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 5tnc_1_A DATA FIRST_RESID 2 DATA SEQUENCE SMTDQQAEAR AFLSEEMIAE FKAAFDMFDA DGGGDISTKE LGTVMRMLGQ DATA SEQUENCE NPTKEELDAI IEEVDEDGSG TIDFEEFLVM MVRQMKEDAK GKSEEELEDC DATA SEQUENCE FRIFDKNADG FIDIEELGEI LRATGEHVTE EDIEDLMKDS DKNNDGRIDF DATA SEQUENCE DEFLKMMEGV Q 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.590 174.600 -0.016 0.000 1.055 2 S CA 0.000 58.193 58.200 -0.012 0.000 1.107 2 S CB 0.000 63.192 63.200 -0.013 0.000 0.593 3 M N 1.112 120.703 119.600 -0.014 0.000 2.288 3 M HA 0.092 4.585 4.480 0.022 0.000 0.266 3 M C 1.940 178.228 176.300 -0.019 0.000 1.072 3 M CA 1.694 56.983 55.300 -0.018 0.000 1.132 3 M CB -1.196 31.396 32.600 -0.014 0.000 1.386 3 M HN 0.503 nan 8.290 nan 0.000 0.432 4 T N 0.625 115.172 114.554 -0.012 0.000 2.962 4 T HA -0.120 4.243 4.350 0.022 0.000 0.270 4 T C 1.221 175.913 174.700 -0.012 0.000 1.088 4 T CA 1.415 63.510 62.100 -0.009 0.000 1.127 4 T CB -0.149 68.718 68.868 -0.001 0.000 0.883 4 T HN 0.426 nan 8.240 nan 0.000 0.493 5 D N 0.556 120.948 120.400 -0.014 0.000 2.103 5 D HA -0.062 4.591 4.640 0.022 0.000 0.199 5 D C 2.257 178.543 176.300 -0.023 0.000 0.978 5 D CA 0.922 54.913 54.000 -0.015 0.000 0.829 5 D CB -0.099 40.692 40.800 -0.015 0.000 0.981 5 D HN 0.518 nan 8.370 nan 0.000 0.464 6 Q N 0.633 120.414 119.800 -0.031 0.000 2.084 6 Q HA -0.173 4.181 4.340 0.022 0.000 0.202 6 Q C 2.263 178.231 176.000 -0.053 0.000 0.978 6 Q CA 1.134 56.909 55.803 -0.047 0.000 0.844 6 Q CB -0.021 28.686 28.738 -0.052 0.000 0.898 6 Q HN 0.373 nan 8.270 nan 0.000 0.426 7 Q N -0.179 119.594 119.800 -0.045 0.000 2.050 7 Q HA -0.151 4.203 4.340 0.022 0.000 0.202 7 Q C 2.091 178.069 176.000 -0.036 0.000 0.980 7 Q CA 1.400 57.173 55.803 -0.049 0.000 0.840 7 Q CB -0.185 28.531 28.738 -0.037 0.000 0.898 7 Q HN 0.371 nan 8.270 nan 0.000 0.424 8 A N 1.083 123.891 122.820 -0.020 0.000 1.972 8 A HA -0.216 4.117 4.320 0.022 0.000 0.219 8 A C 1.702 179.286 177.584 0.000 0.000 1.169 8 A CA 1.562 53.594 52.037 -0.007 0.000 0.635 8 A CB -0.317 18.682 19.000 -0.002 0.000 0.810 8 A HN 0.361 nan 8.150 nan 0.000 0.446 9 E N -0.144 120.051 120.200 -0.007 0.000 2.285 9 E HA 0.117 4.480 4.350 0.022 0.000 0.194 9 E C 2.114 178.721 176.600 0.013 0.000 0.997 9 E CA 0.630 57.033 56.400 0.005 0.000 0.845 9 E CB -0.205 29.488 29.700 -0.012 0.000 0.782 9 E HN 0.600 nan 8.360 nan 0.000 0.491 10 A N 1.652 124.458 122.820 -0.024 0.000 1.897 10 A HA -0.131 4.202 4.320 0.022 0.000 0.215 10 A C 2.066 179.675 177.584 0.041 0.000 1.181 10 A CA 1.006 53.024 52.037 -0.032 0.000 0.620 10 A CB -0.224 18.721 19.000 -0.093 0.000 0.821 10 A HN 0.039 nan 8.150 nan 0.000 0.443 11 R N -0.473 120.036 120.500 0.014 0.000 2.096 11 R HA -0.059 4.294 4.340 0.022 0.000 0.235 11 R C 2.341 178.670 176.300 0.047 0.000 1.127 11 R CA 1.140 57.253 56.100 0.022 0.000 0.968 11 R CB -0.437 29.867 30.300 0.006 0.000 0.861 11 R HN 0.495 nan 8.270 nan 0.000 0.440 12 A N 0.323 123.180 122.820 0.062 0.000 2.067 12 A HA -0.144 4.189 4.320 0.022 0.000 0.219 12 A C 1.783 179.424 177.584 0.095 0.000 1.158 12 A CA 0.761 52.834 52.037 0.060 0.000 0.661 12 A CB -0.439 18.595 19.000 0.058 0.000 0.801 12 A HN 0.332 nan 8.150 nan 0.000 0.452 13 F N -0.117 119.813 119.950 -0.034 0.000 2.456 13 F HA 0.292 4.832 4.527 0.022 0.000 0.298 13 F C 0.585 176.363 175.800 -0.036 0.000 1.104 13 F CA 0.345 58.327 58.000 -0.031 0.000 1.435 13 F CB 0.072 39.054 39.000 -0.029 0.000 1.078 13 F HN 0.006 nan 8.300 nan 0.000 0.546 14 L N -0.105 121.139 121.223 0.034 0.000 2.332 14 L HA 0.364 4.718 4.340 0.022 0.000 0.269 14 L C 0.350 177.165 176.870 -0.092 0.000 1.016 14 L CA -1.073 53.729 54.840 -0.064 0.000 0.809 14 L CB 1.597 43.648 42.059 -0.015 0.000 1.280 14 L HN -0.096 nan 8.230 nan 0.000 0.447 15 S N -1.038 114.586 115.700 -0.126 0.000 2.578 15 S HA 0.187 4.670 4.470 0.022 0.000 0.283 15 S C 0.579 175.128 174.600 -0.085 0.000 1.195 15 S CA -0.662 57.480 58.200 -0.097 0.000 1.050 15 S CB 2.000 65.138 63.200 -0.102 0.000 1.012 15 S HN 0.644 nan 8.310 nan 0.000 0.511 16 E N 1.800 121.970 120.200 -0.051 0.000 2.097 16 E HA -0.251 4.112 4.350 0.022 0.000 0.196 16 E C 1.995 178.573 176.600 -0.037 0.000 1.000 16 E CA 2.146 58.529 56.400 -0.028 0.000 0.804 16 E CB -0.303 29.390 29.700 -0.011 0.000 0.740 16 E HN 0.829 nan 8.360 nan 0.000 0.454 17 E N 0.437 120.608 120.200 -0.049 0.000 2.085 17 E HA -0.268 4.095 4.350 0.022 0.000 0.194 17 E C 2.265 178.816 176.600 -0.082 0.000 0.994 17 E CA 1.528 57.901 56.400 -0.046 0.000 0.801 17 E CB -0.748 28.929 29.700 -0.039 0.000 0.743 17 E HN 0.459 nan 8.360 nan 0.000 0.453 18 M N 0.707 120.212 119.600 -0.158 0.000 2.132 18 M HA -0.059 4.435 4.480 0.022 0.000 0.263 18 M C 2.386 178.402 176.300 -0.473 0.000 1.065 18 M CA 1.321 56.416 55.300 -0.341 0.000 1.122 18 M CB -0.042 32.309 32.600 -0.415 0.000 1.365 18 M HN 0.025 nan 8.290 nan 0.000 0.411 19 I N 0.378 120.792 120.570 -0.260 0.000 2.208 19 I HA -0.262 3.921 4.170 0.022 0.000 0.245 19 I C 2.558 178.790 176.117 0.191 0.000 1.097 19 I CA 1.294 62.580 61.300 -0.024 0.000 1.363 19 I CB -0.683 37.364 38.000 0.077 0.000 1.051 19 I HN 0.395 nan 8.210 nan 0.000 0.413 20 A N 0.138 123.004 122.820 0.078 0.000 1.969 20 A HA -0.233 4.100 4.320 0.022 0.000 0.218 20 A C 2.330 179.976 177.584 0.104 0.000 1.169 20 A CA 1.640 53.723 52.037 0.076 0.000 0.635 20 A CB -0.533 18.485 19.000 0.031 0.000 0.810 20 A HN 0.521 nan 8.150 nan 0.000 0.445 21 E N -0.589 119.674 120.200 0.104 0.000 2.072 21 E HA -0.154 4.209 4.350 0.022 0.000 0.191 21 E C 1.766 178.594 176.600 0.379 0.000 0.985 21 E CA 0.930 57.434 56.400 0.173 0.000 0.801 21 E CB -0.300 29.479 29.700 0.131 0.000 0.750 21 E HN 0.723 nan 8.360 nan 0.000 0.452 22 F N 0.788 120.888 119.950 0.251 0.000 2.102 22 F HA -0.178 4.363 4.527 0.022 0.000 0.298 22 F C 2.742 178.792 175.800 0.416 0.000 1.105 22 F CA 0.424 58.667 58.000 0.405 0.000 1.239 22 F CB -0.062 39.250 39.000 0.521 0.000 0.991 22 F HN -0.007 nan 8.300 nan 0.000 0.474 23 K N 0.871 121.522 120.400 0.419 0.000 2.057 23 K HA -0.149 4.184 4.320 0.022 0.000 0.207 23 K C 2.207 178.836 176.600 0.048 0.000 1.049 23 K CA 1.202 57.390 56.287 -0.165 0.000 0.931 23 K CB -0.624 31.576 32.500 -0.499 0.000 0.714 23 K HN 0.191 nan 8.250 nan 0.000 0.440 24 A N 1.245 124.121 122.820 0.094 0.000 1.917 24 A HA -0.207 4.127 4.320 0.022 0.000 0.219 24 A C 2.370 180.029 177.584 0.124 0.000 1.182 24 A CA 2.449 54.538 52.037 0.087 0.000 0.633 24 A CB -0.659 18.398 19.000 0.095 0.000 0.819 24 A HN 0.377 nan 8.150 nan 0.000 0.448 25 A N -1.330 121.614 122.820 0.206 0.000 1.841 25 A HA 0.026 4.360 4.320 0.022 0.000 0.214 25 A C 2.030 179.774 177.584 0.267 0.000 1.195 25 A CA 1.531 53.708 52.037 0.234 0.000 0.611 25 A CB -0.871 18.295 19.000 0.276 0.000 0.835 25 A HN 0.631 nan 8.150 nan 0.000 0.443 26 F N 1.595 121.583 119.950 0.063 0.000 2.045 26 F HA -0.308 4.232 4.527 0.022 0.000 0.297 26 F C 1.764 177.588 175.800 0.040 0.000 1.114 26 F CA 2.568 60.527 58.000 -0.068 0.000 1.207 26 F CB -0.313 38.561 39.000 -0.211 0.000 0.964 26 F HN 0.291 nan 8.300 nan 0.000 0.486 27 D N -0.274 120.190 120.400 0.107 0.000 2.311 27 D HA -0.191 4.462 4.640 0.022 0.000 0.212 27 D C 2.335 178.600 176.300 -0.059 0.000 0.972 27 D CA 0.888 54.897 54.000 0.016 0.000 0.887 27 D CB -0.326 40.484 40.800 0.017 0.000 0.915 27 D HN 0.364 nan 8.370 nan 0.000 0.497 28 M N -0.704 118.860 119.600 -0.061 0.000 2.296 28 M HA -0.082 4.411 4.480 0.022 0.000 0.265 28 M C 0.936 176.966 176.300 -0.449 0.000 1.064 28 M CA 0.992 56.125 55.300 -0.279 0.000 1.109 28 M CB -0.226 32.135 32.600 -0.398 0.000 1.396 28 M HN 0.038 nan 8.290 nan 0.000 0.430 29 F N -1.104 118.708 119.950 -0.231 0.000 2.653 29 F HA 0.128 4.668 4.527 0.022 0.000 0.304 29 F C 0.339 175.989 175.800 -0.249 0.000 1.092 29 F CA -0.758 57.100 58.000 -0.237 0.000 1.279 29 F CB 0.183 39.022 39.000 -0.268 0.000 1.044 29 F HN 0.002 nan 8.300 nan 0.000 0.564 30 D N 0.939 121.280 120.400 -0.099 0.000 2.472 30 D HA 0.467 5.120 4.640 0.022 0.000 0.234 30 D C 0.696 176.962 176.300 -0.057 0.000 1.088 30 D CA -0.202 53.743 54.000 -0.092 0.000 0.882 30 D CB 1.426 42.162 40.800 -0.106 0.000 1.037 30 D HN 0.091 nan 8.370 nan 0.000 0.520 31 A N 3.691 126.484 122.820 -0.045 0.000 1.826 31 A HA -0.118 4.216 4.320 0.022 0.000 0.214 31 A C 1.478 179.048 177.584 -0.024 0.000 1.212 31 A CA 1.425 53.438 52.037 -0.039 0.000 0.605 31 A CB -0.610 18.370 19.000 -0.034 0.000 0.861 31 A HN 0.632 nan 8.150 nan 0.000 0.447 32 D N -0.235 120.157 120.400 -0.014 0.000 2.411 32 D HA 0.195 4.848 4.640 0.022 0.000 0.226 32 D C 1.170 177.472 176.300 0.002 0.000 0.988 32 D CA 0.932 54.930 54.000 -0.004 0.000 0.938 32 D CB -1.014 39.787 40.800 0.002 0.000 0.883 32 D HN 0.851 nan 8.370 nan 0.000 0.525 33 G N -0.171 108.629 108.800 -0.000 0.000 2.305 33 G HA2 -0.250 3.723 3.960 0.022 0.000 0.287 33 G HA3 -0.250 3.723 3.960 0.022 0.000 0.287 33 G C 1.032 175.948 174.900 0.027 0.000 1.036 33 G CA 0.334 45.439 45.100 0.009 0.000 0.887 33 G HN 0.620 nan 8.290 nan 0.000 0.505 34 G N -0.860 107.962 108.800 0.035 0.000 2.551 34 G HA2 0.477 4.450 3.960 0.022 0.000 0.216 34 G HA3 0.477 4.450 3.960 0.022 0.000 0.216 34 G C 1.575 176.528 174.900 0.088 0.000 1.137 34 G CA 1.435 46.566 45.100 0.052 0.000 0.798 34 G HN 2.046 nan 8.290 nan 0.000 0.536 35 G N 0.386 109.263 108.800 0.127 0.000 2.130 35 G HA2 -0.076 3.897 3.960 0.022 0.000 0.216 35 G HA3 -0.076 3.897 3.960 0.022 0.000 0.216 35 G C -0.364 174.756 174.900 0.366 0.000 0.999 35 G CA 0.345 45.581 45.100 0.227 0.000 0.686 35 G HN 1.029 nan 8.290 nan 0.000 0.515 36 D N -0.673 119.882 120.400 0.259 0.000 2.655 36 D HA 0.634 5.287 4.640 0.022 0.000 0.229 36 D C 0.094 176.396 176.300 0.004 0.000 1.229 36 D CA -0.488 53.661 54.000 0.248 0.000 0.807 36 D CB 1.150 42.065 40.800 0.192 0.000 1.514 36 D HN 0.901 nan 8.370 nan 0.000 0.444 37 I N -2.157 118.360 120.570 -0.088 0.000 3.023 37 I HA 0.725 4.908 4.170 0.022 0.000 0.312 37 I C 0.003 176.081 176.117 -0.064 0.000 1.056 37 I CA -1.003 60.179 61.300 -0.196 0.000 1.033 37 I CB 2.046 39.765 38.000 -0.468 0.000 1.233 37 I HN 0.346 nan 8.210 nan 0.000 0.462 38 S N 0.792 116.452 115.700 -0.067 0.000 2.565 38 S HA 0.171 4.655 4.470 0.022 0.000 0.274 38 S C 1.206 175.782 174.600 -0.040 0.000 1.309 38 S CA 0.103 58.284 58.200 -0.031 0.000 1.043 38 S CB 0.872 64.059 63.200 -0.022 0.000 0.939 38 S HN 0.897 nan 8.310 nan 0.000 0.504 39 T N 1.910 116.457 114.554 -0.011 0.000 3.051 39 T HA 0.023 4.386 4.350 0.022 0.000 0.269 39 T C 1.545 176.231 174.700 -0.023 0.000 1.127 39 T CA 0.533 62.632 62.100 -0.002 0.000 1.107 39 T CB -0.183 68.694 68.868 0.016 0.000 0.898 39 T HN 0.517 nan 8.240 nan 0.000 0.517 40 K N 0.933 121.315 120.400 -0.031 0.000 2.211 40 K HA 0.005 4.338 4.320 0.022 0.000 0.203 40 K C 1.768 178.330 176.600 -0.064 0.000 1.050 40 K CA 0.894 57.161 56.287 -0.034 0.000 0.945 40 K CB -0.035 32.453 32.500 -0.019 0.000 0.732 40 K HN 0.395 nan 8.250 nan 0.000 0.451 41 E N 0.358 120.488 120.200 -0.116 0.000 2.472 41 E HA -0.033 4.330 4.350 0.022 0.000 0.196 41 E C 1.673 178.102 176.600 -0.286 0.000 1.033 41 E CA -0.090 56.164 56.400 -0.244 0.000 0.886 41 E CB -0.072 29.411 29.700 -0.363 0.000 0.944 41 E HN 0.092 nan 8.360 nan 0.000 0.492 42 L N 1.101 122.240 121.223 -0.140 0.000 1.990 42 L HA -0.126 4.227 4.340 0.022 0.000 0.213 42 L C 2.070 178.920 176.870 -0.033 0.000 1.072 42 L CA 2.465 57.284 54.840 -0.035 0.000 0.755 42 L CB -0.994 41.094 42.059 0.049 0.000 0.889 42 L HN 0.179 nan 8.230 nan 0.000 0.432 43 G N -2.031 106.740 108.800 -0.049 0.000 2.476 43 G HA2 -0.300 3.673 3.960 0.022 0.000 0.218 43 G HA3 -0.300 3.673 3.960 0.022 0.000 0.218 43 G C 1.441 176.303 174.900 -0.062 0.000 1.164 43 G CA 1.358 46.434 45.100 -0.040 0.000 0.768 43 G HN 0.461 nan 8.290 nan 0.000 0.560 44 T N 0.943 115.426 114.554 -0.119 0.000 2.622 44 T HA -0.164 4.200 4.350 0.022 0.000 0.266 44 T C 2.579 177.189 174.700 -0.150 0.000 1.047 44 T CA 1.678 63.697 62.100 -0.135 0.000 1.159 44 T CB -0.487 68.264 68.868 -0.195 0.000 0.863 44 T HN 0.080 nan 8.240 nan 0.000 0.422 45 V N 1.616 121.347 119.914 -0.304 0.000 2.332 45 V HA -0.240 3.893 4.120 0.022 0.000 0.248 45 V C 2.521 178.638 176.094 0.039 0.000 1.055 45 V CA 1.813 63.995 62.300 -0.196 0.000 1.038 45 V CB -0.770 30.839 31.823 -0.357 0.000 0.651 45 V HN 0.472 nan 8.190 nan 0.000 0.450 46 M N -0.616 119.028 119.600 0.072 0.000 2.080 46 M HA -0.213 4.280 4.480 0.022 0.000 0.260 46 M C 2.527 178.819 176.300 -0.014 0.000 1.068 46 M CA 1.985 57.302 55.300 0.029 0.000 1.109 46 M CB -0.537 32.057 32.600 -0.011 0.000 1.342 46 M HN 0.205 nan 8.290 nan 0.000 0.405 47 R N 0.481 120.976 120.500 -0.007 0.000 2.096 47 R HA -0.130 4.223 4.340 0.022 0.000 0.235 47 R C 2.276 178.590 176.300 0.023 0.000 1.127 47 R CA 1.792 57.893 56.100 0.002 0.000 0.968 47 R CB -0.473 29.829 30.300 0.002 0.000 0.861 47 R HN 0.552 nan 8.270 nan 0.000 0.440 48 M N -0.364 119.259 119.600 0.038 0.000 2.296 48 M HA -0.049 4.444 4.480 0.022 0.000 0.265 48 M C 1.098 177.441 176.300 0.072 0.000 1.064 48 M CA 1.696 57.038 55.300 0.071 0.000 1.109 48 M CB -0.173 32.493 32.600 0.110 0.000 1.396 48 M HN 0.012 nan 8.290 nan 0.000 0.430 49 L N 1.321 122.569 121.223 0.042 0.000 2.783 49 L HA 0.401 4.754 4.340 0.022 0.000 0.236 49 L C 0.958 177.831 176.870 0.006 0.000 1.225 49 L CA 0.070 54.921 54.840 0.017 0.000 1.026 49 L CB -0.424 41.548 42.059 -0.145 0.000 1.314 49 L HN 0.688 nan 8.230 nan 0.000 0.489 50 G N -0.338 108.476 108.800 0.024 0.000 2.198 50 G HA2 -0.236 3.738 3.960 0.022 0.000 0.260 50 G HA3 -0.236 3.738 3.960 0.022 0.000 0.260 50 G C 0.242 175.147 174.900 0.008 0.000 1.025 50 G CA 0.020 45.137 45.100 0.028 0.000 0.769 50 G HN 0.357 nan 8.290 nan 0.000 0.507 51 Q N -0.668 119.120 119.800 -0.021 0.000 2.193 51 Q HA 0.602 4.955 4.340 0.022 0.000 0.246 51 Q C -0.032 175.955 176.000 -0.022 0.000 0.959 51 Q CA -0.832 54.950 55.803 -0.034 0.000 0.904 51 Q CB 1.407 30.098 28.738 -0.079 0.000 1.238 51 Q HN 0.263 nan 8.270 nan 0.000 0.469 52 N N 1.345 120.032 118.700 -0.022 0.000 2.716 52 N HA 0.244 4.997 4.740 0.022 0.000 0.245 52 N C -2.734 172.763 175.510 -0.021 0.000 1.495 52 N CA -1.105 51.935 53.050 -0.016 0.000 0.759 52 N CB 0.922 39.406 38.487 -0.006 0.000 1.261 52 N HN 0.233 nan 8.380 nan 0.000 0.515 53 P HA 0.194 nan 4.420 nan 0.000 0.279 53 P C 0.036 177.323 177.300 -0.021 0.000 1.239 53 P CA -0.158 62.924 63.100 -0.030 0.000 0.789 53 P CB 0.917 32.595 31.700 -0.038 0.000 0.933 54 T N -0.543 113.999 114.554 -0.020 0.000 2.813 54 T HA 0.130 4.493 4.350 0.022 0.000 0.297 54 T C 1.318 176.009 174.700 -0.016 0.000 1.036 54 T CA -0.340 61.751 62.100 -0.015 0.000 1.044 54 T CB 0.852 69.712 68.868 -0.014 0.000 0.993 54 T HN 0.208 nan 8.240 nan 0.000 0.535 55 K N 0.285 120.677 120.400 -0.013 0.000 2.063 55 K HA -0.128 4.206 4.320 0.022 0.000 0.208 55 K C 2.271 178.863 176.600 -0.012 0.000 1.048 55 K CA 1.470 57.750 56.287 -0.012 0.000 0.928 55 K CB -0.376 32.118 32.500 -0.009 0.000 0.713 55 K HN 0.753 nan 8.250 nan 0.000 0.442 56 E N 1.032 121.224 120.200 -0.012 0.000 2.085 56 E HA -0.223 4.140 4.350 0.022 0.000 0.194 56 E C 1.516 178.106 176.600 -0.016 0.000 0.994 56 E CA 1.685 58.078 56.400 -0.013 0.000 0.801 56 E CB 0.030 29.723 29.700 -0.012 0.000 0.743 56 E HN 0.612 nan 8.360 nan 0.000 0.453 57 E N -0.069 120.120 120.200 -0.019 0.000 2.208 57 E HA -0.153 4.210 4.350 0.022 0.000 0.193 57 E C 2.230 178.816 176.600 -0.024 0.000 0.988 57 E CA 0.313 56.699 56.400 -0.024 0.000 0.828 57 E CB -0.240 29.442 29.700 -0.030 0.000 0.763 57 E HN 0.131 nan 8.360 nan 0.000 0.478 58 L N 2.251 123.461 121.223 -0.020 0.000 2.072 58 L HA -0.100 4.253 4.340 0.022 0.000 0.205 58 L C 1.668 178.531 176.870 -0.012 0.000 1.079 58 L CA 1.768 56.598 54.840 -0.017 0.000 0.752 58 L CB -0.528 41.521 42.059 -0.016 0.000 0.906 58 L HN -0.025 nan 8.230 nan 0.000 0.436 59 D N -0.655 119.738 120.400 -0.012 0.000 2.117 59 D HA -0.133 4.520 4.640 0.022 0.000 0.197 59 D C 2.208 178.502 176.300 -0.009 0.000 0.987 59 D CA 1.392 55.387 54.000 -0.009 0.000 0.829 59 D CB -0.043 40.752 40.800 -0.009 0.000 0.961 59 D HN 0.349 nan 8.370 nan 0.000 0.460 60 A N 0.563 123.375 122.820 -0.013 0.000 1.902 60 A HA -0.142 4.191 4.320 0.022 0.000 0.217 60 A C 2.369 179.944 177.584 -0.014 0.000 1.181 60 A CA 0.964 52.992 52.037 -0.015 0.000 0.623 60 A CB -0.698 18.290 19.000 -0.019 0.000 0.818 60 A HN 0.218 nan 8.150 nan 0.000 0.443 61 I N -0.510 120.050 120.570 -0.016 0.000 2.226 61 I HA -0.256 3.928 4.170 0.022 0.000 0.245 61 I C 2.322 178.438 176.117 -0.001 0.000 1.100 61 I CA 1.312 62.603 61.300 -0.014 0.000 1.374 61 I CB -0.388 37.601 38.000 -0.018 0.000 1.057 61 I HN 0.295 nan 8.210 nan 0.000 0.413 62 I N 0.743 121.315 120.570 0.003 0.000 2.163 62 I HA -0.308 3.875 4.170 0.022 0.000 0.243 62 I C 2.494 178.615 176.117 0.008 0.000 1.085 62 I CA 1.502 62.808 61.300 0.010 0.000 1.347 62 I CB -0.342 37.662 38.000 0.006 0.000 1.044 62 I HN 0.192 nan 8.210 nan 0.000 0.408 63 E N 0.473 120.674 120.200 0.002 0.000 2.136 63 E HA -0.339 4.024 4.350 0.022 0.000 0.202 63 E C 2.020 178.620 176.600 -0.000 0.000 1.019 63 E CA 2.173 58.573 56.400 -0.000 0.000 0.819 63 E CB -0.075 29.622 29.700 -0.004 0.000 0.739 63 E HN 0.534 nan 8.360 nan 0.000 0.458 64 E N -0.425 119.774 120.200 -0.002 0.000 2.076 64 E HA -0.131 4.232 4.350 0.022 0.000 0.190 64 E C 2.056 178.658 176.600 0.003 0.000 0.979 64 E CA 1.411 57.809 56.400 -0.004 0.000 0.807 64 E CB 0.163 29.857 29.700 -0.012 0.000 0.761 64 E HN 0.254 nan 8.360 nan 0.000 0.454 65 V N -1.054 118.866 119.914 0.010 0.000 2.535 65 V HA 0.004 4.138 4.120 0.022 0.000 0.246 65 V C 1.253 177.363 176.094 0.025 0.000 1.045 65 V CA 1.564 63.878 62.300 0.022 0.000 1.058 65 V CB -0.291 31.555 31.823 0.038 0.000 0.689 65 V HN 0.065 nan 8.190 nan 0.000 0.461 66 D N 1.085 121.498 120.400 0.021 0.000 3.085 66 D HA 0.327 4.980 4.640 0.022 0.000 0.243 66 D C 1.636 177.945 176.300 0.014 0.000 1.232 66 D CA 0.784 54.796 54.000 0.020 0.000 0.913 66 D CB 0.366 41.176 40.800 0.018 0.000 1.108 66 D HN 0.639 nan 8.370 nan 0.000 0.468 67 E N 0.748 120.956 120.200 0.013 0.000 2.208 67 E HA -0.170 4.193 4.350 0.022 0.000 0.193 67 E C 1.428 178.034 176.600 0.010 0.000 0.988 67 E CA 1.386 57.791 56.400 0.010 0.000 0.828 67 E CB -0.517 29.187 29.700 0.007 0.000 0.763 67 E HN 0.563 nan 8.360 nan 0.000 0.478 68 D N -2.253 118.155 120.400 0.013 0.000 2.354 68 D HA 0.230 4.883 4.640 0.022 0.000 0.209 68 D C 1.476 177.784 176.300 0.012 0.000 1.015 68 D CA 1.023 55.031 54.000 0.013 0.000 0.867 68 D CB 0.145 40.953 40.800 0.015 0.000 0.933 68 D HN 0.813 nan 8.370 nan 0.000 0.520 69 G N -0.294 108.513 108.800 0.013 0.000 2.132 69 G HA2 -0.314 3.659 3.960 0.022 0.000 0.234 69 G HA3 -0.314 3.659 3.960 0.022 0.000 0.234 69 G C 1.179 176.087 174.900 0.013 0.000 0.989 69 G CA 0.465 45.572 45.100 0.012 0.000 0.676 69 G HN 0.293 nan 8.290 nan 0.000 0.522 70 S N -0.408 115.302 115.700 0.017 0.000 2.382 70 S HA 0.269 4.752 4.470 0.022 0.000 0.228 70 S C 2.303 176.914 174.600 0.018 0.000 1.027 70 S CA 1.903 60.115 58.200 0.020 0.000 0.991 70 S CB -0.292 62.924 63.200 0.028 0.000 0.823 70 S HN 2.324 nan 8.310 nan 0.000 0.469 71 G N 0.638 109.450 108.800 0.019 0.000 2.137 71 G HA2 -0.195 3.779 3.960 0.022 0.000 0.237 71 G HA3 -0.195 3.779 3.960 0.022 0.000 0.237 71 G C 0.094 175.005 174.900 0.019 0.000 1.002 71 G CA 0.392 45.501 45.100 0.015 0.000 0.702 71 G HN 0.546 nan 8.290 nan 0.000 0.515 72 T N -0.538 114.034 114.554 0.031 0.000 2.883 72 T HA 0.700 5.064 4.350 0.022 0.000 0.301 72 T C -0.890 173.853 174.700 0.071 0.000 1.158 72 T CA -0.267 61.859 62.100 0.044 0.000 1.007 72 T CB 2.050 70.943 68.868 0.043 0.000 1.186 72 T HN 0.780 nan 8.240 nan 0.000 0.499 73 I N 2.947 123.583 120.570 0.110 0.000 2.533 73 I HA 0.456 4.639 4.170 0.022 0.000 0.290 73 I C -1.181 175.095 176.117 0.265 0.000 1.056 73 I CA -0.878 60.522 61.300 0.166 0.000 1.057 73 I CB 1.682 39.793 38.000 0.185 0.000 1.240 73 I HN 0.754 nan 8.210 nan 0.000 0.423 74 D N 5.089 125.628 120.400 0.232 0.000 2.340 74 D HA 0.103 4.757 4.640 0.022 0.000 0.251 74 D C 0.821 177.268 176.300 0.247 0.000 1.080 74 D CA -0.440 53.725 54.000 0.275 0.000 0.971 74 D CB 0.786 41.691 40.800 0.175 0.000 1.137 74 D HN 0.444 nan 8.370 nan 0.000 0.475 75 F N 0.775 120.658 119.950 -0.113 0.000 2.087 75 F HA -0.230 4.310 4.527 0.022 0.000 0.299 75 F C 1.947 177.668 175.800 -0.132 0.000 1.100 75 F CA 1.834 59.489 58.000 -0.574 0.000 1.226 75 F CB -0.197 38.392 39.000 -0.686 0.000 0.983 75 F HN 0.364 nan 8.300 nan 0.000 0.479 76 E N 0.660 120.810 120.200 -0.082 0.000 2.038 76 E HA -0.258 4.105 4.350 0.022 0.000 0.195 76 E C 2.052 178.583 176.600 -0.116 0.000 1.000 76 E CA 1.894 58.211 56.400 -0.139 0.000 0.803 76 E CB -0.861 28.821 29.700 -0.029 0.000 0.750 76 E HN 0.700 nan 8.360 nan 0.000 0.448 77 E N 0.354 120.540 120.200 -0.023 0.000 2.204 77 E HA -0.166 4.197 4.350 0.022 0.000 0.195 77 E C 2.106 178.699 176.600 -0.010 0.000 0.990 77 E CA 0.753 57.147 56.400 -0.010 0.000 0.821 77 E CB -0.587 29.137 29.700 0.039 0.000 0.750 77 E HN 0.240 nan 8.360 nan 0.000 0.477 78 F N 2.598 122.468 119.950 -0.134 0.000 2.146 78 F HA -0.077 4.464 4.527 0.022 0.000 0.298 78 F C 1.960 177.619 175.800 -0.235 0.000 1.096 78 F CA 1.217 59.141 58.000 -0.127 0.000 1.275 78 F CB -0.046 38.937 39.000 -0.028 0.000 1.008 78 F HN -0.131 nan 8.300 nan 0.000 0.480 79 L N -0.626 120.361 121.223 -0.392 0.000 2.093 79 L HA -0.173 4.180 4.340 0.022 0.000 0.208 79 L C 2.396 179.090 176.870 -0.293 0.000 1.085 79 L CA 0.789 55.388 54.840 -0.401 0.000 0.755 79 L CB -1.275 40.560 42.059 -0.372 0.000 0.904 79 L HN 0.021 nan 8.230 nan 0.000 0.435 80 V N 0.078 119.854 119.914 -0.230 0.000 2.252 80 V HA -0.332 3.801 4.120 0.022 0.000 0.249 80 V C 2.711 178.681 176.094 -0.205 0.000 1.056 80 V CA 1.957 64.151 62.300 -0.177 0.000 1.022 80 V CB -0.440 31.310 31.823 -0.122 0.000 0.641 80 V HN 0.389 nan 8.190 nan 0.000 0.445 81 M N -1.773 117.687 119.600 -0.233 0.000 2.175 81 M HA -0.124 4.370 4.480 0.022 0.000 0.264 81 M C 2.215 178.336 176.300 -0.298 0.000 1.063 81 M CA 1.681 56.843 55.300 -0.231 0.000 1.119 81 M CB -1.060 31.429 32.600 -0.184 0.000 1.377 81 M HN 0.286 nan 8.290 nan 0.000 0.415 82 M N 0.036 119.362 119.600 -0.456 0.000 2.065 82 M HA -0.140 4.353 4.480 0.022 0.000 0.259 82 M C 2.364 178.533 176.300 -0.217 0.000 1.069 82 M CA 1.471 56.506 55.300 -0.442 0.000 1.110 82 M CB -1.232 30.985 32.600 -0.639 0.000 1.328 82 M HN 0.104 nan 8.290 nan 0.000 0.405 83 V N -0.118 119.684 119.914 -0.187 0.000 2.407 83 V HA -0.264 3.869 4.120 0.022 0.000 0.248 83 V C 2.468 178.408 176.094 -0.256 0.000 1.055 83 V CA 1.572 63.747 62.300 -0.208 0.000 1.049 83 V CB -0.797 30.843 31.823 -0.305 0.000 0.662 83 V HN 0.441 nan 8.190 nan 0.000 0.455 84 R N -0.364 120.002 120.500 -0.223 0.000 2.080 84 R HA -0.245 4.108 4.340 0.022 0.000 0.236 84 R C 2.489 178.704 176.300 -0.142 0.000 1.137 84 R CA 1.957 57.948 56.100 -0.182 0.000 0.943 84 R CB -0.424 29.787 30.300 -0.148 0.000 0.846 84 R HN 0.391 nan 8.270 nan 0.000 0.431 85 Q N 0.595 120.314 119.800 -0.135 0.000 2.061 85 Q HA -0.109 4.244 4.340 0.022 0.000 0.204 85 Q C 2.006 177.965 176.000 -0.069 0.000 0.984 85 Q CA 1.829 57.571 55.803 -0.101 0.000 0.846 85 Q CB -0.121 28.544 28.738 -0.122 0.000 0.902 85 Q HN 0.280 nan 8.270 nan 0.000 0.421 86 M N -0.276 119.288 119.600 -0.061 0.000 2.117 86 M HA -0.189 4.304 4.480 0.022 0.000 0.262 86 M C 1.881 178.190 176.300 0.016 0.000 1.065 86 M CA 1.615 56.925 55.300 0.016 0.000 1.114 86 M CB -0.146 32.521 32.600 0.111 0.000 1.361 86 M HN 0.061 nan 8.290 nan 0.000 0.408 87 K N -0.157 120.210 120.400 -0.055 0.000 2.057 87 K HA -0.197 4.136 4.320 0.022 0.000 0.206 87 K C 1.906 178.488 176.600 -0.030 0.000 1.050 87 K CA 1.383 57.642 56.287 -0.047 0.000 0.935 87 K CB -0.397 32.019 32.500 -0.140 0.000 0.715 87 K HN 0.468 nan 8.250 nan 0.000 0.439 88 E N 1.421 121.592 120.200 -0.047 0.000 2.077 88 E HA -0.220 4.144 4.350 0.022 0.000 0.193 88 E C 1.230 177.820 176.600 -0.016 0.000 0.989 88 E CA 1.548 57.926 56.400 -0.036 0.000 0.800 88 E CB 0.134 29.806 29.700 -0.047 0.000 0.746 88 E HN 0.194 nan 8.360 nan 0.000 0.452 89 D N 0.544 120.938 120.400 -0.010 0.000 2.084 89 D HA -0.130 4.523 4.640 0.022 0.000 0.196 89 D C 1.922 178.233 176.300 0.018 0.000 0.985 89 D CA 1.500 55.502 54.000 0.004 0.000 0.826 89 D CB -0.679 40.123 40.800 0.005 0.000 0.978 89 D HN 0.304 nan 8.370 nan 0.000 0.456 90 A N 1.613 124.452 122.820 0.031 0.000 1.869 90 A HA -0.289 4.044 4.320 0.022 0.000 0.218 90 A C 2.053 179.655 177.584 0.030 0.000 1.203 90 A CA 2.293 54.355 52.037 0.041 0.000 0.638 90 A CB -0.709 18.330 19.000 0.065 0.000 0.831 90 A HN 0.149 nan 8.150 nan 0.000 0.450 91 K N -0.662 119.751 120.400 0.023 0.000 2.015 91 K HA -0.211 4.122 4.320 0.022 0.000 0.216 91 K C 2.115 178.724 176.600 0.015 0.000 1.052 91 K CA 2.069 58.364 56.287 0.013 0.000 0.937 91 K CB -0.922 31.579 32.500 0.002 0.000 0.719 91 K HN 0.417 nan 8.250 nan 0.000 0.446 92 G N 2.010 110.817 108.800 0.012 0.000 2.529 92 G HA2 -0.319 3.654 3.960 0.022 0.000 0.219 92 G HA3 -0.319 3.654 3.960 0.022 0.000 0.219 92 G C 1.627 176.542 174.900 0.024 0.000 1.177 92 G CA 1.073 46.182 45.100 0.015 0.000 0.773 92 G HN 0.321 nan 8.290 nan 0.000 0.573 93 K N 0.816 121.231 120.400 0.025 0.000 2.044 93 K HA -0.172 4.161 4.320 0.022 0.000 0.210 93 K C 3.051 179.673 176.600 0.036 0.000 1.049 93 K CA 1.979 58.284 56.287 0.030 0.000 0.927 93 K CB -0.504 32.014 32.500 0.031 0.000 0.713 93 K HN 0.495 nan 8.250 nan 0.000 0.443 94 S N 0.524 116.244 115.700 0.034 0.000 2.368 94 S HA -0.139 4.345 4.470 0.022 0.000 0.225 94 S C 1.787 176.417 174.600 0.049 0.000 1.030 94 S CA 1.070 59.292 58.200 0.036 0.000 0.999 94 S CB -0.267 62.948 63.200 0.024 0.000 0.844 94 S HN 0.202 nan 8.310 nan 0.000 0.459 95 E N 1.600 121.828 120.200 0.047 0.000 2.114 95 E HA -0.173 4.190 4.350 0.022 0.000 0.199 95 E C 2.014 178.685 176.600 0.118 0.000 1.008 95 E CA 1.728 58.171 56.400 0.072 0.000 0.810 95 E CB -0.551 29.185 29.700 0.060 0.000 0.739 95 E HN 0.871 nan 8.360 nan 0.000 0.456 96 E N 0.033 120.282 120.200 0.081 0.000 2.047 96 E HA -0.186 4.177 4.350 0.022 0.000 0.191 96 E C 1.681 178.325 176.600 0.074 0.000 0.987 96 E CA 0.927 57.368 56.400 0.069 0.000 0.799 96 E CB 0.098 29.822 29.700 0.040 0.000 0.752 96 E HN 0.049 nan 8.360 nan 0.000 0.449 97 E N 0.742 120.984 120.200 0.070 0.000 2.153 97 E HA -0.138 4.225 4.350 0.022 0.000 0.194 97 E C 2.192 178.856 176.600 0.106 0.000 0.988 97 E CA 0.527 56.965 56.400 0.063 0.000 0.811 97 E CB -0.184 29.548 29.700 0.053 0.000 0.746 97 E HN 0.384 nan 8.360 nan 0.000 0.466 98 L N 0.353 121.677 121.223 0.168 0.000 2.056 98 L HA -0.156 4.197 4.340 0.022 0.000 0.207 98 L C 2.459 179.624 176.870 0.493 0.000 1.078 98 L CA 1.117 56.151 54.840 0.323 0.000 0.749 98 L CB -0.202 41.988 42.059 0.218 0.000 0.901 98 L HN 0.156 nan 8.230 nan 0.000 0.433 99 E N -0.086 120.330 120.200 0.361 0.000 2.077 99 E HA -0.236 4.127 4.350 0.022 0.000 0.193 99 E C 1.674 178.284 176.600 0.018 0.000 0.989 99 E CA 1.387 57.892 56.400 0.176 0.000 0.800 99 E CB 0.173 29.898 29.700 0.042 0.000 0.746 99 E HN 0.442 nan 8.360 nan 0.000 0.452 100 D N 0.044 120.456 120.400 0.021 0.000 2.097 100 D HA -0.163 4.490 4.640 0.022 0.000 0.195 100 D C 2.022 178.240 176.300 -0.137 0.000 0.989 100 D CA 0.727 54.695 54.000 -0.052 0.000 0.827 100 D CB -0.711 40.068 40.800 -0.035 0.000 0.966 100 D HN 0.236 nan 8.370 nan 0.000 0.456 101 C N 0.400 119.620 119.300 -0.132 0.000 2.385 101 C HA -0.212 4.261 4.460 0.022 0.000 0.275 101 C C 2.551 177.097 174.990 -0.741 0.000 1.207 101 C CA 0.471 59.216 59.018 -0.455 0.000 1.760 101 C CB -1.287 26.359 27.740 -0.157 0.000 2.051 101 C HN 0.293 nan 8.230 nan 0.000 0.467 102 F N 1.212 120.798 119.950 -0.606 0.000 2.075 102 F HA -0.148 4.388 4.527 0.016 0.000 0.297 102 F C 2.541 178.079 175.800 -0.436 0.000 1.113 102 F CA 2.098 59.634 58.000 -0.773 0.000 1.218 102 F CB -0.441 38.173 39.000 -0.643 0.000 0.984 102 F HN 0.008 nan 8.300 nan 0.000 0.472 103 R N 0.409 120.805 120.500 -0.173 0.000 2.105 103 R HA -0.156 4.197 4.340 0.022 0.000 0.239 103 R C 2.098 178.283 176.300 -0.192 0.000 1.135 103 R CA 1.625 57.629 56.100 -0.160 0.000 0.967 103 R CB -0.536 29.699 30.300 -0.109 0.000 0.861 103 R HN 0.324 nan 8.270 nan 0.000 0.442 104 I N -0.467 119.970 120.570 -0.222 0.000 2.233 104 I HA -0.188 3.995 4.170 0.022 0.000 0.243 104 I C 1.690 177.818 176.117 0.018 0.000 1.093 104 I CA 1.203 62.436 61.300 -0.110 0.000 1.380 104 I CB -1.022 36.916 38.000 -0.105 0.000 1.067 104 I HN 0.056 nan 8.210 nan 0.000 0.413 105 F N 1.102 120.910 119.950 -0.236 0.000 2.234 105 F HA -0.120 4.419 4.527 0.020 0.000 0.299 105 F C 1.320 176.924 175.800 -0.327 0.000 1.087 105 F CA 0.295 58.136 58.000 -0.265 0.000 1.340 105 F CB -1.175 37.650 39.000 -0.292 0.000 1.031 105 F HN 0.096 nan 8.300 nan 0.000 0.500 106 D N 0.789 121.014 120.400 -0.293 0.000 2.558 106 D HA 0.061 4.714 4.640 0.022 0.000 0.221 106 D C 1.010 177.225 176.300 -0.142 0.000 1.143 106 D CA 0.102 53.915 54.000 -0.312 0.000 1.010 106 D CB 0.068 40.558 40.800 -0.518 0.000 1.068 106 D HN 0.140 nan 8.370 nan 0.000 0.511 107 K N 1.014 121.367 120.400 -0.078 0.000 2.280 107 K HA -0.120 4.214 4.320 0.022 0.000 0.202 107 K C 1.258 177.840 176.600 -0.031 0.000 1.047 107 K CA 0.902 57.165 56.287 -0.041 0.000 0.942 107 K CB 0.058 32.544 32.500 -0.023 0.000 0.739 107 K HN 0.290 nan 8.250 nan 0.000 0.457 108 N N 0.022 118.706 118.700 -0.027 0.000 2.205 108 N HA 0.111 4.864 4.740 0.022 0.000 0.201 108 N C -0.000 175.506 175.510 -0.006 0.000 1.128 108 N CA 0.498 53.543 53.050 -0.008 0.000 0.867 108 N CB 0.581 39.072 38.487 0.007 0.000 0.996 108 N HN 0.021 nan 8.380 nan 0.000 0.503 109 A N 1.247 124.050 122.820 -0.028 0.000 2.687 109 A HA -0.199 4.135 4.320 0.022 0.000 0.299 109 A C 0.603 178.192 177.584 0.007 0.000 1.497 109 A CA 1.162 53.183 52.037 -0.027 0.000 0.751 109 A CB -2.124 16.859 19.000 -0.028 0.000 1.048 109 A HN 0.693 nan 8.150 nan 0.000 0.464 110 D N -1.523 118.904 120.400 0.044 0.000 2.369 110 D HA 0.381 5.034 4.640 0.022 0.000 0.211 110 D C 1.361 177.720 176.300 0.098 0.000 1.077 110 D CA 0.815 54.885 54.000 0.116 0.000 0.842 110 D CB -0.413 40.507 40.800 0.200 0.000 0.947 110 D HN 1.788 nan 8.370 nan 0.000 0.509 111 G N -0.646 108.150 108.800 -0.006 0.000 2.175 111 G HA2 -0.189 3.785 3.960 0.022 0.000 0.244 111 G HA3 -0.189 3.785 3.960 0.022 0.000 0.244 111 G C -0.153 174.522 174.900 -0.375 0.000 0.982 111 G CA 0.037 45.023 45.100 -0.190 0.000 0.641 111 G HN 0.327 nan 8.290 nan 0.000 0.527 112 F N -0.568 119.473 119.950 0.152 0.000 2.626 112 F HA 0.692 5.221 4.527 0.004 0.000 0.311 112 F C 0.273 176.063 175.800 -0.015 0.000 1.088 112 F CA -1.212 56.889 58.000 0.169 0.000 0.949 112 F CB 1.539 40.605 39.000 0.111 0.000 1.322 112 F HN -0.076 nan 8.300 nan 0.000 0.461 113 I N 2.698 123.396 120.570 0.213 0.000 2.307 113 I HA 0.204 4.387 4.170 0.022 0.000 0.289 113 I C -0.738 175.453 176.117 0.124 0.000 1.021 113 I CA -0.571 60.760 61.300 0.052 0.000 1.224 113 I CB 0.593 38.605 38.000 0.020 0.000 1.376 113 I HN 0.540 nan 8.210 nan 0.000 0.470 114 D N 5.746 126.190 120.400 0.073 0.000 2.432 114 D HA 0.130 4.783 4.640 0.022 0.000 0.258 114 D C 1.127 177.442 176.300 0.026 0.000 1.146 114 D CA -0.645 53.384 54.000 0.048 0.000 1.015 114 D CB 1.320 42.134 40.800 0.024 0.000 1.107 114 D HN 0.294 nan 8.370 nan 0.000 0.529 115 I N -0.011 120.568 120.570 0.015 0.000 2.361 115 I HA -0.248 3.936 4.170 0.022 0.000 0.251 115 I C 1.468 177.582 176.117 -0.006 0.000 1.133 115 I CA 1.520 62.824 61.300 0.007 0.000 1.413 115 I CB -0.349 37.654 38.000 0.004 0.000 1.073 115 I HN 0.445 nan 8.210 nan 0.000 0.424 116 E N 0.544 120.739 120.200 -0.008 0.000 2.047 116 E HA -0.231 4.132 4.350 0.022 0.000 0.191 116 E C 2.015 178.599 176.600 -0.026 0.000 0.987 116 E CA 1.376 57.767 56.400 -0.016 0.000 0.799 116 E CB -0.144 29.547 29.700 -0.014 0.000 0.752 116 E HN 0.520 nan 8.360 nan 0.000 0.449 117 E N 0.511 120.695 120.200 -0.026 0.000 2.051 117 E HA -0.206 4.157 4.350 0.022 0.000 0.192 117 E C 2.080 178.638 176.600 -0.070 0.000 0.991 117 E CA 0.860 57.233 56.400 -0.044 0.000 0.799 117 E CB -0.142 29.532 29.700 -0.043 0.000 0.748 117 E HN 0.090 nan 8.360 nan 0.000 0.449 118 L N 0.902 122.096 121.223 -0.047 0.000 1.990 118 L HA -0.142 4.212 4.340 0.022 0.000 0.213 118 L C 2.192 179.014 176.870 -0.080 0.000 1.072 118 L CA 2.453 57.257 54.840 -0.061 0.000 0.755 118 L CB -1.030 41.027 42.059 -0.004 0.000 0.889 118 L HN 0.135 nan 8.230 nan 0.000 0.432 119 G N -0.604 108.163 108.800 -0.054 0.000 2.459 119 G HA2 -0.298 3.675 3.960 0.022 0.000 0.217 119 G HA3 -0.298 3.675 3.960 0.022 0.000 0.217 119 G C 1.282 176.142 174.900 -0.067 0.000 1.183 119 G CA 0.912 45.981 45.100 -0.051 0.000 0.776 119 G HN 0.683 nan 8.290 nan 0.000 0.552 120 E N 0.616 120.775 120.200 -0.067 0.000 2.023 120 E HA -0.161 4.202 4.350 0.022 0.000 0.196 120 E C 2.509 179.048 176.600 -0.100 0.000 1.003 120 E CA 1.270 57.628 56.400 -0.069 0.000 0.809 120 E CB -0.526 29.141 29.700 -0.055 0.000 0.755 120 E HN 0.496 nan 8.360 nan 0.000 0.449 121 I N 1.576 122.054 120.570 -0.154 0.000 2.208 121 I HA -0.281 3.902 4.170 0.022 0.000 0.245 121 I C 2.710 178.708 176.117 -0.199 0.000 1.097 121 I CA 1.167 62.322 61.300 -0.240 0.000 1.363 121 I CB -0.377 37.312 38.000 -0.518 0.000 1.051 121 I HN 0.098 nan 8.210 nan 0.000 0.413 122 L N 0.171 121.297 121.223 -0.161 0.000 2.017 122 L HA -0.186 4.167 4.340 0.022 0.000 0.208 122 L C 2.834 179.651 176.870 -0.087 0.000 1.073 122 L CA 1.609 56.382 54.840 -0.112 0.000 0.745 122 L CB -0.706 41.305 42.059 -0.080 0.000 0.894 122 L HN 0.235 nan 8.230 nan 0.000 0.432 123 R N 0.020 120.471 120.500 -0.081 0.000 2.120 123 R HA -0.125 4.228 4.340 0.022 0.000 0.234 123 R C 2.238 178.491 176.300 -0.078 0.000 1.123 123 R CA 1.220 57.275 56.100 -0.076 0.000 0.975 123 R CB -0.399 29.863 30.300 -0.065 0.000 0.866 123 R HN 0.339 nan 8.270 nan 0.000 0.446 124 A N 0.997 123.773 122.820 -0.074 0.000 2.121 124 A HA -0.128 4.205 4.320 0.022 0.000 0.218 124 A C 2.192 179.744 177.584 -0.052 0.000 1.154 124 A CA 1.667 53.669 52.037 -0.058 0.000 0.679 124 A CB -0.645 18.324 19.000 -0.052 0.000 0.795 124 A HN 0.486 nan 8.150 nan 0.000 0.458 125 T N -4.120 110.399 114.554 -0.058 0.000 2.915 125 T HA 0.259 4.622 4.350 0.022 0.000 0.269 125 T C 1.626 176.297 174.700 -0.048 0.000 1.071 125 T CA 1.476 63.552 62.100 -0.040 0.000 1.132 125 T CB -0.343 68.505 68.868 -0.034 0.000 0.878 125 T HN 1.658 nan 8.240 nan 0.000 0.479 126 G N 0.557 109.307 108.800 -0.083 0.000 2.176 126 G HA2 -0.194 3.779 3.960 0.022 0.000 0.232 126 G HA3 -0.194 3.779 3.960 0.022 0.000 0.232 126 G C -0.090 174.705 174.900 -0.175 0.000 0.986 126 G CA 0.048 45.076 45.100 -0.120 0.000 0.643 126 G HN 0.609 nan 8.290 nan 0.000 0.522 127 E N 0.663 120.797 120.200 -0.110 0.000 2.390 127 E HA 0.204 4.567 4.350 0.022 0.000 0.261 127 E C -0.034 176.479 176.600 -0.145 0.000 1.076 127 E CA -0.290 56.072 56.400 -0.062 0.000 0.905 127 E CB 0.175 29.872 29.700 -0.005 0.000 0.984 127 E HN 0.525 nan 8.360 nan 0.000 0.427 128 H N 1.047 120.114 119.070 -0.006 0.000 2.680 128 H HA 0.166 4.736 4.556 0.022 0.000 0.224 128 H C -0.213 175.111 175.328 -0.006 0.000 1.866 128 H CA -0.189 55.856 56.048 -0.006 0.000 1.302 128 H CB 0.072 29.832 29.762 -0.004 0.000 1.709 128 H HN 0.018 nan 8.280 nan 0.000 0.537 129 V N 2.884 122.822 119.914 0.040 0.000 2.539 129 V HA 0.219 4.352 4.120 0.022 0.000 0.292 129 V C 0.572 176.677 176.094 0.018 0.000 1.045 129 V CA -0.379 61.936 62.300 0.024 0.000 0.945 129 V CB 1.853 33.675 31.823 -0.002 0.000 0.993 129 V HN 0.737 nan 8.190 nan 0.000 0.464 130 T N 2.027 116.592 114.554 0.020 0.000 2.923 130 T HA 0.406 4.769 4.350 0.022 0.000 0.281 130 T C 0.840 175.543 174.700 0.005 0.000 0.995 130 T CA -0.118 61.991 62.100 0.015 0.000 0.985 130 T CB 1.338 70.218 68.868 0.020 0.000 1.114 130 T HN 0.599 nan 8.240 nan 0.000 0.548 131 E N 0.302 120.503 120.200 0.003 0.000 2.051 131 E HA -0.165 4.198 4.350 0.022 0.000 0.192 131 E C 1.994 178.595 176.600 0.002 0.000 0.991 131 E CA 1.836 58.236 56.400 -0.000 0.000 0.799 131 E CB -0.456 29.244 29.700 -0.001 0.000 0.748 131 E HN 0.874 nan 8.360 nan 0.000 0.449 132 E N -0.210 119.993 120.200 0.005 0.000 2.085 132 E HA -0.227 4.136 4.350 0.022 0.000 0.194 132 E C 1.424 178.028 176.600 0.007 0.000 0.994 132 E CA 1.566 57.969 56.400 0.006 0.000 0.801 132 E CB -0.045 29.659 29.700 0.006 0.000 0.743 132 E HN 0.261 nan 8.360 nan 0.000 0.453 133 D N 0.311 120.715 120.400 0.007 0.000 2.084 133 D HA -0.157 4.496 4.640 0.022 0.000 0.194 133 D C 2.107 178.410 176.300 0.006 0.000 0.990 133 D CA 1.165 55.169 54.000 0.008 0.000 0.826 133 D CB -0.278 40.528 40.800 0.010 0.000 0.971 133 D HN 0.308 nan 8.370 nan 0.000 0.453 134 I N 1.239 121.810 120.570 0.002 0.000 2.208 134 I HA -0.254 3.929 4.170 0.022 0.000 0.245 134 I C 2.140 178.262 176.117 0.007 0.000 1.097 134 I CA 1.271 62.571 61.300 -0.000 0.000 1.363 134 I CB -0.305 37.689 38.000 -0.009 0.000 1.051 134 I HN -0.001 nan 8.210 nan 0.000 0.413 135 E N 0.445 120.649 120.200 0.007 0.000 2.268 135 E HA -0.194 4.169 4.350 0.022 0.000 0.195 135 E C 1.530 178.138 176.600 0.013 0.000 0.995 135 E CA 0.841 57.247 56.400 0.010 0.000 0.836 135 E CB -0.057 29.647 29.700 0.007 0.000 0.763 135 E HN 0.444 nan 8.360 nan 0.000 0.491 136 D N 0.679 121.086 120.400 0.012 0.000 2.097 136 D HA -0.119 4.534 4.640 0.022 0.000 0.197 136 D C 1.859 178.169 176.300 0.018 0.000 0.984 136 D CA 0.575 54.583 54.000 0.013 0.000 0.826 136 D CB -0.112 40.695 40.800 0.011 0.000 0.973 136 D HN 0.056 nan 8.370 nan 0.000 0.460 137 L N 0.334 121.569 121.223 0.019 0.000 2.046 137 L HA -0.125 4.228 4.340 0.022 0.000 0.208 137 L C 2.203 179.096 176.870 0.038 0.000 1.077 137 L CA 1.422 56.277 54.840 0.026 0.000 0.747 137 L CB -0.612 41.462 42.059 0.025 0.000 0.896 137 L HN -0.006 nan 8.230 nan 0.000 0.432 138 M N -0.097 119.525 119.600 0.038 0.000 2.065 138 M HA -0.255 4.238 4.480 0.022 0.000 0.259 138 M C 2.104 178.432 176.300 0.046 0.000 1.069 138 M CA 2.028 57.358 55.300 0.050 0.000 1.110 138 M CB -0.471 32.153 32.600 0.040 0.000 1.328 138 M HN 0.187 nan 8.290 nan 0.000 0.405 139 K N -0.385 120.035 120.400 0.032 0.000 2.063 139 K HA -0.199 4.134 4.320 0.022 0.000 0.208 139 K C 1.873 178.491 176.600 0.030 0.000 1.048 139 K CA 1.820 58.124 56.287 0.028 0.000 0.928 139 K CB -0.657 31.855 32.500 0.020 0.000 0.713 139 K HN 0.548 nan 8.250 nan 0.000 0.442 140 D N 0.475 120.892 120.400 0.028 0.000 2.144 140 D HA -0.104 4.549 4.640 0.022 0.000 0.199 140 D C 1.393 177.712 176.300 0.032 0.000 0.984 140 D CA 1.387 55.401 54.000 0.025 0.000 0.834 140 D CB 0.155 40.967 40.800 0.019 0.000 0.955 140 D HN 0.065 nan 8.370 nan 0.000 0.465 141 S N -0.741 114.986 115.700 0.046 0.000 2.458 141 S HA -0.040 4.443 4.470 0.022 0.000 0.223 141 S C 0.473 175.119 174.600 0.076 0.000 1.019 141 S CA 0.189 58.426 58.200 0.061 0.000 0.937 141 S CB -0.028 63.224 63.200 0.087 0.000 0.788 141 S HN 0.322 nan 8.310 nan 0.000 0.511 142 D N 2.132 122.576 120.400 0.074 0.000 2.470 142 D HA 0.134 4.787 4.640 0.022 0.000 0.226 142 D C 0.923 177.259 176.300 0.060 0.000 1.196 142 D CA -0.061 53.987 54.000 0.080 0.000 0.979 142 D CB 0.312 41.156 40.800 0.074 0.000 1.059 142 D HN -0.174 nan 8.370 nan 0.000 0.515 143 K N 2.257 122.694 120.400 0.061 0.000 2.211 143 K HA -0.083 4.250 4.320 0.022 0.000 0.203 143 K C 1.054 177.681 176.600 0.044 0.000 1.050 143 K CA 0.594 56.908 56.287 0.046 0.000 0.945 143 K CB -0.208 32.316 32.500 0.041 0.000 0.732 143 K HN 0.528 nan 8.250 nan 0.000 0.451 144 N N 0.341 119.074 118.700 0.054 0.000 2.214 144 N HA -0.028 4.725 4.740 0.022 0.000 0.214 144 N C -0.473 175.058 175.510 0.035 0.000 1.132 144 N CA -0.131 52.946 53.050 0.046 0.000 0.856 144 N CB -0.235 38.287 38.487 0.058 0.000 1.020 144 N HN -0.048 nan 8.380 nan 0.000 0.509 145 N N 1.348 120.068 118.700 0.034 0.000 2.721 145 N HA -0.167 4.586 4.740 0.022 0.000 0.249 145 N C -0.639 174.878 175.510 0.011 0.000 1.072 145 N CA 1.322 54.385 53.050 0.022 0.000 0.710 145 N CB -0.976 37.520 38.487 0.015 0.000 0.993 145 N HN 0.691 nan 8.380 nan 0.000 0.547 146 D N -1.360 119.048 120.400 0.012 0.000 2.349 146 D HA 0.229 4.882 4.640 0.022 0.000 0.214 146 D C 1.432 177.708 176.300 -0.040 0.000 1.063 146 D CA 0.774 54.761 54.000 -0.023 0.000 0.847 146 D CB -0.175 40.597 40.800 -0.047 0.000 0.933 146 D HN 0.423 nan 8.370 nan 0.000 0.513 147 G N 0.734 109.530 108.800 -0.007 0.000 2.179 147 G HA2 -0.279 3.694 3.960 0.022 0.000 0.260 147 G HA3 -0.279 3.694 3.960 0.022 0.000 0.260 147 G C 0.272 175.173 174.900 0.001 0.000 0.977 147 G CA 0.318 45.413 45.100 -0.009 0.000 0.641 147 G HN 0.671 nan 8.290 nan 0.000 0.533 148 R N -0.502 120.009 120.500 0.018 0.000 2.888 148 R HA 0.804 5.158 4.340 0.022 0.000 0.264 148 R C -0.937 175.507 176.300 0.239 0.000 1.045 148 R CA -1.273 54.887 56.100 0.100 0.000 0.962 148 R CB 1.281 31.606 30.300 0.041 0.000 1.210 148 R HN 0.231 nan 8.270 nan 0.000 0.479 149 I N 2.141 122.915 120.570 0.339 0.000 2.362 149 I HA 0.153 4.337 4.170 0.022 0.000 0.289 149 I C -0.282 176.155 176.117 0.532 0.000 0.994 149 I CA -0.695 60.838 61.300 0.387 0.000 1.158 149 I CB 1.622 39.848 38.000 0.377 0.000 1.315 149 I HN 0.670 nan 8.210 nan 0.000 0.451 150 D N 4.833 125.491 120.400 0.429 0.000 2.466 150 D HA 0.070 4.724 4.640 0.022 0.000 0.262 150 D C 0.868 177.260 176.300 0.153 0.000 1.177 150 D CA -0.471 53.684 54.000 0.258 0.000 1.035 150 D CB 0.600 41.481 40.800 0.135 0.000 1.105 150 D HN 0.358 nan 8.370 nan 0.000 0.551 151 F N 0.210 119.880 119.950 -0.467 0.000 2.126 151 F HA -0.166 4.375 4.527 0.023 0.000 0.299 151 F C 1.708 177.401 175.800 -0.177 0.000 1.096 151 F CA 1.599 59.136 58.000 -0.772 0.000 1.255 151 F CB -0.330 38.137 39.000 -0.889 0.000 0.997 151 F HN 0.321 nan 8.300 nan 0.000 0.479 152 D N 0.308 120.621 120.400 -0.144 0.000 2.103 152 D HA -0.214 4.439 4.640 0.022 0.000 0.190 152 D C 2.097 178.356 176.300 -0.068 0.000 0.997 152 D CA 1.963 55.884 54.000 -0.132 0.000 0.833 152 D CB -0.196 40.585 40.800 -0.030 0.000 0.961 152 D HN 0.447 nan 8.370 nan 0.000 0.447 153 E N -0.481 119.748 120.200 0.049 0.000 2.153 153 E HA -0.150 4.213 4.350 0.022 0.000 0.194 153 E C 1.899 178.572 176.600 0.122 0.000 0.988 153 E CA 0.334 56.788 56.400 0.090 0.000 0.811 153 E CB -0.209 29.582 29.700 0.151 0.000 0.746 153 E HN 0.274 nan 8.360 nan 0.000 0.466 154 F N 1.193 121.163 119.950 0.032 0.000 2.134 154 F HA -0.155 4.387 4.527 0.026 0.000 0.299 154 F C 1.709 177.485 175.800 -0.040 0.000 1.097 154 F CA 1.247 59.310 58.000 0.105 0.000 1.264 154 F CB -0.037 39.177 39.000 0.355 0.000 1.001 154 F HN -0.075 nan 8.300 nan 0.000 0.479 155 L N 0.181 121.249 121.223 -0.259 0.000 2.056 155 L HA -0.211 4.142 4.340 0.022 0.000 0.207 155 L C 2.562 179.273 176.870 -0.264 0.000 1.078 155 L CA 1.316 55.926 54.840 -0.382 0.000 0.749 155 L CB -0.724 41.068 42.059 -0.446 0.000 0.901 155 L HN 0.045 nan 8.230 nan 0.000 0.433 156 K N -0.212 120.084 120.400 -0.175 0.000 2.057 156 K HA -0.209 4.124 4.320 0.022 0.000 0.207 156 K C 2.081 178.619 176.600 -0.104 0.000 1.049 156 K CA 1.555 57.775 56.287 -0.110 0.000 0.931 156 K CB -0.268 32.194 32.500 -0.062 0.000 0.714 156 K HN 0.303 nan 8.250 nan 0.000 0.440 157 M N 0.457 119.996 119.600 -0.102 0.000 2.065 157 M HA -0.207 4.286 4.480 0.022 0.000 0.259 157 M C 2.108 178.321 176.300 -0.144 0.000 1.069 157 M CA 1.633 56.883 55.300 -0.084 0.000 1.110 157 M CB 0.021 32.608 32.600 -0.021 0.000 1.328 157 M HN 0.027 nan 8.290 nan 0.000 0.405 158 M N 0.244 119.670 119.600 -0.290 0.000 2.098 158 M HA -0.118 4.375 4.480 0.022 0.000 0.262 158 M C 1.770 177.965 176.300 -0.175 0.000 1.072 158 M CA 1.547 56.673 55.300 -0.289 0.000 1.133 158 M CB -1.304 30.974 32.600 -0.536 0.000 1.344 158 M HN 0.316 nan 8.290 nan 0.000 0.414 159 E N 0.457 120.552 120.200 -0.175 0.000 2.502 159 E HA 0.207 4.570 4.350 0.022 0.000 0.194 159 E C 1.287 177.840 176.600 -0.078 0.000 1.062 159 E CA 0.549 56.882 56.400 -0.112 0.000 0.867 159 E CB -0.358 29.278 29.700 -0.106 0.000 0.888 159 E HN 0.540 nan 8.360 nan 0.000 0.510 160 G N 1.908 110.663 108.800 -0.074 0.000 2.574 160 G HA2 -0.365 3.608 3.960 0.022 0.000 0.295 160 G HA3 -0.365 3.608 3.960 0.022 0.000 0.295 160 G C 0.250 175.123 174.900 -0.045 0.000 1.300 160 G CA 0.387 45.457 45.100 -0.050 0.000 0.944 160 G HN 0.524 nan 8.290 nan 0.000 0.551 161 V N 1.040 120.935 119.914 -0.032 0.000 2.370 161 V HA 0.668 4.802 4.120 0.022 0.000 0.257 161 V C 0.961 177.040 176.094 -0.025 0.000 1.064 161 V CA 1.175 63.459 62.300 -0.026 0.000 0.975 161 V CB -0.004 31.807 31.823 -0.019 0.000 1.067 161 V HN 1.969 nan 8.190 nan 0.000 0.485 162 Q N 0.000 119.782 119.800 -0.029 0.000 2.315 162 Q HA 0.000 4.353 4.340 0.022 0.000 0.214 162 Q CA 0.000 55.787 55.803 -0.027 0.000 1.022 162 Q CB 0.000 nan 28.738 nan 0.000 1.108 162 Q HN 0.000 nan 8.270 nan 0.000 0.481