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 3gh8_1_H DATA FIRST_RESID 67 DATA SEQUENCE VEHIPFSHTR YPEQEMRMRS QEFYELLNKR RSVRFISSEH VPMEVIENVI DATA SEQUENCE KAAGTAPSGA HTEPWTFVVV KDPDMKHKIR EIIEEEEEIN YMKRMGKRWV DATA SEQUENCE TDLKKLRTNW IKEYLDTAPV LILIFKQVHG FAANGKKKVH YYNEISVSIA DATA SEQUENCE CGLLLAALQN AGLVTVTTTP LNCGPRLRVL LGRPSHEKLL VLLPVGYPSR DATA SEQUENCE DATVPDLKRK ALDQIMVTVH 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 67 V HA 0.000 nan 4.120 nan 0.000 0.244 67 V C 0.000 176.147 176.094 0.089 0.000 1.182 67 V CA 0.000 62.326 62.300 0.044 0.000 1.235 67 V CB 0.000 31.820 31.823 -0.005 0.000 1.184 68 E N 3.865 124.096 120.200 0.052 0.000 2.373 68 E HA 0.449 4.799 4.350 -0.000 0.000 0.263 68 E C -1.325 175.286 176.600 0.018 0.000 1.073 68 E CA -0.450 56.006 56.400 0.092 0.000 0.894 68 E CB 0.885 30.614 29.700 0.048 0.000 1.008 68 E HN 0.703 nan 8.360 nan 0.000 0.420 69 H N 0.646 119.720 119.070 0.007 0.000 2.539 69 H HA 0.370 4.925 4.556 -0.000 0.000 0.332 69 H C -0.490 174.850 175.328 0.020 0.000 1.031 69 H CA -0.574 55.479 56.048 0.008 0.000 1.206 69 H CB 0.652 30.416 29.762 0.003 0.000 1.446 69 H HN 0.393 nan 8.280 nan 0.000 0.496 70 I N 0.473 121.089 120.570 0.077 0.000 2.646 70 I HA 0.654 4.824 4.170 -0.000 0.000 0.299 70 I C -2.348 173.827 176.117 0.096 0.000 1.036 70 I CA -2.543 58.800 61.300 0.071 0.000 1.074 70 I CB 1.812 39.837 38.000 0.043 0.000 1.258 70 I HN 0.295 nan 8.210 nan 0.000 0.430 71 P HA 0.162 nan 4.420 nan 0.000 0.271 71 P C -1.006 176.371 177.300 0.129 0.000 1.226 71 P CA 0.154 63.311 63.100 0.095 0.000 0.765 71 P CB 0.152 31.881 31.700 0.049 0.000 0.835 72 F N 3.560 123.515 119.950 0.008 0.000 2.438 72 F HA 0.286 4.813 4.527 0.000 0.000 0.360 72 F C 0.770 176.582 175.800 0.021 0.000 1.118 72 F CA -0.421 57.583 58.000 0.007 0.000 1.164 72 F CB 0.257 39.254 39.000 -0.005 0.000 1.131 72 F HN 0.334 nan 8.300 nan 0.000 0.527 73 S N 6.245 121.590 115.700 -0.592 0.000 2.669 73 S HA 0.440 4.910 4.470 -0.000 0.000 0.270 73 S C -0.848 173.188 174.600 -0.939 0.000 1.225 73 S CA -0.362 57.499 58.200 -0.565 0.000 0.991 73 S CB 1.116 64.139 63.200 -0.295 0.000 0.987 73 S HN 0.920 nan 8.310 nan 0.000 0.552 74 H N 0.176 118.874 119.070 -0.619 0.000 3.151 74 H HA 0.249 4.806 4.556 0.000 0.000 0.333 74 H C -1.501 173.657 175.328 -0.282 0.000 1.093 74 H CA -0.459 55.288 56.048 -0.501 0.000 1.342 74 H CB 1.389 30.907 29.762 -0.406 0.000 1.983 74 H HN 0.920 nan 8.280 nan 0.000 0.503 75 T N 2.902 117.010 114.554 -0.744 0.000 2.749 75 T HA 0.345 4.695 4.350 -0.000 0.000 0.295 75 T C 0.370 174.404 174.700 -1.111 0.000 0.936 75 T CA -0.815 60.844 62.100 -0.735 0.000 1.060 75 T CB 1.317 69.907 68.868 -0.462 0.000 0.904 75 T HN 0.477 nan 8.240 nan 0.000 0.500 76 R N 2.292 122.334 120.500 -0.763 0.000 2.407 76 R HA 0.508 4.848 4.340 -0.000 0.000 0.303 76 R C -1.209 174.788 176.300 -0.506 0.000 0.981 76 R CA -0.802 54.976 56.100 -0.537 0.000 0.905 76 R CB 0.822 30.997 30.300 -0.208 0.000 1.099 76 R HN 0.729 nan 8.270 nan 0.000 0.459 77 Y N 3.213 123.479 120.300 -0.056 0.000 2.457 77 Y HA 0.439 4.989 4.550 -0.001 0.000 0.333 77 Y C -1.751 174.144 175.900 -0.009 0.000 1.119 77 Y CA -2.701 55.379 58.100 -0.033 0.000 1.143 77 Y CB 0.810 39.255 38.460 -0.025 0.000 1.230 77 Y HN 0.541 nan 8.280 nan 0.000 0.469 78 P HA 0.121 nan 4.420 nan 0.000 0.275 78 P C 0.244 177.599 177.300 0.093 0.000 1.228 78 P CA -0.261 62.892 63.100 0.089 0.000 0.786 78 P CB 0.920 32.658 31.700 0.063 0.000 0.927 79 E N 0.649 120.891 120.200 0.069 0.000 2.132 79 E HA -0.373 3.977 4.350 -0.000 0.000 0.218 79 E C 1.656 178.284 176.600 0.046 0.000 1.058 79 E CA 1.687 58.121 56.400 0.058 0.000 0.882 79 E CB -0.307 29.418 29.700 0.042 0.000 0.774 79 E HN 0.467 nan 8.360 nan 0.000 0.467 80 Q N 0.763 120.585 119.800 0.036 0.000 2.047 80 Q HA -0.253 4.087 4.340 -0.000 0.000 0.211 80 Q C 1.905 177.915 176.000 0.016 0.000 1.005 80 Q CA 2.208 58.026 55.803 0.024 0.000 0.866 80 Q CB -0.439 28.312 28.738 0.021 0.000 0.938 80 Q HN 0.386 nan 8.270 nan 0.000 0.414 81 E N -1.115 119.097 120.200 0.019 0.000 2.106 81 E HA -0.165 4.185 4.350 -0.000 0.000 0.192 81 E C 2.017 178.582 176.600 -0.059 0.000 0.984 81 E CA 1.011 57.397 56.400 -0.023 0.000 0.806 81 E CB -0.101 29.592 29.700 -0.012 0.000 0.750 81 E HN 0.417 nan 8.360 nan 0.000 0.458 82 M N -0.054 119.553 119.600 0.011 0.000 2.144 82 M HA -0.212 4.268 4.480 -0.000 0.000 0.260 82 M C 2.335 178.639 176.300 0.006 0.000 1.067 82 M CA 1.617 56.930 55.300 0.021 0.000 1.095 82 M CB -0.132 32.524 32.600 0.093 0.000 1.365 82 M HN 0.036 nan 8.290 nan 0.000 0.406 83 R N -0.606 119.901 120.500 0.013 0.000 2.093 83 R HA 0.006 4.346 4.340 -0.000 0.000 0.224 83 R C 2.144 178.452 176.300 0.013 0.000 1.101 83 R CA 1.175 57.285 56.100 0.017 0.000 0.979 83 R CB -0.233 30.078 30.300 0.018 0.000 0.877 83 R HN 0.344 nan 8.270 nan 0.000 0.441 84 M N 0.079 119.677 119.600 -0.004 0.000 2.065 84 M HA -0.199 4.281 4.480 -0.000 0.000 0.259 84 M C 2.318 178.617 176.300 -0.002 0.000 1.069 84 M CA 1.862 57.159 55.300 -0.005 0.000 1.110 84 M CB -0.089 32.495 32.600 -0.026 0.000 1.328 84 M HN 0.015 nan 8.290 nan 0.000 0.405 85 R N -0.427 120.043 120.500 -0.049 0.000 2.073 85 R HA -0.138 4.202 4.340 -0.000 0.000 0.234 85 R C 2.442 178.760 176.300 0.030 0.000 1.134 85 R CA 1.909 57.968 56.100 -0.069 0.000 0.952 85 R CB -0.476 29.692 30.300 -0.221 0.000 0.850 85 R HN 0.537 nan 8.270 nan 0.000 0.433 86 S N 0.619 116.350 115.700 0.051 0.000 2.351 86 S HA -0.263 4.207 4.470 -0.000 0.000 0.220 86 S C 1.990 176.709 174.600 0.199 0.000 1.035 86 S CA 1.233 59.515 58.200 0.136 0.000 1.031 86 S CB -0.477 62.781 63.200 0.096 0.000 0.928 86 S HN 0.166 nan 8.310 nan 0.000 0.433 87 Q N 1.632 121.515 119.800 0.139 0.000 2.012 87 Q HA -0.216 4.124 4.340 -0.000 0.000 0.211 87 Q C 2.076 178.193 176.000 0.194 0.000 1.009 87 Q CA 2.533 58.436 55.803 0.167 0.000 0.866 87 Q CB -0.958 27.840 28.738 0.100 0.000 0.945 87 Q HN 0.759 nan 8.270 nan 0.000 0.414 88 E N -1.017 119.264 120.200 0.136 0.000 2.070 88 E HA -0.198 4.152 4.350 -0.000 0.000 0.197 88 E C 1.742 178.437 176.600 0.158 0.000 1.004 88 E CA 1.606 58.075 56.400 0.115 0.000 0.805 88 E CB -0.429 29.318 29.700 0.079 0.000 0.744 88 E HN 0.482 nan 8.360 nan 0.000 0.451 89 F N -0.475 119.491 119.950 0.027 0.000 2.113 89 F HA -0.253 4.274 4.527 -0.000 0.000 0.297 89 F C 2.234 178.055 175.800 0.034 0.000 1.103 89 F CA 1.360 59.372 58.000 0.020 0.000 1.248 89 F CB -0.222 38.794 39.000 0.027 0.000 0.999 89 F HN 0.136 nan 8.300 nan 0.000 0.475 90 Y N 1.317 121.613 120.300 -0.007 0.000 2.241 90 Y HA -0.292 4.258 4.550 -0.000 0.000 0.286 90 Y C 2.081 177.911 175.900 -0.116 0.000 1.166 90 Y CA 2.251 60.291 58.100 -0.099 0.000 1.203 90 Y CB -0.737 37.716 38.460 -0.013 0.000 0.977 90 Y HN 0.224 nan 8.280 nan 0.000 0.529 91 E N 0.031 120.056 120.200 -0.291 0.000 2.076 91 E HA -0.098 4.252 4.350 -0.000 0.000 0.190 91 E C 2.318 178.730 176.600 -0.313 0.000 0.979 91 E CA 0.877 57.053 56.400 -0.373 0.000 0.807 91 E CB -0.392 29.246 29.700 -0.103 0.000 0.761 91 E HN 0.531 nan 8.360 nan 0.000 0.454 92 L N 0.181 121.275 121.223 -0.214 0.000 2.012 92 L HA -0.195 4.145 4.340 -0.000 0.000 0.210 92 L C 1.875 178.584 176.870 -0.267 0.000 1.073 92 L CA 1.024 55.757 54.840 -0.179 0.000 0.748 92 L CB -0.161 41.844 42.059 -0.089 0.000 0.891 92 L HN 0.281 nan 8.230 nan 0.000 0.431 93 L N -0.127 120.846 121.223 -0.416 0.000 2.141 93 L HA -0.193 4.147 4.340 -0.000 0.000 0.209 93 L C 2.148 178.828 176.870 -0.316 0.000 1.094 93 L CA 1.564 56.163 54.840 -0.402 0.000 0.763 93 L CB -1.291 40.439 42.059 -0.549 0.000 0.908 93 L HN 0.333 nan 8.230 nan 0.000 0.437 94 N N -0.275 118.176 118.700 -0.415 0.000 2.381 94 N HA -0.176 4.564 4.740 -0.000 0.000 0.182 94 N C 1.613 176.989 175.510 -0.223 0.000 1.025 94 N CA 0.953 53.788 53.050 -0.359 0.000 0.888 94 N CB 0.048 38.161 38.487 -0.623 0.000 0.965 94 N HN 0.205 nan 8.380 nan 0.000 0.438 95 K N 0.003 120.282 120.400 -0.202 0.000 2.504 95 K HA -0.003 4.317 4.320 -0.000 0.000 0.195 95 K C 0.350 176.892 176.600 -0.097 0.000 1.036 95 K CA -0.003 56.209 56.287 -0.126 0.000 0.984 95 K CB 0.093 32.530 32.500 -0.106 0.000 0.788 95 K HN 0.134 nan 8.250 nan 0.000 0.488 96 R N 1.911 122.343 120.500 -0.113 0.000 2.449 96 R HA 0.036 4.376 4.340 -0.000 0.000 0.296 96 R C -0.707 175.554 176.300 -0.065 0.000 1.047 96 R CA 0.235 56.283 56.100 -0.086 0.000 1.018 96 R CB 0.444 30.686 30.300 -0.097 0.000 0.962 96 R HN -0.095 nan 8.270 nan 0.000 0.428 97 R N 2.022 122.494 120.500 -0.047 0.000 2.750 97 R HA 0.245 4.585 4.340 -0.000 0.000 0.281 97 R C -0.664 175.612 176.300 -0.040 0.000 0.972 97 R CA -0.897 55.183 56.100 -0.034 0.000 0.912 97 R CB 2.106 32.397 30.300 -0.015 0.000 1.187 97 R HN 0.599 nan 8.270 nan 0.000 0.464 98 S N 0.895 116.570 115.700 -0.042 0.000 2.525 98 S HA 0.173 4.643 4.470 -0.000 0.000 0.285 98 S C 0.059 174.618 174.600 -0.068 0.000 1.283 98 S CA -0.308 57.853 58.200 -0.065 0.000 1.072 98 S CB 0.357 63.519 63.200 -0.063 0.000 0.867 98 S HN 0.227 nan 8.310 nan 0.000 0.492 99 V N 5.572 125.424 119.914 -0.103 0.000 2.407 99 V HA 0.338 4.458 4.120 -0.000 0.000 0.291 99 V C 0.722 176.673 176.094 -0.239 0.000 1.018 99 V CA -0.687 61.560 62.300 -0.087 0.000 0.842 99 V CB 1.533 33.348 31.823 -0.013 0.000 0.996 99 V HN 0.849 nan 8.190 nan 0.000 0.426 100 R N 3.366 123.639 120.500 -0.378 0.000 2.359 100 R HA 0.307 4.647 4.340 -0.000 0.000 0.231 100 R C -0.960 174.879 176.300 -0.768 0.000 0.913 100 R CA 0.295 55.989 56.100 -0.677 0.000 1.075 100 R CB 0.185 30.054 30.300 -0.719 0.000 1.087 100 R HN 0.530 nan 8.270 nan 0.000 0.515 101 F N 0.700 120.666 119.950 0.025 0.000 2.612 101 F HA 0.436 4.963 4.527 -0.000 0.000 0.332 101 F C -0.455 175.375 175.800 0.049 0.000 1.167 101 F CA -1.013 57.026 58.000 0.065 0.000 0.970 101 F CB 1.292 40.318 39.000 0.042 0.000 1.234 101 F HN -0.237 nan 8.300 nan 0.000 0.453 102 I N 2.149 122.851 120.570 0.219 0.000 2.439 102 I HA 0.274 4.444 4.170 -0.000 0.000 0.285 102 I C 0.170 176.369 176.117 0.137 0.000 1.021 102 I CA -0.400 60.985 61.300 0.143 0.000 1.091 102 I CB 2.004 40.056 38.000 0.086 0.000 1.242 102 I HN 0.569 nan 8.210 nan 0.000 0.439 103 S N 3.644 119.423 115.700 0.132 0.000 2.563 103 S HA 0.016 4.486 4.470 -0.000 0.000 0.284 103 S C 1.343 175.999 174.600 0.094 0.000 1.331 103 S CA 0.355 58.622 58.200 0.112 0.000 1.047 103 S CB 0.631 63.910 63.200 0.133 0.000 0.859 103 S HN 0.752 nan 8.310 nan 0.000 0.514 104 S N 1.781 117.513 115.700 0.052 0.000 2.593 104 S HA 0.100 4.570 4.470 -0.000 0.000 0.217 104 S C 0.531 175.099 174.600 -0.054 0.000 0.966 104 S CA -0.170 58.034 58.200 0.006 0.000 0.914 104 S CB -0.381 62.809 63.200 -0.016 0.000 0.776 104 S HN 0.872 nan 8.310 nan 0.000 0.523 105 E N 1.748 121.958 120.200 0.017 0.000 2.376 105 E HA -0.002 4.348 4.350 -0.000 0.000 0.266 105 E C -0.686 175.981 176.600 0.112 0.000 1.009 105 E CA -0.273 56.136 56.400 0.016 0.000 0.902 105 E CB 0.286 30.037 29.700 0.086 0.000 0.972 105 E HN 0.581 nan 8.360 nan 0.000 0.439 106 H N 0.970 120.127 119.070 0.146 0.000 3.016 106 H HA 0.047 4.603 4.556 -0.000 0.000 0.345 106 H C 0.111 175.543 175.328 0.174 0.000 1.066 106 H CA 0.281 56.403 56.048 0.123 0.000 1.390 106 H CB 0.718 30.530 29.762 0.084 0.000 1.344 106 H HN 0.356 nan 8.280 nan 0.000 0.605 107 V N 0.691 120.739 119.914 0.224 0.000 2.864 107 V HA 0.471 4.591 4.120 -0.000 0.000 0.314 107 V C -2.526 173.612 176.094 0.073 0.000 1.073 107 V CA -2.682 59.678 62.300 0.099 0.000 0.956 107 V CB 1.623 33.385 31.823 -0.103 0.000 1.023 107 V HN 0.576 nan 8.190 nan 0.000 0.435 108 P HA 0.269 nan 4.420 nan 0.000 0.269 108 P C 0.441 177.746 177.300 0.008 0.000 1.252 108 P CA -0.238 62.884 63.100 0.037 0.000 0.780 108 P CB 0.771 32.497 31.700 0.044 0.000 0.829 109 M N 3.525 123.127 119.600 0.004 0.000 2.202 109 M HA -0.191 4.289 4.480 -0.000 0.000 0.262 109 M C 1.735 178.029 176.300 -0.009 0.000 1.063 109 M CA 1.699 56.997 55.300 -0.005 0.000 1.097 109 M CB -0.799 31.798 32.600 -0.006 0.000 1.382 109 M HN 0.433 nan 8.290 nan 0.000 0.413 110 E N -1.117 119.080 120.200 -0.006 0.000 2.204 110 E HA -0.132 4.218 4.350 -0.000 0.000 0.195 110 E C 1.551 178.141 176.600 -0.016 0.000 0.990 110 E CA 1.415 57.810 56.400 -0.008 0.000 0.821 110 E CB -0.166 29.532 29.700 -0.002 0.000 0.750 110 E HN 0.374 nan 8.360 nan 0.000 0.477 111 V N 0.368 120.272 119.914 -0.017 0.000 2.453 111 V HA -0.172 3.947 4.120 -0.000 0.000 0.247 111 V C 2.174 178.240 176.094 -0.047 0.000 1.048 111 V CA 1.360 63.644 62.300 -0.028 0.000 1.049 111 V CB -0.302 31.506 31.823 -0.025 0.000 0.672 111 V HN 0.297 nan 8.190 nan 0.000 0.457 112 I N 0.049 120.591 120.570 -0.046 0.000 2.315 112 I HA -0.203 3.967 4.170 -0.000 0.000 0.248 112 I C 2.433 178.506 176.117 -0.072 0.000 1.117 112 I CA 1.538 62.804 61.300 -0.058 0.000 1.404 112 I CB -0.340 37.637 38.000 -0.038 0.000 1.071 112 I HN 0.353 nan 8.210 nan 0.000 0.419 113 E N 0.310 120.478 120.200 -0.054 0.000 2.031 113 E HA -0.227 4.123 4.350 -0.000 0.000 0.193 113 E C 1.900 178.451 176.600 -0.080 0.000 0.994 113 E CA 1.307 57.671 56.400 -0.059 0.000 0.800 113 E CB -0.272 29.409 29.700 -0.032 0.000 0.752 113 E HN 0.447 nan 8.360 nan 0.000 0.447 114 N N 0.668 119.331 118.700 -0.063 0.000 2.137 114 N HA -0.161 4.579 4.740 -0.000 0.000 0.190 114 N C 1.985 177.437 175.510 -0.097 0.000 1.017 114 N CA 1.542 54.553 53.050 -0.065 0.000 0.859 114 N CB -0.356 38.106 38.487 -0.042 0.000 1.002 114 N HN 0.230 nan 8.380 nan 0.000 0.428 115 V N -1.295 118.550 119.914 -0.116 0.000 3.052 115 V HA 0.053 4.173 4.120 -0.000 0.000 0.254 115 V C 1.915 177.861 176.094 -0.246 0.000 1.100 115 V CA 0.688 62.903 62.300 -0.142 0.000 1.112 115 V CB -0.235 31.519 31.823 -0.115 0.000 0.738 115 V HN 0.043 nan 8.190 nan 0.000 0.469 116 I N 0.621 121.013 120.570 -0.296 0.000 2.233 116 I HA -0.113 4.057 4.170 -0.000 0.000 0.243 116 I C 2.703 178.545 176.117 -0.459 0.000 1.093 116 I CA 1.577 62.559 61.300 -0.529 0.000 1.380 116 I CB -1.168 36.558 38.000 -0.457 0.000 1.067 116 I HN 0.352 nan 8.210 nan 0.000 0.413 117 K N 1.379 121.631 120.400 -0.247 0.000 2.113 117 K HA -0.187 4.133 4.320 -0.000 0.000 0.208 117 K C 2.249 178.751 176.600 -0.164 0.000 1.047 117 K CA 1.688 57.881 56.287 -0.158 0.000 0.928 117 K CB -0.294 32.158 32.500 -0.080 0.000 0.716 117 K HN 0.315 nan 8.250 nan 0.000 0.446 118 A N 1.874 124.592 122.820 -0.171 0.000 1.865 118 A HA -0.169 4.151 4.320 -0.000 0.000 0.217 118 A C 2.481 179.948 177.584 -0.196 0.000 1.191 118 A CA 2.089 54.042 52.037 -0.139 0.000 0.623 118 A CB -0.837 18.093 19.000 -0.116 0.000 0.826 118 A HN 0.356 nan 8.150 nan 0.000 0.444 119 A N -0.729 121.896 122.820 -0.325 0.000 1.986 119 A HA 0.059 4.379 4.320 -0.000 0.000 0.220 119 A C 2.231 179.521 177.584 -0.490 0.000 1.171 119 A CA 1.912 53.697 52.037 -0.420 0.000 0.640 119 A CB -1.228 17.350 19.000 -0.703 0.000 0.811 119 A HN 0.898 nan 8.150 nan 0.000 0.451 120 G N -1.114 107.454 108.800 -0.387 0.000 2.848 120 G HA2 0.084 4.044 3.960 -0.000 0.000 0.208 120 G HA3 0.084 4.044 3.960 -0.000 0.000 0.208 120 G C 1.263 176.178 174.900 0.024 0.000 1.152 120 G CA 1.372 46.355 45.100 -0.194 0.000 0.789 120 G HN 0.695 nan 8.290 nan 0.000 0.531 121 T N -2.159 112.375 114.554 -0.033 0.000 3.107 121 T HA 0.571 4.921 4.350 -0.000 0.000 0.249 121 T C 1.249 176.003 174.700 0.090 0.000 1.096 121 T CA 0.370 62.505 62.100 0.059 0.000 1.012 121 T CB 0.289 69.172 68.868 0.025 0.000 0.977 121 T HN 0.295 nan 8.240 nan 0.000 0.527 122 A N 3.414 126.255 122.820 0.035 0.000 2.466 122 A HA 0.512 4.832 4.320 -0.000 0.000 0.238 122 A C -1.829 175.944 177.584 0.314 0.000 1.074 122 A CA -1.161 50.936 52.037 0.100 0.000 0.774 122 A CB -0.217 18.747 19.000 -0.059 0.000 1.015 122 A HN 0.413 nan 8.150 nan 0.000 0.498 123 P HA 0.321 nan 4.420 nan 0.000 0.277 123 P C -0.542 176.947 177.300 0.314 0.000 1.240 123 P CA -0.134 63.114 63.100 0.245 0.000 0.798 123 P CB 1.245 33.025 31.700 0.135 0.000 0.979 124 S N -0.167 115.670 115.700 0.228 0.000 2.599 124 S HA 0.669 5.139 4.470 -0.000 0.000 0.287 124 S C 0.169 174.838 174.600 0.115 0.000 1.105 124 S CA -0.907 57.366 58.200 0.121 0.000 0.899 124 S CB 1.176 64.278 63.200 -0.164 0.000 1.100 124 S HN 0.533 nan 8.310 nan 0.000 0.482 125 G N 0.169 109.058 108.800 0.148 0.000 2.346 125 G HA2 0.522 4.482 3.960 -0.000 0.000 0.275 125 G HA3 0.522 4.482 3.960 -0.000 0.000 0.275 125 G C 0.912 175.938 174.900 0.211 0.000 1.190 125 G CA -0.027 45.209 45.100 0.226 0.000 1.015 125 G HN 2.182 nan 8.290 nan 0.000 0.441 126 A N 2.812 125.716 122.820 0.141 0.000 2.969 126 A HA -0.148 4.172 4.320 -0.000 0.000 0.252 126 A C 0.905 178.596 177.584 0.178 0.000 1.377 126 A CA 1.306 53.415 52.037 0.119 0.000 0.859 126 A CB -2.409 16.645 19.000 0.090 0.000 1.077 126 A HN 2.743 nan 8.150 nan 0.000 0.671 127 H N -1.353 117.735 119.070 0.030 0.000 2.591 127 H HA -0.158 4.398 4.556 -0.000 0.000 0.325 127 H C 1.006 176.316 175.328 -0.031 0.000 1.096 127 H CA 2.539 58.587 56.048 0.000 0.000 1.108 127 H CB -1.367 28.400 29.762 0.009 0.000 1.590 127 H HN 1.306 nan 8.280 nan 0.000 0.399 128 T N -2.001 112.400 114.554 -0.255 0.000 3.010 128 T HA 0.130 4.480 4.350 -0.000 0.000 0.257 128 T C 0.679 174.980 174.700 -0.664 0.000 1.020 128 T CA 0.130 62.009 62.100 -0.367 0.000 0.938 128 T CB 0.202 68.909 68.868 -0.268 0.000 1.049 128 T HN 0.576 nan 8.240 nan 0.000 0.522 129 E N 2.311 122.031 120.200 -0.800 0.000 2.183 129 E HA -0.121 4.229 4.350 -0.000 0.000 0.196 129 E C -2.350 173.138 176.600 -1.853 0.000 1.364 129 E CA 0.107 55.709 56.400 -1.330 0.000 0.700 129 E CB -0.892 28.446 29.700 -0.604 0.000 1.106 129 E HN 0.488 nan 8.360 nan 0.000 0.347 130 P HA 0.119 nan 4.420 nan 0.000 0.208 130 P C -1.090 175.888 177.300 -0.537 0.000 1.837 130 P CA -0.022 62.473 63.100 -1.009 0.000 0.953 130 P CB -0.782 30.365 31.700 -0.921 0.000 1.870 131 W N -0.841 120.386 121.300 -0.122 0.000 3.138 131 W HA 0.663 5.323 4.660 -0.000 0.000 0.331 131 W C -1.163 175.247 176.519 -0.182 0.000 1.166 131 W CA -1.291 55.934 57.345 -0.200 0.000 1.212 131 W CB -0.100 29.183 29.460 -0.296 0.000 1.399 131 W HN -0.311 nan 8.180 nan 0.000 0.514 132 T N 2.719 117.290 114.554 0.029 0.000 2.807 132 T HA 0.533 4.883 4.350 -0.000 0.000 0.279 132 T C -1.299 173.326 174.700 -0.124 0.000 0.993 132 T CA -0.402 61.725 62.100 0.045 0.000 0.970 132 T CB 0.743 69.620 68.868 0.016 0.000 0.950 132 T HN 0.226 nan 8.240 nan 0.000 0.441 133 F N 2.106 122.165 119.950 0.181 0.000 2.309 133 F HA 0.355 4.882 4.527 0.000 0.000 0.366 133 F C 0.364 176.243 175.800 0.132 0.000 1.104 133 F CA -0.968 57.116 58.000 0.141 0.000 1.179 133 F CB 0.598 39.634 39.000 0.059 0.000 1.437 133 F HN 0.221 nan 8.300 nan 0.000 0.528 134 V N 4.969 125.061 119.914 0.298 0.000 2.381 134 V HA 0.069 4.189 4.120 -0.000 0.000 0.257 134 V C 0.236 176.449 176.094 0.198 0.000 1.057 134 V CA -0.408 62.024 62.300 0.220 0.000 1.013 134 V CB 0.376 32.337 31.823 0.231 0.000 1.069 134 V HN 0.352 nan 8.190 nan 0.000 0.484 135 V N 6.617 126.623 119.914 0.153 0.000 2.455 135 V HA 0.302 4.422 4.120 -0.000 0.000 0.273 135 V C 0.130 176.280 176.094 0.092 0.000 1.045 135 V CA -0.104 62.265 62.300 0.115 0.000 0.976 135 V CB 1.578 33.453 31.823 0.087 0.000 0.993 135 V HN 0.647 nan 8.190 nan 0.000 0.475 136 V N 5.275 125.243 119.914 0.090 0.000 2.483 136 V HA 0.614 4.734 4.120 -0.000 0.000 0.297 136 V C 0.208 176.346 176.094 0.073 0.000 1.027 136 V CA -0.379 61.968 62.300 0.079 0.000 0.855 136 V CB 1.693 33.565 31.823 0.083 0.000 0.995 136 V HN 0.854 nan 8.190 nan 0.000 0.424 137 K N 4.216 124.656 120.400 0.067 0.000 2.387 137 K HA 0.280 4.600 4.320 -0.000 0.000 0.197 137 K C 0.636 177.281 176.600 0.075 0.000 1.127 137 K CA 0.654 56.983 56.287 0.069 0.000 0.950 137 K CB 0.127 32.661 32.500 0.057 0.000 1.017 137 K HN 0.824 nan 8.250 nan 0.000 0.519 138 D N 0.975 121.414 120.400 0.065 0.000 2.383 138 D HA 0.054 4.694 4.640 -0.000 0.000 0.252 138 D C -1.794 174.548 176.300 0.071 0.000 1.166 138 D CA -1.807 52.231 54.000 0.063 0.000 0.879 138 D CB 1.497 42.328 40.800 0.051 0.000 1.164 138 D HN -0.028 nan 8.370 nan 0.000 0.462 139 P HA -0.131 nan 4.420 nan 0.000 0.216 139 P C 0.457 177.809 177.300 0.087 0.000 1.150 139 P CA 0.944 64.089 63.100 0.075 0.000 0.843 139 P CB 0.219 31.953 31.700 0.057 0.000 0.787 140 D N -1.796 118.646 120.400 0.070 0.000 2.183 140 D HA -0.091 4.549 4.640 -0.000 0.000 0.203 140 D C 1.761 178.123 176.300 0.103 0.000 0.969 140 D CA 1.013 55.061 54.000 0.079 0.000 0.842 140 D CB -0.551 40.279 40.800 0.050 0.000 0.957 140 D HN 0.076 nan 8.370 nan 0.000 0.484 141 M N 0.907 120.556 119.600 0.082 0.000 2.193 141 M HA -0.023 4.457 4.480 -0.000 0.000 0.265 141 M C 1.631 177.978 176.300 0.078 0.000 1.071 141 M CA 1.400 56.744 55.300 0.073 0.000 1.140 141 M CB -0.058 32.579 32.600 0.062 0.000 1.369 141 M HN -0.244 nan 8.290 nan 0.000 0.423 142 K N -1.042 119.410 120.400 0.086 0.000 2.044 142 K HA -0.258 4.061 4.320 -0.000 0.000 0.210 142 K C 2.291 178.939 176.600 0.081 0.000 1.049 142 K CA 1.727 58.064 56.287 0.083 0.000 0.927 142 K CB -0.779 31.776 32.500 0.091 0.000 0.713 142 K HN 0.541 nan 8.250 nan 0.000 0.443 143 H N 1.023 120.107 119.070 0.023 0.000 2.423 143 H HA -0.023 4.533 4.556 -0.000 0.000 0.297 143 H C 1.719 177.055 175.328 0.014 0.000 1.075 143 H CA 1.171 57.228 56.048 0.014 0.000 1.342 143 H CB 0.453 30.223 29.762 0.013 0.000 1.395 143 H HN 0.016 nan 8.280 nan 0.000 0.530 144 K N 0.608 121.043 120.400 0.057 0.000 2.209 144 K HA -0.068 4.252 4.320 -0.000 0.000 0.204 144 K C 2.264 178.841 176.600 -0.039 0.000 1.048 144 K CA 0.521 56.815 56.287 0.012 0.000 0.940 144 K CB 0.003 32.530 32.500 0.045 0.000 0.729 144 K HN 0.429 nan 8.250 nan 0.000 0.451 145 I N 0.014 120.565 120.570 -0.032 0.000 2.333 145 I HA -0.175 3.995 4.170 -0.000 0.000 0.246 145 I C 2.708 178.783 176.117 -0.070 0.000 1.106 145 I CA 0.580 61.866 61.300 -0.024 0.000 1.411 145 I CB -0.150 37.858 38.000 0.012 0.000 1.082 145 I HN 0.112 nan 8.210 nan 0.000 0.420 146 R N 1.203 121.624 120.500 -0.133 0.000 2.080 146 R HA -0.208 4.132 4.340 -0.000 0.000 0.236 146 R C 2.150 178.333 176.300 -0.194 0.000 1.137 146 R CA 1.902 57.888 56.100 -0.190 0.000 0.943 146 R CB -0.153 29.977 30.300 -0.283 0.000 0.846 146 R HN 0.394 nan 8.270 nan 0.000 0.431 147 E N 0.170 120.211 120.200 -0.265 0.000 2.058 147 E HA -0.224 4.126 4.350 -0.000 0.000 0.194 147 E C 2.110 178.656 176.600 -0.091 0.000 0.997 147 E CA 1.631 57.927 56.400 -0.173 0.000 0.801 147 E CB -0.198 29.412 29.700 -0.150 0.000 0.746 147 E HN 0.402 nan 8.360 nan 0.000 0.450 148 I N 0.832 121.357 120.570 -0.074 0.000 2.163 148 I HA -0.297 3.873 4.170 -0.000 0.000 0.243 148 I C 2.391 178.483 176.117 -0.041 0.000 1.085 148 I CA 1.213 62.487 61.300 -0.044 0.000 1.347 148 I CB -0.250 37.735 38.000 -0.025 0.000 1.044 148 I HN 0.116 nan 8.210 nan 0.000 0.408 149 I N 0.264 120.809 120.570 -0.041 0.000 2.277 149 I HA -0.209 3.961 4.170 -0.000 0.000 0.243 149 I C 2.490 178.605 176.117 -0.003 0.000 1.094 149 I CA 1.146 62.432 61.300 -0.022 0.000 1.393 149 I CB -0.449 37.540 38.000 -0.019 0.000 1.078 149 I HN 0.189 nan 8.210 nan 0.000 0.417 150 E N 0.742 120.939 120.200 -0.004 0.000 2.114 150 E HA -0.336 4.014 4.350 -0.000 0.000 0.199 150 E C 2.022 178.620 176.600 -0.002 0.000 1.008 150 E CA 1.777 58.215 56.400 0.063 0.000 0.810 150 E CB -0.254 29.484 29.700 0.064 0.000 0.739 150 E HN 0.523 nan 8.360 nan 0.000 0.456 151 E N 0.561 120.732 120.200 -0.048 0.000 2.051 151 E HA -0.204 4.146 4.350 -0.000 0.000 0.192 151 E C 2.021 178.551 176.600 -0.117 0.000 0.991 151 E CA 1.039 57.381 56.400 -0.096 0.000 0.799 151 E CB 0.218 29.874 29.700 -0.073 0.000 0.748 151 E HN 0.167 nan 8.360 nan 0.000 0.449 152 E N 0.331 120.485 120.200 -0.075 0.000 2.072 152 E HA -0.165 4.185 4.350 -0.000 0.000 0.190 152 E C 2.038 178.587 176.600 -0.084 0.000 0.982 152 E CA 0.764 57.117 56.400 -0.079 0.000 0.803 152 E CB -0.130 29.537 29.700 -0.055 0.000 0.755 152 E HN 0.214 nan 8.360 nan 0.000 0.453 153 E N 1.330 121.513 120.200 -0.028 0.000 2.153 153 E HA -0.183 4.167 4.350 -0.000 0.000 0.194 153 E C 1.902 178.568 176.600 0.111 0.000 0.988 153 E CA 1.033 57.470 56.400 0.062 0.000 0.811 153 E CB -0.031 29.784 29.700 0.192 0.000 0.746 153 E HN 0.306 nan 8.360 nan 0.000 0.466 154 E N -0.106 119.978 120.200 -0.192 0.000 2.038 154 E HA -0.229 4.121 4.350 -0.000 0.000 0.195 154 E C 1.923 178.262 176.600 -0.436 0.000 1.000 154 E CA 1.629 57.569 56.400 -0.766 0.000 0.803 154 E CB -0.190 28.774 29.700 -1.227 0.000 0.750 154 E HN 0.276 nan 8.360 nan 0.000 0.448 155 I N 1.296 121.691 120.570 -0.293 0.000 2.335 155 I HA -0.292 3.878 4.170 -0.000 0.000 0.251 155 I C 2.001 178.026 176.117 -0.152 0.000 1.129 155 I CA 1.323 62.505 61.300 -0.195 0.000 1.402 155 I CB -0.384 37.528 38.000 -0.147 0.000 1.069 155 I HN 0.186 nan 8.210 nan 0.000 0.424 156 N N -0.366 118.239 118.700 -0.158 0.000 2.062 156 N HA -0.199 4.541 4.740 -0.000 0.000 0.191 156 N C 1.912 177.267 175.510 -0.258 0.000 1.042 156 N CA 1.272 54.180 53.050 -0.237 0.000 0.845 156 N CB -0.288 38.000 38.487 -0.331 0.000 1.024 156 N HN 0.185 nan 8.380 nan 0.000 0.424 157 Y N 0.721 120.940 120.300 -0.136 0.000 2.081 157 Y HA -0.230 4.320 4.550 -0.000 0.000 0.280 157 Y C 2.491 178.362 175.900 -0.047 0.000 1.163 157 Y CA 1.362 59.432 58.100 -0.051 0.000 1.135 157 Y CB -0.334 38.228 38.460 0.170 0.000 0.970 157 Y HN 0.072 nan 8.280 nan 0.000 0.498 158 M N -0.534 119.108 119.600 0.069 0.000 2.117 158 M HA -0.185 4.295 4.480 -0.000 0.000 0.262 158 M C 1.921 178.211 176.300 -0.016 0.000 1.065 158 M CA 1.974 57.274 55.300 -0.000 0.000 1.114 158 M CB -0.231 32.301 32.600 -0.114 0.000 1.361 158 M HN 0.154 nan 8.290 nan 0.000 0.408 159 K N -2.363 118.007 120.400 -0.050 0.000 2.485 159 K HA 0.208 4.528 4.320 -0.000 0.000 0.200 159 K C 1.865 178.438 176.600 -0.045 0.000 1.344 159 K CA 0.027 56.290 56.287 -0.040 0.000 0.948 159 K CB 0.325 32.798 32.500 -0.046 0.000 1.454 159 K HN 0.010 nan 8.250 nan 0.000 0.502 160 R N 0.267 120.719 120.500 -0.080 0.000 2.090 160 R HA 0.087 4.427 4.340 -0.000 0.000 0.228 160 R C 2.141 178.395 176.300 -0.077 0.000 1.110 160 R CA 1.578 57.633 56.100 -0.075 0.000 0.973 160 R CB -0.063 30.178 30.300 -0.097 0.000 0.869 160 R HN 0.199 nan 8.270 nan 0.000 0.440 161 M N -0.228 119.256 119.600 -0.193 0.000 2.254 161 M HA 0.112 4.592 4.480 -0.000 0.000 0.265 161 M C 0.822 177.192 176.300 0.117 0.000 1.066 161 M CA 0.973 56.143 55.300 -0.216 0.000 1.123 161 M CB 0.059 32.148 32.600 -0.851 0.000 1.388 161 M HN 0.288 nan 8.290 nan 0.000 0.425 162 G N 0.497 109.328 108.800 0.051 0.000 2.629 162 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.686 162 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.686 162 G C -0.179 174.786 174.900 0.109 0.000 1.232 162 G CA -0.432 44.728 45.100 0.100 0.000 0.803 162 G HN 0.268 nan 8.290 nan 0.000 0.638 163 K N 0.122 120.577 120.400 0.092 0.000 2.044 163 K HA -0.168 4.152 4.320 -0.000 0.000 0.210 163 K C 2.688 179.359 176.600 0.119 0.000 1.049 163 K CA 1.878 58.219 56.287 0.091 0.000 0.927 163 K CB -0.067 32.474 32.500 0.070 0.000 0.713 163 K HN 0.507 nan 8.250 nan 0.000 0.443 164 R N 0.293 120.869 120.500 0.127 0.000 2.103 164 R HA -0.218 4.122 4.340 -0.000 0.000 0.234 164 R C 2.140 178.566 176.300 0.209 0.000 1.132 164 R CA 1.976 58.154 56.100 0.131 0.000 0.925 164 R CB -0.546 29.812 30.300 0.098 0.000 0.842 164 R HN 0.371 nan 8.270 nan 0.000 0.430 165 W N 0.746 122.049 121.300 0.004 0.000 2.321 165 W HA -0.202 4.458 4.660 -0.000 0.000 0.306 165 W C 1.837 178.362 176.519 0.010 0.000 1.217 165 W CA 1.565 58.907 57.345 -0.007 0.000 1.257 165 W CB -0.781 28.659 29.460 -0.034 0.000 1.145 165 W HN 0.070 nan 8.180 nan 0.000 0.509 166 V N 0.282 120.329 119.914 0.221 0.000 2.343 166 V HA -0.324 3.795 4.120 -0.000 0.000 0.247 166 V C 2.318 178.520 176.094 0.180 0.000 1.051 166 V CA 2.462 64.849 62.300 0.146 0.000 1.036 166 V CB -1.461 30.445 31.823 0.139 0.000 0.654 166 V HN 0.095 nan 8.190 nan 0.000 0.451 167 T N -0.199 114.451 114.554 0.159 0.000 2.684 167 T HA -0.208 4.142 4.350 -0.000 0.000 0.267 167 T C 1.650 176.429 174.700 0.131 0.000 1.036 167 T CA 1.760 63.934 62.100 0.125 0.000 1.148 167 T CB -0.429 68.499 68.868 0.099 0.000 0.863 167 T HN 0.487 nan 8.240 nan 0.000 0.436 168 D N 1.199 121.695 120.400 0.160 0.000 2.221 168 D HA -0.025 4.615 4.640 -0.000 0.000 0.204 168 D C 1.809 178.205 176.300 0.159 0.000 0.982 168 D CA 0.767 54.853 54.000 0.142 0.000 0.857 168 D CB -0.214 40.663 40.800 0.128 0.000 0.934 168 D HN 0.370 nan 8.370 nan 0.000 0.475 169 L N 0.280 121.627 121.223 0.207 0.000 2.591 169 L HA 0.015 4.355 4.340 -0.000 0.000 0.228 169 L C 2.113 179.070 176.870 0.144 0.000 1.133 169 L CA 0.039 54.995 54.840 0.193 0.000 0.880 169 L CB -0.001 42.201 42.059 0.239 0.000 1.033 169 L HN -0.207 nan 8.230 nan 0.000 0.450 170 K N 1.711 122.184 120.400 0.121 0.000 1.987 170 K HA -0.210 4.110 4.320 -0.000 0.000 0.216 170 K C 2.003 178.642 176.600 0.065 0.000 1.051 170 K CA 1.790 58.127 56.287 0.083 0.000 0.942 170 K CB -0.600 31.942 32.500 0.069 0.000 0.722 170 K HN 0.398 nan 8.250 nan 0.000 0.444 171 K N 1.154 121.591 120.400 0.061 0.000 2.228 171 K HA -0.166 4.154 4.320 -0.000 0.000 0.205 171 K C 2.008 178.641 176.600 0.054 0.000 1.045 171 K CA 1.606 57.923 56.287 0.050 0.000 0.931 171 K CB -0.516 32.011 32.500 0.045 0.000 0.727 171 K HN 0.129 nan 8.250 nan 0.000 0.458 172 L N 0.406 121.669 121.223 0.066 0.000 2.492 172 L HA 0.132 4.472 4.340 -0.000 0.000 0.223 172 L C 0.560 177.467 176.870 0.062 0.000 1.132 172 L CA 0.181 55.061 54.840 0.066 0.000 0.850 172 L CB -0.362 41.742 42.059 0.074 0.000 0.966 172 L HN 0.166 nan 8.230 nan 0.000 0.454 173 R N -0.210 120.321 120.500 0.052 0.000 3.641 173 R HA -0.143 4.197 4.340 -0.000 0.000 0.286 173 R C 0.033 176.333 176.300 -0.000 0.000 1.153 173 R CA 0.774 56.889 56.100 0.025 0.000 0.775 173 R CB -2.664 27.659 30.300 0.038 0.000 1.215 173 R HN 0.466 nan 8.270 nan 0.000 0.474 174 T N -1.053 113.513 114.554 0.019 0.000 2.909 174 T HA 0.544 4.894 4.350 -0.000 0.000 0.286 174 T C 0.456 175.061 174.700 -0.159 0.000 1.002 174 T CA -0.491 61.610 62.100 0.001 0.000 1.074 174 T CB 2.002 70.945 68.868 0.125 0.000 0.984 174 T HN 0.376 nan 8.240 nan 0.000 0.495 175 N N -0.077 118.435 118.700 -0.313 0.000 3.439 175 N HA 0.409 5.149 4.740 -0.000 0.000 0.343 175 N C 0.130 175.384 175.510 -0.426 0.000 1.597 175 N CA -1.193 51.391 53.050 -0.776 0.000 0.733 175 N CB -0.058 37.925 38.487 -0.839 0.000 1.973 175 N HN 0.813 nan 8.380 nan 0.000 0.646 176 W N -0.829 120.251 121.300 -0.368 0.000 3.180 176 W HA 0.540 5.200 4.660 -0.000 0.000 0.254 176 W C -0.728 175.735 176.519 -0.094 0.000 1.318 176 W CA -0.654 56.642 57.345 -0.081 0.000 1.608 176 W CB -0.393 29.061 29.460 -0.009 0.000 1.124 176 W HN 0.137 nan 8.180 nan 0.000 0.694 177 I N 3.498 123.912 120.570 -0.259 0.000 2.352 177 I HA 0.127 4.297 4.170 -0.000 0.000 0.290 177 I C 0.092 176.099 176.117 -0.182 0.000 1.036 177 I CA -0.249 60.947 61.300 -0.174 0.000 1.336 177 I CB 0.786 38.645 38.000 -0.236 0.000 1.407 177 I HN -0.192 nan 8.210 nan 0.000 0.497 178 K N 7.237 127.498 120.400 -0.232 0.000 2.606 178 K HA 0.247 4.567 4.320 -0.000 0.000 0.196 178 K C 0.493 176.761 176.600 -0.554 0.000 1.048 178 K CA -0.185 55.783 56.287 -0.532 0.000 1.017 178 K CB 0.815 32.989 32.500 -0.542 0.000 1.413 178 K HN 0.554 nan 8.250 nan 0.000 0.568 179 E N 0.172 120.162 120.200 -0.349 0.000 2.110 179 E HA -0.200 4.150 4.350 -0.000 0.000 0.193 179 E C 1.271 177.795 176.600 -0.127 0.000 0.988 179 E CA 1.492 57.795 56.400 -0.161 0.000 0.804 179 E CB -0.218 29.469 29.700 -0.021 0.000 0.745 179 E HN 0.597 nan 8.360 nan 0.000 0.458 180 Y N 0.121 120.415 120.300 -0.011 0.000 2.365 180 Y HA -0.168 4.382 4.550 -0.000 0.000 0.287 180 Y C 1.900 177.802 175.900 0.005 0.000 1.162 180 Y CA 0.520 58.615 58.100 -0.008 0.000 1.260 180 Y CB -0.701 37.728 38.460 -0.052 0.000 0.976 180 Y HN -0.055 nan 8.280 nan 0.000 0.548 181 L N 0.288 121.420 121.223 -0.153 0.000 2.141 181 L HA -0.142 4.198 4.340 -0.000 0.000 0.209 181 L C 1.924 178.813 176.870 0.031 0.000 1.094 181 L CA 1.282 56.108 54.840 -0.023 0.000 0.763 181 L CB -0.441 41.534 42.059 -0.139 0.000 0.908 181 L HN 0.288 nan 8.230 nan 0.000 0.437 182 D N -0.606 119.807 120.400 0.023 0.000 2.144 182 D HA -0.114 4.526 4.640 -0.000 0.000 0.207 182 D C 2.279 178.624 176.300 0.076 0.000 0.970 182 D CA 2.016 56.061 54.000 0.074 0.000 0.853 182 D CB -0.171 40.692 40.800 0.105 0.000 1.007 182 D HN 0.319 nan 8.370 nan 0.000 0.469 183 T N 0.225 114.825 114.554 0.077 0.000 2.746 183 T HA -0.034 4.316 4.350 -0.000 0.000 0.267 183 T C 1.238 175.988 174.700 0.083 0.000 1.039 183 T CA 0.891 63.039 62.100 0.080 0.000 1.142 183 T CB -0.534 68.392 68.868 0.096 0.000 0.866 183 T HN 0.137 nan 8.240 nan 0.000 0.444 184 A N 4.027 126.913 122.820 0.110 0.000 2.591 184 A HA 0.252 4.572 4.320 -0.000 0.000 0.244 184 A C -0.297 177.333 177.584 0.076 0.000 1.031 184 A CA -0.512 51.583 52.037 0.095 0.000 0.767 184 A CB -0.008 19.064 19.000 0.120 0.000 0.942 184 A HN 0.447 nan 8.150 nan 0.000 0.514 185 P HA 0.021 nan 4.420 nan 0.000 0.221 185 P C 0.035 177.384 177.300 0.082 0.000 1.150 185 P CA 0.947 64.097 63.100 0.083 0.000 0.800 185 P CB 0.118 31.872 31.700 0.089 0.000 0.787 186 V N 0.240 120.189 119.914 0.059 0.000 2.891 186 V HA 0.268 4.388 4.120 -0.000 0.000 0.304 186 V C -0.501 175.626 176.094 0.054 0.000 1.171 186 V CA -0.711 61.621 62.300 0.054 0.000 0.943 186 V CB 2.782 34.624 31.823 0.033 0.000 1.037 186 V HN -0.155 nan 8.190 nan 0.000 0.427 187 L N 5.380 126.644 121.223 0.068 0.000 2.287 187 L HA 0.630 4.969 4.340 -0.000 0.000 0.287 187 L C -0.661 176.258 176.870 0.081 0.000 1.022 187 L CA -0.479 54.406 54.840 0.075 0.000 0.814 187 L CB 1.694 43.806 42.059 0.088 0.000 1.217 187 L HN 0.475 nan 8.230 nan 0.000 0.420 188 I N 4.393 125.009 120.570 0.076 0.000 2.315 188 I HA 0.269 4.439 4.170 -0.000 0.000 0.291 188 I C -0.632 175.547 176.117 0.103 0.000 1.006 188 I CA -0.585 60.783 61.300 0.114 0.000 1.265 188 I CB 1.472 39.549 38.000 0.129 0.000 1.387 188 I HN 0.339 nan 8.210 nan 0.000 0.475 189 L N 7.816 129.118 121.223 0.132 0.000 2.265 189 L HA 0.464 4.804 4.340 -0.000 0.000 0.289 189 L C -0.109 176.793 176.870 0.053 0.000 1.033 189 L CA -0.035 54.836 54.840 0.052 0.000 0.814 189 L CB 1.088 43.222 42.059 0.124 0.000 1.203 189 L HN 0.433 nan 8.230 nan 0.000 0.423 190 I N 3.718 124.225 120.570 -0.106 0.000 2.342 190 I HA 0.315 4.485 4.170 -0.000 0.000 0.291 190 I C -0.591 175.327 176.117 -0.332 0.000 1.010 190 I CA -0.101 61.091 61.300 -0.180 0.000 1.308 190 I CB 0.521 38.427 38.000 -0.158 0.000 1.400 190 I HN 0.340 nan 8.210 nan 0.000 0.488 191 F N 5.313 125.154 119.950 -0.182 0.000 2.508 191 F HA 0.451 4.978 4.527 -0.000 0.000 0.325 191 F C 0.230 175.956 175.800 -0.123 0.000 1.090 191 F CA -0.843 57.083 58.000 -0.123 0.000 0.945 191 F CB 1.655 40.587 39.000 -0.113 0.000 1.156 191 F HN 0.351 nan 8.300 nan 0.000 0.463 192 K N 1.617 122.060 120.400 0.072 0.000 2.095 192 K HA 0.557 4.877 4.320 -0.000 0.000 0.252 192 K C -1.268 175.359 176.600 0.046 0.000 0.977 192 K CA -1.039 55.277 56.287 0.048 0.000 0.900 192 K CB 1.051 33.571 32.500 0.034 0.000 1.060 192 K HN 0.575 nan 8.250 nan 0.000 0.449 193 Q N 1.425 121.241 119.800 0.027 0.000 2.398 193 Q HA 0.089 4.429 4.340 -0.000 0.000 0.251 193 Q C 0.935 177.035 176.000 0.166 0.000 0.999 193 Q CA -0.591 55.260 55.803 0.080 0.000 0.874 193 Q CB 1.497 30.343 28.738 0.179 0.000 1.215 193 Q HN 0.656 nan 8.270 nan 0.000 0.470 194 V N -0.096 119.838 119.914 0.034 0.000 2.626 194 V HA -0.126 3.994 4.120 -0.000 0.000 0.252 194 V C 0.351 176.440 176.094 -0.008 0.000 1.067 194 V CA 1.397 63.714 62.300 0.029 0.000 1.081 194 V CB -1.098 30.741 31.823 0.026 0.000 0.686 194 V HN 0.878 nan 8.190 nan 0.000 0.468 195 H N -2.464 116.520 119.070 -0.143 0.000 2.990 195 H HA 0.869 5.425 4.556 -0.000 0.000 0.343 195 H C -0.109 174.779 175.328 -0.734 0.000 1.270 195 H CA -0.315 55.378 56.048 -0.591 0.000 1.118 195 H CB 1.300 30.741 29.762 -0.536 0.000 1.861 195 H HN 0.245 nan 8.280 nan 0.000 0.544 196 G N -0.609 107.566 108.800 -1.042 0.000 3.251 196 G HA2 0.569 4.529 3.960 -0.000 0.000 0.248 196 G HA3 0.569 4.529 3.960 -0.000 0.000 0.248 196 G C -1.737 172.671 174.900 -0.821 0.000 1.320 196 G CA -0.972 43.748 45.100 -0.633 0.000 0.982 196 G HN 0.375 nan 8.290 nan 0.000 0.575 197 F N 0.252 120.112 119.950 -0.151 0.000 2.585 197 F HA 0.650 5.177 4.527 -0.000 0.000 0.319 197 F C 0.678 176.442 175.800 -0.061 0.000 1.165 197 F CA -0.795 57.136 58.000 -0.115 0.000 0.949 197 F CB 1.881 40.792 39.000 -0.147 0.000 1.218 197 F HN 0.662 nan 8.300 nan 0.000 0.453 198 A N 1.968 124.849 122.820 0.102 0.000 2.366 198 A HA 0.563 4.883 4.320 -0.000 0.000 0.250 198 A C 1.549 179.182 177.584 0.081 0.000 1.099 198 A CA 0.299 52.376 52.037 0.067 0.000 0.794 198 A CB -0.156 18.867 19.000 0.039 0.000 1.056 198 A HN 1.223 nan 8.150 nan 0.000 0.499 199 A N 1.027 123.880 122.820 0.055 0.000 1.920 199 A HA -0.321 3.999 4.320 -0.000 0.000 0.229 199 A C 1.580 179.186 177.584 0.036 0.000 1.516 199 A CA 2.481 54.543 52.037 0.042 0.000 0.714 199 A CB -1.281 17.739 19.000 0.033 0.000 0.845 199 A HN 1.091 nan 8.150 nan 0.000 0.493 200 N N -1.088 117.635 118.700 0.038 0.000 2.370 200 N HA 0.272 5.012 4.740 -0.000 0.000 0.198 200 N C 1.033 176.563 175.510 0.034 0.000 1.156 200 N CA 1.000 54.067 53.050 0.029 0.000 0.839 200 N CB 0.158 38.660 38.487 0.025 0.000 0.989 200 N HN 1.039 nan 8.380 nan 0.000 0.468 201 G N 0.549 109.382 108.800 0.055 0.000 2.184 201 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.264 201 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.264 201 G C 0.058 175.060 174.900 0.170 0.000 0.975 201 G CA 0.149 45.288 45.100 0.065 0.000 0.642 201 G HN 0.318 nan 8.290 nan 0.000 0.536 202 K N 1.115 121.596 120.400 0.135 0.000 2.143 202 K HA 0.481 4.800 4.320 -0.000 0.000 0.272 202 K C 0.794 177.427 176.600 0.055 0.000 1.001 202 K CA -0.626 55.721 56.287 0.101 0.000 0.915 202 K CB 0.703 33.218 32.500 0.026 0.000 1.047 202 K HN 0.356 nan 8.250 nan 0.000 0.458 203 K N 2.484 122.823 120.400 -0.103 0.000 2.485 203 K HA 0.017 4.337 4.320 -0.000 0.000 0.277 203 K C 0.045 176.450 176.600 -0.325 0.000 0.990 203 K CA 0.547 56.570 56.287 -0.441 0.000 0.994 203 K CB 0.430 32.608 32.500 -0.537 0.000 0.906 203 K HN 0.277 nan 8.250 nan 0.000 0.488 204 K N 1.612 121.773 120.400 -0.398 0.000 2.123 204 K HA 0.283 4.603 4.320 -0.000 0.000 0.259 204 K C -0.421 175.928 176.600 -0.420 0.000 0.960 204 K CA -0.876 55.234 56.287 -0.296 0.000 0.872 204 K CB 1.574 33.958 32.500 -0.193 0.000 1.079 204 K HN 0.176 nan 8.250 nan 0.000 0.440 205 V N 2.184 121.892 119.914 -0.343 0.000 2.686 205 V HA 0.039 4.159 4.120 -0.000 0.000 0.295 205 V C 0.057 175.845 176.094 -0.510 0.000 1.055 205 V CA -0.160 61.828 62.300 -0.519 0.000 1.050 205 V CB 0.289 31.726 31.823 -0.644 0.000 0.984 205 V HN 0.719 nan 8.190 nan 0.000 0.482 206 H N 3.364 122.123 119.070 -0.518 0.000 2.530 206 H HA 0.337 4.893 4.556 -0.000 0.000 0.246 206 H C -1.037 174.079 175.328 -0.355 0.000 1.346 206 H CA -0.750 55.098 56.048 -0.334 0.000 1.424 206 H CB 0.289 29.931 29.762 -0.200 0.000 1.445 206 H HN 0.632 nan 8.280 nan 0.000 0.511 207 Y N 1.040 121.360 120.300 0.032 0.000 2.881 207 Y HA -0.208 4.342 4.550 -0.000 0.000 0.335 207 Y C 0.392 176.320 175.900 0.046 0.000 1.263 207 Y CA 0.247 58.302 58.100 -0.075 0.000 1.572 207 Y CB -0.506 37.956 38.460 0.002 0.000 1.237 207 Y HN 0.569 nan 8.280 nan 0.000 0.568 208 Y N 0.834 121.213 120.300 0.133 0.000 3.037 208 Y HA -0.367 4.183 4.550 -0.000 0.000 0.204 208 Y C 1.096 177.035 175.900 0.064 0.000 1.275 208 Y CA 0.502 58.658 58.100 0.092 0.000 1.066 208 Y CB -1.816 36.706 38.460 0.102 0.000 1.305 208 Y HN 0.759 nan 8.280 nan 0.000 0.499 209 N N -0.453 118.320 118.700 0.121 0.000 2.300 209 N HA -0.127 4.613 4.740 -0.000 0.000 0.179 209 N C 1.521 177.087 175.510 0.094 0.000 1.016 209 N CA 1.333 54.424 53.050 0.069 0.000 0.876 209 N CB -0.177 38.328 38.487 0.030 0.000 0.979 209 N HN 0.709 nan 8.380 nan 0.000 0.432 210 E N 0.509 120.769 120.200 0.099 0.000 2.047 210 E HA -0.061 4.289 4.350 -0.000 0.000 0.191 210 E C 1.721 178.389 176.600 0.113 0.000 0.987 210 E CA 0.996 57.450 56.400 0.090 0.000 0.799 210 E CB -0.089 29.653 29.700 0.070 0.000 0.752 210 E HN 0.421 nan 8.360 nan 0.000 0.449 211 I N 0.717 121.372 120.570 0.141 0.000 2.208 211 I HA -0.292 3.878 4.170 -0.000 0.000 0.245 211 I C 2.428 178.634 176.117 0.148 0.000 1.097 211 I CA 1.067 62.444 61.300 0.128 0.000 1.363 211 I CB -0.196 37.877 38.000 0.121 0.000 1.051 211 I HN 0.065 nan 8.210 nan 0.000 0.413 212 S N 0.310 116.123 115.700 0.189 0.000 2.368 212 S HA -0.134 4.336 4.470 -0.000 0.000 0.225 212 S C 2.087 176.916 174.600 0.380 0.000 1.030 212 S CA 1.352 59.712 58.200 0.267 0.000 0.999 212 S CB -0.424 62.908 63.200 0.220 0.000 0.844 212 S HN 0.246 nan 8.310 nan 0.000 0.459 213 V N 1.800 121.906 119.914 0.320 0.000 2.358 213 V HA -0.122 3.998 4.120 -0.000 0.000 0.246 213 V C 2.439 178.626 176.094 0.155 0.000 1.047 213 V CA 1.729 64.222 62.300 0.322 0.000 1.035 213 V CB -0.976 30.976 31.823 0.215 0.000 0.658 213 V HN 0.418 nan 8.190 nan 0.000 0.452 214 S N 0.180 115.948 115.700 0.114 0.000 2.359 214 S HA -0.169 4.301 4.470 -0.000 0.000 0.224 214 S C 1.922 176.563 174.600 0.069 0.000 1.035 214 S CA 1.787 60.029 58.200 0.070 0.000 1.018 214 S CB -0.396 62.839 63.200 0.058 0.000 0.876 214 S HN 0.483 nan 8.310 nan 0.000 0.448 215 I N 1.828 122.453 120.570 0.092 0.000 2.151 215 I HA -0.290 3.880 4.170 -0.000 0.000 0.243 215 I C 2.667 178.810 176.117 0.043 0.000 1.080 215 I CA 1.270 62.616 61.300 0.076 0.000 1.339 215 I CB -0.483 37.578 38.000 0.102 0.000 1.039 215 I HN 0.280 nan 8.210 nan 0.000 0.409 216 A N -0.510 122.326 122.820 0.026 0.000 1.908 216 A HA -0.329 3.991 4.320 -0.000 0.000 0.218 216 A C 2.525 180.089 177.584 -0.034 0.000 1.181 216 A CA 2.079 54.035 52.037 -0.134 0.000 0.627 216 A CB -1.468 17.236 19.000 -0.494 0.000 0.818 216 A HN 0.664 nan 8.150 nan 0.000 0.445 217 C N -0.464 118.856 119.300 0.034 0.000 2.435 217 C HA 0.080 4.540 4.460 -0.000 0.000 0.279 217 C C 2.881 177.886 174.990 0.024 0.000 1.321 217 C CA 0.969 60.021 59.018 0.058 0.000 1.752 217 C CB -1.705 26.067 27.740 0.052 0.000 1.959 217 C HN 0.617 nan 8.230 nan 0.000 0.500 218 G N 0.944 109.755 108.800 0.019 0.000 2.491 218 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.218 218 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.218 218 G C 1.603 176.509 174.900 0.010 0.000 1.180 218 G CA 1.238 46.348 45.100 0.015 0.000 0.774 218 G HN 0.591 nan 8.290 nan 0.000 0.562 219 L N -0.132 121.090 121.223 -0.001 0.000 2.042 219 L HA -0.069 4.271 4.340 -0.000 0.000 0.210 219 L C 2.843 179.692 176.870 -0.036 0.000 1.076 219 L CA 0.668 55.501 54.840 -0.012 0.000 0.749 219 L CB -0.520 41.510 42.059 -0.050 0.000 0.893 219 L HN 0.205 nan 8.230 nan 0.000 0.432 220 L N -0.194 120.994 121.223 -0.058 0.000 2.012 220 L HA -0.263 4.077 4.340 -0.000 0.000 0.210 220 L C 2.587 179.431 176.870 -0.043 0.000 1.073 220 L CA 1.422 56.218 54.840 -0.073 0.000 0.748 220 L CB -0.139 41.895 42.059 -0.042 0.000 0.891 220 L HN 0.245 nan 8.230 nan 0.000 0.431 221 L N -0.707 120.502 121.223 -0.024 0.000 2.079 221 L HA -0.222 4.118 4.340 -0.000 0.000 0.210 221 L C 2.759 179.609 176.870 -0.032 0.000 1.081 221 L CA 1.208 56.031 54.840 -0.030 0.000 0.752 221 L CB -0.824 41.218 42.059 -0.028 0.000 0.896 221 L HN 0.336 nan 8.230 nan 0.000 0.433 222 A N -0.119 122.693 122.820 -0.013 0.000 1.968 222 A HA -0.054 4.266 4.320 -0.000 0.000 0.217 222 A C 2.521 180.118 177.584 0.022 0.000 1.169 222 A CA 1.451 53.492 52.037 0.006 0.000 0.638 222 A CB -0.471 18.577 19.000 0.081 0.000 0.812 222 A HN 0.390 nan 8.150 nan 0.000 0.446 223 A N -0.245 122.576 122.820 0.003 0.000 1.898 223 A HA 0.043 4.363 4.320 -0.000 0.000 0.216 223 A C 2.147 179.718 177.584 -0.023 0.000 1.181 223 A CA 1.305 53.337 52.037 -0.007 0.000 0.620 223 A CB -0.535 18.439 19.000 -0.044 0.000 0.819 223 A HN 0.445 nan 8.150 nan 0.000 0.442 224 L N -1.072 120.127 121.223 -0.041 0.000 1.994 224 L HA -0.252 4.088 4.340 -0.000 0.000 0.208 224 L C 2.871 179.716 176.870 -0.041 0.000 1.071 224 L CA 1.797 56.607 54.840 -0.051 0.000 0.745 224 L CB -0.502 41.522 42.059 -0.060 0.000 0.892 224 L HN 0.431 nan 8.230 nan 0.000 0.431 225 Q N 0.676 120.452 119.800 -0.040 0.000 2.029 225 Q HA -0.294 4.046 4.340 -0.000 0.000 0.209 225 Q C 1.903 177.891 176.000 -0.020 0.000 0.999 225 Q CA 2.459 58.237 55.803 -0.041 0.000 0.857 225 Q CB -0.473 28.224 28.738 -0.068 0.000 0.926 225 Q HN 0.380 nan 8.270 nan 0.000 0.415 226 N N -0.818 117.885 118.700 0.004 0.000 2.137 226 N HA -0.152 4.588 4.740 -0.000 0.000 0.190 226 N C 1.066 176.586 175.510 0.017 0.000 1.017 226 N CA 1.689 54.758 53.050 0.033 0.000 0.859 226 N CB -0.392 38.139 38.487 0.073 0.000 1.002 226 N HN 0.355 nan 8.380 nan 0.000 0.428 227 A N -1.456 121.365 122.820 0.001 0.000 2.238 227 A HA 0.411 4.731 4.320 -0.000 0.000 0.208 227 A C 1.517 179.104 177.584 0.005 0.000 1.177 227 A CA 0.745 52.781 52.037 -0.002 0.000 0.804 227 A CB -0.525 18.462 19.000 -0.022 0.000 0.823 227 A HN 0.534 nan 8.150 nan 0.000 0.482 228 G N -1.702 107.101 108.800 0.006 0.000 2.176 228 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.232 228 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.232 228 G C 0.057 174.966 174.900 0.015 0.000 0.986 228 G CA 0.257 45.378 45.100 0.034 0.000 0.643 228 G HN 0.410 nan 8.290 nan 0.000 0.522 229 L N 0.156 121.347 121.223 -0.053 0.000 2.365 229 L HA 0.881 5.221 4.340 -0.000 0.000 0.267 229 L C 0.973 177.801 176.870 -0.070 0.000 1.033 229 L CA -1.119 53.652 54.840 -0.114 0.000 0.802 229 L CB 1.695 43.642 42.059 -0.187 0.000 1.267 229 L HN 0.336 nan 8.230 nan 0.000 0.457 230 V N -2.432 117.438 119.914 -0.075 0.000 3.113 230 V HA 0.958 5.078 4.120 -0.000 0.000 0.316 230 V C -0.506 175.539 176.094 -0.080 0.000 1.125 230 V CA -0.203 62.062 62.300 -0.058 0.000 1.026 230 V CB 1.936 33.744 31.823 -0.025 0.000 1.080 230 V HN 0.894 nan 8.190 nan 0.000 0.444 231 T N -0.204 114.295 114.554 -0.091 0.000 2.663 231 T HA 0.520 4.869 4.350 -0.000 0.000 0.305 231 T C -2.105 172.502 174.700 -0.156 0.000 1.660 231 T CA 0.305 62.330 62.100 -0.126 0.000 0.976 231 T CB 1.372 70.181 68.868 -0.098 0.000 1.705 231 T HN 2.107 nan 8.240 nan 0.000 0.494 232 V N 1.793 121.583 119.914 -0.207 0.000 2.686 232 V HA 0.691 4.811 4.120 -0.000 0.000 0.306 232 V C -0.333 175.676 176.094 -0.142 0.000 1.065 232 V CA -0.238 61.943 62.300 -0.198 0.000 0.894 232 V CB 2.048 33.690 31.823 -0.302 0.000 1.004 232 V HN 1.080 nan 8.190 nan 0.000 0.424 233 T N 5.373 119.877 114.554 -0.084 0.000 2.799 233 T HA 0.428 4.778 4.350 -0.000 0.000 0.296 233 T C 0.144 174.824 174.700 -0.033 0.000 0.947 233 T CA 0.411 62.483 62.100 -0.048 0.000 1.141 233 T CB 0.219 69.071 68.868 -0.027 0.000 0.891 233 T HN 1.041 nan 8.240 nan 0.000 0.533 234 T N -0.364 114.179 114.554 -0.019 0.000 2.876 234 T HA 0.628 4.978 4.350 -0.000 0.000 0.289 234 T C -0.136 174.573 174.700 0.015 0.000 1.014 234 T CA -1.077 61.032 62.100 0.016 0.000 0.986 234 T CB 1.563 70.462 68.868 0.052 0.000 1.021 234 T HN 0.439 nan 8.240 nan 0.000 0.458 235 T N 0.655 115.229 114.554 0.034 0.000 2.947 235 T HA 0.512 4.862 4.350 -0.000 0.000 0.337 235 T C -2.788 171.928 174.700 0.027 0.000 1.139 235 T CA -1.650 60.467 62.100 0.027 0.000 0.992 235 T CB 0.251 69.152 68.868 0.055 0.000 1.043 235 T HN 0.459 nan 8.240 nan 0.000 0.498 236 P HA 0.225 nan 4.420 nan 0.000 0.260 236 P C 0.361 177.648 177.300 -0.021 0.000 1.651 236 P CA -0.661 62.436 63.100 -0.005 0.000 1.139 236 P CB 0.099 31.798 31.700 -0.001 0.000 1.756 237 L N 3.135 124.342 121.223 -0.027 0.000 2.628 237 L HA -0.189 4.151 4.340 -0.000 0.000 0.292 237 L C 0.621 177.468 176.870 -0.038 0.000 1.250 237 L CA 0.797 55.623 54.840 -0.024 0.000 0.892 237 L CB -0.368 41.654 42.059 -0.062 0.000 1.138 237 L HN 0.551 nan 8.230 nan 0.000 0.502 238 N N 0.713 119.400 118.700 -0.021 0.000 2.778 238 N HA -0.241 4.499 4.740 -0.000 0.000 0.249 238 N C 0.479 175.977 175.510 -0.021 0.000 1.069 238 N CA 1.123 54.160 53.050 -0.022 0.000 0.831 238 N CB -1.498 36.968 38.487 -0.035 0.000 1.142 238 N HN 0.581 nan 8.380 nan 0.000 0.573 239 C N -0.989 118.298 119.300 -0.021 0.000 2.799 239 C HA 0.304 4.764 4.460 -0.000 0.000 0.267 239 C C 2.718 177.706 174.990 -0.003 0.000 1.257 239 C CA 0.110 59.119 59.018 -0.015 0.000 1.702 239 C CB -1.039 26.690 27.740 -0.018 0.000 1.934 239 C HN 0.747 nan 8.230 nan 0.000 0.594 240 G N 2.858 111.654 108.800 -0.007 0.000 2.514 240 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.217 240 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.217 240 G C -0.414 174.514 174.900 0.046 0.000 1.198 240 G CA 1.179 46.282 45.100 0.004 0.000 0.780 240 G HN 0.363 nan 8.290 nan 0.000 0.565 241 P HA -0.086 nan 4.420 nan 0.000 0.216 241 P C 1.925 179.250 177.300 0.042 0.000 1.153 241 P CA 1.223 64.347 63.100 0.041 0.000 0.858 241 P CB -0.076 31.639 31.700 0.025 0.000 0.789 242 R N -0.930 119.588 120.500 0.030 0.000 2.090 242 R HA 0.013 4.353 4.340 -0.000 0.000 0.228 242 R C 2.268 178.596 176.300 0.046 0.000 1.110 242 R CA 1.007 57.124 56.100 0.028 0.000 0.973 242 R CB -0.916 29.391 30.300 0.012 0.000 0.869 242 R HN 0.235 nan 8.270 nan 0.000 0.440 243 L N 0.101 121.363 121.223 0.066 0.000 2.240 243 L HA -0.024 4.316 4.340 -0.000 0.000 0.211 243 L C 2.664 179.634 176.870 0.166 0.000 1.106 243 L CA 0.867 55.770 54.840 0.104 0.000 0.793 243 L CB -0.325 41.796 42.059 0.103 0.000 0.927 243 L HN 0.110 nan 8.230 nan 0.000 0.446 244 R N 0.277 120.885 120.500 0.180 0.000 2.075 244 R HA -0.157 4.183 4.340 -0.000 0.000 0.230 244 R C 2.273 178.594 176.300 0.035 0.000 1.140 244 R CA 1.961 58.153 56.100 0.152 0.000 0.928 244 R CB -0.370 30.015 30.300 0.141 0.000 0.834 244 R HN 0.108 nan 8.270 nan 0.000 0.429 245 V N 1.764 121.698 119.914 0.034 0.000 2.252 245 V HA -0.304 3.816 4.120 -0.000 0.000 0.249 245 V C 2.443 178.545 176.094 0.013 0.000 1.056 245 V CA 2.005 64.312 62.300 0.013 0.000 1.022 245 V CB -0.691 31.141 31.823 0.015 0.000 0.641 245 V HN 0.403 nan 8.190 nan 0.000 0.445 246 L N -0.405 120.835 121.223 0.029 0.000 2.021 246 L HA -0.209 4.131 4.340 -0.000 0.000 0.215 246 L C 1.920 178.803 176.870 0.022 0.000 1.074 246 L CA 2.133 56.991 54.840 0.029 0.000 0.760 246 L CB -0.354 41.729 42.059 0.041 0.000 0.889 246 L HN 0.295 nan 8.230 nan 0.000 0.433 247 L N -0.583 120.652 121.223 0.020 0.000 2.629 247 L HA 0.318 4.658 4.340 -0.000 0.000 0.230 247 L C 1.379 178.215 176.870 -0.058 0.000 1.151 247 L CA 0.424 55.260 54.840 -0.006 0.000 0.924 247 L CB -0.533 41.536 42.059 0.016 0.000 1.137 247 L HN 0.445 nan 8.230 nan 0.000 0.457 248 G N 0.270 109.039 108.800 -0.052 0.000 2.225 248 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.267 248 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.267 248 G C 0.250 175.082 174.900 -0.113 0.000 1.024 248 G CA -0.143 44.919 45.100 -0.063 0.000 0.784 248 G HN 0.190 nan 8.290 nan 0.000 0.507 249 R N 0.403 120.792 120.500 -0.185 0.000 2.543 249 R HA 0.378 4.718 4.340 -0.000 0.000 0.277 249 R C -1.707 174.472 176.300 -0.201 0.000 1.074 249 R CA -2.120 53.803 56.100 -0.295 0.000 1.076 249 R CB -0.108 29.820 30.300 -0.620 0.000 0.993 249 R HN 0.267 nan 8.270 nan 0.000 0.459 250 P HA -0.012 nan 4.420 nan 0.000 0.273 250 P C 0.547 177.777 177.300 -0.117 0.000 1.250 250 P CA -0.184 62.853 63.100 -0.106 0.000 0.793 250 P CB 0.552 32.234 31.700 -0.031 0.000 1.011 251 S N 0.380 116.101 115.700 0.035 0.000 2.442 251 S HA -0.176 4.294 4.470 -0.000 0.000 0.236 251 S C 1.550 176.185 174.600 0.059 0.000 1.007 251 S CA 0.927 59.164 58.200 0.061 0.000 0.965 251 S CB -1.006 62.263 63.200 0.116 0.000 0.773 251 S HN 0.599 nan 8.310 nan 0.000 0.504 252 H N -0.299 118.749 119.070 -0.036 0.000 2.547 252 H HA 0.384 4.940 4.556 -0.000 0.000 0.266 252 H C 0.150 175.397 175.328 -0.136 0.000 0.988 252 H CA -0.040 55.883 56.048 -0.210 0.000 1.147 252 H CB -0.449 28.965 29.762 -0.580 0.000 1.365 252 H HN 0.492 nan 8.280 nan 0.000 0.589 253 E N 1.370 121.370 120.200 -0.334 0.000 2.231 253 E HA 0.449 4.799 4.350 -0.000 0.000 0.277 253 E C -0.724 175.923 176.600 0.077 0.000 0.999 253 E CA -0.591 55.710 56.400 -0.165 0.000 0.827 253 E CB 1.799 31.328 29.700 -0.285 0.000 1.101 253 E HN 0.154 nan 8.360 nan 0.000 0.393 254 K N 1.742 122.248 120.400 0.177 0.000 2.468 254 K HA 0.292 4.612 4.320 -0.000 0.000 0.252 254 K C -1.291 175.331 176.600 0.037 0.000 0.932 254 K CA -0.837 55.532 56.287 0.138 0.000 0.794 254 K CB 1.656 34.182 32.500 0.043 0.000 1.241 254 K HN 0.255 nan 8.250 nan 0.000 0.428 255 L N 4.060 125.169 121.223 -0.189 0.000 2.416 255 L HA 0.150 4.490 4.340 -0.000 0.000 0.272 255 L C 0.219 176.893 176.870 -0.327 0.000 1.161 255 L CA 0.284 54.720 54.840 -0.673 0.000 0.845 255 L CB 0.693 42.378 42.059 -0.624 0.000 1.119 255 L HN 0.814 nan 8.230 nan 0.000 0.464 256 L N 5.263 126.292 121.223 -0.323 0.000 2.445 256 L HA 0.489 4.829 4.340 -0.000 0.000 0.207 256 L C -0.213 176.580 176.870 -0.128 0.000 1.053 256 L CA 0.737 55.481 54.840 -0.158 0.000 0.841 256 L CB 0.618 42.612 42.059 -0.109 0.000 1.074 256 L HN 0.414 nan 8.230 nan 0.000 0.479 257 V N 0.272 120.089 119.914 -0.161 0.000 3.098 257 V HA 0.351 4.471 4.120 -0.000 0.000 0.294 257 V C -1.451 174.582 176.094 -0.102 0.000 1.351 257 V CA -0.669 61.574 62.300 -0.095 0.000 0.999 257 V CB 2.489 34.280 31.823 -0.053 0.000 1.104 257 V HN 0.076 nan 8.190 nan 0.000 0.438 258 L N 4.666 125.858 121.223 -0.052 0.000 2.386 258 L HA 0.751 5.091 4.340 -0.000 0.000 0.271 258 L C -1.640 175.229 176.870 -0.003 0.000 0.993 258 L CA -0.539 54.288 54.840 -0.021 0.000 0.819 258 L CB 1.724 43.783 42.059 0.001 0.000 1.294 258 L HN 0.616 nan 8.230 nan 0.000 0.414 259 L N 6.235 127.463 121.223 0.008 0.000 2.342 259 L HA 0.513 4.853 4.340 -0.000 0.000 0.276 259 L C -2.357 174.510 176.870 -0.005 0.000 0.997 259 L CA -1.911 52.918 54.840 -0.018 0.000 0.838 259 L CB 1.606 43.658 42.059 -0.012 0.000 1.224 259 L HN 0.409 nan 8.230 nan 0.000 0.416 260 P HA 0.105 nan 4.420 nan 0.000 0.271 260 P C -0.632 176.638 177.300 -0.051 0.000 1.233 260 P CA -0.037 63.058 63.100 -0.008 0.000 0.764 260 P CB 1.262 32.919 31.700 -0.073 0.000 0.825 261 V N 3.818 123.718 119.914 -0.024 0.000 2.487 261 V HA 0.870 4.990 4.120 -0.000 0.000 0.298 261 V C 0.728 176.780 176.094 -0.071 0.000 1.028 261 V CA -0.046 62.220 62.300 -0.057 0.000 0.860 261 V CB 1.418 33.211 31.823 -0.051 0.000 0.991 261 V HN 0.897 nan 8.190 nan 0.000 0.427 262 G N 2.826 111.557 108.800 -0.114 0.000 2.435 262 G HA2 0.447 4.407 3.960 -0.000 0.000 0.296 262 G HA3 0.447 4.407 3.960 -0.000 0.000 0.296 262 G C -1.886 172.868 174.900 -0.245 0.000 1.240 262 G CA -0.622 44.370 45.100 -0.179 0.000 0.872 262 G HN 0.316 nan 8.290 nan 0.000 0.480 263 Y N 1.610 121.922 120.300 0.020 0.000 2.298 263 Y HA 0.458 5.008 4.550 -0.000 0.000 0.329 263 Y C -1.455 174.460 175.900 0.025 0.000 1.293 263 Y CA -1.761 56.349 58.100 0.017 0.000 1.388 263 Y CB 0.573 39.042 38.460 0.015 0.000 1.309 263 Y HN 0.215 nan 8.280 nan 0.000 0.544 264 P HA 0.033 nan 4.420 nan 0.000 0.272 264 P C -0.556 176.825 177.300 0.134 0.000 1.223 264 P CA -0.138 63.044 63.100 0.137 0.000 0.784 264 P CB 0.793 32.556 31.700 0.106 0.000 0.923 265 S N 0.978 116.758 115.700 0.132 0.000 2.592 265 S HA 0.091 4.561 4.470 -0.000 0.000 0.271 265 S C 1.757 176.383 174.600 0.042 0.000 1.326 265 S CA -0.553 57.705 58.200 0.096 0.000 1.024 265 S CB 0.414 63.688 63.200 0.123 0.000 0.921 265 S HN 0.386 nan 8.310 nan 0.000 0.527 266 R N 2.088 122.596 120.500 0.013 0.000 2.112 266 R HA -0.168 4.172 4.340 -0.000 0.000 0.242 266 R C 0.864 177.137 176.300 -0.044 0.000 1.137 266 R CA 2.070 58.161 56.100 -0.015 0.000 0.944 266 R CB -0.914 29.372 30.300 -0.022 0.000 0.857 266 R HN 0.621 nan 8.270 nan 0.000 0.435 267 D N 1.288 121.644 120.400 -0.073 0.000 2.352 267 D HA 0.101 4.741 4.640 -0.000 0.000 0.232 267 D C 0.046 176.191 176.300 -0.258 0.000 1.055 267 D CA 0.339 54.251 54.000 -0.147 0.000 0.891 267 D CB -0.166 40.538 40.800 -0.159 0.000 0.897 267 D HN 0.459 nan 8.370 nan 0.000 0.529 268 A N 0.808 123.530 122.820 -0.164 0.000 2.548 268 A HA 0.430 4.750 4.320 -0.000 0.000 0.247 268 A C 0.824 178.328 177.584 -0.134 0.000 1.067 268 A CA 0.196 52.152 52.037 -0.135 0.000 0.757 268 A CB -0.188 18.863 19.000 0.086 0.000 0.996 268 A HN 0.372 nan 8.150 nan 0.000 0.504 269 T N -0.677 113.776 114.554 -0.170 0.000 2.930 269 T HA 0.763 5.113 4.350 -0.000 0.000 0.290 269 T C -0.194 174.622 174.700 0.193 0.000 1.052 269 T CA -0.097 61.997 62.100 -0.009 0.000 1.017 269 T CB 1.280 70.103 68.868 -0.076 0.000 1.137 269 T HN 1.765 nan 8.240 nan 0.000 0.511 270 V N -1.966 118.019 119.914 0.118 0.000 3.007 270 V HA 0.818 4.938 4.120 -0.000 0.000 0.311 270 V C -2.742 173.401 176.094 0.081 0.000 1.120 270 V CA -2.434 59.937 62.300 0.118 0.000 0.980 270 V CB 0.905 32.770 31.823 0.069 0.000 1.033 270 V HN 0.967 nan 8.190 nan 0.000 0.429 271 P HA 0.168 nan 4.420 nan 0.000 0.266 271 P C -0.676 176.645 177.300 0.034 0.000 1.195 271 P CA 0.334 63.464 63.100 0.051 0.000 0.768 271 P CB 0.456 32.184 31.700 0.047 0.000 0.838 272 D N 2.286 122.702 120.400 0.027 0.000 2.845 272 D HA 0.167 4.807 4.640 -0.000 0.000 0.235 272 D C 0.046 176.356 176.300 0.017 0.000 1.158 272 D CA -0.121 53.890 54.000 0.018 0.000 0.990 272 D CB -0.910 39.899 40.800 0.015 0.000 1.094 272 D HN 0.221 nan 8.370 nan 0.000 0.486 273 L N 0.960 122.193 121.223 0.017 0.000 2.456 273 L HA 0.443 4.783 4.340 -0.000 0.000 0.257 273 L C 0.688 177.565 176.870 0.011 0.000 1.162 273 L CA -0.538 54.311 54.840 0.015 0.000 0.808 273 L CB 0.563 42.631 42.059 0.015 0.000 1.136 273 L HN -0.146 nan 8.230 nan 0.000 0.466 274 K N 1.693 122.100 120.400 0.012 0.000 2.482 274 K HA 0.456 4.776 4.320 -0.000 0.000 0.251 274 K C -0.920 175.689 176.600 0.015 0.000 0.936 274 K CA -0.599 55.696 56.287 0.013 0.000 0.791 274 K CB 2.182 34.690 32.500 0.014 0.000 1.213 274 K HN 0.458 nan 8.250 nan 0.000 0.428 275 R N 1.778 122.289 120.500 0.019 0.000 2.459 275 R HA 0.284 4.624 4.340 -0.000 0.000 0.281 275 R C 0.043 176.358 176.300 0.024 0.000 1.050 275 R CA -0.760 55.353 56.100 0.023 0.000 1.055 275 R CB 0.935 31.254 30.300 0.032 0.000 1.045 275 R HN 0.367 nan 8.270 nan 0.000 0.495 276 K N 1.191 121.603 120.400 0.019 0.000 2.527 276 K HA -0.006 4.314 4.320 -0.000 0.000 0.278 276 K C 0.234 176.844 176.600 0.017 0.000 0.981 276 K CA 0.037 56.333 56.287 0.015 0.000 1.009 276 K CB 0.398 32.903 32.500 0.008 0.000 0.895 276 K HN 0.612 nan 8.250 nan 0.000 0.493 277 A N 2.664 125.490 122.820 0.011 0.000 2.483 277 A HA -0.025 4.295 4.320 -0.000 0.000 0.238 277 A C 1.226 178.805 177.584 -0.007 0.000 1.070 277 A CA -0.314 51.725 52.037 0.004 0.000 0.770 277 A CB 0.126 19.127 19.000 0.001 0.000 1.008 277 A HN 0.853 nan 8.150 nan 0.000 0.497 278 L N 1.285 122.494 121.223 -0.023 0.000 2.051 278 L HA -0.218 4.122 4.340 -0.000 0.000 0.214 278 L C 1.835 178.689 176.870 -0.025 0.000 1.076 278 L CA 2.969 57.787 54.840 -0.037 0.000 0.758 278 L CB -0.643 41.377 42.059 -0.065 0.000 0.890 278 L HN 0.837 nan 8.230 nan 0.000 0.433 279 D N -1.701 118.688 120.400 -0.019 0.000 2.349 279 D HA -0.166 4.474 4.640 -0.000 0.000 0.224 279 D C 1.592 177.886 176.300 -0.011 0.000 1.029 279 D CA 0.513 54.505 54.000 -0.015 0.000 0.879 279 D CB -0.235 40.559 40.800 -0.011 0.000 0.906 279 D HN 0.622 nan 8.370 nan 0.000 0.528 280 Q N 0.083 119.878 119.800 -0.009 0.000 2.408 280 Q HA 0.174 4.514 4.340 -0.000 0.000 0.205 280 Q C 2.153 178.149 176.000 -0.008 0.000 0.919 280 Q CA 0.366 56.165 55.803 -0.007 0.000 0.932 280 Q CB 0.433 29.169 28.738 -0.003 0.000 1.058 280 Q HN 0.538 nan 8.270 nan 0.000 0.517 281 I N -4.207 116.358 120.570 -0.010 0.000 4.323 281 I HA 0.310 4.480 4.170 -0.000 0.000 0.328 281 I C 0.429 176.537 176.117 -0.014 0.000 1.310 281 I CA -0.209 61.085 61.300 -0.010 0.000 1.186 281 I CB 0.693 38.690 38.000 -0.005 0.000 1.130 281 I HN -0.053 nan 8.210 nan 0.000 0.411 282 M N 3.020 122.609 119.600 -0.019 0.000 2.190 282 M HA 0.599 5.079 4.480 -0.000 0.000 0.312 282 M C -1.976 174.309 176.300 -0.026 0.000 0.990 282 M CA -0.626 54.661 55.300 -0.023 0.000 0.927 282 M CB 2.292 34.877 32.600 -0.025 0.000 1.571 282 M HN -0.084 nan 8.290 nan 0.000 0.427 283 V N 3.902 123.796 119.914 -0.034 0.000 2.409 283 V HA 0.451 4.571 4.120 -0.000 0.000 0.291 283 V C -0.119 175.932 176.094 -0.071 0.000 1.020 283 V CA -0.589 61.684 62.300 -0.044 0.000 0.848 283 V CB 1.856 33.654 31.823 -0.041 0.000 0.990 283 V HN 0.886 nan 8.190 nan 0.000 0.430 284 T N 4.546 119.044 114.554 -0.094 0.000 2.806 284 T HA 0.532 4.882 4.350 -0.000 0.000 0.290 284 T C -0.150 174.368 174.700 -0.303 0.000 0.966 284 T CA -0.291 61.694 62.100 -0.192 0.000 1.060 284 T CB 1.392 70.147 68.868 -0.189 0.000 0.927 284 T HN 0.390 nan 8.240 nan 0.000 0.485 285 V N 4.608 124.315 119.914 -0.344 0.000 2.417 285 V HA 0.471 4.591 4.120 -0.000 0.000 0.291 285 V C -0.420 175.417 176.094 -0.429 0.000 1.024 285 V CA -0.817 61.305 62.300 -0.298 0.000 0.861 285 V CB 0.956 32.698 31.823 -0.135 0.000 0.985 285 V HN 0.930 nan 8.190 nan 0.000 0.436 286 H N 0.000 119.068 119.070 -0.003 0.000 2.539 286 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 286 H CA 0.000 56.047 56.048 -0.002 0.000 1.023 286 H CB 0.000 29.761 29.762 -0.002 0.000 1.292 286 H HN 0.000 nan 8.280 nan 0.000 0.496