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 2gez_1_E DATA FIRST_RESID 2 DATA SEQUENCE GGWSIALHGG AGDIPFSLPP ERRKPREEGL RHCLQIGVEA LKAQKPPLDV DATA SEQUENCE VELVVRELEN IEHFNAGIGS VLTNSGTVEM EASIMDGNTM KCGAVSGLST DATA SEQUENCE VLNPISLARL VMDKTPHIYL AFQGAQDFAK QQGVETVDSS HLITAENVER DATA SEQUENCE LKLAIEANRV QVDYS 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 2 G C 0.000 174.857 174.900 -0.071 0.000 0.946 2 G CA 0.000 45.081 45.100 -0.032 0.000 0.502 3 G N 0.218 108.963 108.800 -0.092 0.000 2.677 3 G HA2 0.389 4.349 3.960 0.001 0.000 0.321 3 G HA3 0.389 4.349 3.960 0.001 0.000 0.321 3 G C -0.208 174.628 174.900 -0.108 0.000 1.449 3 G CA -0.139 44.832 45.100 -0.215 0.000 1.064 3 G HN 1.048 nan 8.290 nan 0.000 0.627 4 W N 1.649 122.948 121.300 -0.002 0.000 2.183 4 W HA 0.828 5.488 4.660 0.001 0.000 0.348 4 W C -0.256 176.262 176.519 -0.002 0.000 1.257 4 W CA -0.495 56.849 57.345 -0.002 0.000 1.324 4 W CB 0.906 30.364 29.460 -0.003 0.000 1.144 4 W HN 0.608 nan 8.180 nan 0.000 0.622 5 S N 1.524 117.479 115.700 0.426 0.000 2.595 5 S HA 0.724 5.195 4.470 0.001 0.000 0.281 5 S C -1.157 173.659 174.600 0.360 0.000 1.117 5 S CA -0.874 57.540 58.200 0.357 0.000 0.873 5 S CB 2.506 65.785 63.200 0.132 0.000 1.108 5 S HN 0.513 nan 8.310 nan 0.000 0.477 6 I N 0.767 121.514 120.570 0.295 0.000 2.894 6 I HA 0.853 5.023 4.170 0.001 0.000 0.302 6 I C -1.481 174.702 176.117 0.110 0.000 1.188 6 I CA -0.597 60.794 61.300 0.151 0.000 1.014 6 I CB 1.804 39.853 38.000 0.080 0.000 1.242 6 I HN 0.850 nan 8.210 nan 0.000 0.430 7 A N 5.765 128.624 122.820 0.065 0.000 2.609 7 A HA 0.894 5.214 4.320 0.001 0.000 0.291 7 A C -1.897 175.702 177.584 0.025 0.000 1.096 7 A CA -0.521 51.548 52.037 0.054 0.000 0.684 7 A CB 1.828 20.864 19.000 0.060 0.000 1.282 7 A HN 0.941 nan 8.150 nan 0.000 0.412 8 L N -1.531 119.705 121.223 0.022 0.000 2.671 8 L HA 0.985 5.325 4.340 0.001 0.000 0.259 8 L C -0.760 176.110 176.870 -0.000 0.000 1.021 8 L CA -0.701 54.116 54.840 -0.037 0.000 0.871 8 L CB 1.686 43.712 42.059 -0.056 0.000 1.472 8 L HN 1.230 nan 8.230 nan 0.000 0.410 9 H N -1.491 117.529 119.070 -0.082 0.000 3.008 9 H HA 0.826 5.382 4.556 0.001 0.000 0.354 9 H C -0.269 174.890 175.328 -0.281 0.000 1.252 9 H CA -0.586 55.381 56.048 -0.134 0.000 1.117 9 H CB 1.863 31.572 29.762 -0.089 0.000 1.857 9 H HN 0.872 nan 8.280 nan 0.000 0.547 10 G N -0.580 108.094 108.800 -0.209 0.000 3.839 10 G HA2 0.552 4.513 3.960 0.001 0.000 0.286 10 G HA3 0.552 4.513 3.960 0.001 0.000 0.286 10 G C 0.106 174.905 174.900 -0.167 0.000 1.005 10 G CA -0.124 44.504 45.100 -0.786 0.000 0.824 10 G HN 1.288 nan 8.290 nan 0.000 0.489 11 G N -0.974 107.938 108.800 0.188 0.000 2.742 11 G HA2 0.488 4.449 3.960 0.001 0.000 0.686 11 G HA3 0.488 4.449 3.960 0.001 0.000 0.686 11 G C -0.417 174.576 174.900 0.156 0.000 1.220 11 G CA -0.291 44.933 45.100 0.207 0.000 0.783 11 G HN 1.273 nan 8.290 nan 0.000 0.646 12 A N 0.528 123.383 122.820 0.059 0.000 2.324 12 A HA 1.173 5.493 4.320 0.001 0.000 0.330 12 A C 0.833 178.496 177.584 0.132 0.000 1.165 12 A CA 0.575 52.635 52.037 0.038 0.000 0.813 12 A CB 1.650 20.613 19.000 -0.062 0.000 1.197 12 A HN 2.746 nan 8.150 nan 0.000 0.484 13 G N 0.141 109.009 108.800 0.114 0.000 2.348 13 G HA2 0.400 4.361 3.960 0.001 0.000 0.296 13 G HA3 0.400 4.361 3.960 0.001 0.000 0.296 13 G C -1.813 173.114 174.900 0.044 0.000 1.258 13 G CA -0.436 44.738 45.100 0.123 0.000 0.868 13 G HN 0.628 nan 8.290 nan 0.000 0.488 14 D N 0.612 121.043 120.400 0.052 0.000 2.435 14 D HA 0.447 5.087 4.640 0.001 0.000 0.230 14 D C -0.066 176.212 176.300 -0.037 0.000 1.215 14 D CA -0.089 53.900 54.000 -0.019 0.000 0.947 14 D CB -0.163 40.632 40.800 -0.009 0.000 1.048 14 D HN 0.333 nan 8.370 nan 0.000 0.512 15 I N 5.985 126.470 120.570 -0.142 0.000 2.359 15 I HA 0.263 4.433 4.170 0.001 0.000 0.284 15 I C -1.716 174.245 176.117 -0.259 0.000 1.018 15 I CA -1.785 59.395 61.300 -0.200 0.000 1.173 15 I CB 1.433 39.244 38.000 -0.315 0.000 1.326 15 I HN 0.202 nan 8.210 nan 0.000 0.462 16 P HA 0.123 nan 4.420 nan 0.000 0.272 16 P C 0.653 177.805 177.300 -0.246 0.000 1.223 16 P CA -0.054 62.883 63.100 -0.272 0.000 0.784 16 P CB 0.675 32.309 31.700 -0.110 0.000 0.923 17 F N 0.477 120.418 119.950 -0.015 0.000 2.154 17 F HA -0.216 4.311 4.527 0.001 0.000 0.301 17 F C 2.441 178.233 175.800 -0.013 0.000 1.087 17 F CA 1.655 59.645 58.000 -0.016 0.000 1.274 17 F CB -0.891 38.103 39.000 -0.011 0.000 1.009 17 F HN 0.285 nan 8.300 nan 0.000 0.485 18 S N 0.204 115.992 115.700 0.147 0.000 2.607 18 S HA 0.032 4.503 4.470 0.001 0.000 0.224 18 S C 0.619 175.245 174.600 0.042 0.000 0.969 18 S CA -0.429 57.822 58.200 0.086 0.000 0.927 18 S CB -0.849 62.394 63.200 0.072 0.000 0.772 18 S HN 0.160 nan 8.310 nan 0.000 0.533 19 L N 3.506 124.742 121.223 0.022 0.000 2.822 19 L HA 0.086 4.426 4.340 0.001 0.000 0.288 19 L C -2.313 174.564 176.870 0.012 0.000 1.182 19 L CA -0.834 54.009 54.840 0.005 0.000 0.936 19 L CB -0.491 41.556 42.059 -0.020 0.000 1.269 19 L HN 0.090 nan 8.230 nan 0.000 0.476 20 P HA 0.125 nan 4.420 nan 0.000 0.270 20 P C -2.133 175.166 177.300 -0.002 0.000 1.223 20 P CA -1.053 62.053 63.100 0.009 0.000 0.785 20 P CB 0.063 31.770 31.700 0.011 0.000 0.923 21 P HA -0.182 nan 4.420 nan 0.000 0.216 21 P C 0.933 178.212 177.300 -0.034 0.000 1.150 21 P CA 1.531 64.621 63.100 -0.017 0.000 0.837 21 P CB -0.139 31.553 31.700 -0.012 0.000 0.786 22 E N -0.441 119.743 120.200 -0.026 0.000 2.204 22 E HA -0.145 4.206 4.350 0.001 0.000 0.195 22 E C 1.940 178.505 176.600 -0.057 0.000 0.990 22 E CA 1.070 57.449 56.400 -0.035 0.000 0.821 22 E CB -0.529 29.167 29.700 -0.006 0.000 0.750 22 E HN 0.306 nan 8.360 nan 0.000 0.477 23 R N -0.194 120.285 120.500 -0.036 0.000 2.146 23 R HA 0.218 4.558 4.340 0.001 0.000 0.206 23 R C 2.358 178.617 176.300 -0.068 0.000 1.049 23 R CA 0.505 56.588 56.100 -0.029 0.000 1.029 23 R CB -0.018 30.298 30.300 0.028 0.000 0.949 23 R HN 0.020 nan 8.270 nan 0.000 0.471 24 R N 1.700 122.168 120.500 -0.054 0.000 2.073 24 R HA -0.049 4.292 4.340 0.001 0.000 0.229 24 R C 1.548 177.803 176.300 -0.076 0.000 1.120 24 R CA 1.434 57.503 56.100 -0.051 0.000 0.967 24 R CB 0.145 30.430 30.300 -0.024 0.000 0.862 24 R HN 0.002 nan 8.270 nan 0.000 0.436 25 K N -0.066 120.278 120.400 -0.093 0.000 2.057 25 K HA -0.032 4.288 4.320 0.001 0.000 0.206 25 K C -1.046 175.460 176.600 -0.156 0.000 1.050 25 K CA 1.303 57.533 56.287 -0.095 0.000 0.935 25 K CB -0.596 31.858 32.500 -0.077 0.000 0.715 25 K HN 0.274 nan 8.250 nan 0.000 0.439 26 P HA -0.109 nan 4.420 nan 0.000 0.220 26 P C 0.695 177.759 177.300 -0.393 0.000 1.148 26 P CA 1.182 64.014 63.100 -0.447 0.000 0.803 26 P CB 0.115 31.172 31.700 -1.073 0.000 0.782 27 R N -0.198 120.115 120.500 -0.310 0.000 2.075 27 R HA -0.016 4.324 4.340 0.001 0.000 0.226 27 R C 2.186 178.513 176.300 0.046 0.000 1.114 27 R CA 1.031 57.017 56.100 -0.191 0.000 0.972 27 R CB -0.470 29.836 30.300 0.010 0.000 0.869 27 R HN 0.290 nan 8.270 nan 0.000 0.437 28 E N 0.847 121.057 120.200 0.017 0.000 2.077 28 E HA -0.197 4.153 4.350 0.001 0.000 0.193 28 E C 1.830 178.461 176.600 0.052 0.000 0.989 28 E CA 1.147 57.579 56.400 0.054 0.000 0.800 28 E CB 0.092 29.805 29.700 0.023 0.000 0.746 28 E HN 0.331 nan 8.360 nan 0.000 0.452 29 E N -0.040 120.161 120.200 0.002 0.000 2.085 29 E HA -0.167 4.184 4.350 0.001 0.000 0.194 29 E C 2.035 178.677 176.600 0.071 0.000 0.994 29 E CA 1.028 57.439 56.400 0.018 0.000 0.801 29 E CB -0.255 29.427 29.700 -0.030 0.000 0.743 29 E HN 0.323 nan 8.360 nan 0.000 0.453 30 G N 1.305 110.130 108.800 0.042 0.000 2.628 30 G HA2 -0.314 3.647 3.960 0.001 0.000 0.217 30 G HA3 -0.314 3.647 3.960 0.001 0.000 0.217 30 G C 1.493 176.555 174.900 0.270 0.000 1.240 30 G CA 1.138 46.319 45.100 0.135 0.000 0.792 30 G HN 0.150 nan 8.290 nan 0.000 0.593 31 L N 0.041 121.446 121.223 0.304 0.000 2.034 31 L HA -0.214 4.126 4.340 0.001 0.000 0.217 31 L C 3.291 180.248 176.870 0.146 0.000 1.077 31 L CA 1.704 56.676 54.840 0.220 0.000 0.769 31 L CB -0.531 41.636 42.059 0.180 0.000 0.890 31 L HN 0.205 nan 8.230 nan 0.000 0.435 32 R N -0.689 119.889 120.500 0.130 0.000 2.088 32 R HA -0.230 4.110 4.340 0.001 0.000 0.232 32 R C 2.247 178.610 176.300 0.105 0.000 1.136 32 R CA 2.053 58.213 56.100 0.100 0.000 0.926 32 R CB -1.187 29.165 30.300 0.086 0.000 0.837 32 R HN 0.409 nan 8.270 nan 0.000 0.429 33 H N 0.422 119.520 119.070 0.047 0.000 2.325 33 H HA -0.174 4.382 4.556 0.001 0.000 0.293 33 H C 2.116 177.466 175.328 0.037 0.000 1.106 33 H CA 2.349 58.420 56.048 0.038 0.000 1.247 33 H CB -0.284 29.501 29.762 0.038 0.000 1.359 33 H HN 0.218 nan 8.280 nan 0.000 0.488 34 C N -0.034 119.303 119.300 0.061 0.000 2.475 34 C HA 0.015 4.475 4.460 0.001 0.000 0.279 34 C C 2.973 177.941 174.990 -0.037 0.000 1.322 34 C CA 0.470 59.489 59.018 0.002 0.000 1.734 34 C CB -1.029 26.777 27.740 0.109 0.000 2.005 34 C HN 0.627 nan 8.230 nan 0.000 0.495 35 L N 0.846 122.070 121.223 0.003 0.000 2.017 35 L HA -0.241 4.100 4.340 0.001 0.000 0.208 35 L C 2.716 179.564 176.870 -0.037 0.000 1.073 35 L CA 1.892 56.731 54.840 -0.001 0.000 0.745 35 L CB -0.833 41.248 42.059 0.036 0.000 0.894 35 L HN 0.497 nan 8.230 nan 0.000 0.432 36 Q N 0.059 119.826 119.800 -0.054 0.000 2.045 36 Q HA -0.275 4.066 4.340 0.001 0.000 0.206 36 Q C 2.259 178.187 176.000 -0.121 0.000 0.991 36 Q CA 2.296 58.055 55.803 -0.073 0.000 0.851 36 Q CB -0.180 28.511 28.738 -0.079 0.000 0.911 36 Q HN 0.565 nan 8.270 nan 0.000 0.418 37 I N 0.074 120.537 120.570 -0.179 0.000 2.163 37 I HA -0.248 3.922 4.170 0.001 0.000 0.243 37 I C 2.302 178.326 176.117 -0.155 0.000 1.085 37 I CA 1.266 62.459 61.300 -0.178 0.000 1.347 37 I CB -0.599 37.272 38.000 -0.215 0.000 1.044 37 I HN 0.428 nan 8.210 nan 0.000 0.408 38 G N 0.037 108.751 108.800 -0.145 0.000 2.440 38 G HA2 -0.210 3.751 3.960 0.001 0.000 0.218 38 G HA3 -0.210 3.751 3.960 0.001 0.000 0.218 38 G C 1.708 176.441 174.900 -0.278 0.000 1.154 38 G CA 0.940 45.938 45.100 -0.171 0.000 0.767 38 G HN 0.254 nan 8.290 nan 0.000 0.552 39 V N 0.657 120.421 119.914 -0.250 0.000 2.261 39 V HA -0.138 3.982 4.120 0.001 0.000 0.246 39 V C 2.836 178.712 176.094 -0.363 0.000 1.047 39 V CA 2.055 64.137 62.300 -0.364 0.000 1.015 39 V CB -0.314 31.464 31.823 -0.075 0.000 0.642 39 V HN 0.303 nan 8.190 nan 0.000 0.446 40 E N 0.029 120.109 120.200 -0.199 0.000 2.153 40 E HA -0.182 4.169 4.350 0.001 0.000 0.194 40 E C 2.262 178.746 176.600 -0.193 0.000 0.988 40 E CA 1.428 57.736 56.400 -0.152 0.000 0.811 40 E CB -0.408 29.235 29.700 -0.095 0.000 0.746 40 E HN 0.598 nan 8.360 nan 0.000 0.466 41 A N 0.878 123.561 122.820 -0.229 0.000 1.872 41 A HA -0.085 4.236 4.320 0.001 0.000 0.214 41 A C 2.355 179.772 177.584 -0.278 0.000 1.187 41 A CA 0.829 52.744 52.037 -0.205 0.000 0.614 41 A CB -0.604 18.289 19.000 -0.178 0.000 0.826 41 A HN 0.179 nan 8.150 nan 0.000 0.442 42 L N -0.728 120.209 121.223 -0.477 0.000 2.141 42 L HA -0.163 4.178 4.340 0.001 0.000 0.209 42 L C 2.539 179.070 176.870 -0.565 0.000 1.094 42 L CA 1.398 55.825 54.840 -0.688 0.000 0.763 42 L CB -0.386 40.869 42.059 -1.341 0.000 0.908 42 L HN 0.345 nan 8.230 nan 0.000 0.437 43 K N 0.246 120.396 120.400 -0.417 0.000 2.057 43 K HA -0.084 4.237 4.320 0.001 0.000 0.206 43 K C 1.909 178.483 176.600 -0.042 0.000 1.050 43 K CA 1.297 57.541 56.287 -0.072 0.000 0.935 43 K CB -0.157 32.355 32.500 0.020 0.000 0.715 43 K HN 0.256 nan 8.250 nan 0.000 0.439 44 A N 0.873 123.640 122.820 -0.089 0.000 2.252 44 A HA -0.065 4.255 4.320 0.001 0.000 0.207 44 A C 0.105 177.656 177.584 -0.055 0.000 1.194 44 A CA 0.278 52.282 52.037 -0.055 0.000 0.809 44 A CB -0.260 18.706 19.000 -0.058 0.000 0.814 44 A HN 0.381 nan 8.150 nan 0.000 0.482 45 Q N -0.818 118.935 119.800 -0.078 0.000 2.461 45 Q HA -0.204 4.136 4.340 0.001 0.000 0.273 45 Q C -0.612 175.355 176.000 -0.055 0.000 1.163 45 Q CA 0.975 56.746 55.803 -0.055 0.000 0.929 45 Q CB -1.491 27.246 28.738 -0.001 0.000 1.334 45 Q HN 0.764 nan 8.270 nan 0.000 0.499 46 K N 1.228 121.580 120.400 -0.081 0.000 2.469 46 K HA 0.108 4.429 4.320 0.001 0.000 0.274 46 K C -2.192 174.373 176.600 -0.059 0.000 0.983 46 K CA -1.116 55.132 56.287 -0.065 0.000 0.974 46 K CB 0.057 32.511 32.500 -0.077 0.000 0.913 46 K HN -0.062 nan 8.250 nan 0.000 0.493 47 P HA -0.032 nan 4.420 nan 0.000 0.264 47 P C -2.130 175.149 177.300 -0.035 0.000 1.183 47 P CA -0.962 62.122 63.100 -0.026 0.000 0.763 47 P CB 0.168 31.858 31.700 -0.016 0.000 0.807 48 P HA -0.209 nan 4.420 nan 0.000 0.218 48 P C 1.420 178.704 177.300 -0.025 0.000 1.150 48 P CA 0.981 64.066 63.100 -0.026 0.000 0.841 48 P CB -0.106 31.593 31.700 -0.001 0.000 0.784 49 L N -0.391 120.821 121.223 -0.018 0.000 2.056 49 L HA -0.147 4.193 4.340 0.001 0.000 0.207 49 L C 1.575 178.431 176.870 -0.022 0.000 1.078 49 L CA 2.046 56.876 54.840 -0.016 0.000 0.749 49 L CB -1.190 40.864 42.059 -0.009 0.000 0.901 49 L HN -0.154 nan 8.230 nan 0.000 0.433 50 D N -0.941 119.443 120.400 -0.026 0.000 2.144 50 D HA -0.158 4.482 4.640 0.001 0.000 0.199 50 D C 2.325 178.599 176.300 -0.043 0.000 0.984 50 D CA 1.493 55.474 54.000 -0.031 0.000 0.834 50 D CB -0.204 40.576 40.800 -0.033 0.000 0.955 50 D HN 0.257 nan 8.370 nan 0.000 0.465 51 V N 0.953 120.833 119.914 -0.056 0.000 2.358 51 V HA -0.197 3.923 4.120 0.001 0.000 0.246 51 V C 2.720 178.776 176.094 -0.063 0.000 1.047 51 V CA 1.587 63.842 62.300 -0.076 0.000 1.035 51 V CB -0.583 31.177 31.823 -0.104 0.000 0.658 51 V HN 0.185 nan 8.190 nan 0.000 0.452 52 V N -0.963 118.921 119.914 -0.049 0.000 2.407 52 V HA -0.261 3.859 4.120 0.001 0.000 0.248 52 V C 2.230 178.300 176.094 -0.039 0.000 1.055 52 V CA 2.426 64.700 62.300 -0.043 0.000 1.049 52 V CB -0.782 31.021 31.823 -0.034 0.000 0.662 52 V HN 0.672 nan 8.190 nan 0.000 0.455 53 E N 0.102 120.283 120.200 -0.031 0.000 2.072 53 E HA -0.162 4.188 4.350 0.001 0.000 0.191 53 E C 2.235 178.821 176.600 -0.023 0.000 0.985 53 E CA 1.411 57.797 56.400 -0.023 0.000 0.801 53 E CB -0.125 29.566 29.700 -0.016 0.000 0.750 53 E HN 0.657 nan 8.360 nan 0.000 0.452 54 L N 0.804 122.009 121.223 -0.030 0.000 2.083 54 L HA -0.128 4.212 4.340 0.001 0.000 0.209 54 L C 2.268 179.121 176.870 -0.028 0.000 1.083 54 L CA 1.036 55.858 54.840 -0.030 0.000 0.752 54 L CB -0.133 41.900 42.059 -0.044 0.000 0.899 54 L HN 0.145 nan 8.230 nan 0.000 0.433 55 V N -0.854 119.037 119.914 -0.039 0.000 2.407 55 V HA -0.188 3.932 4.120 0.001 0.000 0.245 55 V C 2.484 178.566 176.094 -0.019 0.000 1.041 55 V CA 1.160 63.438 62.300 -0.035 0.000 1.040 55 V CB 0.295 32.086 31.823 -0.054 0.000 0.671 55 V HN 0.239 nan 8.190 nan 0.000 0.455 56 V N -0.115 119.779 119.914 -0.033 0.000 2.515 56 V HA -0.224 3.897 4.120 0.001 0.000 0.250 56 V C 2.561 178.656 176.094 0.001 0.000 1.058 56 V CA 1.797 64.077 62.300 -0.032 0.000 1.064 56 V CB -0.784 31.009 31.823 -0.050 0.000 0.675 56 V HN 0.467 nan 8.190 nan 0.000 0.461 57 R N -0.243 120.260 120.500 0.005 0.000 2.096 57 R HA -0.178 4.163 4.340 0.001 0.000 0.240 57 R C 2.390 178.717 176.300 0.046 0.000 1.139 57 R CA 1.612 57.724 56.100 0.020 0.000 0.952 57 R CB -0.280 30.028 30.300 0.014 0.000 0.854 57 R HN 0.479 nan 8.270 nan 0.000 0.436 58 E N 0.713 120.946 120.200 0.056 0.000 2.072 58 E HA -0.137 4.214 4.350 0.001 0.000 0.191 58 E C 2.149 178.832 176.600 0.138 0.000 0.985 58 E CA 0.946 57.410 56.400 0.106 0.000 0.801 58 E CB -0.159 29.612 29.700 0.118 0.000 0.750 58 E HN 0.339 nan 8.360 nan 0.000 0.452 59 L N 0.765 122.061 121.223 0.122 0.000 2.046 59 L HA -0.190 4.151 4.340 0.001 0.000 0.208 59 L C 2.367 179.349 176.870 0.186 0.000 1.077 59 L CA 1.218 56.167 54.840 0.182 0.000 0.747 59 L CB -0.326 41.770 42.059 0.063 0.000 0.896 59 L HN 0.116 nan 8.230 nan 0.000 0.432 60 E N -0.042 120.219 120.200 0.101 0.000 2.153 60 E HA -0.187 4.163 4.350 0.001 0.000 0.194 60 E C 1.576 178.222 176.600 0.076 0.000 0.988 60 E CA 0.926 57.373 56.400 0.080 0.000 0.811 60 E CB -0.005 29.722 29.700 0.045 0.000 0.746 60 E HN 0.456 nan 8.360 nan 0.000 0.466 61 N N 0.296 119.041 118.700 0.076 0.000 2.515 61 N HA -0.025 4.715 4.740 0.001 0.000 0.185 61 N C -0.023 175.501 175.510 0.024 0.000 1.109 61 N CA 0.449 53.528 53.050 0.048 0.000 0.903 61 N CB 0.261 38.779 38.487 0.053 0.000 0.969 61 N HN 0.084 nan 8.380 nan 0.000 0.450 62 I N 2.693 123.298 120.570 0.057 0.000 2.436 62 I HA -0.014 4.157 4.170 0.001 0.000 0.289 62 I C 1.525 177.595 176.117 -0.077 0.000 1.083 62 I CA -0.198 61.099 61.300 -0.005 0.000 1.372 62 I CB 0.596 38.596 38.000 0.001 0.000 1.408 62 I HN 0.104 nan 8.210 nan 0.000 0.516 63 E N 6.135 126.218 120.200 -0.195 0.000 2.209 63 E HA -0.223 4.127 4.350 0.001 0.000 0.196 63 E C 0.886 177.255 176.600 -0.386 0.000 0.993 63 E CA 1.495 57.693 56.400 -0.336 0.000 0.819 63 E CB -0.271 29.155 29.700 -0.456 0.000 0.745 63 E HN 0.616 nan 8.360 nan 0.000 0.477 64 H N -0.875 118.076 119.070 -0.198 0.000 2.526 64 H HA 0.214 4.770 4.556 0.000 0.000 0.274 64 H C -0.223 175.033 175.328 -0.121 0.000 0.999 64 H CA 0.045 55.970 56.048 -0.206 0.000 1.157 64 H CB 0.014 29.583 29.762 -0.321 0.000 1.407 64 H HN 0.013 nan 8.280 nan 0.000 0.568 65 F N 1.075 121.093 119.950 0.113 0.000 2.508 65 F HA 0.175 4.702 4.527 0.001 0.000 0.325 65 F C 0.834 176.643 175.800 0.015 0.000 1.090 65 F CA -2.033 56.025 58.000 0.097 0.000 0.945 65 F CB 1.100 40.164 39.000 0.107 0.000 1.156 65 F HN -0.097 nan 8.300 nan 0.000 0.463 66 N N 2.291 121.108 118.700 0.195 0.000 2.895 66 N HA 0.504 5.244 4.740 0.001 0.000 0.277 66 N C -1.242 174.297 175.510 0.048 0.000 1.185 66 N CA 0.198 53.277 53.050 0.049 0.000 1.106 66 N CB -0.200 38.255 38.487 -0.054 0.000 1.422 66 N HN 0.720 nan 8.380 nan 0.000 0.521 67 A N 0.452 123.307 122.820 0.059 0.000 2.599 67 A HA 0.654 4.974 4.320 0.001 0.000 0.294 67 A C 0.681 178.286 177.584 0.036 0.000 1.055 67 A CA -0.357 51.703 52.037 0.038 0.000 0.683 67 A CB 0.379 19.402 19.000 0.039 0.000 1.278 67 A HN 0.836 nan 8.150 nan 0.000 0.412 68 G N 0.266 109.079 108.800 0.022 0.000 2.627 68 G HA2 -0.105 3.856 3.960 0.001 0.000 0.312 68 G HA3 -0.105 3.856 3.960 0.001 0.000 0.312 68 G C 0.657 175.564 174.900 0.012 0.000 1.299 68 G CA 0.484 45.598 45.100 0.023 0.000 0.989 68 G HN 2.255 nan 8.290 nan 0.000 0.547 69 I N 2.001 122.574 120.570 0.004 0.000 2.662 69 I HA 0.377 4.547 4.170 0.001 0.000 0.285 69 I C 1.485 177.565 176.117 -0.060 0.000 1.161 69 I CA 1.871 63.143 61.300 -0.047 0.000 1.415 69 I CB -0.152 37.792 38.000 -0.094 0.000 1.385 69 I HN 2.243 nan 8.210 nan 0.000 0.552 70 G N 3.670 112.425 108.800 -0.074 0.000 2.163 70 G HA2 -0.221 3.740 3.960 0.001 0.000 0.213 70 G HA3 -0.221 3.740 3.960 0.001 0.000 0.213 70 G C 0.280 175.161 174.900 -0.031 0.000 0.991 70 G CA 0.058 45.117 45.100 -0.068 0.000 0.653 70 G HN 0.669 nan 8.290 nan 0.000 0.518 71 S N 0.200 115.887 115.700 -0.021 0.000 2.572 71 S HA 0.493 4.963 4.470 0.001 0.000 0.279 71 S C 1.190 175.776 174.600 -0.023 0.000 1.341 71 S CA 0.003 58.194 58.200 -0.014 0.000 1.043 71 S CB 1.584 64.780 63.200 -0.007 0.000 0.887 71 S HN 1.546 nan 8.310 nan 0.000 0.516 72 V N 2.142 122.040 119.914 -0.027 0.000 3.319 72 V HA 0.477 4.597 4.120 0.001 0.000 0.303 72 V C -0.141 175.945 176.094 -0.014 0.000 1.094 72 V CA -0.572 61.710 62.300 -0.029 0.000 1.106 72 V CB -0.110 31.689 31.823 -0.040 0.000 1.099 72 V HN 0.668 nan 8.190 nan 0.000 0.476 73 L N 1.949 123.166 121.223 -0.010 0.000 2.334 73 L HA 0.542 4.882 4.340 0.001 0.000 0.276 73 L C 0.812 177.686 176.870 0.008 0.000 1.014 73 L CA -0.449 54.392 54.840 0.001 0.000 0.815 73 L CB 1.941 43.999 42.059 -0.002 0.000 1.268 73 L HN 1.033 nan 8.230 nan 0.000 0.428 74 T N -2.435 112.130 114.554 0.018 0.000 2.748 74 T HA -0.051 4.300 4.350 0.001 0.000 0.304 74 T C 1.165 175.875 174.700 0.016 0.000 1.041 74 T CA -0.222 61.892 62.100 0.024 0.000 1.033 74 T CB 0.487 69.378 68.868 0.038 0.000 0.995 74 T HN 0.757 nan 8.240 nan 0.000 0.536 75 N N 0.453 119.163 118.700 0.016 0.000 2.247 75 N HA -0.172 4.569 4.740 0.001 0.000 0.189 75 N C 1.126 176.642 175.510 0.010 0.000 1.009 75 N CA 1.455 54.512 53.050 0.011 0.000 0.872 75 N CB -0.352 38.140 38.487 0.010 0.000 0.980 75 N HN 0.629 nan 8.380 nan 0.000 0.436 76 S N -0.534 115.175 115.700 0.014 0.000 2.660 76 S HA 0.264 4.734 4.470 0.001 0.000 0.227 76 S C 1.134 175.742 174.600 0.013 0.000 0.948 76 S CA 0.320 58.528 58.200 0.013 0.000 0.948 76 S CB 0.144 63.354 63.200 0.016 0.000 0.779 76 S HN 0.615 nan 8.310 nan 0.000 0.487 77 G N 2.461 111.268 108.800 0.012 0.000 2.175 77 G HA2 -0.330 3.630 3.960 0.001 0.000 0.265 77 G HA3 -0.330 3.630 3.960 0.001 0.000 0.265 77 G C 0.380 175.288 174.900 0.013 0.000 0.979 77 G CA 0.851 45.956 45.100 0.010 0.000 0.663 77 G HN 0.717 nan 8.290 nan 0.000 0.533 78 T N -2.772 111.794 114.554 0.021 0.000 2.897 78 T HA 0.712 5.063 4.350 0.001 0.000 0.278 78 T C 0.057 174.774 174.700 0.028 0.000 0.981 78 T CA -0.336 61.780 62.100 0.027 0.000 0.973 78 T CB 2.567 71.458 68.868 0.039 0.000 1.092 78 T HN 0.701 nan 8.240 nan 0.000 0.543 79 V N 1.436 121.368 119.914 0.029 0.000 2.435 79 V HA 0.484 4.604 4.120 0.001 0.000 0.290 79 V C -0.281 175.831 176.094 0.030 0.000 1.030 79 V CA -0.640 61.674 62.300 0.023 0.000 0.881 79 V CB 1.223 33.054 31.823 0.014 0.000 0.983 79 V HN 0.970 nan 8.190 nan 0.000 0.445 80 E N 5.202 125.416 120.200 0.023 0.000 2.316 80 E HA 0.501 4.852 4.350 0.001 0.000 0.254 80 E C -1.143 175.436 176.600 -0.034 0.000 0.902 80 E CA -0.380 56.019 56.400 -0.001 0.000 0.801 80 E CB 2.081 31.825 29.700 0.073 0.000 1.270 80 E HN 0.599 nan 8.360 nan 0.000 0.414 81 M N 2.307 121.869 119.600 -0.064 0.000 2.478 81 M HA 0.373 4.853 4.480 0.001 0.000 0.327 81 M C -0.209 176.051 176.300 -0.066 0.000 1.187 81 M CA -0.354 54.919 55.300 -0.046 0.000 1.022 81 M CB 1.522 34.106 32.600 -0.026 0.000 1.629 81 M HN 0.372 nan 8.290 nan 0.000 0.461 82 E N 0.886 121.065 120.200 -0.034 0.000 2.393 82 E HA 0.920 5.271 4.350 0.001 0.000 0.273 82 E C -1.680 174.910 176.600 -0.017 0.000 0.918 82 E CA -1.371 55.016 56.400 -0.023 0.000 0.773 82 E CB 2.312 32.010 29.700 -0.003 0.000 1.275 82 E HN 0.709 nan 8.360 nan 0.000 0.451 83 A N 0.756 123.562 122.820 -0.024 0.000 2.599 83 A HA 0.686 5.006 4.320 0.001 0.000 0.294 83 A C -1.194 176.354 177.584 -0.060 0.000 1.055 83 A CA -0.283 51.735 52.037 -0.031 0.000 0.683 83 A CB 1.658 20.650 19.000 -0.014 0.000 1.278 83 A HN 0.924 nan 8.150 nan 0.000 0.412 84 S N 0.322 115.984 115.700 -0.065 0.000 2.607 84 S HA 0.878 5.348 4.470 0.001 0.000 0.273 84 S C -0.949 173.622 174.600 -0.049 0.000 1.148 84 S CA -0.402 57.748 58.200 -0.082 0.000 0.833 84 S CB 1.522 64.642 63.200 -0.134 0.000 1.130 84 S HN 2.132 nan 8.310 nan 0.000 0.470 85 I N 1.083 121.628 120.570 -0.042 0.000 2.752 85 I HA 0.720 4.891 4.170 0.001 0.000 0.295 85 I C -1.884 174.219 176.117 -0.023 0.000 1.219 85 I CA -1.004 60.281 61.300 -0.026 0.000 1.030 85 I CB 2.074 40.066 38.000 -0.013 0.000 1.259 85 I HN 0.998 nan 8.210 nan 0.000 0.423 86 M N 6.757 126.346 119.600 -0.017 0.000 2.224 86 M HA 0.357 4.838 4.480 0.001 0.000 0.281 86 M C -1.966 174.330 176.300 -0.006 0.000 1.025 86 M CA -0.541 54.752 55.300 -0.013 0.000 0.954 86 M CB 1.476 34.066 32.600 -0.015 0.000 1.639 86 M HN 0.563 nan 8.290 nan 0.000 0.461 87 D N 3.181 123.580 120.400 -0.003 0.000 2.336 87 D HA 0.271 4.912 4.640 0.001 0.000 0.249 87 D C 1.027 177.328 176.300 0.002 0.000 1.213 87 D CA 0.431 54.431 54.000 0.000 0.000 0.870 87 D CB 1.538 42.339 40.800 0.002 0.000 1.076 87 D HN 0.853 nan 8.370 nan 0.000 0.483 88 G N 3.984 112.786 108.800 0.004 0.000 2.534 88 G HA2 -0.266 3.694 3.960 0.001 0.000 0.217 88 G HA3 -0.266 3.694 3.960 0.001 0.000 0.217 88 G C 1.469 176.373 174.900 0.006 0.000 1.128 88 G CA 0.024 45.127 45.100 0.005 0.000 0.784 88 G HN 0.440 nan 8.290 nan 0.000 0.542 89 N N 0.591 119.295 118.700 0.007 0.000 2.216 89 N HA -0.081 4.659 4.740 0.001 0.000 0.183 89 N C 2.303 177.817 175.510 0.006 0.000 1.017 89 N CA 1.887 54.941 53.050 0.007 0.000 0.861 89 N CB -0.044 38.447 38.487 0.008 0.000 0.986 89 N HN 0.344 nan 8.380 nan 0.000 0.428 90 T N -3.745 110.812 114.554 0.005 0.000 2.975 90 T HA 0.229 4.580 4.350 0.001 0.000 0.257 90 T C 0.647 175.349 174.700 0.004 0.000 1.003 90 T CA -0.043 62.060 62.100 0.005 0.000 0.932 90 T CB 0.344 69.215 68.868 0.004 0.000 1.087 90 T HN -0.017 nan 8.240 nan 0.000 0.512 91 M N -0.385 119.217 119.600 0.004 0.000 2.908 91 M HA -0.122 4.358 4.480 0.001 0.000 0.191 91 M C -0.377 175.925 176.300 0.003 0.000 0.619 91 M CA 0.711 56.013 55.300 0.003 0.000 0.709 91 M CB -2.106 30.497 32.600 0.004 0.000 2.554 91 M HN 0.326 nan 8.290 nan 0.000 0.356 92 K N 1.199 121.601 120.400 0.003 0.000 2.295 92 K HA 0.525 4.845 4.320 0.001 0.000 0.270 92 K C 0.489 177.090 176.600 0.001 0.000 1.011 92 K CA 0.298 56.587 56.287 0.004 0.000 0.953 92 K CB 1.284 33.787 32.500 0.006 0.000 0.956 92 K HN 0.641 nan 8.250 nan 0.000 0.477 93 C N -1.660 117.641 119.300 0.002 0.000 3.311 93 C HA 0.879 5.339 4.460 0.001 0.000 0.325 93 C C -0.048 174.943 174.990 0.001 0.000 1.352 93 C CA -1.148 57.867 59.018 -0.005 0.000 1.308 93 C CB 1.232 28.961 27.740 -0.019 0.000 1.619 93 C HN 0.812 nan 8.230 nan 0.000 0.469 94 G N -0.537 108.258 108.800 -0.008 0.000 2.704 94 G HA2 1.027 4.987 3.960 0.001 0.000 0.293 94 G HA3 1.027 4.987 3.960 0.001 0.000 0.293 94 G C -1.259 173.623 174.900 -0.030 0.000 1.421 94 G CA -0.009 45.094 45.100 0.005 0.000 0.870 94 G HN 2.152 nan 8.290 nan 0.000 0.492 95 A N -0.677 122.132 122.820 -0.017 0.000 2.612 95 A HA 0.978 5.298 4.320 0.001 0.000 0.293 95 A C -0.845 176.792 177.584 0.089 0.000 1.075 95 A CA -0.110 51.872 52.037 -0.093 0.000 0.680 95 A CB 1.593 20.319 19.000 -0.458 0.000 1.279 95 A HN 2.307 nan 8.150 nan 0.000 0.411 96 V N -2.344 117.625 119.914 0.091 0.000 3.178 96 V HA 0.990 5.111 4.120 0.001 0.000 0.302 96 V C -0.400 175.792 176.094 0.163 0.000 1.262 96 V CA -0.518 61.891 62.300 0.182 0.000 1.030 96 V CB 1.336 33.217 31.823 0.097 0.000 1.074 96 V HN 1.311 nan 8.190 nan 0.000 0.438 97 S N -0.162 115.577 115.700 0.065 0.000 2.596 97 S HA 0.822 5.292 4.470 0.001 0.000 0.270 97 S C 0.445 174.714 174.600 -0.553 0.000 1.155 97 S CA 0.278 58.400 58.200 -0.129 0.000 0.827 97 S CB 1.543 64.761 63.200 0.030 0.000 1.130 97 S HN 2.712 nan 8.310 nan 0.000 0.467 98 G N 0.854 109.131 108.800 -0.872 0.000 2.198 98 G HA2 -0.194 3.766 3.960 0.001 0.000 0.260 98 G HA3 -0.194 3.766 3.960 0.001 0.000 0.260 98 G C -0.560 174.043 174.900 -0.495 0.000 1.025 98 G CA -0.133 44.136 45.100 -1.385 0.000 0.769 98 G HN 0.409 nan 8.290 nan 0.000 0.507 99 L N 1.074 122.146 121.223 -0.252 0.000 2.305 99 L HA 0.587 4.928 4.340 0.001 0.000 0.281 99 L C 1.561 178.401 176.870 -0.050 0.000 1.085 99 L CA 0.840 55.618 54.840 -0.103 0.000 0.813 99 L CB 1.597 43.621 42.059 -0.059 0.000 1.157 99 L HN 0.371 nan 8.230 nan 0.000 0.436 100 S N -0.976 114.717 115.700 -0.012 0.000 2.524 100 S HA 0.031 4.501 4.470 0.001 0.000 0.222 100 S C 1.049 175.659 174.600 0.016 0.000 1.040 100 S CA 0.439 58.647 58.200 0.012 0.000 0.915 100 S CB 0.202 63.423 63.200 0.034 0.000 0.831 100 S HN 0.686 nan 8.310 nan 0.000 0.492 101 T N -0.602 113.959 114.554 0.012 0.000 3.041 101 T HA 0.331 4.682 4.350 0.001 0.000 0.276 101 T C 0.297 175.001 174.700 0.008 0.000 0.948 101 T CA 0.331 62.439 62.100 0.014 0.000 0.885 101 T CB -0.220 68.654 68.868 0.009 0.000 1.175 101 T HN 0.491 nan 8.240 nan 0.000 0.529 102 V N 2.180 122.097 119.914 0.004 0.000 2.508 102 V HA 0.526 4.646 4.120 0.001 0.000 0.281 102 V C 1.498 177.598 176.094 0.010 0.000 1.041 102 V CA -0.677 61.623 62.300 0.000 0.000 1.016 102 V CB 0.920 32.741 31.823 -0.003 0.000 0.984 102 V HN 0.301 nan 8.190 nan 0.000 0.478 103 L N 4.987 126.217 121.223 0.010 0.000 2.056 103 L HA 0.198 4.538 4.340 0.001 0.000 0.207 103 L C 1.141 178.026 176.870 0.025 0.000 1.078 103 L CA 1.631 56.488 54.840 0.029 0.000 0.749 103 L CB -0.469 41.605 42.059 0.025 0.000 0.901 103 L HN 0.920 nan 8.230 nan 0.000 0.433 104 N N -0.500 118.208 118.700 0.013 0.000 2.851 104 N HA 0.232 4.972 4.740 0.001 0.000 0.248 104 N C -2.171 173.345 175.510 0.010 0.000 1.221 104 N CA -1.106 51.952 53.050 0.013 0.000 0.847 104 N CB 1.144 39.638 38.487 0.011 0.000 1.150 104 N HN -0.011 nan 8.380 nan 0.000 0.507 105 P HA -0.225 nan 4.420 nan 0.000 0.218 105 P C 1.410 178.719 177.300 0.016 0.000 1.154 105 P CA 0.747 63.854 63.100 0.012 0.000 0.872 105 P CB 0.310 32.012 31.700 0.004 0.000 0.790 106 I N -0.782 119.793 120.570 0.008 0.000 2.264 106 I HA -0.207 3.964 4.170 0.001 0.000 0.248 106 I C 1.828 177.953 176.117 0.013 0.000 1.111 106 I CA 1.725 63.028 61.300 0.004 0.000 1.382 106 I CB -0.833 37.163 38.000 -0.007 0.000 1.060 106 I HN -0.179 nan 8.210 nan 0.000 0.418 107 S N -0.078 115.630 115.700 0.013 0.000 2.453 107 S HA -0.058 4.412 4.470 0.001 0.000 0.231 107 S C 1.743 176.362 174.600 0.032 0.000 1.005 107 S CA 0.935 59.143 58.200 0.014 0.000 0.949 107 S CB -0.336 62.865 63.200 0.002 0.000 0.774 107 S HN 0.435 nan 8.310 nan 0.000 0.510 108 L N 1.459 122.710 121.223 0.047 0.000 2.162 108 L HA 0.235 4.575 4.340 0.001 0.000 0.205 108 L C 2.301 179.269 176.870 0.163 0.000 1.086 108 L CA 1.200 56.100 54.840 0.101 0.000 0.778 108 L CB -0.833 41.286 42.059 0.100 0.000 0.928 108 L HN 0.227 nan 8.230 nan 0.000 0.446 109 A N -0.244 122.636 122.820 0.100 0.000 1.902 109 A HA -0.260 4.060 4.320 0.001 0.000 0.217 109 A C 2.405 180.038 177.584 0.083 0.000 1.181 109 A CA 1.784 53.871 52.037 0.083 0.000 0.623 109 A CB -0.580 18.438 19.000 0.030 0.000 0.818 109 A HN 0.430 nan 8.150 nan 0.000 0.443 110 R N -0.003 120.536 120.500 0.064 0.000 2.091 110 R HA -0.048 4.292 4.340 0.001 0.000 0.238 110 R C 1.809 178.165 176.300 0.093 0.000 1.136 110 R CA 1.784 57.918 56.100 0.056 0.000 0.959 110 R CB -0.862 29.457 30.300 0.033 0.000 0.856 110 R HN 0.494 nan 8.270 nan 0.000 0.437 111 L N -0.586 120.720 121.223 0.139 0.000 2.093 111 L HA -0.111 4.230 4.340 0.001 0.000 0.208 111 L C 2.259 179.338 176.870 0.348 0.000 1.085 111 L CA 0.855 55.821 54.840 0.210 0.000 0.755 111 L CB -0.299 41.842 42.059 0.136 0.000 0.904 111 L HN 0.042 nan 8.230 nan 0.000 0.435 112 V N -0.321 119.792 119.914 0.331 0.000 2.407 112 V HA -0.362 3.759 4.120 0.001 0.000 0.248 112 V C 2.406 178.526 176.094 0.043 0.000 1.055 112 V CA 2.071 64.421 62.300 0.083 0.000 1.049 112 V CB -0.417 31.417 31.823 0.018 0.000 0.662 112 V HN 0.491 nan 8.190 nan 0.000 0.455 113 M N 0.027 119.667 119.600 0.067 0.000 2.086 113 M HA -0.202 4.278 4.480 0.001 0.000 0.261 113 M C 1.616 177.938 176.300 0.036 0.000 1.067 113 M CA 2.208 57.532 55.300 0.040 0.000 1.116 113 M CB -0.205 32.416 32.600 0.035 0.000 1.348 113 M HN 0.302 nan 8.290 nan 0.000 0.407 114 D N -0.302 120.133 120.400 0.057 0.000 2.301 114 D HA 0.023 4.663 4.640 0.001 0.000 0.206 114 D C 1.192 177.525 176.300 0.055 0.000 0.979 114 D CA 0.822 54.850 54.000 0.047 0.000 0.874 114 D CB 0.100 40.927 40.800 0.045 0.000 0.968 114 D HN 0.450 nan 8.370 nan 0.000 0.510 115 K N -0.053 120.406 120.400 0.099 0.000 2.374 115 K HA 0.189 4.510 4.320 0.001 0.000 0.202 115 K C -0.040 176.609 176.600 0.081 0.000 1.040 115 K CA 0.171 56.535 56.287 0.128 0.000 1.085 115 K CB 1.659 34.297 32.500 0.229 0.000 0.873 115 K HN -0.108 nan 8.250 nan 0.000 0.539 116 T N 1.899 116.447 114.554 -0.010 0.000 2.933 116 T HA 0.193 4.544 4.350 0.001 0.000 0.305 116 T C -2.576 172.026 174.700 -0.163 0.000 1.092 116 T CA -1.106 60.916 62.100 -0.130 0.000 1.008 116 T CB 2.431 71.165 68.868 -0.224 0.000 1.102 116 T HN -0.119 nan 8.240 nan 0.000 0.469 117 P HA 0.150 nan 4.420 nan 0.000 0.255 117 P C -0.221 176.902 177.300 -0.295 0.000 1.357 117 P CA 0.102 63.035 63.100 -0.277 0.000 0.839 117 P CB 0.114 31.638 31.700 -0.294 0.000 1.356 118 H N -0.966 118.073 119.070 -0.052 0.000 2.693 118 H HA 0.378 4.934 4.556 0.001 0.000 0.348 118 H C 1.285 176.598 175.328 -0.026 0.000 1.222 118 H CA -0.795 55.227 56.048 -0.042 0.000 1.270 118 H CB 1.606 31.325 29.762 -0.071 0.000 1.798 118 H HN -0.171 nan 8.280 nan 0.000 0.592 119 I N -0.979 119.688 120.570 0.162 0.000 3.445 119 I HA 0.063 4.233 4.170 0.001 0.000 0.288 119 I C -0.101 176.097 176.117 0.136 0.000 1.198 119 I CA 0.355 61.716 61.300 0.102 0.000 1.417 119 I CB 0.802 38.848 38.000 0.075 0.000 1.205 119 I HN 0.327 nan 8.210 nan 0.000 0.448 120 Y N 2.467 122.758 120.300 -0.015 0.000 2.346 120 Y HA 0.606 5.157 4.550 0.001 0.000 0.332 120 Y C -1.272 174.587 175.900 -0.068 0.000 0.985 120 Y CA -1.066 57.013 58.100 -0.036 0.000 1.112 120 Y CB 1.373 39.816 38.460 -0.028 0.000 1.170 120 Y HN -0.188 nan 8.280 nan 0.000 0.447 121 L N 5.347 126.665 121.223 0.159 0.000 2.370 121 L HA 0.915 5.255 4.340 0.001 0.000 0.266 121 L C -0.868 175.970 176.870 -0.053 0.000 1.002 121 L CA -0.924 53.888 54.840 -0.047 0.000 0.818 121 L CB 2.139 44.170 42.059 -0.046 0.000 1.325 121 L HN 0.699 nan 8.230 nan 0.000 0.418 122 A N 1.854 124.612 122.820 -0.103 0.000 2.515 122 A HA 0.859 5.179 4.320 0.001 0.000 0.298 122 A C -0.573 177.055 177.584 0.073 0.000 1.059 122 A CA -0.432 51.555 52.037 -0.084 0.000 0.698 122 A CB 0.987 19.935 19.000 -0.086 0.000 1.289 122 A HN 0.615 nan 8.150 nan 0.000 0.404 123 F N -0.778 119.166 119.950 -0.010 0.000 1.897 123 F HA -0.384 4.143 4.527 0.000 0.000 0.219 123 F C 2.183 177.988 175.800 0.008 0.000 0.336 123 F CA 2.049 60.048 58.000 -0.002 0.000 0.735 123 F CB -1.064 37.925 39.000 -0.019 0.000 2.719 123 F HN 0.763 nan 8.300 nan 0.000 0.502 124 Q N 0.924 120.864 119.800 0.234 0.000 2.096 124 Q HA -0.081 4.259 4.340 0.001 0.000 0.208 124 Q C 2.189 178.248 176.000 0.098 0.000 0.993 124 Q CA 2.503 58.382 55.803 0.125 0.000 0.862 124 Q CB -1.156 27.635 28.738 0.088 0.000 0.915 124 Q HN 0.714 nan 8.270 nan 0.000 0.416 125 G N -0.585 108.269 108.800 0.089 0.000 2.462 125 G HA2 -0.178 3.782 3.960 0.001 0.000 0.220 125 G HA3 -0.178 3.782 3.960 0.001 0.000 0.220 125 G C 1.386 176.347 174.900 0.102 0.000 1.121 125 G CA 1.003 46.147 45.100 0.074 0.000 0.758 125 G HN 0.544 nan 8.290 nan 0.000 0.559 126 A N -0.364 122.512 122.820 0.094 0.000 1.930 126 A HA 0.073 4.394 4.320 0.001 0.000 0.215 126 A C 2.358 180.032 177.584 0.150 0.000 1.176 126 A CA 1.358 53.473 52.037 0.131 0.000 0.632 126 A CB -0.204 18.834 19.000 0.062 0.000 0.819 126 A HN 0.288 nan 8.150 nan 0.000 0.445 127 Q N 0.239 120.095 119.800 0.093 0.000 2.119 127 Q HA -0.162 4.178 4.340 0.001 0.000 0.201 127 Q C 1.353 177.398 176.000 0.075 0.000 0.972 127 Q CA 1.557 57.401 55.803 0.068 0.000 0.847 127 Q CB -0.398 28.371 28.738 0.051 0.000 0.903 127 Q HN 0.603 nan 8.270 nan 0.000 0.433 128 D N 0.210 120.669 120.400 0.097 0.000 2.104 128 D HA -0.165 4.476 4.640 0.001 0.000 0.194 128 D C 1.630 178.010 176.300 0.134 0.000 0.994 128 D CA 0.832 54.891 54.000 0.098 0.000 0.830 128 D CB -0.515 40.347 40.800 0.103 0.000 0.959 128 D HN 0.217 nan 8.370 nan 0.000 0.452 129 F N 1.302 121.264 119.950 0.020 0.000 2.134 129 F HA -0.182 4.346 4.527 0.001 0.000 0.299 129 F C 2.233 178.042 175.800 0.015 0.000 1.097 129 F CA 1.543 59.556 58.000 0.022 0.000 1.264 129 F CB 0.044 39.063 39.000 0.032 0.000 1.001 129 F HN -0.056 nan 8.300 nan 0.000 0.479 130 A N 0.488 123.252 122.820 -0.092 0.000 1.883 130 A HA -0.279 4.041 4.320 0.001 0.000 0.217 130 A C 2.099 179.589 177.584 -0.157 0.000 1.186 130 A CA 2.093 54.024 52.037 -0.177 0.000 0.624 130 A CB -0.914 18.057 19.000 -0.049 0.000 0.822 130 A HN 0.477 nan 8.150 nan 0.000 0.444 131 K N -0.312 120.043 120.400 -0.076 0.000 2.001 131 K HA -0.250 4.070 4.320 0.001 0.000 0.214 131 K C 2.301 178.853 176.600 -0.080 0.000 1.050 131 K CA 2.109 58.362 56.287 -0.056 0.000 0.934 131 K CB -0.379 32.112 32.500 -0.016 0.000 0.718 131 K HN 0.520 nan 8.250 nan 0.000 0.443 132 Q N -0.285 119.468 119.800 -0.079 0.000 2.197 132 Q HA -0.215 4.125 4.340 0.001 0.000 0.207 132 Q C 1.568 177.483 176.000 -0.141 0.000 0.984 132 Q CA 1.646 57.404 55.803 -0.074 0.000 0.869 132 Q CB 0.088 28.822 28.738 -0.006 0.000 0.906 132 Q HN 0.511 nan 8.270 nan 0.000 0.426 133 Q N -1.450 118.193 119.800 -0.263 0.000 2.392 133 Q HA 0.074 4.414 4.340 0.001 0.000 0.203 133 Q C 0.864 176.766 176.000 -0.164 0.000 0.917 133 Q CA 0.742 56.388 55.803 -0.261 0.000 0.939 133 Q CB 0.796 29.267 28.738 -0.445 0.000 1.063 133 Q HN 0.579 nan 8.270 nan 0.000 0.516 134 G N 2.005 110.727 108.800 -0.130 0.000 2.221 134 G HA2 -0.278 3.683 3.960 0.001 0.000 0.265 134 G HA3 -0.278 3.683 3.960 0.001 0.000 0.265 134 G C 0.474 175.324 174.900 -0.082 0.000 1.041 134 G CA 0.451 45.499 45.100 -0.088 0.000 0.807 134 G HN 0.330 nan 8.290 nan 0.000 0.502 135 V N -2.917 116.938 119.914 -0.099 0.000 3.051 135 V HA 0.522 4.643 4.120 0.001 0.000 0.306 135 V C 0.759 176.820 176.094 -0.055 0.000 1.083 135 V CA -0.724 61.530 62.300 -0.076 0.000 1.104 135 V CB 0.975 32.750 31.823 -0.080 0.000 1.027 135 V HN 0.386 nan 8.190 nan 0.000 0.483 136 E N 2.402 122.576 120.200 -0.043 0.000 2.328 136 E HA 0.269 4.619 4.350 0.001 0.000 0.265 136 E C 0.424 177.003 176.600 -0.035 0.000 1.057 136 E CA 0.247 56.623 56.400 -0.039 0.000 0.916 136 E CB 0.453 30.133 29.700 -0.033 0.000 0.993 136 E HN 0.991 nan 8.360 nan 0.000 0.446 137 T N -0.603 113.927 114.554 -0.039 0.000 2.936 137 T HA 0.682 5.032 4.350 0.001 0.000 0.282 137 T C -0.146 174.526 174.700 -0.047 0.000 1.003 137 T CA -0.833 61.247 62.100 -0.032 0.000 1.005 137 T CB 1.711 70.563 68.868 -0.027 0.000 1.097 137 T HN 0.220 nan 8.240 nan 0.000 0.532 138 V N 0.516 120.407 119.914 -0.038 0.000 3.098 138 V HA 0.327 4.448 4.120 0.001 0.000 0.294 138 V C -1.340 174.741 176.094 -0.021 0.000 1.351 138 V CA -1.004 61.255 62.300 -0.068 0.000 0.999 138 V CB 2.180 33.947 31.823 -0.094 0.000 1.104 138 V HN 1.212 nan 8.190 nan 0.000 0.438 139 D N 2.551 122.936 120.400 -0.025 0.000 2.525 139 D HA 0.019 4.660 4.640 0.001 0.000 0.235 139 D C 1.243 177.575 176.300 0.054 0.000 1.137 139 D CA 1.308 55.316 54.000 0.014 0.000 0.868 139 D CB 1.791 42.599 40.800 0.013 0.000 1.180 139 D HN 0.524 nan 8.370 nan 0.000 0.465 140 S N 1.934 117.659 115.700 0.042 0.000 2.370 140 S HA -0.174 4.297 4.470 0.001 0.000 0.226 140 S C 1.986 176.618 174.600 0.053 0.000 1.033 140 S CA 1.547 59.774 58.200 0.045 0.000 1.011 140 S CB -0.061 63.158 63.200 0.031 0.000 0.852 140 S HN 0.593 nan 8.310 nan 0.000 0.457 141 S N 0.221 115.951 115.700 0.050 0.000 2.402 141 S HA -0.197 4.273 4.470 0.001 0.000 0.233 141 S C 1.682 176.313 174.600 0.052 0.000 1.030 141 S CA 1.139 59.364 58.200 0.041 0.000 1.003 141 S CB -0.693 62.529 63.200 0.037 0.000 0.813 141 S HN 0.657 nan 8.310 nan 0.000 0.477 142 H N 0.943 120.005 119.070 -0.015 0.000 2.489 142 H HA 0.052 4.609 4.556 0.001 0.000 0.293 142 H C 1.523 176.836 175.328 -0.024 0.000 1.066 142 H CA 0.953 56.989 56.048 -0.019 0.000 1.305 142 H CB -0.051 29.701 29.762 -0.017 0.000 1.386 142 H HN 0.363 nan 8.280 nan 0.000 0.551 143 L N 0.725 121.947 121.223 -0.002 0.000 2.509 143 L HA 0.121 4.462 4.340 0.001 0.000 0.222 143 L C 0.568 177.395 176.870 -0.071 0.000 1.123 143 L CA 0.125 54.940 54.840 -0.042 0.000 0.856 143 L CB 0.303 42.367 42.059 0.008 0.000 0.985 143 L HN 0.085 nan 8.230 nan 0.000 0.456 144 I N 0.916 121.445 120.570 -0.068 0.000 2.312 144 I HA 0.096 4.266 4.170 0.001 0.000 0.291 144 I C 0.654 176.722 176.117 -0.082 0.000 1.031 144 I CA -0.225 61.040 61.300 -0.057 0.000 1.293 144 I CB 1.327 39.309 38.000 -0.030 0.000 1.403 144 I HN 0.077 nan 8.210 nan 0.000 0.484 145 T N 2.519 117.022 114.554 -0.084 0.000 2.928 145 T HA 0.478 4.828 4.350 0.001 0.000 0.284 145 T C 1.182 175.847 174.700 -0.058 0.000 1.008 145 T CA -0.345 61.700 62.100 -0.092 0.000 1.057 145 T CB 2.009 70.806 68.868 -0.118 0.000 1.018 145 T HN 0.606 nan 8.240 nan 0.000 0.493 146 A N 1.246 124.035 122.820 -0.051 0.000 1.903 146 A HA -0.181 4.140 4.320 0.001 0.000 0.219 146 A C 2.239 179.811 177.584 -0.020 0.000 1.191 146 A CA 2.297 54.316 52.037 -0.030 0.000 0.638 146 A CB -1.323 17.663 19.000 -0.023 0.000 0.823 146 A HN 1.084 nan 8.150 nan 0.000 0.451 147 E N -0.145 120.043 120.200 -0.019 0.000 2.070 147 E HA -0.270 4.080 4.350 0.001 0.000 0.197 147 E C 1.804 178.399 176.600 -0.009 0.000 1.004 147 E CA 1.693 58.091 56.400 -0.003 0.000 0.805 147 E CB -0.187 29.520 29.700 0.012 0.000 0.744 147 E HN 0.611 nan 8.360 nan 0.000 0.451 148 N N 0.022 118.708 118.700 -0.023 0.000 2.188 148 N HA -0.130 4.611 4.740 0.001 0.000 0.184 148 N C 1.924 177.424 175.510 -0.017 0.000 1.018 148 N CA 1.334 54.370 53.050 -0.024 0.000 0.858 148 N CB -0.221 38.246 38.487 -0.033 0.000 0.989 148 N HN 0.101 nan 8.380 nan 0.000 0.426 149 V N 1.822 121.727 119.914 -0.016 0.000 2.287 149 V HA -0.227 3.894 4.120 0.001 0.000 0.248 149 V C 2.086 178.177 176.094 -0.005 0.000 1.053 149 V CA 1.639 63.933 62.300 -0.010 0.000 1.027 149 V CB -0.554 31.263 31.823 -0.010 0.000 0.646 149 V HN 0.316 nan 8.190 nan 0.000 0.447 150 E N -0.103 120.095 120.200 -0.004 0.000 2.058 150 E HA -0.228 4.122 4.350 0.001 0.000 0.194 150 E C 2.478 179.080 176.600 0.003 0.000 0.997 150 E CA 1.365 57.765 56.400 0.001 0.000 0.801 150 E CB -0.239 29.464 29.700 0.005 0.000 0.746 150 E HN 0.530 nan 8.360 nan 0.000 0.450 151 R N 0.381 120.882 120.500 0.001 0.000 2.094 151 R HA -0.198 4.142 4.340 0.001 0.000 0.239 151 R C 2.534 178.833 176.300 -0.002 0.000 1.137 151 R CA 1.295 57.395 56.100 -0.000 0.000 0.943 151 R CB -0.648 29.647 30.300 -0.008 0.000 0.850 151 R HN 0.131 nan 8.270 nan 0.000 0.433 152 L N 1.947 123.168 121.223 -0.004 0.000 1.990 152 L HA -0.268 4.072 4.340 0.001 0.000 0.213 152 L C 2.434 179.304 176.870 0.000 0.000 1.072 152 L CA 1.938 56.776 54.840 -0.003 0.000 0.755 152 L CB -0.540 41.517 42.059 -0.003 0.000 0.889 152 L HN 0.073 nan 8.230 nan 0.000 0.432 153 K N -0.134 120.267 120.400 0.001 0.000 2.044 153 K HA -0.215 4.105 4.320 0.001 0.000 0.210 153 K C 2.056 178.658 176.600 0.003 0.000 1.049 153 K CA 2.399 58.687 56.287 0.002 0.000 0.927 153 K CB -0.517 31.985 32.500 0.002 0.000 0.713 153 K HN 0.509 nan 8.250 nan 0.000 0.443 154 L N 0.329 121.554 121.223 0.004 0.000 2.156 154 L HA -0.076 4.264 4.340 0.001 0.000 0.208 154 L C 2.744 179.616 176.870 0.004 0.000 1.095 154 L CA 1.032 55.875 54.840 0.005 0.000 0.770 154 L CB -0.518 41.545 42.059 0.007 0.000 0.914 154 L HN 0.175 nan 8.230 nan 0.000 0.439 155 A N 0.366 123.188 122.820 0.003 0.000 1.898 155 A HA -0.120 4.201 4.320 0.001 0.000 0.216 155 A C 2.275 179.861 177.584 0.003 0.000 1.181 155 A CA 1.313 53.351 52.037 0.003 0.000 0.620 155 A CB -0.550 18.451 19.000 0.001 0.000 0.819 155 A HN 0.310 nan 8.150 nan 0.000 0.442 156 I N 0.273 120.845 120.570 0.003 0.000 2.252 156 I HA -0.272 3.898 4.170 0.001 0.000 0.245 156 I C 2.683 178.801 176.117 0.003 0.000 1.102 156 I CA 1.776 63.078 61.300 0.003 0.000 1.385 156 I CB -0.315 37.686 38.000 0.003 0.000 1.064 156 I HN 0.674 nan 8.210 nan 0.000 0.414 157 E N 1.573 121.774 120.200 0.003 0.000 2.106 157 E HA -0.180 4.170 4.350 0.001 0.000 0.192 157 E C 2.038 178.640 176.600 0.003 0.000 0.984 157 E CA 1.231 57.633 56.400 0.003 0.000 0.806 157 E CB -0.297 29.405 29.700 0.003 0.000 0.750 157 E HN 0.401 nan 8.360 nan 0.000 0.458 158 A N 1.274 124.096 122.820 0.004 0.000 2.206 158 A HA -0.069 4.252 4.320 0.001 0.000 0.211 158 A C 0.581 178.167 177.584 0.003 0.000 1.158 158 A CA 0.328 52.367 52.037 0.004 0.000 0.761 158 A CB -0.524 18.479 19.000 0.004 0.000 0.801 158 A HN 0.379 nan 8.150 nan 0.000 0.473 159 N N -0.376 118.325 118.700 0.003 0.000 2.688 159 N HA -0.152 4.588 4.740 0.001 0.000 0.258 159 N C -0.357 175.155 175.510 0.003 0.000 1.016 159 N CA 0.870 53.921 53.050 0.003 0.000 0.747 159 N CB -0.548 37.941 38.487 0.003 0.000 0.895 159 N HN 0.620 nan 8.380 nan 0.000 0.543 160 R N -0.177 120.325 120.500 0.003 0.000 2.670 160 R HA 0.545 4.885 4.340 0.001 0.000 0.289 160 R C -0.534 175.768 176.300 0.003 0.000 0.965 160 R CA -0.638 55.465 56.100 0.004 0.000 0.899 160 R CB 1.990 32.292 30.300 0.004 0.000 1.173 160 R HN -0.071 nan 8.270 nan 0.000 0.456 161 V N 4.110 124.026 119.914 0.004 0.000 2.318 161 V HA 0.251 4.372 4.120 0.001 0.000 0.271 161 V C -0.449 175.646 176.094 0.001 0.000 1.030 161 V CA -0.359 61.943 62.300 0.003 0.000 0.844 161 V CB 1.343 33.169 31.823 0.006 0.000 1.015 161 V HN 0.716 nan 8.190 nan 0.000 0.460 162 Q N 3.077 122.876 119.800 -0.002 0.000 2.309 162 Q HA 0.588 4.928 4.340 0.001 0.000 0.264 162 Q C -0.752 175.240 176.000 -0.013 0.000 1.008 162 Q CA -0.752 55.048 55.803 -0.004 0.000 0.853 162 Q CB 2.790 31.526 28.738 -0.002 0.000 1.314 162 Q HN 0.568 nan 8.270 nan 0.000 0.448 163 V N 2.720 122.628 119.914 -0.010 0.000 2.715 163 V HA -0.096 4.024 4.120 0.001 0.000 0.299 163 V C 0.997 177.058 176.094 -0.054 0.000 1.054 163 V CA 0.212 62.497 62.300 -0.025 0.000 1.077 163 V CB 0.652 32.475 31.823 0.001 0.000 0.972 163 V HN 0.945 nan 8.190 nan 0.000 0.484 164 D N 2.522 122.839 120.400 -0.138 0.000 2.157 164 D HA -0.262 4.379 4.640 0.001 0.000 0.191 164 D C 0.395 176.578 176.300 -0.195 0.000 1.004 164 D CA 1.710 55.568 54.000 -0.237 0.000 0.854 164 D CB -0.445 40.096 40.800 -0.431 0.000 0.936 164 D HN 0.531 nan 8.370 nan 0.000 0.446 165 Y N 0.306 120.620 120.300 0.023 0.000 2.535 165 Y HA 0.560 5.111 4.550 0.000 0.000 0.349 165 Y C 0.737 176.634 175.900 -0.004 0.000 0.992 165 Y CA -0.849 57.259 58.100 0.013 0.000 1.248 165 Y CB 0.542 39.010 38.460 0.012 0.000 1.124 165 Y HN 0.093 nan 8.280 nan 0.000 0.520 166 S N 0.000 115.782 115.700 0.137 0.000 2.498 166 S HA 0.000 4.470 4.470 0.001 0.000 0.327 166 S CA 0.000 58.239 58.200 0.066 0.000 1.107 166 S CB 0.000 63.223 63.200 0.039 0.000 0.593 166 S HN 0.000 nan 8.310 nan 0.000 0.517