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 3co5_1_B DATA FIRST_RESID 138 DATA SEQUENCE NSAAIQEXNR EVEAAAKRTS PVFLTGEAGS PFETVARYFH KNGTPWVSPA DATA SEQUENCE RVEYLIDXPX ELLQKAEGGV LYVGDIAQYS RNIQTGITFI IGKAERCRVR DATA SEQUENCE VIAScSYAAG SDXXScEEKL AGLFSESVVR IPPL 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 138 N HA 0.000 nan 4.740 nan 0.000 0.220 138 N C 0.000 175.508 175.510 -0.004 0.000 1.280 138 N CA 0.000 53.045 53.050 -0.008 0.000 0.885 138 N CB 0.000 38.482 38.487 -0.008 0.000 1.341 139 S N 0.333 116.034 115.700 0.001 0.000 2.612 139 S HA 0.527 4.998 4.470 0.002 0.000 0.253 139 S C 1.447 176.050 174.600 0.006 0.000 1.346 139 S CA 0.519 58.721 58.200 0.004 0.000 0.976 139 S CB 0.738 63.942 63.200 0.006 0.000 0.949 139 S HN 0.483 nan 8.310 nan 0.000 0.584 140 A N 1.082 123.907 122.820 0.008 0.000 2.067 140 A HA 0.321 4.642 4.320 0.002 0.000 0.217 140 A C 2.149 179.743 177.584 0.017 0.000 1.156 140 A CA 1.302 53.345 52.037 0.010 0.000 0.683 140 A CB -1.046 17.960 19.000 0.010 0.000 0.808 140 A HN 0.991 nan 8.150 nan 0.000 0.455 141 A N -0.433 122.398 122.820 0.019 0.000 1.975 141 A HA 0.143 4.464 4.320 0.002 0.000 0.215 141 A C 2.033 179.635 177.584 0.031 0.000 1.170 141 A CA 1.007 53.061 52.037 0.027 0.000 0.656 141 A CB -0.384 18.632 19.000 0.027 0.000 0.821 141 A HN 0.445 nan 8.150 nan 0.000 0.449 142 I N -0.600 119.985 120.570 0.025 0.000 2.315 142 I HA -0.234 3.937 4.170 0.002 0.000 0.248 142 I C 2.621 178.753 176.117 0.025 0.000 1.117 142 I CA 0.948 62.265 61.300 0.028 0.000 1.404 142 I CB -0.131 37.880 38.000 0.018 0.000 1.071 142 I HN 0.397 nan 8.210 nan 0.000 0.419 143 Q N 0.513 120.322 119.800 0.015 0.000 2.014 143 Q HA -0.233 4.108 4.340 0.002 0.000 0.207 143 Q C 1.153 177.165 176.000 0.020 0.000 0.993 143 Q CA 1.360 57.168 55.803 0.010 0.000 0.850 143 Q CB -0.462 28.280 28.738 0.007 0.000 0.916 143 Q HN 0.446 nan 8.270 nan 0.000 0.417 147 R N 1.824 122.346 120.500 0.037 0.000 2.075 147 R HA 0.088 4.429 4.340 0.002 0.000 0.232 147 R C 1.512 177.852 176.300 0.067 0.000 1.126 147 R CA 1.578 57.701 56.100 0.039 0.000 0.963 147 R CB 0.172 30.493 30.300 0.035 0.000 0.858 147 R HN 0.290 nan 8.270 nan 0.000 0.435 148 E N -0.109 120.145 120.200 0.090 0.000 2.110 148 E HA -0.188 4.163 4.350 0.002 0.000 0.193 148 E C 1.988 178.697 176.600 0.182 0.000 0.988 148 E CA 1.562 58.036 56.400 0.123 0.000 0.804 148 E CB -0.184 29.596 29.700 0.133 0.000 0.745 148 E HN 0.294 nan 8.360 nan 0.000 0.458 149 V N 0.551 120.586 119.914 0.202 0.000 2.667 149 V HA -0.187 3.934 4.120 0.002 0.000 0.252 149 V C 1.705 177.914 176.094 0.193 0.000 1.065 149 V CA 1.708 64.179 62.300 0.284 0.000 1.083 149 V CB -0.182 31.773 31.823 0.219 0.000 0.692 149 V HN 0.122 nan 8.190 nan 0.000 0.468 150 E N 0.929 121.185 120.200 0.094 0.000 2.072 150 E HA -0.048 4.303 4.350 0.002 0.000 0.191 150 E C 2.410 179.067 176.600 0.096 0.000 0.985 150 E CA 1.337 57.775 56.400 0.063 0.000 0.801 150 E CB -0.429 29.285 29.700 0.022 0.000 0.750 150 E HN 0.735 nan 8.360 nan 0.000 0.452 151 A N 1.396 124.275 122.820 0.098 0.000 1.933 151 A HA -0.132 4.189 4.320 0.002 0.000 0.218 151 A C 2.352 180.004 177.584 0.112 0.000 1.175 151 A CA 1.710 53.800 52.037 0.087 0.000 0.628 151 A CB -0.599 18.445 19.000 0.072 0.000 0.814 151 A HN 0.296 nan 8.150 nan 0.000 0.444 152 A N -0.139 122.788 122.820 0.178 0.000 1.898 152 A HA 0.220 4.541 4.320 0.002 0.000 0.216 152 A C 2.497 180.240 177.584 0.265 0.000 1.181 152 A CA 1.853 54.006 52.037 0.194 0.000 0.620 152 A CB -1.092 18.058 19.000 0.250 0.000 0.819 152 A HN 1.146 nan 8.150 nan 0.000 0.442 153 A N 0.123 123.175 122.820 0.386 0.000 2.042 153 A HA -0.230 4.091 4.320 0.002 0.000 0.222 153 A C 1.938 179.628 177.584 0.177 0.000 1.167 153 A CA 1.976 54.208 52.037 0.325 0.000 0.649 153 A CB -0.502 18.601 19.000 0.172 0.000 0.809 153 A HN 0.585 nan 8.150 nan 0.000 0.457 154 K N -0.759 119.714 120.400 0.122 0.000 2.525 154 K HA 0.047 4.368 4.320 0.002 0.000 0.192 154 K C 0.499 177.133 176.600 0.057 0.000 1.029 154 K CA 0.302 56.633 56.287 0.073 0.000 1.029 154 K CB 0.102 32.635 32.500 0.055 0.000 0.814 154 K HN 0.520 nan 8.250 nan 0.000 0.503 155 R N -0.946 119.590 120.500 0.060 0.000 3.018 155 R HA 0.265 4.606 4.340 0.002 0.000 0.243 155 R C 0.722 177.035 176.300 0.021 0.000 1.315 155 R CA -0.453 55.665 56.100 0.030 0.000 1.039 155 R CB 0.927 31.236 30.300 0.015 0.000 1.315 155 R HN -0.035 nan 8.270 nan 0.000 0.492 156 T N -3.511 111.045 114.554 0.003 0.000 3.058 156 T HA 0.101 4.452 4.350 0.002 0.000 0.278 156 T C 0.556 175.241 174.700 -0.024 0.000 0.974 156 T CA -0.361 61.736 62.100 -0.005 0.000 0.893 156 T CB 0.126 68.995 68.868 0.001 0.000 1.138 156 T HN 0.497 nan 8.240 nan 0.000 0.529 157 S N 2.098 117.783 115.700 -0.025 0.000 2.634 157 S HA 0.578 5.049 4.470 0.002 0.000 0.261 157 S C -2.801 171.765 174.600 -0.058 0.000 1.271 157 S CA -1.222 56.964 58.200 -0.023 0.000 0.985 157 S CB 0.001 63.199 63.200 -0.002 0.000 0.968 157 S HN 0.090 nan 8.310 nan 0.000 0.568 158 P HA 0.268 nan 4.420 nan 0.000 0.269 158 P C -1.127 176.067 177.300 -0.176 0.000 1.215 158 P CA -0.387 62.614 63.100 -0.166 0.000 0.780 158 P CB 0.318 31.906 31.700 -0.187 0.000 0.898 159 V N 3.251 122.958 119.914 -0.345 0.000 2.459 159 V HA 0.400 4.521 4.120 0.002 0.000 0.295 159 V C -0.380 175.519 176.094 -0.326 0.000 1.029 159 V CA -0.268 61.867 62.300 -0.275 0.000 0.874 159 V CB 0.725 32.238 31.823 -0.517 0.000 0.985 159 V HN 0.341 nan 8.190 nan 0.000 0.438 160 F N 4.952 124.934 119.950 0.053 0.000 2.402 160 F HA 0.603 5.131 4.527 0.002 0.000 0.355 160 F C -0.355 175.536 175.800 0.151 0.000 1.123 160 F CA -0.732 57.345 58.000 0.128 0.000 1.021 160 F CB 1.564 40.711 39.000 0.244 0.000 1.160 160 F HN 0.180 nan 8.300 nan 0.000 0.451 161 L N 2.779 124.173 121.223 0.286 0.000 2.295 161 L HA 0.588 4.929 4.340 0.002 0.000 0.285 161 L C 0.192 177.256 176.870 0.323 0.000 1.035 161 L CA -0.249 54.780 54.840 0.315 0.000 0.806 161 L CB 1.530 43.804 42.059 0.359 0.000 1.214 161 L HN 0.542 nan 8.230 nan 0.000 0.426 162 T N 1.506 116.280 114.554 0.365 0.000 2.900 162 T HA 0.919 5.270 4.350 0.002 0.000 0.295 162 T C -0.414 174.510 174.700 0.373 0.000 1.044 162 T CA -0.145 62.176 62.100 0.369 0.000 0.995 162 T CB 1.698 70.771 68.868 0.341 0.000 1.072 162 T HN 0.894 nan 8.240 nan 0.000 0.473 163 G N 1.873 110.797 108.800 0.207 0.000 2.322 163 G HA2 0.453 4.414 3.960 0.002 0.000 0.295 163 G HA3 0.453 4.414 3.960 0.002 0.000 0.295 163 G C -1.366 173.099 174.900 -0.724 0.000 1.369 163 G CA -0.755 44.257 45.100 -0.146 0.000 0.821 163 G HN 0.884 nan 8.290 nan 0.000 0.536 164 E N -0.029 119.812 120.200 -0.598 0.000 2.373 164 E HA 0.558 4.909 4.350 0.002 0.000 0.263 164 E C 0.602 177.070 176.600 -0.220 0.000 1.073 164 E CA -0.081 56.014 56.400 -0.507 0.000 0.894 164 E CB 1.280 30.895 29.700 -0.142 0.000 1.008 164 E HN 1.095 nan 8.360 nan 0.000 0.420 165 A N 1.930 124.694 122.820 -0.092 0.000 2.584 165 A HA 0.327 4.648 4.320 0.002 0.000 0.239 165 A C 1.312 178.888 177.584 -0.013 0.000 1.043 165 A CA 0.679 52.733 52.037 0.027 0.000 0.756 165 A CB -1.023 17.998 19.000 0.035 0.000 0.963 165 A HN 1.321 nan 8.150 nan 0.000 0.511 166 G N 1.902 110.709 108.800 0.011 0.000 2.176 166 G HA2 -0.178 3.783 3.960 0.002 0.000 0.232 166 G HA3 -0.178 3.783 3.960 0.002 0.000 0.232 166 G C 0.458 175.256 174.900 -0.170 0.000 0.986 166 G CA 0.271 45.342 45.100 -0.047 0.000 0.643 166 G HN 1.219 nan 8.290 nan 0.000 0.522 167 S N 1.904 117.373 115.700 -0.386 0.000 2.579 167 S HA 0.447 4.918 4.470 0.002 0.000 0.275 167 S C -1.340 172.889 174.600 -0.618 0.000 1.345 167 S CA -0.045 57.754 58.200 -0.668 0.000 1.031 167 S CB 1.197 63.644 63.200 -1.255 0.000 0.892 167 S HN 0.324 nan 8.310 nan 0.000 0.529 168 P HA 0.145 nan 4.420 nan 0.000 0.226 168 P C 0.194 177.355 177.300 -0.231 0.000 1.783 168 P CA -0.054 62.891 63.100 -0.258 0.000 0.980 168 P CB -0.427 31.159 31.700 -0.190 0.000 1.967 169 F N 0.900 120.822 119.950 -0.047 0.000 2.095 169 F HA -0.162 4.365 4.527 0.001 0.000 0.298 169 F C 2.411 178.143 175.800 -0.114 0.000 1.104 169 F CA 1.487 59.472 58.000 -0.026 0.000 1.232 169 F CB -0.775 38.267 39.000 0.070 0.000 0.987 169 F HN 0.135 nan 8.300 nan 0.000 0.475 170 E N -0.237 120.001 120.200 0.063 0.000 2.077 170 E HA -0.202 4.149 4.350 0.002 0.000 0.193 170 E C 2.480 178.926 176.600 -0.257 0.000 0.989 170 E CA 1.865 58.188 56.400 -0.128 0.000 0.800 170 E CB -0.799 28.886 29.700 -0.025 0.000 0.746 170 E HN 0.411 nan 8.360 nan 0.000 0.452 171 T N -0.337 114.068 114.554 -0.247 0.000 2.821 171 T HA -0.085 4.266 4.350 0.002 0.000 0.267 171 T C 2.044 176.349 174.700 -0.658 0.000 1.046 171 T CA 1.522 63.406 62.100 -0.360 0.000 1.139 171 T CB -0.201 68.520 68.868 -0.245 0.000 0.871 171 T HN -0.038 nan 8.240 nan 0.000 0.454 172 V N 1.955 121.513 119.914 -0.592 0.000 2.453 172 V HA 0.048 4.169 4.120 0.002 0.000 0.247 172 V C 3.250 179.114 176.094 -0.384 0.000 1.048 172 V CA 1.484 63.315 62.300 -0.781 0.000 1.049 172 V CB -1.478 30.178 31.823 -0.279 0.000 0.672 172 V HN 0.664 nan 8.190 nan 0.000 0.457 173 A N 0.094 122.836 122.820 -0.130 0.000 1.940 173 A HA -0.207 4.114 4.320 0.002 0.000 0.219 173 A C 2.297 180.001 177.584 0.200 0.000 1.176 173 A CA 1.442 53.562 52.037 0.139 0.000 0.631 173 A CB -0.452 18.464 19.000 -0.140 0.000 0.814 173 A HN 0.402 nan 8.150 nan 0.000 0.446 174 R N -1.233 119.124 120.500 -0.238 0.000 2.237 174 R HA -0.086 4.255 4.340 0.002 0.000 0.219 174 R C 1.444 177.687 176.300 -0.094 0.000 1.080 174 R CA 0.752 56.630 56.100 -0.370 0.000 0.995 174 R CB -0.631 29.325 30.300 -0.574 0.000 0.875 174 R HN 0.687 nan 8.270 nan 0.000 0.462 175 Y N -0.306 119.870 120.300 -0.206 0.000 2.384 175 Y HA -0.152 4.399 4.550 0.001 0.000 0.289 175 Y C 1.693 177.306 175.900 -0.478 0.000 1.152 175 Y CA 0.367 58.235 58.100 -0.386 0.000 1.258 175 Y CB -0.630 37.485 38.460 -0.575 0.000 0.979 175 Y HN -0.051 nan 8.280 nan 0.000 0.549 176 F N -2.182 117.913 119.950 0.241 0.000 2.754 176 F HA 0.050 4.577 4.527 0.001 0.000 0.297 176 F C 1.352 177.304 175.800 0.254 0.000 1.122 176 F CA -0.257 57.874 58.000 0.218 0.000 1.400 176 F CB -0.564 38.563 39.000 0.212 0.000 1.117 176 F HN 0.028 nan 8.300 nan 0.000 0.587 177 H N 2.147 121.384 119.070 0.279 0.000 2.848 177 H HA 0.178 4.735 4.556 0.002 0.000 0.317 177 H C -0.320 175.084 175.328 0.127 0.000 1.046 177 H CA 0.039 56.231 56.048 0.240 0.000 1.470 177 H CB 0.565 30.383 29.762 0.093 0.000 1.483 177 H HN 0.066 nan 8.280 nan 0.000 0.548 178 K N 4.375 124.537 120.400 -0.397 0.000 2.156 178 K HA 0.145 4.466 4.320 0.002 0.000 0.271 178 K C 0.076 176.286 176.600 -0.650 0.000 0.995 178 K CA -0.663 55.404 56.287 -0.368 0.000 0.890 178 K CB 1.225 33.638 32.500 -0.144 0.000 1.073 178 K HN 0.681 nan 8.250 nan 0.000 0.454 179 N N 1.012 119.509 118.700 -0.338 0.000 2.293 179 N HA -0.118 4.623 4.740 0.002 0.000 0.253 179 N C 0.739 176.204 175.510 -0.076 0.000 1.248 179 N CA 1.029 53.989 53.050 -0.150 0.000 0.845 179 N CB 0.284 38.744 38.487 -0.045 0.000 1.073 179 N HN 0.879 nan 8.380 nan 0.000 0.464 180 G N 1.120 109.944 108.800 0.040 0.000 2.168 180 G HA2 -0.292 3.670 3.960 0.002 0.000 0.257 180 G HA3 -0.292 3.670 3.960 0.002 0.000 0.257 180 G C 0.237 175.184 174.900 0.078 0.000 0.997 180 G CA 0.890 46.031 45.100 0.069 0.000 0.708 180 G HN 0.757 nan 8.290 nan 0.000 0.520 181 T N -2.179 112.431 114.554 0.094 0.000 2.940 181 T HA 0.718 5.069 4.350 0.002 0.000 0.288 181 T C -2.653 172.237 174.700 0.316 0.000 1.033 181 T CA -1.940 60.244 62.100 0.140 0.000 1.033 181 T CB 2.844 71.757 68.868 0.074 0.000 1.079 181 T HN -0.010 nan 8.240 nan 0.000 0.496 182 P HA 0.100 nan 4.420 nan 0.000 0.266 182 P C -1.108 176.392 177.300 0.333 0.000 1.195 182 P CA -0.323 62.915 63.100 0.230 0.000 0.768 182 P CB 0.312 32.083 31.700 0.117 0.000 0.838 183 W N 5.566 126.912 121.300 0.076 0.000 2.453 183 W HA 0.441 5.101 4.660 0.001 0.000 0.310 183 W C -2.074 174.464 176.519 0.031 0.000 1.000 183 W CA -0.593 56.754 57.345 0.003 0.000 1.367 183 W CB 1.201 30.519 29.460 -0.237 0.000 1.269 183 W HN 0.004 nan 8.180 nan 0.000 0.418 184 V N 4.772 124.451 119.914 -0.391 0.000 2.495 184 V HA 0.466 4.587 4.120 0.002 0.000 0.298 184 V C -0.184 175.730 176.094 -0.300 0.000 1.031 184 V CA -0.408 61.767 62.300 -0.209 0.000 0.871 184 V CB 1.822 33.584 31.823 -0.102 0.000 0.988 184 V HN 0.453 nan 8.190 nan 0.000 0.432 185 S N 5.192 120.828 115.700 -0.107 0.000 2.614 185 S HA 0.620 5.091 4.470 0.002 0.000 0.288 185 S C -2.745 171.861 174.600 0.009 0.000 1.137 185 S CA -1.051 57.119 58.200 -0.050 0.000 0.992 185 S CB 1.976 65.233 63.200 0.095 0.000 1.026 185 S HN 0.670 nan 8.310 nan 0.000 0.486 186 P HA 0.163 nan 4.420 nan 0.000 0.267 186 P C 0.503 177.800 177.300 -0.005 0.000 1.209 186 P CA -0.113 63.021 63.100 0.056 0.000 0.763 186 P CB 0.738 32.456 31.700 0.030 0.000 0.816 187 A N 4.869 127.713 122.820 0.039 0.000 2.024 187 A HA -0.150 4.171 4.320 0.002 0.000 0.220 187 A C 1.038 178.466 177.584 -0.259 0.000 1.164 187 A CA 1.264 53.272 52.037 -0.050 0.000 0.643 187 A CB -0.325 18.715 19.000 0.066 0.000 0.806 187 A HN 0.601 nan 8.150 nan 0.000 0.451 188 R N -2.707 117.442 120.500 -0.585 0.000 2.651 188 R HA 0.389 4.730 4.340 0.002 0.000 0.278 188 R C 0.566 176.550 176.300 -0.527 0.000 1.010 188 R CA -0.186 55.515 56.100 -0.665 0.000 0.896 188 R CB 1.860 31.507 30.300 -1.088 0.000 1.211 188 R HN 0.006 nan 8.270 nan 0.000 0.456 189 V N 2.274 121.978 119.914 -0.350 0.000 2.407 189 V HA -0.217 3.904 4.120 0.002 0.000 0.248 189 V C 1.083 177.007 176.094 -0.284 0.000 1.055 189 V CA 2.197 64.290 62.300 -0.345 0.000 1.049 189 V CB -0.068 31.509 31.823 -0.410 0.000 0.662 189 V HN 0.765 nan 8.190 nan 0.000 0.455 190 E N -0.490 119.577 120.200 -0.221 0.000 2.204 190 E HA -0.193 4.159 4.350 0.002 0.000 0.195 190 E C 2.035 178.680 176.600 0.076 0.000 0.990 190 E CA 1.373 57.724 56.400 -0.083 0.000 0.821 190 E CB -0.431 29.249 29.700 -0.033 0.000 0.750 190 E HN 0.753 nan 8.360 nan 0.000 0.477 191 Y N 0.450 120.694 120.300 -0.093 0.000 2.298 191 Y HA -0.153 4.398 4.550 0.002 0.000 0.287 191 Y C 1.863 177.719 175.900 -0.073 0.000 1.164 191 Y CA 0.468 58.525 58.100 -0.072 0.000 1.229 191 Y CB -0.823 37.601 38.460 -0.060 0.000 0.977 191 Y HN 0.100 nan 8.280 nan 0.000 0.538 192 L N -0.169 121.083 121.223 0.049 0.000 2.191 192 L HA -0.182 4.159 4.340 0.002 0.000 0.212 192 L C 2.245 179.120 176.870 0.009 0.000 1.103 192 L CA 1.297 56.136 54.840 -0.001 0.000 0.769 192 L CB -0.406 41.601 42.059 -0.087 0.000 0.908 192 L HN 0.265 nan 8.230 nan 0.000 0.438 193 I N -4.291 116.273 120.570 -0.011 0.000 3.526 193 I HA 0.177 4.348 4.170 0.002 0.000 0.294 193 I C 0.393 176.490 176.117 -0.032 0.000 1.229 193 I CA 0.006 61.289 61.300 -0.028 0.000 1.408 193 I CB 0.007 37.978 38.000 -0.049 0.000 1.127 193 I HN -0.043 nan 8.210 nan 0.000 0.439 199 L N 1.558 122.770 121.223 -0.017 0.000 2.093 199 L HA 0.010 4.351 4.340 0.002 0.000 0.208 199 L C 2.491 179.350 176.870 -0.018 0.000 1.085 199 L CA 0.970 55.802 54.840 -0.014 0.000 0.755 199 L CB -0.188 41.869 42.059 -0.004 0.000 0.904 199 L HN 0.229 nan 8.230 nan 0.000 0.435 200 L N -0.509 120.707 121.223 -0.011 0.000 2.093 200 L HA -0.226 4.116 4.340 0.002 0.000 0.208 200 L C 2.737 179.599 176.870 -0.014 0.000 1.085 200 L CA 1.192 56.021 54.840 -0.019 0.000 0.755 200 L CB -0.358 41.689 42.059 -0.020 0.000 0.904 200 L HN 0.393 nan 8.230 nan 0.000 0.435 201 Q N 0.442 120.237 119.800 -0.008 0.000 2.016 201 Q HA -0.239 4.102 4.340 0.002 0.000 0.200 201 Q C 2.171 178.171 176.000 -0.001 0.000 0.978 201 Q CA 1.488 57.289 55.803 -0.004 0.000 0.833 201 Q CB 0.026 28.762 28.738 -0.004 0.000 0.895 201 Q HN 0.326 nan 8.270 nan 0.000 0.427 202 K N -0.283 120.115 120.400 -0.003 0.000 2.160 202 K HA -0.149 4.172 4.320 0.002 0.000 0.206 202 K C 1.598 178.204 176.600 0.010 0.000 1.047 202 K CA 1.235 57.524 56.287 0.005 0.000 0.930 202 K CB -0.075 32.425 32.500 0.001 0.000 0.720 202 K HN 0.308 nan 8.250 nan 0.000 0.450 203 A N 1.049 123.867 122.820 -0.003 0.000 2.345 203 A HA 0.015 4.336 4.320 0.002 0.000 0.225 203 A C 0.288 177.877 177.584 0.009 0.000 1.243 203 A CA -0.272 51.761 52.037 -0.006 0.000 0.875 203 A CB -0.093 18.879 19.000 -0.046 0.000 0.929 203 A HN 0.275 nan 8.150 nan 0.000 0.502 204 E N -0.122 120.085 120.200 0.012 0.000 2.529 204 E HA 0.252 4.603 4.350 0.002 0.000 0.259 204 E C 1.361 177.977 176.600 0.027 0.000 0.966 204 E CA 0.793 57.201 56.400 0.013 0.000 0.937 204 E CB 0.023 29.730 29.700 0.012 0.000 0.923 204 E HN 0.688 nan 8.360 nan 0.000 0.468 205 G N 2.679 111.494 108.800 0.024 0.000 2.196 205 G HA2 -0.298 3.663 3.960 0.002 0.000 0.268 205 G HA3 -0.298 3.663 3.960 0.002 0.000 0.268 205 G C 0.441 175.376 174.900 0.058 0.000 0.975 205 G CA 0.463 45.584 45.100 0.035 0.000 0.648 205 G HN 0.878 nan 8.290 nan 0.000 0.538 206 G N -1.767 107.074 108.800 0.068 0.000 3.211 206 G HA2 0.707 4.668 3.960 0.002 0.000 0.167 206 G HA3 0.707 4.668 3.960 0.002 0.000 0.167 206 G C -0.828 174.124 174.900 0.086 0.000 1.212 206 G CA 0.138 45.312 45.100 0.123 0.000 0.928 206 G HN 0.934 nan 8.290 nan 0.000 0.607 207 V N 0.365 120.321 119.914 0.070 0.000 2.604 207 V HA 0.470 4.591 4.120 0.002 0.000 0.305 207 V C -1.046 174.882 176.094 -0.276 0.000 1.043 207 V CA -0.608 61.641 62.300 -0.086 0.000 0.888 207 V CB 1.721 33.506 31.823 -0.064 0.000 0.995 207 V HN 0.546 nan 8.190 nan 0.000 0.429 208 L N 5.653 126.735 121.223 -0.234 0.000 2.264 208 L HA 0.463 4.804 4.340 0.002 0.000 0.287 208 L C -0.885 175.825 176.870 -0.267 0.000 1.039 208 L CA -0.289 54.398 54.840 -0.255 0.000 0.829 208 L CB 0.471 42.441 42.059 -0.148 0.000 1.211 208 L HN 0.648 nan 8.230 nan 0.000 0.427 209 Y N 4.910 124.864 120.300 -0.577 0.000 2.486 209 Y HA 0.290 4.841 4.550 0.001 0.000 0.348 209 Y C 0.966 176.751 175.900 -0.193 0.000 1.000 209 Y CA -0.208 57.647 58.100 -0.408 0.000 1.253 209 Y CB 1.096 39.261 38.460 -0.491 0.000 1.140 209 Y HN 0.529 nan 8.280 nan 0.000 0.526 210 V N 3.809 123.431 119.914 -0.486 0.000 3.541 210 V HA 0.467 4.588 4.120 0.002 0.000 0.267 210 V C 0.956 176.800 176.094 -0.418 0.000 1.213 210 V CA 0.727 62.821 62.300 -0.343 0.000 1.149 210 V CB -1.146 30.601 31.823 -0.127 0.000 0.822 210 V HN 1.252 nan 8.190 nan 0.000 0.462 211 G N 0.696 108.860 108.800 -1.060 0.000 2.660 211 G HA2 -0.201 3.761 3.960 0.002 0.000 0.215 211 G HA3 -0.201 3.761 3.960 0.002 0.000 0.215 211 G C -0.839 173.756 174.900 -0.507 0.000 1.345 211 G CA 0.020 44.653 45.100 -0.778 0.000 0.877 211 G HN 0.722 nan 8.290 nan 0.000 0.549 212 D N 0.502 120.628 120.400 -0.457 0.000 2.316 212 D HA 0.407 5.048 4.640 0.002 0.000 0.245 212 D C 1.844 177.587 176.300 -0.929 0.000 1.171 212 D CA -0.108 53.553 54.000 -0.564 0.000 0.856 212 D CB 0.459 40.999 40.800 -0.433 0.000 1.090 212 D HN 0.901 nan 8.370 nan 0.000 0.476 213 I N 1.313 121.395 120.570 -0.813 0.000 3.735 213 I HA 0.194 4.365 4.170 0.002 0.000 0.310 213 I C 1.421 177.232 176.117 -0.510 0.000 1.270 213 I CA -0.129 60.605 61.300 -0.943 0.000 1.207 213 I CB 0.183 37.955 38.000 -0.380 0.000 1.013 213 I HN 0.258 nan 8.210 nan 0.000 0.452 214 A N 1.161 123.756 122.820 -0.376 0.000 1.972 214 A HA -0.112 4.209 4.320 0.002 0.000 0.219 214 A C 2.033 179.557 177.584 -0.099 0.000 1.169 214 A CA 1.371 53.305 52.037 -0.171 0.000 0.635 214 A CB -0.249 18.681 19.000 -0.116 0.000 0.810 214 A HN 0.577 nan 8.150 nan 0.000 0.446 215 Q N -1.006 118.734 119.800 -0.099 0.000 2.155 215 Q HA 0.189 4.530 4.340 0.002 0.000 0.220 215 Q C -1.130 174.975 176.000 0.175 0.000 0.819 215 Q CA -0.256 55.563 55.803 0.028 0.000 1.032 215 Q CB 0.279 29.038 28.738 0.035 0.000 1.151 215 Q HN 0.634 nan 8.270 nan 0.000 0.487 216 Y N 1.440 121.715 120.300 -0.042 0.000 2.359 216 Y HA 0.129 4.680 4.550 0.003 0.000 0.330 216 Y C 1.326 177.207 175.900 -0.031 0.000 1.143 216 Y CA -1.424 56.652 58.100 -0.041 0.000 1.318 216 Y CB 0.354 38.785 38.460 -0.048 0.000 1.234 216 Y HN -0.048 nan 8.280 nan 0.000 0.522 217 S N 3.359 119.121 115.700 0.102 0.000 2.580 217 S HA 0.128 4.599 4.470 0.002 0.000 0.266 217 S C 1.268 175.893 174.600 0.041 0.000 1.354 217 S CA -0.616 57.611 58.200 0.044 0.000 1.008 217 S CB 0.803 64.006 63.200 0.004 0.000 0.898 217 S HN 0.732 nan 8.310 nan 0.000 0.555 218 R N 1.227 121.741 120.500 0.023 0.000 2.127 218 R HA -0.114 4.227 4.340 0.002 0.000 0.238 218 R C 1.998 178.306 176.300 0.014 0.000 1.134 218 R CA 1.543 57.654 56.100 0.018 0.000 0.975 218 R CB -0.585 29.719 30.300 0.007 0.000 0.865 218 R HN 0.687 nan 8.270 nan 0.000 0.447 219 N N 0.867 119.567 118.700 0.000 0.000 2.058 219 N HA -0.167 4.574 4.740 0.002 0.000 0.191 219 N C 1.987 177.487 175.510 -0.017 0.000 1.037 219 N CA 1.379 54.422 53.050 -0.012 0.000 0.848 219 N CB -0.218 38.253 38.487 -0.026 0.000 1.021 219 N HN 0.197 nan 8.380 nan 0.000 0.422 220 I N 1.847 122.394 120.570 -0.037 0.000 2.226 220 I HA -0.276 3.895 4.170 0.002 0.000 0.245 220 I C 2.500 178.623 176.117 0.010 0.000 1.100 220 I CA 1.139 62.394 61.300 -0.074 0.000 1.374 220 I CB -0.265 37.593 38.000 -0.238 0.000 1.057 220 I HN 0.131 nan 8.210 nan 0.000 0.413 221 Q N 0.044 119.882 119.800 0.063 0.000 2.077 221 Q HA -0.219 4.122 4.340 0.002 0.000 0.206 221 Q C 2.222 178.266 176.000 0.073 0.000 0.989 221 Q CA 2.359 58.218 55.803 0.092 0.000 0.853 221 Q CB -0.420 28.363 28.738 0.075 0.000 0.907 221 Q HN 0.475 nan 8.270 nan 0.000 0.418 222 T N 0.135 114.720 114.554 0.051 0.000 2.759 222 T HA -0.165 4.186 4.350 0.002 0.000 0.269 222 T C 1.754 176.507 174.700 0.087 0.000 1.042 222 T CA 1.224 63.359 62.100 0.059 0.000 1.140 222 T CB -0.633 68.256 68.868 0.034 0.000 0.864 222 T HN 0.594 nan 8.240 nan 0.000 0.455 223 G N 1.316 110.154 108.800 0.063 0.000 2.418 223 G HA2 -0.142 3.819 3.960 0.002 0.000 0.217 223 G HA3 -0.142 3.819 3.960 0.002 0.000 0.217 223 G C 1.511 176.493 174.900 0.136 0.000 1.158 223 G CA 0.526 45.678 45.100 0.087 0.000 0.771 223 G HN 0.505 nan 8.290 nan 0.000 0.545 224 I N 0.708 121.336 120.570 0.097 0.000 2.226 224 I HA -0.167 4.004 4.170 0.002 0.000 0.245 224 I C 2.977 179.154 176.117 0.100 0.000 1.100 224 I CA 1.417 62.772 61.300 0.092 0.000 1.374 224 I CB -0.617 37.446 38.000 0.106 0.000 1.057 224 I HN 0.080 nan 8.210 nan 0.000 0.413 225 T N 1.048 115.672 114.554 0.116 0.000 2.720 225 T HA -0.244 4.107 4.350 0.002 0.000 0.268 225 T C 1.683 176.439 174.700 0.094 0.000 1.037 225 T CA 1.708 63.872 62.100 0.107 0.000 1.144 225 T CB -0.458 68.472 68.868 0.104 0.000 0.864 225 T HN 0.302 nan 8.240 nan 0.000 0.444 226 F N 1.384 121.346 119.950 0.020 0.000 2.095 226 F HA -0.063 4.465 4.527 0.002 0.000 0.298 226 F C 1.959 177.763 175.800 0.007 0.000 1.104 226 F CA 1.035 59.041 58.000 0.010 0.000 1.232 226 F CB -0.438 38.563 39.000 0.001 0.000 0.987 226 F HN 0.102 nan 8.300 nan 0.000 0.475 227 I N -0.019 120.534 120.570 -0.028 0.000 2.179 227 I HA -0.320 3.851 4.170 0.002 0.000 0.242 227 I C 2.401 178.429 176.117 -0.148 0.000 1.088 227 I CA 1.453 62.688 61.300 -0.108 0.000 1.357 227 I CB -0.490 37.514 38.000 0.007 0.000 1.051 227 I HN 0.136 nan 8.210 nan 0.000 0.409 228 I N 0.718 121.244 120.570 -0.073 0.000 2.151 228 I HA -0.287 3.884 4.170 0.002 0.000 0.243 228 I C 2.453 178.516 176.117 -0.090 0.000 1.080 228 I CA 1.898 63.168 61.300 -0.050 0.000 1.339 228 I CB -0.755 37.267 38.000 0.037 0.000 1.039 228 I HN 0.294 nan 8.210 nan 0.000 0.409 229 G N -0.170 108.548 108.800 -0.136 0.000 2.679 229 G HA2 -0.120 3.841 3.960 0.002 0.000 0.212 229 G HA3 -0.120 3.841 3.960 0.002 0.000 0.212 229 G C 1.612 176.391 174.900 -0.201 0.000 1.137 229 G CA 0.351 45.364 45.100 -0.144 0.000 0.787 229 G HN 0.207 nan 8.290 nan 0.000 0.534 230 K N -0.031 120.204 120.400 -0.274 0.000 2.399 230 K HA 0.334 4.655 4.320 0.002 0.000 0.196 230 K C 2.572 179.084 176.600 -0.147 0.000 1.103 230 K CA 0.623 56.764 56.287 -0.244 0.000 0.986 230 K CB 0.286 32.559 32.500 -0.377 0.000 0.952 230 K HN 0.163 nan 8.250 nan 0.000 0.541 231 A N 1.811 124.555 122.820 -0.128 0.000 1.883 231 A HA -0.226 4.095 4.320 0.002 0.000 0.217 231 A C 2.128 179.676 177.584 -0.061 0.000 1.186 231 A CA 1.942 53.927 52.037 -0.086 0.000 0.624 231 A CB -0.388 18.564 19.000 -0.080 0.000 0.822 231 A HN 0.246 nan 8.150 nan 0.000 0.444 232 E N -0.598 119.569 120.200 -0.055 0.000 2.049 232 E HA -0.224 4.127 4.350 0.002 0.000 0.198 232 E C 2.231 178.812 176.600 -0.033 0.000 1.007 232 E CA 1.617 57.995 56.400 -0.037 0.000 0.809 232 E CB -0.160 29.521 29.700 -0.031 0.000 0.749 232 E HN 0.407 nan 8.360 nan 0.000 0.450 233 R N -0.534 119.942 120.500 -0.040 0.000 2.091 233 R HA -0.087 4.255 4.340 0.002 0.000 0.238 233 R C 2.140 178.423 176.300 -0.027 0.000 1.136 233 R CA 1.503 57.583 56.100 -0.033 0.000 0.959 233 R CB -0.812 29.463 30.300 -0.041 0.000 0.856 233 R HN 0.308 nan 8.270 nan 0.000 0.437 234 C N 0.295 119.575 119.300 -0.034 0.000 2.539 234 C HA 0.208 4.669 4.460 0.002 0.000 0.271 234 C C 0.142 175.122 174.990 -0.018 0.000 1.412 234 C CA -0.217 58.786 59.018 -0.025 0.000 1.729 234 C CB -1.282 26.438 27.740 -0.034 0.000 1.739 234 C HN 0.539 nan 8.230 nan 0.000 0.570 235 R N -0.840 119.650 120.500 -0.018 0.000 3.336 235 R HA -0.138 4.204 4.340 0.002 0.000 0.260 235 R C -0.779 175.517 176.300 -0.007 0.000 1.032 235 R CA 0.149 56.244 56.100 -0.009 0.000 0.693 235 R CB -2.294 28.006 30.300 0.000 0.000 1.134 235 R HN 0.417 nan 8.270 nan 0.000 0.433 236 V N 0.575 120.477 119.914 -0.020 0.000 2.628 236 V HA 0.424 4.546 4.120 0.002 0.000 0.306 236 V C 0.499 176.572 176.094 -0.035 0.000 1.045 236 V CA -0.840 61.445 62.300 -0.026 0.000 0.905 236 V CB 2.197 33.994 31.823 -0.043 0.000 0.997 236 V HN 0.277 nan 8.190 nan 0.000 0.436 237 R N 2.836 123.317 120.500 -0.032 0.000 2.294 237 R HA 0.663 5.004 4.340 0.002 0.000 0.319 237 R C -1.360 174.883 176.300 -0.094 0.000 0.984 237 R CA -0.403 55.666 56.100 -0.052 0.000 0.861 237 R CB 1.603 31.891 30.300 -0.021 0.000 1.104 237 R HN 0.556 nan 8.270 nan 0.000 0.451 238 V N 7.021 126.860 119.914 -0.125 0.000 2.406 238 V HA 0.319 4.440 4.120 0.002 0.000 0.272 238 V C 0.278 176.236 176.094 -0.227 0.000 1.043 238 V CA -0.314 61.888 62.300 -0.164 0.000 0.915 238 V CB 1.105 32.833 31.823 -0.158 0.000 0.988 238 V HN 0.675 nan 8.190 nan 0.000 0.466 239 I N 4.123 124.592 120.570 -0.168 0.000 2.474 239 I HA 0.827 4.998 4.170 0.002 0.000 0.294 239 I C 0.140 176.211 176.117 -0.077 0.000 1.005 239 I CA -0.533 60.688 61.300 -0.130 0.000 1.113 239 I CB 1.969 39.997 38.000 0.047 0.000 1.289 239 I HN 0.668 nan 8.210 nan 0.000 0.436 240 A N 4.010 126.708 122.820 -0.203 0.000 2.469 240 A HA 0.883 5.204 4.320 0.002 0.000 0.299 240 A C -0.810 176.784 177.584 0.017 0.000 1.098 240 A CA -0.477 51.482 52.037 -0.131 0.000 0.737 240 A CB 1.863 20.751 19.000 -0.187 0.000 1.312 240 A HN 0.614 nan 8.150 nan 0.000 0.414 241 S N -0.951 114.715 115.700 -0.057 0.000 2.648 241 S HA 0.732 5.203 4.470 0.002 0.000 0.305 241 S C -1.075 173.334 174.600 -0.318 0.000 1.094 241 S CA -0.512 57.559 58.200 -0.215 0.000 0.983 241 S CB 1.600 64.453 63.200 -0.579 0.000 1.101 241 S HN 1.232 nan 8.310 nan 0.000 0.514 242 c N 2.837 121.217 118.600 -0.367 0.000 2.705 242 c HA 0.702 5.273 4.570 0.002 0.000 0.369 242 c C -0.175 173.775 174.090 -0.234 0.000 1.069 242 c CA -0.563 55.608 56.329 -0.264 0.000 1.260 242 c CB 0.006 42.484 42.510 -0.054 0.000 1.764 242 c HN 0.979 nan 8.230 nan 0.000 0.469 243 S N 4.613 120.162 115.700 -0.252 0.000 2.608 243 S HA 0.917 5.388 4.470 0.002 0.000 0.291 243 S C -0.956 173.645 174.600 0.003 0.000 1.146 243 S CA -0.425 57.732 58.200 -0.070 0.000 1.043 243 S CB 1.334 64.559 63.200 0.041 0.000 1.037 243 S HN 1.133 nan 8.310 nan 0.000 0.520 244 Y N -1.163 119.205 120.300 0.115 0.000 2.588 244 Y HA 0.816 5.369 4.550 0.004 0.000 0.343 244 Y C -0.213 175.726 175.900 0.065 0.000 1.065 244 Y CA -1.660 56.478 58.100 0.063 0.000 1.038 244 Y CB 0.683 39.173 38.460 0.050 0.000 1.297 244 Y HN 0.879 nan 8.280 nan 0.000 0.467 245 A N 1.832 124.820 122.820 0.280 0.000 2.546 245 A HA 0.485 4.806 4.320 0.002 0.000 0.243 245 A C 0.669 178.390 177.584 0.228 0.000 1.063 245 A CA 0.033 52.178 52.037 0.181 0.000 0.757 245 A CB -0.769 18.303 19.000 0.120 0.000 0.991 245 A HN 1.410 nan 8.150 nan 0.000 0.503 246 A N 2.051 124.956 122.820 0.140 0.000 2.584 246 A HA 0.453 4.774 4.320 0.002 0.000 0.239 246 A C 1.551 179.200 177.584 0.110 0.000 1.043 246 A CA 0.944 53.055 52.037 0.123 0.000 0.756 246 A CB -0.672 18.367 19.000 0.065 0.000 0.963 246 A HN 2.800 nan 8.150 nan 0.000 0.511 247 G N 1.043 109.910 108.800 0.112 0.000 2.131 247 G HA2 0.074 4.035 3.960 0.002 0.000 0.201 247 G HA3 0.074 4.035 3.960 0.002 0.000 0.201 247 G C 0.634 175.567 174.900 0.056 0.000 1.000 247 G CA 0.824 45.967 45.100 0.071 0.000 0.680 247 G HN 2.342 nan 8.290 nan 0.000 0.514 248 S N 0.002 115.755 115.700 0.090 0.000 3.420 248 S HA -0.229 4.242 4.470 0.002 0.000 0.367 248 S C 1.301 175.831 174.600 -0.117 0.000 1.063 248 S CA 1.922 60.073 58.200 -0.082 0.000 1.073 248 S CB -1.739 61.389 63.200 -0.119 0.000 0.905 248 S HN 2.474 nan 8.310 nan 0.000 0.485 253 c N 1.359 119.958 118.600 -0.001 0.000 2.468 253 c HA 0.077 4.648 4.570 0.002 0.000 0.277 253 c C 2.664 176.710 174.090 -0.074 0.000 1.400 253 c CA 0.592 56.922 56.329 0.002 0.000 1.770 253 c CB -0.571 41.999 42.510 0.099 0.000 1.905 253 c HN 0.693 nan 8.230 nan 0.000 0.519 254 E N 1.315 121.467 120.200 -0.080 0.000 2.110 254 E HA -0.173 4.178 4.350 0.002 0.000 0.193 254 E C 2.007 178.502 176.600 -0.174 0.000 0.988 254 E CA 1.189 57.514 56.400 -0.125 0.000 0.804 254 E CB -0.305 29.349 29.700 -0.077 0.000 0.745 254 E HN 0.671 nan 8.360 nan 0.000 0.458 255 E N 0.180 120.307 120.200 -0.122 0.000 2.051 255 E HA -0.185 4.166 4.350 0.002 0.000 0.192 255 E C 1.975 178.483 176.600 -0.153 0.000 0.991 255 E CA 1.298 57.626 56.400 -0.120 0.000 0.799 255 E CB 0.076 29.732 29.700 -0.074 0.000 0.748 255 E HN 0.078 nan 8.360 nan 0.000 0.449 256 K N 0.037 120.354 120.400 -0.139 0.000 2.063 256 K HA -0.147 4.174 4.320 0.002 0.000 0.208 256 K C 2.138 178.583 176.600 -0.259 0.000 1.048 256 K CA 1.181 57.382 56.287 -0.143 0.000 0.928 256 K CB -0.059 32.383 32.500 -0.096 0.000 0.713 256 K HN 0.161 nan 8.250 nan 0.000 0.442 257 L N -0.077 120.899 121.223 -0.412 0.000 2.072 257 L HA -0.099 4.242 4.340 0.002 0.000 0.205 257 L C 2.502 178.565 176.870 -1.345 0.000 1.079 257 L CA 0.905 55.232 54.840 -0.854 0.000 0.752 257 L CB -0.515 41.015 42.059 -0.881 0.000 0.906 257 L HN 0.198 nan 8.230 nan 0.000 0.436 258 A N 0.385 122.654 122.820 -0.919 0.000 1.978 258 A HA -0.162 4.159 4.320 0.002 0.000 0.220 258 A C 2.303 179.698 177.584 -0.315 0.000 1.170 258 A CA 1.805 53.493 52.037 -0.582 0.000 0.636 258 A CB -1.112 17.738 19.000 -0.251 0.000 0.810 258 A HN 0.468 nan 8.150 nan 0.000 0.448 259 G N -1.060 107.582 108.800 -0.265 0.000 2.572 259 G HA2 0.087 4.048 3.960 0.002 0.000 0.216 259 G HA3 0.087 4.048 3.960 0.002 0.000 0.216 259 G C 1.331 176.181 174.900 -0.083 0.000 1.133 259 G CA 0.726 45.752 45.100 -0.124 0.000 0.791 259 G HN 0.445 nan 8.290 nan 0.000 0.538 260 L N -0.307 120.819 121.223 -0.163 0.000 2.513 260 L HA 0.347 4.688 4.340 0.002 0.000 0.222 260 L C 0.341 177.263 176.870 0.086 0.000 1.096 260 L CA -0.515 54.327 54.840 0.004 0.000 0.857 260 L CB -0.037 42.093 42.059 0.117 0.000 1.026 260 L HN -0.034 nan 8.230 nan 0.000 0.469 261 F N 0.546 120.363 119.950 -0.222 0.000 2.545 261 F HA 0.008 4.535 4.527 0.000 0.000 0.348 261 F C 1.523 177.291 175.800 -0.054 0.000 1.163 261 F CA -0.298 57.587 58.000 -0.193 0.000 1.331 261 F CB 0.339 39.211 39.000 -0.213 0.000 1.138 261 F HN -0.227 nan 8.300 nan 0.000 0.602 262 S N 1.208 117.002 115.700 0.156 0.000 2.552 262 S HA 0.140 4.611 4.470 0.002 0.000 0.246 262 S C -0.096 174.537 174.600 0.056 0.000 1.019 262 S CA -0.335 57.920 58.200 0.092 0.000 1.045 262 S CB -0.741 62.504 63.200 0.075 0.000 0.784 262 S HN 0.626 nan 8.310 nan 0.000 0.453 263 E N -0.785 119.456 120.200 0.069 0.000 2.439 263 E HA 0.433 4.784 4.350 0.002 0.000 0.279 263 E C -1.577 175.060 176.600 0.062 0.000 1.077 263 E CA -0.765 55.662 56.400 0.044 0.000 0.849 263 E CB 0.712 30.420 29.700 0.014 0.000 1.408 263 E HN -0.095 nan 8.360 nan 0.000 0.457 264 S N -0.119 115.606 115.700 0.041 0.000 2.521 264 S HA 0.622 5.093 4.470 0.002 0.000 0.295 264 S C -0.813 173.804 174.600 0.029 0.000 1.098 264 S CA -0.683 57.540 58.200 0.039 0.000 0.999 264 S CB 1.680 64.895 63.200 0.025 0.000 1.034 264 S HN 0.391 nan 8.310 nan 0.000 0.483 265 V N 3.119 123.052 119.914 0.032 0.000 2.448 265 V HA 0.555 4.676 4.120 0.002 0.000 0.295 265 V C -0.619 175.485 176.094 0.017 0.000 1.025 265 V CA -0.605 61.709 62.300 0.023 0.000 0.859 265 V CB 1.666 33.507 31.823 0.029 0.000 0.988 265 V HN 0.681 nan 8.190 nan 0.000 0.431 266 V N 5.794 125.714 119.914 0.011 0.000 2.448 266 V HA 0.524 4.645 4.120 0.002 0.000 0.295 266 V C -0.081 176.017 176.094 0.006 0.000 1.025 266 V CA -0.827 61.478 62.300 0.008 0.000 0.859 266 V CB 1.959 33.785 31.823 0.006 0.000 0.988 266 V HN 0.830 nan 8.190 nan 0.000 0.431 267 R N 4.883 125.386 120.500 0.005 0.000 2.229 267 R HA 0.592 4.933 4.340 0.002 0.000 0.332 267 R C -0.740 175.562 176.300 0.003 0.000 0.989 267 R CA -0.403 55.700 56.100 0.004 0.000 0.842 267 R CB 1.345 31.648 30.300 0.005 0.000 1.119 267 R HN 0.619 nan 8.270 nan 0.000 0.456 268 I N 5.555 126.127 120.570 0.003 0.000 2.337 268 I HA 0.204 4.375 4.170 0.002 0.000 0.291 268 I C -1.394 174.724 176.117 0.002 0.000 1.046 268 I CA -1.880 59.422 61.300 0.002 0.000 1.324 268 I CB 0.513 38.514 38.000 0.002 0.000 1.409 268 I HN 0.365 nan 8.210 nan 0.000 0.494 269 P HA 0.390 nan 4.420 nan 0.000 0.276 269 P C -2.610 174.690 177.300 0.001 0.000 1.252 269 P CA -1.484 61.616 63.100 0.001 0.000 0.802 269 P CB -0.381 31.319 31.700 0.000 0.000 1.035 270 P HA 0.087 nan 4.420 nan 0.000 0.266 270 P C -1.199 176.101 177.300 0.001 0.000 1.195 270 P CA 0.207 63.307 63.100 0.001 0.000 0.768 270 P CB 0.291 31.992 31.700 0.001 0.000 0.838 271 L N 0.000 121.223 121.223 0.001 0.000 2.949 271 L HA 0.000 4.341 4.340 0.002 0.000 0.249 271 L CA 0.000 54.840 54.840 0.001 0.000 0.813 271 L CB 0.000 42.059 42.059 0.001 0.000 0.961 271 L HN 0.000 nan 8.230 nan 0.000 0.502