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 1cm3_1_A DATA FIRST_RESID 1 DATA SEQUENCE MFQQEVTITA PNGLDTRPAA QFVKEAKGFT SEITVTSNGK SASAKSLFKL DATA SEQUENCE QTLGLTQGTV VTISAEGEDE QKAVEHLVKL MAELE 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 0.000 176.384 176.300 0.139 0.000 1.140 1 M CA 0.000 55.348 55.300 0.081 0.000 0.988 1 M CB 0.000 32.622 32.600 0.036 0.000 1.302 2 F N 6.366 126.305 119.950 -0.018 0.000 2.561 2 F HA 0.461 nan 4.527 nan 0.000 0.313 2 F C -2.896 172.890 175.800 -0.023 0.000 1.126 2 F CA -0.311 57.675 58.000 -0.024 0.000 0.918 2 F CB 3.880 42.859 39.000 -0.035 0.000 1.199 2 F HN 0.748 9.158 8.300 0.184 0.000 0.444 3 Q N 4.774 124.317 119.800 -0.429 0.000 2.421 3 Q HA 0.657 nan 4.340 nan 0.000 0.280 3 Q C -2.051 173.757 176.000 -0.320 0.000 1.085 3 Q CA -1.307 54.361 55.803 -0.225 0.000 0.807 3 Q CB 4.077 32.725 28.738 -0.151 0.000 1.405 3 Q HN 0.205 7.979 8.270 -0.827 0.000 0.419 4 Q N 0.503 120.234 119.800 -0.115 0.000 2.386 4 Q HA 0.282 nan 4.340 nan 0.000 0.274 4 Q C -2.269 173.718 176.000 -0.023 0.000 1.011 4 Q CA -0.578 55.177 55.803 -0.080 0.000 0.867 4 Q CB 4.150 32.888 28.738 0.001 0.000 1.409 4 Q HN 0.559 8.804 8.270 -0.040 0.000 0.395 5 E N 3.517 123.701 120.200 -0.026 0.000 2.250 5 E HA 0.763 nan 4.350 nan 0.000 0.269 5 E C -1.627 174.974 176.600 0.003 0.000 1.018 5 E CA -0.489 55.904 56.400 -0.011 0.000 0.873 5 E CB 2.406 32.094 29.700 -0.020 0.000 1.134 5 E HN -0.004 8.332 8.360 -0.041 0.000 0.403 6 V N 2.406 122.323 119.914 0.005 0.000 3.000 6 V HA 0.292 nan 4.120 nan 0.000 0.300 6 V C -2.380 173.712 176.094 -0.003 0.000 1.251 6 V CA -0.843 61.463 62.300 0.009 0.000 0.972 6 V CB 4.190 36.030 31.823 0.028 0.000 1.065 6 V HN 0.371 8.561 8.190 -0.000 0.000 0.431 7 T N 8.815 123.367 114.554 -0.004 0.000 2.795 7 T HA 0.611 nan 4.350 nan 0.000 0.282 7 T C -0.540 174.153 174.700 -0.013 0.000 0.980 7 T CA -0.601 61.492 62.100 -0.011 0.000 1.012 7 T CB 0.581 69.444 68.868 -0.008 0.000 0.936 7 T HN -0.012 8.228 8.240 0.001 0.000 0.457 8 I N 6.818 127.374 120.570 -0.024 0.000 2.379 8 I HA 0.018 nan 4.170 nan 0.000 0.290 8 I C 0.442 176.549 176.117 -0.018 0.000 1.063 8 I CA 0.242 61.525 61.300 -0.029 0.000 1.351 8 I CB 0.307 38.278 38.000 -0.048 0.000 1.410 8 I HN 0.849 9.042 8.210 -0.028 0.000 0.505 9 T N 3.575 118.123 114.554 -0.010 0.000 3.023 9 T HA 0.160 nan 4.350 nan 0.000 0.253 9 T C -0.932 173.765 174.700 -0.004 0.000 1.038 9 T CA -0.528 61.569 62.100 -0.006 0.000 0.962 9 T CB 0.422 69.290 68.868 -0.001 0.000 1.018 9 T HN 0.592 8.828 8.240 -0.008 0.000 0.521 10 A N 1.170 123.986 122.820 -0.006 0.000 0.000 10 A HA 0.390 nan 4.320 nan 0.000 0.000 10 A C -2.094 175.487 177.584 -0.006 0.000 0.000 10 A CA -0.538 nan 52.037 nan 0.000 0.000 10 A CB -0.115 18.883 19.000 -0.003 0.000 0.000 10 A HN -0.636 7.509 8.150 -0.009 0.000 0.000 11 P HA -0.178 nan 4.420 nan 0.000 0.216 11 P C -0.048 177.249 177.300 -0.004 0.000 1.150 11 P CA 2.259 65.358 63.100 -0.003 0.000 0.837 11 P CB 0.238 31.938 31.700 -0.000 0.000 0.786 12 N N -3.065 115.632 118.700 -0.004 0.000 2.268 12 N HA 0.001 nan 4.740 nan 0.000 0.204 12 N C 0.539 176.042 175.510 -0.011 0.000 1.124 12 N CA -0.954 52.093 53.050 -0.005 0.000 0.838 12 N CB 0.133 38.619 38.487 -0.001 0.000 0.994 12 N HN -0.172 8.191 8.380 -0.003 0.015 0.489 13 G N -0.416 108.375 108.800 -0.016 0.000 2.574 13 G HA2 -0.460 nan 3.960 nan 0.000 0.282 13 G HA3 -0.460 nan 3.960 nan 0.000 0.282 13 G C -1.165 173.714 174.900 -0.035 0.000 1.257 13 G CA 0.364 45.447 45.100 -0.028 0.000 0.956 13 G HN -0.310 7.772 8.290 -0.013 0.201 0.560 14 L N 3.895 125.085 121.223 -0.056 0.000 2.466 14 L HA 0.152 nan 4.340 nan 0.000 0.248 14 L C -0.998 175.850 176.870 -0.036 0.000 1.240 14 L CA -0.974 53.826 54.840 -0.067 0.000 1.180 14 L CB -0.768 41.204 42.059 -0.144 0.000 1.413 14 L HN 0.054 8.247 8.230 -0.062 0.000 0.406 15 D N 2.548 122.940 120.400 -0.014 0.000 2.433 15 D HA 0.065 nan 4.640 nan 0.000 0.255 15 D C 0.582 176.889 176.300 0.012 0.000 1.226 15 D CA -1.015 52.985 54.000 -0.000 0.000 1.015 15 D CB 0.666 41.468 40.800 0.004 0.000 1.091 15 D HN -0.626 7.697 8.370 -0.012 0.039 0.527 16 T N 1.199 115.764 114.554 0.019 0.000 2.212 16 T HA -0.427 nan 4.350 nan 0.000 0.200 16 T C 1.815 176.533 174.700 0.031 0.000 1.643 16 T CA 4.559 66.676 62.100 0.028 0.000 1.063 16 T CB -0.482 68.403 68.868 0.027 0.000 0.833 16 T HN 0.134 8.384 8.240 0.018 0.000 0.418 17 R N 1.024 121.541 120.500 0.028 0.000 2.094 17 R HA -0.168 nan 4.340 nan 0.000 0.239 17 R C -0.147 176.179 176.300 0.043 0.000 1.137 17 R CA 4.801 60.920 56.100 0.031 0.000 0.943 17 R CB -1.620 28.695 30.300 0.026 0.000 0.850 17 R HN 0.280 8.564 8.270 0.024 0.000 0.433 18 P HA -0.186 nan 4.420 nan 0.000 0.217 18 P C 1.029 178.383 177.300 0.090 0.000 1.150 18 P CA 2.858 65.995 63.100 0.060 0.000 0.832 18 P CB -0.541 31.180 31.700 0.036 0.000 0.787 19 A N -2.853 120.003 122.820 0.059 0.000 1.902 19 A HA -0.253 nan 4.320 nan 0.000 0.217 19 A C 1.902 179.560 177.584 0.124 0.000 1.181 19 A CA 3.087 55.168 52.037 0.073 0.000 0.623 19 A CB -0.918 18.100 19.000 0.029 0.000 0.818 19 A HN 0.327 8.499 8.150 0.037 0.000 0.443 20 A N -1.950 120.917 122.820 0.078 0.000 1.930 20 A HA -0.344 nan 4.320 nan 0.000 0.217 20 A C 2.070 179.695 177.584 0.068 0.000 1.175 20 A CA 2.977 55.047 52.037 0.056 0.000 0.627 20 A CB -0.889 18.129 19.000 0.030 0.000 0.815 20 A HN 0.132 8.318 8.150 0.060 0.000 0.443 21 Q N -0.385 119.467 119.800 0.086 0.000 2.084 21 Q HA -0.310 nan 4.340 nan 0.000 0.202 21 Q C 2.133 178.199 176.000 0.110 0.000 0.978 21 Q CA 2.998 58.849 55.803 0.079 0.000 0.844 21 Q CB 0.006 28.794 28.738 0.082 0.000 0.898 21 Q HN -0.301 7.934 8.270 0.086 0.087 0.426 22 F N 0.137 120.098 119.950 0.018 0.000 2.102 22 F HA -0.413 nan 4.527 nan 0.000 0.298 22 F C 1.593 177.411 175.800 0.031 0.000 1.105 22 F CA 3.947 61.966 58.000 0.033 0.000 1.239 22 F CB 0.297 39.314 39.000 0.029 0.000 0.991 22 F HN -0.005 8.393 8.300 0.292 0.077 0.474 23 V N -0.646 119.377 119.914 0.182 0.000 2.343 23 V HA -0.574 nan 4.120 nan 0.000 0.247 23 V C 1.703 177.772 176.094 -0.042 0.000 1.051 23 V CA 4.624 66.960 62.300 0.060 0.000 1.036 23 V CB -1.055 30.807 31.823 0.066 0.000 0.654 23 V HN 0.226 8.579 8.190 0.272 0.000 0.451 24 K N -0.992 119.388 120.400 -0.033 0.000 2.057 24 K HA -0.384 nan 4.320 nan 0.000 0.207 24 K C 2.240 178.781 176.600 -0.099 0.000 1.049 24 K CA 3.490 59.741 56.287 -0.059 0.000 0.931 24 K CB -0.240 32.235 32.500 -0.041 0.000 0.714 24 K HN -0.079 8.174 8.250 0.004 0.000 0.440 25 E N -1.812 118.320 120.200 -0.113 0.000 2.106 25 E HA -0.255 nan 4.350 nan 0.000 0.192 25 E C 2.696 179.232 176.600 -0.107 0.000 0.984 25 E CA 2.712 59.033 56.400 -0.131 0.000 0.806 25 E CB -0.064 29.575 29.700 -0.102 0.000 0.750 25 E HN -0.383 7.921 8.360 -0.094 0.000 0.458 26 A N 0.323 123.043 122.820 -0.165 0.000 1.933 26 A HA -0.218 nan 4.320 nan 0.000 0.218 26 A C 2.033 179.631 177.584 0.023 0.000 1.175 26 A CA 2.987 54.987 52.037 -0.062 0.000 0.628 26 A CB -0.683 18.196 19.000 -0.202 0.000 0.814 26 A HN 0.312 8.226 8.150 -0.266 0.076 0.444 27 K N -3.009 117.359 120.400 -0.054 0.000 2.360 27 K HA -0.253 nan 4.320 nan 0.000 0.201 27 K C 2.057 178.590 176.600 -0.112 0.000 1.046 27 K CA 2.073 58.325 56.287 -0.058 0.000 0.945 27 K CB -0.220 32.239 32.500 -0.068 0.000 0.750 27 K HN -0.147 8.044 8.250 -0.080 0.010 0.464 28 G N -2.495 106.171 108.800 -0.223 0.000 2.598 28 G HA2 -0.097 nan 3.960 nan 0.000 0.215 28 G HA3 -0.097 nan 3.960 nan 0.000 0.215 28 G C -0.230 174.328 174.900 -0.570 0.000 1.131 28 G CA 0.094 44.939 45.100 -0.425 0.000 0.785 28 G HN -0.564 7.428 8.290 -0.201 0.178 0.539 29 F N -1.038 118.855 119.950 -0.095 0.000 2.450 29 F HA 0.174 nan 4.527 nan 0.000 0.332 29 F C 0.336 176.102 175.800 -0.057 0.000 1.093 29 F CA -1.128 56.824 58.000 -0.079 0.000 1.003 29 F CB 2.298 41.251 39.000 -0.078 0.000 1.151 29 F HN -0.743 7.371 8.300 -0.034 0.165 0.474 30 T N -1.354 113.279 114.554 0.132 0.000 2.985 30 T HA -0.095 nan 4.350 nan 0.000 0.266 30 T C 0.984 175.726 174.700 0.069 0.000 1.076 30 T CA 0.873 63.013 62.100 0.066 0.000 1.135 30 T CB 0.248 69.139 68.868 0.038 0.000 0.890 30 T HN 0.325 9.035 8.240 0.157 -0.376 0.480 31 S N 3.485 119.237 115.700 0.087 0.000 2.566 31 S HA -0.284 nan 4.470 nan 0.000 0.280 31 S C -0.936 173.693 174.600 0.049 0.000 1.343 31 S CA 1.675 59.907 58.200 0.053 0.000 1.036 31 S CB 0.732 63.949 63.200 0.029 0.000 0.866 31 S HN -0.376 8.289 8.310 0.127 -0.279 0.526 32 E N 3.204 123.427 120.200 0.037 0.000 2.257 32 E HA 0.089 nan 4.350 nan 0.000 0.278 32 E C -1.721 174.902 176.600 0.038 0.000 1.049 32 E CA -0.373 56.049 56.400 0.037 0.000 0.876 32 E CB 0.885 30.605 29.700 0.032 0.000 1.035 32 E HN 0.055 8.436 8.360 0.034 0.000 0.419 33 I N 6.391 126.986 120.570 0.043 0.000 2.433 33 I HA 0.480 nan 4.170 nan 0.000 0.292 33 I C -1.377 174.779 176.117 0.065 0.000 1.001 33 I CA -1.470 59.858 61.300 0.047 0.000 1.119 33 I CB 2.566 40.588 38.000 0.036 0.000 1.289 33 I HN 0.157 8.394 8.210 0.045 0.000 0.438 34 T N 8.704 123.299 114.554 0.068 0.000 2.863 34 T HA 0.670 nan 4.350 nan 0.000 0.285 34 T C -1.681 173.070 174.700 0.085 0.000 1.009 34 T CA -0.843 61.300 62.100 0.071 0.000 0.989 34 T CB 2.119 71.016 68.868 0.049 0.000 1.004 34 T HN 0.896 9.062 8.240 0.063 0.111 0.455 35 V N 5.880 125.846 119.914 0.087 0.000 2.459 35 V HA 0.725 nan 4.120 nan 0.000 0.295 35 V C -1.381 174.735 176.094 0.036 0.000 1.029 35 V CA -1.232 61.112 62.300 0.074 0.000 0.874 35 V CB 2.182 34.050 31.823 0.076 0.000 0.985 35 V HN 0.990 9.230 8.190 0.083 0.000 0.438 36 T N 9.729 124.296 114.554 0.021 0.000 2.848 36 T HA 0.651 nan 4.350 nan 0.000 0.285 36 T C -2.212 172.486 174.700 -0.004 0.000 0.995 36 T CA -1.058 61.047 62.100 0.009 0.000 0.970 36 T CB 2.184 71.057 68.868 0.008 0.000 0.976 36 T HN 0.850 9.103 8.240 0.022 0.000 0.441 37 S N 3.692 119.388 115.700 -0.007 0.000 2.672 37 S HA 0.416 nan 4.470 nan 0.000 0.291 37 S C -0.517 174.077 174.600 -0.009 0.000 1.145 37 S CA -2.107 56.085 58.200 -0.013 0.000 1.013 37 S CB 1.430 64.617 63.200 -0.021 0.000 1.017 37 S HN 0.691 8.999 8.310 -0.002 0.000 0.487 38 N N 8.865 127.559 118.700 -0.009 0.000 2.727 38 N HA -0.340 nan 4.740 nan 0.000 0.249 38 N C -0.247 175.261 175.510 -0.004 0.000 1.048 38 N CA 1.167 54.213 53.050 -0.007 0.000 0.714 38 N CB -0.464 38.018 38.487 -0.007 0.000 0.959 38 N HN 1.244 9.618 8.380 -0.011 0.000 0.544 39 G N -5.170 103.627 108.800 -0.004 0.000 2.245 39 G HA2 -0.535 nan 3.960 nan 0.000 0.264 39 G HA3 -0.535 nan 3.960 nan 0.000 0.264 39 G C -0.627 174.274 174.900 0.002 0.000 0.985 39 G CA 0.372 45.471 45.100 -0.001 0.000 0.625 39 G HN 0.278 8.557 8.290 -0.005 0.008 0.536 40 K N 3.250 123.651 120.400 0.003 0.000 2.258 40 K HA 0.137 nan 4.320 nan 0.000 0.284 40 K C -1.086 175.521 176.600 0.011 0.000 1.051 40 K CA -0.849 55.442 56.287 0.007 0.000 0.923 40 K CB 0.598 33.102 32.500 0.006 0.000 1.046 40 K HN -0.186 7.864 8.250 0.000 0.200 0.474 41 S N 4.034 119.744 115.700 0.016 0.000 2.578 41 S HA 0.798 nan 4.470 nan 0.000 0.301 41 S C -1.432 173.187 174.600 0.031 0.000 1.091 41 S CA -0.720 57.494 58.200 0.023 0.000 1.032 41 S CB 1.810 65.024 63.200 0.023 0.000 1.064 41 S HN 0.276 8.596 8.310 0.016 0.000 0.508 42 A N 2.695 125.540 122.820 0.040 0.000 2.574 42 A HA 0.322 nan 4.320 nan 0.000 0.297 42 A C -2.376 175.247 177.584 0.064 0.000 1.062 42 A CA -0.833 51.234 52.037 0.051 0.000 0.686 42 A CB 2.423 21.454 19.000 0.052 0.000 1.285 42 A HN 0.545 8.720 8.150 0.042 0.000 0.403 43 S N 0.211 115.950 115.700 0.064 0.000 2.549 43 S HA 0.031 nan 4.470 nan 0.000 0.283 43 S C 1.076 175.733 174.600 0.095 0.000 1.320 43 S CA -0.720 57.522 58.200 0.069 0.000 1.058 43 S CB 0.462 63.694 63.200 0.054 0.000 0.882 43 S HN 0.234 8.580 8.310 0.060 0.000 0.498 44 A N 7.576 130.470 122.820 0.123 0.000 2.168 44 A HA -0.000 nan 4.320 nan 0.000 0.215 44 A C 0.460 178.121 177.584 0.129 0.000 1.152 44 A CA 1.936 54.096 52.037 0.205 0.000 0.716 44 A CB -0.129 19.011 19.000 0.233 0.000 0.794 44 A HN 0.691 8.797 8.150 0.104 0.107 0.465 45 K N -4.691 115.746 120.400 0.062 0.000 2.417 45 K HA 0.014 nan 4.320 nan 0.000 0.196 45 K C -0.647 175.944 176.600 -0.015 0.000 1.023 45 K CA -0.344 55.953 56.287 0.017 0.000 1.122 45 K CB 0.230 32.734 32.500 0.007 0.000 0.850 45 K HN -0.585 7.643 8.250 0.062 0.059 0.521 46 S N 0.161 115.860 115.700 -0.002 0.000 2.733 46 S HA 0.178 nan 4.470 nan 0.000 0.307 46 S C -0.475 174.087 174.600 -0.064 0.000 1.127 46 S CA -1.987 56.174 58.200 -0.064 0.000 1.097 46 S CB 0.760 63.959 63.200 -0.001 0.000 1.003 46 S HN -0.728 7.533 8.310 0.042 0.074 0.477 47 L N 8.983 130.096 121.223 -0.184 0.000 2.079 47 L HA -0.248 nan 4.340 nan 0.000 0.210 47 L C 0.709 177.589 176.870 0.017 0.000 1.081 47 L CA 2.744 57.519 54.840 -0.109 0.000 0.752 47 L CB -0.029 41.921 42.059 -0.182 0.000 0.896 47 L HN 0.699 8.753 8.230 -0.293 0.000 0.433 48 F N -3.243 116.727 119.950 0.034 0.000 2.069 48 F HA -0.447 nan 4.527 nan 0.000 0.298 48 F C 1.985 177.799 175.800 0.023 0.000 1.113 48 F CA 2.094 60.109 58.000 0.024 0.000 1.214 48 F CB -1.234 37.779 39.000 0.021 0.000 0.978 48 F HN -0.359 7.624 8.300 -0.510 0.011 0.474 49 K N -2.223 118.307 120.400 0.215 0.000 2.148 49 K HA -0.257 nan 4.320 nan 0.000 0.204 49 K C 2.348 179.001 176.600 0.089 0.000 1.050 49 K CA 2.576 58.940 56.287 0.128 0.000 0.942 49 K CB -0.025 32.536 32.500 0.101 0.000 0.724 49 K HN -0.878 7.492 8.250 0.200 0.000 0.446 50 L N 0.195 121.466 121.223 0.080 0.000 2.083 50 L HA -0.323 nan 4.340 nan 0.000 0.209 50 L C 2.185 179.078 176.870 0.039 0.000 1.083 50 L CA 3.015 57.885 54.840 0.050 0.000 0.752 50 L CB -0.193 41.896 42.059 0.049 0.000 0.899 50 L HN -0.069 8.114 8.230 0.085 0.098 0.433 51 Q N -3.498 116.342 119.800 0.068 0.000 2.437 51 Q HA -0.235 nan 4.340 nan 0.000 0.210 51 Q C 1.046 177.071 176.000 0.043 0.000 0.972 51 Q CA 2.365 58.203 55.803 0.058 0.000 0.903 51 Q CB -0.056 28.737 28.738 0.092 0.000 0.967 51 Q HN -0.172 8.144 8.270 0.100 0.014 0.486 52 T N -6.090 108.491 114.554 0.046 0.000 3.088 52 T HA 0.024 nan 4.350 nan 0.000 0.259 52 T C 0.604 175.314 174.700 0.018 0.000 1.122 52 T CA 0.249 62.368 62.100 0.031 0.000 1.095 52 T CB 0.343 69.232 68.868 0.036 0.000 0.930 52 T HN -0.554 7.544 8.240 0.059 0.177 0.508 53 L N 1.290 122.520 121.223 0.012 0.000 2.399 53 L HA 0.165 nan 4.340 nan 0.000 0.266 53 L C 0.780 177.644 176.870 -0.010 0.000 1.114 53 L CA -0.606 54.233 54.840 -0.001 0.000 0.804 53 L CB 1.109 43.162 42.059 -0.010 0.000 1.146 53 L HN -0.529 7.540 8.230 0.017 0.171 0.451 54 G N 0.872 109.663 108.800 -0.014 0.000 2.639 54 G HA2 0.103 nan 3.960 nan 0.000 0.312 54 G HA3 0.103 nan 3.960 nan 0.000 0.312 54 G C -0.812 174.071 174.900 -0.029 0.000 0.911 54 G CA -0.248 44.842 45.100 -0.017 0.000 1.410 54 G HN 0.295 8.578 8.290 -0.012 0.000 0.469 55 L N 5.146 126.347 121.223 -0.037 0.000 3.084 55 L HA 0.282 nan 4.340 nan 0.000 0.238 55 L C -0.779 176.062 176.870 -0.048 0.000 1.327 55 L CA -1.737 53.069 54.840 -0.058 0.000 1.094 55 L CB -1.334 40.672 42.059 -0.088 0.000 1.477 55 L HN -0.382 7.830 8.230 -0.030 0.000 0.514 56 T N -3.965 110.569 114.554 -0.033 0.000 2.862 56 T HA 0.207 nan 4.350 nan 0.000 0.276 56 T C -0.559 174.126 174.700 -0.025 0.000 0.974 56 T CA -2.589 59.496 62.100 -0.025 0.000 0.966 56 T CB 1.319 70.176 68.868 -0.017 0.000 1.072 56 T HN -0.608 7.543 8.240 -0.030 0.071 0.538 57 Q N 3.151 122.939 119.800 -0.019 0.000 2.304 57 Q HA -0.502 nan 4.340 nan 0.000 0.301 57 Q C 1.189 177.180 176.000 -0.015 0.000 1.063 57 Q CA 1.643 57.436 55.803 -0.017 0.000 0.947 57 Q CB -0.065 28.667 28.738 -0.011 0.000 1.201 57 Q HN 0.519 8.779 8.270 -0.016 0.000 0.389 58 G N 6.468 115.258 108.800 -0.015 0.000 2.175 58 G HA2 -0.393 nan 3.960 nan 0.000 0.244 58 G HA3 -0.393 nan 3.960 nan 0.000 0.244 58 G C -0.536 174.354 174.900 -0.016 0.000 0.982 58 G CA -0.136 44.955 45.100 -0.014 0.000 0.641 58 G HN 0.803 8.980 8.290 -0.016 0.104 0.527 59 T N 4.693 119.234 114.554 -0.022 0.000 2.851 59 T HA 0.063 nan 4.350 nan 0.000 0.298 59 T C -0.806 173.878 174.700 -0.026 0.000 0.977 59 T CA 1.193 63.278 62.100 -0.025 0.000 1.126 59 T CB 0.813 69.662 68.868 -0.033 0.000 0.916 59 T HN -0.443 7.708 8.240 -0.024 0.075 0.529 60 V N 6.701 126.602 119.914 -0.022 0.000 2.383 60 V HA 0.647 nan 4.120 nan 0.000 0.275 60 V C -1.128 174.953 176.094 -0.022 0.000 1.036 60 V CA -0.548 61.740 62.300 -0.019 0.000 0.889 60 V CB 0.016 31.830 31.823 -0.015 0.000 0.985 60 V HN 0.403 8.582 8.190 -0.019 0.000 0.459 61 V N 4.094 123.994 119.914 -0.023 0.000 2.715 61 V HA 0.827 nan 4.120 nan 0.000 0.310 61 V C -1.067 175.023 176.094 -0.006 0.000 1.054 61 V CA -2.996 59.291 62.300 -0.022 0.000 0.928 61 V CB 2.633 34.430 31.823 -0.043 0.000 1.007 61 V HN 0.722 8.899 8.190 -0.022 0.000 0.437 62 T N 6.507 121.061 114.554 -0.001 0.000 2.771 62 T HA 0.702 nan 4.350 nan 0.000 0.281 62 T C -1.015 173.702 174.700 0.028 0.000 0.982 62 T CA -0.446 61.657 62.100 0.004 0.000 0.978 62 T CB 0.645 69.508 68.868 -0.007 0.000 0.930 62 T HN 0.494 8.733 8.240 -0.003 0.000 0.447 63 I N 7.377 127.975 120.570 0.046 0.000 2.339 63 I HA 0.507 nan 4.170 nan 0.000 0.290 63 I C -1.527 174.627 176.117 0.063 0.000 0.994 63 I CA -0.991 60.359 61.300 0.083 0.000 1.191 63 I CB 0.937 39.016 38.000 0.132 0.000 1.343 63 I HN 0.934 9.165 8.210 0.035 0.000 0.458 64 S N 7.426 123.161 115.700 0.059 0.000 2.513 64 S HA 0.889 nan 4.470 nan 0.000 0.299 64 S C -2.260 172.377 174.600 0.062 0.000 1.087 64 S CA -1.318 56.913 58.200 0.051 0.000 1.012 64 S CB 2.315 65.532 63.200 0.028 0.000 1.044 64 S HN 0.803 9.153 8.310 0.066 0.000 0.485 65 A N 2.416 125.284 122.820 0.079 0.000 2.515 65 A HA 0.807 nan 4.320 nan 0.000 0.298 65 A C -2.959 174.664 177.584 0.064 0.000 1.059 65 A CA -1.110 50.961 52.037 0.057 0.000 0.698 65 A CB 3.704 22.717 19.000 0.022 0.000 1.289 65 A HN 0.961 9.176 8.150 0.108 0.000 0.404 66 E N 1.728 121.954 120.200 0.044 0.000 2.265 66 E HA 0.712 nan 4.350 nan 0.000 0.262 66 E C -1.488 175.131 176.600 0.032 0.000 0.889 66 E CA -1.715 54.709 56.400 0.041 0.000 0.789 66 E CB 2.594 32.316 29.700 0.036 0.000 1.221 66 E HN 0.292 8.674 8.360 0.037 0.000 0.414 67 G N 6.178 114.995 108.800 0.028 0.000 2.327 67 G HA2 0.020 nan 3.960 nan 0.000 0.291 67 G HA3 0.020 nan 3.960 nan 0.000 0.291 67 G C -0.854 174.056 174.900 0.018 0.000 1.290 67 G CA 0.652 45.766 45.100 0.024 0.000 0.857 67 G HN 0.248 8.897 8.290 0.031 -0.341 0.520 68 E N -0.830 119.382 120.200 0.020 0.000 2.204 68 E HA -0.329 nan 4.350 nan 0.000 0.195 68 E C 0.196 176.802 176.600 0.010 0.000 0.990 68 E CA 2.743 59.152 56.400 0.015 0.000 0.821 68 E CB -0.054 29.657 29.700 0.017 0.000 0.750 68 E HN 0.649 9.023 8.360 0.024 0.000 0.477 69 D N -2.973 117.439 120.400 0.021 0.000 2.696 69 D HA 0.258 nan 4.640 nan 0.000 0.269 69 D C 0.566 176.823 176.300 -0.070 0.000 1.319 69 D CA -1.841 52.167 54.000 0.014 0.000 0.826 69 D CB -0.200 40.676 40.800 0.127 0.000 1.086 69 D HN -0.645 7.718 8.370 0.033 0.026 0.481 70 E N 0.430 120.587 120.200 -0.072 0.000 2.097 70 E HA -0.592 nan 4.350 nan 0.000 0.196 70 E C 1.318 177.776 176.600 -0.236 0.000 1.000 70 E CA 3.386 59.730 56.400 -0.094 0.000 0.804 70 E CB -1.130 28.574 29.700 0.007 0.000 0.740 70 E HN -0.717 7.557 8.360 -0.036 0.065 0.454 71 Q N 0.179 119.737 119.800 -0.403 0.000 2.050 71 Q HA -0.368 nan 4.340 nan 0.000 0.202 71 Q C 1.644 177.282 176.000 -0.602 0.000 0.980 71 Q CA 3.746 58.998 55.803 -0.919 0.000 0.840 71 Q CB -0.724 27.493 28.738 -0.868 0.000 0.898 71 Q HN 0.518 8.620 8.270 -0.280 0.000 0.424 72 K N -1.105 119.094 120.400 -0.336 0.000 2.097 72 K HA -0.242 nan 4.320 nan 0.000 0.206 72 K C 2.138 178.527 176.600 -0.351 0.000 1.049 72 K CA 2.104 58.300 56.287 -0.152 0.000 0.933 72 K CB -1.608 30.935 32.500 0.072 0.000 0.717 72 K HN -0.282 7.807 8.250 -0.269 0.000 0.442 73 A N 0.215 122.582 122.820 -0.756 0.000 1.858 73 A HA -0.227 nan 4.320 nan 0.000 0.216 73 A C 2.214 179.403 177.584 -0.659 0.000 1.190 73 A CA 3.135 54.307 52.037 -1.441 0.000 0.617 73 A CB -0.627 17.834 19.000 -0.898 0.000 0.827 73 A HN 0.137 7.970 8.150 -0.507 0.013 0.443 74 V N -1.314 118.417 119.914 -0.306 0.000 2.343 74 V HA -0.521 nan 4.120 nan 0.000 0.247 74 V C 2.358 178.436 176.094 -0.027 0.000 1.051 74 V CA 4.562 66.832 62.300 -0.050 0.000 1.036 74 V CB -1.021 30.949 31.823 0.247 0.000 0.654 74 V HN -0.160 7.848 8.190 -0.303 0.000 0.451 75 E N -0.867 119.270 120.200 -0.106 0.000 2.058 75 E HA -0.454 nan 4.350 nan 0.000 0.194 75 E C 2.540 179.054 176.600 -0.143 0.000 0.997 75 E CA 3.636 59.967 56.400 -0.115 0.000 0.801 75 E CB -0.207 29.359 29.700 -0.224 0.000 0.746 75 E HN 0.087 8.319 8.360 -0.213 0.000 0.450 76 H N -0.163 118.849 119.070 -0.097 0.000 2.389 76 H HA -0.180 nan 4.556 nan 0.000 0.299 76 H C 2.661 177.996 175.328 0.012 0.000 1.081 76 H CA 4.028 60.072 56.048 -0.006 0.000 1.345 76 H CB 0.082 29.910 29.762 0.110 0.000 1.393 76 H HN -0.205 8.027 8.280 -0.080 0.000 0.520 77 L N -1.089 120.171 121.223 0.062 0.000 2.109 77 L HA -0.294 nan 4.340 nan 0.000 0.207 77 L C 1.963 178.958 176.870 0.208 0.000 1.086 77 L CA 3.057 57.945 54.840 0.080 0.000 0.760 77 L CB -0.321 41.715 42.059 -0.038 0.000 0.910 77 L HN -0.073 8.136 8.230 -0.035 0.000 0.437 78 V N 0.286 120.279 119.914 0.131 0.000 2.358 78 V HA -0.517 nan 4.120 nan 0.000 0.246 78 V C 1.720 177.874 176.094 0.100 0.000 1.047 78 V CA 5.032 67.403 62.300 0.118 0.000 1.035 78 V CB -0.992 30.879 31.823 0.079 0.000 0.658 78 V HN 0.393 8.631 8.190 0.080 0.000 0.452 79 K N -0.214 120.230 120.400 0.073 0.000 2.026 79 K HA -0.311 nan 4.320 nan 0.000 0.208 79 K C 2.137 178.794 176.600 0.095 0.000 1.048 79 K CA 3.342 59.664 56.287 0.059 0.000 0.929 79 K CB -0.058 32.454 32.500 0.020 0.000 0.713 79 K HN -0.663 7.619 8.250 0.053 0.000 0.439 80 L N -0.539 120.767 121.223 0.139 0.000 2.046 80 L HA -0.348 nan 4.340 nan 0.000 0.208 80 L C 1.771 178.755 176.870 0.189 0.000 1.077 80 L CA 3.145 58.086 54.840 0.168 0.000 0.747 80 L CB -0.200 41.978 42.059 0.198 0.000 0.896 80 L HN -0.055 8.261 8.230 0.144 0.000 0.432 81 M N -0.719 119.019 119.600 0.231 0.000 2.080 81 M HA -0.448 nan 4.480 nan 0.000 0.260 81 M C 1.509 177.851 176.300 0.070 0.000 1.068 81 M CA 2.690 58.077 55.300 0.146 0.000 1.109 81 M CB -0.304 32.368 32.600 0.120 0.000 1.342 81 M HN 0.052 8.395 8.290 0.268 0.108 0.405 82 A N -2.625 120.236 122.820 0.068 0.000 2.015 82 A HA -0.203 nan 4.320 nan 0.000 0.219 82 A C 1.222 178.830 177.584 0.040 0.000 1.163 82 A CA 2.324 54.386 52.037 0.042 0.000 0.646 82 A CB -0.347 18.675 19.000 0.037 0.000 0.806 82 A HN -0.219 7.983 8.150 0.086 0.000 0.448 83 E N -3.014 117.219 120.200 0.055 0.000 2.086 83 E HA -0.143 nan 4.350 nan 0.000 0.190 83 E C 0.973 177.602 176.600 0.047 0.000 0.975 83 E CA 0.420 56.850 56.400 0.049 0.000 0.813 83 E CB 0.509 30.244 29.700 0.058 0.000 0.768 83 E HN -0.650 7.625 8.360 0.072 0.129 0.457 84 L N 0.017 121.276 121.223 0.061 0.000 2.678 84 L HA -0.327 nan 4.340 nan 0.000 0.285 84 L C -1.265 175.624 176.870 0.031 0.000 1.233 84 L CA 1.222 56.094 54.840 0.054 0.000 0.920 84 L CB -0.455 41.643 42.059 0.066 0.000 1.176 84 L HN -0.047 8.126 8.230 0.080 0.106 0.495 85 E N 0.000 120.217 120.200 0.029 0.000 2.725 85 E HA 0.000 nan 4.350 nan 0.000 0.291 85 E CA 0.000 56.412 56.400 0.019 0.000 0.976 85 E CB 0.000 29.712 29.700 0.020 0.000 0.812 85 E HN 0.000 8.381 8.360 0.035 0.000 0.440