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 2h51_1_A DATA FIRST_RESID 128 DATA SEQUENCE GSEGNVKLCS LEEAQRIWXX XSAEIYPIMD KSSRTRLALI ICNEEFDSIP DATA SEQUENCE RRTGAEVDIT GMTMLLQNLG YSVDVKKNLT ASDMTTELEA FAHRPEHKTS DATA SEQUENCE DSTFLVFMSH GIREGICGKK HSEQVPDILQ LNAIFNMLNT KNCPSLKDKP DATA SEQUENCE KVIIIQACKG DSPGVVWFKD 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 128 G HA2 0.000 nan 3.960 nan 0.000 0.244 128 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 128 G C 0.000 174.892 174.900 -0.013 0.000 0.946 128 G CA 0.000 45.093 45.100 -0.012 0.000 0.502 129 S N -0.487 115.204 115.700 -0.016 0.000 2.562 129 S HA 0.377 4.847 4.470 -0.000 0.000 0.275 129 S C 1.086 175.676 174.600 -0.017 0.000 1.281 129 S CA -0.100 58.091 58.200 -0.016 0.000 1.045 129 S CB 1.189 64.378 63.200 -0.019 0.000 0.962 129 S HN 0.447 nan 8.310 nan 0.000 0.503 130 E N 3.101 123.292 120.200 -0.014 0.000 2.150 130 E HA -0.002 4.348 4.350 -0.000 0.000 0.193 130 E C 1.510 178.100 176.600 -0.017 0.000 0.985 130 E CA 0.980 57.372 56.400 -0.013 0.000 0.814 130 E CB -0.588 29.106 29.700 -0.010 0.000 0.752 130 E HN 1.120 nan 8.360 nan 0.000 0.466 131 G N 2.645 111.434 108.800 -0.019 0.000 2.153 131 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.252 131 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.252 131 G C 0.181 175.069 174.900 -0.019 0.000 0.994 131 G CA 0.480 45.565 45.100 -0.025 0.000 0.698 131 G HN 0.398 nan 8.290 nan 0.000 0.521 132 N N 0.133 118.825 118.700 -0.013 0.000 2.452 132 N HA 0.264 5.004 4.740 -0.000 0.000 0.266 132 N C -0.051 175.455 175.510 -0.007 0.000 1.209 132 N CA 0.097 53.142 53.050 -0.008 0.000 0.929 132 N CB 0.824 39.308 38.487 -0.006 0.000 1.063 132 N HN 0.074 nan 8.380 nan 0.000 0.472 133 V N 4.230 124.142 119.914 -0.004 0.000 2.394 133 V HA 0.183 4.303 4.120 -0.000 0.000 0.282 133 V C 0.538 176.635 176.094 0.004 0.000 1.031 133 V CA -0.881 61.419 62.300 -0.001 0.000 0.881 133 V CB 1.215 33.039 31.823 0.000 0.000 0.982 133 V HN 0.631 nan 8.190 nan 0.000 0.451 134 K N 3.684 124.087 120.400 0.005 0.000 2.491 134 K HA 0.088 4.408 4.320 -0.000 0.000 0.279 134 K C -0.493 176.114 176.600 0.012 0.000 1.026 134 K CA -0.262 56.029 56.287 0.008 0.000 1.070 134 K CB 0.222 32.727 32.500 0.008 0.000 0.887 134 K HN 0.295 nan 8.250 nan 0.000 0.481 135 L N 3.118 124.348 121.223 0.013 0.000 2.417 135 L HA 0.056 4.396 4.340 -0.000 0.000 0.268 135 L C 0.034 176.916 176.870 0.020 0.000 1.158 135 L CA -0.064 54.786 54.840 0.017 0.000 0.819 135 L CB 0.909 42.977 42.059 0.016 0.000 1.112 135 L HN 0.724 nan 8.230 nan 0.000 0.458 136 C N 3.904 123.220 119.300 0.026 0.000 2.464 136 C HA 0.465 4.925 4.460 -0.000 0.000 0.370 136 C C 1.006 176.016 174.990 0.034 0.000 1.267 136 C CA -0.824 58.211 59.018 0.030 0.000 1.781 136 C CB -1.284 26.477 27.740 0.035 0.000 2.431 136 C HN 0.915 nan 8.230 nan 0.000 0.556 137 S N 5.176 120.895 115.700 0.031 0.000 2.589 137 S HA 0.145 4.614 4.470 -0.000 0.000 0.265 137 S C 0.959 175.586 174.600 0.044 0.000 1.342 137 S CA -0.536 57.683 58.200 0.032 0.000 1.005 137 S CB 0.605 63.821 63.200 0.026 0.000 0.909 137 S HN 0.857 nan 8.310 nan 0.000 0.555 138 L N 0.860 122.108 121.223 0.042 0.000 2.079 138 L HA -0.060 4.280 4.340 -0.000 0.000 0.210 138 L C 2.485 179.391 176.870 0.059 0.000 1.081 138 L CA 1.917 56.788 54.840 0.052 0.000 0.752 138 L CB -0.560 41.522 42.059 0.038 0.000 0.896 138 L HN 0.895 nan 8.230 nan 0.000 0.433 139 E N -1.434 118.794 120.200 0.047 0.000 2.230 139 E HA -0.185 4.165 4.350 -0.000 0.000 0.192 139 E C 1.916 178.546 176.600 0.049 0.000 0.987 139 E CA 0.592 57.020 56.400 0.046 0.000 0.841 139 E CB 0.187 29.907 29.700 0.033 0.000 0.783 139 E HN 0.413 nan 8.360 nan 0.000 0.481 140 E N 0.716 120.942 120.200 0.044 0.000 2.107 140 E HA -0.083 4.267 4.350 -0.000 0.000 0.191 140 E C 1.795 178.423 176.600 0.046 0.000 0.982 140 E CA 1.185 57.606 56.400 0.036 0.000 0.809 140 E CB -0.088 29.628 29.700 0.026 0.000 0.756 140 E HN 0.214 nan 8.360 nan 0.000 0.459 141 A N 0.078 122.944 122.820 0.076 0.000 2.015 141 A HA -0.191 4.129 4.320 -0.000 0.000 0.219 141 A C 2.133 179.845 177.584 0.213 0.000 1.163 141 A CA 1.592 53.707 52.037 0.129 0.000 0.646 141 A CB -0.491 18.616 19.000 0.178 0.000 0.806 141 A HN 0.314 nan 8.150 nan 0.000 0.448 142 Q N -0.710 119.188 119.800 0.163 0.000 2.083 142 Q HA -0.032 4.308 4.340 -0.000 0.000 0.198 142 Q C 2.281 178.363 176.000 0.137 0.000 0.969 142 Q CA 1.381 57.285 55.803 0.167 0.000 0.838 142 Q CB -0.106 28.693 28.738 0.101 0.000 0.900 142 Q HN 0.624 nan 8.270 nan 0.000 0.436 143 R N -0.398 120.151 120.500 0.082 0.000 2.120 143 R HA -0.087 4.253 4.340 -0.000 0.000 0.234 143 R C 1.965 178.284 176.300 0.032 0.000 1.123 143 R CA 1.290 57.420 56.100 0.050 0.000 0.975 143 R CB -0.120 30.198 30.300 0.029 0.000 0.866 143 R HN 0.314 nan 8.270 nan 0.000 0.446 144 I N -1.283 119.289 120.570 0.004 0.000 2.233 144 I HA -0.178 3.992 4.170 -0.000 0.000 0.243 144 I C 1.025 177.081 176.117 -0.102 0.000 1.093 144 I CA 0.722 61.964 61.300 -0.096 0.000 1.380 144 I CB -0.123 37.762 38.000 -0.191 0.000 1.067 144 I HN 0.129 nan 8.210 nan 0.000 0.413 150 A N 1.032 123.917 122.820 0.109 0.000 2.423 150 A HA 0.543 4.863 4.320 -0.000 0.000 0.246 150 A C 0.709 178.302 177.584 0.015 0.000 1.278 150 A CA -0.018 52.071 52.037 0.085 0.000 0.903 150 A CB -0.177 18.853 19.000 0.050 0.000 0.997 150 A HN 0.555 nan 8.150 nan 0.000 0.510 151 E N -0.167 120.016 120.200 -0.027 0.000 2.869 151 E HA 0.327 4.677 4.350 -0.000 0.000 0.207 151 E C -1.090 175.400 176.600 -0.182 0.000 0.986 151 E CA 0.045 56.383 56.400 -0.105 0.000 1.131 151 E CB 0.513 30.163 29.700 -0.084 0.000 1.098 151 E HN 0.536 nan 8.360 nan 0.000 0.459 152 I N 0.672 121.132 120.570 -0.183 0.000 2.608 152 I HA 0.242 4.412 4.170 -0.000 0.000 0.295 152 I C -0.572 175.460 176.117 -0.140 0.000 1.049 152 I CA -1.095 60.052 61.300 -0.255 0.000 1.063 152 I CB 1.411 39.084 38.000 -0.545 0.000 1.248 152 I HN -0.044 nan 8.210 nan 0.000 0.424 153 Y N 6.242 126.531 120.300 -0.018 0.000 2.544 153 Y HA 0.128 4.678 4.550 -0.000 0.000 0.330 153 Y C -1.738 174.237 175.900 0.125 0.000 1.136 153 Y CA -1.482 56.648 58.100 0.050 0.000 1.417 153 Y CB -0.175 38.305 38.460 0.033 0.000 1.229 153 Y HN 0.278 nan 8.280 nan 0.000 0.532 154 P HA 0.101 nan 4.420 nan 0.000 0.271 154 P C -0.656 176.798 177.300 0.256 0.000 1.216 154 P CA 0.007 63.306 63.100 0.331 0.000 0.771 154 P CB 0.960 32.798 31.700 0.230 0.000 0.864 155 I N 3.475 124.199 120.570 0.256 0.000 2.392 155 I HA 0.335 4.505 4.170 -0.000 0.000 0.295 155 I C 1.037 177.221 176.117 0.112 0.000 0.985 155 I CA -1.150 60.252 61.300 0.170 0.000 1.221 155 I CB 0.885 38.990 38.000 0.176 0.000 1.366 155 I HN 0.353 nan 8.210 nan 0.000 0.467 156 M N 3.021 122.662 119.600 0.069 0.000 2.202 156 M HA 0.096 4.576 4.480 -0.000 0.000 0.316 156 M C 0.089 176.403 176.300 0.023 0.000 1.138 156 M CA -0.351 54.972 55.300 0.038 0.000 1.151 156 M CB 0.330 32.944 32.600 0.023 0.000 1.422 156 M HN 0.422 nan 8.290 nan 0.000 0.471 157 D N 1.431 121.838 120.400 0.011 0.000 2.531 157 D HA -0.054 4.586 4.640 -0.000 0.000 0.239 157 D C 0.881 177.178 176.300 -0.005 0.000 1.144 157 D CA 0.700 54.702 54.000 0.002 0.000 0.869 157 D CB 0.708 41.506 40.800 -0.004 0.000 1.160 157 D HN 0.473 nan 8.370 nan 0.000 0.484 158 K N 1.784 122.181 120.400 -0.005 0.000 2.089 158 K HA -0.218 4.102 4.320 -0.000 0.000 0.210 158 K C 1.643 178.231 176.600 -0.020 0.000 1.048 158 K CA 1.739 58.017 56.287 -0.014 0.000 0.926 158 K CB -0.041 32.454 32.500 -0.008 0.000 0.714 158 K HN 0.541 nan 8.250 nan 0.000 0.448 159 S N -0.868 114.823 115.700 -0.014 0.000 2.527 159 S HA -0.036 4.434 4.470 -0.000 0.000 0.222 159 S C 1.691 176.281 174.600 -0.017 0.000 0.985 159 S CA 0.870 59.061 58.200 -0.015 0.000 0.921 159 S CB 0.319 63.512 63.200 -0.012 0.000 0.772 159 S HN 0.377 nan 8.310 nan 0.000 0.529 160 S N 1.273 116.963 115.700 -0.016 0.000 2.524 160 S HA 0.216 4.686 4.470 -0.000 0.000 0.222 160 S C 0.747 175.335 174.600 -0.020 0.000 1.040 160 S CA -0.807 57.383 58.200 -0.016 0.000 0.915 160 S CB -0.387 62.805 63.200 -0.013 0.000 0.831 160 S HN 0.696 nan 8.310 nan 0.000 0.492 161 R N 1.916 122.402 120.500 -0.023 0.000 2.641 161 R HA 0.411 4.751 4.340 -0.000 0.000 0.269 161 R C -0.678 175.598 176.300 -0.040 0.000 1.074 161 R CA 0.448 56.531 56.100 -0.028 0.000 1.133 161 R CB -0.168 30.113 30.300 -0.032 0.000 1.029 161 R HN 0.176 nan 8.270 nan 0.000 0.488 162 T N 0.251 114.782 114.554 -0.038 0.000 3.401 162 T HA 0.302 4.652 4.350 -0.000 0.000 0.341 162 T C -0.081 174.599 174.700 -0.034 0.000 1.674 162 T CA -0.928 61.146 62.100 -0.043 0.000 1.600 162 T CB 0.163 69.002 68.868 -0.049 0.000 0.974 162 T HN 0.547 nan 8.240 nan 0.000 0.672 163 R N 1.197 121.664 120.500 -0.056 0.000 2.537 163 R HA 0.450 4.790 4.340 -0.000 0.000 0.280 163 R C -0.748 175.638 176.300 0.144 0.000 1.058 163 R CA -0.485 55.603 56.100 -0.020 0.000 1.057 163 R CB 0.396 30.452 30.300 -0.407 0.000 0.973 163 R HN 0.324 nan 8.270 nan 0.000 0.438 164 L N 1.867 123.289 121.223 0.332 0.000 2.362 164 L HA 0.623 4.963 4.340 -0.000 0.000 0.271 164 L C -0.642 176.603 176.870 0.626 0.000 1.002 164 L CA -0.250 54.820 54.840 0.383 0.000 0.818 164 L CB 2.010 44.144 42.059 0.124 0.000 1.298 164 L HN 0.792 nan 8.230 nan 0.000 0.420 165 A N 3.109 126.209 122.820 0.467 0.000 2.435 165 A HA 0.855 5.175 4.320 -0.000 0.000 0.304 165 A C -1.887 175.694 177.584 -0.005 0.000 1.064 165 A CA -0.484 51.693 52.037 0.235 0.000 0.727 165 A CB 1.701 20.710 19.000 0.016 0.000 1.284 165 A HN 0.573 nan 8.150 nan 0.000 0.415 166 L N 1.960 122.949 121.223 -0.390 0.000 2.362 166 L HA 0.758 5.098 4.340 -0.000 0.000 0.275 166 L C -1.336 175.261 176.870 -0.456 0.000 0.998 166 L CA -0.274 54.222 54.840 -0.572 0.000 0.820 166 L CB 1.351 42.686 42.059 -1.206 0.000 1.270 166 L HN 0.594 nan 8.230 nan 0.000 0.415 167 I N 6.240 126.610 120.570 -0.333 0.000 2.389 167 I HA 0.407 4.577 4.170 -0.000 0.000 0.288 167 I C -0.666 175.274 176.117 -0.295 0.000 0.999 167 I CA -0.361 60.755 61.300 -0.306 0.000 1.129 167 I CB 1.581 39.468 38.000 -0.189 0.000 1.288 167 I HN 0.495 nan 8.210 nan 0.000 0.444 168 I N 6.211 126.556 120.570 -0.374 0.000 2.339 168 I HA 0.304 4.474 4.170 -0.000 0.000 0.290 168 I C -0.552 175.496 176.117 -0.115 0.000 0.994 168 I CA -0.370 60.792 61.300 -0.231 0.000 1.191 168 I CB 1.558 39.419 38.000 -0.231 0.000 1.343 168 I HN 0.553 nan 8.210 nan 0.000 0.458 169 C N 6.646 125.904 119.300 -0.071 0.000 2.381 169 C HA 0.437 4.897 4.460 -0.000 0.000 0.328 169 C C -0.405 174.562 174.990 -0.039 0.000 1.190 169 C CA -0.666 58.333 59.018 -0.031 0.000 1.369 169 C CB 0.024 27.739 27.740 -0.041 0.000 2.029 169 C HN 0.805 nan 8.230 nan 0.000 0.448 170 N N 3.692 122.386 118.700 -0.011 0.000 2.422 170 N HA 0.239 4.979 4.740 -0.000 0.000 0.266 170 N C 0.520 175.986 175.510 -0.074 0.000 1.007 170 N CA -0.146 52.813 53.050 -0.152 0.000 0.941 170 N CB 1.458 39.805 38.487 -0.234 0.000 1.115 170 N HN 0.861 nan 8.380 nan 0.000 0.492 171 E N 1.855 121.961 120.200 -0.157 0.000 2.367 171 E HA 0.058 4.408 4.350 -0.000 0.000 0.204 171 E C -0.456 176.177 176.600 0.054 0.000 0.840 171 E CA 0.325 56.745 56.400 0.034 0.000 1.051 171 E CB 0.594 30.303 29.700 0.014 0.000 1.051 171 E HN 0.481 nan 8.360 nan 0.000 0.509 172 E N -0.028 120.058 120.200 -0.189 0.000 2.158 172 E HA 0.367 4.717 4.350 -0.000 0.000 0.271 172 E C -1.533 174.901 176.600 -0.276 0.000 0.911 172 E CA -0.406 55.946 56.400 -0.080 0.000 0.767 172 E CB 1.124 30.793 29.700 -0.051 0.000 1.120 172 E HN -0.028 nan 8.360 nan 0.000 0.405 173 F N 1.346 121.331 119.950 0.057 0.000 2.579 173 F HA 0.269 4.796 4.527 -0.000 0.000 0.324 173 F C 1.019 176.837 175.800 0.029 0.000 1.058 173 F CA -0.791 57.241 58.000 0.053 0.000 0.944 173 F CB 1.596 40.635 39.000 0.065 0.000 1.245 173 F HN 0.402 nan 8.300 nan 0.000 0.477 174 D N -0.057 120.470 120.400 0.212 0.000 2.117 174 D HA -0.070 4.570 4.640 -0.000 0.000 0.198 174 D C 1.152 177.507 176.300 0.093 0.000 0.982 174 D CA 1.491 55.559 54.000 0.114 0.000 0.828 174 D CB 0.054 40.902 40.800 0.081 0.000 0.967 174 D HN 0.324 nan 8.370 nan 0.000 0.464 175 S N -0.968 114.792 115.700 0.100 0.000 2.847 175 S HA 0.316 4.786 4.470 -0.000 0.000 0.254 175 S C 0.402 174.982 174.600 -0.033 0.000 1.039 175 S CA -0.376 57.836 58.200 0.020 0.000 1.113 175 S CB 1.358 64.546 63.200 -0.020 0.000 1.092 175 S HN 0.049 nan 8.310 nan 0.000 0.620 176 I N 2.258 122.810 120.570 -0.030 0.000 2.569 176 I HA 0.425 4.595 4.170 -0.000 0.000 0.296 176 I C -2.746 173.304 176.117 -0.111 0.000 1.028 176 I CA -2.708 58.444 61.300 -0.248 0.000 1.082 176 I CB 1.854 39.428 38.000 -0.710 0.000 1.264 176 I HN -0.160 nan 8.210 nan 0.000 0.429 177 P HA 0.024 nan 4.420 nan 0.000 0.266 177 P C -0.411 176.991 177.300 0.169 0.000 1.193 177 P CA -0.283 62.834 63.100 0.028 0.000 0.770 177 P CB 0.453 32.160 31.700 0.012 0.000 0.836 178 R N 2.928 123.542 120.500 0.189 0.000 2.585 178 R HA -0.027 4.313 4.340 -0.000 0.000 0.275 178 R C 0.177 176.614 176.300 0.229 0.000 1.018 178 R CA 0.329 56.570 56.100 0.235 0.000 1.072 178 R CB 0.182 30.566 30.300 0.141 0.000 0.953 178 R HN 0.420 nan 8.270 nan 0.000 0.419 179 R N 2.928 123.587 120.500 0.265 0.000 3.701 179 R HA 0.071 4.411 4.340 -0.000 0.000 0.210 179 R C -0.274 176.079 176.300 0.089 0.000 1.598 179 R CA -0.053 56.140 56.100 0.155 0.000 1.427 179 R CB 0.277 30.658 30.300 0.135 0.000 1.339 179 R HN 0.537 nan 8.270 nan 0.000 0.720 180 T N 0.413 115.012 114.554 0.075 0.000 2.934 180 T HA 0.130 4.480 4.350 -0.000 0.000 0.306 180 T C 1.441 176.158 174.700 0.029 0.000 1.042 180 T CA 1.155 63.284 62.100 0.048 0.000 1.145 180 T CB 1.072 69.966 68.868 0.043 0.000 0.982 180 T HN 0.831 nan 8.240 nan 0.000 0.544 181 G N 1.650 110.462 108.800 0.020 0.000 2.194 181 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.236 181 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.236 181 G C 1.125 176.027 174.900 0.005 0.000 0.987 181 G CA 0.210 45.316 45.100 0.010 0.000 0.635 181 G HN 1.030 nan 8.290 nan 0.000 0.520 182 A N 0.137 122.964 122.820 0.010 0.000 1.972 182 A HA 0.191 4.510 4.320 -0.000 0.000 0.219 182 A C 1.918 179.499 177.584 -0.005 0.000 1.169 182 A CA 2.350 54.389 52.037 0.004 0.000 0.635 182 A CB -0.297 18.714 19.000 0.017 0.000 0.810 182 A HN 0.557 nan 8.150 nan 0.000 0.446 183 E N -0.172 120.026 120.200 -0.003 0.000 2.153 183 E HA -0.107 4.243 4.350 -0.000 0.000 0.194 183 E C 1.884 178.476 176.600 -0.012 0.000 0.988 183 E CA 1.244 57.638 56.400 -0.009 0.000 0.811 183 E CB -0.325 29.371 29.700 -0.006 0.000 0.746 183 E HN 0.338 nan 8.360 nan 0.000 0.466 184 V N 1.283 121.191 119.914 -0.009 0.000 2.343 184 V HA -0.249 3.871 4.120 -0.000 0.000 0.247 184 V C 1.632 177.716 176.094 -0.017 0.000 1.051 184 V CA 2.061 64.354 62.300 -0.011 0.000 1.036 184 V CB -0.550 31.268 31.823 -0.008 0.000 0.654 184 V HN 0.250 nan 8.190 nan 0.000 0.451 185 D N 0.142 120.532 120.400 -0.017 0.000 2.117 185 D HA -0.118 4.522 4.640 -0.000 0.000 0.197 185 D C 2.103 178.383 176.300 -0.033 0.000 0.987 185 D CA 1.368 55.354 54.000 -0.023 0.000 0.829 185 D CB -0.188 40.600 40.800 -0.020 0.000 0.961 185 D HN 0.404 nan 8.370 nan 0.000 0.460 186 I N 0.942 121.493 120.570 -0.032 0.000 2.179 186 I HA -0.248 3.922 4.170 -0.000 0.000 0.242 186 I C 2.384 178.476 176.117 -0.041 0.000 1.088 186 I CA 1.103 62.378 61.300 -0.042 0.000 1.357 186 I CB -0.398 37.579 38.000 -0.038 0.000 1.051 186 I HN -0.026 nan 8.210 nan 0.000 0.409 187 T N 0.458 114.993 114.554 -0.032 0.000 2.635 187 T HA -0.178 4.172 4.350 -0.000 0.000 0.267 187 T C 1.878 176.558 174.700 -0.034 0.000 1.040 187 T CA 1.744 63.826 62.100 -0.029 0.000 1.156 187 T CB -0.858 67.997 68.868 -0.021 0.000 0.863 187 T HN 0.597 nan 8.240 nan 0.000 0.430 188 G N 1.358 110.138 108.800 -0.033 0.000 2.421 188 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.216 188 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.216 188 G C 1.546 176.414 174.900 -0.052 0.000 1.171 188 G CA 0.724 45.802 45.100 -0.037 0.000 0.775 188 G HN 0.275 nan 8.290 nan 0.000 0.543 189 M N 0.867 120.430 119.600 -0.061 0.000 2.175 189 M HA -0.017 4.463 4.480 -0.000 0.000 0.264 189 M C 2.682 178.923 176.300 -0.099 0.000 1.063 189 M CA 1.265 56.513 55.300 -0.087 0.000 1.119 189 M CB -1.568 30.979 32.600 -0.088 0.000 1.377 189 M HN 0.157 nan 8.290 nan 0.000 0.415 190 T N 0.879 115.388 114.554 -0.075 0.000 2.674 190 T HA -0.109 4.241 4.350 -0.000 0.000 0.265 190 T C 1.957 176.626 174.700 -0.051 0.000 1.039 190 T CA 1.209 63.271 62.100 -0.063 0.000 1.150 190 T CB -0.048 68.792 68.868 -0.047 0.000 0.864 190 T HN 0.210 nan 8.240 nan 0.000 0.427 191 M N 0.623 120.196 119.600 -0.044 0.000 2.117 191 M HA 0.016 4.496 4.480 -0.000 0.000 0.262 191 M C 2.399 178.674 176.300 -0.042 0.000 1.065 191 M CA 1.185 56.465 55.300 -0.034 0.000 1.114 191 M CB -1.450 31.133 32.600 -0.028 0.000 1.361 191 M HN 0.219 nan 8.290 nan 0.000 0.408 192 L N 0.715 121.901 121.223 -0.062 0.000 1.989 192 L HA -0.161 4.179 4.340 -0.000 0.000 0.211 192 L C 2.244 179.053 176.870 -0.102 0.000 1.071 192 L CA 1.754 56.546 54.840 -0.081 0.000 0.749 192 L CB -0.755 41.242 42.059 -0.105 0.000 0.890 192 L HN 0.210 nan 8.230 nan 0.000 0.431 193 L N -1.036 120.101 121.223 -0.143 0.000 2.093 193 L HA -0.216 4.124 4.340 -0.000 0.000 0.208 193 L C 2.690 179.588 176.870 0.047 0.000 1.085 193 L CA 1.283 56.027 54.840 -0.159 0.000 0.755 193 L CB -0.608 41.294 42.059 -0.261 0.000 0.904 193 L HN 0.418 nan 8.230 nan 0.000 0.435 194 Q N -0.159 119.652 119.800 0.019 0.000 2.061 194 Q HA -0.199 4.140 4.340 -0.000 0.000 0.204 194 Q C 1.924 177.939 176.000 0.026 0.000 0.984 194 Q CA 1.459 57.284 55.803 0.036 0.000 0.846 194 Q CB -0.198 28.545 28.738 0.009 0.000 0.902 194 Q HN 0.500 nan 8.270 nan 0.000 0.421 195 N N 0.553 119.257 118.700 0.007 0.000 2.381 195 N HA -0.072 4.668 4.740 -0.000 0.000 0.182 195 N C 1.428 176.946 175.510 0.014 0.000 1.025 195 N CA 0.805 53.857 53.050 0.003 0.000 0.888 195 N CB 0.015 38.497 38.487 -0.008 0.000 0.965 195 N HN 0.235 nan 8.380 nan 0.000 0.438 196 L N -0.740 120.508 121.223 0.042 0.000 2.599 196 L HA 0.176 4.516 4.340 -0.000 0.000 0.230 196 L C 1.097 177.989 176.870 0.037 0.000 1.141 196 L CA 0.226 55.117 54.840 0.085 0.000 0.877 196 L CB -0.123 42.014 42.059 0.131 0.000 1.009 196 L HN 0.190 nan 8.230 nan 0.000 0.447 197 G N -1.418 107.375 108.800 -0.011 0.000 2.144 197 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.218 197 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.218 197 G C -0.212 174.527 174.900 -0.269 0.000 0.988 197 G CA -0.638 44.371 45.100 -0.151 0.000 0.659 197 G HN 0.210 nan 8.290 nan 0.000 0.522 198 Y N 1.477 121.774 120.300 -0.006 0.000 2.323 198 Y HA 0.594 5.144 4.550 -0.000 0.000 0.331 198 Y C 0.975 176.882 175.900 0.012 0.000 1.092 198 Y CA -0.462 57.651 58.100 0.020 0.000 1.150 198 Y CB 1.728 40.201 38.460 0.021 0.000 1.200 198 Y HN 0.104 nan 8.280 nan 0.000 0.472 199 S N 2.723 118.515 115.700 0.154 0.000 2.455 199 S HA 0.336 4.806 4.470 -0.000 0.000 0.278 199 S C -0.372 174.309 174.600 0.134 0.000 1.216 199 S CA -0.708 57.554 58.200 0.104 0.000 1.055 199 S CB 0.168 63.407 63.200 0.064 0.000 0.939 199 S HN 0.371 nan 8.310 nan 0.000 0.494 200 V N 3.837 123.800 119.914 0.082 0.000 2.370 200 V HA 0.331 4.451 4.120 -0.000 0.000 0.283 200 V C -0.036 176.071 176.094 0.023 0.000 1.023 200 V CA -0.767 61.562 62.300 0.048 0.000 0.857 200 V CB 1.577 33.403 31.823 0.004 0.000 0.985 200 V HN 0.704 nan 8.190 nan 0.000 0.443 201 D N 3.378 123.786 120.400 0.015 0.000 2.168 201 D HA 0.552 5.191 4.640 -0.000 0.000 0.246 201 D C -0.870 175.389 176.300 -0.068 0.000 1.050 201 D CA -0.103 53.892 54.000 -0.007 0.000 0.857 201 D CB 2.144 42.965 40.800 0.035 0.000 1.169 201 D HN 0.277 nan 8.370 nan 0.000 0.453 202 V N 4.748 124.626 119.914 -0.059 0.000 2.409 202 V HA 0.415 4.535 4.120 -0.000 0.000 0.291 202 V C -0.086 175.966 176.094 -0.071 0.000 1.020 202 V CA -0.799 61.453 62.300 -0.080 0.000 0.848 202 V CB 1.675 33.460 31.823 -0.063 0.000 0.990 202 V HN 0.357 nan 8.190 nan 0.000 0.430 203 K N 4.260 124.605 120.400 -0.091 0.000 2.345 203 K HA 0.663 4.983 4.320 -0.000 0.000 0.255 203 K C -0.964 175.593 176.600 -0.073 0.000 0.934 203 K CA -0.707 55.537 56.287 -0.072 0.000 0.801 203 K CB 2.948 35.405 32.500 -0.071 0.000 1.137 203 K HN 0.557 nan 8.250 nan 0.000 0.424 204 K N 1.606 121.968 120.400 -0.062 0.000 2.318 204 K HA 0.324 4.644 4.320 -0.000 0.000 0.249 204 K C -0.600 175.950 176.600 -0.084 0.000 0.942 204 K CA -0.912 55.333 56.287 -0.071 0.000 0.808 204 K CB 1.343 33.805 32.500 -0.063 0.000 1.189 204 K HN 0.532 nan 8.250 nan 0.000 0.428 205 N N 1.590 120.214 118.700 -0.125 0.000 2.671 205 N HA -0.199 4.541 4.740 -0.000 0.000 0.261 205 N C -1.163 174.273 175.510 -0.122 0.000 1.053 205 N CA 0.832 53.775 53.050 -0.179 0.000 0.732 205 N CB -1.179 37.206 38.487 -0.169 0.000 0.887 205 N HN 0.488 nan 8.380 nan 0.000 0.546 206 L N 0.118 121.286 121.223 -0.091 0.000 2.334 206 L HA 0.466 4.806 4.340 -0.000 0.000 0.273 206 L C 1.425 178.289 176.870 -0.010 0.000 1.013 206 L CA -0.879 53.940 54.840 -0.036 0.000 0.816 206 L CB 1.741 43.796 42.059 -0.006 0.000 1.278 206 L HN 0.264 nan 8.230 nan 0.000 0.431 207 T N -1.259 113.302 114.554 0.011 0.000 2.766 207 T HA 0.235 4.585 4.350 -0.000 0.000 0.295 207 T C 1.247 175.979 174.700 0.053 0.000 1.024 207 T CA 0.003 62.128 62.100 0.042 0.000 1.018 207 T CB 1.284 70.175 68.868 0.039 0.000 1.002 207 T HN 0.669 nan 8.240 nan 0.000 0.532 208 A N 0.613 123.472 122.820 0.064 0.000 1.978 208 A HA -0.036 4.284 4.320 -0.000 0.000 0.220 208 A C 2.671 180.283 177.584 0.047 0.000 1.170 208 A CA 2.038 54.108 52.037 0.056 0.000 0.636 208 A CB -1.384 17.646 19.000 0.050 0.000 0.810 208 A HN 0.877 nan 8.150 nan 0.000 0.448 209 S N -0.241 115.484 115.700 0.042 0.000 2.355 209 S HA -0.165 4.305 4.470 -0.000 0.000 0.222 209 S C 1.681 176.300 174.600 0.033 0.000 1.031 209 S CA 1.543 59.763 58.200 0.034 0.000 0.993 209 S CB -0.467 62.750 63.200 0.028 0.000 0.859 209 S HN 0.611 nan 8.310 nan 0.000 0.453 210 D N 1.183 121.601 120.400 0.030 0.000 2.117 210 D HA -0.095 4.545 4.640 -0.000 0.000 0.197 210 D C 2.024 178.347 176.300 0.038 0.000 0.987 210 D CA 1.111 55.126 54.000 0.026 0.000 0.829 210 D CB -0.398 40.411 40.800 0.015 0.000 0.961 210 D HN 0.463 nan 8.370 nan 0.000 0.460 211 M N 0.520 120.153 119.600 0.055 0.000 2.080 211 M HA -0.149 4.331 4.480 -0.000 0.000 0.260 211 M C 2.293 178.650 176.300 0.094 0.000 1.068 211 M CA 1.371 56.725 55.300 0.091 0.000 1.109 211 M CB -0.561 32.117 32.600 0.131 0.000 1.342 211 M HN -0.027 nan 8.290 nan 0.000 0.405 212 T N 0.184 114.780 114.554 0.071 0.000 2.652 212 T HA -0.139 4.211 4.350 -0.000 0.000 0.267 212 T C 1.769 176.500 174.700 0.052 0.000 1.039 212 T CA 2.052 64.189 62.100 0.061 0.000 1.153 212 T CB -0.505 68.388 68.868 0.042 0.000 0.863 212 T HN 0.432 nan 8.240 nan 0.000 0.428 213 T N 1.542 116.119 114.554 0.039 0.000 2.720 213 T HA -0.114 4.236 4.350 -0.000 0.000 0.268 213 T C 1.988 176.712 174.700 0.040 0.000 1.037 213 T CA 1.349 63.465 62.100 0.026 0.000 1.144 213 T CB -0.305 68.575 68.868 0.018 0.000 0.864 213 T HN 0.259 nan 8.240 nan 0.000 0.444 214 E N 0.623 120.853 120.200 0.051 0.000 2.110 214 E HA -0.033 4.317 4.350 -0.000 0.000 0.193 214 E C 1.910 178.576 176.600 0.110 0.000 0.988 214 E CA 0.553 56.990 56.400 0.062 0.000 0.804 214 E CB -0.487 29.232 29.700 0.031 0.000 0.745 214 E HN 0.226 nan 8.360 nan 0.000 0.458 215 L N 0.770 122.063 121.223 0.116 0.000 2.109 215 L HA -0.070 4.270 4.340 -0.000 0.000 0.207 215 L C 1.909 178.891 176.870 0.187 0.000 1.086 215 L CA 1.641 56.584 54.840 0.172 0.000 0.760 215 L CB -0.351 41.809 42.059 0.168 0.000 0.910 215 L HN 0.144 nan 8.230 nan 0.000 0.437 216 E N -1.043 119.217 120.200 0.101 0.000 2.072 216 E HA -0.206 4.144 4.350 -0.000 0.000 0.191 216 E C 2.212 178.816 176.600 0.007 0.000 0.985 216 E CA 1.095 57.509 56.400 0.024 0.000 0.801 216 E CB -0.199 29.469 29.700 -0.053 0.000 0.750 216 E HN 0.556 nan 8.360 nan 0.000 0.452 217 A N 0.891 123.741 122.820 0.050 0.000 1.877 217 A HA -0.202 4.117 4.320 -0.000 0.000 0.216 217 A C 1.988 179.675 177.584 0.171 0.000 1.186 217 A CA 1.165 53.247 52.037 0.076 0.000 0.620 217 A CB -0.791 18.253 19.000 0.073 0.000 0.822 217 A HN 0.334 nan 8.150 nan 0.000 0.443 218 F N 1.060 121.060 119.950 0.083 0.000 2.095 218 F HA -0.136 4.391 4.527 -0.000 0.000 0.298 218 F C 2.537 178.497 175.800 0.267 0.000 1.104 218 F CA 1.319 59.403 58.000 0.139 0.000 1.232 218 F CB -0.476 38.589 39.000 0.109 0.000 0.987 218 F HN 0.241 nan 8.300 nan 0.000 0.475 219 A N -1.268 121.717 122.820 0.274 0.000 2.024 219 A HA -0.235 4.084 4.320 -0.000 0.000 0.220 219 A C 1.507 179.248 177.584 0.261 0.000 1.164 219 A CA 1.979 54.141 52.037 0.207 0.000 0.643 219 A CB -1.055 18.089 19.000 0.241 0.000 0.806 219 A HN 0.601 nan 8.150 nan 0.000 0.451 220 H N -0.974 118.124 119.070 0.046 0.000 2.551 220 H HA 0.210 4.766 4.556 -0.000 0.000 0.271 220 H C 0.373 175.689 175.328 -0.019 0.000 0.984 220 H CA -0.235 55.827 56.048 0.024 0.000 1.164 220 H CB 0.107 29.883 29.762 0.023 0.000 1.437 220 H HN 0.218 nan 8.280 nan 0.000 0.550 221 R N 2.223 122.729 120.500 0.009 0.000 2.480 221 R HA -0.030 4.310 4.340 -0.000 0.000 0.303 221 R C -1.658 174.528 176.300 -0.191 0.000 0.985 221 R CA -0.802 55.195 56.100 -0.171 0.000 1.051 221 R CB 0.332 30.367 30.300 -0.441 0.000 0.935 221 R HN 0.291 nan 8.270 nan 0.000 0.410 222 P HA -0.073 nan 4.420 nan 0.000 0.226 222 P C 0.231 177.461 177.300 -0.117 0.000 1.153 222 P CA 0.889 63.935 63.100 -0.091 0.000 0.777 222 P CB 0.372 32.036 31.700 -0.059 0.000 0.794 223 E N -0.911 119.167 120.200 -0.204 0.000 2.204 223 E HA -0.189 4.161 4.350 -0.000 0.000 0.195 223 E C 1.973 178.477 176.600 -0.160 0.000 0.990 223 E CA 0.871 57.155 56.400 -0.193 0.000 0.821 223 E CB -0.642 28.917 29.700 -0.235 0.000 0.750 223 E HN 0.417 nan 8.360 nan 0.000 0.477 224 H N 0.530 119.536 119.070 -0.107 0.000 2.422 224 H HA -0.043 4.513 4.556 -0.000 0.000 0.298 224 H C 1.768 177.059 175.328 -0.061 0.000 1.098 224 H CA 1.052 57.041 56.048 -0.098 0.000 1.315 224 H CB 0.045 29.721 29.762 -0.143 0.000 1.382 224 H HN 0.126 nan 8.280 nan 0.000 0.523 225 K N 0.245 120.674 120.400 0.049 0.000 2.103 225 K HA -0.082 4.238 4.320 -0.000 0.000 0.207 225 K C 1.251 177.858 176.600 0.012 0.000 1.048 225 K CA 1.710 58.007 56.287 0.017 0.000 0.930 225 K CB 0.098 32.594 32.500 -0.006 0.000 0.716 225 K HN 0.362 nan 8.250 nan 0.000 0.444 226 T N -2.154 112.401 114.554 0.002 0.000 3.243 226 T HA 0.184 4.534 4.350 -0.000 0.000 0.264 226 T C 0.151 174.855 174.700 0.005 0.000 1.000 226 T CA -0.592 61.508 62.100 -0.001 0.000 0.901 226 T CB 0.595 69.454 68.868 -0.014 0.000 1.083 226 T HN -0.117 nan 8.240 nan 0.000 0.559 227 S N 1.216 116.934 115.700 0.030 0.000 2.704 227 S HA 0.517 4.987 4.470 -0.000 0.000 0.305 227 S C -0.216 174.417 174.600 0.055 0.000 1.107 227 S CA -0.568 57.661 58.200 0.048 0.000 0.993 227 S CB 1.410 64.676 63.200 0.110 0.000 1.110 227 S HN 0.461 nan 8.310 nan 0.000 0.534 228 D N -0.117 120.318 120.400 0.058 0.000 2.469 228 D HA 0.265 4.905 4.640 -0.000 0.000 0.213 228 D C 0.036 176.362 176.300 0.044 0.000 1.135 228 D CA 0.024 54.057 54.000 0.056 0.000 0.834 228 D CB 0.099 40.938 40.800 0.066 0.000 1.009 228 D HN 0.468 nan 8.370 nan 0.000 0.507 229 S N -2.448 113.306 115.700 0.091 0.000 2.645 229 S HA 0.587 5.057 4.470 -0.000 0.000 0.268 229 S C -1.025 173.726 174.600 0.251 0.000 1.110 229 S CA -0.823 57.435 58.200 0.098 0.000 0.823 229 S CB 1.846 65.145 63.200 0.165 0.000 1.091 229 S HN 0.027 nan 8.310 nan 0.000 0.466 230 T N 0.221 114.854 114.554 0.132 0.000 2.868 230 T HA 0.724 5.074 4.350 -0.000 0.000 0.306 230 T C -2.188 172.463 174.700 -0.081 0.000 1.224 230 T CA -0.458 61.771 62.100 0.216 0.000 1.012 230 T CB 0.915 69.913 68.868 0.217 0.000 1.221 230 T HN 0.510 nan 8.240 nan 0.000 0.499 231 F N 2.647 122.505 119.950 -0.154 0.000 2.520 231 F HA 0.706 5.233 4.527 -0.000 0.000 0.322 231 F C -0.659 175.014 175.800 -0.211 0.000 1.103 231 F CA -0.996 56.860 58.000 -0.241 0.000 0.926 231 F CB 1.799 40.546 39.000 -0.422 0.000 1.154 231 F HN 0.183 nan 8.300 nan 0.000 0.453 232 L N 4.594 125.770 121.223 -0.080 0.000 2.349 232 L HA 0.587 4.927 4.340 -0.000 0.000 0.278 232 L C -0.841 175.891 176.870 -0.231 0.000 0.996 232 L CA -0.722 53.965 54.840 -0.255 0.000 0.825 232 L CB 1.555 43.507 42.059 -0.178 0.000 1.243 232 L HN 0.267 nan 8.230 nan 0.000 0.412 233 V N 4.456 124.135 119.914 -0.391 0.000 2.409 233 V HA 0.505 4.625 4.120 -0.000 0.000 0.291 233 V C -0.530 175.294 176.094 -0.450 0.000 1.020 233 V CA -0.544 61.604 62.300 -0.252 0.000 0.848 233 V CB 1.727 33.458 31.823 -0.153 0.000 0.990 233 V HN 0.395 nan 8.190 nan 0.000 0.430 234 F N 4.746 124.663 119.950 -0.055 0.000 2.458 234 F HA 0.751 5.278 4.527 -0.000 0.000 0.336 234 F C 0.175 175.959 175.800 -0.026 0.000 1.114 234 F CA -0.622 57.353 58.000 -0.042 0.000 0.987 234 F CB 1.925 40.905 39.000 -0.034 0.000 1.130 234 F HN 0.251 nan 8.300 nan 0.000 0.458 235 M N 3.581 123.262 119.600 0.135 0.000 2.124 235 M HA 0.505 4.985 4.480 -0.000 0.000 0.280 235 M C -0.636 175.727 176.300 0.104 0.000 0.954 235 M CA -0.235 55.114 55.300 0.081 0.000 0.958 235 M CB 2.147 34.761 32.600 0.024 0.000 1.611 235 M HN 0.611 nan 8.290 nan 0.000 0.449 236 S N 0.011 115.771 115.700 0.100 0.000 2.661 236 S HA 0.484 4.954 4.470 -0.000 0.000 0.268 236 S C -1.358 173.253 174.600 0.018 0.000 1.162 236 S CA -0.773 57.535 58.200 0.180 0.000 0.817 236 S CB 1.345 64.708 63.200 0.272 0.000 1.141 236 S HN 0.752 nan 8.310 nan 0.000 0.477 237 H N 0.143 119.251 119.070 0.064 0.000 2.757 237 H HA 0.484 5.040 4.556 -0.000 0.000 0.370 237 H C 0.557 175.839 175.328 -0.078 0.000 1.172 237 H CA 1.019 56.992 56.048 -0.124 0.000 1.426 237 H CB 0.785 30.300 29.762 -0.410 0.000 1.438 237 H HN 0.787 nan 8.280 nan 0.000 0.612 238 G N 0.695 109.516 108.800 0.035 0.000 2.690 238 G HA2 0.535 4.495 3.960 -0.000 0.000 0.293 238 G HA3 0.535 4.495 3.960 -0.000 0.000 0.293 238 G C -0.860 174.011 174.900 -0.047 0.000 1.399 238 G CA -0.640 44.442 45.100 -0.029 0.000 0.890 238 G HN 0.651 nan 8.290 nan 0.000 0.485 239 I N -2.152 118.370 120.570 -0.079 0.000 3.343 239 I HA 0.694 4.864 4.170 -0.000 0.000 0.315 239 I C 1.357 177.448 176.117 -0.044 0.000 1.153 239 I CA -1.364 59.902 61.300 -0.057 0.000 0.952 239 I CB 2.041 39.999 38.000 -0.070 0.000 1.287 239 I HN 0.530 nan 8.210 nan 0.000 0.472 240 R N 1.099 121.584 120.500 -0.027 0.000 2.103 240 R HA -0.160 4.180 4.340 -0.000 0.000 0.242 240 R C 1.624 177.906 176.300 -0.029 0.000 1.142 240 R CA 2.419 58.505 56.100 -0.022 0.000 0.960 240 R CB -0.442 29.851 30.300 -0.012 0.000 0.858 240 R HN 0.790 nan 8.270 nan 0.000 0.439 241 E N -1.161 119.020 120.200 -0.031 0.000 2.204 241 E HA 0.126 4.476 4.350 -0.000 0.000 0.194 241 E C 0.770 177.342 176.600 -0.046 0.000 0.989 241 E CA 1.109 57.490 56.400 -0.031 0.000 0.824 241 E CB 0.235 29.924 29.700 -0.019 0.000 0.756 241 E HN 0.560 nan 8.360 nan 0.000 0.477 242 G N -0.804 107.957 108.800 -0.065 0.000 2.441 242 G HA2 0.110 4.070 3.960 -0.000 0.000 0.222 242 G HA3 0.110 4.070 3.960 -0.000 0.000 0.222 242 G C -1.400 173.444 174.900 -0.093 0.000 1.254 242 G CA -0.915 44.139 45.100 -0.077 0.000 0.959 242 G HN -0.000 nan 8.290 nan 0.000 0.474 243 I N 0.956 121.468 120.570 -0.097 0.000 2.365 243 I HA 0.354 4.524 4.170 -0.000 0.000 0.291 243 I C 0.302 176.393 176.117 -0.043 0.000 1.004 243 I CA -0.565 60.696 61.300 -0.065 0.000 1.311 243 I CB 1.396 39.344 38.000 -0.086 0.000 1.401 243 I HN 0.469 nan 8.210 nan 0.000 0.491 244 C N 5.637 124.931 119.300 -0.010 0.000 2.576 244 C HA 0.426 4.886 4.460 -0.000 0.000 0.401 244 C C 1.208 176.338 174.990 0.234 0.000 1.314 244 C CA -0.653 58.380 59.018 0.026 0.000 1.855 244 C CB -0.619 27.122 27.740 0.001 0.000 2.537 244 C HN 0.930 nan 8.230 nan 0.000 0.578 245 G N 2.359 111.278 108.800 0.198 0.000 2.599 245 G HA2 0.307 4.267 3.960 -0.000 0.000 0.264 245 G HA3 0.307 4.267 3.960 -0.000 0.000 0.264 245 G C 0.848 175.921 174.900 0.288 0.000 1.200 245 G CA -0.493 44.724 45.100 0.196 0.000 0.896 245 G HN 0.931 nan 8.290 nan 0.000 0.536 246 K N -0.687 119.769 120.400 0.094 0.000 2.280 246 K HA -0.031 4.289 4.320 -0.000 0.000 0.202 246 K C 1.491 178.208 176.600 0.194 0.000 1.047 246 K CA 1.295 57.582 56.287 -0.001 0.000 0.942 246 K CB 0.059 32.445 32.500 -0.190 0.000 0.739 246 K HN 0.365 nan 8.250 nan 0.000 0.457 247 K N 0.569 121.073 120.400 0.172 0.000 2.374 247 K HA 0.017 4.337 4.320 -0.000 0.000 0.196 247 K C -0.307 176.385 176.600 0.154 0.000 1.023 247 K CA -0.241 56.128 56.287 0.137 0.000 1.103 247 K CB 0.019 32.568 32.500 0.081 0.000 0.848 247 K HN 0.266 nan 8.250 nan 0.000 0.528 248 H N 0.677 119.832 119.070 0.142 0.000 2.928 248 H HA 0.067 4.623 4.556 -0.000 0.000 0.338 248 H C -0.712 174.640 175.328 0.039 0.000 1.047 248 H CA 0.549 56.648 56.048 0.084 0.000 1.435 248 H CB 0.528 30.341 29.762 0.086 0.000 1.428 248 H HN -0.141 nan 8.280 nan 0.000 0.590 249 S N 3.523 118.786 115.700 -0.728 0.000 2.588 249 S HA 0.104 4.574 4.470 -0.000 0.000 0.275 249 S C 0.689 174.902 174.600 -0.644 0.000 1.130 249 S CA -0.940 56.926 58.200 -0.556 0.000 0.855 249 S CB 1.837 64.899 63.200 -0.229 0.000 1.116 249 S HN 0.814 nan 8.310 nan 0.000 0.472 250 E N 1.324 121.316 120.200 -0.345 0.000 2.118 250 E HA -0.240 4.109 4.350 -0.000 0.000 0.195 250 E C 2.550 179.081 176.600 -0.116 0.000 0.992 250 E CA 1.852 58.153 56.400 -0.165 0.000 0.804 250 E CB -0.234 29.418 29.700 -0.079 0.000 0.741 250 E HN 0.751 nan 8.360 nan 0.000 0.458 251 Q N 0.430 120.161 119.800 -0.114 0.000 2.049 251 Q HA -0.020 4.320 4.340 -0.000 0.000 0.198 251 Q C 1.440 177.403 176.000 -0.062 0.000 0.971 251 Q CA 1.382 57.143 55.803 -0.070 0.000 0.833 251 Q CB -0.057 28.646 28.738 -0.057 0.000 0.896 251 Q HN 0.097 nan 8.270 nan 0.000 0.434 252 V N 2.285 122.145 119.914 -0.090 0.000 2.327 252 V HA 0.325 4.444 4.120 -0.000 0.000 0.272 252 V C -2.745 173.313 176.094 -0.060 0.000 1.019 252 V CA -1.935 60.334 62.300 -0.052 0.000 0.814 252 V CB 1.265 33.070 31.823 -0.030 0.000 1.040 252 V HN 0.254 nan 8.190 nan 0.000 0.440 253 P HA 0.170 nan 4.420 nan 0.000 0.266 253 P C -0.603 176.820 177.300 0.206 0.000 1.195 253 P CA 0.232 63.433 63.100 0.168 0.000 0.768 253 P CB 0.544 32.346 31.700 0.171 0.000 0.838 254 D N 3.397 124.023 120.400 0.377 0.000 2.363 254 D HA 0.295 4.935 4.640 -0.000 0.000 0.258 254 D C -1.311 175.082 176.300 0.155 0.000 1.259 254 D CA -0.138 53.988 54.000 0.211 0.000 0.921 254 D CB -0.128 40.790 40.800 0.196 0.000 1.201 254 D HN -0.016 nan 8.370 nan 0.000 0.524 255 I N 2.997 123.616 120.570 0.081 0.000 2.498 255 I HA 0.344 4.514 4.170 -0.000 0.000 0.290 255 I C -0.623 175.494 176.117 -0.000 0.000 1.032 255 I CA -1.000 60.301 61.300 0.002 0.000 1.073 255 I CB 1.674 39.660 38.000 -0.023 0.000 1.251 255 I HN 0.327 nan 8.210 nan 0.000 0.426 256 L N 6.883 128.092 121.223 -0.024 0.000 2.257 256 L HA 0.361 4.701 4.340 -0.000 0.000 0.290 256 L C 0.153 176.977 176.870 -0.078 0.000 1.044 256 L CA 0.093 54.905 54.840 -0.045 0.000 0.810 256 L CB 0.694 42.715 42.059 -0.064 0.000 1.193 256 L HN 0.540 nan 8.230 nan 0.000 0.425 257 Q N 4.177 123.946 119.800 -0.053 0.000 2.327 257 Q HA 0.195 4.535 4.340 -0.000 0.000 0.254 257 Q C 0.917 176.883 176.000 -0.057 0.000 0.952 257 Q CA -0.352 55.423 55.803 -0.048 0.000 0.884 257 Q CB 1.502 30.228 28.738 -0.021 0.000 1.224 257 Q HN 0.756 nan 8.270 nan 0.000 0.422 258 L N 1.747 122.942 121.223 -0.045 0.000 2.083 258 L HA -0.221 4.119 4.340 -0.000 0.000 0.209 258 L C 1.620 178.571 176.870 0.136 0.000 1.083 258 L CA 0.764 55.610 54.840 0.010 0.000 0.752 258 L CB -0.579 41.501 42.059 0.034 0.000 0.899 258 L HN 0.685 nan 8.230 nan 0.000 0.433 259 N N 0.858 119.591 118.700 0.056 0.000 2.094 259 N HA -0.203 4.537 4.740 -0.000 0.000 0.191 259 N C 1.897 177.477 175.510 0.116 0.000 1.023 259 N CA 1.787 54.875 53.050 0.063 0.000 0.857 259 N CB -0.225 38.263 38.487 0.002 0.000 1.013 259 N HN 0.345 nan 8.380 nan 0.000 0.426 260 A N 0.935 123.794 122.820 0.064 0.000 1.933 260 A HA -0.066 4.254 4.320 -0.000 0.000 0.218 260 A C 2.346 179.970 177.584 0.067 0.000 1.175 260 A CA 0.830 52.900 52.037 0.054 0.000 0.628 260 A CB -0.575 18.438 19.000 0.022 0.000 0.814 260 A HN 0.246 nan 8.150 nan 0.000 0.444 261 I N -1.801 118.796 120.570 0.045 0.000 2.142 261 I HA -0.265 3.905 4.170 -0.000 0.000 0.240 261 I C 2.284 178.399 176.117 -0.003 0.000 1.078 261 I CA 1.534 62.830 61.300 -0.007 0.000 1.343 261 I CB -0.525 37.381 38.000 -0.158 0.000 1.046 261 I HN 0.292 nan 8.210 nan 0.000 0.405 262 F N 1.218 121.165 119.950 -0.006 0.000 2.102 262 F HA -0.224 4.303 4.527 -0.000 0.000 0.298 262 F C 2.504 178.313 175.800 0.014 0.000 1.105 262 F CA 1.507 59.509 58.000 0.003 0.000 1.239 262 F CB -0.870 38.124 39.000 -0.011 0.000 0.991 262 F HN 0.092 nan 8.300 nan 0.000 0.474 263 N N 0.171 118.991 118.700 0.200 0.000 2.061 263 N HA -0.212 4.527 4.740 -0.000 0.000 0.193 263 N C 1.896 177.461 175.510 0.093 0.000 1.030 263 N CA 1.684 54.806 53.050 0.119 0.000 0.856 263 N CB -0.518 38.022 38.487 0.088 0.000 1.023 263 N HN 0.305 nan 8.380 nan 0.000 0.424 264 M N -0.245 119.407 119.600 0.086 0.000 2.374 264 M HA -0.035 4.445 4.480 -0.000 0.000 0.264 264 M C 0.824 177.175 176.300 0.086 0.000 1.067 264 M CA 0.739 56.091 55.300 0.087 0.000 1.103 264 M CB 0.197 32.851 32.600 0.091 0.000 1.402 264 M HN 0.023 nan 8.290 nan 0.000 0.444 265 L N 0.261 121.517 121.223 0.054 0.000 2.728 265 L HA 0.154 4.494 4.340 -0.000 0.000 0.238 265 L C 0.767 177.642 176.870 0.008 0.000 1.143 265 L CA 0.238 55.088 54.840 0.017 0.000 0.937 265 L CB -1.513 40.524 42.059 -0.037 0.000 1.225 265 L HN 0.433 nan 8.230 nan 0.000 0.507 266 N N -1.660 117.068 118.700 0.046 0.000 2.294 266 N HA -0.037 4.703 4.740 -0.000 0.000 0.248 266 N C 0.709 176.236 175.510 0.029 0.000 1.300 266 N CA 0.099 53.180 53.050 0.051 0.000 0.925 266 N CB 0.787 39.320 38.487 0.077 0.000 1.188 266 N HN -0.177 nan 8.380 nan 0.000 0.512 267 T N -0.372 114.199 114.554 0.027 0.000 2.788 267 T HA -0.171 4.178 4.350 -0.000 0.000 0.268 267 T C 1.709 176.417 174.700 0.013 0.000 1.044 267 T CA 1.252 63.360 62.100 0.014 0.000 1.139 267 T CB -0.246 68.633 68.868 0.018 0.000 0.867 267 T HN 0.579 nan 8.240 nan 0.000 0.454 268 K N 1.166 121.581 120.400 0.026 0.000 2.001 268 K HA -0.043 4.277 4.320 -0.000 0.000 0.208 268 K C 1.871 178.494 176.600 0.038 0.000 1.048 268 K CA 1.628 57.932 56.287 0.029 0.000 0.932 268 K CB -0.093 32.429 32.500 0.037 0.000 0.715 268 K HN 0.321 nan 8.250 nan 0.000 0.437 269 N N -1.436 117.299 118.700 0.059 0.000 2.424 269 N HA 0.004 4.744 4.740 -0.000 0.000 0.178 269 N C -0.353 175.220 175.510 0.104 0.000 1.060 269 N CA 0.212 53.329 53.050 0.112 0.000 0.901 269 N CB 0.635 39.193 38.487 0.119 0.000 0.979 269 N HN 0.081 nan 8.380 nan 0.000 0.451 270 C N 1.529 120.846 119.300 0.028 0.000 3.495 270 C HA 0.371 4.831 4.460 -0.000 0.000 0.201 270 C C -1.691 173.267 174.990 -0.054 0.000 1.408 270 C CA -1.671 57.333 59.018 -0.024 0.000 1.367 270 C CB 0.001 27.724 27.740 -0.029 0.000 1.845 270 C HN 0.229 nan 8.230 nan 0.000 0.500 271 P HA -0.075 nan 4.420 nan 0.000 0.220 271 P C 1.470 178.742 177.300 -0.046 0.000 1.148 271 P CA 1.323 64.395 63.100 -0.046 0.000 0.803 271 P CB 0.172 31.841 31.700 -0.051 0.000 0.782 272 S N -0.339 115.326 115.700 -0.057 0.000 2.474 272 S HA 0.015 4.485 4.470 -0.000 0.000 0.235 272 S C 1.561 176.138 174.600 -0.039 0.000 0.997 272 S CA 0.713 58.894 58.200 -0.031 0.000 0.949 272 S CB -0.582 62.621 63.200 0.004 0.000 0.766 272 S HN 0.201 nan 8.310 nan 0.000 0.517 273 L N 0.910 122.079 121.223 -0.089 0.000 2.818 273 L HA 0.249 4.589 4.340 -0.000 0.000 0.243 273 L C 0.620 177.453 176.870 -0.063 0.000 1.185 273 L CA -0.155 54.619 54.840 -0.110 0.000 0.988 273 L CB 0.029 41.957 42.059 -0.218 0.000 1.292 273 L HN 0.089 nan 8.230 nan 0.000 0.519 274 K N 1.361 121.742 120.400 -0.031 0.000 2.451 274 K HA -0.076 4.244 4.320 -0.000 0.000 0.280 274 K C -0.013 176.599 176.600 0.019 0.000 1.020 274 K CA 0.391 56.677 56.287 -0.002 0.000 1.008 274 K CB 0.392 32.894 32.500 0.004 0.000 0.917 274 K HN 0.132 nan 8.250 nan 0.000 0.478 275 D N 1.560 121.988 120.400 0.046 0.000 3.079 275 D HA -0.164 4.476 4.640 -0.000 0.000 0.214 275 D C -0.990 175.379 176.300 0.116 0.000 1.145 275 D CA 1.284 55.348 54.000 0.107 0.000 0.958 275 D CB -0.660 40.201 40.800 0.102 0.000 1.117 275 D HN 0.575 nan 8.370 nan 0.000 0.416 276 K N 0.507 120.897 120.400 -0.016 0.000 2.324 276 K HA 0.436 4.756 4.320 -0.000 0.000 0.253 276 K C -2.563 173.845 176.600 -0.320 0.000 0.932 276 K CA -1.690 54.508 56.287 -0.149 0.000 0.799 276 K CB 2.396 34.848 32.500 -0.080 0.000 1.154 276 K HN -0.193 nan 8.250 nan 0.000 0.425 277 P HA 0.035 nan 4.420 nan 0.000 0.267 277 P C -1.267 175.822 177.300 -0.350 0.000 1.209 277 P CA -0.104 62.644 63.100 -0.586 0.000 0.763 277 P CB 0.458 31.703 31.700 -0.759 0.000 0.816 278 K N 2.353 122.580 120.400 -0.289 0.000 2.449 278 K HA 0.401 4.721 4.320 -0.000 0.000 0.257 278 K C -0.796 175.612 176.600 -0.321 0.000 0.989 278 K CA -0.800 55.325 56.287 -0.269 0.000 0.916 278 K CB 1.464 33.844 32.500 -0.200 0.000 1.136 278 K HN 0.173 nan 8.250 nan 0.000 0.439 279 V N 5.384 125.009 119.914 -0.483 0.000 2.364 279 V HA 0.356 4.476 4.120 -0.000 0.000 0.272 279 V C -0.017 175.890 176.094 -0.313 0.000 1.036 279 V CA -0.658 61.334 62.300 -0.513 0.000 0.880 279 V CB 0.778 31.985 31.823 -1.027 0.000 0.991 279 V HN 0.638 nan 8.190 nan 0.000 0.460 280 I N 6.158 126.623 120.570 -0.174 0.000 2.330 280 I HA 0.432 4.602 4.170 -0.000 0.000 0.289 280 I C -0.637 175.498 176.117 0.030 0.000 1.001 280 I CA -0.368 60.897 61.300 -0.059 0.000 1.193 280 I CB 1.411 39.334 38.000 -0.128 0.000 1.345 280 I HN 0.337 nan 8.210 nan 0.000 0.461 281 I N 7.755 128.376 120.570 0.085 0.000 2.362 281 I HA 0.453 4.623 4.170 -0.000 0.000 0.289 281 I C -0.157 176.047 176.117 0.146 0.000 0.994 281 I CA -0.498 60.860 61.300 0.096 0.000 1.158 281 I CB 1.543 39.595 38.000 0.086 0.000 1.315 281 I HN 0.443 nan 8.210 nan 0.000 0.451 282 I N 5.517 126.157 120.570 0.116 0.000 2.439 282 I HA 0.205 4.375 4.170 -0.000 0.000 0.283 282 I C -0.244 175.915 176.117 0.070 0.000 1.023 282 I CA -0.772 60.602 61.300 0.124 0.000 1.100 282 I CB 1.891 39.939 38.000 0.080 0.000 1.238 282 I HN 0.458 nan 8.210 nan 0.000 0.445 283 Q N 6.464 126.304 119.800 0.067 0.000 2.390 283 Q HA 0.804 5.144 4.340 -0.000 0.000 0.249 283 Q C -1.169 174.843 176.000 0.020 0.000 0.996 283 Q CA -0.272 55.549 55.803 0.030 0.000 0.899 283 Q CB 1.343 30.090 28.738 0.016 0.000 1.216 283 Q HN 0.772 nan 8.270 nan 0.000 0.465 284 A N 2.602 125.424 122.820 0.003 0.000 2.590 284 A HA 0.471 4.791 4.320 -0.000 0.000 0.294 284 A C -0.878 176.699 177.584 -0.012 0.000 1.046 284 A CA -0.788 51.242 52.037 -0.012 0.000 0.684 284 A CB 0.376 19.378 19.000 0.003 0.000 1.279 284 A HN 0.717 nan 8.150 nan 0.000 0.415 285 C N 0.859 120.152 119.300 -0.012 0.000 2.689 285 C HA 0.315 4.775 4.460 -0.000 0.000 0.409 285 C C 1.563 176.547 174.990 -0.009 0.000 1.293 285 C CA 0.132 59.148 59.018 -0.003 0.000 2.136 285 C CB 0.064 27.811 27.740 0.013 0.000 2.719 285 C HN 0.781 nan 8.230 nan 0.000 0.644 286 K N 1.038 121.433 120.400 -0.009 0.000 2.514 286 K HA 0.389 4.709 4.320 -0.000 0.000 0.207 286 K C 0.483 177.075 176.600 -0.012 0.000 1.035 286 K CA 0.228 56.506 56.287 -0.014 0.000 1.113 286 K CB 0.347 32.839 32.500 -0.013 0.000 0.846 286 K HN 1.007 nan 8.250 nan 0.000 0.491 287 G N 0.399 109.195 108.800 -0.007 0.000 2.359 287 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.314 287 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.314 287 G C -1.192 173.711 174.900 0.005 0.000 1.364 287 G CA -0.774 44.325 45.100 -0.001 0.000 0.978 287 G HN 0.035 nan 8.290 nan 0.000 0.615 288 D N -0.025 120.380 120.400 0.009 0.000 2.342 288 D HA 0.189 4.828 4.640 -0.000 0.000 0.221 288 D C 1.152 177.462 176.300 0.016 0.000 1.101 288 D CA 0.571 54.579 54.000 0.013 0.000 0.837 288 D CB 0.913 41.721 40.800 0.013 0.000 0.938 288 D HN 0.384 nan 8.370 nan 0.000 0.508 289 S N 1.863 117.571 115.700 0.013 0.000 2.548 289 S HA 0.159 4.629 4.470 -0.000 0.000 0.277 289 S C -0.919 173.687 174.600 0.010 0.000 1.315 289 S CA -1.132 57.077 58.200 0.016 0.000 1.050 289 S CB 1.306 64.513 63.200 0.011 0.000 0.918 289 S HN -0.056 nan 8.310 nan 0.000 0.497 290 P HA 0.085 nan 4.420 nan 0.000 0.223 290 P C 0.885 178.166 177.300 -0.032 0.000 1.144 290 P CA 1.206 64.307 63.100 0.001 0.000 0.783 290 P CB -0.550 31.162 31.700 0.020 0.000 0.771 291 G N -0.277 108.503 108.800 -0.032 0.000 2.160 291 G HA2 -0.104 3.855 3.960 -0.000 0.000 0.244 291 G HA3 -0.104 3.855 3.960 -0.000 0.000 0.244 291 G C 0.033 174.883 174.900 -0.083 0.000 1.022 291 G CA 0.059 45.132 45.100 -0.045 0.000 0.741 291 G HN 0.685 nan 8.290 nan 0.000 0.508 292 V N -3.605 116.234 119.914 -0.125 0.000 3.040 292 V HA 0.936 5.056 4.120 -0.000 0.000 0.312 292 V C -0.030 175.925 176.094 -0.231 0.000 1.115 292 V CA -0.786 61.377 62.300 -0.229 0.000 0.998 292 V CB 2.198 33.767 31.823 -0.424 0.000 1.042 292 V HN 1.230 nan 8.190 nan 0.000 0.433 293 V N 2.398 122.174 119.914 -0.230 0.000 2.769 293 V HA 0.735 4.855 4.120 -0.000 0.000 0.312 293 V C -1.409 174.582 176.094 -0.171 0.000 1.061 293 V CA -0.636 61.593 62.300 -0.119 0.000 0.931 293 V CB 2.132 33.969 31.823 0.023 0.000 1.010 293 V HN 1.001 nan 8.190 nan 0.000 0.433 294 W N 5.768 127.123 121.300 0.092 0.000 2.449 294 W HA 0.706 5.366 4.660 -0.000 0.000 0.331 294 W C -0.457 176.156 176.519 0.156 0.000 1.119 294 W CA -0.482 56.892 57.345 0.049 0.000 1.240 294 W CB 1.358 30.809 29.460 -0.016 0.000 1.251 294 W HN 0.599 nan 8.180 nan 0.000 0.576 295 F N -0.042 120.051 119.950 0.238 0.000 2.588 295 F HA 0.571 5.098 4.527 -0.000 0.000 0.310 295 F C 0.574 176.452 175.800 0.130 0.000 1.082 295 F CA -1.800 56.284 58.000 0.140 0.000 0.929 295 F CB 1.497 40.542 39.000 0.074 0.000 1.254 295 F HN 0.372 nan 8.300 nan 0.000 0.455 296 K N 0.029 120.563 120.400 0.224 0.000 2.005 296 K HA -0.009 4.311 4.320 -0.000 0.000 0.206 296 K C 0.081 176.791 176.600 0.183 0.000 1.044 296 K CA 1.140 57.497 56.287 0.116 0.000 0.942 296 K CB -0.056 32.504 32.500 0.100 0.000 0.727 296 K HN 0.818 nan 8.250 nan 0.000 0.439 297 D N 0.000 120.588 120.400 0.313 0.000 6.856 297 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 297 D CA 0.000 54.170 54.000 0.284 0.000 0.868 297 D CB 0.000 40.888 40.800 0.146 0.000 0.688 297 D HN 0.000 nan 8.370 nan 0.000 0.683