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 1sfe_1_A DATA FIRST_RESID 12 DATA SEQUENCE LAVRYALADC ELGRCLVAES ERGICAILLG DDDATLISEL QQMFPAADNA DATA SEQUENCE PADLMFQQHV REVIASLNQR DTPLTLPLDI RGTAFQQQVW QALRTIPCGE DATA SEQUENCE TVSYQQLANA IGKPKAVRAV ASACAANKLA IVIPCHRVVR GDGSLSGYRW DATA SEQUENCE GVSRKAQLLR REAEN 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 12 L HA 0.000 nan 4.340 nan 0.000 0.249 12 L C 0.000 176.876 176.870 0.010 0.000 1.165 12 L CA 0.000 54.862 54.840 0.036 0.000 0.813 12 L CB 0.000 42.097 42.059 0.063 0.000 0.961 13 A N 1.075 123.885 122.820 -0.017 0.000 2.567 13 A HA 0.461 4.772 4.320 -0.016 0.000 0.240 13 A C -0.032 177.496 177.584 -0.093 0.000 1.053 13 A CA 0.637 52.646 52.037 -0.046 0.000 0.755 13 A CB 0.102 19.067 19.000 -0.058 0.000 0.978 13 A HN 0.030 nan 8.150 nan 0.000 0.507 14 V N 4.925 124.776 119.914 -0.105 0.000 2.577 14 V HA 0.434 4.545 4.120 -0.016 0.000 0.303 14 V C 0.098 176.090 176.094 -0.170 0.000 1.042 14 V CA -0.604 61.589 62.300 -0.178 0.000 0.872 14 V CB 1.766 33.456 31.823 -0.221 0.000 0.998 14 V HN 1.018 nan 8.190 nan 0.000 0.423 15 R N 3.380 123.697 120.500 -0.305 0.000 2.604 15 R HA 0.765 5.095 4.340 -0.016 0.000 0.287 15 R C -1.411 174.672 176.300 -0.361 0.000 0.970 15 R CA -0.675 55.130 56.100 -0.492 0.000 0.946 15 R CB 2.221 31.930 30.300 -0.984 0.000 1.127 15 R HN 0.793 nan 8.270 nan 0.000 0.473 16 Y N -1.362 118.791 120.300 -0.245 0.000 2.588 16 Y HA 0.826 5.365 4.550 -0.018 0.000 0.343 16 Y C -1.729 174.363 175.900 0.321 0.000 1.065 16 Y CA -1.279 56.885 58.100 0.107 0.000 1.038 16 Y CB 1.559 40.058 38.460 0.064 0.000 1.297 16 Y HN 0.700 nan 8.280 nan 0.000 0.467 17 A N 2.527 125.684 122.820 0.561 0.000 2.539 17 A HA 0.813 5.124 4.320 -0.016 0.000 0.296 17 A C -2.277 175.473 177.584 0.277 0.000 1.073 17 A CA -0.876 51.352 52.037 0.318 0.000 0.700 17 A CB 1.668 20.746 19.000 0.129 0.000 1.296 17 A HN 0.774 nan 8.150 nan 0.000 0.405 18 L N 0.878 122.212 121.223 0.185 0.000 2.341 18 L HA 0.830 5.161 4.340 -0.016 0.000 0.278 18 L C 0.318 177.217 176.870 0.048 0.000 1.005 18 L CA 0.190 55.102 54.840 0.120 0.000 0.818 18 L CB 1.938 44.077 42.059 0.132 0.000 1.259 18 L HN 1.048 nan 8.230 nan 0.000 0.418 19 A N 1.796 124.626 122.820 0.017 0.000 2.594 19 A HA 0.714 5.024 4.320 -0.016 0.000 0.291 19 A C -1.658 175.915 177.584 -0.017 0.000 1.105 19 A CA -0.740 51.291 52.037 -0.010 0.000 0.694 19 A CB 1.310 20.291 19.000 -0.033 0.000 1.291 19 A HN 0.542 nan 8.150 nan 0.000 0.410 20 D N 0.077 120.464 120.400 -0.021 0.000 2.225 20 D HA 0.572 5.202 4.640 -0.016 0.000 0.249 20 D C -0.122 176.158 176.300 -0.034 0.000 1.052 20 D CA 0.403 54.388 54.000 -0.024 0.000 0.909 20 D CB 1.547 42.336 40.800 -0.017 0.000 1.186 20 D HN 0.943 nan 8.370 nan 0.000 0.431 21 C N -0.668 118.610 119.300 -0.038 0.000 3.332 21 C HA 0.367 4.818 4.460 -0.016 0.000 0.329 21 C C 1.609 176.575 174.990 -0.040 0.000 1.434 21 C CA -0.638 58.353 59.018 -0.045 0.000 1.314 21 C CB 0.824 28.528 27.740 -0.061 0.000 1.664 21 C HN 0.684 nan 8.230 nan 0.000 0.457 22 E N -0.068 120.107 120.200 -0.042 0.000 2.171 22 E HA -0.112 4.228 4.350 -0.016 0.000 0.197 22 E C 1.479 178.057 176.600 -0.036 0.000 0.997 22 E CA 1.428 57.806 56.400 -0.036 0.000 0.810 22 E CB 0.014 29.690 29.700 -0.039 0.000 0.738 22 E HN 0.565 nan 8.360 nan 0.000 0.467 23 L N -0.715 120.479 121.223 -0.048 0.000 2.591 23 L HA 0.226 4.557 4.340 -0.016 0.000 0.228 23 L C 1.189 178.041 176.870 -0.029 0.000 1.133 23 L CA 1.048 55.864 54.840 -0.041 0.000 0.880 23 L CB -0.927 41.094 42.059 -0.063 0.000 1.033 23 L HN 0.246 nan 8.230 nan 0.000 0.450 24 G N 0.358 109.140 108.800 -0.030 0.000 2.408 24 G HA2 -0.196 3.754 3.960 -0.016 0.000 0.204 24 G HA3 -0.196 3.754 3.960 -0.016 0.000 0.204 24 G C -0.377 174.506 174.900 -0.029 0.000 1.186 24 G CA -0.639 44.449 45.100 -0.020 0.000 1.139 24 G HN 0.184 nan 8.290 nan 0.000 0.563 25 R N 0.342 120.829 120.500 -0.021 0.000 2.340 25 R HA 0.611 4.942 4.340 -0.016 0.000 0.300 25 R C 0.595 176.867 176.300 -0.047 0.000 1.069 25 R CA 0.529 56.616 56.100 -0.022 0.000 0.984 25 R CB -0.022 30.276 30.300 -0.004 0.000 1.003 25 R HN 1.369 nan 8.270 nan 0.000 0.459 26 C N 3.415 122.685 119.300 -0.050 0.000 2.889 26 C HA 0.773 5.224 4.460 -0.016 0.000 0.307 26 C C -0.904 174.066 174.990 -0.033 0.000 1.251 26 C CA -1.470 57.500 59.018 -0.079 0.000 1.593 26 C CB 0.713 28.385 27.740 -0.114 0.000 2.104 26 C HN 0.836 nan 8.230 nan 0.000 0.476 27 L N 2.678 123.879 121.223 -0.036 0.000 2.333 27 L HA 0.832 5.163 4.340 -0.016 0.000 0.280 27 L C -0.904 175.989 176.870 0.039 0.000 1.004 27 L CA -0.295 54.561 54.840 0.026 0.000 0.820 27 L CB 1.545 43.601 42.059 -0.005 0.000 1.247 27 L HN 0.785 nan 8.230 nan 0.000 0.416 28 V N 4.520 124.499 119.914 0.108 0.000 2.513 28 V HA 0.883 4.993 4.120 -0.016 0.000 0.299 28 V C 0.022 176.268 176.094 0.253 0.000 1.035 28 V CA -0.237 62.135 62.300 0.119 0.000 0.889 28 V CB 1.510 33.373 31.823 0.066 0.000 0.988 28 V HN 0.902 nan 8.190 nan 0.000 0.440 29 A N 3.898 126.829 122.820 0.185 0.000 2.475 29 A HA 0.876 5.186 4.320 -0.016 0.000 0.301 29 A C -0.844 176.774 177.584 0.055 0.000 1.059 29 A CA -0.580 51.538 52.037 0.135 0.000 0.710 29 A CB 1.824 20.837 19.000 0.022 0.000 1.288 29 A HN 0.792 nan 8.150 nan 0.000 0.408 30 E N 1.026 121.207 120.200 -0.032 0.000 2.278 30 E HA 0.543 4.883 4.350 -0.016 0.000 0.272 30 E C -0.223 176.275 176.600 -0.169 0.000 0.890 30 E CA -0.314 56.064 56.400 -0.038 0.000 0.770 30 E CB 1.787 31.585 29.700 0.163 0.000 1.212 30 E HN 0.844 nan 8.360 nan 0.000 0.415 31 S N 2.771 118.379 115.700 -0.155 0.000 2.590 31 S HA 0.249 4.709 4.470 -0.016 0.000 0.282 31 S C 0.913 175.471 174.600 -0.071 0.000 1.136 31 S CA -0.415 57.695 58.200 -0.150 0.000 1.030 31 S CB 0.944 64.050 63.200 -0.158 0.000 1.195 31 S HN 0.587 nan 8.310 nan 0.000 0.506 32 E N -0.343 119.829 120.200 -0.047 0.000 2.435 32 E HA 0.175 4.515 4.350 -0.016 0.000 0.195 32 E C 1.933 178.535 176.600 0.004 0.000 1.029 32 E CA 0.473 56.865 56.400 -0.014 0.000 0.865 32 E CB -0.028 29.664 29.700 -0.013 0.000 0.833 32 E HN 0.565 nan 8.360 nan 0.000 0.510 33 R N -1.255 119.243 120.500 -0.003 0.000 2.140 33 R HA 0.321 4.651 4.340 -0.016 0.000 0.213 33 R C 0.653 176.956 176.300 0.006 0.000 1.059 33 R CA 0.726 56.831 56.100 0.008 0.000 1.000 33 R CB 0.798 31.106 30.300 0.013 0.000 0.910 33 R HN 0.136 nan 8.270 nan 0.000 0.455 34 G N -0.375 108.425 108.800 -0.001 0.000 2.343 34 G HA2 0.075 4.025 3.960 -0.016 0.000 0.289 34 G HA3 0.075 4.025 3.960 -0.016 0.000 0.289 34 G C -1.424 173.471 174.900 -0.007 0.000 1.295 34 G CA -1.091 44.007 45.100 -0.004 0.000 0.869 34 G HN -0.098 nan 8.290 nan 0.000 0.522 35 I N 1.405 121.972 120.570 -0.006 0.000 2.752 35 I HA 0.094 4.254 4.170 -0.016 0.000 0.286 35 I C 1.854 177.956 176.117 -0.024 0.000 1.180 35 I CA 0.246 61.546 61.300 0.001 0.000 1.404 35 I CB -0.087 37.910 38.000 -0.004 0.000 1.389 35 I HN 0.904 nan 8.210 nan 0.000 0.549 36 C N 3.861 123.125 119.300 -0.060 0.000 3.183 36 C HA 0.782 5.233 4.460 -0.016 0.000 0.285 36 C C 0.621 175.619 174.990 0.014 0.000 1.313 36 C CA 0.057 59.030 59.018 -0.076 0.000 1.711 36 C CB -0.515 27.049 27.740 -0.292 0.000 2.135 36 C HN 0.878 nan 8.230 nan 0.000 0.651 37 A N 0.536 123.368 122.820 0.021 0.000 2.565 37 A HA 0.738 5.048 4.320 -0.016 0.000 0.298 37 A C -1.446 176.160 177.584 0.037 0.000 1.062 37 A CA -0.223 51.870 52.037 0.094 0.000 0.723 37 A CB 0.480 19.616 19.000 0.228 0.000 1.282 37 A HN 0.408 nan 8.150 nan 0.000 0.400 38 I N 2.768 123.335 120.570 -0.004 0.000 2.503 38 I HA 0.392 4.552 4.170 -0.016 0.000 0.282 38 I C -1.042 174.951 176.117 -0.207 0.000 1.059 38 I CA -0.140 61.103 61.300 -0.096 0.000 1.081 38 I CB 1.488 39.407 38.000 -0.135 0.000 1.210 38 I HN 0.533 nan 8.210 nan 0.000 0.450 39 L N 6.607 127.719 121.223 -0.184 0.000 2.346 39 L HA 0.678 5.009 4.340 -0.016 0.000 0.274 39 L C -0.741 175.889 176.870 -0.399 0.000 1.007 39 L CA -0.761 53.930 54.840 -0.248 0.000 0.818 39 L CB 2.045 44.141 42.059 0.061 0.000 1.284 39 L HN 0.386 nan 8.230 nan 0.000 0.424 40 L N 1.370 122.174 121.223 -0.698 0.000 2.333 40 L HA 1.004 5.334 4.340 -0.016 0.000 0.269 40 L C 0.271 177.095 176.870 -0.076 0.000 1.010 40 L CA -0.442 54.162 54.840 -0.394 0.000 0.818 40 L CB 1.978 43.750 42.059 -0.479 0.000 1.306 40 L HN 0.776 nan 8.230 nan 0.000 0.430 41 G N 0.109 108.897 108.800 -0.020 0.000 2.342 41 G HA2 0.191 4.142 3.960 -0.016 0.000 0.297 41 G HA3 0.191 4.142 3.960 -0.016 0.000 0.297 41 G C -0.866 174.049 174.900 0.026 0.000 1.313 41 G CA -0.372 44.756 45.100 0.046 0.000 0.830 41 G HN 0.524 nan 8.290 nan 0.000 0.506 42 D N -0.491 119.931 120.400 0.035 0.000 2.422 42 D HA 0.088 4.719 4.640 -0.016 0.000 0.218 42 D C -0.223 176.089 176.300 0.021 0.000 1.047 42 D CA 0.754 54.770 54.000 0.026 0.000 0.885 42 D CB 1.028 41.847 40.800 0.031 0.000 1.035 42 D HN 0.553 nan 8.370 nan 0.000 0.502 43 D N 0.472 120.886 120.400 0.023 0.000 2.819 43 D HA 0.063 4.694 4.640 -0.016 0.000 0.232 43 D C 0.093 176.405 176.300 0.019 0.000 1.160 43 D CA -0.398 53.614 54.000 0.020 0.000 0.858 43 D CB 2.461 43.273 40.800 0.020 0.000 1.610 43 D HN -0.390 nan 8.370 nan 0.000 0.481 44 D N 1.669 122.081 120.400 0.021 0.000 2.123 44 D HA -0.139 4.492 4.640 -0.016 0.000 0.196 44 D C 2.061 178.368 176.300 0.012 0.000 0.992 44 D CA 2.142 56.156 54.000 0.023 0.000 0.833 44 D CB -0.461 40.364 40.800 0.042 0.000 0.954 44 D HN 0.626 nan 8.370 nan 0.000 0.455 45 A N 0.682 123.512 122.820 0.016 0.000 1.903 45 A HA -0.257 4.053 4.320 -0.016 0.000 0.219 45 A C 2.407 179.990 177.584 -0.000 0.000 1.191 45 A CA 3.301 55.344 52.037 0.010 0.000 0.638 45 A CB -1.261 nan 19.000 nan 0.000 0.823 45 A HN 0.440 nan 8.150 nan 0.000 0.451 46 T N -1.618 112.939 114.554 0.005 0.000 2.777 46 T HA -0.033 4.308 4.350 -0.016 0.000 0.266 46 T C 1.874 176.575 174.700 0.001 0.000 1.040 46 T CA 1.301 63.405 62.100 0.006 0.000 1.141 46 T CB -0.651 68.228 68.868 0.018 0.000 0.868 46 T HN 0.300 nan 8.240 nan 0.000 0.444 47 L N 0.469 121.691 121.223 -0.001 0.000 2.012 47 L HA -0.040 4.290 4.340 -0.016 0.000 0.210 47 L C 2.837 179.662 176.870 -0.075 0.000 1.073 47 L CA 1.601 56.431 54.840 -0.016 0.000 0.748 47 L CB -0.675 41.371 42.059 -0.021 0.000 0.891 47 L HN 0.277 nan 8.230 nan 0.000 0.431 48 I N -0.481 120.021 120.570 -0.113 0.000 2.315 48 I HA -0.242 3.918 4.170 -0.016 0.000 0.248 48 I C 2.631 178.680 176.117 -0.113 0.000 1.117 48 I CA 1.430 62.611 61.300 -0.198 0.000 1.404 48 I CB -0.320 37.585 38.000 -0.158 0.000 1.071 48 I HN 0.281 nan 8.210 nan 0.000 0.419 49 S N 0.069 115.738 115.700 -0.053 0.000 2.387 49 S HA -0.168 4.293 4.470 -0.016 0.000 0.226 49 S C 1.863 176.446 174.600 -0.029 0.000 1.026 49 S CA 0.808 58.990 58.200 -0.031 0.000 0.972 49 S CB -0.424 62.767 63.200 -0.016 0.000 0.814 49 S HN 0.443 nan 8.310 nan 0.000 0.477 50 E N 1.014 121.201 120.200 -0.022 0.000 2.058 50 E HA -0.140 4.200 4.350 -0.016 0.000 0.194 50 E C 2.040 178.634 176.600 -0.010 0.000 0.997 50 E CA 1.096 57.491 56.400 -0.008 0.000 0.801 50 E CB -0.150 29.566 29.700 0.026 0.000 0.746 50 E HN 0.357 nan 8.360 nan 0.000 0.450 51 L N 0.879 122.092 121.223 -0.015 0.000 2.056 51 L HA -0.201 4.130 4.340 -0.016 0.000 0.207 51 L C 2.263 179.150 176.870 0.028 0.000 1.078 51 L CA 1.768 56.621 54.840 0.023 0.000 0.749 51 L CB -0.673 41.352 42.059 -0.056 0.000 0.901 51 L HN 0.265 nan 8.230 nan 0.000 0.433 52 Q N -0.534 119.256 119.800 -0.016 0.000 2.181 52 Q HA -0.288 4.043 4.340 -0.016 0.000 0.205 52 Q C 2.192 178.183 176.000 -0.016 0.000 0.980 52 Q CA 1.914 57.721 55.803 0.006 0.000 0.862 52 Q CB 0.033 28.770 28.738 -0.001 0.000 0.905 52 Q HN 0.536 nan 8.270 nan 0.000 0.429 53 Q N -0.541 119.235 119.800 -0.041 0.000 2.096 53 Q HA -0.198 4.132 4.340 -0.016 0.000 0.204 53 Q C 1.903 177.827 176.000 -0.127 0.000 0.982 53 Q CA 2.051 57.814 55.803 -0.065 0.000 0.850 53 Q CB 0.070 28.771 28.738 -0.061 0.000 0.901 53 Q HN 0.532 nan 8.270 nan 0.000 0.422 54 M N -2.390 117.082 119.600 -0.212 0.000 2.447 54 M HA 0.166 4.637 4.480 -0.016 0.000 0.266 54 M C -0.334 175.545 176.300 -0.702 0.000 1.120 54 M CA 0.737 55.742 55.300 -0.491 0.000 1.166 54 M CB 0.538 32.739 32.600 -0.666 0.000 1.349 54 M HN -0.098 nan 8.290 nan 0.000 0.463 55 F N 1.350 121.305 119.950 0.008 0.000 2.691 55 F HA 0.448 4.966 4.527 -0.014 0.000 0.371 55 F C -2.243 173.564 175.800 0.013 0.000 1.159 55 F CA -2.377 55.631 58.000 0.014 0.000 1.174 55 F CB 0.479 39.491 39.000 0.019 0.000 1.419 55 F HN -0.157 nan 8.300 nan 0.000 0.514 56 P HA -0.090 nan 4.420 nan 0.000 0.217 56 P C 1.128 178.480 177.300 0.086 0.000 1.151 56 P CA 1.126 64.271 63.100 0.075 0.000 0.828 56 P CB 0.421 32.144 31.700 0.038 0.000 0.788 57 A N -1.156 121.721 122.820 0.096 0.000 2.507 57 A HA 0.573 4.883 4.320 -0.016 0.000 0.270 57 A C 0.874 178.518 177.584 0.100 0.000 1.318 57 A CA -0.244 51.842 52.037 0.081 0.000 0.924 57 A CB -0.980 18.053 19.000 0.056 0.000 1.061 57 A HN 0.171 nan 8.150 nan 0.000 0.516 58 A N 0.169 123.077 122.820 0.146 0.000 2.561 58 A HA 0.380 4.690 4.320 -0.016 0.000 0.234 58 A C -0.020 177.703 177.584 0.233 0.000 1.055 58 A CA 0.466 52.612 52.037 0.181 0.000 0.756 58 A CB 0.061 19.209 19.000 0.248 0.000 0.986 58 A HN 0.390 nan 8.150 nan 0.000 0.505 59 D N -0.262 120.198 120.400 0.100 0.000 2.547 59 D HA 0.339 4.969 4.640 -0.016 0.000 0.231 59 D C -0.317 175.715 176.300 -0.446 0.000 1.099 59 D CA -0.434 53.537 54.000 -0.048 0.000 0.901 59 D CB 1.170 41.932 40.800 -0.063 0.000 1.478 59 D HN 0.758 nan 8.370 nan 0.000 0.471 60 N N -0.270 118.041 118.700 -0.648 0.000 2.467 60 N HA 0.529 5.259 4.740 -0.016 0.000 0.262 60 N C -0.739 174.575 175.510 -0.328 0.000 1.234 60 N CA -0.797 51.812 53.050 -0.735 0.000 0.952 60 N CB 1.306 39.432 38.487 -0.602 0.000 1.158 60 N HN 0.226 nan 8.380 nan 0.000 0.463 61 A N 0.752 123.460 122.820 -0.186 0.000 3.409 61 A HA 0.294 4.605 4.320 -0.016 0.000 0.282 61 A C -1.858 175.760 177.584 0.056 0.000 1.064 61 A CA -0.983 51.004 52.037 -0.084 0.000 0.889 61 A CB 0.550 19.440 19.000 -0.183 0.000 1.251 61 A HN 0.678 nan 8.150 nan 0.000 0.538 62 P HA -0.160 nan 4.420 nan 0.000 0.218 62 P C 1.233 178.543 177.300 0.016 0.000 1.148 62 P CA 1.914 65.025 63.100 0.017 0.000 0.822 62 P CB 0.306 32.001 31.700 -0.009 0.000 0.784 63 A N -0.804 122.020 122.820 0.006 0.000 2.238 63 A HA 0.012 4.322 4.320 -0.016 0.000 0.210 63 A C 1.162 178.751 177.584 0.008 0.000 1.179 63 A CA 0.008 52.045 52.037 -0.000 0.000 0.827 63 A CB -0.795 18.198 19.000 -0.010 0.000 0.856 63 A HN 0.039 nan 8.150 nan 0.000 0.488 64 D N 1.045 121.466 120.400 0.035 0.000 2.357 64 D HA 0.123 4.754 4.640 -0.016 0.000 0.265 64 D C 1.023 177.346 176.300 0.037 0.000 1.334 64 D CA 0.054 54.079 54.000 0.041 0.000 0.984 64 D CB 0.277 41.122 40.800 0.075 0.000 1.077 64 D HN 0.342 nan 8.370 nan 0.000 0.514 65 L N 3.805 125.024 121.223 -0.006 0.000 2.042 65 L HA -0.204 4.126 4.340 -0.016 0.000 0.210 65 L C 2.546 179.379 176.870 -0.062 0.000 1.076 65 L CA 1.094 55.916 54.840 -0.031 0.000 0.749 65 L CB -0.355 41.685 42.059 -0.031 0.000 0.893 65 L HN 0.512 nan 8.230 nan 0.000 0.432 66 M N -1.098 118.456 119.600 -0.077 0.000 2.254 66 M HA -0.201 4.269 4.480 -0.016 0.000 0.265 66 M C 2.257 178.372 176.300 -0.309 0.000 1.066 66 M CA 1.614 56.807 55.300 -0.178 0.000 1.123 66 M CB -0.036 32.475 32.600 -0.147 0.000 1.388 66 M HN 0.216 nan 8.290 nan 0.000 0.425 67 F N 1.586 121.365 119.950 -0.286 0.000 2.163 67 F HA -0.153 4.368 4.527 -0.010 0.000 0.297 67 F C 2.307 178.033 175.800 -0.123 0.000 1.094 67 F CA 1.535 59.401 58.000 -0.223 0.000 1.290 67 F CB -0.582 38.345 39.000 -0.121 0.000 1.017 67 F HN 0.204 nan 8.300 nan 0.000 0.483 68 Q N 0.307 119.944 119.800 -0.272 0.000 2.170 68 Q HA -0.195 4.136 4.340 -0.016 0.000 0.203 68 Q C 2.152 177.994 176.000 -0.264 0.000 0.976 68 Q CA 1.177 56.763 55.803 -0.361 0.000 0.858 68 Q CB -0.596 28.041 28.738 -0.169 0.000 0.907 68 Q HN 0.539 nan 8.270 nan 0.000 0.433 69 Q N 0.189 119.884 119.800 -0.176 0.000 2.020 69 Q HA -0.150 4.181 4.340 -0.016 0.000 0.202 69 Q C 2.006 177.993 176.000 -0.022 0.000 0.982 69 Q CA 1.371 57.121 55.803 -0.089 0.000 0.838 69 Q CB -0.460 28.245 28.738 -0.055 0.000 0.899 69 Q HN 0.682 nan 8.270 nan 0.000 0.423 70 H N -0.620 118.374 119.070 -0.125 0.000 2.353 70 H HA -0.119 4.429 4.556 -0.013 0.000 0.298 70 H C 2.209 177.433 175.328 -0.173 0.000 1.103 70 H CA 1.149 57.133 56.048 -0.107 0.000 1.293 70 H CB 0.256 29.998 29.762 -0.032 0.000 1.372 70 H HN 0.017 nan 8.280 nan 0.000 0.501 71 V N 0.883 120.670 119.914 -0.211 0.000 2.392 71 V HA -0.258 3.852 4.120 -0.016 0.000 0.249 71 V C 2.338 178.343 176.094 -0.149 0.000 1.059 71 V CA 1.677 63.819 62.300 -0.262 0.000 1.051 71 V CB -0.385 31.138 31.823 -0.500 0.000 0.658 71 V HN 0.378 nan 8.190 nan 0.000 0.455 72 R N -0.627 119.797 120.500 -0.127 0.000 2.092 72 R HA -0.109 4.221 4.340 -0.016 0.000 0.231 72 R C 2.357 178.623 176.300 -0.057 0.000 1.119 72 R CA 1.193 57.243 56.100 -0.083 0.000 0.970 72 R CB -0.186 30.071 30.300 -0.072 0.000 0.864 72 R HN 0.601 nan 8.270 nan 0.000 0.440 73 E N 0.154 120.329 120.200 -0.041 0.000 2.031 73 E HA -0.164 4.176 4.350 -0.016 0.000 0.193 73 E C 2.085 178.658 176.600 -0.046 0.000 0.994 73 E CA 1.470 57.849 56.400 -0.034 0.000 0.800 73 E CB -0.003 29.683 29.700 -0.023 0.000 0.752 73 E HN 0.092 nan 8.360 nan 0.000 0.447 74 V N 2.178 122.061 119.914 -0.052 0.000 2.287 74 V HA -0.283 3.828 4.120 -0.016 0.000 0.248 74 V C 2.421 178.480 176.094 -0.059 0.000 1.053 74 V CA 1.338 63.605 62.300 -0.056 0.000 1.027 74 V CB -0.444 31.347 31.823 -0.052 0.000 0.646 74 V HN 0.288 nan 8.190 nan 0.000 0.447 75 I N 0.485 121.016 120.570 -0.064 0.000 2.163 75 I HA -0.287 3.873 4.170 -0.016 0.000 0.243 75 I C 2.782 178.867 176.117 -0.054 0.000 1.085 75 I CA 2.033 63.295 61.300 -0.063 0.000 1.347 75 I CB -1.539 36.424 38.000 -0.063 0.000 1.044 75 I HN 0.345 nan 8.210 nan 0.000 0.408 76 A N 0.367 123.159 122.820 -0.047 0.000 1.884 76 A HA -0.282 4.028 4.320 -0.016 0.000 0.219 76 A C 2.615 180.176 177.584 -0.038 0.000 1.197 76 A CA 2.610 54.624 52.037 -0.039 0.000 0.637 76 A CB -1.033 17.947 19.000 -0.034 0.000 0.827 76 A HN 0.428 nan 8.150 nan 0.000 0.450 77 S N -0.660 115.017 115.700 -0.039 0.000 2.359 77 S HA -0.163 4.298 4.470 -0.016 0.000 0.222 77 S C 1.833 176.407 174.600 -0.043 0.000 1.038 77 S CA 1.651 59.830 58.200 -0.036 0.000 1.051 77 S CB -0.465 62.713 63.200 -0.037 0.000 0.944 77 S HN 0.372 nan 8.310 nan 0.000 0.433 78 L N 2.491 123.681 121.223 -0.057 0.000 2.043 78 L HA -0.125 4.205 4.340 -0.016 0.000 0.212 78 L C 1.866 178.696 176.870 -0.066 0.000 1.075 78 L CA 1.663 56.460 54.840 -0.073 0.000 0.752 78 L CB -1.070 40.937 42.059 -0.087 0.000 0.891 78 L HN 0.312 nan 8.230 nan 0.000 0.432 79 N N -1.041 117.627 118.700 -0.053 0.000 2.463 79 N HA -0.015 4.716 4.740 -0.016 0.000 0.181 79 N C 0.504 175.991 175.510 -0.038 0.000 1.078 79 N CA 0.243 53.265 53.050 -0.046 0.000 0.902 79 N CB 0.161 38.624 38.487 -0.040 0.000 0.970 79 N HN 0.517 nan 8.380 nan 0.000 0.451 80 Q N 0.260 120.039 119.800 -0.034 0.000 2.214 80 Q HA 0.257 4.587 4.340 -0.016 0.000 0.251 80 Q C 1.047 177.034 176.000 -0.021 0.000 0.936 80 Q CA -0.487 55.302 55.803 -0.025 0.000 0.894 80 Q CB 2.204 30.930 28.738 -0.020 0.000 1.252 80 Q HN 0.036 nan 8.270 nan 0.000 0.448 81 R N 0.986 121.478 120.500 -0.014 0.000 2.083 81 R HA -0.186 4.145 4.340 -0.016 0.000 0.237 81 R C 0.163 176.466 176.300 0.006 0.000 1.137 81 R CA 1.981 58.077 56.100 -0.006 0.000 0.951 81 R CB 0.296 30.593 30.300 -0.004 0.000 0.851 81 R HN 0.602 nan 8.270 nan 0.000 0.434 82 D N -0.277 120.125 120.400 0.003 0.000 3.007 82 D HA 0.101 4.731 4.640 -0.016 0.000 0.363 82 D C -1.423 174.879 176.300 0.003 0.000 1.474 82 D CA -0.097 53.909 54.000 0.009 0.000 0.767 82 D CB 0.703 41.508 40.800 0.009 0.000 1.227 82 D HN 0.001 nan 8.370 nan 0.000 0.471 83 T N 2.912 117.465 114.554 -0.002 0.000 2.747 83 T HA 0.376 4.716 4.350 -0.016 0.000 0.301 83 T C -2.317 172.379 174.700 -0.006 0.000 0.952 83 T CA -1.196 60.900 62.100 -0.007 0.000 0.983 83 T CB 1.420 70.280 68.868 -0.013 0.000 0.930 83 T HN 0.104 nan 8.240 nan 0.000 0.494 84 P HA 0.075 nan 4.420 nan 0.000 0.267 84 P C -0.385 176.907 177.300 -0.013 0.000 1.200 84 P CA -0.473 62.625 63.100 -0.004 0.000 0.772 84 P CB 0.833 32.532 31.700 -0.003 0.000 0.855 85 L N 3.028 124.241 121.223 -0.016 0.000 2.261 85 L HA 0.112 4.442 4.340 -0.016 0.000 0.289 85 L C 1.218 178.069 176.870 -0.031 0.000 1.059 85 L CA -0.047 54.776 54.840 -0.029 0.000 0.816 85 L CB 0.741 42.779 42.059 -0.034 0.000 1.191 85 L HN 0.419 nan 8.230 nan 0.000 0.431 86 T N 4.631 119.162 114.554 -0.038 0.000 2.896 86 T HA 0.093 4.433 4.350 -0.016 0.000 0.263 86 T C 1.141 175.806 174.700 -0.059 0.000 1.050 86 T CA 0.189 62.266 62.100 -0.040 0.000 1.140 86 T CB -0.103 68.743 68.868 -0.036 0.000 0.877 86 T HN 0.375 nan 8.240 nan 0.000 0.457 87 L N 2.414 123.582 121.223 -0.092 0.000 2.516 87 L HA 0.097 4.428 4.340 -0.016 0.000 0.288 87 L C -1.952 174.858 176.870 -0.099 0.000 1.246 87 L CA -1.443 53.309 54.840 -0.147 0.000 0.844 87 L CB -0.310 41.609 42.059 -0.233 0.000 1.106 87 L HN 0.069 nan 8.230 nan 0.000 0.509 88 P HA 0.112 nan 4.420 nan 0.000 0.268 88 P C -0.866 176.410 177.300 -0.040 0.000 1.204 88 P CA 0.146 63.216 63.100 -0.051 0.000 0.768 88 P CB 0.400 32.077 31.700 -0.038 0.000 0.842 89 L N 2.589 123.802 121.223 -0.017 0.000 2.309 89 L HA 0.347 4.678 4.340 -0.016 0.000 0.282 89 L C 0.547 177.422 176.870 0.009 0.000 1.036 89 L CA -0.496 54.339 54.840 -0.008 0.000 0.806 89 L CB 1.237 43.295 42.059 -0.002 0.000 1.220 89 L HN 0.269 nan 8.230 nan 0.000 0.429 90 D N 3.953 124.358 120.400 0.008 0.000 2.505 90 D HA 0.303 4.933 4.640 -0.016 0.000 0.242 90 D C -0.223 176.110 176.300 0.055 0.000 1.136 90 D CA -0.280 53.736 54.000 0.027 0.000 0.954 90 D CB 0.208 41.010 40.800 0.003 0.000 1.002 90 D HN 0.249 nan 8.370 nan 0.000 0.512 91 I N 3.553 124.167 120.570 0.074 0.000 2.379 91 I HA 0.234 4.395 4.170 -0.016 0.000 0.290 91 I C 0.756 176.981 176.117 0.179 0.000 1.063 91 I CA -0.338 61.026 61.300 0.107 0.000 1.351 91 I CB 0.533 38.616 38.000 0.138 0.000 1.410 91 I HN -0.020 nan 8.210 nan 0.000 0.505 92 R N 5.362 125.991 120.500 0.214 0.000 2.437 92 R HA 0.788 5.118 4.340 -0.016 0.000 0.310 92 R C -0.094 176.428 176.300 0.370 0.000 0.955 92 R CA -0.657 55.593 56.100 0.250 0.000 0.851 92 R CB 2.175 32.610 30.300 0.225 0.000 1.161 92 R HN 0.899 nan 8.270 nan 0.000 0.446 93 G N 0.567 109.547 108.800 0.301 0.000 2.315 93 G HA2 0.086 4.037 3.960 -0.016 0.000 0.294 93 G HA3 0.086 4.037 3.960 -0.016 0.000 0.294 93 G C -0.648 174.305 174.900 0.089 0.000 1.300 93 G CA -0.724 44.528 45.100 0.253 0.000 0.843 93 G HN 0.492 nan 8.290 nan 0.000 0.527 94 T N -1.444 113.110 114.554 -0.001 0.000 2.813 94 T HA 0.550 4.891 4.350 -0.016 0.000 0.297 94 T C 1.931 176.604 174.700 -0.044 0.000 1.036 94 T CA 1.048 63.143 62.100 -0.008 0.000 1.044 94 T CB 1.296 70.168 68.868 0.008 0.000 0.993 94 T HN 1.929 nan 8.240 nan 0.000 0.535 95 A N 1.232 124.052 122.820 0.000 0.000 1.892 95 A HA -0.030 4.280 4.320 -0.016 0.000 0.218 95 A C 1.964 179.520 177.584 -0.047 0.000 1.188 95 A CA 1.798 53.832 52.037 -0.005 0.000 0.631 95 A CB -1.362 17.655 19.000 0.029 0.000 0.822 95 A HN 0.896 nan 8.150 nan 0.000 0.447 96 F N 0.509 120.374 119.950 -0.143 0.000 2.069 96 F HA -0.234 4.285 4.527 -0.014 0.000 0.298 96 F C 2.539 178.151 175.800 -0.314 0.000 1.113 96 F CA 2.343 60.237 58.000 -0.178 0.000 1.214 96 F CB -0.649 38.263 39.000 -0.146 0.000 0.978 96 F HN 0.337 nan 8.300 nan 0.000 0.474 97 Q N -0.371 119.117 119.800 -0.519 0.000 2.096 97 Q HA -0.251 4.080 4.340 -0.016 0.000 0.204 97 Q C 2.308 177.552 176.000 -1.259 0.000 0.982 97 Q CA 1.996 57.121 55.803 -1.130 0.000 0.850 97 Q CB -0.275 27.681 28.738 -1.303 0.000 0.901 97 Q HN 0.554 nan 8.270 nan 0.000 0.422 98 Q N 0.132 119.569 119.800 -0.604 0.000 2.084 98 Q HA -0.214 4.117 4.340 -0.016 0.000 0.202 98 Q C 2.079 177.974 176.000 -0.175 0.000 0.978 98 Q CA 1.307 56.996 55.803 -0.189 0.000 0.844 98 Q CB -0.088 28.636 28.738 -0.023 0.000 0.898 98 Q HN 0.536 nan 8.270 nan 0.000 0.426 99 Q N -0.047 119.594 119.800 -0.266 0.000 2.050 99 Q HA -0.126 4.205 4.340 -0.016 0.000 0.202 99 Q C 2.310 178.140 176.000 -0.282 0.000 0.980 99 Q CA 1.474 57.143 55.803 -0.222 0.000 0.840 99 Q CB -0.103 28.503 28.738 -0.219 0.000 0.898 99 Q HN 0.181 nan 8.270 nan 0.000 0.424 100 V N -0.037 119.553 119.914 -0.540 0.000 2.295 100 V HA -0.244 3.866 4.120 -0.016 0.000 0.246 100 V C 1.987 178.003 176.094 -0.129 0.000 1.049 100 V CA 1.663 63.710 62.300 -0.422 0.000 1.024 100 V CB -0.711 30.759 31.823 -0.589 0.000 0.648 100 V HN 0.483 nan 8.190 nan 0.000 0.447 101 W N 0.027 121.274 121.300 -0.088 0.000 2.363 101 W HA -0.171 4.482 4.660 -0.012 0.000 0.296 101 W C 2.607 179.114 176.519 -0.019 0.000 1.212 101 W CA 1.464 58.794 57.345 -0.026 0.000 1.260 101 W CB -1.310 28.150 29.460 0.001 0.000 1.131 101 W HN 0.309 nan 8.180 nan 0.000 0.530 102 Q N 0.763 120.667 119.800 0.172 0.000 2.096 102 Q HA -0.125 4.205 4.340 -0.016 0.000 0.204 102 Q C 2.266 178.301 176.000 0.059 0.000 0.982 102 Q CA 2.751 58.612 55.803 0.096 0.000 0.850 102 Q CB -0.892 27.878 28.738 0.054 0.000 0.901 102 Q HN 0.111 nan 8.270 nan 0.000 0.422 103 A N -0.138 122.697 122.820 0.025 0.000 1.968 103 A HA -0.057 4.253 4.320 -0.016 0.000 0.217 103 A C 2.125 179.726 177.584 0.029 0.000 1.169 103 A CA 1.036 53.081 52.037 0.013 0.000 0.638 103 A CB -0.652 18.339 19.000 -0.015 0.000 0.812 103 A HN 0.446 nan 8.150 nan 0.000 0.446 104 L N -0.735 120.525 121.223 0.062 0.000 2.043 104 L HA -0.251 4.079 4.340 -0.016 0.000 0.212 104 L C 2.653 179.545 176.870 0.036 0.000 1.075 104 L CA 1.713 56.588 54.840 0.058 0.000 0.752 104 L CB -0.525 41.607 42.059 0.122 0.000 0.891 104 L HN 0.362 nan 8.230 nan 0.000 0.432 105 R N -0.483 120.051 120.500 0.057 0.000 2.293 105 R HA -0.101 4.229 4.340 -0.016 0.000 0.219 105 R C 1.952 178.265 176.300 0.022 0.000 1.091 105 R CA 1.523 57.648 56.100 0.041 0.000 1.004 105 R CB -0.461 29.870 30.300 0.052 0.000 0.865 105 R HN 0.536 nan 8.270 nan 0.000 0.469 106 T N -2.172 112.392 114.554 0.017 0.000 3.086 106 T HA 0.229 4.570 4.350 -0.016 0.000 0.250 106 T C 0.754 175.452 174.700 -0.003 0.000 1.074 106 T CA -0.260 61.844 62.100 0.008 0.000 0.988 106 T CB -0.020 68.853 68.868 0.008 0.000 0.988 106 T HN -0.038 nan 8.240 nan 0.000 0.530 107 I N 4.140 124.704 120.570 -0.011 0.000 2.587 107 I HA 0.220 4.380 4.170 -0.016 0.000 0.284 107 I C -1.968 174.134 176.117 -0.026 0.000 1.134 107 I CA -2.160 59.124 61.300 -0.027 0.000 1.410 107 I CB 0.372 38.341 38.000 -0.052 0.000 1.392 107 I HN 0.065 nan 8.210 nan 0.000 0.545 108 P HA -0.042 nan 4.420 nan 0.000 0.271 108 P C -0.338 176.953 177.300 -0.015 0.000 1.218 108 P CA -0.546 62.546 63.100 -0.013 0.000 0.780 108 P CB 0.507 32.200 31.700 -0.011 0.000 0.901 109 C N 2.770 122.068 119.300 -0.003 0.000 2.633 109 C HA 0.431 4.881 4.460 -0.016 0.000 0.415 109 C C 1.646 176.637 174.990 0.002 0.000 1.393 109 C CA 1.758 60.781 59.018 0.008 0.000 1.700 109 C CB -2.070 25.682 27.740 0.020 0.000 2.541 109 C HN 0.960 nan 8.230 nan 0.000 0.603 110 G N 4.538 113.338 108.800 0.001 0.000 2.184 110 G HA2 -0.114 3.836 3.960 -0.016 0.000 0.206 110 G HA3 -0.114 3.836 3.960 -0.016 0.000 0.206 110 G C -0.230 174.662 174.900 -0.014 0.000 0.995 110 G CA 0.239 45.337 45.100 -0.003 0.000 0.651 110 G HN 0.787 nan 8.290 nan 0.000 0.511 111 E N 0.270 120.455 120.200 -0.026 0.000 2.299 111 E HA 0.649 4.990 4.350 -0.016 0.000 0.265 111 E C -0.318 176.250 176.600 -0.053 0.000 0.911 111 E CA -0.194 56.186 56.400 -0.033 0.000 0.789 111 E CB 1.955 31.637 29.700 -0.030 0.000 1.246 111 E HN 0.323 nan 8.360 nan 0.000 0.427 112 T N -1.855 112.666 114.554 -0.055 0.000 2.887 112 T HA 0.639 4.979 4.350 -0.016 0.000 0.288 112 T C -0.186 174.471 174.700 -0.071 0.000 1.021 112 T CA -0.876 61.178 62.100 -0.076 0.000 1.000 112 T CB 1.289 70.110 68.868 -0.079 0.000 1.034 112 T HN 0.291 nan 8.240 nan 0.000 0.467 113 V N -0.445 119.417 119.914 -0.087 0.000 2.864 113 V HA 0.916 5.027 4.120 -0.016 0.000 0.314 113 V C 0.198 176.219 176.094 -0.121 0.000 1.073 113 V CA -0.866 61.389 62.300 -0.075 0.000 0.956 113 V CB 1.469 33.262 31.823 -0.051 0.000 1.023 113 V HN 1.278 nan 8.190 nan 0.000 0.435 114 S N 2.264 117.907 115.700 -0.096 0.000 2.652 114 S HA 0.438 4.899 4.470 -0.016 0.000 0.270 114 S C 0.674 175.212 174.600 -0.102 0.000 1.243 114 S CA -0.248 57.871 58.200 -0.135 0.000 0.999 114 S CB 0.574 63.745 63.200 -0.048 0.000 0.973 114 S HN 0.719 nan 8.310 nan 0.000 0.544 115 Y N 0.613 120.926 120.300 0.022 0.000 2.114 115 Y HA -0.155 4.386 4.550 -0.016 0.000 0.282 115 Y C 2.984 178.900 175.900 0.026 0.000 1.165 115 Y CA 2.020 60.137 58.100 0.028 0.000 1.148 115 Y CB -1.038 37.442 38.460 0.035 0.000 0.972 115 Y HN 0.770 nan 8.280 nan 0.000 0.504 116 Q N 0.459 120.364 119.800 0.175 0.000 2.084 116 Q HA -0.221 4.109 4.340 -0.016 0.000 0.202 116 Q C 2.075 178.117 176.000 0.070 0.000 0.978 116 Q CA 1.979 57.846 55.803 0.107 0.000 0.844 116 Q CB -0.294 28.491 28.738 0.079 0.000 0.898 116 Q HN 0.564 nan 8.270 nan 0.000 0.426 117 Q N -0.354 119.474 119.800 0.047 0.000 2.096 117 Q HA -0.162 4.169 4.340 -0.016 0.000 0.204 117 Q C 2.109 178.128 176.000 0.032 0.000 0.982 117 Q CA 1.472 57.292 55.803 0.027 0.000 0.850 117 Q CB -0.293 28.449 28.738 0.006 0.000 0.901 117 Q HN 0.428 nan 8.270 nan 0.000 0.422 118 L N 0.091 121.339 121.223 0.040 0.000 2.046 118 L HA -0.208 4.123 4.340 -0.016 0.000 0.208 118 L C 2.251 179.154 176.870 0.054 0.000 1.077 118 L CA 1.387 56.252 54.840 0.042 0.000 0.747 118 L CB -0.495 41.601 42.059 0.061 0.000 0.896 118 L HN 0.261 nan 8.230 nan 0.000 0.432 119 A N -0.159 122.712 122.820 0.085 0.000 1.930 119 A HA -0.252 4.059 4.320 -0.016 0.000 0.217 119 A C 1.887 179.511 177.584 0.066 0.000 1.175 119 A CA 1.999 54.092 52.037 0.093 0.000 0.627 119 A CB -0.779 18.285 19.000 0.106 0.000 0.815 119 A HN 0.601 nan 8.150 nan 0.000 0.443 120 N N 0.091 118.821 118.700 0.051 0.000 2.084 120 N HA -0.086 4.644 4.740 -0.016 0.000 0.190 120 N C 1.957 177.485 175.510 0.029 0.000 1.030 120 N CA 1.075 54.147 53.050 0.036 0.000 0.849 120 N CB -0.264 38.240 38.487 0.029 0.000 1.012 120 N HN 0.478 nan 8.380 nan 0.000 0.423 121 A N 1.560 124.395 122.820 0.024 0.000 1.978 121 A HA -0.114 4.197 4.320 -0.016 0.000 0.220 121 A C 1.987 179.581 177.584 0.015 0.000 1.170 121 A CA 1.059 53.106 52.037 0.016 0.000 0.636 121 A CB -0.806 18.200 19.000 0.010 0.000 0.810 121 A HN 0.525 nan 8.150 nan 0.000 0.448 122 I N -4.991 115.591 120.570 0.021 0.000 3.793 122 I HA 0.466 4.626 4.170 -0.016 0.000 0.315 122 I C 1.140 177.279 176.117 0.037 0.000 1.275 122 I CA 0.634 61.944 61.300 0.018 0.000 1.214 122 I CB -0.159 37.838 38.000 -0.004 0.000 1.018 122 I HN 0.342 nan 8.210 nan 0.000 0.439 123 G N 2.490 111.314 108.800 0.039 0.000 2.144 123 G HA2 -0.208 3.742 3.960 -0.016 0.000 0.218 123 G HA3 -0.208 3.742 3.960 -0.016 0.000 0.218 123 G C 0.018 174.945 174.900 0.045 0.000 0.988 123 G CA 0.063 45.185 45.100 0.037 0.000 0.659 123 G HN 0.502 nan 8.290 nan 0.000 0.522 124 K N -0.288 120.150 120.400 0.063 0.000 2.827 124 K HA 0.397 4.707 4.320 -0.016 0.000 0.186 124 K C -2.459 174.175 176.600 0.056 0.000 1.093 124 K CA -1.571 54.752 56.287 0.059 0.000 0.993 124 K CB 2.583 35.134 32.500 0.084 0.000 1.199 124 K HN -0.010 nan 8.250 nan 0.000 0.598 125 P HA -0.250 nan 4.420 nan 0.000 0.216 125 P C 0.876 178.193 177.300 0.030 0.000 1.150 125 P CA 1.658 64.778 63.100 0.034 0.000 0.843 125 P CB 0.205 31.919 31.700 0.023 0.000 0.787 126 K N -0.169 120.240 120.400 0.016 0.000 2.147 126 K HA 0.029 4.339 4.320 -0.016 0.000 0.205 126 K C 1.585 178.181 176.600 -0.007 0.000 1.049 126 K CA 1.479 57.766 56.287 -0.000 0.000 0.936 126 K CB -0.973 31.518 32.500 -0.015 0.000 0.722 126 K HN -0.033 nan 8.250 nan 0.000 0.446 127 A N 1.425 124.248 122.820 0.005 0.000 2.929 127 A HA 0.240 4.551 4.320 -0.016 0.000 0.279 127 A C 1.435 179.043 177.584 0.040 0.000 1.418 127 A CA -0.426 51.602 52.037 -0.014 0.000 1.035 127 A CB -0.572 18.392 19.000 -0.059 0.000 1.047 127 A HN 0.103 nan 8.150 nan 0.000 0.609 128 V N 0.012 119.945 119.914 0.031 0.000 2.287 128 V HA -0.293 3.818 4.120 -0.016 0.000 0.248 128 V C 2.724 178.797 176.094 -0.035 0.000 1.053 128 V CA 2.473 64.794 62.300 0.035 0.000 1.027 128 V CB -0.714 31.131 31.823 0.036 0.000 0.646 128 V HN 0.768 nan 8.190 nan 0.000 0.447 129 R N 0.855 121.320 120.500 -0.058 0.000 2.080 129 R HA -0.131 4.200 4.340 -0.016 0.000 0.236 129 R C 2.214 178.470 176.300 -0.074 0.000 1.137 129 R CA 2.033 58.075 56.100 -0.096 0.000 0.943 129 R CB -1.019 29.234 30.300 -0.078 0.000 0.846 129 R HN 0.459 nan 8.270 nan 0.000 0.431 130 A N 0.120 122.920 122.820 -0.033 0.000 1.972 130 A HA -0.110 4.200 4.320 -0.016 0.000 0.219 130 A C 2.312 180.047 177.584 0.251 0.000 1.169 130 A CA 1.719 53.777 52.037 0.034 0.000 0.635 130 A CB -1.014 17.881 19.000 -0.174 0.000 0.810 130 A HN 0.353 nan 8.150 nan 0.000 0.446 131 V N -1.947 118.113 119.914 0.244 0.000 2.307 131 V HA -0.093 4.017 4.120 -0.016 0.000 0.245 131 V C 2.494 178.627 176.094 0.065 0.000 1.045 131 V CA 2.049 64.463 62.300 0.191 0.000 1.024 131 V CB -1.447 30.480 31.823 0.174 0.000 0.651 131 V HN 0.547 nan 8.190 nan 0.000 0.449 132 A N 0.690 123.429 122.820 -0.136 0.000 1.892 132 A HA -0.217 4.094 4.320 -0.016 0.000 0.218 132 A C 2.463 179.967 177.584 -0.133 0.000 1.188 132 A CA 2.883 54.657 52.037 -0.438 0.000 0.631 132 A CB -1.265 17.339 19.000 -0.660 0.000 0.822 132 A HN 0.681 nan 8.150 nan 0.000 0.447 133 S N -0.304 115.357 115.700 -0.064 0.000 2.383 133 S HA 0.029 4.489 4.470 -0.016 0.000 0.227 133 S C 2.247 176.883 174.600 0.060 0.000 1.026 133 S CA 1.060 59.257 58.200 -0.005 0.000 0.981 133 S CB -0.423 62.779 63.200 0.004 0.000 0.818 133 S HN 0.816 nan 8.310 nan 0.000 0.472 134 A N 0.641 123.505 122.820 0.073 0.000 1.898 134 A HA -0.118 4.193 4.320 -0.016 0.000 0.216 134 A C 2.367 180.088 177.584 0.229 0.000 1.181 134 A CA 1.389 53.448 52.037 0.036 0.000 0.620 134 A CB -1.208 17.660 19.000 -0.219 0.000 0.819 134 A HN 0.618 nan 8.150 nan 0.000 0.442 135 C N -0.912 118.520 119.300 0.221 0.000 2.425 135 C HA 0.087 4.537 4.460 -0.016 0.000 0.277 135 C C 3.150 178.276 174.990 0.227 0.000 1.280 135 C CA 0.764 59.970 59.018 0.313 0.000 1.744 135 C CB -1.297 26.647 27.740 0.339 0.000 1.989 135 C HN 0.689 nan 8.230 nan 0.000 0.491 136 A N -0.094 122.799 122.820 0.123 0.000 2.167 136 A HA 0.384 4.694 4.320 -0.016 0.000 0.214 136 A C 2.043 179.589 177.584 -0.064 0.000 1.151 136 A CA 1.290 53.315 52.037 -0.021 0.000 0.735 136 A CB -0.378 18.601 19.000 -0.036 0.000 0.802 136 A HN 0.560 nan 8.150 nan 0.000 0.467 137 A N -0.165 122.708 122.820 0.089 0.000 2.275 137 A HA 0.181 4.491 4.320 -0.016 0.000 0.212 137 A C 0.795 178.496 177.584 0.195 0.000 1.201 137 A CA -0.120 52.000 52.037 0.137 0.000 0.843 137 A CB -0.560 18.591 19.000 0.252 0.000 0.873 137 A HN 0.459 nan 8.150 nan 0.000 0.492 138 N N 0.875 119.652 118.700 0.128 0.000 2.458 138 N HA 0.054 4.785 4.740 -0.016 0.000 0.258 138 N C 0.439 175.894 175.510 -0.092 0.000 1.219 138 N CA 0.656 53.599 53.050 -0.179 0.000 0.902 138 N CB 0.549 38.995 38.487 -0.068 0.000 1.076 138 N HN 0.260 nan 8.380 nan 0.000 0.455 139 K N 2.598 122.893 120.400 -0.174 0.000 2.358 139 K HA 0.247 4.557 4.320 -0.016 0.000 0.200 139 K C -0.349 176.305 176.600 0.090 0.000 1.030 139 K CA 0.161 56.484 56.287 0.060 0.000 1.097 139 K CB 0.489 33.007 32.500 0.028 0.000 0.862 139 K HN 0.413 nan 8.250 nan 0.000 0.534 140 L N 1.848 123.072 121.223 0.002 0.000 2.495 140 L HA 0.384 4.715 4.340 -0.016 0.000 0.248 140 L C -0.312 176.540 176.870 -0.030 0.000 1.229 140 L CA -0.800 54.013 54.840 -0.045 0.000 0.942 140 L CB 1.091 43.085 42.059 -0.107 0.000 1.242 140 L HN 0.019 nan 8.230 nan 0.000 0.484 141 A N 1.559 124.275 122.820 -0.175 0.000 2.561 141 A HA 0.262 4.573 4.320 -0.016 0.000 0.234 141 A C 1.518 179.025 177.584 -0.128 0.000 1.055 141 A CA 0.439 52.253 52.037 -0.371 0.000 0.756 141 A CB 0.035 18.341 19.000 -1.157 0.000 0.986 141 A HN 0.815 nan 8.150 nan 0.000 0.505 142 I N 0.027 120.625 120.570 0.047 0.000 4.381 142 I HA -0.389 3.771 4.170 -0.016 0.000 0.070 142 I C 1.766 177.955 176.117 0.119 0.000 0.586 142 I CA 1.647 62.989 61.300 0.069 0.000 1.055 142 I CB -1.538 36.408 38.000 -0.090 0.000 0.943 142 I HN 0.441 nan 8.210 nan 0.000 0.171 143 V N 1.314 121.250 119.914 0.037 0.000 2.392 143 V HA -0.125 3.986 4.120 -0.016 0.000 0.249 143 V C 1.099 177.221 176.094 0.046 0.000 1.059 143 V CA 1.960 64.276 62.300 0.025 0.000 1.051 143 V CB -0.257 31.557 31.823 -0.015 0.000 0.658 143 V HN 0.286 nan 8.190 nan 0.000 0.455 144 I N 2.231 122.833 120.570 0.053 0.000 2.371 144 I HA 0.253 4.414 4.170 -0.016 0.000 0.282 144 I C -2.336 173.862 176.117 0.135 0.000 1.031 144 I CA -1.800 59.533 61.300 0.055 0.000 1.180 144 I CB 1.827 39.796 38.000 -0.052 0.000 1.336 144 I HN 0.124 nan 8.210 nan 0.000 0.467 145 P HA 0.067 nan 4.420 nan 0.000 0.220 145 P C 1.138 178.392 177.300 -0.077 0.000 1.806 145 P CA -0.267 62.847 63.100 0.025 0.000 0.976 145 P CB -0.576 31.042 31.700 -0.136 0.000 1.952 146 C N -1.310 118.129 119.300 0.232 0.000 2.466 146 C HA -0.070 4.380 4.460 -0.016 0.000 0.283 146 C C 2.263 177.421 174.990 0.280 0.000 1.472 146 C CA 0.110 59.291 59.018 0.272 0.000 1.765 146 C CB -2.117 25.852 27.740 0.380 0.000 1.724 146 C HN 0.482 nan 8.230 nan 0.000 0.560 147 H N 1.055 120.234 119.070 0.181 0.000 2.524 147 H HA 0.082 4.626 4.556 -0.019 0.000 0.282 147 H C 1.811 177.092 175.328 -0.079 0.000 1.016 147 H CA 0.914 56.902 56.048 -0.100 0.000 1.270 147 H CB -0.655 28.942 29.762 -0.275 0.000 1.394 147 H HN 0.530 nan 8.280 nan 0.000 0.568 148 R N 0.954 121.227 120.500 -0.378 0.000 2.275 148 R HA 0.157 4.487 4.340 -0.016 0.000 0.199 148 R C 0.197 176.399 176.300 -0.164 0.000 0.989 148 R CA 0.115 56.053 56.100 -0.270 0.000 1.016 148 R CB 0.563 30.680 30.300 -0.306 0.000 0.918 148 R HN 0.046 nan 8.270 nan 0.000 0.473 149 V N 2.247 122.078 119.914 -0.139 0.000 2.509 149 V HA 0.252 4.362 4.120 -0.016 0.000 0.284 149 V C 0.264 176.158 176.094 -0.332 0.000 1.047 149 V CA -0.721 61.450 62.300 -0.215 0.000 0.952 149 V CB 1.458 33.176 31.823 -0.176 0.000 0.988 149 V HN -0.049 nan 8.190 nan 0.000 0.469 150 V N 2.372 122.017 119.914 -0.449 0.000 2.914 150 V HA 0.718 4.829 4.120 -0.016 0.000 0.314 150 V C -0.126 175.638 176.094 -0.550 0.000 1.084 150 V CA -1.312 60.753 62.300 -0.392 0.000 0.963 150 V CB 1.876 33.589 31.823 -0.183 0.000 1.025 150 V HN 0.970 nan 8.190 nan 0.000 0.432 151 R N 1.536 121.898 120.500 -0.231 0.000 2.679 151 R HA 0.470 4.800 4.340 -0.016 0.000 0.269 151 R C 1.081 177.381 176.300 0.000 0.000 1.076 151 R CA 0.079 56.216 56.100 0.063 0.000 1.160 151 R CB 0.430 30.890 30.300 0.267 0.000 1.054 151 R HN 1.005 nan 8.270 nan 0.000 0.507 152 G N 0.788 109.614 108.800 0.043 0.000 2.679 152 G HA2 -0.233 3.718 3.960 -0.016 0.000 0.212 152 G HA3 -0.233 3.718 3.960 -0.016 0.000 0.212 152 G C 0.682 175.591 174.900 0.015 0.000 1.137 152 G CA 0.462 45.569 45.100 0.012 0.000 0.787 152 G HN 0.882 nan 8.290 nan 0.000 0.534 153 D N -0.441 119.977 120.400 0.030 0.000 2.352 153 D HA 0.182 4.812 4.640 -0.016 0.000 0.232 153 D C 1.677 177.987 176.300 0.017 0.000 1.055 153 D CA 0.646 54.661 54.000 0.025 0.000 0.891 153 D CB -0.448 40.373 40.800 0.035 0.000 0.897 153 D HN 0.414 nan 8.370 nan 0.000 0.529 154 G N -0.114 108.691 108.800 0.008 0.000 2.213 154 G HA2 -0.257 3.693 3.960 -0.016 0.000 0.236 154 G HA3 -0.257 3.693 3.960 -0.016 0.000 0.236 154 G C 0.335 175.240 174.900 0.008 0.000 0.991 154 G CA 0.330 45.432 45.100 0.004 0.000 0.629 154 G HN 0.858 nan 8.290 nan 0.000 0.517 155 S N -0.152 115.559 115.700 0.018 0.000 2.616 155 S HA 0.720 5.181 4.470 -0.016 0.000 0.277 155 S C 0.776 175.390 174.600 0.024 0.000 1.234 155 S CA -0.549 57.666 58.200 0.026 0.000 1.028 155 S CB 1.544 64.767 63.200 0.038 0.000 0.988 155 S HN 0.601 nan 8.310 nan 0.000 0.522 156 L N 2.741 123.981 121.223 0.028 0.000 2.912 156 L HA 0.243 4.574 4.340 -0.016 0.000 0.240 156 L C 0.866 177.776 176.870 0.067 0.000 1.262 156 L CA -0.475 54.382 54.840 0.027 0.000 1.058 156 L CB -0.551 41.513 42.059 0.010 0.000 1.383 156 L HN 0.811 nan 8.230 nan 0.000 0.512 157 S N -1.316 114.434 115.700 0.084 0.000 2.661 157 S HA 0.644 5.104 4.470 -0.016 0.000 0.265 157 S C 1.276 175.973 174.600 0.162 0.000 1.225 157 S CA 0.180 58.447 58.200 0.111 0.000 0.986 157 S CB 1.615 64.871 63.200 0.093 0.000 1.008 157 S HN 0.441 nan 8.310 nan 0.000 0.565 158 G N -0.986 107.911 108.800 0.162 0.000 2.241 158 G HA2 -0.267 3.684 3.960 -0.016 0.000 0.244 158 G HA3 -0.267 3.684 3.960 -0.016 0.000 0.244 158 G C -0.119 174.915 174.900 0.222 0.000 0.998 158 G CA 0.261 45.480 45.100 0.198 0.000 0.621 158 G HN 0.892 nan 8.290 nan 0.000 0.519 159 Y N 1.917 122.259 120.300 0.071 0.000 2.497 159 Y HA 0.427 4.966 4.550 -0.019 0.000 0.334 159 Y C 1.841 177.696 175.900 -0.075 0.000 1.199 159 Y CA 0.069 58.200 58.100 0.053 0.000 1.425 159 Y CB 0.703 39.235 38.460 0.121 0.000 1.291 159 Y HN 0.270 nan 8.280 nan 0.000 0.562 160 R N 3.440 123.531 120.500 -0.681 0.000 2.115 160 R HA -0.087 4.243 4.340 -0.016 0.000 0.230 160 R C 0.492 176.186 176.300 -1.010 0.000 1.111 160 R CA 1.671 57.177 56.100 -0.990 0.000 0.976 160 R CB -0.069 29.247 30.300 -1.640 0.000 0.870 160 R HN 0.743 nan 8.270 nan 0.000 0.445 161 W N 1.353 122.311 121.300 -0.570 0.000 2.862 161 W HA 0.441 5.096 4.660 -0.009 0.000 0.426 161 W C -0.035 176.489 176.519 0.008 0.000 0.950 161 W CA 0.189 57.375 57.345 -0.265 0.000 2.150 161 W CB -0.005 29.290 29.460 -0.275 0.000 1.161 161 W HN 0.382 nan 8.180 nan 0.000 0.696 162 G N 0.456 109.380 108.800 0.206 0.000 2.699 162 G HA2 -0.241 3.709 3.960 -0.016 0.000 0.686 162 G HA3 -0.241 3.709 3.960 -0.016 0.000 0.686 162 G C -0.014 175.091 174.900 0.342 0.000 1.301 162 G CA -0.431 44.817 45.100 0.246 0.000 0.816 162 G HN 0.031 nan 8.290 nan 0.000 0.595 163 V N 0.588 120.620 119.914 0.197 0.000 2.453 163 V HA 0.001 4.112 4.120 -0.016 0.000 0.247 163 V C 2.831 178.986 176.094 0.101 0.000 1.048 163 V CA 3.310 65.693 62.300 0.138 0.000 1.049 163 V CB -0.080 31.797 31.823 0.091 0.000 0.672 163 V HN 1.507 nan 8.190 nan 0.000 0.457 164 S N -0.566 115.197 115.700 0.104 0.000 2.382 164 S HA -0.182 4.278 4.470 -0.016 0.000 0.228 164 S C 2.133 176.778 174.600 0.075 0.000 1.027 164 S CA 1.759 60.003 58.200 0.074 0.000 0.991 164 S CB -0.283 62.959 63.200 0.069 0.000 0.823 164 S HN 0.659 nan 8.310 nan 0.000 0.469 165 R N 0.446 121.032 120.500 0.144 0.000 2.075 165 R HA 0.077 4.407 4.340 -0.016 0.000 0.226 165 R C 2.511 178.807 176.300 -0.007 0.000 1.114 165 R CA 1.249 57.431 56.100 0.136 0.000 0.972 165 R CB -0.239 30.242 30.300 0.301 0.000 0.869 165 R HN 0.390 nan 8.270 nan 0.000 0.437 166 K N 0.888 121.226 120.400 -0.104 0.000 2.032 166 K HA -0.160 4.150 4.320 -0.016 0.000 0.209 166 K C 1.999 178.485 176.600 -0.191 0.000 1.048 166 K CA 1.724 57.724 56.287 -0.478 0.000 0.927 166 K CB -0.164 32.062 32.500 -0.456 0.000 0.712 166 K HN 0.139 nan 8.250 nan 0.000 0.441 167 A N 0.907 123.680 122.820 -0.078 0.000 1.902 167 A HA -0.244 4.067 4.320 -0.016 0.000 0.217 167 A C 2.150 179.711 177.584 -0.038 0.000 1.181 167 A CA 1.790 53.803 52.037 -0.040 0.000 0.623 167 A CB -0.721 18.273 19.000 -0.009 0.000 0.818 167 A HN 0.603 nan 8.150 nan 0.000 0.443 168 Q N -0.563 119.216 119.800 -0.036 0.000 2.084 168 Q HA -0.138 4.192 4.340 -0.016 0.000 0.202 168 Q C 2.037 178.003 176.000 -0.057 0.000 0.978 168 Q CA 1.544 57.326 55.803 -0.035 0.000 0.844 168 Q CB -0.224 28.499 28.738 -0.026 0.000 0.898 168 Q HN 0.703 nan 8.270 nan 0.000 0.426 169 L N 0.043 121.205 121.223 -0.102 0.000 2.017 169 L HA -0.216 4.115 4.340 -0.016 0.000 0.208 169 L C 2.365 179.218 176.870 -0.028 0.000 1.073 169 L CA 0.949 55.707 54.840 -0.136 0.000 0.745 169 L CB -0.363 41.482 42.059 -0.357 0.000 0.894 169 L HN 0.310 nan 8.230 nan 0.000 0.432 170 L N -0.531 120.690 121.223 -0.003 0.000 2.131 170 L HA -0.216 4.115 4.340 -0.016 0.000 0.210 170 L C 2.826 179.697 176.870 0.003 0.000 1.092 170 L CA 1.064 55.917 54.840 0.022 0.000 0.759 170 L CB -0.540 41.517 42.059 -0.004 0.000 0.903 170 L HN 0.302 nan 8.230 nan 0.000 0.435 171 R N 1.314 121.807 120.500 -0.011 0.000 2.090 171 R HA -0.163 4.167 4.340 -0.016 0.000 0.228 171 R C 2.475 178.770 176.300 -0.008 0.000 1.110 171 R CA 1.485 57.579 56.100 -0.010 0.000 0.973 171 R CB -0.099 30.194 30.300 -0.013 0.000 0.869 171 R HN 0.421 nan 8.270 nan 0.000 0.440 172 R N 0.125 120.617 120.500 -0.012 0.000 2.148 172 R HA -0.036 4.295 4.340 -0.016 0.000 0.223 172 R C 1.250 177.549 176.300 -0.001 0.000 1.088 172 R CA 1.564 57.657 56.100 -0.011 0.000 0.985 172 R CB -0.162 30.126 30.300 -0.021 0.000 0.880 172 R HN 0.324 nan 8.270 nan 0.000 0.451 173 E N 0.758 120.965 120.200 0.011 0.000 2.318 173 E HA 0.071 4.412 4.350 -0.016 0.000 0.193 173 E C 0.194 176.800 176.600 0.010 0.000 0.998 173 E CA 0.518 56.930 56.400 0.020 0.000 0.859 173 E CB 0.439 30.168 29.700 0.048 0.000 0.812 173 E HN 0.426 nan 8.360 nan 0.000 0.492 174 A N 2.093 124.916 122.820 0.005 0.000 3.095 174 A HA 0.138 4.448 4.320 -0.016 0.000 0.301 174 A C -0.233 177.350 177.584 -0.002 0.000 1.432 174 A CA -0.226 51.810 52.037 -0.001 0.000 1.140 174 A CB 0.053 19.050 19.000 -0.004 0.000 1.174 174 A HN -0.047 nan 8.150 nan 0.000 0.546 175 E N 1.598 121.797 120.200 -0.002 0.000 2.207 175 E HA 0.365 4.706 4.350 -0.016 0.000 0.270 175 E C -0.442 176.156 176.600 -0.003 0.000 0.927 175 E CA -0.404 55.995 56.400 -0.003 0.000 0.799 175 E CB 1.039 30.737 29.700 -0.003 0.000 1.172 175 E HN 0.691 nan 8.360 nan 0.000 0.404 176 N N 0.000 118.698 118.700 -0.004 0.000 1.763 176 N HA 0.000 4.730 4.740 -0.016 0.000 0.220 176 N CA 0.000 53.048 53.050 -0.003 0.000 0.885 176 N CB 0.000 38.485 38.487 -0.003 0.000 1.341 176 N HN 0.000 nan 8.380 nan 0.000 0.667