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_D 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 0.000 176.090 176.094 -0.006 0.000 1.182 67 V CA 0.000 62.294 62.300 -0.009 0.000 1.235 67 V CB 0.000 31.787 31.823 -0.060 0.000 1.184 68 E N 2.790 122.972 120.200 -0.029 0.000 2.373 68 E HA 0.339 4.689 4.350 -0.000 0.000 0.267 68 E C -1.265 175.273 176.600 -0.103 0.000 1.032 68 E CA -0.079 56.320 56.400 -0.003 0.000 0.889 68 E CB 0.549 30.247 29.700 -0.004 0.000 0.984 68 E HN 0.662 nan 8.360 nan 0.000 0.425 69 H N 1.819 120.892 119.070 0.005 0.000 2.504 69 H HA 0.309 4.864 4.556 -0.000 0.000 0.322 69 H C -0.283 175.056 175.328 0.017 0.000 1.055 69 H CA -0.513 55.539 56.048 0.006 0.000 1.231 69 H CB 0.442 30.205 29.762 0.001 0.000 1.417 69 H HN 0.361 nan 8.280 nan 0.000 0.472 70 I N 0.642 121.262 120.570 0.083 0.000 2.797 70 I HA 0.689 4.859 4.170 -0.000 0.000 0.307 70 I C -2.166 174.013 176.117 0.103 0.000 1.033 70 I CA -2.501 58.844 61.300 0.075 0.000 1.071 70 I CB 1.263 39.290 38.000 0.045 0.000 1.255 70 I HN 0.313 nan 8.210 nan 0.000 0.445 71 P HA 0.224 nan 4.420 nan 0.000 0.271 71 P C -1.181 176.212 177.300 0.154 0.000 1.216 71 P CA 0.053 63.215 63.100 0.105 0.000 0.776 71 P CB 0.292 32.026 31.700 0.056 0.000 0.881 72 F N 2.421 122.381 119.950 0.016 0.000 2.405 72 F HA 0.401 4.928 4.527 0.000 0.000 0.355 72 F C 0.160 175.977 175.800 0.028 0.000 1.121 72 F CA -0.596 57.414 58.000 0.016 0.000 1.112 72 F CB 0.709 39.714 39.000 0.008 0.000 1.126 72 F HN 0.321 nan 8.300 nan 0.000 0.481 73 S N 6.347 121.638 115.700 -0.682 0.000 2.475 73 S HA 0.452 4.922 4.470 -0.000 0.000 0.298 73 S C -0.900 173.105 174.600 -0.992 0.000 1.119 73 S CA -0.583 57.245 58.200 -0.620 0.000 1.085 73 S CB 1.252 64.272 63.200 -0.301 0.000 1.028 73 S HN 0.932 nan 8.310 nan 0.000 0.489 74 H N 1.272 119.889 119.070 -0.755 0.000 2.894 74 H HA 0.594 5.150 4.556 0.000 0.000 0.368 74 H C -1.287 173.858 175.328 -0.305 0.000 1.181 74 H CA -0.692 55.018 56.048 -0.564 0.000 1.146 74 H CB 2.169 31.686 29.762 -0.407 0.000 1.839 74 H HN 0.836 nan 8.280 nan 0.000 0.557 75 T N 1.424 115.467 114.554 -0.851 0.000 2.829 75 T HA 0.459 4.808 4.350 -0.000 0.000 0.280 75 T C -0.080 173.938 174.700 -1.136 0.000 0.999 75 T CA -0.998 60.624 62.100 -0.798 0.000 0.983 75 T CB 2.202 70.814 68.868 -0.427 0.000 0.968 75 T HN 0.539 nan 8.240 nan 0.000 0.446 76 R N 1.345 121.363 120.500 -0.802 0.000 2.532 76 R HA 0.584 4.924 4.340 -0.000 0.000 0.295 76 R C -1.260 174.707 176.300 -0.556 0.000 0.968 76 R CA -0.803 54.928 56.100 -0.617 0.000 0.916 76 R CB 0.957 31.082 30.300 -0.291 0.000 1.124 76 R HN 0.745 nan 8.270 nan 0.000 0.463 77 Y N 2.992 123.262 120.300 -0.050 0.000 2.457 77 Y HA 0.407 4.957 4.550 -0.000 0.000 0.333 77 Y C -1.604 174.289 175.900 -0.011 0.000 1.119 77 Y CA -2.689 55.393 58.100 -0.030 0.000 1.143 77 Y CB 0.652 39.102 38.460 -0.017 0.000 1.230 77 Y HN 0.494 nan 8.280 nan 0.000 0.469 78 P HA -0.017 nan 4.420 nan 0.000 0.266 78 P C 0.080 177.439 177.300 0.097 0.000 1.195 78 P CA 0.214 63.365 63.100 0.085 0.000 0.768 78 P CB 0.923 32.660 31.700 0.062 0.000 0.838 79 E N 1.090 121.333 120.200 0.071 0.000 2.136 79 E HA -0.326 4.024 4.350 -0.000 0.000 0.208 79 E C 1.745 178.380 176.600 0.057 0.000 1.035 79 E CA 1.596 58.035 56.400 0.065 0.000 0.838 79 E CB -0.160 29.567 29.700 0.046 0.000 0.748 79 E HN 0.450 nan 8.360 nan 0.000 0.459 80 Q N 0.760 120.586 119.800 0.045 0.000 2.096 80 Q HA -0.214 4.126 4.340 -0.000 0.000 0.204 80 Q C 1.807 177.823 176.000 0.027 0.000 0.982 80 Q CA 1.892 57.714 55.803 0.031 0.000 0.850 80 Q CB -0.149 28.604 28.738 0.024 0.000 0.901 80 Q HN 0.373 nan 8.270 nan 0.000 0.422 81 E N -1.174 119.046 120.200 0.033 0.000 2.107 81 E HA -0.119 4.231 4.350 -0.000 0.000 0.191 81 E C 1.912 178.503 176.600 -0.015 0.000 0.982 81 E CA 0.732 57.129 56.400 -0.005 0.000 0.809 81 E CB -0.048 29.650 29.700 -0.004 0.000 0.756 81 E HN 0.390 nan 8.360 nan 0.000 0.459 82 M N 0.157 119.800 119.600 0.072 0.000 2.106 82 M HA -0.215 4.264 4.480 -0.000 0.000 0.259 82 M C 2.389 178.722 176.300 0.054 0.000 1.068 82 M CA 1.623 56.983 55.300 0.100 0.000 1.100 82 M CB -0.285 32.400 32.600 0.141 0.000 1.351 82 M HN 0.068 nan 8.290 nan 0.000 0.404 83 R N -0.085 120.440 120.500 0.042 0.000 2.066 83 R HA -0.064 4.276 4.340 -0.000 0.000 0.232 83 R C 2.129 178.445 176.300 0.027 0.000 1.131 83 R CA 1.504 57.624 56.100 0.034 0.000 0.955 83 R CB -0.381 29.935 30.300 0.028 0.000 0.851 83 R HN 0.332 nan 8.270 nan 0.000 0.432 84 M N -0.019 119.587 119.600 0.009 0.000 2.082 84 M HA -0.219 4.261 4.480 -0.000 0.000 0.258 84 M C 2.260 178.566 176.300 0.010 0.000 1.069 84 M CA 1.887 57.188 55.300 0.002 0.000 1.102 84 M CB -0.179 32.408 32.600 -0.022 0.000 1.336 84 M HN 0.047 nan 8.290 nan 0.000 0.404 85 R N -0.475 120.015 120.500 -0.018 0.000 2.075 85 R HA -0.042 4.298 4.340 -0.000 0.000 0.226 85 R C 2.541 178.883 176.300 0.071 0.000 1.114 85 R CA 1.628 57.713 56.100 -0.025 0.000 0.972 85 R CB -0.406 29.809 30.300 -0.142 0.000 0.869 85 R HN 0.514 nan 8.270 nan 0.000 0.437 86 S N 0.868 116.620 115.700 0.086 0.000 2.348 86 S HA -0.222 4.248 4.470 -0.000 0.000 0.221 86 S C 2.036 176.752 174.600 0.195 0.000 1.033 86 S CA 1.030 59.323 58.200 0.155 0.000 1.010 86 S CB -0.349 62.916 63.200 0.108 0.000 0.891 86 S HN 0.114 nan 8.310 nan 0.000 0.442 87 Q N 1.643 121.522 119.800 0.131 0.000 2.077 87 Q HA -0.142 4.198 4.340 -0.000 0.000 0.206 87 Q C 2.062 178.176 176.000 0.190 0.000 0.989 87 Q CA 2.276 58.169 55.803 0.150 0.000 0.853 87 Q CB -0.734 28.058 28.738 0.090 0.000 0.907 87 Q HN 0.744 nan 8.270 nan 0.000 0.418 88 E N -1.108 119.180 120.200 0.147 0.000 2.051 88 E HA -0.143 4.207 4.350 -0.000 0.000 0.192 88 E C 1.669 178.374 176.600 0.175 0.000 0.991 88 E CA 1.336 57.813 56.400 0.128 0.000 0.799 88 E CB -0.394 29.359 29.700 0.089 0.000 0.748 88 E HN 0.487 nan 8.360 nan 0.000 0.449 89 F N -0.521 119.458 119.950 0.048 0.000 2.113 89 F HA -0.242 4.284 4.527 -0.000 0.000 0.297 89 F C 2.159 177.993 175.800 0.056 0.000 1.103 89 F CA 1.389 59.413 58.000 0.041 0.000 1.248 89 F CB -0.226 38.803 39.000 0.049 0.000 0.999 89 F HN 0.155 nan 8.300 nan 0.000 0.475 90 Y N 1.522 121.836 120.300 0.022 0.000 2.114 90 Y HA -0.314 4.236 4.550 -0.000 0.000 0.282 90 Y C 2.240 178.075 175.900 -0.107 0.000 1.165 90 Y CA 2.270 60.320 58.100 -0.083 0.000 1.148 90 Y CB -0.856 37.604 38.460 0.001 0.000 0.972 90 Y HN 0.133 nan 8.280 nan 0.000 0.504 91 E N 0.237 120.312 120.200 -0.209 0.000 2.070 91 E HA -0.226 4.124 4.350 -0.000 0.000 0.197 91 E C 2.258 178.682 176.600 -0.294 0.000 1.004 91 E CA 1.577 57.818 56.400 -0.266 0.000 0.805 91 E CB -0.665 29.003 29.700 -0.054 0.000 0.744 91 E HN 0.499 nan 8.360 nan 0.000 0.451 92 L N -0.044 121.046 121.223 -0.222 0.000 2.027 92 L HA -0.134 4.206 4.340 -0.000 0.000 0.206 92 L C 1.927 178.621 176.870 -0.294 0.000 1.074 92 L CA 1.459 56.181 54.840 -0.197 0.000 0.745 92 L CB -0.510 41.478 42.059 -0.118 0.000 0.898 92 L HN 0.254 nan 8.230 nan 0.000 0.433 93 L N 0.336 121.289 121.223 -0.451 0.000 2.156 93 L HA -0.124 4.215 4.340 -0.000 0.000 0.208 93 L C 2.227 178.887 176.870 -0.350 0.000 1.095 93 L CA 1.377 55.956 54.840 -0.435 0.000 0.770 93 L CB -1.298 40.427 42.059 -0.557 0.000 0.914 93 L HN 0.350 nan 8.230 nan 0.000 0.439 94 N N -0.244 118.174 118.700 -0.470 0.000 2.381 94 N HA -0.157 4.582 4.740 -0.000 0.000 0.182 94 N C 1.545 176.902 175.510 -0.254 0.000 1.025 94 N CA 0.948 53.744 53.050 -0.424 0.000 0.888 94 N CB 0.065 38.114 38.487 -0.731 0.000 0.965 94 N HN 0.238 nan 8.380 nan 0.000 0.438 95 K N -0.093 120.175 120.400 -0.220 0.000 2.486 95 K HA 0.025 4.344 4.320 -0.000 0.000 0.194 95 K C 0.389 176.924 176.600 -0.108 0.000 1.033 95 K CA -0.089 56.115 56.287 -0.138 0.000 1.004 95 K CB 0.171 32.603 32.500 -0.113 0.000 0.798 95 K HN 0.119 nan 8.250 nan 0.000 0.495 96 R N 2.060 122.484 120.500 -0.126 0.000 2.449 96 R HA 0.016 4.356 4.340 -0.000 0.000 0.296 96 R C -0.719 175.540 176.300 -0.070 0.000 1.047 96 R CA 0.267 56.310 56.100 -0.094 0.000 1.018 96 R CB 0.423 30.660 30.300 -0.105 0.000 0.962 96 R HN -0.101 nan 8.270 nan 0.000 0.428 97 R N 2.289 122.760 120.500 -0.048 0.000 2.686 97 R HA 0.222 4.561 4.340 -0.000 0.000 0.286 97 R C -0.648 175.634 176.300 -0.031 0.000 0.969 97 R CA -0.876 55.206 56.100 -0.031 0.000 0.898 97 R CB 2.102 32.394 30.300 -0.013 0.000 1.183 97 R HN 0.629 nan 8.270 nan 0.000 0.456 98 S N 1.063 116.744 115.700 -0.032 0.000 2.546 98 S HA 0.116 4.586 4.470 -0.000 0.000 0.290 98 S C 0.249 174.828 174.600 -0.035 0.000 1.262 98 S CA -0.304 57.868 58.200 -0.047 0.000 1.083 98 S CB 0.222 63.395 63.200 -0.045 0.000 0.859 98 S HN 0.253 nan 8.310 nan 0.000 0.495 99 V N 5.204 125.081 119.914 -0.061 0.000 2.444 99 V HA 0.340 4.460 4.120 -0.000 0.000 0.294 99 V C 0.665 176.676 176.094 -0.138 0.000 1.022 99 V CA -0.726 61.565 62.300 -0.016 0.000 0.850 99 V CB 1.513 33.350 31.823 0.025 0.000 0.992 99 V HN 0.842 nan 8.190 nan 0.000 0.426 100 R N 3.426 123.814 120.500 -0.187 0.000 2.426 100 R HA 0.351 4.691 4.340 -0.000 0.000 0.263 100 R C -1.020 174.859 176.300 -0.703 0.000 0.961 100 R CA 0.249 56.036 56.100 -0.522 0.000 1.086 100 R CB 0.128 30.083 30.300 -0.576 0.000 1.186 100 R HN 0.578 nan 8.270 nan 0.000 0.537 101 F N 0.663 120.632 119.950 0.032 0.000 2.716 101 F HA 0.433 4.960 4.527 -0.000 0.000 0.354 101 F C -0.379 175.453 175.800 0.054 0.000 1.168 101 F CA -0.791 57.249 58.000 0.067 0.000 1.045 101 F CB 1.190 40.216 39.000 0.043 0.000 1.311 101 F HN -0.198 nan 8.300 nan 0.000 0.477 102 I N 2.288 122.979 120.570 0.202 0.000 2.410 102 I HA 0.277 4.447 4.170 -0.000 0.000 0.286 102 I C 0.237 176.435 176.117 0.135 0.000 1.009 102 I CA -0.635 60.749 61.300 0.140 0.000 1.111 102 I CB 1.941 39.996 38.000 0.090 0.000 1.262 102 I HN 0.574 nan 8.210 nan 0.000 0.443 103 S N 3.748 119.530 115.700 0.136 0.000 2.568 103 S HA 0.033 4.503 4.470 -0.000 0.000 0.282 103 S C 1.366 176.027 174.600 0.103 0.000 1.338 103 S CA 0.147 58.417 58.200 0.116 0.000 1.045 103 S CB 1.012 64.287 63.200 0.123 0.000 0.873 103 S HN 0.753 nan 8.310 nan 0.000 0.516 104 S N 1.744 117.480 115.700 0.061 0.000 2.522 104 S HA -0.013 4.457 4.470 -0.000 0.000 0.227 104 S C 0.653 175.251 174.600 -0.003 0.000 0.986 104 S CA 0.282 58.502 58.200 0.033 0.000 0.929 104 S CB -0.644 62.560 63.200 0.007 0.000 0.769 104 S HN 0.924 nan 8.310 nan 0.000 0.529 105 E N 1.727 121.932 120.200 0.009 0.000 2.529 105 E HA -0.099 4.251 4.350 -0.000 0.000 0.259 105 E C -0.745 175.911 176.600 0.093 0.000 0.966 105 E CA -0.177 56.206 56.400 -0.028 0.000 0.937 105 E CB 0.152 29.869 29.700 0.029 0.000 0.923 105 E HN 0.627 nan 8.360 nan 0.000 0.468 106 H N 1.332 120.486 119.070 0.140 0.000 3.038 106 H HA 0.083 4.639 4.556 -0.000 0.000 0.338 106 H C 0.058 175.501 175.328 0.192 0.000 1.041 106 H CA 0.070 56.193 56.048 0.126 0.000 1.394 106 H CB 0.561 30.375 29.762 0.086 0.000 1.357 106 H HN 0.391 nan 8.280 nan 0.000 0.600 107 V N 1.312 121.365 119.914 0.232 0.000 2.667 107 V HA 0.438 4.558 4.120 -0.000 0.000 0.308 107 V C -2.341 173.808 176.094 0.091 0.000 1.048 107 V CA -2.602 59.769 62.300 0.118 0.000 0.928 107 V CB 1.605 33.389 31.823 -0.064 0.000 1.004 107 V HN 0.619 nan 8.190 nan 0.000 0.444 108 P HA 0.217 nan 4.420 nan 0.000 0.271 108 P C 0.218 177.528 177.300 0.016 0.000 1.233 108 P CA -0.209 62.920 63.100 0.049 0.000 0.764 108 P CB 1.264 32.998 31.700 0.057 0.000 0.825 109 M N 3.348 122.954 119.600 0.010 0.000 2.254 109 M HA -0.124 4.356 4.480 -0.000 0.000 0.265 109 M C 1.854 178.150 176.300 -0.006 0.000 1.066 109 M CA 1.652 56.952 55.300 0.000 0.000 1.123 109 M CB -0.777 31.824 32.600 0.001 0.000 1.388 109 M HN 0.364 nan 8.290 nan 0.000 0.425 110 E N -0.635 119.564 120.200 -0.002 0.000 2.273 110 E HA -0.152 4.198 4.350 -0.000 0.000 0.198 110 E C 1.397 177.989 176.600 -0.014 0.000 1.002 110 E CA 1.765 58.161 56.400 -0.005 0.000 0.828 110 E CB -0.309 29.392 29.700 0.001 0.000 0.747 110 E HN 0.426 nan 8.360 nan 0.000 0.491 111 V N -0.126 119.779 119.914 -0.014 0.000 2.535 111 V HA -0.097 4.023 4.120 -0.000 0.000 0.246 111 V C 2.109 178.175 176.094 -0.046 0.000 1.045 111 V CA 1.138 63.422 62.300 -0.026 0.000 1.058 111 V CB -0.298 31.513 31.823 -0.021 0.000 0.689 111 V HN 0.226 nan 8.190 nan 0.000 0.461 112 I N 0.400 120.943 120.570 -0.045 0.000 2.252 112 I HA -0.174 3.996 4.170 -0.000 0.000 0.245 112 I C 2.470 178.544 176.117 -0.072 0.000 1.102 112 I CA 1.439 62.704 61.300 -0.058 0.000 1.385 112 I CB -0.478 37.499 38.000 -0.037 0.000 1.064 112 I HN 0.356 nan 8.210 nan 0.000 0.414 113 E N 0.448 120.617 120.200 -0.053 0.000 2.021 113 E HA -0.276 4.074 4.350 -0.000 0.000 0.200 113 E C 1.892 178.443 176.600 -0.081 0.000 1.015 113 E CA 1.581 57.945 56.400 -0.059 0.000 0.824 113 E CB -0.542 29.139 29.700 -0.031 0.000 0.762 113 E HN 0.475 nan 8.360 nan 0.000 0.454 114 N N 0.776 119.439 118.700 -0.061 0.000 2.184 114 N HA -0.160 4.580 4.740 -0.000 0.000 0.190 114 N C 2.048 177.501 175.510 -0.094 0.000 1.011 114 N CA 1.650 54.662 53.050 -0.063 0.000 0.867 114 N CB -0.391 38.072 38.487 -0.040 0.000 0.993 114 N HN 0.264 nan 8.380 nan 0.000 0.433 115 V N -1.698 118.147 119.914 -0.116 0.000 2.788 115 V HA 0.091 4.211 4.120 -0.000 0.000 0.251 115 V C 1.920 177.864 176.094 -0.249 0.000 1.068 115 V CA 0.825 63.039 62.300 -0.143 0.000 1.090 115 V CB -0.364 31.389 31.823 -0.117 0.000 0.710 115 V HN 0.110 nan 8.190 nan 0.000 0.467 116 I N -0.046 120.339 120.570 -0.308 0.000 2.500 116 I HA -0.070 4.100 4.170 -0.000 0.000 0.252 116 I C 2.699 178.536 176.117 -0.466 0.000 1.142 116 I CA 1.121 62.083 61.300 -0.563 0.000 1.451 116 I CB -0.318 37.368 38.000 -0.524 0.000 1.093 116 I HN 0.249 nan 8.210 nan 0.000 0.430 117 K N 1.310 121.562 120.400 -0.246 0.000 2.032 117 K HA -0.188 4.132 4.320 -0.000 0.000 0.209 117 K C 2.311 178.820 176.600 -0.151 0.000 1.048 117 K CA 1.636 57.833 56.287 -0.150 0.000 0.927 117 K CB -0.334 32.119 32.500 -0.077 0.000 0.712 117 K HN 0.280 nan 8.250 nan 0.000 0.441 118 A N 1.875 124.605 122.820 -0.150 0.000 1.869 118 A HA -0.259 4.061 4.320 -0.000 0.000 0.218 118 A C 2.462 179.939 177.584 -0.179 0.000 1.203 118 A CA 2.435 54.397 52.037 -0.124 0.000 0.638 118 A CB -1.074 17.863 19.000 -0.105 0.000 0.831 118 A HN 0.386 nan 8.150 nan 0.000 0.450 119 A N -0.912 121.733 122.820 -0.293 0.000 1.927 119 A HA 0.002 4.322 4.320 -0.000 0.000 0.220 119 A C 2.240 179.565 177.584 -0.431 0.000 1.185 119 A CA 2.106 53.926 52.037 -0.362 0.000 0.639 119 A CB -1.353 17.291 19.000 -0.594 0.000 0.820 119 A HN 1.072 nan 8.150 nan 0.000 0.451 120 G N -1.277 107.300 108.800 -0.373 0.000 3.124 120 G HA2 0.183 4.143 3.960 -0.000 0.000 0.212 120 G HA3 0.183 4.143 3.960 -0.000 0.000 0.212 120 G C 1.074 175.977 174.900 0.005 0.000 1.181 120 G CA 1.220 46.172 45.100 -0.246 0.000 0.803 120 G HN 0.711 nan 8.290 nan 0.000 0.529 121 T N -2.561 111.966 114.554 -0.045 0.000 3.086 121 T HA 0.585 4.935 4.350 -0.000 0.000 0.250 121 T C 1.197 175.940 174.700 0.072 0.000 1.074 121 T CA 0.318 62.448 62.100 0.050 0.000 0.988 121 T CB 0.458 69.338 68.868 0.021 0.000 0.988 121 T HN 0.279 nan 8.240 nan 0.000 0.530 122 A N 3.378 126.211 122.820 0.022 0.000 2.466 122 A HA 0.561 4.881 4.320 -0.000 0.000 0.238 122 A C -1.605 176.148 177.584 0.281 0.000 1.074 122 A CA -1.164 50.922 52.037 0.082 0.000 0.774 122 A CB -0.156 18.799 19.000 -0.075 0.000 1.015 122 A HN 0.420 nan 8.150 nan 0.000 0.498 123 P HA 0.421 nan 4.420 nan 0.000 0.277 123 P C -0.561 176.938 177.300 0.333 0.000 1.271 123 P CA -0.149 63.098 63.100 0.245 0.000 0.795 123 P CB 1.152 32.933 31.700 0.136 0.000 1.101 124 S N -2.017 113.821 115.700 0.230 0.000 2.537 124 S HA 0.562 5.032 4.470 -0.000 0.000 0.271 124 S C -0.150 174.521 174.600 0.119 0.000 1.148 124 S CA -0.638 57.645 58.200 0.139 0.000 0.868 124 S CB 0.763 63.906 63.200 -0.095 0.000 1.115 124 S HN 0.615 nan 8.310 nan 0.000 0.461 125 G N 1.104 109.999 108.800 0.158 0.000 2.225 125 G HA2 0.513 4.473 3.960 -0.000 0.000 0.245 125 G HA3 0.513 4.473 3.960 -0.000 0.000 0.245 125 G C 1.081 176.109 174.900 0.213 0.000 1.249 125 G CA 0.114 45.356 45.100 0.238 0.000 0.919 125 G HN 2.335 nan 8.290 nan 0.000 0.486 126 A N 2.312 125.220 122.820 0.146 0.000 2.771 126 A HA -0.213 4.106 4.320 -0.000 0.000 0.294 126 A C 1.095 178.782 177.584 0.170 0.000 1.500 126 A CA 1.953 54.063 52.037 0.122 0.000 0.829 126 A CB -2.259 16.804 19.000 0.106 0.000 0.998 126 A HN 2.805 nan 8.150 nan 0.000 0.526 127 H N -2.171 116.913 119.070 0.024 0.000 2.680 127 H HA -0.152 4.404 4.556 -0.000 0.000 0.328 127 H C 0.966 176.256 175.328 -0.064 0.000 1.139 127 H CA 2.380 58.420 56.048 -0.012 0.000 1.124 127 H CB -1.388 28.374 29.762 0.000 0.000 1.584 127 H HN 1.324 nan 8.280 nan 0.000 0.410 128 T N -2.160 112.197 114.554 -0.328 0.000 2.959 128 T HA 0.161 4.511 4.350 -0.000 0.000 0.254 128 T C 0.655 174.914 174.700 -0.735 0.000 1.003 128 T CA 0.187 62.017 62.100 -0.450 0.000 0.950 128 T CB 0.227 68.899 68.868 -0.328 0.000 1.090 128 T HN 0.530 nan 8.240 nan 0.000 0.503 129 E N 2.491 122.174 120.200 -0.861 0.000 2.222 129 E HA -0.106 4.244 4.350 -0.000 0.000 0.189 129 E C -2.387 173.206 176.600 -1.677 0.000 1.415 129 E CA 0.188 55.717 56.400 -1.452 0.000 0.689 129 E CB -0.845 28.412 29.700 -0.738 0.000 1.107 129 E HN 0.491 nan 8.360 nan 0.000 0.350 130 P HA 0.112 nan 4.420 nan 0.000 0.208 130 P C -1.066 176.002 177.300 -0.386 0.000 1.837 130 P CA 0.026 62.627 63.100 -0.832 0.000 0.953 130 P CB -0.760 30.555 31.700 -0.641 0.000 1.870 131 W N -1.172 120.066 121.300 -0.103 0.000 3.032 131 W HA 0.720 5.379 4.660 -0.000 0.000 0.335 131 W C -1.221 175.164 176.519 -0.224 0.000 1.154 131 W CA -1.330 55.898 57.345 -0.194 0.000 1.204 131 W CB 0.042 29.338 29.460 -0.273 0.000 1.416 131 W HN -0.331 nan 8.180 nan 0.000 0.521 132 T N 2.627 117.167 114.554 -0.023 0.000 2.881 132 T HA 0.565 4.914 4.350 -0.000 0.000 0.290 132 T C -1.633 172.977 174.700 -0.149 0.000 1.000 132 T CA -0.423 61.684 62.100 0.012 0.000 0.978 132 T CB 0.777 69.674 68.868 0.050 0.000 0.997 132 T HN 0.218 nan 8.240 nan 0.000 0.443 133 F N 2.292 122.352 119.950 0.185 0.000 2.332 133 F HA 0.456 4.983 4.527 -0.000 0.000 0.368 133 F C 0.119 175.999 175.800 0.135 0.000 1.110 133 F CA -0.901 57.181 58.000 0.136 0.000 1.087 133 F CB 1.101 40.139 39.000 0.063 0.000 1.235 133 F HN 0.180 nan 8.300 nan 0.000 0.470 134 V N 5.408 125.507 119.914 0.309 0.000 2.334 134 V HA 0.268 4.388 4.120 -0.000 0.000 0.267 134 V C 0.042 176.255 176.094 0.199 0.000 1.040 134 V CA -0.666 61.779 62.300 0.242 0.000 0.866 134 V CB 0.991 32.994 31.823 0.299 0.000 1.019 134 V HN 0.419 nan 8.190 nan 0.000 0.468 135 V N 5.647 125.654 119.914 0.154 0.000 2.607 135 V HA 0.478 4.598 4.120 -0.000 0.000 0.289 135 V C 0.062 176.213 176.094 0.094 0.000 1.053 135 V CA -0.309 62.058 62.300 0.112 0.000 0.996 135 V CB 1.815 33.689 31.823 0.085 0.000 0.995 135 V HN 0.583 nan 8.190 nan 0.000 0.476 136 V N 5.017 124.982 119.914 0.084 0.000 2.555 136 V HA 0.465 4.585 4.120 -0.000 0.000 0.283 136 V C 0.265 176.401 176.094 0.070 0.000 1.020 136 V CA -0.428 61.919 62.300 0.077 0.000 0.883 136 V CB 1.580 33.454 31.823 0.085 0.000 1.030 136 V HN 0.918 nan 8.190 nan 0.000 0.448 137 K N 4.543 124.980 120.400 0.062 0.000 2.242 137 K HA 0.203 4.523 4.320 -0.000 0.000 0.200 137 K C 0.712 177.350 176.600 0.065 0.000 1.050 137 K CA 1.016 57.341 56.287 0.063 0.000 0.981 137 K CB -0.017 32.515 32.500 0.053 0.000 0.795 137 K HN 0.747 nan 8.250 nan 0.000 0.477 138 D N 1.047 121.482 120.400 0.058 0.000 2.434 138 D HA 0.015 4.655 4.640 -0.000 0.000 0.252 138 D C -1.792 174.546 176.300 0.064 0.000 1.185 138 D CA -1.456 52.577 54.000 0.056 0.000 0.886 138 D CB 1.288 42.117 40.800 0.048 0.000 1.148 138 D HN 0.017 nan 8.370 nan 0.000 0.483 139 P HA -0.152 nan 4.420 nan 0.000 0.215 139 P C 0.569 177.919 177.300 0.083 0.000 1.157 139 P CA 1.027 64.165 63.100 0.062 0.000 0.874 139 P CB 0.186 31.911 31.700 0.041 0.000 0.790 140 D N -1.671 118.774 120.400 0.075 0.000 2.178 140 D HA -0.123 4.517 4.640 -0.000 0.000 0.201 140 D C 1.774 178.136 176.300 0.103 0.000 0.980 140 D CA 1.118 55.176 54.000 0.097 0.000 0.842 140 D CB -0.558 40.283 40.800 0.068 0.000 0.948 140 D HN 0.154 nan 8.370 nan 0.000 0.472 141 M N 0.286 119.934 119.600 0.080 0.000 2.394 141 M HA 0.037 4.517 4.480 -0.000 0.000 0.266 141 M C 1.628 177.974 176.300 0.077 0.000 1.098 141 M CA 1.116 56.457 55.300 0.068 0.000 1.149 141 M CB 0.263 32.898 32.600 0.058 0.000 1.369 141 M HN -0.267 nan 8.290 nan 0.000 0.450 142 K N -0.972 119.482 120.400 0.091 0.000 2.026 142 K HA -0.225 4.095 4.320 -0.000 0.000 0.208 142 K C 2.194 178.864 176.600 0.117 0.000 1.048 142 K CA 1.635 57.979 56.287 0.095 0.000 0.929 142 K CB -0.632 31.924 32.500 0.094 0.000 0.713 142 K HN 0.555 nan 8.250 nan 0.000 0.439 143 H N 0.911 119.992 119.070 0.019 0.000 2.387 143 H HA -0.054 4.502 4.556 -0.000 0.000 0.299 143 H C 1.758 177.092 175.328 0.009 0.000 1.090 143 H CA 1.157 57.210 56.048 0.009 0.000 1.332 143 H CB 0.466 30.233 29.762 0.010 0.000 1.386 143 H HN 0.017 nan 8.280 nan 0.000 0.516 144 K N 0.559 120.943 120.400 -0.026 0.000 2.211 144 K HA -0.083 4.237 4.320 -0.000 0.000 0.203 144 K C 2.252 178.806 176.600 -0.076 0.000 1.050 144 K CA 0.595 56.833 56.287 -0.082 0.000 0.945 144 K CB -0.009 32.483 32.500 -0.014 0.000 0.732 144 K HN 0.421 nan 8.250 nan 0.000 0.451 145 I N 0.362 120.914 120.570 -0.030 0.000 2.286 145 I HA -0.212 3.958 4.170 -0.000 0.000 0.245 145 I C 2.769 178.861 176.117 -0.042 0.000 1.104 145 I CA 0.792 62.084 61.300 -0.013 0.000 1.397 145 I CB -0.174 37.842 38.000 0.027 0.000 1.072 145 I HN 0.122 nan 8.210 nan 0.000 0.417 146 R N 1.184 121.647 120.500 -0.061 0.000 2.073 146 R HA -0.192 4.148 4.340 -0.000 0.000 0.234 146 R C 2.075 178.310 176.300 -0.108 0.000 1.134 146 R CA 1.666 57.721 56.100 -0.075 0.000 0.952 146 R CB -0.168 30.113 30.300 -0.032 0.000 0.850 146 R HN 0.405 nan 8.270 nan 0.000 0.433 147 E N 0.209 120.288 120.200 -0.203 0.000 2.097 147 E HA -0.222 4.128 4.350 -0.000 0.000 0.196 147 E C 2.091 178.631 176.600 -0.101 0.000 1.000 147 E CA 1.569 57.863 56.400 -0.177 0.000 0.804 147 E CB -0.151 29.401 29.700 -0.247 0.000 0.740 147 E HN 0.420 nan 8.360 nan 0.000 0.454 148 I N 0.698 121.218 120.570 -0.083 0.000 2.252 148 I HA -0.267 3.902 4.170 -0.000 0.000 0.245 148 I C 2.351 178.445 176.117 -0.038 0.000 1.102 148 I CA 1.005 62.274 61.300 -0.051 0.000 1.385 148 I CB -0.128 37.853 38.000 -0.032 0.000 1.064 148 I HN 0.109 nan 8.210 nan 0.000 0.414 149 I N 0.390 120.943 120.570 -0.028 0.000 2.193 149 I HA -0.227 3.942 4.170 -0.000 0.000 0.240 149 I C 2.447 178.569 176.117 0.009 0.000 1.084 149 I CA 1.223 62.519 61.300 -0.006 0.000 1.365 149 I CB -0.448 37.554 38.000 0.003 0.000 1.064 149 I HN 0.204 nan 8.210 nan 0.000 0.410 150 E N 0.669 120.876 120.200 0.011 0.000 2.114 150 E HA -0.339 4.011 4.350 -0.000 0.000 0.199 150 E C 1.998 178.576 176.600 -0.037 0.000 1.008 150 E CA 1.769 58.206 56.400 0.061 0.000 0.810 150 E CB -0.280 29.470 29.700 0.084 0.000 0.739 150 E HN 0.540 nan 8.360 nan 0.000 0.456 151 E N 0.533 120.690 120.200 -0.073 0.000 2.072 151 E HA -0.188 4.162 4.350 -0.000 0.000 0.191 151 E C 2.004 178.527 176.600 -0.128 0.000 0.985 151 E CA 0.794 57.118 56.400 -0.127 0.000 0.801 151 E CB 0.239 29.880 29.700 -0.097 0.000 0.750 151 E HN 0.129 nan 8.360 nan 0.000 0.452 152 E N 0.480 120.635 120.200 -0.075 0.000 2.107 152 E HA -0.178 4.172 4.350 -0.000 0.000 0.191 152 E C 1.934 178.498 176.600 -0.059 0.000 0.982 152 E CA 0.907 57.269 56.400 -0.064 0.000 0.809 152 E CB -0.093 29.584 29.700 -0.038 0.000 0.756 152 E HN 0.250 nan 8.360 nan 0.000 0.459 153 E N 1.021 121.217 120.200 -0.008 0.000 2.152 153 E HA -0.145 4.205 4.350 -0.000 0.000 0.192 153 E C 1.911 178.595 176.600 0.140 0.000 0.983 153 E CA 0.882 57.334 56.400 0.088 0.000 0.818 153 E CB 0.065 29.882 29.700 0.195 0.000 0.758 153 E HN 0.294 nan 8.360 nan 0.000 0.467 154 E N 0.046 120.170 120.200 -0.128 0.000 2.110 154 E HA -0.200 4.150 4.350 -0.000 0.000 0.193 154 E C 1.827 178.230 176.600 -0.329 0.000 0.988 154 E CA 1.268 57.330 56.400 -0.563 0.000 0.804 154 E CB -0.099 28.857 29.700 -1.240 0.000 0.745 154 E HN 0.328 nan 8.360 nan 0.000 0.458 155 I N 1.255 121.690 120.570 -0.225 0.000 2.252 155 I HA -0.257 3.913 4.170 -0.000 0.000 0.245 155 I C 2.031 178.085 176.117 -0.106 0.000 1.102 155 I CA 1.317 62.525 61.300 -0.153 0.000 1.385 155 I CB -0.384 37.541 38.000 -0.125 0.000 1.064 155 I HN 0.157 nan 8.210 nan 0.000 0.414 156 N N -0.073 118.562 118.700 -0.108 0.000 2.069 156 N HA -0.235 4.505 4.740 -0.000 0.000 0.191 156 N C 1.924 177.301 175.510 -0.221 0.000 1.031 156 N CA 1.358 54.293 53.050 -0.192 0.000 0.852 156 N CB -0.300 38.021 38.487 -0.278 0.000 1.018 156 N HN 0.216 nan 8.380 nan 0.000 0.423 157 Y N 0.496 120.729 120.300 -0.112 0.000 2.128 157 Y HA -0.152 4.398 4.550 0.000 0.000 0.284 157 Y C 2.300 178.191 175.900 -0.014 0.000 1.154 157 Y CA 1.231 59.312 58.100 -0.032 0.000 1.149 157 Y CB -0.093 38.483 38.460 0.193 0.000 0.976 157 Y HN 0.073 nan 8.280 nan 0.000 0.505 158 M N -1.037 118.636 119.600 0.122 0.000 2.319 158 M HA -0.124 4.356 4.480 -0.000 0.000 0.265 158 M C 1.439 177.743 176.300 0.007 0.000 1.068 158 M CA 1.679 57.009 55.300 0.049 0.000 1.118 158 M CB -0.009 32.563 32.600 -0.046 0.000 1.395 158 M HN 0.004 nan 8.290 nan 0.000 0.435 159 K N -2.640 117.742 120.400 -0.029 0.000 2.937 159 K HA 0.225 4.545 4.320 -0.000 0.000 0.194 159 K C 1.912 178.482 176.600 -0.050 0.000 1.589 159 K CA 0.120 56.388 56.287 -0.031 0.000 1.303 159 K CB 0.131 32.613 32.500 -0.031 0.000 1.864 159 K HN -0.013 nan 8.250 nan 0.000 0.608 160 R N 1.261 121.711 120.500 -0.084 0.000 2.105 160 R HA 0.092 4.432 4.340 -0.000 0.000 0.239 160 R C 2.245 178.483 176.300 -0.105 0.000 1.135 160 R CA 1.834 57.880 56.100 -0.090 0.000 0.967 160 R CB -0.154 30.079 30.300 -0.110 0.000 0.861 160 R HN 0.156 nan 8.270 nan 0.000 0.442 161 M N -1.432 118.031 119.600 -0.227 0.000 2.334 161 M HA 0.204 4.684 4.480 -0.000 0.000 0.266 161 M C 0.716 177.052 176.300 0.061 0.000 1.082 161 M CA 0.719 55.830 55.300 -0.315 0.000 1.141 161 M CB 0.350 32.349 32.600 -1.003 0.000 1.380 161 M HN 0.252 nan 8.290 nan 0.000 0.440 162 G N 0.606 109.415 108.800 0.015 0.000 2.629 162 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.686 162 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.686 162 G C -0.209 174.747 174.900 0.093 0.000 1.232 162 G CA -0.741 44.409 45.100 0.084 0.000 0.803 162 G HN 0.062 nan 8.290 nan 0.000 0.638 163 K N 0.415 120.866 120.400 0.084 0.000 2.009 163 K HA -0.054 4.266 4.320 -0.000 0.000 0.210 163 K C 2.574 179.241 176.600 0.111 0.000 1.049 163 K CA 1.950 58.287 56.287 0.083 0.000 0.929 163 K CB -0.505 32.034 32.500 0.065 0.000 0.714 163 K HN 0.595 nan 8.250 nan 0.000 0.440 164 R N -0.516 120.057 120.500 0.121 0.000 2.082 164 R HA -0.188 4.152 4.340 -0.000 0.000 0.234 164 R C 2.130 178.548 176.300 0.195 0.000 1.136 164 R CA 1.725 57.899 56.100 0.124 0.000 0.935 164 R CB -0.551 29.804 30.300 0.092 0.000 0.842 164 R HN 0.340 nan 8.270 nan 0.000 0.430 165 W N 0.889 122.184 121.300 -0.008 0.000 2.321 165 W HA -0.206 4.454 4.660 0.000 0.000 0.306 165 W C 1.782 178.288 176.519 -0.021 0.000 1.217 165 W CA 1.438 58.768 57.345 -0.024 0.000 1.257 165 W CB -0.777 28.653 29.460 -0.049 0.000 1.145 165 W HN 0.027 nan 8.180 nan 0.000 0.509 166 V N 0.428 120.456 119.914 0.189 0.000 2.427 166 V HA -0.306 3.814 4.120 -0.000 0.000 0.248 166 V C 2.316 178.505 176.094 0.159 0.000 1.051 166 V CA 2.434 64.789 62.300 0.092 0.000 1.048 166 V CB -1.341 30.531 31.823 0.081 0.000 0.666 166 V HN 0.110 nan 8.190 nan 0.000 0.456 167 T N -0.458 114.184 114.554 0.146 0.000 2.746 167 T HA -0.193 4.156 4.350 -0.000 0.000 0.267 167 T C 1.613 176.388 174.700 0.125 0.000 1.039 167 T CA 1.630 63.802 62.100 0.119 0.000 1.142 167 T CB -0.379 68.547 68.868 0.096 0.000 0.866 167 T HN 0.418 nan 8.240 nan 0.000 0.444 168 D N 0.809 121.301 120.400 0.153 0.000 2.310 168 D HA 0.035 4.675 4.640 -0.000 0.000 0.212 168 D C 1.691 178.078 176.300 0.145 0.000 0.965 168 D CA 0.551 54.628 54.000 0.128 0.000 0.879 168 D CB -0.104 40.765 40.800 0.114 0.000 0.921 168 D HN 0.345 nan 8.370 nan 0.000 0.510 169 L N 0.030 121.365 121.223 0.187 0.000 2.585 169 L HA 0.038 4.378 4.340 -0.000 0.000 0.226 169 L C 2.038 178.996 176.870 0.146 0.000 1.113 169 L CA -0.005 54.946 54.840 0.186 0.000 0.876 169 L CB 0.206 42.404 42.059 0.231 0.000 1.072 169 L HN -0.190 nan 8.230 nan 0.000 0.468 170 K N 1.544 122.017 120.400 0.123 0.000 2.001 170 K HA -0.209 4.111 4.320 -0.000 0.000 0.214 170 K C 1.943 178.586 176.600 0.071 0.000 1.050 170 K CA 1.636 57.977 56.287 0.091 0.000 0.934 170 K CB -0.505 32.039 32.500 0.073 0.000 0.718 170 K HN 0.403 nan 8.250 nan 0.000 0.443 171 K N 1.072 121.512 120.400 0.066 0.000 2.286 171 K HA -0.140 4.179 4.320 -0.000 0.000 0.203 171 K C 1.919 178.554 176.600 0.058 0.000 1.045 171 K CA 1.431 57.751 56.287 0.054 0.000 0.935 171 K CB -0.378 32.150 32.500 0.047 0.000 0.737 171 K HN 0.124 nan 8.250 nan 0.000 0.460 172 L N 0.128 121.394 121.223 0.073 0.000 2.509 172 L HA 0.189 4.529 4.340 -0.000 0.000 0.222 172 L C 0.683 177.598 176.870 0.076 0.000 1.123 172 L CA 0.007 54.893 54.840 0.076 0.000 0.856 172 L CB -0.200 41.909 42.059 0.085 0.000 0.985 172 L HN 0.163 nan 8.230 nan 0.000 0.456 173 R N -0.586 119.953 120.500 0.066 0.000 3.936 173 R HA -0.130 4.210 4.340 -0.000 0.000 0.366 173 R C 0.287 176.596 176.300 0.015 0.000 1.158 173 R CA 0.781 56.905 56.100 0.040 0.000 0.969 173 R CB -2.610 27.721 30.300 0.053 0.000 1.504 173 R HN 0.507 nan 8.270 nan 0.000 0.538 174 T N -0.301 114.280 114.554 0.044 0.000 2.882 174 T HA 0.489 4.839 4.350 -0.000 0.000 0.287 174 T C 0.517 175.138 174.700 -0.131 0.000 1.014 174 T CA -0.148 61.965 62.100 0.023 0.000 1.049 174 T CB 1.743 70.697 68.868 0.144 0.000 1.001 174 T HN 0.404 nan 8.240 nan 0.000 0.525 175 N N -0.616 117.906 118.700 -0.297 0.000 3.522 175 N HA 0.329 5.068 4.740 -0.000 0.000 0.328 175 N C -0.049 175.167 175.510 -0.490 0.000 1.623 175 N CA -0.995 51.576 53.050 -0.797 0.000 0.812 175 N CB -0.132 37.847 38.487 -0.847 0.000 2.008 175 N HN 0.794 nan 8.380 nan 0.000 0.601 176 W N -0.602 120.455 121.300 -0.405 0.000 3.139 176 W HA 0.551 5.211 4.660 -0.000 0.000 0.260 176 W C -0.531 175.918 176.519 -0.117 0.000 1.312 176 W CA -0.616 56.644 57.345 -0.141 0.000 1.606 176 W CB -0.397 29.015 29.460 -0.080 0.000 1.118 176 W HN 0.196 nan 8.180 nan 0.000 0.675 177 I N 3.524 123.936 120.570 -0.263 0.000 2.452 177 I HA 0.086 4.256 4.170 -0.000 0.000 0.287 177 I C 0.234 176.249 176.117 -0.170 0.000 1.079 177 I CA 0.105 61.319 61.300 -0.143 0.000 1.387 177 I CB 0.710 38.584 38.000 -0.211 0.000 1.404 177 I HN -0.176 nan 8.210 nan 0.000 0.522 178 K N 7.085 127.359 120.400 -0.210 0.000 2.762 178 K HA 0.219 4.539 4.320 -0.000 0.000 0.180 178 K C 0.453 176.725 176.600 -0.547 0.000 1.067 178 K CA -0.157 55.829 56.287 -0.502 0.000 0.973 178 K CB 0.770 32.959 32.500 -0.519 0.000 1.290 178 K HN 0.552 nan 8.250 nan 0.000 0.604 179 E N -0.039 119.958 120.200 -0.339 0.000 2.160 179 E HA -0.224 4.126 4.350 -0.000 0.000 0.195 179 E C 1.264 177.775 176.600 -0.148 0.000 0.991 179 E CA 1.661 57.957 56.400 -0.173 0.000 0.810 179 E CB -0.356 29.311 29.700 -0.054 0.000 0.742 179 E HN 0.597 nan 8.360 nan 0.000 0.466 180 Y N 0.173 120.452 120.300 -0.034 0.000 2.384 180 Y HA -0.120 4.430 4.550 -0.000 0.000 0.289 180 Y C 1.837 177.739 175.900 0.003 0.000 1.152 180 Y CA 0.498 58.583 58.100 -0.024 0.000 1.258 180 Y CB -0.658 37.763 38.460 -0.066 0.000 0.979 180 Y HN -0.071 nan 8.280 nan 0.000 0.549 181 L N 0.156 121.258 121.223 -0.202 0.000 2.275 181 L HA -0.114 4.226 4.340 -0.000 0.000 0.215 181 L C 1.691 178.584 176.870 0.038 0.000 1.119 181 L CA 1.118 55.946 54.840 -0.021 0.000 0.790 181 L CB -0.372 41.623 42.059 -0.106 0.000 0.919 181 L HN 0.254 nan 8.230 nan 0.000 0.443 182 D N -0.938 119.476 120.400 0.024 0.000 2.414 182 D HA -0.079 4.561 4.640 -0.000 0.000 0.237 182 D C 2.344 178.676 176.300 0.054 0.000 0.975 182 D CA 1.782 55.814 54.000 0.053 0.000 0.917 182 D CB 0.037 40.863 40.800 0.043 0.000 1.061 182 D HN 0.247 nan 8.370 nan 0.000 0.480 183 T N -0.342 114.247 114.554 0.057 0.000 2.788 183 T HA 0.043 4.393 4.350 -0.000 0.000 0.268 183 T C 1.138 175.888 174.700 0.083 0.000 1.044 183 T CA 0.740 62.880 62.100 0.067 0.000 1.139 183 T CB -0.330 68.585 68.868 0.078 0.000 0.867 183 T HN 0.089 nan 8.240 nan 0.000 0.454 184 A N 3.723 126.608 122.820 0.108 0.000 2.520 184 A HA 0.383 4.703 4.320 -0.000 0.000 0.245 184 A C -0.371 177.263 177.584 0.083 0.000 1.072 184 A CA -1.027 51.070 52.037 0.100 0.000 0.761 184 A CB 0.214 19.286 19.000 0.121 0.000 1.004 184 A HN 0.365 nan 8.150 nan 0.000 0.499 185 P HA -0.031 nan 4.420 nan 0.000 0.218 185 P C 0.089 177.434 177.300 0.076 0.000 1.149 185 P CA 1.107 64.258 63.100 0.085 0.000 0.817 185 P CB 0.114 31.869 31.700 0.091 0.000 0.785 186 V N 0.442 120.390 119.914 0.057 0.000 2.711 186 V HA 0.267 4.387 4.120 -0.000 0.000 0.304 186 V C -0.286 175.840 176.094 0.054 0.000 1.097 186 V CA -0.718 61.613 62.300 0.051 0.000 0.906 186 V CB 2.616 34.457 31.823 0.029 0.000 1.015 186 V HN -0.134 nan 8.190 nan 0.000 0.427 187 L N 5.505 126.769 121.223 0.069 0.000 2.317 187 L HA 0.647 4.987 4.340 -0.000 0.000 0.281 187 L C -0.686 176.231 176.870 0.078 0.000 1.024 187 L CA -0.551 54.334 54.840 0.075 0.000 0.810 187 L CB 1.836 43.949 42.059 0.090 0.000 1.240 187 L HN 0.464 nan 8.230 nan 0.000 0.427 188 I N 4.176 124.790 120.570 0.073 0.000 2.355 188 I HA 0.286 4.456 4.170 -0.000 0.000 0.288 188 I C -0.736 175.434 176.117 0.088 0.000 0.999 188 I CA -0.626 60.737 61.300 0.105 0.000 1.163 188 I CB 1.780 39.850 38.000 0.117 0.000 1.316 188 I HN 0.333 nan 8.210 nan 0.000 0.454 189 L N 7.717 128.999 121.223 0.098 0.000 2.275 189 L HA 0.431 4.771 4.340 -0.000 0.000 0.288 189 L C -0.312 176.544 176.870 -0.024 0.000 1.046 189 L CA -0.094 54.739 54.840 -0.010 0.000 0.805 189 L CB 1.038 43.095 42.059 -0.004 0.000 1.193 189 L HN 0.397 nan 8.230 nan 0.000 0.426 190 I N 3.585 124.065 120.570 -0.150 0.000 2.336 190 I HA 0.372 4.542 4.170 -0.000 0.000 0.292 190 I C -0.474 175.439 176.117 -0.340 0.000 0.991 190 I CA 0.039 61.219 61.300 -0.200 0.000 1.227 190 I CB 0.557 38.448 38.000 -0.181 0.000 1.366 190 I HN 0.230 nan 8.210 nan 0.000 0.466 191 F N 4.834 124.701 119.950 -0.139 0.000 2.443 191 F HA 0.505 5.032 4.527 -0.000 0.000 0.335 191 F C 0.360 176.107 175.800 -0.087 0.000 1.104 191 F CA -0.833 57.112 58.000 -0.093 0.000 1.013 191 F CB 1.468 40.412 39.000 -0.094 0.000 1.136 191 F HN 0.358 nan 8.300 nan 0.000 0.470 192 K N 2.107 122.574 120.400 0.111 0.000 2.143 192 K HA 0.428 4.748 4.320 -0.000 0.000 0.272 192 K C -1.098 175.557 176.600 0.093 0.000 1.001 192 K CA -0.867 55.477 56.287 0.095 0.000 0.915 192 K CB 0.914 33.462 32.500 0.079 0.000 1.047 192 K HN 0.598 nan 8.250 nan 0.000 0.458 193 Q N 2.160 122.011 119.800 0.085 0.000 2.406 193 Q HA 0.052 4.391 4.340 -0.000 0.000 0.242 193 Q C 1.096 177.217 176.000 0.202 0.000 1.036 193 Q CA -0.547 55.332 55.803 0.127 0.000 0.904 193 Q CB 1.052 29.921 28.738 0.218 0.000 1.244 193 Q HN 0.695 nan 8.270 nan 0.000 0.478 194 V N -0.010 119.959 119.914 0.092 0.000 2.594 194 V HA -0.175 3.945 4.120 -0.000 0.000 0.253 194 V C 0.574 176.674 176.094 0.010 0.000 1.069 194 V CA 1.519 63.866 62.300 0.077 0.000 1.082 194 V CB -1.135 30.743 31.823 0.093 0.000 0.680 194 V HN 0.865 nan 8.190 nan 0.000 0.469 195 H N -1.959 116.981 119.070 -0.218 0.000 2.960 195 H HA 0.900 5.456 4.556 -0.000 0.000 0.303 195 H C -0.078 174.738 175.328 -0.852 0.000 1.412 195 H CA -0.453 55.174 56.048 -0.702 0.000 1.227 195 H CB 1.401 30.812 29.762 -0.586 0.000 1.912 195 H HN 0.293 nan 8.280 nan 0.000 0.583 196 G N -0.881 107.262 108.800 -1.095 0.000 2.921 196 G HA2 0.542 4.502 3.960 -0.000 0.000 0.291 196 G HA3 0.542 4.502 3.960 -0.000 0.000 0.291 196 G C -1.974 172.420 174.900 -0.843 0.000 1.370 196 G CA -0.994 43.705 45.100 -0.668 0.000 0.847 196 G HN 0.374 nan 8.290 nan 0.000 0.532 197 F N 0.108 119.960 119.950 -0.164 0.000 2.556 197 F HA 0.702 5.229 4.527 0.000 0.000 0.314 197 F C 0.706 176.474 175.800 -0.053 0.000 1.106 197 F CA -0.587 57.343 58.000 -0.116 0.000 0.911 197 F CB 2.329 41.242 39.000 -0.145 0.000 1.190 197 F HN 0.682 nan 8.300 nan 0.000 0.448 198 A N 1.557 124.448 122.820 0.118 0.000 2.272 198 A HA 0.638 4.958 4.320 -0.000 0.000 0.275 198 A C 1.365 178.999 177.584 0.083 0.000 1.096 198 A CA 0.172 52.253 52.037 0.073 0.000 0.822 198 A CB -0.021 19.006 19.000 0.044 0.000 1.088 198 A HN 1.144 nan 8.150 nan 0.000 0.495 199 A N 1.042 123.895 122.820 0.055 0.000 1.900 199 A HA -0.317 4.003 4.320 -0.000 0.000 0.225 199 A C 1.583 179.189 177.584 0.038 0.000 1.414 199 A CA 2.424 54.486 52.037 0.042 0.000 0.702 199 A CB -1.477 17.542 19.000 0.032 0.000 0.845 199 A HN 1.107 nan 8.150 nan 0.000 0.478 200 N N -0.577 118.147 118.700 0.039 0.000 2.485 200 N HA 0.240 4.980 4.740 -0.000 0.000 0.199 200 N C 1.009 176.546 175.510 0.045 0.000 1.236 200 N CA 0.900 53.970 53.050 0.033 0.000 0.852 200 N CB -0.253 38.251 38.487 0.029 0.000 1.018 200 N HN 0.963 nan 8.380 nan 0.000 0.457 201 G N 0.464 109.307 108.800 0.071 0.000 2.175 201 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.265 201 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.265 201 G C 0.104 175.135 174.900 0.217 0.000 0.979 201 G CA 0.315 45.478 45.100 0.105 0.000 0.663 201 G HN 0.372 nan 8.290 nan 0.000 0.533 202 K N 1.060 121.555 120.400 0.158 0.000 2.144 202 K HA 0.414 4.734 4.320 -0.000 0.000 0.270 202 K C 0.875 177.509 176.600 0.056 0.000 1.005 202 K CA -0.578 55.781 56.287 0.119 0.000 0.932 202 K CB 0.569 33.093 32.500 0.040 0.000 1.021 202 K HN 0.409 nan 8.250 nan 0.000 0.462 203 K N 2.722 123.071 120.400 -0.085 0.000 2.382 203 K HA 0.024 4.344 4.320 -0.000 0.000 0.275 203 K C 0.284 176.697 176.600 -0.312 0.000 1.009 203 K CA 0.183 56.218 56.287 -0.420 0.000 0.970 203 K CB 0.310 32.546 32.500 -0.440 0.000 0.934 203 K HN 0.494 nan 8.250 nan 0.000 0.479 204 K N 0.066 120.232 120.400 -0.389 0.000 2.267 204 K HA 0.419 4.739 4.320 -0.000 0.000 0.246 204 K C -0.842 175.526 176.600 -0.386 0.000 0.954 204 K CA -0.971 55.155 56.287 -0.268 0.000 0.824 204 K CB 1.472 33.899 32.500 -0.122 0.000 1.167 204 K HN 0.182 nan 8.250 nan 0.000 0.431 205 V N 2.457 122.175 119.914 -0.326 0.000 2.465 205 V HA 0.134 4.254 4.120 -0.000 0.000 0.279 205 V C -0.329 175.474 176.094 -0.485 0.000 1.045 205 V CA -0.519 61.471 62.300 -0.517 0.000 0.938 205 V CB 0.585 32.008 31.823 -0.668 0.000 0.986 205 V HN 0.750 nan 8.190 nan 0.000 0.467 206 H N 4.354 123.136 119.070 -0.481 0.000 2.680 206 H HA 0.320 4.876 4.556 -0.000 0.000 0.260 206 H C -0.967 174.159 175.328 -0.338 0.000 1.328 206 H CA -0.721 55.128 56.048 -0.332 0.000 1.269 206 H CB 0.173 29.819 29.762 -0.192 0.000 1.446 206 H HN 0.598 nan 8.280 nan 0.000 0.527 207 Y N 1.491 121.814 120.300 0.039 0.000 2.805 207 Y HA -0.176 4.374 4.550 -0.000 0.000 0.331 207 Y C 0.362 176.299 175.900 0.063 0.000 1.241 207 Y CA 0.143 58.208 58.100 -0.058 0.000 1.546 207 Y CB -0.442 38.030 38.460 0.021 0.000 1.248 207 Y HN 0.590 nan 8.280 nan 0.000 0.559 208 Y N 0.849 121.237 120.300 0.147 0.000 3.037 208 Y HA -0.364 4.186 4.550 -0.001 0.000 0.204 208 Y C 1.093 177.043 175.900 0.082 0.000 1.275 208 Y CA 0.542 58.704 58.100 0.104 0.000 1.066 208 Y CB -1.825 36.701 38.460 0.110 0.000 1.305 208 Y HN 0.748 nan 8.280 nan 0.000 0.499 209 N N -0.390 118.400 118.700 0.149 0.000 2.409 209 N HA -0.118 4.622 4.740 -0.000 0.000 0.179 209 N C 1.499 177.085 175.510 0.126 0.000 1.032 209 N CA 1.242 54.357 53.050 0.108 0.000 0.898 209 N CB -0.081 38.456 38.487 0.085 0.000 0.971 209 N HN 0.746 nan 8.380 nan 0.000 0.441 210 E N 0.678 120.955 120.200 0.128 0.000 2.076 210 E HA -0.011 4.339 4.350 -0.000 0.000 0.190 210 E C 1.698 178.374 176.600 0.127 0.000 0.979 210 E CA 0.671 57.139 56.400 0.112 0.000 0.807 210 E CB -0.041 29.712 29.700 0.088 0.000 0.761 210 E HN 0.407 nan 8.360 nan 0.000 0.454 211 I N 0.902 121.563 120.570 0.150 0.000 2.127 211 I HA -0.298 3.872 4.170 -0.000 0.000 0.241 211 I C 2.481 178.691 176.117 0.155 0.000 1.075 211 I CA 1.218 62.597 61.300 0.133 0.000 1.334 211 I CB -0.405 37.669 38.000 0.124 0.000 1.040 211 I HN 0.099 nan 8.210 nan 0.000 0.405 212 S N 0.635 116.454 115.700 0.198 0.000 2.365 212 S HA -0.169 4.301 4.470 -0.000 0.000 0.225 212 S C 2.058 176.885 174.600 0.379 0.000 1.039 212 S CA 1.556 59.920 58.200 0.273 0.000 1.033 212 S CB -0.590 62.752 63.200 0.236 0.000 0.887 212 S HN 0.256 nan 8.310 nan 0.000 0.447 213 V N 1.639 121.756 119.914 0.337 0.000 2.515 213 V HA -0.110 4.010 4.120 -0.000 0.000 0.250 213 V C 2.380 178.573 176.094 0.165 0.000 1.058 213 V CA 1.641 64.143 62.300 0.337 0.000 1.064 213 V CB -0.831 31.137 31.823 0.240 0.000 0.675 213 V HN 0.424 nan 8.190 nan 0.000 0.461 214 S N 0.011 115.788 115.700 0.129 0.000 2.368 214 S HA -0.072 4.397 4.470 -0.000 0.000 0.224 214 S C 1.904 176.546 174.600 0.071 0.000 1.029 214 S CA 1.386 59.634 58.200 0.080 0.000 0.988 214 S CB -0.278 62.962 63.200 0.066 0.000 0.838 214 S HN 0.497 nan 8.310 nan 0.000 0.462 215 I N 1.833 122.457 120.570 0.090 0.000 2.163 215 I HA -0.265 3.905 4.170 -0.000 0.000 0.243 215 I C 2.666 178.805 176.117 0.037 0.000 1.085 215 I CA 1.214 62.558 61.300 0.072 0.000 1.347 215 I CB -0.445 37.614 38.000 0.099 0.000 1.044 215 I HN 0.269 nan 8.210 nan 0.000 0.408 216 A N -0.429 122.400 122.820 0.014 0.000 1.902 216 A HA -0.309 4.011 4.320 -0.000 0.000 0.217 216 A C 2.531 180.094 177.584 -0.036 0.000 1.181 216 A CA 1.949 53.908 52.037 -0.131 0.000 0.623 216 A CB -1.453 17.283 19.000 -0.440 0.000 0.818 216 A HN 0.640 nan 8.150 nan 0.000 0.443 217 C N -0.368 118.950 119.300 0.030 0.000 2.413 217 C HA -0.010 4.450 4.460 -0.000 0.000 0.277 217 C C 2.887 177.892 174.990 0.024 0.000 1.265 217 C CA 1.162 60.212 59.018 0.055 0.000 1.752 217 C CB -1.691 26.081 27.740 0.053 0.000 1.998 217 C HN 0.618 nan 8.230 nan 0.000 0.489 218 G N 0.705 109.518 108.800 0.022 0.000 2.459 218 G HA2 -0.161 3.798 3.960 -0.000 0.000 0.217 218 G HA3 -0.161 3.798 3.960 -0.000 0.000 0.217 218 G C 1.575 176.485 174.900 0.017 0.000 1.183 218 G CA 1.140 46.252 45.100 0.020 0.000 0.776 218 G HN 0.596 nan 8.290 nan 0.000 0.552 219 L N -0.012 121.216 121.223 0.008 0.000 2.089 219 L HA -0.110 4.230 4.340 -0.000 0.000 0.213 219 L C 2.799 179.656 176.870 -0.022 0.000 1.079 219 L CA 0.659 55.499 54.840 0.001 0.000 0.758 219 L CB -0.515 41.523 42.059 -0.034 0.000 0.891 219 L HN 0.195 nan 8.230 nan 0.000 0.433 220 L N -0.152 121.047 121.223 -0.041 0.000 2.027 220 L HA -0.194 4.146 4.340 -0.000 0.000 0.206 220 L C 2.561 179.407 176.870 -0.039 0.000 1.074 220 L CA 1.367 56.171 54.840 -0.060 0.000 0.745 220 L CB -0.074 41.963 42.059 -0.038 0.000 0.898 220 L HN 0.253 nan 8.230 nan 0.000 0.433 221 L N -0.276 120.934 121.223 -0.022 0.000 2.083 221 L HA -0.193 4.147 4.340 -0.000 0.000 0.209 221 L C 2.831 179.681 176.870 -0.034 0.000 1.083 221 L CA 1.201 56.022 54.840 -0.031 0.000 0.752 221 L CB -0.877 41.164 42.059 -0.030 0.000 0.899 221 L HN 0.274 nan 8.230 nan 0.000 0.433 222 A N 0.124 122.937 122.820 -0.013 0.000 1.902 222 A HA -0.135 4.185 4.320 -0.000 0.000 0.217 222 A C 2.567 180.165 177.584 0.023 0.000 1.181 222 A CA 1.735 53.776 52.037 0.007 0.000 0.623 222 A CB -0.711 18.346 19.000 0.094 0.000 0.818 222 A HN 0.387 nan 8.150 nan 0.000 0.443 223 A N -0.187 122.639 122.820 0.009 0.000 1.873 223 A HA -0.031 4.289 4.320 -0.000 0.000 0.215 223 A C 2.168 179.739 177.584 -0.022 0.000 1.186 223 A CA 1.403 53.438 52.037 -0.002 0.000 0.616 223 A CB -0.696 18.281 19.000 -0.038 0.000 0.823 223 A HN 0.459 nan 8.150 nan 0.000 0.442 224 L N -0.990 120.207 121.223 -0.043 0.000 1.997 224 L HA -0.336 4.004 4.340 -0.000 0.000 0.216 224 L C 2.958 179.799 176.870 -0.048 0.000 1.074 224 L CA 2.191 56.998 54.840 -0.055 0.000 0.763 224 L CB -0.557 41.465 42.059 -0.061 0.000 0.890 224 L HN 0.501 nan 8.230 nan 0.000 0.434 225 Q N 0.440 120.213 119.800 -0.046 0.000 2.030 225 Q HA -0.268 4.072 4.340 -0.000 0.000 0.204 225 Q C 1.839 177.823 176.000 -0.028 0.000 0.986 225 Q CA 2.398 58.171 55.803 -0.050 0.000 0.843 225 Q CB -0.379 28.311 28.738 -0.080 0.000 0.904 225 Q HN 0.407 nan 8.270 nan 0.000 0.420 226 N N -0.697 118.000 118.700 -0.004 0.000 2.149 226 N HA -0.143 4.597 4.740 -0.000 0.000 0.188 226 N C 1.131 176.649 175.510 0.013 0.000 1.019 226 N CA 1.688 54.753 53.050 0.026 0.000 0.857 226 N CB -0.394 38.133 38.487 0.067 0.000 0.997 226 N HN 0.341 nan 8.380 nan 0.000 0.426 227 A N -1.261 121.557 122.820 -0.003 0.000 2.208 227 A HA 0.374 4.694 4.320 -0.000 0.000 0.209 227 A C 1.530 179.112 177.584 -0.003 0.000 1.161 227 A CA 0.791 52.824 52.037 -0.007 0.000 0.782 227 A CB -0.671 18.313 19.000 -0.027 0.000 0.816 227 A HN 0.563 nan 8.150 nan 0.000 0.477 228 G N -1.664 107.134 108.800 -0.003 0.000 2.157 228 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.248 228 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.248 228 G C 0.080 174.967 174.900 -0.021 0.000 0.979 228 G CA 0.372 45.484 45.100 0.019 0.000 0.650 228 G HN 0.419 nan 8.290 nan 0.000 0.529 229 L N -0.127 121.048 121.223 -0.080 0.000 2.400 229 L HA 0.863 5.203 4.340 -0.000 0.000 0.264 229 L C 0.899 177.714 176.870 -0.091 0.000 1.061 229 L CA -1.095 53.655 54.840 -0.149 0.000 0.799 229 L CB 1.731 43.677 42.059 -0.189 0.000 1.240 229 L HN 0.341 nan 8.230 nan 0.000 0.461 230 V N -2.551 117.307 119.914 -0.093 0.000 3.040 230 V HA 0.920 5.040 4.120 -0.000 0.000 0.312 230 V C -0.614 175.433 176.094 -0.079 0.000 1.115 230 V CA -0.303 61.958 62.300 -0.064 0.000 0.998 230 V CB 1.864 33.670 31.823 -0.027 0.000 1.042 230 V HN 0.845 nan 8.190 nan 0.000 0.433 231 T N 0.522 115.026 114.554 -0.084 0.000 2.711 231 T HA 0.640 4.990 4.350 -0.000 0.000 0.302 231 T C -1.910 172.704 174.700 -0.142 0.000 1.373 231 T CA 0.206 62.237 62.100 -0.115 0.000 1.000 231 T CB 1.742 70.554 68.868 -0.094 0.000 1.483 231 T HN 2.166 nan 8.240 nan 0.000 0.499 232 V N 1.879 121.671 119.914 -0.202 0.000 2.577 232 V HA 0.678 4.798 4.120 -0.000 0.000 0.303 232 V C -0.336 175.672 176.094 -0.142 0.000 1.042 232 V CA -0.270 61.918 62.300 -0.186 0.000 0.872 232 V CB 1.893 33.550 31.823 -0.276 0.000 0.998 232 V HN 1.043 nan 8.190 nan 0.000 0.423 233 T N 5.788 120.294 114.554 -0.079 0.000 2.751 233 T HA 0.365 4.715 4.350 -0.000 0.000 0.290 233 T C 0.317 175.001 174.700 -0.026 0.000 0.919 233 T CA 0.661 62.736 62.100 -0.043 0.000 1.136 233 T CB -0.080 68.775 68.868 -0.022 0.000 0.875 233 T HN 1.087 nan 8.240 nan 0.000 0.532 234 T N -0.100 114.446 114.554 -0.014 0.000 2.932 234 T HA 0.718 5.068 4.350 -0.000 0.000 0.289 234 T C -0.204 174.514 174.700 0.030 0.000 1.039 234 T CA -1.003 61.113 62.100 0.026 0.000 1.024 234 T CB 1.782 70.688 68.868 0.064 0.000 1.090 234 T HN 0.436 nan 8.240 nan 0.000 0.496 235 T N -0.050 114.536 114.554 0.054 0.000 3.077 235 T HA 0.500 4.850 4.350 -0.000 0.000 0.359 235 T C -3.072 171.661 174.700 0.055 0.000 1.108 235 T CA -1.417 60.711 62.100 0.046 0.000 1.170 235 T CB 0.490 69.397 68.868 0.065 0.000 1.045 235 T HN 0.463 nan 8.240 nan 0.000 0.505 236 P HA 0.217 nan 4.420 nan 0.000 0.263 236 P C 0.300 177.607 177.300 0.011 0.000 1.601 236 P CA -0.591 62.524 63.100 0.026 0.000 1.161 236 P CB 0.129 31.841 31.700 0.021 0.000 1.730 237 L N 3.239 124.468 121.223 0.010 0.000 2.543 237 L HA -0.126 4.214 4.340 -0.000 0.000 0.285 237 L C 0.666 177.530 176.870 -0.009 0.000 1.236 237 L CA 0.566 55.412 54.840 0.011 0.000 0.871 237 L CB -0.287 41.762 42.059 -0.015 0.000 1.121 237 L HN 0.580 nan 8.230 nan 0.000 0.501 238 N N 0.850 119.552 118.700 0.003 0.000 2.678 238 N HA -0.248 4.492 4.740 -0.000 0.000 0.250 238 N C 0.573 176.081 175.510 -0.004 0.000 1.136 238 N CA 0.924 53.972 53.050 -0.003 0.000 0.757 238 N CB -1.503 36.974 38.487 -0.016 0.000 1.135 238 N HN 0.581 nan 8.380 nan 0.000 0.565 239 C N -0.783 118.516 119.300 -0.002 0.000 2.696 239 C HA 0.230 4.690 4.460 -0.000 0.000 0.264 239 C C 2.745 177.744 174.990 0.014 0.000 1.288 239 C CA 0.091 59.110 59.018 0.002 0.000 1.717 239 C CB -1.205 26.535 27.740 -0.000 0.000 1.893 239 C HN 0.750 nan 8.230 nan 0.000 0.577 240 G N 2.961 111.770 108.800 0.015 0.000 2.679 240 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.217 240 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.217 240 G C -0.418 174.526 174.900 0.073 0.000 1.267 240 G CA 1.285 46.407 45.100 0.036 0.000 0.799 240 G HN 0.348 nan 8.290 nan 0.000 0.606 241 P HA -0.102 nan 4.420 nan 0.000 0.217 241 P C 1.929 179.258 177.300 0.048 0.000 1.151 241 P CA 1.361 64.492 63.100 0.052 0.000 0.849 241 P CB -0.074 31.646 31.700 0.033 0.000 0.787 242 R N -1.141 119.381 120.500 0.038 0.000 2.093 242 R HA 0.067 4.407 4.340 -0.000 0.000 0.224 242 R C 2.390 178.720 176.300 0.049 0.000 1.101 242 R CA 0.824 56.942 56.100 0.030 0.000 0.979 242 R CB -0.897 29.410 30.300 0.011 0.000 0.877 242 R HN 0.222 nan 8.270 nan 0.000 0.441 243 L N 0.442 121.708 121.223 0.072 0.000 2.017 243 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 243 L C 2.814 179.789 176.870 0.174 0.000 1.073 243 L CA 1.347 56.257 54.840 0.116 0.000 0.745 243 L CB -0.486 41.642 42.059 0.114 0.000 0.894 243 L HN 0.171 nan 8.230 nan 0.000 0.432 244 R N 0.103 120.728 120.500 0.208 0.000 2.096 244 R HA -0.191 4.149 4.340 -0.000 0.000 0.240 244 R C 2.190 178.499 176.300 0.014 0.000 1.139 244 R CA 2.036 58.223 56.100 0.144 0.000 0.952 244 R CB -0.296 30.087 30.300 0.137 0.000 0.854 244 R HN 0.173 nan 8.270 nan 0.000 0.436 245 V N 1.139 121.068 119.914 0.025 0.000 2.358 245 V HA -0.223 3.897 4.120 -0.000 0.000 0.246 245 V C 2.304 178.401 176.094 0.004 0.000 1.047 245 V CA 1.470 63.772 62.300 0.002 0.000 1.035 245 V CB -0.479 31.348 31.823 0.007 0.000 0.658 245 V HN 0.338 nan 8.190 nan 0.000 0.452 246 L N -0.179 121.058 121.223 0.022 0.000 2.043 246 L HA -0.150 4.190 4.340 -0.000 0.000 0.212 246 L C 1.850 178.731 176.870 0.019 0.000 1.075 246 L CA 2.074 56.927 54.840 0.023 0.000 0.752 246 L CB -0.358 41.722 42.059 0.035 0.000 0.891 246 L HN 0.261 nan 8.230 nan 0.000 0.432 247 L N -0.716 120.520 121.223 0.023 0.000 2.653 247 L HA 0.312 4.652 4.340 -0.000 0.000 0.231 247 L C 1.297 178.133 176.870 -0.057 0.000 1.153 247 L CA 0.341 55.184 54.840 0.006 0.000 0.933 247 L CB -0.671 41.421 42.059 0.055 0.000 1.175 247 L HN 0.464 nan 8.230 nan 0.000 0.473 248 G N 0.487 109.251 108.800 -0.059 0.000 2.198 248 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.260 248 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.260 248 G C 0.224 175.047 174.900 -0.128 0.000 1.025 248 G CA -0.096 44.960 45.100 -0.073 0.000 0.769 248 G HN 0.197 nan 8.290 nan 0.000 0.507 249 R N 0.055 120.431 120.500 -0.205 0.000 2.490 249 R HA 0.452 4.792 4.340 -0.000 0.000 0.278 249 R C -2.010 174.146 176.300 -0.241 0.000 1.069 249 R CA -2.452 53.452 56.100 -0.326 0.000 1.080 249 R CB -0.195 29.695 30.300 -0.684 0.000 1.030 249 R HN 0.130 nan 8.270 nan 0.000 0.491 250 P HA -0.057 nan 4.420 nan 0.000 0.267 250 P C 0.743 177.944 177.300 -0.165 0.000 1.201 250 P CA 0.193 63.199 63.100 -0.157 0.000 0.775 250 P CB 0.553 32.144 31.700 -0.182 0.000 0.854 251 S N 1.660 117.359 115.700 -0.001 0.000 2.400 251 S HA -0.212 4.258 4.470 -0.000 0.000 0.232 251 S C 1.480 176.113 174.600 0.054 0.000 1.025 251 S CA 1.346 59.572 58.200 0.044 0.000 0.993 251 S CB -0.855 62.408 63.200 0.106 0.000 0.808 251 S HN 0.625 nan 8.310 nan 0.000 0.478 252 H N -0.333 118.720 119.070 -0.029 0.000 2.533 252 H HA 0.412 4.968 4.556 -0.000 0.000 0.271 252 H C 0.001 175.283 175.328 -0.076 0.000 1.000 252 H CA -0.066 55.914 56.048 -0.113 0.000 1.149 252 H CB -0.442 29.016 29.762 -0.507 0.000 1.375 252 H HN 0.464 nan 8.280 nan 0.000 0.582 253 E N 1.434 121.421 120.200 -0.354 0.000 2.166 253 E HA 0.409 4.759 4.350 -0.000 0.000 0.275 253 E C -0.809 175.855 176.600 0.106 0.000 0.941 253 E CA -0.666 55.617 56.400 -0.195 0.000 0.784 253 E CB 1.832 31.302 29.700 -0.383 0.000 1.115 253 E HN 0.177 nan 8.360 nan 0.000 0.399 254 K N 2.352 122.888 120.400 0.227 0.000 2.426 254 K HA 0.274 4.593 4.320 -0.000 0.000 0.254 254 K C -1.098 175.587 176.600 0.140 0.000 0.936 254 K CA -0.891 55.520 56.287 0.206 0.000 0.801 254 K CB 1.460 34.014 32.500 0.092 0.000 1.139 254 K HN 0.268 nan 8.250 nan 0.000 0.424 255 L N 4.381 125.569 121.223 -0.059 0.000 2.499 255 L HA 0.045 4.385 4.340 -0.000 0.000 0.273 255 L C 0.290 176.995 176.870 -0.276 0.000 1.195 255 L CA 0.500 54.989 54.840 -0.585 0.000 0.882 255 L CB 0.483 42.221 42.059 -0.535 0.000 1.133 255 L HN 0.818 nan 8.230 nan 0.000 0.483 256 L N 5.351 126.403 121.223 -0.285 0.000 2.349 256 L HA 0.447 4.786 4.340 -0.000 0.000 0.200 256 L C -0.185 176.616 176.870 -0.115 0.000 1.064 256 L CA 0.616 55.377 54.840 -0.131 0.000 0.821 256 L CB 0.577 42.590 42.059 -0.076 0.000 1.027 256 L HN 0.412 nan 8.230 nan 0.000 0.476 257 V N 0.549 120.372 119.914 -0.152 0.000 2.924 257 V HA 0.316 4.436 4.120 -0.000 0.000 0.300 257 V C -1.291 174.746 176.094 -0.095 0.000 1.227 257 V CA -0.629 61.619 62.300 -0.087 0.000 0.954 257 V CB 2.328 34.126 31.823 -0.042 0.000 1.055 257 V HN 0.081 nan 8.190 nan 0.000 0.429 258 L N 5.751 126.944 121.223 -0.050 0.000 2.313 258 L HA 0.689 5.029 4.340 -0.000 0.000 0.283 258 L C -1.234 175.635 176.870 -0.001 0.000 1.013 258 L CA -0.386 54.443 54.840 -0.020 0.000 0.816 258 L CB 1.130 43.195 42.059 0.010 0.000 1.236 258 L HN 0.579 nan 8.230 nan 0.000 0.419 259 L N 7.417 128.644 121.223 0.006 0.000 2.294 259 L HA 0.522 4.861 4.340 -0.000 0.000 0.283 259 L C -2.277 174.591 176.870 -0.004 0.000 1.015 259 L CA -1.876 52.955 54.840 -0.016 0.000 0.831 259 L CB 1.478 43.531 42.059 -0.011 0.000 1.217 259 L HN 0.450 nan 8.230 nan 0.000 0.420 260 P HA 0.190 nan 4.420 nan 0.000 0.282 260 P C -0.738 176.534 177.300 -0.045 0.000 1.262 260 P CA -0.214 62.888 63.100 0.003 0.000 0.773 260 P CB 1.785 33.490 31.700 0.009 0.000 0.879 261 V N 3.449 123.350 119.914 -0.022 0.000 2.495 261 V HA 0.888 5.007 4.120 -0.000 0.000 0.298 261 V C 0.743 176.796 176.094 -0.068 0.000 1.031 261 V CA -0.077 62.189 62.300 -0.056 0.000 0.871 261 V CB 1.470 33.260 31.823 -0.055 0.000 0.988 261 V HN 0.953 nan 8.190 nan 0.000 0.432 262 G N 2.573 111.303 108.800 -0.117 0.000 2.435 262 G HA2 0.443 4.403 3.960 -0.000 0.000 0.296 262 G HA3 0.443 4.403 3.960 -0.000 0.000 0.296 262 G C -1.967 172.775 174.900 -0.264 0.000 1.240 262 G CA -0.645 44.347 45.100 -0.179 0.000 0.872 262 G HN 0.354 nan 8.290 nan 0.000 0.480 263 Y N 1.407 121.719 120.300 0.020 0.000 2.316 263 Y HA 0.496 5.046 4.550 -0.000 0.000 0.324 263 Y C -1.534 174.381 175.900 0.025 0.000 1.267 263 Y CA -1.848 56.262 58.100 0.016 0.000 1.311 263 Y CB 0.855 39.322 38.460 0.012 0.000 1.267 263 Y HN 0.225 nan 8.280 nan 0.000 0.516 264 P HA 0.036 nan 4.420 nan 0.000 0.271 264 P C -0.557 176.820 177.300 0.128 0.000 1.216 264 P CA -0.156 63.024 63.100 0.134 0.000 0.776 264 P CB 0.904 32.664 31.700 0.099 0.000 0.881 265 S N 2.006 117.782 115.700 0.127 0.000 2.563 265 S HA -0.018 4.452 4.470 -0.000 0.000 0.284 265 S C 1.845 176.469 174.600 0.041 0.000 1.331 265 S CA -0.348 57.908 58.200 0.093 0.000 1.047 265 S CB 0.205 63.478 63.200 0.122 0.000 0.859 265 S HN 0.462 nan 8.310 nan 0.000 0.514 266 R N 2.462 122.971 120.500 0.015 0.000 2.113 266 R HA -0.228 4.112 4.340 -0.000 0.000 0.244 266 R C 1.068 177.343 176.300 -0.040 0.000 1.142 266 R CA 2.433 58.525 56.100 -0.014 0.000 0.953 266 R CB -1.093 29.195 30.300 -0.020 0.000 0.860 266 R HN 0.737 nan 8.270 nan 0.000 0.438 267 D N 1.082 121.448 120.400 -0.057 0.000 2.378 267 D HA 0.087 4.726 4.640 -0.000 0.000 0.227 267 D C 0.181 176.331 176.300 -0.250 0.000 1.012 267 D CA 0.498 54.420 54.000 -0.131 0.000 0.905 267 D CB 0.121 40.844 40.800 -0.128 0.000 0.895 267 D HN 0.518 nan 8.370 nan 0.000 0.532 268 A N 0.995 123.708 122.820 -0.178 0.000 2.567 268 A HA 0.389 4.709 4.320 -0.000 0.000 0.240 268 A C 0.880 178.287 177.584 -0.296 0.000 1.053 268 A CA 0.265 52.155 52.037 -0.244 0.000 0.755 268 A CB -0.115 18.917 19.000 0.053 0.000 0.978 268 A HN 0.377 nan 8.150 nan 0.000 0.507 269 T N -0.801 113.455 114.554 -0.496 0.000 2.949 269 T HA 0.759 5.109 4.350 -0.000 0.000 0.287 269 T C -0.151 174.587 174.700 0.063 0.000 1.034 269 T CA -0.069 61.918 62.100 -0.188 0.000 1.018 269 T CB 1.259 69.999 68.868 -0.213 0.000 1.135 269 T HN 1.853 nan 8.240 nan 0.000 0.532 270 V N -2.009 117.936 119.914 0.053 0.000 2.971 270 V HA 0.761 4.881 4.120 -0.000 0.000 0.309 270 V C -2.843 173.286 176.094 0.058 0.000 1.130 270 V CA -2.385 59.967 62.300 0.086 0.000 0.964 270 V CB 1.083 32.937 31.823 0.052 0.000 1.029 270 V HN 0.961 nan 8.190 nan 0.000 0.427 271 P HA 0.156 nan 4.420 nan 0.000 0.265 271 P C -0.348 176.969 177.300 0.028 0.000 1.222 271 P CA 0.337 63.465 63.100 0.046 0.000 0.767 271 P CB 0.389 32.119 31.700 0.051 0.000 0.801 272 D N 3.342 123.754 120.400 0.020 0.000 2.738 272 D HA 0.035 4.675 4.640 -0.000 0.000 0.226 272 D C 0.190 176.499 176.300 0.014 0.000 1.070 272 D CA 0.238 54.245 54.000 0.012 0.000 1.153 272 D CB -0.787 40.018 40.800 0.008 0.000 1.141 272 D HN 0.293 nan 8.370 nan 0.000 0.459 273 L N 0.983 122.215 121.223 0.015 0.000 2.468 273 L HA 0.422 4.762 4.340 -0.000 0.000 0.254 273 L C 0.736 177.613 176.870 0.011 0.000 1.171 273 L CA -0.535 54.313 54.840 0.015 0.000 0.809 273 L CB 0.578 42.647 42.059 0.016 0.000 1.155 273 L HN -0.162 nan 8.230 nan 0.000 0.473 274 K N 1.399 121.806 120.400 0.012 0.000 2.535 274 K HA 0.429 4.749 4.320 -0.000 0.000 0.250 274 K C -1.058 175.552 176.600 0.017 0.000 0.948 274 K CA -0.553 55.742 56.287 0.014 0.000 0.796 274 K CB 2.099 34.608 32.500 0.014 0.000 1.216 274 K HN 0.444 nan 8.250 nan 0.000 0.432 275 R N 1.893 122.406 120.500 0.022 0.000 2.459 275 R HA 0.300 4.640 4.340 -0.000 0.000 0.281 275 R C 0.060 176.378 176.300 0.030 0.000 1.050 275 R CA -0.782 55.334 56.100 0.027 0.000 1.055 275 R CB 0.928 31.250 30.300 0.037 0.000 1.045 275 R HN 0.342 nan 8.270 nan 0.000 0.495 276 K N 1.069 121.484 120.400 0.025 0.000 2.494 276 K HA -0.013 4.307 4.320 -0.000 0.000 0.273 276 K C 0.188 176.804 176.600 0.026 0.000 0.970 276 K CA 0.107 56.406 56.287 0.021 0.000 0.963 276 K CB 0.349 32.858 32.500 0.015 0.000 0.913 276 K HN 0.625 nan 8.250 nan 0.000 0.502 277 A N 2.301 125.132 122.820 0.018 0.000 2.407 277 A HA 0.036 4.356 4.320 -0.000 0.000 0.248 277 A C 1.168 178.753 177.584 0.002 0.000 1.082 277 A CA -0.402 51.642 52.037 0.012 0.000 0.785 277 A CB 0.184 19.189 19.000 0.008 0.000 1.020 277 A HN 0.834 nan 8.150 nan 0.000 0.489 278 L N 1.464 122.679 121.223 -0.012 0.000 2.054 278 L HA -0.252 4.088 4.340 -0.000 0.000 0.220 278 L C 1.830 178.690 176.870 -0.016 0.000 1.081 278 L CA 2.982 57.805 54.840 -0.028 0.000 0.780 278 L CB -0.629 41.397 42.059 -0.056 0.000 0.893 278 L HN 0.842 nan 8.230 nan 0.000 0.438 279 D N -1.763 118.631 120.400 -0.011 0.000 2.336 279 D HA -0.151 4.489 4.640 -0.000 0.000 0.229 279 D C 1.493 177.792 176.300 -0.002 0.000 1.061 279 D CA 0.419 54.416 54.000 -0.005 0.000 0.875 279 D CB -0.191 40.607 40.800 -0.003 0.000 0.904 279 D HN 0.616 nan 8.370 nan 0.000 0.525 280 Q N 0.171 119.971 119.800 -0.000 0.000 2.356 280 Q HA 0.199 4.539 4.340 -0.000 0.000 0.205 280 Q C 2.101 178.101 176.000 0.000 0.000 0.901 280 Q CA 0.242 56.046 55.803 0.001 0.000 0.938 280 Q CB 0.468 29.208 28.738 0.004 0.000 1.081 280 Q HN 0.533 nan 8.270 nan 0.000 0.517 281 I N -4.441 116.129 120.570 -0.001 0.000 4.456 281 I HA 0.333 4.503 4.170 -0.000 0.000 0.329 281 I C 0.301 176.416 176.117 -0.004 0.000 1.313 281 I CA -0.251 61.048 61.300 -0.001 0.000 1.205 281 I CB 0.722 38.725 38.000 0.004 0.000 1.179 281 I HN -0.032 nan 8.210 nan 0.000 0.419 282 M N 2.932 122.528 119.600 -0.007 0.000 2.321 282 M HA 0.660 5.140 4.480 -0.000 0.000 0.315 282 M C -1.900 174.395 176.300 -0.009 0.000 1.052 282 M CA -0.611 54.683 55.300 -0.010 0.000 0.936 282 M CB 2.397 34.990 32.600 -0.013 0.000 1.639 282 M HN -0.052 nan 8.290 nan 0.000 0.433 283 V N 2.975 122.880 119.914 -0.014 0.000 2.876 283 V HA 0.664 4.784 4.120 -0.000 0.000 0.312 283 V C -0.531 175.544 176.094 -0.031 0.000 1.085 283 V CA -0.597 61.694 62.300 -0.015 0.000 0.945 283 V CB 2.484 34.297 31.823 -0.018 0.000 1.017 283 V HN 0.917 nan 8.190 nan 0.000 0.428 284 T N 2.575 117.108 114.554 -0.034 0.000 2.841 284 T HA 0.690 5.040 4.350 -0.000 0.000 0.283 284 T C -0.773 173.822 174.700 -0.176 0.000 1.000 284 T CA -0.517 61.525 62.100 -0.097 0.000 0.977 284 T CB 1.811 70.672 68.868 -0.012 0.000 0.979 284 T HN 0.384 nan 8.240 nan 0.000 0.446 285 V N 3.609 123.323 119.914 -0.335 0.000 2.444 285 V HA 0.502 4.622 4.120 -0.000 0.000 0.294 285 V C -0.744 175.076 176.094 -0.457 0.000 1.022 285 V CA -0.802 61.335 62.300 -0.273 0.000 0.850 285 V CB 1.324 33.065 31.823 -0.136 0.000 0.992 285 V HN 0.920 nan 8.190 nan 0.000 0.426 286 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 56.046 56.048 -0.003 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