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 2qz8_1_C DATA FIRST_RESID 5 DATA SEQUENCE LDDIDRILVR ELAADGRVTL SELATRAGLS VSAVQSRVRR LESRGVVQGY DATA SEQUENCE SARINPEAVG HLLSAFVAIT PLDPSQPDDA PARLEHIEEV ESCYSVAGEE DATA SEQUENCE SYVMLVRVAS ARALEDLLQR IRTTANVRTR STIILNTFYS DRQHIP 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 5 L HA 0.000 nan 4.340 nan 0.000 0.249 5 L C 0.000 176.869 176.870 -0.002 0.000 1.165 5 L CA 0.000 54.838 54.840 -0.003 0.000 0.813 5 L CB 0.000 42.056 42.059 -0.005 0.000 0.961 6 D N -1.111 119.289 120.400 -0.001 0.000 2.447 6 D HA 0.112 4.752 4.640 0.000 0.000 0.265 6 D C 0.365 176.665 176.300 -0.001 0.000 1.250 6 D CA -0.173 53.827 54.000 -0.000 0.000 1.046 6 D CB 0.793 41.594 40.800 0.001 0.000 1.095 6 D HN 0.519 nan 8.370 nan 0.000 0.555 7 D N -0.754 119.646 120.400 -0.000 0.000 2.218 7 D HA -0.051 4.589 4.640 0.000 0.000 0.204 7 D C 1.821 178.121 176.300 -0.000 0.000 0.976 7 D CA 0.734 54.734 54.000 -0.001 0.000 0.853 7 D CB 0.249 41.049 40.800 0.000 0.000 0.939 7 D HN 0.385 nan 8.370 nan 0.000 0.481 8 I N 0.575 121.146 120.570 0.001 0.000 2.867 8 I HA -0.131 4.039 4.170 0.000 0.000 0.265 8 I C 1.725 177.844 176.117 0.004 0.000 1.162 8 I CA 0.422 61.724 61.300 0.003 0.000 1.471 8 I CB 0.269 38.272 38.000 0.004 0.000 1.123 8 I HN -0.228 nan 8.210 nan 0.000 0.440 9 D N 0.892 121.294 120.400 0.003 0.000 2.183 9 D HA -0.098 4.543 4.640 0.000 0.000 0.203 9 D C 2.125 178.425 176.300 -0.001 0.000 0.969 9 D CA 0.765 54.767 54.000 0.003 0.000 0.842 9 D CB -0.155 40.646 40.800 0.003 0.000 0.957 9 D HN 0.164 nan 8.370 nan 0.000 0.484 10 R N 0.231 120.728 120.500 -0.005 0.000 2.261 10 R HA -0.081 4.260 4.340 0.000 0.000 0.236 10 R C 1.996 178.289 176.300 -0.011 0.000 1.141 10 R CA 0.627 56.719 56.100 -0.012 0.000 1.001 10 R CB -0.025 30.267 30.300 -0.013 0.000 0.866 10 R HN 0.330 nan 8.270 nan 0.000 0.468 11 I N -0.686 119.882 120.570 -0.004 0.000 2.927 11 I HA -0.130 4.040 4.170 0.000 0.000 0.268 11 I C 2.024 178.144 176.117 0.006 0.000 1.153 11 I CA 0.272 61.572 61.300 -0.001 0.000 1.459 11 I CB -0.102 37.899 38.000 0.002 0.000 1.149 11 I HN 0.033 nan 8.210 nan 0.000 0.443 12 L N 0.549 121.778 121.223 0.010 0.000 2.042 12 L HA -0.192 4.148 4.340 0.000 0.000 0.210 12 L C 2.603 179.485 176.870 0.020 0.000 1.076 12 L CA 1.217 56.069 54.840 0.020 0.000 0.749 12 L CB -0.462 41.611 42.059 0.023 0.000 0.893 12 L HN 0.097 nan 8.230 nan 0.000 0.432 13 V N -0.464 119.454 119.914 0.006 0.000 2.323 13 V HA -0.246 3.874 4.120 0.000 0.000 0.244 13 V C 2.623 178.712 176.094 -0.008 0.000 1.041 13 V CA 1.694 63.991 62.300 -0.004 0.000 1.025 13 V CB -0.478 31.335 31.823 -0.016 0.000 0.656 13 V HN 0.393 nan 8.190 nan 0.000 0.451 14 R N 0.332 120.824 120.500 -0.013 0.000 2.091 14 R HA -0.165 4.175 4.340 0.000 0.000 0.238 14 R C 2.234 178.534 176.300 -0.000 0.000 1.136 14 R CA 1.715 57.805 56.100 -0.017 0.000 0.959 14 R CB -0.310 29.978 30.300 -0.021 0.000 0.856 14 R HN 0.467 nan 8.270 nan 0.000 0.437 15 E N 0.199 120.404 120.200 0.010 0.000 2.072 15 E HA -0.128 4.222 4.350 0.000 0.000 0.190 15 E C 2.069 178.690 176.600 0.035 0.000 0.982 15 E CA 1.091 57.504 56.400 0.021 0.000 0.803 15 E CB -0.149 29.565 29.700 0.023 0.000 0.755 15 E HN 0.398 nan 8.360 nan 0.000 0.453 16 L N 0.482 121.731 121.223 0.044 0.000 2.141 16 L HA -0.093 4.247 4.340 0.000 0.000 0.209 16 L C 2.425 179.319 176.870 0.041 0.000 1.094 16 L CA 0.885 55.767 54.840 0.071 0.000 0.763 16 L CB -0.372 41.741 42.059 0.090 0.000 0.908 16 L HN 0.042 nan 8.230 nan 0.000 0.437 17 A N -0.137 122.691 122.820 0.014 0.000 2.015 17 A HA -0.054 4.266 4.320 0.000 0.000 0.219 17 A C 2.500 180.095 177.584 0.019 0.000 1.163 17 A CA 1.385 53.425 52.037 0.005 0.000 0.646 17 A CB -0.427 18.568 19.000 -0.008 0.000 0.806 17 A HN 0.381 nan 8.150 nan 0.000 0.448 18 A N 0.093 122.927 122.820 0.024 0.000 1.841 18 A HA 0.100 4.420 4.320 0.000 0.000 0.214 18 A C 0.878 178.483 177.584 0.035 0.000 1.195 18 A CA 1.512 53.566 52.037 0.027 0.000 0.611 18 A CB -0.122 18.893 19.000 0.024 0.000 0.835 18 A HN 0.652 nan 8.150 nan 0.000 0.443 19 D N -3.395 117.033 120.400 0.045 0.000 2.931 19 D HA 0.290 4.930 4.640 0.000 0.000 0.215 19 D C 0.665 177.018 176.300 0.088 0.000 1.297 19 D CA 0.165 54.200 54.000 0.058 0.000 0.892 19 D CB 0.738 41.566 40.800 0.046 0.000 1.642 19 D HN 0.105 nan 8.370 nan 0.000 0.560 20 G N 2.151 111.032 108.800 0.135 0.000 2.499 20 G HA2 -0.299 3.661 3.960 0.000 0.000 0.221 20 G HA3 -0.299 3.661 3.960 0.000 0.000 0.221 20 G C 1.317 176.310 174.900 0.154 0.000 1.109 20 G CA 0.450 45.706 45.100 0.260 0.000 0.749 20 G HN 0.543 nan 8.290 nan 0.000 0.568 21 R N -0.520 120.029 120.500 0.082 0.000 2.285 21 R HA 0.087 4.427 4.340 0.000 0.000 0.213 21 R C 1.020 177.327 176.300 0.012 0.000 1.068 21 R CA -0.170 55.946 56.100 0.025 0.000 1.004 21 R CB -0.214 30.099 30.300 0.023 0.000 0.873 21 R HN 0.257 nan 8.270 nan 0.000 0.467 22 V N 3.296 123.228 119.914 0.030 0.000 2.509 22 V HA -0.070 4.050 4.120 0.000 0.000 0.297 22 V C 0.311 176.409 176.094 0.006 0.000 1.014 22 V CA 0.233 62.545 62.300 0.021 0.000 1.127 22 V CB 0.388 32.230 31.823 0.032 0.000 0.925 22 V HN 0.346 nan 8.190 nan 0.000 0.480 23 T N 5.823 120.375 114.554 -0.003 0.000 2.898 23 T HA 0.289 4.639 4.350 0.000 0.000 0.301 23 T C 1.375 176.070 174.700 -0.009 0.000 1.049 23 T CA -0.382 61.709 62.100 -0.015 0.000 1.095 23 T CB 0.915 69.774 68.868 -0.014 0.000 0.976 23 T HN 0.541 nan 8.240 nan 0.000 0.539 24 L N 1.188 122.402 121.223 -0.016 0.000 2.034 24 L HA -0.231 4.109 4.340 0.000 0.000 0.217 24 L C 3.022 179.890 176.870 -0.003 0.000 1.077 24 L CA 1.852 56.687 54.840 -0.008 0.000 0.769 24 L CB -1.142 40.909 42.059 -0.013 0.000 0.890 24 L HN 0.758 nan 8.230 nan 0.000 0.435 25 S N -0.648 115.049 115.700 -0.005 0.000 2.368 25 S HA -0.199 4.271 4.470 0.000 0.000 0.225 25 S C 1.845 176.445 174.600 0.001 0.000 1.030 25 S CA 1.376 59.574 58.200 -0.002 0.000 0.999 25 S CB -0.292 62.906 63.200 -0.004 0.000 0.844 25 S HN 0.467 nan 8.310 nan 0.000 0.459 26 E N 0.822 121.023 120.200 0.002 0.000 2.150 26 E HA -0.044 4.306 4.350 0.000 0.000 0.193 26 E C 1.969 178.574 176.600 0.008 0.000 0.985 26 E CA 0.641 57.044 56.400 0.005 0.000 0.814 26 E CB -0.250 29.454 29.700 0.006 0.000 0.752 26 E HN 0.437 nan 8.360 nan 0.000 0.466 27 L N 0.466 121.695 121.223 0.009 0.000 2.027 27 L HA -0.159 4.181 4.340 0.000 0.000 0.206 27 L C 2.611 179.487 176.870 0.009 0.000 1.074 27 L CA 0.929 55.777 54.840 0.012 0.000 0.745 27 L CB -0.522 41.546 42.059 0.016 0.000 0.898 27 L HN 0.119 nan 8.230 nan 0.000 0.433 28 A N 0.260 123.084 122.820 0.007 0.000 1.859 28 A HA -0.281 4.039 4.320 0.000 0.000 0.218 28 A C 2.355 179.942 177.584 0.005 0.000 1.209 28 A CA 2.847 54.887 52.037 0.005 0.000 0.639 28 A CB -1.286 17.716 19.000 0.003 0.000 0.835 28 A HN 0.445 nan 8.150 nan 0.000 0.450 29 T N -1.054 113.503 114.554 0.004 0.000 2.803 29 T HA -0.146 4.204 4.350 0.000 0.000 0.269 29 T C 1.987 176.690 174.700 0.005 0.000 1.052 29 T CA 1.747 63.849 62.100 0.004 0.000 1.136 29 T CB -0.185 68.685 68.868 0.004 0.000 0.864 29 T HN 0.452 nan 8.240 nan 0.000 0.467 30 R N 0.698 121.202 120.500 0.006 0.000 2.200 30 R HA 0.299 4.639 4.340 0.000 0.000 0.208 30 R C 2.097 178.400 176.300 0.006 0.000 1.033 30 R CA 0.728 56.831 56.100 0.006 0.000 1.000 30 R CB -0.143 30.162 30.300 0.008 0.000 0.906 30 R HN 0.377 nan 8.270 nan 0.000 0.462 31 A N -1.200 121.624 122.820 0.006 0.000 2.348 31 A HA 0.332 4.652 4.320 0.000 0.000 0.224 31 A C 1.429 179.016 177.584 0.005 0.000 1.227 31 A CA 0.453 52.493 52.037 0.006 0.000 0.885 31 A CB -0.056 18.949 19.000 0.008 0.000 0.933 31 A HN 0.372 nan 8.150 nan 0.000 0.506 32 G N -0.761 108.042 108.800 0.004 0.000 2.196 32 G HA2 -0.296 3.664 3.960 0.000 0.000 0.268 32 G HA3 -0.296 3.664 3.960 0.000 0.000 0.268 32 G C 0.521 175.423 174.900 0.004 0.000 0.975 32 G CA 1.056 46.158 45.100 0.004 0.000 0.648 32 G HN 0.447 nan 8.290 nan 0.000 0.538 33 L N -0.110 121.116 121.223 0.004 0.000 3.011 33 L HA 0.711 5.051 4.340 0.000 0.000 0.185 33 L C 1.319 178.191 176.870 0.004 0.000 1.457 33 L CA -0.077 54.766 54.840 0.004 0.000 1.482 33 L CB 0.256 42.318 42.059 0.005 0.000 2.432 33 L HN 0.410 nan 8.230 nan 0.000 0.546 34 S N -1.372 114.330 115.700 0.004 0.000 2.566 34 S HA 0.294 4.764 4.470 0.000 0.000 0.298 34 S C 0.508 175.109 174.600 0.003 0.000 1.083 34 S CA -0.338 57.863 58.200 0.003 0.000 0.978 34 S CB 1.708 64.909 63.200 0.002 0.000 1.073 34 S HN 0.451 nan 8.310 nan 0.000 0.491 35 V N -0.200 119.714 119.914 0.001 0.000 2.568 35 V HA -0.076 4.045 4.120 0.000 0.000 0.253 35 V C 2.054 178.147 176.094 -0.000 0.000 1.072 35 V CA 2.314 64.614 62.300 -0.000 0.000 1.084 35 V CB -1.183 30.639 31.823 -0.002 0.000 0.676 35 V HN 0.876 nan 8.190 nan 0.000 0.469 36 S N 0.338 116.038 115.700 0.001 0.000 2.356 36 S HA 0.192 4.662 4.470 0.000 0.000 0.219 36 S C 2.127 176.729 174.600 0.003 0.000 1.036 36 S CA 1.109 59.310 58.200 0.001 0.000 0.965 36 S CB -0.407 62.794 63.200 0.001 0.000 0.864 36 S HN 0.937 nan 8.310 nan 0.000 0.471 37 A N 0.564 123.386 122.820 0.004 0.000 2.066 37 A HA 0.096 4.417 4.320 0.000 0.000 0.218 37 A C 2.133 179.721 177.584 0.008 0.000 1.157 37 A CA 1.117 53.157 52.037 0.005 0.000 0.670 37 A CB -0.589 18.414 19.000 0.005 0.000 0.804 37 A HN 0.424 nan 8.150 nan 0.000 0.453 38 V N 0.417 120.335 119.914 0.007 0.000 2.719 38 V HA -0.211 3.909 4.120 0.000 0.000 0.252 38 V C 2.652 178.754 176.094 0.013 0.000 1.065 38 V CA 2.116 64.422 62.300 0.010 0.000 1.086 38 V CB -0.341 31.488 31.823 0.009 0.000 0.700 38 V HN 0.913 nan 8.190 nan 0.000 0.467 39 Q N 0.559 120.364 119.800 0.009 0.000 2.432 39 Q HA -0.071 4.269 4.340 0.000 0.000 0.205 39 Q C 1.945 177.952 176.000 0.012 0.000 0.945 39 Q CA 1.698 57.506 55.803 0.008 0.000 0.924 39 Q CB -0.314 28.423 28.738 -0.000 0.000 1.016 39 Q HN 0.626 nan 8.270 nan 0.000 0.503 40 S N -0.348 115.359 115.700 0.012 0.000 2.441 40 S HA 0.085 4.555 4.470 0.000 0.000 0.224 40 S C 1.976 176.586 174.600 0.018 0.000 1.043 40 S CA 0.040 58.248 58.200 0.013 0.000 0.948 40 S CB -0.148 63.058 63.200 0.010 0.000 0.810 40 S HN 0.367 nan 8.310 nan 0.000 0.504 41 R N 0.681 121.192 120.500 0.017 0.000 2.083 41 R HA -0.006 4.334 4.340 0.000 0.000 0.237 41 R C 2.241 178.558 176.300 0.029 0.000 1.137 41 R CA 1.667 57.779 56.100 0.020 0.000 0.951 41 R CB -0.794 29.516 30.300 0.017 0.000 0.851 41 R HN 0.350 nan 8.270 nan 0.000 0.434 42 V N 0.682 120.618 119.914 0.037 0.000 2.427 42 V HA -0.233 3.887 4.120 0.000 0.000 0.248 42 V C 2.374 178.508 176.094 0.066 0.000 1.051 42 V CA 1.678 64.014 62.300 0.060 0.000 1.048 42 V CB -0.526 31.339 31.823 0.069 0.000 0.666 42 V HN 0.314 nan 8.190 nan 0.000 0.456 43 R N -0.203 120.325 120.500 0.047 0.000 2.152 43 R HA -0.142 4.198 4.340 0.000 0.000 0.232 43 R C 2.474 178.797 176.300 0.038 0.000 1.117 43 R CA 1.389 57.515 56.100 0.043 0.000 0.981 43 R CB -0.146 30.171 30.300 0.027 0.000 0.870 43 R HN 0.413 nan 8.270 nan 0.000 0.451 44 R N 0.231 120.750 120.500 0.031 0.000 2.057 44 R HA 0.006 4.346 4.340 0.000 0.000 0.224 44 R C 2.267 178.581 176.300 0.023 0.000 1.136 44 R CA 0.824 56.939 56.100 0.024 0.000 0.968 44 R CB -0.228 30.083 30.300 0.018 0.000 0.863 44 R HN 0.226 nan 8.270 nan 0.000 0.433 45 L N 1.031 122.269 121.223 0.026 0.000 2.089 45 L HA -0.244 4.096 4.340 0.000 0.000 0.213 45 L C 2.219 179.100 176.870 0.018 0.000 1.079 45 L CA 1.762 56.614 54.840 0.020 0.000 0.758 45 L CB -0.397 41.676 42.059 0.024 0.000 0.891 45 L HN 0.352 nan 8.230 nan 0.000 0.433 46 E N -0.586 119.636 120.200 0.037 0.000 2.072 46 E HA -0.177 4.173 4.350 0.000 0.000 0.190 46 E C 2.289 178.905 176.600 0.026 0.000 0.982 46 E CA 1.469 57.893 56.400 0.039 0.000 0.803 46 E CB -0.070 29.683 29.700 0.089 0.000 0.755 46 E HN 0.512 nan 8.360 nan 0.000 0.453 47 S N 0.672 116.387 115.700 0.026 0.000 2.461 47 S HA -0.020 4.450 4.470 0.000 0.000 0.228 47 S C 1.814 176.421 174.600 0.012 0.000 1.005 47 S CA 0.280 58.491 58.200 0.019 0.000 0.942 47 S CB -0.010 63.201 63.200 0.018 0.000 0.776 47 S HN 0.079 nan 8.310 nan 0.000 0.514 48 R N 0.547 121.054 120.500 0.010 0.000 2.323 48 R HA 0.192 4.532 4.340 0.000 0.000 0.198 48 R C 1.693 177.994 176.300 0.002 0.000 0.988 48 R CA 0.490 56.594 56.100 0.006 0.000 1.041 48 R CB -0.450 29.854 30.300 0.006 0.000 0.926 48 R HN 0.638 nan 8.270 nan 0.000 0.476 49 G N 0.023 108.823 108.800 -0.000 0.000 2.184 49 G HA2 -0.301 3.659 3.960 0.000 0.000 0.264 49 G HA3 -0.301 3.659 3.960 0.000 0.000 0.264 49 G C 0.856 175.747 174.900 -0.015 0.000 0.975 49 G CA 0.484 45.579 45.100 -0.007 0.000 0.642 49 G HN 0.211 nan 8.290 nan 0.000 0.536 50 V N -0.216 119.690 119.914 -0.014 0.000 2.270 50 V HA -0.036 4.084 4.120 0.000 0.000 0.245 50 V C 1.884 177.953 176.094 -0.042 0.000 1.043 50 V CA 1.801 64.089 62.300 -0.020 0.000 1.014 50 V CB -0.224 31.591 31.823 -0.012 0.000 0.645 50 V HN 0.306 nan 8.190 nan 0.000 0.447 51 V N 1.144 121.026 119.914 -0.053 0.000 2.368 51 V HA 0.144 4.264 4.120 0.000 0.000 0.266 51 V C 0.899 176.913 176.094 -0.133 0.000 1.045 51 V CA 0.131 62.359 62.300 -0.120 0.000 0.899 51 V CB 0.916 32.662 31.823 -0.128 0.000 1.006 51 V HN 0.493 nan 8.190 nan 0.000 0.470 52 Q N 3.354 123.067 119.800 -0.146 0.000 2.376 52 Q HA 0.364 4.704 4.340 0.000 0.000 0.206 52 Q C 0.951 176.870 176.000 -0.135 0.000 0.921 52 Q CA 0.644 56.384 55.803 -0.105 0.000 0.911 52 Q CB 0.899 29.597 28.738 -0.067 0.000 1.032 52 Q HN 0.921 nan 8.270 nan 0.000 0.510 53 G N -1.224 107.412 108.800 -0.275 0.000 2.328 53 G HA2 0.243 4.203 3.960 0.000 0.000 0.295 53 G HA3 0.243 4.203 3.960 0.000 0.000 0.295 53 G C -1.530 173.103 174.900 -0.445 0.000 1.413 53 G CA -0.744 44.205 45.100 -0.251 0.000 0.817 53 G HN 0.091 nan 8.290 nan 0.000 0.546 54 Y N 0.365 120.672 120.300 0.010 0.000 2.675 54 Y HA 0.400 4.950 4.550 0.000 0.000 0.248 54 Y C 1.480 177.387 175.900 0.012 0.000 1.161 54 Y CA -0.397 57.709 58.100 0.011 0.000 1.203 54 Y CB 0.999 39.464 38.460 0.009 0.000 1.262 54 Y HN 0.379 nan 8.280 nan 0.000 0.544 55 S N 1.845 117.610 115.700 0.108 0.000 2.546 55 S HA 0.300 4.770 4.470 0.000 0.000 0.290 55 S C 0.640 175.280 174.600 0.065 0.000 1.290 55 S CA -0.231 58.015 58.200 0.076 0.000 1.069 55 S CB 0.357 63.584 63.200 0.046 0.000 0.846 55 S HN 0.393 nan 8.310 nan 0.000 0.495 56 A N 4.504 127.360 122.820 0.060 0.000 2.462 56 A HA 0.345 4.666 4.320 0.000 0.000 0.243 56 A C 0.363 177.971 177.584 0.040 0.000 1.076 56 A CA -0.413 51.653 52.037 0.049 0.000 0.773 56 A CB 0.235 19.260 19.000 0.041 0.000 1.010 56 A HN 0.667 nan 8.150 nan 0.000 0.493 57 R N 1.818 122.341 120.500 0.038 0.000 2.267 57 R HA 0.328 4.668 4.340 0.000 0.000 0.319 57 R C -0.431 175.889 176.300 0.033 0.000 1.067 57 R CA -0.378 55.744 56.100 0.036 0.000 0.936 57 R CB 0.136 30.459 30.300 0.039 0.000 1.006 57 R HN 0.528 nan 8.270 nan 0.000 0.452 58 I N 2.346 122.935 120.570 0.032 0.000 2.412 58 I HA 0.141 4.311 4.170 0.000 0.000 0.296 58 I C 0.738 176.873 176.117 0.029 0.000 0.987 58 I CA -1.214 60.103 61.300 0.028 0.000 1.180 58 I CB 1.210 39.225 38.000 0.026 0.000 1.340 58 I HN 0.379 nan 8.210 nan 0.000 0.455 59 N N 8.196 126.908 118.700 0.020 0.000 2.417 59 N HA 0.032 4.772 4.740 0.000 0.000 0.272 59 N C -1.785 173.741 175.510 0.025 0.000 1.304 59 N CA -1.012 52.048 53.050 0.017 0.000 0.906 59 N CB 1.134 39.624 38.487 0.004 0.000 1.135 59 N HN 0.285 nan 8.380 nan 0.000 0.483 60 P HA -0.097 nan 4.420 nan 0.000 0.217 60 P C 0.933 178.271 177.300 0.064 0.000 1.150 60 P CA 1.027 64.205 63.100 0.130 0.000 0.832 60 P CB 0.379 32.159 31.700 0.134 0.000 0.787 61 E N -0.329 119.887 120.200 0.027 0.000 2.085 61 E HA -0.185 4.165 4.350 0.000 0.000 0.194 61 E C 2.038 178.616 176.600 -0.037 0.000 0.994 61 E CA 1.353 57.751 56.400 -0.004 0.000 0.801 61 E CB -0.613 29.079 29.700 -0.014 0.000 0.743 61 E HN 0.081 nan 8.360 nan 0.000 0.453 62 A N 0.269 123.068 122.820 -0.035 0.000 2.019 62 A HA -0.127 4.193 4.320 0.000 0.000 0.219 62 A C 2.118 179.656 177.584 -0.078 0.000 1.164 62 A CA 1.463 53.474 52.037 -0.044 0.000 0.644 62 A CB -0.397 18.587 19.000 -0.028 0.000 0.805 62 A HN 0.294 nan 8.150 nan 0.000 0.449 63 V N -4.111 115.729 119.914 -0.123 0.000 3.421 63 V HA 0.571 4.691 4.120 0.000 0.000 0.316 63 V C 1.088 176.980 176.094 -0.336 0.000 1.347 63 V CA 0.584 62.759 62.300 -0.208 0.000 1.183 63 V CB -0.812 30.881 31.823 -0.218 0.000 1.092 63 V HN 1.413 nan 8.190 nan 0.000 0.433 64 G N 0.547 109.203 108.800 -0.240 0.000 2.141 64 G HA2 -0.207 3.753 3.960 0.000 0.000 0.231 64 G HA3 -0.207 3.753 3.960 0.000 0.000 0.231 64 G C -0.101 174.707 174.900 -0.153 0.000 0.984 64 G CA 0.192 45.180 45.100 -0.187 0.000 0.660 64 G HN 0.707 nan 8.290 nan 0.000 0.525 65 H N 0.746 119.799 119.070 -0.028 0.000 2.882 65 H HA 0.421 4.977 4.556 0.000 0.000 0.258 65 H C 1.635 176.940 175.328 -0.038 0.000 1.579 65 H CA -0.422 55.605 56.048 -0.034 0.000 1.340 65 H CB 0.020 29.759 29.762 -0.039 0.000 1.645 65 H HN 0.313 nan 8.280 nan 0.000 0.541 66 L N 1.686 122.949 121.223 0.066 0.000 2.558 66 L HA 0.155 4.495 4.340 0.000 0.000 0.225 66 L C 0.600 177.474 176.870 0.007 0.000 1.128 66 L CA 0.491 55.343 54.840 0.020 0.000 0.868 66 L CB 0.673 42.733 42.059 0.003 0.000 1.006 66 L HN 0.283 nan 8.230 nan 0.000 0.454 67 L N 0.327 121.557 121.223 0.011 0.000 2.404 67 L HA 0.469 4.809 4.340 0.000 0.000 0.272 67 L C -0.894 175.950 176.870 -0.042 0.000 0.980 67 L CA 0.176 55.007 54.840 -0.015 0.000 0.836 67 L CB 1.963 44.016 42.059 -0.011 0.000 1.238 67 L HN -0.046 nan 8.230 nan 0.000 0.408 68 S N 2.850 118.509 115.700 -0.068 0.000 2.568 68 S HA 0.962 5.433 4.470 0.000 0.000 0.302 68 S C -0.569 173.949 174.600 -0.137 0.000 1.082 68 S CA -0.465 57.661 58.200 -0.123 0.000 1.009 68 S CB 2.143 65.253 63.200 -0.150 0.000 1.069 68 S HN 0.786 nan 8.310 nan 0.000 0.500 69 A N 1.354 124.057 122.820 -0.194 0.000 2.604 69 A HA 0.728 5.048 4.320 0.000 0.000 0.295 69 A C -1.817 175.630 177.584 -0.229 0.000 1.067 69 A CA -0.715 51.230 52.037 -0.154 0.000 0.683 69 A CB 0.595 19.567 19.000 -0.046 0.000 1.281 69 A HN 0.562 nan 8.150 nan 0.000 0.407 70 F N 0.944 120.902 119.950 0.014 0.000 2.420 70 F HA 0.506 5.033 4.527 0.000 0.000 0.352 70 F C 0.328 176.144 175.800 0.026 0.000 1.108 70 F CA -0.113 57.904 58.000 0.028 0.000 1.162 70 F CB 1.803 40.819 39.000 0.027 0.000 1.118 70 F HN 0.242 nan 8.300 nan 0.000 0.510 71 V N 3.668 123.705 119.914 0.205 0.000 2.378 71 V HA 0.648 4.768 4.120 0.000 0.000 0.288 71 V C -0.071 176.110 176.094 0.145 0.000 1.016 71 V CA -1.045 61.333 62.300 0.130 0.000 0.840 71 V CB 1.184 33.048 31.823 0.067 0.000 0.994 71 V HN 0.866 nan 8.190 nan 0.000 0.431 72 A N 7.109 130.002 122.820 0.121 0.000 2.289 72 A HA 0.879 5.199 4.320 0.000 0.000 0.298 72 A C -0.300 177.346 177.584 0.103 0.000 1.208 72 A CA -0.412 51.692 52.037 0.112 0.000 0.845 72 A CB 0.296 19.340 19.000 0.073 0.000 1.125 72 A HN 0.977 nan 8.150 nan 0.000 0.517 73 I N -0.547 120.107 120.570 0.140 0.000 2.646 73 I HA 0.814 4.984 4.170 0.000 0.000 0.299 73 I C -0.655 175.552 176.117 0.149 0.000 1.036 73 I CA -0.533 60.849 61.300 0.138 0.000 1.074 73 I CB 2.610 40.698 38.000 0.147 0.000 1.258 73 I HN 0.342 nan 8.210 nan 0.000 0.430 74 T N 4.347 118.963 114.554 0.105 0.000 2.881 74 T HA 0.438 4.788 4.350 0.000 0.000 0.291 74 T C -2.710 172.039 174.700 0.082 0.000 0.990 74 T CA -1.190 60.958 62.100 0.078 0.000 0.976 74 T CB 1.690 70.580 68.868 0.036 0.000 0.970 74 T HN 0.436 nan 8.240 nan 0.000 0.438 75 P HA 0.123 nan 4.420 nan 0.000 0.264 75 P C 0.705 178.034 177.300 0.050 0.000 1.183 75 P CA -0.065 63.084 63.100 0.082 0.000 0.763 75 P CB 0.547 32.300 31.700 0.089 0.000 0.807 76 L N 1.035 122.283 121.223 0.041 0.000 2.291 76 L HA -0.034 4.306 4.340 0.000 0.000 0.214 76 L C 0.892 177.776 176.870 0.024 0.000 1.120 76 L CA 1.301 56.158 54.840 0.029 0.000 0.799 76 L CB -0.303 41.771 42.059 0.025 0.000 0.925 76 L HN 0.393 nan 8.230 nan 0.000 0.446 77 D N -0.518 119.898 120.400 0.027 0.000 2.404 77 D HA 0.194 4.834 4.640 0.000 0.000 0.267 77 D C -1.930 174.385 176.300 0.025 0.000 1.194 77 D CA -1.964 52.049 54.000 0.022 0.000 0.910 77 D CB 1.195 42.006 40.800 0.019 0.000 1.090 77 D HN -0.162 nan 8.370 nan 0.000 0.511 78 P HA -0.042 nan 4.420 nan 0.000 0.239 78 P C 1.100 178.408 177.300 0.014 0.000 1.184 78 P CA 0.472 63.583 63.100 0.018 0.000 0.760 78 P CB 0.119 31.823 31.700 0.006 0.000 0.884 79 S N -2.714 112.994 115.700 0.013 0.000 2.561 79 S HA 0.010 4.480 4.470 0.000 0.000 0.225 79 S C 0.943 175.551 174.600 0.014 0.000 0.977 79 S CA 0.189 58.396 58.200 0.011 0.000 0.926 79 S CB -0.475 62.731 63.200 0.009 0.000 0.769 79 S HN 0.015 nan 8.310 nan 0.000 0.533 80 Q N 1.229 121.041 119.800 0.020 0.000 2.399 80 Q HA 0.538 4.878 4.340 0.000 0.000 0.276 80 Q C -3.062 172.957 176.000 0.032 0.000 1.098 80 Q CA -2.358 53.459 55.803 0.023 0.000 0.827 80 Q CB 1.084 29.834 28.738 0.021 0.000 1.386 80 Q HN 0.100 nan 8.270 nan 0.000 0.443 81 P HA 0.020 nan 4.420 nan 0.000 0.270 81 P C -0.230 177.102 177.300 0.054 0.000 1.242 81 P CA 0.205 63.332 63.100 0.045 0.000 0.768 81 P CB 0.294 32.016 31.700 0.036 0.000 0.820 82 D N 1.081 121.529 120.400 0.081 0.000 2.271 82 D HA -0.089 4.551 4.640 0.000 0.000 0.206 82 D C 0.403 176.740 176.300 0.061 0.000 0.967 82 D CA 0.001 54.051 54.000 0.083 0.000 0.867 82 D CB -0.473 40.408 40.800 0.136 0.000 0.960 82 D HN 0.223 nan 8.370 nan 0.000 0.509 83 D N -1.062 119.379 120.400 0.067 0.000 2.837 83 D HA -0.257 4.383 4.640 0.000 0.000 0.230 83 D C 1.290 177.563 176.300 -0.045 0.000 1.152 83 D CA 0.695 54.708 54.000 0.021 0.000 0.736 83 D CB -1.107 39.701 40.800 0.014 0.000 1.084 83 D HN 0.388 nan 8.370 nan 0.000 0.429 84 A N -0.637 122.124 122.820 -0.099 0.000 1.902 84 A HA -0.040 4.280 4.320 0.000 0.000 0.217 84 A C -0.178 177.228 177.584 -0.296 0.000 1.181 84 A CA 1.604 53.516 52.037 -0.209 0.000 0.623 84 A CB -0.960 17.879 19.000 -0.268 0.000 0.818 84 A HN 0.409 nan 8.150 nan 0.000 0.443 85 P HA -0.152 nan 4.420 nan 0.000 0.215 85 P C 1.795 179.000 177.300 -0.157 0.000 1.157 85 P CA 2.104 65.015 63.100 -0.315 0.000 0.868 85 P CB -0.166 31.362 31.700 -0.287 0.000 0.788 86 A N -0.155 122.603 122.820 -0.103 0.000 1.902 86 A HA -0.217 4.104 4.320 0.000 0.000 0.217 86 A C 2.250 179.829 177.584 -0.009 0.000 1.181 86 A CA 1.648 53.659 52.037 -0.044 0.000 0.623 86 A CB -1.197 17.788 19.000 -0.025 0.000 0.818 86 A HN 0.059 nan 8.150 nan 0.000 0.443 87 R N -0.939 119.551 120.500 -0.016 0.000 2.189 87 R HA 0.072 4.412 4.340 0.000 0.000 0.223 87 R C 1.329 177.680 176.300 0.084 0.000 1.092 87 R CA 1.020 57.141 56.100 0.034 0.000 0.989 87 R CB -0.235 30.072 30.300 0.011 0.000 0.876 87 R HN 0.504 nan 8.270 nan 0.000 0.457 88 L N -0.783 120.426 121.223 -0.023 0.000 2.616 88 L HA 0.108 4.448 4.340 0.000 0.000 0.229 88 L C 1.927 178.695 176.870 -0.171 0.000 1.110 88 L CA 0.029 54.798 54.840 -0.118 0.000 0.884 88 L CB 0.098 42.068 42.059 -0.148 0.000 1.115 88 L HN 0.131 nan 8.230 nan 0.000 0.481 89 E N 0.704 120.867 120.200 -0.062 0.000 2.130 89 E HA -0.284 4.066 4.350 0.000 0.000 0.196 89 E C 2.044 178.614 176.600 -0.050 0.000 0.998 89 E CA 1.637 58.003 56.400 -0.057 0.000 0.806 89 E CB 0.062 29.753 29.700 -0.015 0.000 0.738 89 E HN 0.625 nan 8.360 nan 0.000 0.459 90 H N -0.183 118.860 119.070 -0.045 0.000 2.521 90 H HA -0.003 4.553 4.556 0.000 0.000 0.286 90 H C 0.560 175.868 175.328 -0.034 0.000 1.034 90 H CA 0.355 56.383 56.048 -0.034 0.000 1.278 90 H CB -0.510 29.236 29.762 -0.028 0.000 1.386 90 H HN 0.150 nan 8.280 nan 0.000 0.567 91 I N 2.880 123.108 120.570 -0.571 0.000 2.421 91 I HA -0.039 4.131 4.170 0.000 0.000 0.291 91 I C 0.874 176.878 176.117 -0.189 0.000 1.089 91 I CA 0.146 61.213 61.300 -0.388 0.000 1.354 91 I CB 0.946 38.706 38.000 -0.401 0.000 1.413 91 I HN 0.206 nan 8.210 nan 0.000 0.513 92 E N 3.826 123.957 120.200 -0.116 0.000 2.208 92 E HA -0.182 4.168 4.350 0.000 0.000 0.193 92 E C 1.210 177.750 176.600 -0.100 0.000 0.988 92 E CA 0.928 57.281 56.400 -0.078 0.000 0.828 92 E CB 0.145 29.824 29.700 -0.034 0.000 0.763 92 E HN 0.626 nan 8.360 nan 0.000 0.478 93 E N 0.458 120.588 120.200 -0.117 0.000 2.338 93 E HA -0.059 4.291 4.350 0.000 0.000 0.197 93 E C 0.024 176.528 176.600 -0.159 0.000 1.007 93 E CA 0.285 56.593 56.400 -0.155 0.000 0.849 93 E CB 0.226 29.846 29.700 -0.132 0.000 0.774 93 E HN -0.033 nan 8.360 nan 0.000 0.506 94 V N 2.183 122.014 119.914 -0.138 0.000 2.397 94 V HA -0.019 4.101 4.120 0.000 0.000 0.262 94 V C 1.395 177.417 176.094 -0.119 0.000 1.047 94 V CA 0.227 62.452 62.300 -0.126 0.000 1.003 94 V CB 0.911 32.657 31.823 -0.129 0.000 1.037 94 V HN 0.192 nan 8.190 nan 0.000 0.480 95 E N 4.103 124.234 120.200 -0.115 0.000 2.107 95 E HA -0.054 4.296 4.350 0.000 0.000 0.191 95 E C 0.884 177.429 176.600 -0.092 0.000 0.982 95 E CA 1.025 57.369 56.400 -0.094 0.000 0.809 95 E CB 0.371 30.019 29.700 -0.087 0.000 0.756 95 E HN 0.818 nan 8.360 nan 0.000 0.459 96 S N -1.580 114.058 115.700 -0.103 0.000 2.607 96 S HA 0.553 5.023 4.470 0.000 0.000 0.273 96 S C -1.246 173.202 174.600 -0.254 0.000 1.148 96 S CA -0.915 57.162 58.200 -0.204 0.000 0.833 96 S CB 1.891 65.002 63.200 -0.150 0.000 1.130 96 S HN 0.199 nan 8.310 nan 0.000 0.470 97 C N 2.075 121.086 119.300 -0.482 0.000 2.716 97 C HA 0.785 5.245 4.460 0.000 0.000 0.366 97 C C -2.229 172.511 174.990 -0.417 0.000 1.073 97 C CA -0.376 58.454 59.018 -0.313 0.000 1.260 97 C CB -0.510 27.106 27.740 -0.206 0.000 1.755 97 C HN 0.851 nan 8.230 nan 0.000 0.475 98 Y N 3.561 123.937 120.300 0.128 0.000 2.462 98 Y HA 0.592 5.142 4.550 0.000 0.000 0.346 98 Y C 0.639 176.692 175.900 0.256 0.000 0.976 98 Y CA -0.605 57.584 58.100 0.148 0.000 1.044 98 Y CB 1.730 40.249 38.460 0.098 0.000 1.230 98 Y HN 0.710 nan 8.280 nan 0.000 0.455 99 S N 1.871 117.803 115.700 0.387 0.000 2.565 99 S HA 0.731 5.201 4.470 0.000 0.000 0.274 99 S C -0.323 174.329 174.600 0.086 0.000 1.309 99 S CA -0.603 57.704 58.200 0.179 0.000 1.043 99 S CB 0.898 64.153 63.200 0.093 0.000 0.939 99 S HN 0.760 nan 8.310 nan 0.000 0.504 100 V N -1.321 118.577 119.914 -0.026 0.000 3.102 100 V HA 0.978 5.098 4.120 0.000 0.000 0.312 100 V C 0.089 176.143 176.094 -0.067 0.000 1.135 100 V CA -1.204 61.078 62.300 -0.030 0.000 1.022 100 V CB 1.004 32.810 31.823 -0.029 0.000 1.056 100 V HN 1.256 nan 8.190 nan 0.000 0.436 101 A N 0.675 123.463 122.820 -0.054 0.000 2.304 101 A HA 0.990 5.310 4.320 0.000 0.000 0.271 101 A C 0.823 178.374 177.584 -0.055 0.000 1.091 101 A CA 0.384 52.388 52.037 -0.055 0.000 0.812 101 A CB 0.329 19.303 19.000 -0.043 0.000 1.056 101 A HN 2.949 nan 8.150 nan 0.000 0.489 102 G N -0.321 108.448 108.800 -0.051 0.000 2.352 102 G HA2 -0.078 3.883 3.960 0.000 0.000 0.324 102 G HA3 -0.078 3.883 3.960 0.000 0.000 0.324 102 G C 0.415 175.288 174.900 -0.045 0.000 1.249 102 G CA 0.369 45.441 45.100 -0.046 0.000 1.053 102 G HN 0.805 nan 8.290 nan 0.000 0.492 103 E N 0.110 120.288 120.200 -0.036 0.000 2.076 103 E HA 0.120 4.470 4.350 0.000 0.000 0.190 103 E C 0.897 177.479 176.600 -0.031 0.000 0.979 103 E CA 1.347 57.729 56.400 -0.030 0.000 0.807 103 E CB 0.057 29.745 29.700 -0.020 0.000 0.761 103 E HN 0.487 nan 8.360 nan 0.000 0.454 104 E N -0.926 119.256 120.200 -0.030 0.000 2.280 104 E HA 0.181 4.531 4.350 0.000 0.000 0.264 104 E C 0.435 176.989 176.600 -0.077 0.000 1.064 104 E CA -0.102 56.283 56.400 -0.026 0.000 0.900 104 E CB 1.684 31.390 29.700 0.009 0.000 1.123 104 E HN -0.095 nan 8.360 nan 0.000 0.418 105 S N 0.037 115.665 115.700 -0.120 0.000 2.421 105 S HA 0.088 4.558 4.470 0.000 0.000 0.224 105 S C -0.401 173.859 174.600 -0.566 0.000 1.035 105 S CA 0.627 58.604 58.200 -0.373 0.000 0.953 105 S CB 0.049 62.971 63.200 -0.463 0.000 0.810 105 S HN 0.390 nan 8.310 nan 0.000 0.497 106 Y N -0.404 119.922 120.300 0.044 0.000 2.562 106 Y HA 0.631 5.181 4.550 0.000 0.000 0.345 106 Y C -0.460 175.492 175.900 0.086 0.000 1.045 106 Y CA -1.349 56.793 58.100 0.070 0.000 1.028 106 Y CB 1.536 40.031 38.460 0.058 0.000 1.297 106 Y HN -0.088 nan 8.280 nan 0.000 0.463 107 V N 2.436 122.533 119.914 0.306 0.000 2.680 107 V HA 0.777 4.898 4.120 0.000 0.000 0.309 107 V C -1.243 175.060 176.094 0.348 0.000 1.052 107 V CA -0.821 61.645 62.300 0.277 0.000 0.908 107 V CB 1.810 33.752 31.823 0.198 0.000 1.001 107 V HN 0.836 nan 8.190 nan 0.000 0.431 108 M N 5.613 125.379 119.600 0.276 0.000 2.464 108 M HA 0.536 5.016 4.480 0.000 0.000 0.308 108 M C -1.278 175.143 176.300 0.202 0.000 1.127 108 M CA -0.785 54.631 55.300 0.193 0.000 0.913 108 M CB 2.097 34.732 32.600 0.058 0.000 1.689 108 M HN 0.709 nan 8.290 nan 0.000 0.445 109 L N 3.294 124.597 121.223 0.132 0.000 2.292 109 L HA 0.730 5.070 4.340 0.000 0.000 0.284 109 L C -1.264 175.531 176.870 -0.125 0.000 1.065 109 L CA -0.230 54.552 54.840 -0.097 0.000 0.806 109 L CB 1.279 43.267 42.059 -0.119 0.000 1.175 109 L HN 0.552 nan 8.230 nan 0.000 0.431 110 V N 5.679 125.485 119.914 -0.180 0.000 2.876 110 V HA 0.720 4.840 4.120 0.000 0.000 0.312 110 V C -0.771 175.208 176.094 -0.192 0.000 1.085 110 V CA -0.784 61.424 62.300 -0.154 0.000 0.945 110 V CB 2.285 34.045 31.823 -0.104 0.000 1.017 110 V HN 0.757 nan 8.190 nan 0.000 0.428 111 R N 3.409 123.771 120.500 -0.230 0.000 2.514 111 R HA 0.760 5.100 4.340 0.000 0.000 0.296 111 R C -1.138 174.990 176.300 -0.286 0.000 1.012 111 R CA -0.377 55.544 56.100 -0.299 0.000 0.897 111 R CB 1.895 31.876 30.300 -0.532 0.000 1.184 111 R HN 0.629 nan 8.270 nan 0.000 0.440 112 V N -1.837 118.007 119.914 -0.116 0.000 3.182 112 V HA 0.744 4.864 4.120 0.000 0.000 0.308 112 V C 0.668 176.813 176.094 0.084 0.000 1.240 112 V CA -0.545 61.749 62.300 -0.010 0.000 1.063 112 V CB 1.784 33.592 31.823 -0.025 0.000 1.076 112 V HN 0.643 nan 8.190 nan 0.000 0.446 113 A N 0.589 123.459 122.820 0.084 0.000 2.016 113 A HA 0.549 4.869 4.320 0.000 0.000 0.217 113 A C 1.102 178.704 177.584 0.030 0.000 1.162 113 A CA 1.276 53.353 52.037 0.067 0.000 0.662 113 A CB -0.608 18.419 19.000 0.044 0.000 0.812 113 A HN 2.058 nan 8.150 nan 0.000 0.450 114 S N -4.475 111.236 115.700 0.018 0.000 2.615 114 S HA 0.587 5.057 4.470 0.000 0.000 0.268 114 S C 0.639 175.240 174.600 0.002 0.000 1.146 114 S CA -0.005 58.199 58.200 0.007 0.000 0.818 114 S CB 0.863 64.067 63.200 0.006 0.000 1.111 114 S HN 1.064 nan 8.310 nan 0.000 0.465 115 A N 0.919 123.739 122.820 0.000 0.000 1.933 115 A HA -0.016 4.304 4.320 0.000 0.000 0.218 115 A C 2.100 179.684 177.584 -0.000 0.000 1.175 115 A CA 1.630 53.667 52.037 -0.001 0.000 0.628 115 A CB -0.760 18.241 19.000 0.000 0.000 0.814 115 A HN 0.684 nan 8.150 nan 0.000 0.444 116 R N -0.331 120.169 120.500 0.001 0.000 2.115 116 R HA 0.118 4.458 4.340 0.000 0.000 0.226 116 R C 2.284 178.584 176.300 0.001 0.000 1.100 116 R CA 1.328 57.428 56.100 0.001 0.000 0.980 116 R CB -0.813 29.488 30.300 0.002 0.000 0.875 116 R HN 0.490 nan 8.270 nan 0.000 0.445 117 A N 0.231 123.052 122.820 0.001 0.000 1.968 117 A HA -0.073 4.247 4.320 0.000 0.000 0.217 117 A C 1.940 179.520 177.584 -0.006 0.000 1.169 117 A CA 0.899 52.936 52.037 0.000 0.000 0.638 117 A CB -0.467 18.537 19.000 0.007 0.000 0.812 117 A HN 0.248 nan 8.150 nan 0.000 0.446 118 L N 0.308 121.526 121.223 -0.008 0.000 2.017 118 L HA -0.157 4.183 4.340 0.000 0.000 0.208 118 L C 2.246 179.111 176.870 -0.009 0.000 1.073 118 L CA 2.721 57.553 54.840 -0.014 0.000 0.745 118 L CB -0.708 41.343 42.059 -0.013 0.000 0.894 118 L HN 0.601 nan 8.230 nan 0.000 0.432 119 E N -0.873 119.325 120.200 -0.004 0.000 2.085 119 E HA -0.261 4.089 4.350 0.000 0.000 0.194 119 E C 1.680 178.279 176.600 -0.001 0.000 0.994 119 E CA 1.608 58.008 56.400 -0.001 0.000 0.801 119 E CB -0.048 29.653 29.700 0.001 0.000 0.743 119 E HN 0.573 nan 8.360 nan 0.000 0.453 120 D N 0.413 120.812 120.400 -0.003 0.000 2.097 120 D HA -0.157 4.483 4.640 0.000 0.000 0.197 120 D C 2.035 178.331 176.300 -0.007 0.000 0.984 120 D CA 0.668 54.666 54.000 -0.003 0.000 0.826 120 D CB -0.319 40.480 40.800 -0.001 0.000 0.973 120 D HN 0.202 nan 8.370 nan 0.000 0.460 121 L N 0.682 121.897 121.223 -0.013 0.000 2.017 121 L HA -0.151 4.189 4.340 0.000 0.000 0.208 121 L C 2.019 178.877 176.870 -0.021 0.000 1.073 121 L CA 1.291 56.117 54.840 -0.024 0.000 0.745 121 L CB -0.592 41.446 42.059 -0.035 0.000 0.894 121 L HN -0.056 nan 8.230 nan 0.000 0.432 122 L N -0.456 120.759 121.223 -0.013 0.000 2.012 122 L HA -0.245 4.095 4.340 0.000 0.000 0.210 122 L C 2.704 179.573 176.870 -0.002 0.000 1.073 122 L CA 1.984 56.820 54.840 -0.006 0.000 0.748 122 L CB -1.573 40.487 42.059 0.002 0.000 0.891 122 L HN 0.483 nan 8.230 nan 0.000 0.431 123 Q N -0.109 119.691 119.800 -0.000 0.000 2.096 123 Q HA -0.234 4.106 4.340 0.000 0.000 0.204 123 Q C 2.439 178.441 176.000 0.003 0.000 0.982 123 Q CA 1.887 57.692 55.803 0.003 0.000 0.850 123 Q CB -0.262 28.479 28.738 0.004 0.000 0.901 123 Q HN 0.391 nan 8.270 nan 0.000 0.422 124 R N -0.490 120.008 120.500 -0.002 0.000 2.081 124 R HA -0.103 4.237 4.340 0.000 0.000 0.235 124 R C 2.172 178.469 176.300 -0.006 0.000 1.131 124 R CA 1.595 57.694 56.100 -0.001 0.000 0.960 124 R CB -0.347 29.948 30.300 -0.008 0.000 0.856 124 R HN 0.413 nan 8.270 nan 0.000 0.436 125 I N 0.508 121.067 120.570 -0.018 0.000 2.179 125 I HA -0.260 3.910 4.170 0.000 0.000 0.242 125 I C 2.537 178.651 176.117 -0.004 0.000 1.088 125 I CA 1.349 62.635 61.300 -0.024 0.000 1.357 125 I CB -0.221 37.762 38.000 -0.028 0.000 1.051 125 I HN 0.198 nan 8.210 nan 0.000 0.409 126 R N -0.124 120.379 120.500 0.005 0.000 2.096 126 R HA -0.125 4.216 4.340 0.000 0.000 0.235 126 R C 2.254 178.563 176.300 0.015 0.000 1.127 126 R CA 1.880 57.988 56.100 0.013 0.000 0.968 126 R CB -0.621 29.688 30.300 0.015 0.000 0.861 126 R HN 0.358 nan 8.270 nan 0.000 0.440 127 T N 0.058 114.620 114.554 0.014 0.000 2.851 127 T HA -0.059 4.291 4.350 0.000 0.000 0.262 127 T C 1.837 176.550 174.700 0.023 0.000 1.043 127 T CA 1.527 63.638 62.100 0.018 0.000 1.140 127 T CB -0.122 68.756 68.868 0.017 0.000 0.872 127 T HN 0.282 nan 8.240 nan 0.000 0.446 128 T N 1.965 116.536 114.554 0.029 0.000 2.708 128 T HA 0.011 4.361 4.350 0.000 0.000 0.266 128 T C 2.042 176.763 174.700 0.034 0.000 1.037 128 T CA 1.306 63.434 62.100 0.047 0.000 1.146 128 T CB -0.286 68.628 68.868 0.076 0.000 0.865 128 T HN 0.400 nan 8.240 nan 0.000 0.435 129 A N 0.368 123.200 122.820 0.019 0.000 2.390 129 A HA 0.313 4.633 4.320 0.000 0.000 0.232 129 A C 0.727 178.325 177.584 0.022 0.000 1.233 129 A CA -0.234 51.810 52.037 0.012 0.000 0.907 129 A CB -0.355 18.637 19.000 -0.012 0.000 0.967 129 A HN 0.561 nan 8.150 nan 0.000 0.512 130 N N -0.115 118.599 118.700 0.023 0.000 2.671 130 N HA -0.149 4.592 4.740 0.000 0.000 0.261 130 N C -0.334 175.197 175.510 0.034 0.000 1.053 130 N CA 0.848 53.914 53.050 0.026 0.000 0.732 130 N CB -0.989 37.514 38.487 0.025 0.000 0.887 130 N HN 0.829 nan 8.380 nan 0.000 0.546 131 V N -1.245 118.690 119.914 0.035 0.000 3.141 131 V HA 0.801 4.921 4.120 0.000 0.000 0.312 131 V C 0.245 176.362 176.094 0.038 0.000 1.157 131 V CA -1.119 61.209 62.300 0.047 0.000 1.041 131 V CB 1.914 33.776 31.823 0.065 0.000 1.071 131 V HN 0.387 nan 8.190 nan 0.000 0.441 132 R N 0.237 120.762 120.500 0.041 0.000 2.608 132 R HA 0.863 5.203 4.340 0.000 0.000 0.255 132 R C -0.595 175.730 176.300 0.041 0.000 1.086 132 R CA -0.437 55.684 56.100 0.034 0.000 1.125 132 R CB 1.575 31.893 30.300 0.029 0.000 1.193 132 R HN 0.744 nan 8.270 nan 0.000 0.553 133 T N -0.172 114.403 114.554 0.035 0.000 3.032 133 T HA 0.355 4.705 4.350 0.000 0.000 0.312 133 T C -1.646 173.076 174.700 0.036 0.000 1.078 133 T CA -0.840 61.283 62.100 0.039 0.000 1.028 133 T CB 1.057 69.943 68.868 0.030 0.000 1.091 133 T HN 0.620 nan 8.240 nan 0.000 0.457 134 R N 3.114 123.640 120.500 0.045 0.000 2.483 134 R HA 0.628 4.968 4.340 0.000 0.000 0.303 134 R C -1.242 175.090 176.300 0.055 0.000 0.987 134 R CA -0.423 55.702 56.100 0.042 0.000 0.881 134 R CB 1.154 31.476 30.300 0.036 0.000 1.177 134 R HN 0.586 nan 8.270 nan 0.000 0.451 135 S N 1.953 117.683 115.700 0.049 0.000 2.489 135 S HA 0.360 4.830 4.470 0.000 0.000 0.291 135 S C -0.640 174.002 174.600 0.071 0.000 1.151 135 S CA -0.391 57.846 58.200 0.061 0.000 1.082 135 S CB 1.926 65.150 63.200 0.039 0.000 1.019 135 S HN 0.524 nan 8.310 nan 0.000 0.492 136 T N 3.532 118.153 114.554 0.111 0.000 2.893 136 T HA 0.399 4.749 4.350 0.000 0.000 0.324 136 T C 0.209 174.985 174.700 0.126 0.000 1.082 136 T CA -0.339 61.835 62.100 0.123 0.000 0.983 136 T CB -0.058 68.905 68.868 0.159 0.000 1.005 136 T HN 0.451 nan 8.240 nan 0.000 0.475 137 I N 3.774 124.386 120.570 0.071 0.000 2.556 137 I HA 0.211 4.381 4.170 0.000 0.000 0.284 137 I C 0.432 176.579 176.117 0.050 0.000 1.114 137 I CA -0.316 61.007 61.300 0.039 0.000 1.418 137 I CB 0.678 38.691 38.000 0.021 0.000 1.394 137 I HN 0.456 nan 8.210 nan 0.000 0.552 138 I N 6.958 127.537 120.570 0.014 0.000 2.416 138 I HA 0.055 4.225 4.170 0.000 0.000 0.288 138 I C 1.004 177.120 176.117 -0.002 0.000 1.051 138 I CA -0.004 61.306 61.300 0.016 0.000 1.375 138 I CB 1.042 39.012 38.000 -0.050 0.000 1.407 138 I HN 0.600 nan 8.210 nan 0.000 0.516 139 L N 4.794 126.025 121.223 0.014 0.000 2.298 139 L HA 0.200 4.540 4.340 0.000 0.000 0.209 139 L C 0.382 177.217 176.870 -0.059 0.000 1.084 139 L CA 0.453 55.289 54.840 -0.006 0.000 0.816 139 L CB -0.093 41.980 42.059 0.023 0.000 0.967 139 L HN 0.656 nan 8.230 nan 0.000 0.460 140 N N -1.180 117.469 118.700 -0.085 0.000 2.446 140 N HA 0.136 4.877 4.740 0.000 0.000 0.272 140 N C -1.016 174.345 175.510 -0.248 0.000 1.127 140 N CA -0.353 52.544 53.050 -0.255 0.000 0.896 140 N CB 1.778 39.954 38.487 -0.519 0.000 1.658 140 N HN -0.139 nan 8.380 nan 0.000 0.483 141 T N 1.921 116.316 114.554 -0.264 0.000 2.772 141 T HA 0.407 4.757 4.350 0.000 0.000 0.288 141 T C 0.309 174.874 174.700 -0.224 0.000 0.994 141 T CA -0.384 61.623 62.100 -0.155 0.000 0.951 141 T CB -0.099 68.731 68.868 -0.062 0.000 0.933 141 T HN 0.389 nan 8.240 nan 0.000 0.447 142 F N 3.417 123.298 119.950 -0.115 0.000 2.219 142 F HA 0.254 4.781 4.527 0.000 0.000 0.294 142 F C 0.411 176.262 175.800 0.086 0.000 1.086 142 F CA 0.201 58.166 58.000 -0.058 0.000 1.330 142 F CB 0.149 39.064 39.000 -0.142 0.000 1.047 142 F HN 0.728 nan 8.300 nan 0.000 0.495 143 Y N -2.484 117.940 120.300 0.207 0.000 2.609 143 Y HA 0.632 5.182 4.550 0.000 0.000 0.336 143 Y C -0.530 175.432 175.900 0.102 0.000 1.129 143 Y CA -1.953 56.218 58.100 0.119 0.000 1.040 143 Y CB 1.047 39.570 38.460 0.104 0.000 1.310 143 Y HN -0.178 nan 8.280 nan 0.000 0.460 144 S N -0.989 114.849 115.700 0.231 0.000 2.625 144 S HA 0.447 4.917 4.470 0.000 0.000 0.271 144 S C -1.082 173.604 174.600 0.143 0.000 1.161 144 S CA -0.561 57.731 58.200 0.153 0.000 0.820 144 S CB 1.761 65.017 63.200 0.093 0.000 1.137 144 S HN 0.927 nan 8.310 nan 0.000 0.470 145 D N -0.006 120.465 120.400 0.118 0.000 2.911 145 D HA -0.144 4.496 4.640 0.000 0.000 0.227 145 D C -0.514 175.844 176.300 0.097 0.000 1.164 145 D CA 0.848 54.907 54.000 0.097 0.000 0.782 145 D CB -0.923 39.922 40.800 0.076 0.000 1.094 145 D HN 0.595 nan 8.370 nan 0.000 0.425 146 R N 1.274 121.846 120.500 0.119 0.000 2.308 146 R HA 0.198 4.538 4.340 0.000 0.000 0.325 146 R C 0.515 176.876 176.300 0.101 0.000 1.161 146 R CA -0.067 56.096 56.100 0.106 0.000 1.022 146 R CB 0.515 30.885 30.300 0.117 0.000 1.091 146 R HN 0.244 nan 8.270 nan 0.000 0.497 147 Q N 1.888 121.739 119.800 0.085 0.000 2.267 147 Q HA 0.138 4.478 4.340 0.000 0.000 0.255 147 Q C -0.571 175.498 176.000 0.114 0.000 0.923 147 Q CA -0.543 55.311 55.803 0.085 0.000 0.925 147 Q CB 1.433 30.200 28.738 0.048 0.000 1.195 147 Q HN 0.421 nan 8.270 nan 0.000 0.417 148 H N 3.336 122.418 119.070 0.020 0.000 2.597 148 H HA 0.249 4.805 4.556 0.000 0.000 0.303 148 H C -0.909 174.426 175.328 0.010 0.000 1.057 148 H CA -0.769 55.287 56.048 0.013 0.000 1.261 148 H CB 0.478 30.247 29.762 0.012 0.000 1.397 148 H HN 0.510 nan 8.280 nan 0.000 0.461 149 I N 8.315 128.651 120.570 -0.390 0.000 2.291 149 I HA 0.221 4.391 4.170 0.000 0.000 0.292 149 I C -1.990 173.791 176.117 -0.560 0.000 1.064 149 I CA -1.983 59.099 61.300 -0.363 0.000 1.269 149 I CB 0.267 38.169 38.000 -0.162 0.000 1.418 149 I HN 0.559 nan 8.210 nan 0.000 0.485 150 P HA 0.000 nan 4.420 nan 0.000 0.216 150 P CA 0.000 62.915 63.100 -0.308 0.000 0.800 150 P CB 0.000 31.633 31.700 -0.111 0.000 0.726