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 3kz8_1_A DATA FIRST_RESID 95 DATA SEQUENCE SSVPSQKTYQ GSYGFRLGFL HSGTAKSVTC TYSPALNKMF CQLAKTCPVQ DATA SEQUENCE LWVDSTPPPG TRVRAMAIYK QSQHMTEVVR RCPHHERCSD XXXLAPPQHL DATA SEQUENCE IRVEGNLRVE YLDDRNTFRH SVVVPYEPPE VGSDCTTIHY NYMCNSSCMG DATA SEQUENCE GMNRRPILTI ITLEDSSGNL LGRNSFEVRV CACPGRDRRT EEENLRKK 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 95 S HA 0.000 nan 4.470 nan 0.000 0.327 95 S C 0.000 174.594 174.600 -0.010 0.000 1.055 95 S CA 0.000 58.207 58.200 0.011 0.000 1.107 95 S CB 0.000 63.202 63.200 0.004 0.000 0.593 96 S N 1.165 116.841 115.700 -0.040 0.000 2.571 96 S HA 0.171 4.665 4.470 0.039 0.000 0.298 96 S C -0.016 174.566 174.600 -0.030 0.000 1.280 96 S CA -0.091 58.087 58.200 -0.037 0.000 1.052 96 S CB 0.009 63.175 63.200 -0.057 0.000 0.799 96 S HN 0.498 nan 8.310 nan 0.000 0.501 97 V N 7.889 127.791 119.914 -0.019 0.000 2.406 97 V HA 0.346 4.490 4.120 0.039 0.000 0.272 97 V C -1.805 174.276 176.094 -0.021 0.000 1.043 97 V CA -1.512 60.780 62.300 -0.013 0.000 0.915 97 V CB 0.667 32.489 31.823 -0.002 0.000 0.988 97 V HN 0.746 nan 8.190 nan 0.000 0.466 98 P HA 0.238 nan 4.420 nan 0.000 0.274 98 P C -0.079 177.211 177.300 -0.017 0.000 1.231 98 P CA -0.255 62.829 63.100 -0.026 0.000 0.790 98 P CB 0.654 32.336 31.700 -0.030 0.000 0.951 99 S N 0.572 116.263 115.700 -0.015 0.000 2.549 99 S HA 0.026 4.520 4.470 0.039 0.000 0.286 99 S C 0.918 175.522 174.600 0.008 0.000 1.314 99 S CA -0.147 58.050 58.200 -0.004 0.000 1.062 99 S CB 0.163 63.358 63.200 -0.009 0.000 0.865 99 S HN 0.492 nan 8.310 nan 0.000 0.498 100 Q N 3.151 122.960 119.800 0.016 0.000 2.246 100 Q HA 0.346 4.710 4.340 0.039 0.000 0.222 100 Q C 0.153 176.183 176.000 0.049 0.000 0.851 100 Q CA 0.025 55.842 55.803 0.023 0.000 0.945 100 Q CB -0.069 28.673 28.738 0.007 0.000 1.122 100 Q HN 0.509 nan 8.270 nan 0.000 0.508 101 K N 2.151 122.583 120.400 0.053 0.000 2.472 101 K HA 0.061 4.405 4.320 0.039 0.000 0.280 101 K C -0.622 176.049 176.600 0.118 0.000 1.028 101 K CA 0.233 56.564 56.287 0.074 0.000 1.045 101 K CB 0.360 32.898 32.500 0.063 0.000 0.902 101 K HN 0.194 nan 8.250 nan 0.000 0.478 102 T N 4.084 118.710 114.554 0.119 0.000 2.866 102 T HA -0.126 4.247 4.350 0.039 0.000 0.293 102 T C -0.546 174.283 174.700 0.215 0.000 1.005 102 T CA 0.623 62.811 62.100 0.147 0.000 1.162 102 T CB -0.118 68.812 68.868 0.103 0.000 0.968 102 T HN 0.447 nan 8.240 nan 0.000 0.530 103 Y N 2.065 122.431 120.300 0.109 0.000 2.402 103 Y HA 0.477 5.051 4.550 0.039 0.000 0.325 103 Y C 0.739 176.726 175.900 0.146 0.000 1.009 103 Y CA -0.770 57.392 58.100 0.103 0.000 1.278 103 Y CB 0.316 38.825 38.460 0.083 0.000 1.105 103 Y HN 0.652 nan 8.280 nan 0.000 0.476 104 Q N 4.305 123.963 119.800 -0.236 0.000 2.311 104 Q HA 0.392 4.756 4.340 0.039 0.000 0.203 104 Q C 1.333 177.144 176.000 -0.315 0.000 0.954 104 Q CA 1.117 56.831 55.803 -0.148 0.000 0.885 104 Q CB -0.675 28.028 28.738 -0.060 0.000 0.963 104 Q HN 1.583 nan 8.270 nan 0.000 0.471 105 G N -0.624 107.677 108.800 -0.832 0.000 2.697 105 G HA2 -0.222 3.761 3.960 0.039 0.000 0.240 105 G HA3 -0.222 3.761 3.960 0.039 0.000 0.240 105 G C 0.824 175.589 174.900 -0.226 0.000 1.346 105 G CA 0.298 44.930 45.100 -0.780 0.000 0.887 105 G HN 0.902 nan 8.290 nan 0.000 0.569 106 S N -0.413 115.248 115.700 -0.065 0.000 2.603 106 S HA 0.166 4.659 4.470 0.039 0.000 0.220 106 S C 1.160 175.621 174.600 -0.231 0.000 0.967 106 S CA 1.402 59.508 58.200 -0.157 0.000 0.920 106 S CB -0.089 62.953 63.200 -0.264 0.000 0.773 106 S HN 0.483 nan 8.310 nan 0.000 0.529 107 Y N 0.476 120.746 120.300 -0.050 0.000 2.481 107 Y HA 0.347 4.921 4.550 0.040 0.000 0.247 107 Y C 1.567 177.481 175.900 0.023 0.000 1.151 107 Y CA -0.217 57.869 58.100 -0.023 0.000 1.238 107 Y CB 0.349 38.773 38.460 -0.061 0.000 1.179 107 Y HN 0.266 nan 8.280 nan 0.000 0.524 108 G N 1.315 110.193 108.800 0.129 0.000 2.272 108 G HA2 -0.348 3.636 3.960 0.039 0.000 0.280 108 G HA3 -0.348 3.636 3.960 0.039 0.000 0.280 108 G C -0.141 174.875 174.900 0.193 0.000 1.067 108 G CA -0.200 44.964 45.100 0.107 0.000 0.902 108 G HN 0.266 nan 8.290 nan 0.000 0.500 109 F N 2.060 122.032 119.950 0.037 0.000 2.578 109 F HA 0.537 5.087 4.527 0.039 0.000 0.381 109 F C 0.725 176.562 175.800 0.061 0.000 1.069 109 F CA -0.318 57.711 58.000 0.048 0.000 1.231 109 F CB 0.522 39.531 39.000 0.016 0.000 1.086 109 F HN 0.304 nan 8.300 nan 0.000 0.564 110 R N 5.420 125.742 120.500 -0.297 0.000 2.739 110 R HA 0.661 5.025 4.340 0.039 0.000 0.271 110 R C -0.995 175.024 176.300 -0.469 0.000 1.010 110 R CA -1.193 54.668 56.100 -0.398 0.000 0.897 110 R CB 1.330 31.509 30.300 -0.202 0.000 1.236 110 R HN 0.729 nan 8.270 nan 0.000 0.466 111 L N 0.711 121.675 121.223 -0.431 0.000 2.322 111 L HA 0.858 5.221 4.340 0.039 0.000 0.279 111 L C 0.932 177.501 176.870 -0.502 0.000 1.036 111 L CA -0.721 53.877 54.840 -0.403 0.000 0.807 111 L CB 1.951 43.805 42.059 -0.342 0.000 1.226 111 L HN 0.920 nan 8.230 nan 0.000 0.433 112 G N 1.310 109.796 108.800 -0.523 0.000 2.498 112 G HA2 0.758 4.741 3.960 0.039 0.000 0.312 112 G HA3 0.758 4.741 3.960 0.039 0.000 0.312 112 G C -1.535 172.850 174.900 -0.858 0.000 1.230 112 G CA -0.312 44.458 45.100 -0.550 0.000 0.968 112 G HN 0.296 nan 8.290 nan 0.000 0.481 113 F N -0.321 119.404 119.950 -0.376 0.000 2.578 113 F HA 0.468 5.018 4.527 0.038 0.000 0.311 113 F C 0.483 176.143 175.800 -0.233 0.000 1.094 113 F CA -0.828 56.940 58.000 -0.386 0.000 0.923 113 F CB 1.911 40.427 39.000 -0.807 0.000 1.230 113 F HN 0.224 nan 8.300 nan 0.000 0.450 114 L N 1.605 122.848 121.223 0.034 0.000 2.473 114 L HA 0.132 4.496 4.340 0.039 0.000 0.265 114 L C -0.140 176.695 176.870 -0.058 0.000 1.243 114 L CA -0.131 54.727 54.840 0.029 0.000 0.822 114 L CB 0.101 42.214 42.059 0.091 0.000 1.101 114 L HN 0.583 nan 8.230 nan 0.000 0.507 115 H N -0.831 118.308 119.070 0.115 0.000 2.511 115 H HA 0.224 4.803 4.556 0.039 0.000 0.346 115 H C 0.334 175.716 175.328 0.091 0.000 1.128 115 H CA 0.354 56.464 56.048 0.103 0.000 1.342 115 H CB 1.078 30.886 29.762 0.076 0.000 1.470 115 H HN 0.599 nan 8.280 nan 0.000 0.546 116 S N 0.575 116.386 115.700 0.184 0.000 2.760 116 S HA 0.330 4.823 4.470 0.039 0.000 0.263 116 S C 1.030 175.690 174.600 0.100 0.000 1.007 116 S CA -0.019 58.258 58.200 0.129 0.000 1.358 116 S CB -0.002 63.263 63.200 0.109 0.000 1.228 116 S HN 1.140 nan 8.310 nan 0.000 0.684 117 G N 2.181 111.049 108.800 0.113 0.000 2.569 117 G HA2 -0.227 3.757 3.960 0.039 0.000 0.259 117 G HA3 -0.227 3.757 3.960 0.039 0.000 0.259 117 G C 0.306 175.220 174.900 0.023 0.000 1.263 117 G CA 0.827 45.967 45.100 0.068 0.000 0.928 117 G HN 1.579 nan 8.290 nan 0.000 0.572 118 T N -2.399 112.153 114.554 -0.004 0.000 3.380 118 T HA 0.751 5.124 4.350 0.039 0.000 0.289 118 T C 0.651 175.329 174.700 -0.037 0.000 1.012 118 T CA 1.196 63.271 62.100 -0.043 0.000 0.944 118 T CB 0.233 69.057 68.868 -0.074 0.000 1.172 118 T HN 2.152 nan 8.240 nan 0.000 0.502 119 A N 1.566 124.378 122.820 -0.013 0.000 2.386 119 A HA 0.470 4.814 4.320 0.039 0.000 0.248 119 A C 1.579 179.157 177.584 -0.010 0.000 1.082 119 A CA -0.358 51.675 52.037 -0.007 0.000 0.789 119 A CB 0.485 19.489 19.000 0.006 0.000 1.025 119 A HN 0.518 nan 8.150 nan 0.000 0.490 120 K N 0.403 120.798 120.400 -0.008 0.000 2.057 120 K HA -0.081 4.263 4.320 0.039 0.000 0.207 120 K C 0.410 177.008 176.600 -0.002 0.000 1.049 120 K CA 1.878 58.158 56.287 -0.012 0.000 0.931 120 K CB -0.044 32.453 32.500 -0.006 0.000 0.714 120 K HN 0.572 nan 8.250 nan 0.000 0.440 121 S N 0.955 116.662 115.700 0.011 0.000 2.592 121 S HA 0.135 4.629 4.470 0.039 0.000 0.243 121 S C -0.481 174.137 174.600 0.031 0.000 1.160 121 S CA -0.599 57.615 58.200 0.023 0.000 1.145 121 S CB 0.953 64.169 63.200 0.026 0.000 0.909 121 S HN 0.195 nan 8.310 nan 0.000 0.487 122 V N 3.358 123.289 119.914 0.029 0.000 2.928 122 V HA -0.051 4.092 4.120 0.039 0.000 0.307 122 V C 1.828 177.956 176.094 0.058 0.000 1.105 122 V CA 1.524 63.848 62.300 0.041 0.000 1.223 122 V CB 0.915 32.761 31.823 0.040 0.000 0.930 122 V HN 0.780 nan 8.190 nan 0.000 0.499 123 T N 2.184 116.777 114.554 0.065 0.000 2.867 123 T HA -0.032 4.341 4.350 0.039 0.000 0.268 123 T C 0.565 175.327 174.700 0.104 0.000 1.057 123 T CA 0.707 62.854 62.100 0.078 0.000 1.136 123 T CB -0.553 68.360 68.868 0.074 0.000 0.874 123 T HN 1.479 nan 8.240 nan 0.000 0.466 124 C N -0.181 119.187 119.300 0.114 0.000 3.113 124 C HA 0.784 5.267 4.460 0.039 0.000 0.376 124 C C -0.808 174.271 174.990 0.148 0.000 1.077 124 C CA -0.580 58.526 59.018 0.146 0.000 1.253 124 C CB 1.103 28.945 27.740 0.170 0.000 1.637 124 C HN 0.415 nan 8.230 nan 0.000 0.535 125 T N 1.803 116.459 114.554 0.171 0.000 2.933 125 T HA 0.663 5.036 4.350 0.039 0.000 0.305 125 T C -1.828 172.999 174.700 0.212 0.000 1.092 125 T CA -0.136 62.056 62.100 0.153 0.000 1.008 125 T CB 1.622 70.533 68.868 0.071 0.000 1.102 125 T HN 1.259 nan 8.240 nan 0.000 0.469 126 Y N 3.024 123.327 120.300 0.006 0.000 2.352 126 Y HA 0.668 5.240 4.550 0.038 0.000 0.339 126 Y C -0.203 175.666 175.900 -0.053 0.000 0.992 126 Y CA -0.686 57.354 58.100 -0.100 0.000 1.100 126 Y CB 1.915 40.190 38.460 -0.308 0.000 1.192 126 Y HN 0.568 nan 8.280 nan 0.000 0.458 127 S N 7.954 123.246 115.700 -0.680 0.000 2.420 127 S HA 0.357 4.851 4.470 0.039 0.000 0.313 127 S C -2.068 172.046 174.600 -0.811 0.000 1.079 127 S CA -1.703 56.202 58.200 -0.492 0.000 1.104 127 S CB 0.928 64.024 63.200 -0.173 0.000 0.969 127 S HN 0.673 nan 8.310 nan 0.000 0.471 128 P HA 0.016 nan 4.420 nan 0.000 0.219 128 P C 1.353 178.563 177.300 -0.150 0.000 1.150 128 P CA 0.905 63.873 63.100 -0.220 0.000 0.814 128 P CB 0.100 31.817 31.700 0.029 0.000 0.787 129 A N -0.531 122.218 122.820 -0.119 0.000 1.940 129 A HA -0.157 4.187 4.320 0.039 0.000 0.219 129 A C 1.930 179.470 177.584 -0.073 0.000 1.176 129 A CA 1.628 53.623 52.037 -0.070 0.000 0.631 129 A CB -1.539 17.431 19.000 -0.051 0.000 0.814 129 A HN 0.185 nan 8.150 nan 0.000 0.446 130 L N -1.612 119.543 121.223 -0.113 0.000 2.640 130 L HA 0.158 4.522 4.340 0.039 0.000 0.230 130 L C 0.624 177.428 176.870 -0.110 0.000 1.123 130 L CA 0.171 54.965 54.840 -0.077 0.000 0.900 130 L CB -0.240 41.806 42.059 -0.022 0.000 1.146 130 L HN 0.466 nan 8.230 nan 0.000 0.484 131 N N 2.212 120.798 118.700 -0.190 0.000 2.667 131 N HA -0.268 4.496 4.740 0.039 0.000 0.263 131 N C -0.291 175.138 175.510 -0.135 0.000 1.038 131 N CA 0.796 53.764 53.050 -0.137 0.000 0.749 131 N CB -0.628 37.894 38.487 0.058 0.000 0.892 131 N HN 0.467 nan 8.380 nan 0.000 0.546 132 K N 1.292 121.450 120.400 -0.404 0.000 2.615 132 K HA 0.279 4.622 4.320 0.039 0.000 0.249 132 K C -0.437 175.965 176.600 -0.331 0.000 0.977 132 K CA -0.740 55.374 56.287 -0.288 0.000 0.833 132 K CB 0.720 33.029 32.500 -0.317 0.000 1.208 132 K HN 0.358 nan 8.250 nan 0.000 0.443 133 M N 4.542 124.050 119.600 -0.153 0.000 2.233 133 M HA 0.428 4.932 4.480 0.039 0.000 0.355 133 M C -1.670 174.520 176.300 -0.182 0.000 1.191 133 M CA -0.140 55.137 55.300 -0.037 0.000 1.101 133 M CB 0.522 33.144 32.600 0.036 0.000 1.592 133 M HN 0.506 nan 8.290 nan 0.000 0.461 134 F N 5.253 125.186 119.950 -0.027 0.000 2.427 134 F HA 0.590 5.139 4.527 0.037 0.000 0.348 134 F C -0.054 175.747 175.800 0.002 0.000 1.125 134 F CA -0.460 57.522 58.000 -0.030 0.000 0.989 134 F CB 1.485 40.464 39.000 -0.035 0.000 1.165 134 F HN 0.897 nan 8.300 nan 0.000 0.442 135 C N 1.190 120.566 119.300 0.126 0.000 3.241 135 C HA 0.714 5.197 4.460 0.039 0.000 0.312 135 C C -0.989 174.058 174.990 0.095 0.000 1.350 135 C CA -0.977 58.111 59.018 0.117 0.000 1.415 135 C CB 1.571 29.387 27.740 0.126 0.000 1.770 135 C HN 0.811 nan 8.230 nan 0.000 0.466 136 Q N 1.288 121.152 119.800 0.107 0.000 2.205 136 Q HA 0.572 4.936 4.340 0.039 0.000 0.249 136 Q C -0.164 175.894 176.000 0.097 0.000 0.948 136 Q CA -0.641 55.215 55.803 0.089 0.000 0.895 136 Q CB 1.766 30.552 28.738 0.080 0.000 1.249 136 Q HN 0.836 nan 8.270 nan 0.000 0.458 137 L N -0.977 120.288 121.223 0.069 0.000 2.426 137 L HA 0.440 4.803 4.340 0.039 0.000 0.271 137 L C 0.425 177.327 176.870 0.052 0.000 1.169 137 L CA 0.176 55.049 54.840 0.055 0.000 0.836 137 L CB 0.329 42.371 42.059 -0.029 0.000 1.112 137 L HN 0.917 nan 8.230 nan 0.000 0.465 138 A N 1.657 124.517 122.820 0.067 0.000 2.899 138 A HA -0.208 4.135 4.320 0.039 0.000 0.257 138 A C 0.421 178.045 177.584 0.066 0.000 1.335 138 A CA 1.550 53.618 52.037 0.052 0.000 0.924 138 A CB -2.319 16.687 19.000 0.011 0.000 1.105 138 A HN 0.865 nan 8.150 nan 0.000 0.765 139 K N 0.135 120.593 120.400 0.096 0.000 2.156 139 K HA 0.513 4.857 4.320 0.039 0.000 0.250 139 K C 0.085 176.758 176.600 0.122 0.000 0.955 139 K CA -0.374 55.967 56.287 0.089 0.000 0.855 139 K CB 1.098 33.649 32.500 0.084 0.000 1.101 139 K HN 0.248 nan 8.250 nan 0.000 0.434 140 T N 1.339 115.943 114.554 0.083 0.000 2.908 140 T HA -0.011 4.362 4.350 0.039 0.000 0.301 140 T C 0.089 174.901 174.700 0.186 0.000 1.019 140 T CA -0.004 62.158 62.100 0.103 0.000 1.152 140 T CB -0.331 68.523 68.868 -0.023 0.000 0.966 140 T HN 0.717 nan 8.240 nan 0.000 0.540 141 C N 6.718 126.188 119.300 0.283 0.000 2.534 141 C HA 0.540 5.024 4.460 0.039 0.000 0.309 141 C C -2.787 172.411 174.990 0.347 0.000 1.072 141 C CA -2.823 56.387 59.018 0.319 0.000 1.441 141 C CB 0.286 28.248 27.740 0.371 0.000 1.906 141 C HN 0.556 nan 8.230 nan 0.000 0.429 142 P HA 0.200 nan 4.420 nan 0.000 0.263 142 P C -0.363 176.980 177.300 0.072 0.000 1.195 142 P CA 0.575 63.794 63.100 0.197 0.000 0.762 142 P CB 0.846 32.665 31.700 0.198 0.000 0.799 143 V N 4.943 124.849 119.914 -0.014 0.000 2.540 143 V HA 0.281 4.425 4.120 0.039 0.000 0.302 143 V C 0.248 176.218 176.094 -0.207 0.000 1.035 143 V CA -0.550 61.634 62.300 -0.194 0.000 0.873 143 V CB 1.732 33.631 31.823 0.128 0.000 0.992 143 V HN 0.470 nan 8.190 nan 0.000 0.428 144 Q N 3.970 123.589 119.800 -0.302 0.000 2.235 144 Q HA 0.711 5.075 4.340 0.039 0.000 0.256 144 Q C -1.271 174.741 176.000 0.022 0.000 0.951 144 Q CA -0.643 55.103 55.803 -0.094 0.000 0.890 144 Q CB 2.592 31.399 28.738 0.115 0.000 1.279 144 Q HN 0.581 nan 8.270 nan 0.000 0.444 145 L N 1.845 123.097 121.223 0.048 0.000 2.305 145 L HA 0.493 4.857 4.340 0.039 0.000 0.284 145 L C -1.192 175.760 176.870 0.136 0.000 1.013 145 L CA -0.641 54.322 54.840 0.206 0.000 0.819 145 L CB 0.665 42.944 42.059 0.366 0.000 1.227 145 L HN 0.507 nan 8.230 nan 0.000 0.417 146 W N 3.554 124.850 121.300 -0.005 0.000 2.606 146 W HA 0.684 5.367 4.660 0.038 0.000 0.332 146 W C -0.448 176.141 176.519 0.117 0.000 1.052 146 W CA -0.733 56.630 57.345 0.030 0.000 1.223 146 W CB 1.939 31.369 29.460 -0.050 0.000 1.383 146 W HN 0.185 nan 8.180 nan 0.000 0.524 147 V N -1.867 118.226 119.914 0.298 0.000 2.971 147 V HA 0.727 4.871 4.120 0.039 0.000 0.309 147 V C 0.130 176.343 176.094 0.199 0.000 1.130 147 V CA -0.230 62.224 62.300 0.256 0.000 0.964 147 V CB 1.065 32.997 31.823 0.182 0.000 1.029 147 V HN 0.715 nan 8.190 nan 0.000 0.427 148 D N 1.822 122.325 120.400 0.170 0.000 2.162 148 D HA 0.182 4.846 4.640 0.039 0.000 0.203 148 D C 0.890 177.248 176.300 0.096 0.000 0.967 148 D CA 1.616 55.686 54.000 0.117 0.000 0.840 148 D CB 0.069 40.916 40.800 0.078 0.000 0.972 148 D HN 0.955 nan 8.370 nan 0.000 0.482 149 S N -0.825 114.950 115.700 0.126 0.000 2.568 149 S HA 0.542 5.036 4.470 0.039 0.000 0.293 149 S C -0.307 174.430 174.600 0.229 0.000 1.089 149 S CA -0.673 57.604 58.200 0.129 0.000 0.945 149 S CB 1.878 65.093 63.200 0.024 0.000 1.077 149 S HN 0.305 nan 8.310 nan 0.000 0.485 150 T N 4.316 118.975 114.554 0.176 0.000 2.888 150 T HA 0.305 4.678 4.350 0.039 0.000 0.301 150 T C -2.247 172.553 174.700 0.166 0.000 1.001 150 T CA -0.436 61.758 62.100 0.156 0.000 1.147 150 T CB -0.093 68.852 68.868 0.127 0.000 0.931 150 T HN 0.337 nan 8.240 nan 0.000 0.541 151 P HA 0.309 nan 4.420 nan 0.000 0.276 151 P C -2.340 174.875 177.300 -0.141 0.000 1.252 151 P CA -1.514 61.322 63.100 -0.440 0.000 0.802 151 P CB -0.267 31.011 31.700 -0.703 0.000 1.035 152 P HA 0.202 nan 4.420 nan 0.000 0.271 152 P C -2.428 174.856 177.300 -0.026 0.000 1.233 152 P CA -1.198 61.884 63.100 -0.030 0.000 0.789 152 P CB -1.265 30.425 31.700 -0.016 0.000 0.951 153 P HA 0.144 nan 4.420 nan 0.000 0.269 153 P C 0.843 178.139 177.300 -0.008 0.000 1.215 153 P CA 0.694 63.798 63.100 0.007 0.000 0.780 153 P CB 0.025 31.730 31.700 0.007 0.000 0.898 154 G N 0.186 108.984 108.800 -0.003 0.000 2.162 154 G HA2 -0.226 3.758 3.960 0.039 0.000 0.260 154 G HA3 -0.226 3.758 3.960 0.039 0.000 0.260 154 G C 0.355 175.241 174.900 -0.023 0.000 0.976 154 G CA 0.222 45.314 45.100 -0.013 0.000 0.655 154 G HN 0.657 nan 8.290 nan 0.000 0.533 155 T N 1.014 115.556 114.554 -0.021 0.000 2.918 155 T HA 0.552 4.925 4.350 0.039 0.000 0.302 155 T C 0.730 175.428 174.700 -0.003 0.000 1.045 155 T CA 0.231 62.293 62.100 -0.063 0.000 1.114 155 T CB 0.703 69.474 68.868 -0.161 0.000 0.965 155 T HN 0.503 nan 8.240 nan 0.000 0.540 156 R N 1.001 121.477 120.500 -0.039 0.000 2.807 156 R HA 0.708 5.072 4.340 0.039 0.000 0.276 156 R C -1.489 174.799 176.300 -0.021 0.000 0.979 156 R CA -0.947 55.145 56.100 -0.012 0.000 0.928 156 R CB 1.924 32.208 30.300 -0.027 0.000 1.191 156 R HN 0.321 nan 8.270 nan 0.000 0.471 157 V N 2.244 122.171 119.914 0.022 0.000 2.378 157 V HA 0.420 4.564 4.120 0.039 0.000 0.288 157 V C -0.198 175.940 176.094 0.074 0.000 1.016 157 V CA -0.708 61.624 62.300 0.053 0.000 0.840 157 V CB 1.470 33.375 31.823 0.137 0.000 0.994 157 V HN 0.594 nan 8.190 nan 0.000 0.431 158 R N 3.395 123.932 120.500 0.061 0.000 2.532 158 R HA 0.850 5.214 4.340 0.039 0.000 0.295 158 R C -0.619 175.732 176.300 0.084 0.000 0.968 158 R CA -0.315 55.822 56.100 0.061 0.000 0.916 158 R CB 1.790 32.105 30.300 0.024 0.000 1.124 158 R HN 0.792 nan 8.270 nan 0.000 0.463 159 A N 4.589 127.448 122.820 0.065 0.000 2.386 159 A HA 0.705 5.049 4.320 0.039 0.000 0.311 159 A C -1.137 176.422 177.584 -0.042 0.000 1.068 159 A CA -0.779 51.239 52.037 -0.031 0.000 0.743 159 A CB 1.822 20.699 19.000 -0.206 0.000 1.258 159 A HN 0.784 nan 8.150 nan 0.000 0.429 160 M N 1.580 121.130 119.600 -0.084 0.000 2.414 160 M HA 0.618 5.121 4.480 0.039 0.000 0.287 160 M C -1.490 174.744 176.300 -0.110 0.000 1.181 160 M CA -0.438 54.824 55.300 -0.064 0.000 0.933 160 M CB 2.016 34.590 32.600 -0.044 0.000 1.732 160 M HN 1.082 nan 8.290 nan 0.000 0.486 161 A N 4.768 127.523 122.820 -0.108 0.000 2.317 161 A HA 0.859 5.202 4.320 0.039 0.000 0.327 161 A C -0.912 176.550 177.584 -0.204 0.000 1.178 161 A CA -0.719 51.225 52.037 -0.155 0.000 0.817 161 A CB 0.502 19.428 19.000 -0.122 0.000 1.189 161 A HN 0.859 nan 8.150 nan 0.000 0.489 162 I N -1.606 118.834 120.570 -0.217 0.000 2.785 162 I HA 0.641 4.835 4.170 0.039 0.000 0.302 162 I C -1.170 174.792 176.117 -0.259 0.000 1.069 162 I CA -1.162 60.006 61.300 -0.220 0.000 1.045 162 I CB 1.456 39.395 38.000 -0.100 0.000 1.236 162 I HN 0.542 nan 8.210 nan 0.000 0.429 163 Y N 2.499 122.796 120.300 -0.006 0.000 2.497 163 Y HA 0.133 4.706 4.550 0.038 0.000 0.334 163 Y C 1.490 177.397 175.900 0.013 0.000 1.199 163 Y CA 0.055 58.161 58.100 0.009 0.000 1.425 163 Y CB 0.751 39.248 38.460 0.062 0.000 1.291 163 Y HN 0.646 nan 8.280 nan 0.000 0.562 164 K N 1.332 121.836 120.400 0.173 0.000 2.116 164 K HA -0.055 4.288 4.320 0.039 0.000 0.203 164 K C -0.094 176.565 176.600 0.099 0.000 1.052 164 K CA 0.704 57.045 56.287 0.089 0.000 0.952 164 K CB 0.169 32.698 32.500 0.048 0.000 0.729 164 K HN 0.738 nan 8.250 nan 0.000 0.446 165 Q N 0.447 120.332 119.800 0.142 0.000 2.327 165 Q HA 0.071 4.434 4.340 0.039 0.000 0.254 165 Q C 0.863 176.900 176.000 0.061 0.000 0.952 165 Q CA -0.427 55.434 55.803 0.097 0.000 0.884 165 Q CB 1.689 30.515 28.738 0.147 0.000 1.224 165 Q HN 0.103 nan 8.270 nan 0.000 0.422 166 S N 1.660 117.365 115.700 0.009 0.000 2.365 166 S HA -0.269 4.225 4.470 0.039 0.000 0.225 166 S C 1.644 176.205 174.600 -0.065 0.000 1.039 166 S CA 1.912 60.102 58.200 -0.017 0.000 1.033 166 S CB -0.172 63.012 63.200 -0.026 0.000 0.887 166 S HN 0.770 nan 8.310 nan 0.000 0.447 167 Q N 0.063 119.763 119.800 -0.166 0.000 2.488 167 Q HA -0.092 4.271 4.340 0.039 0.000 0.211 167 Q C 0.720 176.453 176.000 -0.444 0.000 0.967 167 Q CA 1.164 56.778 55.803 -0.314 0.000 0.926 167 Q CB -0.258 28.224 28.738 -0.427 0.000 0.992 167 Q HN 0.624 nan 8.270 nan 0.000 0.506 168 H N -0.544 118.510 119.070 -0.026 0.000 2.755 168 H HA 0.278 4.858 4.556 0.041 0.000 0.273 168 H C 1.448 176.836 175.328 0.100 0.000 1.055 168 H CA -0.020 55.996 56.048 -0.053 0.000 1.191 168 H CB 0.338 29.950 29.762 -0.250 0.000 1.536 168 H HN 0.283 nan 8.280 nan 0.000 0.529 169 M N 0.629 120.326 119.600 0.161 0.000 2.213 169 M HA -0.101 4.402 4.480 0.039 0.000 0.263 169 M C 1.948 178.325 176.300 0.129 0.000 1.062 169 M CA 1.870 57.263 55.300 0.155 0.000 1.105 169 M CB -0.208 32.436 32.600 0.074 0.000 1.385 169 M HN 0.158 nan 8.290 nan 0.000 0.417 170 T N -2.579 112.032 114.554 0.096 0.000 3.148 170 T HA 0.045 4.419 4.350 0.039 0.000 0.253 170 T C 0.432 175.198 174.700 0.109 0.000 1.134 170 T CA -0.038 62.107 62.100 0.075 0.000 1.051 170 T CB -0.251 68.642 68.868 0.043 0.000 0.959 170 T HN 0.376 nan 8.240 nan 0.000 0.525 171 E N 1.381 121.690 120.200 0.182 0.000 2.227 171 E HA 0.388 4.761 4.350 0.039 0.000 0.282 171 E C -0.717 176.018 176.600 0.225 0.000 1.015 171 E CA -0.712 55.809 56.400 0.202 0.000 0.823 171 E CB 1.220 31.039 29.700 0.198 0.000 1.081 171 E HN 0.049 nan 8.360 nan 0.000 0.396 172 V N 4.736 124.722 119.914 0.121 0.000 2.585 172 V HA -0.010 4.133 4.120 0.039 0.000 0.296 172 V C 0.127 176.236 176.094 0.025 0.000 1.035 172 V CA -0.256 62.052 62.300 0.014 0.000 1.084 172 V CB 1.144 32.941 31.823 -0.045 0.000 0.953 172 V HN 0.496 nan 8.190 nan 0.000 0.483 173 V N 7.780 127.614 119.914 -0.133 0.000 2.455 173 V HA 0.383 4.526 4.120 0.039 0.000 0.273 173 V C 0.471 176.525 176.094 -0.067 0.000 1.045 173 V CA -0.050 62.133 62.300 -0.195 0.000 0.976 173 V CB 0.410 31.979 31.823 -0.422 0.000 0.993 173 V HN 0.870 nan 8.190 nan 0.000 0.475 174 R N 2.946 123.475 120.500 0.048 0.000 2.836 174 R HA 0.577 4.941 4.340 0.039 0.000 0.269 174 R C -0.686 175.696 176.300 0.136 0.000 1.010 174 R CA -1.313 54.859 56.100 0.119 0.000 0.930 174 R CB 2.015 32.389 30.300 0.125 0.000 1.218 174 R HN 0.587 nan 8.270 nan 0.000 0.473 175 R N 0.974 121.564 120.500 0.151 0.000 2.570 175 R HA 0.052 4.416 4.340 0.039 0.000 0.277 175 R C 0.101 176.487 176.300 0.143 0.000 1.039 175 R CA -0.050 56.136 56.100 0.143 0.000 1.065 175 R CB 0.142 30.517 30.300 0.125 0.000 0.964 175 R HN 0.767 nan 8.270 nan 0.000 0.428 176 C N 4.427 123.828 119.300 0.168 0.000 2.705 176 C HA 0.364 4.847 4.460 0.039 0.000 0.382 176 C C -1.226 173.832 174.990 0.114 0.000 1.322 176 C CA -1.322 57.781 59.018 0.141 0.000 2.290 176 C CB 0.489 28.327 27.740 0.164 0.000 2.650 176 C HN 0.739 nan 8.230 nan 0.000 0.695 177 P HA -0.099 nan 4.420 nan 0.000 0.219 177 P C 1.411 178.744 177.300 0.055 0.000 1.150 177 P CA 1.896 65.033 63.100 0.062 0.000 0.814 177 P CB -0.313 31.418 31.700 0.052 0.000 0.787 178 H N -0.221 118.818 119.070 -0.052 0.000 2.270 178 H HA -0.144 4.429 4.556 0.027 0.000 0.299 178 H C 1.724 176.973 175.328 -0.131 0.000 1.077 178 H CA 2.008 57.977 56.048 -0.131 0.000 1.294 178 H CB -0.989 28.621 29.762 -0.254 0.000 1.371 178 H HN 0.213 nan 8.280 nan 0.000 0.491 179 H N -0.645 118.342 119.070 -0.138 0.000 2.524 179 H HA -0.001 4.570 4.556 0.025 0.000 0.282 179 H C 2.202 177.462 175.328 -0.113 0.000 1.016 179 H CA 0.868 56.799 56.048 -0.195 0.000 1.270 179 H CB 0.267 30.008 29.762 -0.035 0.000 1.394 179 H HN 0.558 nan 8.280 nan 0.000 0.568 180 E N 1.255 121.475 120.200 0.034 0.000 2.072 180 E HA -0.173 4.200 4.350 0.039 0.000 0.190 180 E C 2.290 178.876 176.600 -0.023 0.000 0.982 180 E CA 0.422 56.832 56.400 0.017 0.000 0.803 180 E CB 0.166 29.888 29.700 0.036 0.000 0.755 180 E HN 0.364 nan 8.360 nan 0.000 0.453 181 R N 0.375 120.848 120.500 -0.045 0.000 2.073 181 R HA -0.133 4.231 4.340 0.039 0.000 0.234 181 R C 2.330 178.593 176.300 -0.061 0.000 1.134 181 R CA 1.909 57.983 56.100 -0.043 0.000 0.952 181 R CB -0.417 29.866 30.300 -0.029 0.000 0.850 181 R HN 0.431 nan 8.270 nan 0.000 0.433 182 C N 0.069 119.299 119.300 -0.116 0.000 2.559 182 C HA 0.382 4.866 4.460 0.039 0.000 0.300 182 C C 1.717 176.669 174.990 -0.063 0.000 1.288 182 C CA -0.969 57.993 59.018 -0.093 0.000 1.699 182 C CB -1.021 26.638 27.740 -0.135 0.000 1.819 182 C HN 0.455 nan 8.230 nan 0.000 0.600 183 S N 1.274 116.943 115.700 -0.050 0.000 2.962 183 S HA 0.021 4.514 4.470 0.039 0.000 0.273 183 S C 0.339 174.918 174.600 -0.035 0.000 1.526 183 S CA 1.069 59.249 58.200 -0.033 0.000 1.825 183 S CB -0.031 63.147 63.200 -0.036 0.000 0.517 183 S HN 0.778 nan 8.310 nan 0.000 0.345 189 A N 2.137 124.643 122.820 -0.523 0.000 2.409 189 A HA 0.646 4.990 4.320 0.039 0.000 0.267 189 A C -2.104 175.076 177.584 -0.673 0.000 1.127 189 A CA -0.737 50.612 52.037 -1.148 0.000 0.795 189 A CB -0.734 17.699 19.000 -0.945 0.000 1.061 189 A HN 0.505 nan 8.150 nan 0.000 0.502 190 P HA 0.146 nan 4.420 nan 0.000 0.269 190 P C -1.975 175.170 177.300 -0.258 0.000 1.209 190 P CA -1.147 61.724 63.100 -0.381 0.000 0.776 190 P CB 0.215 31.712 31.700 -0.338 0.000 0.876 191 P HA -0.083 nan 4.420 nan 0.000 0.233 191 P C 0.685 177.978 177.300 -0.011 0.000 1.167 191 P CA 1.146 64.203 63.100 -0.072 0.000 0.770 191 P CB 0.241 31.912 31.700 -0.049 0.000 0.837 192 Q N -1.483 118.322 119.800 0.009 0.000 2.389 192 Q HA 0.011 4.375 4.340 0.039 0.000 0.204 192 Q C 0.842 176.881 176.000 0.065 0.000 0.944 192 Q CA 0.457 56.303 55.803 0.070 0.000 0.908 192 Q CB -0.725 28.081 28.738 0.113 0.000 1.002 192 Q HN 0.535 nan 8.270 nan 0.000 0.493 193 H N 0.419 119.355 119.070 -0.224 0.000 2.848 193 H HA -0.017 4.562 4.556 0.038 0.000 0.317 193 H C 0.830 176.166 175.328 0.014 0.000 1.046 193 H CA -0.399 55.570 56.048 -0.131 0.000 1.470 193 H CB 1.270 30.933 29.762 -0.164 0.000 1.483 193 H HN 0.103 nan 8.280 nan 0.000 0.548 194 L N 4.941 126.253 121.223 0.148 0.000 1.994 194 L HA -0.030 4.334 4.340 0.039 0.000 0.208 194 L C 0.636 177.555 176.870 0.082 0.000 1.071 194 L CA 1.705 56.617 54.840 0.121 0.000 0.745 194 L CB 0.094 42.223 42.059 0.117 0.000 0.892 194 L HN 0.496 nan 8.230 nan 0.000 0.431 195 I N 0.669 121.279 120.570 0.066 0.000 2.331 195 I HA 0.264 4.457 4.170 0.039 0.000 0.292 195 I C 0.020 176.237 176.117 0.167 0.000 0.998 195 I CA -0.388 60.880 61.300 -0.053 0.000 1.267 195 I CB 1.017 38.941 38.000 -0.127 0.000 1.386 195 I HN 0.120 nan 8.210 nan 0.000 0.476 196 R N 4.239 124.825 120.500 0.144 0.000 2.787 196 R HA 0.727 5.090 4.340 0.039 0.000 0.271 196 R C -1.154 175.290 176.300 0.240 0.000 0.993 196 R CA -0.942 55.337 56.100 0.298 0.000 0.993 196 R CB 2.640 33.051 30.300 0.185 0.000 1.155 196 R HN 0.319 nan 8.270 nan 0.000 0.486 197 V N 2.132 122.163 119.914 0.194 0.000 2.435 197 V HA 0.212 4.356 4.120 0.039 0.000 0.290 197 V C -0.192 175.929 176.094 0.045 0.000 1.030 197 V CA -0.613 61.699 62.300 0.019 0.000 0.881 197 V CB 1.558 33.304 31.823 -0.129 0.000 0.983 197 V HN 0.709 nan 8.190 nan 0.000 0.445 198 E N 2.551 122.769 120.200 0.030 0.000 2.242 198 E HA 0.587 4.961 4.350 0.039 0.000 0.275 198 E C 0.819 177.437 176.600 0.029 0.000 1.002 198 E CA 0.030 56.452 56.400 0.038 0.000 0.841 198 E CB 1.396 31.114 29.700 0.029 0.000 1.109 198 E HN 1.014 nan 8.360 nan 0.000 0.394 199 G N 2.637 111.449 108.800 0.020 0.000 2.212 199 G HA2 -0.246 3.738 3.960 0.039 0.000 0.255 199 G HA3 -0.246 3.738 3.960 0.039 0.000 0.255 199 G C -0.450 174.445 174.900 -0.008 0.000 1.062 199 G CA -0.028 45.082 45.100 0.016 0.000 0.815 199 G HN 0.439 nan 8.290 nan 0.000 0.497 200 N N -0.929 117.760 118.700 -0.020 0.000 2.571 200 N HA 0.505 5.269 4.740 0.039 0.000 0.286 200 N C 1.357 176.848 175.510 -0.032 0.000 1.138 200 N CA 0.384 53.408 53.050 -0.044 0.000 0.859 200 N CB 0.847 39.287 38.487 -0.079 0.000 1.414 200 N HN 0.782 nan 8.380 nan 0.000 0.529 201 L N 3.272 124.477 121.223 -0.030 0.000 2.362 201 L HA 0.138 4.502 4.340 0.039 0.000 0.219 201 L C 1.747 178.602 176.870 -0.026 0.000 1.134 201 L CA 1.551 56.379 54.840 -0.020 0.000 0.807 201 L CB -0.882 41.165 42.059 -0.020 0.000 0.927 201 L HN 0.542 nan 8.230 nan 0.000 0.447 202 R N -0.574 119.902 120.500 -0.041 0.000 2.609 202 R HA 0.392 4.755 4.340 0.039 0.000 0.326 202 R C 0.279 176.541 176.300 -0.063 0.000 1.090 202 R CA -0.161 55.913 56.100 -0.044 0.000 1.072 202 R CB 0.660 30.933 30.300 -0.046 0.000 1.330 202 R HN 0.407 nan 8.270 nan 0.000 0.572 203 V N 1.378 121.247 119.914 -0.075 0.000 2.740 203 V HA 0.012 4.156 4.120 0.039 0.000 0.303 203 V C -0.279 175.722 176.094 -0.156 0.000 1.054 203 V CA 0.221 62.428 62.300 -0.155 0.000 1.106 203 V CB 1.337 33.054 31.823 -0.177 0.000 0.957 203 V HN 0.159 nan 8.190 nan 0.000 0.486 204 E N 5.002 125.063 120.200 -0.231 0.000 2.210 204 E HA 0.480 4.853 4.350 0.039 0.000 0.266 204 E C -1.625 174.809 176.600 -0.277 0.000 0.883 204 E CA -0.440 55.874 56.400 -0.142 0.000 0.761 204 E CB 1.966 31.628 29.700 -0.064 0.000 1.156 204 E HN 0.680 nan 8.360 nan 0.000 0.412 205 Y N 1.193 121.472 120.300 -0.036 0.000 2.341 205 Y HA 0.564 5.138 4.550 0.040 0.000 0.337 205 Y C 0.286 176.208 175.900 0.035 0.000 1.014 205 Y CA -0.741 57.329 58.100 -0.050 0.000 1.111 205 Y CB 1.194 39.455 38.460 -0.331 0.000 1.194 205 Y HN 0.352 nan 8.280 nan 0.000 0.462 206 L N 3.473 124.886 121.223 0.317 0.000 2.354 206 L HA 0.554 4.917 4.340 0.039 0.000 0.269 206 L C -1.309 175.768 176.870 0.345 0.000 1.005 206 L CA -0.947 54.041 54.840 0.247 0.000 0.819 206 L CB 2.123 44.269 42.059 0.144 0.000 1.311 206 L HN 0.542 nan 8.230 nan 0.000 0.423 207 D N 0.660 121.227 120.400 0.279 0.000 2.549 207 D HA 0.169 4.832 4.640 0.039 0.000 0.251 207 D C -0.716 175.699 176.300 0.193 0.000 1.153 207 D CA -0.374 53.810 54.000 0.307 0.000 0.861 207 D CB 1.785 42.790 40.800 0.341 0.000 1.207 207 D HN 0.323 nan 8.370 nan 0.000 0.543 208 D N 1.460 121.936 120.400 0.127 0.000 2.458 208 D HA -0.019 4.645 4.640 0.039 0.000 0.243 208 D C 1.259 177.572 176.300 0.021 0.000 1.146 208 D CA -0.002 54.021 54.000 0.038 0.000 0.877 208 D CB 0.994 41.775 40.800 -0.033 0.000 1.176 208 D HN 0.500 nan 8.370 nan 0.000 0.461 209 R N 3.178 123.683 120.500 0.009 0.000 2.148 209 R HA -0.053 4.311 4.340 0.039 0.000 0.223 209 R C 0.989 177.214 176.300 -0.124 0.000 1.088 209 R CA 0.545 56.672 56.100 0.044 0.000 0.985 209 R CB -0.031 30.304 30.300 0.057 0.000 0.880 209 R HN 0.292 nan 8.270 nan 0.000 0.451 210 N N 0.883 119.429 118.700 -0.257 0.000 2.278 210 N HA -0.083 4.681 4.740 0.039 0.000 0.181 210 N C 1.773 176.754 175.510 -0.882 0.000 1.023 210 N CA 2.126 54.910 53.050 -0.444 0.000 0.862 210 N CB -0.191 38.155 38.487 -0.235 0.000 1.003 210 N HN 0.466 nan 8.380 nan 0.000 0.431 211 T N -2.579 111.599 114.554 -0.626 0.000 3.057 211 T HA 0.117 4.491 4.350 0.039 0.000 0.254 211 T C 0.382 174.808 174.700 -0.457 0.000 1.094 211 T CA -0.003 61.786 62.100 -0.519 0.000 1.088 211 T CB -0.164 68.573 68.868 -0.218 0.000 0.934 211 T HN 0.090 nan 8.240 nan 0.000 0.497 212 F N 0.351 120.289 119.950 -0.021 0.000 2.794 212 F HA -0.173 4.377 4.527 0.039 0.000 0.335 212 F C 0.555 176.279 175.800 -0.128 0.000 0.653 212 F CA -0.307 57.672 58.000 -0.035 0.000 1.266 212 F CB -2.414 36.562 39.000 -0.039 0.000 1.666 212 F HN 0.266 nan 8.300 nan 0.000 0.314 213 R N 0.388 120.875 120.500 -0.022 0.000 2.539 213 R HA 0.377 4.741 4.340 0.039 0.000 0.275 213 R C 0.237 176.505 176.300 -0.053 0.000 1.077 213 R CA -0.320 55.708 56.100 -0.121 0.000 1.097 213 R CB 0.443 30.692 30.300 -0.084 0.000 1.018 213 R HN 0.388 nan 8.270 nan 0.000 0.483 214 H N -0.108 118.893 119.070 -0.114 0.000 2.511 214 H HA 0.272 4.851 4.556 0.039 0.000 0.346 214 H C 0.072 175.353 175.328 -0.078 0.000 1.128 214 H CA -0.471 55.433 56.048 -0.241 0.000 1.342 214 H CB 1.440 30.780 29.762 -0.703 0.000 1.470 214 H HN 0.655 nan 8.280 nan 0.000 0.546 215 S N 1.354 117.178 115.700 0.206 0.000 2.570 215 S HA 0.481 4.975 4.470 0.039 0.000 0.270 215 S C -1.371 173.348 174.600 0.199 0.000 1.149 215 S CA -0.949 57.341 58.200 0.149 0.000 0.837 215 S CB 1.818 65.064 63.200 0.076 0.000 1.124 215 S HN 0.442 nan 8.310 nan 0.000 0.465 216 V N 1.305 121.274 119.914 0.091 0.000 2.656 216 V HA 0.866 5.009 4.120 0.039 0.000 0.307 216 V C -1.459 174.594 176.094 -0.069 0.000 1.051 216 V CA -0.477 61.766 62.300 -0.095 0.000 0.893 216 V CB 1.582 33.305 31.823 -0.166 0.000 0.999 216 V HN 1.010 nan 8.190 nan 0.000 0.426 217 V N 6.504 126.329 119.914 -0.148 0.000 2.709 217 V HA 0.750 4.893 4.120 0.039 0.000 0.308 217 V C -0.386 175.650 176.094 -0.097 0.000 1.062 217 V CA -0.336 61.924 62.300 -0.067 0.000 0.901 217 V CB 1.936 33.731 31.823 -0.047 0.000 1.003 217 V HN 1.039 nan 8.190 nan 0.000 0.425 218 V N 2.351 122.233 119.914 -0.053 0.000 3.040 218 V HA 0.799 4.942 4.120 0.039 0.000 0.312 218 V C -2.957 173.114 176.094 -0.037 0.000 1.115 218 V CA -2.894 59.365 62.300 -0.067 0.000 0.998 218 V CB 2.165 33.934 31.823 -0.091 0.000 1.042 218 V HN 0.658 nan 8.190 nan 0.000 0.433 219 P HA 0.205 nan 4.420 nan 0.000 0.271 219 P C -1.157 176.133 177.300 -0.017 0.000 1.218 219 P CA 0.050 63.134 63.100 -0.025 0.000 0.780 219 P CB 0.096 31.770 31.700 -0.044 0.000 0.901 220 Y N 1.148 121.400 120.300 -0.079 0.000 2.569 220 Y HA 0.304 4.878 4.550 0.039 0.000 0.332 220 Y C 0.543 176.398 175.900 -0.075 0.000 1.120 220 Y CA 0.321 58.373 58.100 -0.081 0.000 1.416 220 Y CB -0.482 37.915 38.460 -0.106 0.000 1.210 220 Y HN 0.431 nan 8.280 nan 0.000 0.528 221 E N 7.597 127.301 120.200 -0.827 0.000 2.158 221 E HA 0.497 4.870 4.350 0.039 0.000 0.271 221 E C -3.086 173.014 176.600 -0.834 0.000 0.911 221 E CA -2.568 53.460 56.400 -0.619 0.000 0.767 221 E CB 0.731 30.232 29.700 -0.333 0.000 1.120 221 E HN 0.506 nan 8.360 nan 0.000 0.405 222 P HA 0.293 nan 4.420 nan 0.000 0.272 222 P C -2.412 174.758 177.300 -0.216 0.000 1.223 222 P CA -1.261 61.687 63.100 -0.255 0.000 0.784 222 P CB 0.041 31.725 31.700 -0.026 0.000 0.923 223 P HA 0.083 nan 4.420 nan 0.000 0.265 223 P C 0.158 177.383 177.300 -0.126 0.000 1.187 223 P CA 0.601 63.602 63.100 -0.164 0.000 0.766 223 P CB -0.270 31.334 31.700 -0.159 0.000 0.820 224 E N 1.505 121.631 120.200 -0.123 0.000 3.048 224 E HA 0.067 4.440 4.350 0.039 0.000 0.280 224 E C 0.848 177.406 176.600 -0.071 0.000 0.905 224 E CA 0.491 56.836 56.400 -0.092 0.000 0.977 224 E CB -1.046 28.603 29.700 -0.086 0.000 0.954 224 E HN 0.654 nan 8.360 nan 0.000 0.500 225 V N 1.853 121.734 119.914 -0.055 0.000 2.596 225 V HA 0.415 4.559 4.120 0.039 0.000 0.260 225 V C 1.509 177.580 176.094 -0.038 0.000 0.968 225 V CA 1.556 63.831 62.300 -0.041 0.000 1.172 225 V CB -1.201 30.602 31.823 -0.032 0.000 1.014 225 V HN 2.291 nan 8.190 nan 0.000 0.468 226 G N 3.526 112.303 108.800 -0.039 0.000 2.689 226 G HA2 0.231 4.215 3.960 0.039 0.000 0.273 226 G HA3 0.231 4.215 3.960 0.039 0.000 0.273 226 G C -0.220 174.649 174.900 -0.052 0.000 1.062 226 G CA 0.181 45.258 45.100 -0.038 0.000 1.279 226 G HN 1.926 nan 8.290 nan 0.000 0.547 227 S N -0.893 114.763 115.700 -0.073 0.000 2.611 227 S HA 0.769 5.263 4.470 0.039 0.000 0.268 227 S C 0.563 175.070 174.600 -0.154 0.000 1.156 227 S CA 0.361 58.496 58.200 -0.109 0.000 0.817 227 S CB 1.512 64.636 63.200 -0.126 0.000 1.122 227 S HN 1.275 nan 8.310 nan 0.000 0.466 228 D N -0.941 119.313 120.400 -0.243 0.000 2.441 228 D HA 0.478 5.142 4.640 0.039 0.000 0.210 228 D C 0.523 176.415 176.300 -0.680 0.000 1.102 228 D CA 0.749 54.532 54.000 -0.362 0.000 0.840 228 D CB -0.103 40.517 40.800 -0.300 0.000 0.990 228 D HN 0.951 nan 8.370 nan 0.000 0.505 229 C N -1.635 117.275 119.300 -0.651 0.000 3.312 229 C HA 0.868 5.352 4.460 0.039 0.000 0.332 229 C C -0.224 174.521 174.990 -0.409 0.000 1.340 229 C CA 0.053 58.619 59.018 -0.753 0.000 1.265 229 C CB 1.377 28.145 27.740 -1.621 0.000 1.563 229 C HN 0.425 nan 8.230 nan 0.000 0.471 230 T N -0.018 114.361 114.554 -0.293 0.000 2.912 230 T HA 0.793 5.167 4.350 0.039 0.000 0.288 230 T C -0.505 174.070 174.700 -0.210 0.000 1.030 230 T CA -0.091 61.864 62.100 -0.241 0.000 1.020 230 T CB 1.769 70.473 68.868 -0.273 0.000 1.056 230 T HN 1.034 nan 8.240 nan 0.000 0.480 231 T N 2.837 117.247 114.554 -0.240 0.000 2.841 231 T HA 0.643 5.016 4.350 0.039 0.000 0.283 231 T C -0.542 173.935 174.700 -0.372 0.000 1.000 231 T CA -0.529 61.405 62.100 -0.277 0.000 0.977 231 T CB 0.671 69.361 68.868 -0.296 0.000 0.979 231 T HN 0.620 nan 8.240 nan 0.000 0.446 232 I N 2.561 122.916 120.570 -0.358 0.000 2.530 232 I HA 0.331 4.524 4.170 0.039 0.000 0.297 232 I C -0.321 175.491 176.117 -0.508 0.000 1.011 232 I CA -1.017 60.004 61.300 -0.465 0.000 1.107 232 I CB 1.606 39.318 38.000 -0.481 0.000 1.285 232 I HN 0.533 nan 8.210 nan 0.000 0.436 233 H N 6.005 124.891 119.070 -0.306 0.000 2.787 233 H HA 0.286 4.868 4.556 0.042 0.000 0.275 233 H C -0.956 174.251 175.328 -0.201 0.000 1.183 233 H CA -0.292 55.651 56.048 -0.176 0.000 1.290 233 H CB 0.068 29.777 29.762 -0.088 0.000 1.438 233 H HN 0.323 nan 8.280 nan 0.000 0.487 234 Y N 1.380 121.776 120.300 0.160 0.000 2.316 234 Y HA 0.184 4.756 4.550 0.037 0.000 0.324 234 Y C 1.063 176.996 175.900 0.056 0.000 1.267 234 Y CA -0.114 58.025 58.100 0.066 0.000 1.311 234 Y CB 1.065 39.554 38.460 0.049 0.000 1.267 234 Y HN 0.461 nan 8.280 nan 0.000 0.516 235 N N 0.632 119.406 118.700 0.124 0.000 2.249 235 N HA 0.290 5.053 4.740 0.039 0.000 0.296 235 N C -2.013 173.456 175.510 -0.067 0.000 1.051 235 N CA -0.724 52.386 53.050 0.100 0.000 0.815 235 N CB 1.507 40.044 38.487 0.084 0.000 1.487 235 N HN 0.431 nan 8.380 nan 0.000 0.475 236 Y N 1.965 122.341 120.300 0.127 0.000 2.331 236 Y HA 0.292 4.863 4.550 0.035 0.000 0.338 236 Y C 0.962 176.879 175.900 0.028 0.000 0.992 236 Y CA -0.681 57.469 58.100 0.083 0.000 1.121 236 Y CB 1.294 39.796 38.460 0.071 0.000 1.184 236 Y HN 0.430 nan 8.280 nan 0.000 0.469 237 M N 1.528 121.196 119.600 0.112 0.000 2.431 237 M HA 0.191 4.695 4.480 0.039 0.000 0.237 237 M C -0.540 175.683 176.300 -0.128 0.000 1.130 237 M CA 0.209 55.507 55.300 -0.002 0.000 1.002 237 M CB -0.684 31.917 32.600 0.001 0.000 1.524 237 M HN 0.479 nan 8.290 nan 0.000 0.482 238 C N 0.500 119.781 119.300 -0.033 0.000 2.712 238 C HA 0.423 4.906 4.460 0.039 0.000 0.308 238 C C 0.393 175.399 174.990 0.026 0.000 1.201 238 C CA -1.304 57.689 59.018 -0.042 0.000 1.554 238 C CB 1.640 29.450 27.740 0.116 0.000 2.117 238 C HN 0.465 nan 8.230 nan 0.000 0.480 239 N N 0.806 119.537 118.700 0.051 0.000 2.479 239 N HA 0.072 4.836 4.740 0.039 0.000 0.257 239 N C 0.984 176.536 175.510 0.070 0.000 1.232 239 N CA -0.078 53.013 53.050 0.068 0.000 0.920 239 N CB 0.656 39.201 38.487 0.096 0.000 1.105 239 N HN 0.645 nan 8.380 nan 0.000 0.444 240 S N 0.141 115.863 115.700 0.037 0.000 2.420 240 S HA -0.169 4.324 4.470 0.039 0.000 0.237 240 S C 1.655 176.287 174.600 0.052 0.000 1.023 240 S CA 1.344 59.566 58.200 0.036 0.000 0.991 240 S CB -0.228 62.973 63.200 0.002 0.000 0.792 240 S HN 0.755 nan 8.310 nan 0.000 0.488 241 S N -0.454 115.279 115.700 0.055 0.000 2.603 241 S HA 0.124 4.618 4.470 0.039 0.000 0.220 241 S C 0.584 175.221 174.600 0.062 0.000 0.967 241 S CA -0.375 57.854 58.200 0.049 0.000 0.920 241 S CB -0.803 62.424 63.200 0.046 0.000 0.773 241 S HN 0.380 nan 8.310 nan 0.000 0.529 242 C N 3.606 122.963 119.300 0.095 0.000 2.633 242 C HA 0.268 4.751 4.460 0.039 0.000 0.415 242 C C 0.876 175.911 174.990 0.075 0.000 1.393 242 C CA -0.564 58.526 59.018 0.120 0.000 1.700 242 C CB -1.137 26.727 27.740 0.206 0.000 2.541 242 C HN 0.728 nan 8.230 nan 0.000 0.603 243 M N 4.291 123.919 119.600 0.047 0.000 2.239 243 M HA 0.367 4.871 4.480 0.039 0.000 0.348 243 M C 1.253 177.574 176.300 0.035 0.000 1.239 243 M CA 1.726 57.040 55.300 0.024 0.000 1.114 243 M CB 0.236 32.837 32.600 0.002 0.000 1.641 243 M HN 1.034 nan 8.290 nan 0.000 0.453 244 G N 2.944 111.759 108.800 0.025 0.000 2.184 244 G HA2 -0.247 3.736 3.960 0.039 0.000 0.264 244 G HA3 -0.247 3.736 3.960 0.039 0.000 0.264 244 G C 0.194 175.131 174.900 0.062 0.000 0.975 244 G CA 0.427 45.548 45.100 0.035 0.000 0.642 244 G HN 1.157 nan 8.290 nan 0.000 0.536 245 G N -0.999 107.851 108.800 0.082 0.000 3.306 245 G HA2 0.536 4.520 3.960 0.039 0.000 0.202 245 G HA3 0.536 4.520 3.960 0.039 0.000 0.202 245 G C 1.338 176.315 174.900 0.127 0.000 1.673 245 G CA 0.389 45.559 45.100 0.118 0.000 0.776 245 G HN 0.248 nan 8.290 nan 0.000 0.740 246 M N 0.258 119.954 119.600 0.161 0.000 2.279 246 M HA 0.004 4.507 4.480 0.039 0.000 0.264 246 M C 1.109 177.435 176.300 0.044 0.000 1.062 246 M CA 1.051 56.473 55.300 0.203 0.000 1.099 246 M CB -0.374 32.347 32.600 0.201 0.000 1.394 246 M HN 0.610 nan 8.290 nan 0.000 0.426 247 N N 1.117 119.831 118.700 0.023 0.000 2.727 247 N HA -0.240 4.523 4.740 0.039 0.000 0.249 247 N C -0.599 174.880 175.510 -0.051 0.000 1.048 247 N CA 0.473 53.505 53.050 -0.029 0.000 0.714 247 N CB -0.309 38.129 38.487 -0.082 0.000 0.959 247 N HN 0.513 nan 8.380 nan 0.000 0.544 248 R N -2.896 117.597 120.500 -0.012 0.000 3.954 248 R HA -0.192 4.172 4.340 0.039 0.000 0.422 248 R C -0.562 175.722 176.300 -0.026 0.000 1.091 248 R CA 1.517 57.610 56.100 -0.011 0.000 1.168 248 R CB -1.383 28.910 30.300 -0.013 0.000 1.752 248 R HN 0.435 nan 8.270 nan 0.000 0.547 249 R N 1.490 121.958 120.500 -0.054 0.000 2.298 249 R HA 0.241 4.604 4.340 0.039 0.000 0.310 249 R C -2.307 174.052 176.300 0.097 0.000 1.068 249 R CA -1.738 54.331 56.100 -0.052 0.000 0.957 249 R CB 0.526 30.618 30.300 -0.347 0.000 1.003 249 R HN -0.128 nan 8.270 nan 0.000 0.454 250 P HA 0.019 nan 4.420 nan 0.000 0.269 250 P C -0.446 176.902 177.300 0.080 0.000 1.209 250 P CA 0.063 63.186 63.100 0.039 0.000 0.776 250 P CB 0.562 32.266 31.700 0.006 0.000 0.876 251 I N -0.811 119.743 120.570 -0.028 0.000 2.957 251 I HA 0.575 4.769 4.170 0.039 0.000 0.310 251 I C -0.982 175.054 176.117 -0.136 0.000 1.063 251 I CA -1.269 59.973 61.300 -0.097 0.000 1.033 251 I CB 1.682 39.568 38.000 -0.190 0.000 1.230 251 I HN 0.019 nan 8.210 nan 0.000 0.447 252 L N 2.111 123.241 121.223 -0.156 0.000 2.334 252 L HA 0.524 4.887 4.340 0.039 0.000 0.276 252 L C -0.338 176.360 176.870 -0.288 0.000 1.014 252 L CA -0.577 54.141 54.840 -0.202 0.000 0.815 252 L CB 2.027 44.006 42.059 -0.134 0.000 1.268 252 L HN 0.675 nan 8.230 nan 0.000 0.428 253 T N 3.634 117.876 114.554 -0.521 0.000 2.767 253 T HA 0.557 4.931 4.350 0.039 0.000 0.284 253 T C -0.071 174.343 174.700 -0.476 0.000 0.973 253 T CA -0.208 61.554 62.100 -0.564 0.000 0.996 253 T CB 0.869 69.203 68.868 -0.889 0.000 0.927 253 T HN 0.259 nan 8.240 nan 0.000 0.456 254 I N 4.583 125.014 120.570 -0.232 0.000 2.339 254 I HA 0.383 4.577 4.170 0.039 0.000 0.290 254 I C -0.337 175.774 176.117 -0.011 0.000 0.994 254 I CA -0.846 60.402 61.300 -0.087 0.000 1.191 254 I CB 1.170 39.143 38.000 -0.044 0.000 1.343 254 I HN 0.336 nan 8.210 nan 0.000 0.458 255 I N 5.746 126.385 120.570 0.116 0.000 2.339 255 I HA 0.331 4.525 4.170 0.039 0.000 0.290 255 I C 0.341 176.632 176.117 0.289 0.000 0.994 255 I CA -0.263 61.174 61.300 0.228 0.000 1.191 255 I CB 1.388 39.623 38.000 0.391 0.000 1.343 255 I HN 0.556 nan 8.210 nan 0.000 0.458 256 T N 4.147 118.793 114.554 0.153 0.000 2.887 256 T HA 0.672 5.045 4.350 0.039 0.000 0.288 256 T C -0.667 173.956 174.700 -0.129 0.000 1.021 256 T CA -0.796 61.337 62.100 0.054 0.000 1.000 256 T CB 2.391 71.276 68.868 0.027 0.000 1.034 256 T HN 0.277 nan 8.240 nan 0.000 0.467 257 L N 1.692 122.682 121.223 -0.389 0.000 2.296 257 L HA 0.657 5.020 4.340 0.039 0.000 0.286 257 L C -0.523 176.166 176.870 -0.301 0.000 1.023 257 L CA -0.142 54.391 54.840 -0.512 0.000 0.812 257 L CB 0.976 42.411 42.059 -1.040 0.000 1.223 257 L HN 0.861 nan 8.230 nan 0.000 0.421 258 E N 2.156 122.228 120.200 -0.214 0.000 2.314 258 E HA 0.337 4.710 4.350 0.039 0.000 0.272 258 E C -1.373 175.145 176.600 -0.137 0.000 0.884 258 E CA -0.864 55.453 56.400 -0.139 0.000 0.753 258 E CB 1.739 31.389 29.700 -0.084 0.000 1.213 258 E HN 0.704 nan 8.360 nan 0.000 0.432 259 D N 0.325 120.655 120.400 -0.116 0.000 2.433 259 D HA -0.003 4.661 4.640 0.039 0.000 0.255 259 D C 1.034 177.293 176.300 -0.069 0.000 1.226 259 D CA -0.394 53.540 54.000 -0.110 0.000 1.015 259 D CB 0.531 41.273 40.800 -0.095 0.000 1.091 259 D HN 0.335 nan 8.370 nan 0.000 0.527 260 S N -0.980 114.688 115.700 -0.053 0.000 2.447 260 S HA -0.140 4.353 4.470 0.039 0.000 0.233 260 S C 1.623 176.205 174.600 -0.029 0.000 1.006 260 S CA 0.728 58.907 58.200 -0.036 0.000 0.957 260 S CB -0.656 62.528 63.200 -0.027 0.000 0.773 260 S HN 0.371 nan 8.310 nan 0.000 0.507 261 S N 0.669 116.352 115.700 -0.028 0.000 2.555 261 S HA 0.338 4.832 4.470 0.039 0.000 0.230 261 S C 1.573 176.159 174.600 -0.023 0.000 0.978 261 S CA 0.629 58.816 58.200 -0.021 0.000 0.934 261 S CB -0.410 62.780 63.200 -0.016 0.000 0.766 261 S HN 1.117 nan 8.310 nan 0.000 0.533 262 G N 1.481 110.262 108.800 -0.031 0.000 2.176 262 G HA2 -0.234 3.749 3.960 0.039 0.000 0.232 262 G HA3 -0.234 3.749 3.960 0.039 0.000 0.232 262 G C -0.169 174.709 174.900 -0.037 0.000 0.986 262 G CA -0.327 44.754 45.100 -0.032 0.000 0.643 262 G HN 0.537 nan 8.290 nan 0.000 0.522 263 N N 0.250 118.929 118.700 -0.035 0.000 2.492 263 N HA 0.427 5.191 4.740 0.039 0.000 0.262 263 N C 0.154 175.642 175.510 -0.037 0.000 1.202 263 N CA -0.480 52.552 53.050 -0.030 0.000 0.926 263 N CB 1.019 39.500 38.487 -0.010 0.000 1.078 263 N HN 0.289 nan 8.380 nan 0.000 0.454 264 L N 3.722 124.922 121.223 -0.039 0.000 2.433 264 L HA 0.071 4.435 4.340 0.039 0.000 0.275 264 L C 0.215 177.124 176.870 0.065 0.000 1.128 264 L CA 0.588 55.413 54.840 -0.024 0.000 0.875 264 L CB 0.088 42.102 42.059 -0.074 0.000 1.171 264 L HN 0.661 nan 8.230 nan 0.000 0.463 265 L N 4.692 125.932 121.223 0.028 0.000 2.357 265 L HA 0.444 4.808 4.340 0.039 0.000 0.211 265 L C 1.043 178.000 176.870 0.144 0.000 1.075 265 L CA 0.418 55.298 54.840 0.067 0.000 0.830 265 L CB -0.250 41.682 42.059 -0.213 0.000 0.996 265 L HN 0.798 nan 8.230 nan 0.000 0.467 266 G N -0.107 108.718 108.800 0.042 0.000 2.673 266 G HA2 0.583 4.566 3.960 0.039 0.000 0.292 266 G HA3 0.583 4.566 3.960 0.039 0.000 0.292 266 G C -1.810 173.243 174.900 0.256 0.000 1.450 266 G CA -0.477 44.709 45.100 0.144 0.000 0.837 266 G HN -0.087 nan 8.290 nan 0.000 0.505 267 R N 0.468 121.254 120.500 0.477 0.000 2.548 267 R HA 0.512 4.875 4.340 0.039 0.000 0.280 267 R C -1.510 175.024 176.300 0.390 0.000 1.061 267 R CA -0.656 55.690 56.100 0.410 0.000 0.915 267 R CB 1.601 32.072 30.300 0.285 0.000 1.210 267 R HN 0.660 nan 8.270 nan 0.000 0.442 268 N N 0.157 119.066 118.700 0.348 0.000 2.416 268 N HA 0.456 5.220 4.740 0.039 0.000 0.276 268 N C -1.803 173.824 175.510 0.194 0.000 1.261 268 N CA -0.603 52.561 53.050 0.190 0.000 0.790 268 N CB 2.377 40.890 38.487 0.044 0.000 1.554 268 N HN 0.641 nan 8.380 nan 0.000 0.481 269 S N -0.101 115.705 115.700 0.176 0.000 2.618 269 S HA 0.850 5.344 4.470 0.039 0.000 0.277 269 S C -1.470 173.264 174.600 0.223 0.000 1.138 269 S CA -0.826 57.435 58.200 0.101 0.000 0.844 269 S CB 1.175 64.383 63.200 0.014 0.000 1.127 269 S HN 0.499 nan 8.310 nan 0.000 0.474 270 F N -1.242 118.758 119.950 0.083 0.000 2.645 270 F HA 0.765 5.314 4.527 0.037 0.000 0.310 270 F C -0.557 175.235 175.800 -0.013 0.000 1.102 270 F CA -1.075 56.962 58.000 0.061 0.000 0.952 270 F CB 1.043 40.116 39.000 0.122 0.000 1.326 270 F HN 0.804 nan 8.300 nan 0.000 0.456 271 E N 1.227 121.470 120.200 0.072 0.000 2.349 271 E HA 0.634 5.008 4.350 0.039 0.000 0.265 271 E C -1.582 174.962 176.600 -0.093 0.000 1.064 271 E CA -0.699 55.654 56.400 -0.078 0.000 0.886 271 E CB 1.622 31.264 29.700 -0.098 0.000 1.036 271 E HN 0.612 nan 8.360 nan 0.000 0.413 272 V N 3.973 123.763 119.914 -0.207 0.000 2.656 272 V HA 0.453 4.597 4.120 0.039 0.000 0.307 272 V C -0.453 175.429 176.094 -0.352 0.000 1.051 272 V CA -0.806 61.323 62.300 -0.285 0.000 0.893 272 V CB 1.778 33.368 31.823 -0.388 0.000 0.999 272 V HN 0.685 nan 8.190 nan 0.000 0.426 273 R N 3.044 123.278 120.500 -0.443 0.000 2.451 273 R HA 0.702 5.065 4.340 0.039 0.000 0.307 273 R C -1.848 174.334 176.300 -0.196 0.000 0.965 273 R CA -0.390 55.525 56.100 -0.310 0.000 0.865 273 R CB 1.885 31.969 30.300 -0.361 0.000 1.174 273 R HN 0.553 nan 8.270 nan 0.000 0.455 274 V N 5.444 125.279 119.914 -0.131 0.000 2.364 274 V HA 0.400 4.543 4.120 0.039 0.000 0.272 274 V C 0.154 176.255 176.094 0.012 0.000 1.036 274 V CA -0.435 61.827 62.300 -0.065 0.000 0.880 274 V CB 0.518 32.312 31.823 -0.049 0.000 0.991 274 V HN 0.979 nan 8.190 nan 0.000 0.460 275 C N 2.474 121.806 119.300 0.053 0.000 3.318 275 C HA 0.868 5.351 4.460 0.039 0.000 0.322 275 C C 1.400 176.434 174.990 0.073 0.000 1.398 275 C CA -0.235 58.825 59.018 0.071 0.000 1.339 275 C CB 1.312 29.110 27.740 0.097 0.000 1.668 275 C HN 0.846 nan 8.230 nan 0.000 0.462 276 A N -0.727 122.132 122.820 0.066 0.000 1.930 276 A HA 0.116 4.459 4.320 0.039 0.000 0.217 276 A C 0.994 178.611 177.584 0.055 0.000 1.175 276 A CA 1.645 53.718 52.037 0.059 0.000 0.627 276 A CB -0.641 18.390 19.000 0.052 0.000 0.815 276 A HN 1.065 nan 8.150 nan 0.000 0.443 277 C N -0.236 119.097 119.300 0.055 0.000 2.787 277 C HA 0.403 4.887 4.460 0.039 0.000 0.265 277 C C -1.677 173.337 174.990 0.039 0.000 1.190 277 C CA -0.900 58.142 59.018 0.039 0.000 1.616 277 C CB 0.220 27.972 27.740 0.021 0.000 1.732 277 C HN 0.377 nan 8.230 nan 0.000 0.433 278 P HA -0.113 nan 4.420 nan 0.000 0.217 278 P C 1.697 178.951 177.300 -0.076 0.000 1.148 278 P CA 1.734 64.881 63.100 0.078 0.000 0.828 278 P CB 0.219 31.995 31.700 0.126 0.000 0.783 279 G N -0.294 108.468 108.800 -0.064 0.000 2.394 279 G HA2 -0.230 3.754 3.960 0.039 0.000 0.215 279 G HA3 -0.230 3.754 3.960 0.039 0.000 0.215 279 G C 1.724 176.537 174.900 -0.145 0.000 1.165 279 G CA 0.489 45.523 45.100 -0.110 0.000 0.784 279 G HN 0.211 nan 8.290 nan 0.000 0.535 280 R N 0.413 120.858 120.500 -0.093 0.000 2.073 280 R HA -0.089 4.274 4.340 0.039 0.000 0.234 280 R C 1.809 178.031 176.300 -0.130 0.000 1.134 280 R CA 1.898 57.948 56.100 -0.084 0.000 0.952 280 R CB -0.253 30.024 30.300 -0.039 0.000 0.850 280 R HN 0.176 nan 8.270 nan 0.000 0.433 281 D N -0.337 119.978 120.400 -0.142 0.000 2.194 281 D HA -0.118 4.545 4.640 0.039 0.000 0.204 281 D C 1.876 177.905 176.300 -0.451 0.000 0.964 281 D CA 0.794 54.716 54.000 -0.131 0.000 0.846 281 D CB -0.188 40.666 40.800 0.090 0.000 0.962 281 D HN 0.297 nan 8.370 nan 0.000 0.490 282 R N 0.875 120.838 120.500 -0.896 0.000 2.075 282 R HA -0.000 4.363 4.340 0.039 0.000 0.232 282 R C 2.092 178.076 176.300 -0.527 0.000 1.126 282 R CA 0.852 56.151 56.100 -1.335 0.000 0.963 282 R CB 0.141 29.765 30.300 -1.128 0.000 0.858 282 R HN 0.030 nan 8.270 nan 0.000 0.435 283 R N -0.411 119.888 120.500 -0.334 0.000 2.075 283 R HA -0.060 4.304 4.340 0.039 0.000 0.232 283 R C 2.255 178.473 176.300 -0.136 0.000 1.126 283 R CA 1.957 57.944 56.100 -0.188 0.000 0.963 283 R CB -0.408 29.811 30.300 -0.134 0.000 0.858 283 R HN 0.275 nan 8.270 nan 0.000 0.435 284 T N 1.024 115.503 114.554 -0.124 0.000 2.684 284 T HA -0.166 4.207 4.350 0.039 0.000 0.267 284 T C 1.545 176.217 174.700 -0.046 0.000 1.036 284 T CA 1.489 63.548 62.100 -0.069 0.000 1.148 284 T CB -0.119 68.725 68.868 -0.041 0.000 0.863 284 T HN 0.392 nan 8.240 nan 0.000 0.436 285 E N 0.533 120.703 120.200 -0.049 0.000 2.150 285 E HA -0.104 4.269 4.350 0.039 0.000 0.193 285 E C 2.345 178.941 176.600 -0.007 0.000 0.985 285 E CA 0.816 57.226 56.400 0.018 0.000 0.814 285 E CB -0.038 29.752 29.700 0.149 0.000 0.752 285 E HN 0.590 nan 8.360 nan 0.000 0.466 286 E N 0.350 120.518 120.200 -0.053 0.000 2.072 286 E HA -0.176 4.198 4.350 0.039 0.000 0.191 286 E C 2.190 178.770 176.600 -0.034 0.000 0.985 286 E CA 1.183 57.556 56.400 -0.045 0.000 0.801 286 E CB 0.084 29.739 29.700 -0.076 0.000 0.750 286 E HN 0.094 nan 8.360 nan 0.000 0.452 287 E N 1.336 121.512 120.200 -0.040 0.000 2.072 287 E HA -0.215 4.158 4.350 0.039 0.000 0.191 287 E C 1.741 178.331 176.600 -0.017 0.000 0.985 287 E CA 1.458 57.841 56.400 -0.028 0.000 0.801 287 E CB -0.582 29.099 29.700 -0.032 0.000 0.750 287 E HN 0.301 nan 8.360 nan 0.000 0.452 288 N N 0.402 119.095 118.700 -0.012 0.000 2.137 288 N HA -0.152 4.611 4.740 0.039 0.000 0.190 288 N C 1.886 177.396 175.510 -0.001 0.000 1.017 288 N CA 1.798 54.847 53.050 -0.003 0.000 0.859 288 N CB -0.704 37.786 38.487 0.006 0.000 1.002 288 N HN 0.438 nan 8.380 nan 0.000 0.428 289 L N 0.706 121.928 121.223 -0.002 0.000 2.046 289 L HA -0.066 4.298 4.340 0.039 0.000 0.208 289 L C 2.367 179.234 176.870 -0.005 0.000 1.077 289 L CA 1.452 56.291 54.840 -0.002 0.000 0.747 289 L CB -0.803 41.254 42.059 -0.003 0.000 0.896 289 L HN -0.017 nan 8.230 nan 0.000 0.432 290 R N -0.562 119.933 120.500 -0.009 0.000 2.075 290 R HA -0.074 4.289 4.340 0.039 0.000 0.232 290 R C 2.543 178.839 176.300 -0.007 0.000 1.126 290 R CA 1.478 57.572 56.100 -0.009 0.000 0.963 290 R CB -1.280 29.013 30.300 -0.012 0.000 0.858 290 R HN 0.547 nan 8.270 nan 0.000 0.435 291 K N 0.158 120.554 120.400 -0.006 0.000 2.076 291 K HA 0.073 4.417 4.320 0.039 0.000 0.204 291 K C 1.352 177.950 176.600 -0.003 0.000 1.051 291 K CA 0.973 57.257 56.287 -0.005 0.000 0.949 291 K CB -0.007 32.489 32.500 -0.006 0.000 0.726 291 K HN 0.391 nan 8.250 nan 0.000 0.443 292 K N 0.000 120.399 120.400 -0.002 0.000 2.780 292 K HA 0.000 4.344 4.320 0.039 0.000 0.191 292 K CA 0.000 56.287 56.287 0.000 0.000 0.838 292 K CB 0.000 32.501 32.500 0.001 0.000 1.064 292 K HN 0.000 nan 8.250 nan 0.000 0.543