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 2xgg_1_B DATA FIRST_RESID 70 DATA SEQUENCE MGTNQLDIcF LIDSSGSIGI QNFRLVKQFL HTFLMVLPIG PEEVNNAVVT DATA SEQUENCE YSTDVHLQWD LQSPNAVDKQ LAAHAVLDMP YKKGSTNTSD GLKAcKQILF DATA SEQUENCE TGSRPGREHV PKLVIGMTDG ESDSDFRTVR AAKEIRELGG IVTVLAVG 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 70 M HA 0.000 nan 4.480 nan 0.000 0.227 70 M C 0.000 176.393 176.300 0.156 0.000 1.140 70 M CA 0.000 55.481 55.300 0.302 0.000 0.988 70 M CB 0.000 32.677 32.600 0.128 0.000 1.302 71 G N 2.153 111.038 108.800 0.141 0.000 2.462 71 G HA2 0.593 4.548 3.960 -0.008 0.000 0.319 71 G HA3 0.593 4.548 3.960 -0.008 0.000 0.319 71 G C -0.487 174.436 174.900 0.039 0.000 1.171 71 G CA -0.327 44.819 45.100 0.076 0.000 0.920 71 G HN 0.627 nan 8.290 nan 0.000 0.499 72 T N 1.672 116.242 114.554 0.028 0.000 2.934 72 T HA 0.072 4.417 4.350 -0.008 0.000 0.306 72 T C 0.724 175.429 174.700 0.008 0.000 1.042 72 T CA 0.741 62.851 62.100 0.016 0.000 1.145 72 T CB 0.156 69.033 68.868 0.015 0.000 0.982 72 T HN 0.668 nan 8.240 nan 0.000 0.544 73 N N 1.206 119.906 118.700 -0.000 0.000 2.850 73 N HA -0.154 4.582 4.740 -0.008 0.000 0.249 73 N C -0.475 175.022 175.510 -0.021 0.000 1.060 73 N CA 0.814 53.858 53.050 -0.010 0.000 0.825 73 N CB -0.945 37.537 38.487 -0.009 0.000 1.132 73 N HN 0.725 nan 8.380 nan 0.000 0.564 74 Q N 0.304 120.088 119.800 -0.028 0.000 2.347 74 Q HA 0.673 5.008 4.340 -0.008 0.000 0.262 74 Q C -0.339 175.612 176.000 -0.081 0.000 0.980 74 Q CA -0.072 55.697 55.803 -0.057 0.000 0.867 74 Q CB 1.410 30.102 28.738 -0.077 0.000 1.242 74 Q HN 0.241 nan 8.270 nan 0.000 0.453 75 L N 1.552 122.725 121.223 -0.084 0.000 2.505 75 L HA 0.456 4.791 4.340 -0.008 0.000 0.259 75 L C -1.170 175.639 176.870 -0.103 0.000 0.952 75 L CA -1.029 53.754 54.840 -0.095 0.000 0.840 75 L CB 2.469 44.481 42.059 -0.078 0.000 1.358 75 L HN 0.402 nan 8.230 nan 0.000 0.409 76 D N 3.157 123.479 120.400 -0.130 0.000 2.329 76 D HA 0.589 5.224 4.640 -0.008 0.000 0.232 76 D C -0.598 175.603 176.300 -0.164 0.000 1.088 76 D CA 0.097 54.017 54.000 -0.133 0.000 0.835 76 D CB 1.884 42.584 40.800 -0.167 0.000 1.078 76 D HN 0.255 nan 8.370 nan 0.000 0.495 77 I N 1.470 121.936 120.570 -0.172 0.000 2.433 77 I HA 0.260 4.425 4.170 -0.008 0.000 0.292 77 I C -0.187 175.759 176.117 -0.285 0.000 1.001 77 I CA -0.910 60.206 61.300 -0.308 0.000 1.119 77 I CB 2.122 39.818 38.000 -0.506 0.000 1.289 77 I HN 0.234 nan 8.210 nan 0.000 0.438 78 c N 7.401 125.836 118.600 -0.275 0.000 2.251 78 c HA 0.515 5.080 4.570 -0.008 0.000 0.323 78 c C -0.185 173.789 174.090 -0.193 0.000 1.241 78 c CA -0.614 55.618 56.329 -0.161 0.000 1.601 78 c CB -0.943 41.517 42.510 -0.083 0.000 2.251 78 c HN 0.541 nan 8.230 nan 0.000 0.488 79 F N 5.647 125.602 119.950 0.008 0.000 2.427 79 F HA 0.456 4.979 4.527 -0.007 0.000 0.352 79 F C 0.477 176.319 175.800 0.071 0.000 1.100 79 F CA -0.143 57.890 58.000 0.055 0.000 1.191 79 F CB 0.707 39.737 39.000 0.050 0.000 1.128 79 F HN 0.329 nan 8.300 nan 0.000 0.533 80 L N 5.897 127.314 121.223 0.322 0.000 2.345 80 L HA 0.464 4.800 4.340 -0.008 0.000 0.274 80 L C -1.374 175.807 176.870 0.518 0.000 0.999 80 L CA -0.642 54.413 54.840 0.358 0.000 0.849 80 L CB 0.659 42.900 42.059 0.304 0.000 1.220 80 L HN 0.420 nan 8.230 nan 0.000 0.422 81 I N 3.486 124.342 120.570 0.475 0.000 2.330 81 I HA 0.216 4.381 4.170 -0.008 0.000 0.289 81 I C 0.159 176.400 176.117 0.206 0.000 1.001 81 I CA -0.724 60.791 61.300 0.358 0.000 1.193 81 I CB 1.242 39.400 38.000 0.262 0.000 1.345 81 I HN 0.464 nan 8.210 nan 0.000 0.461 82 D N 4.829 125.242 120.400 0.023 0.000 2.412 82 D HA 0.019 4.654 4.640 -0.008 0.000 0.257 82 D C 0.634 176.851 176.300 -0.138 0.000 1.217 82 D CA 0.320 53.997 54.000 -0.539 0.000 0.897 82 D CB 0.789 41.501 40.800 -0.146 0.000 1.132 82 D HN 0.524 nan 8.370 nan 0.000 0.493 83 S N 1.462 116.993 115.700 -0.282 0.000 2.562 83 S HA 0.214 4.679 4.470 -0.008 0.000 0.246 83 S C 0.528 174.893 174.600 -0.392 0.000 1.056 83 S CA -0.691 57.293 58.200 -0.360 0.000 1.042 83 S CB -0.305 62.546 63.200 -0.581 0.000 0.822 83 S HN 0.342 nan 8.310 nan 0.000 0.465 84 S N 0.254 115.814 115.700 -0.233 0.000 2.707 84 S HA 0.695 5.160 4.470 -0.008 0.000 0.276 84 S C 1.472 176.016 174.600 -0.093 0.000 1.179 84 S CA -0.139 57.934 58.200 -0.211 0.000 0.992 84 S CB 0.572 63.686 63.200 -0.142 0.000 1.030 84 S HN 0.305 nan 8.310 nan 0.000 0.554 85 G N 0.797 109.542 108.800 -0.092 0.000 2.450 85 G HA2 -0.149 3.806 3.960 -0.008 0.000 0.220 85 G HA3 -0.149 3.806 3.960 -0.008 0.000 0.220 85 G C 1.379 176.321 174.900 0.070 0.000 1.130 85 G CA 0.945 46.052 45.100 0.012 0.000 0.760 85 G HN 0.769 nan 8.290 nan 0.000 0.557 86 S N 0.751 116.476 115.700 0.043 0.000 2.369 86 S HA -0.249 4.216 4.470 -0.008 0.000 0.225 86 S C 2.207 176.850 174.600 0.071 0.000 1.043 86 S CA 1.356 59.588 58.200 0.053 0.000 1.074 86 S CB -0.466 62.766 63.200 0.052 0.000 0.962 86 S HN 0.414 nan 8.310 nan 0.000 0.433 87 I N 1.547 122.173 120.570 0.094 0.000 2.179 87 I HA 0.036 4.201 4.170 -0.008 0.000 0.242 87 I C 1.002 177.153 176.117 0.057 0.000 1.088 87 I CA 1.198 62.555 61.300 0.094 0.000 1.357 87 I CB -0.727 37.350 38.000 0.127 0.000 1.051 87 I HN 0.530 nan 8.210 nan 0.000 0.409 88 G N -0.256 108.583 108.800 0.066 0.000 2.777 88 G HA2 -0.194 3.762 3.960 -0.008 0.000 0.686 88 G HA3 -0.194 3.762 3.960 -0.008 0.000 0.686 88 G C 0.082 174.725 174.900 -0.429 0.000 1.177 88 G CA -0.212 44.827 45.100 -0.102 0.000 0.775 88 G HN 0.385 nan 8.290 nan 0.000 0.613 89 I N -0.240 119.907 120.570 -0.705 0.000 2.248 89 I HA -0.168 3.997 4.170 -0.008 0.000 0.248 89 I C 2.510 178.474 176.117 -0.256 0.000 1.107 89 I CA 2.514 63.370 61.300 -0.741 0.000 1.373 89 I CB -0.934 36.815 38.000 -0.419 0.000 1.055 89 I HN 0.799 nan 8.210 nan 0.000 0.418 90 Q N 0.718 120.419 119.800 -0.165 0.000 2.123 90 Q HA -0.189 4.146 4.340 -0.008 0.000 0.199 90 Q C 1.910 177.876 176.000 -0.057 0.000 0.966 90 Q CA 1.377 57.130 55.803 -0.084 0.000 0.845 90 Q CB -0.054 28.646 28.738 -0.063 0.000 0.907 90 Q HN 0.552 nan 8.270 nan 0.000 0.439 91 N N -0.096 118.576 118.700 -0.046 0.000 2.300 91 N HA -0.095 4.640 4.740 -0.008 0.000 0.179 91 N C 1.337 176.862 175.510 0.025 0.000 1.016 91 N CA 0.662 53.705 53.050 -0.011 0.000 0.876 91 N CB -0.247 38.242 38.487 0.004 0.000 0.979 91 N HN 0.261 nan 8.380 nan 0.000 0.432 92 F N 2.113 121.981 119.950 -0.136 0.000 2.186 92 F HA 0.015 4.536 4.527 -0.009 0.000 0.299 92 F C 2.228 177.992 175.800 -0.060 0.000 1.090 92 F CA 1.092 59.037 58.000 -0.092 0.000 1.307 92 F CB -0.011 38.906 39.000 -0.138 0.000 1.019 92 F HN -0.137 nan 8.300 nan 0.000 0.489 93 R N -0.096 120.322 120.500 -0.136 0.000 2.081 93 R HA -0.172 4.163 4.340 -0.008 0.000 0.235 93 R C 2.154 178.364 176.300 -0.150 0.000 1.131 93 R CA 1.647 57.639 56.100 -0.180 0.000 0.960 93 R CB -0.818 29.432 30.300 -0.084 0.000 0.856 93 R HN 0.308 nan 8.270 nan 0.000 0.436 94 L N 0.252 121.422 121.223 -0.089 0.000 2.012 94 L HA -0.209 4.126 4.340 -0.008 0.000 0.210 94 L C 2.247 179.104 176.870 -0.022 0.000 1.073 94 L CA 1.512 56.328 54.840 -0.040 0.000 0.748 94 L CB -0.410 41.633 42.059 -0.026 0.000 0.891 94 L HN -0.024 nan 8.230 nan 0.000 0.431 95 V N -0.508 119.367 119.914 -0.065 0.000 2.287 95 V HA -0.366 3.749 4.120 -0.008 0.000 0.248 95 V C 2.504 178.561 176.094 -0.062 0.000 1.053 95 V CA 2.023 64.301 62.300 -0.038 0.000 1.027 95 V CB -0.600 31.193 31.823 -0.050 0.000 0.646 95 V HN 0.460 nan 8.190 nan 0.000 0.447 96 K N -0.799 119.454 120.400 -0.244 0.000 2.097 96 K HA -0.206 4.109 4.320 -0.008 0.000 0.206 96 K C 2.320 178.880 176.600 -0.068 0.000 1.049 96 K CA 1.172 57.329 56.287 -0.218 0.000 0.933 96 K CB -0.216 32.070 32.500 -0.357 0.000 0.717 96 K HN 0.381 nan 8.250 nan 0.000 0.442 97 Q N 0.125 119.897 119.800 -0.047 0.000 2.050 97 Q HA -0.133 4.202 4.340 -0.008 0.000 0.202 97 Q C 1.938 177.980 176.000 0.069 0.000 0.980 97 Q CA 1.352 57.156 55.803 0.003 0.000 0.840 97 Q CB -0.398 28.340 28.738 0.000 0.000 0.898 97 Q HN 0.297 nan 8.270 nan 0.000 0.424 98 F N 0.851 120.790 119.950 -0.019 0.000 2.102 98 F HA -0.233 4.285 4.527 -0.015 0.000 0.298 98 F C 2.051 177.864 175.800 0.022 0.000 1.105 98 F CA 1.043 59.039 58.000 -0.006 0.000 1.239 98 F CB -0.303 38.670 39.000 -0.044 0.000 0.991 98 F HN 0.127 nan 8.300 nan 0.000 0.474 99 L N 0.273 121.533 121.223 0.061 0.000 2.046 99 L HA -0.246 4.089 4.340 -0.008 0.000 0.208 99 L C 2.661 179.451 176.870 -0.133 0.000 1.077 99 L CA 2.232 57.031 54.840 -0.068 0.000 0.747 99 L CB -1.403 40.591 42.059 -0.109 0.000 0.896 99 L HN 0.383 nan 8.230 nan 0.000 0.432 100 H N -1.072 117.914 119.070 -0.141 0.000 2.319 100 H HA -0.164 4.387 4.556 -0.009 0.000 0.299 100 H C 1.710 176.959 175.328 -0.131 0.000 1.092 100 H CA 2.117 58.099 56.048 -0.110 0.000 1.302 100 H CB 0.050 29.766 29.762 -0.077 0.000 1.373 100 H HN 0.380 nan 8.280 nan 0.000 0.497 101 T N 1.018 115.485 114.554 -0.145 0.000 2.821 101 T HA -0.128 4.217 4.350 -0.008 0.000 0.267 101 T C 1.723 176.288 174.700 -0.226 0.000 1.046 101 T CA 1.078 63.061 62.100 -0.195 0.000 1.139 101 T CB -0.505 68.251 68.868 -0.188 0.000 0.871 101 T HN 0.204 nan 8.240 nan 0.000 0.454 102 F N 1.834 121.464 119.950 -0.534 0.000 2.113 102 F HA 0.084 4.608 4.527 -0.005 0.000 0.297 102 F C 1.928 177.591 175.800 -0.229 0.000 1.103 102 F CA 0.608 58.364 58.000 -0.407 0.000 1.248 102 F CB -0.830 37.920 39.000 -0.416 0.000 0.999 102 F HN 0.060 nan 8.300 nan 0.000 0.475 103 L N -0.734 120.317 121.223 -0.287 0.000 2.042 103 L HA -0.297 4.038 4.340 -0.008 0.000 0.210 103 L C 2.532 179.249 176.870 -0.255 0.000 1.076 103 L CA 1.053 55.714 54.840 -0.298 0.000 0.749 103 L CB -0.671 41.248 42.059 -0.234 0.000 0.893 103 L HN 0.133 nan 8.230 nan 0.000 0.432 104 M N -0.407 119.024 119.600 -0.281 0.000 2.213 104 M HA -0.121 4.354 4.480 -0.008 0.000 0.263 104 M C 2.308 178.520 176.300 -0.148 0.000 1.062 104 M CA 1.582 56.747 55.300 -0.226 0.000 1.105 104 M CB -0.969 31.474 32.600 -0.261 0.000 1.385 104 M HN 0.345 nan 8.290 nan 0.000 0.417 105 V N -2.626 117.209 119.914 -0.133 0.000 3.406 105 V HA 0.155 4.270 4.120 -0.008 0.000 0.263 105 V C 1.021 177.051 176.094 -0.107 0.000 1.172 105 V CA 0.008 62.261 62.300 -0.079 0.000 1.140 105 V CB -0.728 31.092 31.823 -0.005 0.000 0.784 105 V HN 0.170 nan 8.190 nan 0.000 0.467 106 L N 2.368 123.470 121.223 -0.201 0.000 2.395 106 L HA 0.418 4.754 4.340 -0.008 0.000 0.269 106 L C -2.008 174.787 176.870 -0.125 0.000 1.133 106 L CA -1.684 53.027 54.840 -0.214 0.000 0.812 106 L CB 1.159 43.009 42.059 -0.348 0.000 1.125 106 L HN 0.085 nan 8.230 nan 0.000 0.452 107 P HA 0.209 nan 4.420 nan 0.000 0.247 107 P C -0.513 176.755 177.300 -0.053 0.000 1.756 107 P CA -0.015 63.050 63.100 -0.059 0.000 1.117 107 P CB 0.030 31.706 31.700 -0.039 0.000 1.869 108 I N 2.492 123.029 120.570 -0.056 0.000 2.395 108 I HA 0.590 4.755 4.170 -0.008 0.000 0.289 108 I C 1.075 177.175 176.117 -0.028 0.000 1.023 108 I CA 0.598 61.876 61.300 -0.037 0.000 1.350 108 I CB 1.055 39.034 38.000 -0.035 0.000 1.409 108 I HN 0.385 nan 8.210 nan 0.000 0.507 109 G N 5.774 114.563 108.800 -0.017 0.000 2.368 109 G HA2 0.240 4.195 3.960 -0.008 0.000 0.293 109 G HA3 0.240 4.195 3.960 -0.008 0.000 0.293 109 G C -2.781 172.114 174.900 -0.008 0.000 1.467 109 G CA -0.596 44.495 45.100 -0.015 0.000 0.804 109 G HN 0.238 nan 8.290 nan 0.000 0.535 110 P HA -0.062 nan 4.420 nan 0.000 0.216 110 P C 1.002 178.304 177.300 0.004 0.000 1.150 110 P CA 1.489 64.589 63.100 0.000 0.000 0.843 110 P CB 0.300 32.000 31.700 0.000 0.000 0.787 111 E N -1.622 118.581 120.200 0.005 0.000 2.501 111 E HA 0.094 4.439 4.350 -0.008 0.000 0.201 111 E C 0.791 177.395 176.600 0.007 0.000 1.016 111 E CA 0.053 56.461 56.400 0.013 0.000 0.920 111 E CB 0.442 30.154 29.700 0.019 0.000 1.023 111 E HN 0.413 nan 8.360 nan 0.000 0.474 112 E N 0.167 120.364 120.200 -0.006 0.000 3.880 112 E HA 0.226 4.571 4.350 -0.008 0.000 0.303 112 E C -0.196 176.388 176.600 -0.027 0.000 0.829 112 E CA -0.471 55.920 56.400 -0.015 0.000 1.350 112 E CB 0.638 30.328 29.700 -0.016 0.000 2.520 112 E HN -0.167 nan 8.360 nan 0.000 0.506 113 V N 2.877 122.774 119.914 -0.029 0.000 2.461 113 V HA 0.192 4.307 4.120 -0.008 0.000 0.275 113 V C -0.629 175.459 176.094 -0.009 0.000 1.047 113 V CA -0.467 61.814 62.300 -0.032 0.000 0.955 113 V CB 0.703 32.500 31.823 -0.044 0.000 0.988 113 V HN 0.347 nan 8.190 nan 0.000 0.471 114 N N 4.576 123.271 118.700 -0.008 0.000 2.399 114 N HA 0.409 5.145 4.740 -0.008 0.000 0.295 114 N C -0.624 174.927 175.510 0.067 0.000 1.048 114 N CA -0.546 52.522 53.050 0.030 0.000 0.886 114 N CB 1.458 39.953 38.487 0.015 0.000 1.185 114 N HN 0.842 nan 8.380 nan 0.000 0.487 115 N N -0.168 118.634 118.700 0.170 0.000 2.284 115 N HA 0.669 5.404 4.740 -0.008 0.000 0.300 115 N C -1.478 174.225 175.510 0.320 0.000 1.047 115 N CA -0.706 52.504 53.050 0.267 0.000 0.821 115 N CB 2.278 41.036 38.487 0.452 0.000 1.337 115 N HN 0.379 nan 8.380 nan 0.000 0.482 116 A N 1.324 124.245 122.820 0.168 0.000 2.356 116 A HA 0.729 5.044 4.320 -0.008 0.000 0.323 116 A C -0.903 176.582 177.584 -0.165 0.000 1.119 116 A CA -0.671 51.363 52.037 -0.005 0.000 0.790 116 A CB 1.568 20.565 19.000 -0.005 0.000 1.273 116 A HN 0.457 nan 8.150 nan 0.000 0.452 117 V N 1.358 120.893 119.914 -0.633 0.000 2.577 117 V HA 0.550 4.665 4.120 -0.008 0.000 0.303 117 V C -0.840 175.049 176.094 -0.341 0.000 1.042 117 V CA -0.441 61.547 62.300 -0.521 0.000 0.872 117 V CB 1.630 32.842 31.823 -1.019 0.000 0.998 117 V HN 0.709 nan 8.190 nan 0.000 0.423 118 V N 3.501 123.369 119.914 -0.076 0.000 2.638 118 V HA 0.654 4.770 4.120 -0.008 0.000 0.306 118 V C 0.156 176.346 176.094 0.160 0.000 1.052 118 V CA -0.500 61.820 62.300 0.034 0.000 0.885 118 V CB 2.427 34.286 31.823 0.059 0.000 0.999 118 V HN 1.000 nan 8.190 nan 0.000 0.424 119 T N 1.544 116.218 114.554 0.200 0.000 2.929 119 T HA 0.817 5.162 4.350 -0.008 0.000 0.284 119 T C -0.839 174.065 174.700 0.340 0.000 1.014 119 T CA -0.579 61.681 62.100 0.268 0.000 1.051 119 T CB 1.616 70.614 68.868 0.217 0.000 1.028 119 T HN 0.769 nan 8.240 nan 0.000 0.485 120 Y N -0.088 120.305 120.300 0.155 0.000 2.477 120 Y HA 0.787 5.333 4.550 -0.007 0.000 0.347 120 Y C 0.154 176.107 175.900 0.088 0.000 0.981 120 Y CA -0.796 57.367 58.100 0.105 0.000 1.033 120 Y CB 1.738 40.226 38.460 0.046 0.000 1.245 120 Y HN 0.987 nan 8.280 nan 0.000 0.455 121 S N 0.283 116.056 115.700 0.121 0.000 4.020 121 S HA 0.218 4.683 4.470 -0.008 0.000 0.201 121 S C 0.817 175.449 174.600 0.053 0.000 1.194 121 S CA 0.246 58.450 58.200 0.007 0.000 1.383 121 S CB 0.313 63.453 63.200 -0.100 0.000 1.745 121 S HN 0.624 nan 8.310 nan 0.000 0.739 122 T N 3.076 117.644 114.554 0.024 0.000 2.570 122 T HA -0.003 4.342 4.350 -0.008 0.000 0.266 122 T C 0.101 174.801 174.700 -0.000 0.000 1.071 122 T CA 2.115 64.223 62.100 0.014 0.000 1.172 122 T CB -0.856 68.014 68.868 0.005 0.000 0.864 122 T HN 0.580 nan 8.240 nan 0.000 0.421 123 D N -0.123 120.260 120.400 -0.028 0.000 2.487 123 D HA 0.533 5.168 4.640 -0.008 0.000 0.262 123 D C -0.359 175.750 176.300 -0.318 0.000 1.130 123 D CA -0.636 53.262 54.000 -0.170 0.000 1.038 123 D CB 0.928 41.579 40.800 -0.248 0.000 1.142 123 D HN -0.014 nan 8.370 nan 0.000 0.575 124 V N 0.854 120.556 119.914 -0.353 0.000 2.539 124 V HA 0.215 4.330 4.120 -0.008 0.000 0.292 124 V C -0.279 175.503 176.094 -0.520 0.000 1.045 124 V CA -0.437 61.697 62.300 -0.277 0.000 0.945 124 V CB 1.147 32.905 31.823 -0.109 0.000 0.993 124 V HN 0.430 nan 8.190 nan 0.000 0.464 125 H N 4.381 123.485 119.070 0.056 0.000 2.887 125 H HA 0.308 4.859 4.556 -0.008 0.000 0.300 125 H C -0.468 174.883 175.328 0.038 0.000 1.038 125 H CA -0.802 55.270 56.048 0.041 0.000 1.352 125 H CB 1.742 31.524 29.762 0.033 0.000 1.473 125 H HN 0.509 nan 8.280 nan 0.000 0.503 126 L N 2.985 124.266 121.223 0.097 0.000 2.513 126 L HA -0.016 4.319 4.340 -0.008 0.000 0.272 126 L C 1.117 178.038 176.870 0.085 0.000 1.187 126 L CA 0.410 55.288 54.840 0.063 0.000 0.895 126 L CB 0.792 42.885 42.059 0.057 0.000 1.147 126 L HN 0.496 nan 8.230 nan 0.000 0.483 127 Q N 4.535 124.333 119.800 -0.003 0.000 2.178 127 Q HA 0.153 4.488 4.340 -0.008 0.000 0.195 127 Q C -0.708 175.456 176.000 0.273 0.000 0.960 127 Q CA 1.235 57.068 55.803 0.050 0.000 0.843 127 Q CB 0.085 28.679 28.738 -0.241 0.000 0.927 127 Q HN 0.828 nan 8.270 nan 0.000 0.487 128 W N 0.616 121.969 121.300 0.088 0.000 3.248 128 W HA 0.452 5.106 4.660 -0.010 0.000 0.311 128 W C -1.366 175.194 176.519 0.069 0.000 1.258 128 W CA -1.239 56.147 57.345 0.069 0.000 1.191 128 W CB 0.211 29.706 29.460 0.058 0.000 1.389 128 W HN -0.089 nan 8.180 nan 0.000 0.561 129 D N 0.458 121.018 120.400 0.267 0.000 2.567 129 D HA 0.305 4.940 4.640 -0.008 0.000 0.275 129 D C 0.649 177.072 176.300 0.206 0.000 1.195 129 D CA -0.716 53.376 54.000 0.154 0.000 1.087 129 D CB 0.568 41.425 40.800 0.095 0.000 1.165 129 D HN 0.503 nan 8.370 nan 0.000 0.609 130 L N -1.337 119.956 121.223 0.116 0.000 2.478 130 L HA 0.011 4.346 4.340 -0.008 0.000 0.223 130 L C 2.013 178.937 176.870 0.089 0.000 1.140 130 L CA 0.771 55.671 54.840 0.100 0.000 0.842 130 L CB -0.359 41.719 42.059 0.032 0.000 0.953 130 L HN 0.361 nan 8.230 nan 0.000 0.452 131 Q N -1.081 118.772 119.800 0.089 0.000 2.319 131 Q HA 0.080 4.415 4.340 -0.008 0.000 0.202 131 Q C 0.906 176.947 176.000 0.069 0.000 0.896 131 Q CA -0.178 55.663 55.803 0.065 0.000 0.942 131 Q CB 0.665 29.434 28.738 0.052 0.000 1.083 131 Q HN 0.236 nan 8.270 nan 0.000 0.510 132 S N 0.406 116.171 115.700 0.108 0.000 2.579 132 S HA 0.074 4.539 4.470 -0.008 0.000 0.275 132 S C -1.759 172.839 174.600 -0.002 0.000 1.345 132 S CA -1.313 56.932 58.200 0.075 0.000 1.031 132 S CB 0.683 63.979 63.200 0.160 0.000 0.892 132 S HN -0.009 nan 8.310 nan 0.000 0.529 133 P HA -0.016 nan 4.420 nan 0.000 0.218 133 P C 0.800 178.001 177.300 -0.165 0.000 1.149 133 P CA 0.797 63.845 63.100 -0.086 0.000 0.817 133 P CB 0.044 31.693 31.700 -0.085 0.000 0.785 134 N N -0.177 118.325 118.700 -0.330 0.000 2.205 134 N HA -0.129 4.606 4.740 -0.008 0.000 0.186 134 N C 1.637 176.968 175.510 -0.298 0.000 1.015 134 N CA 1.415 54.112 53.050 -0.589 0.000 0.862 134 N CB -1.042 36.483 38.487 -1.602 0.000 0.986 134 N HN 0.071 nan 8.380 nan 0.000 0.429 135 A N 0.232 123.016 122.820 -0.060 0.000 2.019 135 A HA -0.074 4.241 4.320 -0.008 0.000 0.219 135 A C 1.857 179.484 177.584 0.071 0.000 1.164 135 A CA 1.783 53.912 52.037 0.154 0.000 0.644 135 A CB -0.265 18.839 19.000 0.173 0.000 0.805 135 A HN 0.245 nan 8.150 nan 0.000 0.449 136 V N -4.147 115.768 119.914 0.002 0.000 3.346 136 V HA 0.330 4.445 4.120 -0.008 0.000 0.309 136 V C -0.329 175.747 176.094 -0.031 0.000 1.457 136 V CA 0.090 62.385 62.300 -0.007 0.000 1.069 136 V CB 0.388 32.208 31.823 -0.006 0.000 0.944 136 V HN 0.299 nan 8.190 nan 0.000 0.449 137 D N 1.349 121.715 120.400 -0.056 0.000 2.542 137 D HA 0.251 4.886 4.640 -0.008 0.000 0.252 137 D C 0.774 177.028 176.300 -0.076 0.000 1.222 137 D CA -0.293 53.666 54.000 -0.068 0.000 0.895 137 D CB 2.500 43.248 40.800 -0.087 0.000 1.207 137 D HN 0.219 nan 8.370 nan 0.000 0.558 138 K N 2.836 123.198 120.400 -0.063 0.000 2.057 138 K HA -0.215 4.100 4.320 -0.008 0.000 0.207 138 K C 1.257 177.811 176.600 -0.076 0.000 1.049 138 K CA 1.517 57.762 56.287 -0.071 0.000 0.931 138 K CB 0.355 32.810 32.500 -0.075 0.000 0.714 138 K HN 0.248 nan 8.250 nan 0.000 0.440 139 Q N 1.020 120.780 119.800 -0.067 0.000 2.084 139 Q HA -0.101 4.234 4.340 -0.008 0.000 0.202 139 Q C 2.151 178.130 176.000 -0.036 0.000 0.978 139 Q CA 1.565 57.339 55.803 -0.049 0.000 0.844 139 Q CB -0.307 28.400 28.738 -0.052 0.000 0.898 139 Q HN 0.308 nan 8.270 nan 0.000 0.426 140 L N -0.078 121.097 121.223 -0.080 0.000 1.989 140 L HA -0.236 4.099 4.340 -0.008 0.000 0.211 140 L C 2.383 179.135 176.870 -0.196 0.000 1.071 140 L CA 1.304 56.071 54.840 -0.121 0.000 0.749 140 L CB -0.835 41.113 42.059 -0.184 0.000 0.890 140 L HN 0.286 nan 8.230 nan 0.000 0.431 141 A N -0.077 122.606 122.820 -0.228 0.000 1.877 141 A HA -0.169 4.146 4.320 -0.008 0.000 0.216 141 A C 2.517 180.113 177.584 0.020 0.000 1.186 141 A CA 1.852 53.773 52.037 -0.194 0.000 0.620 141 A CB -0.809 18.207 19.000 0.027 0.000 0.822 141 A HN 0.418 nan 8.150 nan 0.000 0.443 142 A N -0.941 121.876 122.820 -0.006 0.000 1.902 142 A HA -0.159 4.156 4.320 -0.008 0.000 0.217 142 A C 2.039 179.751 177.584 0.212 0.000 1.181 142 A CA 2.161 54.198 52.037 0.001 0.000 0.623 142 A CB -0.884 17.962 19.000 -0.256 0.000 0.818 142 A HN 0.802 nan 8.150 nan 0.000 0.443 143 H N 0.128 119.239 119.070 0.068 0.000 2.321 143 H HA 0.053 4.604 4.556 -0.008 0.000 0.300 143 H C 2.103 177.474 175.328 0.070 0.000 1.087 143 H CA 1.991 58.086 56.048 0.079 0.000 1.319 143 H CB -0.375 29.394 29.762 0.011 0.000 1.379 143 H HN 0.353 nan 8.280 nan 0.000 0.501 144 A N 0.656 123.401 122.820 -0.125 0.000 1.933 144 A HA -0.127 4.188 4.320 -0.008 0.000 0.218 144 A C 2.693 180.340 177.584 0.104 0.000 1.175 144 A CA 2.148 54.114 52.037 -0.119 0.000 0.628 144 A CB -1.253 17.634 19.000 -0.188 0.000 0.814 144 A HN 0.556 nan 8.150 nan 0.000 0.444 145 V N -1.961 118.093 119.914 0.234 0.000 2.720 145 V HA -0.166 3.949 4.120 -0.008 0.000 0.256 145 V C 2.113 178.236 176.094 0.049 0.000 1.082 145 V CA 1.874 64.298 62.300 0.207 0.000 1.101 145 V CB -0.950 30.955 31.823 0.137 0.000 0.693 145 V HN 0.454 nan 8.190 nan 0.000 0.479 146 L N 0.128 121.349 121.223 -0.003 0.000 2.201 146 L HA -0.025 4.310 4.340 -0.008 0.000 0.212 146 L C 1.779 178.613 176.870 -0.060 0.000 1.105 146 L CA 1.480 56.278 54.840 -0.069 0.000 0.775 146 L CB -0.498 41.495 42.059 -0.110 0.000 0.913 146 L HN 0.351 nan 8.230 nan 0.000 0.440 147 D N -0.464 119.907 120.400 -0.048 0.000 2.388 147 D HA 0.151 4.786 4.640 -0.008 0.000 0.221 147 D C 0.595 176.933 176.300 0.063 0.000 1.133 147 D CA 0.159 54.153 54.000 -0.010 0.000 0.831 147 D CB 0.261 41.028 40.800 -0.054 0.000 0.962 147 D HN 0.252 nan 8.370 nan 0.000 0.502 148 M N 2.344 122.003 119.600 0.098 0.000 2.219 148 M HA 0.156 4.631 4.480 -0.008 0.000 0.353 148 M C -2.178 174.292 176.300 0.284 0.000 1.304 148 M CA -1.048 54.361 55.300 0.182 0.000 1.115 148 M CB 0.661 33.382 32.600 0.200 0.000 1.664 148 M HN -0.252 nan 8.290 nan 0.000 0.459 149 P HA 0.087 nan 4.420 nan 0.000 0.281 149 P C -1.412 175.952 177.300 0.106 0.000 1.249 149 P CA -0.419 62.784 63.100 0.171 0.000 0.810 149 P CB 0.583 32.302 31.700 0.032 0.000 1.008 150 Y N 2.696 122.927 120.300 -0.116 0.000 2.425 150 Y HA 0.088 4.639 4.550 0.002 0.000 0.331 150 Y C 1.271 176.942 175.900 -0.383 0.000 1.157 150 Y CA 0.369 58.119 58.100 -0.583 0.000 1.372 150 Y CB 0.661 38.913 38.460 -0.346 0.000 1.253 150 Y HN 0.236 nan 8.280 nan 0.000 0.536 151 K N 3.332 123.126 120.400 -1.010 0.000 2.387 151 K HA 0.030 4.345 4.320 -0.008 0.000 0.197 151 K C -0.075 176.055 176.600 -0.785 0.000 1.127 151 K CA 0.175 56.029 56.287 -0.722 0.000 0.950 151 K CB 0.107 32.297 32.500 -0.516 0.000 1.017 151 K HN 0.767 nan 8.250 nan 0.000 0.519 152 K N 1.310 120.992 120.400 -1.195 0.000 4.007 152 K HA -0.200 4.115 4.320 -0.008 0.000 0.279 152 K C 0.034 176.429 176.600 -0.342 0.000 0.919 152 K CA 0.549 56.379 56.287 -0.762 0.000 0.800 152 K CB -1.218 30.898 32.500 -0.641 0.000 1.572 152 K HN 0.393 nan 8.250 nan 0.000 0.443 153 G N 0.196 108.850 108.800 -0.243 0.000 3.264 153 G HA2 0.522 4.477 3.960 -0.008 0.000 0.168 153 G HA3 0.522 4.477 3.960 -0.008 0.000 0.168 153 G C -0.288 174.566 174.900 -0.077 0.000 1.145 153 G CA 0.003 45.028 45.100 -0.124 0.000 0.855 153 G HN 0.516 nan 8.290 nan 0.000 0.629 154 S N -1.307 114.370 115.700 -0.039 0.000 2.652 154 S HA 0.530 4.995 4.470 -0.008 0.000 0.267 154 S C -0.223 174.380 174.600 0.005 0.000 1.201 154 S CA -0.101 58.092 58.200 -0.012 0.000 0.996 154 S CB 1.234 64.433 63.200 -0.002 0.000 1.054 154 S HN 0.409 nan 8.310 nan 0.000 0.561 155 T N 2.215 116.794 114.554 0.041 0.000 3.332 155 T HA 0.309 4.654 4.350 -0.008 0.000 0.385 155 T C -0.210 174.589 174.700 0.166 0.000 1.695 155 T CA -0.485 61.677 62.100 0.103 0.000 1.397 155 T CB -0.649 68.278 68.868 0.099 0.000 1.100 155 T HN 0.595 nan 8.240 nan 0.000 0.669 156 N N 1.885 120.696 118.700 0.185 0.000 2.895 156 N HA 0.075 4.810 4.740 -0.008 0.000 0.277 156 N C 1.252 176.779 175.510 0.028 0.000 1.185 156 N CA -0.072 53.033 53.050 0.091 0.000 1.106 156 N CB 0.239 38.752 38.487 0.044 0.000 1.422 156 N HN 0.278 nan 8.380 nan 0.000 0.521 157 T N -0.529 113.980 114.554 -0.075 0.000 2.708 157 T HA -0.165 4.180 4.350 -0.008 0.000 0.266 157 T C 1.883 176.299 174.700 -0.474 0.000 1.037 157 T CA 1.570 63.389 62.100 -0.469 0.000 1.146 157 T CB -0.209 68.403 68.868 -0.426 0.000 0.865 157 T HN 0.513 nan 8.240 nan 0.000 0.435 158 S N 1.174 116.706 115.700 -0.279 0.000 2.359 158 S HA -0.190 4.275 4.470 -0.008 0.000 0.224 158 S C 1.750 176.236 174.600 -0.190 0.000 1.035 158 S CA 1.583 59.648 58.200 -0.225 0.000 1.018 158 S CB -0.607 62.507 63.200 -0.143 0.000 0.876 158 S HN 0.355 nan 8.310 nan 0.000 0.448 159 D N 0.706 121.017 120.400 -0.149 0.000 2.178 159 D HA 0.032 4.667 4.640 -0.008 0.000 0.202 159 D C 2.076 178.294 176.300 -0.137 0.000 0.974 159 D CA 1.134 55.065 54.000 -0.114 0.000 0.841 159 D CB -1.038 39.715 40.800 -0.079 0.000 0.953 159 D HN 0.536 nan 8.370 nan 0.000 0.478 160 G N 0.892 109.560 108.800 -0.220 0.000 2.459 160 G HA2 -0.224 3.731 3.960 -0.008 0.000 0.217 160 G HA3 -0.224 3.731 3.960 -0.008 0.000 0.217 160 G C 1.755 176.519 174.900 -0.225 0.000 1.183 160 G CA 0.415 45.356 45.100 -0.266 0.000 0.776 160 G HN 0.260 nan 8.290 nan 0.000 0.552 161 L N 0.054 121.099 121.223 -0.298 0.000 2.042 161 L HA -0.120 4.215 4.340 -0.008 0.000 0.210 161 L C 2.982 179.798 176.870 -0.090 0.000 1.076 161 L CA 1.516 56.244 54.840 -0.187 0.000 0.749 161 L CB -0.292 41.625 42.059 -0.237 0.000 0.893 161 L HN 0.187 nan 8.230 nan 0.000 0.432 162 K N -0.309 120.035 120.400 -0.093 0.000 2.147 162 K HA -0.136 4.179 4.320 -0.008 0.000 0.205 162 K C 2.220 178.808 176.600 -0.021 0.000 1.049 162 K CA 1.203 57.462 56.287 -0.047 0.000 0.936 162 K CB -0.212 32.255 32.500 -0.055 0.000 0.722 162 K HN 0.314 nan 8.250 nan 0.000 0.446 163 A N 0.934 123.732 122.820 -0.036 0.000 1.873 163 A HA -0.182 4.133 4.320 -0.008 0.000 0.215 163 A C 2.385 179.970 177.584 0.002 0.000 1.186 163 A CA 1.407 53.434 52.037 -0.016 0.000 0.616 163 A CB -0.977 18.009 19.000 -0.024 0.000 0.823 163 A HN 0.403 nan 8.150 nan 0.000 0.442 164 c N -0.333 118.266 118.600 -0.002 0.000 2.413 164 c HA -0.100 4.465 4.570 -0.008 0.000 0.276 164 c C 2.772 176.889 174.090 0.045 0.000 1.248 164 c CA 1.423 57.757 56.329 0.009 0.000 1.742 164 c CB -0.913 41.604 42.510 0.012 0.000 2.017 164 c HN 0.737 nan 8.230 nan 0.000 0.481 165 K N 0.662 121.117 120.400 0.092 0.000 2.057 165 K HA -0.235 4.080 4.320 -0.008 0.000 0.207 165 K C 2.076 178.818 176.600 0.237 0.000 1.049 165 K CA 1.897 58.321 56.287 0.228 0.000 0.931 165 K CB -0.327 32.259 32.500 0.144 0.000 0.714 165 K HN 0.434 nan 8.250 nan 0.000 0.440 166 Q N 1.019 120.887 119.800 0.114 0.000 2.084 166 Q HA -0.076 4.259 4.340 -0.008 0.000 0.202 166 Q C 2.006 178.044 176.000 0.063 0.000 0.978 166 Q CA 1.760 57.616 55.803 0.089 0.000 0.844 166 Q CB -0.093 28.672 28.738 0.045 0.000 0.898 166 Q HN 0.438 nan 8.270 nan 0.000 0.426 167 I N -0.268 120.319 120.570 0.028 0.000 2.179 167 I HA -0.297 3.868 4.170 -0.008 0.000 0.242 167 I C 2.035 178.112 176.117 -0.066 0.000 1.088 167 I CA 1.048 62.344 61.300 -0.007 0.000 1.357 167 I CB -0.266 37.727 38.000 -0.013 0.000 1.051 167 I HN 0.245 nan 8.210 nan 0.000 0.409 168 L N -0.653 120.484 121.223 -0.143 0.000 2.093 168 L HA -0.178 4.157 4.340 -0.008 0.000 0.208 168 L C 1.979 178.518 176.870 -0.551 0.000 1.085 168 L CA 1.491 56.086 54.840 -0.408 0.000 0.755 168 L CB -0.342 41.334 42.059 -0.638 0.000 0.904 168 L HN 0.170 nan 8.230 nan 0.000 0.435 169 F N -1.631 118.314 119.950 -0.008 0.000 2.721 169 F HA 0.030 4.552 4.527 -0.008 0.000 0.301 169 F C 2.006 177.806 175.800 -0.000 0.000 1.096 169 F CA 0.714 58.711 58.000 -0.005 0.000 1.308 169 F CB -0.008 38.987 39.000 -0.008 0.000 1.086 169 F HN 0.049 nan 8.300 nan 0.000 0.587 170 T N -5.011 109.605 114.554 0.103 0.000 3.016 170 T HA 0.326 4.671 4.350 -0.008 0.000 0.271 170 T C 1.480 176.200 174.700 0.034 0.000 0.968 170 T CA 0.501 62.644 62.100 0.072 0.000 0.891 170 T CB 0.339 69.248 68.868 0.069 0.000 1.149 170 T HN 0.099 nan 8.240 nan 0.000 0.524 171 G N 1.721 110.527 108.800 0.009 0.000 3.839 171 G HA2 0.395 4.350 3.960 -0.008 0.000 0.286 171 G HA3 0.395 4.350 3.960 -0.008 0.000 0.286 171 G C 0.325 175.220 174.900 -0.008 0.000 1.005 171 G CA 0.037 45.142 45.100 0.008 0.000 0.824 171 G HN 0.638 nan 8.290 nan 0.000 0.489 172 S N 0.108 115.790 115.700 -0.029 0.000 2.614 172 S HA 0.512 4.977 4.470 -0.008 0.000 0.265 172 S C 0.473 175.068 174.600 -0.009 0.000 1.303 172 S CA -0.580 57.596 58.200 -0.039 0.000 1.000 172 S CB 1.571 64.724 63.200 -0.078 0.000 0.935 172 S HN 0.317 nan 8.310 nan 0.000 0.551 173 R N 0.693 121.190 120.500 -0.005 0.000 2.637 173 R HA 0.355 4.690 4.340 -0.008 0.000 0.269 173 R C -2.461 173.848 176.300 0.015 0.000 1.089 173 R CA -1.572 54.534 56.100 0.010 0.000 1.177 173 R CB -0.450 29.857 30.300 0.012 0.000 1.091 173 R HN 0.456 nan 8.270 nan 0.000 0.540 174 P HA 0.055 nan 4.420 nan 0.000 0.271 174 P C 0.162 177.487 177.300 0.041 0.000 1.216 174 P CA 0.593 63.710 63.100 0.028 0.000 0.776 174 P CB 0.727 32.441 31.700 0.023 0.000 0.881 175 G N 2.313 111.147 108.800 0.056 0.000 2.141 175 G HA2 -0.267 3.688 3.960 -0.008 0.000 0.242 175 G HA3 -0.267 3.688 3.960 -0.008 0.000 0.242 175 G C 0.686 175.693 174.900 0.178 0.000 0.982 175 G CA -0.354 44.800 45.100 0.089 0.000 0.662 175 G HN 0.557 nan 8.290 nan 0.000 0.527 176 R N 0.197 120.766 120.500 0.114 0.000 2.507 176 R HA 0.147 4.482 4.340 -0.008 0.000 0.298 176 R C 1.784 178.095 176.300 0.018 0.000 0.999 176 R CA 0.349 56.471 56.100 0.036 0.000 1.082 176 R CB 0.156 30.428 30.300 -0.046 0.000 1.246 176 R HN 0.562 nan 8.270 nan 0.000 0.553 177 E N 1.177 121.482 120.200 0.174 0.000 2.153 177 E HA -0.215 4.130 4.350 -0.008 0.000 0.194 177 E C 1.294 177.972 176.600 0.131 0.000 0.988 177 E CA 1.282 57.759 56.400 0.128 0.000 0.811 177 E CB -0.344 29.427 29.700 0.118 0.000 0.746 177 E HN 0.559 nan 8.360 nan 0.000 0.466 178 H N 0.572 119.647 119.070 0.008 0.000 2.547 178 H HA 0.233 4.784 4.556 -0.008 0.000 0.266 178 H C 0.364 175.694 175.328 0.003 0.000 0.988 178 H CA -0.168 55.886 56.048 0.009 0.000 1.147 178 H CB -0.566 29.200 29.762 0.007 0.000 1.365 178 H HN -0.133 nan 8.280 nan 0.000 0.589 179 V N 4.321 123.942 119.914 -0.489 0.000 2.488 179 V HA 0.154 4.269 4.120 -0.008 0.000 0.277 179 V C -1.916 174.066 176.094 -0.187 0.000 1.046 179 V CA -1.475 60.583 62.300 -0.402 0.000 0.986 179 V CB 1.237 32.816 31.823 -0.407 0.000 0.989 179 V HN 0.215 nan 8.190 nan 0.000 0.475 180 P HA 0.086 nan 4.420 nan 0.000 0.266 180 P C -0.760 176.471 177.300 -0.115 0.000 1.193 180 P CA -0.015 63.039 63.100 -0.077 0.000 0.770 180 P CB 0.347 32.017 31.700 -0.051 0.000 0.836 181 K N 3.001 123.336 120.400 -0.108 0.000 2.339 181 K HA 0.458 4.773 4.320 -0.008 0.000 0.264 181 K C -0.794 175.743 176.600 -0.104 0.000 0.986 181 K CA -0.622 55.546 56.287 -0.198 0.000 0.866 181 K CB 1.029 33.260 32.500 -0.448 0.000 1.103 181 K HN 0.282 nan 8.250 nan 0.000 0.441 182 L N 2.271 123.418 121.223 -0.126 0.000 2.346 182 L HA 0.410 4.745 4.340 -0.008 0.000 0.276 182 L C -0.344 176.457 176.870 -0.114 0.000 1.006 182 L CA -0.887 53.898 54.840 -0.093 0.000 0.817 182 L CB 2.003 43.993 42.059 -0.114 0.000 1.272 182 L HN 0.230 nan 8.230 nan 0.000 0.421 183 V N 4.659 124.545 119.914 -0.047 0.000 2.407 183 V HA 0.442 4.557 4.120 -0.008 0.000 0.278 183 V C 0.033 176.095 176.094 -0.053 0.000 1.037 183 V CA -0.354 61.926 62.300 -0.032 0.000 0.900 183 V CB 1.469 33.338 31.823 0.076 0.000 0.983 183 V HN 0.488 nan 8.190 nan 0.000 0.459 184 I N 4.592 125.093 120.570 -0.115 0.000 2.405 184 I HA 0.429 4.594 4.170 -0.008 0.000 0.280 184 I C 0.916 177.081 176.117 0.080 0.000 1.027 184 I CA -0.262 61.014 61.300 -0.039 0.000 1.161 184 I CB 1.446 39.423 38.000 -0.038 0.000 1.300 184 I HN 0.709 nan 8.210 nan 0.000 0.463 185 G N 7.079 115.845 108.800 -0.056 0.000 2.467 185 G HA2 0.588 4.544 3.960 -0.008 0.000 0.257 185 G HA3 0.588 4.544 3.960 -0.008 0.000 0.257 185 G C -0.404 174.465 174.900 -0.052 0.000 1.227 185 G CA -0.450 44.573 45.100 -0.129 0.000 0.835 185 G HN 0.504 nan 8.290 nan 0.000 0.556 186 M N 2.040 121.709 119.600 0.114 0.000 2.151 186 M HA 0.379 4.854 4.480 -0.008 0.000 0.290 186 M C -0.045 176.323 176.300 0.114 0.000 0.965 186 M CA -0.627 54.724 55.300 0.086 0.000 0.930 186 M CB 2.437 35.125 32.600 0.147 0.000 1.560 186 M HN 0.763 nan 8.290 nan 0.000 0.438 187 T N -2.793 111.786 114.554 0.041 0.000 2.654 187 T HA 0.383 4.728 4.350 -0.008 0.000 0.289 187 T C 0.414 175.127 174.700 0.022 0.000 1.062 187 T CA -0.665 61.480 62.100 0.075 0.000 1.041 187 T CB 1.350 70.288 68.868 0.118 0.000 1.417 187 T HN 0.442 nan 8.240 nan 0.000 0.510 188 D N 0.522 120.947 120.400 0.041 0.000 2.137 188 D HA 0.050 4.685 4.640 -0.008 0.000 0.189 188 D C 1.835 178.130 176.300 -0.008 0.000 0.998 188 D CA 3.206 57.218 54.000 0.019 0.000 0.839 188 D CB -0.816 40.007 40.800 0.039 0.000 0.962 188 D HN 1.175 nan 8.370 nan 0.000 0.446 189 G N -0.641 108.161 108.800 0.004 0.000 2.253 189 G HA2 -0.212 3.743 3.960 -0.008 0.000 0.209 189 G HA3 -0.212 3.743 3.960 -0.008 0.000 0.209 189 G C 1.103 176.012 174.900 0.015 0.000 0.997 189 G CA 0.526 45.621 45.100 -0.009 0.000 0.640 189 G HN 0.222 nan 8.290 nan 0.000 0.496 190 E N 1.039 121.256 120.200 0.028 0.000 2.016 190 E HA 0.039 4.384 4.350 -0.008 0.000 0.190 190 E C 1.584 178.213 176.600 0.048 0.000 0.985 190 E CA 1.717 58.137 56.400 0.033 0.000 0.802 190 E CB -0.306 29.413 29.700 0.032 0.000 0.762 190 E HN 0.766 nan 8.360 nan 0.000 0.448 191 S N 1.353 117.097 115.700 0.072 0.000 2.204 191 S HA 0.198 4.664 4.470 -0.008 0.000 0.178 191 S C -0.551 174.130 174.600 0.135 0.000 1.493 191 S CA -0.670 57.582 58.200 0.085 0.000 1.266 191 S CB -0.115 63.129 63.200 0.073 0.000 1.232 191 S HN 0.103 nan 8.310 nan 0.000 0.406 192 D N 0.049 120.546 120.400 0.161 0.000 2.670 192 D HA 0.108 4.743 4.640 -0.008 0.000 0.255 192 D C 1.269 177.734 176.300 0.274 0.000 1.286 192 D CA -0.233 53.939 54.000 0.287 0.000 0.830 192 D CB 0.045 40.995 40.800 0.251 0.000 1.065 192 D HN 0.316 nan 8.370 nan 0.000 0.486 193 S N -0.579 115.218 115.700 0.162 0.000 2.453 193 S HA -0.179 4.286 4.470 -0.008 0.000 0.231 193 S C 1.383 176.048 174.600 0.109 0.000 1.005 193 S CA 0.407 58.680 58.200 0.121 0.000 0.949 193 S CB -0.183 63.060 63.200 0.071 0.000 0.774 193 S HN 0.112 nan 8.310 nan 0.000 0.510 194 D N 1.411 121.860 120.400 0.082 0.000 2.172 194 D HA -0.134 4.501 4.640 -0.008 0.000 0.196 194 D C 1.382 177.642 176.300 -0.065 0.000 0.999 194 D CA 1.204 55.189 54.000 -0.026 0.000 0.856 194 D CB -0.453 40.285 40.800 -0.104 0.000 0.934 194 D HN 0.482 nan 8.370 nan 0.000 0.453 195 F N 0.998 120.947 119.950 -0.002 0.000 2.171 195 F HA -0.084 4.439 4.527 -0.007 0.000 0.300 195 F C 2.532 178.328 175.800 -0.007 0.000 1.090 195 F CA 1.055 59.049 58.000 -0.010 0.000 1.293 195 F CB -0.078 38.925 39.000 0.005 0.000 1.013 195 F HN -0.140 nan 8.300 nan 0.000 0.486 196 R N -1.586 119.021 120.500 0.179 0.000 2.240 196 R HA 0.032 4.367 4.340 -0.008 0.000 0.203 196 R C 1.721 178.051 176.300 0.051 0.000 1.011 196 R CA 1.264 57.422 56.100 0.098 0.000 1.007 196 R CB -0.295 30.050 30.300 0.075 0.000 0.911 196 R HN 0.173 nan 8.270 nan 0.000 0.468 197 T N 0.408 114.982 114.554 0.033 0.000 3.087 197 T HA 0.076 4.421 4.350 -0.008 0.000 0.237 197 T C 0.637 175.327 174.700 -0.017 0.000 0.990 197 T CA 0.174 62.278 62.100 0.007 0.000 1.160 197 T CB 0.313 69.186 68.868 0.007 0.000 0.923 197 T HN 0.061 nan 8.240 nan 0.000 0.442 198 V N 2.348 122.236 119.914 -0.044 0.000 2.843 198 V HA 0.392 4.507 4.120 -0.008 0.000 0.305 198 V C 1.652 177.713 176.094 -0.055 0.000 1.065 198 V CA -0.495 61.767 62.300 -0.063 0.000 1.116 198 V CB 0.780 32.538 31.823 -0.107 0.000 0.968 198 V HN 0.196 nan 8.190 nan 0.000 0.487 199 R N 4.345 124.815 120.500 -0.050 0.000 2.119 199 R HA -0.163 4.172 4.340 -0.008 0.000 0.246 199 R C 2.057 178.324 176.300 -0.056 0.000 1.146 199 R CA 2.509 58.581 56.100 -0.047 0.000 0.962 199 R CB -1.405 28.868 30.300 -0.044 0.000 0.863 199 R HN 1.047 nan 8.270 nan 0.000 0.442 200 A N 0.064 122.841 122.820 -0.072 0.000 1.940 200 A HA -0.076 4.239 4.320 -0.008 0.000 0.219 200 A C 2.409 179.954 177.584 -0.064 0.000 1.176 200 A CA 2.036 54.027 52.037 -0.076 0.000 0.631 200 A CB -1.060 17.880 19.000 -0.100 0.000 0.814 200 A HN 0.528 nan 8.150 nan 0.000 0.446 201 A N -0.324 122.457 122.820 -0.064 0.000 1.902 201 A HA -0.165 4.150 4.320 -0.008 0.000 0.217 201 A C 2.138 179.719 177.584 -0.006 0.000 1.181 201 A CA 1.993 54.019 52.037 -0.019 0.000 0.623 201 A CB -0.432 18.572 19.000 0.007 0.000 0.818 201 A HN 0.568 nan 8.150 nan 0.000 0.443 202 K N -0.192 120.196 120.400 -0.020 0.000 2.057 202 K HA -0.186 4.129 4.320 -0.008 0.000 0.206 202 K C 2.114 178.691 176.600 -0.039 0.000 1.050 202 K CA 1.459 57.734 56.287 -0.020 0.000 0.935 202 K CB -0.186 32.300 32.500 -0.023 0.000 0.715 202 K HN 0.594 nan 8.250 nan 0.000 0.439 203 E N 0.997 121.164 120.200 -0.055 0.000 2.070 203 E HA -0.238 4.107 4.350 -0.008 0.000 0.197 203 E C 1.961 178.488 176.600 -0.121 0.000 1.004 203 E CA 1.689 58.036 56.400 -0.088 0.000 0.805 203 E CB -0.188 29.460 29.700 -0.087 0.000 0.744 203 E HN 0.417 nan 8.360 nan 0.000 0.451 204 I N 0.690 121.217 120.570 -0.072 0.000 2.208 204 I HA -0.293 3.872 4.170 -0.008 0.000 0.245 204 I C 2.759 178.861 176.117 -0.024 0.000 1.097 204 I CA 1.290 62.567 61.300 -0.038 0.000 1.363 204 I CB -0.266 37.796 38.000 0.103 0.000 1.051 204 I HN 0.085 nan 8.210 nan 0.000 0.413 205 R N 0.544 121.041 120.500 -0.006 0.000 2.092 205 R HA -0.139 4.196 4.340 -0.008 0.000 0.231 205 R C 2.081 178.365 176.300 -0.028 0.000 1.119 205 R CA 1.186 57.290 56.100 0.007 0.000 0.970 205 R CB -0.371 29.936 30.300 0.013 0.000 0.864 205 R HN 0.476 nan 8.270 nan 0.000 0.440 206 E N 0.993 121.154 120.200 -0.064 0.000 2.110 206 E HA -0.132 4.213 4.350 -0.008 0.000 0.193 206 E C 1.877 178.406 176.600 -0.119 0.000 0.988 206 E CA 0.831 57.184 56.400 -0.078 0.000 0.804 206 E CB -0.062 29.586 29.700 -0.086 0.000 0.745 206 E HN 0.267 nan 8.360 nan 0.000 0.458 207 L N -0.425 120.661 121.223 -0.229 0.000 2.549 207 L HA -0.045 4.290 4.340 -0.008 0.000 0.229 207 L C 1.450 178.231 176.870 -0.148 0.000 1.158 207 L CA 0.720 55.336 54.840 -0.375 0.000 0.842 207 L CB -0.104 41.322 42.059 -1.056 0.000 0.952 207 L HN 0.365 nan 8.230 nan 0.000 0.452 208 G N -0.898 107.891 108.800 -0.019 0.000 2.159 208 G HA2 -0.193 3.762 3.960 -0.008 0.000 0.227 208 G HA3 -0.193 3.762 3.960 -0.008 0.000 0.227 208 G C 0.514 175.518 174.900 0.175 0.000 0.986 208 G CA -0.290 44.859 45.100 0.083 0.000 0.651 208 G HN 0.520 nan 8.290 nan 0.000 0.523 209 G N -0.536 108.419 108.800 0.259 0.000 2.539 209 G HA2 0.579 4.534 3.960 -0.008 0.000 0.258 209 G HA3 0.579 4.534 3.960 -0.008 0.000 0.258 209 G C -0.088 174.889 174.900 0.130 0.000 1.202 209 G CA -0.501 44.772 45.100 0.288 0.000 0.851 209 G HN 0.668 nan 8.290 nan 0.000 0.556 210 I N 0.510 121.131 120.570 0.084 0.000 2.389 210 I HA 0.260 4.425 4.170 -0.008 0.000 0.288 210 I C -0.545 175.599 176.117 0.046 0.000 0.999 210 I CA -0.746 60.584 61.300 0.051 0.000 1.129 210 I CB 2.250 40.267 38.000 0.028 0.000 1.288 210 I HN 0.032 nan 8.210 nan 0.000 0.444 211 V N 5.301 125.248 119.914 0.055 0.000 2.384 211 V HA 0.528 4.643 4.120 -0.008 0.000 0.287 211 V C -0.054 176.061 176.094 0.035 0.000 1.020 211 V CA -0.266 62.076 62.300 0.070 0.000 0.850 211 V CB 1.594 33.493 31.823 0.126 0.000 0.987 211 V HN 0.766 nan 8.190 nan 0.000 0.436 212 T N 3.797 118.345 114.554 -0.010 0.000 2.900 212 T HA 0.688 5.033 4.350 -0.008 0.000 0.295 212 T C -0.651 173.942 174.700 -0.178 0.000 1.044 212 T CA -0.578 61.485 62.100 -0.062 0.000 0.995 212 T CB 2.103 70.948 68.868 -0.038 0.000 1.072 212 T HN 0.332 nan 8.240 nan 0.000 0.473 213 V N 3.147 122.911 119.914 -0.250 0.000 2.487 213 V HA 0.525 4.640 4.120 -0.008 0.000 0.298 213 V C -0.450 175.497 176.094 -0.246 0.000 1.028 213 V CA -0.951 61.098 62.300 -0.418 0.000 0.860 213 V CB 1.424 32.866 31.823 -0.635 0.000 0.991 213 V HN 0.713 nan 8.190 nan 0.000 0.427 214 L N 3.643 124.741 121.223 -0.208 0.000 2.309 214 L HA 0.838 5.173 4.340 -0.008 0.000 0.282 214 L C 0.352 177.104 176.870 -0.195 0.000 1.036 214 L CA -0.579 54.138 54.840 -0.204 0.000 0.806 214 L CB 1.680 43.601 42.059 -0.231 0.000 1.220 214 L HN 0.760 nan 8.230 nan 0.000 0.429 215 A N 3.604 126.306 122.820 -0.197 0.000 2.293 215 A HA 0.621 4.936 4.320 -0.008 0.000 0.312 215 A C -0.572 176.901 177.584 -0.185 0.000 1.309 215 A CA -0.444 51.506 52.037 -0.146 0.000 0.839 215 A CB 0.795 19.733 19.000 -0.104 0.000 1.155 215 A HN 0.412 nan 8.150 nan 0.000 0.501 216 V N 3.044 122.851 119.914 -0.177 0.000 2.348 216 V HA 0.685 4.800 4.120 -0.008 0.000 0.270 216 V C 0.831 176.860 176.094 -0.108 0.000 1.037 216 V CA 0.435 62.613 62.300 -0.203 0.000 0.872 216 V CB 0.716 32.410 31.823 -0.215 0.000 1.002 216 V HN 1.058 nan 8.190 nan 0.000 0.464 217 G N 0.000 108.742 108.800 -0.097 0.000 5.446 217 G HA2 0.000 3.955 3.960 -0.008 0.000 0.244 217 G HA3 0.000 3.955 3.960 -0.008 0.000 0.244 217 G CA 0.000 45.065 45.100 -0.058 0.000 0.502 217 G HN 0.000 nan 8.290 nan 0.000 0.925