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 2vim_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRVLATAADL EKLINENKGR LIVVDFFAQW CGPCRNIAPK VEALAKEIPE DATA SEQUENCE VEFAKVDVDQ NEEAAAKYSV TAMPTFVFIK DGKEVDRFSG ANETKLRETI DATA SEQUENCE TRHK 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.296 176.300 -0.007 0.000 1.140 1 M CA 0.000 55.303 55.300 0.006 0.000 0.988 1 M CB 0.000 32.573 32.600 -0.045 0.000 1.302 2 R N 0.765 121.265 120.500 -0.000 0.000 2.458 2 R HA 0.385 4.816 4.340 0.151 0.000 0.303 2 R C -0.398 175.885 176.300 -0.029 0.000 1.013 2 R CA 0.348 56.438 56.100 -0.016 0.000 1.026 2 R CB 0.403 30.690 30.300 -0.022 0.000 0.948 2 R HN 0.314 nan 8.270 nan 0.000 0.417 3 V N 7.163 127.065 119.914 -0.020 0.000 2.488 3 V HA 0.157 4.367 4.120 0.151 0.000 0.277 3 V C 0.225 176.301 176.094 -0.030 0.000 1.046 3 V CA -0.282 62.011 62.300 -0.012 0.000 0.986 3 V CB 0.904 32.733 31.823 0.010 0.000 0.989 3 V HN 0.584 nan 8.190 nan 0.000 0.475 4 L N 4.858 126.048 121.223 -0.055 0.000 2.276 4 L HA 0.486 4.916 4.340 0.151 0.000 0.286 4 L C 1.153 177.993 176.870 -0.049 0.000 1.024 4 L CA -0.291 54.510 54.840 -0.065 0.000 0.826 4 L CB 1.217 43.209 42.059 -0.112 0.000 1.211 4 L HN 0.747 nan 8.230 nan 0.000 0.422 5 A N 2.164 124.967 122.820 -0.028 0.000 2.021 5 A HA 0.106 4.516 4.320 0.151 0.000 0.216 5 A C 1.023 178.600 177.584 -0.011 0.000 1.163 5 A CA 1.213 53.239 52.037 -0.018 0.000 0.676 5 A CB -0.068 18.927 19.000 -0.010 0.000 0.818 5 A HN 0.671 nan 8.150 nan 0.000 0.453 6 T N -6.006 108.545 114.554 -0.005 0.000 2.865 6 T HA 0.642 5.082 4.350 0.151 0.000 0.294 6 T C 0.914 175.629 174.700 0.025 0.000 1.119 6 T CA -0.040 62.067 62.100 0.011 0.000 1.007 6 T CB 1.432 70.308 68.868 0.012 0.000 1.225 6 T HN 0.507 nan 8.240 nan 0.000 0.515 7 A N 0.727 123.576 122.820 0.049 0.000 1.940 7 A HA 0.221 4.632 4.320 0.151 0.000 0.219 7 A C 2.545 180.165 177.584 0.060 0.000 1.176 7 A CA 2.060 54.146 52.037 0.081 0.000 0.631 7 A CB -1.524 17.534 19.000 0.097 0.000 0.814 7 A HN 1.371 nan 8.150 nan 0.000 0.446 8 A N 0.127 122.969 122.820 0.037 0.000 1.908 8 A HA -0.227 4.184 4.320 0.151 0.000 0.218 8 A C 1.766 179.361 177.584 0.018 0.000 1.181 8 A CA 1.971 54.024 52.037 0.027 0.000 0.627 8 A CB -0.618 18.392 19.000 0.018 0.000 0.818 8 A HN 0.466 nan 8.150 nan 0.000 0.445 9 D N -0.549 119.857 120.400 0.009 0.000 2.149 9 D HA -0.135 4.595 4.640 0.151 0.000 0.198 9 D C 1.808 178.102 176.300 -0.010 0.000 0.990 9 D CA 1.247 55.244 54.000 -0.004 0.000 0.839 9 D CB -0.367 40.424 40.800 -0.015 0.000 0.948 9 D HN 0.354 nan 8.370 nan 0.000 0.460 10 L N 1.424 122.644 121.223 -0.005 0.000 2.017 10 L HA -0.118 4.312 4.340 0.151 0.000 0.208 10 L C 1.940 178.820 176.870 0.017 0.000 1.073 10 L CA 1.745 56.578 54.840 -0.011 0.000 0.745 10 L CB -0.598 41.462 42.059 0.001 0.000 0.894 10 L HN -0.040 nan 8.230 nan 0.000 0.432 11 E N -0.402 119.824 120.200 0.042 0.000 2.130 11 E HA -0.281 4.159 4.350 0.151 0.000 0.196 11 E C 2.147 178.760 176.600 0.021 0.000 0.998 11 E CA 1.605 58.030 56.400 0.042 0.000 0.806 11 E CB -0.061 29.664 29.700 0.042 0.000 0.738 11 E HN 0.544 nan 8.360 nan 0.000 0.459 12 K N 0.437 120.844 120.400 0.012 0.000 2.001 12 K HA -0.153 4.257 4.320 0.151 0.000 0.208 12 K C 2.275 178.875 176.600 -0.001 0.000 1.048 12 K CA 0.824 57.114 56.287 0.005 0.000 0.932 12 K CB -0.292 32.209 32.500 0.002 0.000 0.715 12 K HN 0.020 nan 8.250 nan 0.000 0.437 13 L N 1.812 123.029 121.223 -0.010 0.000 2.081 13 L HA -0.198 4.233 4.340 0.151 0.000 0.212 13 L C 1.908 178.768 176.870 -0.016 0.000 1.080 13 L CA 1.575 56.404 54.840 -0.020 0.000 0.754 13 L CB -0.248 41.788 42.059 -0.039 0.000 0.893 13 L HN 0.184 nan 8.230 nan 0.000 0.433 14 I N -0.336 120.228 120.570 -0.010 0.000 2.179 14 I HA -0.304 3.956 4.170 0.151 0.000 0.242 14 I C 2.044 178.163 176.117 0.005 0.000 1.088 14 I CA 1.344 62.644 61.300 -0.001 0.000 1.357 14 I CB -0.577 37.434 38.000 0.018 0.000 1.051 14 I HN 0.369 nan 8.210 nan 0.000 0.409 15 N N 0.722 119.426 118.700 0.008 0.000 2.223 15 N HA -0.231 4.600 4.740 0.151 0.000 0.185 15 N C 1.644 177.157 175.510 0.005 0.000 1.016 15 N CA 1.167 54.221 53.050 0.008 0.000 0.863 15 N CB -0.349 38.143 38.487 0.009 0.000 0.983 15 N HN 0.509 nan 8.380 nan 0.000 0.429 16 E N 0.135 120.336 120.200 0.002 0.000 2.489 16 E HA 0.014 4.454 4.350 0.151 0.000 0.193 16 E C -0.313 176.288 176.600 0.000 0.000 1.057 16 E CA 0.220 56.620 56.400 0.001 0.000 0.866 16 E CB 0.128 29.828 29.700 -0.000 0.000 0.916 16 E HN 0.195 nan 8.360 nan 0.000 0.500 17 N N 1.567 120.266 118.700 -0.001 0.000 2.598 17 N HA -0.001 4.829 4.740 0.151 0.000 0.295 17 N C 0.649 176.159 175.510 0.001 0.000 1.729 17 N CA -0.106 52.942 53.050 -0.002 0.000 0.877 17 N CB 0.927 39.407 38.487 -0.012 0.000 1.405 17 N HN 0.097 nan 8.380 nan 0.000 0.491 18 K N 0.372 120.775 120.400 0.005 0.000 2.015 18 K HA -0.143 4.267 4.320 0.151 0.000 0.216 18 K C 1.623 178.230 176.600 0.012 0.000 1.052 18 K CA 1.948 58.241 56.287 0.009 0.000 0.937 18 K CB -1.081 31.425 32.500 0.011 0.000 0.719 18 K HN 0.154 nan 8.250 nan 0.000 0.446 19 G N 1.074 109.882 108.800 0.013 0.000 2.880 19 G HA2 -0.072 3.979 3.960 0.151 0.000 0.209 19 G HA3 -0.072 3.979 3.960 0.151 0.000 0.209 19 G C 0.625 175.536 174.900 0.019 0.000 1.157 19 G CA -0.413 44.698 45.100 0.018 0.000 0.779 19 G HN 0.257 nan 8.290 nan 0.000 0.539 20 R N 0.148 120.654 120.500 0.011 0.000 2.410 20 R HA 0.407 4.837 4.340 0.151 0.000 0.288 20 R C -0.569 175.731 176.300 -0.001 0.000 1.051 20 R CA -0.801 55.304 56.100 0.007 0.000 1.021 20 R CB 0.763 31.063 30.300 -0.000 0.000 1.032 20 R HN 0.122 nan 8.270 nan 0.000 0.481 21 L N 5.011 126.235 121.223 0.001 0.000 2.416 21 L HA 0.283 4.713 4.340 0.151 0.000 0.272 21 L C -0.697 176.119 176.870 -0.089 0.000 1.161 21 L CA 0.550 55.386 54.840 -0.006 0.000 0.845 21 L CB 0.634 42.720 42.059 0.043 0.000 1.119 21 L HN 0.517 nan 8.230 nan 0.000 0.464 22 I N 5.496 126.000 120.570 -0.109 0.000 2.378 22 I HA 0.340 4.600 4.170 0.151 0.000 0.291 22 I C -0.818 175.115 176.117 -0.308 0.000 0.992 22 I CA -0.834 60.346 61.300 -0.200 0.000 1.154 22 I CB 1.798 39.712 38.000 -0.142 0.000 1.315 22 I HN 0.258 nan 8.210 nan 0.000 0.448 23 V N 7.303 126.922 119.914 -0.492 0.000 2.357 23 V HA 0.317 4.528 4.120 0.151 0.000 0.284 23 V C -0.074 175.768 176.094 -0.420 0.000 1.018 23 V CA -0.649 61.274 62.300 -0.629 0.000 0.841 23 V CB 1.717 33.086 31.823 -0.757 0.000 0.991 23 V HN 0.385 nan 8.190 nan 0.000 0.437 24 V N 3.711 123.368 119.914 -0.429 0.000 2.347 24 V HA 0.367 4.577 4.120 0.151 0.000 0.280 24 V C -0.188 175.676 176.094 -0.382 0.000 1.021 24 V CA -0.530 61.521 62.300 -0.415 0.000 0.847 24 V CB 1.729 33.222 31.823 -0.549 0.000 0.990 24 V HN 0.869 nan 8.190 nan 0.000 0.444 25 D N 4.572 124.766 120.400 -0.343 0.000 2.428 25 D HA 0.294 5.024 4.640 0.151 0.000 0.221 25 D C -0.653 175.430 176.300 -0.363 0.000 1.123 25 D CA -0.332 53.415 54.000 -0.421 0.000 0.869 25 D CB 0.378 41.057 40.800 -0.202 0.000 1.032 25 D HN 0.279 nan 8.370 nan 0.000 0.506 26 F N 4.981 124.732 119.950 -0.332 0.000 2.424 26 F HA 0.335 4.950 4.527 0.147 0.000 0.356 26 F C 0.305 175.997 175.800 -0.180 0.000 1.110 26 F CA -0.578 57.295 58.000 -0.212 0.000 1.161 26 F CB 0.325 39.184 39.000 -0.235 0.000 1.115 26 F HN 0.216 nan 8.300 nan 0.000 0.507 27 F N 1.366 121.218 119.950 -0.165 0.000 2.692 27 F HA 0.951 5.561 4.527 0.139 0.000 0.320 27 F C -1.391 174.240 175.800 -0.281 0.000 1.123 27 F CA -1.764 56.087 58.000 -0.248 0.000 0.961 27 F CB 1.044 39.891 39.000 -0.255 0.000 1.383 27 F HN 0.442 nan 8.300 nan 0.000 0.483 28 A N 0.754 123.281 122.820 -0.488 0.000 2.454 28 A HA 0.511 4.922 4.320 0.151 0.000 0.302 28 A C 0.095 177.373 177.584 -0.510 0.000 1.079 28 A CA -0.749 50.794 52.037 -0.824 0.000 0.731 28 A CB 1.684 19.775 19.000 -1.514 0.000 1.299 28 A HN 0.819 nan 8.150 nan 0.000 0.413 29 Q N 1.035 120.614 119.800 -0.369 0.000 2.224 29 Q HA -0.118 4.312 4.340 0.151 0.000 0.203 29 Q C 1.114 177.091 176.000 -0.037 0.000 0.970 29 Q CA 1.613 57.391 55.803 -0.041 0.000 0.865 29 Q CB -0.046 28.733 28.738 0.068 0.000 0.922 29 Q HN 0.991 nan 8.270 nan 0.000 0.445 30 W N -0.640 120.691 121.300 0.052 0.000 3.290 30 W HA 0.302 5.055 4.660 0.155 0.000 0.287 30 W C 0.238 176.785 176.519 0.046 0.000 1.288 30 W CA -0.910 56.458 57.345 0.039 0.000 1.725 30 W CB -0.517 28.954 29.460 0.018 0.000 1.103 30 W HN -0.072 nan 8.180 nan 0.000 0.670 31 C N 3.575 122.707 119.300 -0.280 0.000 2.303 31 C HA 0.583 5.133 4.460 0.151 0.000 0.341 31 C C 2.108 177.085 174.990 -0.022 0.000 1.244 31 C CA 0.558 59.471 59.018 -0.175 0.000 1.765 31 C CB 0.104 27.584 27.740 -0.434 0.000 2.379 31 C HN 0.493 nan 8.230 nan 0.000 0.530 32 G N 6.540 115.377 108.800 0.061 0.000 2.421 32 G HA2 -0.085 3.966 3.960 0.151 0.000 0.216 32 G HA3 -0.085 3.966 3.960 0.151 0.000 0.216 32 G C -0.687 174.236 174.900 0.039 0.000 1.171 32 G CA 0.983 46.117 45.100 0.056 0.000 0.775 32 G HN 0.637 nan 8.290 nan 0.000 0.543 33 P HA -0.056 nan 4.420 nan 0.000 0.216 33 P C 1.876 179.202 177.300 0.044 0.000 1.150 33 P CA 1.022 64.155 63.100 0.055 0.000 0.837 33 P CB -0.135 31.608 31.700 0.072 0.000 0.786 34 C N -0.898 118.406 119.300 0.006 0.000 2.429 34 C HA -0.084 4.466 4.460 0.151 0.000 0.277 34 C C 2.655 177.625 174.990 -0.033 0.000 1.262 34 C CA 0.773 59.784 59.018 -0.012 0.000 1.733 34 C CB -1.535 26.198 27.740 -0.012 0.000 2.010 34 C HN 0.266 nan 8.230 nan 0.000 0.483 35 R N 0.864 121.351 120.500 -0.022 0.000 2.090 35 R HA -0.071 4.360 4.340 0.151 0.000 0.228 35 R C 1.839 178.128 176.300 -0.019 0.000 1.110 35 R CA 1.359 57.440 56.100 -0.032 0.000 0.973 35 R CB -0.487 29.809 30.300 -0.006 0.000 0.869 35 R HN 0.681 nan 8.270 nan 0.000 0.440 36 N N 0.730 119.434 118.700 0.007 0.000 2.084 36 N HA -0.140 4.691 4.740 0.151 0.000 0.190 36 N C 1.770 177.293 175.510 0.022 0.000 1.030 36 N CA 0.913 53.974 53.050 0.018 0.000 0.849 36 N CB -0.012 38.495 38.487 0.035 0.000 1.012 36 N HN 0.115 nan 8.380 nan 0.000 0.423 37 I N 0.440 121.038 120.570 0.046 0.000 3.251 37 I HA -0.000 4.260 4.170 0.151 0.000 0.277 37 I C 1.984 178.124 176.117 0.038 0.000 1.268 37 I CA 0.056 61.400 61.300 0.073 0.000 1.449 37 I CB 0.040 38.144 38.000 0.172 0.000 1.083 37 I HN 0.076 nan 8.210 nan 0.000 0.464 38 A N 2.050 124.857 122.820 -0.020 0.000 1.892 38 A HA -0.154 4.256 4.320 0.151 0.000 0.218 38 A C -0.117 177.419 177.584 -0.079 0.000 1.188 38 A CA 2.031 54.016 52.037 -0.087 0.000 0.631 38 A CB -2.118 16.782 19.000 -0.167 0.000 0.822 38 A HN 0.351 nan 8.150 nan 0.000 0.447 39 P HA -0.101 nan 4.420 nan 0.000 0.218 39 P C 1.052 178.312 177.300 -0.067 0.000 1.149 39 P CA 1.393 64.454 63.100 -0.066 0.000 0.817 39 P CB -0.020 31.652 31.700 -0.048 0.000 0.785 40 K N -0.529 119.844 120.400 -0.045 0.000 2.057 40 K HA -0.075 4.335 4.320 0.151 0.000 0.207 40 K C 1.913 178.465 176.600 -0.080 0.000 1.049 40 K CA 1.117 57.377 56.287 -0.046 0.000 0.931 40 K CB -1.303 31.190 32.500 -0.012 0.000 0.714 40 K HN -0.030 nan 8.250 nan 0.000 0.440 41 V N 1.219 121.096 119.914 -0.061 0.000 2.358 41 V HA -0.228 3.982 4.120 0.151 0.000 0.246 41 V C 1.862 177.796 176.094 -0.266 0.000 1.047 41 V CA 1.752 63.991 62.300 -0.101 0.000 1.035 41 V CB -0.466 31.390 31.823 0.055 0.000 0.658 41 V HN 0.337 nan 8.190 nan 0.000 0.452 42 E N 0.684 120.767 120.200 -0.195 0.000 2.085 42 E HA -0.213 4.227 4.350 0.151 0.000 0.194 42 E C 2.346 178.808 176.600 -0.230 0.000 0.994 42 E CA 1.404 57.677 56.400 -0.212 0.000 0.801 42 E CB -0.362 29.252 29.700 -0.143 0.000 0.743 42 E HN 0.610 nan 8.360 nan 0.000 0.453 43 A N 1.134 123.846 122.820 -0.179 0.000 1.898 43 A HA -0.149 4.261 4.320 0.151 0.000 0.216 43 A C 2.201 179.669 177.584 -0.193 0.000 1.181 43 A CA 0.992 52.939 52.037 -0.149 0.000 0.620 43 A CB -0.645 18.296 19.000 -0.099 0.000 0.819 43 A HN 0.132 nan 8.150 nan 0.000 0.442 44 L N -0.647 120.424 121.223 -0.254 0.000 2.042 44 L HA -0.242 4.188 4.340 0.151 0.000 0.210 44 L C 3.097 179.644 176.870 -0.539 0.000 1.076 44 L CA 1.112 55.770 54.840 -0.304 0.000 0.749 44 L CB -0.487 41.414 42.059 -0.263 0.000 0.893 44 L HN 0.453 nan 8.230 nan 0.000 0.432 45 A N -0.049 122.236 122.820 -0.892 0.000 1.940 45 A HA -0.241 4.170 4.320 0.151 0.000 0.219 45 A C 2.306 179.731 177.584 -0.264 0.000 1.176 45 A CA 1.843 53.363 52.037 -0.862 0.000 0.631 45 A CB -0.333 18.279 19.000 -0.648 0.000 0.814 45 A HN 0.378 nan 8.150 nan 0.000 0.446 46 K N -0.892 119.387 120.400 -0.202 0.000 2.167 46 K HA -0.075 4.335 4.320 0.151 0.000 0.203 46 K C 2.006 178.572 176.600 -0.056 0.000 1.052 46 K CA 1.156 57.386 56.287 -0.095 0.000 0.956 46 K CB -0.066 32.383 32.500 -0.086 0.000 0.735 46 K HN 0.657 nan 8.250 nan 0.000 0.451 47 E N 0.804 120.963 120.200 -0.069 0.000 2.268 47 E HA -0.079 4.361 4.350 0.151 0.000 0.195 47 E C 0.059 176.670 176.600 0.019 0.000 0.995 47 E CA 0.680 57.065 56.400 -0.025 0.000 0.836 47 E CB 0.329 30.010 29.700 -0.032 0.000 0.763 47 E HN 0.203 nan 8.360 nan 0.000 0.491 48 I N 1.233 121.835 120.570 0.053 0.000 2.871 48 I HA 0.168 4.428 4.170 0.151 0.000 0.284 48 I C -2.091 174.133 176.117 0.179 0.000 1.390 48 I CA -1.354 60.029 61.300 0.138 0.000 0.958 48 I CB 1.657 39.795 38.000 0.229 0.000 1.618 48 I HN -0.106 nan 8.210 nan 0.000 0.595 49 P HA -0.076 nan 4.420 nan 0.000 0.234 49 P C 0.683 178.042 177.300 0.099 0.000 1.167 49 P CA 1.041 64.202 63.100 0.101 0.000 0.763 49 P CB 0.246 31.978 31.700 0.054 0.000 0.835 50 E N -0.760 119.497 120.200 0.094 0.000 2.482 50 E HA 0.048 4.489 4.350 0.151 0.000 0.196 50 E C 0.512 177.149 176.600 0.061 0.000 1.047 50 E CA 0.305 56.745 56.400 0.067 0.000 0.869 50 E CB -0.207 29.527 29.700 0.057 0.000 0.836 50 E HN 0.098 nan 8.360 nan 0.000 0.520 51 V N 1.761 121.731 119.914 0.093 0.000 2.555 51 V HA 0.173 4.384 4.120 0.151 0.000 0.302 51 V C -0.132 175.950 176.094 -0.020 0.000 1.038 51 V CA -0.997 61.294 62.300 -0.015 0.000 0.887 51 V CB 2.046 33.822 31.823 -0.078 0.000 0.991 51 V HN 0.012 nan 8.190 nan 0.000 0.434 52 E N 3.226 123.348 120.200 -0.131 0.000 2.200 52 E HA 0.419 4.860 4.350 0.151 0.000 0.283 52 E C -1.271 175.177 176.600 -0.253 0.000 1.015 52 E CA -0.061 56.293 56.400 -0.077 0.000 0.819 52 E CB 1.357 31.020 29.700 -0.063 0.000 1.081 52 E HN 0.415 nan 8.360 nan 0.000 0.397 53 F N 1.180 121.104 119.950 -0.044 0.000 2.458 53 F HA 0.570 5.186 4.527 0.148 0.000 0.336 53 F C 0.469 176.215 175.800 -0.090 0.000 1.114 53 F CA -0.655 57.305 58.000 -0.066 0.000 0.987 53 F CB 1.742 40.715 39.000 -0.044 0.000 1.130 53 F HN 0.381 nan 8.300 nan 0.000 0.458 54 A N 3.511 126.336 122.820 0.008 0.000 2.515 54 A HA 0.873 5.283 4.320 0.151 0.000 0.296 54 A C -1.338 176.172 177.584 -0.124 0.000 1.094 54 A CA -0.956 51.039 52.037 -0.070 0.000 0.718 54 A CB 1.924 20.840 19.000 -0.140 0.000 1.307 54 A HN 0.717 nan 8.150 nan 0.000 0.408 55 K N 0.253 120.583 120.400 -0.116 0.000 2.371 55 K HA 0.761 5.171 4.320 0.151 0.000 0.251 55 K C -1.709 174.839 176.600 -0.087 0.000 0.934 55 K CA -0.720 55.515 56.287 -0.086 0.000 0.798 55 K CB 2.278 34.761 32.500 -0.028 0.000 1.204 55 K HN 0.272 nan 8.250 nan 0.000 0.427 56 V N 2.248 122.047 119.914 -0.192 0.000 2.407 56 V HA 0.105 4.315 4.120 0.151 0.000 0.291 56 V C -0.883 175.004 176.094 -0.345 0.000 1.018 56 V CA -0.706 61.425 62.300 -0.281 0.000 0.842 56 V CB 1.445 32.903 31.823 -0.608 0.000 0.996 56 V HN 0.877 nan 8.190 nan 0.000 0.426 57 D N 4.061 124.173 120.400 -0.481 0.000 2.336 57 D HA 0.078 4.809 4.640 0.151 0.000 0.249 57 D C 1.212 177.261 176.300 -0.418 0.000 1.213 57 D CA -0.121 53.330 54.000 -0.915 0.000 0.870 57 D CB 1.916 42.340 40.800 -0.627 0.000 1.076 57 D HN 0.422 nan 8.370 nan 0.000 0.483 58 V N 1.689 121.388 119.914 -0.358 0.000 2.720 58 V HA -0.137 4.073 4.120 0.151 0.000 0.256 58 V C 1.134 177.195 176.094 -0.054 0.000 1.082 58 V CA 1.360 63.597 62.300 -0.106 0.000 1.101 58 V CB -0.197 31.598 31.823 -0.046 0.000 0.693 58 V HN 0.325 nan 8.190 nan 0.000 0.479 59 D N -0.413 119.941 120.400 -0.077 0.000 2.249 59 D HA -0.071 4.659 4.640 0.151 0.000 0.205 59 D C 2.147 178.437 176.300 -0.016 0.000 0.962 59 D CA 1.221 55.227 54.000 0.010 0.000 0.860 59 D CB -0.043 40.806 40.800 0.082 0.000 0.955 59 D HN 0.566 nan 8.370 nan 0.000 0.505 60 Q N 0.594 120.357 119.800 -0.061 0.000 2.134 60 Q HA -0.053 4.378 4.340 0.151 0.000 0.195 60 Q C 0.442 176.426 176.000 -0.028 0.000 0.958 60 Q CA 0.703 56.481 55.803 -0.042 0.000 0.840 60 Q CB 0.134 28.836 28.738 -0.059 0.000 0.918 60 Q HN 0.005 nan 8.270 nan 0.000 0.467 61 N N 1.771 120.448 118.700 -0.038 0.000 3.234 61 N HA 0.069 4.899 4.740 0.151 0.000 0.272 61 N C 0.007 175.533 175.510 0.026 0.000 1.254 61 N CA 0.050 53.096 53.050 -0.005 0.000 1.087 61 N CB 0.476 38.953 38.487 -0.016 0.000 1.356 61 N HN 0.211 nan 8.380 nan 0.000 0.511 62 E N 0.223 120.436 120.200 0.021 0.000 2.150 62 E HA -0.194 4.246 4.350 0.151 0.000 0.193 62 E C 1.068 177.695 176.600 0.044 0.000 0.985 62 E CA 0.730 57.148 56.400 0.030 0.000 0.814 62 E CB 0.303 30.015 29.700 0.019 0.000 0.752 62 E HN 0.640 nan 8.360 nan 0.000 0.466 63 E N 0.856 121.084 120.200 0.046 0.000 2.051 63 E HA -0.209 4.232 4.350 0.151 0.000 0.192 63 E C 2.046 178.705 176.600 0.099 0.000 0.991 63 E CA 1.063 57.496 56.400 0.054 0.000 0.799 63 E CB -0.039 29.688 29.700 0.045 0.000 0.748 63 E HN 0.209 nan 8.360 nan 0.000 0.449 64 A N 1.090 123.998 122.820 0.148 0.000 1.930 64 A HA -0.031 4.380 4.320 0.151 0.000 0.217 64 A C 2.366 180.148 177.584 0.331 0.000 1.175 64 A CA 1.620 53.828 52.037 0.284 0.000 0.627 64 A CB -0.644 18.522 19.000 0.276 0.000 0.815 64 A HN 0.409 nan 8.150 nan 0.000 0.443 65 A N -0.047 122.905 122.820 0.219 0.000 1.902 65 A HA 0.167 4.578 4.320 0.151 0.000 0.217 65 A C 2.492 180.053 177.584 -0.039 0.000 1.181 65 A CA 2.038 54.090 52.037 0.026 0.000 0.623 65 A CB -0.971 18.051 19.000 0.037 0.000 0.818 65 A HN 1.011 nan 8.150 nan 0.000 0.443 66 A N -0.168 122.659 122.820 0.012 0.000 1.902 66 A HA -0.142 4.269 4.320 0.151 0.000 0.217 66 A C 2.081 179.645 177.584 -0.033 0.000 1.181 66 A CA 1.709 53.736 52.037 -0.015 0.000 0.623 66 A CB -0.415 18.584 19.000 -0.002 0.000 0.818 66 A HN 0.524 nan 8.150 nan 0.000 0.443 67 K N -1.843 118.559 120.400 0.003 0.000 2.283 67 K HA -0.100 4.310 4.320 0.151 0.000 0.202 67 K C 0.658 177.081 176.600 -0.296 0.000 1.048 67 K CA 1.259 57.488 56.287 -0.096 0.000 0.948 67 K CB -0.180 32.300 32.500 -0.033 0.000 0.742 67 K HN 0.677 nan 8.250 nan 0.000 0.458 68 Y N 0.231 120.456 120.300 -0.126 0.000 2.555 68 Y HA 0.122 4.752 4.550 0.133 0.000 0.259 68 Y C 0.306 176.063 175.900 -0.239 0.000 1.179 68 Y CA -0.326 57.654 58.100 -0.200 0.000 1.230 68 Y CB 0.647 38.916 38.460 -0.319 0.000 1.146 68 Y HN -0.140 nan 8.280 nan 0.000 0.526 69 S N 0.248 115.884 115.700 -0.107 0.000 3.614 69 S HA -0.140 4.420 4.470 0.151 0.000 0.360 69 S C -0.120 174.403 174.600 -0.129 0.000 1.023 69 S CA 0.285 58.426 58.200 -0.098 0.000 1.114 69 S CB -1.724 61.432 63.200 -0.073 0.000 0.907 69 S HN 0.132 nan 8.310 nan 0.000 0.470 70 V N 1.949 121.737 119.914 -0.210 0.000 2.406 70 V HA 0.418 4.629 4.120 0.151 0.000 0.272 70 V C 1.450 177.461 176.094 -0.138 0.000 1.043 70 V CA 0.661 62.799 62.300 -0.270 0.000 0.915 70 V CB 1.395 32.861 31.823 -0.596 0.000 0.988 70 V HN 0.773 nan 8.190 nan 0.000 0.466 71 T N 1.505 116.009 114.554 -0.083 0.000 2.989 71 T HA 0.386 4.826 4.350 0.151 0.000 0.250 71 T C 0.655 175.358 174.700 0.005 0.000 0.981 71 T CA 0.539 62.625 62.100 -0.023 0.000 0.980 71 T CB 0.435 69.299 68.868 -0.007 0.000 1.133 71 T HN 0.712 nan 8.240 nan 0.000 0.489 72 A N 3.066 125.880 122.820 -0.009 0.000 2.306 72 A HA 0.765 5.176 4.320 0.151 0.000 0.314 72 A C -0.159 177.418 177.584 -0.013 0.000 1.164 72 A CA -0.789 51.259 52.037 0.019 0.000 0.822 72 A CB 0.316 19.337 19.000 0.036 0.000 1.130 72 A HN 0.375 nan 8.150 nan 0.000 0.496 73 M N 3.969 123.564 119.600 -0.008 0.000 2.243 73 M HA 0.390 4.960 4.480 0.151 0.000 0.324 73 M C -2.732 173.544 176.300 -0.040 0.000 1.031 73 M CA -2.898 52.358 55.300 -0.073 0.000 0.949 73 M CB 1.077 33.572 32.600 -0.175 0.000 1.615 73 M HN 0.395 nan 8.290 nan 0.000 0.430 74 P HA 0.360 nan 4.420 nan 0.000 0.281 74 P C -0.739 176.432 177.300 -0.215 0.000 1.249 74 P CA -0.163 62.821 63.100 -0.193 0.000 0.810 74 P CB 1.024 32.533 31.700 -0.318 0.000 1.008 75 T N 2.239 116.619 114.554 -0.291 0.000 2.824 75 T HA 0.507 4.948 4.350 0.151 0.000 0.282 75 T C -0.689 173.761 174.700 -0.418 0.000 0.993 75 T CA -0.042 61.909 62.100 -0.248 0.000 0.967 75 T CB 0.135 68.910 68.868 -0.156 0.000 0.960 75 T HN 0.104 nan 8.240 nan 0.000 0.441 76 F N 2.407 122.172 119.950 -0.309 0.000 2.411 76 F HA 0.571 5.147 4.527 0.081 0.000 0.352 76 F C 0.107 175.734 175.800 -0.290 0.000 1.123 76 F CA -0.833 56.932 58.000 -0.391 0.000 1.044 76 F CB 1.258 39.880 39.000 -0.629 0.000 1.135 76 F HN 0.162 nan 8.300 nan 0.000 0.461 77 V N 4.540 124.371 119.914 -0.137 0.000 2.513 77 V HA 0.429 4.639 4.120 0.151 0.000 0.299 77 V C -0.671 175.241 176.094 -0.303 0.000 1.035 77 V CA -0.994 61.285 62.300 -0.036 0.000 0.889 77 V CB 1.730 33.585 31.823 0.054 0.000 0.988 77 V HN 0.451 nan 8.190 nan 0.000 0.440 78 F N 4.881 124.828 119.950 -0.006 0.000 2.467 78 F HA 0.686 5.248 4.527 0.059 0.000 0.336 78 F C 0.024 175.772 175.800 -0.087 0.000 1.123 78 F CA -0.474 57.485 58.000 -0.067 0.000 0.964 78 F CB 1.542 40.480 39.000 -0.103 0.000 1.136 78 F HN 0.202 nan 8.300 nan 0.000 0.447 79 I N 3.380 123.965 120.570 0.024 0.000 2.533 79 I HA 0.455 4.716 4.170 0.151 0.000 0.290 79 I C -0.836 175.287 176.117 0.010 0.000 1.056 79 I CA -0.784 60.527 61.300 0.018 0.000 1.057 79 I CB 2.384 40.385 38.000 0.001 0.000 1.240 79 I HN 0.498 nan 8.210 nan 0.000 0.423 80 K N 4.153 124.565 120.400 0.019 0.000 2.501 80 K HA 0.289 4.699 4.320 0.151 0.000 0.252 80 K C -0.751 175.865 176.600 0.026 0.000 0.934 80 K CA -0.449 55.852 56.287 0.022 0.000 0.797 80 K CB 1.328 33.849 32.500 0.035 0.000 1.270 80 K HN 0.555 nan 8.250 nan 0.000 0.431 81 D N 3.032 123.446 120.400 0.023 0.000 2.708 81 D HA -0.169 4.561 4.640 0.151 0.000 0.236 81 D C 0.592 176.908 176.300 0.027 0.000 1.146 81 D CA 2.186 56.200 54.000 0.024 0.000 0.662 81 D CB -1.059 39.757 40.800 0.026 0.000 1.059 81 D HN 1.012 nan 8.370 nan 0.000 0.428 82 G N -0.479 108.339 108.800 0.031 0.000 2.175 82 G HA2 -0.372 3.679 3.960 0.151 0.000 0.265 82 G HA3 -0.372 3.679 3.960 0.151 0.000 0.265 82 G C 0.249 175.182 174.900 0.055 0.000 0.979 82 G CA 0.995 46.121 45.100 0.043 0.000 0.663 82 G HN 0.614 nan 8.290 nan 0.000 0.533 83 K N 0.142 120.573 120.400 0.051 0.000 2.259 83 K HA 0.517 4.927 4.320 0.151 0.000 0.252 83 K C -0.186 176.455 176.600 0.069 0.000 0.936 83 K CA -0.819 55.501 56.287 0.055 0.000 0.810 83 K CB 2.170 34.693 32.500 0.038 0.000 1.143 83 K HN 0.249 nan 8.250 nan 0.000 0.427 84 E N 2.196 122.453 120.200 0.095 0.000 2.257 84 E HA 0.024 4.464 4.350 0.151 0.000 0.278 84 E C 0.456 177.087 176.600 0.051 0.000 1.049 84 E CA -0.375 56.093 56.400 0.112 0.000 0.876 84 E CB 0.688 30.489 29.700 0.168 0.000 1.035 84 E HN 0.529 nan 8.360 nan 0.000 0.419 85 V N 0.810 120.720 119.914 -0.006 0.000 3.644 85 V HA 0.344 4.554 4.120 0.151 0.000 0.267 85 V C 0.246 176.228 176.094 -0.186 0.000 1.277 85 V CA 0.155 62.381 62.300 -0.124 0.000 1.096 85 V CB 0.387 32.049 31.823 -0.268 0.000 0.828 85 V HN 0.601 nan 8.190 nan 0.000 0.446 86 D N 0.131 120.510 120.400 -0.036 0.000 2.742 86 D HA 0.469 5.200 4.640 0.151 0.000 0.262 86 D C -1.210 175.272 176.300 0.303 0.000 1.240 86 D CA -0.363 53.674 54.000 0.063 0.000 0.752 86 D CB 2.695 43.416 40.800 -0.131 0.000 1.290 86 D HN 0.588 nan 8.370 nan 0.000 0.420 87 R N 0.001 120.692 120.500 0.318 0.000 2.664 87 R HA 0.722 5.152 4.340 0.151 0.000 0.266 87 R C -1.541 175.005 176.300 0.411 0.000 1.046 87 R CA -0.880 55.445 56.100 0.375 0.000 0.885 87 R CB 1.184 31.613 30.300 0.215 0.000 1.254 87 R HN 0.314 nan 8.270 nan 0.000 0.465 88 F N -1.547 118.606 119.950 0.339 0.000 2.741 88 F HA 0.749 5.392 4.527 0.193 0.000 0.313 88 F C -1.407 174.566 175.800 0.289 0.000 1.153 88 F CA -0.980 57.169 58.000 0.249 0.000 0.931 88 F CB 1.640 40.766 39.000 0.210 0.000 1.335 88 F HN 0.655 nan 8.300 nan 0.000 0.460 89 S N 0.361 116.298 115.700 0.395 0.000 2.607 89 S HA 0.908 5.468 4.470 0.151 0.000 0.303 89 S C -0.437 174.421 174.600 0.431 0.000 1.086 89 S CA 0.125 58.478 58.200 0.255 0.000 0.995 89 S CB 1.243 64.530 63.200 0.145 0.000 1.084 89 S HN 2.468 nan 8.310 nan 0.000 0.507 90 G N 0.817 109.814 108.800 0.328 0.000 2.576 90 G HA2 0.378 4.428 3.960 0.151 0.000 0.686 90 G HA3 0.378 4.428 3.960 0.151 0.000 0.686 90 G C -0.206 174.956 174.900 0.436 0.000 1.242 90 G CA -0.352 44.944 45.100 0.327 0.000 0.819 90 G HN 1.512 nan 8.290 nan 0.000 0.655 91 A N 1.134 124.133 122.820 0.298 0.000 3.026 91 A HA 0.521 4.932 4.320 0.151 0.000 0.272 91 A C 0.655 178.374 177.584 0.224 0.000 1.782 91 A CA 0.213 52.420 52.037 0.284 0.000 1.451 91 A CB -0.369 18.736 19.000 0.176 0.000 1.081 91 A HN 1.027 nan 8.150 nan 0.000 0.611 92 N N 1.303 120.172 118.700 0.282 0.000 2.626 92 N HA 0.092 4.923 4.740 0.151 0.000 0.242 92 N C 0.589 176.131 175.510 0.053 0.000 1.005 92 N CA -0.248 52.883 53.050 0.135 0.000 0.905 92 N CB 0.991 39.540 38.487 0.103 0.000 1.128 92 N HN 0.648 nan 8.380 nan 0.000 0.512 93 E N 1.654 121.869 120.200 0.026 0.000 2.072 93 E HA -0.122 4.319 4.350 0.151 0.000 0.191 93 E C 0.617 177.188 176.600 -0.048 0.000 0.985 93 E CA 1.332 57.728 56.400 -0.006 0.000 0.801 93 E CB 0.393 30.093 29.700 0.001 0.000 0.750 93 E HN 0.545 nan 8.360 nan 0.000 0.452 94 T N 0.811 115.327 114.554 -0.064 0.000 2.684 94 T HA -0.187 4.254 4.350 0.151 0.000 0.267 94 T C 1.812 176.416 174.700 -0.159 0.000 1.036 94 T CA 1.732 63.779 62.100 -0.088 0.000 1.148 94 T CB -0.200 68.622 68.868 -0.078 0.000 0.863 94 T HN 0.036 nan 8.240 nan 0.000 0.436 95 K N 0.920 121.160 120.400 -0.266 0.000 2.057 95 K HA -0.025 4.385 4.320 0.151 0.000 0.207 95 K C 2.029 178.328 176.600 -0.502 0.000 1.049 95 K CA 0.873 56.845 56.287 -0.524 0.000 0.931 95 K CB -0.768 31.180 32.500 -0.919 0.000 0.714 95 K HN 0.178 nan 8.250 nan 0.000 0.440 96 L N 1.161 122.240 121.223 -0.241 0.000 2.012 96 L HA -0.149 4.281 4.340 0.151 0.000 0.210 96 L C 2.004 178.917 176.870 0.070 0.000 1.073 96 L CA 1.813 56.709 54.840 0.094 0.000 0.748 96 L CB -0.476 41.568 42.059 -0.024 0.000 0.891 96 L HN 0.146 nan 8.230 nan 0.000 0.431 97 R N -0.534 119.965 120.500 -0.002 0.000 2.081 97 R HA -0.153 4.278 4.340 0.151 0.000 0.235 97 R C 2.134 178.421 176.300 -0.022 0.000 1.131 97 R CA 1.703 57.810 56.100 0.012 0.000 0.960 97 R CB -0.385 29.909 30.300 -0.011 0.000 0.856 97 R HN 0.540 nan 8.270 nan 0.000 0.436 98 E N -0.449 119.701 120.200 -0.084 0.000 2.150 98 E HA -0.107 4.334 4.350 0.151 0.000 0.193 98 E C 1.692 178.213 176.600 -0.132 0.000 0.985 98 E CA 1.430 57.764 56.400 -0.108 0.000 0.814 98 E CB 0.100 29.712 29.700 -0.146 0.000 0.752 98 E HN 0.288 nan 8.360 nan 0.000 0.466 99 T N 0.836 115.297 114.554 -0.155 0.000 2.896 99 T HA 0.006 4.446 4.350 0.151 0.000 0.263 99 T C 1.938 176.528 174.700 -0.183 0.000 1.050 99 T CA 0.457 62.398 62.100 -0.265 0.000 1.140 99 T CB -0.014 68.567 68.868 -0.478 0.000 0.877 99 T HN 0.071 nan 8.240 nan 0.000 0.457 100 I N 1.474 122.051 120.570 0.012 0.000 2.226 100 I HA -0.176 4.084 4.170 0.151 0.000 0.245 100 I C 2.674 178.827 176.117 0.060 0.000 1.100 100 I CA 1.109 62.500 61.300 0.150 0.000 1.374 100 I CB -0.580 37.568 38.000 0.246 0.000 1.057 100 I HN 0.224 nan 8.210 nan 0.000 0.413 101 T N 0.208 114.765 114.554 0.005 0.000 2.720 101 T HA -0.245 4.195 4.350 0.151 0.000 0.268 101 T C 1.996 176.644 174.700 -0.086 0.000 1.037 101 T CA 1.384 63.468 62.100 -0.027 0.000 1.144 101 T CB -0.333 68.514 68.868 -0.036 0.000 0.864 101 T HN 0.320 nan 8.240 nan 0.000 0.444 102 R N 0.114 120.506 120.500 -0.179 0.000 2.096 102 R HA -0.121 4.309 4.340 0.151 0.000 0.235 102 R C 1.821 177.857 176.300 -0.440 0.000 1.127 102 R CA 1.451 57.335 56.100 -0.359 0.000 0.968 102 R CB -0.073 29.912 30.300 -0.525 0.000 0.861 102 R HN 0.513 nan 8.270 nan 0.000 0.440 103 H N -0.178 118.863 119.070 -0.048 0.000 2.827 103 H HA 0.091 4.737 4.556 0.151 0.000 0.269 103 H C 0.128 175.465 175.328 0.015 0.000 1.031 103 H CA 0.008 56.047 56.048 -0.014 0.000 1.202 103 H CB 0.411 30.170 29.762 -0.005 0.000 1.511 103 H HN 0.276 nan 8.280 nan 0.000 0.517 104 K N 0.000 120.461 120.400 0.101 0.000 2.780 104 K HA 0.000 4.410 4.320 0.151 0.000 0.191 104 K CA 0.000 56.333 56.287 0.076 0.000 0.838 104 K CB 0.000 32.540 32.500 0.066 0.000 1.064 104 K HN 0.000 nan 8.250 nan 0.000 0.543