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 4hvp_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIRIGGQLK EALLDTGADD TVLEEMNLPG KWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIPVEIXGHK AIGTVLVGPT PVNIIGRNLL TQIGXTLNF 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.316 177.300 0.027 0.000 1.155 1 P CA 0.000 63.126 63.100 0.043 0.000 0.800 1 P CB 0.000 31.729 31.700 0.048 0.000 0.726 2 Q N 0.843 120.660 119.800 0.028 0.000 2.337 2 Q HA 0.569 4.909 4.340 -0.001 0.000 0.260 2 Q C -1.480 174.539 176.000 0.032 0.000 0.982 2 Q CA -0.542 55.277 55.803 0.025 0.000 0.734 2 Q CB 0.886 29.642 28.738 0.029 0.000 1.272 2 Q HN 0.337 nan 8.270 nan 0.000 0.461 3 I N 3.432 124.017 120.570 0.025 0.000 2.315 3 I HA 0.232 4.402 4.170 -0.001 0.000 0.291 3 I C 0.708 176.837 176.117 0.020 0.000 1.006 3 I CA -0.066 61.251 61.300 0.028 0.000 1.265 3 I CB 1.658 39.668 38.000 0.018 0.000 1.387 3 I HN 0.583 nan 8.210 nan 0.000 0.475 4 T N 3.454 118.034 114.554 0.043 0.000 2.849 4 T HA 0.383 4.733 4.350 -0.001 0.000 0.284 4 T C 0.399 175.069 174.700 -0.050 0.000 1.004 4 T CA -0.527 61.579 62.100 0.009 0.000 1.021 4 T CB 0.946 69.895 68.868 0.134 0.000 1.013 4 T HN 0.307 nan 8.240 nan 0.000 0.527 5 L N 0.584 121.682 121.223 -0.209 0.000 2.965 5 L HA 0.408 4.748 4.340 -0.001 0.000 0.254 5 L C 1.130 177.883 176.870 -0.195 0.000 1.220 5 L CA -0.352 54.381 54.840 -0.178 0.000 1.023 5 L CB -0.703 41.247 42.059 -0.181 0.000 1.355 5 L HN 0.780 nan 8.230 nan 0.000 0.545 6 W N -0.545 120.754 121.300 -0.002 0.000 2.350 6 W HA -0.108 4.551 4.660 -0.003 0.000 0.289 6 W C 1.619 178.135 176.519 -0.005 0.000 1.215 6 W CA 0.500 57.843 57.345 -0.004 0.000 1.236 6 W CB 0.138 29.597 29.460 -0.002 0.000 1.130 6 W HN 0.132 nan 8.180 nan 0.000 0.541 7 Q N -0.714 119.187 119.800 0.169 0.000 2.552 7 Q HA 0.372 4.712 4.340 -0.001 0.000 0.289 7 Q C -0.534 175.495 176.000 0.048 0.000 1.097 7 Q CA -1.203 54.661 55.803 0.103 0.000 0.812 7 Q CB 1.114 29.910 28.738 0.097 0.000 1.460 7 Q HN -0.059 nan 8.270 nan 0.000 0.452 8 R N 1.882 122.402 120.500 0.032 0.000 2.522 8 R HA 0.155 4.494 4.340 -0.001 0.000 0.284 8 R C -1.800 174.508 176.300 0.015 0.000 1.032 8 R CA -0.980 55.128 56.100 0.013 0.000 1.049 8 R CB 0.023 30.330 30.300 0.011 0.000 0.956 8 R HN 0.314 nan 8.270 nan 0.000 0.422 9 P HA 0.014 nan 4.420 nan 0.000 0.268 9 P C -0.900 176.405 177.300 0.009 0.000 1.485 9 P CA -0.036 63.070 63.100 0.009 0.000 1.102 9 P CB 0.416 32.116 31.700 -0.001 0.000 1.501 10 L N 4.838 126.069 121.223 0.013 0.000 2.275 10 L HA 0.412 4.752 4.340 -0.001 0.000 0.288 10 L C 0.456 177.334 176.870 0.014 0.000 1.046 10 L CA -0.510 54.336 54.840 0.011 0.000 0.805 10 L CB 1.537 43.603 42.059 0.012 0.000 1.193 10 L HN 0.116 nan 8.230 nan 0.000 0.426 11 V N 2.450 122.371 119.914 0.012 0.000 3.126 11 V HA 0.587 4.706 4.120 -0.001 0.000 0.314 11 V C -0.152 175.950 176.094 0.014 0.000 1.138 11 V CA -0.556 61.754 62.300 0.016 0.000 1.034 11 V CB 2.908 34.741 31.823 0.017 0.000 1.075 11 V HN 0.831 nan 8.190 nan 0.000 0.442 12 T N 4.433 118.997 114.554 0.016 0.000 2.767 12 T HA 0.661 5.011 4.350 -0.001 0.000 0.284 12 T C -0.301 174.408 174.700 0.015 0.000 0.973 12 T CA -0.046 62.061 62.100 0.012 0.000 0.996 12 T CB 0.627 69.500 68.868 0.010 0.000 0.927 12 T HN 0.601 nan 8.240 nan 0.000 0.456 13 I N -0.024 120.552 120.570 0.010 0.000 3.170 13 I HA 0.834 5.003 4.170 -0.001 0.000 0.312 13 I C -0.516 175.604 176.117 0.004 0.000 1.085 13 I CA -1.494 59.812 61.300 0.011 0.000 0.999 13 I CB 2.061 40.066 38.000 0.008 0.000 1.233 13 I HN 0.345 nan 8.210 nan 0.000 0.467 14 R N 2.864 123.365 120.500 0.003 0.000 2.532 14 R HA 0.704 5.043 4.340 -0.001 0.000 0.297 14 R C -2.255 174.041 176.300 -0.007 0.000 0.984 14 R CA -0.508 55.590 56.100 -0.003 0.000 0.884 14 R CB 1.628 31.927 30.300 -0.003 0.000 1.182 14 R HN 0.809 nan 8.270 nan 0.000 0.442 15 I N 3.034 123.594 120.570 -0.017 0.000 2.619 15 I HA 0.504 4.673 4.170 -0.001 0.000 0.292 15 I C 0.908 177.004 176.117 -0.035 0.000 1.100 15 I CA 0.078 61.361 61.300 -0.027 0.000 1.043 15 I CB 2.050 40.024 38.000 -0.044 0.000 1.239 15 I HN 0.934 nan 8.210 nan 0.000 0.420 16 G N 3.897 112.673 108.800 -0.039 0.000 2.611 16 G HA2 -0.181 3.778 3.960 -0.001 0.000 0.301 16 G HA3 -0.181 3.778 3.960 -0.001 0.000 0.301 16 G C 0.746 175.631 174.900 -0.025 0.000 1.233 16 G CA 0.343 45.419 45.100 -0.038 0.000 0.993 16 G HN 1.301 nan 8.290 nan 0.000 0.553 17 G N -0.194 108.592 108.800 -0.023 0.000 3.277 17 G HA2 0.456 4.416 3.960 -0.001 0.000 0.243 17 G HA3 0.456 4.416 3.960 -0.001 0.000 0.243 17 G C 0.553 175.444 174.900 -0.014 0.000 1.107 17 G CA 0.700 45.791 45.100 -0.016 0.000 0.771 17 G HN 0.660 nan 8.290 nan 0.000 0.544 18 Q N 0.423 120.212 119.800 -0.018 0.000 2.235 18 Q HA 0.476 4.815 4.340 -0.001 0.000 0.250 18 Q C -1.201 174.791 176.000 -0.013 0.000 0.909 18 Q CA -0.460 55.333 55.803 -0.017 0.000 0.910 18 Q CB 2.527 31.250 28.738 -0.024 0.000 1.223 18 Q HN 0.016 nan 8.270 nan 0.000 0.432 19 L N 2.407 123.624 121.223 -0.010 0.000 2.296 19 L HA 0.457 4.797 4.340 -0.001 0.000 0.286 19 L C -0.195 176.670 176.870 -0.007 0.000 1.023 19 L CA 0.116 54.952 54.840 -0.006 0.000 0.812 19 L CB 1.326 43.383 42.059 -0.004 0.000 1.223 19 L HN 0.479 nan 8.230 nan 0.000 0.421 20 K N 1.463 121.860 120.400 -0.006 0.000 2.512 20 K HA 0.488 4.807 4.320 -0.001 0.000 0.263 20 K C -1.144 175.455 176.600 -0.002 0.000 0.966 20 K CA -0.810 55.473 56.287 -0.006 0.000 0.851 20 K CB 2.229 34.722 32.500 -0.011 0.000 1.395 20 K HN 0.420 nan 8.250 nan 0.000 0.440 21 E N 1.042 121.240 120.200 -0.002 0.000 2.146 21 E HA 0.505 4.854 4.350 -0.001 0.000 0.282 21 E C -1.269 175.330 176.600 -0.001 0.000 0.989 21 E CA -0.518 55.883 56.400 0.001 0.000 0.799 21 E CB 1.673 31.374 29.700 0.002 0.000 1.088 21 E HN 0.546 nan 8.360 nan 0.000 0.397 22 A N 3.365 126.186 122.820 0.001 0.000 2.454 22 A HA 0.524 4.843 4.320 -0.001 0.000 0.302 22 A C -1.373 176.211 177.584 -0.000 0.000 1.079 22 A CA -0.749 51.287 52.037 -0.001 0.000 0.731 22 A CB 1.197 20.196 19.000 -0.002 0.000 1.299 22 A HN 0.527 nan 8.150 nan 0.000 0.413 23 L N 1.553 122.774 121.223 -0.003 0.000 2.276 23 L HA 0.555 4.894 4.340 -0.001 0.000 0.286 23 L C -0.958 175.908 176.870 -0.006 0.000 1.061 23 L CA -0.441 54.397 54.840 -0.004 0.000 0.807 23 L CB 0.743 42.798 42.059 -0.007 0.000 1.177 23 L HN 0.577 nan 8.230 nan 0.000 0.429 24 L N 5.224 126.444 121.223 -0.006 0.000 2.433 24 L HA 0.263 4.602 4.340 -0.001 0.000 0.275 24 L C -0.347 176.516 176.870 -0.012 0.000 1.128 24 L CA 0.622 55.457 54.840 -0.008 0.000 0.875 24 L CB 0.142 42.197 42.059 -0.007 0.000 1.171 24 L HN 0.581 nan 8.230 nan 0.000 0.463 25 D N 1.348 121.740 120.400 -0.013 0.000 2.408 25 D HA 0.138 4.778 4.640 -0.001 0.000 0.261 25 D C 1.106 177.397 176.300 -0.016 0.000 1.190 25 D CA -0.117 53.873 54.000 -0.016 0.000 0.910 25 D CB 1.104 41.893 40.800 -0.018 0.000 1.097 25 D HN 0.622 nan 8.370 nan 0.000 0.522 26 T N -0.364 114.181 114.554 -0.015 0.000 3.077 26 T HA 0.014 4.364 4.350 -0.001 0.000 0.269 26 T C 1.432 176.124 174.700 -0.013 0.000 1.146 26 T CA 0.519 62.613 62.100 -0.011 0.000 1.091 26 T CB 0.072 68.937 68.868 -0.005 0.000 0.892 26 T HN 0.299 nan 8.240 nan 0.000 0.533 27 G N 0.202 108.991 108.800 -0.018 0.000 3.605 27 G HA2 0.583 4.543 3.960 -0.001 0.000 0.277 27 G HA3 0.583 4.543 3.960 -0.001 0.000 0.277 27 G C 0.151 175.036 174.900 -0.025 0.000 1.093 27 G CA -0.113 44.974 45.100 -0.021 0.000 0.821 27 G HN 0.756 nan 8.290 nan 0.000 0.532 28 A N 0.132 122.939 122.820 -0.021 0.000 2.287 28 A HA 0.573 4.893 4.320 -0.001 0.000 0.317 28 A C 0.506 178.081 177.584 -0.015 0.000 1.220 28 A CA -0.499 51.524 52.037 -0.023 0.000 0.835 28 A CB 1.125 20.113 19.000 -0.021 0.000 1.180 28 A HN 0.035 nan 8.150 nan 0.000 0.500 29 D N 0.825 121.216 120.400 -0.014 0.000 2.123 29 D HA -0.032 4.608 4.640 -0.001 0.000 0.200 29 D C 0.081 176.381 176.300 0.000 0.000 0.976 29 D CA 1.511 55.508 54.000 -0.005 0.000 0.831 29 D CB 0.278 41.077 40.800 -0.002 0.000 0.974 29 D HN 0.608 nan 8.370 nan 0.000 0.469 30 D N -0.558 119.842 120.400 -0.000 0.000 2.384 30 D HA 0.280 4.920 4.640 -0.001 0.000 0.250 30 D C -0.298 176.005 176.300 0.005 0.000 1.029 30 D CA -0.202 53.802 54.000 0.008 0.000 0.990 30 D CB 1.530 42.337 40.800 0.013 0.000 1.175 30 D HN -0.237 nan 8.370 nan 0.000 0.532 31 T N 0.406 114.968 114.554 0.013 0.000 2.767 31 T HA 0.432 4.782 4.350 -0.001 0.000 0.284 31 T C -0.603 174.106 174.700 0.014 0.000 0.973 31 T CA -0.540 61.566 62.100 0.011 0.000 0.996 31 T CB 1.074 69.951 68.868 0.015 0.000 0.927 31 T HN 0.144 nan 8.240 nan 0.000 0.456 32 V N 6.485 126.402 119.914 0.005 0.000 2.524 32 V HA 0.651 4.770 4.120 -0.001 0.000 0.297 32 V C -1.425 174.668 176.094 -0.002 0.000 1.035 32 V CA -0.774 61.529 62.300 0.005 0.000 0.867 32 V CB 0.882 32.705 31.823 -0.001 0.000 1.004 32 V HN 0.777 nan 8.190 nan 0.000 0.426 33 L N 5.840 127.063 121.223 -0.000 0.000 2.331 33 L HA 0.640 4.980 4.340 -0.001 0.000 0.275 33 L C 0.399 177.260 176.870 -0.016 0.000 1.022 33 L CA -0.763 54.069 54.840 -0.012 0.000 0.812 33 L CB 1.835 43.882 42.059 -0.020 0.000 1.257 33 L HN 0.790 nan 8.230 nan 0.000 0.435 34 E N 1.240 121.428 120.200 -0.020 0.000 2.383 34 E HA 0.084 4.433 4.350 -0.001 0.000 0.264 34 E C -0.680 175.902 176.600 -0.030 0.000 1.050 34 E CA -0.842 55.545 56.400 -0.022 0.000 0.896 34 E CB 0.556 30.244 29.700 -0.020 0.000 0.982 34 E HN 0.310 nan 8.360 nan 0.000 0.424 35 E N 2.091 122.272 120.200 -0.031 0.000 3.311 35 E HA -0.160 4.190 4.350 -0.001 0.000 0.264 35 E C -0.154 176.421 176.600 -0.042 0.000 0.875 35 E CA 1.227 57.605 56.400 -0.038 0.000 0.969 35 E CB -0.094 29.585 29.700 -0.035 0.000 0.910 35 E HN 0.596 nan 8.360 nan 0.000 0.548 36 M N 1.585 121.153 119.600 -0.054 0.000 2.373 36 M HA 0.300 4.780 4.480 -0.001 0.000 0.290 36 M C -0.938 175.314 176.300 -0.081 0.000 1.143 36 M CA -0.788 54.474 55.300 -0.064 0.000 0.949 36 M CB 1.382 33.937 32.600 -0.074 0.000 1.756 36 M HN -0.127 nan 8.290 nan 0.000 0.494 37 N N 3.270 121.934 118.700 -0.059 0.000 3.127 37 N HA 0.331 5.070 4.740 -0.001 0.000 0.317 37 N C -1.021 174.450 175.510 -0.065 0.000 1.242 37 N CA 0.216 53.243 53.050 -0.038 0.000 1.203 37 N CB -0.551 37.932 38.487 -0.007 0.000 1.462 37 N HN 0.583 nan 8.380 nan 0.000 0.546 38 L N 1.595 122.716 121.223 -0.172 0.000 2.395 38 L HA 0.362 4.702 4.340 -0.001 0.000 0.269 38 L C -1.557 175.297 176.870 -0.026 0.000 1.133 38 L CA -1.551 53.154 54.840 -0.225 0.000 0.812 38 L CB 0.484 42.162 42.059 -0.635 0.000 1.125 38 L HN 0.123 nan 8.230 nan 0.000 0.452 39 P HA 0.453 nan 4.420 nan 0.000 0.278 39 P C -0.263 177.169 177.300 0.221 0.000 1.238 39 P CA -0.003 63.172 63.100 0.124 0.000 0.794 39 P CB 1.500 33.241 31.700 0.068 0.000 0.955 40 G N 0.294 109.255 108.800 0.269 0.000 2.362 40 G HA2 0.178 4.138 3.960 -0.001 0.000 0.656 40 G HA3 0.178 4.138 3.960 -0.001 0.000 0.656 40 G C -1.568 173.498 174.900 0.276 0.000 1.376 40 G CA -0.961 44.308 45.100 0.282 0.000 0.971 40 G HN 0.692 nan 8.290 nan 0.000 0.636 41 K N 0.318 120.775 120.400 0.095 0.000 2.118 41 K HA 0.775 5.095 4.320 -0.001 0.000 0.267 41 K C 0.212 176.729 176.600 -0.139 0.000 0.991 41 K CA -0.681 55.523 56.287 -0.138 0.000 0.916 41 K CB 0.591 32.981 32.500 -0.184 0.000 1.041 41 K HN 0.785 nan 8.250 nan 0.000 0.455 42 W N 2.724 123.841 121.300 -0.305 0.000 3.029 42 W HA 0.548 5.209 4.660 0.002 0.000 0.339 42 W C -1.209 175.164 176.519 -0.243 0.000 1.198 42 W CA -0.972 56.090 57.345 -0.471 0.000 1.148 42 W CB 0.562 29.475 29.460 -0.911 0.000 1.451 42 W HN 0.401 nan 8.180 nan 0.000 0.564 43 K N 1.658 122.129 120.400 0.118 0.000 2.318 43 K HA 0.589 4.909 4.320 -0.001 0.000 0.249 43 K C -2.913 173.875 176.600 0.314 0.000 0.942 43 K CA -1.838 54.508 56.287 0.098 0.000 0.808 43 K CB 2.482 34.984 32.500 0.004 0.000 1.189 43 K HN 0.111 nan 8.250 nan 0.000 0.428 44 P HA 0.324 nan 4.420 nan 0.000 0.282 44 P C -1.208 176.166 177.300 0.125 0.000 1.259 44 P CA -0.401 62.852 63.100 0.255 0.000 0.826 44 P CB 1.285 33.209 31.700 0.373 0.000 1.064 45 K N 0.207 120.660 120.400 0.087 0.000 2.658 45 K HA 0.627 4.946 4.320 -0.001 0.000 0.293 45 K C -1.415 175.233 176.600 0.079 0.000 1.026 45 K CA -0.944 55.388 56.287 0.076 0.000 0.871 45 K CB 1.066 33.611 32.500 0.075 0.000 1.524 45 K HN 0.264 nan 8.250 nan 0.000 0.400 46 M N 2.034 121.700 119.600 0.110 0.000 2.321 46 M HA 0.469 4.949 4.480 -0.001 0.000 0.315 46 M C -1.214 175.244 176.300 0.263 0.000 1.052 46 M CA -0.963 54.450 55.300 0.189 0.000 0.936 46 M CB 1.603 34.309 32.600 0.177 0.000 1.639 46 M HN 0.689 nan 8.290 nan 0.000 0.433 47 I N 0.075 120.768 120.570 0.206 0.000 2.689 47 I HA 1.041 5.210 4.170 -0.001 0.000 0.299 47 I C -0.192 175.765 176.117 -0.267 0.000 1.059 47 I CA -0.435 60.881 61.300 0.026 0.000 1.055 47 I CB 2.071 40.055 38.000 -0.026 0.000 1.243 47 I HN 0.636 nan 8.210 nan 0.000 0.425 48 G N 1.208 109.568 108.800 -0.733 0.000 2.798 48 G HA2 0.905 4.864 3.960 -0.001 0.000 0.286 48 G HA3 0.905 4.864 3.960 -0.001 0.000 0.286 48 G C -0.865 173.713 174.900 -0.537 0.000 1.389 48 G CA -0.483 44.008 45.100 -1.016 0.000 0.894 48 G HN 1.143 nan 8.290 nan 0.000 0.488 49 G N -1.307 107.248 108.800 -0.408 0.000 2.562 49 G HA2 0.419 4.379 3.960 -0.001 0.000 0.190 49 G HA3 0.419 4.379 3.960 -0.001 0.000 0.190 49 G C -1.186 173.627 174.900 -0.145 0.000 1.196 49 G CA -0.641 44.331 45.100 -0.214 0.000 0.986 49 G HN 0.588 nan 8.290 nan 0.000 0.512 50 I N 2.135 122.651 120.570 -0.091 0.000 2.710 50 I HA 0.380 4.549 4.170 -0.001 0.000 0.286 50 I C 1.799 177.886 176.117 -0.050 0.000 1.181 50 I CA 1.721 62.987 61.300 -0.057 0.000 1.430 50 I CB 0.075 38.051 38.000 -0.040 0.000 1.367 50 I HN 1.716 nan 8.210 nan 0.000 0.577 51 G N 3.920 112.705 108.800 -0.026 0.000 2.317 51 G HA2 -0.049 3.911 3.960 -0.001 0.000 0.227 51 G HA3 -0.049 3.911 3.960 -0.001 0.000 0.227 51 G C 0.544 175.453 174.900 0.016 0.000 1.042 51 G CA 0.097 45.193 45.100 -0.007 0.000 0.623 51 G HN 1.609 nan 8.290 nan 0.000 0.509 52 G N -1.338 107.466 108.800 0.008 0.000 2.332 52 G HA2 0.506 4.465 3.960 -0.001 0.000 0.265 52 G HA3 0.506 4.465 3.960 -0.001 0.000 0.265 52 G C -1.254 173.653 174.900 0.012 0.000 1.329 52 G CA -0.130 45.031 45.100 0.101 0.000 0.949 52 G HN 0.957 nan 8.290 nan 0.000 0.476 53 F N 0.736 120.685 119.950 -0.001 0.000 2.480 53 F HA 0.795 5.321 4.527 -0.001 0.000 0.329 53 F C 0.769 176.567 175.800 -0.003 0.000 1.091 53 F CA -0.726 57.273 58.000 -0.001 0.000 0.972 53 F CB 1.929 40.929 39.000 0.000 0.000 1.150 53 F HN 0.594 nan 8.300 nan 0.000 0.467 54 I N -0.592 120.063 120.570 0.142 0.000 2.740 54 I HA 0.591 4.760 4.170 -0.001 0.000 0.303 54 I C -0.916 175.254 176.117 0.088 0.000 1.044 54 I CA -1.055 60.294 61.300 0.081 0.000 1.064 54 I CB 2.002 40.018 38.000 0.027 0.000 1.249 54 I HN 0.397 nan 8.210 nan 0.000 0.433 55 K N 3.567 123.997 120.400 0.051 0.000 2.156 55 K HA 0.722 5.042 4.320 -0.001 0.000 0.271 55 K C -0.850 175.749 176.600 -0.002 0.000 0.995 55 K CA -0.627 55.681 56.287 0.035 0.000 0.890 55 K CB 1.651 34.163 32.500 0.021 0.000 1.073 55 K HN 0.696 nan 8.250 nan 0.000 0.454 56 V N 0.443 120.353 119.914 -0.008 0.000 3.181 56 V HA 0.613 4.733 4.120 -0.001 0.000 0.308 56 V C -1.271 174.777 176.094 -0.077 0.000 1.214 56 V CA -1.265 61.010 62.300 -0.042 0.000 1.053 56 V CB 1.917 33.737 31.823 -0.005 0.000 1.069 56 V HN 0.748 nan 8.190 nan 0.000 0.441 57 R N 1.325 121.742 120.500 -0.137 0.000 2.338 57 R HA 0.513 4.852 4.340 -0.001 0.000 0.317 57 R C -0.747 175.519 176.300 -0.056 0.000 0.968 57 R CA -0.462 55.501 56.100 -0.228 0.000 0.849 57 R CB 1.883 31.773 30.300 -0.683 0.000 1.128 57 R HN 0.868 nan 8.270 nan 0.000 0.448 58 Q N 3.221 123.024 119.800 0.005 0.000 2.349 58 Q HA 0.183 4.523 4.340 -0.001 0.000 0.254 58 Q C -1.360 174.635 176.000 -0.009 0.000 0.980 58 Q CA -0.368 55.465 55.803 0.051 0.000 0.924 58 Q CB 0.628 29.408 28.738 0.069 0.000 1.209 58 Q HN 0.502 nan 8.270 nan 0.000 0.445 59 Y N 2.573 122.954 120.300 0.135 0.000 2.326 59 Y HA 0.238 4.787 4.550 -0.002 0.000 0.337 59 Y C -0.155 175.793 175.900 0.080 0.000 1.023 59 Y CA -0.673 57.502 58.100 0.125 0.000 1.143 59 Y CB 1.173 39.691 38.460 0.098 0.000 1.183 59 Y HN 0.573 nan 8.280 nan 0.000 0.485 60 D N 2.396 122.912 120.400 0.194 0.000 2.229 60 D HA 0.160 4.800 4.640 -0.001 0.000 0.249 60 D C -0.371 175.996 176.300 0.112 0.000 1.027 60 D CA -0.355 53.718 54.000 0.122 0.000 0.923 60 D CB 0.968 41.815 40.800 0.078 0.000 1.174 60 D HN 0.512 nan 8.370 nan 0.000 0.443 61 Q N 0.232 120.080 119.800 0.079 0.000 2.443 61 Q HA -0.173 4.166 4.340 -0.001 0.000 0.337 61 Q C -0.563 175.474 176.000 0.060 0.000 1.401 61 Q CA 0.478 56.317 55.803 0.061 0.000 0.943 61 Q CB -0.999 27.769 28.738 0.049 0.000 1.177 61 Q HN 0.385 nan 8.270 nan 0.000 0.394 62 I N 1.303 121.909 120.570 0.060 0.000 2.321 62 I HA 0.304 4.474 4.170 -0.001 0.000 0.291 62 I C -2.035 174.098 176.117 0.026 0.000 0.998 62 I CA -2.378 58.946 61.300 0.039 0.000 1.227 62 I CB 0.966 38.985 38.000 0.032 0.000 1.368 62 I HN -0.055 nan 8.210 nan 0.000 0.466 63 P HA 0.337 nan 4.420 nan 0.000 0.281 63 P C -0.229 177.077 177.300 0.009 0.000 1.252 63 P CA -0.088 63.021 63.100 0.015 0.000 0.778 63 P CB 1.422 33.130 31.700 0.013 0.000 0.895 64 V N 2.367 122.290 119.914 0.014 0.000 3.221 64 V HA 0.623 4.743 4.120 -0.001 0.000 0.305 64 V C -0.349 175.757 176.094 0.020 0.000 1.263 64 V CA -0.705 61.602 62.300 0.013 0.000 1.048 64 V CB 1.803 33.633 31.823 0.013 0.000 1.203 64 V HN 0.545 nan 8.190 nan 0.000 0.476 65 E N 0.525 120.740 120.200 0.025 0.000 2.539 65 E HA 0.383 4.733 4.350 -0.001 0.000 0.332 65 E C -1.645 174.981 176.600 0.043 0.000 0.910 65 E CA -0.388 56.034 56.400 0.037 0.000 0.785 65 E CB 1.605 31.318 29.700 0.021 0.000 1.406 65 E HN 0.643 nan 8.360 nan 0.000 0.391 69 H N 0.906 119.977 119.070 0.002 0.000 2.658 69 H HA 0.468 5.023 4.556 -0.001 0.000 0.337 69 H C -0.179 175.150 175.328 0.002 0.000 1.009 69 H CA -0.561 55.489 56.048 0.002 0.000 1.231 69 H CB 1.418 31.182 29.762 0.003 0.000 1.508 69 H HN 0.050 nan 8.280 nan 0.000 0.517 70 K N 1.968 122.428 120.400 0.100 0.000 2.237 70 K HA 0.715 5.035 4.320 -0.001 0.000 0.270 70 K C -0.348 176.288 176.600 0.060 0.000 1.015 70 K CA -0.501 55.823 56.287 0.061 0.000 0.949 70 K CB 1.221 33.742 32.500 0.035 0.000 0.976 70 K HN 0.593 nan 8.250 nan 0.000 0.472 71 A N 2.630 125.476 122.820 0.043 0.000 2.530 71 A HA 0.821 5.141 4.320 -0.001 0.000 0.288 71 A C -1.228 176.372 177.584 0.027 0.000 1.172 71 A CA -0.929 51.128 52.037 0.033 0.000 0.733 71 A CB 1.188 20.206 19.000 0.029 0.000 1.320 71 A HN 0.653 nan 8.150 nan 0.000 0.419 72 I N -0.689 119.896 120.570 0.025 0.000 2.692 72 I HA 0.753 4.923 4.170 -0.001 0.000 0.293 72 I C 0.082 176.216 176.117 0.029 0.000 1.200 72 I CA -0.487 60.829 61.300 0.026 0.000 1.036 72 I CB 1.718 39.734 38.000 0.026 0.000 1.258 72 I HN 1.185 nan 8.210 nan 0.000 0.421 73 G N 2.831 111.652 108.800 0.035 0.000 2.321 73 G HA2 0.369 4.329 3.960 -0.001 0.000 0.296 73 G HA3 0.369 4.329 3.960 -0.001 0.000 0.296 73 G C -1.413 173.518 174.900 0.053 0.000 1.287 73 G CA -0.517 44.606 45.100 0.038 0.000 0.846 73 G HN 0.474 nan 8.290 nan 0.000 0.508 74 T N -0.183 114.405 114.554 0.057 0.000 2.910 74 T HA 0.581 4.931 4.350 -0.001 0.000 0.293 74 T C -0.375 174.369 174.700 0.073 0.000 1.015 74 T CA -0.037 62.110 62.100 0.079 0.000 1.094 74 T CB 1.427 70.335 68.868 0.066 0.000 0.968 74 T HN 0.665 nan 8.240 nan 0.000 0.521 75 V N 3.843 123.817 119.914 0.099 0.000 2.808 75 V HA 0.458 4.578 4.120 -0.001 0.000 0.308 75 V C -0.730 175.445 176.094 0.135 0.000 1.099 75 V CA -0.872 61.482 62.300 0.089 0.000 0.920 75 V CB 1.934 33.796 31.823 0.066 0.000 1.014 75 V HN 0.676 nan 8.190 nan 0.000 0.425 76 L N 4.739 126.018 121.223 0.094 0.000 2.317 76 L HA 0.752 5.091 4.340 -0.001 0.000 0.281 76 L C -0.703 176.215 176.870 0.080 0.000 1.024 76 L CA -0.876 54.021 54.840 0.096 0.000 0.810 76 L CB 1.891 43.983 42.059 0.055 0.000 1.240 76 L HN 0.312 nan 8.230 nan 0.000 0.427 77 V N 1.797 121.765 119.914 0.089 0.000 2.448 77 V HA 0.942 5.061 4.120 -0.001 0.000 0.295 77 V C 0.318 176.405 176.094 -0.012 0.000 1.025 77 V CA -0.206 62.118 62.300 0.040 0.000 0.859 77 V CB 1.357 33.226 31.823 0.075 0.000 0.988 77 V HN 0.993 nan 8.190 nan 0.000 0.431 78 G N 5.034 113.820 108.800 -0.023 0.000 2.430 78 G HA2 0.491 4.450 3.960 -0.001 0.000 0.300 78 G HA3 0.491 4.450 3.960 -0.001 0.000 0.300 78 G C -3.229 171.655 174.900 -0.026 0.000 1.330 78 G CA -0.664 44.414 45.100 -0.036 0.000 0.813 78 G HN 0.395 nan 8.290 nan 0.000 0.487 79 P HA 0.210 nan 4.420 nan 0.000 0.237 79 P C 0.198 177.489 177.300 -0.015 0.000 1.788 79 P CA 0.212 63.301 63.100 -0.018 0.000 1.061 79 P CB -0.599 31.092 31.700 -0.016 0.000 1.967 80 T N 0.726 115.271 114.554 -0.016 0.000 2.909 80 T HA 0.341 4.690 4.350 -0.001 0.000 0.286 80 T C -1.445 173.247 174.700 -0.015 0.000 1.002 80 T CA -1.815 60.275 62.100 -0.016 0.000 1.074 80 T CB 0.610 69.467 68.868 -0.018 0.000 0.984 80 T HN 0.021 nan 8.240 nan 0.000 0.495 81 P HA 0.132 nan 4.420 nan 0.000 0.223 81 P C -0.219 177.074 177.300 -0.012 0.000 1.151 81 P CA 0.349 63.442 63.100 -0.012 0.000 0.787 81 P CB 0.186 31.879 31.700 -0.012 0.000 0.788 82 V N -0.555 119.351 119.914 -0.013 0.000 3.087 82 V HA 0.231 4.351 4.120 -0.001 0.000 0.306 82 V C -0.562 175.524 176.094 -0.012 0.000 1.187 82 V CA -1.130 61.163 62.300 -0.012 0.000 0.999 82 V CB 2.235 34.051 31.823 -0.011 0.000 1.049 82 V HN -0.138 nan 8.190 nan 0.000 0.431 83 N N 2.651 121.345 118.700 -0.011 0.000 2.497 83 N HA 0.512 5.252 4.740 -0.001 0.000 0.271 83 N C -0.898 174.606 175.510 -0.010 0.000 1.142 83 N CA 0.111 53.155 53.050 -0.011 0.000 0.965 83 N CB 1.432 39.913 38.487 -0.010 0.000 1.077 83 N HN 0.529 nan 8.380 nan 0.000 0.462 84 I N 2.885 123.449 120.570 -0.010 0.000 2.436 84 I HA 0.319 4.489 4.170 -0.001 0.000 0.289 84 I C -0.115 175.998 176.117 -0.007 0.000 1.010 84 I CA -0.660 60.635 61.300 -0.010 0.000 1.098 84 I CB 1.793 39.785 38.000 -0.014 0.000 1.266 84 I HN 0.181 nan 8.210 nan 0.000 0.434 85 I N 5.284 125.850 120.570 -0.006 0.000 2.304 85 I HA 0.380 4.549 4.170 -0.001 0.000 0.291 85 I C 0.872 176.986 176.117 -0.006 0.000 1.018 85 I CA 0.082 61.380 61.300 -0.004 0.000 1.260 85 I CB 0.800 38.798 38.000 -0.003 0.000 1.390 85 I HN 0.659 nan 8.210 nan 0.000 0.475 86 G N 5.605 114.403 108.800 -0.004 0.000 2.537 86 G HA2 0.363 4.323 3.960 -0.001 0.000 0.297 86 G HA3 0.363 4.323 3.960 -0.001 0.000 0.297 86 G C 0.824 175.721 174.900 -0.005 0.000 1.310 86 G CA -0.502 44.594 45.100 -0.005 0.000 1.027 86 G HN 0.598 nan 8.290 nan 0.000 0.505 87 R N 0.141 120.638 120.500 -0.005 0.000 2.148 87 R HA -0.106 4.234 4.340 -0.001 0.000 0.227 87 R C 2.490 178.788 176.300 -0.003 0.000 1.103 87 R CA 1.254 57.350 56.100 -0.006 0.000 0.983 87 R CB -0.188 30.109 30.300 -0.005 0.000 0.874 87 R HN 0.700 nan 8.270 nan 0.000 0.451 88 N N 1.162 119.864 118.700 0.002 0.000 2.091 88 N HA -0.223 4.517 4.740 -0.001 0.000 0.193 88 N C 1.419 176.932 175.510 0.006 0.000 1.021 88 N CA 1.655 54.709 53.050 0.007 0.000 0.862 88 N CB -0.247 38.248 38.487 0.014 0.000 1.018 88 N HN 0.166 nan 8.380 nan 0.000 0.429 89 L N 0.291 121.516 121.223 0.004 0.000 2.298 89 L HA 0.267 4.606 4.340 -0.001 0.000 0.209 89 L C 2.527 179.392 176.870 -0.008 0.000 1.084 89 L CA 0.466 55.307 54.840 0.003 0.000 0.816 89 L CB -0.484 41.580 42.059 0.007 0.000 0.967 89 L HN 0.100 nan 8.230 nan 0.000 0.460 90 L N -1.612 119.602 121.223 -0.014 0.000 2.156 90 L HA -0.143 4.197 4.340 -0.001 0.000 0.208 90 L C 2.291 179.142 176.870 -0.033 0.000 1.095 90 L CA 1.045 55.868 54.840 -0.028 0.000 0.770 90 L CB -0.783 41.261 42.059 -0.025 0.000 0.914 90 L HN 0.177 nan 8.230 nan 0.000 0.439 91 T N -0.757 113.785 114.554 -0.020 0.000 2.881 91 T HA -0.172 4.178 4.350 -0.001 0.000 0.270 91 T C 1.871 176.559 174.700 -0.019 0.000 1.068 91 T CA 1.222 63.310 62.100 -0.018 0.000 1.131 91 T CB -0.014 68.849 68.868 -0.009 0.000 0.871 91 T HN 0.399 nan 8.240 nan 0.000 0.479 92 Q N 0.162 119.952 119.800 -0.016 0.000 2.331 92 Q HA 0.133 4.473 4.340 -0.001 0.000 0.203 92 Q C 2.031 178.020 176.000 -0.018 0.000 0.944 92 Q CA 0.733 56.531 55.803 -0.008 0.000 0.892 92 Q CB -0.012 28.729 28.738 0.005 0.000 0.983 92 Q HN 0.685 nan 8.270 nan 0.000 0.482 93 I N -3.547 116.991 120.570 -0.054 0.000 3.875 93 I HA 0.385 4.554 4.170 -0.001 0.000 0.329 93 I C 0.726 176.732 176.117 -0.185 0.000 1.295 93 I CA 0.008 61.228 61.300 -0.132 0.000 1.129 93 I CB -0.161 37.721 38.000 -0.197 0.000 1.008 93 I HN 0.036 nan 8.210 nan 0.000 0.413 97 L N 1.767 122.988 121.223 -0.004 0.000 2.317 97 L HA 0.679 5.018 4.340 -0.001 0.000 0.281 97 L C -0.312 176.558 176.870 0.000 0.000 1.024 97 L CA -0.359 54.500 54.840 0.032 0.000 0.810 97 L CB 1.207 43.324 42.059 0.097 0.000 1.240 97 L HN 0.882 nan 8.230 nan 0.000 0.427 98 N N 3.064 121.783 118.700 0.030 0.000 2.310 98 N HA 0.711 5.450 4.740 -0.001 0.000 0.292 98 N C -1.014 174.531 175.510 0.059 0.000 1.049 98 N CA -0.437 52.582 53.050 -0.051 0.000 0.849 98 N CB 2.192 40.655 38.487 -0.041 0.000 1.532 98 N HN 0.401 nan 8.380 nan 0.000 0.479 99 F N 0.000 119.934 119.950 -0.026 0.000 2.286 99 F HA 0.000 4.527 4.527 0.001 0.000 0.279 99 F CA 0.000 57.983 58.000 -0.028 0.000 1.383 99 F CB 0.000 38.978 39.000 -0.037 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574