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 2xpn_1_A DATA FIRST_RESID 54 DATA SEQUENCE MDPGTVLEIS RSLKKRMQDI LKKDNANNLE GRPATGKIEN VEEISDILMS DATA SEQUENCE KALQESLLDE GILDEIKGWL EPLPDKSMPN IKIRKRLLDV LKTMKIHKEH DATA SEQUENCE LVTSGVGKIV YFYSINPKES KEVRASAKAL VQKWTNEV 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 54 M HA 0.000 nan 4.480 nan 0.000 0.227 54 M C 0.000 176.299 176.300 -0.001 0.000 1.140 54 M CA 0.000 55.299 55.300 -0.001 0.000 0.988 54 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 55 D N 5.549 125.948 120.400 -0.002 0.000 2.198 55 D HA 0.552 5.190 4.640 -0.003 0.000 0.245 55 D C -2.073 174.225 176.300 -0.002 0.000 1.079 55 D CA -1.794 52.205 54.000 -0.002 0.000 0.854 55 D CB 2.035 42.834 40.800 -0.002 0.000 1.148 55 D HN 0.449 nan 8.370 nan 0.000 0.456 56 P HA 0.049 nan 4.420 nan 0.000 0.223 56 P C 1.300 178.598 177.300 -0.004 0.000 1.151 56 P CA 0.623 63.722 63.100 -0.003 0.000 0.787 56 P CB 0.209 31.907 31.700 -0.003 0.000 0.788 57 G N -0.147 108.651 108.800 -0.003 0.000 2.418 57 G HA2 -0.218 3.740 3.960 -0.003 0.000 0.217 57 G HA3 -0.218 3.740 3.960 -0.003 0.000 0.217 57 G C 1.443 176.341 174.900 -0.003 0.000 1.158 57 G CA 1.319 46.417 45.100 -0.003 0.000 0.771 57 G HN 0.181 nan 8.290 nan 0.000 0.545 58 T N 0.929 115.481 114.554 -0.003 0.000 2.788 58 T HA -0.093 4.255 4.350 -0.003 0.000 0.268 58 T C 2.538 177.236 174.700 -0.005 0.000 1.044 58 T CA 1.094 63.192 62.100 -0.003 0.000 1.139 58 T CB -0.249 68.618 68.868 -0.003 0.000 0.867 58 T HN 0.053 nan 8.240 nan 0.000 0.454 59 V N 1.614 121.525 119.914 -0.005 0.000 2.287 59 V HA -0.149 3.969 4.120 -0.003 0.000 0.248 59 V C 2.417 178.505 176.094 -0.009 0.000 1.053 59 V CA 1.434 63.730 62.300 -0.008 0.000 1.027 59 V CB -0.696 31.122 31.823 -0.007 0.000 0.646 59 V HN 0.325 nan 8.190 nan 0.000 0.447 60 L N 0.218 121.436 121.223 -0.008 0.000 2.046 60 L HA -0.178 4.160 4.340 -0.003 0.000 0.208 60 L C 2.377 179.242 176.870 -0.009 0.000 1.077 60 L CA 1.944 56.779 54.840 -0.009 0.000 0.747 60 L CB -0.844 41.212 42.059 -0.007 0.000 0.896 60 L HN 0.397 nan 8.230 nan 0.000 0.432 61 E N -0.468 119.728 120.200 -0.006 0.000 2.058 61 E HA -0.263 4.086 4.350 -0.003 0.000 0.194 61 E C 2.244 178.840 176.600 -0.007 0.000 0.997 61 E CA 1.886 58.283 56.400 -0.005 0.000 0.801 61 E CB -0.263 29.435 29.700 -0.003 0.000 0.746 61 E HN 0.562 nan 8.360 nan 0.000 0.450 62 I N 0.696 121.261 120.570 -0.008 0.000 2.179 62 I HA -0.271 3.898 4.170 -0.003 0.000 0.242 62 I C 2.447 178.554 176.117 -0.017 0.000 1.088 62 I CA 0.813 62.107 61.300 -0.011 0.000 1.357 62 I CB -0.190 37.803 38.000 -0.011 0.000 1.051 62 I HN 0.005 nan 8.210 nan 0.000 0.409 63 S N 0.455 116.143 115.700 -0.019 0.000 2.356 63 S HA -0.165 4.303 4.470 -0.003 0.000 0.223 63 S C 2.070 176.655 174.600 -0.025 0.000 1.032 63 S CA 1.298 59.482 58.200 -0.027 0.000 1.005 63 S CB -0.279 62.904 63.200 -0.028 0.000 0.867 63 S HN 0.362 nan 8.310 nan 0.000 0.449 64 R N 0.729 121.219 120.500 -0.016 0.000 2.096 64 R HA -0.022 4.317 4.340 -0.003 0.000 0.235 64 R C 2.700 178.996 176.300 -0.007 0.000 1.127 64 R CA 1.264 57.357 56.100 -0.012 0.000 0.968 64 R CB -0.543 29.753 30.300 -0.006 0.000 0.861 64 R HN 0.315 nan 8.270 nan 0.000 0.440 65 S N 1.069 116.765 115.700 -0.006 0.000 2.359 65 S HA -0.148 4.321 4.470 -0.003 0.000 0.224 65 S C 1.874 176.473 174.600 -0.003 0.000 1.035 65 S CA 1.187 59.387 58.200 -0.001 0.000 1.018 65 S CB -0.153 63.047 63.200 -0.001 0.000 0.876 65 S HN 0.227 nan 8.310 nan 0.000 0.448 66 L N 1.967 123.180 121.223 -0.017 0.000 2.093 66 L HA 0.047 4.385 4.340 -0.003 0.000 0.208 66 L C 2.302 179.149 176.870 -0.038 0.000 1.085 66 L CA 2.080 56.902 54.840 -0.031 0.000 0.755 66 L CB -0.782 41.245 42.059 -0.053 0.000 0.904 66 L HN 0.284 nan 8.230 nan 0.000 0.435 67 K N -0.257 120.121 120.400 -0.036 0.000 2.032 67 K HA -0.287 4.031 4.320 -0.003 0.000 0.209 67 K C 2.334 178.938 176.600 0.006 0.000 1.048 67 K CA 2.028 58.297 56.287 -0.030 0.000 0.927 67 K CB -0.194 32.291 32.500 -0.025 0.000 0.712 67 K HN 0.338 nan 8.250 nan 0.000 0.441 68 K N 0.793 121.202 120.400 0.015 0.000 2.057 68 K HA -0.208 4.111 4.320 -0.003 0.000 0.207 68 K C 2.313 178.948 176.600 0.057 0.000 1.049 68 K CA 1.481 57.788 56.287 0.034 0.000 0.931 68 K CB -0.152 32.363 32.500 0.025 0.000 0.714 68 K HN 0.086 nan 8.250 nan 0.000 0.440 69 R N 0.388 120.920 120.500 0.054 0.000 2.083 69 R HA -0.129 4.209 4.340 -0.003 0.000 0.237 69 R C 2.282 178.681 176.300 0.165 0.000 1.137 69 R CA 1.998 58.149 56.100 0.086 0.000 0.951 69 R CB -0.182 30.156 30.300 0.063 0.000 0.851 69 R HN 0.261 nan 8.270 nan 0.000 0.434 70 M N 0.200 119.885 119.600 0.142 0.000 2.117 70 M HA -0.209 4.270 4.480 -0.003 0.000 0.262 70 M C 2.373 178.932 176.300 0.432 0.000 1.065 70 M CA 1.845 57.316 55.300 0.286 0.000 1.114 70 M CB -0.269 32.255 32.600 -0.127 0.000 1.361 70 M HN 0.278 nan 8.290 nan 0.000 0.408 71 Q N 0.360 120.289 119.800 0.214 0.000 2.061 71 Q HA -0.198 4.140 4.340 -0.003 0.000 0.204 71 Q C 1.616 177.703 176.000 0.145 0.000 0.984 71 Q CA 1.467 57.373 55.803 0.172 0.000 0.846 71 Q CB -0.169 28.627 28.738 0.096 0.000 0.902 71 Q HN 0.482 nan 8.270 nan 0.000 0.421 72 D N 0.374 120.849 120.400 0.123 0.000 2.144 72 D HA -0.093 4.545 4.640 -0.003 0.000 0.200 72 D C 1.841 178.184 176.300 0.073 0.000 0.978 72 D CA 0.878 54.927 54.000 0.082 0.000 0.833 72 D CB -0.103 40.738 40.800 0.067 0.000 0.961 72 D HN 0.242 nan 8.370 nan 0.000 0.470 73 I N 0.372 121.015 120.570 0.120 0.000 2.202 73 I HA -0.226 3.942 4.170 -0.003 0.000 0.242 73 I C 2.336 178.400 176.117 -0.088 0.000 1.091 73 I CA 0.483 61.808 61.300 0.042 0.000 1.368 73 I CB -0.117 37.961 38.000 0.130 0.000 1.058 73 I HN -0.003 nan 8.210 nan 0.000 0.410 74 L N 1.118 122.309 121.223 -0.054 0.000 2.012 74 L HA -0.227 4.111 4.340 -0.003 0.000 0.210 74 L C 2.441 179.269 176.870 -0.070 0.000 1.073 74 L CA 1.939 56.686 54.840 -0.155 0.000 0.748 74 L CB -0.618 41.444 42.059 0.004 0.000 0.891 74 L HN 0.067 nan 8.230 nan 0.000 0.431 75 K N -0.436 119.962 120.400 -0.005 0.000 2.044 75 K HA -0.236 4.082 4.320 -0.003 0.000 0.210 75 K C 2.192 178.778 176.600 -0.022 0.000 1.049 75 K CA 2.039 58.324 56.287 -0.003 0.000 0.927 75 K CB -0.237 32.273 32.500 0.017 0.000 0.713 75 K HN 0.357 nan 8.250 nan 0.000 0.443 76 K N 0.652 121.035 120.400 -0.027 0.000 2.057 76 K HA -0.132 4.186 4.320 -0.003 0.000 0.206 76 K C 1.774 178.342 176.600 -0.054 0.000 1.050 76 K CA 1.526 57.794 56.287 -0.032 0.000 0.935 76 K CB -0.063 32.422 32.500 -0.025 0.000 0.715 76 K HN 0.078 nan 8.250 nan 0.000 0.439 77 D N 0.758 121.104 120.400 -0.091 0.000 2.104 77 D HA -0.153 4.486 4.640 -0.003 0.000 0.194 77 D C 1.616 177.868 176.300 -0.079 0.000 0.994 77 D CA 1.158 55.092 54.000 -0.110 0.000 0.830 77 D CB -0.287 40.400 40.800 -0.189 0.000 0.959 77 D HN 0.103 nan 8.370 nan 0.000 0.452 78 N N 0.035 118.694 118.700 -0.069 0.000 2.188 78 N HA -0.046 4.692 4.740 -0.003 0.000 0.184 78 N C 1.583 177.074 175.510 -0.031 0.000 1.018 78 N CA 1.121 54.144 53.050 -0.045 0.000 0.858 78 N CB -0.336 38.131 38.487 -0.033 0.000 0.989 78 N HN 0.144 nan 8.380 nan 0.000 0.426 79 A N 1.178 123.982 122.820 -0.028 0.000 1.898 79 A HA -0.097 4.221 4.320 -0.003 0.000 0.216 79 A C 2.084 179.655 177.584 -0.021 0.000 1.181 79 A CA 1.191 53.216 52.037 -0.020 0.000 0.620 79 A CB -0.459 18.532 19.000 -0.015 0.000 0.819 79 A HN 0.190 nan 8.150 nan 0.000 0.442 80 N N 0.483 119.166 118.700 -0.028 0.000 2.043 80 N HA -0.184 4.555 4.740 -0.003 0.000 0.193 80 N C 1.742 177.236 175.510 -0.025 0.000 1.037 80 N CA 1.436 54.470 53.050 -0.027 0.000 0.851 80 N CB -0.715 37.752 38.487 -0.033 0.000 1.027 80 N HN 0.667 nan 8.380 nan 0.000 0.422 81 N N 1.138 119.820 118.700 -0.031 0.000 2.061 81 N HA -0.146 4.592 4.740 -0.003 0.000 0.193 81 N C 1.847 177.345 175.510 -0.020 0.000 1.030 81 N CA 0.802 53.836 53.050 -0.026 0.000 0.856 81 N CB -0.184 38.285 38.487 -0.031 0.000 1.023 81 N HN 0.214 nan 8.380 nan 0.000 0.424 82 L N 0.785 121.997 121.223 -0.018 0.000 2.127 82 L HA -0.135 4.204 4.340 -0.003 0.000 0.211 82 L C 1.424 178.287 176.870 -0.012 0.000 1.089 82 L CA 1.365 56.197 54.840 -0.014 0.000 0.757 82 L CB -0.202 41.850 42.059 -0.012 0.000 0.899 82 L HN 0.250 nan 8.230 nan 0.000 0.434 83 E N -0.879 119.313 120.200 -0.013 0.000 2.465 83 E HA 0.086 4.434 4.350 -0.003 0.000 0.191 83 E C 1.042 177.635 176.600 -0.011 0.000 1.053 83 E CA 0.428 56.822 56.400 -0.011 0.000 0.869 83 E CB 0.321 30.014 29.700 -0.011 0.000 0.977 83 E HN 0.504 nan 8.360 nan 0.000 0.483 84 G N 1.981 110.774 108.800 -0.012 0.000 2.160 84 G HA2 -0.317 3.642 3.960 -0.003 0.000 0.244 84 G HA3 -0.317 3.642 3.960 -0.003 0.000 0.244 84 G C 0.011 174.903 174.900 -0.013 0.000 1.022 84 G CA 0.040 45.132 45.100 -0.012 0.000 0.741 84 G HN 0.142 nan 8.290 nan 0.000 0.508 85 R N -0.191 120.299 120.500 -0.016 0.000 2.787 85 R HA 0.521 4.860 4.340 -0.003 0.000 0.271 85 R C -2.542 173.745 176.300 -0.021 0.000 0.993 85 R CA -2.103 53.987 56.100 -0.017 0.000 0.993 85 R CB 1.275 31.565 30.300 -0.016 0.000 1.155 85 R HN 0.018 nan 8.270 nan 0.000 0.486 86 P HA -0.021 nan 4.420 nan 0.000 0.266 86 P C -1.159 176.120 177.300 -0.035 0.000 1.195 86 P CA 0.167 63.252 63.100 -0.025 0.000 0.768 86 P CB 0.633 32.320 31.700 -0.021 0.000 0.838 87 A N 2.215 125.008 122.820 -0.045 0.000 2.289 87 A HA 0.491 4.810 4.320 -0.003 0.000 0.298 87 A C 0.919 178.463 177.584 -0.067 0.000 1.208 87 A CA 0.122 52.120 52.037 -0.065 0.000 0.845 87 A CB -0.049 18.900 19.000 -0.084 0.000 1.125 87 A HN 0.624 nan 8.150 nan 0.000 0.517 88 T N -1.198 113.315 114.554 -0.069 0.000 3.041 88 T HA 0.200 4.549 4.350 -0.003 0.000 0.276 88 T C 1.468 176.126 174.700 -0.070 0.000 0.948 88 T CA 0.901 62.967 62.100 -0.057 0.000 0.885 88 T CB 0.048 68.896 68.868 -0.034 0.000 1.175 88 T HN 0.736 nan 8.240 nan 0.000 0.529 89 G N 2.262 111.000 108.800 -0.102 0.000 2.394 89 G HA2 -0.047 3.911 3.960 -0.003 0.000 0.214 89 G HA3 -0.047 3.911 3.960 -0.003 0.000 0.214 89 G C 1.569 176.377 174.900 -0.154 0.000 1.176 89 G CA 0.486 45.525 45.100 -0.102 0.000 0.786 89 G HN 0.489 nan 8.290 nan 0.000 0.533 90 K N -0.037 120.158 120.400 -0.342 0.000 2.025 90 K HA 0.051 4.369 4.320 -0.003 0.000 0.207 90 K C 2.453 178.980 176.600 -0.121 0.000 1.049 90 K CA 0.880 56.839 56.287 -0.547 0.000 0.933 90 K CB -0.267 31.709 32.500 -0.873 0.000 0.714 90 K HN 0.306 nan 8.250 nan 0.000 0.438 91 I N 1.311 121.829 120.570 -0.087 0.000 2.151 91 I HA -0.325 3.843 4.170 -0.003 0.000 0.243 91 I C 2.610 178.744 176.117 0.028 0.000 1.080 91 I CA 1.506 62.803 61.300 -0.005 0.000 1.339 91 I CB -0.290 37.701 38.000 -0.016 0.000 1.039 91 I HN 0.280 nan 8.210 nan 0.000 0.409 92 E N 0.813 121.022 120.200 0.014 0.000 2.153 92 E HA -0.207 4.141 4.350 -0.003 0.000 0.194 92 E C 1.518 178.159 176.600 0.069 0.000 0.988 92 E CA 1.178 57.598 56.400 0.033 0.000 0.811 92 E CB 0.121 29.832 29.700 0.019 0.000 0.746 92 E HN 0.508 nan 8.360 nan 0.000 0.466 93 N N -0.260 118.508 118.700 0.114 0.000 2.197 93 N HA -0.036 4.703 4.740 -0.003 0.000 0.201 93 N C 1.425 177.077 175.510 0.237 0.000 1.148 93 N CA 0.163 53.319 53.050 0.176 0.000 0.883 93 N CB 1.033 39.662 38.487 0.235 0.000 1.012 93 N HN 0.046 nan 8.380 nan 0.000 0.507 94 V N 1.831 121.905 119.914 0.267 0.000 2.427 94 V HA -0.176 3.942 4.120 -0.003 0.000 0.248 94 V C 2.010 178.186 176.094 0.137 0.000 1.051 94 V CA 1.810 64.290 62.300 0.299 0.000 1.048 94 V CB -0.024 31.999 31.823 0.334 0.000 0.666 94 V HN 0.109 nan 8.190 nan 0.000 0.456 95 E N -0.090 120.170 120.200 0.101 0.000 2.047 95 E HA -0.228 4.120 4.350 -0.003 0.000 0.191 95 E C 2.139 178.764 176.600 0.042 0.000 0.987 95 E CA 1.614 58.050 56.400 0.060 0.000 0.799 95 E CB -0.421 29.308 29.700 0.048 0.000 0.752 95 E HN 0.794 nan 8.360 nan 0.000 0.449 96 E N 0.622 120.851 120.200 0.048 0.000 2.077 96 E HA -0.150 4.199 4.350 -0.003 0.000 0.193 96 E C 2.215 178.822 176.600 0.013 0.000 0.989 96 E CA 0.745 57.164 56.400 0.031 0.000 0.800 96 E CB -0.060 29.664 29.700 0.039 0.000 0.746 96 E HN 0.192 nan 8.360 nan 0.000 0.452 97 I N 0.512 121.091 120.570 0.015 0.000 2.315 97 I HA -0.206 3.963 4.170 -0.003 0.000 0.248 97 I C 2.437 178.505 176.117 -0.082 0.000 1.117 97 I CA 0.620 61.891 61.300 -0.049 0.000 1.404 97 I CB -0.103 37.837 38.000 -0.099 0.000 1.071 97 I HN 0.072 nan 8.210 nan 0.000 0.419 98 S N 0.422 116.092 115.700 -0.050 0.000 2.383 98 S HA -0.183 4.286 4.470 -0.003 0.000 0.227 98 S C 1.524 176.103 174.600 -0.034 0.000 1.026 98 S CA 1.273 59.444 58.200 -0.048 0.000 0.981 98 S CB -0.261 62.932 63.200 -0.011 0.000 0.818 98 S HN 0.416 nan 8.310 nan 0.000 0.472 99 D N 1.499 121.888 120.400 -0.018 0.000 2.123 99 D HA -0.057 4.581 4.640 -0.003 0.000 0.196 99 D C 1.761 178.048 176.300 -0.022 0.000 0.992 99 D CA 0.915 54.907 54.000 -0.014 0.000 0.833 99 D CB -0.331 40.466 40.800 -0.004 0.000 0.954 99 D HN 0.383 nan 8.370 nan 0.000 0.455 100 I N 0.242 120.794 120.570 -0.031 0.000 2.202 100 I HA -0.202 3.967 4.170 -0.003 0.000 0.242 100 I C 2.328 178.416 176.117 -0.049 0.000 1.091 100 I CA 0.592 61.871 61.300 -0.036 0.000 1.368 100 I CB -0.204 37.773 38.000 -0.039 0.000 1.058 100 I HN -0.034 nan 8.210 nan 0.000 0.410 101 L N -0.197 120.985 121.223 -0.068 0.000 2.127 101 L HA -0.198 4.140 4.340 -0.003 0.000 0.211 101 L C 2.301 179.140 176.870 -0.051 0.000 1.089 101 L CA 1.387 56.181 54.840 -0.076 0.000 0.757 101 L CB -0.351 41.645 42.059 -0.105 0.000 0.899 101 L HN 0.323 nan 8.230 nan 0.000 0.434 102 M N -1.039 118.538 119.600 -0.038 0.000 2.563 102 M HA 0.040 4.518 4.480 -0.003 0.000 0.231 102 M C 0.441 176.729 176.300 -0.019 0.000 1.136 102 M CA -0.003 55.282 55.300 -0.025 0.000 1.026 102 M CB 0.174 32.763 32.600 -0.019 0.000 1.597 102 M HN 0.023 nan 8.290 nan 0.000 0.495 103 S N 1.143 116.830 115.700 -0.022 0.000 2.465 103 S HA 0.082 4.551 4.470 -0.003 0.000 0.280 103 S C 1.047 175.638 174.600 -0.014 0.000 1.232 103 S CA -0.115 58.075 58.200 -0.016 0.000 1.066 103 S CB 0.797 63.986 63.200 -0.017 0.000 0.929 103 S HN 0.335 nan 8.310 nan 0.000 0.494 104 K N 2.731 123.126 120.400 -0.009 0.000 2.103 104 K HA -0.175 4.144 4.320 -0.003 0.000 0.207 104 K C 2.158 178.756 176.600 -0.004 0.000 1.048 104 K CA 1.388 57.672 56.287 -0.005 0.000 0.930 104 K CB -0.208 32.291 32.500 -0.001 0.000 0.716 104 K HN 0.699 nan 8.250 nan 0.000 0.444 105 A N 0.605 123.421 122.820 -0.006 0.000 2.067 105 A HA -0.056 4.262 4.320 -0.003 0.000 0.219 105 A C 1.786 179.365 177.584 -0.009 0.000 1.158 105 A CA 1.066 53.099 52.037 -0.005 0.000 0.661 105 A CB -0.246 18.751 19.000 -0.005 0.000 0.801 105 A HN 0.184 nan 8.150 nan 0.000 0.452 106 L N -1.630 119.584 121.223 -0.014 0.000 2.616 106 L HA 0.056 4.394 4.340 -0.003 0.000 0.229 106 L C 2.357 179.211 176.870 -0.027 0.000 1.110 106 L CA 0.109 54.937 54.840 -0.020 0.000 0.884 106 L CB -0.249 41.794 42.059 -0.026 0.000 1.115 106 L HN 0.383 nan 8.230 nan 0.000 0.481 107 Q N 0.556 120.342 119.800 -0.023 0.000 2.079 107 Q HA -0.252 4.086 4.340 -0.003 0.000 0.200 107 Q C 1.977 177.955 176.000 -0.036 0.000 0.974 107 Q CA 1.719 57.503 55.803 -0.033 0.000 0.840 107 Q CB 0.069 28.793 28.738 -0.023 0.000 0.898 107 Q HN 0.474 nan 8.270 nan 0.000 0.430 108 E N 0.010 120.202 120.200 -0.013 0.000 2.077 108 E HA -0.206 4.142 4.350 -0.003 0.000 0.193 108 E C 2.061 178.651 176.600 -0.017 0.000 0.989 108 E CA 1.321 57.720 56.400 -0.000 0.000 0.800 108 E CB -0.042 29.669 29.700 0.018 0.000 0.746 108 E HN 0.146 nan 8.360 nan 0.000 0.452 109 S N -0.010 115.678 115.700 -0.019 0.000 2.355 109 S HA -0.113 4.356 4.470 -0.003 0.000 0.222 109 S C 2.079 176.656 174.600 -0.039 0.000 1.031 109 S CA 0.954 59.141 58.200 -0.022 0.000 0.993 109 S CB -0.298 62.891 63.200 -0.018 0.000 0.859 109 S HN 0.330 nan 8.310 nan 0.000 0.453 110 L N 0.917 122.108 121.223 -0.053 0.000 2.042 110 L HA -0.115 4.223 4.340 -0.003 0.000 0.210 110 L C 2.500 179.309 176.870 -0.101 0.000 1.076 110 L CA 1.290 56.087 54.840 -0.072 0.000 0.749 110 L CB -0.502 41.510 42.059 -0.079 0.000 0.893 110 L HN 0.361 nan 8.230 nan 0.000 0.432 111 L N -0.802 120.334 121.223 -0.145 0.000 2.093 111 L HA -0.221 4.117 4.340 -0.003 0.000 0.208 111 L C 2.184 178.952 176.870 -0.171 0.000 1.085 111 L CA 1.102 55.773 54.840 -0.283 0.000 0.755 111 L CB -0.502 41.251 42.059 -0.511 0.000 0.904 111 L HN 0.243 nan 8.230 nan 0.000 0.435 112 D N 0.069 120.436 120.400 -0.055 0.000 2.123 112 D HA -0.186 4.452 4.640 -0.003 0.000 0.196 112 D C 1.740 178.044 176.300 0.007 0.000 0.992 112 D CA 0.993 55.007 54.000 0.023 0.000 0.833 112 D CB 0.149 40.959 40.800 0.016 0.000 0.954 112 D HN 0.122 nan 8.370 nan 0.000 0.455 113 E N -0.583 119.605 120.200 -0.020 0.000 2.416 113 E HA 0.173 4.521 4.350 -0.003 0.000 0.189 113 E C 1.078 177.665 176.600 -0.023 0.000 1.091 113 E CA 0.472 56.861 56.400 -0.019 0.000 0.889 113 E CB -0.008 29.678 29.700 -0.024 0.000 1.015 113 E HN 0.361 nan 8.360 nan 0.000 0.479 114 G N 1.924 110.710 108.800 -0.024 0.000 2.176 114 G HA2 -0.320 3.638 3.960 -0.003 0.000 0.252 114 G HA3 -0.320 3.638 3.960 -0.003 0.000 0.252 114 G C 0.903 175.776 174.900 -0.045 0.000 1.024 114 G CA 0.465 45.552 45.100 -0.021 0.000 0.755 114 G HN 0.412 nan 8.290 nan 0.000 0.507 115 I N 0.015 120.541 120.570 -0.074 0.000 2.567 115 I HA -0.031 4.137 4.170 -0.003 0.000 0.257 115 I C 2.498 178.561 176.117 -0.090 0.000 1.184 115 I CA 1.396 62.642 61.300 -0.089 0.000 1.451 115 I CB -0.051 37.883 38.000 -0.110 0.000 1.089 115 I HN 0.432 nan 8.210 nan 0.000 0.441 116 L N -0.214 120.959 121.223 -0.083 0.000 2.191 116 L HA -0.205 4.133 4.340 -0.003 0.000 0.212 116 L C 1.940 178.790 176.870 -0.033 0.000 1.103 116 L CA 0.894 55.695 54.840 -0.064 0.000 0.769 116 L CB -0.924 41.087 42.059 -0.079 0.000 0.908 116 L HN 0.230 nan 8.230 nan 0.000 0.438 117 D N 0.264 120.650 120.400 -0.023 0.000 2.104 117 D HA -0.191 4.447 4.640 -0.003 0.000 0.194 117 D C 2.126 178.439 176.300 0.022 0.000 0.994 117 D CA 1.236 55.239 54.000 0.004 0.000 0.830 117 D CB -0.011 40.794 40.800 0.008 0.000 0.959 117 D HN 0.270 nan 8.370 nan 0.000 0.452 118 E N 0.117 120.313 120.200 -0.007 0.000 2.072 118 E HA 0.001 4.349 4.350 -0.003 0.000 0.190 118 E C 2.303 178.879 176.600 -0.039 0.000 0.982 118 E CA 0.193 56.592 56.400 -0.002 0.000 0.803 118 E CB -0.169 29.481 29.700 -0.084 0.000 0.755 118 E HN 0.309 nan 8.360 nan 0.000 0.453 119 I N 1.053 121.558 120.570 -0.109 0.000 2.163 119 I HA -0.346 3.822 4.170 -0.003 0.000 0.243 119 I C 2.452 178.606 176.117 0.062 0.000 1.085 119 I CA 1.348 62.597 61.300 -0.085 0.000 1.347 119 I CB -0.318 37.634 38.000 -0.081 0.000 1.044 119 I HN 0.091 nan 8.210 nan 0.000 0.408 120 K N 1.254 121.688 120.400 0.058 0.000 2.044 120 K HA -0.209 4.109 4.320 -0.003 0.000 0.210 120 K C 2.137 178.820 176.600 0.138 0.000 1.049 120 K CA 1.958 58.295 56.287 0.084 0.000 0.927 120 K CB -0.531 32.005 32.500 0.061 0.000 0.713 120 K HN 0.391 nan 8.250 nan 0.000 0.443 121 G N 0.293 109.192 108.800 0.166 0.000 2.440 121 G HA2 -0.250 3.708 3.960 -0.003 0.000 0.218 121 G HA3 -0.250 3.708 3.960 -0.003 0.000 0.218 121 G C 0.941 176.009 174.900 0.281 0.000 1.154 121 G CA 0.852 46.074 45.100 0.204 0.000 0.767 121 G HN 0.423 nan 8.290 nan 0.000 0.552 122 W N 0.590 121.913 121.300 0.038 0.000 2.392 122 W HA 0.177 4.836 4.660 -0.000 0.000 0.279 122 W C 2.434 178.999 176.519 0.077 0.000 1.225 122 W CA 0.332 57.706 57.345 0.048 0.000 1.233 122 W CB -0.398 29.085 29.460 0.039 0.000 1.122 122 W HN 0.126 nan 8.180 nan 0.000 0.561 123 L N -0.620 120.778 121.223 0.292 0.000 2.418 123 L HA 0.039 4.377 4.340 -0.003 0.000 0.218 123 L C 0.982 178.034 176.870 0.303 0.000 1.125 123 L CA 0.426 55.413 54.840 0.245 0.000 0.835 123 L CB -0.462 41.609 42.059 0.020 0.000 0.953 123 L HN -0.199 nan 8.230 nan 0.000 0.454 124 E N 0.513 120.840 120.200 0.211 0.000 2.392 124 E HA 0.125 4.473 4.350 -0.003 0.000 0.259 124 E C -2.131 174.549 176.600 0.133 0.000 1.108 124 E CA -1.992 54.509 56.400 0.169 0.000 0.916 124 E CB 0.309 30.073 29.700 0.106 0.000 0.989 124 E HN -0.071 nan 8.360 nan 0.000 0.432 125 P HA -0.070 nan 4.420 nan 0.000 0.268 125 P C -0.668 176.644 177.300 0.021 0.000 1.208 125 P CA 0.013 63.137 63.100 0.040 0.000 0.777 125 P CB 0.418 32.107 31.700 -0.017 0.000 0.875 126 L N 5.124 126.352 121.223 0.008 0.000 2.475 126 L HA 0.178 4.516 4.340 -0.003 0.000 0.250 126 L C -1.117 175.746 176.870 -0.011 0.000 1.224 126 L CA -1.077 53.758 54.840 -0.008 0.000 0.821 126 L CB -0.732 41.316 42.059 -0.018 0.000 1.141 126 L HN 0.382 nan 8.230 nan 0.000 0.494 127 P HA -0.144 nan 4.420 nan 0.000 0.219 127 P C 0.372 177.664 177.300 -0.013 0.000 1.146 127 P CA 1.156 64.248 63.100 -0.013 0.000 0.808 127 P CB 0.030 31.723 31.700 -0.013 0.000 0.779 128 D N -1.096 119.296 120.400 -0.013 0.000 2.336 128 D HA -0.052 4.586 4.640 -0.003 0.000 0.229 128 D C 0.464 176.757 176.300 -0.011 0.000 1.061 128 D CA 0.149 54.142 54.000 -0.012 0.000 0.875 128 D CB -0.610 40.183 40.800 -0.011 0.000 0.904 128 D HN 0.082 nan 8.370 nan 0.000 0.525 129 K N -1.171 119.221 120.400 -0.013 0.000 3.548 129 K HA -0.155 4.163 4.320 -0.003 0.000 0.296 129 K C 0.039 176.635 176.600 -0.007 0.000 1.324 129 K CA 0.881 57.158 56.287 -0.017 0.000 0.976 129 K CB -2.222 30.267 32.500 -0.019 0.000 1.294 129 K HN 0.434 nan 8.250 nan 0.000 0.464 130 S N 0.429 116.127 115.700 -0.002 0.000 2.617 130 S HA 0.574 5.043 4.470 -0.003 0.000 0.269 130 S C 0.516 175.124 174.600 0.014 0.000 1.292 130 S CA -0.948 57.255 58.200 0.004 0.000 1.010 130 S CB 1.022 64.220 63.200 -0.003 0.000 0.944 130 S HN 0.101 nan 8.310 nan 0.000 0.536 131 M N 1.822 121.433 119.600 0.019 0.000 2.342 131 M HA 0.463 4.941 4.480 -0.003 0.000 0.332 131 M C -2.367 173.951 176.300 0.030 0.000 1.166 131 M CA -2.571 52.750 55.300 0.035 0.000 1.086 131 M CB -0.229 32.373 32.600 0.004 0.000 1.541 131 M HN 0.485 nan 8.290 nan 0.000 0.462 132 P HA 0.030 nan 4.420 nan 0.000 0.270 132 P C -0.125 177.200 177.300 0.043 0.000 1.223 132 P CA -0.284 62.844 63.100 0.047 0.000 0.785 132 P CB 0.278 32.034 31.700 0.093 0.000 0.923 133 N N 1.639 120.352 118.700 0.022 0.000 2.407 133 N HA -0.075 4.663 4.740 -0.003 0.000 0.250 133 N C 1.275 176.812 175.510 0.045 0.000 1.236 133 N CA 0.119 53.181 53.050 0.021 0.000 0.879 133 N CB 0.318 38.810 38.487 0.008 0.000 1.088 133 N HN 0.412 nan 8.380 nan 0.000 0.450 134 I N 3.698 124.287 120.570 0.030 0.000 2.423 134 I HA -0.284 3.885 4.170 -0.003 0.000 0.254 134 I C 1.785 177.938 176.117 0.060 0.000 1.151 134 I CA 1.420 62.743 61.300 0.038 0.000 1.421 134 I CB 0.095 38.103 38.000 0.013 0.000 1.079 134 I HN 0.618 nan 8.210 nan 0.000 0.431 135 K N 0.426 120.859 120.400 0.054 0.000 2.097 135 K HA -0.165 4.153 4.320 -0.003 0.000 0.206 135 K C 1.865 178.523 176.600 0.097 0.000 1.049 135 K CA 1.493 57.818 56.287 0.063 0.000 0.933 135 K CB -0.150 32.382 32.500 0.052 0.000 0.717 135 K HN 0.317 nan 8.250 nan 0.000 0.442 136 I N 0.944 121.586 120.570 0.119 0.000 2.286 136 I HA -0.198 3.970 4.170 -0.003 0.000 0.245 136 I C 2.273 178.506 176.117 0.193 0.000 1.104 136 I CA 1.115 62.524 61.300 0.181 0.000 1.397 136 I CB -0.135 37.984 38.000 0.199 0.000 1.072 136 I HN 0.048 nan 8.210 nan 0.000 0.417 137 R N 0.624 121.246 120.500 0.203 0.000 2.080 137 R HA -0.225 4.113 4.340 -0.003 0.000 0.236 137 R C 2.320 178.738 176.300 0.197 0.000 1.137 137 R CA 1.605 57.881 56.100 0.293 0.000 0.943 137 R CB -0.551 29.930 30.300 0.302 0.000 0.846 137 R HN 0.332 nan 8.270 nan 0.000 0.431 138 K N 0.709 121.186 120.400 0.129 0.000 2.025 138 K HA -0.193 4.125 4.320 -0.003 0.000 0.207 138 K C 2.300 178.938 176.600 0.064 0.000 1.049 138 K CA 1.361 57.697 56.287 0.082 0.000 0.933 138 K CB 0.003 32.536 32.500 0.055 0.000 0.714 138 K HN -0.124 nan 8.250 nan 0.000 0.438 139 R N 0.876 121.421 120.500 0.075 0.000 2.075 139 R HA 0.016 4.354 4.340 -0.003 0.000 0.232 139 R C 2.150 178.477 176.300 0.046 0.000 1.126 139 R CA 1.294 57.429 56.100 0.058 0.000 0.963 139 R CB -0.412 29.930 30.300 0.070 0.000 0.858 139 R HN 0.244 nan 8.270 nan 0.000 0.435 140 L N -0.017 121.245 121.223 0.066 0.000 2.156 140 L HA -0.094 4.244 4.340 -0.003 0.000 0.208 140 L C 2.189 179.063 176.870 0.007 0.000 1.095 140 L CA 0.859 55.720 54.840 0.034 0.000 0.770 140 L CB -0.402 41.694 42.059 0.061 0.000 0.914 140 L HN 0.221 nan 8.230 nan 0.000 0.439 141 L N -0.399 120.825 121.223 0.002 0.000 2.046 141 L HA -0.243 4.095 4.340 -0.003 0.000 0.208 141 L C 2.239 179.085 176.870 -0.040 0.000 1.077 141 L CA 1.161 55.977 54.840 -0.039 0.000 0.747 141 L CB -0.644 41.393 42.059 -0.036 0.000 0.896 141 L HN 0.292 nan 8.230 nan 0.000 0.432 142 D N -0.270 120.120 120.400 -0.017 0.000 2.117 142 D HA -0.148 4.490 4.640 -0.003 0.000 0.197 142 D C 2.349 178.640 176.300 -0.015 0.000 0.987 142 D CA 1.070 55.059 54.000 -0.019 0.000 0.829 142 D CB -0.276 40.521 40.800 -0.006 0.000 0.961 142 D HN 0.077 nan 8.370 nan 0.000 0.460 143 V N 1.199 121.108 119.914 -0.008 0.000 2.255 143 V HA -0.247 3.872 4.120 -0.003 0.000 0.247 143 V C 2.693 178.792 176.094 0.008 0.000 1.051 143 V CA 1.311 63.606 62.300 -0.009 0.000 1.018 143 V CB -0.541 31.268 31.823 -0.024 0.000 0.641 143 V HN 0.209 nan 8.190 nan 0.000 0.445 144 L N -0.261 120.978 121.223 0.026 0.000 2.079 144 L HA -0.233 4.105 4.340 -0.003 0.000 0.210 144 L C 2.586 179.510 176.870 0.090 0.000 1.081 144 L CA 1.893 56.796 54.840 0.104 0.000 0.752 144 L CB -0.632 41.522 42.059 0.158 0.000 0.896 144 L HN 0.343 nan 8.230 nan 0.000 0.433 145 K N 0.002 120.396 120.400 -0.011 0.000 2.211 145 K HA -0.200 4.119 4.320 -0.003 0.000 0.204 145 K C 1.972 178.573 176.600 0.001 0.000 1.047 145 K CA 1.847 58.106 56.287 -0.047 0.000 0.935 145 K CB -0.012 32.443 32.500 -0.075 0.000 0.728 145 K HN 0.451 nan 8.250 nan 0.000 0.452 146 T N -1.764 112.797 114.554 0.012 0.000 3.067 146 T HA 0.126 4.474 4.350 -0.003 0.000 0.257 146 T C 0.901 175.615 174.700 0.023 0.000 1.105 146 T CA -0.094 62.012 62.100 0.011 0.000 1.104 146 T CB -0.007 68.862 68.868 0.000 0.000 0.925 146 T HN 0.005 nan 8.240 nan 0.000 0.498 147 M N 1.940 121.567 119.600 0.045 0.000 2.211 147 M HA 0.296 4.775 4.480 -0.003 0.000 0.356 147 M C 0.229 176.556 176.300 0.043 0.000 1.216 147 M CA -0.356 54.965 55.300 0.035 0.000 1.134 147 M CB 1.120 33.738 32.600 0.030 0.000 1.564 147 M HN -0.026 nan 8.290 nan 0.000 0.463 148 K N 4.325 124.729 120.400 0.006 0.000 2.127 148 K HA 0.351 4.670 4.320 -0.003 0.000 0.261 148 K C -1.218 175.329 176.600 -0.089 0.000 1.129 148 K CA -0.009 56.251 56.287 -0.044 0.000 0.993 148 K CB -0.118 32.368 32.500 -0.023 0.000 1.410 148 K HN 0.592 nan 8.250 nan 0.000 0.380 149 I N 4.756 125.283 120.570 -0.071 0.000 2.331 149 I HA 0.164 4.332 4.170 -0.003 0.000 0.292 149 I C 0.462 176.507 176.117 -0.121 0.000 0.998 149 I CA -0.711 60.574 61.300 -0.024 0.000 1.267 149 I CB 0.810 38.752 38.000 -0.097 0.000 1.386 149 I HN 0.544 nan 8.210 nan 0.000 0.476 150 H N 5.367 124.575 119.070 0.230 0.000 2.508 150 H HA 0.172 4.727 4.556 -0.003 0.000 0.344 150 H C 0.747 175.987 175.328 -0.147 0.000 1.192 150 H CA -0.605 55.429 56.048 -0.023 0.000 1.290 150 H CB 1.594 31.270 29.762 -0.144 0.000 1.571 150 H HN 0.549 nan 8.280 nan 0.000 0.555 151 K N 1.277 121.666 120.400 -0.018 0.000 2.052 151 K HA -0.267 4.051 4.320 -0.003 0.000 0.215 151 K C 1.188 177.717 176.600 -0.118 0.000 1.053 151 K CA 2.210 58.451 56.287 -0.076 0.000 0.934 151 K CB 0.079 32.554 32.500 -0.041 0.000 0.717 151 K HN 0.496 nan 8.250 nan 0.000 0.450 152 E N -0.269 119.833 120.200 -0.164 0.000 2.085 152 E HA -0.177 4.171 4.350 -0.003 0.000 0.194 152 E C 1.825 178.316 176.600 -0.181 0.000 0.994 152 E CA 1.904 58.184 56.400 -0.199 0.000 0.801 152 E CB -0.334 29.207 29.700 -0.265 0.000 0.743 152 E HN 0.593 nan 8.360 nan 0.000 0.453 153 H N -0.270 118.760 119.070 -0.066 0.000 2.387 153 H HA -0.043 4.512 4.556 -0.002 0.000 0.299 153 H C 1.952 177.183 175.328 -0.162 0.000 1.090 153 H CA 1.070 57.059 56.048 -0.098 0.000 1.332 153 H CB -0.058 29.648 29.762 -0.094 0.000 1.386 153 H HN 0.062 nan 8.280 nan 0.000 0.516 154 L N -0.243 120.908 121.223 -0.120 0.000 2.027 154 L HA -0.150 4.188 4.340 -0.003 0.000 0.206 154 L C 2.374 179.170 176.870 -0.123 0.000 1.074 154 L CA 0.593 55.297 54.840 -0.226 0.000 0.745 154 L CB -0.324 41.532 42.059 -0.340 0.000 0.898 154 L HN 0.158 nan 8.230 nan 0.000 0.433 155 V N 0.091 119.948 119.914 -0.095 0.000 2.255 155 V HA -0.315 3.803 4.120 -0.003 0.000 0.247 155 V C 2.807 178.873 176.094 -0.045 0.000 1.051 155 V CA 2.535 64.797 62.300 -0.064 0.000 1.018 155 V CB -0.987 30.799 31.823 -0.061 0.000 0.641 155 V HN 0.704 nan 8.190 nan 0.000 0.445 156 T N -1.309 113.221 114.554 -0.040 0.000 2.867 156 T HA -0.145 4.203 4.350 -0.003 0.000 0.268 156 T C 1.917 176.608 174.700 -0.015 0.000 1.057 156 T CA 1.752 63.839 62.100 -0.022 0.000 1.136 156 T CB -0.406 68.455 68.868 -0.011 0.000 0.874 156 T HN 0.610 nan 8.240 nan 0.000 0.466 157 S N 0.707 116.394 115.700 -0.023 0.000 2.439 157 S HA 0.369 4.838 4.470 -0.003 0.000 0.224 157 S C 2.153 176.745 174.600 -0.014 0.000 1.029 157 S CA 0.621 58.809 58.200 -0.019 0.000 0.946 157 S CB -0.984 62.195 63.200 -0.035 0.000 0.797 157 S HN 1.340 nan 8.310 nan 0.000 0.504 158 G N 0.930 109.713 108.800 -0.028 0.000 2.203 158 G HA2 -0.296 3.662 3.960 -0.003 0.000 0.263 158 G HA3 -0.296 3.662 3.960 -0.003 0.000 0.263 158 G C 0.721 175.631 174.900 0.017 0.000 1.012 158 G CA 0.518 45.614 45.100 -0.007 0.000 0.749 158 G HN 0.906 nan 8.290 nan 0.000 0.512 159 V N 0.708 120.616 119.914 -0.009 0.000 2.469 159 V HA -0.004 4.115 4.120 -0.003 0.000 0.251 159 V C 2.835 179.015 176.094 0.143 0.000 1.064 159 V CA 3.022 65.347 62.300 0.041 0.000 1.066 159 V CB -0.722 31.106 31.823 0.009 0.000 0.667 159 V HN 0.922 nan 8.190 nan 0.000 0.461 160 G N -0.315 108.548 108.800 0.104 0.000 2.507 160 G HA2 -0.334 3.624 3.960 -0.003 0.000 0.221 160 G HA3 -0.334 3.624 3.960 -0.003 0.000 0.221 160 G C 1.584 176.649 174.900 0.274 0.000 1.119 160 G CA 1.261 46.526 45.100 0.275 0.000 0.751 160 G HN 0.570 nan 8.290 nan 0.000 0.574 161 K N -0.618 119.895 120.400 0.188 0.000 2.057 161 K HA 0.070 4.388 4.320 -0.003 0.000 0.206 161 K C 2.288 179.060 176.600 0.286 0.000 1.050 161 K CA 0.839 57.254 56.287 0.214 0.000 0.935 161 K CB -0.156 32.423 32.500 0.132 0.000 0.715 161 K HN 0.312 nan 8.250 nan 0.000 0.439 162 I N 0.625 121.331 120.570 0.227 0.000 2.286 162 I HA -0.181 3.988 4.170 -0.003 0.000 0.245 162 I C 1.750 178.013 176.117 0.243 0.000 1.104 162 I CA 1.076 62.530 61.300 0.256 0.000 1.397 162 I CB 0.035 38.130 38.000 0.159 0.000 1.072 162 I HN -0.141 nan 8.210 nan 0.000 0.417 163 V N 0.155 120.159 119.914 0.150 0.000 2.343 163 V HA -0.337 3.782 4.120 -0.003 0.000 0.247 163 V C 2.342 178.554 176.094 0.198 0.000 1.051 163 V CA 2.371 64.715 62.300 0.074 0.000 1.036 163 V CB -1.167 30.735 31.823 0.131 0.000 0.654 163 V HN 0.592 nan 8.190 nan 0.000 0.451 164 Y N 0.029 120.439 120.300 0.182 0.000 2.181 164 Y HA -0.309 4.240 4.550 -0.001 0.000 0.288 164 Y C 2.273 178.292 175.900 0.198 0.000 1.146 164 Y CA 2.035 60.233 58.100 0.164 0.000 1.164 164 Y CB -0.368 38.190 38.460 0.163 0.000 0.982 164 Y HN 0.268 nan 8.280 nan 0.000 0.515 165 F N -0.103 119.931 119.950 0.140 0.000 2.091 165 F HA -0.320 4.204 4.527 -0.006 0.000 0.299 165 F C 1.825 177.666 175.800 0.068 0.000 1.103 165 F CA 1.784 59.830 58.000 0.077 0.000 1.228 165 F CB -1.155 37.959 39.000 0.190 0.000 0.984 165 F HN 0.100 nan 8.300 nan 0.000 0.477 166 Y N 0.834 121.015 120.300 -0.198 0.000 2.193 166 Y HA -0.270 4.279 4.550 -0.002 0.000 0.285 166 Y C 3.095 178.789 175.900 -0.344 0.000 1.166 166 Y CA 1.599 59.528 58.100 -0.284 0.000 1.181 166 Y CB -1.502 36.915 38.460 -0.071 0.000 0.976 166 Y HN 0.292 nan 8.280 nan 0.000 0.520 167 S N -0.027 115.581 115.700 -0.153 0.000 2.447 167 S HA -0.115 4.354 4.470 -0.003 0.000 0.233 167 S C 1.527 175.930 174.600 -0.328 0.000 1.006 167 S CA 1.206 59.273 58.200 -0.223 0.000 0.957 167 S CB -1.023 62.056 63.200 -0.201 0.000 0.773 167 S HN 0.602 nan 8.310 nan 0.000 0.507 168 I N -1.711 118.578 120.570 -0.469 0.000 4.154 168 I HA 0.431 4.599 4.170 -0.003 0.000 0.334 168 I C 0.012 175.885 176.117 -0.406 0.000 1.371 168 I CA -0.707 60.353 61.300 -0.399 0.000 1.110 168 I CB -0.182 37.574 38.000 -0.407 0.000 1.085 168 I HN -0.011 nan 8.210 nan 0.000 0.398 169 N N 3.811 122.157 118.700 -0.590 0.000 2.405 169 N HA 0.197 4.935 4.740 -0.003 0.000 0.260 169 N C -1.537 173.776 175.510 -0.328 0.000 1.152 169 N CA -2.157 50.508 53.050 -0.641 0.000 0.948 169 N CB 0.956 38.832 38.487 -1.019 0.000 1.111 169 N HN 0.030 nan 8.380 nan 0.000 0.485 170 P HA -0.086 nan 4.420 nan 0.000 0.222 170 P C 0.205 177.436 177.300 -0.115 0.000 1.147 170 P CA 1.342 64.365 63.100 -0.129 0.000 0.790 170 P CB 0.293 31.947 31.700 -0.077 0.000 0.780 171 K N -0.925 119.401 120.400 -0.124 0.000 2.426 171 K HA 0.042 4.360 4.320 -0.003 0.000 0.193 171 K C 0.836 177.362 176.600 -0.124 0.000 1.028 171 K CA -0.016 56.214 56.287 -0.096 0.000 1.047 171 K CB 0.011 32.473 32.500 -0.062 0.000 0.821 171 K HN 0.067 nan 8.250 nan 0.000 0.513 172 E N 1.825 121.916 120.200 -0.182 0.000 2.390 172 E HA 0.006 4.354 4.350 -0.003 0.000 0.261 172 E C -0.389 176.137 176.600 -0.123 0.000 1.076 172 E CA -0.251 56.035 56.400 -0.191 0.000 0.905 172 E CB 0.690 30.227 29.700 -0.271 0.000 0.984 172 E HN 0.137 nan 8.360 nan 0.000 0.427 173 S N 2.801 118.445 115.700 -0.095 0.000 2.568 173 S HA 0.049 4.517 4.470 -0.003 0.000 0.282 173 S C 0.859 175.422 174.600 -0.062 0.000 1.338 173 S CA -0.083 58.078 58.200 -0.064 0.000 1.045 173 S CB 0.834 64.008 63.200 -0.042 0.000 0.873 173 S HN 0.568 nan 8.310 nan 0.000 0.516 174 K N 1.433 121.803 120.400 -0.051 0.000 2.034 174 K HA -0.247 4.072 4.320 -0.003 0.000 0.214 174 K C 2.222 178.797 176.600 -0.041 0.000 1.051 174 K CA 2.090 58.349 56.287 -0.047 0.000 0.931 174 K CB -0.312 32.166 32.500 -0.038 0.000 0.715 174 K HN 0.906 nan 8.250 nan 0.000 0.446 175 E N 0.889 121.070 120.200 -0.032 0.000 2.077 175 E HA -0.171 4.177 4.350 -0.003 0.000 0.193 175 E C 1.921 178.510 176.600 -0.019 0.000 0.989 175 E CA 1.216 57.602 56.400 -0.024 0.000 0.800 175 E CB 0.151 29.842 29.700 -0.016 0.000 0.746 175 E HN 0.070 nan 8.360 nan 0.000 0.452 176 V N 1.001 120.907 119.914 -0.013 0.000 2.453 176 V HA -0.170 3.948 4.120 -0.003 0.000 0.247 176 V C 2.601 178.698 176.094 0.006 0.000 1.048 176 V CA 1.904 64.213 62.300 0.015 0.000 1.049 176 V CB -0.584 31.260 31.823 0.034 0.000 0.672 176 V HN 0.257 nan 8.190 nan 0.000 0.457 177 R N 0.181 120.657 120.500 -0.040 0.000 2.075 177 R HA -0.123 4.215 4.340 -0.003 0.000 0.232 177 R C 2.340 178.604 176.300 -0.060 0.000 1.126 177 R CA 1.503 57.562 56.100 -0.067 0.000 0.963 177 R CB -0.418 29.818 30.300 -0.107 0.000 0.858 177 R HN 0.487 nan 8.270 nan 0.000 0.435 178 A N -0.010 122.779 122.820 -0.052 0.000 1.883 178 A HA -0.158 4.160 4.320 -0.003 0.000 0.217 178 A C 2.195 179.746 177.584 -0.055 0.000 1.186 178 A CA 1.986 53.993 52.037 -0.051 0.000 0.624 178 A CB -0.647 18.328 19.000 -0.042 0.000 0.822 178 A HN 0.392 nan 8.150 nan 0.000 0.444 179 S N -0.351 115.320 115.700 -0.048 0.000 2.368 179 S HA -0.063 4.405 4.470 -0.003 0.000 0.225 179 S C 2.297 176.839 174.600 -0.096 0.000 1.030 179 S CA 1.266 59.428 58.200 -0.063 0.000 0.999 179 S CB -0.453 62.724 63.200 -0.040 0.000 0.844 179 S HN 0.806 nan 8.310 nan 0.000 0.459 180 A N 1.530 124.312 122.820 -0.064 0.000 1.930 180 A HA -0.092 4.227 4.320 -0.003 0.000 0.217 180 A C 2.031 179.551 177.584 -0.107 0.000 1.175 180 A CA 1.345 53.333 52.037 -0.083 0.000 0.627 180 A CB -0.385 18.624 19.000 0.015 0.000 0.815 180 A HN 0.434 nan 8.150 nan 0.000 0.443 181 K N -0.268 120.080 120.400 -0.085 0.000 2.057 181 K HA -0.092 4.227 4.320 -0.003 0.000 0.207 181 K C 2.289 178.837 176.600 -0.086 0.000 1.049 181 K CA 1.181 57.425 56.287 -0.071 0.000 0.931 181 K CB -0.324 32.140 32.500 -0.060 0.000 0.714 181 K HN 0.442 nan 8.250 nan 0.000 0.440 182 A N 1.333 124.088 122.820 -0.108 0.000 1.933 182 A HA -0.121 4.198 4.320 -0.003 0.000 0.218 182 A C 2.100 179.555 177.584 -0.216 0.000 1.175 182 A CA 1.120 53.082 52.037 -0.126 0.000 0.628 182 A CB -0.515 18.420 19.000 -0.109 0.000 0.814 182 A HN 0.176 nan 8.150 nan 0.000 0.444 183 L N -0.554 120.473 121.223 -0.326 0.000 2.056 183 L HA -0.151 4.187 4.340 -0.003 0.000 0.207 183 L C 2.571 179.050 176.870 -0.651 0.000 1.078 183 L CA 1.105 55.551 54.840 -0.657 0.000 0.749 183 L CB -0.391 41.160 42.059 -0.846 0.000 0.901 183 L HN 0.268 nan 8.230 nan 0.000 0.433 184 V N -0.286 119.454 119.914 -0.290 0.000 2.252 184 V HA -0.403 3.715 4.120 -0.003 0.000 0.249 184 V C 2.423 178.529 176.094 0.020 0.000 1.056 184 V CA 2.217 64.511 62.300 -0.010 0.000 1.022 184 V CB -0.602 31.296 31.823 0.126 0.000 0.641 184 V HN 0.555 nan 8.190 nan 0.000 0.445 185 Q N -0.158 119.623 119.800 -0.031 0.000 2.050 185 Q HA -0.272 4.066 4.340 -0.003 0.000 0.202 185 Q C 2.443 178.439 176.000 -0.005 0.000 0.980 185 Q CA 2.099 57.899 55.803 -0.005 0.000 0.840 185 Q CB -0.152 28.573 28.738 -0.022 0.000 0.898 185 Q HN 0.607 nan 8.270 nan 0.000 0.424 186 K N -0.439 119.911 120.400 -0.083 0.000 2.009 186 K HA -0.186 4.132 4.320 -0.003 0.000 0.210 186 K C 1.768 178.438 176.600 0.118 0.000 1.049 186 K CA 1.645 57.901 56.287 -0.052 0.000 0.929 186 K CB -0.176 32.209 32.500 -0.191 0.000 0.714 186 K HN 0.340 nan 8.250 nan 0.000 0.440 187 W N 1.149 122.453 121.300 0.007 0.000 2.402 187 W HA -0.065 4.594 4.660 -0.003 0.000 0.286 187 W C 2.224 178.748 176.519 0.008 0.000 1.221 187 W CA 1.059 58.407 57.345 0.006 0.000 1.257 187 W CB -1.234 28.235 29.460 0.015 0.000 1.120 187 W HN 0.183 nan 8.180 nan 0.000 0.551 188 T N 0.672 115.362 114.554 0.228 0.000 2.643 188 T HA -0.202 4.147 4.350 -0.003 0.000 0.264 188 T C 1.683 176.440 174.700 0.096 0.000 1.045 188 T CA 1.616 63.794 62.100 0.130 0.000 1.155 188 T CB -0.658 68.267 68.868 0.095 0.000 0.863 188 T HN -0.021 nan 8.240 nan 0.000 0.420 189 N N 1.123 119.871 118.700 0.080 0.000 2.069 189 N HA -0.156 4.582 4.740 -0.003 0.000 0.196 189 N C 1.900 177.446 175.510 0.060 0.000 1.024 189 N CA 1.518 54.602 53.050 0.057 0.000 0.869 189 N CB -0.318 38.195 38.487 0.043 0.000 1.035 189 N HN 0.582 nan 8.380 nan 0.000 0.434 190 E N -0.229 120.023 120.200 0.087 0.000 2.046 190 E HA -0.016 4.332 4.350 -0.003 0.000 0.190 190 E C 0.627 177.261 176.600 0.056 0.000 0.982 190 E CA 0.434 56.879 56.400 0.074 0.000 0.800 190 E CB 0.184 29.946 29.700 0.103 0.000 0.756 190 E HN 0.001 nan 8.360 nan 0.000 0.449 191 V N 0.000 119.953 119.914 0.065 0.000 2.409 191 V HA 0.000 4.118 4.120 -0.003 0.000 0.244 191 V CA 0.000 62.325 62.300 0.041 0.000 1.235 191 V CB 0.000 31.845 31.823 0.036 0.000 1.184 191 V HN 0.000 nan 8.190 nan 0.000 0.556