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 3i7e_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIRIGGQLK EALLDTGADD TVLEEMNLPG KWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIPVEICGHK AIGTVLVGPT PVNIIGRNLL TQIGCTLNF 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 0.000 177.312 177.300 0.019 0.000 1.155 1 P CA 0.000 63.119 63.100 0.032 0.000 0.800 1 P CB 0.000 31.726 31.700 0.043 0.000 0.726 2 Q N 0.781 120.598 119.800 0.027 0.000 2.340 2 Q HA 0.634 4.842 4.340 -0.219 0.000 0.259 2 Q C -0.968 175.055 176.000 0.037 0.000 0.964 2 Q CA -0.458 55.362 55.803 0.029 0.000 0.900 2 Q CB 0.537 29.297 28.738 0.036 0.000 1.228 2 Q HN 0.341 nan 8.270 nan 0.000 0.449 3 I N 4.139 124.727 120.570 0.029 0.000 2.362 3 I HA 0.287 4.326 4.170 -0.219 0.000 0.289 3 I C 0.424 176.557 176.117 0.026 0.000 0.994 3 I CA -0.779 60.541 61.300 0.033 0.000 1.158 3 I CB 1.715 39.726 38.000 0.018 0.000 1.315 3 I HN 0.668 nan 8.210 nan 0.000 0.451 4 T N 3.560 118.150 114.554 0.059 0.000 2.847 4 T HA 0.515 4.733 4.350 -0.219 0.000 0.279 4 T C 0.391 175.058 174.700 -0.054 0.000 0.984 4 T CA -0.631 61.486 62.100 0.030 0.000 0.988 4 T CB 1.386 70.395 68.868 0.235 0.000 1.040 4 T HN 0.481 nan 8.240 nan 0.000 0.528 5 L N -0.314 120.744 121.223 -0.275 0.000 3.110 5 L HA 0.339 4.548 4.340 -0.219 0.000 0.266 5 L C 0.778 177.496 176.870 -0.255 0.000 1.257 5 L CA -0.587 54.107 54.840 -0.243 0.000 1.038 5 L CB -0.220 41.684 42.059 -0.258 0.000 1.395 5 L HN 0.756 nan 8.230 nan 0.000 0.566 6 W N 0.668 121.962 121.300 -0.009 0.000 2.519 6 W HA 0.018 4.547 4.660 -0.218 0.000 0.266 6 W C 1.287 177.801 176.519 -0.009 0.000 1.253 6 W CA 0.216 57.555 57.345 -0.010 0.000 1.274 6 W CB 0.123 29.579 29.460 -0.006 0.000 1.114 6 W HN 0.019 nan 8.180 nan 0.000 0.596 7 K N 0.255 120.757 120.400 0.170 0.000 2.395 7 K HA 0.410 4.599 4.320 -0.219 0.000 0.247 7 K C -0.097 176.528 176.600 0.041 0.000 0.973 7 K CA -0.893 55.454 56.287 0.099 0.000 0.828 7 K CB 1.261 33.821 32.500 0.100 0.000 1.272 7 K HN -0.321 nan 8.250 nan 0.000 0.439 8 R N 2.229 122.745 120.500 0.025 0.000 2.522 8 R HA 0.063 4.271 4.340 -0.219 0.000 0.284 8 R C -1.916 174.388 176.300 0.007 0.000 1.032 8 R CA -1.192 54.911 56.100 0.005 0.000 1.049 8 R CB 0.329 30.631 30.300 0.004 0.000 0.956 8 R HN 0.396 nan 8.270 nan 0.000 0.422 9 P HA 0.019 nan 4.420 nan 0.000 0.235 9 P C -0.828 176.473 177.300 0.002 0.000 1.765 9 P CA -0.081 63.019 63.100 -0.000 0.000 1.034 9 P CB 0.148 31.841 31.700 -0.012 0.000 1.984 10 L N 3.146 124.373 121.223 0.007 0.000 2.305 10 L HA 0.342 4.551 4.340 -0.219 0.000 0.281 10 L C 0.712 177.588 176.870 0.010 0.000 1.085 10 L CA -0.499 54.345 54.840 0.006 0.000 0.813 10 L CB 1.308 43.371 42.059 0.006 0.000 1.157 10 L HN 0.108 nan 8.230 nan 0.000 0.436 11 V N 0.089 120.008 119.914 0.009 0.000 3.130 11 V HA 0.725 4.713 4.120 -0.219 0.000 0.310 11 V C -0.084 176.016 176.094 0.011 0.000 1.158 11 V CA -0.718 61.590 62.300 0.014 0.000 1.029 11 V CB 1.939 33.774 31.823 0.019 0.000 1.057 11 V HN 0.689 nan 8.190 nan 0.000 0.436 12 T N 4.078 118.639 114.554 0.013 0.000 2.806 12 T HA 0.714 4.933 4.350 -0.219 0.000 0.290 12 T C -0.016 174.690 174.700 0.009 0.000 0.966 12 T CA 0.090 62.194 62.100 0.008 0.000 1.060 12 T CB 0.645 69.517 68.868 0.006 0.000 0.927 12 T HN 0.966 nan 8.240 nan 0.000 0.485 13 I N -0.044 120.528 120.570 0.003 0.000 2.957 13 I HA 0.780 4.819 4.170 -0.219 0.000 0.310 13 I C -0.400 175.715 176.117 -0.004 0.000 1.063 13 I CA -1.502 59.800 61.300 0.003 0.000 1.033 13 I CB 2.171 40.171 38.000 0.001 0.000 1.230 13 I HN 0.407 nan 8.210 nan 0.000 0.447 14 R N 4.323 124.820 120.500 -0.005 0.000 2.451 14 R HA 0.725 4.934 4.340 -0.219 0.000 0.307 14 R C -2.012 174.279 176.300 -0.016 0.000 0.965 14 R CA -0.566 55.528 56.100 -0.011 0.000 0.865 14 R CB 1.605 31.900 30.300 -0.009 0.000 1.174 14 R HN 0.933 nan 8.270 nan 0.000 0.455 15 I N 2.864 123.418 120.570 -0.026 0.000 2.686 15 I HA 0.392 4.431 4.170 -0.219 0.000 0.295 15 I C 0.496 176.584 176.117 -0.048 0.000 1.114 15 I CA -0.072 61.205 61.300 -0.038 0.000 1.038 15 I CB 2.078 40.048 38.000 -0.049 0.000 1.238 15 I HN 0.898 nan 8.210 nan 0.000 0.420 16 G N 4.720 113.490 108.800 -0.051 0.000 2.379 16 G HA2 -0.138 3.690 3.960 -0.219 0.000 0.297 16 G HA3 -0.138 3.690 3.960 -0.219 0.000 0.297 16 G C 1.030 175.908 174.900 -0.037 0.000 1.004 16 G CA 0.696 45.764 45.100 -0.053 0.000 0.921 16 G HN 2.007 nan 8.290 nan 0.000 0.511 17 G N -1.799 106.985 108.800 -0.026 0.000 2.234 17 G HA2 -0.184 3.645 3.960 -0.219 0.000 0.260 17 G HA3 -0.184 3.645 3.960 -0.219 0.000 0.260 17 G C 0.446 175.334 174.900 -0.020 0.000 0.987 17 G CA 1.519 46.607 45.100 -0.020 0.000 0.625 17 G HN 1.937 nan 8.290 nan 0.000 0.532 18 Q N -0.064 119.721 119.800 -0.025 0.000 2.301 18 Q HA 0.812 5.021 4.340 -0.219 0.000 0.267 18 Q C -0.286 175.701 176.000 -0.021 0.000 1.035 18 Q CA -1.204 54.585 55.803 -0.023 0.000 0.856 18 Q CB 1.881 30.603 28.738 -0.026 0.000 1.337 18 Q HN 0.298 nan 8.270 nan 0.000 0.450 19 L N 1.662 122.875 121.223 -0.017 0.000 2.312 19 L HA 0.545 4.754 4.340 -0.219 0.000 0.281 19 L C -0.231 176.630 176.870 -0.015 0.000 1.070 19 L CA -0.441 54.391 54.840 -0.014 0.000 0.805 19 L CB 0.943 42.996 42.059 -0.010 0.000 1.174 19 L HN 0.657 nan 8.230 nan 0.000 0.434 20 K N 2.281 122.672 120.400 -0.014 0.000 2.509 20 K HA 0.494 4.682 4.320 -0.219 0.000 0.266 20 K C -1.284 175.310 176.600 -0.009 0.000 0.987 20 K CA -0.992 55.286 56.287 -0.014 0.000 0.868 20 K CB 2.457 34.944 32.500 -0.021 0.000 1.421 20 K HN 0.413 nan 8.250 nan 0.000 0.444 21 E N 0.716 120.911 120.200 -0.009 0.000 2.175 21 E HA 0.551 4.770 4.350 -0.219 0.000 0.278 21 E C -1.161 175.435 176.600 -0.007 0.000 0.969 21 E CA -0.636 55.761 56.400 -0.005 0.000 0.796 21 E CB 1.985 31.682 29.700 -0.004 0.000 1.104 21 E HN 0.599 nan 8.360 nan 0.000 0.395 22 A N 2.870 125.688 122.820 -0.004 0.000 2.515 22 A HA 0.562 4.750 4.320 -0.219 0.000 0.296 22 A C -1.521 176.061 177.584 -0.004 0.000 1.094 22 A CA -0.709 51.324 52.037 -0.006 0.000 0.718 22 A CB 1.273 20.269 19.000 -0.006 0.000 1.307 22 A HN 0.471 nan 8.150 nan 0.000 0.408 23 L N 1.336 122.554 121.223 -0.008 0.000 2.275 23 L HA 0.551 4.759 4.340 -0.219 0.000 0.288 23 L C -0.997 175.867 176.870 -0.010 0.000 1.046 23 L CA -0.564 54.271 54.840 -0.009 0.000 0.805 23 L CB 1.055 43.107 42.059 -0.012 0.000 1.193 23 L HN 0.567 nan 8.230 nan 0.000 0.426 24 L N 5.036 126.252 121.223 -0.010 0.000 2.456 24 L HA 0.244 4.453 4.340 -0.219 0.000 0.277 24 L C -0.275 176.584 176.870 -0.018 0.000 1.124 24 L CA 0.447 55.279 54.840 -0.013 0.000 0.880 24 L CB -0.089 41.963 42.059 -0.013 0.000 1.192 24 L HN 0.541 nan 8.230 nan 0.000 0.463 25 D N 1.458 121.847 120.400 -0.018 0.000 2.438 25 D HA 0.137 4.646 4.640 -0.219 0.000 0.257 25 D C 1.193 177.481 176.300 -0.021 0.000 1.148 25 D CA -0.117 53.870 54.000 -0.022 0.000 0.902 25 D CB 1.088 41.875 40.800 -0.022 0.000 1.062 25 D HN 0.617 nan 8.370 nan 0.000 0.518 26 T N -0.391 114.149 114.554 -0.024 0.000 3.007 26 T HA 0.008 4.227 4.350 -0.219 0.000 0.270 26 T C 1.715 176.402 174.700 -0.021 0.000 1.107 26 T CA 0.703 62.791 62.100 -0.020 0.000 1.118 26 T CB 0.060 68.917 68.868 -0.019 0.000 0.889 26 T HN 0.286 nan 8.240 nan 0.000 0.506 27 G N 0.640 109.424 108.800 -0.027 0.000 2.920 27 G HA2 0.486 4.314 3.960 -0.219 0.000 0.208 27 G HA3 0.486 4.314 3.960 -0.219 0.000 0.208 27 G C 0.441 175.325 174.900 -0.027 0.000 1.159 27 G CA 0.033 45.116 45.100 -0.028 0.000 0.784 27 G HN 0.818 nan 8.290 nan 0.000 0.535 28 A N 0.368 123.175 122.820 -0.023 0.000 2.276 28 A HA 0.551 4.739 4.320 -0.219 0.000 0.316 28 A C 0.572 178.148 177.584 -0.013 0.000 1.229 28 A CA -0.493 51.532 52.037 -0.021 0.000 0.851 28 A CB 0.943 19.931 19.000 -0.021 0.000 1.165 28 A HN 0.030 nan 8.150 nan 0.000 0.513 29 D N 0.832 121.225 120.400 -0.012 0.000 2.149 29 D HA -0.026 4.482 4.640 -0.219 0.000 0.201 29 D C 0.033 176.334 176.300 0.002 0.000 0.972 29 D CA 1.472 55.470 54.000 -0.004 0.000 0.835 29 D CB 0.242 41.041 40.800 -0.001 0.000 0.966 29 D HN 0.628 nan 8.370 nan 0.000 0.476 30 D N -0.425 119.975 120.400 0.001 0.000 2.340 30 D HA 0.256 4.765 4.640 -0.219 0.000 0.243 30 D C -0.354 175.949 176.300 0.005 0.000 0.988 30 D CA -0.267 53.738 54.000 0.008 0.000 0.959 30 D CB 1.597 42.406 40.800 0.015 0.000 1.226 30 D HN -0.258 nan 8.370 nan 0.000 0.509 31 T N 0.610 115.172 114.554 0.012 0.000 2.743 31 T HA 0.400 4.619 4.350 -0.219 0.000 0.292 31 T C -0.410 174.297 174.700 0.012 0.000 0.972 31 T CA -0.516 61.589 62.100 0.009 0.000 0.967 31 T CB 0.758 69.633 68.868 0.012 0.000 0.926 31 T HN 0.196 nan 8.240 nan 0.000 0.459 32 V N 6.516 126.431 119.914 0.002 0.000 2.577 32 V HA 0.734 4.722 4.120 -0.219 0.000 0.303 32 V C -1.406 174.683 176.094 -0.009 0.000 1.042 32 V CA -0.832 61.469 62.300 0.002 0.000 0.872 32 V CB 1.156 32.979 31.823 -0.001 0.000 0.998 32 V HN 0.782 nan 8.190 nan 0.000 0.423 33 L N 4.199 125.415 121.223 -0.013 0.000 2.319 33 L HA 0.666 4.874 4.340 -0.219 0.000 0.267 33 L C 0.279 177.131 176.870 -0.030 0.000 1.011 33 L CA -0.895 53.930 54.840 -0.025 0.000 0.818 33 L CB 1.989 44.026 42.059 -0.037 0.000 1.316 33 L HN 0.619 nan 8.230 nan 0.000 0.432 34 E N 0.749 120.930 120.200 -0.032 0.000 2.422 34 E HA 0.006 4.225 4.350 -0.219 0.000 0.260 34 E C -0.378 176.195 176.600 -0.045 0.000 1.108 34 E CA -0.263 56.117 56.400 -0.034 0.000 0.943 34 E CB 0.443 30.125 29.700 -0.030 0.000 0.961 34 E HN 0.309 nan 8.360 nan 0.000 0.443 35 E N 1.808 121.980 120.200 -0.046 0.000 2.529 35 E HA -0.026 4.193 4.350 -0.219 0.000 0.259 35 E C -0.146 176.416 176.600 -0.062 0.000 0.966 35 E CA 0.851 57.216 56.400 -0.059 0.000 0.937 35 E CB 0.243 29.910 29.700 -0.054 0.000 0.923 35 E HN 0.398 nan 8.360 nan 0.000 0.468 36 M N 1.200 120.751 119.600 -0.081 0.000 2.773 36 M HA 0.395 4.744 4.480 -0.219 0.000 0.270 36 M C -1.158 175.080 176.300 -0.104 0.000 1.238 36 M CA -0.958 54.291 55.300 -0.085 0.000 0.832 36 M CB 1.592 34.135 32.600 -0.094 0.000 1.672 36 M HN -0.008 nan 8.290 nan 0.000 0.480 37 N N 2.062 120.711 118.700 -0.086 0.000 2.414 37 N HA 0.546 5.155 4.740 -0.219 0.000 0.256 37 N C -1.546 173.889 175.510 -0.124 0.000 1.029 37 N CA -0.310 52.697 53.050 -0.071 0.000 0.948 37 N CB 1.627 40.096 38.487 -0.029 0.000 1.102 37 N HN 0.507 nan 8.380 nan 0.000 0.496 38 L N 3.309 124.421 121.223 -0.187 0.000 2.410 38 L HA 0.470 4.679 4.340 -0.219 0.000 0.270 38 L C -2.076 174.759 176.870 -0.058 0.000 0.983 38 L CA -1.890 52.773 54.840 -0.295 0.000 0.822 38 L CB 2.453 44.014 42.059 -0.831 0.000 1.285 38 L HN 0.267 nan 8.230 nan 0.000 0.409 39 P HA 0.342 nan 4.420 nan 0.000 0.272 39 P C 0.011 177.446 177.300 0.225 0.000 1.230 39 P CA 0.313 63.482 63.100 0.115 0.000 0.788 39 P CB 1.034 32.771 31.700 0.061 0.000 0.949 40 G N 0.771 109.707 108.800 0.226 0.000 2.663 40 G HA2 0.019 3.847 3.960 -0.219 0.000 0.686 40 G HA3 0.019 3.847 3.960 -0.219 0.000 0.686 40 G C -0.967 174.090 174.900 0.262 0.000 1.288 40 G CA -0.417 44.823 45.100 0.233 0.000 0.836 40 G HN 0.855 nan 8.290 nan 0.000 0.584 41 K N -0.134 120.340 120.400 0.124 0.000 2.168 41 K HA 0.766 4.954 4.320 -0.219 0.000 0.258 41 K C 0.501 177.068 176.600 -0.055 0.000 1.010 41 K CA -0.180 56.101 56.287 -0.011 0.000 0.929 41 K CB 0.935 33.386 32.500 -0.082 0.000 0.998 41 K HN 1.297 nan 8.250 nan 0.000 0.479 42 W N 0.215 121.329 121.300 -0.310 0.000 3.083 42 W HA 0.531 5.052 4.660 -0.232 0.000 0.333 42 W C -1.483 174.872 176.519 -0.273 0.000 1.217 42 W CA -0.964 56.068 57.345 -0.522 0.000 1.170 42 W CB 1.053 29.884 29.460 -1.048 0.000 1.437 42 W HN 0.736 nan 8.180 nan 0.000 0.557 43 K N 3.162 123.620 120.400 0.096 0.000 2.378 43 K HA 0.469 4.657 4.320 -0.219 0.000 0.252 43 K C -2.663 174.106 176.600 0.282 0.000 0.931 43 K CA -1.694 54.611 56.287 0.030 0.000 0.794 43 K CB 2.785 35.270 32.500 -0.024 0.000 1.181 43 K HN 0.060 nan 8.250 nan 0.000 0.425 44 P HA 0.140 nan 4.420 nan 0.000 0.271 44 P C -1.105 176.285 177.300 0.151 0.000 1.218 44 P CA -0.151 63.132 63.100 0.305 0.000 0.780 44 P CB 0.827 32.679 31.700 0.253 0.000 0.901 45 K N 1.508 121.984 120.400 0.126 0.000 2.533 45 K HA 0.598 4.787 4.320 -0.219 0.000 0.284 45 K C -0.888 175.768 176.600 0.094 0.000 1.025 45 K CA -0.910 55.433 56.287 0.093 0.000 0.900 45 K CB 2.079 34.631 32.500 0.086 0.000 1.519 45 K HN 0.433 nan 8.250 nan 0.000 0.432 46 M N 1.786 121.449 119.600 0.105 0.000 2.393 46 M HA 0.517 4.865 4.480 -0.219 0.000 0.299 46 M C -1.507 174.920 176.300 0.211 0.000 1.103 46 M CA -0.632 54.761 55.300 0.154 0.000 0.910 46 M CB 1.643 34.326 32.600 0.138 0.000 1.659 46 M HN 0.573 nan 8.290 nan 0.000 0.445 47 I N 0.608 121.306 120.570 0.212 0.000 2.865 47 I HA 1.042 5.080 4.170 -0.219 0.000 0.302 47 I C -0.368 175.706 176.117 -0.071 0.000 1.140 47 I CA -0.696 60.673 61.300 0.115 0.000 1.021 47 I CB 2.242 40.260 38.000 0.030 0.000 1.233 47 I HN 0.632 nan 8.210 nan 0.000 0.427 48 G N 1.166 109.712 108.800 -0.424 0.000 2.473 48 G HA2 0.814 4.642 3.960 -0.219 0.000 0.321 48 G HA3 0.814 4.642 3.960 -0.219 0.000 0.321 48 G C -0.776 173.867 174.900 -0.428 0.000 1.200 48 G CA -0.543 44.033 45.100 -0.873 0.000 0.963 48 G HN 1.059 nan 8.290 nan 0.000 0.483 49 G N -0.881 107.711 108.800 -0.347 0.000 3.166 49 G HA2 0.471 4.299 3.960 -0.219 0.000 0.267 49 G HA3 0.471 4.299 3.960 -0.219 0.000 0.267 49 G C 0.900 175.697 174.900 -0.171 0.000 1.256 49 G CA -0.035 44.948 45.100 -0.195 0.000 0.859 49 G HN 0.843 nan 8.290 nan 0.000 0.590 50 I N -0.992 119.513 120.570 -0.108 0.000 2.493 50 I HA 0.176 4.214 4.170 -0.219 0.000 0.254 50 I C 2.070 178.145 176.117 -0.070 0.000 1.160 50 I CA 1.712 62.964 61.300 -0.080 0.000 1.445 50 I CB -0.539 37.429 38.000 -0.054 0.000 1.086 50 I HN 0.400 nan 8.210 nan 0.000 0.433 51 G N -0.569 108.188 108.800 -0.071 0.000 3.126 51 G HA2 0.588 4.416 3.960 -0.219 0.000 0.224 51 G HA3 0.588 4.416 3.960 -0.219 0.000 0.224 51 G C 0.606 175.484 174.900 -0.037 0.000 1.142 51 G CA 0.306 45.380 45.100 -0.043 0.000 0.759 51 G HN 0.899 nan 8.290 nan 0.000 0.550 52 G N -0.839 107.904 108.800 -0.095 0.000 2.325 52 G HA2 0.212 4.041 3.960 -0.219 0.000 0.285 52 G HA3 0.212 4.041 3.960 -0.219 0.000 0.285 52 G C -1.192 173.586 174.900 -0.204 0.000 1.303 52 G CA -1.175 43.891 45.100 -0.057 0.000 0.970 52 G HN 0.123 nan 8.290 nan 0.000 0.490 53 F N 0.541 120.493 119.950 0.002 0.000 2.432 53 F HA 0.814 5.348 4.527 0.012 0.000 0.329 53 F C 1.079 176.881 175.800 0.003 0.000 1.076 53 F CA -0.311 57.691 58.000 0.004 0.000 1.018 53 F CB 1.784 40.787 39.000 0.006 0.000 1.201 53 F HN 0.625 nan 8.300 nan 0.000 0.489 54 I N -1.423 119.249 120.570 0.171 0.000 2.969 54 I HA 0.560 4.598 4.170 -0.219 0.000 0.307 54 I C -1.422 174.756 176.117 0.102 0.000 1.149 54 I CA -1.199 60.161 61.300 0.099 0.000 1.008 54 I CB 2.318 40.342 38.000 0.040 0.000 1.232 54 I HN 0.381 nan 8.210 nan 0.000 0.435 55 K N 2.929 123.370 120.400 0.067 0.000 2.201 55 K HA 0.684 4.872 4.320 -0.219 0.000 0.278 55 K C -0.800 175.817 176.600 0.029 0.000 1.027 55 K CA -0.630 55.692 56.287 0.058 0.000 0.909 55 K CB 1.869 34.398 32.500 0.048 0.000 1.062 55 K HN 0.599 nan 8.250 nan 0.000 0.465 56 V N 0.229 120.162 119.914 0.033 0.000 3.102 56 V HA 0.603 4.592 4.120 -0.219 0.000 0.312 56 V C -0.881 175.204 176.094 -0.015 0.000 1.135 56 V CA -1.313 60.987 62.300 -0.000 0.000 1.022 56 V CB 1.934 33.772 31.823 0.025 0.000 1.056 56 V HN 0.687 nan 8.190 nan 0.000 0.436 57 R N 1.435 121.876 120.500 -0.097 0.000 2.346 57 R HA 0.527 4.735 4.340 -0.219 0.000 0.311 57 R C -0.662 175.641 176.300 0.005 0.000 0.983 57 R CA -0.448 55.546 56.100 -0.178 0.000 0.880 57 R CB 1.778 31.634 30.300 -0.740 0.000 1.100 57 R HN 0.876 nan 8.270 nan 0.000 0.453 58 Q N 3.244 123.084 119.800 0.066 0.000 2.340 58 Q HA 0.230 4.439 4.340 -0.219 0.000 0.259 58 Q C -1.480 174.525 176.000 0.009 0.000 0.964 58 Q CA -0.504 55.349 55.803 0.084 0.000 0.900 58 Q CB 0.845 29.636 28.738 0.088 0.000 1.228 58 Q HN 0.549 nan 8.270 nan 0.000 0.449 59 Y N 2.382 122.748 120.300 0.110 0.000 2.335 59 Y HA 0.306 4.725 4.550 -0.219 0.000 0.338 59 Y C -0.104 175.839 175.900 0.072 0.000 0.977 59 Y CA -0.794 57.371 58.100 0.108 0.000 1.114 59 Y CB 1.454 39.963 38.460 0.081 0.000 1.182 59 Y HN 0.568 nan 8.280 nan 0.000 0.463 60 D N 1.874 122.388 120.400 0.190 0.000 2.277 60 D HA 0.140 4.649 4.640 -0.219 0.000 0.250 60 D C -0.253 176.113 176.300 0.111 0.000 1.032 60 D CA -0.448 53.625 54.000 0.121 0.000 0.947 60 D CB 1.340 42.187 40.800 0.078 0.000 1.159 60 D HN 0.581 nan 8.370 nan 0.000 0.460 61 Q N -0.068 119.779 119.800 0.078 0.000 2.416 61 Q HA -0.185 4.024 4.340 -0.219 0.000 0.319 61 Q C -0.644 175.394 176.000 0.064 0.000 1.318 61 Q CA 0.290 56.130 55.803 0.061 0.000 0.915 61 Q CB -0.516 28.253 28.738 0.052 0.000 1.184 61 Q HN 0.327 nan 8.270 nan 0.000 0.444 62 I N 1.713 122.323 120.570 0.066 0.000 2.396 62 I HA 0.283 4.322 4.170 -0.219 0.000 0.292 62 I C -1.776 174.357 176.117 0.027 0.000 0.999 62 I CA -2.165 59.164 61.300 0.047 0.000 1.310 62 I CB 0.838 38.861 38.000 0.038 0.000 1.404 62 I HN 0.066 nan 8.210 nan 0.000 0.496 63 P HA 0.276 nan 4.420 nan 0.000 0.286 63 P C -0.849 176.452 177.300 0.003 0.000 1.269 63 P CA -0.264 62.843 63.100 0.011 0.000 0.787 63 P CB 2.181 33.887 31.700 0.009 0.000 0.920 64 V N 2.743 122.662 119.914 0.008 0.000 2.851 64 V HA 0.368 4.357 4.120 -0.219 0.000 0.307 64 V C -1.145 174.958 176.094 0.015 0.000 1.129 64 V CA -0.695 61.608 62.300 0.005 0.000 0.932 64 V CB 2.318 34.143 31.823 0.004 0.000 1.024 64 V HN 0.465 nan 8.190 nan 0.000 0.426 65 E N 5.096 125.303 120.200 0.012 0.000 2.145 65 E HA 0.582 4.800 4.350 -0.219 0.000 0.270 65 E C -1.140 175.478 176.600 0.031 0.000 0.906 65 E CA -0.418 55.995 56.400 0.021 0.000 0.761 65 E CB 1.745 31.448 29.700 0.006 0.000 1.116 65 E HN 0.651 nan 8.360 nan 0.000 0.408 66 I N 3.321 123.927 120.570 0.060 0.000 2.359 66 I HA 0.168 4.207 4.170 -0.219 0.000 0.284 66 I C -0.116 176.071 176.117 0.116 0.000 1.018 66 I CA -0.618 60.722 61.300 0.068 0.000 1.173 66 I CB 1.178 39.213 38.000 0.058 0.000 1.326 66 I HN 0.698 nan 8.210 nan 0.000 0.462 67 C N 5.814 125.161 119.300 0.079 0.000 4.028 67 C HA -0.170 4.158 4.460 -0.219 0.000 0.300 67 C C 1.690 176.719 174.990 0.065 0.000 1.399 67 C CA 0.907 59.977 59.018 0.087 0.000 2.051 67 C CB -2.358 25.455 27.740 0.123 0.000 1.318 67 C HN 1.291 nan 8.230 nan 0.000 0.696 68 G N -1.165 107.630 108.800 -0.008 0.000 2.284 68 G HA2 -0.253 3.576 3.960 -0.219 0.000 0.247 68 G HA3 -0.253 3.576 3.960 -0.219 0.000 0.247 68 G C -0.231 174.551 174.900 -0.198 0.000 1.012 68 G CA 0.600 45.626 45.100 -0.125 0.000 0.618 68 G HN 0.862 nan 8.290 nan 0.000 0.521 69 H N 1.392 120.463 119.070 0.002 0.000 2.646 69 H HA 0.585 5.009 4.556 -0.219 0.000 0.325 69 H C 0.596 175.926 175.328 0.002 0.000 1.075 69 H CA 0.061 56.111 56.048 0.002 0.000 1.421 69 H CB 0.950 30.714 29.762 0.003 0.000 1.461 69 H HN 0.213 nan 8.280 nan 0.000 0.525 70 K N 1.813 122.266 120.400 0.089 0.000 2.185 70 K HA 0.664 4.852 4.320 -0.219 0.000 0.271 70 K C -0.641 175.993 176.600 0.058 0.000 1.013 70 K CA -0.514 55.805 56.287 0.054 0.000 0.943 70 K CB 0.999 33.516 32.500 0.029 0.000 0.998 70 K HN 0.722 nan 8.250 nan 0.000 0.468 71 A N 3.184 126.028 122.820 0.041 0.000 2.549 71 A HA 0.655 4.844 4.320 -0.219 0.000 0.297 71 A C -1.271 176.329 177.584 0.027 0.000 1.061 71 A CA -0.768 51.289 52.037 0.034 0.000 0.690 71 A CB 0.982 20.001 19.000 0.032 0.000 1.287 71 A HN 0.657 nan 8.150 nan 0.000 0.402 72 I N 1.598 122.184 120.570 0.027 0.000 2.497 72 I HA 0.641 4.679 4.170 -0.219 0.000 0.284 72 I C 0.424 176.560 176.117 0.030 0.000 1.060 72 I CA -0.131 61.186 61.300 0.027 0.000 1.071 72 I CB 2.001 40.017 38.000 0.026 0.000 1.216 72 I HN 0.966 nan 8.210 nan 0.000 0.442 73 G N 3.144 111.965 108.800 0.035 0.000 2.561 73 G HA2 0.409 4.237 3.960 -0.219 0.000 0.310 73 G HA3 0.409 4.237 3.960 -0.219 0.000 0.310 73 G C -1.210 173.722 174.900 0.054 0.000 1.292 73 G CA -0.449 44.675 45.100 0.040 0.000 0.811 73 G HN 0.261 nan 8.290 nan 0.000 0.482 74 T N 0.169 114.757 114.554 0.056 0.000 2.884 74 T HA 0.503 4.721 4.350 -0.219 0.000 0.298 74 T C -0.333 174.411 174.700 0.074 0.000 0.998 74 T CA 0.119 62.264 62.100 0.075 0.000 1.124 74 T CB 1.284 70.192 68.868 0.067 0.000 0.931 74 T HN 0.475 nan 8.240 nan 0.000 0.531 75 V N 4.793 124.771 119.914 0.106 0.000 2.638 75 V HA 0.444 4.433 4.120 -0.219 0.000 0.306 75 V C -0.471 175.705 176.094 0.138 0.000 1.052 75 V CA -0.868 61.485 62.300 0.089 0.000 0.885 75 V CB 1.830 33.683 31.823 0.051 0.000 0.999 75 V HN 0.698 nan 8.190 nan 0.000 0.424 76 L N 5.183 126.461 121.223 0.092 0.000 2.295 76 L HA 0.666 4.874 4.340 -0.219 0.000 0.285 76 L C -0.624 176.286 176.870 0.066 0.000 1.035 76 L CA -0.821 54.076 54.840 0.095 0.000 0.806 76 L CB 1.816 43.910 42.059 0.059 0.000 1.214 76 L HN 0.303 nan 8.230 nan 0.000 0.426 77 V N 2.491 122.450 119.914 0.075 0.000 2.384 77 V HA 0.897 4.885 4.120 -0.219 0.000 0.287 77 V C 0.420 176.497 176.094 -0.028 0.000 1.020 77 V CA -0.108 62.200 62.300 0.013 0.000 0.850 77 V CB 1.228 33.063 31.823 0.019 0.000 0.987 77 V HN 1.006 nan 8.190 nan 0.000 0.436 78 G N 5.479 114.261 108.800 -0.031 0.000 2.489 78 G HA2 0.459 4.287 3.960 -0.219 0.000 0.305 78 G HA3 0.459 4.287 3.960 -0.219 0.000 0.305 78 G C -3.141 171.743 174.900 -0.026 0.000 1.311 78 G CA -0.632 44.447 45.100 -0.034 0.000 0.813 78 G HN 0.378 nan 8.290 nan 0.000 0.480 79 P HA 0.186 nan 4.420 nan 0.000 0.244 79 P C -0.032 177.259 177.300 -0.015 0.000 1.723 79 P CA 0.534 63.625 63.100 -0.016 0.000 1.110 79 P CB -0.057 31.637 31.700 -0.009 0.000 1.972 80 T N 2.248 116.791 114.554 -0.018 0.000 2.902 80 T HA 0.396 4.614 4.350 -0.219 0.000 0.283 80 T C -1.212 173.477 174.700 -0.018 0.000 1.009 80 T CA -2.269 59.820 62.100 -0.019 0.000 1.051 80 T CB 1.014 69.870 68.868 -0.019 0.000 0.999 80 T HN 0.032 nan 8.240 nan 0.000 0.474 81 P HA 0.109 nan 4.420 nan 0.000 0.222 81 P C 0.203 177.493 177.300 -0.016 0.000 1.147 81 P CA 0.488 63.578 63.100 -0.016 0.000 0.790 81 P CB 0.242 31.932 31.700 -0.017 0.000 0.780 82 V N -0.716 119.188 119.914 -0.017 0.000 3.225 82 V HA 0.270 4.259 4.120 -0.219 0.000 0.293 82 V C -1.557 174.527 176.094 -0.017 0.000 1.405 82 V CA -1.085 61.205 62.300 -0.016 0.000 1.038 82 V CB 2.203 34.017 31.823 -0.014 0.000 1.123 82 V HN -0.191 nan 8.190 nan 0.000 0.447 83 N N 3.520 122.210 118.700 -0.016 0.000 2.468 83 N HA 0.378 4.986 4.740 -0.219 0.000 0.265 83 N C -0.803 174.698 175.510 -0.015 0.000 1.199 83 N CA 0.069 53.109 53.050 -0.017 0.000 0.928 83 N CB 0.999 39.476 38.487 -0.017 0.000 1.059 83 N HN 0.449 nan 8.380 nan 0.000 0.467 84 I N 3.423 123.985 120.570 -0.014 0.000 2.465 84 I HA 0.354 4.392 4.170 -0.219 0.000 0.291 84 I C -0.380 175.731 176.117 -0.010 0.000 1.014 84 I CA -0.958 60.334 61.300 -0.013 0.000 1.093 84 I CB 1.551 39.542 38.000 -0.016 0.000 1.267 84 I HN 0.284 nan 8.210 nan 0.000 0.431 85 I N 5.996 126.560 120.570 -0.009 0.000 2.312 85 I HA 0.416 4.455 4.170 -0.219 0.000 0.290 85 I C 0.810 176.923 176.117 -0.007 0.000 1.008 85 I CA -0.224 61.073 61.300 -0.005 0.000 1.226 85 I CB 0.647 38.645 38.000 -0.003 0.000 1.371 85 I HN 0.589 nan 8.210 nan 0.000 0.468 86 G N 5.506 114.304 108.800 -0.004 0.000 2.535 86 G HA2 0.370 4.198 3.960 -0.219 0.000 0.303 86 G HA3 0.370 4.198 3.960 -0.219 0.000 0.303 86 G C 0.859 175.758 174.900 -0.003 0.000 1.237 86 G CA -0.539 44.558 45.100 -0.005 0.000 0.986 86 G HN 0.597 nan 8.290 nan 0.000 0.494 87 R N 0.144 120.642 120.500 -0.004 0.000 2.200 87 R HA -0.141 4.068 4.340 -0.219 0.000 0.234 87 R C 2.309 178.610 176.300 0.001 0.000 1.127 87 R CA 1.399 57.498 56.100 -0.003 0.000 0.989 87 R CB -0.110 30.189 30.300 -0.002 0.000 0.869 87 R HN 0.703 nan 8.270 nan 0.000 0.459 88 N N 1.087 119.791 118.700 0.006 0.000 2.223 88 N HA -0.181 4.427 4.740 -0.219 0.000 0.185 88 N C 1.499 177.016 175.510 0.010 0.000 1.016 88 N CA 1.369 54.425 53.050 0.010 0.000 0.863 88 N CB -0.164 38.333 38.487 0.016 0.000 0.983 88 N HN 0.308 nan 8.380 nan 0.000 0.429 89 L N -0.178 121.050 121.223 0.008 0.000 2.425 89 L HA 0.218 4.426 4.340 -0.219 0.000 0.215 89 L C 2.431 179.301 176.870 0.001 0.000 1.065 89 L CA 0.012 54.858 54.840 0.009 0.000 0.842 89 L CB -0.149 41.917 42.059 0.011 0.000 1.033 89 L HN -0.017 nan 8.230 nan 0.000 0.474 90 L N 0.278 121.498 121.223 -0.005 0.000 2.042 90 L HA -0.197 4.012 4.340 -0.219 0.000 0.210 90 L C 2.830 179.689 176.870 -0.018 0.000 1.076 90 L CA 2.055 56.886 54.840 -0.015 0.000 0.749 90 L CB -0.985 41.065 42.059 -0.014 0.000 0.893 90 L HN 0.443 nan 8.230 nan 0.000 0.432 91 T N -3.553 110.994 114.554 -0.010 0.000 2.833 91 T HA -0.228 3.990 4.350 -0.219 0.000 0.269 91 T C 1.766 176.461 174.700 -0.009 0.000 1.054 91 T CA 0.975 63.069 62.100 -0.010 0.000 1.135 91 T CB -0.275 68.591 68.868 -0.003 0.000 0.869 91 T HN 0.364 nan 8.240 nan 0.000 0.466 92 Q N 0.878 120.676 119.800 -0.003 0.000 2.167 92 Q HA 0.066 4.275 4.340 -0.219 0.000 0.202 92 Q C 2.157 178.157 176.000 0.000 0.000 0.970 92 Q CA 1.319 57.125 55.803 0.005 0.000 0.855 92 Q CB -0.372 28.374 28.738 0.014 0.000 0.911 92 Q HN 0.866 nan 8.270 nan 0.000 0.438 93 I N -4.075 116.482 120.570 -0.021 0.000 3.855 93 I HA 0.389 4.428 4.170 -0.219 0.000 0.327 93 I C 0.716 176.763 176.117 -0.117 0.000 1.359 93 I CA 0.311 61.574 61.300 -0.062 0.000 1.142 93 I CB -0.075 37.874 38.000 -0.085 0.000 1.041 93 I HN 0.111 nan 8.210 nan 0.000 0.403 94 G N 1.516 110.277 108.800 -0.065 0.000 2.198 94 G HA2 -0.334 3.494 3.960 -0.219 0.000 0.260 94 G HA3 -0.334 3.494 3.960 -0.219 0.000 0.260 94 G C 0.295 175.154 174.900 -0.070 0.000 1.025 94 G CA 0.208 45.271 45.100 -0.061 0.000 0.769 94 G HN 0.653 nan 8.290 nan 0.000 0.507 95 C N 1.855 121.115 119.300 -0.068 0.000 2.585 95 C HA 0.784 5.113 4.460 -0.219 0.000 0.406 95 C C 1.161 176.132 174.990 -0.031 0.000 1.312 95 C CA 0.771 59.755 59.018 -0.057 0.000 1.924 95 C CB -0.348 27.360 27.740 -0.053 0.000 2.578 95 C HN 1.110 nan 8.230 nan 0.000 0.580 96 T N 4.484 119.024 114.554 -0.023 0.000 2.883 96 T HA 0.628 4.846 4.350 -0.219 0.000 0.296 96 T C -1.032 173.673 174.700 0.009 0.000 1.117 96 T CA -0.886 61.209 62.100 -0.008 0.000 1.006 96 T CB 1.233 70.094 68.868 -0.012 0.000 1.191 96 T HN 0.464 nan 8.240 nan 0.000 0.508 97 L N 2.333 123.575 121.223 0.032 0.000 2.295 97 L HA 0.594 4.802 4.340 -0.219 0.000 0.285 97 L C -0.387 176.544 176.870 0.102 0.000 1.035 97 L CA -0.376 54.510 54.840 0.077 0.000 0.806 97 L CB 1.007 43.131 42.059 0.109 0.000 1.214 97 L HN 0.730 nan 8.230 nan 0.000 0.426 98 N N 4.498 123.279 118.700 0.134 0.000 2.235 98 N HA 0.697 5.306 4.740 -0.219 0.000 0.293 98 N C -1.224 174.422 175.510 0.226 0.000 1.083 98 N CA -0.202 52.895 53.050 0.080 0.000 0.801 98 N CB 2.774 41.269 38.487 0.014 0.000 1.559 98 N HN 0.454 nan 8.380 nan 0.000 0.472 99 F N 0.000 119.936 119.950 -0.023 0.000 2.286 99 F HA 0.000 4.395 4.527 -0.219 0.000 0.279 99 F CA 0.000 57.987 58.000 -0.022 0.000 1.383 99 F CB 0.000 38.979 39.000 -0.036 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574