 M HN 0.371 nan 8.290 nan 0.000 0.579 286 F N 1.432 121.378 119.950 -0.007 0.000 2.699 286 F HA -0.021 4.509 4.527 0.005 0.000 0.298 286 F C 1.541 177.317 175.800 -0.040 0.000 1.154 286 F CA 0.133 58.123 58.000 -0.016 0.000 1.457 286 F CB -0.644 38.346 39.000 -0.016 0.000 1.106 286 F HN 0.457 nan 8.300 nan 0.000 0.585 287 M N 0.305 119.647 119.600 -0.430 0.000 2.561 287 M HA 0.190 4.673 4.480 0.005 0.000 0.238 287 M C -0.311 175.760 176.300 -0.381 0.000 1.131 287 M CA 0.293 55.416 55.300 -0.294 0.000 1.046 287 M CB -1.954 30.434 32.600 -0.353 0.000 1.532 287 M HN 0.224 nan 8.290 nan 0.000 0.497 288 N N 0.864 119.353 118.700 -0.352 0.000 2.518 288 N HA 0.057 4.800 4.740 0.005 0.000 0.266 288 N C 0.138 175.476 175.510 -0.288 0.000 1.196 288 N CA 0.023 52.839 53.050 -0.391 0.000 0.947 288 N CB 0.461 38.802 38.487 -0.242 0.000 1.098 288 N HN 0.175 nan 8.380 nan 0.000 0.450 289 Y N 0.663 120.777 120.300 -0.310 0.000 2.403 289 Y HA -0.142 4.412 4.550 0.007 0.000 0.291 289 Y C 1.754 177.693 175.900 0.066 0.000 1.143 289 Y CA 0.203 58.166 58.100 -0.229 0.000 1.257 289 Y CB 0.113 38.175 38.460 -0.665 0.000 0.984 289 Y HN 0.542 nan 8.280 nan 0.000 0.550 290 C N 0.251 119.645 119.300 0.157 0.000 2.578 290 C HA 0.083 4.546 4.460 0.005 0.000 0.285 290 C C 1.000 176.201 174.990 0.352 0.000 1.297 290 C CA -0.674 58.436 59.018 0.154 0.000 1.690 290 C CB -1.580 26.195 27.740 0.060 0.000 1.773 290 C HN 0.350 nan 8.230 nan 0.000 0.594 291 D N -1.434 119.188 120.400 0.369 0.000 2.539 291 D HA 0.180 4.823 4.640 0.005 0.000 0.280 291 D C -0.071 176.497 176.300 0.447 0.000 1.208 291 D CA -0.253 53.985 54.000 0.397 0.000 1.088 291 D CB 0.540 41.471 40.800 0.219 0.000 1.149 291 D HN 0.176 nan 8.370 nan 0.000 0.596 292 Y N -0.063 120.241 120.300 0.008 0.000 2.612 292 Y HA 0.173 4.726 4.550 0.004 0.000 0.250 292 Y C 0.265 176.114 175.900 -0.086 0.000 1.175 292 Y CA -0.584 57.416 58.100 -0.167 0.000 1.205 292 Y CB -0.264 37.794 38.460 -0.669 0.000 1.201 292 Y HN 0.045 nan 8.280 nan 0.000 0.532 293 V N -1.704 118.299 119.914 0.148 0.000 3.376 293 V HA 0.162 4.285 4.120 0.005 0.000 0.303 293 V C 0.535 176.763 176.094 0.224 0.000 1.100 293 V CA -1.041 61.351 62.300 0.153 0.000 1.126 293 V CB 0.526 32.445 31.823 0.159 0.000 1.085 293 V HN -0.025 nan 8.190 nan 0.000 0.480 294 D N 1.431 121.938 120.400 0.177 0.000 2.378 294 D HA 0.071 4.714 4.640 0.005 0.000 0.238 294 D C 0.863 177.243 176.300 0.133 0.000 1.180 294 D CA 0.204 54.278 54.000 0.122 0.000 0.895 294 D CB 0.626 41.401 40.800 -0.041 0.000 1.192 294 D HN 0.759 nan 8.370 nan 0.000 0.438 295 D N 0.487 120.965 120.400 0.130 0.000 2.133 295 D HA -0.213 4.430 4.640 0.005 0.000 0.192 295 D C 1.764 178.116 176.300 0.088 0.000 1.001 295 D CA 1.679 55.762 54.000 0.137 0.000 0.844 295 D CB -0.077 40.791 40.800 0.114 0.000 0.944 295 D HN 0.502 nan 8.370 nan 0.000 0.447 296 K N -0.428 119.995 120.400 0.038 0.000 2.442 296 K HA -0.000 4.323 4.320 0.005 0.000 0.198 296 K C 1.775 178.402 176.600 0.045 0.000 1.042 296 K CA 0.763 57.068 56.287 0.030 0.000 0.958 296 K CB -0.471 32.031 32.500 0.003 0.000 0.766 296 K HN 0.204 nan 8.250 nan 0.000 0.474 297 c N 1.096 119.737 118.600 0.068 0.000 2.865 297 c HA 0.411 4.984 4.570 0.005 0.000 0.280 297 c C 0.543 174.673 174.090 0.066 0.000 1.255 297 c CA -0.685 55.704 56.329 0.101 0.000 1.705 297 c CB -0.617 41.980 42.510 0.145 0.000 2.080 297 c HN 0.646 nan 8.230 nan 0.000 0.591 298 M N 0.791 120.413 119.600 0.038 0.000 2.205 298 M HA 0.554 5.037 4.480 0.005 0.000 0.344 298 M C 0.028 176.178 176.300 -0.250 0.000 1.085 298 M CA -0.126 55.111 55.300 -0.105 0.000 1.001 298 M CB 1.416 34.038 32.600 0.037 0.000 1.626 298 M HN -0.036 nan 8.290 nan 0.000 0.442 299 V N 0.897 120.417 119.914 -0.657 0.000 3.544 299 V HA 0.433 4.556 4.120 0.005 0.000 0.298 299 V C -0.596 175.033 176.094 -0.775 0.000 1.580 299 V CA -0.190 61.809 62.300 -0.501 0.000 1.122 299 V CB -0.144 31.560 31.823 -0.198 0.000 0.951 299 V HN 1.033 nan 8.190 nan 0.000 0.448 300 M N -0.796 117.951 119.600 -1.422 0.000 2.603 300 M HA 0.837 5.320 4.480 0.005 0.000 0.275 300 M C -1.669 174.085 176.300 -0.911 0.000 1.226 300 M CA -0.476 54.323 55.300 -0.836 0.000 0.870 300 M CB 1.486 33.849 32.600 -0.395 0.000 1.716 300 M HN -0.083 nan 8.290 nan 0.000 0.482 301 F N -0.213 119.644 119.950 -0.155 0.000 2.541 301 F HA 0.872 5.401 4.527 0.003 0.000 0.331 301 F C 0.717 176.457 175.800 -0.100 0.000 1.057 301 F CA -0.369 57.588 58.000 -0.071 0.000 0.975 301 F CB 2.341 41.344 39.000 0.004 0.000 1.246 301 F HN 0.861 nan 8.300 nan 0.000 0.484 302 T N -2.006 112.633 114.554 0.143 0.000 2.936 302 T HA 0.213 4.566 4.350 0.005 0.000 0.282 302 T C 0.576 175.308 174.700 0.054 0.000 1.003 302 T CA -0.763 61.358 62.100 0.036 0.000 1.005 302 T CB 1.549 70.394 68.868 -0.038 0.000 1.097 302 T HN 0.484 nan 8.240 nan 0.000 0.532 303 Q N 0.667 120.485 119.800 0.029 0.000 2.124 303 Q HA -0.019 4.324 4.340 0.005 0.000 0.202 303 Q C 2.394 178.403 176.000 0.016 0.000 0.977 303 Q CA 1.996 57.814 55.803 0.025 0.000 0.850 303 Q CB -1.003 27.750 28.738 0.024 0.000 0.901 303 Q HN 0.990 nan 8.270 nan 0.000 0.429 304 G N 0.561 109.368 108.800 0.012 0.000 2.422 304 G HA2 -0.252 3.711 3.960 0.005 0.000 0.218 304 G HA3 -0.252 3.711 3.960 0.005 0.000 0.218 304 G C 1.375 176.281 174.900 0.011 0.000 1.140 304 G CA 0.357 45.462 45.100 0.009 0.000 0.775 304 G HN 0.345 nan 8.290 nan 0.000 0.545 305 Q N 0.103 119.915 119.800 0.021 0.000 2.123 305 Q HA 0.101 4.444 4.340 0.005 0.000 0.199 305 Q C 3.005 178.984 176.000 -0.035 0.000 0.966 305 Q CA 0.963 56.776 55.803 0.018 0.000 0.845 305 Q CB -0.210 28.574 28.738 0.077 0.000 0.907 305 Q HN 0.457 nan 8.270 nan 0.000 0.439 306 A N 0.615 123.415 122.820 -0.034 0.000 1.908 306 A HA -0.221 4.102 4.320 0.005 0.000 0.218 306 A C 2.227 179.792 177.584 -0.032 0.000 1.181 306 A CA 1.980 53.986 52.037 -0.052 0.000 0.627 306 A CB -0.977 18.013 19.000 -0.017 0.000 0.818 306 A HN 0.317 nan 8.150 nan 0.000 0.445 307 T N -0.528 114.018 114.554 -0.013 0.000 2.684 307 T HA -0.170 4.184 4.350 0.005 0.000 0.267 307 T C 2.083 176.778 174.700 -0.009 0.000 1.036 307 T CA 1.653 63.748 62.100 -0.008 0.000 1.148 307 T CB -0.240 68.628 68.868 -0.000 0.000 0.863 307 T HN 0.512 nan 8.240 nan 0.000 0.436 308 R N 0.185 120.683 120.500 -0.004 0.000 2.081 308 R HA -0.036 4.307 4.340 0.005 0.000 0.235 308 R C 2.518 178.812 176.300 -0.010 0.000 1.131 308 R CA 0.963 57.067 56.100 0.007 0.000 0.960 308 R CB -0.613 29.708 30.300 0.036 0.000 0.856 308 R HN 0.240 nan 8.270 nan 0.000 0.436 309 V N 1.806 121.697 119.914 -0.037 0.000 2.343 309 V HA -0.254 3.869 4.120 0.005 0.000 0.247 309 V C 1.703 177.766 176.094 -0.051 0.000 1.051 309 V CA 1.713 63.978 62.300 -0.059 0.000 1.036 309 V CB -0.515 31.250 31.823 -0.097 0.000 0.654 309 V HN 0.350 nan 8.190 nan 0.000 0.451 310 N N 0.730 119.407 118.700 -0.038 0.000 2.166 310 N HA -0.119 4.624 4.740 0.005 0.000 0.186 310 N C 1.864 177.359 175.510 -0.025 0.000 1.019 310 N CA 1.664 54.697 53.050 -0.028 0.000 0.856 310 N CB -0.532 37.944 38.487 -0.018 0.000 0.993 310 N HN 0.497 nan 8.380 nan 0.000 0.426 311 A N 0.209 123.017 122.820 -0.020 0.000 1.969 311 A HA -0.136 4.187 4.320 0.005 0.000 0.218 311 A C 2.658 180.228 177.584 -0.023 0.000 1.169 311 A CA 1.327 53.355 52.037 -0.015 0.000 0.635 311 A CB -1.101 17.895 19.000 -0.007 0.000 0.810 311 A HN 0.489 nan 8.150 nan 0.000 0.445 312 C N -0.609 118.669 119.300 -0.037 0.000 2.453 312 C HA 0.026 4.489 4.460 0.005 0.000 0.277 312 C C 2.558 177.502 174.990 -0.076 0.000 1.262 312 C CA 1.143 60.121 59.018 -0.067 0.000 1.718 312 C CB -1.449 26.228 27.740 -0.104 0.000 2.031 312 C HN 0.582 nan 8.230 nan 0.000 0.480 313 L N 0.565 121.746 121.223 -0.069 0.000 2.141 313 L HA -0.067 4.277 4.340 0.005 0.000 0.209 313 L C 2.104 178.969 176.870 -0.008 0.000 1.094 313 L CA 1.496 56.311 54.840 -0.041 0.000 0.763 313 L CB -0.638 41.396 42.059 -0.042 0.000 0.908 313 L HN 0.371 nan 8.230 nan 0.000 0.437 314 D N -0.497 119.894 120.400 -0.014 0.000 2.317 314 D HA -0.017 4.626 4.640 0.005 0.000 0.211 314 D C 1.452 177.748 176.300 -0.007 0.000 0.966 314 D CA 1.030 55.026 54.000 -0.007 0.000 0.876 314 D CB 0.349 41.144 40.800 -0.008 0.000 0.927 314 D HN 0.370 nan 8.370 nan 0.000 0.519 315 G N 0.954 109.747 108.800 -0.012 0.000 2.560 315 G HA2 0.051 4.014 3.960 0.005 0.000 0.212 315 G HA3 0.051 4.014 3.960 0.005 0.000 0.212 315 G C -1.388 173.505 174.900 -0.012 0.000 2.038 315 G CA -0.169 44.924 45.100 -0.011 0.000 0.728 315 G HN -0.004 nan 8.290 nan 0.000 0.784 316 P HA 0.002 nan 4.420 nan 0.000 0.221 316 P C 0.794 178.083 177.300 -0.017 0.000 1.150 316 P CA 0.842 63.929 63.100 -0.022 0.000 0.800 316 P CB 0.229 31.907 31.700 -0.037 0.000 0.787 317 R N -0.092 120.395 120.500 -0.022 0.000 2.633 317 R HA 0.184 4.527 4.340 0.005 0.000 0.348 317 R C 1.732 178.119 176.300 0.145 0.000 1.100 317 R CA 0.203 56.347 56.100 0.074 0.000 1.068 317 R CB -0.149 30.107 30.300 -0.073 0.000 1.351 317 R HN 0.214 nan 8.270 nan 0.000 0.575 318 S N 0.186 115.917 115.700 0.052 0.000 2.469 318 S HA -0.174 4.299 4.470 0.005 0.000 0.238 318 S C 1.993 176.604 174.600 0.018 0.000 0.998 318 S CA 1.393 59.615 58.200 0.037 0.000 0.957 318 S CB -0.141 63.063 63.200 0.006 0.000 0.764 318 S HN 0.354 nan 8.310 nan 0.000 0.514 319 S N 0.938 116.618 115.700 -0.034 0.000 2.442 319 S HA -0.003 4.470 4.470 0.005 0.000 0.236 319 S C 1.256 175.710 174.600 -0.243 0.000 1.007 319 S CA 0.590 58.687 58.200 -0.171 0.000 0.965 319 S CB -1.017 62.015 63.200 -0.280 0.000 0.773 319 S HN 0.559 nan 8.310 nan 0.000 0.504 320 F N 1.563 121.498 119.950 -0.025 0.000 2.780 320 F HA 0.401 4.928 4.527 -0.001 0.000 0.299 320 F C 1.189 176.973 175.800 -0.027 0.000 1.146 320 F CA -0.188 57.799 58.000 -0.021 0.000 1.428 320 F CB -0.223 38.775 39.000 -0.004 0.000 1.115 320 F HN 0.120 nan 8.300 nan 0.000 0.583 321 L N 0.000 121.286 121.223 0.105 0.000 2.949 321 L HA 0.000 4.343 4.340 0.005 0.000 0.249 321 L CA 0.000 54.874 54.840 0.056 0.000 0.813 321 L CB 0.000 42.078 42.059 0.032 0.000 0.961 321 L HN 0.000 nan 8.230 nan 0.000 0.502