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 1afd_1_3 DATA FIRST_RESID 73 DATA SEQUENCE AIEVKLANME AEINTLKSKL ELTNKLHAFS MGKKSGKKFF VTNHERMPFS DATA SEQUENCE KVKALcSELR GTVAIPRNAE ENKAIQEVAK TSAFLGITDE VTEGQFMYVT DATA SEQUENCE GGRLTYSNWK KDQPDDWYGH GLGGGEDcVT IVDNGLWNDI ScQASHTAVc DATA SEQUENCE EFPA 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 73 A HA 0.000 nan 4.320 nan 0.000 0.244 73 A C 0.000 177.583 177.584 -0.002 0.000 1.274 73 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 73 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 74 I N 1.335 121.904 120.570 -0.002 0.000 2.661 74 I HA -0.399 3.771 4.170 0.000 0.000 0.221 74 I C 2.150 178.266 176.117 -0.002 0.000 0.909 74 I CA 2.966 64.266 61.300 -0.002 0.000 1.212 74 I CB -1.842 36.158 38.000 -0.001 0.000 0.929 74 I HN 0.712 nan 8.210 nan 0.000 0.375 75 E N -0.014 120.185 120.200 -0.002 0.000 2.106 75 E HA -0.111 4.239 4.350 0.000 0.000 0.192 75 E C 2.270 178.869 176.600 -0.002 0.000 0.984 75 E CA 0.976 57.375 56.400 -0.002 0.000 0.806 75 E CB -0.151 29.548 29.700 -0.002 0.000 0.750 75 E HN 0.358 nan 8.360 nan 0.000 0.458 76 V N 1.253 121.166 119.914 -0.002 0.000 2.307 76 V HA -0.260 3.860 4.120 0.000 0.000 0.245 76 V C 2.157 178.250 176.094 -0.002 0.000 1.045 76 V CA 1.671 63.969 62.300 -0.002 0.000 1.024 76 V CB -0.343 31.478 31.823 -0.002 0.000 0.651 76 V HN 0.174 nan 8.190 nan 0.000 0.449 77 K N -0.597 119.802 120.400 -0.002 0.000 2.032 77 K HA -0.214 4.106 4.320 0.000 0.000 0.209 77 K C 2.123 178.721 176.600 -0.002 0.000 1.048 77 K CA 1.587 57.873 56.287 -0.002 0.000 0.927 77 K CB -0.373 32.126 32.500 -0.002 0.000 0.712 77 K HN 0.239 nan 8.250 nan 0.000 0.441 78 L N 0.768 121.990 121.223 -0.002 0.000 2.083 78 L HA -0.123 4.217 4.340 0.000 0.000 0.209 78 L C 2.111 178.979 176.870 -0.002 0.000 1.083 78 L CA 1.745 56.584 54.840 -0.002 0.000 0.752 78 L CB -0.599 41.459 42.059 -0.002 0.000 0.899 78 L HN 0.126 nan 8.230 nan 0.000 0.433 79 A N -0.716 122.103 122.820 -0.002 0.000 1.930 79 A HA -0.238 4.082 4.320 0.000 0.000 0.217 79 A C 2.166 179.748 177.584 -0.003 0.000 1.175 79 A CA 1.657 53.693 52.037 -0.003 0.000 0.627 79 A CB -0.869 18.130 19.000 -0.002 0.000 0.815 79 A HN 0.587 nan 8.150 nan 0.000 0.443 80 N N -0.241 118.457 118.700 -0.003 0.000 2.120 80 N HA -0.124 4.616 4.740 0.000 0.000 0.188 80 N C 1.726 177.234 175.510 -0.003 0.000 1.024 80 N CA 2.059 55.107 53.050 -0.003 0.000 0.852 80 N CB -0.349 38.136 38.487 -0.003 0.000 1.003 80 N HN 0.472 nan 8.380 nan 0.000 0.424 81 M N -0.055 119.543 119.600 -0.003 0.000 2.279 81 M HA -0.119 4.361 4.480 0.000 0.000 0.264 81 M C 2.003 178.301 176.300 -0.003 0.000 1.062 81 M CA 1.161 56.459 55.300 -0.003 0.000 1.099 81 M CB -0.307 32.292 32.600 -0.003 0.000 1.394 81 M HN 0.362 nan 8.290 nan 0.000 0.426 82 E N 0.756 120.954 120.200 -0.003 0.000 2.072 82 E HA -0.141 4.209 4.350 0.000 0.000 0.191 82 E C 1.980 178.577 176.600 -0.004 0.000 0.985 82 E CA 1.243 57.641 56.400 -0.003 0.000 0.801 82 E CB 0.080 29.779 29.700 -0.003 0.000 0.750 82 E HN 0.447 nan 8.360 nan 0.000 0.452 83 A N 1.155 123.973 122.820 -0.004 0.000 1.930 83 A HA -0.161 4.159 4.320 0.000 0.000 0.217 83 A C 1.991 179.572 177.584 -0.005 0.000 1.175 83 A CA 1.262 53.296 52.037 -0.005 0.000 0.627 83 A CB -0.388 18.610 19.000 -0.005 0.000 0.815 83 A HN 0.226 nan 8.150 nan 0.000 0.443 84 E N 0.034 120.231 120.200 -0.005 0.000 2.077 84 E HA -0.157 4.193 4.350 0.000 0.000 0.193 84 E C 1.990 178.587 176.600 -0.005 0.000 0.989 84 E CA 1.117 57.514 56.400 -0.005 0.000 0.800 84 E CB -0.366 29.332 29.700 -0.005 0.000 0.746 84 E HN 0.727 nan 8.360 nan 0.000 0.452 85 I N 1.775 122.343 120.570 -0.005 0.000 2.142 85 I HA -0.274 3.896 4.170 0.000 0.000 0.240 85 I C 1.994 178.108 176.117 -0.005 0.000 1.078 85 I CA 0.881 62.178 61.300 -0.005 0.000 1.343 85 I CB -0.326 37.672 38.000 -0.004 0.000 1.046 85 I HN 0.028 nan 8.210 nan 0.000 0.405 86 N N 0.398 119.095 118.700 -0.005 0.000 2.149 86 N HA -0.156 4.584 4.740 0.000 0.000 0.188 86 N C 1.817 177.323 175.510 -0.006 0.000 1.019 86 N CA 1.810 54.856 53.050 -0.005 0.000 0.857 86 N CB -0.710 37.773 38.487 -0.005 0.000 0.997 86 N HN 0.325 nan 8.380 nan 0.000 0.426 87 T N 1.661 116.211 114.554 -0.007 0.000 2.777 87 T HA 0.033 4.383 4.350 0.000 0.000 0.266 87 T C 2.120 176.815 174.700 -0.008 0.000 1.040 87 T CA 0.543 62.638 62.100 -0.008 0.000 1.141 87 T CB -0.193 68.670 68.868 -0.008 0.000 0.868 87 T HN 0.137 nan 8.240 nan 0.000 0.444 88 L N 0.394 121.613 121.223 -0.008 0.000 2.131 88 L HA -0.079 4.261 4.340 0.000 0.000 0.210 88 L C 2.618 179.483 176.870 -0.008 0.000 1.092 88 L CA 1.249 56.084 54.840 -0.008 0.000 0.759 88 L CB -0.380 41.675 42.059 -0.007 0.000 0.903 88 L HN 0.227 nan 8.230 nan 0.000 0.435 89 K N -0.510 119.886 120.400 -0.007 0.000 2.026 89 K HA -0.122 4.198 4.320 0.000 0.000 0.208 89 K C 2.283 178.878 176.600 -0.008 0.000 1.048 89 K CA 1.646 57.929 56.287 -0.006 0.000 0.929 89 K CB -0.149 32.348 32.500 -0.005 0.000 0.713 89 K HN 0.153 nan 8.250 nan 0.000 0.439 90 S N 1.139 116.834 115.700 -0.009 0.000 2.383 90 S HA -0.094 4.376 4.470 0.000 0.000 0.227 90 S C 1.697 176.289 174.600 -0.013 0.000 1.026 90 S CA 1.179 59.373 58.200 -0.011 0.000 0.981 90 S CB -0.040 63.152 63.200 -0.012 0.000 0.818 90 S HN 0.268 nan 8.310 nan 0.000 0.472 91 K N 0.625 121.017 120.400 -0.012 0.000 2.057 91 K HA 0.004 4.324 4.320 0.000 0.000 0.206 91 K C 2.039 178.632 176.600 -0.012 0.000 1.050 91 K CA 0.823 57.102 56.287 -0.013 0.000 0.935 91 K CB -0.320 32.173 32.500 -0.012 0.000 0.715 91 K HN 0.186 nan 8.250 nan 0.000 0.439 92 L N 2.114 123.330 121.223 -0.011 0.000 2.141 92 L HA -0.116 4.224 4.340 0.000 0.000 0.209 92 L C 1.750 178.615 176.870 -0.008 0.000 1.094 92 L CA 1.707 56.540 54.840 -0.010 0.000 0.763 92 L CB -0.254 41.799 42.059 -0.010 0.000 0.908 92 L HN 0.122 nan 8.230 nan 0.000 0.437 93 E N -0.490 119.705 120.200 -0.008 0.000 2.051 93 E HA -0.253 4.097 4.350 0.000 0.000 0.192 93 E C 2.260 178.853 176.600 -0.011 0.000 0.991 93 E CA 1.444 57.839 56.400 -0.008 0.000 0.799 93 E CB -0.340 29.355 29.700 -0.009 0.000 0.748 93 E HN 0.515 nan 8.360 nan 0.000 0.449 94 L N 1.044 122.257 121.223 -0.016 0.000 2.017 94 L HA -0.190 4.150 4.340 0.000 0.000 0.208 94 L C 2.241 179.104 176.870 -0.012 0.000 1.073 94 L CA 1.518 56.344 54.840 -0.023 0.000 0.745 94 L CB -0.450 41.593 42.059 -0.027 0.000 0.894 94 L HN 0.207 nan 8.230 nan 0.000 0.432 95 T N 0.067 114.618 114.554 -0.005 0.000 2.720 95 T HA -0.224 4.126 4.350 0.000 0.000 0.268 95 T C 1.549 176.267 174.700 0.030 0.000 1.037 95 T CA 2.130 64.235 62.100 0.008 0.000 1.144 95 T CB -0.462 68.403 68.868 -0.004 0.000 0.864 95 T HN 0.509 nan 8.240 nan 0.000 0.444 96 N N 0.296 119.007 118.700 0.020 0.000 2.142 96 N HA -0.053 4.687 4.740 0.000 0.000 0.186 96 N C 2.006 177.534 175.510 0.030 0.000 1.023 96 N CA 0.837 53.909 53.050 0.038 0.000 0.852 96 N CB -0.009 38.489 38.487 0.019 0.000 0.998 96 N HN 0.364 nan 8.380 nan 0.000 0.424 97 K N 0.599 120.999 120.400 -0.001 0.000 2.057 97 K HA -0.132 4.188 4.320 0.000 0.000 0.207 97 K C 1.963 178.558 176.600 -0.008 0.000 1.049 97 K CA 0.836 57.106 56.287 -0.029 0.000 0.931 97 K CB -0.204 32.266 32.500 -0.049 0.000 0.714 97 K HN 0.099 nan 8.250 nan 0.000 0.440 98 L N 0.843 122.074 121.223 0.014 0.000 2.093 98 L HA -0.180 4.160 4.340 0.000 0.000 0.208 98 L C 2.305 179.250 176.870 0.125 0.000 1.085 98 L CA 1.822 56.698 54.840 0.060 0.000 0.755 98 L CB -0.624 41.459 42.059 0.039 0.000 0.904 98 L HN 0.296 nan 8.230 nan 0.000 0.435 99 H N -0.653 118.423 119.070 0.010 0.000 2.357 99 H HA -0.081 4.475 4.556 -0.000 0.000 0.301 99 H C 1.942 177.246 175.328 -0.039 0.000 1.082 99 H CA 1.237 57.284 56.048 -0.001 0.000 1.342 99 H CB 0.343 30.097 29.762 -0.014 0.000 1.389 99 H HN 0.472 nan 8.280 nan 0.000 0.511 100 A N 0.886 123.594 122.820 -0.186 0.000 1.902 100 A HA -0.195 4.125 4.320 0.000 0.000 0.217 100 A C 2.300 179.638 177.584 -0.410 0.000 1.181 100 A CA 1.386 53.137 52.037 -0.477 0.000 0.623 100 A CB -1.189 17.492 19.000 -0.532 0.000 0.818 100 A HN 0.545 nan 8.150 nan 0.000 0.443 101 F N 2.040 121.799 119.950 -0.319 0.000 2.102 101 F HA -0.202 4.325 4.527 -0.000 0.000 0.298 101 F C 2.730 178.415 175.800 -0.192 0.000 1.105 101 F CA 2.112 59.974 58.000 -0.229 0.000 1.239 101 F CB -0.436 38.477 39.000 -0.145 0.000 0.991 101 F HN 0.310 nan 8.300 nan 0.000 0.474 102 S N -0.333 115.276 115.700 -0.151 0.000 2.442 102 S HA -0.155 4.315 4.470 0.000 0.000 0.236 102 S C 1.577 176.024 174.600 -0.255 0.000 1.007 102 S CA 1.045 59.120 58.200 -0.208 0.000 0.965 102 S CB -0.486 62.691 63.200 -0.039 0.000 0.773 102 S HN 0.321 nan 8.310 nan 0.000 0.504 103 M N 1.230 120.644 119.600 -0.309 0.000 2.551 103 M HA 0.339 4.819 4.480 0.000 0.000 0.252 103 M C 1.479 177.695 176.300 -0.140 0.000 1.219 103 M CA -0.005 55.173 55.300 -0.205 0.000 0.978 103 M CB -0.849 31.626 32.600 -0.208 0.000 1.533 103 M HN 0.623 nan 8.290 nan 0.000 0.474 104 G N 0.997 109.650 108.800 -0.245 0.000 2.148 104 G HA2 -0.275 3.685 3.960 0.000 0.000 0.254 104 G HA3 -0.275 3.685 3.960 0.000 0.000 0.254 104 G C 0.370 175.159 174.900 -0.185 0.000 0.981 104 G CA 0.232 45.213 45.100 -0.199 0.000 0.670 104 G HN 0.476 nan 8.290 nan 0.000 0.528 105 K N 0.399 120.591 120.400 -0.347 0.000 2.447 105 K HA 0.326 4.646 4.320 0.000 0.000 0.281 105 K C 0.323 176.814 176.600 -0.182 0.000 1.031 105 K CA 0.086 56.138 56.287 -0.392 0.000 1.019 105 K CB 0.195 32.154 32.500 -0.902 0.000 0.918 105 K HN 0.068 nan 8.250 nan 0.000 0.476 106 K N 1.557 121.907 120.400 -0.083 0.000 2.098 106 K HA 0.124 4.444 4.320 0.000 0.000 0.261 106 K C -0.604 175.984 176.600 -0.020 0.000 0.987 106 K CA -0.323 55.946 56.287 -0.029 0.000 0.916 106 K CB 1.493 33.993 32.500 -0.000 0.000 1.039 106 K HN 0.677 nan 8.250 nan 0.000 0.455 107 S N 0.734 116.435 115.700 0.002 0.000 2.563 107 S HA 0.209 4.679 4.470 0.000 0.000 0.294 107 S C 1.056 175.656 174.600 0.001 0.000 1.279 107 S CA 0.060 58.260 58.200 0.000 0.000 1.069 107 S CB -0.096 63.109 63.200 0.008 0.000 0.828 107 S HN 0.929 nan 8.310 nan 0.000 0.497 108 G N 1.714 110.514 108.800 -0.001 0.000 2.233 108 G HA2 -0.239 3.721 3.960 0.000 0.000 0.270 108 G HA3 -0.239 3.721 3.960 0.000 0.000 0.270 108 G C -0.159 174.748 174.900 0.012 0.000 1.011 108 G CA 0.463 45.567 45.100 0.006 0.000 0.762 108 G HN 0.731 nan 8.290 nan 0.000 0.511 109 K N 0.277 120.686 120.400 0.014 0.000 2.378 109 K HA 0.376 4.696 4.320 0.000 0.000 0.252 109 K C 0.588 177.208 176.600 0.032 0.000 0.931 109 K CA -0.850 55.450 56.287 0.023 0.000 0.794 109 K CB 1.783 34.301 32.500 0.031 0.000 1.181 109 K HN 0.580 nan 8.250 nan 0.000 0.425 110 K N 1.390 121.788 120.400 -0.004 0.000 2.319 110 K HA 0.311 4.631 4.320 0.000 0.000 0.265 110 K C -0.175 176.338 176.600 -0.145 0.000 1.000 110 K CA -0.136 56.109 56.287 -0.070 0.000 0.943 110 K CB 0.116 32.492 32.500 -0.206 0.000 0.950 110 K HN 0.402 nan 8.250 nan 0.000 0.485 111 F N -0.635 119.048 119.950 -0.444 0.000 2.577 111 F HA 0.642 5.169 4.527 0.000 0.000 0.318 111 F C -1.546 173.914 175.800 -0.566 0.000 1.065 111 F CA -1.912 55.823 58.000 -0.442 0.000 0.929 111 F CB 0.856 39.775 39.000 -0.136 0.000 1.237 111 F HN 0.328 nan 8.300 nan 0.000 0.468 112 F N 1.679 121.669 119.950 0.066 0.000 2.492 112 F HA 0.804 5.331 4.527 0.000 0.000 0.327 112 F C -0.433 175.380 175.800 0.021 0.000 1.079 112 F CA -1.247 56.732 58.000 -0.035 0.000 0.967 112 F CB 2.098 41.092 39.000 -0.009 0.000 1.169 112 F HN 0.454 nan 8.300 nan 0.000 0.472 113 V N 0.576 120.589 119.914 0.165 0.000 2.971 113 V HA 0.752 4.872 4.120 0.000 0.000 0.309 113 V C -0.579 175.553 176.094 0.063 0.000 1.130 113 V CA -0.711 61.669 62.300 0.133 0.000 0.964 113 V CB 1.965 33.889 31.823 0.168 0.000 1.029 113 V HN 0.844 nan 8.190 nan 0.000 0.427 114 T N 1.026 115.557 114.554 -0.038 0.000 2.900 114 T HA 0.404 4.755 4.350 0.000 0.000 0.303 114 T C 0.063 174.629 174.700 -0.222 0.000 1.142 114 T CA -0.275 61.734 62.100 -0.151 0.000 1.007 114 T CB 1.695 70.392 68.868 -0.284 0.000 1.156 114 T HN 0.901 nan 8.240 nan 0.000 0.490 115 N N 1.596 120.213 118.700 -0.138 0.000 2.236 115 N HA 0.099 4.839 4.740 0.000 0.000 0.196 115 N C 0.277 175.797 175.510 0.018 0.000 1.114 115 N CA 0.183 53.212 53.050 -0.036 0.000 0.859 115 N CB -0.595 37.910 38.487 0.030 0.000 0.982 115 N HN 0.956 nan 8.380 nan 0.000 0.493 116 H N -1.340 117.760 119.070 0.050 0.000 3.109 116 H HA -0.154 4.402 4.556 -0.000 0.000 0.245 116 H C -0.597 174.750 175.328 0.032 0.000 1.187 116 H CA 1.151 57.222 56.048 0.038 0.000 1.136 116 H CB -1.637 28.144 29.762 0.032 0.000 1.243 116 H HN 0.511 nan 8.280 nan 0.000 0.328 117 E N 1.513 121.767 120.200 0.089 0.000 2.266 117 E HA 0.302 4.652 4.350 0.000 0.000 0.277 117 E C -0.098 176.541 176.600 0.065 0.000 1.018 117 E CA -0.872 55.570 56.400 0.071 0.000 0.840 117 E CB 0.738 30.471 29.700 0.055 0.000 1.082 117 E HN 0.177 nan 8.360 nan 0.000 0.395 118 R N 4.520 125.050 120.500 0.051 0.000 2.407 118 R HA 0.510 4.850 4.340 0.000 0.000 0.303 118 R C 0.049 176.389 176.300 0.066 0.000 0.981 118 R CA -0.400 55.725 56.100 0.042 0.000 0.905 118 R CB 1.217 31.505 30.300 -0.020 0.000 1.099 118 R HN 0.666 nan 8.270 nan 0.000 0.459 119 M N -0.242 119.437 119.600 0.132 0.000 2.895 119 M HA 0.486 4.966 4.480 0.000 0.000 0.271 119 M C -3.086 173.378 176.300 0.272 0.000 1.174 119 M CA -2.275 53.109 55.300 0.140 0.000 0.816 119 M CB 2.274 34.927 32.600 0.088 0.000 1.647 119 M HN 0.062 nan 8.290 nan 0.000 0.506 120 P HA 0.169 nan 4.420 nan 0.000 0.272 120 P C 0.033 177.339 177.300 0.010 0.000 1.230 120 P CA -0.261 62.962 63.100 0.206 0.000 0.788 120 P CB 0.326 32.083 31.700 0.094 0.000 0.949 121 F N 2.287 121.908 119.950 -0.547 0.000 2.115 121 F HA -0.288 4.239 4.527 0.000 0.000 0.300 121 F C 2.246 177.826 175.800 -0.366 0.000 1.092 121 F CA 2.634 60.109 58.000 -0.875 0.000 1.245 121 F CB -0.943 37.420 39.000 -1.063 0.000 0.995 121 F HN 0.308 nan 8.300 nan 0.000 0.481 122 S N -0.281 115.272 115.700 -0.245 0.000 2.383 122 S HA -0.266 4.205 4.470 0.000 0.000 0.229 122 S C 1.957 176.410 174.600 -0.244 0.000 1.030 122 S CA 1.530 59.587 58.200 -0.238 0.000 1.002 122 S CB -0.743 62.404 63.200 -0.089 0.000 0.829 122 S HN 0.531 nan 8.310 nan 0.000 0.467 123 K N 0.693 120.992 120.400 -0.169 0.000 2.155 123 K HA 0.096 4.416 4.320 0.000 0.000 0.203 123 K C 2.087 178.598 176.600 -0.148 0.000 1.052 123 K CA 1.057 57.274 56.287 -0.116 0.000 0.948 123 K CB -0.371 32.102 32.500 -0.045 0.000 0.728 123 K HN 0.284 nan 8.250 nan 0.000 0.448 124 V N 1.871 121.654 119.914 -0.218 0.000 2.307 124 V HA -0.232 3.888 4.120 0.000 0.000 0.245 124 V C 2.113 178.032 176.094 -0.292 0.000 1.045 124 V CA 1.620 63.797 62.300 -0.205 0.000 1.024 124 V CB -0.368 31.339 31.823 -0.193 0.000 0.651 124 V HN 0.258 nan 8.190 nan 0.000 0.449 125 K N 0.252 120.357 120.400 -0.491 0.000 2.032 125 K HA -0.191 4.129 4.320 0.000 0.000 0.209 125 K C 2.337 178.795 176.600 -0.236 0.000 1.048 125 K CA 1.636 57.670 56.287 -0.421 0.000 0.927 125 K CB -0.468 31.721 32.500 -0.520 0.000 0.712 125 K HN 0.472 nan 8.250 nan 0.000 0.441 126 A N 1.435 124.137 122.820 -0.197 0.000 1.877 126 A HA -0.176 4.144 4.320 0.000 0.000 0.216 126 A C 2.095 179.625 177.584 -0.089 0.000 1.186 126 A CA 1.258 53.224 52.037 -0.120 0.000 0.620 126 A CB -0.568 18.374 19.000 -0.096 0.000 0.822 126 A HN 0.248 nan 8.150 nan 0.000 0.443 127 L N -0.037 121.133 121.223 -0.088 0.000 1.994 127 L HA -0.167 4.174 4.340 0.000 0.000 0.208 127 L C 2.495 179.338 176.870 -0.046 0.000 1.071 127 L CA 2.310 57.119 54.840 -0.051 0.000 0.745 127 L CB -1.046 40.990 42.059 -0.038 0.000 0.892 127 L HN 0.476 nan 8.230 nan 0.000 0.431 128 c N -0.924 117.623 118.600 -0.088 0.000 2.425 128 c HA -0.110 4.461 4.570 0.000 0.000 0.277 128 c C 2.880 176.913 174.090 -0.095 0.000 1.280 128 c CA 1.080 57.341 56.329 -0.112 0.000 1.744 128 c CB -1.252 41.145 42.510 -0.189 0.000 1.989 128 c HN 0.645 nan 8.230 nan 0.000 0.491 129 S N 0.232 115.877 115.700 -0.092 0.000 2.368 129 S HA -0.217 4.254 4.470 0.000 0.000 0.225 129 S C 1.806 176.392 174.600 -0.023 0.000 1.030 129 S CA 1.402 59.563 58.200 -0.065 0.000 0.999 129 S CB -0.426 62.731 63.200 -0.071 0.000 0.844 129 S HN 0.747 nan 8.310 nan 0.000 0.459 130 E N 0.685 120.875 120.200 -0.017 0.000 2.265 130 E HA -0.053 4.297 4.350 0.000 0.000 0.196 130 E C 1.185 177.808 176.600 0.038 0.000 0.996 130 E CA 0.653 57.056 56.400 0.004 0.000 0.832 130 E CB -0.030 29.669 29.700 -0.002 0.000 0.756 130 E HN 0.450 nan 8.360 nan 0.000 0.491 131 L N 0.129 121.395 121.223 0.072 0.000 2.628 131 L HA 0.203 4.544 4.340 0.000 0.000 0.229 131 L C 0.196 177.215 176.870 0.248 0.000 1.137 131 L CA -0.219 54.721 54.840 0.167 0.000 0.909 131 L CB 0.251 42.478 42.059 0.280 0.000 1.137 131 L HN 0.034 nan 8.230 nan 0.000 0.470 132 R N 0.072 120.648 120.500 0.127 0.000 3.656 132 R HA -0.130 4.210 4.340 0.000 0.000 0.297 132 R C 0.234 176.594 176.300 0.100 0.000 1.166 132 R CA 0.724 56.888 56.100 0.107 0.000 0.799 132 R CB -2.438 27.935 30.300 0.122 0.000 1.285 132 R HN 0.515 nan 8.270 nan 0.000 0.477 133 G N -0.972 107.778 108.800 -0.082 0.000 3.251 133 G HA2 0.769 4.729 3.960 0.000 0.000 0.248 133 G HA3 0.769 4.729 3.960 0.000 0.000 0.248 133 G C -0.255 174.432 174.900 -0.356 0.000 1.320 133 G CA 0.395 45.195 45.100 -0.501 0.000 0.982 133 G HN 0.235 nan 8.290 nan 0.000 0.575 134 T N -3.473 110.828 114.554 -0.422 0.000 2.841 134 T HA 0.557 4.907 4.350 0.000 0.000 0.296 134 T C -0.725 173.846 174.700 -0.215 0.000 1.166 134 T CA -0.610 61.346 62.100 -0.240 0.000 1.007 134 T CB 1.303 70.079 68.868 -0.155 0.000 1.253 134 T HN 0.603 nan 8.240 nan 0.000 0.511 135 V N 1.925 121.763 119.914 -0.125 0.000 2.479 135 V HA 0.484 4.604 4.120 0.000 0.000 0.281 135 V C 1.402 177.494 176.094 -0.002 0.000 1.031 135 V CA -0.391 61.872 62.300 -0.061 0.000 1.038 135 V CB -0.243 31.572 31.823 -0.014 0.000 0.981 135 V HN 1.279 nan 8.190 nan 0.000 0.478 136 A N 6.928 129.763 122.820 0.025 0.000 2.600 136 A HA 0.189 4.509 4.320 0.000 0.000 0.244 136 A C -0.110 177.493 177.584 0.032 0.000 1.016 136 A CA 0.654 52.750 52.037 0.098 0.000 0.778 136 A CB -0.429 18.589 19.000 0.030 0.000 0.920 136 A HN 0.767 nan 8.150 nan 0.000 0.513 137 I N 5.421 126.046 120.570 0.093 0.000 2.439 137 I HA 0.298 4.468 4.170 0.000 0.000 0.285 137 I C -2.284 173.876 176.117 0.071 0.000 1.021 137 I CA -2.086 59.238 61.300 0.039 0.000 1.091 137 I CB 2.632 40.629 38.000 -0.005 0.000 1.242 137 I HN 0.474 nan 8.210 nan 0.000 0.439 138 P HA 0.272 nan 4.420 nan 0.000 0.287 138 P C -0.166 177.307 177.300 0.289 0.000 1.307 138 P CA -0.506 62.692 63.100 0.162 0.000 0.777 138 P CB 1.688 33.563 31.700 0.291 0.000 0.883 139 R N 3.209 123.774 120.500 0.107 0.000 2.290 139 R HA 0.126 4.466 4.340 0.000 0.000 0.197 139 R C 0.243 176.475 176.300 -0.113 0.000 0.913 139 R CA 0.439 56.588 56.100 0.082 0.000 1.040 139 R CB -0.076 30.225 30.300 0.001 0.000 0.992 139 R HN 0.647 nan 8.270 nan 0.000 0.500 140 N N -3.805 114.600 118.700 -0.490 0.000 3.116 140 N HA 0.233 4.973 4.740 0.000 0.000 0.244 140 N C -0.085 174.770 175.510 -1.092 0.000 1.485 140 N CA -0.172 52.331 53.050 -0.911 0.000 0.884 140 N CB 0.316 38.594 38.487 -0.348 0.000 1.415 140 N HN -0.176 nan 8.380 nan 0.000 0.524 141 A N -0.602 121.722 122.820 -0.826 0.000 2.024 141 A HA -0.183 4.137 4.320 0.000 0.000 0.220 141 A C 1.719 179.210 177.584 -0.154 0.000 1.164 141 A CA 1.766 53.604 52.037 -0.332 0.000 0.643 141 A CB -0.892 18.046 19.000 -0.104 0.000 0.806 141 A HN 0.785 nan 8.150 nan 0.000 0.451 142 E N 0.041 120.154 120.200 -0.145 0.000 2.028 142 E HA -0.195 4.156 4.350 0.000 0.000 0.190 142 E C 1.848 178.433 176.600 -0.025 0.000 0.984 142 E CA 1.253 57.619 56.400 -0.056 0.000 0.800 142 E CB -0.167 29.513 29.700 -0.033 0.000 0.758 142 E HN 0.751 nan 8.360 nan 0.000 0.448 143 E N 0.375 120.558 120.200 -0.029 0.000 2.160 143 E HA -0.208 4.142 4.350 0.000 0.000 0.195 143 E C 1.939 178.484 176.600 -0.092 0.000 0.991 143 E CA 1.062 57.478 56.400 0.027 0.000 0.810 143 E CB -0.221 29.534 29.700 0.092 0.000 0.742 143 E HN 0.224 nan 8.360 nan 0.000 0.466 144 N N 1.168 119.842 118.700 -0.042 0.000 2.120 144 N HA -0.193 4.547 4.740 0.000 0.000 0.188 144 N C 1.736 177.243 175.510 -0.006 0.000 1.024 144 N CA 1.303 54.383 53.050 0.050 0.000 0.852 144 N CB 0.079 38.703 38.487 0.229 0.000 1.003 144 N HN -0.028 nan 8.380 nan 0.000 0.424 145 K N -0.341 120.054 120.400 -0.008 0.000 2.103 145 K HA 0.053 4.373 4.320 0.000 0.000 0.204 145 K C 1.853 178.442 176.600 -0.019 0.000 1.052 145 K CA 0.971 57.256 56.287 -0.004 0.000 0.945 145 K CB -0.151 32.352 32.500 0.006 0.000 0.722 145 K HN 0.222 nan 8.250 nan 0.000 0.443 146 A N 1.230 124.037 122.820 -0.022 0.000 1.902 146 A HA -0.147 4.173 4.320 0.000 0.000 0.217 146 A C 2.056 179.582 177.584 -0.097 0.000 1.181 146 A CA 1.505 53.554 52.037 0.019 0.000 0.623 146 A CB -0.589 18.512 19.000 0.168 0.000 0.818 146 A HN 0.324 nan 8.150 nan 0.000 0.443 147 I N 0.221 120.580 120.570 -0.351 0.000 2.202 147 I HA -0.331 3.839 4.170 0.000 0.000 0.242 147 I C 2.890 178.905 176.117 -0.170 0.000 1.091 147 I CA 1.775 62.808 61.300 -0.445 0.000 1.368 147 I CB -0.538 37.102 38.000 -0.599 0.000 1.058 147 I HN 0.645 nan 8.210 nan 0.000 0.410 148 Q N 0.624 120.365 119.800 -0.099 0.000 2.226 148 Q HA -0.217 4.123 4.340 0.000 0.000 0.204 148 Q C 1.773 177.770 176.000 -0.005 0.000 0.975 148 Q CA 1.246 57.029 55.803 -0.034 0.000 0.866 148 Q CB -0.256 28.479 28.738 -0.005 0.000 0.915 148 Q HN 0.397 nan 8.270 nan 0.000 0.440 149 E N 0.675 120.875 120.200 -0.001 0.000 2.107 149 E HA -0.078 4.272 4.350 0.000 0.000 0.191 149 E C 2.149 178.782 176.600 0.055 0.000 0.982 149 E CA 1.143 57.560 56.400 0.029 0.000 0.809 149 E CB 0.080 29.802 29.700 0.036 0.000 0.756 149 E HN 0.319 nan 8.360 nan 0.000 0.459 150 V N 1.029 120.974 119.914 0.052 0.000 2.407 150 V HA -0.116 4.004 4.120 0.000 0.000 0.245 150 V C 2.380 178.523 176.094 0.082 0.000 1.041 150 V CA 1.534 63.883 62.300 0.082 0.000 1.040 150 V CB -0.715 31.169 31.823 0.102 0.000 0.671 150 V HN 0.202 nan 8.190 nan 0.000 0.455 151 A N -1.150 121.694 122.820 0.039 0.000 1.898 151 A HA -0.152 4.168 4.320 0.000 0.000 0.216 151 A C 1.863 179.517 177.584 0.117 0.000 1.181 151 A CA 1.943 54.011 52.037 0.052 0.000 0.620 151 A CB -0.152 18.852 19.000 0.005 0.000 0.819 151 A HN 0.436 nan 8.150 nan 0.000 0.442 152 K N -2.268 118.182 120.400 0.083 0.000 4.018 152 K HA -0.185 4.135 4.320 0.000 0.000 0.416 152 K C 0.843 177.473 176.600 0.049 0.000 0.464 152 K CA 2.335 58.665 56.287 0.071 0.000 1.816 152 K CB -2.684 29.870 32.500 0.090 0.000 0.928 152 K HN 0.782 nan 8.250 nan 0.000 0.497 153 T N -1.033 113.556 114.554 0.059 0.000 2.768 153 T HA 0.557 4.907 4.350 0.000 0.000 0.268 153 T C 0.261 174.983 174.700 0.036 0.000 0.969 153 T CA -0.104 62.022 62.100 0.043 0.000 1.008 153 T CB 1.596 70.491 68.868 0.046 0.000 1.371 153 T HN 0.259 nan 8.240 nan 0.000 0.587 154 S N -0.047 115.684 115.700 0.051 0.000 2.549 154 S HA 0.611 5.082 4.470 0.000 0.000 0.279 154 S C -0.143 174.476 174.600 0.032 0.000 1.321 154 S CA -0.754 57.472 58.200 0.043 0.000 1.054 154 S CB 0.043 63.318 63.200 0.125 0.000 0.899 154 S HN 1.246 nan 8.310 nan 0.000 0.497 155 A N 2.397 125.168 122.820 -0.081 0.000 2.475 155 A HA 0.734 5.054 4.320 0.000 0.000 0.301 155 A C -0.735 176.759 177.584 -0.149 0.000 1.059 155 A CA -0.853 51.141 52.037 -0.072 0.000 0.710 155 A CB 0.631 19.614 19.000 -0.027 0.000 1.288 155 A HN 0.665 nan 8.150 nan 0.000 0.408 156 F N 0.805 120.766 119.950 0.017 0.000 2.459 156 F HA 0.456 4.983 4.527 -0.000 0.000 0.346 156 F C 0.545 176.325 175.800 -0.034 0.000 1.128 156 F CA 0.378 58.384 58.000 0.010 0.000 1.268 156 F CB 0.642 39.797 39.000 0.258 0.000 1.161 156 F HN 0.351 nan 8.300 nan 0.000 0.583 157 L N 1.129 122.424 121.223 0.120 0.000 2.319 157 L HA 0.492 4.832 4.340 0.000 0.000 0.267 157 L C 0.845 177.781 176.870 0.110 0.000 1.011 157 L CA -1.031 53.782 54.840 -0.046 0.000 0.818 157 L CB 1.678 43.496 42.059 -0.401 0.000 1.316 157 L HN 0.713 nan 8.230 nan 0.000 0.432 158 G N 2.666 111.533 108.800 0.113 0.000 3.284 158 G HA2 0.422 4.382 3.960 0.000 0.000 0.251 158 G HA3 0.422 4.382 3.960 0.000 0.000 0.251 158 G C -0.185 174.830 174.900 0.192 0.000 0.913 158 G CA 0.139 45.369 45.100 0.217 0.000 1.947 158 G HN 0.338 nan 8.290 nan 0.000 0.635 159 I N 0.793 121.406 120.570 0.071 0.000 2.607 159 I HA 0.496 4.666 4.170 0.000 0.000 0.290 159 I C -0.240 175.905 176.117 0.047 0.000 1.129 159 I CA -0.658 60.672 61.300 0.050 0.000 1.042 159 I CB 2.764 40.702 38.000 -0.103 0.000 1.242 159 I HN 0.205 nan 8.210 nan 0.000 0.421 160 T N 0.042 114.672 114.554 0.126 0.000 2.821 160 T HA 0.383 4.733 4.350 0.000 0.000 0.306 160 T C -1.071 173.548 174.700 -0.135 0.000 1.313 160 T CA -0.749 61.379 62.100 0.046 0.000 1.012 160 T CB 2.093 70.858 68.868 -0.171 0.000 1.298 160 T HN 0.638 nan 8.240 nan 0.000 0.502 161 D N -0.362 119.735 120.400 -0.504 0.000 2.772 161 D HA 0.192 4.832 4.640 0.000 0.000 0.272 161 D C 0.610 176.706 176.300 -0.340 0.000 1.314 161 D CA -0.446 53.152 54.000 -0.671 0.000 0.835 161 D CB 0.248 40.233 40.800 -1.357 0.000 1.080 161 D HN 0.757 nan 8.370 nan 0.000 0.482 162 E N -0.133 119.946 120.200 -0.201 0.000 2.150 162 E HA -0.077 4.273 4.350 0.000 0.000 0.193 162 E C 1.825 178.372 176.600 -0.087 0.000 0.985 162 E CA 0.689 57.019 56.400 -0.116 0.000 0.814 162 E CB 0.443 30.103 29.700 -0.067 0.000 0.752 162 E HN 0.142 nan 8.360 nan 0.000 0.466 163 V N 0.452 120.315 119.914 -0.085 0.000 2.379 163 V HA -0.090 4.030 4.120 0.000 0.000 0.245 163 V C 0.851 176.906 176.094 -0.065 0.000 1.044 163 V CA 1.294 63.559 62.300 -0.057 0.000 1.036 163 V CB 0.094 31.893 31.823 -0.039 0.000 0.664 163 V HN 0.136 nan 8.190 nan 0.000 0.453 164 T N 0.196 114.692 114.554 -0.096 0.000 3.066 164 T HA 0.298 4.648 4.350 0.000 0.000 0.318 164 T C -0.716 173.904 174.700 -0.134 0.000 0.979 164 T CA -0.487 61.560 62.100 -0.088 0.000 1.025 164 T CB 1.821 70.651 68.868 -0.064 0.000 1.002 164 T HN 0.275 nan 8.240 nan 0.000 0.453 165 E N 1.791 121.919 120.200 -0.119 0.000 2.653 165 E HA 0.277 4.627 4.350 0.000 0.000 0.264 165 E C 1.476 177.993 176.600 -0.140 0.000 0.949 165 E CA 1.994 58.311 56.400 -0.139 0.000 0.953 165 E CB -0.283 29.371 29.700 -0.076 0.000 0.925 165 E HN 0.955 nan 8.360 nan 0.000 0.475 166 G N 3.785 112.469 108.800 -0.194 0.000 2.253 166 G HA2 -0.336 3.624 3.960 0.000 0.000 0.251 166 G HA3 -0.336 3.624 3.960 0.000 0.000 0.251 166 G C 0.029 174.869 174.900 -0.100 0.000 0.998 166 G CA 0.440 45.473 45.100 -0.111 0.000 0.621 166 G HN 0.542 nan 8.290 nan 0.000 0.524 167 Q N 0.254 119.943 119.800 -0.184 0.000 2.431 167 Q HA 0.602 4.942 4.340 0.000 0.000 0.249 167 Q C -0.701 175.191 176.000 -0.180 0.000 1.025 167 Q CA -0.601 55.145 55.803 -0.095 0.000 0.835 167 Q CB 0.635 29.337 28.738 -0.059 0.000 1.207 167 Q HN 0.306 nan 8.270 nan 0.000 0.490 168 F N 2.740 122.709 119.950 0.033 0.000 2.443 168 F HA 0.330 4.857 4.527 0.000 0.000 0.353 168 F C 0.506 176.266 175.800 -0.066 0.000 1.101 168 F CA 0.157 58.174 58.000 0.028 0.000 1.226 168 F CB 0.648 39.742 39.000 0.157 0.000 1.140 168 F HN 0.281 nan 8.300 nan 0.000 0.557 169 M N 2.560 122.185 119.600 0.041 0.000 2.658 169 M HA 0.337 4.817 4.480 0.000 0.000 0.295 169 M C -1.132 175.121 176.300 -0.078 0.000 1.248 169 M CA -0.983 54.267 55.300 -0.082 0.000 0.843 169 M CB 1.870 34.461 32.600 -0.016 0.000 1.749 169 M HN 0.320 nan 8.290 nan 0.000 0.464 170 Y N 0.182 120.546 120.300 0.105 0.000 2.336 170 Y HA 0.167 4.717 4.550 0.000 0.000 0.331 170 Y C 1.668 177.614 175.900 0.076 0.000 1.211 170 Y CA -0.396 57.754 58.100 0.085 0.000 1.346 170 Y CB 0.276 38.781 38.460 0.076 0.000 1.271 170 Y HN 0.506 nan 8.280 nan 0.000 0.538 171 V N -1.275 118.791 119.914 0.253 0.000 2.720 171 V HA -0.182 3.938 4.120 0.000 0.000 0.256 171 V C 1.168 177.339 176.094 0.129 0.000 1.082 171 V CA 2.008 64.413 62.300 0.174 0.000 1.101 171 V CB -1.495 30.432 31.823 0.174 0.000 0.693 171 V HN 0.920 nan 8.190 nan 0.000 0.479 172 T N -1.927 112.717 114.554 0.151 0.000 3.188 172 T HA 0.540 4.890 4.350 0.000 0.000 0.250 172 T C 0.962 175.737 174.700 0.126 0.000 1.077 172 T CA 0.398 62.557 62.100 0.099 0.000 0.967 172 T CB -0.562 68.334 68.868 0.046 0.000 1.006 172 T HN 1.803 nan 8.240 nan 0.000 0.552 173 G N -0.324 108.576 108.800 0.166 0.000 2.705 173 G HA2 0.427 4.387 3.960 0.000 0.000 0.686 173 G HA3 0.427 4.387 3.960 0.000 0.000 0.686 173 G C 0.073 175.104 174.900 0.219 0.000 1.285 173 G CA -0.575 44.614 45.100 0.149 0.000 0.800 173 G HN 1.928 nan 8.290 nan 0.000 0.611 174 G N 0.350 109.241 108.800 0.151 0.000 2.692 174 G HA2 0.386 4.346 3.960 0.000 0.000 0.686 174 G HA3 0.386 4.346 3.960 0.000 0.000 0.686 174 G C 0.183 175.123 174.900 0.067 0.000 1.243 174 G CA 0.583 45.776 45.100 0.156 0.000 0.782 174 G HN 2.222 nan 8.290 nan 0.000 0.625 175 R N 1.204 121.725 120.500 0.034 0.000 2.637 175 R HA 0.604 4.944 4.340 0.000 0.000 0.269 175 R C 0.564 176.786 176.300 -0.130 0.000 1.089 175 R CA -0.781 55.290 56.100 -0.048 0.000 1.177 175 R CB 0.640 30.954 30.300 0.023 0.000 1.091 175 R HN 0.497 nan 8.270 nan 0.000 0.540 176 L N 1.543 122.657 121.223 -0.182 0.000 2.490 176 L HA 0.009 4.349 4.340 0.000 0.000 0.274 176 L C 1.377 178.338 176.870 0.151 0.000 1.201 176 L CA 0.225 54.996 54.840 -0.114 0.000 0.869 176 L CB 0.995 43.062 42.059 0.013 0.000 1.123 176 L HN 0.976 nan 8.230 nan 0.000 0.484 177 T N -0.954 113.805 114.554 0.341 0.000 2.990 177 T HA 0.077 4.427 4.350 0.000 0.000 0.249 177 T C -0.178 174.697 174.700 0.291 0.000 1.039 177 T CA 0.001 62.273 62.100 0.286 0.000 1.036 177 T CB 0.125 69.169 68.868 0.294 0.000 0.994 177 T HN 0.423 nan 8.240 nan 0.000 0.489 178 Y N 2.146 122.559 120.300 0.189 0.000 2.504 178 Y HA 0.604 5.154 4.550 0.000 0.000 0.344 178 Y C -1.421 174.463 175.900 -0.027 0.000 1.023 178 Y CA -1.280 56.865 58.100 0.074 0.000 1.020 178 Y CB 2.129 40.651 38.460 0.103 0.000 1.282 178 Y HN 0.249 nan 8.280 nan 0.000 0.454 179 S N 3.343 118.279 115.700 -1.274 0.000 2.550 179 S HA 0.442 4.912 4.470 0.000 0.000 0.270 179 S C -1.505 171.893 174.600 -2.004 0.000 1.145 179 S CA -0.943 56.178 58.200 -1.797 0.000 0.852 179 S CB 1.787 64.469 63.200 -0.864 0.000 1.119 179 S HN 0.677 nan 8.310 nan 0.000 0.465 180 N N 0.343 117.494 118.700 -2.582 0.000 2.622 180 N HA 0.277 5.018 4.740 0.000 0.000 0.304 180 N C -1.650 173.221 175.510 -1.065 0.000 1.844 180 N CA -0.548 51.595 53.050 -1.512 0.000 0.886 180 N CB 0.075 37.818 38.487 -1.242 0.000 1.366 180 N HN 0.750 nan 8.380 nan 0.000 0.491 181 W N 2.106 122.983 121.300 -0.706 0.000 2.347 181 W HA 0.066 4.726 4.660 0.000 0.000 0.333 181 W C 1.278 177.676 176.519 -0.202 0.000 1.383 181 W CA -0.357 56.806 57.345 -0.303 0.000 1.283 181 W CB 0.603 29.925 29.460 -0.229 0.000 1.253 181 W HN 0.011 nan 8.180 nan 0.000 0.563 182 K N 3.817 124.344 120.400 0.211 0.000 2.230 182 K HA 0.027 4.347 4.320 0.000 0.000 0.253 182 K C 0.452 177.088 176.600 0.061 0.000 1.008 182 K CA -0.573 55.770 56.287 0.092 0.000 0.910 182 K CB 0.442 33.000 32.500 0.096 0.000 0.994 182 K HN 0.350 nan 8.250 nan 0.000 0.495 183 K N 2.297 122.704 120.400 0.012 0.000 2.491 183 K HA -0.151 4.169 4.320 0.000 0.000 0.279 183 K C -0.846 175.737 176.600 -0.028 0.000 1.026 183 K CA 0.993 57.271 56.287 -0.014 0.000 1.070 183 K CB 0.052 32.539 32.500 -0.022 0.000 0.887 183 K HN 0.721 nan 8.250 nan 0.000 0.481 184 D N 2.237 122.607 120.400 -0.049 0.000 3.051 184 D HA -0.145 4.495 4.640 0.000 0.000 0.218 184 D C -0.812 175.432 176.300 -0.093 0.000 1.129 184 D CA 0.902 54.859 54.000 -0.072 0.000 0.868 184 D CB -0.481 40.275 40.800 -0.073 0.000 1.100 184 D HN 0.556 nan 8.370 nan 0.000 0.429 185 Q N -0.079 119.655 119.800 -0.110 0.000 2.372 185 Q HA 0.507 4.847 4.340 0.000 0.000 0.273 185 Q C -2.399 173.252 176.000 -0.583 0.000 1.078 185 Q CA -1.418 54.267 55.803 -0.197 0.000 0.806 185 Q CB 2.866 31.647 28.738 0.073 0.000 1.332 185 Q HN 0.050 nan 8.270 nan 0.000 0.435 186 P HA 0.278 nan 4.420 nan 0.000 0.284 186 P C -0.466 176.686 177.300 -0.248 0.000 1.258 186 P CA -0.250 62.458 63.100 -0.654 0.000 0.824 186 P CB 1.299 32.446 31.700 -0.921 0.000 1.038 187 D N -1.087 119.275 120.400 -0.064 0.000 2.525 187 D HA 0.020 4.660 4.640 0.000 0.000 0.231 187 D C 0.120 176.496 176.300 0.126 0.000 1.216 187 D CA -0.131 53.883 54.000 0.024 0.000 0.813 187 D CB -0.913 39.905 40.800 0.031 0.000 1.108 187 D HN 0.322 nan 8.370 nan 0.000 0.524 188 D N 0.026 120.526 120.400 0.166 0.000 2.697 188 D HA -0.239 4.402 4.640 0.000 0.000 0.238 188 D C -1.008 175.462 176.300 0.283 0.000 1.152 188 D CA 0.466 54.586 54.000 0.199 0.000 0.666 188 D CB -1.340 39.534 40.800 0.124 0.000 1.037 188 D HN 0.407 nan 8.370 nan 0.000 0.423 189 W N 1.115 122.494 121.300 0.132 0.000 2.251 189 W HA 0.291 4.951 4.660 -0.000 0.000 0.327 189 W C 0.463 177.092 176.519 0.183 0.000 1.361 189 W CA -0.355 57.079 57.345 0.148 0.000 1.234 189 W CB 0.161 29.701 29.460 0.133 0.000 1.212 189 W HN 0.256 nan 8.180 nan 0.000 0.557 190 Y N 3.680 123.649 120.300 -0.551 0.000 2.503 190 Y HA 0.157 4.708 4.550 0.000 0.000 0.277 190 Y C 2.203 177.287 175.900 -1.361 0.000 1.102 190 Y CA 1.641 59.285 58.100 -0.760 0.000 1.261 190 Y CB -0.167 38.053 38.460 -0.400 0.000 1.096 190 Y HN 0.587 nan 8.280 nan 0.000 0.546 191 G N -0.218 107.590 108.800 -1.653 0.000 2.564 191 G HA2 -0.366 3.594 3.960 0.000 0.000 0.217 191 G HA3 -0.366 3.594 3.960 0.000 0.000 0.217 191 G C 1.095 175.147 174.900 -1.414 0.000 1.120 191 G CA 1.271 45.540 45.100 -1.386 0.000 0.752 191 G HN 0.741 nan 8.290 nan 0.000 0.558 192 H N -1.545 116.639 119.070 -1.475 0.000 2.457 192 H HA 0.198 4.754 4.556 0.000 0.000 0.297 192 H C 2.141 177.296 175.328 -0.289 0.000 1.092 192 H CA 0.937 56.643 56.048 -0.570 0.000 1.309 192 H CB -0.536 29.078 29.762 -0.246 0.000 1.382 192 H HN 0.429 nan 8.280 nan 0.000 0.535 193 G N -0.223 108.279 108.800 -0.498 0.000 2.175 193 G HA2 -0.277 3.683 3.960 0.000 0.000 0.244 193 G HA3 -0.277 3.683 3.960 0.000 0.000 0.244 193 G C 0.910 175.762 174.900 -0.081 0.000 0.982 193 G CA 0.347 45.314 45.100 -0.221 0.000 0.641 193 G HN 0.461 nan 8.290 nan 0.000 0.527 194 L N 0.822 122.121 121.223 0.126 0.000 2.509 194 L HA 0.503 4.844 4.340 0.000 0.000 0.222 194 L C 1.582 178.448 176.870 -0.007 0.000 1.123 194 L CA 0.996 55.892 54.840 0.093 0.000 0.856 194 L CB 0.050 42.166 42.059 0.095 0.000 0.985 194 L HN 1.200 nan 8.230 nan 0.000 0.456 195 G N -0.839 107.841 108.800 -0.200 0.000 2.719 195 G HA2 0.288 4.248 3.960 0.000 0.000 0.686 195 G HA3 0.288 4.248 3.960 0.000 0.000 0.686 195 G C 0.073 174.819 174.900 -0.256 0.000 1.201 195 G CA -0.615 44.290 45.100 -0.326 0.000 0.768 195 G HN 0.641 nan 8.290 nan 0.000 0.629 196 G N -0.286 108.306 108.800 -0.347 0.000 2.828 196 G HA2 0.474 4.434 3.960 0.000 0.000 0.463 196 G HA3 0.474 4.434 3.960 0.000 0.000 0.463 196 G C 1.275 176.128 174.900 -0.079 0.000 1.394 196 G CA 0.758 45.817 45.100 -0.068 0.000 0.862 196 G HN 2.452 nan 8.290 nan 0.000 0.540 197 G N -1.068 107.801 108.800 0.114 0.000 3.286 197 G HA2 0.585 4.545 3.960 0.000 0.000 0.173 197 G HA3 0.585 4.545 3.960 0.000 0.000 0.173 197 G C -0.142 174.892 174.900 0.223 0.000 1.704 197 G CA 0.500 45.712 45.100 0.187 0.000 1.041 197 G HN 0.865 nan 8.290 nan 0.000 0.561 198 E N -0.173 120.130 120.200 0.172 0.000 2.283 198 E HA 0.278 4.628 4.350 0.000 0.000 0.258 198 E C -1.164 175.516 176.600 0.132 0.000 0.893 198 E CA -0.413 56.073 56.400 0.143 0.000 0.798 198 E CB 2.118 31.951 29.700 0.220 0.000 1.242 198 E HN 0.234 nan 8.360 nan 0.000 0.414 199 D N 0.945 121.383 120.400 0.063 0.000 2.441 199 D HA 0.119 4.759 4.640 0.000 0.000 0.210 199 D C -0.006 176.309 176.300 0.025 0.000 1.102 199 D CA 0.201 54.203 54.000 0.002 0.000 0.840 199 D CB 0.471 41.226 40.800 -0.075 0.000 0.990 199 D HN 0.248 nan 8.370 nan 0.000 0.505 200 c N -0.087 118.533 118.600 0.033 0.000 2.423 200 c HA 0.755 5.325 4.570 0.000 0.000 0.378 200 c C 0.028 174.184 174.090 0.110 0.000 1.244 200 c CA -0.614 55.662 56.329 -0.088 0.000 1.978 200 c CB 2.044 44.415 42.510 -0.232 0.000 2.252 200 c HN -0.100 nan 8.230 nan 0.000 0.526 201 V N 1.114 121.031 119.914 0.005 0.000 2.841 201 V HA 0.680 4.800 4.120 0.000 0.000 0.310 201 V C -0.183 175.797 176.094 -0.190 0.000 1.090 201 V CA -0.311 61.933 62.300 -0.094 0.000 0.930 201 V CB 2.194 33.808 31.823 -0.349 0.000 1.014 201 V HN 1.047 nan 8.190 nan 0.000 0.425 202 T N 1.603 115.987 114.554 -0.283 0.000 2.887 202 T HA 0.761 5.111 4.350 0.000 0.000 0.288 202 T C -0.655 173.861 174.700 -0.307 0.000 1.021 202 T CA -0.540 61.334 62.100 -0.377 0.000 1.000 202 T CB 2.104 70.609 68.868 -0.605 0.000 1.034 202 T HN 0.619 nan 8.240 nan 0.000 0.467 203 I N 3.605 124.013 120.570 -0.270 0.000 2.336 203 I HA 0.546 4.716 4.170 0.000 0.000 0.292 203 I C 0.100 176.178 176.117 -0.066 0.000 0.991 203 I CA -1.010 60.207 61.300 -0.137 0.000 1.227 203 I CB 0.813 38.730 38.000 -0.140 0.000 1.366 203 I HN 0.767 nan 8.210 nan 0.000 0.466 204 V N 3.073 122.985 119.914 -0.003 0.000 3.134 204 V HA 0.366 4.486 4.120 0.000 0.000 0.313 204 V C 0.860 176.963 176.094 0.014 0.000 1.069 204 V CA -0.034 62.267 62.300 0.002 0.000 1.048 204 V CB 1.190 33.021 31.823 0.014 0.000 1.119 204 V HN 0.882 nan 8.190 nan 0.000 0.461 205 D N 1.760 122.169 120.400 0.015 0.000 2.203 205 D HA -0.280 4.360 4.640 0.000 0.000 0.199 205 D C 1.117 177.427 176.300 0.017 0.000 0.997 205 D CA 2.197 56.206 54.000 0.016 0.000 0.863 205 D CB -0.863 39.946 40.800 0.016 0.000 0.928 205 D HN 0.881 nan 8.370 nan 0.000 0.458 206 N N -1.320 117.391 118.700 0.019 0.000 2.314 206 N HA 0.186 4.926 4.740 0.000 0.000 0.200 206 N C 1.499 177.024 175.510 0.024 0.000 1.135 206 N CA 0.355 53.415 53.050 0.017 0.000 0.835 206 N CB 0.518 39.012 38.487 0.011 0.000 0.989 206 N HN 0.322 nan 8.380 nan 0.000 0.478 207 G N -0.417 108.407 108.800 0.040 0.000 2.234 207 G HA2 -0.302 3.658 3.960 0.000 0.000 0.260 207 G HA3 -0.302 3.658 3.960 0.000 0.000 0.260 207 G C -0.093 174.875 174.900 0.113 0.000 0.987 207 G CA 0.391 45.533 45.100 0.071 0.000 0.625 207 G HN 0.351 nan 8.290 nan 0.000 0.532 208 L N -0.038 121.227 121.223 0.071 0.000 2.452 208 L HA 0.460 4.800 4.340 0.000 0.000 0.267 208 L C 0.701 177.702 176.870 0.218 0.000 1.188 208 L CA -0.703 54.172 54.840 0.058 0.000 0.821 208 L CB 0.281 42.356 42.059 0.027 0.000 1.102 208 L HN 0.153 nan 8.230 nan 0.000 0.470 209 W N 1.486 122.686 121.300 -0.167 0.000 2.516 209 W HA 0.433 5.093 4.660 0.000 0.000 0.343 209 W C -0.057 176.474 176.519 0.019 0.000 1.094 209 W CA -0.972 56.221 57.345 -0.253 0.000 1.250 209 W CB 0.683 29.691 29.460 -0.755 0.000 1.308 209 W HN 0.349 nan 8.180 nan 0.000 0.588 210 N N 1.575 120.445 118.700 0.283 0.000 2.369 210 N HA 0.125 4.865 4.740 0.000 0.000 0.287 210 N C -1.556 174.152 175.510 0.329 0.000 1.067 210 N CA -0.485 52.770 53.050 0.341 0.000 0.888 210 N CB 1.252 39.819 38.487 0.132 0.000 1.616 210 N HN 0.335 nan 8.380 nan 0.000 0.482 211 D N 2.888 123.534 120.400 0.410 0.000 2.351 211 D HA 0.322 4.962 4.640 0.000 0.000 0.251 211 D C -0.317 176.101 176.300 0.196 0.000 1.137 211 D CA -0.015 54.169 54.000 0.306 0.000 0.879 211 D CB 1.006 41.994 40.800 0.313 0.000 1.181 211 D HN 0.448 nan 8.370 nan 0.000 0.448 212 I N 0.470 121.125 120.570 0.142 0.000 3.174 212 I HA 0.259 4.429 4.170 0.000 0.000 0.313 212 I C -0.537 175.621 176.117 0.069 0.000 1.155 212 I CA -0.869 60.484 61.300 0.088 0.000 0.977 212 I CB 2.228 40.208 38.000 -0.034 0.000 1.248 212 I HN 0.445 nan 8.210 nan 0.000 0.453 213 S N 2.239 117.903 115.700 -0.059 0.000 2.533 213 S HA 0.043 4.513 4.470 0.000 0.000 0.282 213 S C 1.130 175.785 174.600 0.093 0.000 1.304 213 S CA -0.229 57.892 58.200 -0.131 0.000 1.063 213 S CB 0.103 63.012 63.200 -0.486 0.000 0.881 213 S HN 0.737 nan 8.310 nan 0.000 0.493 214 c N 4.387 123.013 118.600 0.043 0.000 2.449 214 c HA 0.006 4.576 4.570 0.000 0.000 0.283 214 c C 2.466 176.622 174.090 0.111 0.000 1.453 214 c CA -0.056 56.289 56.329 0.027 0.000 1.779 214 c CB -1.167 41.303 42.510 -0.068 0.000 1.779 214 c HN 0.810 nan 8.230 nan 0.000 0.546 215 Q N 1.116 120.969 119.800 0.089 0.000 2.311 215 Q HA 0.211 4.551 4.340 0.000 0.000 0.203 215 Q C 1.237 177.326 176.000 0.148 0.000 0.954 215 Q CA 0.640 56.494 55.803 0.084 0.000 0.885 215 Q CB -0.623 28.128 28.738 0.022 0.000 0.963 215 Q HN 0.685 nan 8.270 nan 0.000 0.471 216 A N 1.095 124.048 122.820 0.222 0.000 2.366 216 A HA 0.331 4.651 4.320 0.000 0.000 0.249 216 A C -0.019 177.778 177.584 0.356 0.000 1.084 216 A CA -0.224 51.949 52.037 0.227 0.000 0.794 216 A CB 0.476 19.616 19.000 0.232 0.000 1.034 216 A HN 0.099 nan 8.150 nan 0.000 0.491 217 S N 1.510 117.259 115.700 0.082 0.000 2.438 217 S HA 0.526 4.996 4.470 0.000 0.000 0.293 217 S C -0.418 173.970 174.600 -0.352 0.000 1.141 217 S CA -0.407 57.822 58.200 0.048 0.000 1.080 217 S CB 0.065 63.267 63.200 0.002 0.000 0.978 217 S HN 0.701 nan 8.310 nan 0.000 0.479 218 H N 0.508 119.566 119.070 -0.021 0.000 2.949 218 H HA 0.332 4.888 4.556 0.000 0.000 0.356 218 H C -0.219 175.099 175.328 -0.018 0.000 1.212 218 H CA -0.715 55.199 56.048 -0.223 0.000 1.136 218 H CB 1.324 30.611 29.762 -0.792 0.000 1.869 218 H HN 0.377 nan 8.280 nan 0.000 0.556 219 T N 1.412 116.012 114.554 0.076 0.000 2.902 219 T HA 0.220 4.570 4.350 0.000 0.000 0.301 219 T C 0.412 175.186 174.700 0.122 0.000 1.012 219 T CA -0.225 61.926 62.100 0.085 0.000 1.151 219 T CB 0.095 69.001 68.868 0.062 0.000 0.946 219 T HN 0.539 nan 8.240 nan 0.000 0.542 220 A N 3.802 126.682 122.820 0.099 0.000 2.302 220 A HA 0.559 4.879 4.320 0.000 0.000 0.295 220 A C -0.211 177.391 177.584 0.029 0.000 1.235 220 A CA -0.566 51.522 52.037 0.084 0.000 0.876 220 A CB 0.232 19.265 19.000 0.054 0.000 1.133 220 A HN 0.688 nan 8.150 nan 0.000 0.533 221 V N 3.236 123.169 119.914 0.032 0.000 2.443 221 V HA 0.246 4.366 4.120 0.000 0.000 0.293 221 V C -0.193 175.905 176.094 0.007 0.000 1.021 221 V CA -0.670 61.641 62.300 0.019 0.000 0.848 221 V CB 0.983 32.813 31.823 0.012 0.000 0.998 221 V HN 1.008 nan 8.190 nan 0.000 0.424 222 c N 3.709 122.290 118.600 -0.032 0.000 2.364 222 c HA 0.644 5.214 4.570 0.000 0.000 0.356 222 c C 0.372 174.268 174.090 -0.323 0.000 1.201 222 c CA -0.569 55.628 56.329 -0.221 0.000 2.227 222 c CB 0.961 43.283 42.510 -0.312 0.000 2.387 222 c HN 0.951 nan 8.230 nan 0.000 0.546 223 E N 0.612 120.486 120.200 -0.543 0.000 2.195 223 E HA 0.671 5.021 4.350 0.000 0.000 0.271 223 E C -1.768 174.227 176.600 -1.008 0.000 0.923 223 E CA -0.323 55.734 56.400 -0.571 0.000 0.790 223 E CB 0.948 30.524 29.700 -0.207 0.000 1.155 223 E HN 0.559 nan 8.360 nan 0.000 0.402 224 F N 2.914 122.531 119.950 -0.554 0.000 2.565 224 F HA 0.416 4.943 4.527 0.001 0.000 0.313 224 F C -2.093 173.578 175.800 -0.215 0.000 1.091 224 F CA -2.211 55.553 58.000 -0.394 0.000 0.915 224 F CB 1.657 40.299 39.000 -0.598 0.000 1.208 224 F HN 0.372 nan 8.300 nan 0.000 0.453 225 P HA 0.115 nan 4.420 nan 0.000 0.270 225 P C -0.594 176.773 177.300 0.112 0.000 1.221 225 P CA -0.112 63.021 63.100 0.055 0.000 0.788 225 P CB 0.430 32.166 31.700 0.060 0.000 0.904 226 A N 0.000 122.854 122.820 0.056 0.000 2.254 226 A HA 0.000 4.320 4.320 0.000 0.000 0.244 226 A CA 0.000 52.068 52.037 0.052 0.000 0.836 226 A CB 0.000 19.014 19.000 0.023 0.000 0.831 226 A HN 0.000 nan 8.150 nan 0.000 0.486