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 3cnc_1_D DATA FIRST_RESID 158 DATA SEQUENCE IENNTLWTGA KPSANCVIKE GEDSPDCKLT LVLVKNGGLI NGYITLMGAS DATA SEQUENCE EYTNTLFKNN QVTIDVNLAF DNTGQIITYL SSLKSNLNFK DNQNMATGTI DATA SEQUENCE TSAKGFMPST TAYPFITYAT ETLNEDYIYG ECYYKSTNGT LFPLKVTVTL DATA SEQUENCE NRRMLASGMA YAMNFSWSLN AEEAPETTEV TLITSPFFFS YIREDD 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 158 I HA 0.000 nan 4.170 nan 0.000 0.288 158 I C 0.000 176.076 176.117 -0.068 0.000 1.063 158 I CA 0.000 61.293 61.300 -0.011 0.000 1.566 158 I CB 0.000 38.011 38.000 0.018 0.000 1.214 159 E N 4.751 124.896 120.200 -0.093 0.000 2.014 159 E HA 0.164 4.515 4.350 0.000 0.000 0.275 159 E C 0.517 177.017 176.600 -0.167 0.000 0.997 159 E CA -0.297 56.022 56.400 -0.136 0.000 0.804 159 E CB 0.551 30.162 29.700 -0.147 0.000 1.090 159 E HN 0.651 nan 8.360 nan 0.000 0.401 160 N N 2.856 121.384 118.700 -0.286 0.000 2.421 160 N HA -0.085 4.655 4.740 0.000 0.000 0.201 160 N C 0.528 175.963 175.510 -0.125 0.000 1.198 160 N CA -0.098 52.605 53.050 -0.578 0.000 0.838 160 N CB 0.132 37.996 38.487 -1.040 0.000 1.011 160 N HN 0.279 nan 8.380 nan 0.000 0.463 161 N N -0.389 118.316 118.700 0.008 0.000 2.280 161 N HA -0.020 4.720 4.740 0.000 0.000 0.192 161 N C -0.688 175.025 175.510 0.338 0.000 1.109 161 N CA 0.041 53.171 53.050 0.132 0.000 0.855 161 N CB 0.364 38.831 38.487 -0.033 0.000 0.974 161 N HN -0.024 nan 8.380 nan 0.000 0.482 162 T N 1.845 116.521 114.554 0.204 0.000 2.815 162 T HA 0.358 4.708 4.350 0.000 0.000 0.289 162 T C -1.089 173.524 174.700 -0.145 0.000 1.000 162 T CA -0.563 61.541 62.100 0.007 0.000 0.958 162 T CB 1.657 70.330 68.868 -0.324 0.000 0.944 162 T HN 0.054 nan 8.240 nan 0.000 0.442 163 L N 6.742 127.743 121.223 -0.369 0.000 2.276 163 L HA 0.817 5.157 4.340 0.000 0.000 0.286 163 L C -1.195 175.661 176.870 -0.022 0.000 1.024 163 L CA -0.270 54.261 54.840 -0.516 0.000 0.826 163 L CB 0.196 41.546 42.059 -1.182 0.000 1.211 163 L HN 0.753 nan 8.230 nan 0.000 0.422 164 W N 2.875 124.095 121.300 -0.133 0.000 3.018 164 W HA 0.580 5.240 4.660 0.000 0.000 0.382 164 W C 0.059 176.556 176.519 -0.035 0.000 1.161 164 W CA -0.408 56.911 57.345 -0.043 0.000 1.144 164 W CB 0.173 29.623 29.460 -0.016 0.000 1.499 164 W HN 0.438 nan 8.180 nan 0.000 0.596 165 T N -0.988 113.546 114.554 -0.035 0.000 3.060 165 T HA 0.474 4.824 4.350 0.000 0.000 0.249 165 T C 0.859 175.233 174.700 -0.543 0.000 1.079 165 T CA 0.579 62.558 62.100 -0.201 0.000 1.013 165 T CB -0.619 68.176 68.868 -0.121 0.000 0.975 165 T HN 1.941 nan 8.240 nan 0.000 0.518 166 G N 1.087 109.051 108.800 -1.394 0.000 2.721 166 G HA2 0.346 4.306 3.960 0.000 0.000 0.686 166 G HA3 0.346 4.306 3.960 0.000 0.000 0.686 166 G C -0.126 174.021 174.900 -1.254 0.000 1.236 166 G CA -0.709 43.367 45.100 -1.706 0.000 0.786 166 G HN 0.983 nan 8.290 nan 0.000 0.616 167 A N 1.952 124.045 122.820 -1.213 0.000 2.466 167 A HA 0.617 4.937 4.320 0.000 0.000 0.238 167 A C 1.311 178.711 177.584 -0.308 0.000 1.074 167 A CA 1.043 52.751 52.037 -0.549 0.000 0.774 167 A CB 0.136 18.972 19.000 -0.274 0.000 1.015 167 A HN 1.814 nan 8.150 nan 0.000 0.498 168 K N 0.014 120.312 120.400 -0.170 0.000 4.116 168 K HA -0.134 4.186 4.320 0.000 0.000 0.277 168 K C -2.092 174.433 176.600 -0.124 0.000 0.835 168 K CA 0.970 57.193 56.287 -0.106 0.000 0.740 168 K CB -1.707 30.753 32.500 -0.066 0.000 1.714 168 K HN 0.758 nan 8.250 nan 0.000 0.433 169 P HA 0.180 nan 4.420 nan 0.000 0.276 169 P C -0.079 177.169 177.300 -0.086 0.000 1.261 169 P CA -0.498 62.524 63.100 -0.129 0.000 0.800 169 P CB 0.750 32.362 31.700 -0.147 0.000 1.066 170 S N -0.531 115.124 115.700 -0.076 0.000 2.645 170 S HA 0.440 4.910 4.470 0.000 0.000 0.266 170 S C 0.243 174.808 174.600 -0.058 0.000 1.258 170 S CA -0.481 57.684 58.200 -0.058 0.000 0.990 170 S CB 0.299 63.470 63.200 -0.050 0.000 0.967 170 S HN 0.684 nan 8.310 nan 0.000 0.556 171 A N 2.095 124.885 122.820 -0.051 0.000 2.563 171 A HA 0.085 4.405 4.320 0.000 0.000 0.256 171 A C 0.843 178.397 177.584 -0.049 0.000 1.056 171 A CA 0.073 52.080 52.037 -0.051 0.000 0.775 171 A CB -0.634 18.339 19.000 -0.045 0.000 0.973 171 A HN 0.847 nan 8.150 nan 0.000 0.516 172 N N 0.580 119.249 118.700 -0.052 0.000 2.082 172 N HA 0.115 4.855 4.740 0.000 0.000 0.228 172 N C -0.362 175.122 175.510 -0.043 0.000 1.341 172 N CA 0.273 53.295 53.050 -0.047 0.000 0.873 172 N CB -0.137 38.319 38.487 -0.052 0.000 1.137 172 N HN 0.496 nan 8.380 nan 0.000 0.505 173 C N 0.694 119.966 119.300 -0.046 0.000 2.634 173 C HA 0.793 5.253 4.460 0.000 0.000 0.313 173 C C -0.872 174.092 174.990 -0.045 0.000 1.198 173 C CA -0.405 58.589 59.018 -0.041 0.000 1.605 173 C CB 1.212 28.928 27.740 -0.041 0.000 2.196 173 C HN 0.110 nan 8.230 nan 0.000 0.486 174 V N 7.220 127.111 119.914 -0.039 0.000 2.350 174 V HA 0.372 4.492 4.120 0.000 0.000 0.285 174 V C 0.282 176.351 176.094 -0.041 0.000 1.014 174 V CA -0.101 62.169 62.300 -0.049 0.000 0.831 174 V CB 1.124 32.917 31.823 -0.050 0.000 1.000 174 V HN 0.840 nan 8.190 nan 0.000 0.433 175 I N 3.019 123.561 120.570 -0.046 0.000 2.628 175 I HA 0.145 4.315 4.170 0.000 0.000 0.255 175 I C 1.487 177.574 176.117 -0.049 0.000 1.119 175 I CA 0.729 62.019 61.300 -0.017 0.000 1.448 175 I CB -0.013 37.993 38.000 0.009 0.000 1.133 175 I HN 0.494 nan 8.210 nan 0.000 0.438 176 K N 2.529 122.826 120.400 -0.171 0.000 2.451 176 K HA -0.037 4.283 4.320 0.000 0.000 0.280 176 K C -0.098 176.366 176.600 -0.228 0.000 1.020 176 K CA -0.157 55.899 56.287 -0.385 0.000 1.008 176 K CB 0.396 32.417 32.500 -0.799 0.000 0.917 176 K HN 0.042 nan 8.250 nan 0.000 0.478 177 E N 2.263 122.359 120.200 -0.173 0.000 2.568 177 E HA -0.095 4.255 4.350 0.000 0.000 0.262 177 E C 0.784 177.324 176.600 -0.099 0.000 0.961 177 E CA 1.187 57.531 56.400 -0.094 0.000 0.945 177 E CB 0.225 29.893 29.700 -0.054 0.000 0.924 177 E HN 0.927 nan 8.360 nan 0.000 0.467 178 G N 2.735 111.499 108.800 -0.061 0.000 2.361 178 G HA2 -0.285 3.675 3.960 0.000 0.000 0.294 178 G HA3 -0.285 3.675 3.960 0.000 0.000 0.294 178 G C 0.115 174.976 174.900 -0.064 0.000 1.004 178 G CA 0.624 45.693 45.100 -0.051 0.000 0.870 178 G HN 0.381 nan 8.290 nan 0.000 0.510 179 E N -0.725 119.426 120.200 -0.081 0.000 2.212 179 E HA 0.414 4.764 4.350 0.000 0.000 0.270 179 E C 0.459 177.025 176.600 -0.057 0.000 0.956 179 E CA -0.834 55.515 56.400 -0.085 0.000 0.825 179 E CB 1.231 30.853 29.700 -0.129 0.000 1.167 179 E HN 0.164 nan 8.360 nan 0.000 0.400 180 D N -0.218 120.153 120.400 -0.048 0.000 2.469 180 D HA -0.006 4.634 4.640 0.000 0.000 0.240 180 D C 0.211 176.490 176.300 -0.034 0.000 1.087 180 D CA 0.352 54.333 54.000 -0.032 0.000 0.876 180 D CB 0.643 41.430 40.800 -0.022 0.000 1.160 180 D HN 0.312 nan 8.370 nan 0.000 0.497 181 S N 1.548 117.222 115.700 -0.042 0.000 2.480 181 S HA 0.520 4.990 4.470 0.000 0.000 0.286 181 S C -2.719 171.853 174.600 -0.047 0.000 1.180 181 S CA -1.348 56.828 58.200 -0.040 0.000 1.075 181 S CB 1.882 65.060 63.200 -0.037 0.000 0.996 181 S HN -0.263 nan 8.310 nan 0.000 0.487 182 P HA 0.055 nan 4.420 nan 0.000 0.263 182 P C -0.251 177.019 177.300 -0.049 0.000 1.175 182 P CA 0.347 63.419 63.100 -0.046 0.000 0.761 182 P CB 0.293 31.968 31.700 -0.041 0.000 0.794 183 D N 0.326 120.694 120.400 -0.053 0.000 2.520 183 D HA 0.126 4.766 4.640 0.000 0.000 0.223 183 D C -0.141 176.129 176.300 -0.050 0.000 1.186 183 D CA -0.082 53.890 54.000 -0.046 0.000 0.821 183 D CB -0.541 40.232 40.800 -0.046 0.000 1.072 183 D HN 0.414 nan 8.370 nan 0.000 0.518 184 C N -1.054 118.208 119.300 -0.063 0.000 3.311 184 C HA 0.746 5.206 4.460 0.000 0.000 0.325 184 C C -1.453 173.488 174.990 -0.081 0.000 1.352 184 C CA -1.337 57.631 59.018 -0.084 0.000 1.308 184 C CB 1.529 29.201 27.740 -0.114 0.000 1.619 184 C HN -0.016 nan 8.230 nan 0.000 0.469 185 K N 1.263 121.608 120.400 -0.090 0.000 2.334 185 K HA 0.576 4.896 4.320 0.000 0.000 0.265 185 K C -1.030 175.521 176.600 -0.082 0.000 1.039 185 K CA -0.339 55.900 56.287 -0.079 0.000 0.920 185 K CB 1.428 33.886 32.500 -0.070 0.000 1.160 185 K HN 0.589 nan 8.250 nan 0.000 0.451 186 L N 2.943 124.125 121.223 -0.067 0.000 2.260 186 L HA 0.236 4.576 4.340 0.000 0.000 0.289 186 L C -0.699 176.160 176.870 -0.018 0.000 1.057 186 L CA 0.419 55.230 54.840 -0.047 0.000 0.811 186 L CB 1.097 43.139 42.059 -0.030 0.000 1.184 186 L HN 0.476 nan 8.230 nan 0.000 0.429 187 T N 6.804 121.373 114.554 0.025 0.000 2.753 187 T HA 0.519 4.869 4.350 0.000 0.000 0.297 187 T C -0.778 174.029 174.700 0.177 0.000 0.981 187 T CA -0.130 62.014 62.100 0.074 0.000 0.956 187 T CB 0.601 69.555 68.868 0.144 0.000 0.936 187 T HN 0.444 nan 8.240 nan 0.000 0.463 188 L N 5.652 126.972 121.223 0.161 0.000 2.376 188 L HA 0.678 5.018 4.340 0.000 0.000 0.275 188 L C -1.232 175.827 176.870 0.315 0.000 0.987 188 L CA -0.635 54.354 54.840 0.248 0.000 0.828 188 L CB 1.614 43.782 42.059 0.182 0.000 1.249 188 L HN 0.404 nan 8.230 nan 0.000 0.409 189 V N 6.503 126.646 119.914 0.381 0.000 2.407 189 V HA 0.483 4.603 4.120 0.000 0.000 0.291 189 V C -0.280 175.964 176.094 0.251 0.000 1.018 189 V CA -0.508 61.998 62.300 0.343 0.000 0.842 189 V CB 1.493 33.481 31.823 0.275 0.000 0.996 189 V HN 0.579 nan 8.190 nan 0.000 0.426 190 L N 5.678 127.031 121.223 0.218 0.000 2.294 190 L HA 0.621 4.961 4.340 0.000 0.000 0.283 190 L C -0.588 176.420 176.870 0.230 0.000 1.015 190 L CA -0.580 54.384 54.840 0.206 0.000 0.831 190 L CB 1.776 44.017 42.059 0.303 0.000 1.217 190 L HN 0.376 nan 8.230 nan 0.000 0.420 191 V N 3.159 123.139 119.914 0.111 0.000 2.483 191 V HA 0.311 4.432 4.120 0.000 0.000 0.295 191 V C 0.217 176.307 176.094 -0.006 0.000 1.035 191 V CA -0.929 61.430 62.300 0.099 0.000 0.896 191 V CB 2.050 33.862 31.823 -0.019 0.000 0.986 191 V HN 0.607 nan 8.190 nan 0.000 0.447 192 K N 3.276 123.646 120.400 -0.049 0.000 2.339 192 K HA 0.311 4.631 4.320 0.000 0.000 0.286 192 K C -0.352 176.146 176.600 -0.170 0.000 1.050 192 K CA -0.084 56.057 56.287 -0.243 0.000 0.956 192 K CB 0.296 32.554 32.500 -0.405 0.000 0.990 192 K HN 0.578 nan 8.250 nan 0.000 0.475 193 N N 2.313 120.908 118.700 -0.175 0.000 2.653 193 N HA 0.209 4.949 4.740 0.000 0.000 0.261 193 N C -0.188 175.246 175.510 -0.126 0.000 1.216 193 N CA 0.719 53.688 53.050 -0.136 0.000 0.784 193 N CB 0.941 39.352 38.487 -0.127 0.000 1.327 193 N HN 0.785 nan 8.380 nan 0.000 0.539 194 G N 2.168 110.898 108.800 -0.116 0.000 2.574 194 G HA2 -0.313 3.647 3.960 0.000 0.000 0.286 194 G HA3 -0.313 3.647 3.960 0.000 0.000 0.286 194 G C 0.942 175.779 174.900 -0.104 0.000 1.212 194 G CA 0.218 45.260 45.100 -0.097 0.000 0.979 194 G HN 0.799 nan 8.290 nan 0.000 0.557 195 G N -0.174 108.578 108.800 -0.079 0.000 2.848 195 G HA2 0.434 4.394 3.960 0.000 0.000 0.208 195 G HA3 0.434 4.394 3.960 0.000 0.000 0.208 195 G C 0.695 175.550 174.900 -0.075 0.000 1.152 195 G CA 0.993 46.052 45.100 -0.068 0.000 0.789 195 G HN 0.656 nan 8.290 nan 0.000 0.531 196 L N 0.210 121.367 121.223 -0.110 0.000 2.303 196 L HA 0.548 4.888 4.340 0.000 0.000 0.266 196 L C -0.587 176.124 176.870 -0.265 0.000 1.011 196 L CA -1.277 53.468 54.840 -0.157 0.000 0.818 196 L CB 2.066 44.052 42.059 -0.123 0.000 1.326 196 L HN -0.164 nan 8.230 nan 0.000 0.435 197 I N 1.548 121.845 120.570 -0.456 0.000 2.378 197 I HA 0.270 4.440 4.170 0.000 0.000 0.291 197 I C -0.537 175.295 176.117 -0.476 0.000 0.992 197 I CA -0.528 60.452 61.300 -0.533 0.000 1.154 197 I CB 1.385 38.799 38.000 -0.977 0.000 1.315 197 I HN 0.539 nan 8.210 nan 0.000 0.448 198 N N 3.840 122.356 118.700 -0.307 0.000 2.419 198 N HA 0.547 5.287 4.740 0.000 0.000 0.264 198 N C 0.162 175.472 175.510 -0.334 0.000 1.031 198 N CA -0.063 52.815 53.050 -0.286 0.000 0.951 198 N CB 1.592 39.972 38.487 -0.178 0.000 1.101 198 N HN 0.794 nan 8.380 nan 0.000 0.488 199 G N 0.897 109.315 108.800 -0.638 0.000 2.417 199 G HA2 0.516 4.476 3.960 0.000 0.000 0.334 199 G HA3 0.516 4.476 3.960 0.000 0.000 0.334 199 G C -1.729 173.037 174.900 -0.223 0.000 1.150 199 G CA -0.341 44.263 45.100 -0.828 0.000 0.923 199 G HN 0.528 nan 8.290 nan 0.000 0.485 200 Y N 1.049 121.388 120.300 0.066 0.000 2.401 200 Y HA 0.660 5.210 4.550 0.000 0.000 0.330 200 Y C -1.329 174.799 175.900 0.381 0.000 1.071 200 Y CA -1.093 57.197 58.100 0.318 0.000 1.049 200 Y CB 1.738 40.358 38.460 0.268 0.000 1.239 200 Y HN 0.599 nan 8.280 nan 0.000 0.437 201 I N 5.270 126.031 120.570 0.318 0.000 2.722 201 I HA 0.645 4.815 4.170 0.000 0.000 0.295 201 I C -1.603 174.592 176.117 0.130 0.000 1.161 201 I CA -0.185 61.274 61.300 0.264 0.000 1.032 201 I CB 2.446 40.524 38.000 0.130 0.000 1.244 201 I HN 0.738 nan 8.210 nan 0.000 0.421 202 T N 7.066 121.707 114.554 0.145 0.000 2.982 202 T HA 0.524 4.875 4.350 0.000 0.000 0.321 202 T C -1.648 173.036 174.700 -0.028 0.000 1.229 202 T CA -0.450 61.690 62.100 0.066 0.000 1.044 202 T CB 1.565 70.470 68.868 0.060 0.000 1.184 202 T HN 0.431 nan 8.240 nan 0.000 0.477 203 L N 3.895 125.001 121.223 -0.195 0.000 2.365 203 L HA 0.724 5.064 4.340 0.000 0.000 0.273 203 L C -0.830 175.896 176.870 -0.240 0.000 1.000 203 L CA -0.858 53.792 54.840 -0.317 0.000 0.819 203 L CB 1.895 43.532 42.059 -0.704 0.000 1.284 203 L HN 0.636 nan 8.230 nan 0.000 0.418 204 M N 3.217 122.708 119.600 -0.181 0.000 2.151 204 M HA 0.456 4.936 4.480 0.000 0.000 0.290 204 M C -0.159 176.053 176.300 -0.147 0.000 0.965 204 M CA -0.445 54.771 55.300 -0.140 0.000 0.930 204 M CB 1.693 34.246 32.600 -0.079 0.000 1.560 204 M HN 0.635 nan 8.290 nan 0.000 0.438 205 G N 2.850 111.548 108.800 -0.170 0.000 2.491 205 G HA2 0.477 4.438 3.960 0.000 0.000 0.238 205 G HA3 0.477 4.438 3.960 0.000 0.000 0.238 205 G C -0.035 174.806 174.900 -0.098 0.000 1.277 205 G CA 0.071 45.080 45.100 -0.152 0.000 0.851 205 G HN 0.937 nan 8.290 nan 0.000 0.573 206 A N 1.012 123.786 122.820 -0.076 0.000 2.806 206 A HA 0.669 4.989 4.320 0.000 0.000 0.266 206 A C 0.382 177.944 177.584 -0.037 0.000 0.926 206 A CA 0.430 52.435 52.037 -0.054 0.000 1.068 206 A CB -0.024 18.945 19.000 -0.052 0.000 1.189 206 A HN 1.852 nan 8.150 nan 0.000 0.481 207 S N -1.944 113.737 115.700 -0.031 0.000 2.615 207 S HA 0.380 4.850 4.470 0.000 0.000 0.268 207 S C 0.395 174.994 174.600 -0.002 0.000 1.146 207 S CA 0.151 58.347 58.200 -0.006 0.000 0.818 207 S CB 0.866 64.075 63.200 0.015 0.000 1.111 207 S HN 0.214 nan 8.310 nan 0.000 0.465 208 E N -0.140 120.069 120.200 0.015 0.000 2.072 208 E HA -0.135 4.215 4.350 0.000 0.000 0.191 208 E C 1.606 178.211 176.600 0.008 0.000 0.985 208 E CA 1.307 57.709 56.400 0.003 0.000 0.801 208 E CB -0.292 29.415 29.700 0.012 0.000 0.750 208 E HN 0.674 nan 8.360 nan 0.000 0.452 209 Y N 1.510 121.772 120.300 -0.063 0.000 2.097 209 Y HA -0.267 4.283 4.550 0.000 0.000 0.282 209 Y C 2.631 178.473 175.900 -0.096 0.000 1.152 209 Y CA 2.730 60.790 58.100 -0.066 0.000 1.136 209 Y CB -0.827 37.599 38.460 -0.057 0.000 0.975 209 Y HN 0.164 nan 8.280 nan 0.000 0.498 210 T N -1.687 112.926 114.554 0.099 0.000 2.821 210 T HA -0.140 4.210 4.350 0.000 0.000 0.267 210 T C 1.418 175.969 174.700 -0.249 0.000 1.046 210 T CA 1.453 63.504 62.100 -0.081 0.000 1.139 210 T CB -0.542 68.307 68.868 -0.031 0.000 0.871 210 T HN 0.324 nan 8.240 nan 0.000 0.454 211 N N 0.792 119.386 118.700 -0.176 0.000 2.434 211 N HA 0.128 4.868 4.740 0.000 0.000 0.196 211 N C 1.043 176.444 175.510 -0.182 0.000 1.183 211 N CA 0.442 53.379 53.050 -0.188 0.000 0.849 211 N CB 0.098 38.519 38.487 -0.111 0.000 0.992 211 N HN 0.468 nan 8.380 nan 0.000 0.460 212 T N -0.151 114.268 114.554 -0.224 0.000 2.959 212 T HA 0.281 4.631 4.350 0.000 0.000 0.254 212 T C 1.907 176.468 174.700 -0.232 0.000 1.003 212 T CA -0.312 61.670 62.100 -0.196 0.000 0.950 212 T CB 0.657 69.417 68.868 -0.180 0.000 1.090 212 T HN 0.039 nan 8.240 nan 0.000 0.503 213 L N 0.522 121.544 121.223 -0.336 0.000 2.051 213 L HA -0.071 4.269 4.340 0.000 0.000 0.214 213 L C 1.438 178.323 176.870 0.026 0.000 1.076 213 L CA 1.697 56.385 54.840 -0.253 0.000 0.758 213 L CB -0.582 41.290 42.059 -0.312 0.000 0.890 213 L HN 0.349 nan 8.230 nan 0.000 0.433 214 F N 0.037 119.802 119.950 -0.308 0.000 2.703 214 F HA -0.003 4.524 4.527 0.000 0.000 0.299 214 F C 1.585 177.248 175.800 -0.228 0.000 1.229 214 F CA -0.166 57.640 58.000 -0.324 0.000 1.430 214 F CB -0.091 38.594 39.000 -0.524 0.000 1.053 214 F HN 0.069 nan 8.300 nan 0.000 0.513 215 K N 0.114 120.510 120.400 -0.008 0.000 2.374 215 K HA 0.109 4.429 4.320 0.000 0.000 0.196 215 K C 0.055 176.628 176.600 -0.045 0.000 1.023 215 K CA 0.110 56.377 56.287 -0.034 0.000 1.103 215 K CB 0.174 32.648 32.500 -0.043 0.000 0.848 215 K HN 0.245 nan 8.250 nan 0.000 0.528 216 N N 0.775 119.442 118.700 -0.056 0.000 2.402 216 N HA 0.087 4.827 4.740 0.000 0.000 0.294 216 N C 0.142 175.589 175.510 -0.104 0.000 1.203 216 N CA -0.361 52.651 53.050 -0.063 0.000 0.838 216 N CB 1.232 39.688 38.487 -0.053 0.000 1.306 216 N HN 0.163 nan 8.380 nan 0.000 0.510 217 N N -0.881 117.769 118.700 -0.082 0.000 2.325 217 N HA -0.022 4.718 4.740 0.000 0.000 0.182 217 N C -0.536 174.911 175.510 -0.104 0.000 1.088 217 N CA 0.149 53.143 53.050 -0.093 0.000 0.879 217 N CB 0.633 39.100 38.487 -0.033 0.000 0.983 217 N HN 0.398 nan 8.380 nan 0.000 0.471 218 Q N 1.456 121.205 119.800 -0.086 0.000 2.337 218 Q HA 0.463 4.803 4.340 0.000 0.000 0.264 218 Q C -1.657 174.310 176.000 -0.054 0.000 1.007 218 Q CA -0.610 55.151 55.803 -0.069 0.000 0.727 218 Q CB 2.841 31.557 28.738 -0.038 0.000 1.256 218 Q HN 0.020 nan 8.270 nan 0.000 0.467 219 V N 1.272 121.152 119.914 -0.058 0.000 2.888 219 V HA 0.562 4.682 4.120 0.000 0.000 0.309 219 V C -0.493 175.634 176.094 0.055 0.000 1.114 219 V CA -0.640 61.668 62.300 0.013 0.000 0.940 219 V CB 2.500 34.374 31.823 0.085 0.000 1.021 219 V HN 0.667 nan 8.190 nan 0.000 0.426 220 T N 5.036 119.637 114.554 0.078 0.000 2.847 220 T HA 0.631 4.981 4.350 0.000 0.000 0.291 220 T C -0.538 174.241 174.700 0.131 0.000 0.998 220 T CA -0.114 62.047 62.100 0.102 0.000 0.967 220 T CB 0.751 69.658 68.868 0.065 0.000 0.954 220 T HN 0.413 nan 8.240 nan 0.000 0.441 221 I N 3.387 124.073 120.570 0.192 0.000 2.336 221 I HA 0.387 4.557 4.170 0.000 0.000 0.292 221 I C -0.371 175.919 176.117 0.288 0.000 0.991 221 I CA -0.689 60.730 61.300 0.198 0.000 1.227 221 I CB 1.227 39.305 38.000 0.130 0.000 1.366 221 I HN 0.438 nan 8.210 nan 0.000 0.466 222 D N 6.293 126.818 120.400 0.208 0.000 2.391 222 D HA 0.387 5.027 4.640 0.000 0.000 0.245 222 D C -0.763 175.661 176.300 0.208 0.000 1.069 222 D CA -0.203 53.919 54.000 0.203 0.000 0.831 222 D CB 2.940 43.806 40.800 0.111 0.000 1.204 222 D HN 0.049 nan 8.370 nan 0.000 0.503 223 V N 3.819 123.909 119.914 0.293 0.000 2.378 223 V HA 0.281 4.401 4.120 0.000 0.000 0.288 223 V C -0.328 175.897 176.094 0.219 0.000 1.016 223 V CA -0.829 61.626 62.300 0.259 0.000 0.840 223 V CB 1.347 33.392 31.823 0.369 0.000 0.994 223 V HN 0.376 nan 8.190 nan 0.000 0.431 224 N N 5.367 124.134 118.700 0.112 0.000 2.400 224 N HA 0.624 5.364 4.740 0.000 0.000 0.288 224 N C -1.212 174.305 175.510 0.011 0.000 1.024 224 N CA -0.527 52.557 53.050 0.057 0.000 0.894 224 N CB 2.564 41.058 38.487 0.012 0.000 1.173 224 N HN 0.306 nan 8.380 nan 0.000 0.487 225 L N 1.490 122.713 121.223 0.001 0.000 2.333 225 L HA 0.671 5.011 4.340 0.000 0.000 0.280 225 L C -0.135 176.600 176.870 -0.226 0.000 1.004 225 L CA -0.919 53.823 54.840 -0.164 0.000 0.820 225 L CB 1.486 43.483 42.059 -0.104 0.000 1.247 225 L HN 0.626 nan 8.230 nan 0.000 0.416 226 A N 3.504 126.103 122.820 -0.368 0.000 2.343 226 A HA 0.894 5.214 4.320 0.000 0.000 0.308 226 A C -1.236 176.185 177.584 -0.272 0.000 1.092 226 A CA -0.328 51.606 52.037 -0.172 0.000 0.751 226 A CB 0.582 19.512 19.000 -0.118 0.000 1.203 226 A HN 0.395 nan 8.150 nan 0.000 0.452 227 F N 0.790 120.815 119.950 0.125 0.000 2.575 227 F HA 0.569 5.096 4.527 0.000 0.000 0.330 227 F C 0.446 176.352 175.800 0.177 0.000 1.056 227 F CA -1.079 57.007 58.000 0.143 0.000 0.964 227 F CB 1.200 40.306 39.000 0.176 0.000 1.258 227 F HN 0.673 nan 8.300 nan 0.000 0.484 228 D N -1.187 119.432 120.400 0.365 0.000 2.451 228 D HA 0.114 4.754 4.640 0.000 0.000 0.259 228 D C 0.639 177.139 176.300 0.334 0.000 1.201 228 D CA -0.699 53.455 54.000 0.258 0.000 1.028 228 D CB -0.042 40.861 40.800 0.173 0.000 1.095 228 D HN 0.671 nan 8.370 nan 0.000 0.539 229 N N -1.727 117.118 118.700 0.242 0.000 2.588 229 N HA -0.192 4.548 4.740 0.000 0.000 0.190 229 N C 0.526 176.198 175.510 0.270 0.000 1.094 229 N CA 1.092 54.310 53.050 0.280 0.000 0.921 229 N CB -0.508 38.071 38.487 0.154 0.000 0.959 229 N HN 0.551 nan 8.380 nan 0.000 0.448 230 T N -4.893 109.788 114.554 0.211 0.000 3.085 230 T HA 0.413 4.763 4.350 0.000 0.000 0.264 230 T C 1.151 175.919 174.700 0.114 0.000 1.019 230 T CA 0.057 62.245 62.100 0.147 0.000 0.910 230 T CB 0.422 69.364 68.868 0.124 0.000 1.059 230 T HN 0.296 nan 8.240 nan 0.000 0.542 231 G N 1.949 110.823 108.800 0.123 0.000 2.198 231 G HA2 -0.205 3.755 3.960 0.000 0.000 0.257 231 G HA3 -0.205 3.755 3.960 0.000 0.000 0.257 231 G C -0.298 174.739 174.900 0.228 0.000 1.042 231 G CA -0.262 44.847 45.100 0.015 0.000 0.791 231 G HN 0.651 nan 8.290 nan 0.000 0.502 232 Q N -0.204 119.777 119.800 0.302 0.000 2.245 232 Q HA 0.482 4.822 4.340 0.000 0.000 0.256 232 Q C 0.773 176.939 176.000 0.278 0.000 0.942 232 Q CA -0.964 54.993 55.803 0.257 0.000 0.896 232 Q CB 1.804 30.625 28.738 0.138 0.000 1.272 232 Q HN 0.273 nan 8.270 nan 0.000 0.442 233 I N 2.730 123.377 120.570 0.128 0.000 2.683 233 I HA -0.033 4.138 4.170 0.000 0.000 0.286 233 I C 0.636 176.708 176.117 -0.075 0.000 1.175 233 I CA 0.433 61.655 61.300 -0.131 0.000 1.429 233 I CB -0.102 37.809 38.000 -0.148 0.000 1.371 233 I HN 0.511 nan 8.210 nan 0.000 0.569 234 I N 6.744 127.230 120.570 -0.140 0.000 2.316 234 I HA 0.015 4.185 4.170 0.000 0.000 0.286 234 I C 1.691 177.704 176.117 -0.174 0.000 1.107 234 I CA -0.207 61.023 61.300 -0.118 0.000 1.219 234 I CB 0.651 38.538 38.000 -0.189 0.000 1.455 234 I HN 0.693 nan 8.210 nan 0.000 0.498 235 T N 2.133 116.646 114.554 -0.068 0.000 2.760 235 T HA -0.313 4.037 4.350 0.000 0.000 0.269 235 T C 1.691 176.382 174.700 -0.015 0.000 1.047 235 T CA 1.677 63.751 62.100 -0.044 0.000 1.139 235 T CB -0.573 68.298 68.868 0.005 0.000 0.855 235 T HN 0.670 nan 8.240 nan 0.000 0.471 236 Y N 1.142 121.425 120.300 -0.029 0.000 2.616 236 Y HA 0.435 4.985 4.550 0.000 0.000 0.296 236 Y C 1.538 177.424 175.900 -0.024 0.000 1.154 236 Y CA -0.098 57.987 58.100 -0.024 0.000 1.325 236 Y CB -0.443 38.007 38.460 -0.017 0.000 1.007 236 Y HN 0.249 nan 8.280 nan 0.000 0.542 237 L N -0.399 120.536 121.223 -0.480 0.000 2.858 237 L HA 0.326 4.666 4.340 0.000 0.000 0.251 237 L C 0.209 176.951 176.870 -0.213 0.000 1.149 237 L CA -0.156 54.440 54.840 -0.405 0.000 0.955 237 L CB 0.327 42.043 42.059 -0.571 0.000 1.289 237 L HN -0.022 nan 8.230 nan 0.000 0.542 238 S N -1.685 113.912 115.700 -0.171 0.000 2.689 238 S HA 0.366 4.836 4.470 0.000 0.000 0.306 238 S C 0.871 175.429 174.600 -0.069 0.000 1.104 238 S CA -0.563 57.561 58.200 -0.126 0.000 0.973 238 S CB 2.191 65.287 63.200 -0.174 0.000 1.121 238 S HN -0.069 nan 8.310 nan 0.000 0.523 239 S N 0.292 115.965 115.700 -0.044 0.000 2.421 239 S HA 0.112 4.582 4.470 0.000 0.000 0.224 239 S C 0.500 175.084 174.600 -0.027 0.000 1.035 239 S CA 0.095 58.283 58.200 -0.019 0.000 0.953 239 S CB -0.193 63.018 63.200 0.019 0.000 0.810 239 S HN 0.495 nan 8.310 nan 0.000 0.497 240 L N 2.883 124.084 121.223 -0.037 0.000 2.360 240 L HA 0.243 4.583 4.340 0.000 0.000 0.276 240 L C 0.563 177.403 176.870 -0.050 0.000 1.121 240 L CA 0.406 55.222 54.840 -0.040 0.000 0.845 240 L CB 0.411 42.444 42.059 -0.044 0.000 1.143 240 L HN -0.196 nan 8.230 nan 0.000 0.452 241 K N 2.559 122.936 120.400 -0.038 0.000 2.372 241 K HA 0.234 4.554 4.320 0.000 0.000 0.200 241 K C -0.261 176.323 176.600 -0.026 0.000 1.022 241 K CA 0.243 56.512 56.287 -0.030 0.000 1.125 241 K CB 0.037 32.523 32.500 -0.024 0.000 0.855 241 K HN 0.697 nan 8.250 nan 0.000 0.524 242 S N 0.325 116.007 115.700 -0.031 0.000 2.672 242 S HA 0.297 4.767 4.470 0.000 0.000 0.291 242 S C -0.445 174.139 174.600 -0.026 0.000 1.145 242 S CA -1.070 57.115 58.200 -0.026 0.000 1.013 242 S CB 1.585 64.768 63.200 -0.029 0.000 1.017 242 S HN 0.073 nan 8.310 nan 0.000 0.487 243 N N 2.354 121.042 118.700 -0.020 0.000 2.292 243 N HA 0.080 4.820 4.740 0.000 0.000 0.242 243 N C -0.236 175.265 175.510 -0.015 0.000 1.243 243 N CA 0.169 53.211 53.050 -0.014 0.000 0.851 243 N CB 0.019 38.502 38.487 -0.007 0.000 1.093 243 N HN 0.712 nan 8.380 nan 0.000 0.450 244 L N 1.752 122.976 121.223 0.001 0.000 2.468 244 L HA 0.382 4.722 4.340 0.000 0.000 0.254 244 L C 0.891 177.701 176.870 -0.099 0.000 1.171 244 L CA -0.378 54.458 54.840 -0.006 0.000 0.809 244 L CB 0.476 42.562 42.059 0.044 0.000 1.155 244 L HN 0.650 nan 8.230 nan 0.000 0.473 245 N N -0.971 117.668 118.700 -0.102 0.000 3.106 245 N HA 0.390 5.130 4.740 0.000 0.000 0.253 245 N C -1.196 174.182 175.510 -0.220 0.000 1.506 245 N CA -0.601 52.278 53.050 -0.286 0.000 0.876 245 N CB 1.272 39.679 38.487 -0.133 0.000 1.452 245 N HN 0.209 nan 8.380 nan 0.000 0.542 246 F N 1.245 121.200 119.950 0.007 0.000 2.435 246 F HA 0.231 4.758 4.527 0.000 0.000 0.316 246 F C 1.518 177.276 175.800 -0.071 0.000 1.220 246 F CA -0.279 57.670 58.000 -0.086 0.000 1.241 246 F CB 0.502 39.461 39.000 -0.069 0.000 1.234 246 F HN 0.189 nan 8.300 nan 0.000 0.569 247 K N 1.299 121.629 120.400 -0.117 0.000 2.322 247 K HA 0.056 4.376 4.320 0.000 0.000 0.283 247 K C -1.211 175.399 176.600 0.017 0.000 1.042 247 K CA -0.244 55.858 56.287 -0.309 0.000 0.958 247 K CB 0.500 32.551 32.500 -0.749 0.000 0.984 247 K HN 0.572 nan 8.250 nan 0.000 0.473 248 D N 4.089 124.593 120.400 0.174 0.000 2.429 248 D HA 0.226 4.866 4.640 0.000 0.000 0.255 248 D C -0.531 175.870 176.300 0.169 0.000 1.257 248 D CA -0.130 53.953 54.000 0.139 0.000 0.890 248 D CB -0.243 40.647 40.800 0.149 0.000 1.267 248 D HN 0.989 nan 8.370 nan 0.000 0.521 249 N N 0.921 119.693 118.700 0.119 0.000 1.584 249 N HA -0.269 4.471 4.740 0.000 0.000 0.165 249 N C 0.322 175.998 175.510 0.275 0.000 0.759 249 N CA 1.142 54.271 53.050 0.132 0.000 1.144 249 N CB -0.527 38.021 38.487 0.101 0.000 1.365 249 N HN 0.327 nan 8.380 nan 0.000 0.454 250 Q N 1.332 121.283 119.800 0.252 0.000 2.319 250 Q HA 0.278 4.618 4.340 0.000 0.000 0.202 250 Q C -0.448 175.664 176.000 0.187 0.000 0.896 250 Q CA 0.575 56.549 55.803 0.285 0.000 0.942 250 Q CB 0.105 28.909 28.738 0.109 0.000 1.083 250 Q HN 0.357 nan 8.270 nan 0.000 0.510 251 N N 0.017 118.873 118.700 0.261 0.000 2.592 251 N HA 0.411 5.151 4.740 0.000 0.000 0.292 251 N C -0.027 175.698 175.510 0.359 0.000 1.260 251 N CA -0.560 52.572 53.050 0.136 0.000 0.910 251 N CB 0.977 39.512 38.487 0.081 0.000 1.257 251 N HN -0.020 nan 8.380 nan 0.000 0.569 252 M N 0.980 120.694 119.600 0.189 0.000 2.250 252 M HA 0.303 4.783 4.480 0.000 0.000 0.344 252 M C 0.531 176.951 176.300 0.200 0.000 1.150 252 M CA -0.456 55.009 55.300 0.276 0.000 1.147 252 M CB 0.871 33.526 32.600 0.091 0.000 1.498 252 M HN 0.548 nan 8.290 nan 0.000 0.461 253 A N 1.894 124.832 122.820 0.196 0.000 2.386 253 A HA 0.365 4.685 4.320 0.000 0.000 0.248 253 A C -0.012 177.629 177.584 0.095 0.000 1.082 253 A CA -0.141 51.988 52.037 0.152 0.000 0.789 253 A CB 0.138 19.262 19.000 0.206 0.000 1.025 253 A HN 0.768 nan 8.150 nan 0.000 0.490 254 T N 0.745 115.349 114.554 0.083 0.000 2.837 254 T HA 0.649 4.999 4.350 0.000 0.000 0.285 254 T C 0.250 174.989 174.700 0.064 0.000 0.984 254 T CA 0.844 62.978 62.100 0.058 0.000 1.049 254 T CB 1.040 69.937 68.868 0.048 0.000 0.947 254 T HN 1.988 nan 8.240 nan 0.000 0.472 255 G N 2.035 110.866 108.800 0.051 0.000 2.453 255 G HA2 0.093 4.053 3.960 0.000 0.000 0.665 255 G HA3 0.093 4.053 3.960 0.000 0.000 0.665 255 G C -0.429 174.503 174.900 0.055 0.000 1.411 255 G CA -1.196 43.940 45.100 0.059 0.000 0.889 255 G HN 0.727 nan 8.290 nan 0.000 0.651 256 T N 1.240 115.826 114.554 0.054 0.000 2.932 256 T HA 0.409 4.759 4.350 0.000 0.000 0.312 256 T C 0.965 175.710 174.700 0.074 0.000 1.071 256 T CA 0.472 62.602 62.100 0.051 0.000 1.128 256 T CB 0.423 69.322 68.868 0.051 0.000 0.984 256 T HN 0.517 nan 8.240 nan 0.000 0.549 257 I N 2.384 122.985 120.570 0.052 0.000 2.354 257 I HA 0.218 4.388 4.170 0.000 0.000 0.292 257 I C 0.376 176.557 176.117 0.107 0.000 0.989 257 I CA -0.612 60.734 61.300 0.077 0.000 1.188 257 I CB 1.509 39.473 38.000 -0.060 0.000 1.342 257 I HN 0.519 nan 8.210 nan 0.000 0.457 258 T N 4.570 119.219 114.554 0.158 0.000 2.891 258 T HA 0.217 4.567 4.350 0.000 0.000 0.315 258 T C -0.031 174.762 174.700 0.156 0.000 1.054 258 T CA -0.088 62.089 62.100 0.129 0.000 0.958 258 T CB 0.236 69.171 68.868 0.112 0.000 1.008 258 T HN 0.744 nan 8.240 nan 0.000 0.521 259 S N 1.925 117.706 115.700 0.135 0.000 3.223 259 S HA -0.110 4.360 4.470 0.000 0.000 0.856 259 S C 0.497 175.222 174.600 0.210 0.000 1.073 259 S CA 0.198 58.484 58.200 0.143 0.000 1.177 259 S CB -0.616 62.657 63.200 0.122 0.000 0.847 259 S HN 1.163 nan 8.310 nan 0.000 0.266 260 A N 4.810 127.740 122.820 0.183 0.000 2.594 260 A HA 0.376 4.696 4.320 0.000 0.000 0.292 260 A C 1.227 178.935 177.584 0.206 0.000 1.026 260 A CA 0.649 52.865 52.037 0.298 0.000 0.983 260 A CB 0.019 19.082 19.000 0.105 0.000 1.233 260 A HN 0.854 nan 8.150 nan 0.000 0.519 261 K N 0.374 120.823 120.400 0.081 0.000 2.074 261 K HA -0.164 4.156 4.320 0.000 0.000 0.209 261 K C 1.803 178.345 176.600 -0.097 0.000 1.048 261 K CA 1.874 58.117 56.287 -0.074 0.000 0.926 261 K CB -0.387 32.114 32.500 0.002 0.000 0.713 261 K HN 0.437 nan 8.250 nan 0.000 0.444 262 G N -0.265 108.519 108.800 -0.027 0.000 2.501 262 G HA2 -0.198 3.762 3.960 0.000 0.000 0.220 262 G HA3 -0.198 3.762 3.960 0.000 0.000 0.220 262 G C 0.913 175.660 174.900 -0.255 0.000 1.114 262 G CA 0.455 45.465 45.100 -0.149 0.000 0.757 262 G HN 0.302 nan 8.290 nan 0.000 0.559 263 F N 0.008 119.914 119.950 -0.073 0.000 2.727 263 F HA 0.403 4.930 4.527 0.000 0.000 0.302 263 F C 1.475 177.238 175.800 -0.061 0.000 1.097 263 F CA -0.210 57.763 58.000 -0.045 0.000 1.330 263 F CB 0.128 39.117 39.000 -0.017 0.000 1.084 263 F HN -0.052 nan 8.300 nan 0.000 0.578 264 M N 0.788 120.332 119.600 -0.093 0.000 2.202 264 M HA 0.237 4.717 4.480 0.000 0.000 0.316 264 M C -2.383 173.925 176.300 0.014 0.000 1.138 264 M CA -2.267 52.850 55.300 -0.305 0.000 1.151 264 M CB -0.266 31.732 32.600 -1.004 0.000 1.422 264 M HN -0.297 nan 8.290 nan 0.000 0.471 265 P HA 0.083 nan 4.420 nan 0.000 0.282 265 P C -0.361 177.100 177.300 0.268 0.000 1.262 265 P CA -0.168 62.951 63.100 0.032 0.000 0.773 265 P CB 0.523 32.028 31.700 -0.326 0.000 0.879 266 S N 2.565 118.480 115.700 0.359 0.000 2.626 266 S HA -0.023 4.447 4.470 0.000 0.000 0.303 266 S C 1.403 176.128 174.600 0.207 0.000 1.256 266 S CA 0.438 58.784 58.200 0.244 0.000 1.069 266 S CB -0.351 62.919 63.200 0.115 0.000 0.807 266 S HN 0.588 nan 8.310 nan 0.000 0.500 267 T N 2.118 116.789 114.554 0.194 0.000 3.113 267 T HA 0.015 4.365 4.350 0.000 0.000 0.256 267 T C 1.533 176.262 174.700 0.049 0.000 1.131 267 T CA 0.954 63.132 62.100 0.129 0.000 1.074 267 T CB -0.272 68.697 68.868 0.168 0.000 0.944 267 T HN 0.598 nan 8.240 nan 0.000 0.516 268 T N 1.569 116.130 114.554 0.013 0.000 2.939 268 T HA 0.345 4.695 4.350 0.000 0.000 0.254 268 T C 2.464 177.087 174.700 -0.129 0.000 1.041 268 T CA 0.736 62.816 62.100 -0.034 0.000 1.142 268 T CB -0.460 68.392 68.868 -0.026 0.000 0.874 268 T HN 0.528 nan 8.240 nan 0.000 0.452 269 A N 0.800 123.461 122.820 -0.265 0.000 1.872 269 A HA 0.103 4.423 4.320 0.000 0.000 0.214 269 A C 0.336 177.528 177.584 -0.652 0.000 1.187 269 A CA 0.796 52.482 52.037 -0.584 0.000 0.614 269 A CB -0.471 17.925 19.000 -1.008 0.000 0.826 269 A HN 0.614 nan 8.150 nan 0.000 0.442 270 Y N -0.017 120.245 120.300 -0.063 0.000 2.805 270 Y HA 0.421 4.971 4.550 0.000 0.000 0.339 270 Y C -2.709 173.067 175.900 -0.207 0.000 1.012 270 Y CA -3.003 55.007 58.100 -0.149 0.000 1.262 270 Y CB 0.415 38.750 38.460 -0.207 0.000 1.100 270 Y HN 0.131 nan 8.280 nan 0.000 0.559 271 P HA 0.065 nan 4.420 nan 0.000 0.274 271 P C -0.660 176.541 177.300 -0.166 0.000 1.260 271 P CA -0.056 63.013 63.100 -0.053 0.000 0.793 271 P CB 0.828 32.534 31.700 0.010 0.000 1.048 272 F N -0.567 119.365 119.950 -0.030 0.000 2.425 272 F HA 0.379 4.906 4.527 0.000 0.000 0.331 272 F C 0.924 176.691 175.800 -0.055 0.000 1.085 272 F CA -0.757 57.211 58.000 -0.052 0.000 1.028 272 F CB 0.570 39.535 39.000 -0.058 0.000 1.177 272 F HN 0.105 nan 8.300 nan 0.000 0.487 273 I N 1.940 122.589 120.570 0.133 0.000 2.906 273 I HA -0.162 4.008 4.170 0.000 0.000 0.301 273 I C 1.204 177.339 176.117 0.031 0.000 1.221 273 I CA 1.023 62.326 61.300 0.005 0.000 1.435 273 I CB 0.528 38.512 38.000 -0.026 0.000 1.345 273 I HN 0.718 nan 8.210 nan 0.000 0.558 274 T N 5.504 120.061 114.554 0.005 0.000 2.959 274 T HA 0.172 4.522 4.350 0.000 0.000 0.254 274 T C -0.505 174.299 174.700 0.173 0.000 1.003 274 T CA -0.044 62.117 62.100 0.102 0.000 0.950 274 T CB 0.113 69.080 68.868 0.166 0.000 1.090 274 T HN 0.498 nan 8.240 nan 0.000 0.503 275 Y N -1.818 118.501 120.300 0.031 0.000 2.513 275 Y HA 0.788 5.338 4.550 0.000 0.000 0.340 275 Y C 0.924 176.840 175.900 0.026 0.000 1.055 275 Y CA -1.352 56.763 58.100 0.024 0.000 1.020 275 Y CB 0.652 39.124 38.460 0.021 0.000 1.301 275 Y HN -0.087 nan 8.280 nan 0.000 0.453 276 A N 1.583 124.464 122.820 0.101 0.000 1.861 276 A HA -0.360 3.961 4.320 0.000 0.000 0.248 276 A C 1.702 179.268 177.584 -0.030 0.000 2.075 276 A CA 3.112 55.173 52.037 0.039 0.000 0.818 276 A CB -1.614 17.438 19.000 0.087 0.000 0.844 276 A HN 1.063 nan 8.150 nan 0.000 0.498 277 T N -0.007 114.562 114.554 0.024 0.000 3.268 277 T HA 0.300 4.650 4.350 0.000 0.000 0.244 277 T C 0.119 174.744 174.700 -0.125 0.000 0.915 277 T CA 0.119 62.215 62.100 -0.007 0.000 0.935 277 T CB -0.736 68.181 68.868 0.081 0.000 1.110 277 T HN 0.525 nan 8.240 nan 0.000 0.573 278 E N 0.502 120.440 120.200 -0.436 0.000 2.259 278 E HA 0.203 4.553 4.350 0.000 0.000 0.281 278 E C 1.336 177.813 176.600 -0.205 0.000 1.027 278 E CA -0.212 55.840 56.400 -0.580 0.000 0.838 278 E CB 1.035 30.077 29.700 -1.097 0.000 1.066 278 E HN 0.520 nan 8.360 nan 0.000 0.401 279 T N 1.904 116.413 114.554 -0.075 0.000 2.976 279 T HA 0.027 4.377 4.350 0.000 0.000 0.257 279 T C 1.280 176.022 174.700 0.070 0.000 1.051 279 T CA -0.031 62.082 62.100 0.022 0.000 1.141 279 T CB -0.194 68.707 68.868 0.056 0.000 0.881 279 T HN 0.625 nan 8.240 nan 0.000 0.461 280 L N 1.931 123.177 121.223 0.038 0.000 3.854 280 L HA -0.183 4.157 4.340 0.000 0.000 0.460 280 L C 0.267 177.209 176.870 0.120 0.000 1.228 280 L CA -0.225 54.638 54.840 0.038 0.000 0.760 280 L CB -1.562 40.470 42.059 -0.046 0.000 1.597 280 L HN 0.314 nan 8.230 nan 0.000 0.852 281 N N 0.440 119.260 118.700 0.201 0.000 2.550 281 N HA -0.091 4.649 4.740 0.000 0.000 0.186 281 N C 1.352 177.039 175.510 0.296 0.000 1.110 281 N CA 1.163 54.423 53.050 0.349 0.000 0.912 281 N CB 0.135 38.757 38.487 0.225 0.000 0.968 281 N HN 0.616 nan 8.380 nan 0.000 0.448 282 E N 0.073 120.369 120.200 0.161 0.000 2.427 282 E HA -0.036 4.315 4.350 0.000 0.000 0.196 282 E C 0.485 177.171 176.600 0.145 0.000 1.028 282 E CA 0.545 57.036 56.400 0.153 0.000 0.864 282 E CB -0.018 29.747 29.700 0.109 0.000 0.813 282 E HN 0.207 nan 8.360 nan 0.000 0.514 283 D N -0.301 120.083 120.400 -0.027 0.000 2.363 283 D HA -0.024 4.616 4.640 0.000 0.000 0.226 283 D C -0.546 175.405 176.300 -0.582 0.000 1.020 283 D CA 0.484 54.303 54.000 -0.303 0.000 0.892 283 D CB -0.028 40.472 40.800 -0.499 0.000 0.900 283 D HN 0.242 nan 8.370 nan 0.000 0.531 284 Y N -0.345 119.826 120.300 -0.215 0.000 2.446 284 Y HA 0.523 5.073 4.550 0.000 0.000 0.338 284 Y C 0.368 175.951 175.900 -0.527 0.000 1.055 284 Y CA -0.931 56.898 58.100 -0.452 0.000 1.101 284 Y CB 1.854 39.987 38.460 -0.544 0.000 1.221 284 Y HN -0.324 nan 8.280 nan 0.000 0.460 285 I N 2.860 123.128 120.570 -0.503 0.000 2.498 285 I HA 0.371 4.541 4.170 0.000 0.000 0.290 285 I C -1.366 174.456 176.117 -0.492 0.000 1.032 285 I CA -0.864 60.241 61.300 -0.325 0.000 1.073 285 I CB 1.627 39.561 38.000 -0.110 0.000 1.251 285 I HN 0.533 nan 8.210 nan 0.000 0.426 286 Y N 3.428 123.775 120.300 0.077 0.000 2.524 286 Y HA 0.883 5.433 4.550 0.000 0.000 0.344 286 Y C 0.643 176.609 175.900 0.110 0.000 1.012 286 Y CA -0.646 57.465 58.100 0.018 0.000 1.068 286 Y CB 2.299 40.749 38.460 -0.017 0.000 1.249 286 Y HN 0.647 nan 8.280 nan 0.000 0.468 287 G N 0.537 109.450 108.800 0.189 0.000 2.427 287 G HA2 0.515 4.476 3.960 0.000 0.000 0.306 287 G HA3 0.515 4.476 3.960 0.000 0.000 0.306 287 G C -2.019 172.905 174.900 0.040 0.000 1.280 287 G CA -0.841 44.416 45.100 0.263 0.000 0.837 287 G HN 0.492 nan 8.290 nan 0.000 0.482 288 E N -1.716 118.555 120.200 0.118 0.000 2.383 288 E HA 0.608 4.958 4.350 0.000 0.000 0.275 288 E C -0.768 175.771 176.600 -0.102 0.000 0.918 288 E CA -0.737 55.598 56.400 -0.107 0.000 0.764 288 E CB 2.653 32.258 29.700 -0.157 0.000 1.252 288 E HN 1.055 nan 8.360 nan 0.000 0.449 289 C N 0.022 119.137 119.300 -0.308 0.000 3.323 289 C HA 0.783 5.243 4.460 0.000 0.000 0.324 289 C C -1.478 173.233 174.990 -0.465 0.000 1.428 289 C CA -0.766 58.139 59.018 -0.189 0.000 1.368 289 C CB 0.106 27.915 27.740 0.115 0.000 1.731 289 C HN 0.743 nan 8.230 nan 0.000 0.455 290 Y N -1.020 119.386 120.300 0.176 0.000 2.633 290 Y HA 0.679 5.229 4.550 0.000 0.000 0.339 290 Y C -0.700 175.368 175.900 0.281 0.000 1.045 290 Y CA -0.930 57.297 58.100 0.213 0.000 1.098 290 Y CB 1.216 39.768 38.460 0.154 0.000 1.296 290 Y HN 0.848 nan 8.280 nan 0.000 0.494 291 Y N 1.606 122.126 120.300 0.365 0.000 2.326 291 Y HA 0.437 4.987 4.550 0.000 0.000 0.331 291 Y C -0.740 175.345 175.900 0.309 0.000 0.962 291 Y CA -1.600 56.680 58.100 0.298 0.000 1.167 291 Y CB 1.221 39.897 38.460 0.360 0.000 1.148 291 Y HN 0.575 nan 8.280 nan 0.000 0.463 292 K N 5.109 125.290 120.400 -0.365 0.000 2.276 292 K HA 0.389 4.709 4.320 0.000 0.000 0.285 292 K C -0.008 176.184 176.600 -0.680 0.000 1.062 292 K CA -0.273 55.827 56.287 -0.311 0.000 0.918 292 K CB 0.533 32.937 32.500 -0.159 0.000 1.055 292 K HN 0.821 nan 8.250 nan 0.000 0.477 293 S N 2.525 118.044 115.700 -0.301 0.000 2.661 293 S HA 0.078 4.548 4.470 0.000 0.000 0.265 293 S C 1.098 175.654 174.600 -0.074 0.000 1.225 293 S CA -0.406 57.683 58.200 -0.186 0.000 0.986 293 S CB 1.264 64.545 63.200 0.135 0.000 1.008 293 S HN 0.613 nan 8.310 nan 0.000 0.565 294 T N 1.737 116.290 114.554 -0.003 0.000 2.833 294 T HA -0.140 4.210 4.350 0.000 0.000 0.269 294 T C 1.692 176.404 174.700 0.019 0.000 1.054 294 T CA 1.887 63.992 62.100 0.008 0.000 1.135 294 T CB -0.972 67.913 68.868 0.028 0.000 0.869 294 T HN 0.878 nan 8.240 nan 0.000 0.466 295 N N 0.210 118.939 118.700 0.047 0.000 2.494 295 N HA 0.149 4.889 4.740 0.000 0.000 0.182 295 N C 1.480 177.009 175.510 0.033 0.000 1.076 295 N CA 0.627 53.705 53.050 0.046 0.000 0.908 295 N CB 0.137 38.664 38.487 0.067 0.000 0.967 295 N HN 0.424 nan 8.380 nan 0.000 0.449 296 G N 0.636 109.454 108.800 0.030 0.000 2.179 296 G HA2 -0.271 3.689 3.960 0.000 0.000 0.220 296 G HA3 -0.271 3.689 3.960 0.000 0.000 0.220 296 G C 0.165 175.077 174.900 0.019 0.000 0.990 296 G CA 0.265 45.371 45.100 0.010 0.000 0.646 296 G HN 0.654 nan 8.290 nan 0.000 0.517 297 T N -0.196 114.398 114.554 0.067 0.000 2.897 297 T HA 0.671 5.021 4.350 0.000 0.000 0.294 297 T C 0.400 175.148 174.700 0.080 0.000 1.004 297 T CA -0.622 61.490 62.100 0.019 0.000 1.106 297 T CB 1.759 70.596 68.868 -0.052 0.000 0.949 297 T HN 0.492 nan 8.240 nan 0.000 0.520 298 L N 3.219 124.429 121.223 -0.022 0.000 2.265 298 L HA 0.433 4.774 4.340 0.000 0.000 0.288 298 L C -0.654 176.280 176.870 0.107 0.000 1.058 298 L CA -0.825 54.069 54.840 0.090 0.000 0.809 298 L CB 0.310 42.348 42.059 -0.036 0.000 1.179 298 L HN 0.621 nan 8.230 nan 0.000 0.429 299 F N 4.801 124.878 119.950 0.211 0.000 2.404 299 F HA 0.399 4.926 4.527 0.000 0.000 0.354 299 F C -1.783 174.167 175.800 0.250 0.000 1.122 299 F CA -2.628 55.490 58.000 0.197 0.000 1.080 299 F CB 0.988 40.077 39.000 0.148 0.000 1.131 299 F HN 0.285 nan 8.300 nan 0.000 0.471 300 P HA 0.210 nan 4.420 nan 0.000 0.276 300 P C -1.015 176.283 177.300 -0.003 0.000 1.230 300 P CA -0.022 63.113 63.100 0.058 0.000 0.776 300 P CB 1.299 33.038 31.700 0.065 0.000 0.888 301 L N 3.244 124.396 121.223 -0.118 0.000 2.356 301 L HA 0.432 4.772 4.340 0.000 0.000 0.277 301 L C 0.637 177.449 176.870 -0.098 0.000 0.996 301 L CA -0.807 54.025 54.840 -0.013 0.000 0.822 301 L CB 1.977 44.129 42.059 0.154 0.000 1.256 301 L HN 0.186 nan 8.230 nan 0.000 0.413 302 K N 2.859 123.213 120.400 -0.077 0.000 2.285 302 K HA 0.411 4.731 4.320 0.000 0.000 0.286 302 K C -0.750 175.724 176.600 -0.211 0.000 1.072 302 K CA -0.447 55.765 56.287 -0.124 0.000 0.913 302 K CB 1.606 34.060 32.500 -0.076 0.000 1.067 302 K HN 0.271 nan 8.250 nan 0.000 0.479 303 V N 3.053 122.737 119.914 -0.384 0.000 2.439 303 V HA 0.236 4.356 4.120 0.000 0.000 0.282 303 V C 0.051 175.847 176.094 -0.498 0.000 1.039 303 V CA -0.447 61.432 62.300 -0.702 0.000 0.913 303 V CB 1.606 32.582 31.823 -1.412 0.000 0.983 303 V HN 0.732 nan 8.190 nan 0.000 0.460 304 T N 4.180 118.450 114.554 -0.473 0.000 2.881 304 T HA 0.523 4.873 4.350 0.000 0.000 0.291 304 T C -0.581 173.834 174.700 -0.475 0.000 0.990 304 T CA -0.351 61.541 62.100 -0.346 0.000 0.976 304 T CB 1.574 70.363 68.868 -0.130 0.000 0.970 304 T HN 0.350 nan 8.240 nan 0.000 0.438 305 V N 3.667 123.261 119.914 -0.532 0.000 2.417 305 V HA 0.477 4.598 4.120 0.000 0.000 0.291 305 V C 0.271 176.019 176.094 -0.577 0.000 1.024 305 V CA -0.735 61.138 62.300 -0.713 0.000 0.861 305 V CB 1.691 33.046 31.823 -0.780 0.000 0.985 305 V HN 0.931 nan 8.190 nan 0.000 0.436 306 T N 6.757 120.964 114.554 -0.580 0.000 2.753 306 T HA 0.538 4.888 4.350 0.000 0.000 0.297 306 T C -0.166 174.172 174.700 -0.603 0.000 0.981 306 T CA -0.228 61.519 62.100 -0.589 0.000 0.956 306 T CB 0.407 69.018 68.868 -0.429 0.000 0.936 306 T HN 0.342 nan 8.240 nan 0.000 0.463 307 L N 4.779 125.602 121.223 -0.667 0.000 2.312 307 L HA 0.367 4.707 4.340 0.000 0.000 0.281 307 L C 0.976 177.518 176.870 -0.547 0.000 1.070 307 L CA -0.637 53.813 54.840 -0.651 0.000 0.805 307 L CB 0.503 41.999 42.059 -0.939 0.000 1.174 307 L HN 0.749 nan 8.230 nan 0.000 0.434 308 N N 2.246 120.655 118.700 -0.485 0.000 1.504 308 N HA -0.364 4.377 4.740 0.000 0.000 0.155 308 N C 1.200 176.267 175.510 -0.737 0.000 0.736 308 N CA 1.533 54.113 53.050 -0.783 0.000 1.095 308 N CB -0.503 37.224 38.487 -1.266 0.000 1.315 308 N HN 0.740 nan 8.380 nan 0.000 0.467 309 R N 0.651 120.702 120.500 -0.748 0.000 1.369 309 R HA -0.276 4.064 4.340 0.000 0.000 0.056 309 R C -0.198 176.148 176.300 0.076 0.000 0.958 309 R CA 2.676 58.588 56.100 -0.314 0.000 1.206 309 R CB -0.728 29.400 30.300 -0.287 0.000 0.475 309 R HN 0.644 nan 8.270 nan 0.000 0.479 310 R N 0.875 121.440 120.500 0.107 0.000 2.229 310 R HA 0.293 4.634 4.340 0.000 0.000 0.328 310 R C -0.477 176.000 176.300 0.295 0.000 1.009 310 R CA -0.372 55.846 56.100 0.196 0.000 0.864 310 R CB 1.246 31.586 30.300 0.067 0.000 1.085 310 R HN 0.175 nan 8.270 nan 0.000 0.453 311 M N 3.902 123.595 119.600 0.155 0.000 2.188 311 M HA 0.179 4.659 4.480 0.000 0.000 0.357 311 M C -0.070 176.202 176.300 -0.048 0.000 1.204 311 M CA 0.162 55.407 55.300 -0.092 0.000 1.095 311 M CB 0.837 33.200 32.600 -0.395 0.000 1.604 311 M HN 0.650 nan 8.290 nan 0.000 0.464 312 L N 3.447 124.644 121.223 -0.044 0.000 2.286 312 L HA 0.541 4.881 4.340 0.000 0.000 0.203 312 L C 0.669 177.518 176.870 -0.036 0.000 1.068 312 L CA 0.036 54.856 54.840 -0.034 0.000 0.811 312 L CB -0.225 41.812 42.059 -0.038 0.000 0.989 312 L HN 0.816 nan 8.230 nan 0.000 0.467 313 A N -0.951 121.838 122.820 -0.051 0.000 2.566 313 A HA 0.457 4.777 4.320 0.000 0.000 0.292 313 A C 0.807 178.370 177.584 -0.035 0.000 1.112 313 A CA 0.117 52.145 52.037 -0.016 0.000 0.707 313 A CB 1.021 20.043 19.000 0.035 0.000 1.302 313 A HN 0.073 nan 8.150 nan 0.000 0.409 314 S N -0.220 115.475 115.700 -0.008 0.000 2.419 314 S HA -0.088 4.382 4.470 0.000 0.000 0.235 314 S C 1.520 176.111 174.600 -0.016 0.000 1.019 314 S CA 1.684 59.871 58.200 -0.021 0.000 0.982 314 S CB -0.363 62.837 63.200 -0.001 0.000 0.789 314 S HN 1.522 nan 8.310 nan 0.000 0.490 315 G N 0.242 109.052 108.800 0.017 0.000 2.939 315 G HA2 0.270 4.230 3.960 0.000 0.000 0.210 315 G HA3 0.270 4.230 3.960 0.000 0.000 0.210 315 G C 0.293 175.203 174.900 0.016 0.000 1.160 315 G CA -0.420 44.700 45.100 0.032 0.000 0.770 315 G HN 0.495 nan 8.290 nan 0.000 0.543 316 M N 1.305 120.889 119.600 -0.026 0.000 2.217 316 M HA 0.512 4.992 4.480 0.000 0.000 0.354 316 M C 0.938 177.180 176.300 -0.096 0.000 1.225 316 M CA -0.068 55.217 55.300 -0.025 0.000 1.137 316 M CB 1.620 34.187 32.600 -0.055 0.000 1.576 316 M HN 0.015 nan 8.290 nan 0.000 0.461 317 A N 4.357 127.158 122.820 -0.031 0.000 2.226 317 A HA 0.305 4.625 4.320 0.000 0.000 0.207 317 A C -0.713 176.553 177.584 -0.530 0.000 1.293 317 A CA 0.154 52.010 52.037 -0.301 0.000 0.968 317 A CB 0.548 19.432 19.000 -0.193 0.000 1.044 317 A HN 0.790 nan 8.150 nan 0.000 0.493 318 Y N -1.688 118.810 120.300 0.330 0.000 2.588 318 Y HA 0.717 5.268 4.550 0.000 0.000 0.343 318 Y C 0.078 176.256 175.900 0.464 0.000 1.065 318 Y CA -0.805 57.553 58.100 0.431 0.000 1.038 318 Y CB 1.683 40.258 38.460 0.191 0.000 1.297 318 Y HN 0.220 nan 8.280 nan 0.000 0.467 319 A N 1.980 125.072 122.820 0.453 0.000 2.479 319 A HA 0.944 5.264 4.320 0.000 0.000 0.296 319 A C -1.409 176.264 177.584 0.148 0.000 1.121 319 A CA -0.875 51.330 52.037 0.280 0.000 0.743 319 A CB 2.119 21.214 19.000 0.159 0.000 1.323 319 A HN 0.815 nan 8.150 nan 0.000 0.415 320 M N 2.107 121.763 119.600 0.094 0.000 2.356 320 M HA 0.280 4.760 4.480 0.000 0.000 0.215 320 M C -2.176 174.037 176.300 -0.145 0.000 0.978 320 M CA -0.278 54.986 55.300 -0.059 0.000 0.972 320 M CB 1.159 33.888 32.600 0.215 0.000 2.529 320 M HN 0.747 nan 8.290 nan 0.000 0.447 321 N N 3.339 121.818 118.700 -0.369 0.000 2.361 321 N HA 0.709 5.449 4.740 0.000 0.000 0.302 321 N C -1.760 173.376 175.510 -0.623 0.000 1.074 321 N CA -0.018 52.855 53.050 -0.295 0.000 0.850 321 N CB 1.375 39.754 38.487 -0.180 0.000 1.228 321 N HN 0.377 nan 8.380 nan 0.000 0.491 322 F N 0.023 119.866 119.950 -0.178 0.000 2.532 322 F HA 0.565 5.092 4.527 0.000 0.000 0.321 322 F C 0.228 175.846 175.800 -0.304 0.000 1.089 322 F CA -0.742 57.023 58.000 -0.390 0.000 0.926 322 F CB 1.872 40.584 39.000 -0.480 0.000 1.168 322 F HN 0.353 nan 8.300 nan 0.000 0.459 323 S N 1.730 117.238 115.700 -0.319 0.000 2.619 323 S HA 0.516 4.987 4.470 0.000 0.000 0.280 323 S C -1.751 172.722 174.600 -0.211 0.000 1.150 323 S CA -0.836 57.311 58.200 -0.088 0.000 0.978 323 S CB 0.987 64.155 63.200 -0.053 0.000 1.041 323 S HN 0.622 nan 8.310 nan 0.000 0.485 324 W N 1.734 123.015 121.300 -0.032 0.000 2.478 324 W HA 0.633 5.293 4.660 0.000 0.000 0.318 324 W C 0.042 176.547 176.519 -0.023 0.000 1.062 324 W CA -0.731 56.584 57.345 -0.049 0.000 1.210 324 W CB 2.253 31.704 29.460 -0.016 0.000 1.325 324 W HN 0.697 nan 8.180 nan 0.000 0.496 325 S N 3.652 119.436 115.700 0.140 0.000 2.605 325 S HA 0.508 4.979 4.470 0.000 0.000 0.308 325 S C -1.326 173.285 174.600 0.018 0.000 1.113 325 S CA -0.587 57.653 58.200 0.066 0.000 1.049 325 S CB 0.765 63.971 63.200 0.010 0.000 1.001 325 S HN 0.371 nan 8.310 nan 0.000 0.480 326 L N 4.874 126.076 121.223 -0.034 0.000 2.317 326 L HA 0.782 5.123 4.340 0.000 0.000 0.281 326 L C -0.581 176.230 176.870 -0.099 0.000 1.024 326 L CA 0.021 54.778 54.840 -0.138 0.000 0.810 326 L CB 1.519 43.310 42.059 -0.447 0.000 1.240 326 L HN 0.724 nan 8.230 nan 0.000 0.427 327 N N 3.681 122.346 118.700 -0.059 0.000 2.824 327 N HA 0.607 5.347 4.740 0.000 0.000 0.224 327 N C -1.501 174.010 175.510 0.002 0.000 1.418 327 N CA 0.135 53.165 53.050 -0.034 0.000 0.743 327 N CB 0.960 39.431 38.487 -0.026 0.000 1.395 327 N HN 0.856 nan 8.380 nan 0.000 0.548 328 A N 0.554 123.389 122.820 0.024 0.000 2.269 328 A HA 0.534 4.854 4.320 0.000 0.000 0.327 328 A C 1.096 178.716 177.584 0.060 0.000 1.112 328 A CA -0.414 51.678 52.037 0.092 0.000 0.865 328 A CB 0.731 19.905 19.000 0.290 0.000 1.227 328 A HN 0.455 nan 8.150 nan 0.000 0.498 329 E N 0.476 120.713 120.200 0.062 0.000 2.058 329 E HA -0.154 4.196 4.350 0.000 0.000 0.194 329 E C 0.156 176.785 176.600 0.048 0.000 0.997 329 E CA 1.766 58.189 56.400 0.039 0.000 0.801 329 E CB -0.015 29.703 29.700 0.029 0.000 0.746 329 E HN 0.808 nan 8.360 nan 0.000 0.450 330 E N -0.804 119.449 120.200 0.089 0.000 2.356 330 E HA 0.610 4.960 4.350 0.000 0.000 0.275 330 E C -1.069 175.578 176.600 0.079 0.000 0.904 330 E CA -0.815 55.627 56.400 0.070 0.000 0.757 330 E CB 1.630 31.372 29.700 0.071 0.000 1.232 330 E HN -0.022 nan 8.360 nan 0.000 0.442 331 A N 3.006 125.828 122.820 0.002 0.000 2.603 331 A HA 0.085 4.405 4.320 0.000 0.000 0.235 331 A C -1.643 175.886 177.584 -0.091 0.000 1.035 331 A CA -0.500 51.492 52.037 -0.074 0.000 0.755 331 A CB -0.379 18.588 19.000 -0.056 0.000 0.954 331 A HN 0.589 nan 8.150 nan 0.000 0.511 332 P HA -0.010 nan 4.420 nan 0.000 0.219 332 P C 0.163 177.403 177.300 -0.101 0.000 1.150 332 P CA 1.137 63.921 63.100 -0.527 0.000 0.814 332 P CB 0.298 31.290 31.700 -1.181 0.000 0.787 333 E N -2.160 118.016 120.200 -0.039 0.000 2.320 333 E HA 0.331 4.681 4.350 0.000 0.000 0.264 333 E C 0.174 176.782 176.600 0.012 0.000 0.923 333 E CA -0.268 56.150 56.400 0.030 0.000 0.796 333 E CB 1.301 31.046 29.700 0.075 0.000 1.262 333 E HN -0.271 nan 8.360 nan 0.000 0.428 334 T N -0.162 114.403 114.554 0.018 0.000 2.955 334 T HA 0.151 4.501 4.350 0.000 0.000 0.251 334 T C 0.254 174.955 174.700 0.002 0.000 1.002 334 T CA 0.398 62.503 62.100 0.008 0.000 0.970 334 T CB 0.553 69.430 68.868 0.014 0.000 1.091 334 T HN 0.396 nan 8.240 nan 0.000 0.495 335 T N 1.015 115.573 114.554 0.006 0.000 2.804 335 T HA 0.443 4.794 4.350 0.000 0.000 0.272 335 T C -0.622 174.071 174.700 -0.011 0.000 0.986 335 T CA -0.811 61.288 62.100 -0.002 0.000 0.999 335 T CB 1.822 70.691 68.868 0.003 0.000 1.307 335 T HN 0.106 nan 8.240 nan 0.000 0.586 336 E N 1.203 121.393 120.200 -0.017 0.000 2.052 336 E HA 0.469 4.819 4.350 0.000 0.000 0.283 336 E C -1.288 175.301 176.600 -0.020 0.000 1.071 336 E CA -0.429 55.953 56.400 -0.031 0.000 0.851 336 E CB 0.147 29.828 29.700 -0.032 0.000 1.066 336 E HN 0.305 nan 8.360 nan 0.000 0.396 337 V N 3.354 123.258 119.914 -0.018 0.000 2.864 337 V HA 0.264 4.384 4.120 0.000 0.000 0.314 337 V C 0.154 176.239 176.094 -0.016 0.000 1.073 337 V CA -1.068 61.237 62.300 0.008 0.000 0.956 337 V CB 2.130 33.994 31.823 0.068 0.000 1.023 337 V HN 0.681 nan 8.190 nan 0.000 0.435 338 T N 4.384 118.935 114.554 -0.004 0.000 2.817 338 T HA 0.214 4.564 4.350 0.000 0.000 0.295 338 T C -0.166 174.522 174.700 -0.019 0.000 0.958 338 T CA 0.122 62.203 62.100 -0.031 0.000 1.157 338 T CB 0.169 69.024 68.868 -0.020 0.000 0.898 338 T HN 0.484 nan 8.240 nan 0.000 0.536 339 L N 6.471 127.600 121.223 -0.156 0.000 2.456 339 L HA 0.427 4.767 4.340 0.000 0.000 0.277 339 L C -0.731 176.044 176.870 -0.158 0.000 1.124 339 L CA 0.327 54.984 54.840 -0.305 0.000 0.880 339 L CB -0.471 41.245 42.059 -0.573 0.000 1.192 339 L HN 0.570 nan 8.230 nan 0.000 0.463 340 I N 4.763 125.362 120.570 0.049 0.000 2.447 340 I HA 0.289 4.460 4.170 0.000 0.000 0.287 340 I C -0.168 176.023 176.117 0.123 0.000 1.023 340 I CA -0.584 60.744 61.300 0.047 0.000 1.083 340 I CB 2.012 40.055 38.000 0.071 0.000 1.245 340 I HN 0.650 nan 8.210 nan 0.000 0.434 341 T N 1.923 116.461 114.554 -0.027 0.000 2.767 341 T HA 0.413 4.763 4.350 0.000 0.000 0.284 341 T C 0.316 175.068 174.700 0.086 0.000 0.973 341 T CA -0.746 61.367 62.100 0.022 0.000 0.996 341 T CB 1.285 70.004 68.868 -0.247 0.000 0.927 341 T HN 0.603 nan 8.240 nan 0.000 0.456 342 S N 3.635 119.430 115.700 0.158 0.000 2.573 342 S HA 0.259 4.729 4.470 0.000 0.000 0.277 342 S C -2.511 172.118 174.600 0.048 0.000 1.346 342 S CA -1.012 57.263 58.200 0.125 0.000 1.034 342 S CB -0.650 62.669 63.200 0.198 0.000 0.879 342 S HN 0.613 nan 8.310 nan 0.000 0.528 343 P HA 0.121 nan 4.420 nan 0.000 0.260 343 P C -0.946 176.070 177.300 -0.474 0.000 1.172 343 P CA 0.212 63.099 63.100 -0.354 0.000 0.760 343 P CB -0.032 31.480 31.700 -0.314 0.000 0.773 344 F N 5.301 124.978 119.950 -0.456 0.000 2.458 344 F HA 0.553 5.080 4.527 0.000 0.000 0.336 344 F C -1.043 174.697 175.800 -0.100 0.000 1.114 344 F CA -1.233 56.572 58.000 -0.325 0.000 0.987 344 F CB 0.541 39.510 39.000 -0.052 0.000 1.130 344 F HN 0.157 nan 8.300 nan 0.000 0.458 345 F N 7.079 126.700 119.950 -0.548 0.000 2.450 345 F HA 0.677 5.204 4.527 0.000 0.000 0.332 345 F C -0.552 174.961 175.800 -0.478 0.000 1.093 345 F CA -0.986 56.811 58.000 -0.338 0.000 1.003 345 F CB 1.495 40.401 39.000 -0.157 0.000 1.151 345 F HN 0.488 nan 8.300 nan 0.000 0.474 346 F N -1.031 118.829 119.950 -0.150 0.000 2.773 346 F HA 0.801 5.328 4.527 0.000 0.000 0.314 346 F C -1.305 174.522 175.800 0.045 0.000 1.160 346 F CA -0.904 57.040 58.000 -0.094 0.000 0.920 346 F CB 1.510 40.484 39.000 -0.042 0.000 1.323 346 F HN 0.311 nan 8.300 nan 0.000 0.457 347 S N -0.039 115.758 115.700 0.162 0.000 2.607 347 S HA 0.823 5.293 4.470 0.000 0.000 0.273 347 S C -1.973 172.773 174.600 0.244 0.000 1.148 347 S CA -0.702 57.503 58.200 0.008 0.000 0.833 347 S CB 2.268 65.450 63.200 -0.030 0.000 1.130 347 S HN 1.120 nan 8.310 nan 0.000 0.470 348 Y N -1.080 119.286 120.300 0.109 0.000 2.713 348 Y HA 0.645 5.195 4.550 0.000 0.000 0.335 348 Y C -1.591 174.435 175.900 0.210 0.000 1.222 348 Y CA -1.488 56.722 58.100 0.183 0.000 1.061 348 Y CB 0.213 38.706 38.460 0.056 0.000 1.314 348 Y HN 0.391 nan 8.280 nan 0.000 0.453 349 I N 3.929 124.869 120.570 0.618 0.000 2.471 349 I HA 0.270 4.440 4.170 0.000 0.000 0.286 349 I C 0.511 176.876 176.117 0.414 0.000 1.079 349 I CA -0.256 61.242 61.300 0.330 0.000 1.398 349 I CB 0.607 38.677 38.000 0.117 0.000 1.403 349 I HN 0.818 nan 8.210 nan 0.000 0.530 350 R N 4.368 124.974 120.500 0.177 0.000 2.500 350 R HA 0.430 4.770 4.340 0.000 0.000 0.277 350 R C -0.185 176.173 176.300 0.097 0.000 1.026 350 R CA -0.664 55.530 56.100 0.156 0.000 1.058 350 R CB 1.326 31.613 30.300 -0.023 0.000 1.078 350 R HN 0.505 nan 8.270 nan 0.000 0.509 351 E N 1.146 121.399 120.200 0.089 0.000 2.409 351 E HA 0.014 4.364 4.350 0.000 0.000 0.257 351 E C -0.788 175.817 176.600 0.009 0.000 1.150 351 E CA -0.105 56.335 56.400 0.068 0.000 0.942 351 E CB 0.669 30.400 29.700 0.051 0.000 0.979 351 E HN 0.470 nan 8.360 nan 0.000 0.447 352 D N 2.459 122.874 120.400 0.025 0.000 2.345 352 D HA 0.067 4.707 4.640 0.000 0.000 0.247 352 D C -0.303 175.993 176.300 -0.008 0.000 1.108 352 D CA -0.157 53.842 54.000 -0.001 0.000 0.894 352 D CB 0.585 41.394 40.800 0.014 0.000 1.203 352 D HN 0.409 nan 8.370 nan 0.000 0.430 353 D N 0.000 120.381 120.400 -0.032 0.000 6.856 353 D HA 0.000 4.640 4.640 0.000 0.000 0.175 353 D CA 0.000 53.986 54.000 -0.022 0.000 0.868 353 D CB 0.000 40.778 40.800 -0.037 0.000 0.688 353 D HN 0.000 nan 8.370 nan 0.000 0.683