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_A 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 0.000 176.081 176.117 -0.061 0.000 1.063 158 I CA 0.000 61.305 61.300 0.009 0.000 1.566 158 I CB 0.000 38.031 38.000 0.051 0.000 1.214 159 E N 4.969 125.110 120.200 -0.098 0.000 2.035 159 E HA 0.177 4.527 4.350 0.000 0.000 0.271 159 E C 0.555 177.008 176.600 -0.244 0.000 0.953 159 E CA -0.291 56.011 56.400 -0.164 0.000 0.777 159 E CB 0.607 30.203 29.700 -0.174 0.000 1.104 159 E HN 0.666 nan 8.360 nan 0.000 0.408 160 N N 2.700 121.163 118.700 -0.396 0.000 2.515 160 N HA -0.112 4.628 4.740 0.000 0.000 0.191 160 N C 0.687 175.999 175.510 -0.331 0.000 1.182 160 N CA 0.006 52.559 53.050 -0.829 0.000 0.879 160 N CB 0.075 37.941 38.487 -1.035 0.000 0.984 160 N HN 0.254 nan 8.380 nan 0.000 0.453 161 N N -0.035 118.590 118.700 -0.126 0.000 2.270 161 N HA -0.010 4.730 4.740 0.000 0.000 0.198 161 N C -0.812 174.822 175.510 0.207 0.000 1.117 161 N CA 0.029 53.094 53.050 0.025 0.000 0.845 161 N CB 0.404 38.843 38.487 -0.079 0.000 0.980 161 N HN -0.030 nan 8.380 nan 0.000 0.486 162 T N 1.360 115.987 114.554 0.120 0.000 2.879 162 T HA 0.404 4.754 4.350 0.000 0.000 0.290 162 T C -1.292 173.321 174.700 -0.145 0.000 0.993 162 T CA -0.593 61.493 62.100 -0.023 0.000 0.975 162 T CB 1.965 70.631 68.868 -0.337 0.000 0.981 162 T HN 0.067 nan 8.240 nan 0.000 0.439 163 L N 6.112 127.137 121.223 -0.331 0.000 2.319 163 L HA 0.872 5.212 4.340 0.000 0.000 0.281 163 L C -1.459 175.438 176.870 0.045 0.000 1.005 163 L CA -0.175 54.420 54.840 -0.407 0.000 0.828 163 L CB 0.539 41.934 42.059 -1.108 0.000 1.227 163 L HN 0.788 nan 8.230 nan 0.000 0.415 164 W N 2.579 123.841 121.300 -0.062 0.000 2.961 164 W HA 0.540 5.200 4.660 -0.000 0.000 0.368 164 W C 0.006 176.535 176.519 0.016 0.000 1.213 164 W CA -0.480 56.873 57.345 0.012 0.000 1.173 164 W CB 0.183 29.665 29.460 0.036 0.000 1.487 164 W HN 0.449 nan 8.180 nan 0.000 0.585 165 T N -0.668 113.888 114.554 0.002 0.000 3.107 165 T HA 0.479 4.829 4.350 0.000 0.000 0.249 165 T C 0.855 175.241 174.700 -0.523 0.000 1.096 165 T CA 0.655 62.652 62.100 -0.172 0.000 1.012 165 T CB -0.740 68.070 68.868 -0.095 0.000 0.977 165 T HN 1.967 nan 8.240 nan 0.000 0.527 166 G N 0.868 108.827 108.800 -1.402 0.000 2.699 166 G HA2 0.338 4.299 3.960 0.000 0.000 0.686 166 G HA3 0.338 4.299 3.960 0.000 0.000 0.686 166 G C -0.199 173.898 174.900 -1.338 0.000 1.301 166 G CA -0.692 43.367 45.100 -1.736 0.000 0.816 166 G HN 0.972 nan 8.290 nan 0.000 0.595 167 A N 0.953 123.095 122.820 -1.129 0.000 2.332 167 A HA 0.714 5.034 4.320 0.000 0.000 0.258 167 A C 1.174 178.584 177.584 -0.290 0.000 1.087 167 A CA 0.713 52.440 52.037 -0.516 0.000 0.802 167 A CB 0.225 19.072 19.000 -0.254 0.000 1.042 167 A HN 1.740 nan 8.150 nan 0.000 0.489 168 K N 0.105 120.414 120.400 -0.152 0.000 4.116 168 K HA -0.128 4.192 4.320 0.000 0.000 0.277 168 K C -2.160 174.371 176.600 -0.115 0.000 0.835 168 K CA 0.827 57.056 56.287 -0.097 0.000 0.740 168 K CB -1.720 30.744 32.500 -0.060 0.000 1.714 168 K HN 0.726 nan 8.250 nan 0.000 0.433 169 P HA 0.182 nan 4.420 nan 0.000 0.276 169 P C -0.062 177.192 177.300 -0.077 0.000 1.252 169 P CA -0.495 62.535 63.100 -0.117 0.000 0.802 169 P CB 0.830 32.450 31.700 -0.133 0.000 1.035 170 S N -0.189 115.472 115.700 -0.066 0.000 2.624 170 S HA 0.408 4.878 4.470 0.000 0.000 0.263 170 S C 0.346 174.917 174.600 -0.048 0.000 1.287 170 S CA -0.454 57.716 58.200 -0.050 0.000 0.990 170 S CB 0.194 63.369 63.200 -0.041 0.000 0.950 170 S HN 0.691 nan 8.310 nan 0.000 0.561 171 A N 2.091 124.885 122.820 -0.042 0.000 2.573 171 A HA 0.109 4.429 4.320 0.000 0.000 0.250 171 A C 0.851 178.413 177.584 -0.037 0.000 1.049 171 A CA 0.039 52.051 52.037 -0.041 0.000 0.767 171 A CB -0.553 18.426 19.000 -0.036 0.000 0.965 171 A HN 0.847 nan 8.150 nan 0.000 0.514 172 N N 0.515 119.192 118.700 -0.038 0.000 2.082 172 N HA 0.120 4.860 4.740 0.000 0.000 0.228 172 N C -0.524 174.970 175.510 -0.027 0.000 1.341 172 N CA 0.256 53.286 53.050 -0.032 0.000 0.873 172 N CB -0.168 38.297 38.487 -0.037 0.000 1.137 172 N HN 0.520 nan 8.380 nan 0.000 0.505 173 C N 0.763 120.045 119.300 -0.029 0.000 2.626 173 C HA 0.765 5.225 4.460 0.000 0.000 0.310 173 C C -0.944 174.034 174.990 -0.020 0.000 1.191 173 C CA -0.391 58.614 59.018 -0.022 0.000 1.517 173 C CB 1.146 28.872 27.740 -0.024 0.000 2.102 173 C HN 0.099 nan 8.230 nan 0.000 0.479 174 V N 7.302 127.210 119.914 -0.009 0.000 2.347 174 V HA 0.401 4.521 4.120 0.000 0.000 0.280 174 V C 0.294 176.394 176.094 0.011 0.000 1.021 174 V CA -0.027 62.271 62.300 -0.004 0.000 0.847 174 V CB 1.230 33.048 31.823 -0.008 0.000 0.990 174 V HN 0.843 nan 8.190 nan 0.000 0.444 175 I N 3.189 123.773 120.570 0.023 0.000 3.526 175 I HA 0.199 4.369 4.170 0.000 0.000 0.294 175 I C 1.296 177.468 176.117 0.092 0.000 1.229 175 I CA 0.597 61.927 61.300 0.050 0.000 1.408 175 I CB 0.138 38.151 38.000 0.022 0.000 1.127 175 I HN 0.465 nan 8.210 nan 0.000 0.439 176 K N 2.304 122.743 120.400 0.064 0.000 2.322 176 K HA 0.062 4.382 4.320 0.000 0.000 0.283 176 K C -0.150 176.400 176.600 -0.084 0.000 1.042 176 K CA -0.368 55.883 56.287 -0.061 0.000 0.958 176 K CB 0.548 32.829 32.500 -0.366 0.000 0.984 176 K HN -0.024 nan 8.250 nan 0.000 0.473 177 E N 2.241 122.394 120.200 -0.078 0.000 2.558 177 E HA -0.090 4.260 4.350 0.000 0.000 0.255 177 E C 0.986 177.543 176.600 -0.071 0.000 0.968 177 E CA 1.313 57.681 56.400 -0.052 0.000 0.939 177 E CB 0.529 30.206 29.700 -0.039 0.000 0.921 177 E HN 0.982 nan 8.360 nan 0.000 0.477 178 G N 3.514 112.290 108.800 -0.041 0.000 2.377 178 G HA2 -0.296 3.664 3.960 0.000 0.000 0.250 178 G HA3 -0.296 3.664 3.960 0.000 0.000 0.250 178 G C 0.427 175.302 174.900 -0.042 0.000 1.039 178 G CA 0.366 45.443 45.100 -0.038 0.000 0.625 178 G HN 0.499 nan 8.290 nan 0.000 0.526 179 E N 0.934 121.097 120.200 -0.063 0.000 2.436 179 E HA 0.213 4.563 4.350 0.000 0.000 0.262 179 E C 0.660 177.241 176.600 -0.031 0.000 1.063 179 E CA 0.235 56.600 56.400 -0.058 0.000 0.944 179 E CB 0.488 30.140 29.700 -0.079 0.000 0.950 179 E HN 0.427 nan 8.360 nan 0.000 0.444 180 D N -0.402 119.983 120.400 -0.025 0.000 2.473 180 D HA -0.005 4.635 4.640 0.000 0.000 0.242 180 D C 0.044 176.337 176.300 -0.012 0.000 1.106 180 D CA 0.258 54.251 54.000 -0.011 0.000 0.854 180 D CB 0.532 41.328 40.800 -0.006 0.000 1.192 180 D HN 0.315 nan 8.370 nan 0.000 0.503 181 S N 1.321 117.009 115.700 -0.020 0.000 2.508 181 S HA 0.550 5.020 4.470 0.000 0.000 0.284 181 S C -2.769 171.819 174.600 -0.020 0.000 1.192 181 S CA -1.385 56.804 58.200 -0.019 0.000 1.070 181 S CB 1.954 65.142 63.200 -0.020 0.000 1.004 181 S HN -0.261 nan 8.310 nan 0.000 0.493 182 P HA 0.052 nan 4.420 nan 0.000 0.260 182 P C -0.129 177.159 177.300 -0.020 0.000 1.172 182 P CA 0.427 63.515 63.100 -0.021 0.000 0.760 182 P CB 0.244 31.930 31.700 -0.023 0.000 0.773 183 D N 1.683 122.072 120.400 -0.018 0.000 2.540 183 D HA 0.107 4.747 4.640 0.000 0.000 0.229 183 D C -0.221 176.061 176.300 -0.031 0.000 1.250 183 D CA -0.243 53.751 54.000 -0.010 0.000 0.817 183 D CB -0.643 40.170 40.800 0.021 0.000 1.060 183 D HN 0.381 nan 8.370 nan 0.000 0.508 184 C N -1.124 118.147 119.300 -0.048 0.000 3.292 184 C HA 0.679 5.139 4.460 0.000 0.000 0.338 184 C C -1.575 173.371 174.990 -0.073 0.000 1.323 184 C CA -1.237 57.734 59.018 -0.078 0.000 1.232 184 C CB 1.120 28.790 27.740 -0.115 0.000 1.517 184 C HN -0.012 nan 8.230 nan 0.000 0.470 185 K N 1.149 121.499 120.400 -0.085 0.000 2.240 185 K HA 0.649 4.969 4.320 0.000 0.000 0.271 185 K C -0.990 175.563 176.600 -0.078 0.000 1.018 185 K CA -0.349 55.895 56.287 -0.072 0.000 0.874 185 K CB 1.612 34.074 32.500 -0.065 0.000 1.098 185 K HN 0.619 nan 8.250 nan 0.000 0.458 186 L N 2.529 123.717 121.223 -0.058 0.000 2.272 186 L HA 0.340 4.680 4.340 0.000 0.000 0.289 186 L C -0.879 175.981 176.870 -0.016 0.000 1.032 186 L CA 0.273 55.087 54.840 -0.042 0.000 0.810 186 L CB 1.619 43.666 42.059 -0.020 0.000 1.205 186 L HN 0.493 nan 8.230 nan 0.000 0.422 187 T N 6.671 121.234 114.554 0.015 0.000 2.756 187 T HA 0.612 4.962 4.350 0.000 0.000 0.290 187 T C -1.001 173.793 174.700 0.156 0.000 0.985 187 T CA -0.157 61.986 62.100 0.072 0.000 0.955 187 T CB 0.854 69.802 68.868 0.133 0.000 0.930 187 T HN 0.505 nan 8.240 nan 0.000 0.451 188 L N 5.068 126.401 121.223 0.183 0.000 2.438 188 L HA 0.739 5.079 4.340 0.000 0.000 0.270 188 L C -1.438 175.647 176.870 0.359 0.000 0.972 188 L CA -0.611 54.389 54.840 0.267 0.000 0.831 188 L CB 1.820 44.002 42.059 0.204 0.000 1.273 188 L HN 0.429 nan 8.230 nan 0.000 0.405 189 V N 6.048 126.225 119.914 0.438 0.000 2.444 189 V HA 0.520 4.640 4.120 0.000 0.000 0.294 189 V C -0.356 175.912 176.094 0.289 0.000 1.022 189 V CA -0.551 61.994 62.300 0.408 0.000 0.850 189 V CB 1.543 33.600 31.823 0.390 0.000 0.992 189 V HN 0.598 nan 8.190 nan 0.000 0.426 190 L N 5.303 126.665 121.223 0.231 0.000 2.305 190 L HA 0.713 5.053 4.340 0.000 0.000 0.284 190 L C -0.825 176.166 176.870 0.201 0.000 1.013 190 L CA -0.727 54.235 54.840 0.202 0.000 0.819 190 L CB 1.998 44.222 42.059 0.274 0.000 1.227 190 L HN 0.393 nan 8.230 nan 0.000 0.417 191 V N 3.013 122.999 119.914 0.120 0.000 2.444 191 V HA 0.282 4.402 4.120 0.000 0.000 0.294 191 V C 0.038 176.142 176.094 0.017 0.000 1.022 191 V CA -1.041 61.322 62.300 0.104 0.000 0.850 191 V CB 1.838 33.656 31.823 -0.008 0.000 0.992 191 V HN 0.632 nan 8.190 nan 0.000 0.426 192 K N 3.463 123.863 120.400 -0.000 0.000 2.402 192 K HA 0.155 4.475 4.320 0.000 0.000 0.285 192 K C -0.122 176.392 176.600 -0.143 0.000 1.054 192 K CA 0.131 56.306 56.287 -0.187 0.000 1.001 192 K CB 0.145 32.442 32.500 -0.338 0.000 0.946 192 K HN 0.574 nan 8.250 nan 0.000 0.473 193 N N 2.797 121.408 118.700 -0.148 0.000 2.762 193 N HA 0.198 4.939 4.740 0.000 0.000 0.252 193 N C 0.039 175.481 175.510 -0.114 0.000 1.269 193 N CA 0.673 53.650 53.050 -0.121 0.000 0.799 193 N CB 0.750 39.168 38.487 -0.116 0.000 1.173 193 N HN 0.773 nan 8.380 nan 0.000 0.516 194 G N 2.047 110.782 108.800 -0.109 0.000 2.556 194 G HA2 -0.316 3.645 3.960 0.000 0.000 0.283 194 G HA3 -0.316 3.645 3.960 0.000 0.000 0.283 194 G C 0.905 175.746 174.900 -0.098 0.000 1.177 194 G CA 0.130 45.174 45.100 -0.093 0.000 0.978 194 G HN 0.745 nan 8.290 nan 0.000 0.554 195 G N -0.059 108.696 108.800 -0.076 0.000 2.848 195 G HA2 0.452 4.412 3.960 0.000 0.000 0.208 195 G HA3 0.452 4.412 3.960 0.000 0.000 0.208 195 G C 0.700 175.559 174.900 -0.068 0.000 1.152 195 G CA 0.935 45.996 45.100 -0.065 0.000 0.789 195 G HN 0.648 nan 8.290 nan 0.000 0.531 196 L N 0.267 121.431 121.223 -0.098 0.000 2.313 196 L HA 0.551 4.891 4.340 0.000 0.000 0.268 196 L C -0.527 176.202 176.870 -0.234 0.000 1.010 196 L CA -1.218 53.540 54.840 -0.136 0.000 0.814 196 L CB 2.076 44.068 42.059 -0.112 0.000 1.304 196 L HN -0.149 nan 8.230 nan 0.000 0.441 197 I N 1.438 121.759 120.570 -0.414 0.000 2.406 197 I HA 0.266 4.436 4.170 0.000 0.000 0.290 197 I C -0.432 175.412 176.117 -0.456 0.000 0.999 197 I CA -0.336 60.668 61.300 -0.493 0.000 1.124 197 I CB 1.552 38.995 38.000 -0.929 0.000 1.289 197 I HN 0.634 nan 8.210 nan 0.000 0.441 198 N N 4.070 122.599 118.700 -0.286 0.000 2.426 198 N HA 0.501 5.241 4.740 0.000 0.000 0.257 198 N C 0.093 175.423 175.510 -0.299 0.000 1.002 198 N CA -0.268 52.620 53.050 -0.269 0.000 0.942 198 N CB 1.796 40.185 38.487 -0.165 0.000 1.112 198 N HN 0.789 nan 8.380 nan 0.000 0.499 199 G N 1.369 109.809 108.800 -0.601 0.000 2.417 199 G HA2 0.408 4.368 3.960 0.000 0.000 0.334 199 G HA3 0.408 4.368 3.960 0.000 0.000 0.334 199 G C -1.792 172.933 174.900 -0.292 0.000 1.150 199 G CA -0.232 44.453 45.100 -0.691 0.000 0.923 199 G HN 0.537 nan 8.290 nan 0.000 0.485 200 Y N 1.422 121.745 120.300 0.039 0.000 2.386 200 Y HA 0.705 5.255 4.550 0.000 0.000 0.334 200 Y C -1.088 175.014 175.900 0.337 0.000 1.002 200 Y CA -1.120 57.142 58.100 0.270 0.000 1.068 200 Y CB 1.787 40.402 38.460 0.258 0.000 1.203 200 Y HN 0.569 nan 8.280 nan 0.000 0.443 201 I N 5.314 125.882 120.570 -0.003 0.000 2.656 201 I HA 0.609 4.779 4.170 0.000 0.000 0.292 201 I C -1.599 174.462 176.117 -0.093 0.000 1.144 201 I CA -0.161 61.156 61.300 0.027 0.000 1.038 201 I CB 2.366 40.378 38.000 0.021 0.000 1.244 201 I HN 0.730 nan 8.210 nan 0.000 0.420 202 T N 6.986 121.526 114.554 -0.023 0.000 2.932 202 T HA 0.538 4.888 4.350 0.000 0.000 0.318 202 T C -1.740 172.921 174.700 -0.064 0.000 1.265 202 T CA -0.457 61.627 62.100 -0.026 0.000 1.036 202 T CB 1.422 70.261 68.868 -0.048 0.000 1.209 202 T HN 0.459 nan 8.240 nan 0.000 0.484 203 L N 4.000 125.110 121.223 -0.188 0.000 2.346 203 L HA 0.711 5.051 4.340 0.000 0.000 0.276 203 L C -0.614 176.126 176.870 -0.217 0.000 1.006 203 L CA -0.858 53.808 54.840 -0.289 0.000 0.817 203 L CB 1.876 43.562 42.059 -0.622 0.000 1.272 203 L HN 0.617 nan 8.230 nan 0.000 0.421 204 M N 2.856 122.353 119.600 -0.171 0.000 2.151 204 M HA 0.425 4.905 4.480 0.000 0.000 0.290 204 M C -0.044 176.169 176.300 -0.146 0.000 0.965 204 M CA -0.474 54.747 55.300 -0.132 0.000 0.930 204 M CB 1.684 34.239 32.600 -0.076 0.000 1.560 204 M HN 0.653 nan 8.290 nan 0.000 0.438 205 G N 2.735 111.432 108.800 -0.172 0.000 2.484 205 G HA2 0.432 4.392 3.960 0.000 0.000 0.235 205 G HA3 0.432 4.392 3.960 0.000 0.000 0.235 205 G C 0.068 174.902 174.900 -0.110 0.000 1.282 205 G CA 0.209 45.206 45.100 -0.171 0.000 0.857 205 G HN 0.930 nan 8.290 nan 0.000 0.571 206 A N 0.710 123.476 122.820 -0.091 0.000 2.573 206 A HA 0.648 4.968 4.320 0.000 0.000 0.269 206 A C 0.375 177.934 177.584 -0.042 0.000 0.901 206 A CA 0.538 52.539 52.037 -0.060 0.000 1.066 206 A CB -0.021 18.947 19.000 -0.053 0.000 1.221 206 A HN 1.911 nan 8.150 nan 0.000 0.483 207 S N -1.819 113.854 115.700 -0.045 0.000 2.578 207 S HA 0.377 4.847 4.470 0.000 0.000 0.272 207 S C 0.341 174.928 174.600 -0.022 0.000 1.145 207 S CA 0.188 58.378 58.200 -0.016 0.000 0.835 207 S CB 0.976 64.188 63.200 0.020 0.000 1.104 207 S HN 0.228 nan 8.310 nan 0.000 0.458 208 E N 0.320 120.520 120.200 -0.000 0.000 2.118 208 E HA -0.201 4.150 4.350 0.000 0.000 0.195 208 E C 1.449 178.047 176.600 -0.003 0.000 0.992 208 E CA 1.734 58.130 56.400 -0.007 0.000 0.804 208 E CB -0.258 29.449 29.700 0.011 0.000 0.741 208 E HN 0.702 nan 8.360 nan 0.000 0.458 209 Y N 0.947 121.203 120.300 -0.074 0.000 2.089 209 Y HA -0.259 4.291 4.550 0.000 0.000 0.282 209 Y C 2.725 178.554 175.900 -0.119 0.000 1.139 209 Y CA 2.524 60.575 58.100 -0.082 0.000 1.123 209 Y CB -0.635 37.782 38.460 -0.071 0.000 0.980 209 Y HN 0.194 nan 8.280 nan 0.000 0.493 210 T N -1.391 113.007 114.554 -0.260 0.000 2.746 210 T HA -0.177 4.173 4.350 0.000 0.000 0.267 210 T C 1.376 175.821 174.700 -0.424 0.000 1.039 210 T CA 1.544 63.400 62.100 -0.407 0.000 1.142 210 T CB -0.594 68.135 68.868 -0.233 0.000 0.866 210 T HN 0.332 nan 8.240 nan 0.000 0.444 211 N N 0.969 119.503 118.700 -0.275 0.000 2.501 211 N HA 0.103 4.843 4.740 0.000 0.000 0.195 211 N C 0.952 176.330 175.510 -0.221 0.000 1.213 211 N CA 0.572 53.478 53.050 -0.239 0.000 0.864 211 N CB 0.033 38.438 38.487 -0.137 0.000 0.999 211 N HN 0.540 nan 8.380 nan 0.000 0.454 212 T N -0.297 114.094 114.554 -0.273 0.000 2.955 212 T HA 0.250 4.601 4.350 0.000 0.000 0.251 212 T C 1.934 176.487 174.700 -0.244 0.000 1.002 212 T CA -0.351 61.627 62.100 -0.203 0.000 0.970 212 T CB 0.616 69.396 68.868 -0.146 0.000 1.091 212 T HN 0.033 nan 8.240 nan 0.000 0.495 213 L N 0.732 121.711 121.223 -0.407 0.000 2.151 213 L HA -0.116 4.224 4.340 0.000 0.000 0.215 213 L C 1.394 178.227 176.870 -0.062 0.000 1.084 213 L CA 1.717 56.342 54.840 -0.358 0.000 0.764 213 L CB -0.588 41.145 42.059 -0.542 0.000 0.891 213 L HN 0.364 nan 8.230 nan 0.000 0.435 214 F N -0.370 119.376 119.950 -0.340 0.000 2.696 214 F HA 0.036 4.563 4.527 0.001 0.000 0.296 214 F C 1.577 177.215 175.800 -0.269 0.000 1.181 214 F CA -0.276 57.501 58.000 -0.372 0.000 1.411 214 F CB 0.047 38.689 39.000 -0.597 0.000 1.014 214 F HN 0.045 nan 8.300 nan 0.000 0.512 215 K N 0.171 120.558 120.400 -0.022 0.000 2.374 215 K HA 0.102 4.422 4.320 0.000 0.000 0.196 215 K C 0.034 176.605 176.600 -0.049 0.000 1.023 215 K CA 0.130 56.392 56.287 -0.041 0.000 1.103 215 K CB 0.139 32.617 32.500 -0.037 0.000 0.848 215 K HN 0.219 nan 8.250 nan 0.000 0.528 216 N N 0.964 119.631 118.700 -0.055 0.000 2.404 216 N HA 0.067 4.807 4.740 0.000 0.000 0.297 216 N C 0.217 175.664 175.510 -0.104 0.000 1.163 216 N CA -0.328 52.688 53.050 -0.056 0.000 0.864 216 N CB 1.252 39.718 38.487 -0.034 0.000 1.247 216 N HN 0.171 nan 8.380 nan 0.000 0.510 217 N N -0.800 117.851 118.700 -0.082 0.000 2.353 217 N HA -0.031 4.709 4.740 0.000 0.000 0.185 217 N C -0.527 174.929 175.510 -0.090 0.000 1.098 217 N CA 0.224 53.216 53.050 -0.097 0.000 0.872 217 N CB 0.573 39.036 38.487 -0.040 0.000 0.970 217 N HN 0.403 nan 8.380 nan 0.000 0.467 218 Q N 1.305 121.065 119.800 -0.066 0.000 2.337 218 Q HA 0.443 4.783 4.340 0.000 0.000 0.264 218 Q C -1.682 174.301 176.000 -0.027 0.000 1.007 218 Q CA -0.661 55.115 55.803 -0.045 0.000 0.727 218 Q CB 2.710 31.434 28.738 -0.023 0.000 1.256 218 Q HN 0.034 nan 8.270 nan 0.000 0.467 219 V N 0.989 120.891 119.914 -0.021 0.000 3.007 219 V HA 0.646 4.766 4.120 0.000 0.000 0.311 219 V C -0.446 175.684 176.094 0.061 0.000 1.120 219 V CA -0.680 61.640 62.300 0.034 0.000 0.980 219 V CB 2.538 34.426 31.823 0.108 0.000 1.033 219 V HN 0.665 nan 8.190 nan 0.000 0.429 220 T N 4.174 118.771 114.554 0.073 0.000 2.937 220 T HA 0.639 4.989 4.350 0.000 0.000 0.297 220 T C -0.654 174.113 174.700 0.112 0.000 0.991 220 T CA -0.146 62.011 62.100 0.094 0.000 0.990 220 T CB 0.958 69.864 68.868 0.063 0.000 0.991 220 T HN 0.421 nan 8.240 nan 0.000 0.440 221 I N 2.878 123.553 120.570 0.175 0.000 2.412 221 I HA 0.468 4.638 4.170 0.000 0.000 0.296 221 I C -0.302 175.995 176.117 0.301 0.000 0.987 221 I CA -0.714 60.692 61.300 0.176 0.000 1.180 221 I CB 1.406 39.451 38.000 0.074 0.000 1.340 221 I HN 0.460 nan 8.210 nan 0.000 0.455 222 D N 5.206 125.740 120.400 0.223 0.000 2.619 222 D HA 0.502 5.142 4.640 0.000 0.000 0.241 222 D C -1.083 175.360 176.300 0.239 0.000 1.087 222 D CA -0.210 53.925 54.000 0.225 0.000 0.851 222 D CB 3.236 44.109 40.800 0.122 0.000 1.474 222 D HN 0.060 nan 8.370 nan 0.000 0.478 223 V N 3.267 123.360 119.914 0.298 0.000 2.447 223 V HA 0.278 4.398 4.120 0.000 0.000 0.292 223 V C -0.531 175.698 176.094 0.225 0.000 1.021 223 V CA -0.890 61.570 62.300 0.266 0.000 0.850 223 V CB 1.670 33.717 31.823 0.374 0.000 1.005 223 V HN 0.395 nan 8.190 nan 0.000 0.426 224 N N 4.754 123.527 118.700 0.121 0.000 2.399 224 N HA 0.703 5.443 4.740 0.000 0.000 0.295 224 N C -1.235 174.292 175.510 0.029 0.000 1.048 224 N CA -0.527 52.563 53.050 0.066 0.000 0.886 224 N CB 2.698 41.196 38.487 0.019 0.000 1.185 224 N HN 0.324 nan 8.380 nan 0.000 0.487 225 L N 1.336 122.568 121.223 0.016 0.000 2.381 225 L HA 0.641 4.981 4.340 0.000 0.000 0.274 225 L C -0.362 176.372 176.870 -0.228 0.000 0.988 225 L CA -0.877 53.878 54.840 -0.143 0.000 0.824 225 L CB 1.501 43.559 42.059 -0.002 0.000 1.263 225 L HN 0.656 nan 8.230 nan 0.000 0.410 226 A N 3.568 126.138 122.820 -0.417 0.000 2.343 226 A HA 0.900 5.220 4.320 0.000 0.000 0.316 226 A C -1.297 176.063 177.584 -0.374 0.000 1.104 226 A CA -0.312 51.593 52.037 -0.221 0.000 0.768 226 A CB 0.601 19.511 19.000 -0.150 0.000 1.213 226 A HN 0.398 nan 8.150 nan 0.000 0.456 227 F N 1.107 121.135 119.950 0.131 0.000 2.538 227 F HA 0.508 5.035 4.527 -0.000 0.000 0.325 227 F C 0.518 176.426 175.800 0.179 0.000 1.066 227 F CA -0.938 57.163 58.000 0.168 0.000 0.946 227 F CB 1.485 40.632 39.000 0.246 0.000 1.199 227 F HN 0.704 nan 8.300 nan 0.000 0.473 228 D N -0.625 119.973 120.400 0.331 0.000 2.478 228 D HA 0.069 4.709 4.640 0.000 0.000 0.274 228 D C 0.651 177.131 176.300 0.300 0.000 1.234 228 D CA -0.557 53.575 54.000 0.221 0.000 1.069 228 D CB -0.123 40.765 40.800 0.148 0.000 1.113 228 D HN 0.690 nan 8.370 nan 0.000 0.571 229 N N -2.038 116.780 118.700 0.196 0.000 2.585 229 N HA -0.155 4.585 4.740 0.000 0.000 0.188 229 N C 0.527 176.210 175.510 0.287 0.000 1.102 229 N CA 0.951 54.140 53.050 0.231 0.000 0.920 229 N CB -0.430 38.127 38.487 0.116 0.000 0.963 229 N HN 0.510 nan 8.380 nan 0.000 0.447 230 T N -4.812 109.889 114.554 0.245 0.000 3.182 230 T HA 0.439 4.789 4.350 0.000 0.000 0.277 230 T C 1.198 176.014 174.700 0.192 0.000 1.013 230 T CA 0.013 62.230 62.100 0.195 0.000 0.900 230 T CB 0.449 69.403 68.868 0.144 0.000 1.098 230 T HN 0.297 nan 8.240 nan 0.000 0.543 231 G N 1.712 110.660 108.800 0.246 0.000 2.143 231 G HA2 -0.227 3.733 3.960 0.000 0.000 0.248 231 G HA3 -0.227 3.733 3.960 0.000 0.000 0.248 231 G C -0.133 174.963 174.900 0.327 0.000 0.991 231 G CA -0.215 45.000 45.100 0.192 0.000 0.689 231 G HN 0.624 nan 8.290 nan 0.000 0.522 232 Q N 0.027 120.005 119.800 0.296 0.000 2.259 232 Q HA 0.455 4.795 4.340 0.000 0.000 0.249 232 Q C 0.941 177.074 176.000 0.223 0.000 0.914 232 Q CA -0.712 55.224 55.803 0.221 0.000 0.904 232 Q CB 1.441 30.256 28.738 0.127 0.000 1.213 232 Q HN 0.304 nan 8.270 nan 0.000 0.428 233 I N 2.799 123.429 120.570 0.100 0.000 2.648 233 I HA 0.005 4.175 4.170 0.000 0.000 0.284 233 I C 0.577 176.633 176.117 -0.102 0.000 1.153 233 I CA 0.119 61.335 61.300 -0.140 0.000 1.426 233 I CB 0.196 38.102 38.000 -0.157 0.000 1.381 233 I HN 0.503 nan 8.210 nan 0.000 0.571 234 I N 6.476 126.937 120.570 -0.182 0.000 2.310 234 I HA 0.038 4.208 4.170 0.000 0.000 0.287 234 I C 1.615 177.600 176.117 -0.219 0.000 1.073 234 I CA -0.222 60.981 61.300 -0.162 0.000 1.216 234 I CB 1.028 38.894 38.000 -0.223 0.000 1.415 234 I HN 0.685 nan 8.210 nan 0.000 0.480 235 T N 2.712 117.204 114.554 -0.103 0.000 2.665 235 T HA -0.312 4.039 4.350 0.000 0.000 0.268 235 T C 1.758 176.428 174.700 -0.051 0.000 1.035 235 T CA 1.741 63.801 62.100 -0.066 0.000 1.151 235 T CB -0.625 68.244 68.868 0.002 0.000 0.862 235 T HN 0.663 nan 8.240 nan 0.000 0.438 236 Y N 1.381 121.664 120.300 -0.028 0.000 2.574 236 Y HA 0.338 4.888 4.550 0.000 0.000 0.294 236 Y C 1.739 177.625 175.900 -0.023 0.000 1.142 236 Y CA 0.111 58.197 58.100 -0.023 0.000 1.314 236 Y CB -0.613 37.837 38.460 -0.018 0.000 0.991 236 Y HN 0.226 nan 8.280 nan 0.000 0.555 237 L N -0.561 120.322 121.223 -0.566 0.000 2.609 237 L HA 0.248 4.588 4.340 0.000 0.000 0.230 237 L C 0.356 177.096 176.870 -0.217 0.000 1.087 237 L CA -0.092 54.490 54.840 -0.431 0.000 0.874 237 L CB 0.142 41.849 42.059 -0.587 0.000 1.114 237 L HN -0.005 nan 8.230 nan 0.000 0.488 238 S N -1.332 114.251 115.700 -0.194 0.000 2.593 238 S HA 0.258 4.728 4.470 0.000 0.000 0.297 238 S C 1.023 175.582 174.600 -0.067 0.000 1.112 238 S CA -0.605 57.514 58.200 -0.135 0.000 1.043 238 S CB 2.060 65.144 63.200 -0.194 0.000 1.054 238 S HN -0.030 nan 8.310 nan 0.000 0.516 239 S N 0.662 116.343 115.700 -0.031 0.000 2.402 239 S HA -0.024 4.446 4.470 0.000 0.000 0.229 239 S C 0.623 175.217 174.600 -0.010 0.000 1.021 239 S CA 0.424 58.623 58.200 -0.001 0.000 0.974 239 S CB -0.280 62.942 63.200 0.037 0.000 0.800 239 S HN 0.534 nan 8.310 nan 0.000 0.484 240 L N 2.629 123.838 121.223 -0.022 0.000 2.319 240 L HA 0.240 4.580 4.340 0.000 0.000 0.280 240 L C 0.617 177.465 176.870 -0.036 0.000 1.099 240 L CA 0.235 55.061 54.840 -0.024 0.000 0.828 240 L CB 0.494 42.541 42.059 -0.021 0.000 1.150 240 L HN -0.225 nan 8.230 nan 0.000 0.442 241 K N 2.358 122.743 120.400 -0.024 0.000 2.374 241 K HA 0.238 4.558 4.320 0.000 0.000 0.196 241 K C -0.168 176.423 176.600 -0.016 0.000 1.023 241 K CA 0.211 56.487 56.287 -0.019 0.000 1.103 241 K CB -0.041 32.452 32.500 -0.012 0.000 0.848 241 K HN 0.689 nan 8.250 nan 0.000 0.528 242 S N 0.389 116.078 115.700 -0.019 0.000 2.521 242 S HA 0.361 4.831 4.470 0.000 0.000 0.295 242 S C -0.430 174.161 174.600 -0.014 0.000 1.098 242 S CA -1.088 57.103 58.200 -0.015 0.000 0.999 242 S CB 1.858 65.047 63.200 -0.018 0.000 1.034 242 S HN 0.040 nan 8.310 nan 0.000 0.483 243 N N 1.584 120.278 118.700 -0.010 0.000 2.479 243 N HA 0.260 5.000 4.740 0.000 0.000 0.257 243 N C -0.288 175.224 175.510 0.003 0.000 1.232 243 N CA -0.218 52.830 53.050 -0.004 0.000 0.920 243 N CB 0.078 38.563 38.487 -0.003 0.000 1.105 243 N HN 0.677 nan 8.380 nan 0.000 0.444 244 L N 1.706 122.944 121.223 0.024 0.000 2.475 244 L HA 0.343 4.683 4.340 0.000 0.000 0.253 244 L C 0.907 177.755 176.870 -0.036 0.000 1.198 244 L CA -0.251 54.611 54.840 0.036 0.000 0.814 244 L CB 0.299 42.409 42.059 0.085 0.000 1.134 244 L HN 0.650 nan 8.230 nan 0.000 0.478 245 N N -1.191 117.499 118.700 -0.016 0.000 3.179 245 N HA 0.385 5.125 4.740 0.000 0.000 0.250 245 N C -1.213 174.261 175.510 -0.060 0.000 1.507 245 N CA -0.611 52.336 53.050 -0.172 0.000 0.883 245 N CB 1.109 39.546 38.487 -0.083 0.000 1.435 245 N HN 0.234 nan 8.380 nan 0.000 0.532 246 F N 1.153 121.124 119.950 0.036 0.000 2.435 246 F HA 0.232 4.759 4.527 0.000 0.000 0.316 246 F C 1.488 177.257 175.800 -0.053 0.000 1.220 246 F CA -0.424 57.542 58.000 -0.056 0.000 1.241 246 F CB 0.579 39.559 39.000 -0.034 0.000 1.234 246 F HN 0.168 nan 8.300 nan 0.000 0.569 247 K N 1.439 121.790 120.400 -0.082 0.000 2.297 247 K HA 0.053 4.373 4.320 0.000 0.000 0.286 247 K C -1.263 175.343 176.600 0.010 0.000 1.053 247 K CA -0.303 55.799 56.287 -0.308 0.000 0.940 247 K CB 0.505 32.532 32.500 -0.788 0.000 1.019 247 K HN 0.494 nan 8.250 nan 0.000 0.475 248 D N 4.434 124.946 120.400 0.186 0.000 2.400 248 D HA 0.235 4.875 4.640 0.000 0.000 0.272 248 D C -0.477 175.934 176.300 0.184 0.000 1.220 248 D CA -0.097 53.993 54.000 0.150 0.000 0.897 248 D CB -0.242 40.655 40.800 0.161 0.000 1.134 248 D HN 0.984 nan 8.370 nan 0.000 0.507 249 N N 0.839 119.617 118.700 0.131 0.000 1.404 249 N HA -0.263 4.477 4.740 0.000 0.000 0.158 249 N C 0.318 176.011 175.510 0.305 0.000 0.802 249 N CA 1.006 54.144 53.050 0.147 0.000 1.056 249 N CB -0.516 38.038 38.487 0.112 0.000 1.314 249 N HN 0.305 nan 8.380 nan 0.000 0.482 250 Q N 1.372 121.334 119.800 0.269 0.000 2.319 250 Q HA 0.281 4.621 4.340 0.000 0.000 0.202 250 Q C -0.439 175.669 176.000 0.180 0.000 0.896 250 Q CA 0.584 56.560 55.803 0.289 0.000 0.942 250 Q CB 0.079 28.885 28.738 0.113 0.000 1.083 250 Q HN 0.338 nan 8.270 nan 0.000 0.510 251 N N -0.048 118.817 118.700 0.275 0.000 2.619 251 N HA 0.417 5.158 4.740 0.000 0.000 0.294 251 N C -0.253 175.475 175.510 0.363 0.000 1.279 251 N CA -0.594 52.545 53.050 0.148 0.000 0.867 251 N CB 1.014 39.555 38.487 0.090 0.000 1.329 251 N HN -0.012 nan 8.380 nan 0.000 0.557 252 M N 1.296 121.015 119.600 0.198 0.000 2.180 252 M HA 0.303 4.783 4.480 0.000 0.000 0.358 252 M C 0.425 176.847 176.300 0.202 0.000 1.233 252 M CA -0.503 54.969 55.300 0.285 0.000 1.114 252 M CB 1.119 33.784 32.600 0.109 0.000 1.594 252 M HN 0.556 nan 8.290 nan 0.000 0.467 253 A N 2.970 125.921 122.820 0.219 0.000 2.507 253 A HA 0.288 4.608 4.320 0.000 0.000 0.235 253 A C 0.121 177.759 177.584 0.090 0.000 1.070 253 A CA 0.142 52.273 52.037 0.155 0.000 0.768 253 A CB 0.064 19.184 19.000 0.200 0.000 1.011 253 A HN 0.771 nan 8.150 nan 0.000 0.502 254 T N 0.609 115.208 114.554 0.076 0.000 2.829 254 T HA 0.688 5.038 4.350 0.000 0.000 0.282 254 T C 0.339 175.066 174.700 0.045 0.000 0.990 254 T CA 0.736 62.865 62.100 0.049 0.000 1.028 254 T CB 1.286 70.180 68.868 0.044 0.000 0.951 254 T HN 2.113 nan 8.240 nan 0.000 0.460 255 G N 1.640 110.457 108.800 0.028 0.000 2.392 255 G HA2 0.060 4.021 3.960 0.000 0.000 0.677 255 G HA3 0.060 4.021 3.960 0.000 0.000 0.677 255 G C -0.562 174.346 174.900 0.013 0.000 1.334 255 G CA -1.144 43.974 45.100 0.030 0.000 0.961 255 G HN 0.724 nan 8.290 nan 0.000 0.616 256 T N 0.921 115.488 114.554 0.022 0.000 2.851 256 T HA 0.474 4.824 4.350 0.000 0.000 0.298 256 T C 0.966 175.675 174.700 0.014 0.000 0.977 256 T CA 0.257 62.365 62.100 0.014 0.000 1.126 256 T CB 0.479 69.364 68.868 0.028 0.000 0.916 256 T HN 0.491 nan 8.240 nan 0.000 0.529 257 I N 3.153 123.706 120.570 -0.029 0.000 2.342 257 I HA 0.153 4.323 4.170 0.000 0.000 0.291 257 I C 0.601 176.746 176.117 0.048 0.000 1.010 257 I CA -0.356 60.919 61.300 -0.043 0.000 1.308 257 I CB 1.203 39.061 38.000 -0.235 0.000 1.400 257 I HN 0.540 nan 8.210 nan 0.000 0.488 258 T N 5.047 119.671 114.554 0.117 0.000 3.151 258 T HA 0.193 4.543 4.350 0.000 0.000 0.332 258 T C -0.098 174.692 174.700 0.150 0.000 1.245 258 T CA -0.045 62.125 62.100 0.117 0.000 1.019 258 T CB 0.056 68.990 68.868 0.110 0.000 1.109 258 T HN 0.747 nan 8.240 nan 0.000 0.621 259 S N 1.767 117.549 115.700 0.136 0.000 3.088 259 S HA -0.083 4.387 4.470 0.000 0.000 0.857 259 S C 0.444 175.186 174.600 0.235 0.000 1.010 259 S CA 0.093 58.389 58.200 0.160 0.000 1.289 259 S CB -0.780 62.504 63.200 0.139 0.000 0.917 259 S HN 1.127 nan 8.310 nan 0.000 0.254 260 A N 5.065 128.024 122.820 0.232 0.000 2.616 260 A HA 0.376 4.696 4.320 0.000 0.000 0.294 260 A C 1.285 179.040 177.584 0.285 0.000 1.091 260 A CA 0.613 52.884 52.037 0.389 0.000 0.971 260 A CB 0.017 19.154 19.000 0.229 0.000 1.222 260 A HN 0.817 nan 8.150 nan 0.000 0.521 261 K N 0.343 120.825 120.400 0.136 0.000 2.113 261 K HA -0.162 4.158 4.320 0.000 0.000 0.208 261 K C 1.771 178.328 176.600 -0.072 0.000 1.047 261 K CA 1.700 57.982 56.287 -0.007 0.000 0.928 261 K CB -0.314 32.219 32.500 0.054 0.000 0.716 261 K HN 0.464 nan 8.250 nan 0.000 0.446 262 G N -0.420 108.352 108.800 -0.047 0.000 2.586 262 G HA2 -0.176 3.784 3.960 0.000 0.000 0.215 262 G HA3 -0.176 3.784 3.960 0.000 0.000 0.215 262 G C 0.884 175.599 174.900 -0.309 0.000 1.128 262 G CA 0.292 45.274 45.100 -0.198 0.000 0.774 262 G HN 0.271 nan 8.290 nan 0.000 0.543 263 F N -0.133 119.783 119.950 -0.058 0.000 2.749 263 F HA 0.405 4.932 4.527 -0.000 0.000 0.300 263 F C 1.428 177.201 175.800 -0.046 0.000 1.103 263 F CA -0.301 57.683 58.000 -0.028 0.000 1.342 263 F CB 0.171 39.176 39.000 0.009 0.000 1.098 263 F HN -0.058 nan 8.300 nan 0.000 0.586 264 M N 1.111 120.646 119.600 -0.107 0.000 2.228 264 M HA 0.221 4.701 4.480 0.000 0.000 0.326 264 M C -2.370 173.891 176.300 -0.066 0.000 1.122 264 M CA -2.368 52.711 55.300 -0.368 0.000 1.161 264 M CB -0.373 31.531 32.600 -1.159 0.000 1.437 264 M HN -0.283 nan 8.290 nan 0.000 0.465 265 P HA 0.064 nan 4.420 nan 0.000 0.276 265 P C -0.335 177.075 177.300 0.184 0.000 1.230 265 P CA -0.185 62.862 63.100 -0.089 0.000 0.776 265 P CB 0.498 31.919 31.700 -0.466 0.000 0.888 266 S N 1.945 117.824 115.700 0.299 0.000 2.546 266 S HA 0.021 4.491 4.470 0.000 0.000 0.290 266 S C 1.414 176.101 174.600 0.146 0.000 1.290 266 S CA 0.325 58.630 58.200 0.175 0.000 1.069 266 S CB -0.358 62.869 63.200 0.045 0.000 0.846 266 S HN 0.588 nan 8.310 nan 0.000 0.495 267 T N 2.121 116.777 114.554 0.171 0.000 3.085 267 T HA -0.020 4.330 4.350 0.000 0.000 0.263 267 T C 1.592 176.314 174.700 0.037 0.000 1.127 267 T CA 1.144 63.319 62.100 0.125 0.000 1.103 267 T CB -0.463 68.529 68.868 0.207 0.000 0.921 267 T HN 0.616 nan 8.240 nan 0.000 0.510 268 T N 1.821 116.373 114.554 -0.002 0.000 2.852 268 T HA 0.286 4.636 4.350 0.000 0.000 0.256 268 T C 2.479 177.097 174.700 -0.137 0.000 1.038 268 T CA 0.904 62.977 62.100 -0.044 0.000 1.141 268 T CB -0.554 68.291 68.868 -0.038 0.000 0.869 268 T HN 0.550 nan 8.240 nan 0.000 0.439 269 A N 0.619 123.270 122.820 -0.281 0.000 1.898 269 A HA 0.127 4.447 4.320 0.000 0.000 0.214 269 A C 0.337 177.538 177.584 -0.638 0.000 1.183 269 A CA 0.683 52.377 52.037 -0.571 0.000 0.622 269 A CB -0.412 18.000 19.000 -0.980 0.000 0.824 269 A HN 0.621 nan 8.150 nan 0.000 0.444 270 Y N 0.042 120.294 120.300 -0.078 0.000 2.686 270 Y HA 0.428 4.978 4.550 -0.000 0.000 0.331 270 Y C -2.783 172.985 175.900 -0.220 0.000 0.996 270 Y CA -2.927 55.072 58.100 -0.168 0.000 1.293 270 Y CB 0.811 39.137 38.460 -0.224 0.000 1.092 270 Y HN 0.126 nan 8.280 nan 0.000 0.524 271 P HA 0.170 nan 4.420 nan 0.000 0.276 271 P C -0.644 176.557 177.300 -0.166 0.000 1.252 271 P CA -0.381 62.678 63.100 -0.068 0.000 0.802 271 P CB 0.948 32.646 31.700 -0.003 0.000 1.035 272 F N -0.120 119.809 119.950 -0.035 0.000 2.371 272 F HA 0.315 4.842 4.527 0.000 0.000 0.329 272 F C 1.164 176.922 175.800 -0.070 0.000 1.107 272 F CA -0.431 57.535 58.000 -0.058 0.000 1.137 272 F CB 0.274 39.240 39.000 -0.057 0.000 1.214 272 F HN 0.087 nan 8.300 nan 0.000 0.536 273 I N 1.823 122.458 120.570 0.108 0.000 2.668 273 I HA -0.095 4.075 4.170 0.000 0.000 0.285 273 I C 1.145 177.266 176.117 0.006 0.000 1.168 273 I CA 0.682 61.968 61.300 -0.022 0.000 1.424 273 I CB 0.738 38.709 38.000 -0.047 0.000 1.377 273 I HN 0.730 nan 8.210 nan 0.000 0.560 274 T N 5.487 120.019 114.554 -0.037 0.000 2.969 274 T HA 0.142 4.492 4.350 0.000 0.000 0.250 274 T C -0.232 174.552 174.700 0.140 0.000 1.021 274 T CA 0.134 62.278 62.100 0.073 0.000 1.003 274 T CB 0.172 69.134 68.868 0.156 0.000 1.040 274 T HN 0.513 nan 8.240 nan 0.000 0.492 275 Y N -2.008 118.309 120.300 0.029 0.000 2.576 275 Y HA 0.826 5.375 4.550 -0.000 0.000 0.346 275 Y C 1.262 177.177 175.900 0.025 0.000 1.018 275 Y CA -1.253 56.861 58.100 0.023 0.000 1.050 275 Y CB 0.701 39.172 38.460 0.020 0.000 1.280 275 Y HN -0.131 nan 8.280 nan 0.000 0.474 276 A N 0.743 123.670 122.820 0.179 0.000 1.909 276 A HA -0.293 4.027 4.320 0.000 0.000 0.221 276 A C 1.936 179.551 177.584 0.053 0.000 1.223 276 A CA 3.187 55.282 52.037 0.097 0.000 0.658 276 A CB -1.484 17.583 19.000 0.112 0.000 0.831 276 A HN 0.943 nan 8.150 nan 0.000 0.462 277 T N -1.136 113.499 114.554 0.135 0.000 3.086 277 T HA 0.127 4.477 4.350 0.000 0.000 0.250 277 T C 0.520 175.197 174.700 -0.040 0.000 1.074 277 T CA 0.282 62.430 62.100 0.080 0.000 0.988 277 T CB -0.466 68.495 68.868 0.155 0.000 0.988 277 T HN 0.583 nan 8.240 nan 0.000 0.530 278 E N 1.408 121.375 120.200 -0.388 0.000 2.493 278 E HA -0.001 4.349 4.350 0.000 0.000 0.255 278 E C 1.280 177.762 176.600 -0.196 0.000 0.999 278 E CA 0.321 56.403 56.400 -0.531 0.000 0.934 278 E CB 0.740 29.792 29.700 -1.081 0.000 0.940 278 E HN 0.515 nan 8.360 nan 0.000 0.473 279 T N 2.144 116.652 114.554 -0.076 0.000 2.939 279 T HA 0.022 4.372 4.350 0.000 0.000 0.254 279 T C 1.253 175.970 174.700 0.028 0.000 1.041 279 T CA -0.080 62.025 62.100 0.010 0.000 1.142 279 T CB -0.066 68.835 68.868 0.055 0.000 0.874 279 T HN 0.615 nan 8.240 nan 0.000 0.452 280 L N 1.948 123.169 121.223 -0.003 0.000 3.795 280 L HA -0.177 4.163 4.340 0.000 0.000 0.489 280 L C 0.227 177.112 176.870 0.025 0.000 1.259 280 L CA -0.283 54.546 54.840 -0.019 0.000 0.765 280 L CB -1.495 40.504 42.059 -0.099 0.000 1.519 280 L HN 0.317 nan 8.230 nan 0.000 0.842 281 N N 0.549 119.333 118.700 0.141 0.000 2.550 281 N HA -0.093 4.647 4.740 0.000 0.000 0.186 281 N C 1.295 176.953 175.510 0.245 0.000 1.110 281 N CA 1.157 54.390 53.050 0.306 0.000 0.912 281 N CB 0.139 38.779 38.487 0.256 0.000 0.968 281 N HN 0.612 nan 8.380 nan 0.000 0.448 282 E N -0.066 120.203 120.200 0.115 0.000 2.482 282 E HA -0.021 4.329 4.350 0.000 0.000 0.196 282 E C 0.297 176.956 176.600 0.099 0.000 1.047 282 E CA 0.468 56.942 56.400 0.124 0.000 0.869 282 E CB 0.027 29.784 29.700 0.096 0.000 0.836 282 E HN 0.187 nan 8.360 nan 0.000 0.520 283 D N -0.476 119.856 120.400 -0.114 0.000 2.328 283 D HA 0.019 4.659 4.640 0.000 0.000 0.226 283 D C -0.666 175.275 176.300 -0.599 0.000 1.066 283 D CA 0.277 54.062 54.000 -0.358 0.000 0.861 283 D CB 0.024 40.504 40.800 -0.533 0.000 0.912 283 D HN 0.240 nan 8.370 nan 0.000 0.521 284 Y N -0.244 119.933 120.300 -0.205 0.000 2.429 284 Y HA 0.514 5.065 4.550 0.000 0.000 0.342 284 Y C 0.257 175.871 175.900 -0.477 0.000 1.004 284 Y CA -0.985 56.860 58.100 -0.425 0.000 1.075 284 Y CB 1.923 40.082 38.460 -0.503 0.000 1.214 284 Y HN -0.322 nan 8.280 nan 0.000 0.455 285 I N 3.426 123.735 120.570 -0.434 0.000 2.436 285 I HA 0.348 4.518 4.170 0.000 0.000 0.289 285 I C -1.306 174.532 176.117 -0.465 0.000 1.010 285 I CA -0.835 60.302 61.300 -0.271 0.000 1.098 285 I CB 1.355 39.303 38.000 -0.085 0.000 1.266 285 I HN 0.522 nan 8.210 nan 0.000 0.434 286 Y N 3.812 124.152 120.300 0.067 0.000 2.468 286 Y HA 0.852 5.403 4.550 0.000 0.000 0.342 286 Y C 0.679 176.647 175.900 0.113 0.000 1.021 286 Y CA -0.538 57.570 58.100 0.013 0.000 1.079 286 Y CB 2.143 40.591 38.460 -0.020 0.000 1.226 286 Y HN 0.641 nan 8.280 nan 0.000 0.460 287 G N 0.600 109.524 108.800 0.207 0.000 2.588 287 G HA2 0.555 4.515 3.960 0.000 0.000 0.281 287 G HA3 0.555 4.515 3.960 0.000 0.000 0.281 287 G C -1.873 173.105 174.900 0.131 0.000 1.223 287 G CA -0.757 44.535 45.100 0.320 0.000 0.871 287 G HN 0.508 nan 8.290 nan 0.000 0.492 288 E N -1.800 118.543 120.200 0.238 0.000 2.380 288 E HA 0.521 4.871 4.350 0.000 0.000 0.281 288 E C -0.691 175.936 176.600 0.045 0.000 0.999 288 E CA -0.720 55.683 56.400 0.005 0.000 0.800 288 E CB 2.064 31.742 29.700 -0.037 0.000 1.228 288 E HN 1.086 nan 8.360 nan 0.000 0.436 289 C N 0.413 119.607 119.300 -0.176 0.000 3.295 289 C HA 0.825 5.285 4.460 0.000 0.000 0.370 289 C C -1.436 173.272 174.990 -0.470 0.000 1.974 289 C CA -0.635 58.340 59.018 -0.072 0.000 1.282 289 C CB 0.333 28.179 27.740 0.176 0.000 2.380 289 C HN 0.751 nan 8.230 nan 0.000 0.443 290 Y N -1.404 119.003 120.300 0.178 0.000 2.615 290 Y HA 0.636 5.186 4.550 -0.000 0.000 0.341 290 Y C -0.943 175.105 175.900 0.247 0.000 1.089 290 Y CA -0.703 57.513 58.100 0.193 0.000 1.049 290 Y CB 1.447 39.987 38.460 0.133 0.000 1.296 290 Y HN 0.852 nan 8.280 nan 0.000 0.470 291 Y N 1.908 122.403 120.300 0.325 0.000 2.350 291 Y HA 0.482 5.032 4.550 -0.000 0.000 0.338 291 Y C -0.853 175.226 175.900 0.298 0.000 0.961 291 Y CA -1.473 56.792 58.100 0.274 0.000 1.100 291 Y CB 1.384 40.007 38.460 0.272 0.000 1.179 291 Y HN 0.538 nan 8.280 nan 0.000 0.454 292 K N 5.483 125.588 120.400 -0.492 0.000 2.264 292 K HA 0.381 4.701 4.320 0.000 0.000 0.277 292 K C -0.200 176.029 176.600 -0.618 0.000 1.067 292 K CA -0.371 55.714 56.287 -0.335 0.000 0.900 292 K CB 0.577 32.972 32.500 -0.174 0.000 1.124 292 K HN 0.849 nan 8.250 nan 0.000 0.469 293 S N 2.603 118.171 115.700 -0.219 0.000 2.624 293 S HA 0.038 4.508 4.470 0.000 0.000 0.263 293 S C 1.168 175.764 174.600 -0.007 0.000 1.287 293 S CA -0.267 57.909 58.200 -0.040 0.000 0.990 293 S CB 1.164 64.538 63.200 0.290 0.000 0.950 293 S HN 0.607 nan 8.310 nan 0.000 0.561 294 T N 1.854 116.439 114.554 0.051 0.000 2.737 294 T HA -0.193 4.157 4.350 0.000 0.000 0.269 294 T C 1.617 176.338 174.700 0.035 0.000 1.040 294 T CA 2.068 64.190 62.100 0.037 0.000 1.142 294 T CB -1.025 67.874 68.868 0.052 0.000 0.861 294 T HN 0.910 nan 8.240 nan 0.000 0.456 295 N N 0.245 118.981 118.700 0.060 0.000 2.461 295 N HA 0.195 4.935 4.740 0.000 0.000 0.188 295 N C 1.357 176.887 175.510 0.034 0.000 1.134 295 N CA 0.499 53.578 53.050 0.048 0.000 0.878 295 N CB 0.164 38.688 38.487 0.063 0.000 0.972 295 N HN 0.436 nan 8.380 nan 0.000 0.456 296 G N 0.540 109.358 108.800 0.030 0.000 2.176 296 G HA2 -0.280 3.680 3.960 0.000 0.000 0.232 296 G HA3 -0.280 3.680 3.960 0.000 0.000 0.232 296 G C 0.137 175.041 174.900 0.007 0.000 0.986 296 G CA 0.290 45.394 45.100 0.007 0.000 0.643 296 G HN 0.608 nan 8.290 nan 0.000 0.522 297 T N -0.236 114.347 114.554 0.049 0.000 2.897 297 T HA 0.666 5.016 4.350 0.000 0.000 0.294 297 T C 0.378 175.091 174.700 0.021 0.000 1.004 297 T CA -0.605 61.488 62.100 -0.011 0.000 1.106 297 T CB 2.069 70.896 68.868 -0.068 0.000 0.949 297 T HN 0.452 nan 8.240 nan 0.000 0.520 298 L N 3.089 124.264 121.223 -0.081 0.000 2.257 298 L HA 0.432 4.772 4.340 0.000 0.000 0.290 298 L C -0.718 176.162 176.870 0.017 0.000 1.044 298 L CA -0.812 54.051 54.840 0.039 0.000 0.810 298 L CB 0.275 42.312 42.059 -0.036 0.000 1.193 298 L HN 0.621 nan 8.230 nan 0.000 0.425 299 F N 4.924 124.996 119.950 0.203 0.000 2.404 299 F HA 0.378 4.905 4.527 0.000 0.000 0.354 299 F C -1.750 174.159 175.800 0.182 0.000 1.122 299 F CA -2.529 55.566 58.000 0.158 0.000 1.080 299 F CB 1.002 40.050 39.000 0.081 0.000 1.131 299 F HN 0.289 nan 8.300 nan 0.000 0.471 300 P HA 0.171 nan 4.420 nan 0.000 0.271 300 P C -0.993 176.257 177.300 -0.084 0.000 1.216 300 P CA 0.014 63.068 63.100 -0.075 0.000 0.771 300 P CB 1.236 32.937 31.700 0.002 0.000 0.864 301 L N 3.800 124.908 121.223 -0.192 0.000 2.319 301 L HA 0.402 4.743 4.340 0.000 0.000 0.281 301 L C 0.743 177.553 176.870 -0.100 0.000 1.005 301 L CA -0.759 54.055 54.840 -0.043 0.000 0.828 301 L CB 1.619 43.751 42.059 0.123 0.000 1.227 301 L HN 0.195 nan 8.230 nan 0.000 0.415 302 K N 2.969 123.325 120.400 -0.074 0.000 2.312 302 K HA 0.406 4.726 4.320 0.000 0.000 0.287 302 K C -0.726 175.760 176.600 -0.188 0.000 1.062 302 K CA -0.390 55.833 56.287 -0.107 0.000 0.934 302 K CB 1.540 34.003 32.500 -0.062 0.000 1.027 302 K HN 0.267 nan 8.250 nan 0.000 0.478 303 V N 2.984 122.692 119.914 -0.344 0.000 2.435 303 V HA 0.279 4.399 4.120 0.000 0.000 0.290 303 V C -0.099 175.693 176.094 -0.505 0.000 1.030 303 V CA -0.628 61.273 62.300 -0.666 0.000 0.881 303 V CB 1.793 32.827 31.823 -1.315 0.000 0.983 303 V HN 0.750 nan 8.190 nan 0.000 0.445 304 T N 3.987 118.242 114.554 -0.499 0.000 2.841 304 T HA 0.583 4.933 4.350 0.000 0.000 0.285 304 T C -0.567 173.833 174.700 -0.501 0.000 0.991 304 T CA -0.407 61.446 62.100 -0.411 0.000 0.966 304 T CB 1.671 70.391 68.868 -0.246 0.000 0.962 304 T HN 0.351 nan 8.240 nan 0.000 0.438 305 V N 3.453 123.047 119.914 -0.534 0.000 2.459 305 V HA 0.563 4.683 4.120 0.000 0.000 0.295 305 V C 0.143 175.920 176.094 -0.528 0.000 1.029 305 V CA -0.724 61.174 62.300 -0.671 0.000 0.874 305 V CB 1.823 33.210 31.823 -0.727 0.000 0.985 305 V HN 0.969 nan 8.190 nan 0.000 0.438 306 T N 6.410 120.641 114.554 -0.539 0.000 2.779 306 T HA 0.669 5.019 4.350 0.000 0.000 0.280 306 T C -0.442 173.926 174.700 -0.553 0.000 0.987 306 T CA -0.333 61.475 62.100 -0.487 0.000 0.966 306 T CB 0.955 69.629 68.868 -0.323 0.000 0.933 306 T HN 0.372 nan 8.240 nan 0.000 0.442 307 L N 3.515 124.370 121.223 -0.613 0.000 2.313 307 L HA 0.448 4.788 4.340 0.000 0.000 0.283 307 L C 0.121 176.680 176.870 -0.518 0.000 1.013 307 L CA -1.160 53.323 54.840 -0.596 0.000 0.816 307 L CB 0.843 42.386 42.059 -0.860 0.000 1.236 307 L HN 0.632 nan 8.230 nan 0.000 0.419 308 N N 2.546 120.959 118.700 -0.479 0.000 2.700 308 N HA -0.235 4.505 4.740 0.000 0.000 0.265 308 N C 0.833 175.762 175.510 -0.970 0.000 0.975 308 N CA 0.724 53.240 53.050 -0.890 0.000 0.800 308 N CB -0.623 37.152 38.487 -1.187 0.000 0.908 308 N HN 0.634 nan 8.380 nan 0.000 0.551 309 R N -0.279 119.928 120.500 -0.487 0.000 2.195 309 R HA 0.186 4.526 4.340 0.000 0.000 0.197 309 R C 0.129 176.416 176.300 -0.022 0.000 0.990 309 R CA 0.549 56.455 56.100 -0.323 0.000 1.048 309 R CB 0.541 30.644 30.300 -0.327 0.000 0.997 309 R HN 0.189 nan 8.270 nan 0.000 0.502 310 R N 0.071 120.635 120.500 0.108 0.000 2.686 310 R HA 0.366 4.706 4.340 0.000 0.000 0.283 310 R C -1.005 175.475 176.300 0.300 0.000 0.978 310 R CA -0.581 55.645 56.100 0.210 0.000 0.897 310 R CB 2.476 32.821 30.300 0.074 0.000 1.192 310 R HN -0.024 nan 8.270 nan 0.000 0.457 311 M N 2.765 122.457 119.600 0.154 0.000 2.409 311 M HA 0.328 4.808 4.480 0.000 0.000 0.329 311 M C 0.469 176.763 176.300 -0.010 0.000 1.180 311 M CA -0.245 55.043 55.300 -0.019 0.000 1.053 311 M CB 1.397 33.811 32.600 -0.310 0.000 1.586 311 M HN 0.549 nan 8.290 nan 0.000 0.461 312 L N 0.906 122.116 121.223 -0.021 0.000 2.749 312 L HA 0.543 4.883 4.340 0.000 0.000 0.242 312 L C 0.273 177.140 176.870 -0.004 0.000 1.103 312 L CA -0.299 54.535 54.840 -0.010 0.000 0.906 312 L CB 0.412 42.463 42.059 -0.014 0.000 1.228 312 L HN 0.730 nan 8.230 nan 0.000 0.517 313 A N -0.497 122.311 122.820 -0.020 0.000 2.602 313 A HA 0.490 4.810 4.320 0.000 0.000 0.290 313 A C 0.718 178.289 177.584 -0.021 0.000 1.114 313 A CA 0.255 52.300 52.037 0.014 0.000 0.683 313 A CB 0.833 19.883 19.000 0.083 0.000 1.281 313 A HN 0.012 nan 8.150 nan 0.000 0.416 314 S N -0.456 115.243 115.700 -0.002 0.000 2.382 314 S HA -0.030 4.440 4.470 0.000 0.000 0.228 314 S C 1.603 176.184 174.600 -0.031 0.000 1.027 314 S CA 1.728 59.912 58.200 -0.026 0.000 0.991 314 S CB -0.596 62.598 63.200 -0.010 0.000 0.823 314 S HN 1.792 nan 8.310 nan 0.000 0.469 315 G N 0.608 109.411 108.800 0.005 0.000 2.920 315 G HA2 0.231 4.191 3.960 0.000 0.000 0.208 315 G HA3 0.231 4.191 3.960 0.000 0.000 0.208 315 G C 0.273 175.168 174.900 -0.008 0.000 1.159 315 G CA -0.342 44.764 45.100 0.010 0.000 0.784 315 G HN 0.527 nan 8.290 nan 0.000 0.535 316 M N 1.097 120.668 119.600 -0.048 0.000 2.185 316 M HA 0.537 5.017 4.480 0.000 0.000 0.357 316 M C 0.952 177.161 176.300 -0.151 0.000 1.260 316 M CA -0.252 55.014 55.300 -0.056 0.000 1.124 316 M CB 1.638 34.199 32.600 -0.066 0.000 1.600 316 M HN 0.006 nan 8.290 nan 0.000 0.467 317 A N 4.616 127.367 122.820 -0.116 0.000 2.138 317 A HA 0.303 4.623 4.320 0.000 0.000 0.203 317 A C -0.597 176.622 177.584 -0.608 0.000 1.286 317 A CA 0.257 52.033 52.037 -0.433 0.000 0.929 317 A CB 0.504 19.245 19.000 -0.432 0.000 0.975 317 A HN 0.792 nan 8.150 nan 0.000 0.480 318 Y N -1.738 118.777 120.300 0.359 0.000 2.588 318 Y HA 0.696 5.246 4.550 -0.000 0.000 0.343 318 Y C -0.034 176.152 175.900 0.476 0.000 1.065 318 Y CA -0.756 57.611 58.100 0.446 0.000 1.038 318 Y CB 1.859 40.436 38.460 0.196 0.000 1.297 318 Y HN 0.201 nan 8.280 nan 0.000 0.467 319 A N 2.320 125.412 122.820 0.453 0.000 2.515 319 A HA 0.865 5.186 4.320 0.000 0.000 0.298 319 A C -1.527 176.128 177.584 0.117 0.000 1.059 319 A CA -0.720 51.493 52.037 0.293 0.000 0.698 319 A CB 1.879 20.977 19.000 0.162 0.000 1.289 319 A HN 0.810 nan 8.150 nan 0.000 0.404 320 M N 2.984 122.668 119.600 0.140 0.000 2.164 320 M HA 0.373 4.853 4.480 0.000 0.000 0.260 320 M C -2.023 174.162 176.300 -0.191 0.000 0.974 320 M CA -0.356 54.891 55.300 -0.089 0.000 1.020 320 M CB 1.210 33.891 32.600 0.134 0.000 1.903 320 M HN 0.723 nan 8.290 nan 0.000 0.469 321 N N 3.902 122.353 118.700 -0.415 0.000 2.361 321 N HA 0.666 5.406 4.740 0.000 0.000 0.302 321 N C -1.775 173.360 175.510 -0.625 0.000 1.074 321 N CA -0.069 52.788 53.050 -0.321 0.000 0.850 321 N CB 1.489 39.873 38.487 -0.172 0.000 1.228 321 N HN 0.421 nan 8.380 nan 0.000 0.491 322 F N -0.007 119.815 119.950 -0.213 0.000 2.532 322 F HA 0.573 5.100 4.527 -0.000 0.000 0.321 322 F C 0.411 175.971 175.800 -0.400 0.000 1.089 322 F CA -0.808 56.912 58.000 -0.467 0.000 0.926 322 F CB 1.923 40.539 39.000 -0.639 0.000 1.168 322 F HN 0.352 nan 8.300 nan 0.000 0.459 323 S N 1.575 117.044 115.700 -0.386 0.000 2.548 323 S HA 0.573 5.043 4.470 0.000 0.000 0.276 323 S C -1.821 172.618 174.600 -0.268 0.000 1.129 323 S CA -0.841 57.283 58.200 -0.127 0.000 0.931 323 S CB 1.186 64.357 63.200 -0.050 0.000 1.068 323 S HN 0.644 nan 8.310 nan 0.000 0.480 324 W N 1.656 122.919 121.300 -0.062 0.000 2.573 324 W HA 0.615 5.275 4.660 -0.000 0.000 0.326 324 W C 0.035 176.527 176.519 -0.046 0.000 1.049 324 W CA -0.798 56.500 57.345 -0.079 0.000 1.220 324 W CB 2.283 31.713 29.460 -0.050 0.000 1.373 324 W HN 0.729 nan 8.180 nan 0.000 0.507 325 S N 3.719 119.498 115.700 0.132 0.000 2.552 325 S HA 0.492 4.962 4.470 0.000 0.000 0.314 325 S C -1.354 173.262 174.600 0.026 0.000 1.099 325 S CA -0.614 57.626 58.200 0.065 0.000 1.070 325 S CB 0.711 63.918 63.200 0.010 0.000 0.998 325 S HN 0.376 nan 8.310 nan 0.000 0.474 326 L N 5.377 126.595 121.223 -0.008 0.000 2.280 326 L HA 0.692 5.032 4.340 0.000 0.000 0.287 326 L C -0.644 176.181 176.870 -0.075 0.000 1.023 326 L CA 0.030 54.808 54.840 -0.104 0.000 0.819 326 L CB 1.023 42.884 42.059 -0.330 0.000 1.212 326 L HN 0.727 nan 8.230 nan 0.000 0.420 327 N N 4.285 122.962 118.700 -0.040 0.000 2.750 327 N HA 0.692 5.432 4.740 0.000 0.000 0.253 327 N C -1.215 174.299 175.510 0.007 0.000 1.408 327 N CA 0.050 53.087 53.050 -0.021 0.000 0.780 327 N CB 1.088 39.566 38.487 -0.015 0.000 1.191 327 N HN 0.758 nan 8.380 nan 0.000 0.511 328 A N 0.772 123.604 122.820 0.020 0.000 2.309 328 A HA 0.555 4.875 4.320 0.000 0.000 0.317 328 A C 1.001 178.620 177.584 0.058 0.000 1.134 328 A CA -0.440 51.645 52.037 0.080 0.000 0.866 328 A CB 0.805 19.946 19.000 0.235 0.000 1.329 328 A HN 0.433 nan 8.150 nan 0.000 0.477 329 E N 0.504 120.748 120.200 0.073 0.000 2.023 329 E HA -0.130 4.220 4.350 0.000 0.000 0.196 329 E C 0.157 176.789 176.600 0.053 0.000 1.003 329 E CA 1.700 58.130 56.400 0.051 0.000 0.809 329 E CB -0.053 29.674 29.700 0.046 0.000 0.755 329 E HN 0.795 nan 8.360 nan 0.000 0.449 330 E N -0.625 119.631 120.200 0.092 0.000 2.343 330 E HA 0.631 4.981 4.350 0.000 0.000 0.270 330 E C -0.984 175.644 176.600 0.047 0.000 0.895 330 E CA -0.866 55.573 56.400 0.065 0.000 0.767 330 E CB 1.723 31.464 29.700 0.069 0.000 1.248 330 E HN -0.002 nan 8.360 nan 0.000 0.440 331 A N 2.715 125.517 122.820 -0.030 0.000 2.587 331 A HA 0.094 4.414 4.320 0.000 0.000 0.235 331 A C -1.653 175.817 177.584 -0.191 0.000 1.044 331 A CA -0.558 51.402 52.037 -0.128 0.000 0.754 331 A CB -0.359 18.590 19.000 -0.085 0.000 0.968 331 A HN 0.586 nan 8.150 nan 0.000 0.509 332 P HA -0.023 nan 4.420 nan 0.000 0.216 332 P C 0.274 177.483 177.300 -0.153 0.000 1.153 332 P CA 1.144 63.806 63.100 -0.729 0.000 0.844 332 P CB 0.290 31.286 31.700 -1.174 0.000 0.787 333 E N -2.268 117.883 120.200 -0.082 0.000 2.370 333 E HA 0.381 4.731 4.350 0.000 0.000 0.259 333 E C 0.244 176.844 176.600 0.001 0.000 0.947 333 E CA -0.249 56.161 56.400 0.017 0.000 0.809 333 E CB 0.828 30.566 29.700 0.064 0.000 1.300 333 E HN -0.279 nan 8.360 nan 0.000 0.419 334 T N -0.534 114.028 114.554 0.014 0.000 3.028 334 T HA 0.155 4.505 4.350 0.000 0.000 0.262 334 T C -0.062 174.641 174.700 0.004 0.000 0.916 334 T CA 0.201 62.305 62.100 0.007 0.000 0.873 334 T CB 0.622 69.499 68.868 0.014 0.000 1.232 334 T HN 0.320 nan 8.240 nan 0.000 0.529 335 T N 1.602 116.162 114.554 0.010 0.000 2.938 335 T HA 0.439 4.789 4.350 0.000 0.000 0.285 335 T C -0.581 174.118 174.700 -0.003 0.000 1.028 335 T CA -0.735 61.368 62.100 0.005 0.000 1.005 335 T CB 2.228 71.102 68.868 0.011 0.000 1.157 335 T HN 0.136 nan 8.240 nan 0.000 0.550 336 E N 1.459 121.652 120.200 -0.012 0.000 2.166 336 E HA 0.387 4.737 4.350 0.000 0.000 0.279 336 E C -1.280 175.311 176.600 -0.015 0.000 1.095 336 E CA -0.354 56.029 56.400 -0.028 0.000 0.888 336 E CB 0.148 29.830 29.700 -0.030 0.000 1.041 336 E HN 0.285 nan 8.360 nan 0.000 0.414 337 V N 3.820 123.727 119.914 -0.012 0.000 2.656 337 V HA 0.183 4.303 4.120 0.000 0.000 0.307 337 V C 0.173 176.267 176.094 -0.000 0.000 1.051 337 V CA -1.076 61.237 62.300 0.022 0.000 0.893 337 V CB 1.986 33.866 31.823 0.094 0.000 0.999 337 V HN 0.684 nan 8.190 nan 0.000 0.426 338 T N 5.340 119.894 114.554 0.001 0.000 2.822 338 T HA 0.112 4.462 4.350 0.000 0.000 0.288 338 T C -0.103 174.598 174.700 0.003 0.000 0.991 338 T CA 0.306 62.390 62.100 -0.027 0.000 1.176 338 T CB -0.069 68.787 68.868 -0.019 0.000 0.951 338 T HN 0.493 nan 8.240 nan 0.000 0.526 339 L N 6.797 127.944 121.223 -0.127 0.000 2.369 339 L HA 0.448 4.788 4.340 0.000 0.000 0.279 339 L C -0.656 176.155 176.870 -0.098 0.000 1.108 339 L CA 0.282 54.991 54.840 -0.219 0.000 0.852 339 L CB -0.331 41.382 42.059 -0.576 0.000 1.169 339 L HN 0.560 nan 8.230 nan 0.000 0.452 340 I N 4.798 125.438 120.570 0.116 0.000 2.439 340 I HA 0.291 4.461 4.170 0.000 0.000 0.285 340 I C -0.140 176.060 176.117 0.137 0.000 1.021 340 I CA -0.588 60.752 61.300 0.066 0.000 1.091 340 I CB 1.966 40.003 38.000 0.061 0.000 1.242 340 I HN 0.654 nan 8.210 nan 0.000 0.439 341 T N 1.808 116.351 114.554 -0.018 0.000 2.799 341 T HA 0.452 4.802 4.350 0.000 0.000 0.286 341 T C 0.314 175.058 174.700 0.073 0.000 0.973 341 T CA -0.757 61.354 62.100 0.018 0.000 1.035 341 T CB 1.339 70.053 68.868 -0.256 0.000 0.932 341 T HN 0.584 nan 8.240 nan 0.000 0.469 342 S N 2.997 118.786 115.700 0.148 0.000 2.593 342 S HA 0.353 4.824 4.470 0.000 0.000 0.269 342 S C -2.625 172.005 174.600 0.050 0.000 1.334 342 S CA -1.220 57.053 58.200 0.122 0.000 1.015 342 S CB -0.491 62.825 63.200 0.192 0.000 0.912 342 S HN 0.575 nan 8.310 nan 0.000 0.541 343 P HA 0.065 nan 4.420 nan 0.000 0.257 343 P C -1.023 175.946 177.300 -0.552 0.000 1.162 343 P CA 0.448 63.325 63.100 -0.373 0.000 0.762 343 P CB -0.117 31.451 31.700 -0.221 0.000 0.753 344 F N 5.713 125.321 119.950 -0.569 0.000 2.436 344 F HA 0.559 5.086 4.527 -0.000 0.000 0.340 344 F C -0.979 174.659 175.800 -0.270 0.000 1.113 344 F CA -1.086 56.670 58.000 -0.405 0.000 1.022 344 F CB 0.527 39.469 39.000 -0.096 0.000 1.128 344 F HN 0.143 nan 8.300 nan 0.000 0.466 345 F N 6.975 126.590 119.950 -0.558 0.000 2.492 345 F HA 0.701 5.228 4.527 0.000 0.000 0.327 345 F C -0.646 174.888 175.800 -0.444 0.000 1.079 345 F CA -0.982 56.819 58.000 -0.333 0.000 0.967 345 F CB 1.543 40.453 39.000 -0.149 0.000 1.169 345 F HN 0.466 nan 8.300 nan 0.000 0.472 346 F N -1.235 118.633 119.950 -0.137 0.000 2.770 346 F HA 0.781 5.308 4.527 0.000 0.000 0.313 346 F C -1.340 174.492 175.800 0.052 0.000 1.154 346 F CA -0.966 56.991 58.000 -0.071 0.000 0.923 346 F CB 1.371 40.367 39.000 -0.007 0.000 1.301 346 F HN 0.294 nan 8.300 nan 0.000 0.449 347 S N 0.286 116.059 115.700 0.122 0.000 2.588 347 S HA 0.813 5.283 4.470 0.000 0.000 0.275 347 S C -1.964 172.764 174.600 0.213 0.000 1.130 347 S CA -0.790 57.402 58.200 -0.013 0.000 0.855 347 S CB 2.181 65.355 63.200 -0.043 0.000 1.116 347 S HN 1.010 nan 8.310 nan 0.000 0.472 348 Y N -0.771 119.604 120.300 0.125 0.000 2.581 348 Y HA 0.666 5.216 4.550 -0.000 0.000 0.337 348 Y C -1.214 174.821 175.900 0.226 0.000 1.108 348 Y CA -1.581 56.639 58.100 0.200 0.000 1.033 348 Y CB 0.179 38.688 38.460 0.082 0.000 1.318 348 Y HN 0.371 nan 8.280 nan 0.000 0.459 349 I N 4.001 124.914 120.570 0.571 0.000 2.618 349 I HA 0.167 4.337 4.170 0.000 0.000 0.284 349 I C 0.634 176.981 176.117 0.384 0.000 1.146 349 I CA -0.016 61.453 61.300 0.282 0.000 1.425 349 I CB 0.181 38.212 38.000 0.052 0.000 1.383 349 I HN 0.872 nan 8.210 nan 0.000 0.562 350 R N 4.175 124.779 120.500 0.173 0.000 2.536 350 R HA 0.528 4.868 4.340 0.000 0.000 0.279 350 R C -0.226 176.124 176.300 0.083 0.000 1.001 350 R CA -0.787 55.413 56.100 0.166 0.000 1.027 350 R CB 1.317 31.621 30.300 0.006 0.000 1.096 350 R HN 0.528 nan 8.270 nan 0.000 0.502 351 E N 1.218 121.458 120.200 0.066 0.000 2.390 351 E HA 0.031 4.381 4.350 0.000 0.000 0.261 351 E C -0.740 175.856 176.600 -0.008 0.000 1.076 351 E CA -0.247 56.176 56.400 0.038 0.000 0.905 351 E CB 0.711 30.417 29.700 0.010 0.000 0.984 351 E HN 0.476 nan 8.360 nan 0.000 0.427 352 D N 2.422 122.827 120.400 0.010 0.000 2.360 352 D HA 0.095 4.735 4.640 0.000 0.000 0.242 352 D C -0.438 175.853 176.300 -0.016 0.000 1.184 352 D CA 0.016 54.009 54.000 -0.012 0.000 0.930 352 D CB 0.516 41.319 40.800 0.005 0.000 1.161 352 D HN 0.440 nan 8.370 nan 0.000 0.447 353 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 53.987 54.000 -0.022 0.000 0.868 353 D CB 0.000 40.775 40.800 -0.042 0.000 0.688 353 D HN 0.000 nan 8.370 nan 0.000 0.683