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 2hbz_1_A DATA FIRST_RESID 132 DATA SEQUENCE NVKLCSLEEA QRIWXXXSAE IYPIMDKSSR TRLALIICNE EFDSIPRRTG DATA SEQUENCE AEVDITGMTM LLQNLGYSVD VKKNLTASDM TTELEAFAHR PEHKTSDSTF DATA SEQUENCE LVFMSHGIRE GICGKKHSEQ VPDILQLNAI FNMLNTKNCP SLKDKPKVII DATA SEQUENCE IQACAGDSPG VVWFKD 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 132 N HA 0.000 nan 4.740 nan 0.000 0.220 132 N C 0.000 175.507 175.510 -0.005 0.000 1.280 132 N CA 0.000 53.046 53.050 -0.006 0.000 0.885 132 N CB 0.000 38.480 38.487 -0.012 0.000 1.341 133 V N 2.299 122.212 119.914 -0.002 0.000 2.439 133 V HA 0.349 4.469 4.120 -0.000 0.000 0.282 133 V C 0.575 176.674 176.094 0.008 0.000 1.039 133 V CA -0.785 61.516 62.300 0.002 0.000 0.913 133 V CB 1.615 33.440 31.823 0.004 0.000 0.983 133 V HN 0.068 nan 8.190 nan 0.000 0.460 134 K N 3.300 123.706 120.400 0.010 0.000 2.451 134 K HA 0.165 4.485 4.320 -0.000 0.000 0.280 134 K C -0.631 175.980 176.600 0.018 0.000 1.020 134 K CA -0.347 55.948 56.287 0.013 0.000 1.008 134 K CB 0.392 32.901 32.500 0.013 0.000 0.917 134 K HN 0.303 nan 8.250 nan 0.000 0.478 135 L N 3.116 124.350 121.223 0.019 0.000 2.371 135 L HA 0.094 4.434 4.340 -0.000 0.000 0.272 135 L C -0.058 176.829 176.870 0.029 0.000 1.124 135 L CA -0.050 54.804 54.840 0.023 0.000 0.816 135 L CB 1.059 43.130 42.059 0.020 0.000 1.129 135 L HN 0.701 nan 8.230 nan 0.000 0.448 136 C N 4.088 123.410 119.300 0.037 0.000 2.442 136 C HA 0.476 4.936 4.460 -0.000 0.000 0.362 136 C C 1.050 176.066 174.990 0.044 0.000 1.242 136 C CA -0.806 58.239 59.018 0.044 0.000 1.741 136 C CB -1.441 26.334 27.740 0.058 0.000 2.378 136 C HN 0.919 nan 8.230 nan 0.000 0.549 137 S N 5.093 120.816 115.700 0.039 0.000 2.596 137 S HA 0.138 4.608 4.470 -0.000 0.000 0.260 137 S C 0.959 175.586 174.600 0.044 0.000 1.336 137 S CA -0.478 57.743 58.200 0.035 0.000 0.993 137 S CB 0.534 63.751 63.200 0.028 0.000 0.923 137 S HN 0.841 nan 8.310 nan 0.000 0.567 138 L N 1.106 122.351 121.223 0.037 0.000 2.083 138 L HA -0.093 4.246 4.340 -0.000 0.000 0.209 138 L C 2.822 179.721 176.870 0.047 0.000 1.083 138 L CA 1.941 56.804 54.840 0.039 0.000 0.752 138 L CB -0.703 41.371 42.059 0.024 0.000 0.899 138 L HN 0.944 nan 8.230 nan 0.000 0.433 139 E N -0.920 119.304 120.200 0.040 0.000 2.285 139 E HA -0.229 4.121 4.350 -0.000 0.000 0.194 139 E C 1.676 178.307 176.600 0.051 0.000 0.997 139 E CA 1.082 57.507 56.400 0.041 0.000 0.845 139 E CB -0.292 29.426 29.700 0.030 0.000 0.782 139 E HN 0.628 nan 8.360 nan 0.000 0.491 140 E N 0.964 121.195 120.200 0.052 0.000 2.076 140 E HA -0.008 4.342 4.350 -0.000 0.000 0.190 140 E C 2.094 178.742 176.600 0.079 0.000 0.979 140 E CA 0.954 57.387 56.400 0.054 0.000 0.807 140 E CB -0.030 29.697 29.700 0.045 0.000 0.761 140 E HN 0.381 nan 8.360 nan 0.000 0.454 141 A N 0.736 123.620 122.820 0.107 0.000 1.969 141 A HA -0.219 4.101 4.320 -0.000 0.000 0.218 141 A C 2.025 179.762 177.584 0.256 0.000 1.169 141 A CA 1.293 53.441 52.037 0.185 0.000 0.635 141 A CB -0.287 18.827 19.000 0.190 0.000 0.810 141 A HN 0.112 nan 8.150 nan 0.000 0.445 142 Q N -0.730 119.170 119.800 0.167 0.000 2.123 142 Q HA -0.022 4.318 4.340 -0.000 0.000 0.199 142 Q C 2.255 178.343 176.000 0.147 0.000 0.966 142 Q CA 1.292 57.191 55.803 0.159 0.000 0.845 142 Q CB -0.101 28.689 28.738 0.087 0.000 0.907 142 Q HN 0.633 nan 8.270 nan 0.000 0.439 143 R N -0.460 120.101 120.500 0.101 0.000 2.092 143 R HA -0.068 4.272 4.340 -0.000 0.000 0.231 143 R C 1.925 178.258 176.300 0.056 0.000 1.119 143 R CA 1.275 57.415 56.100 0.067 0.000 0.970 143 R CB -0.096 30.231 30.300 0.045 0.000 0.864 143 R HN 0.304 nan 8.270 nan 0.000 0.440 144 I N -1.201 119.400 120.570 0.052 0.000 2.286 144 I HA -0.174 3.996 4.170 -0.000 0.000 0.245 144 I C 0.958 177.034 176.117 -0.068 0.000 1.104 144 I CA 0.726 62.006 61.300 -0.035 0.000 1.397 144 I CB -0.110 37.842 38.000 -0.079 0.000 1.072 144 I HN 0.122 nan 8.210 nan 0.000 0.417 150 A N 1.137 123.962 122.820 0.008 0.000 2.345 150 A HA 0.455 4.775 4.320 -0.000 0.000 0.225 150 A C 0.885 178.423 177.584 -0.077 0.000 1.243 150 A CA 0.055 52.098 52.037 0.009 0.000 0.875 150 A CB -0.240 18.776 19.000 0.027 0.000 0.929 150 A HN 0.530 nan 8.150 nan 0.000 0.502 151 E N -0.101 120.015 120.200 -0.141 0.000 2.585 151 E HA 0.304 4.654 4.350 -0.000 0.000 0.206 151 E C -0.971 175.464 176.600 -0.274 0.000 1.007 151 E CA 0.100 56.389 56.400 -0.186 0.000 1.028 151 E CB 0.279 29.894 29.700 -0.142 0.000 1.087 151 E HN 0.569 nan 8.360 nan 0.000 0.455 152 I N 0.486 120.861 120.570 -0.325 0.000 2.608 152 I HA 0.214 4.384 4.170 -0.000 0.000 0.295 152 I C -0.555 175.414 176.117 -0.247 0.000 1.049 152 I CA -1.117 59.960 61.300 -0.372 0.000 1.063 152 I CB 1.406 39.019 38.000 -0.645 0.000 1.248 152 I HN -0.081 nan 8.210 nan 0.000 0.424 153 Y N 6.205 126.463 120.300 -0.071 0.000 2.544 153 Y HA 0.134 4.684 4.550 -0.000 0.000 0.330 153 Y C -1.727 174.224 175.900 0.085 0.000 1.136 153 Y CA -1.596 56.511 58.100 0.013 0.000 1.417 153 Y CB -0.172 38.298 38.460 0.018 0.000 1.229 153 Y HN 0.277 nan 8.280 nan 0.000 0.532 154 P HA 0.081 nan 4.420 nan 0.000 0.271 154 P C -0.603 176.851 177.300 0.257 0.000 1.216 154 P CA 0.071 63.367 63.100 0.327 0.000 0.771 154 P CB 0.937 32.785 31.700 0.245 0.000 0.864 155 I N 3.744 124.474 120.570 0.266 0.000 2.359 155 I HA 0.315 4.485 4.170 -0.000 0.000 0.294 155 I C 1.071 177.252 176.117 0.107 0.000 0.987 155 I CA -0.999 60.406 61.300 0.175 0.000 1.225 155 I CB 0.872 38.988 38.000 0.195 0.000 1.366 155 I HN 0.347 nan 8.210 nan 0.000 0.466 156 M N 3.327 122.966 119.600 0.065 0.000 2.241 156 M HA 0.070 4.549 4.480 -0.000 0.000 0.335 156 M C 0.115 176.423 176.300 0.014 0.000 1.122 156 M CA -0.310 55.010 55.300 0.032 0.000 1.164 156 M CB 0.355 32.966 32.600 0.019 0.000 1.459 156 M HN 0.427 nan 8.290 nan 0.000 0.461 157 D N 1.860 122.260 120.400 0.001 0.000 2.531 157 D HA -0.057 4.583 4.640 -0.000 0.000 0.239 157 D C 0.917 177.208 176.300 -0.014 0.000 1.144 157 D CA 0.722 54.717 54.000 -0.010 0.000 0.869 157 D CB 0.742 41.533 40.800 -0.015 0.000 1.160 157 D HN 0.476 nan 8.370 nan 0.000 0.484 158 K N 1.843 122.234 120.400 -0.016 0.000 2.074 158 K HA -0.212 4.108 4.320 -0.000 0.000 0.209 158 K C 1.789 178.374 176.600 -0.026 0.000 1.048 158 K CA 1.617 57.890 56.287 -0.023 0.000 0.926 158 K CB -0.066 32.423 32.500 -0.018 0.000 0.713 158 K HN 0.573 nan 8.250 nan 0.000 0.444 159 S N -0.448 115.240 115.700 -0.021 0.000 2.428 159 S HA -0.083 4.386 4.470 -0.000 0.000 0.230 159 S C 1.850 176.438 174.600 -0.020 0.000 1.014 159 S CA 1.302 59.491 58.200 -0.020 0.000 0.957 159 S CB 0.003 63.193 63.200 -0.017 0.000 0.784 159 S HN 0.377 nan 8.310 nan 0.000 0.499 160 S N 1.348 117.036 115.700 -0.020 0.000 2.505 160 S HA 0.212 4.682 4.470 -0.000 0.000 0.216 160 S C 0.763 175.349 174.600 -0.022 0.000 1.018 160 S CA -0.806 57.382 58.200 -0.019 0.000 0.911 160 S CB -0.442 62.748 63.200 -0.015 0.000 0.818 160 S HN 0.752 nan 8.310 nan 0.000 0.497 161 R N 1.867 122.351 120.500 -0.026 0.000 2.539 161 R HA 0.434 4.774 4.340 -0.000 0.000 0.275 161 R C -0.766 175.509 176.300 -0.041 0.000 1.077 161 R CA 0.206 56.288 56.100 -0.031 0.000 1.097 161 R CB -0.022 30.256 30.300 -0.036 0.000 1.018 161 R HN 0.149 nan 8.270 nan 0.000 0.483 162 T N 0.460 114.990 114.554 -0.039 0.000 3.401 162 T HA 0.304 4.654 4.350 -0.000 0.000 0.341 162 T C -0.069 174.611 174.700 -0.033 0.000 1.674 162 T CA -0.925 61.150 62.100 -0.043 0.000 1.600 162 T CB 0.206 69.045 68.868 -0.048 0.000 0.974 162 T HN 0.541 nan 8.240 nan 0.000 0.672 163 R N 1.376 121.843 120.500 -0.055 0.000 2.442 163 R HA 0.464 4.803 4.340 -0.000 0.000 0.291 163 R C -0.766 175.621 176.300 0.144 0.000 1.069 163 R CA -0.541 55.545 56.100 -0.024 0.000 1.022 163 R CB 0.461 30.520 30.300 -0.402 0.000 0.976 163 R HN 0.337 nan 8.270 nan 0.000 0.443 164 L N 1.883 123.303 121.223 0.327 0.000 2.354 164 L HA 0.666 5.006 4.340 -0.000 0.000 0.269 164 L C -0.646 176.598 176.870 0.622 0.000 1.005 164 L CA -0.283 54.788 54.840 0.384 0.000 0.819 164 L CB 2.014 44.160 42.059 0.145 0.000 1.311 164 L HN 0.798 nan 8.230 nan 0.000 0.423 165 A N 2.887 125.990 122.820 0.473 0.000 2.539 165 A HA 0.848 5.168 4.320 -0.000 0.000 0.296 165 A C -2.041 175.536 177.584 -0.012 0.000 1.073 165 A CA -0.468 51.717 52.037 0.247 0.000 0.700 165 A CB 1.740 20.759 19.000 0.031 0.000 1.296 165 A HN 0.566 nan 8.150 nan 0.000 0.405 166 L N 1.678 122.676 121.223 -0.375 0.000 2.385 166 L HA 0.761 5.101 4.340 -0.000 0.000 0.273 166 L C -1.441 175.160 176.870 -0.449 0.000 0.990 166 L CA -0.251 54.265 54.840 -0.541 0.000 0.821 166 L CB 1.390 42.778 42.059 -1.118 0.000 1.279 166 L HN 0.593 nan 8.230 nan 0.000 0.412 167 I N 6.245 126.622 120.570 -0.321 0.000 2.362 167 I HA 0.416 4.586 4.170 -0.000 0.000 0.289 167 I C -0.681 175.278 176.117 -0.263 0.000 0.994 167 I CA -0.335 60.791 61.300 -0.289 0.000 1.158 167 I CB 1.530 39.422 38.000 -0.180 0.000 1.315 167 I HN 0.494 nan 8.210 nan 0.000 0.451 168 I N 6.322 126.706 120.570 -0.310 0.000 2.362 168 I HA 0.325 4.495 4.170 -0.000 0.000 0.289 168 I C -0.575 175.498 176.117 -0.074 0.000 0.994 168 I CA -0.370 60.830 61.300 -0.166 0.000 1.158 168 I CB 1.615 39.545 38.000 -0.117 0.000 1.315 168 I HN 0.547 nan 8.210 nan 0.000 0.451 169 C N 6.502 125.772 119.300 -0.050 0.000 2.397 169 C HA 0.463 4.923 4.460 -0.000 0.000 0.325 169 C C -0.531 174.438 174.990 -0.035 0.000 1.201 169 C CA -0.634 58.371 59.018 -0.022 0.000 1.377 169 C CB 0.256 27.974 27.740 -0.037 0.000 2.038 169 C HN 0.822 nan 8.230 nan 0.000 0.457 170 N N 3.761 122.454 118.700 -0.011 0.000 2.425 170 N HA 0.252 4.992 4.740 -0.000 0.000 0.268 170 N C 0.419 175.857 175.510 -0.120 0.000 0.991 170 N CA -0.183 52.775 53.050 -0.153 0.000 0.931 170 N CB 1.627 40.000 38.487 -0.190 0.000 1.130 170 N HN 0.853 nan 8.380 nan 0.000 0.493 171 E N 1.776 121.851 120.200 -0.208 0.000 2.332 171 E HA 0.060 4.410 4.350 -0.000 0.000 0.202 171 E C -0.435 176.137 176.600 -0.047 0.000 0.877 171 E CA 0.354 56.730 56.400 -0.040 0.000 0.979 171 E CB 0.591 30.275 29.700 -0.026 0.000 0.969 171 E HN 0.488 nan 8.360 nan 0.000 0.495 172 E N -0.159 119.886 120.200 -0.259 0.000 2.166 172 E HA 0.380 4.730 4.350 -0.000 0.000 0.275 172 E C -1.466 174.899 176.600 -0.390 0.000 0.941 172 E CA -0.389 55.919 56.400 -0.153 0.000 0.784 172 E CB 1.166 30.813 29.700 -0.087 0.000 1.115 172 E HN -0.036 nan 8.360 nan 0.000 0.399 173 F N 1.073 121.065 119.950 0.071 0.000 2.603 173 F HA 0.253 4.780 4.527 -0.000 0.000 0.317 173 F C 0.878 176.703 175.800 0.041 0.000 1.066 173 F CA -0.781 57.262 58.000 0.070 0.000 0.941 173 F CB 1.647 40.708 39.000 0.101 0.000 1.291 173 F HN 0.392 nan 8.300 nan 0.000 0.472 174 D N -0.104 120.432 120.400 0.226 0.000 2.123 174 D HA -0.057 4.583 4.640 -0.000 0.000 0.200 174 D C 1.133 177.489 176.300 0.094 0.000 0.976 174 D CA 1.472 55.544 54.000 0.120 0.000 0.831 174 D CB 0.078 40.930 40.800 0.086 0.000 0.974 174 D HN 0.334 nan 8.370 nan 0.000 0.469 175 S N -0.922 114.836 115.700 0.097 0.000 2.900 175 S HA 0.318 4.788 4.470 -0.000 0.000 0.253 175 S C 0.376 174.957 174.600 -0.030 0.000 1.029 175 S CA -0.382 57.828 58.200 0.016 0.000 1.096 175 S CB 1.159 64.340 63.200 -0.033 0.000 1.067 175 S HN 0.073 nan 8.310 nan 0.000 0.610 176 I N 1.721 122.286 120.570 -0.008 0.000 2.545 176 I HA 0.451 4.621 4.170 -0.000 0.000 0.292 176 I C -2.892 173.220 176.117 -0.007 0.000 1.040 176 I CA -2.774 58.419 61.300 -0.179 0.000 1.068 176 I CB 1.620 39.246 38.000 -0.624 0.000 1.251 176 I HN -0.207 nan 8.210 nan 0.000 0.424 177 P HA 0.016 nan 4.420 nan 0.000 0.266 177 P C -0.345 177.103 177.300 0.247 0.000 1.193 177 P CA -0.299 62.861 63.100 0.100 0.000 0.770 177 P CB 0.463 32.202 31.700 0.065 0.000 0.836 178 R N 3.053 123.682 120.500 0.216 0.000 2.583 178 R HA -0.042 4.298 4.340 -0.000 0.000 0.274 178 R C 0.183 176.615 176.300 0.219 0.000 0.998 178 R CA 0.428 56.669 56.100 0.234 0.000 1.081 178 R CB 0.156 30.536 30.300 0.133 0.000 0.940 178 R HN 0.427 nan 8.270 nan 0.000 0.413 179 R N 2.959 123.600 120.500 0.234 0.000 3.710 179 R HA 0.065 4.405 4.340 -0.000 0.000 0.201 179 R C -0.266 176.073 176.300 0.065 0.000 1.641 179 R CA -0.010 56.159 56.100 0.115 0.000 1.390 179 R CB 0.180 30.531 30.300 0.086 0.000 1.341 179 R HN 0.527 nan 8.270 nan 0.000 0.728 180 T N 0.242 114.833 114.554 0.061 0.000 2.902 180 T HA 0.157 4.507 4.350 -0.000 0.000 0.301 180 T C 1.415 176.129 174.700 0.022 0.000 1.012 180 T CA 0.969 63.093 62.100 0.039 0.000 1.151 180 T CB 1.161 70.052 68.868 0.039 0.000 0.946 180 T HN 0.803 nan 8.240 nan 0.000 0.542 181 G N 1.613 110.421 108.800 0.014 0.000 2.176 181 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.232 181 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.232 181 G C 1.108 176.008 174.900 0.000 0.000 0.986 181 G CA 0.179 45.282 45.100 0.006 0.000 0.643 181 G HN 1.024 nan 8.290 nan 0.000 0.522 182 A N 0.183 123.004 122.820 0.002 0.000 1.972 182 A HA 0.190 4.509 4.320 -0.000 0.000 0.219 182 A C 1.896 179.474 177.584 -0.011 0.000 1.169 182 A CA 2.348 54.383 52.037 -0.004 0.000 0.635 182 A CB -0.295 18.707 19.000 0.003 0.000 0.810 182 A HN 0.615 nan 8.150 nan 0.000 0.446 183 E N -0.233 119.962 120.200 -0.009 0.000 2.153 183 E HA -0.109 4.241 4.350 -0.000 0.000 0.194 183 E C 1.839 178.430 176.600 -0.015 0.000 0.988 183 E CA 1.262 57.654 56.400 -0.013 0.000 0.811 183 E CB -0.265 29.429 29.700 -0.010 0.000 0.746 183 E HN 0.324 nan 8.360 nan 0.000 0.466 184 V N 1.366 121.273 119.914 -0.012 0.000 2.343 184 V HA -0.265 3.855 4.120 -0.000 0.000 0.247 184 V C 1.631 177.714 176.094 -0.018 0.000 1.051 184 V CA 2.086 64.378 62.300 -0.013 0.000 1.036 184 V CB -0.560 31.258 31.823 -0.009 0.000 0.654 184 V HN 0.283 nan 8.190 nan 0.000 0.451 185 D N 0.130 120.520 120.400 -0.018 0.000 2.097 185 D HA -0.120 4.520 4.640 -0.000 0.000 0.195 185 D C 2.108 178.388 176.300 -0.033 0.000 0.989 185 D CA 1.383 55.368 54.000 -0.023 0.000 0.827 185 D CB -0.214 40.574 40.800 -0.020 0.000 0.966 185 D HN 0.402 nan 8.370 nan 0.000 0.456 186 I N 0.999 121.549 120.570 -0.033 0.000 2.179 186 I HA -0.260 3.910 4.170 -0.000 0.000 0.242 186 I C 2.390 178.482 176.117 -0.041 0.000 1.088 186 I CA 1.146 62.421 61.300 -0.042 0.000 1.357 186 I CB -0.391 37.586 38.000 -0.038 0.000 1.051 186 I HN -0.017 nan 8.210 nan 0.000 0.409 187 T N 0.420 114.955 114.554 -0.032 0.000 2.652 187 T HA -0.164 4.185 4.350 -0.000 0.000 0.267 187 T C 1.911 176.590 174.700 -0.034 0.000 1.039 187 T CA 1.693 63.775 62.100 -0.029 0.000 1.153 187 T CB -0.901 67.954 68.868 -0.022 0.000 0.863 187 T HN 0.590 nan 8.240 nan 0.000 0.428 188 G N 1.605 110.385 108.800 -0.033 0.000 2.446 188 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.217 188 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.217 188 G C 1.546 176.415 174.900 -0.052 0.000 1.168 188 G CA 0.891 45.969 45.100 -0.037 0.000 0.771 188 G HN 0.275 nan 8.290 nan 0.000 0.551 189 M N 0.780 120.344 119.600 -0.061 0.000 2.132 189 M HA -0.017 4.463 4.480 -0.000 0.000 0.263 189 M C 2.707 178.948 176.300 -0.099 0.000 1.065 189 M CA 1.340 56.587 55.300 -0.087 0.000 1.122 189 M CB -1.620 30.928 32.600 -0.087 0.000 1.365 189 M HN 0.167 nan 8.290 nan 0.000 0.411 190 T N 0.859 115.368 114.554 -0.075 0.000 2.708 190 T HA -0.109 4.241 4.350 -0.000 0.000 0.266 190 T C 1.966 176.635 174.700 -0.052 0.000 1.037 190 T CA 1.197 63.259 62.100 -0.063 0.000 1.146 190 T CB -0.056 68.784 68.868 -0.048 0.000 0.865 190 T HN 0.216 nan 8.240 nan 0.000 0.435 191 M N 0.627 120.200 119.600 -0.045 0.000 2.117 191 M HA 0.017 4.497 4.480 -0.000 0.000 0.262 191 M C 2.411 178.686 176.300 -0.042 0.000 1.065 191 M CA 1.179 56.458 55.300 -0.034 0.000 1.114 191 M CB -1.400 31.183 32.600 -0.029 0.000 1.361 191 M HN 0.228 nan 8.290 nan 0.000 0.408 192 L N 0.772 121.957 121.223 -0.062 0.000 2.012 192 L HA -0.157 4.183 4.340 -0.000 0.000 0.210 192 L C 2.203 179.012 176.870 -0.102 0.000 1.073 192 L CA 1.784 56.576 54.840 -0.081 0.000 0.748 192 L CB -0.768 41.228 42.059 -0.105 0.000 0.891 192 L HN 0.213 nan 8.230 nan 0.000 0.431 193 L N -1.088 120.051 121.223 -0.141 0.000 2.093 193 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 193 L C 2.673 179.569 176.870 0.044 0.000 1.085 193 L CA 1.138 55.883 54.840 -0.159 0.000 0.755 193 L CB -0.565 41.334 42.059 -0.267 0.000 0.904 193 L HN 0.403 nan 8.230 nan 0.000 0.435 194 Q N -0.166 119.646 119.800 0.019 0.000 2.084 194 Q HA -0.185 4.155 4.340 -0.000 0.000 0.202 194 Q C 1.870 177.888 176.000 0.031 0.000 0.978 194 Q CA 1.319 57.146 55.803 0.039 0.000 0.844 194 Q CB -0.120 28.625 28.738 0.012 0.000 0.898 194 Q HN 0.485 nan 8.270 nan 0.000 0.426 195 N N 0.431 119.138 118.700 0.011 0.000 2.453 195 N HA -0.059 4.680 4.740 -0.000 0.000 0.183 195 N C 1.366 176.888 175.510 0.019 0.000 1.041 195 N CA 0.753 53.807 53.050 0.007 0.000 0.900 195 N CB 0.098 38.582 38.487 -0.005 0.000 0.961 195 N HN 0.240 nan 8.380 nan 0.000 0.443 196 L N -0.835 120.418 121.223 0.051 0.000 2.591 196 L HA 0.180 4.520 4.340 -0.000 0.000 0.228 196 L C 1.140 178.039 176.870 0.048 0.000 1.133 196 L CA 0.246 55.144 54.840 0.097 0.000 0.880 196 L CB 0.008 42.156 42.059 0.148 0.000 1.033 196 L HN 0.173 nan 8.230 nan 0.000 0.450 197 G N -1.485 107.315 108.800 0.000 0.000 2.148 197 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.203 197 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.203 197 G C -0.224 174.530 174.900 -0.243 0.000 0.993 197 G CA -0.675 44.338 45.100 -0.145 0.000 0.661 197 G HN 0.186 nan 8.290 nan 0.000 0.518 198 Y N 1.433 121.732 120.300 -0.001 0.000 2.323 198 Y HA 0.613 5.163 4.550 -0.000 0.000 0.331 198 Y C 0.938 176.848 175.900 0.016 0.000 1.092 198 Y CA -0.510 57.605 58.100 0.026 0.000 1.150 198 Y CB 1.802 40.281 38.460 0.032 0.000 1.200 198 Y HN 0.081 nan 8.280 nan 0.000 0.472 199 S N 2.713 118.510 115.700 0.162 0.000 2.448 199 S HA 0.339 4.809 4.470 -0.000 0.000 0.279 199 S C -0.400 174.281 174.600 0.135 0.000 1.195 199 S CA -0.676 57.589 58.200 0.108 0.000 1.051 199 S CB 0.035 63.276 63.200 0.068 0.000 0.948 199 S HN 0.366 nan 8.310 nan 0.000 0.493 200 V N 3.916 123.880 119.914 0.083 0.000 2.394 200 V HA 0.339 4.459 4.120 -0.000 0.000 0.282 200 V C -0.007 176.100 176.094 0.022 0.000 1.031 200 V CA -0.797 61.532 62.300 0.048 0.000 0.881 200 V CB 1.617 33.442 31.823 0.004 0.000 0.982 200 V HN 0.681 nan 8.190 nan 0.000 0.451 201 D N 3.346 123.752 120.400 0.010 0.000 2.193 201 D HA 0.546 5.186 4.640 -0.000 0.000 0.244 201 D C -0.887 175.372 176.300 -0.069 0.000 1.064 201 D CA -0.099 53.895 54.000 -0.011 0.000 0.845 201 D CB 2.133 42.949 40.800 0.026 0.000 1.148 201 D HN 0.278 nan 8.370 nan 0.000 0.464 202 V N 4.734 124.613 119.914 -0.057 0.000 2.448 202 V HA 0.421 4.541 4.120 -0.000 0.000 0.295 202 V C -0.015 176.040 176.094 -0.065 0.000 1.025 202 V CA -0.790 61.465 62.300 -0.075 0.000 0.859 202 V CB 1.740 33.527 31.823 -0.060 0.000 0.988 202 V HN 0.359 nan 8.190 nan 0.000 0.431 203 K N 4.119 124.470 120.400 -0.080 0.000 2.324 203 K HA 0.648 4.968 4.320 -0.000 0.000 0.253 203 K C -1.007 175.556 176.600 -0.061 0.000 0.932 203 K CA -0.753 55.497 56.287 -0.062 0.000 0.799 203 K CB 2.983 35.448 32.500 -0.059 0.000 1.154 203 K HN 0.529 nan 8.250 nan 0.000 0.425 204 K N 1.975 122.342 120.400 -0.054 0.000 2.371 204 K HA 0.296 4.616 4.320 -0.000 0.000 0.251 204 K C -0.760 175.794 176.600 -0.077 0.000 0.934 204 K CA -0.834 55.414 56.287 -0.065 0.000 0.798 204 K CB 1.400 33.864 32.500 -0.060 0.000 1.204 204 K HN 0.571 nan 8.250 nan 0.000 0.427 205 N N 1.954 120.585 118.700 -0.116 0.000 2.608 205 N HA -0.201 4.539 4.740 -0.000 0.000 0.273 205 N C -1.207 174.240 175.510 -0.104 0.000 1.133 205 N CA 0.858 53.809 53.050 -0.165 0.000 0.726 205 N CB -1.099 37.287 38.487 -0.168 0.000 0.890 205 N HN 0.485 nan 8.380 nan 0.000 0.548 206 L N -0.043 121.136 121.223 -0.073 0.000 2.354 206 L HA 0.542 4.882 4.340 -0.000 0.000 0.269 206 L C 1.260 178.135 176.870 0.007 0.000 1.005 206 L CA -0.977 53.849 54.840 -0.022 0.000 0.819 206 L CB 1.952 44.012 42.059 0.002 0.000 1.311 206 L HN 0.323 nan 8.230 nan 0.000 0.423 207 T N -1.547 113.021 114.554 0.023 0.000 2.788 207 T HA 0.306 4.656 4.350 -0.000 0.000 0.287 207 T C 1.232 175.965 174.700 0.054 0.000 1.007 207 T CA 0.013 62.143 62.100 0.050 0.000 1.005 207 T CB 1.377 70.272 68.868 0.045 0.000 1.012 207 T HN 0.672 nan 8.240 nan 0.000 0.530 208 A N 0.756 123.613 122.820 0.061 0.000 1.978 208 A HA -0.050 4.270 4.320 -0.000 0.000 0.220 208 A C 2.676 180.284 177.584 0.040 0.000 1.170 208 A CA 2.137 54.203 52.037 0.048 0.000 0.636 208 A CB -1.416 17.608 19.000 0.040 0.000 0.810 208 A HN 0.907 nan 8.150 nan 0.000 0.448 209 S N -0.363 115.359 115.700 0.037 0.000 2.355 209 S HA -0.164 4.305 4.470 -0.000 0.000 0.222 209 S C 1.681 176.299 174.600 0.030 0.000 1.031 209 S CA 1.526 59.744 58.200 0.030 0.000 0.993 209 S CB -0.471 62.745 63.200 0.027 0.000 0.859 209 S HN 0.609 nan 8.310 nan 0.000 0.453 210 D N 1.009 121.427 120.400 0.030 0.000 2.144 210 D HA -0.071 4.569 4.640 -0.000 0.000 0.200 210 D C 2.036 178.359 176.300 0.037 0.000 0.978 210 D CA 1.070 55.086 54.000 0.027 0.000 0.833 210 D CB -0.315 40.496 40.800 0.019 0.000 0.961 210 D HN 0.464 nan 8.370 nan 0.000 0.470 211 M N 0.576 120.207 119.600 0.052 0.000 2.108 211 M HA -0.149 4.331 4.480 -0.000 0.000 0.261 211 M C 2.311 178.662 176.300 0.085 0.000 1.066 211 M CA 1.305 56.655 55.300 0.083 0.000 1.107 211 M CB -0.490 32.175 32.600 0.110 0.000 1.356 211 M HN -0.037 nan 8.290 nan 0.000 0.406 212 T N 0.153 114.743 114.554 0.060 0.000 2.708 212 T HA -0.134 4.216 4.350 -0.000 0.000 0.266 212 T C 1.750 176.475 174.700 0.042 0.000 1.037 212 T CA 2.026 64.156 62.100 0.050 0.000 1.146 212 T CB -0.461 68.427 68.868 0.033 0.000 0.865 212 T HN 0.433 nan 8.240 nan 0.000 0.435 213 T N 1.587 116.159 114.554 0.030 0.000 2.684 213 T HA -0.122 4.228 4.350 -0.000 0.000 0.267 213 T C 1.977 176.695 174.700 0.029 0.000 1.036 213 T CA 1.383 63.493 62.100 0.017 0.000 1.148 213 T CB -0.322 68.555 68.868 0.014 0.000 0.863 213 T HN 0.264 nan 8.240 nan 0.000 0.436 214 E N 0.681 120.908 120.200 0.044 0.000 2.058 214 E HA -0.068 4.282 4.350 -0.000 0.000 0.194 214 E C 1.961 178.624 176.600 0.104 0.000 0.997 214 E CA 0.685 57.120 56.400 0.058 0.000 0.801 214 E CB -0.555 29.166 29.700 0.034 0.000 0.746 214 E HN 0.196 nan 8.360 nan 0.000 0.450 215 L N 0.914 122.202 121.223 0.109 0.000 2.083 215 L HA -0.121 4.219 4.340 -0.000 0.000 0.209 215 L C 2.038 179.006 176.870 0.164 0.000 1.083 215 L CA 1.721 56.659 54.840 0.164 0.000 0.752 215 L CB -0.577 41.578 42.059 0.160 0.000 0.899 215 L HN 0.192 nan 8.230 nan 0.000 0.433 216 E N -1.192 119.046 120.200 0.064 0.000 2.077 216 E HA -0.202 4.148 4.350 -0.000 0.000 0.193 216 E C 2.219 178.753 176.600 -0.109 0.000 0.989 216 E CA 1.095 57.462 56.400 -0.055 0.000 0.800 216 E CB -0.149 29.484 29.700 -0.112 0.000 0.746 216 E HN 0.531 nan 8.360 nan 0.000 0.452 217 A N 0.697 123.514 122.820 -0.006 0.000 1.902 217 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 217 A C 1.961 179.635 177.584 0.150 0.000 1.181 217 A CA 1.037 53.098 52.037 0.040 0.000 0.623 217 A CB -0.712 18.323 19.000 0.059 0.000 0.818 217 A HN 0.346 nan 8.150 nan 0.000 0.443 218 F N 1.066 121.056 119.950 0.066 0.000 2.134 218 F HA -0.092 4.435 4.527 -0.000 0.000 0.299 218 F C 2.486 178.445 175.800 0.265 0.000 1.097 218 F CA 1.205 59.287 58.000 0.137 0.000 1.264 218 F CB -0.402 38.664 39.000 0.110 0.000 1.001 218 F HN 0.235 nan 8.300 nan 0.000 0.479 219 A N -1.273 121.689 122.820 0.237 0.000 2.015 219 A HA -0.199 4.120 4.320 -0.000 0.000 0.219 219 A C 1.471 179.228 177.584 0.288 0.000 1.163 219 A CA 1.761 53.908 52.037 0.185 0.000 0.646 219 A CB -1.009 18.126 19.000 0.225 0.000 0.806 219 A HN 0.569 nan 8.150 nan 0.000 0.448 220 H N -0.745 118.352 119.070 0.045 0.000 2.539 220 H HA 0.206 4.762 4.556 -0.000 0.000 0.269 220 H C 0.379 175.702 175.328 -0.007 0.000 0.980 220 H CA -0.202 55.861 56.048 0.026 0.000 1.152 220 H CB 0.061 29.838 29.762 0.026 0.000 1.407 220 H HN 0.243 nan 8.280 nan 0.000 0.564 221 R N 2.262 122.789 120.500 0.046 0.000 2.458 221 R HA -0.010 4.329 4.340 -0.000 0.000 0.303 221 R C -1.619 174.585 176.300 -0.161 0.000 1.013 221 R CA -0.995 55.026 56.100 -0.132 0.000 1.026 221 R CB 0.425 30.505 30.300 -0.368 0.000 0.948 221 R HN 0.256 nan 8.270 nan 0.000 0.417 222 P HA -0.092 nan 4.420 nan 0.000 0.226 222 P C 0.208 177.444 177.300 -0.106 0.000 1.153 222 P CA 0.982 64.034 63.100 -0.079 0.000 0.777 222 P CB 0.358 32.026 31.700 -0.053 0.000 0.794 223 E N -0.970 119.116 120.200 -0.191 0.000 2.265 223 E HA -0.190 4.160 4.350 -0.000 0.000 0.196 223 E C 1.946 178.453 176.600 -0.154 0.000 0.996 223 E CA 0.836 57.126 56.400 -0.183 0.000 0.832 223 E CB -0.621 28.944 29.700 -0.224 0.000 0.756 223 E HN 0.425 nan 8.360 nan 0.000 0.491 224 H N 0.419 119.429 119.070 -0.100 0.000 2.456 224 H HA -0.018 4.538 4.556 -0.000 0.000 0.296 224 H C 1.712 177.003 175.328 -0.061 0.000 1.079 224 H CA 0.999 56.989 56.048 -0.097 0.000 1.322 224 H CB 0.104 29.778 29.762 -0.146 0.000 1.388 224 H HN 0.123 nan 8.280 nan 0.000 0.538 225 K N 0.254 120.685 120.400 0.052 0.000 2.148 225 K HA -0.061 4.259 4.320 -0.000 0.000 0.204 225 K C 1.175 177.783 176.600 0.013 0.000 1.050 225 K CA 1.580 57.880 56.287 0.021 0.000 0.942 225 K CB 0.185 32.684 32.500 -0.001 0.000 0.724 225 K HN 0.304 nan 8.250 nan 0.000 0.446 226 T N -1.754 112.801 114.554 0.002 0.000 3.264 226 T HA 0.187 4.537 4.350 -0.000 0.000 0.257 226 T C 0.087 174.789 174.700 0.004 0.000 0.976 226 T CA -0.575 61.523 62.100 -0.002 0.000 0.908 226 T CB 0.509 69.368 68.868 -0.015 0.000 1.082 226 T HN -0.126 nan 8.240 nan 0.000 0.567 227 S N 1.086 116.803 115.700 0.029 0.000 2.638 227 S HA 0.508 4.978 4.470 -0.000 0.000 0.302 227 S C -0.218 174.412 174.600 0.049 0.000 1.096 227 S CA -0.627 57.600 58.200 0.046 0.000 0.953 227 S CB 1.518 64.784 63.200 0.110 0.000 1.107 227 S HN 0.441 nan 8.310 nan 0.000 0.503 228 D N 0.199 120.629 120.400 0.049 0.000 2.441 228 D HA 0.252 4.892 4.640 -0.000 0.000 0.210 228 D C 0.218 176.538 176.300 0.034 0.000 1.102 228 D CA 0.087 54.115 54.000 0.047 0.000 0.840 228 D CB 0.138 40.973 40.800 0.059 0.000 0.990 228 D HN 0.461 nan 8.370 nan 0.000 0.505 229 S N -2.459 113.294 115.700 0.087 0.000 2.643 229 S HA 0.619 5.089 4.470 -0.000 0.000 0.266 229 S C -0.956 173.796 174.600 0.253 0.000 1.130 229 S CA -0.822 57.438 58.200 0.099 0.000 0.817 229 S CB 1.971 65.271 63.200 0.166 0.000 1.107 229 S HN 0.027 nan 8.310 nan 0.000 0.471 230 T N 0.086 114.723 114.554 0.138 0.000 2.853 230 T HA 0.707 5.057 4.350 -0.000 0.000 0.311 230 T C -2.219 172.429 174.700 -0.086 0.000 1.307 230 T CA -0.457 61.771 62.100 0.214 0.000 1.019 230 T CB 0.927 69.915 68.868 0.200 0.000 1.264 230 T HN 0.499 nan 8.240 nan 0.000 0.497 231 F N 2.757 122.619 119.950 -0.146 0.000 2.507 231 F HA 0.693 5.220 4.527 -0.000 0.000 0.325 231 F C -0.632 175.033 175.800 -0.224 0.000 1.116 231 F CA -0.977 56.877 58.000 -0.243 0.000 0.930 231 F CB 1.789 40.533 39.000 -0.426 0.000 1.146 231 F HN 0.191 nan 8.300 nan 0.000 0.447 232 L N 4.896 126.053 121.223 -0.110 0.000 2.343 232 L HA 0.571 4.911 4.340 -0.000 0.000 0.278 232 L C -0.812 175.867 176.870 -0.318 0.000 0.996 232 L CA -0.721 53.934 54.840 -0.309 0.000 0.831 232 L CB 1.484 43.406 42.059 -0.229 0.000 1.232 232 L HN 0.256 nan 8.230 nan 0.000 0.413 233 V N 4.306 123.933 119.914 -0.478 0.000 2.409 233 V HA 0.505 4.625 4.120 -0.000 0.000 0.291 233 V C -0.516 175.265 176.094 -0.522 0.000 1.020 233 V CA -0.540 61.569 62.300 -0.319 0.000 0.848 233 V CB 1.619 33.335 31.823 -0.180 0.000 0.990 233 V HN 0.393 nan 8.190 nan 0.000 0.430 234 F N 4.664 124.587 119.950 -0.045 0.000 2.467 234 F HA 0.737 5.264 4.527 -0.000 0.000 0.336 234 F C 0.132 175.921 175.800 -0.018 0.000 1.123 234 F CA -0.595 57.385 58.000 -0.034 0.000 0.964 234 F CB 1.883 40.868 39.000 -0.025 0.000 1.136 234 F HN 0.252 nan 8.300 nan 0.000 0.447 235 M N 3.622 123.304 119.600 0.137 0.000 2.151 235 M HA 0.526 5.006 4.480 -0.000 0.000 0.290 235 M C -0.591 175.770 176.300 0.102 0.000 0.965 235 M CA -0.236 55.114 55.300 0.083 0.000 0.930 235 M CB 2.172 34.788 32.600 0.026 0.000 1.560 235 M HN 0.636 nan 8.290 nan 0.000 0.438 236 S N 0.098 115.857 115.700 0.099 0.000 2.655 236 S HA 0.457 4.927 4.470 -0.000 0.000 0.266 236 S C -1.377 173.233 174.600 0.017 0.000 1.149 236 S CA -0.797 57.505 58.200 0.171 0.000 0.818 236 S CB 1.278 64.636 63.200 0.264 0.000 1.130 236 S HN 0.746 nan 8.310 nan 0.000 0.476 237 H N 0.234 119.323 119.070 0.031 0.000 2.771 237 H HA 0.471 5.027 4.556 -0.000 0.000 0.364 237 H C 0.584 175.850 175.328 -0.103 0.000 1.133 237 H CA 1.114 57.067 56.048 -0.158 0.000 1.423 237 H CB 0.706 30.187 29.762 -0.469 0.000 1.425 237 H HN 0.785 nan 8.280 nan 0.000 0.606 238 G N 0.890 109.710 108.800 0.033 0.000 2.690 238 G HA2 0.546 4.505 3.960 -0.000 0.000 0.293 238 G HA3 0.546 4.505 3.960 -0.000 0.000 0.293 238 G C -0.814 174.055 174.900 -0.051 0.000 1.399 238 G CA -0.681 44.400 45.100 -0.032 0.000 0.890 238 G HN 0.638 nan 8.290 nan 0.000 0.485 239 I N -2.095 118.424 120.570 -0.085 0.000 3.322 239 I HA 0.718 4.888 4.170 -0.000 0.000 0.313 239 I C 1.402 177.490 176.117 -0.048 0.000 1.129 239 I CA -1.376 59.888 61.300 -0.061 0.000 0.963 239 I CB 1.954 39.911 38.000 -0.071 0.000 1.273 239 I HN 0.471 nan 8.210 nan 0.000 0.473 240 R N 1.248 121.730 120.500 -0.031 0.000 2.103 240 R HA -0.153 4.187 4.340 -0.000 0.000 0.242 240 R C 1.644 177.923 176.300 -0.034 0.000 1.142 240 R CA 2.221 58.305 56.100 -0.027 0.000 0.960 240 R CB -0.635 29.655 30.300 -0.017 0.000 0.858 240 R HN 0.802 nan 8.270 nan 0.000 0.439 241 E N -1.229 118.949 120.200 -0.037 0.000 2.110 241 E HA 0.104 4.454 4.350 -0.000 0.000 0.193 241 E C 0.818 177.385 176.600 -0.054 0.000 0.988 241 E CA 1.252 57.628 56.400 -0.039 0.000 0.804 241 E CB 0.036 29.718 29.700 -0.030 0.000 0.745 241 E HN 0.546 nan 8.360 nan 0.000 0.458 242 G N -1.025 107.732 108.800 -0.072 0.000 2.404 242 G HA2 0.164 4.124 3.960 -0.000 0.000 0.253 242 G HA3 0.164 4.124 3.960 -0.000 0.000 0.253 242 G C -1.401 173.439 174.900 -0.099 0.000 1.253 242 G CA -0.960 44.090 45.100 -0.083 0.000 0.917 242 G HN 0.000 nan 8.290 nan 0.000 0.480 243 I N 0.742 121.250 120.570 -0.103 0.000 2.428 243 I HA 0.344 4.514 4.170 -0.000 0.000 0.289 243 I C 0.347 176.427 176.117 -0.061 0.000 1.019 243 I CA -0.440 60.817 61.300 -0.073 0.000 1.351 243 I CB 1.278 39.227 38.000 -0.085 0.000 1.412 243 I HN 0.448 nan 8.210 nan 0.000 0.513 244 C N 5.496 124.781 119.300 -0.025 0.000 2.499 244 C HA 0.482 4.942 4.460 -0.000 0.000 0.386 244 C C 1.114 176.234 174.990 0.217 0.000 1.293 244 C CA -0.667 58.349 59.018 -0.004 0.000 1.884 244 C CB -0.425 27.284 27.740 -0.053 0.000 2.509 244 C HN 0.926 nan 8.230 nan 0.000 0.566 245 G N 2.221 111.138 108.800 0.194 0.000 2.599 245 G HA2 0.323 4.283 3.960 -0.000 0.000 0.264 245 G HA3 0.323 4.283 3.960 -0.000 0.000 0.264 245 G C 0.824 175.923 174.900 0.332 0.000 1.200 245 G CA -0.489 44.739 45.100 0.213 0.000 0.896 245 G HN 0.936 nan 8.290 nan 0.000 0.536 246 K N -0.714 119.778 120.400 0.153 0.000 2.280 246 K HA -0.044 4.276 4.320 -0.000 0.000 0.202 246 K C 1.379 178.111 176.600 0.221 0.000 1.047 246 K CA 1.363 57.688 56.287 0.063 0.000 0.942 246 K CB 0.068 32.483 32.500 -0.142 0.000 0.739 246 K HN 0.366 nan 8.250 nan 0.000 0.457 247 K N 0.572 121.087 120.400 0.192 0.000 2.397 247 K HA 0.048 4.368 4.320 -0.000 0.000 0.202 247 K C -0.493 176.202 176.600 0.158 0.000 1.022 247 K CA -0.339 56.036 56.287 0.147 0.000 1.141 247 K CB 0.141 32.692 32.500 0.086 0.000 0.857 247 K HN 0.252 nan 8.250 nan 0.000 0.514 248 H N 0.624 119.777 119.070 0.138 0.000 2.848 248 H HA 0.115 4.671 4.556 -0.000 0.000 0.341 248 H C -0.634 174.712 175.328 0.029 0.000 1.060 248 H CA 0.535 56.627 56.048 0.074 0.000 1.444 248 H CB 0.594 30.396 29.762 0.067 0.000 1.446 248 H HN -0.111 nan 8.280 nan 0.000 0.583 249 S N 3.306 118.554 115.700 -0.753 0.000 2.607 249 S HA 0.113 4.583 4.470 -0.000 0.000 0.273 249 S C 0.653 174.866 174.600 -0.646 0.000 1.148 249 S CA -0.941 56.909 58.200 -0.584 0.000 0.833 249 S CB 1.805 64.863 63.200 -0.237 0.000 1.130 249 S HN 0.813 nan 8.310 nan 0.000 0.470 250 E N 1.043 121.038 120.200 -0.341 0.000 2.150 250 E HA -0.171 4.179 4.350 -0.000 0.000 0.193 250 E C 2.467 179.001 176.600 -0.111 0.000 0.985 250 E CA 1.490 57.789 56.400 -0.169 0.000 0.814 250 E CB -0.161 29.485 29.700 -0.090 0.000 0.752 250 E HN 0.715 nan 8.360 nan 0.000 0.466 251 Q N 0.327 120.059 119.800 -0.113 0.000 2.033 251 Q HA -0.005 4.335 4.340 -0.000 0.000 0.196 251 Q C 1.414 177.378 176.000 -0.060 0.000 0.970 251 Q CA 1.300 57.061 55.803 -0.068 0.000 0.828 251 Q CB -0.143 28.561 28.738 -0.057 0.000 0.895 251 Q HN 0.082 nan 8.270 nan 0.000 0.440 252 V N 2.507 122.372 119.914 -0.082 0.000 2.284 252 V HA 0.350 4.470 4.120 -0.000 0.000 0.274 252 V C -2.733 173.333 176.094 -0.046 0.000 1.023 252 V CA -2.025 60.248 62.300 -0.045 0.000 0.808 252 V CB 1.193 33.001 31.823 -0.024 0.000 1.035 252 V HN 0.281 nan 8.190 nan 0.000 0.445 253 P HA 0.246 nan 4.420 nan 0.000 0.271 253 P C -0.657 176.765 177.300 0.203 0.000 1.216 253 P CA 0.088 63.294 63.100 0.175 0.000 0.771 253 P CB 0.611 32.405 31.700 0.156 0.000 0.864 254 D N 3.493 124.107 120.400 0.355 0.000 2.363 254 D HA 0.296 4.936 4.640 -0.000 0.000 0.258 254 D C -1.271 175.104 176.300 0.125 0.000 1.259 254 D CA -0.142 53.976 54.000 0.196 0.000 0.921 254 D CB -0.097 40.818 40.800 0.192 0.000 1.201 254 D HN 0.003 nan 8.370 nan 0.000 0.524 255 I N 2.949 123.553 120.570 0.056 0.000 2.498 255 I HA 0.333 4.502 4.170 -0.000 0.000 0.290 255 I C -0.602 175.505 176.117 -0.017 0.000 1.032 255 I CA -1.027 60.261 61.300 -0.021 0.000 1.073 255 I CB 1.617 39.586 38.000 -0.053 0.000 1.251 255 I HN 0.301 nan 8.210 nan 0.000 0.426 256 L N 6.649 127.848 121.223 -0.039 0.000 2.260 256 L HA 0.368 4.708 4.340 -0.000 0.000 0.289 256 L C 0.207 177.021 176.870 -0.093 0.000 1.057 256 L CA 0.159 54.963 54.840 -0.061 0.000 0.811 256 L CB 0.757 42.767 42.059 -0.082 0.000 1.184 256 L HN 0.572 nan 8.230 nan 0.000 0.429 257 Q N 2.352 122.112 119.800 -0.066 0.000 2.340 257 Q HA 0.067 4.407 4.340 -0.000 0.000 0.249 257 Q C 0.801 176.758 176.000 -0.072 0.000 0.957 257 Q CA -0.409 55.357 55.803 -0.062 0.000 0.882 257 Q CB 1.513 30.230 28.738 -0.034 0.000 1.235 257 Q HN 0.750 nan 8.270 nan 0.000 0.439 258 L N 3.680 124.869 121.223 -0.058 0.000 2.083 258 L HA -0.207 4.133 4.340 -0.000 0.000 0.209 258 L C 1.560 178.494 176.870 0.107 0.000 1.083 258 L CA 1.940 56.781 54.840 0.003 0.000 0.752 258 L CB -0.797 41.271 42.059 0.015 0.000 0.899 258 L HN 0.712 nan 8.230 nan 0.000 0.433 259 N N -0.488 118.223 118.700 0.017 0.000 2.061 259 N HA -0.194 4.546 4.740 -0.000 0.000 0.193 259 N C 1.818 177.378 175.510 0.084 0.000 1.030 259 N CA 1.723 54.782 53.050 0.015 0.000 0.856 259 N CB -0.221 38.249 38.487 -0.029 0.000 1.023 259 N HN 0.481 nan 8.380 nan 0.000 0.424 260 A N 0.098 122.946 122.820 0.046 0.000 1.972 260 A HA -0.062 4.258 4.320 -0.000 0.000 0.219 260 A C 2.197 179.819 177.584 0.063 0.000 1.169 260 A CA 0.985 53.048 52.037 0.044 0.000 0.635 260 A CB -0.657 18.349 19.000 0.011 0.000 0.810 260 A HN 0.371 nan 8.150 nan 0.000 0.446 261 I N -1.902 118.698 120.570 0.050 0.000 2.179 261 I HA -0.242 3.928 4.170 -0.000 0.000 0.242 261 I C 2.245 178.393 176.117 0.052 0.000 1.088 261 I CA 1.366 62.678 61.300 0.019 0.000 1.357 261 I CB -0.429 37.496 38.000 -0.125 0.000 1.051 261 I HN 0.286 nan 8.210 nan 0.000 0.409 262 F N 1.230 121.173 119.950 -0.011 0.000 2.102 262 F HA -0.212 4.315 4.527 -0.000 0.000 0.298 262 F C 2.349 178.156 175.800 0.011 0.000 1.105 262 F CA 1.779 59.780 58.000 0.002 0.000 1.239 262 F CB -0.905 38.088 39.000 -0.011 0.000 0.991 262 F HN 0.101 nan 8.300 nan 0.000 0.474 263 N N -0.236 118.584 118.700 0.200 0.000 2.104 263 N HA -0.213 4.527 4.740 -0.000 0.000 0.190 263 N C 1.811 177.375 175.510 0.090 0.000 1.024 263 N CA 1.328 54.449 53.050 0.118 0.000 0.853 263 N CB -0.251 38.288 38.487 0.085 0.000 1.008 263 N HN 0.275 nan 8.380 nan 0.000 0.424 264 M N 0.107 119.758 119.600 0.084 0.000 2.476 264 M HA -0.018 4.462 4.480 -0.000 0.000 0.262 264 M C 0.842 177.193 176.300 0.084 0.000 1.079 264 M CA 0.688 56.037 55.300 0.083 0.000 1.104 264 M CB 0.389 33.039 32.600 0.083 0.000 1.409 264 M HN 0.139 nan 8.290 nan 0.000 0.467 265 L N 0.092 121.347 121.223 0.055 0.000 2.808 265 L HA 0.174 4.514 4.340 -0.000 0.000 0.246 265 L C 0.718 177.588 176.870 -0.001 0.000 1.153 265 L CA 0.193 55.043 54.840 0.016 0.000 0.956 265 L CB -1.060 40.980 42.059 -0.032 0.000 1.270 265 L HN 0.415 nan 8.230 nan 0.000 0.528 266 N N -1.634 117.088 118.700 0.037 0.000 2.322 266 N HA -0.017 4.723 4.740 -0.000 0.000 0.270 266 N C 0.658 176.182 175.510 0.023 0.000 1.286 266 N CA -0.023 53.052 53.050 0.041 0.000 0.948 266 N CB 0.643 39.173 38.487 0.073 0.000 1.164 266 N HN -0.205 nan 8.380 nan 0.000 0.551 267 T N -0.554 114.014 114.554 0.023 0.000 2.833 267 T HA -0.143 4.207 4.350 -0.000 0.000 0.269 267 T C 1.752 176.458 174.700 0.011 0.000 1.054 267 T CA 1.189 63.296 62.100 0.011 0.000 1.135 267 T CB -0.210 68.667 68.868 0.016 0.000 0.869 267 T HN 0.549 nan 8.240 nan 0.000 0.466 268 K N 1.219 121.633 120.400 0.023 0.000 2.001 268 K HA -0.030 4.290 4.320 -0.000 0.000 0.208 268 K C 1.914 178.533 176.600 0.031 0.000 1.048 268 K CA 1.587 57.889 56.287 0.024 0.000 0.932 268 K CB -0.083 32.436 32.500 0.032 0.000 0.715 268 K HN 0.295 nan 8.250 nan 0.000 0.437 269 N N -1.264 117.469 118.700 0.055 0.000 2.416 269 N HA -0.019 4.721 4.740 -0.000 0.000 0.177 269 N C -0.184 175.390 175.510 0.107 0.000 1.036 269 N CA 0.378 53.491 53.050 0.105 0.000 0.901 269 N CB 0.517 39.075 38.487 0.117 0.000 0.976 269 N HN 0.090 nan 8.380 nan 0.000 0.444 270 C N 1.795 121.119 119.300 0.040 0.000 3.414 270 C HA 0.390 4.850 4.460 -0.000 0.000 0.208 270 C C -1.637 173.329 174.990 -0.041 0.000 1.422 270 C CA -1.807 57.209 59.018 -0.003 0.000 1.437 270 C CB -0.066 27.660 27.740 -0.022 0.000 1.850 270 C HN 0.247 nan 8.230 nan 0.000 0.481 271 P HA -0.069 nan 4.420 nan 0.000 0.222 271 P C 1.401 178.677 177.300 -0.040 0.000 1.147 271 P CA 1.277 64.353 63.100 -0.040 0.000 0.790 271 P CB 0.177 31.850 31.700 -0.046 0.000 0.780 272 S N -0.409 115.263 115.700 -0.048 0.000 2.481 272 S HA 0.047 4.517 4.470 -0.000 0.000 0.231 272 S C 1.564 176.141 174.600 -0.039 0.000 0.996 272 S CA 0.655 58.840 58.200 -0.025 0.000 0.942 272 S CB -0.536 62.671 63.200 0.012 0.000 0.768 272 S HN 0.194 nan 8.310 nan 0.000 0.520 273 L N 0.923 122.094 121.223 -0.088 0.000 2.769 273 L HA 0.252 4.592 4.340 -0.000 0.000 0.240 273 L C 0.632 177.459 176.870 -0.071 0.000 1.163 273 L CA -0.171 54.602 54.840 -0.112 0.000 0.962 273 L CB 0.081 42.008 42.059 -0.219 0.000 1.258 273 L HN 0.082 nan 8.230 nan 0.000 0.513 274 K N 1.427 121.804 120.400 -0.039 0.000 2.472 274 K HA -0.096 4.224 4.320 -0.000 0.000 0.280 274 K C -0.106 176.497 176.600 0.005 0.000 1.028 274 K CA 0.553 56.833 56.287 -0.012 0.000 1.045 274 K CB 0.349 32.848 32.500 -0.002 0.000 0.902 274 K HN 0.134 nan 8.250 nan 0.000 0.478 275 D N 1.543 121.959 120.400 0.027 0.000 3.028 275 D HA -0.148 4.491 4.640 -0.000 0.000 0.207 275 D C -0.996 175.339 176.300 0.059 0.000 1.100 275 D CA 1.261 55.309 54.000 0.078 0.000 0.995 275 D CB -0.691 40.160 40.800 0.085 0.000 1.108 275 D HN 0.614 nan 8.370 nan 0.000 0.421 276 K N 0.812 121.176 120.400 -0.060 0.000 2.270 276 K HA 0.434 4.754 4.320 -0.000 0.000 0.255 276 K C -2.532 173.862 176.600 -0.344 0.000 0.936 276 K CA -1.671 54.504 56.287 -0.187 0.000 0.809 276 K CB 2.269 34.708 32.500 -0.102 0.000 1.131 276 K HN -0.167 nan 8.250 nan 0.000 0.427 277 P HA 0.005 nan 4.420 nan 0.000 0.267 277 P C -1.260 175.830 177.300 -0.350 0.000 1.209 277 P CA -0.031 62.718 63.100 -0.584 0.000 0.763 277 P CB 0.457 31.719 31.700 -0.730 0.000 0.816 278 K N 2.343 122.564 120.400 -0.299 0.000 2.425 278 K HA 0.414 4.734 4.320 -0.000 0.000 0.259 278 K C -0.757 175.636 176.600 -0.345 0.000 0.978 278 K CA -0.840 55.273 56.287 -0.290 0.000 0.883 278 K CB 1.611 33.974 32.500 -0.227 0.000 1.110 278 K HN 0.166 nan 8.250 nan 0.000 0.436 279 V N 5.179 124.787 119.914 -0.510 0.000 2.370 279 V HA 0.372 4.492 4.120 -0.000 0.000 0.279 279 V C -0.024 175.866 176.094 -0.340 0.000 1.029 279 V CA -0.693 61.289 62.300 -0.531 0.000 0.870 279 V CB 0.787 32.005 31.823 -1.009 0.000 0.984 279 V HN 0.649 nan 8.190 nan 0.000 0.451 280 I N 6.027 126.488 120.570 -0.181 0.000 2.339 280 I HA 0.435 4.605 4.170 -0.000 0.000 0.290 280 I C -0.643 175.499 176.117 0.041 0.000 0.994 280 I CA -0.363 60.910 61.300 -0.044 0.000 1.191 280 I CB 1.498 39.459 38.000 -0.067 0.000 1.343 280 I HN 0.349 nan 8.210 nan 0.000 0.458 281 I N 7.740 128.365 120.570 0.092 0.000 2.378 281 I HA 0.453 4.623 4.170 -0.000 0.000 0.291 281 I C -0.177 176.032 176.117 0.153 0.000 0.992 281 I CA -0.497 60.864 61.300 0.102 0.000 1.154 281 I CB 1.493 39.545 38.000 0.086 0.000 1.315 281 I HN 0.424 nan 8.210 nan 0.000 0.448 282 I N 5.454 126.100 120.570 0.128 0.000 2.418 282 I HA 0.232 4.402 4.170 -0.000 0.000 0.287 282 I C -0.269 175.895 176.117 0.078 0.000 1.008 282 I CA -0.730 60.650 61.300 0.133 0.000 1.104 282 I CB 1.970 40.032 38.000 0.102 0.000 1.264 282 I HN 0.461 nan 8.210 nan 0.000 0.438 283 Q N 6.459 126.302 119.800 0.072 0.000 2.400 283 Q HA 0.836 5.176 4.340 -0.000 0.000 0.255 283 Q C -1.330 174.688 176.000 0.030 0.000 1.008 283 Q CA -0.357 55.468 55.803 0.037 0.000 0.841 283 Q CB 1.525 30.276 28.738 0.022 0.000 1.220 283 Q HN 0.772 nan 8.270 nan 0.000 0.474 284 A N 2.294 125.124 122.820 0.016 0.000 2.583 284 A HA 0.519 4.839 4.320 -0.000 0.000 0.292 284 A C -0.968 176.618 177.584 0.003 0.000 1.045 284 A CA -0.767 51.273 52.037 0.005 0.000 0.672 284 A CB 0.463 19.472 19.000 0.015 0.000 1.283 284 A HN 0.707 nan 8.150 nan 0.000 0.419 285 C N 0.638 119.942 119.300 0.006 0.000 2.657 285 C HA 0.536 4.996 4.460 -0.000 0.000 0.404 285 C C 1.654 176.642 174.990 -0.003 0.000 1.291 285 C CA 0.818 59.841 59.018 0.007 0.000 2.218 285 C CB 0.707 28.459 27.740 0.020 0.000 2.687 285 C HN 1.342 nan 8.230 nan 0.000 0.634 286 A N 1.727 124.544 122.820 -0.006 0.000 2.630 286 A HA 0.643 4.962 4.320 -0.000 0.000 0.290 286 A C 0.596 178.172 177.584 -0.013 0.000 1.267 286 A CA 0.545 52.575 52.037 -0.013 0.000 0.950 286 A CB -0.597 18.397 19.000 -0.011 0.000 1.144 286 A HN 1.742 nan 8.150 nan 0.000 0.527 287 G N -0.941 107.853 108.800 -0.009 0.000 2.361 287 G HA2 0.175 4.135 3.960 -0.000 0.000 0.331 287 G HA3 0.175 4.135 3.960 -0.000 0.000 0.331 287 G C -0.910 173.991 174.900 0.001 0.000 1.324 287 G CA -0.188 44.909 45.100 -0.005 0.000 0.984 287 G HN -0.067 nan 8.290 nan 0.000 0.586 288 D N -0.182 120.221 120.400 0.004 0.000 2.395 288 D HA 0.209 4.849 4.640 -0.000 0.000 0.213 288 D C 1.160 177.468 176.300 0.013 0.000 1.110 288 D CA 0.601 54.606 54.000 0.008 0.000 0.835 288 D CB 0.974 41.778 40.800 0.007 0.000 0.965 288 D HN 0.407 nan 8.370 nan 0.000 0.505 289 S N 1.928 117.634 115.700 0.010 0.000 2.548 289 S HA 0.158 4.628 4.470 -0.000 0.000 0.277 289 S C -0.939 173.666 174.600 0.009 0.000 1.315 289 S CA -1.081 57.127 58.200 0.014 0.000 1.050 289 S CB 1.289 64.495 63.200 0.009 0.000 0.918 289 S HN -0.053 nan 8.310 nan 0.000 0.497 290 P HA 0.104 nan 4.420 nan 0.000 0.225 290 P C 0.833 178.116 177.300 -0.028 0.000 1.148 290 P CA 1.093 64.194 63.100 0.001 0.000 0.779 290 P CB -0.583 31.128 31.700 0.019 0.000 0.780 291 G N -0.020 108.762 108.800 -0.029 0.000 2.225 291 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.264 291 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.264 291 G C 0.006 174.858 174.900 -0.081 0.000 1.060 291 G CA 0.054 45.129 45.100 -0.043 0.000 0.833 291 G HN 0.669 nan 8.290 nan 0.000 0.498 292 V N -3.743 116.098 119.914 -0.121 0.000 3.102 292 V HA 0.940 5.060 4.120 -0.000 0.000 0.312 292 V C -0.097 175.854 176.094 -0.238 0.000 1.135 292 V CA -0.838 61.324 62.300 -0.230 0.000 1.022 292 V CB 2.277 33.848 31.823 -0.420 0.000 1.056 292 V HN 1.282 nan 8.190 nan 0.000 0.436 293 V N 2.140 121.897 119.914 -0.263 0.000 2.789 293 V HA 0.712 4.832 4.120 -0.000 0.000 0.311 293 V C -1.510 174.468 176.094 -0.193 0.000 1.073 293 V CA -0.580 61.632 62.300 -0.147 0.000 0.921 293 V CB 2.088 33.917 31.823 0.010 0.000 1.009 293 V HN 1.001 nan 8.190 nan 0.000 0.426 294 W N 6.131 127.480 121.300 0.082 0.000 2.449 294 W HA 0.717 5.377 4.660 -0.000 0.000 0.331 294 W C -0.418 176.178 176.519 0.128 0.000 1.119 294 W CA -0.481 56.876 57.345 0.020 0.000 1.240 294 W CB 1.329 30.767 29.460 -0.037 0.000 1.251 294 W HN 0.607 nan 8.180 nan 0.000 0.576 295 F N -0.085 120.010 119.950 0.242 0.000 2.601 295 F HA 0.572 5.098 4.527 -0.000 0.000 0.309 295 F C 0.463 176.339 175.800 0.126 0.000 1.089 295 F CA -1.758 56.326 58.000 0.139 0.000 0.940 295 F CB 1.495 40.539 39.000 0.074 0.000 1.273 295 F HN 0.364 nan 8.300 nan 0.000 0.450 296 K N 0.332 120.879 120.400 0.245 0.000 2.020 296 K HA -0.013 4.307 4.320 -0.000 0.000 0.206 296 K C 0.340 177.077 176.600 0.228 0.000 1.038 296 K CA 0.900 57.272 56.287 0.142 0.000 0.947 296 K CB -0.150 32.413 32.500 0.104 0.000 0.744 296 K HN 0.849 nan 8.250 nan 0.000 0.442 297 D N 0.000 120.566 120.400 0.276 0.000 6.856 297 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 297 D CA 0.000 54.141 54.000 0.235 0.000 0.868 297 D CB 0.000 40.873 40.800 0.122 0.000 0.688 297 D HN 0.000 nan 8.370 nan 0.000 0.683