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 1mtr_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIRIGGQLK EALLDTGADD TVIEEMNLPG 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 0.000 177.301 177.300 0.002 0.000 1.155 1 P CA 0.000 63.107 63.100 0.012 0.000 0.800 1 P CB 0.000 31.707 31.700 0.012 0.000 0.726 2 Q N 0.842 120.649 119.800 0.012 0.000 2.333 2 Q HA 0.674 5.012 4.340 -0.002 0.000 0.268 2 Q C -1.293 174.717 176.000 0.017 0.000 1.007 2 Q CA -0.582 55.228 55.803 0.012 0.000 0.810 2 Q CB 0.991 29.741 28.738 0.021 0.000 1.264 2 Q HN 0.402 nan 8.270 nan 0.000 0.452 3 I N 4.069 124.642 120.570 0.006 0.000 2.339 3 I HA 0.265 4.434 4.170 -0.002 0.000 0.290 3 I C 0.556 176.674 176.117 0.002 0.000 0.994 3 I CA -0.702 60.604 61.300 0.010 0.000 1.191 3 I CB 1.679 39.676 38.000 -0.004 0.000 1.343 3 I HN 0.696 nan 8.210 nan 0.000 0.458 4 T N 3.801 118.372 114.554 0.028 0.000 2.849 4 T HA 0.304 4.652 4.350 -0.002 0.000 0.284 4 T C 0.388 175.040 174.700 -0.080 0.000 1.004 4 T CA -0.634 61.454 62.100 -0.019 0.000 1.021 4 T CB 1.470 70.411 68.868 0.122 0.000 1.013 4 T HN 0.275 nan 8.240 nan 0.000 0.527 5 L N 0.461 121.529 121.223 -0.258 0.000 2.872 5 L HA 0.378 4.717 4.340 -0.002 0.000 0.245 5 L C 1.115 177.857 176.870 -0.213 0.000 1.211 5 L CA -0.672 54.039 54.840 -0.215 0.000 1.013 5 L CB -1.511 40.412 42.059 -0.227 0.000 1.326 5 L HN 0.798 nan 8.230 nan 0.000 0.525 6 W N 0.935 122.228 121.300 -0.012 0.000 2.374 6 W HA -0.111 4.546 4.660 -0.004 0.000 0.288 6 W C 1.127 177.639 176.519 -0.012 0.000 1.218 6 W CA 0.578 57.916 57.345 -0.011 0.000 1.245 6 W CB 0.210 29.665 29.460 -0.008 0.000 1.126 6 W HN 0.014 nan 8.180 nan 0.000 0.545 7 K N -0.543 119.972 120.400 0.190 0.000 2.352 7 K HA 0.405 4.724 4.320 -0.002 0.000 0.240 7 K C -0.232 176.395 176.600 0.046 0.000 1.017 7 K CA -1.106 55.244 56.287 0.105 0.000 0.851 7 K CB 1.425 33.984 32.500 0.098 0.000 1.261 7 K HN -0.354 nan 8.250 nan 0.000 0.451 8 R N 2.214 122.731 120.500 0.027 0.000 2.522 8 R HA 0.045 4.384 4.340 -0.002 0.000 0.284 8 R C -2.010 174.293 176.300 0.006 0.000 1.032 8 R CA -1.118 54.986 56.100 0.006 0.000 1.049 8 R CB -0.034 30.268 30.300 0.003 0.000 0.956 8 R HN 0.317 nan 8.270 nan 0.000 0.422 9 P HA 0.049 nan 4.420 nan 0.000 0.252 9 P C -0.794 176.503 177.300 -0.006 0.000 1.727 9 P CA 0.288 63.384 63.100 -0.006 0.000 1.134 9 P CB 0.168 31.857 31.700 -0.019 0.000 1.876 10 L N 3.990 125.214 121.223 0.001 0.000 2.275 10 L HA 0.511 4.849 4.340 -0.002 0.000 0.288 10 L C 0.826 177.696 176.870 0.001 0.000 1.046 10 L CA -0.876 53.964 54.840 -0.001 0.000 0.805 10 L CB 1.757 43.818 42.059 0.002 0.000 1.193 10 L HN 0.146 nan 8.230 nan 0.000 0.426 11 V N -0.468 119.444 119.914 -0.003 0.000 3.141 11 V HA 0.613 4.732 4.120 -0.002 0.000 0.312 11 V C -0.078 176.016 176.094 0.001 0.000 1.157 11 V CA -0.642 61.658 62.300 -0.000 0.000 1.041 11 V CB 1.977 33.797 31.823 -0.005 0.000 1.071 11 V HN 0.610 nan 8.190 nan 0.000 0.441 12 T N 3.843 118.400 114.554 0.005 0.000 2.817 12 T HA 0.689 5.037 4.350 -0.002 0.000 0.293 12 T C -0.007 174.697 174.700 0.008 0.000 0.964 12 T CA 0.160 62.264 62.100 0.006 0.000 1.085 12 T CB 0.384 69.257 68.868 0.008 0.000 0.921 12 T HN 0.898 nan 8.240 nan 0.000 0.502 13 I N 0.233 120.805 120.570 0.003 0.000 3.108 13 I HA 0.822 4.990 4.170 -0.002 0.000 0.312 13 I C -0.479 175.639 176.117 0.001 0.000 1.095 13 I CA -1.606 59.697 61.300 0.005 0.000 1.000 13 I CB 2.283 40.282 38.000 -0.000 0.000 1.229 13 I HN 0.419 nan 8.210 nan 0.000 0.454 14 R N 3.590 124.091 120.500 0.002 0.000 2.532 14 R HA 0.794 5.132 4.340 -0.002 0.000 0.297 14 R C -2.006 174.288 176.300 -0.010 0.000 0.984 14 R CA -0.619 55.478 56.100 -0.004 0.000 0.884 14 R CB 2.015 32.315 30.300 0.000 0.000 1.182 14 R HN 0.930 nan 8.270 nan 0.000 0.442 15 I N 3.162 123.720 120.570 -0.020 0.000 2.644 15 I HA 0.394 4.562 4.170 -0.002 0.000 0.291 15 I C 0.364 176.456 176.117 -0.042 0.000 1.180 15 I CA 0.099 61.380 61.300 -0.031 0.000 1.040 15 I CB 2.081 40.058 38.000 -0.039 0.000 1.255 15 I HN 0.905 nan 8.210 nan 0.000 0.422 16 G N 4.504 113.277 108.800 -0.045 0.000 2.258 16 G HA2 -0.118 3.840 3.960 -0.002 0.000 0.274 16 G HA3 -0.118 3.840 3.960 -0.002 0.000 0.274 16 G C 1.063 175.942 174.900 -0.035 0.000 1.021 16 G CA 0.649 45.718 45.100 -0.051 0.000 0.798 16 G HN 2.146 nan 8.290 nan 0.000 0.507 17 G N -2.225 106.560 108.800 -0.025 0.000 2.175 17 G HA2 -0.209 3.749 3.960 -0.002 0.000 0.244 17 G HA3 -0.209 3.749 3.960 -0.002 0.000 0.244 17 G C 0.223 175.112 174.900 -0.017 0.000 0.982 17 G CA 1.034 46.124 45.100 -0.018 0.000 0.641 17 G HN 1.214 nan 8.290 nan 0.000 0.527 18 Q N -0.663 119.124 119.800 -0.022 0.000 2.297 18 Q HA 0.764 5.102 4.340 -0.002 0.000 0.268 18 Q C -0.859 175.131 176.000 -0.016 0.000 1.045 18 Q CA -0.986 54.805 55.803 -0.020 0.000 0.861 18 Q CB 2.081 30.804 28.738 -0.026 0.000 1.344 18 Q HN 0.149 nan 8.270 nan 0.000 0.452 19 L N 1.781 122.997 121.223 -0.012 0.000 2.282 19 L HA 0.452 4.791 4.340 -0.002 0.000 0.288 19 L C -0.341 176.523 176.870 -0.010 0.000 1.033 19 L CA 0.205 55.040 54.840 -0.009 0.000 0.807 19 L CB 1.126 43.182 42.059 -0.005 0.000 1.209 19 L HN 0.449 nan 8.230 nan 0.000 0.423 20 K N 2.006 122.400 120.400 -0.010 0.000 2.466 20 K HA 0.551 4.870 4.320 -0.002 0.000 0.260 20 K C -1.094 175.502 176.600 -0.007 0.000 1.011 20 K CA -1.060 55.220 56.287 -0.011 0.000 0.871 20 K CB 2.338 34.828 32.500 -0.016 0.000 1.404 20 K HN 0.308 nan 8.250 nan 0.000 0.450 21 E N 0.744 120.940 120.200 -0.008 0.000 2.191 21 E HA 0.580 4.928 4.350 -0.002 0.000 0.278 21 E C -1.212 175.383 176.600 -0.008 0.000 0.972 21 E CA -0.466 55.930 56.400 -0.005 0.000 0.804 21 E CB 2.017 31.715 29.700 -0.004 0.000 1.110 21 E HN 0.663 nan 8.360 nan 0.000 0.394 22 A N 2.695 125.510 122.820 -0.007 0.000 2.539 22 A HA 0.522 4.840 4.320 -0.002 0.000 0.296 22 A C -1.491 176.087 177.584 -0.010 0.000 1.073 22 A CA -0.711 51.320 52.037 -0.010 0.000 0.700 22 A CB 1.231 20.225 19.000 -0.010 0.000 1.296 22 A HN 0.437 nan 8.150 nan 0.000 0.405 23 L N 1.534 122.750 121.223 -0.012 0.000 2.292 23 L HA 0.562 4.900 4.340 -0.002 0.000 0.284 23 L C -1.021 175.839 176.870 -0.017 0.000 1.065 23 L CA -0.476 54.356 54.840 -0.014 0.000 0.806 23 L CB 0.847 42.897 42.059 -0.015 0.000 1.175 23 L HN 0.552 nan 8.230 nan 0.000 0.431 24 L N 5.094 126.306 121.223 -0.019 0.000 2.325 24 L HA 0.313 4.651 4.340 -0.002 0.000 0.284 24 L C -0.372 176.483 176.870 -0.024 0.000 1.089 24 L CA 0.240 55.067 54.840 -0.022 0.000 0.836 24 L CB 0.315 42.358 42.059 -0.027 0.000 1.184 24 L HN 0.550 nan 8.230 nan 0.000 0.444 25 D N 1.244 121.631 120.400 -0.023 0.000 2.461 25 D HA 0.166 4.804 4.640 -0.002 0.000 0.240 25 D C 1.163 177.450 176.300 -0.022 0.000 1.094 25 D CA -0.165 53.820 54.000 -0.025 0.000 0.868 25 D CB 1.206 41.992 40.800 -0.024 0.000 1.062 25 D HN 0.617 nan 8.370 nan 0.000 0.530 26 T N -0.136 114.404 114.554 -0.024 0.000 3.007 26 T HA 0.023 4.371 4.350 -0.002 0.000 0.270 26 T C 1.620 176.309 174.700 -0.019 0.000 1.107 26 T CA 0.626 62.715 62.100 -0.019 0.000 1.118 26 T CB 0.070 68.928 68.868 -0.018 0.000 0.889 26 T HN 0.312 nan 8.240 nan 0.000 0.506 27 G N 0.478 109.263 108.800 -0.026 0.000 3.141 27 G HA2 0.533 4.492 3.960 -0.002 0.000 0.218 27 G HA3 0.533 4.492 3.960 -0.002 0.000 0.218 27 G C 0.344 175.228 174.900 -0.027 0.000 1.170 27 G CA -0.031 45.053 45.100 -0.027 0.000 0.769 27 G HN 0.787 nan 8.290 nan 0.000 0.546 28 A N 0.343 123.150 122.820 -0.023 0.000 2.271 28 A HA 0.536 4.855 4.320 -0.002 0.000 0.317 28 A C 0.624 178.200 177.584 -0.012 0.000 1.245 28 A CA -0.486 51.539 52.037 -0.021 0.000 0.857 28 A CB 0.895 19.883 19.000 -0.021 0.000 1.175 28 A HN 0.033 nan 8.150 nan 0.000 0.512 29 D N 0.943 121.337 120.400 -0.010 0.000 2.144 29 D HA -0.049 4.590 4.640 -0.002 0.000 0.200 29 D C 0.132 176.436 176.300 0.006 0.000 0.978 29 D CA 1.595 55.595 54.000 -0.000 0.000 0.833 29 D CB 0.302 41.104 40.800 0.004 0.000 0.961 29 D HN 0.638 nan 8.370 nan 0.000 0.470 30 D N -0.888 119.515 120.400 0.005 0.000 2.497 30 D HA 0.271 4.910 4.640 -0.002 0.000 0.243 30 D C -0.420 175.885 176.300 0.009 0.000 1.039 30 D CA -0.343 53.665 54.000 0.013 0.000 1.052 30 D CB 1.699 42.511 40.800 0.021 0.000 1.344 30 D HN -0.260 nan 8.370 nan 0.000 0.553 31 T N 0.591 115.154 114.554 0.016 0.000 2.767 31 T HA 0.430 4.778 4.350 -0.002 0.000 0.284 31 T C -0.223 174.486 174.700 0.015 0.000 0.973 31 T CA -0.501 61.606 62.100 0.012 0.000 0.996 31 T CB 0.998 69.875 68.868 0.015 0.000 0.927 31 T HN 0.033 nan 8.240 nan 0.000 0.456 32 V N 5.549 125.466 119.914 0.005 0.000 2.407 32 V HA 0.481 4.600 4.120 -0.002 0.000 0.291 32 V C -0.450 175.641 176.094 -0.005 0.000 1.018 32 V CA -0.951 61.351 62.300 0.004 0.000 0.842 32 V CB 1.343 33.164 31.823 -0.003 0.000 0.996 32 V HN 0.715 nan 8.190 nan 0.000 0.426 33 I N 3.895 124.461 120.570 -0.007 0.000 2.460 33 I HA 0.390 4.558 4.170 -0.002 0.000 0.298 33 I C 0.694 176.796 176.117 -0.026 0.000 0.989 33 I CA -0.678 60.609 61.300 -0.021 0.000 1.173 33 I CB 1.990 39.969 38.000 -0.035 0.000 1.338 33 I HN 0.852 nan 8.210 nan 0.000 0.456 34 E N 3.834 124.017 120.200 -0.028 0.000 2.415 34 E HA -0.034 4.315 4.350 -0.002 0.000 0.262 34 E C -0.241 176.336 176.600 -0.040 0.000 1.038 34 E CA -0.512 55.871 56.400 -0.029 0.000 0.921 34 E CB 0.683 30.368 29.700 -0.026 0.000 0.950 34 E HN 0.412 nan 8.360 nan 0.000 0.438 35 E N 3.277 123.454 120.200 -0.039 0.000 3.250 35 E HA -0.133 4.215 4.350 -0.002 0.000 0.244 35 E C -0.591 175.976 176.600 -0.055 0.000 0.931 35 E CA 1.002 57.373 56.400 -0.049 0.000 0.954 35 E CB -0.238 29.437 29.700 -0.042 0.000 0.894 35 E HN 0.541 nan 8.360 nan 0.000 0.560 36 M N 2.545 122.101 119.600 -0.074 0.000 2.520 36 M HA 0.476 4.954 4.480 -0.002 0.000 0.283 36 M C -0.723 175.518 176.300 -0.098 0.000 1.237 36 M CA -1.019 54.233 55.300 -0.080 0.000 0.885 36 M CB 1.717 34.263 32.600 -0.089 0.000 1.727 36 M HN -0.018 nan 8.290 nan 0.000 0.468 37 N N 2.592 121.247 118.700 -0.075 0.000 3.050 37 N HA 0.385 5.124 4.740 -0.002 0.000 0.289 37 N C -1.415 174.044 175.510 -0.084 0.000 1.209 37 N CA 0.062 53.077 53.050 -0.058 0.000 1.154 37 N CB -0.355 38.117 38.487 -0.025 0.000 1.444 37 N HN 0.638 nan 8.380 nan 0.000 0.529 38 L N 2.892 124.007 121.223 -0.181 0.000 2.349 38 L HA 0.393 4.731 4.340 -0.002 0.000 0.275 38 L C -1.526 175.285 176.870 -0.098 0.000 1.115 38 L CA -1.420 53.269 54.840 -0.252 0.000 0.820 38 L CB 0.981 42.678 42.059 -0.604 0.000 1.135 38 L HN 0.204 nan 8.230 nan 0.000 0.445 39 P HA 0.503 nan 4.420 nan 0.000 0.276 39 P C -0.294 177.131 177.300 0.209 0.000 1.252 39 P CA -0.057 63.110 63.100 0.111 0.000 0.802 39 P CB 1.651 33.390 31.700 0.066 0.000 1.035 40 G N -1.717 107.252 108.800 0.282 0.000 2.357 40 G HA2 0.405 4.363 3.960 -0.002 0.000 0.643 40 G HA3 0.405 4.363 3.960 -0.002 0.000 0.643 40 G C -0.898 174.215 174.900 0.355 0.000 1.358 40 G CA -0.299 44.990 45.100 0.314 0.000 0.986 40 G HN 0.616 nan 8.290 nan 0.000 0.620 41 K N -0.021 120.493 120.400 0.190 0.000 2.154 41 K HA 0.794 5.113 4.320 -0.002 0.000 0.264 41 K C 0.284 176.882 176.600 -0.004 0.000 1.008 41 K CA 0.498 56.795 56.287 0.017 0.000 0.937 41 K CB 0.773 33.247 32.500 -0.043 0.000 1.002 41 K HN 1.868 nan 8.250 nan 0.000 0.469 42 W N -2.173 118.965 121.300 -0.270 0.000 3.075 42 W HA 0.745 5.405 4.660 -0.001 0.000 0.334 42 W C -0.529 175.836 176.519 -0.257 0.000 1.243 42 W CA -0.730 56.330 57.345 -0.475 0.000 1.170 42 W CB 0.501 29.374 29.460 -0.978 0.000 1.452 42 W HN 0.860 nan 8.180 nan 0.000 0.572 43 K N 2.122 122.578 120.400 0.095 0.000 2.371 43 K HA 0.705 5.024 4.320 -0.002 0.000 0.251 43 K C -2.961 173.797 176.600 0.262 0.000 0.934 43 K CA -1.617 54.688 56.287 0.029 0.000 0.798 43 K CB 1.435 33.927 32.500 -0.013 0.000 1.204 43 K HN 0.368 nan 8.250 nan 0.000 0.427 44 P HA 0.386 nan 4.420 nan 0.000 0.278 44 P C -1.118 176.263 177.300 0.136 0.000 1.238 44 P CA -0.084 63.178 63.100 0.270 0.000 0.794 44 P CB 0.900 32.745 31.700 0.242 0.000 0.955 45 K N 1.009 121.479 120.400 0.116 0.000 2.597 45 K HA 0.622 4.940 4.320 -0.002 0.000 0.282 45 K C -1.165 175.492 176.600 0.095 0.000 0.975 45 K CA -0.849 55.492 56.287 0.089 0.000 0.867 45 K CB 1.221 33.770 32.500 0.083 0.000 1.465 45 K HN 0.126 nan 8.250 nan 0.000 0.417 46 M N 3.103 122.770 119.600 0.113 0.000 2.311 46 M HA 0.490 4.969 4.480 -0.002 0.000 0.325 46 M C -0.642 175.824 176.300 0.278 0.000 1.061 46 M CA -0.708 54.702 55.300 0.183 0.000 0.957 46 M CB 1.140 33.830 32.600 0.149 0.000 1.646 46 M HN 0.822 nan 8.290 nan 0.000 0.434 47 I N -0.537 120.184 120.570 0.251 0.000 2.689 47 I HA 0.983 5.152 4.170 -0.002 0.000 0.299 47 I C -0.033 176.014 176.117 -0.117 0.000 1.059 47 I CA -0.798 60.578 61.300 0.126 0.000 1.055 47 I CB 2.256 40.277 38.000 0.034 0.000 1.243 47 I HN 0.640 nan 8.210 nan 0.000 0.425 48 G N 2.199 110.666 108.800 -0.555 0.000 2.432 48 G HA2 0.784 4.742 3.960 -0.002 0.000 0.331 48 G HA3 0.784 4.742 3.960 -0.002 0.000 0.331 48 G C -0.686 173.910 174.900 -0.507 0.000 1.170 48 G CA -0.663 43.764 45.100 -1.122 0.000 0.943 48 G HN 1.073 nan 8.290 nan 0.000 0.483 49 G N -0.686 107.876 108.800 -0.397 0.000 2.975 49 G HA2 0.437 4.395 3.960 -0.002 0.000 0.291 49 G HA3 0.437 4.395 3.960 -0.002 0.000 0.291 49 G C 0.934 175.725 174.900 -0.182 0.000 1.334 49 G CA -0.646 44.324 45.100 -0.216 0.000 0.843 49 G HN 0.562 nan 8.290 nan 0.000 0.548 50 I N 0.224 120.726 120.570 -0.112 0.000 2.103 50 I HA -0.245 3.923 4.170 -0.002 0.000 0.241 50 I C 2.470 178.547 176.117 -0.066 0.000 1.036 50 I CA 2.252 63.504 61.300 -0.079 0.000 1.300 50 I CB 0.052 38.020 38.000 -0.054 0.000 1.010 50 I HN 0.542 nan 8.210 nan 0.000 0.406 51 G N -0.743 108.022 108.800 -0.058 0.000 3.141 51 G HA2 0.452 4.411 3.960 -0.002 0.000 0.218 51 G HA3 0.452 4.411 3.960 -0.002 0.000 0.218 51 G C 0.400 175.291 174.900 -0.015 0.000 1.170 51 G CA 0.571 45.654 45.100 -0.030 0.000 0.769 51 G HN 0.732 nan 8.290 nan 0.000 0.546 52 G N -0.902 107.865 108.800 -0.055 0.000 2.302 52 G HA2 0.247 4.205 3.960 -0.002 0.000 0.264 52 G HA3 0.247 4.205 3.960 -0.002 0.000 0.264 52 G C -1.383 173.437 174.900 -0.132 0.000 1.335 52 G CA -1.118 43.985 45.100 0.005 0.000 0.982 52 G HN 0.094 nan 8.290 nan 0.000 0.473 53 F N 0.658 120.609 119.950 0.002 0.000 2.507 53 F HA 0.831 5.357 4.527 -0.002 0.000 0.327 53 F C 0.884 176.686 175.800 0.003 0.000 1.068 53 F CA -0.577 57.425 58.000 0.003 0.000 0.965 53 F CB 1.929 40.932 39.000 0.005 0.000 1.192 53 F HN 0.613 nan 8.300 nan 0.000 0.476 54 I N -1.083 119.588 120.570 0.169 0.000 2.828 54 I HA 0.603 4.772 4.170 -0.002 0.000 0.302 54 I C -1.440 174.740 176.117 0.105 0.000 1.101 54 I CA -1.211 60.149 61.300 0.099 0.000 1.031 54 I CB 2.316 40.340 38.000 0.040 0.000 1.231 54 I HN 0.406 nan 8.210 nan 0.000 0.427 55 K N 4.122 124.564 120.400 0.070 0.000 2.205 55 K HA 0.665 4.984 4.320 -0.002 0.000 0.279 55 K C -0.559 176.057 176.600 0.027 0.000 1.027 55 K CA -0.656 55.665 56.287 0.057 0.000 0.932 55 K CB 1.835 34.361 32.500 0.043 0.000 1.032 55 K HN 0.595 nan 8.250 nan 0.000 0.466 56 V N -0.605 119.326 119.914 0.028 0.000 3.159 56 V HA 0.568 4.687 4.120 -0.002 0.000 0.308 56 V C -0.987 175.096 176.094 -0.020 0.000 1.190 56 V CA -1.373 60.926 62.300 -0.002 0.000 1.037 56 V CB 1.999 33.837 31.823 0.026 0.000 1.060 56 V HN 0.684 nan 8.190 nan 0.000 0.437 57 R N 1.485 121.933 120.500 -0.087 0.000 2.338 57 R HA 0.501 4.840 4.340 -0.002 0.000 0.317 57 R C -0.673 175.616 176.300 -0.017 0.000 0.968 57 R CA -0.461 55.539 56.100 -0.166 0.000 0.849 57 R CB 1.855 31.751 30.300 -0.674 0.000 1.128 57 R HN 0.892 nan 8.270 nan 0.000 0.448 58 Q N 3.491 123.312 119.800 0.035 0.000 2.303 58 Q HA 0.204 4.542 4.340 -0.002 0.000 0.257 58 Q C -1.441 174.556 176.000 -0.005 0.000 0.941 58 Q CA -0.383 55.461 55.803 0.069 0.000 0.931 58 Q CB 0.743 29.530 28.738 0.081 0.000 1.215 58 Q HN 0.528 nan 8.270 nan 0.000 0.437 59 Y N 2.344 122.713 120.300 0.115 0.000 2.352 59 Y HA 0.328 4.876 4.550 -0.004 0.000 0.339 59 Y C -0.232 175.713 175.900 0.074 0.000 0.992 59 Y CA -0.761 57.406 58.100 0.112 0.000 1.100 59 Y CB 1.629 40.138 38.460 0.082 0.000 1.192 59 Y HN 0.595 nan 8.280 nan 0.000 0.458 60 D N 2.300 122.824 120.400 0.207 0.000 2.268 60 D HA 0.180 4.818 4.640 -0.002 0.000 0.249 60 D C -0.343 176.024 176.300 0.113 0.000 1.008 60 D CA -0.271 53.806 54.000 0.128 0.000 0.939 60 D CB 1.256 42.107 40.800 0.085 0.000 1.170 60 D HN 0.465 nan 8.370 nan 0.000 0.468 61 Q N 0.148 119.996 119.800 0.079 0.000 2.451 61 Q HA -0.163 4.176 4.340 -0.002 0.000 0.305 61 Q C -0.584 175.451 176.000 0.059 0.000 1.345 61 Q CA 0.667 56.507 55.803 0.061 0.000 0.854 61 Q CB -1.174 27.597 28.738 0.054 0.000 1.162 61 Q HN 0.419 nan 8.270 nan 0.000 0.440 62 I N 1.067 121.672 120.570 0.059 0.000 2.331 62 I HA 0.290 4.459 4.170 -0.002 0.000 0.292 62 I C -1.923 174.207 176.117 0.022 0.000 0.998 62 I CA -2.360 58.962 61.300 0.036 0.000 1.267 62 I CB 1.063 39.076 38.000 0.022 0.000 1.386 62 I HN -0.153 nan 8.210 nan 0.000 0.476 63 P HA 0.252 nan 4.420 nan 0.000 0.276 63 P C -0.783 176.520 177.300 0.005 0.000 1.243 63 P CA -0.113 62.994 63.100 0.011 0.000 0.768 63 P CB 0.897 32.602 31.700 0.008 0.000 0.856 64 V N 3.244 123.164 119.914 0.011 0.000 2.623 64 V HA 0.303 4.422 4.120 -0.002 0.000 0.304 64 V C -0.084 176.021 176.094 0.019 0.000 1.054 64 V CA -0.624 61.681 62.300 0.009 0.000 0.882 64 V CB 2.050 33.877 31.823 0.008 0.000 1.002 64 V HN 0.462 nan 8.190 nan 0.000 0.424 65 E N 3.933 124.144 120.200 0.019 0.000 2.156 65 E HA 0.671 5.020 4.350 -0.002 0.000 0.279 65 E C -1.191 175.433 176.600 0.041 0.000 0.965 65 E CA -0.397 56.023 56.400 0.034 0.000 0.789 65 E CB 1.371 31.086 29.700 0.025 0.000 1.098 65 E HN 0.592 nan 8.360 nan 0.000 0.397 69 H N 1.329 120.400 119.070 0.002 0.000 2.467 69 H HA 0.551 5.105 4.556 -0.002 0.000 0.326 69 H C 0.061 175.391 175.328 0.002 0.000 1.094 69 H CA -0.117 55.932 56.048 0.003 0.000 1.253 69 H CB 1.259 31.023 29.762 0.003 0.000 1.439 69 H HN 0.007 nan 8.280 nan 0.000 0.479 70 K N 1.925 122.362 120.400 0.063 0.000 2.218 70 K HA 0.718 5.037 4.320 -0.002 0.000 0.276 70 K C -0.555 176.078 176.600 0.055 0.000 1.022 70 K CA -0.524 55.789 56.287 0.043 0.000 0.946 70 K CB 1.301 33.808 32.500 0.012 0.000 1.000 70 K HN 0.665 nan 8.250 nan 0.000 0.468 71 A N 2.612 125.457 122.820 0.042 0.000 2.599 71 A HA 0.777 5.096 4.320 -0.002 0.000 0.290 71 A C -1.720 175.882 177.584 0.029 0.000 1.101 71 A CA -0.758 51.302 52.037 0.038 0.000 0.674 71 A CB 1.356 20.381 19.000 0.041 0.000 1.277 71 A HN 0.752 nan 8.150 nan 0.000 0.419 72 I N -0.143 120.443 120.570 0.028 0.000 2.710 72 I HA 0.669 4.838 4.170 -0.002 0.000 0.290 72 I C -0.266 175.870 176.117 0.031 0.000 1.318 72 I CA 0.555 61.872 61.300 0.028 0.000 1.045 72 I CB 1.856 39.871 38.000 0.026 0.000 1.307 72 I HN 1.605 nan 8.210 nan 0.000 0.424 73 G N 3.649 112.471 108.800 0.036 0.000 2.341 73 G HA2 0.276 4.234 3.960 -0.002 0.000 0.299 73 G HA3 0.276 4.234 3.960 -0.002 0.000 0.299 73 G C -1.302 173.631 174.900 0.055 0.000 1.274 73 G CA -0.533 44.592 45.100 0.042 0.000 0.853 73 G HN 0.473 nan 8.290 nan 0.000 0.493 74 T N 0.336 114.926 114.554 0.059 0.000 2.870 74 T HA 0.491 4.839 4.350 -0.002 0.000 0.300 74 T C -0.120 174.627 174.700 0.078 0.000 0.989 74 T CA 0.164 62.312 62.100 0.079 0.000 1.139 74 T CB 1.124 70.034 68.868 0.070 0.000 0.920 74 T HN 0.612 nan 8.240 nan 0.000 0.537 75 V N 4.996 124.977 119.914 0.111 0.000 2.588 75 V HA 0.458 4.576 4.120 -0.002 0.000 0.304 75 V C -0.302 175.879 176.094 0.146 0.000 1.042 75 V CA -0.921 61.434 62.300 0.092 0.000 0.877 75 V CB 1.821 33.674 31.823 0.051 0.000 0.996 75 V HN 0.702 nan 8.190 nan 0.000 0.425 76 L N 4.729 126.013 121.223 0.101 0.000 2.295 76 L HA 0.686 5.025 4.340 -0.002 0.000 0.285 76 L C -0.637 176.283 176.870 0.084 0.000 1.035 76 L CA -0.814 54.092 54.840 0.110 0.000 0.806 76 L CB 1.815 43.915 42.059 0.068 0.000 1.214 76 L HN 0.328 nan 8.230 nan 0.000 0.426 77 V N 2.040 122.016 119.914 0.104 0.000 2.417 77 V HA 0.921 5.039 4.120 -0.002 0.000 0.291 77 V C 0.411 176.500 176.094 -0.009 0.000 1.024 77 V CA -0.237 62.085 62.300 0.036 0.000 0.861 77 V CB 1.332 33.183 31.823 0.046 0.000 0.985 77 V HN 0.987 nan 8.190 nan 0.000 0.436 78 G N 4.802 113.589 108.800 -0.021 0.000 2.495 78 G HA2 0.535 4.494 3.960 -0.002 0.000 0.294 78 G HA3 0.535 4.494 3.960 -0.002 0.000 0.294 78 G C -3.254 171.631 174.900 -0.024 0.000 1.397 78 G CA -0.744 44.339 45.100 -0.029 0.000 0.790 78 G HN 0.418 nan 8.290 nan 0.000 0.486 79 P HA 0.219 nan 4.420 nan 0.000 0.252 79 P C -0.255 177.037 177.300 -0.013 0.000 1.727 79 P CA 0.368 63.458 63.100 -0.016 0.000 1.134 79 P CB 0.408 32.101 31.700 -0.012 0.000 1.876 80 T N 3.092 117.637 114.554 -0.016 0.000 2.855 80 T HA 0.412 4.761 4.350 -0.002 0.000 0.281 80 T C -1.180 173.510 174.700 -0.016 0.000 1.007 80 T CA -2.244 59.846 62.100 -0.016 0.000 1.009 80 T CB 1.112 69.970 68.868 -0.017 0.000 0.983 80 T HN 0.075 nan 8.240 nan 0.000 0.455 81 P HA 0.059 nan 4.420 nan 0.000 0.223 81 P C 0.266 177.557 177.300 -0.014 0.000 1.151 81 P CA 0.691 63.783 63.100 -0.014 0.000 0.787 81 P CB -0.125 31.567 31.700 -0.013 0.000 0.788 82 V N -3.994 115.911 119.914 -0.015 0.000 3.049 82 V HA 0.522 4.640 4.120 -0.002 0.000 0.309 82 V C -0.803 175.282 176.094 -0.016 0.000 1.148 82 V CA -1.443 60.848 62.300 -0.015 0.000 0.990 82 V CB 1.851 33.665 31.823 -0.014 0.000 1.039 82 V HN -0.206 nan 8.190 nan 0.000 0.430 83 N N 2.155 120.845 118.700 -0.015 0.000 2.497 83 N HA 0.558 5.296 4.740 -0.002 0.000 0.271 83 N C -0.832 174.669 175.510 -0.014 0.000 1.142 83 N CA 0.127 53.168 53.050 -0.016 0.000 0.965 83 N CB 1.527 40.004 38.487 -0.016 0.000 1.077 83 N HN 0.738 nan 8.380 nan 0.000 0.462 84 I N 3.095 123.657 120.570 -0.014 0.000 2.418 84 I HA 0.271 4.440 4.170 -0.002 0.000 0.287 84 I C -0.347 175.763 176.117 -0.011 0.000 1.008 84 I CA -0.693 60.599 61.300 -0.014 0.000 1.104 84 I CB 1.614 39.604 38.000 -0.017 0.000 1.264 84 I HN 0.169 nan 8.210 nan 0.000 0.438 85 I N 5.627 126.190 120.570 -0.011 0.000 2.304 85 I HA 0.348 4.517 4.170 -0.002 0.000 0.291 85 I C 0.911 177.022 176.117 -0.009 0.000 1.018 85 I CA 0.083 61.378 61.300 -0.008 0.000 1.260 85 I CB 0.675 38.669 38.000 -0.010 0.000 1.390 85 I HN 0.594 nan 8.210 nan 0.000 0.475 86 G N 5.804 114.602 108.800 -0.005 0.000 2.537 86 G HA2 0.362 4.320 3.960 -0.002 0.000 0.297 86 G HA3 0.362 4.320 3.960 -0.002 0.000 0.297 86 G C 0.913 175.812 174.900 -0.002 0.000 1.310 86 G CA -0.534 44.563 45.100 -0.005 0.000 1.027 86 G HN 0.584 nan 8.290 nan 0.000 0.505 87 R N 0.164 120.663 120.500 -0.002 0.000 2.127 87 R HA -0.147 4.191 4.340 -0.002 0.000 0.238 87 R C 2.376 178.680 176.300 0.006 0.000 1.134 87 R CA 1.481 57.581 56.100 0.001 0.000 0.975 87 R CB -0.202 30.099 30.300 0.002 0.000 0.865 87 R HN 0.714 nan 8.270 nan 0.000 0.447 88 N N 0.844 119.549 118.700 0.010 0.000 2.205 88 N HA -0.187 4.551 4.740 -0.002 0.000 0.186 88 N C 1.368 176.888 175.510 0.016 0.000 1.015 88 N CA 1.413 54.472 53.050 0.015 0.000 0.862 88 N CB -0.069 38.430 38.487 0.020 0.000 0.986 88 N HN 0.172 nan 8.380 nan 0.000 0.429 89 L N 0.259 121.490 121.223 0.013 0.000 2.470 89 L HA 0.321 4.660 4.340 -0.002 0.000 0.219 89 L C 2.428 179.303 176.870 0.007 0.000 1.071 89 L CA 0.279 55.127 54.840 0.013 0.000 0.850 89 L CB -0.523 41.544 42.059 0.013 0.000 1.040 89 L HN 0.034 nan 8.230 nan 0.000 0.475 90 L N -0.547 120.676 121.223 -0.001 0.000 2.046 90 L HA -0.211 4.128 4.340 -0.002 0.000 0.208 90 L C 2.458 179.324 176.870 -0.006 0.000 1.077 90 L CA 1.855 56.689 54.840 -0.010 0.000 0.747 90 L CB -1.054 40.996 42.059 -0.014 0.000 0.896 90 L HN 0.406 nan 8.230 nan 0.000 0.432 91 T N -3.254 111.302 114.554 0.003 0.000 2.833 91 T HA -0.248 4.101 4.350 -0.002 0.000 0.269 91 T C 1.742 176.450 174.700 0.014 0.000 1.054 91 T CA 1.085 63.189 62.100 0.007 0.000 1.135 91 T CB -0.329 68.545 68.868 0.010 0.000 0.869 91 T HN 0.387 nan 8.240 nan 0.000 0.466 92 Q N 0.915 120.726 119.800 0.019 0.000 2.224 92 Q HA 0.101 4.440 4.340 -0.002 0.000 0.203 92 Q C 2.171 178.199 176.000 0.047 0.000 0.970 92 Q CA 1.176 56.997 55.803 0.030 0.000 0.865 92 Q CB -0.417 28.340 28.738 0.032 0.000 0.922 92 Q HN 0.860 nan 8.270 nan 0.000 0.445 93 I N -3.824 116.767 120.570 0.034 0.000 3.904 93 I HA 0.392 4.561 4.170 -0.002 0.000 0.333 93 I C 0.704 176.830 176.117 0.014 0.000 1.361 93 I CA -0.053 61.277 61.300 0.050 0.000 1.116 93 I CB -0.215 37.767 38.000 -0.029 0.000 1.028 93 I HN 0.044 nan 8.210 nan 0.000 0.398 97 L N 1.667 122.912 121.223 0.037 0.000 2.307 97 L HA 0.675 5.013 4.340 -0.002 0.000 0.282 97 L C -0.529 176.402 176.870 0.101 0.000 1.051 97 L CA -0.724 54.163 54.840 0.079 0.000 0.804 97 L CB 1.197 43.327 42.059 0.118 0.000 1.197 97 L HN 0.742 nan 8.230 nan 0.000 0.431 98 N N 3.268 122.048 118.700 0.133 0.000 2.310 98 N HA 0.718 5.457 4.740 -0.002 0.000 0.292 98 N C -1.246 174.391 175.510 0.212 0.000 1.049 98 N CA -0.466 52.633 53.050 0.083 0.000 0.849 98 N CB 2.004 40.503 38.487 0.019 0.000 1.532 98 N HN 0.384 nan 8.380 nan 0.000 0.479 99 F N 0.000 119.932 119.950 -0.030 0.000 2.286 99 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 99 F CA 0.000 57.981 58.000 -0.032 0.000 1.383 99 F CB 0.000 38.975 39.000 -0.042 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574