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 1r8m_1_E DATA FIRST_RESID 51 DATA SEQUENCE EANEGSKTLQ RNRKMAMGRK KFNMDPKKGI QFLVENELLQ NTPEEIARFL DATA SEQUENCE YKGEGLNKTA IGDYLGEREE LNLAVLHAFV DLHEFTDLNL VQALRQFLWS DATA SEQUENCE FRLPGEAQKI DRMMEAFAQR YCLXNPGVFQ STDTCYVLSY SVIMLNTDLH DATA SEQUENCE NPNVRDKMGL ERFVAMNRGI NEGGDLPEEL LRNLYDSIRN EPFKIP 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 51 E HA 0.000 nan 4.350 nan 0.000 0.291 51 E C 0.000 176.600 176.600 -0.000 0.000 1.382 51 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 51 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 52 A N 3.054 125.873 122.820 -0.001 0.000 2.450 52 A HA 0.278 4.635 4.320 0.062 0.000 0.255 52 A C 0.275 177.859 177.584 -0.001 0.000 1.096 52 A CA -0.169 51.867 52.037 -0.001 0.000 0.778 52 A CB 0.098 19.096 19.000 -0.002 0.000 1.031 52 A HN 0.389 nan 8.150 nan 0.000 0.494 53 N N 2.133 120.833 118.700 0.000 0.000 2.558 53 N HA 0.150 4.927 4.740 0.062 0.000 0.242 53 N C 0.407 175.917 175.510 0.001 0.000 0.979 53 N CA -0.222 52.828 53.050 0.001 0.000 0.931 53 N CB 1.250 39.739 38.487 0.002 0.000 1.122 53 N HN 0.682 nan 8.380 nan 0.000 0.508 54 E N 1.980 122.180 120.200 0.000 0.000 2.204 54 E HA -0.036 4.351 4.350 0.062 0.000 0.195 54 E C 1.670 178.271 176.600 0.002 0.000 0.990 54 E CA 1.396 57.797 56.400 0.000 0.000 0.821 54 E CB -0.057 29.643 29.700 -0.001 0.000 0.750 54 E HN 0.794 nan 8.360 nan 0.000 0.477 55 G N -0.610 108.192 108.800 0.003 0.000 2.422 55 G HA2 -0.235 3.762 3.960 0.062 0.000 0.218 55 G HA3 -0.235 3.762 3.960 0.062 0.000 0.218 55 G C 1.667 176.570 174.900 0.005 0.000 1.140 55 G CA 0.866 45.968 45.100 0.004 0.000 0.775 55 G HN 0.221 nan 8.290 nan 0.000 0.545 56 S N 0.393 116.095 115.700 0.005 0.000 2.383 56 S HA -0.044 4.463 4.470 0.062 0.000 0.227 56 S C 2.219 176.823 174.600 0.006 0.000 1.026 56 S CA 1.144 59.347 58.200 0.006 0.000 0.981 56 S CB -0.133 63.071 63.200 0.005 0.000 0.818 56 S HN 0.406 nan 8.310 nan 0.000 0.472 57 K N 0.699 121.101 120.400 0.003 0.000 2.057 57 K HA -0.062 4.295 4.320 0.062 0.000 0.207 57 K C 2.298 178.900 176.600 0.004 0.000 1.049 57 K CA 1.554 57.842 56.287 0.002 0.000 0.931 57 K CB -0.471 32.028 32.500 -0.002 0.000 0.714 57 K HN 0.286 nan 8.250 nan 0.000 0.440 58 T N 2.112 116.670 114.554 0.005 0.000 2.708 58 T HA -0.097 4.290 4.350 0.062 0.000 0.266 58 T C 1.902 176.610 174.700 0.013 0.000 1.037 58 T CA 1.021 63.126 62.100 0.008 0.000 1.146 58 T CB -0.176 68.697 68.868 0.008 0.000 0.865 58 T HN 0.105 nan 8.240 nan 0.000 0.435 59 L N 0.809 122.040 121.223 0.013 0.000 2.017 59 L HA -0.143 4.234 4.340 0.062 0.000 0.208 59 L C 2.992 179.875 176.870 0.022 0.000 1.073 59 L CA 1.417 56.267 54.840 0.017 0.000 0.745 59 L CB -0.599 41.469 42.059 0.014 0.000 0.894 59 L HN 0.308 nan 8.230 nan 0.000 0.432 60 Q N 0.420 120.232 119.800 0.020 0.000 2.084 60 Q HA -0.228 4.149 4.340 0.062 0.000 0.202 60 Q C 2.380 178.400 176.000 0.033 0.000 0.978 60 Q CA 1.575 57.394 55.803 0.026 0.000 0.844 60 Q CB 0.070 28.820 28.738 0.019 0.000 0.898 60 Q HN 0.430 nan 8.270 nan 0.000 0.426 61 R N 0.102 120.615 120.500 0.023 0.000 2.081 61 R HA -0.114 4.263 4.340 0.062 0.000 0.235 61 R C 2.069 178.393 176.300 0.041 0.000 1.131 61 R CA 1.532 57.645 56.100 0.023 0.000 0.960 61 R CB -0.198 30.106 30.300 0.007 0.000 0.856 61 R HN 0.344 nan 8.270 nan 0.000 0.436 62 N N 0.487 119.210 118.700 0.038 0.000 2.104 62 N HA -0.186 4.591 4.740 0.062 0.000 0.190 62 N C 1.734 177.278 175.510 0.058 0.000 1.024 62 N CA 1.138 54.215 53.050 0.044 0.000 0.853 62 N CB -0.256 38.251 38.487 0.033 0.000 1.008 62 N HN 0.065 nan 8.380 nan 0.000 0.424 63 R N 1.650 122.184 120.500 0.056 0.000 2.075 63 R HA 0.066 4.443 4.340 0.062 0.000 0.232 63 R C 1.824 178.183 176.300 0.099 0.000 1.126 63 R CA 1.358 57.495 56.100 0.063 0.000 0.963 63 R CB -0.098 30.235 30.300 0.053 0.000 0.858 63 R HN 0.183 nan 8.270 nan 0.000 0.435 64 K N -0.618 119.860 120.400 0.130 0.000 2.097 64 K HA -0.150 4.207 4.320 0.062 0.000 0.205 64 K C 1.963 178.734 176.600 0.285 0.000 1.050 64 K CA 1.644 58.078 56.287 0.245 0.000 0.938 64 K CB -0.207 32.400 32.500 0.180 0.000 0.718 64 K HN 0.141 nan 8.250 nan 0.000 0.442 65 M N 1.127 120.831 119.600 0.173 0.000 2.117 65 M HA -0.089 4.428 4.480 0.062 0.000 0.262 65 M C 1.981 178.375 176.300 0.155 0.000 1.065 65 M CA 1.586 56.986 55.300 0.166 0.000 1.114 65 M CB -0.302 32.367 32.600 0.114 0.000 1.361 65 M HN 0.105 nan 8.290 nan 0.000 0.408 66 A N -0.154 122.731 122.820 0.108 0.000 1.930 66 A HA -0.151 4.206 4.320 0.062 0.000 0.217 66 A C 2.177 179.795 177.584 0.057 0.000 1.175 66 A CA 1.994 54.075 52.037 0.072 0.000 0.627 66 A CB -0.695 18.333 19.000 0.048 0.000 0.815 66 A HN 0.627 nan 8.150 nan 0.000 0.443 67 M N -0.640 118.991 119.600 0.052 0.000 2.132 67 M HA -0.071 4.446 4.480 0.062 0.000 0.263 67 M C 2.335 178.561 176.300 -0.124 0.000 1.065 67 M CA 1.414 56.681 55.300 -0.054 0.000 1.122 67 M CB -0.606 31.937 32.600 -0.095 0.000 1.365 67 M HN 0.492 nan 8.290 nan 0.000 0.411 68 G N 0.406 109.225 108.800 0.031 0.000 2.440 68 G HA2 -0.210 3.787 3.960 0.062 0.000 0.218 68 G HA3 -0.210 3.787 3.960 0.062 0.000 0.218 68 G C 1.641 176.655 174.900 0.190 0.000 1.154 68 G CA 0.713 45.909 45.100 0.159 0.000 0.767 68 G HN 0.391 nan 8.290 nan 0.000 0.552 69 R N 0.224 120.836 120.500 0.186 0.000 2.081 69 R HA -0.023 4.354 4.340 0.062 0.000 0.235 69 R C 2.541 178.942 176.300 0.168 0.000 1.131 69 R CA 1.445 57.660 56.100 0.191 0.000 0.960 69 R CB -0.300 30.064 30.300 0.107 0.000 0.856 69 R HN 0.364 nan 8.270 nan 0.000 0.436 70 K N 1.456 121.904 120.400 0.080 0.000 2.057 70 K HA -0.157 4.200 4.320 0.062 0.000 0.207 70 K C 1.806 178.423 176.600 0.029 0.000 1.049 70 K CA 1.488 57.799 56.287 0.040 0.000 0.931 70 K CB 0.117 32.615 32.500 -0.004 0.000 0.714 70 K HN 0.024 nan 8.250 nan 0.000 0.440 71 K N -0.317 120.082 120.400 -0.003 0.000 2.097 71 K HA -0.135 4.221 4.320 0.062 0.000 0.205 71 K C 1.969 178.599 176.600 0.050 0.000 1.050 71 K CA 1.396 57.664 56.287 -0.032 0.000 0.938 71 K CB -0.232 32.183 32.500 -0.140 0.000 0.718 71 K HN 0.140 nan 8.250 nan 0.000 0.442 72 F N 2.766 122.723 119.950 0.013 0.000 2.095 72 F HA -0.232 4.330 4.527 0.058 0.000 0.298 72 F C 1.697 177.514 175.800 0.029 0.000 1.104 72 F CA 1.494 59.522 58.000 0.047 0.000 1.232 72 F CB -0.120 38.944 39.000 0.106 0.000 0.987 72 F HN 0.034 nan 8.300 nan 0.000 0.475 73 N N 0.107 118.894 118.700 0.145 0.000 2.309 73 N HA -0.151 4.626 4.740 0.062 0.000 0.182 73 N C 1.837 177.308 175.510 -0.066 0.000 1.018 73 N CA 1.597 54.676 53.050 0.048 0.000 0.876 73 N CB -0.338 38.208 38.487 0.099 0.000 0.972 73 N HN 0.419 nan 8.380 nan 0.000 0.434 74 M N -0.881 118.681 119.600 -0.062 0.000 2.287 74 M HA 0.006 4.523 4.480 0.062 0.000 0.266 74 M C -0.137 176.098 176.300 -0.107 0.000 1.079 74 M CA 0.903 56.159 55.300 -0.073 0.000 1.146 74 M CB 0.311 32.881 32.600 -0.050 0.000 1.374 74 M HN -0.112 nan 8.290 nan 0.000 0.435 75 D N -0.724 119.590 120.400 -0.144 0.000 2.445 75 D HA 0.178 4.855 4.640 0.062 0.000 0.236 75 D C -2.358 173.827 176.300 -0.192 0.000 1.315 75 D CA -1.313 52.606 54.000 -0.134 0.000 0.924 75 D CB 1.180 41.942 40.800 -0.063 0.000 1.447 75 D HN -0.166 nan 8.370 nan 0.000 0.532 76 P HA -0.165 nan 4.420 nan 0.000 0.216 76 P C 1.322 178.612 177.300 -0.017 0.000 1.153 76 P CA 1.177 63.914 63.100 -0.605 0.000 0.858 76 P CB 0.615 31.936 31.700 -0.632 0.000 0.789 77 K N 0.036 120.502 120.400 0.111 0.000 2.057 77 K HA -0.075 4.282 4.320 0.062 0.000 0.206 77 K C 2.051 178.737 176.600 0.143 0.000 1.050 77 K CA 1.300 57.711 56.287 0.206 0.000 0.935 77 K CB -0.356 32.222 32.500 0.130 0.000 0.715 77 K HN -0.028 nan 8.250 nan 0.000 0.439 78 K N -0.786 119.664 120.400 0.083 0.000 2.063 78 K HA -0.099 4.258 4.320 0.062 0.000 0.208 78 K C 2.117 178.802 176.600 0.142 0.000 1.048 78 K CA 1.502 57.842 56.287 0.088 0.000 0.928 78 K CB -0.360 32.163 32.500 0.038 0.000 0.713 78 K HN 0.330 nan 8.250 nan 0.000 0.442 79 G N 1.938 110.831 108.800 0.154 0.000 2.433 79 G HA2 -0.210 3.787 3.960 0.062 0.000 0.216 79 G HA3 -0.210 3.787 3.960 0.062 0.000 0.216 79 G C 1.487 176.547 174.900 0.267 0.000 1.186 79 G CA 0.421 45.675 45.100 0.257 0.000 0.779 79 G HN 0.063 nan 8.290 nan 0.000 0.543 80 I N 0.984 121.696 120.570 0.236 0.000 2.226 80 I HA -0.175 4.032 4.170 0.062 0.000 0.245 80 I C 2.670 178.826 176.117 0.065 0.000 1.100 80 I CA 1.279 62.626 61.300 0.078 0.000 1.374 80 I CB -1.206 36.815 38.000 0.035 0.000 1.057 80 I HN 0.347 nan 8.210 nan 0.000 0.413 81 Q N 0.217 120.088 119.800 0.119 0.000 2.124 81 Q HA -0.259 4.118 4.340 0.062 0.000 0.202 81 Q C 2.375 178.428 176.000 0.088 0.000 0.977 81 Q CA 1.750 57.607 55.803 0.091 0.000 0.850 81 Q CB -0.219 28.581 28.738 0.104 0.000 0.901 81 Q HN 0.425 nan 8.270 nan 0.000 0.429 82 F N 0.603 120.554 119.950 0.002 0.000 2.084 82 F HA -0.162 4.402 4.527 0.062 0.000 0.296 82 F C 1.723 177.503 175.800 -0.033 0.000 1.111 82 F CA 1.262 59.259 58.000 -0.005 0.000 1.224 82 F CB -0.239 38.769 39.000 0.013 0.000 0.991 82 F HN 0.032 nan 8.300 nan 0.000 0.471 83 L N -0.391 120.823 121.223 -0.015 0.000 2.013 83 L HA -0.264 4.113 4.340 0.062 0.000 0.212 83 L C 2.411 179.143 176.870 -0.229 0.000 1.073 83 L CA 1.290 56.022 54.840 -0.181 0.000 0.753 83 L CB -0.991 40.944 42.059 -0.207 0.000 0.890 83 L HN 0.075 nan 8.230 nan 0.000 0.432 84 V N -0.093 119.724 119.914 -0.162 0.000 2.261 84 V HA -0.281 3.876 4.120 0.062 0.000 0.246 84 V C 2.360 178.371 176.094 -0.139 0.000 1.047 84 V CA 1.945 64.168 62.300 -0.129 0.000 1.015 84 V CB -0.488 31.291 31.823 -0.073 0.000 0.642 84 V HN 0.475 nan 8.190 nan 0.000 0.446 85 E N 0.155 120.265 120.200 -0.151 0.000 2.160 85 E HA -0.185 4.202 4.350 0.062 0.000 0.195 85 E C 1.508 177.983 176.600 -0.209 0.000 0.991 85 E CA 1.136 57.445 56.400 -0.152 0.000 0.810 85 E CB -0.188 29.434 29.700 -0.129 0.000 0.742 85 E HN 0.589 nan 8.360 nan 0.000 0.466 86 N N 0.682 119.187 118.700 -0.325 0.000 2.268 86 N HA -0.009 4.768 4.740 0.062 0.000 0.204 86 N C -0.714 174.674 175.510 -0.204 0.000 1.124 86 N CA 0.198 53.063 53.050 -0.309 0.000 0.838 86 N CB 0.567 38.756 38.487 -0.497 0.000 0.994 86 N HN 0.129 nan 8.380 nan 0.000 0.489 87 E N -0.116 119.983 120.200 -0.167 0.000 2.476 87 E HA -0.197 4.190 4.350 0.062 0.000 0.251 87 E C 0.498 177.031 176.600 -0.111 0.000 1.130 87 E CA 0.125 56.454 56.400 -0.118 0.000 0.736 87 E CB -1.526 28.122 29.700 -0.087 0.000 1.298 87 E HN 0.414 nan 8.360 nan 0.000 0.400 88 L N -0.730 120.408 121.223 -0.141 0.000 2.556 88 L HA 0.249 4.626 4.340 0.062 0.000 0.226 88 L C 0.342 177.130 176.870 -0.135 0.000 1.089 88 L CA 0.050 54.820 54.840 -0.118 0.000 0.864 88 L CB 0.447 42.430 42.059 -0.126 0.000 1.067 88 L HN 0.143 nan 8.230 nan 0.000 0.477 89 L N -0.173 120.949 121.223 -0.168 0.000 2.493 89 L HA 0.329 4.706 4.340 0.062 0.000 0.265 89 L C -0.788 176.004 176.870 -0.129 0.000 0.954 89 L CA -0.310 54.418 54.840 -0.187 0.000 0.844 89 L CB 1.930 43.774 42.059 -0.358 0.000 1.302 89 L HN -0.019 nan 8.230 nan 0.000 0.405 90 Q N 2.416 122.164 119.800 -0.086 0.000 2.337 90 Q HA 0.149 4.525 4.340 0.062 0.000 0.270 90 Q C -0.190 175.780 176.000 -0.050 0.000 1.002 90 Q CA 0.038 55.807 55.803 -0.056 0.000 0.888 90 Q CB 0.476 29.194 28.738 -0.033 0.000 1.222 90 Q HN 0.472 nan 8.270 nan 0.000 0.400 91 N N 2.206 120.886 118.700 -0.034 0.000 3.254 91 N HA -0.001 4.776 4.740 0.062 0.000 0.308 91 N C -1.294 174.220 175.510 0.006 0.000 1.281 91 N CA -0.034 53.009 53.050 -0.012 0.000 1.212 91 N CB 0.039 38.522 38.487 -0.005 0.000 1.478 91 N HN 0.562 nan 8.380 nan 0.000 0.548 92 T N -2.397 112.163 114.554 0.009 0.000 2.887 92 T HA 0.455 4.842 4.350 0.062 0.000 0.288 92 T C -1.904 172.822 174.700 0.043 0.000 1.021 92 T CA -2.003 60.109 62.100 0.021 0.000 1.000 92 T CB 2.196 71.069 68.868 0.010 0.000 1.034 92 T HN -0.165 nan 8.240 nan 0.000 0.467 93 P HA -0.152 nan 4.420 nan 0.000 0.216 93 P C 1.437 178.787 177.300 0.082 0.000 1.157 93 P CA 1.179 64.326 63.100 0.078 0.000 0.880 93 P CB 0.190 31.923 31.700 0.055 0.000 0.791 94 E N -0.148 120.079 120.200 0.047 0.000 2.051 94 E HA -0.203 4.184 4.350 0.062 0.000 0.192 94 E C 1.971 178.608 176.600 0.061 0.000 0.991 94 E CA 1.440 57.864 56.400 0.040 0.000 0.799 94 E CB -0.780 28.923 29.700 0.006 0.000 0.748 94 E HN 0.094 nan 8.360 nan 0.000 0.449 95 E N 0.101 120.330 120.200 0.047 0.000 2.072 95 E HA -0.107 4.280 4.350 0.062 0.000 0.191 95 E C 2.330 178.977 176.600 0.078 0.000 0.985 95 E CA 0.907 57.336 56.400 0.048 0.000 0.801 95 E CB -0.218 29.489 29.700 0.011 0.000 0.750 95 E HN 0.428 nan 8.360 nan 0.000 0.452 96 I N 0.951 121.565 120.570 0.072 0.000 2.252 96 I HA -0.239 3.968 4.170 0.062 0.000 0.245 96 I C 2.474 178.712 176.117 0.202 0.000 1.102 96 I CA 0.991 62.341 61.300 0.083 0.000 1.385 96 I CB -0.336 37.711 38.000 0.078 0.000 1.064 96 I HN -0.010 nan 8.210 nan 0.000 0.414 97 A N 0.906 123.857 122.820 0.219 0.000 1.908 97 A HA -0.225 4.132 4.320 0.062 0.000 0.218 97 A C 2.391 180.172 177.584 0.329 0.000 1.181 97 A CA 1.559 53.793 52.037 0.328 0.000 0.627 97 A CB -0.598 18.578 19.000 0.293 0.000 0.818 97 A HN 0.313 nan 8.150 nan 0.000 0.445 98 R N -1.994 118.633 120.500 0.211 0.000 2.091 98 R HA -0.146 4.231 4.340 0.062 0.000 0.238 98 R C 2.017 178.461 176.300 0.240 0.000 1.136 98 R CA 1.644 57.858 56.100 0.191 0.000 0.959 98 R CB -0.550 29.820 30.300 0.116 0.000 0.856 98 R HN 0.614 nan 8.270 nan 0.000 0.437 99 F N 1.495 121.478 119.950 0.055 0.000 2.095 99 F HA -0.191 4.374 4.527 0.064 0.000 0.298 99 F C 1.805 177.594 175.800 -0.019 0.000 1.104 99 F CA 1.544 59.534 58.000 -0.017 0.000 1.232 99 F CB -0.129 38.817 39.000 -0.090 0.000 0.987 99 F HN -0.090 nan 8.300 nan 0.000 0.475 100 L N -1.375 119.923 121.223 0.125 0.000 2.240 100 L HA -0.171 4.206 4.340 0.062 0.000 0.211 100 L C 2.205 179.242 176.870 0.278 0.000 1.106 100 L CA 0.971 55.834 54.840 0.037 0.000 0.793 100 L CB -0.912 41.237 42.059 0.150 0.000 0.927 100 L HN 0.220 nan 8.230 nan 0.000 0.446 101 Y N 1.254 121.714 120.300 0.268 0.000 2.220 101 Y HA -0.266 4.322 4.550 0.062 0.000 0.291 101 Y C 2.672 178.581 175.900 0.015 0.000 1.129 101 Y CA 1.769 59.953 58.100 0.140 0.000 1.161 101 Y CB 0.036 38.460 38.460 -0.060 0.000 0.997 101 Y HN -0.001 nan 8.280 nan 0.000 0.522 102 K N 0.044 120.466 120.400 0.035 0.000 2.009 102 K HA -0.063 4.294 4.320 0.062 0.000 0.210 102 K C 1.481 177.964 176.600 -0.196 0.000 1.049 102 K CA 1.838 58.065 56.287 -0.099 0.000 0.929 102 K CB -0.741 31.726 32.500 -0.055 0.000 0.714 102 K HN 0.464 nan 8.250 nan 0.000 0.440 103 G N 1.083 109.718 108.800 -0.276 0.000 2.176 103 G HA2 -0.351 3.646 3.960 0.062 0.000 0.252 103 G HA3 -0.351 3.646 3.960 0.062 0.000 0.252 103 G C -0.374 174.349 174.900 -0.296 0.000 1.024 103 G CA 0.562 45.478 45.100 -0.307 0.000 0.755 103 G HN 0.581 nan 8.290 nan 0.000 0.507 104 E N 0.037 120.049 120.200 -0.313 0.000 2.265 104 E HA 0.437 4.824 4.350 0.062 0.000 0.272 104 E C 1.548 178.036 176.600 -0.187 0.000 1.067 104 E CA 0.622 56.903 56.400 -0.199 0.000 0.900 104 E CB -0.316 29.294 29.700 -0.150 0.000 1.017 104 E HN 1.498 nan 8.360 nan 0.000 0.431 105 G N 4.518 113.246 108.800 -0.119 0.000 2.258 105 G HA2 -0.278 3.719 3.960 0.062 0.000 0.274 105 G HA3 -0.278 3.719 3.960 0.062 0.000 0.274 105 G C -0.011 174.844 174.900 -0.075 0.000 1.021 105 G CA 0.474 45.529 45.100 -0.076 0.000 0.798 105 G HN 0.459 nan 8.290 nan 0.000 0.507 106 L N 0.107 121.254 121.223 -0.127 0.000 2.309 106 L HA 0.378 4.755 4.340 0.062 0.000 0.282 106 L C 0.544 177.411 176.870 -0.005 0.000 1.036 106 L CA -1.100 53.695 54.840 -0.075 0.000 0.806 106 L CB 1.413 43.310 42.059 -0.270 0.000 1.220 106 L HN 0.176 nan 8.230 nan 0.000 0.429 107 N N 2.828 121.581 118.700 0.088 0.000 2.442 107 N HA 0.021 4.798 4.740 0.062 0.000 0.265 107 N C 0.596 176.140 175.510 0.057 0.000 1.138 107 N CA 0.121 53.198 53.050 0.045 0.000 0.956 107 N CB 1.160 39.675 38.487 0.047 0.000 1.067 107 N HN 0.599 nan 8.380 nan 0.000 0.474 108 K N 1.900 122.285 120.400 -0.025 0.000 2.209 108 K HA -0.073 4.284 4.320 0.062 0.000 0.204 108 K C 1.358 177.968 176.600 0.017 0.000 1.048 108 K CA 1.220 57.492 56.287 -0.026 0.000 0.940 108 K CB 0.170 32.577 32.500 -0.156 0.000 0.729 108 K HN 0.560 nan 8.250 nan 0.000 0.451 109 T N 1.068 115.619 114.554 -0.005 0.000 2.777 109 T HA -0.126 4.261 4.350 0.062 0.000 0.266 109 T C 1.981 176.694 174.700 0.021 0.000 1.040 109 T CA 1.282 63.384 62.100 0.004 0.000 1.141 109 T CB -0.169 68.687 68.868 -0.020 0.000 0.868 109 T HN 0.311 nan 8.240 nan 0.000 0.444 110 A N 1.331 124.160 122.820 0.016 0.000 1.883 110 A HA -0.067 4.290 4.320 0.062 0.000 0.217 110 A C 2.273 179.903 177.584 0.078 0.000 1.186 110 A CA 1.327 53.333 52.037 -0.052 0.000 0.624 110 A CB -0.841 18.073 19.000 -0.144 0.000 0.822 110 A HN 0.517 nan 8.150 nan 0.000 0.444 111 I N -0.364 120.359 120.570 0.256 0.000 2.127 111 I HA -0.253 3.953 4.170 0.062 0.000 0.241 111 I C 2.771 178.946 176.117 0.097 0.000 1.075 111 I CA 1.313 62.771 61.300 0.263 0.000 1.334 111 I CB -0.858 37.233 38.000 0.152 0.000 1.040 111 I HN 0.411 nan 8.210 nan 0.000 0.405 112 G N 0.397 109.269 108.800 0.121 0.000 2.469 112 G HA2 -0.285 3.712 3.960 0.062 0.000 0.219 112 G HA3 -0.285 3.712 3.960 0.062 0.000 0.219 112 G C 1.248 176.171 174.900 0.038 0.000 1.150 112 G CA 1.241 46.419 45.100 0.129 0.000 0.763 112 G HN 0.310 nan 8.290 nan 0.000 0.561 113 D N -0.890 119.533 120.400 0.038 0.000 2.117 113 D HA -0.081 4.596 4.640 0.062 0.000 0.198 113 D C 1.927 178.224 176.300 -0.005 0.000 0.982 113 D CA 0.555 54.556 54.000 0.001 0.000 0.828 113 D CB -0.363 40.421 40.800 -0.027 0.000 0.967 113 D HN 0.378 nan 8.370 nan 0.000 0.464 114 Y N 1.287 121.545 120.300 -0.070 0.000 2.128 114 Y HA -0.163 4.423 4.550 0.059 0.000 0.284 114 Y C 2.140 178.006 175.900 -0.057 0.000 1.154 114 Y CA 1.402 59.483 58.100 -0.033 0.000 1.149 114 Y CB -0.282 38.233 38.460 0.091 0.000 0.976 114 Y HN -0.078 nan 8.280 nan 0.000 0.505 115 L N -1.065 120.138 121.223 -0.034 0.000 2.275 115 L HA -0.093 4.284 4.340 0.062 0.000 0.215 115 L C 2.287 179.062 176.870 -0.159 0.000 1.119 115 L CA 1.061 55.797 54.840 -0.173 0.000 0.790 115 L CB -0.684 41.116 42.059 -0.432 0.000 0.919 115 L HN 0.361 nan 8.230 nan 0.000 0.443 116 G N -1.400 107.328 108.800 -0.120 0.000 3.088 116 G HA2 0.002 3.999 3.960 0.062 0.000 0.217 116 G HA3 0.002 3.999 3.960 0.062 0.000 0.217 116 G C 0.416 175.266 174.900 -0.083 0.000 1.159 116 G CA -0.297 44.760 45.100 -0.071 0.000 0.760 116 G HN 0.083 nan 8.290 nan 0.000 0.550 117 E N 0.850 120.961 120.200 -0.148 0.000 2.417 117 E HA 0.027 4.414 4.350 0.062 0.000 0.261 117 E C 0.137 176.671 176.600 -0.110 0.000 1.000 117 E CA -0.042 56.269 56.400 -0.147 0.000 0.919 117 E CB 1.047 30.602 29.700 -0.241 0.000 0.955 117 E HN 0.190 nan 8.360 nan 0.000 0.455 118 R N 3.234 123.694 120.500 -0.067 0.000 3.701 118 R HA 0.057 4.434 4.340 0.062 0.000 0.210 118 R C -0.605 175.668 176.300 -0.046 0.000 1.598 118 R CA -0.041 56.033 56.100 -0.043 0.000 1.427 118 R CB -0.038 30.250 30.300 -0.020 0.000 1.339 118 R HN 0.279 nan 8.270 nan 0.000 0.720 119 E N 0.500 120.662 120.200 -0.063 0.000 2.292 119 E HA 0.044 4.431 4.350 0.062 0.000 0.272 119 E C 0.173 176.747 176.600 -0.043 0.000 0.881 119 E CA -0.502 55.865 56.400 -0.056 0.000 0.754 119 E CB 1.696 31.345 29.700 -0.085 0.000 1.201 119 E HN 0.356 nan 8.360 nan 0.000 0.425 120 E N 2.612 122.800 120.200 -0.019 0.000 2.068 120 E HA -0.293 4.094 4.350 0.062 0.000 0.207 120 E C 1.561 178.164 176.600 0.005 0.000 1.032 120 E CA 1.796 58.195 56.400 -0.002 0.000 0.839 120 E CB 0.021 29.724 29.700 0.004 0.000 0.758 120 E HN 0.506 nan 8.360 nan 0.000 0.457 121 L N 1.447 122.672 121.223 0.004 0.000 2.012 121 L HA -0.186 4.191 4.340 0.062 0.000 0.210 121 L C 1.638 178.521 176.870 0.020 0.000 1.073 121 L CA 2.148 57.005 54.840 0.028 0.000 0.748 121 L CB -0.670 41.419 42.059 0.050 0.000 0.891 121 L HN 0.138 nan 8.230 nan 0.000 0.431 122 N N -0.763 117.893 118.700 -0.073 0.000 2.188 122 N HA -0.129 4.648 4.740 0.062 0.000 0.184 122 N C 1.821 177.298 175.510 -0.056 0.000 1.018 122 N CA 1.511 54.455 53.050 -0.176 0.000 0.858 122 N CB -0.371 37.881 38.487 -0.391 0.000 0.989 122 N HN 0.321 nan 8.380 nan 0.000 0.426 123 L N 0.268 121.475 121.223 -0.027 0.000 2.046 123 L HA -0.143 4.234 4.340 0.062 0.000 0.208 123 L C 2.380 179.300 176.870 0.084 0.000 1.077 123 L CA 1.236 56.092 54.840 0.025 0.000 0.747 123 L CB -0.580 41.494 42.059 0.024 0.000 0.896 123 L HN 0.204 nan 8.230 nan 0.000 0.432 124 A N -0.460 122.408 122.820 0.080 0.000 1.933 124 A HA -0.144 4.213 4.320 0.062 0.000 0.218 124 A C 2.353 180.012 177.584 0.125 0.000 1.175 124 A CA 1.778 53.873 52.037 0.098 0.000 0.628 124 A CB -0.787 18.251 19.000 0.063 0.000 0.814 124 A HN 0.197 nan 8.150 nan 0.000 0.444 125 V N -0.235 119.763 119.914 0.140 0.000 2.307 125 V HA -0.220 3.937 4.120 0.062 0.000 0.245 125 V C 2.495 178.721 176.094 0.220 0.000 1.045 125 V CA 1.924 64.341 62.300 0.196 0.000 1.024 125 V CB -0.772 31.222 31.823 0.284 0.000 0.651 125 V HN 0.629 nan 8.190 nan 0.000 0.449 126 L N 0.002 121.320 121.223 0.160 0.000 2.042 126 L HA -0.235 4.142 4.340 0.062 0.000 0.210 126 L C 2.414 179.456 176.870 0.287 0.000 1.076 126 L CA 2.549 57.486 54.840 0.161 0.000 0.749 126 L CB -1.050 41.053 42.059 0.072 0.000 0.893 126 L HN 0.535 nan 8.230 nan 0.000 0.432 127 H N -0.978 118.170 119.070 0.129 0.000 2.319 127 H HA -0.150 4.443 4.556 0.062 0.000 0.299 127 H C 2.072 177.474 175.328 0.124 0.000 1.092 127 H CA 1.157 57.274 56.048 0.114 0.000 1.302 127 H CB 0.179 29.985 29.762 0.073 0.000 1.373 127 H HN 0.511 nan 8.280 nan 0.000 0.497 128 A N 0.424 123.371 122.820 0.211 0.000 1.933 128 A HA -0.179 4.178 4.320 0.062 0.000 0.218 128 A C 2.244 179.933 177.584 0.174 0.000 1.175 128 A CA 1.351 53.453 52.037 0.107 0.000 0.628 128 A CB -1.069 17.974 19.000 0.073 0.000 0.814 128 A HN 0.616 nan 8.150 nan 0.000 0.444 129 F N 0.707 120.730 119.950 0.121 0.000 2.102 129 F HA -0.147 4.414 4.527 0.056 0.000 0.298 129 F C 2.200 178.121 175.800 0.201 0.000 1.105 129 F CA 2.001 60.095 58.000 0.156 0.000 1.239 129 F CB -0.185 38.916 39.000 0.168 0.000 0.991 129 F HN 0.028 nan 8.300 nan 0.000 0.474 130 V N 0.289 120.432 119.914 0.382 0.000 2.407 130 V HA -0.288 3.869 4.120 0.062 0.000 0.248 130 V C 1.811 177.943 176.094 0.063 0.000 1.055 130 V CA 2.110 64.547 62.300 0.229 0.000 1.049 130 V CB -0.766 31.195 31.823 0.230 0.000 0.662 130 V HN 0.268 nan 8.190 nan 0.000 0.455 131 D N 0.044 120.494 120.400 0.083 0.000 2.310 131 D HA -0.056 4.621 4.640 0.062 0.000 0.212 131 D C 1.920 178.126 176.300 -0.157 0.000 0.965 131 D CA 0.861 54.852 54.000 -0.015 0.000 0.879 131 D CB -0.107 40.710 40.800 0.029 0.000 0.921 131 D HN 0.374 nan 8.370 nan 0.000 0.510 132 L N -0.254 120.815 121.223 -0.257 0.000 2.395 132 L HA -0.016 4.361 4.340 0.062 0.000 0.218 132 L C 0.541 177.024 176.870 -0.646 0.000 1.130 132 L CA 0.173 54.680 54.840 -0.555 0.000 0.826 132 L CB -0.257 41.209 42.059 -0.987 0.000 0.941 132 L HN -0.016 nan 8.230 nan 0.000 0.451 133 H N 0.363 119.100 119.070 -0.556 0.000 2.771 133 H HA 0.128 4.719 4.556 0.059 0.000 0.364 133 H C 0.163 175.126 175.328 -0.609 0.000 1.133 133 H CA 0.326 56.062 56.048 -0.520 0.000 1.423 133 H CB 0.453 29.797 29.762 -0.697 0.000 1.425 133 H HN -0.140 nan 8.280 nan 0.000 0.606 134 E N 2.517 122.464 120.200 -0.422 0.000 2.141 134 E HA 0.119 4.506 4.350 0.062 0.000 0.259 134 E C -0.557 175.982 176.600 -0.101 0.000 0.883 134 E CA -0.337 55.908 56.400 -0.258 0.000 0.744 134 E CB 0.242 29.881 29.700 -0.102 0.000 1.150 134 E HN 0.474 nan 8.360 nan 0.000 0.420 135 F N 0.151 120.152 119.950 0.084 0.000 2.678 135 F HA 0.124 4.688 4.527 0.061 0.000 0.305 135 F C 1.057 176.847 175.800 -0.017 0.000 1.090 135 F CA -0.319 57.737 58.000 0.093 0.000 1.272 135 F CB -0.017 39.035 39.000 0.088 0.000 1.060 135 F HN 0.029 nan 8.300 nan 0.000 0.576 136 T N 1.956 116.566 114.554 0.092 0.000 2.928 136 T HA 0.023 4.410 4.350 0.062 0.000 0.305 136 T C 0.456 175.184 174.700 0.046 0.000 1.035 136 T CA 0.438 62.545 62.100 0.012 0.000 1.145 136 T CB 0.359 69.219 68.868 -0.013 0.000 0.963 136 T HN 0.268 nan 8.240 nan 0.000 0.545 137 D N -0.525 119.886 120.400 0.019 0.000 2.946 137 D HA -0.155 4.522 4.640 0.062 0.000 0.202 137 D C 0.011 176.369 176.300 0.097 0.000 1.068 137 D CA 0.794 54.820 54.000 0.044 0.000 1.011 137 D CB -1.244 39.581 40.800 0.042 0.000 1.105 137 D HN 0.449 nan 8.370 nan 0.000 0.425 138 L N 1.137 122.456 121.223 0.160 0.000 2.375 138 L HA 0.290 4.667 4.340 0.062 0.000 0.271 138 L C 1.156 178.215 176.870 0.315 0.000 1.107 138 L CA -0.801 54.182 54.840 0.239 0.000 0.806 138 L CB 0.756 43.014 42.059 0.332 0.000 1.146 138 L HN 0.018 nan 8.230 nan 0.000 0.447 139 N N 1.398 120.252 118.700 0.258 0.000 2.408 139 N HA 0.064 4.840 4.740 0.062 0.000 0.260 139 N C 0.489 176.148 175.510 0.248 0.000 1.242 139 N CA -0.573 52.629 53.050 0.253 0.000 0.959 139 N CB 0.647 39.225 38.487 0.152 0.000 1.201 139 N HN 0.498 nan 8.380 nan 0.000 0.511 140 L N 0.698 121.993 121.223 0.120 0.000 2.046 140 L HA -0.045 4.332 4.340 0.062 0.000 0.208 140 L C 1.817 178.749 176.870 0.104 0.000 1.077 140 L CA 1.407 56.215 54.840 -0.055 0.000 0.747 140 L CB -0.459 41.593 42.059 -0.013 0.000 0.896 140 L HN 0.569 nan 8.230 nan 0.000 0.432 141 V N -0.741 119.256 119.914 0.138 0.000 2.427 141 V HA -0.291 3.866 4.120 0.062 0.000 0.248 141 V C 2.496 178.719 176.094 0.215 0.000 1.051 141 V CA 1.735 64.137 62.300 0.170 0.000 1.048 141 V CB -0.554 31.310 31.823 0.069 0.000 0.666 141 V HN 0.539 nan 8.190 nan 0.000 0.456 142 Q N 0.014 119.928 119.800 0.190 0.000 2.061 142 Q HA -0.217 4.160 4.340 0.062 0.000 0.204 142 Q C 2.422 178.594 176.000 0.287 0.000 0.984 142 Q CA 2.016 57.946 55.803 0.213 0.000 0.846 142 Q CB -0.455 28.399 28.738 0.193 0.000 0.902 142 Q HN 0.678 nan 8.270 nan 0.000 0.421 143 A N 0.745 123.756 122.820 0.317 0.000 1.877 143 A HA -0.157 4.200 4.320 0.062 0.000 0.216 143 A C 2.091 179.840 177.584 0.276 0.000 1.186 143 A CA 1.104 53.352 52.037 0.352 0.000 0.620 143 A CB -0.751 18.385 19.000 0.228 0.000 0.822 143 A HN 0.299 nan 8.150 nan 0.000 0.443 144 L N -0.837 120.450 121.223 0.107 0.000 2.079 144 L HA -0.241 4.136 4.340 0.062 0.000 0.210 144 L C 2.891 179.772 176.870 0.019 0.000 1.081 144 L CA 1.575 56.310 54.840 -0.175 0.000 0.752 144 L CB -0.419 41.518 42.059 -0.203 0.000 0.896 144 L HN 0.377 nan 8.230 nan 0.000 0.433 145 R N -0.695 119.969 120.500 0.274 0.000 2.091 145 R HA -0.231 4.146 4.340 0.062 0.000 0.238 145 R C 2.278 178.745 176.300 0.278 0.000 1.136 145 R CA 1.617 57.892 56.100 0.291 0.000 0.959 145 R CB -0.396 30.079 30.300 0.292 0.000 0.856 145 R HN 0.459 nan 8.270 nan 0.000 0.437 146 Q N 0.033 120.062 119.800 0.382 0.000 2.050 146 Q HA -0.213 4.164 4.340 0.062 0.000 0.202 146 Q C 1.897 178.315 176.000 0.695 0.000 0.980 146 Q CA 1.621 57.730 55.803 0.511 0.000 0.840 146 Q CB -0.117 28.985 28.738 0.605 0.000 0.898 146 Q HN 0.252 nan 8.270 nan 0.000 0.424 147 F N 0.759 121.039 119.950 0.550 0.000 2.146 147 F HA -0.104 4.463 4.527 0.067 0.000 0.298 147 F C 1.597 177.562 175.800 0.274 0.000 1.096 147 F CA 1.226 59.534 58.000 0.513 0.000 1.275 147 F CB -0.075 39.114 39.000 0.315 0.000 1.008 147 F HN 0.053 nan 8.300 nan 0.000 0.480 148 L N -1.124 120.063 121.223 -0.059 0.000 2.591 148 L HA -0.109 4.268 4.340 0.062 0.000 0.228 148 L C 2.078 178.840 176.870 -0.181 0.000 1.133 148 L CA 0.077 54.645 54.840 -0.453 0.000 0.880 148 L CB -0.609 41.112 42.059 -0.564 0.000 1.033 148 L HN 0.434 nan 8.230 nan 0.000 0.450 149 W N 0.767 121.989 121.300 -0.130 0.000 2.658 149 W HA -0.122 4.553 4.660 0.023 0.000 0.263 149 W C 2.267 178.777 176.519 -0.015 0.000 1.274 149 W CA 1.098 58.406 57.345 -0.063 0.000 1.343 149 W CB 0.339 29.810 29.460 0.019 0.000 1.106 149 W HN 0.296 nan 8.180 nan 0.000 0.615 150 S N 0.247 116.024 115.700 0.130 0.000 2.522 150 S HA -0.021 4.486 4.470 0.062 0.000 0.227 150 S C 0.127 174.904 174.600 0.296 0.000 0.986 150 S CA 0.380 58.722 58.200 0.237 0.000 0.929 150 S CB -0.650 62.920 63.200 0.617 0.000 0.769 150 S HN 0.285 nan 8.310 nan 0.000 0.529 151 F N -1.403 118.478 119.950 -0.115 0.000 2.770 151 F HA 0.629 5.213 4.527 0.093 0.000 0.313 151 F C -0.975 174.709 175.800 -0.193 0.000 1.154 151 F CA -1.633 56.273 58.000 -0.157 0.000 0.923 151 F CB 1.004 39.908 39.000 -0.160 0.000 1.301 151 F HN -0.148 nan 8.300 nan 0.000 0.449 152 R N 2.637 123.014 120.500 -0.205 0.000 2.221 152 R HA 0.577 4.954 4.340 0.062 0.000 0.327 152 R C -0.887 175.331 176.300 -0.136 0.000 1.033 152 R CA -0.607 55.338 56.100 -0.257 0.000 0.887 152 R CB 0.730 30.955 30.300 -0.126 0.000 1.057 152 R HN 0.851 nan 8.270 nan 0.000 0.455 153 L N 7.089 128.142 121.223 -0.282 0.000 2.578 153 L HA 0.058 4.435 4.340 0.062 0.000 0.279 153 L C -1.658 175.226 176.870 0.023 0.000 1.227 153 L CA -1.230 53.581 54.840 -0.048 0.000 0.900 153 L CB 0.190 42.186 42.059 -0.105 0.000 1.144 153 L HN 0.548 nan 8.230 nan 0.000 0.496 154 P HA 0.006 nan 4.420 nan 0.000 0.270 154 P C 0.650 177.969 177.300 0.032 0.000 1.227 154 P CA -0.134 62.993 63.100 0.045 0.000 0.788 154 P CB 0.579 32.309 31.700 0.051 0.000 0.926 155 G N -0.073 108.739 108.800 0.021 0.000 2.511 155 G HA2 -0.072 3.925 3.960 0.062 0.000 0.217 155 G HA3 -0.072 3.925 3.960 0.062 0.000 0.217 155 G C 0.047 174.965 174.900 0.030 0.000 1.133 155 G CA 0.215 45.328 45.100 0.021 0.000 0.792 155 G HN 0.459 nan 8.290 nan 0.000 0.539 156 E N 0.223 120.443 120.200 0.033 0.000 2.290 156 E HA 0.526 4.913 4.350 0.062 0.000 0.277 156 E C 1.266 177.900 176.600 0.056 0.000 1.035 156 E CA 0.253 56.675 56.400 0.036 0.000 0.873 156 E CB 1.487 31.204 29.700 0.028 0.000 1.029 156 E HN 0.071 nan 8.360 nan 0.000 0.419 157 A N 3.782 126.636 122.820 0.057 0.000 1.940 157 A HA -0.260 4.097 4.320 0.062 0.000 0.219 157 A C 1.730 179.375 177.584 0.102 0.000 1.176 157 A CA 1.311 53.396 52.037 0.080 0.000 0.631 157 A CB -0.244 18.790 19.000 0.056 0.000 0.814 157 A HN 0.529 nan 8.150 nan 0.000 0.446 158 Q N -0.154 119.692 119.800 0.077 0.000 2.167 158 Q HA -0.116 4.261 4.340 0.062 0.000 0.202 158 Q C 1.973 178.027 176.000 0.091 0.000 0.970 158 Q CA 1.523 57.376 55.803 0.083 0.000 0.855 158 Q CB -0.288 28.483 28.738 0.054 0.000 0.911 158 Q HN 0.745 nan 8.270 nan 0.000 0.438 159 K N 0.355 120.799 120.400 0.075 0.000 2.026 159 K HA -0.070 4.287 4.320 0.062 0.000 0.208 159 K C 2.233 178.898 176.600 0.110 0.000 1.048 159 K CA 1.023 57.352 56.287 0.071 0.000 0.929 159 K CB -0.196 32.334 32.500 0.050 0.000 0.713 159 K HN 0.137 nan 8.250 nan 0.000 0.439 160 I N 1.335 121.981 120.570 0.128 0.000 2.208 160 I HA -0.306 3.901 4.170 0.062 0.000 0.245 160 I C 2.136 178.365 176.117 0.186 0.000 1.097 160 I CA 1.367 62.759 61.300 0.154 0.000 1.363 160 I CB -0.320 37.771 38.000 0.153 0.000 1.051 160 I HN 0.196 nan 8.210 nan 0.000 0.413 161 D N 0.774 121.317 120.400 0.238 0.000 2.117 161 D HA -0.170 4.507 4.640 0.062 0.000 0.197 161 D C 2.369 178.827 176.300 0.264 0.000 0.987 161 D CA 1.361 55.555 54.000 0.324 0.000 0.829 161 D CB 0.050 41.042 40.800 0.320 0.000 0.961 161 D HN 0.130 nan 8.370 nan 0.000 0.460 162 R N -0.646 119.963 120.500 0.181 0.000 2.096 162 R HA -0.082 4.295 4.340 0.062 0.000 0.235 162 R C 2.451 178.848 176.300 0.162 0.000 1.127 162 R CA 1.166 57.350 56.100 0.140 0.000 0.968 162 R CB -0.240 30.115 30.300 0.092 0.000 0.861 162 R HN 0.343 nan 8.270 nan 0.000 0.440 163 M N -0.435 119.281 119.600 0.194 0.000 2.132 163 M HA -0.115 4.402 4.480 0.062 0.000 0.263 163 M C 2.168 178.655 176.300 0.311 0.000 1.065 163 M CA 1.352 56.831 55.300 0.298 0.000 1.122 163 M CB -0.060 32.749 32.600 0.348 0.000 1.365 163 M HN 0.063 nan 8.290 nan 0.000 0.411 164 M N -0.361 119.358 119.600 0.199 0.000 2.156 164 M HA -0.133 4.384 4.480 0.062 0.000 0.264 164 M C 2.002 178.438 176.300 0.225 0.000 1.067 164 M CA 1.590 56.941 55.300 0.084 0.000 1.131 164 M CB -1.222 31.163 32.600 -0.357 0.000 1.368 164 M HN 0.158 nan 8.290 nan 0.000 0.416 165 E N 0.723 121.109 120.200 0.310 0.000 2.038 165 E HA -0.135 4.252 4.350 0.062 0.000 0.195 165 E C 1.976 178.640 176.600 0.105 0.000 1.000 165 E CA 2.089 58.635 56.400 0.242 0.000 0.803 165 E CB -0.236 29.540 29.700 0.126 0.000 0.750 165 E HN 0.395 nan 8.360 nan 0.000 0.448 166 A N 0.010 122.884 122.820 0.089 0.000 1.883 166 A HA -0.177 4.180 4.320 0.062 0.000 0.217 166 A C 2.240 179.816 177.584 -0.014 0.000 1.186 166 A CA 1.645 53.692 52.037 0.018 0.000 0.624 166 A CB -1.117 17.920 19.000 0.062 0.000 0.822 166 A HN 0.487 nan 8.150 nan 0.000 0.444 167 F N 1.181 121.031 119.950 -0.167 0.000 2.065 167 F HA -0.172 4.403 4.527 0.079 0.000 0.298 167 F C 2.509 178.236 175.800 -0.122 0.000 1.112 167 F CA 1.669 59.457 58.000 -0.353 0.000 1.212 167 F CB -0.674 37.950 39.000 -0.628 0.000 0.975 167 F HN 0.246 nan 8.300 nan 0.000 0.476 168 A N 0.139 122.849 122.820 -0.184 0.000 1.902 168 A HA -0.208 4.149 4.320 0.062 0.000 0.217 168 A C 2.161 179.674 177.584 -0.118 0.000 1.181 168 A CA 1.737 53.666 52.037 -0.181 0.000 0.623 168 A CB -0.787 18.254 19.000 0.069 0.000 0.818 168 A HN 0.612 nan 8.150 nan 0.000 0.443 169 Q N -0.973 118.782 119.800 -0.075 0.000 2.079 169 Q HA -0.174 4.202 4.340 0.062 0.000 0.200 169 Q C 2.296 178.270 176.000 -0.044 0.000 0.974 169 Q CA 1.674 57.448 55.803 -0.048 0.000 0.840 169 Q CB -0.309 28.390 28.738 -0.065 0.000 0.898 169 Q HN 0.627 nan 8.270 nan 0.000 0.430 170 R N 0.393 120.855 120.500 -0.062 0.000 2.075 170 R HA -0.171 4.206 4.340 0.062 0.000 0.232 170 R C 2.079 178.398 176.300 0.031 0.000 1.126 170 R CA 1.336 57.441 56.100 0.007 0.000 0.963 170 R CB -0.920 29.424 30.300 0.075 0.000 0.858 170 R HN 0.277 nan 8.270 nan 0.000 0.435 171 Y N -0.228 119.938 120.300 -0.224 0.000 2.114 171 Y HA -0.321 4.267 4.550 0.064 0.000 0.282 171 Y C 2.173 178.053 175.900 -0.033 0.000 1.165 171 Y CA 2.088 60.054 58.100 -0.223 0.000 1.148 171 Y CB -0.507 37.557 38.460 -0.661 0.000 0.972 171 Y HN 0.162 nan 8.280 nan 0.000 0.504 172 C N -0.276 119.073 119.300 0.081 0.000 2.440 172 C HA -0.018 4.479 4.460 0.062 0.000 0.278 172 C C 1.647 176.634 174.990 -0.006 0.000 1.295 172 C CA -0.236 58.843 59.018 0.102 0.000 1.738 172 C CB -1.638 26.196 27.740 0.155 0.000 1.987 172 C HN 0.486 nan 8.230 nan 0.000 0.492 176 P HA 0.103 nan 4.420 nan 0.000 0.265 176 P C 1.106 178.396 177.300 -0.017 0.000 1.193 176 P CA 1.108 64.197 63.100 -0.019 0.000 0.765 176 P CB 0.615 32.305 31.700 -0.017 0.000 0.823 177 G N 1.518 110.322 108.800 0.007 0.000 2.205 177 G HA2 -0.311 3.686 3.960 0.062 0.000 0.261 177 G HA3 -0.311 3.686 3.960 0.062 0.000 0.261 177 G C 0.854 175.728 174.900 -0.044 0.000 0.980 177 G CA 0.246 45.344 45.100 -0.005 0.000 0.632 177 G HN 0.389 nan 8.290 nan 0.000 0.533 178 V N -0.510 119.349 119.914 -0.092 0.000 2.307 178 V HA 0.214 4.371 4.120 0.062 0.000 0.245 178 V C 1.240 177.077 176.094 -0.428 0.000 1.045 178 V CA 1.911 64.036 62.300 -0.291 0.000 1.024 178 V CB -0.410 31.211 31.823 -0.337 0.000 0.651 178 V HN 0.288 nan 8.190 nan 0.000 0.449 179 F N -0.529 119.483 119.950 0.104 0.000 2.508 179 F HA 0.505 5.068 4.527 0.061 0.000 0.325 179 F C 1.000 176.834 175.800 0.056 0.000 1.090 179 F CA -1.068 56.980 58.000 0.080 0.000 0.945 179 F CB 1.466 40.524 39.000 0.096 0.000 1.156 179 F HN -0.190 nan 8.300 nan 0.000 0.463 180 Q N 0.595 120.534 119.800 0.231 0.000 2.378 180 Q HA 0.034 4.411 4.340 0.062 0.000 0.205 180 Q C 0.369 176.438 176.000 0.115 0.000 0.954 180 Q CA 0.553 56.435 55.803 0.132 0.000 0.901 180 Q CB 0.098 28.893 28.738 0.095 0.000 0.981 180 Q HN 0.682 nan 8.270 nan 0.000 0.483 181 S N -1.815 113.966 115.700 0.135 0.000 2.638 181 S HA 0.313 4.820 4.470 0.062 0.000 0.274 181 S C 0.777 175.426 174.600 0.082 0.000 1.157 181 S CA -0.077 58.177 58.200 0.089 0.000 0.826 181 S CB 1.361 64.591 63.200 0.050 0.000 1.139 181 S HN 0.094 nan 8.310 nan 0.000 0.474 182 T N -1.701 112.881 114.554 0.048 0.000 2.951 182 T HA -0.000 4.387 4.350 0.062 0.000 0.268 182 T C 0.857 175.563 174.700 0.010 0.000 1.073 182 T CA 1.407 63.522 62.100 0.026 0.000 1.134 182 T CB -0.725 68.148 68.868 0.009 0.000 0.884 182 T HN 0.542 nan 8.240 nan 0.000 0.479 183 D N 1.379 121.779 120.400 0.001 0.000 2.178 183 D HA -0.029 4.648 4.640 0.062 0.000 0.202 183 D C 2.259 178.591 176.300 0.054 0.000 0.974 183 D CA 1.194 55.202 54.000 0.014 0.000 0.841 183 D CB -0.583 40.212 40.800 -0.008 0.000 0.953 183 D HN 0.392 nan 8.370 nan 0.000 0.478 184 T N -0.308 114.241 114.554 -0.008 0.000 2.746 184 T HA -0.166 4.221 4.350 0.062 0.000 0.267 184 T C 2.136 176.661 174.700 -0.293 0.000 1.039 184 T CA 1.139 63.189 62.100 -0.083 0.000 1.142 184 T CB -0.492 68.358 68.868 -0.030 0.000 0.866 184 T HN 0.289 nan 8.240 nan 0.000 0.444 185 C N 0.559 119.610 119.300 -0.415 0.000 2.457 185 C HA -0.006 4.491 4.460 0.062 0.000 0.278 185 C C 2.380 177.232 174.990 -0.230 0.000 1.309 185 C CA 0.251 58.854 59.018 -0.693 0.000 1.735 185 C CB -1.445 26.026 27.740 -0.449 0.000 1.992 185 C HN 0.652 nan 8.230 nan 0.000 0.493 186 Y N 1.420 121.625 120.300 -0.159 0.000 2.114 186 Y HA -0.122 4.469 4.550 0.069 0.000 0.284 186 Y C 2.281 178.211 175.900 0.050 0.000 1.143 186 Y CA 2.428 60.511 58.100 -0.029 0.000 1.135 186 Y CB -0.635 37.841 38.460 0.028 0.000 0.980 186 Y HN 0.158 nan 8.280 nan 0.000 0.499 187 V N 0.440 120.473 119.914 0.199 0.000 2.324 187 V HA -0.323 3.834 4.120 0.062 0.000 0.250 187 V C 2.375 178.464 176.094 -0.007 0.000 1.060 187 V CA 2.020 64.368 62.300 0.080 0.000 1.042 187 V CB -0.965 30.921 31.823 0.105 0.000 0.650 187 V HN 0.503 nan 8.190 nan 0.000 0.450 188 L N -0.214 120.958 121.223 -0.085 0.000 2.156 188 L HA -0.054 4.323 4.340 0.062 0.000 0.208 188 L C 2.478 179.339 176.870 -0.016 0.000 1.095 188 L CA 1.830 56.626 54.840 -0.073 0.000 0.770 188 L CB -0.593 41.362 42.059 -0.173 0.000 0.914 188 L HN 0.269 nan 8.230 nan 0.000 0.439 189 S N -1.451 114.198 115.700 -0.085 0.000 2.368 189 S HA -0.191 4.316 4.470 0.062 0.000 0.225 189 S C 1.877 176.412 174.600 -0.108 0.000 1.030 189 S CA 1.415 59.560 58.200 -0.092 0.000 0.999 189 S CB -0.529 62.599 63.200 -0.120 0.000 0.844 189 S HN 0.516 nan 8.310 nan 0.000 0.459 190 Y N 2.001 122.209 120.300 -0.153 0.000 2.181 190 Y HA -0.165 4.419 4.550 0.056 0.000 0.288 190 Y C 2.940 178.832 175.900 -0.013 0.000 1.146 190 Y CA 1.147 59.172 58.100 -0.126 0.000 1.164 190 Y CB -0.334 37.984 38.460 -0.236 0.000 0.982 190 Y HN 0.193 nan 8.280 nan 0.000 0.515 191 S N -0.456 115.357 115.700 0.189 0.000 2.374 191 S HA -0.218 4.289 4.470 0.062 0.000 0.227 191 S C 2.096 176.892 174.600 0.326 0.000 1.037 191 S CA 1.536 59.880 58.200 0.240 0.000 1.024 191 S CB -0.710 62.596 63.200 0.178 0.000 0.861 191 S HN 0.215 nan 8.310 nan 0.000 0.456 192 V N 1.635 121.707 119.914 0.264 0.000 2.358 192 V HA -0.116 4.041 4.120 0.062 0.000 0.246 192 V C 2.043 178.265 176.094 0.214 0.000 1.047 192 V CA 1.432 63.853 62.300 0.202 0.000 1.035 192 V CB -0.584 31.358 31.823 0.199 0.000 0.658 192 V HN 0.430 nan 8.190 nan 0.000 0.452 193 I N -0.763 119.943 120.570 0.226 0.000 2.286 193 I HA -0.296 3.911 4.170 0.062 0.000 0.248 193 I C 2.435 178.659 176.117 0.179 0.000 1.115 193 I CA 1.785 63.227 61.300 0.236 0.000 1.392 193 I CB -0.217 37.836 38.000 0.089 0.000 1.065 193 I HN 0.271 nan 8.210 nan 0.000 0.418 194 M N -0.564 119.133 119.600 0.162 0.000 2.200 194 M HA -0.176 4.341 4.480 0.062 0.000 0.265 194 M C 2.268 178.610 176.300 0.071 0.000 1.066 194 M CA 1.444 56.815 55.300 0.118 0.000 1.127 194 M CB -0.232 32.441 32.600 0.122 0.000 1.379 194 M HN 0.215 nan 8.290 nan 0.000 0.420 195 L N 0.823 122.083 121.223 0.062 0.000 2.046 195 L HA -0.209 4.168 4.340 0.062 0.000 0.208 195 L C 1.967 178.740 176.870 -0.161 0.000 1.077 195 L CA 1.948 56.745 54.840 -0.073 0.000 0.747 195 L CB -0.745 41.192 42.059 -0.203 0.000 0.896 195 L HN 0.304 nan 8.230 nan 0.000 0.432 196 N N -1.593 117.059 118.700 -0.081 0.000 2.069 196 N HA -0.199 4.578 4.740 0.062 0.000 0.191 196 N C 1.681 177.205 175.510 0.023 0.000 1.031 196 N CA 2.106 55.141 53.050 -0.025 0.000 0.852 196 N CB -0.227 38.340 38.487 0.133 0.000 1.018 196 N HN 0.380 nan 8.380 nan 0.000 0.423 197 T N 0.073 114.658 114.554 0.052 0.000 2.708 197 T HA -0.168 4.219 4.350 0.062 0.000 0.266 197 T C 1.403 176.093 174.700 -0.017 0.000 1.037 197 T CA 1.450 63.574 62.100 0.041 0.000 1.146 197 T CB -0.576 68.324 68.868 0.053 0.000 0.865 197 T HN 0.396 nan 8.240 nan 0.000 0.435 198 D N 1.017 121.389 120.400 -0.047 0.000 2.097 198 D HA -0.077 4.600 4.640 0.062 0.000 0.195 198 D C 2.142 178.360 176.300 -0.136 0.000 0.989 198 D CA 0.995 54.957 54.000 -0.062 0.000 0.827 198 D CB -0.171 40.609 40.800 -0.033 0.000 0.966 198 D HN 0.336 nan 8.370 nan 0.000 0.456 199 L N -0.495 120.556 121.223 -0.286 0.000 2.072 199 L HA -0.101 4.276 4.340 0.062 0.000 0.205 199 L C 2.252 178.845 176.870 -0.461 0.000 1.079 199 L CA 0.915 55.468 54.840 -0.479 0.000 0.752 199 L CB -0.364 41.199 42.059 -0.828 0.000 0.906 199 L HN 0.161 nan 8.230 nan 0.000 0.436 200 H N -2.172 116.857 119.070 -0.068 0.000 2.740 200 H HA 0.183 4.766 4.556 0.044 0.000 0.265 200 H C 0.345 175.657 175.328 -0.027 0.000 0.978 200 H CA -0.155 55.861 56.048 -0.053 0.000 1.198 200 H CB 0.278 30.002 29.762 -0.062 0.000 1.467 200 H HN 0.124 nan 8.280 nan 0.000 0.511 201 N N 2.677 121.413 118.700 0.060 0.000 2.420 201 N HA 0.056 4.833 4.740 0.062 0.000 0.249 201 N C -1.989 173.531 175.510 0.018 0.000 1.033 201 N CA -1.781 51.292 53.050 0.040 0.000 0.944 201 N CB 1.872 40.379 38.487 0.032 0.000 1.113 201 N HN -0.037 nan 8.380 nan 0.000 0.502 202 P HA 0.015 nan 4.420 nan 0.000 0.226 202 P C 0.600 177.904 177.300 0.007 0.000 1.153 202 P CA 0.644 63.751 63.100 0.011 0.000 0.777 202 P CB 0.393 32.100 31.700 0.013 0.000 0.794 203 N N -0.498 118.208 118.700 0.009 0.000 2.443 203 N HA -0.048 4.729 4.740 0.062 0.000 0.184 203 N C 0.206 175.719 175.510 0.005 0.000 1.037 203 N CA 0.652 53.706 53.050 0.007 0.000 0.896 203 N CB -0.415 38.077 38.487 0.009 0.000 0.959 203 N HN 0.080 nan 8.380 nan 0.000 0.442 204 V N 5.167 125.083 119.914 0.003 0.000 2.313 204 V HA 0.054 4.211 4.120 0.062 0.000 0.252 204 V C 1.533 177.625 176.094 -0.003 0.000 1.112 204 V CA -0.607 61.693 62.300 0.000 0.000 0.984 204 V CB 0.247 32.068 31.823 -0.003 0.000 1.157 204 V HN 0.246 nan 8.190 nan 0.000 0.493 205 R N 3.776 124.276 120.500 0.000 0.000 2.383 205 R HA -0.226 4.151 4.340 0.062 0.000 0.213 205 R C -0.110 176.189 176.300 -0.001 0.000 1.056 205 R CA 1.770 57.871 56.100 0.001 0.000 0.805 205 R CB -0.636 29.666 30.300 0.002 0.000 0.844 205 R HN 0.550 nan 8.270 nan 0.000 0.417 206 D N 1.601 122.002 120.400 0.002 0.000 2.177 206 D HA 0.286 4.963 4.640 0.062 0.000 0.247 206 D C -0.464 175.839 176.300 0.005 0.000 1.063 206 D CA -0.298 53.704 54.000 0.004 0.000 0.867 206 D CB 1.141 41.945 40.800 0.007 0.000 1.168 206 D HN 0.056 nan 8.370 nan 0.000 0.445 207 K N 1.860 122.263 120.400 0.005 0.000 2.164 207 K HA 0.366 4.723 4.320 0.062 0.000 0.258 207 K C -0.385 176.235 176.600 0.032 0.000 0.951 207 K CA -0.668 55.620 56.287 0.002 0.000 0.844 207 K CB 1.856 34.346 32.500 -0.018 0.000 1.099 207 K HN 0.506 nan 8.250 nan 0.000 0.435 208 M N 1.931 121.564 119.600 0.054 0.000 2.162 208 M HA 0.227 4.744 4.480 0.062 0.000 0.356 208 M C 0.239 176.641 176.300 0.171 0.000 1.303 208 M CA 0.033 55.397 55.300 0.107 0.000 1.116 208 M CB 0.688 33.378 32.600 0.150 0.000 1.632 208 M HN 0.731 nan 8.290 nan 0.000 0.469 209 G N 3.026 111.889 108.800 0.105 0.000 2.528 209 G HA2 0.309 4.306 3.960 0.062 0.000 0.289 209 G HA3 0.309 4.306 3.960 0.062 0.000 0.289 209 G C 0.315 175.103 174.900 -0.185 0.000 1.192 209 G CA -0.823 44.298 45.100 0.035 0.000 0.921 209 G HN 0.869 nan 8.290 nan 0.000 0.512 210 L N 0.106 120.952 121.223 -0.628 0.000 1.971 210 L HA -0.096 4.281 4.340 0.062 0.000 0.215 210 L C 2.639 179.328 176.870 -0.302 0.000 1.072 210 L CA 2.445 56.715 54.840 -0.950 0.000 0.758 210 L CB -0.767 40.844 42.059 -0.747 0.000 0.889 210 L HN 0.639 nan 8.230 nan 0.000 0.433 211 E N -0.384 119.712 120.200 -0.174 0.000 2.097 211 E HA -0.270 4.117 4.350 0.062 0.000 0.196 211 E C 2.362 178.943 176.600 -0.030 0.000 1.000 211 E CA 1.777 58.131 56.400 -0.076 0.000 0.804 211 E CB -0.362 29.305 29.700 -0.055 0.000 0.740 211 E HN 0.491 nan 8.360 nan 0.000 0.454 212 R N -0.497 119.998 120.500 -0.009 0.000 2.092 212 R HA -0.115 4.262 4.340 0.062 0.000 0.231 212 R C 2.118 178.462 176.300 0.074 0.000 1.119 212 R CA 1.089 57.207 56.100 0.030 0.000 0.970 212 R CB -0.371 29.957 30.300 0.048 0.000 0.864 212 R HN 0.238 nan 8.270 nan 0.000 0.440 213 F N 0.521 120.443 119.950 -0.047 0.000 2.171 213 F HA -0.166 4.400 4.527 0.065 0.000 0.300 213 F C 1.745 177.544 175.800 -0.002 0.000 1.090 213 F CA 1.390 59.397 58.000 0.011 0.000 1.293 213 F CB -0.147 38.906 39.000 0.088 0.000 1.013 213 F HN -0.171 nan 8.300 nan 0.000 0.486 214 V N 0.252 120.186 119.914 0.033 0.000 2.453 214 V HA -0.228 3.929 4.120 0.062 0.000 0.247 214 V C 2.693 178.732 176.094 -0.093 0.000 1.048 214 V CA 1.523 63.792 62.300 -0.052 0.000 1.049 214 V CB -1.427 30.401 31.823 0.008 0.000 0.672 214 V HN 0.463 nan 8.190 nan 0.000 0.457 215 A N -0.176 122.608 122.820 -0.060 0.000 1.877 215 A HA -0.204 4.153 4.320 0.062 0.000 0.216 215 A C 2.255 179.795 177.584 -0.074 0.000 1.186 215 A CA 2.006 54.011 52.037 -0.052 0.000 0.620 215 A CB -0.456 18.527 19.000 -0.028 0.000 0.822 215 A HN 0.454 nan 8.150 nan 0.000 0.443 216 M N -0.355 119.186 119.600 -0.098 0.000 2.149 216 M HA -0.135 4.382 4.480 0.062 0.000 0.261 216 M C 0.985 177.193 176.300 -0.154 0.000 1.064 216 M CA 1.325 56.557 55.300 -0.113 0.000 1.102 216 M CB -0.559 31.967 32.600 -0.123 0.000 1.369 216 M HN 0.426 nan 8.290 nan 0.000 0.408 217 N N -0.055 118.500 118.700 -0.242 0.000 2.205 217 N HA 0.045 4.822 4.740 0.062 0.000 0.201 217 N C 1.495 176.926 175.510 -0.133 0.000 1.128 217 N CA 0.157 53.059 53.050 -0.246 0.000 0.867 217 N CB 0.274 38.471 38.487 -0.483 0.000 0.996 217 N HN 0.511 nan 8.380 nan 0.000 0.503 218 R N 0.381 120.823 120.500 -0.095 0.000 2.119 218 R HA 0.084 4.461 4.340 0.062 0.000 0.222 218 R C 1.912 178.202 176.300 -0.017 0.000 1.088 218 R CA 1.315 57.390 56.100 -0.042 0.000 0.984 218 R CB -0.690 29.591 30.300 -0.031 0.000 0.884 218 R HN -0.112 nan 8.270 nan 0.000 0.447 219 G N 2.491 111.276 108.800 -0.025 0.000 2.509 219 G HA2 -0.140 3.857 3.960 0.062 0.000 0.218 219 G HA3 -0.140 3.857 3.960 0.062 0.000 0.218 219 G C 1.479 176.380 174.900 0.000 0.000 1.124 219 G CA 0.616 45.710 45.100 -0.010 0.000 0.776 219 G HN 0.539 nan 8.290 nan 0.000 0.547 220 I N -2.066 118.503 120.570 -0.002 0.000 3.444 220 I HA 0.213 4.420 4.170 0.062 0.000 0.287 220 I C 1.785 177.921 176.117 0.032 0.000 1.302 220 I CA 0.329 61.632 61.300 0.006 0.000 1.368 220 I CB -0.071 37.921 38.000 -0.014 0.000 1.048 220 I HN -0.091 nan 8.210 nan 0.000 0.487 221 N N 1.789 120.519 118.700 0.051 0.000 2.182 221 N HA -0.090 4.687 4.740 0.062 0.000 0.186 221 N C 1.136 176.685 175.510 0.065 0.000 1.036 221 N CA 2.157 55.258 53.050 0.084 0.000 0.850 221 N CB 0.280 38.828 38.487 0.101 0.000 1.010 221 N HN 0.799 nan 8.380 nan 0.000 0.432 222 E N -4.310 115.918 120.200 0.046 0.000 3.555 222 E HA 0.295 4.682 4.350 0.062 0.000 0.221 222 E C 0.628 177.243 176.600 0.026 0.000 1.206 222 E CA 0.046 56.468 56.400 0.038 0.000 1.290 222 E CB -0.265 29.461 29.700 0.044 0.000 2.882 222 E HN 0.025 nan 8.360 nan 0.000 0.845 223 G N 0.137 108.951 108.800 0.023 0.000 3.342 223 G HA2 0.566 4.563 3.960 0.062 0.000 0.252 223 G HA3 0.566 4.563 3.960 0.062 0.000 0.252 223 G C 0.049 174.959 174.900 0.016 0.000 1.011 223 G CA 0.244 45.354 45.100 0.017 0.000 0.869 223 G HN 0.464 nan 8.290 nan 0.000 0.514 224 G N 0.178 108.990 108.800 0.020 0.000 2.667 224 G HA2 0.504 4.501 3.960 0.062 0.000 0.298 224 G HA3 0.504 4.501 3.960 0.062 0.000 0.298 224 G C -1.337 173.578 174.900 0.025 0.000 1.377 224 G CA -0.573 44.539 45.100 0.019 0.000 0.964 224 G HN -0.060 nan 8.290 nan 0.000 0.493 225 D N 0.005 120.417 120.400 0.020 0.000 2.369 225 D HA 0.295 4.972 4.640 0.062 0.000 0.241 225 D C 1.311 177.631 176.300 0.034 0.000 1.271 225 D CA -0.155 53.859 54.000 0.024 0.000 0.942 225 D CB 0.769 41.577 40.800 0.014 0.000 1.129 225 D HN 0.230 nan 8.370 nan 0.000 0.476 226 L N -0.112 121.137 121.223 0.044 0.000 2.776 226 L HA 0.312 4.689 4.340 0.062 0.000 0.165 226 L C -1.765 175.126 176.870 0.035 0.000 1.145 226 L CA -1.111 53.761 54.840 0.054 0.000 1.230 226 L CB -1.158 40.954 42.059 0.088 0.000 2.044 226 L HN 0.263 nan 8.230 nan 0.000 0.484 227 P HA 0.208 nan 4.420 nan 0.000 0.290 227 P C -0.523 176.801 177.300 0.040 0.000 1.276 227 P CA -0.404 62.714 63.100 0.030 0.000 0.808 227 P CB 0.937 32.651 31.700 0.024 0.000 0.966 228 E N 0.800 121.020 120.200 0.033 0.000 2.347 228 E HA -0.170 4.217 4.350 0.062 0.000 0.196 228 E C 1.111 177.743 176.600 0.053 0.000 1.008 228 E CA 0.817 57.240 56.400 0.039 0.000 0.852 228 E CB 0.042 29.756 29.700 0.023 0.000 0.783 228 E HN 0.544 nan 8.360 nan 0.000 0.505 229 E N 0.759 120.985 120.200 0.044 0.000 2.070 229 E HA -0.230 4.157 4.350 0.062 0.000 0.197 229 E C 1.896 178.537 176.600 0.068 0.000 1.004 229 E CA 0.992 57.421 56.400 0.047 0.000 0.805 229 E CB -0.131 29.589 29.700 0.034 0.000 0.744 229 E HN 0.126 nan 8.360 nan 0.000 0.451 230 L N 0.289 121.555 121.223 0.072 0.000 2.056 230 L HA -0.088 4.288 4.340 0.062 0.000 0.207 230 L C 1.875 178.835 176.870 0.150 0.000 1.078 230 L CA 1.574 56.470 54.840 0.092 0.000 0.749 230 L CB -0.427 41.675 42.059 0.072 0.000 0.901 230 L HN 0.155 nan 8.230 nan 0.000 0.433 231 L N -0.490 120.833 121.223 0.166 0.000 2.046 231 L HA -0.190 4.186 4.340 0.062 0.000 0.208 231 L C 2.832 179.895 176.870 0.322 0.000 1.077 231 L CA 1.634 56.637 54.840 0.272 0.000 0.747 231 L CB -0.603 41.563 42.059 0.178 0.000 0.896 231 L HN 0.334 nan 8.230 nan 0.000 0.432 232 R N 0.482 121.098 120.500 0.192 0.000 2.096 232 R HA -0.208 4.169 4.340 0.062 0.000 0.235 232 R C 2.120 178.508 176.300 0.148 0.000 1.127 232 R CA 1.780 57.969 56.100 0.149 0.000 0.968 232 R CB -0.354 29.991 30.300 0.076 0.000 0.861 232 R HN 0.453 nan 8.270 nan 0.000 0.440 233 N N 0.391 119.166 118.700 0.124 0.000 2.120 233 N HA -0.165 4.612 4.740 0.062 0.000 0.188 233 N C 1.905 177.465 175.510 0.084 0.000 1.024 233 N CA 1.269 54.374 53.050 0.092 0.000 0.852 233 N CB 0.010 38.546 38.487 0.082 0.000 1.003 233 N HN 0.247 nan 8.380 nan 0.000 0.424 234 L N -0.226 121.073 121.223 0.127 0.000 2.017 234 L HA -0.193 4.184 4.340 0.062 0.000 0.208 234 L C 2.479 179.319 176.870 -0.048 0.000 1.073 234 L CA 1.269 56.162 54.840 0.088 0.000 0.745 234 L CB -0.938 41.255 42.059 0.224 0.000 0.894 234 L HN 0.250 nan 8.230 nan 0.000 0.432 235 Y N 1.267 121.451 120.300 -0.193 0.000 2.081 235 Y HA -0.345 4.249 4.550 0.074 0.000 0.280 235 Y C 2.435 178.192 175.900 -0.238 0.000 1.163 235 Y CA 2.054 59.908 58.100 -0.411 0.000 1.135 235 Y CB -0.145 38.080 38.460 -0.391 0.000 0.970 235 Y HN 0.206 nan 8.280 nan 0.000 0.498 236 D N -0.866 119.576 120.400 0.069 0.000 2.144 236 D HA -0.182 4.495 4.640 0.062 0.000 0.199 236 D C 2.418 178.663 176.300 -0.091 0.000 0.984 236 D CA 1.375 55.385 54.000 0.016 0.000 0.834 236 D CB -0.491 40.350 40.800 0.068 0.000 0.955 236 D HN 0.360 nan 8.370 nan 0.000 0.465 237 S N 0.034 115.679 115.700 -0.091 0.000 2.359 237 S HA -0.146 4.361 4.470 0.062 0.000 0.223 237 S C 1.984 176.467 174.600 -0.195 0.000 1.039 237 S CA 0.814 58.946 58.200 -0.113 0.000 1.042 237 S CB -0.134 63.016 63.200 -0.083 0.000 0.915 237 S HN 0.077 nan 8.310 nan 0.000 0.439 238 I N 1.760 122.157 120.570 -0.289 0.000 2.179 238 I HA -0.074 4.133 4.170 0.062 0.000 0.242 238 I C 2.677 178.681 176.117 -0.188 0.000 1.088 238 I CA 1.310 62.397 61.300 -0.355 0.000 1.357 238 I CB -1.522 36.197 38.000 -0.470 0.000 1.051 238 I HN 0.335 nan 8.210 nan 0.000 0.409 239 R N 2.195 122.501 120.500 -0.322 0.000 2.105 239 R HA -0.162 4.215 4.340 0.062 0.000 0.239 239 R C 1.580 177.853 176.300 -0.044 0.000 1.135 239 R CA 1.770 57.719 56.100 -0.251 0.000 0.967 239 R CB -0.593 29.484 30.300 -0.373 0.000 0.861 239 R HN 0.390 nan 8.270 nan 0.000 0.442 240 N N 0.082 118.732 118.700 -0.084 0.000 2.392 240 N HA -0.011 4.766 4.740 0.062 0.000 0.177 240 N C -0.545 174.905 175.510 -0.100 0.000 1.066 240 N CA 0.439 53.450 53.050 -0.066 0.000 0.895 240 N CB 0.448 38.901 38.487 -0.057 0.000 0.988 240 N HN 0.409 nan 8.380 nan 0.000 0.457 241 E N 0.732 120.847 120.200 -0.142 0.000 2.432 241 E HA 0.270 4.657 4.350 0.062 0.000 0.272 241 E C -2.865 173.574 176.600 -0.269 0.000 0.937 241 E CA -1.810 54.478 56.400 -0.188 0.000 0.812 241 E CB 1.601 31.216 29.700 -0.143 0.000 1.377 241 E HN -0.132 nan 8.360 nan 0.000 0.399 242 P HA 0.001 nan 4.420 nan 0.000 0.270 242 P C -0.544 176.633 177.300 -0.204 0.000 1.227 242 P CA -0.020 62.833 63.100 -0.412 0.000 0.788 242 P CB 0.307 31.659 31.700 -0.580 0.000 0.926 243 F N 0.557 120.467 119.950 -0.067 0.000 2.602 243 F HA 0.037 4.559 4.527 -0.007 0.000 0.385 243 F C 1.621 177.397 175.800 -0.040 0.000 1.063 243 F CA 0.472 58.444 58.000 -0.046 0.000 1.233 243 F CB -0.276 38.708 39.000 -0.027 0.000 1.067 243 F HN 0.121 nan 8.300 nan 0.000 0.564 244 K N 4.822 125.332 120.400 0.184 0.000 2.349 244 K HA 0.299 4.656 4.320 0.062 0.000 0.288 244 K C -0.897 175.878 176.600 0.292 0.000 1.058 244 K CA -0.254 56.106 56.287 0.123 0.000 0.953 244 K CB 0.209 32.648 32.500 -0.102 0.000 0.997 244 K HN 0.415 nan 8.250 nan 0.000 0.477 245 I N 5.844 126.577 120.570 0.271 0.000 2.569 245 I HA 0.332 4.538 4.170 0.062 0.000 0.296 245 I C -1.758 174.471 176.117 0.186 0.000 1.028 245 I CA -2.668 58.744 61.300 0.186 0.000 1.082 245 I CB 1.039 39.065 38.000 0.044 0.000 1.264 245 I HN 0.625 nan 8.210 nan 0.000 0.429 246 P HA 0.000 nan 4.420 nan 0.000 0.216 246 P CA 0.000 62.947 63.100 -0.255 0.000 0.800 246 P CB 0.000 31.450 31.700 -0.417 0.000 0.726