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 2hu6_1_A DATA FIRST_RESID 106 DATA SEQUENCE GPVWRKHYIT YRINNYTPDM NREDVDYAIR KAFQVWSNVT PLKFSKINTG DATA SEQUENCE MADILVVFAR GAHGDDHAFD GKGGILAHAF GPGSGIGGDA HFDEDEFWTT DATA SEQUENCE HSGGTNLFLT AVHEIGHSLG LGHSSDPKAV MFPTYKYVDI NTFRLSADDI DATA SEQUENCE RGIQSLYG 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 106 G HA2 0.000 nan 3.960 nan 0.000 0.244 106 G HA3 0.000 3.972 3.960 0.020 0.000 0.244 106 G C 0.000 174.821 174.900 -0.132 0.000 0.946 106 G CA 0.000 45.038 45.100 -0.103 0.000 0.502 107 P HA 0.501 nan 4.420 nan 0.000 0.271 107 P C -0.224 176.931 177.300 -0.242 0.000 1.216 107 P CA -0.068 62.913 63.100 -0.197 0.000 0.776 107 P CB 1.311 32.875 31.700 -0.226 0.000 0.881 108 V N -1.443 118.323 119.914 -0.247 0.000 3.102 108 V HA 0.552 4.684 4.120 0.020 0.000 0.312 108 V C -0.747 175.249 176.094 -0.164 0.000 1.135 108 V CA -1.490 60.673 62.300 -0.228 0.000 1.022 108 V CB 1.386 33.004 31.823 -0.343 0.000 1.056 108 V HN 0.504 nan 8.190 nan 0.000 0.436 109 W N 1.087 122.518 121.300 0.219 0.000 2.210 109 W HA 0.541 5.213 4.660 0.019 0.000 0.330 109 W C 1.183 177.778 176.519 0.127 0.000 1.334 109 W CA -0.387 57.062 57.345 0.173 0.000 1.227 109 W CB 0.516 30.091 29.460 0.191 0.000 1.178 109 W HN 0.503 nan 8.180 nan 0.000 0.560 110 R N 2.775 123.438 120.500 0.272 0.000 2.702 110 R HA 0.120 4.472 4.340 0.020 0.000 0.314 110 R C -0.200 176.110 176.300 0.016 0.000 1.152 110 R CA -0.158 56.002 56.100 0.101 0.000 1.097 110 R CB -0.190 30.142 30.300 0.053 0.000 1.343 110 R HN 0.439 nan 8.270 nan 0.000 0.575 111 K N -1.683 118.723 120.400 0.010 0.000 2.579 111 K HA 0.292 4.624 4.320 0.020 0.000 0.284 111 K C -0.402 176.072 176.600 -0.209 0.000 0.990 111 K CA -0.977 55.226 56.287 -0.141 0.000 0.880 111 K CB 1.163 33.667 32.500 0.008 0.000 1.488 111 K HN -0.152 nan 8.250 nan 0.000 0.425 112 H N -0.089 118.956 119.070 -0.043 0.000 2.553 112 H HA 0.118 4.686 4.556 0.019 0.000 0.276 112 H C -0.257 174.829 175.328 -0.403 0.000 0.979 112 H CA 0.482 56.386 56.048 -0.240 0.000 1.268 112 H CB 0.147 29.709 29.762 -0.334 0.000 1.450 112 H HN 0.426 nan 8.280 nan 0.000 0.527 113 Y N 1.731 121.993 120.300 -0.063 0.000 2.425 113 Y HA 0.233 4.794 4.550 0.019 0.000 0.347 113 Y C 0.236 176.010 175.900 -0.211 0.000 0.976 113 Y CA -0.419 57.598 58.100 -0.140 0.000 1.190 113 Y CB 0.809 39.220 38.460 -0.083 0.000 1.136 113 Y HN -0.089 nan 8.280 nan 0.000 0.517 114 I N 3.529 123.987 120.570 -0.187 0.000 2.433 114 I HA 0.300 4.482 4.170 0.020 0.000 0.292 114 I C 0.187 176.245 176.117 -0.097 0.000 1.001 114 I CA -0.779 60.370 61.300 -0.252 0.000 1.119 114 I CB 1.745 39.522 38.000 -0.372 0.000 1.289 114 I HN 0.507 nan 8.210 nan 0.000 0.438 115 T N 3.542 118.028 114.554 -0.115 0.000 2.895 115 T HA 0.747 5.109 4.350 0.020 0.000 0.283 115 T C -0.682 174.010 174.700 -0.015 0.000 1.014 115 T CA -0.566 61.486 62.100 -0.080 0.000 1.037 115 T CB 1.752 70.562 68.868 -0.096 0.000 1.006 115 T HN 0.495 nan 8.240 nan 0.000 0.468 116 Y N -0.312 119.893 120.300 -0.160 0.000 2.576 116 Y HA 0.831 5.394 4.550 0.022 0.000 0.346 116 Y C -0.554 175.327 175.900 -0.032 0.000 1.018 116 Y CA -1.583 56.458 58.100 -0.098 0.000 1.050 116 Y CB 1.802 40.155 38.460 -0.178 0.000 1.280 116 Y HN 0.941 nan 8.280 nan 0.000 0.474 117 R N 3.042 123.624 120.500 0.138 0.000 2.621 117 R HA 0.595 4.947 4.340 0.020 0.000 0.284 117 R C -1.939 174.448 176.300 0.144 0.000 0.998 117 R CA -0.782 55.351 56.100 0.056 0.000 0.895 117 R CB 1.580 31.901 30.300 0.035 0.000 1.195 117 R HN 0.967 nan 8.270 nan 0.000 0.450 118 I N 4.609 125.235 120.570 0.093 0.000 2.291 118 I HA 0.035 4.217 4.170 0.020 0.000 0.292 118 I C 1.122 177.227 176.117 -0.021 0.000 1.064 118 I CA -0.233 61.064 61.300 -0.005 0.000 1.269 118 I CB 1.139 39.027 38.000 -0.186 0.000 1.418 118 I HN 0.764 nan 8.210 nan 0.000 0.485 119 N N 5.700 124.415 118.700 0.026 0.000 2.120 119 N HA -0.153 4.598 4.740 0.020 0.000 0.188 119 N C 0.192 175.744 175.510 0.070 0.000 1.024 119 N CA 1.335 54.421 53.050 0.061 0.000 0.852 119 N CB 0.280 38.815 38.487 0.080 0.000 1.003 119 N HN 0.791 nan 8.380 nan 0.000 0.424 120 N N -2.364 116.361 118.700 0.042 0.000 2.823 120 N HA 0.068 4.820 4.740 0.020 0.000 0.251 120 N C -1.909 173.609 175.510 0.014 0.000 1.392 120 N CA -0.585 52.530 53.050 0.108 0.000 0.864 120 N CB 0.501 39.076 38.487 0.147 0.000 1.481 120 N HN -0.018 nan 8.380 nan 0.000 0.508 121 Y N -0.232 120.090 120.300 0.038 0.000 2.364 121 Y HA 0.343 4.907 4.550 0.023 0.000 0.340 121 Y C 0.991 176.659 175.900 -0.385 0.000 0.975 121 Y CA -0.628 57.375 58.100 -0.161 0.000 1.089 121 Y CB 2.038 40.435 38.460 -0.106 0.000 1.192 121 Y HN 0.579 nan 8.280 nan 0.000 0.454 122 T N 5.286 119.325 114.554 -0.858 0.000 2.928 122 T HA 0.056 4.418 4.350 0.020 0.000 0.305 122 T C -1.443 173.114 174.700 -0.238 0.000 1.035 122 T CA -1.229 60.472 62.100 -0.665 0.000 1.145 122 T CB 0.566 68.844 68.868 -0.983 0.000 0.963 122 T HN 0.509 nan 8.240 nan 0.000 0.545 123 P HA 0.106 nan 4.420 nan 0.000 0.245 123 P C 0.373 177.685 177.300 0.019 0.000 1.212 123 P CA 0.292 63.384 63.100 -0.014 0.000 0.774 123 P CB 0.259 31.977 31.700 0.028 0.000 0.999 124 D N -0.521 119.869 120.400 -0.015 0.000 2.312 124 D HA 0.044 4.696 4.640 0.020 0.000 0.211 124 D C 1.077 177.307 176.300 -0.118 0.000 0.964 124 D CA 1.105 55.086 54.000 -0.032 0.000 0.877 124 D CB 0.016 40.646 40.800 -0.284 0.000 0.924 124 D HN 0.295 nan 8.370 nan 0.000 0.515 125 M N -0.160 119.381 119.600 -0.098 0.000 2.631 125 M HA 0.245 4.736 4.480 0.020 0.000 0.288 125 M C -0.683 175.598 176.300 -0.031 0.000 1.260 125 M CA -0.935 54.322 55.300 -0.072 0.000 0.842 125 M CB 2.211 34.754 32.600 -0.094 0.000 1.743 125 M HN -0.355 nan 8.290 nan 0.000 0.461 126 N N 1.539 120.235 118.700 -0.008 0.000 2.492 126 N HA 0.103 4.855 4.740 0.020 0.000 0.260 126 N C 0.585 176.084 175.510 -0.019 0.000 1.215 126 N CA -0.008 53.034 53.050 -0.014 0.000 0.923 126 N CB 0.849 39.336 38.487 0.000 0.000 1.092 126 N HN 0.513 nan 8.380 nan 0.000 0.448 127 R N 2.069 122.522 120.500 -0.079 0.000 2.096 127 R HA -0.208 4.144 4.340 0.020 0.000 0.240 127 R C 1.710 177.998 176.300 -0.020 0.000 1.139 127 R CA 1.545 57.549 56.100 -0.160 0.000 0.952 127 R CB -0.529 29.551 30.300 -0.366 0.000 0.854 127 R HN 0.782 nan 8.270 nan 0.000 0.436 128 E N 0.599 120.791 120.200 -0.013 0.000 2.204 128 E HA -0.177 4.185 4.350 0.020 0.000 0.195 128 E C 0.781 177.445 176.600 0.108 0.000 0.990 128 E CA 1.318 57.744 56.400 0.043 0.000 0.821 128 E CB -0.147 29.554 29.700 0.003 0.000 0.750 128 E HN 0.218 nan 8.360 nan 0.000 0.477 129 D N 1.029 121.483 120.400 0.090 0.000 2.183 129 D HA -0.063 4.589 4.640 0.020 0.000 0.203 129 D C 2.193 178.580 176.300 0.144 0.000 0.969 129 D CA 0.776 54.852 54.000 0.126 0.000 0.842 129 D CB 0.027 40.875 40.800 0.080 0.000 0.957 129 D HN 0.109 nan 8.370 nan 0.000 0.484 130 V N 1.578 121.574 119.914 0.136 0.000 2.295 130 V HA -0.216 3.916 4.120 0.020 0.000 0.246 130 V C 1.915 178.124 176.094 0.191 0.000 1.049 130 V CA 1.686 64.071 62.300 0.142 0.000 1.024 130 V CB -0.403 31.549 31.823 0.214 0.000 0.648 130 V HN 0.055 nan 8.190 nan 0.000 0.447 131 D N -1.044 119.528 120.400 0.286 0.000 2.104 131 D HA -0.229 4.423 4.640 0.020 0.000 0.194 131 D C 1.941 178.404 176.300 0.272 0.000 0.994 131 D CA 1.826 56.004 54.000 0.296 0.000 0.830 131 D CB -0.323 40.647 40.800 0.283 0.000 0.959 131 D HN 0.605 nan 8.370 nan 0.000 0.452 132 Y N 1.048 121.417 120.300 0.114 0.000 2.200 132 Y HA -0.134 4.429 4.550 0.021 0.000 0.290 132 Y C 2.334 178.282 175.900 0.080 0.000 1.137 132 Y CA 1.502 59.654 58.100 0.087 0.000 1.163 132 Y CB -0.018 38.471 38.460 0.048 0.000 0.988 132 Y HN -0.048 nan 8.280 nan 0.000 0.518 133 A N 0.494 123.346 122.820 0.054 0.000 1.908 133 A HA -0.197 4.135 4.320 0.020 0.000 0.218 133 A C 2.057 179.646 177.584 0.007 0.000 1.181 133 A CA 1.907 53.952 52.037 0.014 0.000 0.627 133 A CB -0.859 18.178 19.000 0.063 0.000 0.818 133 A HN 0.504 nan 8.150 nan 0.000 0.445 134 I N -0.536 120.023 120.570 -0.018 0.000 2.252 134 I HA -0.166 4.015 4.170 0.020 0.000 0.245 134 I C 2.533 178.648 176.117 -0.003 0.000 1.102 134 I CA 1.642 62.892 61.300 -0.082 0.000 1.385 134 I CB -1.258 36.719 38.000 -0.038 0.000 1.064 134 I HN 0.456 nan 8.210 nan 0.000 0.414 135 R N 1.224 121.790 120.500 0.109 0.000 2.083 135 R HA -0.190 4.161 4.340 0.020 0.000 0.237 135 R C 2.268 178.603 176.300 0.058 0.000 1.137 135 R CA 1.464 57.667 56.100 0.171 0.000 0.951 135 R CB 0.037 30.453 30.300 0.193 0.000 0.851 135 R HN 0.144 nan 8.270 nan 0.000 0.434 136 K N 0.170 120.498 120.400 -0.120 0.000 2.097 136 K HA -0.079 4.253 4.320 0.020 0.000 0.206 136 K C 1.969 178.658 176.600 0.149 0.000 1.049 136 K CA 1.347 57.572 56.287 -0.103 0.000 0.933 136 K CB -0.358 31.887 32.500 -0.424 0.000 0.717 136 K HN 0.304 nan 8.250 nan 0.000 0.442 137 A N 0.418 123.295 122.820 0.096 0.000 1.898 137 A HA -0.095 4.237 4.320 0.020 0.000 0.216 137 A C 2.135 179.571 177.584 -0.247 0.000 1.181 137 A CA 1.064 52.989 52.037 -0.187 0.000 0.620 137 A CB -0.717 18.041 19.000 -0.404 0.000 0.819 137 A HN 0.203 nan 8.150 nan 0.000 0.442 138 F N 0.076 119.904 119.950 -0.204 0.000 2.134 138 F HA -0.226 4.314 4.527 0.023 0.000 0.299 138 F C 2.785 178.578 175.800 -0.012 0.000 1.097 138 F CA 1.846 59.648 58.000 -0.331 0.000 1.264 138 F CB -0.292 38.359 39.000 -0.582 0.000 1.001 138 F HN 0.272 nan 8.300 nan 0.000 0.479 139 Q N -0.223 119.710 119.800 0.221 0.000 2.135 139 Q HA -0.180 4.171 4.340 0.020 0.000 0.204 139 Q C 2.354 178.433 176.000 0.131 0.000 0.981 139 Q CA 1.574 57.499 55.803 0.204 0.000 0.856 139 Q CB -0.428 28.390 28.738 0.134 0.000 0.902 139 Q HN 0.275 nan 8.270 nan 0.000 0.425 140 V N -0.409 119.517 119.914 0.020 0.000 2.324 140 V HA -0.281 3.851 4.120 0.020 0.000 0.250 140 V C 1.519 177.492 176.094 -0.201 0.000 1.060 140 V CA 2.069 64.279 62.300 -0.149 0.000 1.042 140 V CB -0.543 31.070 31.823 -0.351 0.000 0.650 140 V HN 0.501 nan 8.190 nan 0.000 0.450 141 W N 0.085 121.454 121.300 0.115 0.000 2.494 141 W HA -0.054 4.618 4.660 0.020 0.000 0.286 141 W C 2.817 179.470 176.519 0.223 0.000 1.218 141 W CA 0.878 58.313 57.345 0.151 0.000 1.313 141 W CB -0.515 29.019 29.460 0.123 0.000 1.105 141 W HN 0.292 nan 8.180 nan 0.000 0.561 142 S N 0.202 116.218 115.700 0.528 0.000 2.447 142 S HA -0.163 4.319 4.470 0.020 0.000 0.233 142 S C 1.501 176.207 174.600 0.177 0.000 1.006 142 S CA 1.136 59.535 58.200 0.332 0.000 0.957 142 S CB -0.618 62.785 63.200 0.338 0.000 0.773 142 S HN 0.196 nan 8.310 nan 0.000 0.507 143 N N 1.837 120.631 118.700 0.157 0.000 2.289 143 N HA -0.045 4.706 4.740 0.020 0.000 0.184 143 N C 1.424 176.982 175.510 0.080 0.000 1.016 143 N CA 1.544 54.647 53.050 0.088 0.000 0.872 143 N CB -0.182 38.336 38.487 0.052 0.000 0.973 143 N HN 0.691 nan 8.380 nan 0.000 0.433 144 V N -3.728 116.259 119.914 0.122 0.000 3.252 144 V HA 0.386 4.518 4.120 0.020 0.000 0.320 144 V C 0.317 176.503 176.094 0.154 0.000 1.459 144 V CA -0.038 62.336 62.300 0.124 0.000 1.095 144 V CB -0.031 31.869 31.823 0.128 0.000 0.997 144 V HN 0.162 nan 8.190 nan 0.000 0.469 145 T N -3.441 111.195 114.554 0.138 0.000 2.812 145 T HA 0.657 5.019 4.350 0.020 0.000 0.294 145 T C -2.779 171.931 174.700 0.017 0.000 1.159 145 T CA -1.180 60.986 62.100 0.110 0.000 1.008 145 T CB 1.627 70.554 68.868 0.097 0.000 1.289 145 T HN 0.002 nan 8.240 nan 0.000 0.514 146 P HA 0.321 nan 4.420 nan 0.000 0.253 146 P C -0.022 177.135 177.300 -0.237 0.000 1.260 146 P CA -0.160 62.839 63.100 -0.168 0.000 0.800 146 P CB -0.163 31.366 31.700 -0.285 0.000 1.162 147 L N 0.202 121.297 121.223 -0.213 0.000 2.439 147 L HA 0.192 4.544 4.340 0.020 0.000 0.269 147 L C 0.891 177.442 176.870 -0.532 0.000 1.179 147 L CA 0.119 54.703 54.840 -0.426 0.000 0.828 147 L CB 0.336 42.032 42.059 -0.606 0.000 1.106 147 L HN -0.203 nan 8.230 nan 0.000 0.467 148 K N 2.980 122.982 120.400 -0.664 0.000 2.397 148 K HA 0.521 4.853 4.320 0.020 0.000 0.253 148 K C -1.231 175.030 176.600 -0.565 0.000 0.932 148 K CA -0.442 55.560 56.287 -0.476 0.000 0.795 148 K CB 2.004 34.312 32.500 -0.321 0.000 1.159 148 K HN 0.172 nan 8.250 nan 0.000 0.424 149 F N 0.328 120.267 119.950 -0.019 0.000 2.469 149 F HA 0.414 4.954 4.527 0.021 0.000 0.332 149 F C 0.396 176.184 175.800 -0.020 0.000 1.103 149 F CA -0.551 57.399 58.000 -0.083 0.000 0.979 149 F CB 2.075 40.933 39.000 -0.237 0.000 1.137 149 F HN 0.189 nan 8.300 nan 0.000 0.463 150 S N 2.037 117.789 115.700 0.087 0.000 2.557 150 S HA 0.358 4.840 4.470 0.020 0.000 0.291 150 S C -0.826 173.518 174.600 -0.428 0.000 1.116 150 S CA -1.066 57.091 58.200 -0.072 0.000 0.992 150 S CB 1.846 65.016 63.200 -0.050 0.000 1.028 150 S HN 0.546 nan 8.310 nan 0.000 0.484 151 K N 3.586 123.603 120.400 -0.639 0.000 2.276 151 K HA 0.456 4.788 4.320 0.020 0.000 0.283 151 K C -0.345 176.008 176.600 -0.411 0.000 1.044 151 K CA -0.386 55.335 56.287 -0.943 0.000 0.944 151 K CB 0.205 32.292 32.500 -0.688 0.000 1.012 151 K HN 0.722 nan 8.250 nan 0.000 0.472 152 I N 1.066 121.435 120.570 -0.334 0.000 2.693 152 I HA 0.327 4.509 4.170 0.020 0.000 0.303 152 I C -0.263 175.795 176.117 -0.098 0.000 1.025 152 I CA -0.818 60.385 61.300 -0.162 0.000 1.086 152 I CB 2.180 40.108 38.000 -0.119 0.000 1.268 152 I HN 0.659 nan 8.210 nan 0.000 0.440 153 N N 1.111 119.782 118.700 -0.049 0.000 2.415 153 N HA 0.063 4.815 4.740 0.020 0.000 0.174 153 N C -0.157 175.358 175.510 0.008 0.000 1.048 153 N CA 0.640 53.685 53.050 -0.007 0.000 0.895 153 N CB 0.456 38.944 38.487 0.002 0.000 1.036 153 N HN 0.890 nan 8.380 nan 0.000 0.449 154 T N -2.622 111.930 114.554 -0.004 0.000 2.864 154 T HA 0.722 5.084 4.350 0.020 0.000 0.299 154 T C 0.241 174.941 174.700 0.000 0.000 1.166 154 T CA -0.322 61.782 62.100 0.006 0.000 1.007 154 T CB 2.192 71.063 68.868 0.006 0.000 1.219 154 T HN 0.233 nan 8.240 nan 0.000 0.506 155 G N 0.874 109.680 108.800 0.009 0.000 2.660 155 G HA2 -0.057 3.915 3.960 0.020 0.000 0.215 155 G HA3 -0.057 3.915 3.960 0.020 0.000 0.215 155 G C -0.347 174.561 174.900 0.014 0.000 1.345 155 G CA -0.289 44.816 45.100 0.008 0.000 0.877 155 G HN 1.199 nan 8.290 nan 0.000 0.549 156 M N 1.316 120.924 119.600 0.014 0.000 2.108 156 M HA 0.598 5.090 4.480 0.020 0.000 0.347 156 M C 0.650 176.960 176.300 0.017 0.000 1.326 156 M CA 0.115 55.429 55.300 0.025 0.000 1.126 156 M CB 0.104 32.721 32.600 0.028 0.000 1.606 156 M HN 1.468 nan 8.290 nan 0.000 0.462 157 A N 4.005 126.843 122.820 0.029 0.000 2.282 157 A HA 0.354 4.685 4.320 0.020 0.000 0.319 157 A C 0.426 178.032 177.584 0.037 0.000 1.121 157 A CA -0.732 51.316 52.037 0.017 0.000 0.836 157 A CB 0.575 19.593 19.000 0.031 0.000 1.146 157 A HN 0.895 nan 8.150 nan 0.000 0.494 158 D N 0.106 120.492 120.400 -0.022 0.000 2.097 158 D HA -0.037 4.614 4.640 0.020 0.000 0.197 158 D C 0.191 176.553 176.300 0.104 0.000 0.984 158 D CA 1.711 55.676 54.000 -0.058 0.000 0.826 158 D CB 0.019 40.519 40.800 -0.499 0.000 0.973 158 D HN 0.492 nan 8.370 nan 0.000 0.460 159 I N 1.590 122.231 120.570 0.118 0.000 2.390 159 I HA 0.142 4.323 4.170 0.020 0.000 0.283 159 I C -0.725 175.541 176.117 0.248 0.000 1.016 159 I CA -0.800 60.645 61.300 0.242 0.000 1.151 159 I CB 2.000 40.188 38.000 0.312 0.000 1.293 159 I HN -0.172 nan 8.210 nan 0.000 0.458 160 L N 8.418 129.779 121.223 0.230 0.000 2.265 160 L HA 0.424 4.775 4.340 0.020 0.000 0.288 160 L C -0.377 176.640 176.870 0.244 0.000 1.058 160 L CA -0.139 54.831 54.840 0.217 0.000 0.809 160 L CB 1.335 43.509 42.059 0.192 0.000 1.179 160 L HN 0.266 nan 8.230 nan 0.000 0.429 161 V N 6.361 126.402 119.914 0.211 0.000 2.383 161 V HA 0.472 4.604 4.120 0.020 0.000 0.275 161 V C -0.206 175.938 176.094 0.083 0.000 1.036 161 V CA -0.459 61.939 62.300 0.164 0.000 0.889 161 V CB 1.443 33.330 31.823 0.106 0.000 0.985 161 V HN 0.537 nan 8.190 nan 0.000 0.459 162 V N 5.592 125.557 119.914 0.085 0.000 2.656 162 V HA 0.543 4.675 4.120 0.020 0.000 0.307 162 V C -0.801 175.208 176.094 -0.142 0.000 1.051 162 V CA -0.677 61.632 62.300 0.015 0.000 0.893 162 V CB 2.014 33.821 31.823 -0.028 0.000 0.999 162 V HN 0.647 nan 8.190 nan 0.000 0.426 163 F N 2.871 122.832 119.950 0.019 0.000 2.427 163 F HA 0.842 5.385 4.527 0.027 0.000 0.346 163 F C 0.472 176.283 175.800 0.020 0.000 1.120 163 F CA -0.177 57.834 58.000 0.017 0.000 1.033 163 F CB 1.852 40.829 39.000 -0.040 0.000 1.126 163 F HN 0.658 nan 8.300 nan 0.000 0.462 164 A N 3.958 126.879 122.820 0.168 0.000 2.609 164 A HA 0.897 5.229 4.320 0.020 0.000 0.291 164 A C -1.196 176.500 177.584 0.186 0.000 1.096 164 A CA -1.112 50.990 52.037 0.107 0.000 0.684 164 A CB 1.898 20.848 19.000 -0.084 0.000 1.282 164 A HN 0.817 nan 8.150 nan 0.000 0.412 165 R N 0.447 121.077 120.500 0.216 0.000 2.854 165 R HA 0.823 5.174 4.340 0.020 0.000 0.271 165 R C 0.658 177.159 176.300 0.336 0.000 0.996 165 R CA -0.149 56.116 56.100 0.276 0.000 0.961 165 R CB 0.979 31.387 30.300 0.179 0.000 1.182 165 R HN 2.411 nan 8.270 nan 0.000 0.479 166 G N 0.968 109.987 108.800 0.364 0.000 2.614 166 G HA2 -0.291 3.680 3.960 0.020 0.000 0.303 166 G HA3 -0.291 3.680 3.960 0.020 0.000 0.303 166 G C -0.087 175.012 174.900 0.331 0.000 1.270 166 G CA 0.139 45.416 45.100 0.295 0.000 0.988 166 G HN 1.082 nan 8.290 nan 0.000 0.551 167 A N 1.171 124.109 122.820 0.197 0.000 2.454 167 A HA 0.577 4.908 4.320 0.020 0.000 0.260 167 A C 0.787 178.463 177.584 0.153 0.000 1.106 167 A CA 1.003 53.103 52.037 0.105 0.000 0.780 167 A CB -0.152 18.876 19.000 0.045 0.000 1.044 167 A HN 1.813 nan 8.150 nan 0.000 0.498 168 H N 1.752 120.843 119.070 0.034 0.000 2.904 168 H HA 0.374 4.935 4.556 0.009 0.000 0.242 168 H C 0.678 176.022 175.328 0.026 0.000 1.193 168 H CA 0.266 56.331 56.048 0.030 0.000 0.946 168 H CB -0.320 29.454 29.762 0.021 0.000 2.135 168 H HN 1.514 nan 8.280 nan 0.000 0.652 169 G N 2.562 111.287 108.800 -0.126 0.000 2.159 169 G HA2 -0.285 3.686 3.960 0.020 0.000 0.227 169 G HA3 -0.285 3.686 3.960 0.020 0.000 0.227 169 G C 0.246 175.111 174.900 -0.058 0.000 0.986 169 G CA 0.406 45.472 45.100 -0.056 0.000 0.651 169 G HN 0.588 nan 8.290 nan 0.000 0.523 170 D N -0.614 119.716 120.400 -0.115 0.000 2.527 170 D HA 0.359 5.011 4.640 0.020 0.000 0.224 170 D C 0.745 177.083 176.300 0.064 0.000 1.217 170 D CA 0.568 54.586 54.000 0.030 0.000 0.819 170 D CB 0.108 41.046 40.800 0.230 0.000 1.061 170 D HN 0.185 nan 8.370 nan 0.000 0.515 171 D N -0.018 120.331 120.400 -0.086 0.000 2.911 171 D HA -0.204 4.448 4.640 0.020 0.000 0.199 171 D C -0.746 175.379 176.300 -0.291 0.000 1.041 171 D CA 0.897 54.796 54.000 -0.168 0.000 1.013 171 D CB -1.601 39.091 40.800 -0.181 0.000 1.093 171 D HN 0.571 nan 8.370 nan 0.000 0.431 172 H N -0.349 118.623 119.070 -0.163 0.000 2.410 172 H HA 0.639 5.180 4.556 -0.025 0.000 0.232 172 H C 0.526 175.783 175.328 -0.118 0.000 1.535 172 H CA 0.007 55.965 56.048 -0.150 0.000 1.310 172 H CB 0.135 29.704 29.762 -0.320 0.000 1.518 172 H HN 0.256 nan 8.280 nan 0.000 0.545 173 A N 2.366 125.170 122.820 -0.027 0.000 2.483 173 A HA 0.247 4.578 4.320 0.020 0.000 0.238 173 A C 0.011 177.670 177.584 0.126 0.000 1.070 173 A CA -0.009 52.040 52.037 0.019 0.000 0.770 173 A CB 0.061 19.088 19.000 0.044 0.000 1.008 173 A HN 0.486 nan 8.150 nan 0.000 0.497 174 F N 0.077 120.209 119.950 0.304 0.000 2.375 174 F HA 0.296 4.822 4.527 -0.002 0.000 0.313 174 F C 1.109 176.982 175.800 0.122 0.000 1.176 174 F CA -0.132 57.978 58.000 0.185 0.000 1.142 174 F CB 1.113 40.187 39.000 0.123 0.000 1.275 174 F HN 0.708 nan 8.300 nan 0.000 0.544 175 D N -0.500 120.091 120.400 0.319 0.000 2.599 175 D HA 0.343 4.995 4.640 0.020 0.000 0.249 175 D C 0.470 176.833 176.300 0.106 0.000 1.313 175 D CA 0.134 54.237 54.000 0.172 0.000 0.815 175 D CB 0.170 41.055 40.800 0.142 0.000 1.077 175 D HN 0.778 nan 8.370 nan 0.000 0.492 176 G N 1.006 109.868 108.800 0.103 0.000 2.741 176 G HA2 -0.267 3.704 3.960 0.020 0.000 0.222 176 G HA3 -0.267 3.704 3.960 0.020 0.000 0.222 176 G C -0.475 174.422 174.900 -0.005 0.000 1.364 176 G CA -0.488 44.640 45.100 0.047 0.000 0.866 176 G HN 0.491 nan 8.290 nan 0.000 0.555 177 K N 0.781 121.165 120.400 -0.027 0.000 2.448 177 K HA 0.483 4.815 4.320 0.020 0.000 0.278 177 K C 1.143 177.702 176.600 -0.068 0.000 1.009 177 K CA 1.358 57.603 56.287 -0.070 0.000 0.995 177 K CB -0.139 32.322 32.500 -0.065 0.000 0.917 177 K HN 2.523 nan 8.250 nan 0.000 0.481 178 G N 2.254 110.988 108.800 -0.110 0.000 2.698 178 G HA2 0.070 4.042 3.960 0.020 0.000 0.225 178 G HA3 0.070 4.042 3.960 0.020 0.000 0.225 178 G C 0.474 175.337 174.900 -0.062 0.000 1.345 178 G CA -0.438 44.608 45.100 -0.089 0.000 0.871 178 G HN 1.354 nan 8.290 nan 0.000 0.540 179 G N -0.711 108.069 108.800 -0.034 0.000 2.591 179 G HA2 -0.142 3.829 3.960 0.020 0.000 0.298 179 G HA3 -0.142 3.829 3.960 0.020 0.000 0.298 179 G C 0.723 175.621 174.900 -0.003 0.000 1.195 179 G CA 0.792 45.890 45.100 -0.002 0.000 0.989 179 G HN 1.817 nan 8.290 nan 0.000 0.551 180 I N 2.420 123.017 120.570 0.045 0.000 2.587 180 I HA 0.131 4.313 4.170 0.020 0.000 0.284 180 I C 1.697 177.792 176.117 -0.037 0.000 1.134 180 I CA 0.020 61.367 61.300 0.078 0.000 1.410 180 I CB 0.599 38.747 38.000 0.247 0.000 1.392 180 I HN 0.401 nan 8.210 nan 0.000 0.545 181 L N 6.403 127.589 121.223 -0.061 0.000 2.298 181 L HA 0.391 4.743 4.340 0.020 0.000 0.209 181 L C 0.849 177.670 176.870 -0.083 0.000 1.084 181 L CA 0.240 55.021 54.840 -0.099 0.000 0.816 181 L CB -0.148 41.867 42.059 -0.072 0.000 0.967 181 L HN 0.785 nan 8.230 nan 0.000 0.460 182 A N -0.939 121.825 122.820 -0.093 0.000 2.567 182 A HA 0.596 4.927 4.320 0.020 0.000 0.291 182 A C -1.491 176.067 177.584 -0.043 0.000 1.048 182 A CA -0.604 51.298 52.037 -0.225 0.000 0.661 182 A CB 0.957 19.677 19.000 -0.467 0.000 1.288 182 A HN 0.329 nan 8.150 nan 0.000 0.424 183 H N -1.122 117.913 119.070 -0.058 0.000 3.017 183 H HA 0.886 5.443 4.556 0.002 0.000 0.346 183 H C -0.743 174.305 175.328 -0.467 0.000 1.286 183 H CA -0.699 55.212 56.048 -0.229 0.000 1.120 183 H CB 1.687 31.287 29.762 -0.270 0.000 1.860 183 H HN 1.751 nan 8.280 nan 0.000 0.542 184 A N 1.347 123.933 122.820 -0.391 0.000 2.594 184 A HA 0.590 4.921 4.320 0.020 0.000 0.295 184 A C -2.011 175.181 177.584 -0.653 0.000 1.071 184 A CA -0.782 50.982 52.037 -0.455 0.000 0.685 184 A CB 1.559 20.453 19.000 -0.176 0.000 1.285 184 A HN 0.426 nan 8.150 nan 0.000 0.405 185 F N 0.954 120.761 119.950 -0.239 0.000 2.422 185 F HA 0.577 5.146 4.527 0.071 0.000 0.333 185 F C 1.327 177.037 175.800 -0.151 0.000 1.095 185 F CA 0.072 57.931 58.000 -0.236 0.000 1.038 185 F CB 1.753 40.618 39.000 -0.225 0.000 1.156 185 F HN 0.785 nan 8.300 nan 0.000 0.483 186 G N 1.903 110.696 108.800 -0.012 0.000 2.699 186 G HA2 0.326 4.298 3.960 0.020 0.000 0.246 186 G HA3 0.326 4.298 3.960 0.020 0.000 0.246 186 G C -2.736 172.057 174.900 -0.179 0.000 1.219 186 G CA -1.231 43.814 45.100 -0.092 0.000 0.866 186 G HN 0.330 nan 8.290 nan 0.000 0.572 187 P HA 0.328 nan 4.420 nan 0.000 0.264 187 P C 0.530 177.426 177.300 -0.673 0.000 1.183 187 P CA 1.064 63.544 63.100 -1.032 0.000 0.763 187 P CB 0.933 31.802 31.700 -1.385 0.000 0.807 188 G N 0.815 109.230 108.800 -0.642 0.000 2.320 188 G HA2 0.358 4.330 3.960 0.020 0.000 0.297 188 G HA3 0.358 4.330 3.960 0.020 0.000 0.297 188 G C -0.761 174.107 174.900 -0.054 0.000 1.344 188 G CA -0.383 44.559 45.100 -0.264 0.000 0.851 188 G HN 0.531 nan 8.290 nan 0.000 0.567 189 S N -0.451 115.243 115.700 -0.010 0.000 2.589 189 S HA 0.649 5.131 4.470 0.020 0.000 0.265 189 S C 1.594 176.204 174.600 0.017 0.000 1.342 189 S CA 1.079 59.305 58.200 0.044 0.000 1.005 189 S CB 0.961 64.174 63.200 0.020 0.000 0.909 189 S HN 2.832 nan 8.310 nan 0.000 0.555 190 G N 1.832 110.652 108.800 0.033 0.000 2.596 190 G HA2 -0.362 3.609 3.960 0.020 0.000 0.304 190 G HA3 -0.362 3.609 3.960 0.020 0.000 0.304 190 G C 0.810 175.701 174.900 -0.015 0.000 1.189 190 G CA 0.595 45.694 45.100 -0.002 0.000 0.986 190 G HN 1.741 nan 8.290 nan 0.000 0.548 191 I N 1.198 121.694 120.570 -0.123 0.000 3.001 191 I HA 0.347 4.529 4.170 0.020 0.000 0.268 191 I C 1.596 177.593 176.117 -0.200 0.000 1.267 191 I CA 0.780 61.938 61.300 -0.236 0.000 1.472 191 I CB -1.118 36.542 38.000 -0.565 0.000 1.089 191 I HN 0.788 nan 8.210 nan 0.000 0.468 192 G N 1.339 110.078 108.800 -0.102 0.000 2.224 192 G HA2 0.285 4.257 3.960 0.020 0.000 0.239 192 G HA3 0.285 4.257 3.960 0.020 0.000 0.239 192 G C 1.074 176.094 174.900 0.200 0.000 1.240 192 G CA 0.346 45.445 45.100 -0.001 0.000 0.896 192 G HN 0.818 nan 8.290 nan 0.000 0.496 193 G N 2.207 111.160 108.800 0.254 0.000 2.284 193 G HA2 -0.274 3.697 3.960 0.020 0.000 0.247 193 G HA3 -0.274 3.697 3.960 0.020 0.000 0.247 193 G C 0.310 175.405 174.900 0.325 0.000 1.012 193 G CA 0.453 45.825 45.100 0.454 0.000 0.618 193 G HN 0.825 nan 8.290 nan 0.000 0.521 194 D N 1.266 121.836 120.400 0.284 0.000 2.399 194 D HA 0.582 5.234 4.640 0.020 0.000 0.241 194 D C 0.505 176.879 176.300 0.124 0.000 1.133 194 D CA 1.107 55.253 54.000 0.243 0.000 0.890 194 D CB 1.326 42.279 40.800 0.255 0.000 1.201 194 D HN 0.904 nan 8.370 nan 0.000 0.432 195 A N 2.453 125.331 122.820 0.096 0.000 2.319 195 A HA 0.470 4.801 4.320 0.020 0.000 0.310 195 A C -1.001 176.583 177.584 -0.002 0.000 1.152 195 A CA -0.652 51.334 52.037 -0.086 0.000 0.783 195 A CB 0.575 19.526 19.000 -0.082 0.000 1.184 195 A HN 0.668 nan 8.150 nan 0.000 0.474 196 H N 1.054 119.978 119.070 -0.244 0.000 2.466 196 H HA 0.533 5.103 4.556 0.023 0.000 0.338 196 H C -1.509 173.506 175.328 -0.521 0.000 1.091 196 H CA -0.470 55.463 56.048 -0.191 0.000 1.207 196 H CB 1.735 31.523 29.762 0.043 0.000 1.466 196 H HN 0.592 nan 8.280 nan 0.000 0.493 197 F N 1.185 120.965 119.950 -0.283 0.000 2.458 197 F HA 0.087 4.641 4.527 0.044 0.000 0.336 197 F C 0.418 176.018 175.800 -0.333 0.000 1.114 197 F CA -0.971 56.745 58.000 -0.474 0.000 0.987 197 F CB 1.272 39.578 39.000 -1.156 0.000 1.130 197 F HN 0.521 nan 8.300 nan 0.000 0.458 198 D N 2.705 122.848 120.400 -0.428 0.000 2.346 198 D HA -0.027 4.624 4.640 0.020 0.000 0.260 198 D C 1.060 177.454 176.300 0.156 0.000 1.252 198 D CA 0.334 53.909 54.000 -0.709 0.000 0.895 198 D CB 0.932 41.090 40.800 -1.069 0.000 1.097 198 D HN 0.574 nan 8.370 nan 0.000 0.489 199 E N 2.488 122.815 120.200 0.211 0.000 2.338 199 E HA -0.139 4.222 4.350 0.020 0.000 0.197 199 E C 0.656 177.358 176.600 0.170 0.000 1.007 199 E CA 0.868 57.467 56.400 0.333 0.000 0.849 199 E CB 0.148 30.001 29.700 0.256 0.000 0.774 199 E HN 0.422 nan 8.360 nan 0.000 0.506 200 D N 0.558 120.993 120.400 0.058 0.000 2.371 200 D HA -0.057 4.595 4.640 0.020 0.000 0.221 200 D C 0.004 176.248 176.300 -0.094 0.000 0.986 200 D CA 0.451 54.451 54.000 0.001 0.000 0.899 200 D CB 0.058 40.861 40.800 0.005 0.000 0.902 200 D HN 0.216 nan 8.370 nan 0.000 0.530 201 E N -0.035 120.036 120.200 -0.215 0.000 2.345 201 E HA 0.135 4.497 4.350 0.020 0.000 0.259 201 E C -0.344 175.966 176.600 -0.483 0.000 1.117 201 E CA -0.587 55.505 56.400 -0.514 0.000 0.913 201 E CB 0.696 29.735 29.700 -1.102 0.000 1.057 201 E HN -0.043 nan 8.360 nan 0.000 0.432 202 F N 1.714 121.302 119.950 -0.605 0.000 2.313 202 F HA 0.274 4.812 4.527 0.019 0.000 0.369 202 F C -0.950 174.569 175.800 -0.470 0.000 1.109 202 F CA -1.198 56.559 58.000 -0.405 0.000 1.132 202 F CB 0.275 39.142 39.000 -0.221 0.000 1.291 202 F HN 0.306 nan 8.300 nan 0.000 0.496 203 W N 5.153 126.113 121.300 -0.566 0.000 2.272 203 W HA 0.469 5.133 4.660 0.006 0.000 0.318 203 W C 0.364 176.475 176.519 -0.679 0.000 1.255 203 W CA -0.185 56.884 57.345 -0.460 0.000 1.200 203 W CB 1.246 30.545 29.460 -0.268 0.000 1.170 203 W HN 0.610 nan 8.180 nan 0.000 0.549 204 T N -2.197 112.214 114.554 -0.238 0.000 2.812 204 T HA 0.354 4.716 4.350 0.020 0.000 0.294 204 T C 0.643 175.238 174.700 -0.176 0.000 1.159 204 T CA -0.334 61.543 62.100 -0.372 0.000 1.008 204 T CB 1.407 69.813 68.868 -0.771 0.000 1.289 204 T HN 0.408 nan 8.240 nan 0.000 0.514 205 T N -1.540 112.919 114.554 -0.159 0.000 3.129 205 T HA 0.212 4.574 4.350 0.020 0.000 0.251 205 T C 0.846 175.617 174.700 0.117 0.000 1.117 205 T CA 0.471 62.597 62.100 0.043 0.000 1.034 205 T CB -0.799 68.148 68.868 0.131 0.000 0.968 205 T HN 0.933 nan 8.240 nan 0.000 0.526 206 H N -0.397 118.734 119.070 0.101 0.000 4.010 206 H HA 0.511 5.080 4.556 0.022 0.000 0.378 206 H C 1.161 176.405 175.328 -0.140 0.000 1.639 206 H CA -0.012 56.067 56.048 0.052 0.000 1.137 206 H CB 0.555 30.321 29.762 0.008 0.000 1.373 206 H HN 0.124 nan 8.280 nan 0.000 0.737 207 S N -0.320 115.246 115.700 -0.224 0.000 2.496 207 S HA 0.154 4.635 4.470 0.020 0.000 0.224 207 S C 1.191 175.647 174.600 -0.239 0.000 0.996 207 S CA 0.126 57.822 58.200 -0.840 0.000 0.927 207 S CB -0.654 62.021 63.200 -0.874 0.000 0.774 207 S HN 0.797 nan 8.310 nan 0.000 0.524 208 G N 0.423 109.286 108.800 0.105 0.000 2.569 208 G HA2 0.478 4.450 3.960 0.020 0.000 0.249 208 G HA3 0.478 4.450 3.960 0.020 0.000 0.249 208 G C 0.895 175.794 174.900 -0.002 0.000 1.216 208 G CA -0.155 45.016 45.100 0.119 0.000 0.845 208 G HN 0.996 nan 8.290 nan 0.000 0.568 209 G N -0.015 108.828 108.800 0.071 0.000 2.634 209 G HA2 -0.188 3.783 3.960 0.020 0.000 0.309 209 G HA3 -0.188 3.783 3.960 0.020 0.000 0.309 209 G C 0.296 175.112 174.900 -0.139 0.000 1.265 209 G CA 0.815 45.924 45.100 0.015 0.000 0.998 209 G HN 1.392 nan 8.290 nan 0.000 0.551 210 T N 1.687 116.050 114.554 -0.318 0.000 2.792 210 T HA 0.464 4.826 4.350 0.020 0.000 0.280 210 T C 0.167 174.820 174.700 -0.077 0.000 0.990 210 T CA -0.442 61.404 62.100 -0.423 0.000 0.960 210 T CB 1.352 69.684 68.868 -0.893 0.000 0.939 210 T HN 0.697 nan 8.240 nan 0.000 0.439 211 N N 3.178 122.009 118.700 0.219 0.000 2.452 211 N HA 0.015 4.767 4.740 0.020 0.000 0.266 211 N C 0.943 176.687 175.510 0.391 0.000 1.175 211 N CA -0.295 52.956 53.050 0.334 0.000 0.945 211 N CB 0.827 39.628 38.487 0.523 0.000 1.063 211 N HN 0.457 nan 8.380 nan 0.000 0.472 212 L N 6.757 128.181 121.223 0.335 0.000 2.017 212 L HA -0.070 4.282 4.340 0.020 0.000 0.208 212 L C 1.960 178.865 176.870 0.058 0.000 1.073 212 L CA 1.657 56.603 54.840 0.176 0.000 0.745 212 L CB -0.984 41.063 42.059 -0.019 0.000 0.894 212 L HN 0.688 nan 8.230 nan 0.000 0.432 213 F N -0.227 119.699 119.950 -0.039 0.000 2.065 213 F HA -0.297 4.246 4.527 0.027 0.000 0.298 213 F C 2.058 177.770 175.800 -0.147 0.000 1.112 213 F CA 2.180 60.102 58.000 -0.129 0.000 1.212 213 F CB -0.349 38.567 39.000 -0.139 0.000 0.975 213 F HN 0.069 nan 8.300 nan 0.000 0.476 214 L N -0.237 120.822 121.223 -0.273 0.000 2.046 214 L HA -0.232 4.119 4.340 0.020 0.000 0.208 214 L C 2.399 179.164 176.870 -0.174 0.000 1.077 214 L CA 1.856 56.441 54.840 -0.425 0.000 0.747 214 L CB -1.220 40.797 42.059 -0.070 0.000 0.896 214 L HN 0.220 nan 8.230 nan 0.000 0.432 215 T N -0.115 114.501 114.554 0.105 0.000 2.746 215 T HA -0.152 4.210 4.350 0.020 0.000 0.267 215 T C 2.008 176.805 174.700 0.162 0.000 1.039 215 T CA 1.296 63.529 62.100 0.222 0.000 1.142 215 T CB -0.237 68.892 68.868 0.434 0.000 0.866 215 T HN 0.444 nan 8.240 nan 0.000 0.444 216 A N 1.008 123.859 122.820 0.052 0.000 1.930 216 A HA -0.018 4.314 4.320 0.020 0.000 0.217 216 A C 2.571 180.051 177.584 -0.173 0.000 1.175 216 A CA 1.119 53.152 52.037 -0.008 0.000 0.627 216 A CB -0.962 17.912 19.000 -0.209 0.000 0.815 216 A HN 0.353 nan 8.150 nan 0.000 0.443 217 V N -0.430 119.276 119.914 -0.346 0.000 2.287 217 V HA -0.329 3.803 4.120 0.020 0.000 0.248 217 V C 2.452 178.629 176.094 0.139 0.000 1.053 217 V CA 2.583 64.739 62.300 -0.240 0.000 1.027 217 V CB -1.050 30.369 31.823 -0.673 0.000 0.646 217 V HN 0.869 nan 8.190 nan 0.000 0.447 218 H N 0.234 119.289 119.070 -0.026 0.000 2.293 218 H HA -0.151 4.402 4.556 -0.005 0.000 0.300 218 H C 2.352 177.620 175.328 -0.099 0.000 1.082 218 H CA 2.006 58.058 56.048 0.007 0.000 1.308 218 H CB 0.113 29.894 29.762 0.032 0.000 1.375 218 H HN 0.335 nan 8.280 nan 0.000 0.495 219 E N 0.457 120.697 120.200 0.067 0.000 2.077 219 E HA -0.134 4.228 4.350 0.020 0.000 0.193 219 E C 2.536 179.052 176.600 -0.140 0.000 0.989 219 E CA 1.124 57.511 56.400 -0.023 0.000 0.800 219 E CB -0.239 29.365 29.700 -0.160 0.000 0.746 219 E HN 0.625 nan 8.360 nan 0.000 0.452 220 I N 0.915 121.368 120.570 -0.195 0.000 2.361 220 I HA -0.172 4.009 4.170 0.020 0.000 0.251 220 I C 2.439 178.265 176.117 -0.485 0.000 1.133 220 I CA 1.094 62.197 61.300 -0.329 0.000 1.413 220 I CB -0.552 37.123 38.000 -0.541 0.000 1.073 220 I HN 0.107 nan 8.210 nan 0.000 0.424 221 G N 0.444 108.907 108.800 -0.562 0.000 2.476 221 G HA2 -0.283 3.688 3.960 0.020 0.000 0.218 221 G HA3 -0.283 3.688 3.960 0.020 0.000 0.218 221 G C 1.516 176.098 174.900 -0.531 0.000 1.164 221 G CA 0.919 45.501 45.100 -0.865 0.000 0.768 221 G HN 0.360 nan 8.290 nan 0.000 0.560 222 H N 0.779 119.642 119.070 -0.345 0.000 2.353 222 H HA -0.012 4.586 4.556 0.068 0.000 0.300 222 H C 3.037 178.258 175.328 -0.179 0.000 1.090 222 H CA 1.416 57.300 56.048 -0.272 0.000 1.327 222 H CB -0.582 29.016 29.762 -0.274 0.000 1.383 222 H HN 0.293 nan 8.280 nan 0.000 0.508 223 S N 0.514 116.214 115.700 0.000 0.000 2.440 223 S HA -0.064 4.417 4.470 0.020 0.000 0.238 223 S C 2.177 176.928 174.600 0.253 0.000 1.010 223 S CA 0.658 58.934 58.200 0.127 0.000 0.972 223 S CB -0.109 63.185 63.200 0.158 0.000 0.774 223 S HN 0.297 nan 8.310 nan 0.000 0.501 224 L N -0.239 121.041 121.223 0.095 0.000 2.585 224 L HA 0.287 4.639 4.340 0.020 0.000 0.226 224 L C 1.673 178.628 176.870 0.141 0.000 1.113 224 L CA 0.473 55.441 54.840 0.214 0.000 0.876 224 L CB -0.021 42.034 42.059 -0.006 0.000 1.072 224 L HN 0.493 nan 8.230 nan 0.000 0.468 225 G N 0.034 108.823 108.800 -0.020 0.000 2.205 225 G HA2 -0.174 3.798 3.960 0.020 0.000 0.180 225 G HA3 -0.174 3.798 3.960 0.020 0.000 0.180 225 G C 0.078 174.932 174.900 -0.076 0.000 1.004 225 G CA -0.629 44.431 45.100 -0.065 0.000 0.670 225 G HN 0.093 nan 8.290 nan 0.000 0.496 226 L N 1.258 122.413 121.223 -0.112 0.000 2.397 226 L HA 0.606 4.958 4.340 0.020 0.000 0.271 226 L C 1.425 178.263 176.870 -0.055 0.000 1.148 226 L CA 0.088 54.856 54.840 -0.120 0.000 0.825 226 L CB 0.997 42.923 42.059 -0.223 0.000 1.117 226 L HN 0.217 nan 8.230 nan 0.000 0.456 227 G N 0.207 108.982 108.800 -0.041 0.000 2.568 227 G HA2 0.334 4.305 3.960 0.020 0.000 0.293 227 G HA3 0.334 4.305 3.960 0.020 0.000 0.293 227 G C -0.753 174.156 174.900 0.015 0.000 1.347 227 G CA -0.572 44.511 45.100 -0.028 0.000 1.039 227 G HN 0.641 nan 8.290 nan 0.000 0.523 228 H N -0.951 118.182 119.070 0.104 0.000 2.629 228 H HA 0.383 4.917 4.556 -0.038 0.000 0.357 228 H C 0.305 175.684 175.328 0.086 0.000 1.121 228 H CA 0.090 56.196 56.048 0.096 0.000 1.406 228 H CB 1.292 31.113 29.762 0.099 0.000 1.456 228 H HN 0.384 nan 8.280 nan 0.000 0.579 229 S N 0.549 116.413 115.700 0.274 0.000 2.565 229 S HA 0.097 4.578 4.470 0.020 0.000 0.290 229 S C 1.072 175.851 174.600 0.299 0.000 1.150 229 S CA -0.465 57.876 58.200 0.234 0.000 1.058 229 S CB 0.923 64.257 63.200 0.223 0.000 1.032 229 S HN 0.747 nan 8.310 nan 0.000 0.510 230 S N 1.930 117.780 115.700 0.251 0.000 2.558 230 S HA 0.075 4.557 4.470 0.020 0.000 0.217 230 S C 0.259 175.052 174.600 0.321 0.000 0.975 230 S CA -0.120 58.263 58.200 0.304 0.000 0.912 230 S CB -0.255 63.051 63.200 0.176 0.000 0.776 230 S HN 0.737 nan 8.310 nan 0.000 0.526 231 D N 3.558 124.083 120.400 0.207 0.000 2.325 231 D HA 0.219 4.871 4.640 0.020 0.000 0.251 231 D C -1.400 174.744 176.300 -0.260 0.000 1.196 231 D CA -2.284 51.719 54.000 0.004 0.000 0.866 231 D CB 1.563 42.374 40.800 0.019 0.000 1.101 231 D HN 0.065 nan 8.370 nan 0.000 0.476 232 P HA -0.131 nan 4.420 nan 0.000 0.223 232 P C 0.557 177.508 177.300 -0.582 0.000 1.144 232 P CA 0.917 63.266 63.100 -1.251 0.000 0.783 232 P CB 0.360 31.582 31.700 -0.796 0.000 0.771 233 K N -0.647 119.578 120.400 -0.292 0.000 2.400 233 K HA 0.218 4.549 4.320 0.020 0.000 0.194 233 K C 1.096 177.653 176.600 -0.072 0.000 1.033 233 K CA -0.100 56.093 56.287 -0.156 0.000 1.021 233 K CB 0.151 32.579 32.500 -0.120 0.000 0.808 233 K HN 0.072 nan 8.250 nan 0.000 0.505 234 A N 0.910 123.722 122.820 -0.013 0.000 2.354 234 A HA 0.116 4.448 4.320 0.020 0.000 0.269 234 A C 1.188 178.884 177.584 0.186 0.000 1.109 234 A CA -0.385 51.708 52.037 0.093 0.000 0.800 234 A CB 1.047 20.134 19.000 0.145 0.000 1.045 234 A HN 0.016 nan 8.150 nan 0.000 0.489 235 V N 2.477 122.517 119.914 0.211 0.000 2.594 235 V HA -0.144 3.988 4.120 0.020 0.000 0.253 235 V C 1.632 177.961 176.094 0.392 0.000 1.069 235 V CA 1.847 64.326 62.300 0.298 0.000 1.082 235 V CB -0.436 31.586 31.823 0.331 0.000 0.680 235 V HN 0.792 nan 8.190 nan 0.000 0.469 236 M N -0.846 118.940 119.600 0.309 0.000 2.618 236 M HA 0.151 4.643 4.480 0.020 0.000 0.240 236 M C 0.594 177.126 176.300 0.386 0.000 1.123 236 M CA -0.413 55.031 55.300 0.240 0.000 1.060 236 M CB -1.298 31.360 32.600 0.097 0.000 1.535 236 M HN 0.323 nan 8.290 nan 0.000 0.507 237 F N 2.713 122.776 119.950 0.188 0.000 2.602 237 F HA 0.089 4.644 4.527 0.046 0.000 0.367 237 F C -1.408 174.403 175.800 0.019 0.000 1.126 237 F CA -1.526 56.526 58.000 0.086 0.000 1.321 237 F CB 0.495 39.522 39.000 0.045 0.000 1.094 237 F HN -0.008 nan 8.300 nan 0.000 0.594 238 P HA -0.066 nan 4.420 nan 0.000 0.222 238 P C -0.305 176.728 177.300 -0.446 0.000 1.147 238 P CA 1.266 63.916 63.100 -0.750 0.000 0.790 238 P CB 0.012 31.209 31.700 -0.838 0.000 0.780 239 T N 0.100 114.435 114.554 -0.366 0.000 2.771 239 T HA 0.164 4.525 4.350 0.020 0.000 0.291 239 T C -0.496 174.264 174.700 0.101 0.000 0.954 239 T CA -0.337 61.736 62.100 -0.045 0.000 1.045 239 T CB 0.052 68.993 68.868 0.120 0.000 0.917 239 T HN -0.048 nan 8.240 nan 0.000 0.484 240 Y N 3.486 123.768 120.300 -0.030 0.000 2.442 240 Y HA 0.375 4.934 4.550 0.014 0.000 0.330 240 Y C 0.296 176.233 175.900 0.063 0.000 1.129 240 Y CA 0.034 58.137 58.100 0.005 0.000 1.365 240 Y CB 0.409 38.860 38.460 -0.016 0.000 1.233 240 Y HN 0.539 nan 8.280 nan 0.000 0.529 241 K N 6.306 126.354 120.400 -0.587 0.000 2.565 241 K HA 0.176 4.508 4.320 0.020 0.000 0.251 241 K C -1.946 174.309 176.600 -0.574 0.000 0.956 241 K CA -0.850 55.176 56.287 -0.434 0.000 0.809 241 K CB 0.889 33.316 32.500 -0.120 0.000 1.267 241 K HN 0.687 nan 8.250 nan 0.000 0.438 242 Y N 4.214 124.215 120.300 -0.499 0.000 2.620 242 Y HA 0.229 4.789 4.550 0.018 0.000 0.330 242 Y C -0.455 175.388 175.900 -0.094 0.000 1.186 242 Y CA 0.506 58.458 58.100 -0.247 0.000 1.467 242 Y CB 0.590 39.043 38.460 -0.011 0.000 1.262 242 Y HN 0.279 nan 8.280 nan 0.000 0.550 243 V N 3.070 122.476 119.914 -0.846 0.000 2.962 243 V HA 0.365 4.497 4.120 0.020 0.000 0.313 243 V C -0.532 175.054 176.094 -0.846 0.000 1.099 243 V CA -1.363 60.597 62.300 -0.567 0.000 0.971 243 V CB 1.819 33.529 31.823 -0.187 0.000 1.028 243 V HN 0.723 nan 8.190 nan 0.000 0.430 244 D N 2.100 122.299 120.400 -0.334 0.000 2.502 244 D HA 0.036 4.688 4.640 0.020 0.000 0.249 244 D C 1.346 177.628 176.300 -0.030 0.000 1.188 244 D CA 0.653 54.598 54.000 -0.093 0.000 0.890 244 D CB 0.929 41.758 40.800 0.048 0.000 1.140 244 D HN 0.757 nan 8.370 nan 0.000 0.505 245 I N 1.546 122.133 120.570 0.028 0.000 2.676 245 I HA -0.133 4.049 4.170 0.020 0.000 0.259 245 I C 1.299 177.416 176.117 -0.000 0.000 1.194 245 I CA 0.453 61.790 61.300 0.063 0.000 1.473 245 I CB -0.135 37.897 38.000 0.053 0.000 1.096 245 I HN 0.144 nan 8.210 nan 0.000 0.443 246 N N 1.482 120.196 118.700 0.023 0.000 2.396 246 N HA -0.088 4.663 4.740 0.020 0.000 0.180 246 N C 1.426 176.950 175.510 0.023 0.000 1.028 246 N CA 1.928 54.980 53.050 0.004 0.000 0.893 246 N CB -0.118 38.387 38.487 0.029 0.000 0.967 246 N HN 0.653 nan 8.380 nan 0.000 0.440 247 T N -2.923 111.661 114.554 0.051 0.000 3.145 247 T HA 0.168 4.530 4.350 0.020 0.000 0.281 247 T C 0.256 174.985 174.700 0.048 0.000 1.003 247 T CA -0.671 61.450 62.100 0.035 0.000 0.901 247 T CB -0.693 68.181 68.868 0.010 0.000 1.112 247 T HN 0.024 nan 8.240 nan 0.000 0.535 248 F N 3.513 123.453 119.950 -0.018 0.000 2.629 248 F HA 0.354 4.892 4.527 0.018 0.000 0.377 248 F C 0.390 176.181 175.800 -0.015 0.000 1.101 248 F CA -0.080 57.923 58.000 0.005 0.000 1.301 248 F CB 0.402 39.487 39.000 0.141 0.000 1.062 248 F HN 0.058 nan 8.300 nan 0.000 0.583 249 R N 6.259 126.100 120.500 -1.097 0.000 2.651 249 R HA 0.442 4.793 4.340 0.020 0.000 0.278 249 R C -1.159 174.453 176.300 -1.146 0.000 1.010 249 R CA -1.247 54.315 56.100 -0.896 0.000 0.896 249 R CB 1.778 31.835 30.300 -0.406 0.000 1.211 249 R HN 0.642 nan 8.270 nan 0.000 0.456 250 L N 1.823 122.624 121.223 -0.703 0.000 2.483 250 L HA 0.073 4.425 4.340 0.020 0.000 0.276 250 L C 1.051 177.760 176.870 -0.268 0.000 1.213 250 L CA 0.177 54.770 54.840 -0.412 0.000 0.843 250 L CB 0.560 42.456 42.059 -0.273 0.000 1.107 250 L HN 0.748 nan 8.230 nan 0.000 0.487 251 S N 1.606 117.212 115.700 -0.156 0.000 2.614 251 S HA 0.318 4.800 4.470 0.020 0.000 0.265 251 S C 1.092 175.663 174.600 -0.047 0.000 1.303 251 S CA -0.230 57.912 58.200 -0.096 0.000 1.000 251 S CB 1.514 64.682 63.200 -0.053 0.000 0.935 251 S HN 0.693 nan 8.310 nan 0.000 0.551 252 A N 0.771 123.569 122.820 -0.036 0.000 1.940 252 A HA -0.141 4.190 4.320 0.020 0.000 0.219 252 A C 1.792 179.389 177.584 0.021 0.000 1.176 252 A CA 2.187 54.218 52.037 -0.010 0.000 0.631 252 A CB -1.506 17.486 19.000 -0.013 0.000 0.814 252 A HN 1.022 nan 8.150 nan 0.000 0.446 253 D N -0.369 120.047 120.400 0.026 0.000 2.117 253 D HA -0.154 4.497 4.640 0.020 0.000 0.197 253 D C 1.364 177.718 176.300 0.090 0.000 0.987 253 D CA 1.521 55.553 54.000 0.054 0.000 0.829 253 D CB -0.099 40.734 40.800 0.055 0.000 0.961 253 D HN 0.408 nan 8.370 nan 0.000 0.460 254 D N -0.094 120.370 120.400 0.107 0.000 2.117 254 D HA -0.130 4.521 4.640 0.020 0.000 0.197 254 D C 2.293 178.727 176.300 0.223 0.000 0.987 254 D CA 0.745 54.861 54.000 0.195 0.000 0.829 254 D CB -0.186 40.725 40.800 0.184 0.000 0.961 254 D HN 0.397 nan 8.370 nan 0.000 0.460 255 I N 0.801 121.451 120.570 0.134 0.000 2.252 255 I HA -0.217 3.964 4.170 0.020 0.000 0.245 255 I C 2.622 178.816 176.117 0.129 0.000 1.102 255 I CA 0.887 62.267 61.300 0.134 0.000 1.385 255 I CB -0.144 37.894 38.000 0.063 0.000 1.064 255 I HN -0.102 nan 8.210 nan 0.000 0.414 256 R N 0.707 121.263 120.500 0.093 0.000 2.091 256 R HA -0.131 4.220 4.340 0.020 0.000 0.238 256 R C 2.429 178.782 176.300 0.088 0.000 1.136 256 R CA 1.583 57.729 56.100 0.077 0.000 0.959 256 R CB -0.788 29.545 30.300 0.055 0.000 0.856 256 R HN 0.465 nan 8.270 nan 0.000 0.437 257 G N 1.241 110.103 108.800 0.103 0.000 2.433 257 G HA2 -0.273 3.698 3.960 0.020 0.000 0.216 257 G HA3 -0.273 3.698 3.960 0.020 0.000 0.216 257 G C 1.347 176.312 174.900 0.108 0.000 1.186 257 G CA 0.572 45.727 45.100 0.092 0.000 0.779 257 G HN 0.207 nan 8.290 nan 0.000 0.543 258 I N 0.490 121.170 120.570 0.184 0.000 2.394 258 I HA -0.057 4.125 4.170 0.020 0.000 0.251 258 I C 2.733 178.999 176.117 0.248 0.000 1.136 258 I CA 1.172 62.614 61.300 0.237 0.000 1.425 258 I CB -0.106 38.114 38.000 0.368 0.000 1.079 258 I HN 0.228 nan 8.210 nan 0.000 0.425 259 Q N -0.628 119.286 119.800 0.190 0.000 2.378 259 Q HA -0.086 4.266 4.340 0.020 0.000 0.205 259 Q C 2.184 178.239 176.000 0.092 0.000 0.954 259 Q CA 1.206 57.101 55.803 0.153 0.000 0.901 259 Q CB -0.116 28.696 28.738 0.124 0.000 0.981 259 Q HN 0.654 nan 8.270 nan 0.000 0.483 260 S N -0.118 115.619 115.700 0.063 0.000 2.453 260 S HA -0.016 4.466 4.470 0.020 0.000 0.231 260 S C 1.737 176.311 174.600 -0.043 0.000 1.005 260 S CA 0.533 58.741 58.200 0.013 0.000 0.949 260 S CB -0.057 63.148 63.200 0.009 0.000 0.774 260 S HN 0.294 nan 8.310 nan 0.000 0.510 261 L N -1.419 119.765 121.223 -0.065 0.000 2.357 261 L HA 0.389 4.740 4.340 0.020 0.000 0.211 261 L C -0.164 176.386 176.870 -0.533 0.000 1.075 261 L CA 0.265 54.920 54.840 -0.309 0.000 0.830 261 L CB 0.055 41.904 42.059 -0.349 0.000 0.996 261 L HN 0.278 nan 8.230 nan 0.000 0.467 262 Y N -0.664 119.676 120.300 0.065 0.000 2.534 262 Y HA 0.608 5.167 4.550 0.016 0.000 0.345 262 Y C 0.702 176.650 175.900 0.079 0.000 1.031 262 Y CA -0.685 57.468 58.100 0.089 0.000 1.022 262 Y CB 1.451 39.981 38.460 0.117 0.000 1.292 262 Y HN 0.101 nan 8.280 nan 0.000 0.459 263 G N 0.000 108.937 108.800 0.229 0.000 5.446 263 G HA2 0.000 3.972 3.960 0.020 0.000 0.244 263 G HA3 0.000 3.972 3.960 0.020 0.000 0.244 263 G CA 0.000 45.183 45.100 0.138 0.000 0.502 263 G HN 0.000 nan 8.290 nan 0.000 0.925