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_E 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 0.000 176.083 176.117 -0.057 0.000 1.063 158 I CA 0.000 61.290 61.300 -0.017 0.000 1.566 158 I CB 0.000 37.984 38.000 -0.027 0.000 1.214 159 E N 5.021 125.187 120.200 -0.057 0.000 2.102 159 E HA 0.218 4.568 4.350 -0.000 0.000 0.263 159 E C 0.297 176.892 176.600 -0.009 0.000 0.894 159 E CA -0.378 55.983 56.400 -0.066 0.000 0.746 159 E CB 0.886 30.531 29.700 -0.093 0.000 1.129 159 E HN 0.668 nan 8.360 nan 0.000 0.416 160 N N 2.667 121.321 118.700 -0.076 0.000 2.434 160 N HA -0.098 4.642 4.740 -0.000 0.000 0.196 160 N C 0.633 176.382 175.510 0.398 0.000 1.183 160 N CA -0.035 52.994 53.050 -0.035 0.000 0.849 160 N CB 0.081 38.223 38.487 -0.575 0.000 0.992 160 N HN 0.259 nan 8.380 nan 0.000 0.460 161 N N 0.050 118.898 118.700 0.247 0.000 2.280 161 N HA -0.014 4.726 4.740 -0.000 0.000 0.192 161 N C -0.771 174.967 175.510 0.380 0.000 1.109 161 N CA 0.064 53.262 53.050 0.247 0.000 0.855 161 N CB 0.325 38.840 38.487 0.047 0.000 0.974 161 N HN -0.042 nan 8.380 nan 0.000 0.482 162 T N 1.246 115.967 114.554 0.277 0.000 2.841 162 T HA 0.458 4.808 4.350 -0.000 0.000 0.285 162 T C -1.240 173.262 174.700 -0.329 0.000 0.991 162 T CA -0.611 61.472 62.100 -0.027 0.000 0.966 162 T CB 1.981 70.642 68.868 -0.346 0.000 0.962 162 T HN 0.095 nan 8.240 nan 0.000 0.438 163 L N 5.836 126.711 121.223 -0.580 0.000 2.349 163 L HA 0.884 5.224 4.340 -0.000 0.000 0.278 163 L C -1.534 175.243 176.870 -0.155 0.000 0.996 163 L CA -0.140 54.261 54.840 -0.732 0.000 0.825 163 L CB 0.741 41.989 42.059 -1.350 0.000 1.243 163 L HN 0.808 nan 8.230 nan 0.000 0.412 164 W N 2.442 123.625 121.300 -0.195 0.000 2.940 164 W HA 0.534 5.194 4.660 -0.000 0.000 0.394 164 W C 0.001 176.503 176.519 -0.029 0.000 1.155 164 W CA -0.402 56.908 57.345 -0.058 0.000 1.165 164 W CB 0.155 29.607 29.460 -0.014 0.000 1.492 164 W HN 0.461 nan 8.180 nan 0.000 0.593 165 T N -0.848 113.730 114.554 0.039 0.000 3.081 165 T HA 0.472 4.822 4.350 -0.000 0.000 0.250 165 T C 0.873 175.267 174.700 -0.510 0.000 1.100 165 T CA 0.686 62.697 62.100 -0.149 0.000 1.038 165 T CB -0.674 68.150 68.868 -0.074 0.000 0.962 165 T HN 1.999 nan 8.240 nan 0.000 0.516 166 G N 0.986 108.959 108.800 -1.378 0.000 2.719 166 G HA2 0.345 4.305 3.960 -0.000 0.000 0.686 166 G HA3 0.345 4.305 3.960 -0.000 0.000 0.686 166 G C -0.177 173.981 174.900 -1.237 0.000 1.201 166 G CA -0.724 43.271 45.100 -1.843 0.000 0.768 166 G HN 1.007 nan 8.290 nan 0.000 0.629 167 A N 2.096 124.192 122.820 -1.206 0.000 2.511 167 A HA 0.608 4.928 4.320 -0.000 0.000 0.242 167 A C 1.214 178.623 177.584 -0.292 0.000 1.069 167 A CA 1.069 52.805 52.037 -0.502 0.000 0.763 167 A CB 0.147 18.994 19.000 -0.255 0.000 1.001 167 A HN 1.815 nan 8.150 nan 0.000 0.498 168 K N 0.502 120.806 120.400 -0.160 0.000 4.838 168 K HA -0.125 4.194 4.320 -0.000 0.000 0.300 168 K C -2.277 174.250 176.600 -0.121 0.000 0.861 168 K CA 0.942 57.168 56.287 -0.102 0.000 0.929 168 K CB -1.524 30.937 32.500 -0.064 0.000 1.772 168 K HN 0.799 nan 8.250 nan 0.000 0.422 169 P HA 0.277 nan 4.420 nan 0.000 0.281 169 P C 0.199 177.454 177.300 -0.074 0.000 1.281 169 P CA -0.599 62.432 63.100 -0.114 0.000 0.811 169 P CB 0.836 32.460 31.700 -0.127 0.000 1.154 170 S N -0.492 115.172 115.700 -0.061 0.000 2.484 170 S HA 0.422 4.892 4.470 -0.000 0.000 0.256 170 S C 0.455 175.029 174.600 -0.043 0.000 1.223 170 S CA -0.375 57.798 58.200 -0.045 0.000 1.002 170 S CB -0.450 62.728 63.200 -0.035 0.000 1.043 170 S HN 0.709 nan 8.310 nan 0.000 0.517 171 A N 1.869 124.668 122.820 -0.035 0.000 2.404 171 A HA 0.422 4.741 4.320 -0.000 0.000 0.273 171 A C 0.523 178.090 177.584 -0.029 0.000 1.144 171 A CA -0.489 51.528 52.037 -0.034 0.000 0.806 171 A CB -0.559 18.424 19.000 -0.028 0.000 1.080 171 A HN 0.777 nan 8.150 nan 0.000 0.509 172 N N 0.547 119.230 118.700 -0.030 0.000 2.081 172 N HA 0.122 4.862 4.740 -0.000 0.000 0.230 172 N C -0.565 174.936 175.510 -0.016 0.000 1.351 172 N CA 0.066 53.102 53.050 -0.022 0.000 0.840 172 N CB -0.211 38.261 38.487 -0.025 0.000 1.189 172 N HN 0.471 nan 8.380 nan 0.000 0.503 173 C N 0.431 119.719 119.300 -0.020 0.000 2.802 173 C HA 0.808 5.268 4.460 -0.000 0.000 0.307 173 C C -1.133 173.849 174.990 -0.014 0.000 1.222 173 C CA -0.375 58.635 59.018 -0.013 0.000 1.580 173 C CB 1.416 29.147 27.740 -0.014 0.000 2.119 173 C HN 0.098 nan 8.230 nan 0.000 0.479 174 V N 5.919 125.830 119.914 -0.005 0.000 2.350 174 V HA 0.418 4.538 4.120 -0.000 0.000 0.285 174 V C 0.204 176.303 176.094 0.008 0.000 1.014 174 V CA -0.040 62.257 62.300 -0.005 0.000 0.831 174 V CB 1.198 33.015 31.823 -0.011 0.000 1.000 174 V HN 0.803 nan 8.190 nan 0.000 0.433 175 I N 3.381 123.963 120.570 0.021 0.000 4.057 175 I HA 0.255 4.425 4.170 -0.000 0.000 0.334 175 I C 1.053 177.225 176.117 0.092 0.000 1.308 175 I CA 0.598 61.929 61.300 0.051 0.000 1.125 175 I CB 0.129 38.145 38.000 0.027 0.000 1.034 175 I HN 0.472 nan 8.210 nan 0.000 0.401 176 K N 1.819 122.234 120.400 0.025 0.000 2.183 176 K HA 0.150 4.470 4.320 -0.000 0.000 0.274 176 K C -0.197 176.324 176.600 -0.131 0.000 1.009 176 K CA -0.526 55.681 56.287 -0.135 0.000 0.888 176 K CB 0.689 32.908 32.500 -0.467 0.000 1.078 176 K HN -0.064 nan 8.250 nan 0.000 0.459 177 E N 2.079 122.209 120.200 -0.116 0.000 2.765 177 E HA -0.109 4.240 4.350 -0.000 0.000 0.256 177 E C 0.532 177.078 176.600 -0.090 0.000 0.935 177 E CA 1.300 57.654 56.400 -0.076 0.000 0.954 177 E CB 0.097 29.759 29.700 -0.063 0.000 0.908 177 E HN 0.934 nan 8.360 nan 0.000 0.500 178 G N 3.338 112.105 108.800 -0.054 0.000 2.323 178 G HA2 -0.267 3.692 3.960 -0.000 0.000 0.292 178 G HA3 -0.267 3.692 3.960 -0.000 0.000 0.292 178 G C -0.063 174.803 174.900 -0.056 0.000 1.040 178 G CA 0.385 45.457 45.100 -0.047 0.000 0.942 178 G HN 0.391 nan 8.290 nan 0.000 0.506 179 E N -0.742 119.424 120.200 -0.058 0.000 2.256 179 E HA 0.364 4.714 4.350 -0.000 0.000 0.267 179 E C 0.350 176.932 176.600 -0.031 0.000 0.892 179 E CA -0.860 55.506 56.400 -0.057 0.000 0.775 179 E CB 1.323 30.973 29.700 -0.084 0.000 1.207 179 E HN 0.167 nan 8.360 nan 0.000 0.420 180 D N 0.104 120.490 120.400 -0.024 0.000 2.380 180 D HA 0.005 4.645 4.640 -0.000 0.000 0.212 180 D C 0.166 176.460 176.300 -0.010 0.000 1.021 180 D CA 0.453 54.447 54.000 -0.009 0.000 0.884 180 D CB 0.562 41.359 40.800 -0.004 0.000 1.001 180 D HN 0.273 nan 8.370 nan 0.000 0.506 181 S N 1.644 117.334 115.700 -0.018 0.000 2.525 181 S HA 0.488 4.958 4.470 -0.000 0.000 0.278 181 S C -2.635 171.955 174.600 -0.017 0.000 1.234 181 S CA -1.508 56.683 58.200 -0.016 0.000 1.058 181 S CB 1.612 64.802 63.200 -0.017 0.000 0.983 181 S HN -0.200 nan 8.310 nan 0.000 0.495 182 P HA 0.105 nan 4.420 nan 0.000 0.265 182 P C -0.034 177.256 177.300 -0.017 0.000 1.187 182 P CA 0.157 63.247 63.100 -0.016 0.000 0.766 182 P CB 0.286 31.976 31.700 -0.017 0.000 0.820 183 D N 0.453 120.844 120.400 -0.016 0.000 2.563 183 D HA 0.110 4.750 4.640 -0.000 0.000 0.256 183 D C -0.330 175.953 176.300 -0.028 0.000 1.400 183 D CA -0.161 53.833 54.000 -0.010 0.000 0.800 183 D CB -0.730 40.081 40.800 0.018 0.000 1.145 183 D HN 0.431 nan 8.370 nan 0.000 0.501 184 C N -0.885 118.388 119.300 -0.044 0.000 3.259 184 C HA 0.715 5.175 4.460 -0.000 0.000 0.344 184 C C -1.693 173.257 174.990 -0.068 0.000 1.401 184 C CA -1.101 57.873 59.018 -0.073 0.000 1.219 184 C CB 1.461 29.136 27.740 -0.107 0.000 1.521 184 C HN -0.008 nan 8.230 nan 0.000 0.455 185 K N 1.010 121.360 120.400 -0.083 0.000 2.449 185 K HA 0.619 4.939 4.320 -0.000 0.000 0.257 185 K C -1.233 175.322 176.600 -0.075 0.000 0.989 185 K CA -0.355 55.891 56.287 -0.069 0.000 0.916 185 K CB 1.677 34.139 32.500 -0.063 0.000 1.136 185 K HN 0.592 nan 8.250 nan 0.000 0.439 186 L N 2.566 123.758 121.223 -0.053 0.000 2.265 186 L HA 0.294 4.634 4.340 -0.000 0.000 0.288 186 L C -0.743 176.122 176.870 -0.008 0.000 1.058 186 L CA 0.446 55.266 54.840 -0.034 0.000 0.809 186 L CB 1.332 43.390 42.059 -0.001 0.000 1.179 186 L HN 0.488 nan 8.230 nan 0.000 0.429 187 T N 6.884 121.449 114.554 0.017 0.000 2.821 187 T HA 0.494 4.844 4.350 -0.000 0.000 0.307 187 T C -0.824 173.973 174.700 0.162 0.000 1.034 187 T CA -0.161 61.981 62.100 0.072 0.000 0.953 187 T CB 0.494 69.434 68.868 0.121 0.000 0.968 187 T HN 0.446 nan 8.240 nan 0.000 0.462 188 L N 5.520 126.850 121.223 0.178 0.000 2.356 188 L HA 0.761 5.101 4.340 -0.000 0.000 0.277 188 L C -1.152 175.925 176.870 0.346 0.000 0.996 188 L CA -0.619 54.379 54.840 0.264 0.000 0.822 188 L CB 1.508 43.707 42.059 0.233 0.000 1.256 188 L HN 0.377 nan 8.230 nan 0.000 0.413 189 V N 6.336 126.503 119.914 0.421 0.000 2.487 189 V HA 0.552 4.672 4.120 -0.000 0.000 0.298 189 V C -0.443 175.811 176.094 0.267 0.000 1.028 189 V CA -0.547 61.985 62.300 0.387 0.000 0.860 189 V CB 1.709 33.757 31.823 0.375 0.000 0.991 189 V HN 0.606 nan 8.190 nan 0.000 0.427 190 L N 5.170 126.498 121.223 0.175 0.000 2.372 190 L HA 0.686 5.026 4.340 -0.000 0.000 0.274 190 L C -0.908 176.054 176.870 0.152 0.000 0.988 190 L CA -0.644 54.282 54.840 0.142 0.000 0.833 190 L CB 2.123 44.305 42.059 0.204 0.000 1.236 190 L HN 0.366 nan 8.230 nan 0.000 0.410 191 V N 2.929 122.900 119.914 0.094 0.000 2.448 191 V HA 0.331 4.450 4.120 -0.000 0.000 0.295 191 V C 0.123 176.227 176.094 0.017 0.000 1.025 191 V CA -0.961 61.396 62.300 0.095 0.000 0.859 191 V CB 2.056 33.874 31.823 -0.009 0.000 0.988 191 V HN 0.620 nan 8.190 nan 0.000 0.431 192 K N 3.286 123.683 120.400 -0.005 0.000 2.401 192 K HA 0.222 4.542 4.320 -0.000 0.000 0.278 192 K C -0.157 176.359 176.600 -0.139 0.000 1.018 192 K CA 0.105 56.276 56.287 -0.194 0.000 0.981 192 K CB 0.243 32.537 32.500 -0.344 0.000 0.933 192 K HN 0.605 nan 8.250 nan 0.000 0.477 193 N N 1.938 120.547 118.700 -0.153 0.000 2.751 193 N HA 0.194 4.934 4.740 -0.000 0.000 0.238 193 N C -0.250 175.192 175.510 -0.113 0.000 1.351 193 N CA 0.740 53.719 53.050 -0.119 0.000 0.751 193 N CB 0.766 39.185 38.487 -0.113 0.000 1.342 193 N HN 0.783 nan 8.380 nan 0.000 0.540 194 G N 1.749 110.487 108.800 -0.104 0.000 2.550 194 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.277 194 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.277 194 G C 0.952 175.793 174.900 -0.097 0.000 1.190 194 G CA 0.120 45.167 45.100 -0.088 0.000 0.971 194 G HN 0.840 nan 8.290 nan 0.000 0.559 195 G N -0.126 108.627 108.800 -0.078 0.000 2.776 195 G HA2 0.417 4.377 3.960 -0.000 0.000 0.209 195 G HA3 0.417 4.377 3.960 -0.000 0.000 0.209 195 G C 0.765 175.615 174.900 -0.082 0.000 1.145 195 G CA 1.174 46.230 45.100 -0.072 0.000 0.791 195 G HN 0.696 nan 8.290 nan 0.000 0.530 196 L N -0.129 121.029 121.223 -0.110 0.000 2.298 196 L HA 0.576 4.916 4.340 -0.000 0.000 0.268 196 L C -0.529 176.190 176.870 -0.252 0.000 1.010 196 L CA -1.269 53.478 54.840 -0.155 0.000 0.812 196 L CB 1.908 43.891 42.059 -0.126 0.000 1.331 196 L HN -0.176 nan 8.230 nan 0.000 0.450 197 I N 1.289 121.599 120.570 -0.433 0.000 2.418 197 I HA 0.275 4.445 4.170 -0.000 0.000 0.287 197 I C -0.611 175.207 176.117 -0.499 0.000 1.008 197 I CA -0.383 60.603 61.300 -0.522 0.000 1.104 197 I CB 1.432 38.879 38.000 -0.923 0.000 1.264 197 I HN 0.639 nan 8.210 nan 0.000 0.438 198 N N 4.042 122.559 118.700 -0.305 0.000 2.419 198 N HA 0.559 5.299 4.740 -0.000 0.000 0.264 198 N C 0.145 175.473 175.510 -0.303 0.000 1.031 198 N CA -0.262 52.624 53.050 -0.273 0.000 0.951 198 N CB 1.909 40.301 38.487 -0.159 0.000 1.101 198 N HN 0.788 nan 8.380 nan 0.000 0.488 199 G N 1.222 109.684 108.800 -0.563 0.000 2.473 199 G HA2 0.475 4.435 3.960 -0.000 0.000 0.321 199 G HA3 0.475 4.435 3.960 -0.000 0.000 0.321 199 G C -1.933 172.870 174.900 -0.161 0.000 1.200 199 G CA -0.287 44.427 45.100 -0.644 0.000 0.963 199 G HN 0.545 nan 8.290 nan 0.000 0.483 200 Y N 0.743 121.109 120.300 0.111 0.000 2.433 200 Y HA 0.716 5.266 4.550 -0.000 0.000 0.337 200 Y C -1.247 174.859 175.900 0.343 0.000 1.026 200 Y CA -1.084 57.202 58.100 0.310 0.000 1.037 200 Y CB 1.857 40.484 38.460 0.278 0.000 1.245 200 Y HN 0.608 nan 8.280 nan 0.000 0.443 201 I N 5.073 125.636 120.570 -0.012 0.000 2.752 201 I HA 0.610 4.780 4.170 -0.000 0.000 0.295 201 I C -1.694 174.341 176.117 -0.137 0.000 1.219 201 I CA -0.214 61.082 61.300 -0.007 0.000 1.030 201 I CB 2.481 40.429 38.000 -0.086 0.000 1.259 201 I HN 0.755 nan 8.210 nan 0.000 0.423 202 T N 6.641 121.158 114.554 -0.061 0.000 2.932 202 T HA 0.569 4.919 4.350 -0.000 0.000 0.318 202 T C -1.687 172.939 174.700 -0.124 0.000 1.265 202 T CA -0.422 61.628 62.100 -0.083 0.000 1.036 202 T CB 1.380 70.194 68.868 -0.090 0.000 1.209 202 T HN 0.462 nan 8.240 nan 0.000 0.484 203 L N 3.643 124.714 121.223 -0.253 0.000 2.333 203 L HA 0.794 5.133 4.340 -0.000 0.000 0.269 203 L C -0.526 176.208 176.870 -0.226 0.000 1.010 203 L CA -1.012 53.629 54.840 -0.330 0.000 0.818 203 L CB 2.054 43.718 42.059 -0.659 0.000 1.306 203 L HN 0.692 nan 8.230 nan 0.000 0.430 204 M N 1.563 121.049 119.600 -0.189 0.000 2.206 204 M HA 0.439 4.919 4.480 -0.000 0.000 0.272 204 M C -0.355 175.858 176.300 -0.144 0.000 1.012 204 M CA -0.386 54.833 55.300 -0.136 0.000 0.986 204 M CB 1.689 34.242 32.600 -0.079 0.000 1.740 204 M HN 0.601 nan 8.290 nan 0.000 0.472 205 G N 2.546 111.248 108.800 -0.163 0.000 2.630 205 G HA2 0.484 4.444 3.960 -0.000 0.000 0.236 205 G HA3 0.484 4.444 3.960 -0.000 0.000 0.236 205 G C 0.186 175.025 174.900 -0.102 0.000 1.248 205 G CA 0.269 45.273 45.100 -0.160 0.000 0.844 205 G HN 1.083 nan 8.290 nan 0.000 0.588 206 A N -0.033 122.737 122.820 -0.083 0.000 2.554 206 A HA 0.595 4.915 4.320 -0.000 0.000 0.266 206 A C 0.484 178.046 177.584 -0.037 0.000 0.938 206 A CA 0.711 52.716 52.037 -0.054 0.000 1.045 206 A CB -0.197 18.774 19.000 -0.048 0.000 1.198 206 A HN 1.756 nan 8.150 nan 0.000 0.528 207 S N -1.590 114.088 115.700 -0.038 0.000 2.607 207 S HA 0.529 4.999 4.470 -0.000 0.000 0.273 207 S C 0.464 175.054 174.600 -0.017 0.000 1.148 207 S CA 0.199 58.394 58.200 -0.009 0.000 0.833 207 S CB 1.481 64.698 63.200 0.029 0.000 1.130 207 S HN 0.203 nan 8.310 nan 0.000 0.470 208 E N 0.003 120.207 120.200 0.007 0.000 2.106 208 E HA -0.167 4.183 4.350 -0.000 0.000 0.192 208 E C 1.567 178.163 176.600 -0.007 0.000 0.984 208 E CA 1.271 57.669 56.400 -0.003 0.000 0.806 208 E CB -0.292 29.417 29.700 0.015 0.000 0.750 208 E HN 0.743 nan 8.360 nan 0.000 0.458 209 Y N 1.306 121.565 120.300 -0.068 0.000 2.145 209 Y HA -0.250 4.300 4.550 -0.000 0.000 0.286 209 Y C 2.564 178.397 175.900 -0.112 0.000 1.145 209 Y CA 2.531 60.585 58.100 -0.077 0.000 1.148 209 Y CB -0.554 37.867 38.460 -0.066 0.000 0.981 209 Y HN 0.174 nan 8.280 nan 0.000 0.507 210 T N -1.817 112.590 114.554 -0.245 0.000 2.821 210 T HA -0.145 4.205 4.350 -0.000 0.000 0.267 210 T C 1.344 175.790 174.700 -0.422 0.000 1.046 210 T CA 1.401 63.270 62.100 -0.384 0.000 1.139 210 T CB -0.475 68.271 68.868 -0.203 0.000 0.871 210 T HN 0.364 nan 8.240 nan 0.000 0.454 211 N N 0.880 119.412 118.700 -0.281 0.000 2.370 211 N HA 0.110 4.850 4.740 -0.000 0.000 0.198 211 N C 0.794 176.174 175.510 -0.217 0.000 1.156 211 N CA 0.443 53.348 53.050 -0.242 0.000 0.839 211 N CB 0.292 38.698 38.487 -0.136 0.000 0.989 211 N HN 0.482 nan 8.380 nan 0.000 0.468 212 T N 0.024 114.417 114.554 -0.268 0.000 2.959 212 T HA 0.261 4.611 4.350 -0.000 0.000 0.254 212 T C 2.002 176.560 174.700 -0.237 0.000 1.003 212 T CA -0.329 61.651 62.100 -0.199 0.000 0.950 212 T CB 0.715 69.491 68.868 -0.153 0.000 1.090 212 T HN 0.046 nan 8.240 nan 0.000 0.503 213 L N 0.582 121.570 121.223 -0.391 0.000 2.051 213 L HA -0.057 4.283 4.340 -0.000 0.000 0.214 213 L C 1.507 178.354 176.870 -0.038 0.000 1.076 213 L CA 1.716 56.354 54.840 -0.336 0.000 0.758 213 L CB -0.521 41.224 42.059 -0.524 0.000 0.890 213 L HN 0.358 nan 8.230 nan 0.000 0.433 214 F N -0.274 119.472 119.950 -0.339 0.000 2.695 214 F HA 0.008 4.535 4.527 -0.000 0.000 0.301 214 F C 1.674 177.317 175.800 -0.262 0.000 1.182 214 F CA -0.250 57.531 58.000 -0.366 0.000 1.412 214 F CB 0.017 38.672 39.000 -0.575 0.000 1.056 214 F HN 0.062 nan 8.300 nan 0.000 0.522 215 K N 0.089 120.475 120.400 -0.022 0.000 2.404 215 K HA 0.082 4.402 4.320 -0.000 0.000 0.194 215 K C 0.174 176.737 176.600 -0.061 0.000 1.023 215 K CA 0.219 56.481 56.287 -0.043 0.000 1.094 215 K CB 0.118 32.594 32.500 -0.040 0.000 0.841 215 K HN 0.228 nan 8.250 nan 0.000 0.523 216 N N 0.882 119.538 118.700 -0.073 0.000 2.402 216 N HA 0.075 4.815 4.740 -0.000 0.000 0.294 216 N C 0.216 175.635 175.510 -0.151 0.000 1.203 216 N CA -0.308 52.692 53.050 -0.084 0.000 0.838 216 N CB 1.287 39.741 38.487 -0.055 0.000 1.306 216 N HN 0.155 nan 8.380 nan 0.000 0.510 217 N N -0.984 117.634 118.700 -0.136 0.000 2.280 217 N HA -0.004 4.736 4.740 -0.000 0.000 0.192 217 N C -0.553 174.862 175.510 -0.158 0.000 1.109 217 N CA 0.202 53.144 53.050 -0.180 0.000 0.855 217 N CB 0.650 39.069 38.487 -0.113 0.000 0.974 217 N HN 0.351 nan 8.380 nan 0.000 0.482 218 Q N 1.307 121.041 119.800 -0.111 0.000 2.337 218 Q HA 0.412 4.752 4.340 -0.000 0.000 0.260 218 Q C -1.665 174.307 176.000 -0.046 0.000 0.982 218 Q CA -0.595 55.162 55.803 -0.077 0.000 0.734 218 Q CB 2.688 31.398 28.738 -0.047 0.000 1.272 218 Q HN 0.038 nan 8.270 nan 0.000 0.461 219 V N 1.089 120.982 119.914 -0.035 0.000 2.971 219 V HA 0.619 4.739 4.120 -0.000 0.000 0.309 219 V C -0.480 175.652 176.094 0.064 0.000 1.130 219 V CA -0.618 61.702 62.300 0.034 0.000 0.964 219 V CB 2.573 34.472 31.823 0.128 0.000 1.029 219 V HN 0.660 nan 8.190 nan 0.000 0.427 220 T N 4.313 118.912 114.554 0.076 0.000 2.928 220 T HA 0.643 4.993 4.350 -0.000 0.000 0.296 220 T C -0.722 174.049 174.700 0.118 0.000 1.000 220 T CA -0.175 61.982 62.100 0.096 0.000 0.989 220 T CB 1.141 70.043 68.868 0.057 0.000 1.005 220 T HN 0.416 nan 8.240 nan 0.000 0.442 221 I N 3.027 123.710 120.570 0.189 0.000 2.377 221 I HA 0.404 4.574 4.170 -0.000 0.000 0.293 221 I C -0.583 175.713 176.117 0.299 0.000 0.987 221 I CA -0.750 60.667 61.300 0.194 0.000 1.185 221 I CB 1.502 39.572 38.000 0.118 0.000 1.341 221 I HN 0.479 nan 8.210 nan 0.000 0.455 222 D N 6.133 126.658 120.400 0.209 0.000 2.391 222 D HA 0.388 5.028 4.640 -0.000 0.000 0.245 222 D C -0.817 175.610 176.300 0.212 0.000 1.069 222 D CA -0.188 53.930 54.000 0.198 0.000 0.831 222 D CB 2.983 43.843 40.800 0.099 0.000 1.204 222 D HN 0.031 nan 8.370 nan 0.000 0.503 223 V N 3.755 123.841 119.914 0.286 0.000 2.350 223 V HA 0.287 4.407 4.120 -0.000 0.000 0.285 223 V C -0.407 175.799 176.094 0.186 0.000 1.014 223 V CA -0.827 61.634 62.300 0.270 0.000 0.831 223 V CB 1.340 33.424 31.823 0.435 0.000 1.000 223 V HN 0.370 nan 8.190 nan 0.000 0.433 224 N N 5.387 124.138 118.700 0.085 0.000 2.392 224 N HA 0.627 5.367 4.740 -0.000 0.000 0.283 224 N C -1.201 174.288 175.510 -0.035 0.000 1.003 224 N CA -0.503 52.552 53.050 0.009 0.000 0.892 224 N CB 2.497 40.971 38.487 -0.022 0.000 1.193 224 N HN 0.318 nan 8.380 nan 0.000 0.487 225 L N 1.516 122.696 121.223 -0.071 0.000 2.333 225 L HA 0.684 5.024 4.340 -0.000 0.000 0.280 225 L C -0.075 176.580 176.870 -0.358 0.000 1.004 225 L CA -0.922 53.775 54.840 -0.237 0.000 0.820 225 L CB 1.515 43.474 42.059 -0.167 0.000 1.247 225 L HN 0.606 nan 8.230 nan 0.000 0.416 226 A N 3.580 126.108 122.820 -0.487 0.000 2.330 226 A HA 0.885 5.204 4.320 -0.000 0.000 0.313 226 A C -1.181 176.150 177.584 -0.422 0.000 1.124 226 A CA -0.327 51.525 52.037 -0.307 0.000 0.774 226 A CB 0.513 19.401 19.000 -0.185 0.000 1.198 226 A HN 0.416 nan 8.150 nan 0.000 0.465 227 F N 0.922 120.945 119.950 0.120 0.000 2.556 227 F HA 0.535 5.062 4.527 -0.000 0.000 0.327 227 F C 0.601 176.511 175.800 0.184 0.000 1.059 227 F CA -0.753 57.339 58.000 0.152 0.000 0.953 227 F CB 1.426 40.542 39.000 0.192 0.000 1.227 227 F HN 0.717 nan 8.300 nan 0.000 0.478 228 D N -0.937 119.680 120.400 0.361 0.000 2.507 228 D HA 0.107 4.747 4.640 -0.000 0.000 0.280 228 D C 0.609 177.110 176.300 0.335 0.000 1.219 228 D CA -0.536 53.614 54.000 0.250 0.000 1.085 228 D CB -0.171 40.731 40.800 0.170 0.000 1.134 228 D HN 0.662 nan 8.370 nan 0.000 0.583 229 N N -2.045 116.791 118.700 0.227 0.000 2.520 229 N HA -0.156 4.584 4.740 -0.000 0.000 0.185 229 N C 0.653 176.337 175.510 0.290 0.000 1.068 229 N CA 1.011 54.220 53.050 0.265 0.000 0.911 229 N CB -0.411 38.157 38.487 0.134 0.000 0.961 229 N HN 0.503 nan 8.380 nan 0.000 0.446 230 T N -4.602 110.087 114.554 0.225 0.000 3.134 230 T HA 0.421 4.771 4.350 -0.000 0.000 0.260 230 T C 1.212 175.998 174.700 0.144 0.000 1.027 230 T CA 0.017 62.219 62.100 0.169 0.000 0.913 230 T CB 0.419 69.370 68.868 0.139 0.000 1.046 230 T HN 0.324 nan 8.240 nan 0.000 0.553 231 G N 1.655 110.559 108.800 0.174 0.000 2.147 231 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.244 231 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.244 231 G C -0.252 174.794 174.900 0.243 0.000 1.005 231 G CA -0.379 44.771 45.100 0.084 0.000 0.713 231 G HN 0.596 nan 8.290 nan 0.000 0.515 232 Q N -0.095 119.875 119.800 0.283 0.000 2.230 232 Q HA 0.492 4.832 4.340 -0.000 0.000 0.253 232 Q C 0.974 177.129 176.000 0.260 0.000 0.919 232 Q CA -0.841 55.107 55.803 0.242 0.000 0.908 232 Q CB 1.464 30.294 28.738 0.153 0.000 1.245 232 Q HN 0.304 nan 8.270 nan 0.000 0.437 233 I N 2.560 123.224 120.570 0.156 0.000 2.752 233 I HA -0.017 4.153 4.170 -0.000 0.000 0.287 233 I C 0.721 176.812 176.117 -0.042 0.000 1.188 233 I CA 0.198 61.464 61.300 -0.058 0.000 1.427 233 I CB 0.199 38.146 38.000 -0.088 0.000 1.365 233 I HN 0.526 nan 8.210 nan 0.000 0.585 234 I N 6.169 126.663 120.570 -0.128 0.000 2.317 234 I HA 0.012 4.182 4.170 -0.000 0.000 0.286 234 I C 1.685 177.709 176.117 -0.156 0.000 1.119 234 I CA -0.191 61.044 61.300 -0.108 0.000 1.228 234 I CB 0.472 38.359 38.000 -0.189 0.000 1.476 234 I HN 0.712 nan 8.210 nan 0.000 0.514 235 T N 1.901 116.426 114.554 -0.048 0.000 2.680 235 T HA -0.348 4.002 4.350 -0.000 0.000 0.268 235 T C 1.777 176.472 174.700 -0.007 0.000 1.033 235 T CA 2.154 64.240 62.100 -0.023 0.000 1.152 235 T CB -0.724 68.163 68.868 0.031 0.000 0.859 235 T HN 0.665 nan 8.240 nan 0.000 0.452 236 Y N 1.314 121.601 120.300 -0.022 0.000 2.497 236 Y HA 0.338 4.888 4.550 -0.000 0.000 0.292 236 Y C 1.831 177.717 175.900 -0.023 0.000 1.137 236 Y CA 0.233 58.321 58.100 -0.020 0.000 1.285 236 Y CB -0.459 37.993 38.460 -0.014 0.000 0.991 236 Y HN 0.259 nan 8.280 nan 0.000 0.556 237 L N -0.661 120.221 121.223 -0.570 0.000 2.609 237 L HA 0.239 4.579 4.340 -0.000 0.000 0.230 237 L C 0.521 177.245 176.870 -0.244 0.000 1.087 237 L CA -0.088 54.462 54.840 -0.484 0.000 0.874 237 L CB 0.119 41.799 42.059 -0.632 0.000 1.114 237 L HN 0.006 nan 8.230 nan 0.000 0.488 238 S N -1.398 114.180 115.700 -0.203 0.000 2.722 238 S HA 0.279 4.749 4.470 -0.000 0.000 0.292 238 S C 1.032 175.587 174.600 -0.075 0.000 1.135 238 S CA -0.604 57.509 58.200 -0.146 0.000 1.003 238 S CB 2.082 65.165 63.200 -0.194 0.000 1.067 238 S HN -0.042 nan 8.310 nan 0.000 0.546 239 S N 0.428 116.104 115.700 -0.040 0.000 2.395 239 S HA 0.046 4.516 4.470 -0.000 0.000 0.225 239 S C 0.597 175.193 174.600 -0.007 0.000 1.027 239 S CA 0.154 58.351 58.200 -0.005 0.000 0.965 239 S CB -0.250 62.970 63.200 0.034 0.000 0.812 239 S HN 0.510 nan 8.310 nan 0.000 0.482 240 L N 3.250 124.466 121.223 -0.012 0.000 2.433 240 L HA 0.184 4.524 4.340 -0.000 0.000 0.275 240 L C 0.658 177.516 176.870 -0.020 0.000 1.128 240 L CA 0.324 55.160 54.840 -0.008 0.000 0.875 240 L CB 0.264 42.323 42.059 -0.000 0.000 1.171 240 L HN -0.172 nan 8.230 nan 0.000 0.463 241 K N 2.505 122.899 120.400 -0.009 0.000 2.404 241 K HA 0.189 4.509 4.320 -0.000 0.000 0.194 241 K C 0.140 176.742 176.600 0.002 0.000 1.023 241 K CA 0.300 56.585 56.287 -0.004 0.000 1.094 241 K CB -0.111 32.389 32.500 -0.000 0.000 0.841 241 K HN 0.730 nan 8.250 nan 0.000 0.523 242 S N 0.250 115.951 115.700 0.002 0.000 2.513 242 S HA 0.382 4.851 4.470 -0.000 0.000 0.299 242 S C -0.451 174.158 174.600 0.014 0.000 1.087 242 S CA -1.039 57.166 58.200 0.008 0.000 1.012 242 S CB 1.937 65.139 63.200 0.003 0.000 1.044 242 S HN 0.042 nan 8.310 nan 0.000 0.485 243 N N 1.436 120.151 118.700 0.024 0.000 2.525 243 N HA 0.315 5.055 4.740 -0.000 0.000 0.271 243 N C -0.318 175.214 175.510 0.036 0.000 1.194 243 N CA -0.386 52.685 53.050 0.034 0.000 0.964 243 N CB 0.140 38.653 38.487 0.043 0.000 1.126 243 N HN 0.686 nan 8.380 nan 0.000 0.452 244 L N 1.864 123.114 121.223 0.045 0.000 2.472 244 L HA 0.316 4.656 4.340 -0.000 0.000 0.260 244 L C 0.917 177.770 176.870 -0.028 0.000 1.209 244 L CA -0.205 54.656 54.840 0.035 0.000 0.817 244 L CB 0.292 42.380 42.059 0.047 0.000 1.106 244 L HN 0.654 nan 8.230 nan 0.000 0.479 245 N N -0.927 117.756 118.700 -0.028 0.000 3.277 245 N HA 0.404 5.144 4.740 -0.000 0.000 0.278 245 N C -1.223 174.189 175.510 -0.163 0.000 1.544 245 N CA -0.578 52.404 53.050 -0.114 0.000 0.869 245 N CB 1.301 39.835 38.487 0.078 0.000 1.584 245 N HN 0.167 nan 8.380 nan 0.000 0.564 246 F N 1.377 121.344 119.950 0.028 0.000 2.399 246 F HA 0.313 4.840 4.527 -0.000 0.000 0.313 246 F C 1.426 177.183 175.800 -0.072 0.000 1.202 246 F CA -0.266 57.685 58.000 -0.081 0.000 1.192 246 F CB 0.401 39.366 39.000 -0.058 0.000 1.256 246 F HN 0.208 nan 8.300 nan 0.000 0.558 247 K N 1.432 121.740 120.400 -0.154 0.000 2.349 247 K HA 0.048 4.368 4.320 -0.000 0.000 0.289 247 K C -1.193 175.433 176.600 0.044 0.000 1.064 247 K CA -0.183 55.910 56.287 -0.323 0.000 0.947 247 K CB 0.218 32.233 32.500 -0.808 0.000 1.007 247 K HN 0.529 nan 8.250 nan 0.000 0.478 248 D N 4.429 124.976 120.400 0.244 0.000 2.434 248 D HA 0.208 4.848 4.640 -0.000 0.000 0.275 248 D C -0.359 176.068 176.300 0.212 0.000 1.172 248 D CA -0.190 53.918 54.000 0.180 0.000 0.916 248 D CB -0.055 40.852 40.800 0.178 0.000 1.041 248 D HN 0.892 nan 8.370 nan 0.000 0.501 249 N N 1.059 119.855 118.700 0.159 0.000 2.453 249 N HA -0.272 4.468 4.740 -0.000 0.000 0.177 249 N C 0.463 176.166 175.510 0.322 0.000 0.529 249 N CA 1.649 54.799 53.050 0.166 0.000 1.553 249 N CB -0.611 37.947 38.487 0.118 0.000 1.408 249 N HN 0.346 nan 8.380 nan 0.000 0.400 250 Q N 0.946 120.913 119.800 0.277 0.000 2.247 250 Q HA 0.311 4.651 4.340 -0.000 0.000 0.211 250 Q C -0.538 175.522 176.000 0.101 0.000 0.861 250 Q CA 0.289 56.246 55.803 0.257 0.000 0.949 250 Q CB 0.337 29.131 28.738 0.093 0.000 1.115 250 Q HN 0.466 nan 8.270 nan 0.000 0.507 251 N N 0.221 119.052 118.700 0.219 0.000 2.525 251 N HA 0.430 5.170 4.740 -0.000 0.000 0.288 251 N C -0.092 175.611 175.510 0.322 0.000 1.242 251 N CA -0.545 52.568 53.050 0.104 0.000 0.905 251 N CB 1.083 39.617 38.487 0.079 0.000 1.258 251 N HN -0.033 nan 8.380 nan 0.000 0.551 252 M N 1.099 120.813 119.600 0.191 0.000 2.235 252 M HA 0.307 4.787 4.480 -0.000 0.000 0.351 252 M C 0.575 177.021 176.300 0.243 0.000 1.178 252 M CA -0.434 55.056 55.300 0.316 0.000 1.143 252 M CB 0.958 33.647 32.600 0.150 0.000 1.530 252 M HN 0.562 nan 8.290 nan 0.000 0.461 253 A N 2.291 125.270 122.820 0.266 0.000 2.346 253 A HA 0.446 4.766 4.320 -0.000 0.000 0.252 253 A C 0.027 177.706 177.584 0.159 0.000 1.089 253 A CA -0.201 51.957 52.037 0.201 0.000 0.797 253 A CB 0.180 19.317 19.000 0.229 0.000 1.047 253 A HN 0.783 nan 8.150 nan 0.000 0.494 254 T N 0.205 114.832 114.554 0.121 0.000 2.867 254 T HA 0.694 5.044 4.350 -0.000 0.000 0.282 254 T C 0.356 175.115 174.700 0.098 0.000 1.000 254 T CA 0.645 62.803 62.100 0.097 0.000 1.042 254 T CB 1.321 70.232 68.868 0.071 0.000 0.973 254 T HN 2.097 nan 8.240 nan 0.000 0.465 255 G N 1.482 110.338 108.800 0.093 0.000 2.371 255 G HA2 0.118 4.078 3.960 -0.000 0.000 0.663 255 G HA3 0.118 4.078 3.960 -0.000 0.000 0.663 255 G C -0.726 174.238 174.900 0.108 0.000 1.311 255 G CA -1.091 44.063 45.100 0.090 0.000 0.985 255 G HN 0.747 nan 8.290 nan 0.000 0.566 256 T N 0.813 115.428 114.554 0.101 0.000 2.806 256 T HA 0.558 4.908 4.350 -0.000 0.000 0.290 256 T C 0.747 175.538 174.700 0.152 0.000 0.966 256 T CA -0.028 62.137 62.100 0.109 0.000 1.060 256 T CB 0.857 69.776 68.868 0.086 0.000 0.927 256 T HN 0.524 nan 8.240 nan 0.000 0.485 257 I N 3.351 124.026 120.570 0.175 0.000 2.291 257 I HA 0.133 4.303 4.170 -0.000 0.000 0.292 257 I C 0.637 176.871 176.117 0.195 0.000 1.064 257 I CA -0.376 61.079 61.300 0.259 0.000 1.269 257 I CB 0.585 38.710 38.000 0.208 0.000 1.418 257 I HN 0.540 nan 8.210 nan 0.000 0.485 258 T N 5.289 119.954 114.554 0.185 0.000 3.185 258 T HA 0.146 4.496 4.350 -0.000 0.000 0.287 258 T C 0.125 174.922 174.700 0.162 0.000 1.051 258 T CA 0.203 62.386 62.100 0.139 0.000 1.051 258 T CB -0.236 68.693 68.868 0.101 0.000 1.034 258 T HN 0.766 nan 8.240 nan 0.000 0.685 259 S N 1.745 117.540 115.700 0.158 0.000 2.966 259 S HA -0.042 4.428 4.470 -0.000 0.000 0.857 259 S C 0.378 175.104 174.600 0.210 0.000 0.947 259 S CA -0.016 58.279 58.200 0.158 0.000 1.385 259 S CB -0.919 62.359 63.200 0.131 0.000 0.990 259 S HN 1.126 nan 8.310 nan 0.000 0.243 260 A N 4.844 127.764 122.820 0.167 0.000 2.624 260 A HA 0.395 4.715 4.320 -0.000 0.000 0.287 260 A C 1.260 178.935 177.584 0.152 0.000 1.087 260 A CA 0.751 52.923 52.037 0.225 0.000 0.964 260 A CB -0.020 19.001 19.000 0.035 0.000 1.231 260 A HN 0.847 nan 8.150 nan 0.000 0.551 261 K N 0.384 120.823 120.400 0.065 0.000 2.089 261 K HA -0.180 4.139 4.320 -0.000 0.000 0.210 261 K C 1.753 178.296 176.600 -0.096 0.000 1.048 261 K CA 1.865 58.120 56.287 -0.052 0.000 0.926 261 K CB -0.344 32.179 32.500 0.038 0.000 0.714 261 K HN 0.442 nan 8.250 nan 0.000 0.448 262 G N -0.745 108.023 108.800 -0.054 0.000 2.586 262 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.215 262 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.215 262 G C 0.832 175.558 174.900 -0.290 0.000 1.128 262 G CA 0.265 45.258 45.100 -0.177 0.000 0.774 262 G HN 0.273 nan 8.290 nan 0.000 0.543 263 F N -0.145 119.738 119.950 -0.112 0.000 2.721 263 F HA 0.420 4.947 4.527 -0.000 0.000 0.301 263 F C 1.424 177.169 175.800 -0.090 0.000 1.096 263 F CA -0.311 57.633 58.000 -0.092 0.000 1.308 263 F CB 0.212 39.147 39.000 -0.108 0.000 1.086 263 F HN -0.059 nan 8.300 nan 0.000 0.587 264 M N 1.193 120.722 119.600 -0.119 0.000 2.228 264 M HA 0.233 4.713 4.480 -0.000 0.000 0.326 264 M C -2.381 173.908 176.300 -0.018 0.000 1.122 264 M CA -2.116 52.978 55.300 -0.344 0.000 1.161 264 M CB -0.263 31.692 32.600 -1.075 0.000 1.437 264 M HN -0.285 nan 8.290 nan 0.000 0.465 265 P HA 0.050 nan 4.420 nan 0.000 0.271 265 P C -0.336 177.118 177.300 0.257 0.000 1.220 265 P CA -0.167 62.992 63.100 0.099 0.000 0.768 265 P CB 0.452 32.036 31.700 -0.193 0.000 0.848 266 S N 2.202 118.059 115.700 0.261 0.000 2.515 266 S HA 0.013 4.483 4.470 -0.000 0.000 0.285 266 S C 1.417 176.060 174.600 0.072 0.000 1.265 266 S CA 0.245 58.507 58.200 0.103 0.000 1.079 266 S CB -0.483 62.680 63.200 -0.062 0.000 0.877 266 S HN 0.579 nan 8.310 nan 0.000 0.493 267 T N 2.306 116.950 114.554 0.150 0.000 3.072 267 T HA -0.043 4.307 4.350 -0.000 0.000 0.266 267 T C 1.530 176.243 174.700 0.022 0.000 1.127 267 T CA 1.298 63.465 62.100 0.113 0.000 1.107 267 T CB -0.449 68.528 68.868 0.183 0.000 0.910 267 T HN 0.617 nan 8.240 nan 0.000 0.513 268 T N 1.452 115.989 114.554 -0.029 0.000 2.939 268 T HA 0.358 4.708 4.350 -0.000 0.000 0.254 268 T C 2.433 177.041 174.700 -0.153 0.000 1.041 268 T CA 0.736 62.798 62.100 -0.063 0.000 1.142 268 T CB -0.408 68.429 68.868 -0.052 0.000 0.874 268 T HN 0.551 nan 8.240 nan 0.000 0.452 269 A N 0.496 123.120 122.820 -0.327 0.000 1.935 269 A HA 0.189 4.509 4.320 -0.000 0.000 0.214 269 A C 0.303 177.552 177.584 -0.558 0.000 1.178 269 A CA 0.495 52.194 52.037 -0.562 0.000 0.640 269 A CB -0.305 18.107 19.000 -0.981 0.000 0.825 269 A HN 0.617 nan 8.150 nan 0.000 0.447 270 Y N 0.161 120.417 120.300 -0.073 0.000 2.686 270 Y HA 0.413 4.963 4.550 -0.000 0.000 0.331 270 Y C -2.743 173.026 175.900 -0.217 0.000 0.996 270 Y CA -2.849 55.151 58.100 -0.167 0.000 1.293 270 Y CB 0.861 39.189 38.460 -0.219 0.000 1.092 270 Y HN 0.135 nan 8.280 nan 0.000 0.524 271 P HA 0.175 nan 4.420 nan 0.000 0.277 271 P C -0.729 176.458 177.300 -0.188 0.000 1.271 271 P CA -0.276 62.783 63.100 -0.069 0.000 0.795 271 P CB 0.978 32.676 31.700 -0.004 0.000 1.101 272 F N -0.785 119.140 119.950 -0.041 0.000 2.440 272 F HA 0.396 4.923 4.527 -0.000 0.000 0.328 272 F C 0.890 176.645 175.800 -0.075 0.000 1.070 272 F CA -0.710 57.251 58.000 -0.064 0.000 1.011 272 F CB 0.529 39.491 39.000 -0.064 0.000 1.226 272 F HN 0.055 nan 8.300 nan 0.000 0.491 273 I N 1.843 122.488 120.570 0.125 0.000 2.662 273 I HA -0.065 4.105 4.170 -0.000 0.000 0.285 273 I C 0.895 177.015 176.117 0.006 0.000 1.161 273 I CA 0.618 61.908 61.300 -0.017 0.000 1.415 273 I CB 0.486 38.462 38.000 -0.040 0.000 1.385 273 I HN 0.722 nan 8.210 nan 0.000 0.552 274 T N 5.140 119.675 114.554 -0.031 0.000 3.039 274 T HA 0.095 4.445 4.350 -0.000 0.000 0.250 274 T C -0.261 174.543 174.700 0.173 0.000 1.052 274 T CA 0.548 62.704 62.100 0.093 0.000 1.125 274 T CB 0.121 69.103 68.868 0.191 0.000 0.908 274 T HN 0.575 nan 8.240 nan 0.000 0.473 275 Y N -2.311 118.006 120.300 0.029 0.000 2.638 275 Y HA 0.822 5.372 4.550 -0.000 0.000 0.339 275 Y C 1.184 177.099 175.900 0.024 0.000 1.084 275 Y CA -1.424 56.690 58.100 0.022 0.000 1.068 275 Y CB 0.472 38.943 38.460 0.019 0.000 1.294 275 Y HN -0.150 nan 8.280 nan 0.000 0.480 276 A N 0.435 123.384 122.820 0.216 0.000 1.869 276 A HA -0.236 4.084 4.320 -0.000 0.000 0.218 276 A C 1.987 179.616 177.584 0.076 0.000 1.203 276 A CA 3.152 55.258 52.037 0.116 0.000 0.638 276 A CB -1.500 17.572 19.000 0.119 0.000 0.831 276 A HN 0.929 nan 8.150 nan 0.000 0.450 277 T N -1.045 113.613 114.554 0.174 0.000 3.081 277 T HA 0.064 4.414 4.350 -0.000 0.000 0.255 277 T C 0.673 175.373 174.700 0.001 0.000 1.113 277 T CA 0.382 62.549 62.100 0.113 0.000 1.082 277 T CB -0.468 68.505 68.868 0.176 0.000 0.939 277 T HN 0.585 nan 8.240 nan 0.000 0.506 278 E N 1.421 121.437 120.200 -0.306 0.000 2.765 278 E HA -0.068 4.282 4.350 -0.000 0.000 0.256 278 E C 1.235 177.719 176.600 -0.193 0.000 0.935 278 E CA 0.598 56.685 56.400 -0.522 0.000 0.954 278 E CB 0.683 29.705 29.700 -1.131 0.000 0.908 278 E HN 0.545 nan 8.360 nan 0.000 0.500 279 T N 1.908 116.414 114.554 -0.080 0.000 2.983 279 T HA 0.044 4.394 4.350 -0.000 0.000 0.250 279 T C 1.236 175.949 174.700 0.022 0.000 1.037 279 T CA -0.003 62.100 62.100 0.006 0.000 1.142 279 T CB -0.019 68.879 68.868 0.051 0.000 0.876 279 T HN 0.597 nan 8.240 nan 0.000 0.455 280 L N 2.077 123.296 121.223 -0.008 0.000 3.795 280 L HA -0.176 4.164 4.340 -0.000 0.000 0.489 280 L C 0.279 177.165 176.870 0.027 0.000 1.259 280 L CA -0.256 54.571 54.840 -0.021 0.000 0.765 280 L CB -1.412 40.587 42.059 -0.100 0.000 1.519 280 L HN 0.324 nan 8.230 nan 0.000 0.842 281 N N 0.517 119.293 118.700 0.126 0.000 2.512 281 N HA -0.103 4.637 4.740 -0.000 0.000 0.183 281 N C 1.328 176.958 175.510 0.200 0.000 1.073 281 N CA 1.328 54.537 53.050 0.265 0.000 0.911 281 N CB 0.134 38.756 38.487 0.225 0.000 0.964 281 N HN 0.629 nan 8.380 nan 0.000 0.447 282 E N 0.123 120.377 120.200 0.090 0.000 2.418 282 E HA -0.049 4.300 4.350 -0.000 0.000 0.197 282 E C 0.388 177.003 176.600 0.025 0.000 1.026 282 E CA 0.577 57.031 56.400 0.090 0.000 0.862 282 E CB -0.044 29.716 29.700 0.100 0.000 0.799 282 E HN 0.200 nan 8.360 nan 0.000 0.518 283 D N -0.429 119.873 120.400 -0.165 0.000 2.336 283 D HA 0.003 4.643 4.640 -0.000 0.000 0.229 283 D C -0.635 175.248 176.300 -0.695 0.000 1.061 283 D CA 0.340 54.079 54.000 -0.435 0.000 0.875 283 D CB -0.007 40.454 40.800 -0.565 0.000 0.904 283 D HN 0.250 nan 8.370 nan 0.000 0.525 284 Y N -0.227 119.886 120.300 -0.311 0.000 2.409 284 Y HA 0.497 5.047 4.550 -0.000 0.000 0.339 284 Y C 0.346 175.873 175.900 -0.622 0.000 1.033 284 Y CA -0.929 56.849 58.100 -0.538 0.000 1.094 284 Y CB 1.851 39.900 38.460 -0.686 0.000 1.210 284 Y HN -0.318 nan 8.280 nan 0.000 0.456 285 I N 3.473 123.755 120.570 -0.480 0.000 2.433 285 I HA 0.344 4.513 4.170 -0.000 0.000 0.292 285 I C -1.324 174.547 176.117 -0.410 0.000 1.001 285 I CA -0.841 60.277 61.300 -0.303 0.000 1.119 285 I CB 1.349 39.307 38.000 -0.071 0.000 1.289 285 I HN 0.537 nan 8.210 nan 0.000 0.438 286 Y N 4.004 124.349 120.300 0.075 0.000 2.409 286 Y HA 0.797 5.347 4.550 -0.000 0.000 0.343 286 Y C 0.608 176.574 175.900 0.109 0.000 0.973 286 Y CA -0.625 57.486 58.100 0.018 0.000 1.064 286 Y CB 2.196 40.647 38.460 -0.015 0.000 1.207 286 Y HN 0.634 nan 8.280 nan 0.000 0.452 287 G N 1.114 110.046 108.800 0.221 0.000 2.731 287 G HA2 0.586 4.546 3.960 -0.000 0.000 0.309 287 G HA3 0.586 4.546 3.960 -0.000 0.000 0.309 287 G C -1.954 173.025 174.900 0.132 0.000 1.273 287 G CA -0.774 44.522 45.100 0.326 0.000 0.798 287 G HN 0.492 nan 8.290 nan 0.000 0.509 288 E N -1.836 118.495 120.200 0.218 0.000 2.372 288 E HA 0.556 4.906 4.350 -0.000 0.000 0.279 288 E C -0.710 175.879 176.600 -0.018 0.000 0.946 288 E CA -0.819 55.570 56.400 -0.017 0.000 0.769 288 E CB 2.263 31.919 29.700 -0.073 0.000 1.230 288 E HN 1.030 nan 8.360 nan 0.000 0.442 289 C N 0.587 119.730 119.300 -0.261 0.000 3.321 289 C HA 0.823 5.283 4.460 -0.000 0.000 0.363 289 C C -1.551 173.086 174.990 -0.589 0.000 1.705 289 C CA -0.626 58.280 59.018 -0.187 0.000 1.298 289 C CB 0.281 28.102 27.740 0.136 0.000 2.086 289 C HN 0.755 nan 8.230 nan 0.000 0.438 290 Y N -1.362 119.040 120.300 0.170 0.000 2.615 290 Y HA 0.666 5.216 4.550 -0.000 0.000 0.341 290 Y C -0.880 175.166 175.900 0.243 0.000 1.089 290 Y CA -0.826 57.386 58.100 0.186 0.000 1.049 290 Y CB 1.249 39.780 38.460 0.118 0.000 1.296 290 Y HN 0.870 nan 8.280 nan 0.000 0.470 291 Y N 1.543 122.040 120.300 0.330 0.000 2.350 291 Y HA 0.503 5.053 4.550 -0.000 0.000 0.338 291 Y C -0.885 175.191 175.900 0.293 0.000 0.961 291 Y CA -1.528 56.750 58.100 0.297 0.000 1.100 291 Y CB 1.501 40.176 38.460 0.358 0.000 1.179 291 Y HN 0.561 nan 8.280 nan 0.000 0.454 292 K N 5.290 125.358 120.400 -0.553 0.000 2.263 292 K HA 0.387 4.706 4.320 -0.000 0.000 0.272 292 K C -0.213 176.008 176.600 -0.632 0.000 1.033 292 K CA -0.405 55.643 56.287 -0.397 0.000 0.884 292 K CB 0.613 32.982 32.500 -0.219 0.000 1.107 292 K HN 0.866 nan 8.250 nan 0.000 0.460 293 S N 2.448 118.029 115.700 -0.199 0.000 2.608 293 S HA 0.020 4.490 4.470 -0.000 0.000 0.261 293 S C 1.102 175.707 174.600 0.009 0.000 1.314 293 S CA -0.331 57.897 58.200 0.045 0.000 0.992 293 S CB 1.127 64.548 63.200 0.369 0.000 0.935 293 S HN 0.597 nan 8.310 nan 0.000 0.564 294 T N 1.448 116.050 114.554 0.080 0.000 2.946 294 T HA -0.107 4.243 4.350 -0.000 0.000 0.271 294 T C 1.312 176.032 174.700 0.032 0.000 1.104 294 T CA 1.663 63.792 62.100 0.049 0.000 1.114 294 T CB -0.949 67.960 68.868 0.068 0.000 0.867 294 T HN 0.884 nan 8.240 nan 0.000 0.513 295 N N -0.334 118.392 118.700 0.043 0.000 2.273 295 N HA 0.315 5.054 4.740 -0.000 0.000 0.231 295 N C 1.317 176.824 175.510 -0.004 0.000 1.134 295 N CA 0.274 53.338 53.050 0.023 0.000 0.856 295 N CB 0.616 39.125 38.487 0.036 0.000 1.068 295 N HN 0.297 nan 8.380 nan 0.000 0.510 296 G N 1.092 109.880 108.800 -0.020 0.000 2.234 296 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.260 296 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.260 296 G C 0.311 175.165 174.900 -0.078 0.000 0.987 296 G CA 0.709 45.780 45.100 -0.049 0.000 0.625 296 G HN 0.636 nan 8.290 nan 0.000 0.532 297 T N -0.114 114.388 114.554 -0.087 0.000 2.901 297 T HA 0.598 4.948 4.350 -0.000 0.000 0.301 297 T C 0.445 175.000 174.700 -0.241 0.000 1.012 297 T CA -0.476 61.506 62.100 -0.196 0.000 1.135 297 T CB 1.807 70.498 68.868 -0.295 0.000 0.936 297 T HN 0.475 nan 8.240 nan 0.000 0.539 298 L N 3.329 124.402 121.223 -0.251 0.000 2.261 298 L HA 0.392 4.731 4.340 -0.000 0.000 0.289 298 L C -0.506 176.286 176.870 -0.129 0.000 1.059 298 L CA -0.760 54.007 54.840 -0.122 0.000 0.816 298 L CB 0.164 42.155 42.059 -0.112 0.000 1.191 298 L HN 0.656 nan 8.230 nan 0.000 0.431 299 F N 5.339 125.393 119.950 0.173 0.000 2.404 299 F HA 0.312 4.839 4.527 -0.000 0.000 0.358 299 F C -1.622 174.288 175.800 0.183 0.000 1.120 299 F CA -2.148 55.938 58.000 0.143 0.000 1.144 299 F CB 0.930 39.972 39.000 0.071 0.000 1.133 299 F HN 0.306 nan 8.300 nan 0.000 0.495 300 P HA 0.120 nan 4.420 nan 0.000 0.271 300 P C -0.963 176.319 177.300 -0.030 0.000 1.220 300 P CA 0.077 63.192 63.100 0.025 0.000 0.768 300 P CB 1.150 32.890 31.700 0.066 0.000 0.848 301 L N 3.986 125.125 121.223 -0.141 0.000 2.316 301 L HA 0.382 4.722 4.340 -0.000 0.000 0.280 301 L C 0.770 177.586 176.870 -0.091 0.000 1.006 301 L CA -0.773 54.055 54.840 -0.021 0.000 0.836 301 L CB 1.491 43.638 42.059 0.146 0.000 1.221 301 L HN 0.206 nan 8.230 nan 0.000 0.418 302 K N 2.701 123.054 120.400 -0.079 0.000 2.383 302 K HA 0.336 4.656 4.320 -0.000 0.000 0.286 302 K C -0.623 175.857 176.600 -0.200 0.000 1.051 302 K CA -0.259 55.959 56.287 -0.116 0.000 0.974 302 K CB 1.225 33.676 32.500 -0.082 0.000 0.968 302 K HN 0.269 nan 8.250 nan 0.000 0.475 303 V N 2.928 122.636 119.914 -0.344 0.000 2.472 303 V HA 0.295 4.415 4.120 -0.000 0.000 0.290 303 V C -0.020 175.790 176.094 -0.473 0.000 1.037 303 V CA -0.604 61.297 62.300 -0.665 0.000 0.908 303 V CB 1.877 32.904 31.823 -1.327 0.000 0.985 303 V HN 0.741 nan 8.190 nan 0.000 0.454 304 T N 3.686 117.959 114.554 -0.470 0.000 2.879 304 T HA 0.569 4.919 4.350 -0.000 0.000 0.290 304 T C -0.667 173.787 174.700 -0.410 0.000 0.993 304 T CA -0.368 61.550 62.100 -0.303 0.000 0.975 304 T CB 1.623 70.414 68.868 -0.129 0.000 0.981 304 T HN 0.373 nan 8.240 nan 0.000 0.439 305 V N 3.329 122.989 119.914 -0.423 0.000 2.459 305 V HA 0.557 4.677 4.120 -0.000 0.000 0.295 305 V C 0.143 175.956 176.094 -0.468 0.000 1.029 305 V CA -0.781 61.179 62.300 -0.567 0.000 0.874 305 V CB 1.831 33.306 31.823 -0.581 0.000 0.985 305 V HN 0.943 nan 8.190 nan 0.000 0.438 306 T N 6.305 120.556 114.554 -0.506 0.000 2.772 306 T HA 0.564 4.914 4.350 -0.000 0.000 0.288 306 T C -0.271 174.089 174.700 -0.566 0.000 0.994 306 T CA -0.280 61.515 62.100 -0.509 0.000 0.951 306 T CB 0.647 69.308 68.868 -0.346 0.000 0.933 306 T HN 0.385 nan 8.240 nan 0.000 0.447 307 L N 5.075 125.909 121.223 -0.648 0.000 2.261 307 L HA 0.343 4.683 4.340 -0.000 0.000 0.289 307 L C 0.883 177.442 176.870 -0.519 0.000 1.059 307 L CA -0.632 53.839 54.840 -0.616 0.000 0.816 307 L CB 0.112 41.622 42.059 -0.914 0.000 1.191 307 L HN 0.693 nan 8.230 nan 0.000 0.431 308 N N 2.602 121.041 118.700 -0.436 0.000 1.424 308 N HA -0.352 4.388 4.740 -0.000 0.000 0.147 308 N C 1.265 176.383 175.510 -0.653 0.000 0.709 308 N CA 1.615 54.253 53.050 -0.688 0.000 1.052 308 N CB -0.413 37.358 38.487 -1.194 0.000 1.281 308 N HN 0.747 nan 8.380 nan 0.000 0.478 309 R N -0.096 119.873 120.500 -0.884 0.000 1.242 309 R HA -0.234 4.106 4.340 -0.000 0.000 0.031 309 R C -0.353 175.962 176.300 0.026 0.000 0.958 309 R CA 2.233 58.103 56.100 -0.384 0.000 1.982 309 R CB -0.690 29.403 30.300 -0.345 0.000 0.179 309 R HN 0.660 nan 8.270 nan 0.000 0.729 310 R N 0.581 121.140 120.500 0.099 0.000 2.494 310 R HA 0.485 4.825 4.340 -0.000 0.000 0.305 310 R C -0.617 175.848 176.300 0.275 0.000 0.959 310 R CA -0.473 55.741 56.100 0.190 0.000 0.864 310 R CB 1.710 32.044 30.300 0.058 0.000 1.159 310 R HN 0.120 nan 8.270 nan 0.000 0.446 311 M N 3.418 123.103 119.600 0.142 0.000 2.404 311 M HA 0.316 4.796 4.480 -0.000 0.000 0.338 311 M C 0.100 176.385 176.300 -0.026 0.000 1.150 311 M CA -0.299 54.986 55.300 -0.026 0.000 1.016 311 M CB 1.357 33.780 32.600 -0.295 0.000 1.672 311 M HN 0.590 nan 8.290 nan 0.000 0.448 312 L N 2.073 123.274 121.223 -0.036 0.000 2.749 312 L HA 0.601 4.941 4.340 -0.000 0.000 0.242 312 L C 0.219 177.077 176.870 -0.019 0.000 1.103 312 L CA -0.359 54.465 54.840 -0.027 0.000 0.906 312 L CB 0.356 42.394 42.059 -0.034 0.000 1.228 312 L HN 0.699 nan 8.230 nan 0.000 0.517 313 A N -0.277 122.523 122.820 -0.032 0.000 2.594 313 A HA 0.491 4.811 4.320 -0.000 0.000 0.291 313 A C 0.809 178.380 177.584 -0.022 0.000 1.105 313 A CA 0.216 52.256 52.037 0.005 0.000 0.694 313 A CB 1.114 20.154 19.000 0.067 0.000 1.291 313 A HN 0.050 nan 8.150 nan 0.000 0.410 314 S N 0.094 115.793 115.700 -0.003 0.000 2.383 314 S HA -0.087 4.383 4.470 -0.000 0.000 0.229 314 S C 1.601 176.185 174.600 -0.027 0.000 1.030 314 S CA 1.918 60.103 58.200 -0.023 0.000 1.002 314 S CB -0.555 62.641 63.200 -0.007 0.000 0.829 314 S HN 1.746 nan 8.310 nan 0.000 0.467 315 G N 0.382 109.187 108.800 0.008 0.000 2.813 315 G HA2 0.236 4.195 3.960 -0.000 0.000 0.209 315 G HA3 0.236 4.195 3.960 -0.000 0.000 0.209 315 G C 0.348 175.250 174.900 0.002 0.000 1.150 315 G CA -0.331 44.779 45.100 0.017 0.000 0.785 315 G HN 0.532 nan 8.290 nan 0.000 0.535 316 M N 1.403 120.982 119.600 -0.035 0.000 2.188 316 M HA 0.495 4.975 4.480 -0.000 0.000 0.354 316 M C 1.000 177.224 176.300 -0.126 0.000 1.342 316 M CA -0.158 55.116 55.300 -0.044 0.000 1.117 316 M CB 1.482 34.043 32.600 -0.064 0.000 1.670 316 M HN 0.023 nan 8.290 nan 0.000 0.466 317 A N 4.825 127.604 122.820 -0.068 0.000 2.211 317 A HA 0.301 4.621 4.320 -0.000 0.000 0.208 317 A C -0.628 176.678 177.584 -0.463 0.000 1.250 317 A CA 0.224 52.063 52.037 -0.330 0.000 0.935 317 A CB 0.517 19.345 19.000 -0.287 0.000 0.982 317 A HN 0.797 nan 8.150 nan 0.000 0.490 318 Y N -1.888 118.612 120.300 0.334 0.000 2.597 318 Y HA 0.686 5.236 4.550 -0.000 0.000 0.340 318 Y C -0.070 176.106 175.900 0.460 0.000 1.097 318 Y CA -0.750 57.629 58.100 0.464 0.000 1.037 318 Y CB 1.783 40.409 38.460 0.276 0.000 1.305 318 Y HN 0.197 nan 8.280 nan 0.000 0.463 319 A N 2.184 125.287 122.820 0.472 0.000 2.515 319 A HA 0.858 5.178 4.320 -0.000 0.000 0.298 319 A C -1.578 176.061 177.584 0.093 0.000 1.059 319 A CA -0.699 51.492 52.037 0.257 0.000 0.698 319 A CB 1.896 20.975 19.000 0.131 0.000 1.289 319 A HN 0.803 nan 8.150 nan 0.000 0.404 320 M N 3.072 122.708 119.600 0.060 0.000 2.164 320 M HA 0.366 4.846 4.480 -0.000 0.000 0.260 320 M C -2.015 174.085 176.300 -0.334 0.000 0.974 320 M CA -0.341 54.857 55.300 -0.169 0.000 1.020 320 M CB 1.155 33.798 32.600 0.072 0.000 1.903 320 M HN 0.722 nan 8.290 nan 0.000 0.469 321 N N 3.834 122.220 118.700 -0.523 0.000 2.361 321 N HA 0.627 5.367 4.740 -0.000 0.000 0.302 321 N C -1.800 173.264 175.510 -0.743 0.000 1.074 321 N CA -0.047 52.735 53.050 -0.446 0.000 0.850 321 N CB 1.591 39.938 38.487 -0.235 0.000 1.228 321 N HN 0.461 nan 8.380 nan 0.000 0.491 322 F N 0.161 119.979 119.950 -0.220 0.000 2.520 322 F HA 0.464 4.991 4.527 -0.000 0.000 0.322 322 F C 0.473 176.008 175.800 -0.441 0.000 1.103 322 F CA -0.798 56.919 58.000 -0.472 0.000 0.926 322 F CB 1.816 40.452 39.000 -0.607 0.000 1.154 322 F HN 0.302 nan 8.300 nan 0.000 0.453 323 S N 2.192 117.630 115.700 -0.437 0.000 2.571 323 S HA 0.558 5.028 4.470 -0.000 0.000 0.284 323 S C -1.723 172.650 174.600 -0.379 0.000 1.128 323 S CA -0.767 57.298 58.200 -0.226 0.000 0.970 323 S CB 1.149 64.278 63.200 -0.118 0.000 1.039 323 S HN 0.634 nan 8.310 nan 0.000 0.485 324 W N 1.876 123.141 121.300 -0.058 0.000 2.475 324 W HA 0.570 5.230 4.660 -0.000 0.000 0.317 324 W C -0.054 176.444 176.519 -0.036 0.000 1.046 324 W CA -0.739 56.564 57.345 -0.069 0.000 1.215 324 W CB 2.214 31.649 29.460 -0.042 0.000 1.335 324 W HN 0.702 nan 8.180 nan 0.000 0.471 325 S N 3.946 119.719 115.700 0.123 0.000 2.498 325 S HA 0.510 4.980 4.470 -0.000 0.000 0.317 325 S C -1.222 173.392 174.600 0.023 0.000 1.090 325 S CA -0.594 57.641 58.200 0.060 0.000 1.089 325 S CB 0.664 63.863 63.200 -0.003 0.000 0.997 325 S HN 0.382 nan 8.310 nan 0.000 0.470 326 L N 5.461 126.675 121.223 -0.016 0.000 2.280 326 L HA 0.718 5.058 4.340 -0.000 0.000 0.287 326 L C -0.727 176.069 176.870 -0.123 0.000 1.023 326 L CA -0.009 54.747 54.840 -0.139 0.000 0.819 326 L CB 1.136 42.952 42.059 -0.405 0.000 1.212 326 L HN 0.674 nan 8.230 nan 0.000 0.420 327 N N 4.340 122.989 118.700 -0.085 0.000 2.727 327 N HA 0.698 5.438 4.740 -0.000 0.000 0.252 327 N C -1.397 174.098 175.510 -0.025 0.000 1.283 327 N CA 0.021 53.036 53.050 -0.059 0.000 0.782 327 N CB 1.272 39.737 38.487 -0.037 0.000 1.199 327 N HN 0.796 nan 8.380 nan 0.000 0.520 328 A N 1.121 123.915 122.820 -0.043 0.000 2.322 328 A HA 0.506 4.826 4.320 -0.000 0.000 0.327 328 A C 1.039 178.643 177.584 0.033 0.000 1.134 328 A CA -0.461 51.605 52.037 0.048 0.000 0.831 328 A CB 0.813 19.888 19.000 0.125 0.000 1.288 328 A HN 0.498 nan 8.150 nan 0.000 0.472 329 E N 0.492 120.741 120.200 0.081 0.000 2.130 329 E HA -0.165 4.184 4.350 -0.000 0.000 0.196 329 E C 0.231 176.852 176.600 0.035 0.000 0.998 329 E CA 1.883 58.314 56.400 0.052 0.000 0.806 329 E CB 0.037 29.776 29.700 0.065 0.000 0.738 329 E HN 0.805 nan 8.360 nan 0.000 0.459 330 E N -1.688 118.541 120.200 0.048 0.000 2.423 330 E HA 0.601 4.951 4.350 -0.000 0.000 0.280 330 E C -1.192 175.363 176.600 -0.074 0.000 1.030 330 E CA -0.767 55.636 56.400 0.004 0.000 0.812 330 E CB 1.109 30.830 29.700 0.036 0.000 1.313 330 E HN -0.056 nan 8.360 nan 0.000 0.456 331 A N 1.828 124.580 122.820 -0.115 0.000 2.540 331 A HA 0.213 4.533 4.320 -0.000 0.000 0.239 331 A C -1.688 175.742 177.584 -0.256 0.000 1.061 331 A CA -0.644 51.264 52.037 -0.215 0.000 0.758 331 A CB -0.358 18.567 19.000 -0.125 0.000 0.991 331 A HN 0.547 nan 8.150 nan 0.000 0.502 332 P HA -0.041 nan 4.420 nan 0.000 0.216 332 P C 0.209 177.531 177.300 0.036 0.000 1.153 332 P CA 1.224 64.063 63.100 -0.436 0.000 0.848 332 P CB 0.289 31.570 31.700 -0.698 0.000 0.787 333 E N -2.404 117.804 120.200 0.014 0.000 2.378 333 E HA 0.363 4.713 4.350 -0.000 0.000 0.265 333 E C 0.104 176.720 176.600 0.027 0.000 0.932 333 E CA -0.246 56.199 56.400 0.074 0.000 0.795 333 E CB 1.093 30.861 29.700 0.113 0.000 1.296 333 E HN -0.267 nan 8.360 nan 0.000 0.438 334 T N -0.348 114.226 114.554 0.034 0.000 3.016 334 T HA 0.189 4.539 4.350 -0.000 0.000 0.271 334 T C -0.039 174.669 174.700 0.013 0.000 0.968 334 T CA 0.173 62.283 62.100 0.016 0.000 0.891 334 T CB 0.592 69.472 68.868 0.020 0.000 1.149 334 T HN 0.344 nan 8.240 nan 0.000 0.524 335 T N 1.128 115.695 114.554 0.021 0.000 2.858 335 T HA 0.430 4.780 4.350 -0.000 0.000 0.285 335 T C -0.716 173.987 174.700 0.005 0.000 1.052 335 T CA -0.809 61.298 62.100 0.013 0.000 1.009 335 T CB 2.248 71.128 68.868 0.020 0.000 1.241 335 T HN 0.093 nan 8.240 nan 0.000 0.542 336 E N 1.466 121.664 120.200 -0.004 0.000 2.029 336 E HA 0.395 4.745 4.350 -0.000 0.000 0.276 336 E C -1.255 175.343 176.600 -0.004 0.000 1.163 336 E CA -0.345 56.044 56.400 -0.019 0.000 0.909 336 E CB -0.077 29.610 29.700 -0.022 0.000 1.046 336 E HN 0.279 nan 8.360 nan 0.000 0.406 337 V N 4.277 124.193 119.914 0.004 0.000 2.495 337 V HA 0.160 4.280 4.120 -0.000 0.000 0.298 337 V C 0.288 176.395 176.094 0.021 0.000 1.031 337 V CA -1.005 61.321 62.300 0.043 0.000 0.871 337 V CB 1.827 33.728 31.823 0.129 0.000 0.988 337 V HN 0.664 nan 8.190 nan 0.000 0.432 338 T N 6.196 120.760 114.554 0.018 0.000 2.800 338 T HA 0.039 4.389 4.350 -0.000 0.000 0.283 338 T C -0.090 174.622 174.700 0.020 0.000 0.999 338 T CA 0.288 62.383 62.100 -0.009 0.000 1.176 338 T CB -0.167 68.700 68.868 -0.002 0.000 0.973 338 T HN 0.444 nan 8.240 nan 0.000 0.519 339 L N 6.421 127.583 121.223 -0.101 0.000 2.361 339 L HA 0.497 4.837 4.340 -0.000 0.000 0.278 339 L C -0.534 176.287 176.870 -0.080 0.000 1.113 339 L CA 0.021 54.749 54.840 -0.186 0.000 0.849 339 L CB -0.310 41.451 42.059 -0.497 0.000 1.155 339 L HN 0.591 nan 8.230 nan 0.000 0.452 340 I N 4.534 125.169 120.570 0.107 0.000 2.548 340 I HA 0.251 4.421 4.170 -0.000 0.000 0.287 340 I C -0.346 175.849 176.117 0.131 0.000 1.103 340 I CA -0.549 60.787 61.300 0.060 0.000 1.049 340 I CB 2.210 40.249 38.000 0.065 0.000 1.232 340 I HN 0.676 nan 8.210 nan 0.000 0.429 341 T N 1.728 116.264 114.554 -0.029 0.000 2.837 341 T HA 0.491 4.841 4.350 -0.000 0.000 0.285 341 T C 0.303 175.031 174.700 0.048 0.000 0.984 341 T CA -0.728 61.374 62.100 0.005 0.000 1.049 341 T CB 1.441 70.150 68.868 -0.264 0.000 0.947 341 T HN 0.570 nan 8.240 nan 0.000 0.472 342 S N 2.858 118.634 115.700 0.127 0.000 2.593 342 S HA 0.352 4.822 4.470 -0.000 0.000 0.269 342 S C -2.646 171.959 174.600 0.009 0.000 1.334 342 S CA -1.191 57.069 58.200 0.099 0.000 1.015 342 S CB -0.497 62.815 63.200 0.186 0.000 0.912 342 S HN 0.592 nan 8.310 nan 0.000 0.541 343 P HA 0.137 nan 4.420 nan 0.000 0.261 343 P C -1.000 175.930 177.300 -0.617 0.000 1.183 343 P CA 0.169 62.999 63.100 -0.450 0.000 0.761 343 P CB -0.052 31.407 31.700 -0.401 0.000 0.785 344 F N 5.498 125.090 119.950 -0.598 0.000 2.427 344 F HA 0.535 5.062 4.527 -0.000 0.000 0.346 344 F C -0.986 174.625 175.800 -0.315 0.000 1.120 344 F CA -1.038 56.697 58.000 -0.442 0.000 1.033 344 F CB 0.414 39.323 39.000 -0.152 0.000 1.126 344 F HN 0.147 nan 8.300 nan 0.000 0.462 345 F N 7.127 126.765 119.950 -0.521 0.000 2.422 345 F HA 0.660 5.187 4.527 -0.000 0.000 0.333 345 F C -0.537 175.008 175.800 -0.426 0.000 1.095 345 F CA -0.924 56.902 58.000 -0.291 0.000 1.038 345 F CB 1.325 40.248 39.000 -0.127 0.000 1.156 345 F HN 0.471 nan 8.300 nan 0.000 0.483 346 F N -1.220 118.651 119.950 -0.131 0.000 2.719 346 F HA 0.782 5.309 4.527 -0.000 0.000 0.309 346 F C -1.303 174.546 175.800 0.082 0.000 1.138 346 F CA -0.918 57.054 58.000 -0.047 0.000 0.943 346 F CB 1.388 40.427 39.000 0.065 0.000 1.304 346 F HN 0.296 nan 8.300 nan 0.000 0.445 347 S N 0.517 116.292 115.700 0.124 0.000 2.599 347 S HA 0.843 5.313 4.470 -0.000 0.000 0.287 347 S C -1.876 172.854 174.600 0.217 0.000 1.105 347 S CA -0.810 57.378 58.200 -0.020 0.000 0.899 347 S CB 2.187 65.370 63.200 -0.028 0.000 1.100 347 S HN 0.987 nan 8.310 nan 0.000 0.482 348 Y N -1.107 119.263 120.300 0.118 0.000 2.604 348 Y HA 0.610 5.159 4.550 -0.000 0.000 0.331 348 Y C -1.324 174.707 175.900 0.218 0.000 1.158 348 Y CA -1.529 56.704 58.100 0.222 0.000 1.056 348 Y CB 0.155 38.724 38.460 0.183 0.000 1.330 348 Y HN 0.370 nan 8.280 nan 0.000 0.457 349 I N 4.025 124.893 120.570 0.497 0.000 2.598 349 I HA 0.159 4.329 4.170 -0.000 0.000 0.284 349 I C 0.638 176.935 176.117 0.298 0.000 1.140 349 I CA 0.032 61.453 61.300 0.201 0.000 1.420 349 I CB 0.170 38.155 38.000 -0.025 0.000 1.387 349 I HN 0.855 nan 8.210 nan 0.000 0.553 350 R N 4.262 124.832 120.500 0.117 0.000 2.500 350 R HA 0.493 4.833 4.340 -0.000 0.000 0.277 350 R C -0.167 176.167 176.300 0.057 0.000 1.026 350 R CA -0.764 55.413 56.100 0.128 0.000 1.058 350 R CB 1.287 31.569 30.300 -0.030 0.000 1.078 350 R HN 0.487 nan 8.270 nan 0.000 0.509 351 E N 1.114 121.350 120.200 0.059 0.000 2.408 351 E HA 0.017 4.367 4.350 -0.000 0.000 0.259 351 E C -0.800 175.795 176.600 -0.010 0.000 1.110 351 E CA -0.073 56.350 56.400 0.038 0.000 0.929 351 E CB 0.657 30.368 29.700 0.018 0.000 0.971 351 E HN 0.474 nan 8.360 nan 0.000 0.438 352 D N 2.289 122.695 120.400 0.010 0.000 2.341 352 D HA 0.104 4.744 4.640 -0.000 0.000 0.245 352 D C -0.471 175.822 176.300 -0.013 0.000 1.106 352 D CA -0.119 53.875 54.000 -0.011 0.000 0.905 352 D CB 0.653 41.456 40.800 0.006 0.000 1.202 352 D HN 0.425 nan 8.370 nan 0.000 0.426 353 D N 0.000 120.380 120.400 -0.034 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 -0.023 0.000 0.868 353 D CB 0.000 40.777 40.800 -0.038 0.000 0.688 353 D HN 0.000 nan 8.370 nan 0.000 0.683