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 1w77_1_A DATA FIRST_RESID 75 DATA SEQUENCE MEKSVSVILL AGGXXXXXXX SMPKQYIPLL GQPIALYSFF TFSRMPEVKE DATA SEQUENCE IVVVCDPFFR DIFEEYEESI DVDLRFAIPG KERQDSVYSG LQEIDVNSEL DATA SEQUENCE VCIHDSARPL VNTEDVEKVL KDGSAVGAAV LGVPAKATIK EVNSDSLVVX DATA SEQUENCE XXXXXTLWEM QTPQVIKPEL LKKGFELVKS EGLEVTXDVS IVEYLKHPVY DATA SEQUENCE VSQGSYTNIK VTTPDDLLLA ERILSE 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 75 M HA 0.000 nan 4.480 nan 0.000 0.227 75 M C 0.000 176.292 176.300 -0.013 0.000 1.140 75 M CA 0.000 55.292 55.300 -0.013 0.000 0.988 75 M CB 0.000 32.591 32.600 -0.015 0.000 1.302 76 E N 2.136 122.329 120.200 -0.011 0.000 2.277 76 E HA 0.477 4.827 4.350 -0.000 0.000 0.274 76 E C -0.290 176.302 176.600 -0.013 0.000 1.022 76 E CA -0.333 56.061 56.400 -0.011 0.000 0.853 76 E CB 0.892 30.587 29.700 -0.008 0.000 1.086 76 E HN 0.494 nan 8.360 nan 0.000 0.397 77 K N 0.855 121.247 120.400 -0.014 0.000 3.156 77 K HA -0.192 4.128 4.320 -0.000 0.000 0.266 77 K C 0.267 176.853 176.600 -0.023 0.000 0.966 77 K CA 1.072 57.349 56.287 -0.018 0.000 0.719 77 K CB -1.634 30.857 32.500 -0.015 0.000 1.333 77 K HN 0.450 nan 8.250 nan 0.000 0.468 78 S N -2.752 112.933 115.700 -0.025 0.000 2.523 78 S HA 0.236 4.706 4.470 -0.000 0.000 0.217 78 S C 0.465 175.043 174.600 -0.037 0.000 0.996 78 S CA -0.264 57.919 58.200 -0.028 0.000 0.921 78 S CB 0.692 63.878 63.200 -0.023 0.000 0.829 78 S HN 0.012 nan 8.310 nan 0.000 0.495 79 V N 2.515 122.402 119.914 -0.045 0.000 2.459 79 V HA 0.532 4.652 4.120 -0.000 0.000 0.295 79 V C -0.301 175.744 176.094 -0.082 0.000 1.029 79 V CA -0.627 61.634 62.300 -0.065 0.000 0.874 79 V CB 1.566 33.347 31.823 -0.070 0.000 0.985 79 V HN 0.336 nan 8.190 nan 0.000 0.438 80 S N 3.608 119.254 115.700 -0.091 0.000 2.457 80 S HA 0.545 5.015 4.470 -0.000 0.000 0.289 80 S C -0.168 174.341 174.600 -0.153 0.000 1.163 80 S CA -0.527 57.609 58.200 -0.107 0.000 1.078 80 S CB 1.532 64.680 63.200 -0.087 0.000 0.987 80 S HN 0.470 nan 8.310 nan 0.000 0.482 81 V N 4.573 124.369 119.914 -0.197 0.000 2.509 81 V HA 0.372 4.492 4.120 -0.000 0.000 0.284 81 V C -0.033 175.952 176.094 -0.181 0.000 1.047 81 V CA -0.446 61.684 62.300 -0.283 0.000 0.952 81 V CB 0.912 32.459 31.823 -0.461 0.000 0.988 81 V HN 0.769 nan 8.190 nan 0.000 0.469 82 I N 5.682 126.161 120.570 -0.151 0.000 2.354 82 I HA 0.352 4.521 4.170 -0.000 0.000 0.286 82 I C -0.646 175.442 176.117 -0.049 0.000 1.007 82 I CA -0.413 60.836 61.300 -0.085 0.000 1.167 82 I CB 1.475 39.445 38.000 -0.050 0.000 1.320 82 I HN 0.435 nan 8.210 nan 0.000 0.458 83 L N 8.374 129.580 121.223 -0.027 0.000 2.296 83 L HA 0.545 4.885 4.340 -0.000 0.000 0.286 83 L C -1.079 175.803 176.870 0.021 0.000 1.023 83 L CA -0.121 54.752 54.840 0.054 0.000 0.812 83 L CB 1.135 43.274 42.059 0.134 0.000 1.223 83 L HN 0.432 nan 8.230 nan 0.000 0.421 84 L N 6.355 127.595 121.223 0.028 0.000 2.257 84 L HA 0.665 5.005 4.340 -0.000 0.000 0.290 84 L C 0.525 177.390 176.870 -0.008 0.000 1.044 84 L CA -0.069 54.773 54.840 0.004 0.000 0.810 84 L CB 1.400 43.457 42.059 -0.004 0.000 1.193 84 L HN 0.879 nan 8.230 nan 0.000 0.425 85 A N 2.662 125.486 122.820 0.008 0.000 2.568 85 A HA 0.533 4.853 4.320 -0.000 0.000 0.287 85 A C 0.574 178.188 177.584 0.051 0.000 0.967 85 A CA 0.055 52.090 52.037 -0.003 0.000 1.004 85 A CB 0.185 19.225 19.000 0.067 0.000 1.233 85 A HN 0.713 nan 8.150 nan 0.000 0.513 86 G N -0.454 108.379 108.800 0.055 0.000 2.509 86 G HA2 0.546 4.506 3.960 -0.000 0.000 0.269 86 G HA3 0.546 4.506 3.960 -0.000 0.000 0.269 86 G C 0.415 175.359 174.900 0.074 0.000 1.416 86 G CA 0.025 45.182 45.100 0.095 0.000 1.052 86 G HN 0.800 nan 8.290 nan 0.000 0.542 96 M N 4.746 124.399 119.600 0.088 0.000 2.188 96 M HA 0.445 4.925 4.480 -0.000 0.000 0.354 96 M C -2.701 173.678 176.300 0.131 0.000 1.342 96 M CA -1.800 53.584 55.300 0.140 0.000 1.117 96 M CB 0.595 33.288 32.600 0.156 0.000 1.670 96 M HN 0.030 nan 8.290 nan 0.000 0.466 97 P HA -0.034 nan 4.420 nan 0.000 0.258 97 P C 0.029 177.335 177.300 0.009 0.000 1.172 97 P CA 0.102 63.255 63.100 0.087 0.000 0.762 97 P CB 0.323 32.079 31.700 0.093 0.000 0.764 98 K N 3.242 123.617 120.400 -0.041 0.000 2.127 98 K HA -0.201 4.118 4.320 -0.000 0.000 0.208 98 K C 1.580 178.097 176.600 -0.138 0.000 1.047 98 K CA 1.559 57.810 56.287 -0.060 0.000 0.927 98 K CB -0.276 32.192 32.500 -0.054 0.000 0.716 98 K HN 0.621 nan 8.250 nan 0.000 0.450 99 Q N -0.582 119.031 119.800 -0.313 0.000 2.387 99 Q HA -0.089 4.251 4.340 -0.000 0.000 0.211 99 Q C 0.338 175.875 176.000 -0.771 0.000 0.952 99 Q CA 0.850 56.360 55.803 -0.489 0.000 0.957 99 Q CB -0.109 28.288 28.738 -0.568 0.000 1.002 99 Q HN 0.481 nan 8.270 nan 0.000 0.502 100 Y N -0.616 119.658 120.300 -0.044 0.000 2.425 100 Y HA 0.234 4.784 4.550 -0.000 0.000 0.261 100 Y C 0.478 176.408 175.900 0.051 0.000 1.084 100 Y CA -1.170 56.928 58.100 -0.003 0.000 1.248 100 Y CB 0.711 39.154 38.460 -0.029 0.000 1.270 100 Y HN -0.025 nan 8.280 nan 0.000 0.524 101 I N 5.230 125.887 120.570 0.144 0.000 3.114 101 I HA -0.114 4.056 4.170 -0.000 0.000 0.320 101 I C -2.176 174.007 176.117 0.110 0.000 1.230 101 I CA -2.567 58.797 61.300 0.106 0.000 1.440 101 I CB -0.626 37.407 38.000 0.056 0.000 1.334 101 I HN -0.006 nan 8.210 nan 0.000 0.532 102 P HA 0.252 nan 4.420 nan 0.000 0.282 102 P C -0.816 176.562 177.300 0.129 0.000 1.249 102 P CA -0.647 62.536 63.100 0.139 0.000 0.806 102 P CB 1.690 33.464 31.700 0.124 0.000 0.984 103 L N 5.811 127.151 121.223 0.195 0.000 2.319 103 L HA 0.306 4.646 4.340 -0.000 0.000 0.281 103 L C 1.168 178.173 176.870 0.224 0.000 1.005 103 L CA -0.440 54.493 54.840 0.155 0.000 0.828 103 L CB 0.389 42.465 42.059 0.029 0.000 1.227 103 L HN 0.585 nan 8.230 nan 0.000 0.415 104 L N 3.768 125.071 121.223 0.134 0.000 3.640 104 L HA -0.356 3.983 4.340 -0.000 0.000 0.053 104 L C 0.962 177.905 176.870 0.123 0.000 4.284 104 L CA 2.114 57.030 54.840 0.127 0.000 0.728 104 L CB -1.372 40.781 42.059 0.156 0.000 3.467 104 L HN 0.734 nan 8.230 nan 0.000 0.808 105 G N -0.225 108.661 108.800 0.142 0.000 2.739 105 G HA2 0.290 4.250 3.960 -0.000 0.000 0.200 105 G HA3 0.290 4.250 3.960 -0.000 0.000 0.200 105 G C 0.148 175.110 174.900 0.104 0.000 1.069 105 G CA 0.533 45.694 45.100 0.101 0.000 0.768 105 G HN 0.835 nan 8.290 nan 0.000 0.565 106 Q N 0.762 120.636 119.800 0.123 0.000 2.348 106 Q HA 0.617 4.957 4.340 -0.000 0.000 0.271 106 Q C -2.974 173.125 176.000 0.165 0.000 1.067 106 Q CA -2.546 53.314 55.803 0.095 0.000 0.839 106 Q CB 2.625 31.357 28.738 -0.010 0.000 1.354 106 Q HN -0.079 nan 8.270 nan 0.000 0.447 107 P HA -0.056 nan 4.420 nan 0.000 0.268 107 P C 0.477 177.894 177.300 0.195 0.000 1.208 107 P CA -0.255 62.957 63.100 0.186 0.000 0.777 107 P CB 0.665 32.507 31.700 0.238 0.000 0.875 108 I N 1.908 122.566 120.570 0.145 0.000 2.286 108 I HA -0.185 3.984 4.170 -0.000 0.000 0.248 108 I C 2.246 178.457 176.117 0.157 0.000 1.115 108 I CA 1.452 62.837 61.300 0.143 0.000 1.392 108 I CB -1.899 36.105 38.000 0.006 0.000 1.065 108 I HN 0.366 nan 8.210 nan 0.000 0.418 109 A N -0.374 122.487 122.820 0.069 0.000 2.248 109 A HA -0.112 4.208 4.320 -0.000 0.000 0.210 109 A C 2.061 179.788 177.584 0.238 0.000 1.174 109 A CA 0.890 53.021 52.037 0.158 0.000 0.750 109 A CB -0.402 18.732 19.000 0.224 0.000 0.780 109 A HN 0.323 nan 8.150 nan 0.000 0.478 110 L N -2.675 118.637 121.223 0.149 0.000 2.425 110 L HA 0.217 4.557 4.340 -0.000 0.000 0.215 110 L C 1.955 178.850 176.870 0.042 0.000 1.065 110 L CA 1.109 55.922 54.840 -0.045 0.000 0.842 110 L CB -1.025 40.924 42.059 -0.184 0.000 1.033 110 L HN 0.472 nan 8.230 nan 0.000 0.474 111 Y N 0.233 120.582 120.300 0.081 0.000 2.049 111 Y HA -0.330 4.220 4.550 -0.000 0.000 0.277 111 Y C 3.003 178.924 175.900 0.034 0.000 1.143 111 Y CA 2.472 60.626 58.100 0.090 0.000 1.115 111 Y CB -0.905 37.590 38.460 0.058 0.000 0.975 111 Y HN 0.330 nan 8.280 nan 0.000 0.487 112 S N -0.116 115.701 115.700 0.196 0.000 2.370 112 S HA -0.318 4.152 4.470 -0.000 0.000 0.226 112 S C 1.977 176.524 174.600 -0.089 0.000 1.033 112 S CA 1.412 59.576 58.200 -0.059 0.000 1.011 112 S CB -1.429 61.875 63.200 0.173 0.000 0.852 112 S HN 0.452 nan 8.310 nan 0.000 0.457 113 F N 1.436 121.399 119.950 0.023 0.000 2.154 113 F HA 0.004 4.531 4.527 -0.000 0.000 0.301 113 F C 1.756 177.551 175.800 -0.009 0.000 1.087 113 F CA 1.434 59.461 58.000 0.045 0.000 1.274 113 F CB -0.422 38.576 39.000 -0.003 0.000 1.009 113 F HN 0.261 nan 8.300 nan 0.000 0.485 114 F N -0.835 119.104 119.950 -0.018 0.000 2.416 114 F HA -0.108 4.419 4.527 -0.000 0.000 0.296 114 F C 2.328 178.009 175.800 -0.199 0.000 1.099 114 F CA 0.834 58.736 58.000 -0.163 0.000 1.427 114 F CB -0.569 38.370 39.000 -0.102 0.000 1.079 114 F HN -0.189 nan 8.300 nan 0.000 0.536 115 T N 0.534 115.045 114.554 -0.072 0.000 2.684 115 T HA -0.223 4.126 4.350 -0.000 0.000 0.267 115 T C 1.611 176.176 174.700 -0.225 0.000 1.036 115 T CA 1.663 63.627 62.100 -0.227 0.000 1.148 115 T CB -0.626 67.981 68.868 -0.435 0.000 0.863 115 T HN 0.174 nan 8.240 nan 0.000 0.436 116 F N 1.686 121.581 119.950 -0.092 0.000 2.206 116 F HA -0.077 4.449 4.527 -0.000 0.000 0.298 116 F C 2.950 178.668 175.800 -0.137 0.000 1.090 116 F CA 0.768 58.695 58.000 -0.121 0.000 1.323 116 F CB -0.503 38.413 39.000 -0.141 0.000 1.028 116 F HN 0.189 nan 8.300 nan 0.000 0.492 117 S N 0.846 116.527 115.700 -0.030 0.000 2.400 117 S HA -0.213 4.257 4.470 -0.000 0.000 0.232 117 S C 1.850 176.437 174.600 -0.021 0.000 1.025 117 S CA 0.997 59.149 58.200 -0.080 0.000 0.993 117 S CB -0.561 62.555 63.200 -0.140 0.000 0.808 117 S HN 0.408 nan 8.310 nan 0.000 0.478 118 R N 0.183 120.676 120.500 -0.013 0.000 2.275 118 R HA 0.285 4.625 4.340 -0.000 0.000 0.199 118 R C 0.240 176.537 176.300 -0.004 0.000 0.989 118 R CA 0.316 56.406 56.100 -0.016 0.000 1.016 118 R CB -0.204 30.078 30.300 -0.030 0.000 0.918 118 R HN 0.484 nan 8.270 nan 0.000 0.473 119 M N 1.570 121.179 119.600 0.015 0.000 2.162 119 M HA 0.152 4.632 4.480 -0.000 0.000 0.356 119 M C -1.734 174.574 176.300 0.014 0.000 1.303 119 M CA -1.853 53.461 55.300 0.022 0.000 1.116 119 M CB 1.138 33.773 32.600 0.059 0.000 1.632 119 M HN -0.267 nan 8.290 nan 0.000 0.469 120 P HA -0.115 nan 4.420 nan 0.000 0.220 120 P C 0.534 177.833 177.300 -0.002 0.000 1.148 120 P CA 1.155 64.255 63.100 -0.000 0.000 0.803 120 P CB 0.164 31.863 31.700 -0.002 0.000 0.782 121 E N -0.868 119.333 120.200 0.002 0.000 2.267 121 E HA -0.078 4.272 4.350 -0.000 0.000 0.197 121 E C 0.414 177.007 176.600 -0.012 0.000 0.998 121 E CA 0.592 56.990 56.400 -0.004 0.000 0.830 121 E CB -0.540 29.160 29.700 0.001 0.000 0.751 121 E HN 0.079 nan 8.360 nan 0.000 0.491 122 V N 1.471 121.381 119.914 -0.007 0.000 2.385 122 V HA 0.059 4.179 4.120 -0.000 0.000 0.269 122 V C 1.133 177.209 176.094 -0.030 0.000 1.043 122 V CA -0.105 62.180 62.300 -0.024 0.000 0.906 122 V CB 1.508 33.327 31.823 -0.006 0.000 0.995 122 V HN 0.075 nan 8.190 nan 0.000 0.467 123 K N 4.379 124.754 120.400 -0.041 0.000 2.128 123 K HA 0.114 4.434 4.320 -0.000 0.000 0.202 123 K C 0.597 177.174 176.600 -0.039 0.000 1.050 123 K CA 0.797 57.063 56.287 -0.034 0.000 0.966 123 K CB 0.400 32.880 32.500 -0.035 0.000 0.759 123 K HN 0.858 nan 8.250 nan 0.000 0.454 124 E N -0.069 120.098 120.200 -0.056 0.000 2.390 124 E HA 0.244 4.594 4.350 -0.000 0.000 0.280 124 E C -1.331 175.218 176.600 -0.085 0.000 0.992 124 E CA -0.815 55.549 56.400 -0.061 0.000 0.790 124 E CB 1.280 30.945 29.700 -0.058 0.000 1.248 124 E HN 0.053 nan 8.360 nan 0.000 0.447 125 I N 2.119 122.638 120.570 -0.085 0.000 2.378 125 I HA 0.287 4.456 4.170 -0.000 0.000 0.291 125 I C -0.670 175.367 176.117 -0.134 0.000 0.992 125 I CA -1.262 59.981 61.300 -0.094 0.000 1.154 125 I CB 2.019 39.996 38.000 -0.038 0.000 1.315 125 I HN 0.347 nan 8.210 nan 0.000 0.448 126 V N 7.503 127.332 119.914 -0.141 0.000 2.318 126 V HA 0.232 4.352 4.120 -0.000 0.000 0.271 126 V C 0.219 176.207 176.094 -0.176 0.000 1.030 126 V CA -0.589 61.609 62.300 -0.169 0.000 0.844 126 V CB 1.271 33.023 31.823 -0.117 0.000 1.015 126 V HN 0.387 nan 8.190 nan 0.000 0.460 127 V N 5.954 125.687 119.914 -0.301 0.000 2.546 127 V HA 0.334 4.454 4.120 -0.000 0.000 0.284 127 V C 0.112 176.151 176.094 -0.091 0.000 1.050 127 V CA -0.325 61.799 62.300 -0.294 0.000 0.981 127 V CB 1.862 33.297 31.823 -0.647 0.000 0.990 127 V HN 0.594 nan 8.190 nan 0.000 0.474 128 V N 4.799 124.685 119.914 -0.048 0.000 2.326 128 V HA 0.556 4.676 4.120 -0.000 0.000 0.281 128 V C -0.178 175.968 176.094 0.086 0.000 1.015 128 V CA -0.393 61.931 62.300 0.040 0.000 0.823 128 V CB 0.907 32.748 31.823 0.030 0.000 1.009 128 V HN 1.132 nan 8.190 nan 0.000 0.436 129 C N 1.462 120.855 119.300 0.156 0.000 3.171 129 C HA 0.654 5.114 4.460 -0.000 0.000 0.336 129 C C -0.506 174.632 174.990 0.247 0.000 1.198 129 C CA -1.031 58.131 59.018 0.239 0.000 1.319 129 C CB 1.292 29.234 27.740 0.336 0.000 1.682 129 C HN 0.842 nan 8.230 nan 0.000 0.497 130 D N 3.378 123.966 120.400 0.313 0.000 2.451 130 D HA 0.216 4.856 4.640 -0.000 0.000 0.254 130 D C -1.053 175.427 176.300 0.300 0.000 1.204 130 D CA -0.809 53.378 54.000 0.312 0.000 0.896 130 D CB 0.789 41.823 40.800 0.390 0.000 1.136 130 D HN 0.400 nan 8.370 nan 0.000 0.499 131 P HA -0.258 nan 4.420 nan 0.000 0.222 131 P C 1.320 178.612 177.300 -0.014 0.000 1.157 131 P CA 1.203 64.310 63.100 0.012 0.000 0.905 131 P CB -0.246 31.442 31.700 -0.020 0.000 0.792 132 F N -1.111 118.758 119.950 -0.135 0.000 2.158 132 F HA -0.253 4.273 4.527 -0.000 0.000 0.299 132 F C 1.536 177.017 175.800 -0.533 0.000 1.060 132 F CA 1.622 59.411 58.000 -0.351 0.000 1.284 132 F CB -0.717 37.995 39.000 -0.479 0.000 1.035 132 F HN -0.136 nan 8.300 nan 0.000 0.496 133 F N -0.729 119.203 119.950 -0.029 0.000 2.727 133 F HA 0.239 4.766 4.527 -0.000 0.000 0.302 133 F C 2.037 177.803 175.800 -0.056 0.000 1.097 133 F CA -0.112 57.783 58.000 -0.174 0.000 1.330 133 F CB -0.442 38.429 39.000 -0.215 0.000 1.084 133 F HN -0.283 nan 8.300 nan 0.000 0.578 134 R N 0.666 121.175 120.500 0.015 0.000 2.133 134 R HA -0.203 4.137 4.340 -0.000 0.000 0.247 134 R C 1.555 177.855 176.300 -0.000 0.000 1.151 134 R CA 1.943 57.984 56.100 -0.098 0.000 0.971 134 R CB -0.350 29.666 30.300 -0.472 0.000 0.866 134 R HN 0.174 nan 8.270 nan 0.000 0.447 135 D N 0.366 120.682 120.400 -0.140 0.000 2.123 135 D HA -0.151 4.489 4.640 -0.000 0.000 0.196 135 D C 1.722 177.941 176.300 -0.134 0.000 0.992 135 D CA 1.025 54.934 54.000 -0.151 0.000 0.833 135 D CB -0.200 40.448 40.800 -0.253 0.000 0.954 135 D HN 0.224 nan 8.370 nan 0.000 0.455 136 I N -0.153 120.291 120.570 -0.209 0.000 2.462 136 I HA -0.319 3.851 4.170 -0.000 0.000 0.259 136 I C 1.477 177.255 176.117 -0.564 0.000 1.156 136 I CA 1.049 62.115 61.300 -0.390 0.000 1.417 136 I CB -0.158 37.526 38.000 -0.528 0.000 1.088 136 I HN -0.009 nan 8.210 nan 0.000 0.442 137 F N -0.421 119.540 119.950 0.019 0.000 2.480 137 F HA 0.060 4.587 4.527 -0.000 0.000 0.280 137 F C 2.385 178.277 175.800 0.153 0.000 1.002 137 F CA 0.047 58.035 58.000 -0.020 0.000 1.325 137 F CB -0.497 38.479 39.000 -0.040 0.000 1.134 137 F HN -0.196 nan 8.300 nan 0.000 0.646 138 E N 1.041 121.469 120.200 0.379 0.000 2.401 138 E HA -0.228 4.122 4.350 -0.000 0.000 0.199 138 E C 1.597 178.268 176.600 0.118 0.000 1.023 138 E CA 0.721 57.290 56.400 0.281 0.000 0.859 138 E CB -0.351 29.476 29.700 0.211 0.000 0.780 138 E HN 0.559 nan 8.360 nan 0.000 0.523 139 E N -0.429 119.758 120.200 -0.021 0.000 2.516 139 E HA -0.136 4.213 4.350 -0.000 0.000 0.199 139 E C 0.153 176.463 176.600 -0.484 0.000 1.069 139 E CA 0.428 56.655 56.400 -0.288 0.000 0.876 139 E CB 0.193 29.614 29.700 -0.464 0.000 0.843 139 E HN 0.320 nan 8.360 nan 0.000 0.530 140 Y N -1.073 119.352 120.300 0.209 0.000 2.717 140 Y HA 0.195 4.745 4.550 -0.000 0.000 0.250 140 Y C 1.365 177.445 175.900 0.300 0.000 1.149 140 Y CA -0.427 57.851 58.100 0.297 0.000 1.211 140 Y CB 0.473 39.249 38.460 0.527 0.000 1.289 140 Y HN 0.035 nan 8.280 nan 0.000 0.552 141 E N 1.069 121.470 120.200 0.334 0.000 2.267 141 E HA -0.209 4.141 4.350 -0.000 0.000 0.197 141 E C 1.313 178.034 176.600 0.202 0.000 0.998 141 E CA 1.453 58.019 56.400 0.276 0.000 0.830 141 E CB 0.321 30.150 29.700 0.216 0.000 0.751 141 E HN 0.350 nan 8.360 nan 0.000 0.491 142 E N -0.542 119.764 120.200 0.176 0.000 2.413 142 E HA 0.043 4.393 4.350 -0.000 0.000 0.203 142 E C 0.828 177.500 176.600 0.119 0.000 0.957 142 E CA 0.357 56.829 56.400 0.120 0.000 0.950 142 E CB 0.818 30.567 29.700 0.083 0.000 0.957 142 E HN 0.102 nan 8.360 nan 0.000 0.497 143 S N 0.765 116.565 115.700 0.167 0.000 2.699 143 S HA 0.361 4.831 4.470 -0.000 0.000 0.251 143 S C 0.558 175.239 174.600 0.135 0.000 1.179 143 S CA -0.098 58.187 58.200 0.141 0.000 1.200 143 S CB -0.040 63.266 63.200 0.176 0.000 0.848 143 S HN 0.048 nan 8.310 nan 0.000 0.472 144 I N 1.203 121.849 120.570 0.125 0.000 2.649 144 I HA 0.191 4.360 4.170 -0.000 0.000 0.289 144 I C -1.024 175.132 176.117 0.066 0.000 1.222 144 I CA -0.260 61.108 61.300 0.113 0.000 1.046 144 I CB 2.400 40.515 38.000 0.192 0.000 1.272 144 I HN 0.083 nan 8.210 nan 0.000 0.425 145 D N 5.672 126.092 120.400 0.033 0.000 2.370 145 D HA 0.135 4.775 4.640 -0.000 0.000 0.230 145 D C 0.042 176.349 176.300 0.011 0.000 1.143 145 D CA 0.491 54.503 54.000 0.020 0.000 0.834 145 D CB 0.666 41.471 40.800 0.009 0.000 0.944 145 D HN 0.301 nan 8.370 nan 0.000 0.504 146 V N -2.510 117.410 119.914 0.010 0.000 3.074 146 V HA 0.471 4.591 4.120 -0.000 0.000 0.314 146 V C -0.456 175.644 176.094 0.011 0.000 1.117 146 V CA -1.140 61.158 62.300 -0.004 0.000 1.014 146 V CB 2.556 34.360 31.823 -0.032 0.000 1.057 146 V HN -0.258 nan 8.190 nan 0.000 0.438 147 D N 2.527 122.926 120.400 -0.001 0.000 2.348 147 D HA 0.439 5.079 4.640 -0.000 0.000 0.253 147 D C -0.275 176.020 176.300 -0.009 0.000 1.161 147 D CA 0.056 54.059 54.000 0.005 0.000 0.876 147 D CB 1.745 42.542 40.800 -0.005 0.000 1.160 147 D HN 0.492 nan 8.370 nan 0.000 0.459 148 L N 2.836 124.066 121.223 0.011 0.000 2.395 148 L HA 0.409 4.749 4.340 -0.000 0.000 0.269 148 L C 0.110 176.882 176.870 -0.164 0.000 1.133 148 L CA 0.225 55.032 54.840 -0.056 0.000 0.812 148 L CB 0.298 42.376 42.059 0.031 0.000 1.125 148 L HN 0.368 nan 8.230 nan 0.000 0.452 149 R N 2.520 122.790 120.500 -0.383 0.000 2.734 149 R HA 0.595 4.935 4.340 -0.000 0.000 0.271 149 R C -1.811 174.152 176.300 -0.562 0.000 1.021 149 R CA -0.666 55.249 56.100 -0.307 0.000 0.893 149 R CB 1.776 31.996 30.300 -0.133 0.000 1.244 149 R HN 0.484 nan 8.270 nan 0.000 0.464 150 F N 0.099 120.044 119.950 -0.007 0.000 2.601 150 F HA 0.799 5.326 4.527 -0.000 0.000 0.309 150 F C -0.404 175.385 175.800 -0.019 0.000 1.089 150 F CA -0.571 57.419 58.000 -0.017 0.000 0.940 150 F CB 2.630 41.631 39.000 0.002 0.000 1.273 150 F HN 0.617 nan 8.300 nan 0.000 0.450 151 A N 2.372 125.307 122.820 0.192 0.000 2.612 151 A HA 0.802 5.122 4.320 -0.000 0.000 0.293 151 A C -1.544 176.101 177.584 0.101 0.000 1.075 151 A CA -0.774 51.322 52.037 0.098 0.000 0.680 151 A CB 1.409 20.422 19.000 0.023 0.000 1.279 151 A HN 0.569 nan 8.150 nan 0.000 0.411 152 I N -0.204 120.409 120.570 0.072 0.000 2.499 152 I HA 0.498 4.667 4.170 -0.000 0.000 0.296 152 I C -2.542 173.615 176.117 0.068 0.000 0.992 152 I CA -2.392 58.954 61.300 0.076 0.000 1.297 152 I CB 0.244 38.282 38.000 0.063 0.000 1.410 152 I HN 0.245 nan 8.210 nan 0.000 0.507 153 P HA 0.271 nan 4.420 nan 0.000 0.271 153 P C 0.089 177.429 177.300 0.066 0.000 1.244 153 P CA -0.008 63.136 63.100 0.073 0.000 0.793 153 P CB 0.595 32.346 31.700 0.084 0.000 0.984 154 G N -1.591 107.248 108.800 0.066 0.000 3.140 154 G HA2 0.513 4.473 3.960 -0.000 0.000 0.271 154 G HA3 0.513 4.473 3.960 -0.000 0.000 0.271 154 G C 0.807 175.741 174.900 0.056 0.000 1.370 154 G CA -0.079 45.058 45.100 0.061 0.000 1.014 154 G HN 0.394 nan 8.290 nan 0.000 0.541 155 K N -1.027 119.403 120.400 0.049 0.000 2.057 155 K HA 0.135 4.455 4.320 -0.000 0.000 0.206 155 K C 0.959 177.586 176.600 0.045 0.000 1.050 155 K CA 1.507 57.819 56.287 0.043 0.000 0.935 155 K CB -0.442 32.078 32.500 0.035 0.000 0.715 155 K HN 0.526 nan 8.250 nan 0.000 0.439 156 E N -1.120 119.112 120.200 0.053 0.000 2.299 156 E HA 0.292 4.642 4.350 -0.000 0.000 0.265 156 E C 0.617 177.258 176.600 0.068 0.000 0.911 156 E CA -0.859 55.574 56.400 0.055 0.000 0.789 156 E CB 1.577 31.310 29.700 0.054 0.000 1.246 156 E HN 0.192 nan 8.360 nan 0.000 0.427 157 R N 1.310 121.846 120.500 0.061 0.000 2.153 157 R HA -0.226 4.114 4.340 -0.000 0.000 0.252 157 R C 1.655 178.019 176.300 0.108 0.000 1.158 157 R CA 2.070 58.211 56.100 0.067 0.000 0.975 157 R CB 0.047 30.375 30.300 0.047 0.000 0.871 157 R HN 0.526 nan 8.270 nan 0.000 0.450 158 Q N -0.460 119.423 119.800 0.138 0.000 2.311 158 Q HA -0.100 4.240 4.340 -0.000 0.000 0.203 158 Q C 0.878 177.057 176.000 0.299 0.000 0.954 158 Q CA 1.150 57.103 55.803 0.250 0.000 0.885 158 Q CB -0.019 28.860 28.738 0.236 0.000 0.963 158 Q HN 0.405 nan 8.270 nan 0.000 0.471 159 D N 1.259 121.762 120.400 0.173 0.000 2.162 159 D HA -0.022 4.618 4.640 -0.000 0.000 0.203 159 D C 1.812 178.184 176.300 0.119 0.000 0.967 159 D CA 1.066 55.142 54.000 0.126 0.000 0.840 159 D CB 0.243 41.092 40.800 0.082 0.000 0.972 159 D HN 0.213 nan 8.370 nan 0.000 0.482 160 S N 0.803 116.564 115.700 0.103 0.000 2.348 160 S HA -0.121 4.349 4.470 -0.000 0.000 0.221 160 S C 2.485 177.123 174.600 0.064 0.000 1.033 160 S CA 0.704 58.949 58.200 0.075 0.000 1.010 160 S CB -0.466 62.775 63.200 0.069 0.000 0.891 160 S HN 0.062 nan 8.310 nan 0.000 0.442 161 V N 0.869 120.849 119.914 0.109 0.000 2.250 161 V HA -0.291 3.829 4.120 -0.000 0.000 0.253 161 V C 2.015 178.119 176.094 0.017 0.000 1.065 161 V CA 2.391 64.767 62.300 0.127 0.000 1.039 161 V CB -0.862 31.144 31.823 0.304 0.000 0.647 161 V HN 0.550 nan 8.190 nan 0.000 0.446 162 Y N 0.492 120.648 120.300 -0.239 0.000 2.224 162 Y HA -0.227 4.323 4.550 -0.000 0.000 0.289 162 Y C 2.890 178.627 175.900 -0.272 0.000 1.146 162 Y CA 1.826 59.583 58.100 -0.572 0.000 1.182 162 Y CB -0.379 37.600 38.460 -0.801 0.000 0.983 162 Y HN 0.219 nan 8.280 nan 0.000 0.524 163 S N -0.358 115.280 115.700 -0.104 0.000 2.356 163 S HA -0.135 4.335 4.470 -0.000 0.000 0.223 163 S C 2.349 176.867 174.600 -0.136 0.000 1.032 163 S CA 1.392 59.527 58.200 -0.109 0.000 1.005 163 S CB -1.209 61.992 63.200 0.001 0.000 0.867 163 S HN 0.715 nan 8.310 nan 0.000 0.449 164 G N 2.079 110.824 108.800 -0.091 0.000 2.529 164 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.219 164 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.219 164 G C 1.358 176.174 174.900 -0.140 0.000 1.177 164 G CA 1.333 46.378 45.100 -0.091 0.000 0.773 164 G HN 0.517 nan 8.290 nan 0.000 0.573 165 L N 0.203 121.307 121.223 -0.198 0.000 2.129 165 L HA -0.075 4.264 4.340 -0.000 0.000 0.212 165 L C 2.685 179.396 176.870 -0.266 0.000 1.087 165 L CA 1.924 56.626 54.840 -0.229 0.000 0.757 165 L CB -0.536 41.345 42.059 -0.296 0.000 0.896 165 L HN 0.161 nan 8.230 nan 0.000 0.434 166 Q N -0.446 119.156 119.800 -0.330 0.000 2.297 166 Q HA -0.079 4.261 4.340 -0.000 0.000 0.204 166 Q C 1.822 177.729 176.000 -0.154 0.000 0.962 166 Q CA 1.047 56.684 55.803 -0.276 0.000 0.879 166 Q CB -0.053 28.510 28.738 -0.292 0.000 0.947 166 Q HN 0.546 nan 8.270 nan 0.000 0.462 167 E N -0.702 119.424 120.200 -0.124 0.000 2.472 167 E HA 0.111 4.461 4.350 -0.000 0.000 0.196 167 E C 0.175 176.730 176.600 -0.074 0.000 1.033 167 E CA -0.121 56.230 56.400 -0.080 0.000 0.886 167 E CB 0.534 30.199 29.700 -0.058 0.000 0.944 167 E HN 0.347 nan 8.360 nan 0.000 0.492 168 I N 2.430 122.949 120.570 -0.085 0.000 2.754 168 I HA -0.078 4.092 4.170 -0.000 0.000 0.285 168 I C 0.925 177.007 176.117 -0.058 0.000 1.166 168 I CA -0.200 61.056 61.300 -0.073 0.000 1.417 168 I CB 0.400 38.354 38.000 -0.077 0.000 1.382 168 I HN -0.155 nan 8.210 nan 0.000 0.588 169 D N 4.418 124.788 120.400 -0.050 0.000 2.583 169 D HA -0.088 4.552 4.640 -0.000 0.000 0.232 169 D C 1.159 177.438 176.300 -0.036 0.000 1.128 169 D CA 0.335 54.312 54.000 -0.038 0.000 0.859 169 D CB 1.112 41.892 40.800 -0.032 0.000 1.169 169 D HN 0.306 nan 8.370 nan 0.000 0.481 170 V N 4.291 124.187 119.914 -0.030 0.000 2.511 170 V HA -0.283 3.837 4.120 -0.000 0.000 0.257 170 V C 1.308 177.387 176.094 -0.026 0.000 1.088 170 V CA 1.926 64.209 62.300 -0.027 0.000 1.098 170 V CB -0.338 31.473 31.823 -0.021 0.000 0.674 170 V HN 0.566 nan 8.190 nan 0.000 0.470 171 N N -0.936 117.748 118.700 -0.025 0.000 2.299 171 N HA 0.114 4.854 4.740 -0.000 0.000 0.246 171 N C 0.129 175.624 175.510 -0.025 0.000 1.254 171 N CA 0.420 53.456 53.050 -0.022 0.000 0.879 171 N CB 0.673 39.149 38.487 -0.018 0.000 1.214 171 N HN 0.554 nan 8.380 nan 0.000 0.510 172 S N -0.180 115.502 115.700 -0.031 0.000 2.562 172 S HA 0.196 4.666 4.470 -0.000 0.000 0.281 172 S C 1.019 175.599 174.600 -0.032 0.000 1.333 172 S CA -0.189 57.990 58.200 -0.035 0.000 1.052 172 S CB 1.613 64.786 63.200 -0.044 0.000 0.884 172 S HN 0.073 nan 8.310 nan 0.000 0.506 173 E N 1.408 121.590 120.200 -0.032 0.000 2.340 173 E HA 0.243 4.593 4.350 -0.000 0.000 0.194 173 E C 0.027 176.607 176.600 -0.033 0.000 0.996 173 E CA 0.419 56.801 56.400 -0.029 0.000 0.869 173 E CB 0.100 29.785 29.700 -0.025 0.000 0.835 173 E HN 0.600 nan 8.360 nan 0.000 0.493 174 L N 1.091 122.291 121.223 -0.038 0.000 2.431 174 L HA 0.350 4.690 4.340 -0.000 0.000 0.266 174 L C -0.816 176.023 176.870 -0.051 0.000 0.978 174 L CA -0.945 53.870 54.840 -0.041 0.000 0.822 174 L CB 2.672 44.706 42.059 -0.042 0.000 1.310 174 L HN -0.266 nan 8.230 nan 0.000 0.409 175 V N 1.028 120.915 119.914 -0.046 0.000 2.427 175 V HA 0.277 4.397 4.120 -0.000 0.000 0.286 175 V C -0.200 175.856 176.094 -0.063 0.000 1.034 175 V CA -0.657 61.610 62.300 -0.055 0.000 0.893 175 V CB 1.637 33.441 31.823 -0.031 0.000 0.982 175 V HN 0.867 nan 8.190 nan 0.000 0.452 176 C N 7.564 126.797 119.300 -0.111 0.000 2.258 176 C HA 0.622 5.082 4.460 -0.000 0.000 0.321 176 C C -0.032 174.869 174.990 -0.148 0.000 1.168 176 C CA -0.571 58.360 59.018 -0.144 0.000 1.531 176 C CB -1.547 26.044 27.740 -0.247 0.000 2.095 176 C HN 0.808 nan 8.230 nan 0.000 0.449 177 I N 5.849 126.391 120.570 -0.048 0.000 2.325 177 I HA 0.354 4.523 4.170 -0.000 0.000 0.291 177 I C 0.047 176.208 176.117 0.075 0.000 1.019 177 I CA 0.226 61.526 61.300 -0.001 0.000 1.302 177 I CB 0.616 38.634 38.000 0.031 0.000 1.401 177 I HN 0.703 nan 8.210 nan 0.000 0.485 178 H N 4.188 123.243 119.070 -0.025 0.000 2.768 178 H HA 0.398 4.954 4.556 -0.000 0.000 0.371 178 H C -1.451 173.930 175.328 0.090 0.000 1.151 178 H CA -0.801 55.293 56.048 0.077 0.000 1.165 178 H CB 1.874 31.766 29.762 0.216 0.000 1.722 178 H HN 0.520 nan 8.280 nan 0.000 0.543 179 D N 1.817 121.849 120.400 -0.613 0.000 2.329 179 D HA 0.195 4.834 4.640 -0.000 0.000 0.232 179 D C 0.452 176.504 176.300 -0.414 0.000 1.088 179 D CA -0.110 53.664 54.000 -0.377 0.000 0.835 179 D CB 1.331 41.978 40.800 -0.254 0.000 1.078 179 D HN 0.530 nan 8.370 nan 0.000 0.495 180 S N 2.707 118.331 115.700 -0.126 0.000 2.409 180 S HA -0.270 4.200 4.470 -0.000 0.000 0.237 180 S C 1.743 176.316 174.600 -0.045 0.000 1.060 180 S CA 1.587 59.778 58.200 -0.015 0.000 1.052 180 S CB -0.201 62.963 63.200 -0.060 0.000 0.871 180 S HN 0.702 nan 8.310 nan 0.000 0.465 181 A N 0.665 123.422 122.820 -0.106 0.000 2.235 181 A HA 0.099 4.419 4.320 -0.000 0.000 0.208 181 A C 0.890 178.442 177.584 -0.054 0.000 1.172 181 A CA 0.155 52.141 52.037 -0.085 0.000 0.786 181 A CB -0.036 18.910 19.000 -0.090 0.000 0.804 181 A HN 0.343 nan 8.150 nan 0.000 0.479 182 R N 0.442 120.915 120.500 -0.045 0.000 2.423 182 R HA 0.206 4.546 4.340 -0.000 0.000 0.293 182 R C -2.208 174.196 176.300 0.173 0.000 1.196 182 R CA -1.513 54.613 56.100 0.044 0.000 1.262 182 R CB 1.025 31.355 30.300 0.049 0.000 1.116 182 R HN 0.242 nan 8.270 nan 0.000 0.566 183 P HA -0.012 nan 4.420 nan 0.000 0.235 183 P C 0.750 178.055 177.300 0.008 0.000 1.177 183 P CA 0.627 63.767 63.100 0.067 0.000 0.785 183 P CB 0.478 32.125 31.700 -0.088 0.000 0.885 184 L N -0.247 120.959 121.223 -0.029 0.000 2.629 184 L HA 0.161 4.500 4.340 -0.000 0.000 0.230 184 L C 1.043 177.908 176.870 -0.008 0.000 1.151 184 L CA -0.409 54.405 54.840 -0.042 0.000 0.924 184 L CB 0.032 42.053 42.059 -0.064 0.000 1.137 184 L HN -0.199 nan 8.230 nan 0.000 0.457 185 V N 2.362 122.276 119.914 0.001 0.000 2.557 185 V HA -0.055 4.065 4.120 -0.000 0.000 0.301 185 V C 0.439 176.489 176.094 -0.072 0.000 1.026 185 V CA 0.071 62.354 62.300 -0.027 0.000 1.137 185 V CB 0.314 32.105 31.823 -0.053 0.000 0.917 185 V HN 0.384 nan 8.190 nan 0.000 0.484 186 N N 4.778 123.458 118.700 -0.034 0.000 2.518 186 N HA 0.146 4.885 4.740 -0.000 0.000 0.266 186 N C 1.209 176.690 175.510 -0.049 0.000 1.196 186 N CA 0.259 53.290 53.050 -0.032 0.000 0.947 186 N CB 1.515 39.998 38.487 -0.006 0.000 1.098 186 N HN 0.735 nan 8.380 nan 0.000 0.450 187 T N 2.046 116.568 114.554 -0.053 0.000 2.665 187 T HA -0.179 4.171 4.350 -0.000 0.000 0.268 187 T C 1.250 175.945 174.700 -0.008 0.000 1.035 187 T CA 1.580 63.654 62.100 -0.043 0.000 1.151 187 T CB -0.074 68.774 68.868 -0.035 0.000 0.862 187 T HN 0.557 nan 8.240 nan 0.000 0.438 188 E N 1.263 121.462 120.200 -0.002 0.000 2.130 188 E HA -0.142 4.208 4.350 -0.000 0.000 0.196 188 E C 2.036 178.648 176.600 0.020 0.000 0.998 188 E CA 1.323 57.729 56.400 0.010 0.000 0.806 188 E CB -0.222 29.484 29.700 0.010 0.000 0.738 188 E HN 0.443 nan 8.360 nan 0.000 0.459 189 D N -0.167 120.246 120.400 0.021 0.000 2.149 189 D HA -0.070 4.570 4.640 -0.000 0.000 0.201 189 D C 2.026 178.358 176.300 0.053 0.000 0.972 189 D CA 0.681 54.702 54.000 0.036 0.000 0.835 189 D CB -0.148 40.672 40.800 0.033 0.000 0.966 189 D HN 0.052 nan 8.370 nan 0.000 0.476 190 V N 1.931 121.877 119.914 0.052 0.000 2.295 190 V HA -0.205 3.915 4.120 -0.000 0.000 0.246 190 V C 2.402 178.542 176.094 0.076 0.000 1.049 190 V CA 1.481 63.840 62.300 0.099 0.000 1.024 190 V CB -0.410 31.499 31.823 0.143 0.000 0.648 190 V HN 0.152 nan 8.190 nan 0.000 0.447 191 E N 0.429 120.659 120.200 0.051 0.000 2.070 191 E HA -0.301 4.049 4.350 -0.000 0.000 0.197 191 E C 2.241 178.857 176.600 0.028 0.000 1.004 191 E CA 1.765 58.185 56.400 0.034 0.000 0.805 191 E CB -0.288 29.425 29.700 0.022 0.000 0.744 191 E HN 0.642 nan 8.360 nan 0.000 0.451 192 K N 1.023 121.443 120.400 0.033 0.000 2.057 192 K HA -0.104 4.215 4.320 -0.000 0.000 0.207 192 K C 2.192 178.814 176.600 0.036 0.000 1.049 192 K CA 1.184 57.490 56.287 0.033 0.000 0.931 192 K CB -0.113 32.416 32.500 0.049 0.000 0.714 192 K HN 0.002 nan 8.250 nan 0.000 0.440 193 V N 1.502 121.450 119.914 0.055 0.000 2.453 193 V HA -0.145 3.975 4.120 -0.000 0.000 0.247 193 V C 2.107 178.222 176.094 0.035 0.000 1.048 193 V CA 1.148 63.486 62.300 0.063 0.000 1.049 193 V CB -0.198 31.675 31.823 0.084 0.000 0.672 193 V HN 0.334 nan 8.190 nan 0.000 0.457 194 L N -0.102 121.138 121.223 0.029 0.000 2.013 194 L HA -0.205 4.135 4.340 -0.000 0.000 0.212 194 L C 2.814 179.676 176.870 -0.013 0.000 1.073 194 L CA 1.848 56.692 54.840 0.006 0.000 0.753 194 L CB -0.848 41.216 42.059 0.009 0.000 0.890 194 L HN 0.235 nan 8.230 nan 0.000 0.432 195 K N -0.009 120.381 120.400 -0.018 0.000 2.032 195 K HA -0.170 4.150 4.320 -0.000 0.000 0.209 195 K C 1.742 178.292 176.600 -0.083 0.000 1.048 195 K CA 1.462 57.723 56.287 -0.044 0.000 0.927 195 K CB -0.713 31.762 32.500 -0.042 0.000 0.712 195 K HN 0.349 nan 8.250 nan 0.000 0.441 196 D N -0.027 120.313 120.400 -0.099 0.000 2.144 196 D HA -0.088 4.552 4.640 -0.000 0.000 0.200 196 D C 1.950 178.179 176.300 -0.118 0.000 0.978 196 D CA 1.398 55.273 54.000 -0.208 0.000 0.833 196 D CB -0.343 40.344 40.800 -0.187 0.000 0.961 196 D HN 0.372 nan 8.370 nan 0.000 0.470 197 G N 0.241 109.020 108.800 -0.035 0.000 2.408 197 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.217 197 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.217 197 G C 1.697 176.584 174.900 -0.021 0.000 1.150 197 G CA 1.015 46.110 45.100 -0.008 0.000 0.776 197 G HN 0.313 nan 8.290 nan 0.000 0.542 198 S N 0.868 116.548 115.700 -0.034 0.000 2.353 198 S HA -0.048 4.422 4.470 -0.000 0.000 0.222 198 S C 2.738 177.315 174.600 -0.038 0.000 1.035 198 S CA 1.915 60.095 58.200 -0.034 0.000 1.025 198 S CB -0.528 62.651 63.200 -0.036 0.000 0.902 198 S HN 0.541 nan 8.310 nan 0.000 0.440 199 A N 0.411 123.189 122.820 -0.070 0.000 1.873 199 A HA 0.021 4.341 4.320 -0.000 0.000 0.215 199 A C 2.327 179.878 177.584 -0.055 0.000 1.186 199 A CA 1.884 53.873 52.037 -0.081 0.000 0.616 199 A CB -0.866 18.045 19.000 -0.148 0.000 0.823 199 A HN 0.490 nan 8.150 nan 0.000 0.442 200 V N -1.667 118.212 119.914 -0.058 0.000 2.878 200 V HA 0.284 4.404 4.120 -0.000 0.000 0.250 200 V C 2.056 178.254 176.094 0.173 0.000 1.075 200 V CA 1.418 63.728 62.300 0.017 0.000 1.096 200 V CB -0.313 31.511 31.823 0.002 0.000 0.724 200 V HN 1.080 nan 8.190 nan 0.000 0.467 201 G N -0.254 108.612 108.800 0.109 0.000 2.284 201 G HA2 0.026 3.986 3.960 -0.000 0.000 0.216 201 G HA3 0.026 3.986 3.960 -0.000 0.000 0.216 201 G C 0.168 175.079 174.900 0.018 0.000 1.009 201 G CA -0.050 45.096 45.100 0.077 0.000 0.625 201 G HN 1.506 nan 8.290 nan 0.000 0.501 202 A N -0.790 122.083 122.820 0.088 0.000 2.532 202 A HA 1.039 5.359 4.320 -0.000 0.000 0.296 202 A C -0.371 177.267 177.584 0.091 0.000 1.058 202 A CA 0.613 52.688 52.037 0.064 0.000 0.729 202 A CB 0.988 20.031 19.000 0.071 0.000 1.285 202 A HN 2.230 nan 8.150 nan 0.000 0.396 203 A N 0.912 123.776 122.820 0.074 0.000 2.587 203 A HA 0.892 5.212 4.320 -0.000 0.000 0.293 203 A C -1.381 176.246 177.584 0.071 0.000 1.087 203 A CA -0.570 51.531 52.037 0.107 0.000 0.692 203 A CB 1.550 20.637 19.000 0.145 0.000 1.291 203 A HN 1.787 nan 8.150 nan 0.000 0.407 204 V N 1.169 121.121 119.914 0.062 0.000 2.971 204 V HA 0.418 4.538 4.120 -0.000 0.000 0.309 204 V C -0.521 175.603 176.094 0.049 0.000 1.130 204 V CA -0.506 61.823 62.300 0.048 0.000 0.964 204 V CB 1.982 33.818 31.823 0.022 0.000 1.029 204 V HN 0.848 nan 8.190 nan 0.000 0.427 205 L N 2.901 124.167 121.223 0.071 0.000 2.349 205 L HA 0.751 5.091 4.340 -0.000 0.000 0.275 205 L C 0.741 177.661 176.870 0.083 0.000 1.115 205 L CA 0.427 55.313 54.840 0.075 0.000 0.820 205 L CB 1.200 43.313 42.059 0.090 0.000 1.135 205 L HN 0.862 nan 8.230 nan 0.000 0.445 206 G N 1.937 110.812 108.800 0.125 0.000 2.694 206 G HA2 0.675 4.635 3.960 -0.000 0.000 0.290 206 G HA3 0.675 4.635 3.960 -0.000 0.000 0.290 206 G C -1.428 173.656 174.900 0.308 0.000 1.386 206 G CA -0.433 44.810 45.100 0.237 0.000 0.872 206 G HN 0.536 nan 8.290 nan 0.000 0.475 207 V N -2.668 117.330 119.914 0.140 0.000 3.007 207 V HA 0.824 4.944 4.120 -0.000 0.000 0.311 207 V C -2.966 172.788 176.094 -0.566 0.000 1.120 207 V CA -2.918 59.205 62.300 -0.294 0.000 0.980 207 V CB 2.236 33.672 31.823 -0.646 0.000 1.033 207 V HN 0.525 nan 8.190 nan 0.000 0.429 208 P HA 0.324 nan 4.420 nan 0.000 0.271 208 P C 0.075 177.173 177.300 -0.336 0.000 1.233 208 P CA 0.420 62.889 63.100 -1.053 0.000 0.764 208 P CB 0.536 31.721 31.700 -0.858 0.000 0.825 209 A N 4.399 127.070 122.820 -0.249 0.000 2.566 209 A HA -0.074 4.246 4.320 -0.000 0.000 0.245 209 A C 1.291 178.831 177.584 -0.072 0.000 1.056 209 A CA 0.536 52.526 52.037 -0.078 0.000 0.757 209 A CB -0.178 18.788 19.000 -0.058 0.000 0.979 209 A HN 0.504 nan 8.150 nan 0.000 0.508 210 K N 2.048 122.422 120.400 -0.043 0.000 2.262 210 K HA 0.166 4.486 4.320 -0.000 0.000 0.200 210 K C 1.106 177.665 176.600 -0.068 0.000 1.049 210 K CA 0.841 57.078 56.287 -0.082 0.000 0.979 210 K CB 0.060 32.471 32.500 -0.149 0.000 0.773 210 K HN 0.846 nan 8.250 nan 0.000 0.474 211 A N 1.027 123.816 122.820 -0.051 0.000 2.406 211 A HA 0.100 4.420 4.320 -0.000 0.000 0.243 211 A C -0.109 177.454 177.584 -0.035 0.000 1.082 211 A CA 0.068 52.081 52.037 -0.040 0.000 0.786 211 A CB 0.200 19.182 19.000 -0.029 0.000 1.029 211 A HN 0.138 nan 8.150 nan 0.000 0.495 212 T N 3.115 117.652 114.554 -0.029 0.000 2.738 212 T HA 0.384 4.734 4.350 -0.000 0.000 0.293 212 T C 0.030 174.721 174.700 -0.015 0.000 0.913 212 T CA 0.309 62.395 62.100 -0.022 0.000 1.103 212 T CB -0.483 68.374 68.868 -0.019 0.000 0.880 212 T HN 0.335 nan 8.240 nan 0.000 0.526 213 I N 3.956 124.519 120.570 -0.012 0.000 2.441 213 I HA 0.494 4.664 4.170 -0.000 0.000 0.295 213 I C 0.312 176.427 176.117 -0.002 0.000 0.994 213 I CA -0.848 60.449 61.300 -0.006 0.000 1.144 213 I CB 1.718 39.717 38.000 -0.002 0.000 1.314 213 I HN 0.477 nan 8.210 nan 0.000 0.445 214 K N 3.525 123.924 120.400 -0.001 0.000 2.375 214 K HA 0.386 4.706 4.320 -0.000 0.000 0.249 214 K C -0.466 176.136 176.600 0.003 0.000 0.942 214 K CA -0.822 55.466 56.287 0.001 0.000 0.806 214 K CB 2.649 35.149 32.500 -0.000 0.000 1.227 214 K HN 0.476 nan 8.250 nan 0.000 0.430 215 E N 1.956 122.158 120.200 0.004 0.000 2.338 215 E HA 0.195 4.545 4.350 -0.000 0.000 0.272 215 E C -1.106 175.496 176.600 0.004 0.000 1.029 215 E CA -0.342 56.061 56.400 0.005 0.000 0.872 215 E CB 1.118 30.822 29.700 0.006 0.000 1.015 215 E HN 0.195 nan 8.360 nan 0.000 0.417 216 V N 4.529 124.445 119.914 0.003 0.000 2.680 216 V HA 0.205 4.325 4.120 -0.000 0.000 0.309 216 V C 0.098 176.194 176.094 0.004 0.000 1.052 216 V CA -0.947 61.355 62.300 0.003 0.000 0.908 216 V CB 1.865 33.689 31.823 0.002 0.000 1.001 216 V HN 0.793 nan 8.190 nan 0.000 0.431 217 N N 1.748 120.451 118.700 0.003 0.000 2.566 217 N HA 0.217 4.957 4.740 -0.000 0.000 0.299 217 N C 1.010 176.523 175.510 0.004 0.000 1.277 217 N CA -0.112 52.941 53.050 0.004 0.000 0.965 217 N CB 0.378 38.868 38.487 0.004 0.000 1.142 217 N HN 0.512 nan 8.380 nan 0.000 0.596 218 S N -2.613 113.089 115.700 0.004 0.000 2.561 218 S HA 0.014 4.484 4.470 -0.000 0.000 0.225 218 S C 0.049 174.651 174.600 0.003 0.000 0.977 218 S CA 0.327 58.529 58.200 0.004 0.000 0.926 218 S CB -0.317 62.886 63.200 0.004 0.000 0.769 218 S HN 0.538 nan 8.310 nan 0.000 0.533 219 D N 1.123 121.525 120.400 0.003 0.000 2.388 219 D HA 0.305 4.945 4.640 -0.000 0.000 0.221 219 D C 0.061 176.362 176.300 0.002 0.000 1.133 219 D CA 0.055 54.057 54.000 0.002 0.000 0.831 219 D CB 0.282 41.083 40.800 0.002 0.000 0.962 219 D HN 0.237 nan 8.370 nan 0.000 0.502 220 S N -0.381 115.320 115.700 0.002 0.000 3.586 220 S HA -0.188 4.282 4.470 -0.000 0.000 0.309 220 S C 0.281 174.881 174.600 0.001 0.000 1.195 220 S CA 0.264 58.465 58.200 0.001 0.000 0.895 220 S CB -1.573 61.628 63.200 0.001 0.000 0.983 220 S HN 0.365 nan 8.310 nan 0.000 0.563 221 L N 1.016 122.240 121.223 0.001 0.000 2.317 221 L HA 0.514 4.854 4.340 -0.000 0.000 0.281 221 L C 0.690 177.561 176.870 0.001 0.000 1.024 221 L CA -1.075 53.765 54.840 0.001 0.000 0.810 221 L CB 1.319 43.379 42.059 0.001 0.000 1.240 221 L HN -0.026 nan 8.230 nan 0.000 0.427 222 V N 3.749 123.663 119.914 0.001 0.000 2.584 222 V HA -0.051 4.069 4.120 -0.000 0.000 0.303 222 V C 0.672 176.767 176.094 0.002 0.000 1.035 222 V CA -0.020 62.280 62.300 0.001 0.000 1.172 222 V CB 0.767 32.590 31.823 0.000 0.000 0.896 222 V HN 0.566 nan 8.190 nan 0.000 0.486 231 L N 4.017 125.321 121.223 0.136 0.000 2.334 231 L HA 0.802 5.141 4.340 -0.000 0.000 0.275 231 L C -0.784 176.132 176.870 0.078 0.000 1.036 231 L CA -0.771 54.164 54.840 0.158 0.000 0.807 231 L CB 1.341 43.436 42.059 0.060 0.000 1.231 231 L HN 0.561 nan 8.230 nan 0.000 0.438 232 W N 0.962 122.248 121.300 -0.023 0.000 2.785 232 W HA 0.407 5.067 4.660 0.000 0.000 0.333 232 W C -0.186 176.321 176.519 -0.020 0.000 1.062 232 W CA -0.503 56.825 57.345 -0.028 0.000 1.233 232 W CB 1.495 30.922 29.460 -0.055 0.000 1.413 232 W HN 0.349 nan 8.180 nan 0.000 0.489 233 E N 3.464 123.731 120.200 0.111 0.000 2.259 233 E HA 0.289 4.639 4.350 -0.000 0.000 0.281 233 E C -0.380 176.291 176.600 0.118 0.000 1.027 233 E CA -0.476 55.979 56.400 0.092 0.000 0.838 233 E CB 0.722 30.452 29.700 0.051 0.000 1.066 233 E HN 0.208 nan 8.360 nan 0.000 0.401 234 M N 3.297 122.950 119.600 0.089 0.000 2.216 234 M HA 0.209 4.689 4.480 -0.000 0.000 0.356 234 M C -0.029 176.306 176.300 0.058 0.000 1.205 234 M CA 0.218 55.563 55.300 0.075 0.000 1.122 234 M CB 1.244 33.871 32.600 0.045 0.000 1.571 234 M HN 0.622 nan 8.290 nan 0.000 0.464 235 Q N 0.128 119.966 119.800 0.063 0.000 3.207 235 Q HA 0.643 4.983 4.340 -0.000 0.000 0.224 235 Q C -0.569 175.473 176.000 0.071 0.000 1.062 235 Q CA -0.791 55.049 55.803 0.061 0.000 0.789 235 Q CB 1.486 30.267 28.738 0.072 0.000 2.631 235 Q HN 0.661 nan 8.270 nan 0.000 0.409 236 T N 0.508 115.127 114.554 0.108 0.000 2.900 236 T HA 0.502 4.852 4.350 -0.000 0.000 0.303 236 T C -2.740 172.161 174.700 0.335 0.000 1.142 236 T CA -1.966 60.234 62.100 0.166 0.000 1.007 236 T CB 1.483 70.397 68.868 0.075 0.000 1.156 236 T HN 0.132 nan 8.240 nan 0.000 0.490 237 P HA 0.296 nan 4.420 nan 0.000 0.272 237 P C -1.095 176.287 177.300 0.136 0.000 1.230 237 P CA -0.293 62.967 63.100 0.266 0.000 0.788 237 P CB 0.345 32.160 31.700 0.191 0.000 0.949 238 Q N 0.313 120.167 119.800 0.089 0.000 2.290 238 Q HA 0.491 4.831 4.340 -0.000 0.000 0.259 238 Q C -1.059 174.959 176.000 0.030 0.000 0.941 238 Q CA -0.805 55.028 55.803 0.051 0.000 0.912 238 Q CB 1.501 30.261 28.738 0.035 0.000 1.244 238 Q HN 0.145 nan 8.270 nan 0.000 0.441 239 V N 5.222 125.151 119.914 0.025 0.000 2.350 239 V HA 0.510 4.629 4.120 -0.000 0.000 0.285 239 V C -0.427 175.669 176.094 0.003 0.000 1.014 239 V CA -0.428 61.875 62.300 0.005 0.000 0.831 239 V CB 0.809 32.636 31.823 0.007 0.000 1.000 239 V HN 0.649 nan 8.190 nan 0.000 0.433 240 I N 3.978 124.542 120.570 -0.009 0.000 2.582 240 I HA 0.472 4.642 4.170 -0.000 0.000 0.292 240 I C -0.100 175.999 176.117 -0.030 0.000 1.066 240 I CA -1.001 60.288 61.300 -0.018 0.000 1.053 240 I CB 2.409 40.403 38.000 -0.009 0.000 1.241 240 I HN 0.415 nan 8.210 nan 0.000 0.421 241 K N 6.074 126.444 120.400 -0.050 0.000 2.401 241 K HA 0.147 4.467 4.320 -0.000 0.000 0.278 241 K C -1.616 174.961 176.600 -0.038 0.000 1.018 241 K CA -1.209 55.048 56.287 -0.050 0.000 0.981 241 K CB 0.826 33.286 32.500 -0.068 0.000 0.933 241 K HN 0.350 nan 8.250 nan 0.000 0.477 242 P HA -0.149 nan 4.420 nan 0.000 0.216 242 P C 0.386 177.689 177.300 0.005 0.000 1.153 242 P CA 1.339 64.436 63.100 -0.005 0.000 0.844 242 P CB 0.315 32.004 31.700 -0.018 0.000 0.787 243 E N 0.392 120.585 120.200 -0.011 0.000 2.049 243 E HA -0.173 4.177 4.350 -0.000 0.000 0.198 243 E C 2.286 178.882 176.600 -0.008 0.000 1.007 243 E CA 1.005 57.402 56.400 -0.006 0.000 0.809 243 E CB -1.333 28.357 29.700 -0.018 0.000 0.749 243 E HN 0.173 nan 8.360 nan 0.000 0.450 244 L N -0.067 121.125 121.223 -0.052 0.000 1.970 244 L HA -0.214 4.125 4.340 -0.000 0.000 0.212 244 L C 2.348 179.207 176.870 -0.018 0.000 1.071 244 L CA 0.984 55.773 54.840 -0.084 0.000 0.751 244 L CB -0.339 41.600 42.059 -0.200 0.000 0.889 244 L HN 0.226 nan 8.230 nan 0.000 0.432 245 L N 0.024 121.254 121.223 0.012 0.000 2.043 245 L HA -0.290 4.050 4.340 -0.000 0.000 0.212 245 L C 2.444 179.443 176.870 0.216 0.000 1.075 245 L CA 1.918 56.811 54.840 0.088 0.000 0.752 245 L CB -0.518 41.619 42.059 0.130 0.000 0.891 245 L HN 0.151 nan 8.230 nan 0.000 0.432 246 K N -1.036 119.481 120.400 0.195 0.000 2.057 246 K HA -0.160 4.160 4.320 -0.000 0.000 0.206 246 K C 2.196 178.907 176.600 0.186 0.000 1.050 246 K CA 1.003 57.432 56.287 0.237 0.000 0.935 246 K CB -0.248 32.332 32.500 0.134 0.000 0.715 246 K HN 0.086 nan 8.250 nan 0.000 0.439 247 K N 0.739 121.198 120.400 0.099 0.000 2.074 247 K HA -0.133 4.187 4.320 -0.000 0.000 0.209 247 K C 2.180 178.820 176.600 0.066 0.000 1.048 247 K CA 1.802 58.129 56.287 0.066 0.000 0.926 247 K CB -0.656 31.862 32.500 0.031 0.000 0.713 247 K HN 0.331 nan 8.250 nan 0.000 0.444 248 G N -0.483 108.345 108.800 0.047 0.000 2.402 248 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.216 248 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.216 248 G C 1.599 176.472 174.900 -0.045 0.000 1.162 248 G CA 0.300 45.393 45.100 -0.011 0.000 0.777 248 G HN 0.230 nan 8.290 nan 0.000 0.539 249 F N 1.533 121.524 119.950 0.070 0.000 2.161 249 F HA -0.068 4.459 4.527 -0.000 0.000 0.300 249 F C 2.846 178.650 175.800 0.006 0.000 1.089 249 F CA 1.754 59.787 58.000 0.054 0.000 1.282 249 F CB 0.119 39.196 39.000 0.129 0.000 1.010 249 F HN 0.362 nan 8.300 nan 0.000 0.485 250 E N 0.189 120.498 120.200 0.181 0.000 2.435 250 E HA -0.136 4.214 4.350 -0.000 0.000 0.195 250 E C 1.904 178.528 176.600 0.040 0.000 1.029 250 E CA 0.557 57.015 56.400 0.098 0.000 0.865 250 E CB -0.268 29.488 29.700 0.094 0.000 0.833 250 E HN 0.478 nan 8.360 nan 0.000 0.510 251 L N 0.478 121.717 121.223 0.026 0.000 2.307 251 L HA 0.046 4.386 4.340 -0.000 0.000 0.211 251 L C 1.984 178.818 176.870 -0.059 0.000 1.099 251 L CA 0.628 55.460 54.840 -0.014 0.000 0.816 251 L CB 0.293 42.350 42.059 -0.003 0.000 0.952 251 L HN -0.015 nan 8.230 nan 0.000 0.455 252 V N -0.232 119.657 119.914 -0.042 0.000 2.407 252 V HA -0.179 3.941 4.120 -0.000 0.000 0.245 252 V C 2.503 178.572 176.094 -0.042 0.000 1.041 252 V CA 1.633 63.894 62.300 -0.065 0.000 1.040 252 V CB -0.600 31.212 31.823 -0.019 0.000 0.671 252 V HN 0.387 nan 8.190 nan 0.000 0.455 253 K N 0.566 120.962 120.400 -0.006 0.000 2.026 253 K HA -0.187 4.133 4.320 -0.000 0.000 0.208 253 K C 2.510 179.093 176.600 -0.028 0.000 1.048 253 K CA 1.789 58.066 56.287 -0.017 0.000 0.929 253 K CB -0.486 32.004 32.500 -0.017 0.000 0.713 253 K HN 0.516 nan 8.250 nan 0.000 0.439 254 S N 1.288 116.973 115.700 -0.025 0.000 2.365 254 S HA -0.215 4.255 4.470 -0.000 0.000 0.221 254 S C 1.589 176.162 174.600 -0.045 0.000 1.037 254 S CA 1.565 59.746 58.200 -0.030 0.000 1.060 254 S CB -0.183 63.002 63.200 -0.026 0.000 0.974 254 S HN 0.338 nan 8.310 nan 0.000 0.427 255 E N 0.653 120.812 120.200 -0.069 0.000 3.257 255 E HA 0.572 4.922 4.350 -0.000 0.000 0.402 255 E C 0.814 177.359 176.600 -0.092 0.000 0.383 255 E CA -0.022 56.325 56.400 -0.088 0.000 2.262 255 E CB -0.386 29.239 29.700 -0.126 0.000 2.162 255 E HN 0.594 nan 8.360 nan 0.000 0.484 256 G N -1.617 107.101 108.800 -0.137 0.000 2.576 256 G HA2 0.533 4.493 3.960 -0.000 0.000 0.290 256 G HA3 0.533 4.493 3.960 -0.000 0.000 0.290 256 G C -1.165 173.651 174.900 -0.141 0.000 1.442 256 G CA -0.296 44.740 45.100 -0.106 0.000 0.792 256 G HN 1.122 nan 8.290 nan 0.000 0.491 257 L N -0.968 120.232 121.223 -0.039 0.000 2.640 257 L HA 0.500 4.840 4.340 -0.000 0.000 0.477 257 L C -0.724 176.250 176.870 0.173 0.000 1.002 257 L CA 0.375 55.242 54.840 0.046 0.000 1.089 257 L CB -0.678 41.403 42.059 0.038 0.000 1.803 257 L HN 1.635 nan 8.230 nan 0.000 0.999 258 E N 1.937 122.214 120.200 0.128 0.000 2.409 258 E HA 0.771 5.121 4.350 -0.000 0.000 0.259 258 E C 0.396 177.034 176.600 0.064 0.000 0.932 258 E CA 0.267 56.735 56.400 0.113 0.000 0.809 258 E CB 1.856 31.603 29.700 0.078 0.000 1.341 258 E HN 1.892 nan 8.360 nan 0.000 0.405 259 V N 0.522 120.463 119.914 0.045 0.000 2.627 259 V HA 0.256 4.376 4.120 -0.000 0.000 0.239 259 V C 0.854 176.948 176.094 -0.000 0.000 1.077 259 V CA 0.528 62.842 62.300 0.023 0.000 1.103 259 V CB -1.041 30.798 31.823 0.025 0.000 0.802 259 V HN 0.677 nan 8.190 nan 0.000 0.482 263 V N 2.012 121.809 119.914 -0.195 0.000 2.318 263 V HA 0.330 4.450 4.120 -0.000 0.000 0.271 263 V C 0.341 176.332 176.094 -0.172 0.000 1.030 263 V CA -0.095 62.040 62.300 -0.274 0.000 0.844 263 V CB 1.216 32.925 31.823 -0.191 0.000 1.015 263 V HN 0.495 nan 8.190 nan 0.000 0.460 264 S N 5.447 121.035 115.700 -0.188 0.000 2.586 264 S HA 0.357 4.827 4.470 -0.000 0.000 0.274 264 S C 1.158 175.635 174.600 -0.205 0.000 1.281 264 S CA -0.557 57.553 58.200 -0.151 0.000 1.035 264 S CB 1.322 64.456 63.200 -0.110 0.000 0.962 264 S HN 0.508 nan 8.310 nan 0.000 0.512 265 I N 2.487 122.942 120.570 -0.192 0.000 2.290 265 I HA -0.172 3.998 4.170 -0.000 0.000 0.253 265 I C 2.267 178.313 176.117 -0.118 0.000 1.112 265 I CA 1.309 62.488 61.300 -0.202 0.000 1.377 265 I CB -0.263 37.434 38.000 -0.507 0.000 1.060 265 I HN 0.676 nan 8.210 nan 0.000 0.428 266 V N -0.523 119.319 119.914 -0.121 0.000 3.354 266 V HA -0.073 4.047 4.120 -0.000 0.000 0.258 266 V C 2.256 178.316 176.094 -0.056 0.000 1.159 266 V CA 0.833 63.097 62.300 -0.060 0.000 1.125 266 V CB -0.252 31.546 31.823 -0.041 0.000 0.774 266 V HN 0.333 nan 8.190 nan 0.000 0.464 267 E N 0.308 120.421 120.200 -0.144 0.000 2.035 267 E HA -0.286 4.064 4.350 -0.000 0.000 0.204 267 E C 1.876 178.408 176.600 -0.114 0.000 1.025 267 E CA 2.390 58.678 56.400 -0.187 0.000 0.835 267 E CB -0.559 28.931 29.700 -0.350 0.000 0.764 267 E HN 0.810 nan 8.360 nan 0.000 0.457 268 Y N -0.137 120.145 120.300 -0.031 0.000 2.617 268 Y HA -0.202 4.348 4.550 -0.000 0.000 0.284 268 Y C 2.143 178.036 175.900 -0.012 0.000 1.162 268 Y CA -0.221 57.864 58.100 -0.025 0.000 1.399 268 Y CB 0.046 38.483 38.460 -0.038 0.000 0.962 268 Y HN 0.082 nan 8.280 nan 0.000 0.576 269 L N 0.024 121.319 121.223 0.121 0.000 2.307 269 L HA -0.059 4.281 4.340 -0.000 0.000 0.211 269 L C 1.348 178.273 176.870 0.092 0.000 1.099 269 L CA 1.132 56.032 54.840 0.100 0.000 0.816 269 L CB -0.339 41.771 42.059 0.086 0.000 0.952 269 L HN 0.145 nan 8.230 nan 0.000 0.455 270 K N -1.586 118.860 120.400 0.077 0.000 3.578 270 K HA -0.288 4.032 4.320 -0.000 0.000 0.270 270 K C 0.566 177.195 176.600 0.049 0.000 1.003 270 K CA 1.367 57.686 56.287 0.053 0.000 1.128 270 K CB -1.733 30.792 32.500 0.043 0.000 1.341 270 K HN 0.473 nan 8.250 nan 0.000 0.499 271 H N 4.108 123.182 119.070 0.007 0.000 2.848 271 H HA 0.160 4.715 4.556 -0.000 0.000 0.341 271 H C -2.048 173.278 175.328 -0.002 0.000 1.060 271 H CA -0.607 55.443 56.048 0.003 0.000 1.444 271 H CB 0.784 30.548 29.762 0.004 0.000 1.446 271 H HN -0.032 nan 8.280 nan 0.000 0.583 272 P HA -0.013 nan 4.420 nan 0.000 0.268 272 P C -1.029 176.318 177.300 0.078 0.000 1.205 272 P CA -0.062 62.994 63.100 -0.074 0.000 0.771 272 P CB 0.894 32.503 31.700 -0.150 0.000 0.858 273 V N 4.244 124.183 119.914 0.042 0.000 2.357 273 V HA 0.192 4.312 4.120 -0.000 0.000 0.284 273 V C -0.124 175.989 176.094 0.032 0.000 1.018 273 V CA -0.758 61.573 62.300 0.052 0.000 0.841 273 V CB 0.689 32.517 31.823 0.008 0.000 0.991 273 V HN 0.450 nan 8.190 nan 0.000 0.437 274 Y N 4.474 124.738 120.300 -0.059 0.000 2.301 274 Y HA 0.566 5.115 4.550 -0.000 0.000 0.325 274 Y C -0.025 175.802 175.900 -0.121 0.000 1.203 274 Y CA -0.207 57.835 58.100 -0.097 0.000 1.255 274 Y CB 1.587 40.005 38.460 -0.071 0.000 1.232 274 Y HN 0.400 nan 8.280 nan 0.000 0.501 275 V N 5.424 124.913 119.914 -0.707 0.000 2.350 275 V HA 0.274 4.394 4.120 -0.000 0.000 0.285 275 V C -0.596 175.176 176.094 -0.537 0.000 1.014 275 V CA -0.797 61.205 62.300 -0.497 0.000 0.831 275 V CB 1.119 32.561 31.823 -0.634 0.000 1.000 275 V HN 0.838 nan 8.190 nan 0.000 0.433 276 S N 3.975 119.623 115.700 -0.086 0.000 2.513 276 S HA 0.299 4.769 4.470 -0.000 0.000 0.276 276 S C -0.065 174.555 174.600 0.034 0.000 1.254 276 S CA -0.332 57.916 58.200 0.080 0.000 1.053 276 S CB 1.048 64.348 63.200 0.167 0.000 0.958 276 S HN 0.806 nan 8.310 nan 0.000 0.491 277 Q N 2.091 121.933 119.800 0.070 0.000 2.286 277 Q HA 0.418 4.758 4.340 -0.000 0.000 0.267 277 Q C 0.556 176.617 176.000 0.103 0.000 1.028 277 Q CA -0.294 55.617 55.803 0.180 0.000 0.901 277 Q CB 0.241 29.118 28.738 0.231 0.000 1.183 277 Q HN 0.835 nan 8.270 nan 0.000 0.392 278 G N 1.935 110.778 108.800 0.071 0.000 2.782 278 G HA2 0.474 4.434 3.960 -0.000 0.000 0.201 278 G HA3 0.474 4.434 3.960 -0.000 0.000 0.201 278 G C -0.960 173.888 174.900 -0.087 0.000 1.374 278 G CA -0.564 44.541 45.100 0.007 0.000 1.039 278 G HN 0.572 nan 8.290 nan 0.000 0.576 279 S N -1.692 113.951 115.700 -0.095 0.000 2.526 279 S HA 0.344 4.814 4.470 -0.000 0.000 0.293 279 S C -0.018 174.523 174.600 -0.099 0.000 1.092 279 S CA -0.422 57.720 58.200 -0.098 0.000 0.980 279 S CB 1.560 64.756 63.200 -0.007 0.000 1.048 279 S HN 0.456 nan 8.310 nan 0.000 0.483 280 Y N 1.200 121.501 120.300 0.002 0.000 2.639 280 Y HA -0.113 4.437 4.550 -0.000 0.000 0.297 280 Y C 2.708 178.604 175.900 -0.008 0.000 1.151 280 Y CA 1.043 59.137 58.100 -0.010 0.000 1.335 280 Y CB -0.121 38.324 38.460 -0.026 0.000 0.994 280 Y HN 0.752 nan 8.280 nan 0.000 0.548 281 T N -3.446 111.182 114.554 0.122 0.000 3.081 281 T HA -0.066 4.284 4.350 -0.000 0.000 0.255 281 T C 1.037 175.761 174.700 0.040 0.000 1.113 281 T CA 0.270 62.409 62.100 0.066 0.000 1.082 281 T CB -0.325 68.569 68.868 0.043 0.000 0.939 281 T HN 0.055 nan 8.240 nan 0.000 0.506 282 N N 2.666 121.392 118.700 0.043 0.000 3.210 282 N HA 0.146 4.886 4.740 -0.000 0.000 0.314 282 N C 0.107 175.644 175.510 0.046 0.000 1.291 282 N CA -0.685 52.392 53.050 0.045 0.000 1.202 282 N CB -1.118 37.403 38.487 0.056 0.000 1.475 282 N HN 0.707 nan 8.380 nan 0.000 0.554 283 I N -2.429 118.160 120.570 0.032 0.000 2.945 283 I HA 0.250 4.420 4.170 -0.000 0.000 0.292 283 I C 0.576 176.699 176.117 0.009 0.000 1.093 283 I CA -0.776 60.539 61.300 0.025 0.000 1.336 283 I CB 0.724 38.732 38.000 0.013 0.000 1.435 283 I HN 0.001 nan 8.210 nan 0.000 0.593 284 K N 3.006 123.407 120.400 0.002 0.000 2.110 284 K HA 0.517 4.837 4.320 -0.000 0.000 0.263 284 K C -1.382 175.204 176.600 -0.024 0.000 0.975 284 K CA -0.688 55.590 56.287 -0.016 0.000 0.895 284 K CB 1.826 34.315 32.500 -0.018 0.000 1.060 284 K HN 0.590 nan 8.250 nan 0.000 0.448 285 V N 4.564 124.456 119.914 -0.036 0.000 2.333 285 V HA 0.156 4.276 4.120 -0.000 0.000 0.274 285 V C 0.581 176.653 176.094 -0.036 0.000 1.028 285 V CA -0.032 62.246 62.300 -0.038 0.000 0.851 285 V CB 0.956 32.749 31.823 -0.049 0.000 1.000 285 V HN 1.154 nan 8.190 nan 0.000 0.456 286 T N 0.859 115.398 114.554 -0.026 0.000 3.425 286 T HA 0.110 4.460 4.350 -0.000 0.000 0.225 286 T C 0.731 175.423 174.700 -0.013 0.000 0.992 286 T CA 0.009 62.096 62.100 -0.021 0.000 1.174 286 T CB -0.009 68.849 68.868 -0.017 0.000 1.240 286 T HN 0.453 nan 8.240 nan 0.000 0.350 287 T N 4.232 118.780 114.554 -0.011 0.000 2.930 287 T HA 0.290 4.640 4.350 -0.000 0.000 0.306 287 T C -2.038 172.658 174.700 -0.007 0.000 1.045 287 T CA -0.795 61.301 62.100 -0.007 0.000 1.134 287 T CB 0.943 69.807 68.868 -0.007 0.000 0.961 287 T HN 0.135 nan 8.240 nan 0.000 0.545 288 P HA -0.009 nan 4.420 nan 0.000 0.239 288 P C 0.903 178.201 177.300 -0.003 0.000 1.184 288 P CA 0.513 63.613 63.100 -0.000 0.000 0.760 288 P CB 0.182 31.886 31.700 0.006 0.000 0.884 289 D N -0.791 119.606 120.400 -0.005 0.000 2.289 289 D HA -0.094 4.546 4.640 -0.000 0.000 0.207 289 D C 1.081 177.374 176.300 -0.012 0.000 0.966 289 D CA 0.659 54.654 54.000 -0.007 0.000 0.868 289 D CB 0.172 40.967 40.800 -0.007 0.000 0.943 289 D HN 0.061 nan 8.370 nan 0.000 0.514 290 D N 0.889 121.281 120.400 -0.013 0.000 2.077 290 D HA -0.142 4.498 4.640 -0.000 0.000 0.196 290 D C 2.268 178.554 176.300 -0.024 0.000 0.986 290 D CA 0.350 54.339 54.000 -0.019 0.000 0.829 290 D CB -0.479 40.309 40.800 -0.020 0.000 0.983 290 D HN 0.202 nan 8.370 nan 0.000 0.453 291 L N 0.886 122.096 121.223 -0.022 0.000 1.997 291 L HA -0.284 4.056 4.340 -0.000 0.000 0.216 291 L C 2.919 179.778 176.870 -0.018 0.000 1.074 291 L CA 2.024 56.850 54.840 -0.023 0.000 0.763 291 L CB -0.728 41.326 42.059 -0.009 0.000 0.890 291 L HN 0.112 nan 8.230 nan 0.000 0.434 292 L N -1.535 119.682 121.223 -0.011 0.000 2.089 292 L HA -0.241 4.099 4.340 -0.000 0.000 0.213 292 L C 2.518 179.380 176.870 -0.013 0.000 1.079 292 L CA 2.638 57.474 54.840 -0.008 0.000 0.758 292 L CB -1.789 40.267 42.059 -0.006 0.000 0.891 292 L HN 0.499 nan 8.230 nan 0.000 0.433 293 L N -0.547 120.665 121.223 -0.018 0.000 2.049 293 L HA 0.225 4.565 4.340 -0.000 0.000 0.203 293 L C 3.003 179.855 176.870 -0.031 0.000 1.074 293 L CA 1.979 56.806 54.840 -0.021 0.000 0.749 293 L CB -1.135 40.913 42.059 -0.020 0.000 0.907 293 L HN 0.415 nan 8.230 nan 0.000 0.439 294 A N -0.385 122.408 122.820 -0.045 0.000 1.896 294 A HA -0.326 3.994 4.320 -0.000 0.000 0.220 294 A C 2.135 179.676 177.584 -0.073 0.000 1.206 294 A CA 2.351 54.342 52.037 -0.077 0.000 0.647 294 A CB -0.897 18.039 19.000 -0.108 0.000 0.828 294 A HN 0.630 nan 8.150 nan 0.000 0.455 295 E N -1.074 119.097 120.200 -0.048 0.000 2.049 295 E HA -0.268 4.082 4.350 -0.000 0.000 0.198 295 E C 2.632 179.223 176.600 -0.014 0.000 1.007 295 E CA 1.792 58.178 56.400 -0.023 0.000 0.809 295 E CB -0.371 29.326 29.700 -0.004 0.000 0.749 295 E HN 0.654 nan 8.360 nan 0.000 0.450 296 R N 1.118 121.610 120.500 -0.013 0.000 2.133 296 R HA -0.190 4.150 4.340 -0.000 0.000 0.247 296 R C 2.093 178.388 176.300 -0.009 0.000 1.151 296 R CA 2.065 58.160 56.100 -0.008 0.000 0.971 296 R CB -1.589 28.705 30.300 -0.010 0.000 0.866 296 R HN 0.228 nan 8.270 nan 0.000 0.447 297 I N 0.244 120.804 120.570 -0.017 0.000 2.500 297 I HA -0.079 4.091 4.170 -0.000 0.000 0.252 297 I C 2.339 178.449 176.117 -0.012 0.000 1.142 297 I CA 0.801 62.092 61.300 -0.015 0.000 1.451 297 I CB -0.116 37.871 38.000 -0.021 0.000 1.093 297 I HN 0.176 nan 8.210 nan 0.000 0.430 298 L N -0.144 121.068 121.223 -0.019 0.000 2.131 298 L HA -0.157 4.183 4.340 -0.000 0.000 0.210 298 L C 2.568 179.452 176.870 0.023 0.000 1.092 298 L CA 0.968 55.812 54.840 0.006 0.000 0.759 298 L CB -0.566 41.500 42.059 0.013 0.000 0.903 298 L HN 0.177 nan 8.230 nan 0.000 0.435 299 S N -0.899 114.810 115.700 0.015 0.000 2.383 299 S HA -0.127 4.343 4.470 -0.000 0.000 0.227 299 S C 1.017 175.625 174.600 0.014 0.000 1.026 299 S CA 0.575 58.785 58.200 0.017 0.000 0.981 299 S CB -0.103 63.105 63.200 0.012 0.000 0.818 299 S HN 0.424 nan 8.310 nan 0.000 0.472 300 E N 0.000 120.206 120.200 0.010 0.000 2.725 300 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 300 E CA 0.000 56.405 56.400 0.009 0.000 0.976 300 E CB 0.000 29.704 29.700 0.007 0.000 0.812 300 E HN 0.000 nan 8.360 nan 0.000 0.440