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 1q5x_1_A DATA FIRST_RESID 2 DATA SEQUENCE KYDTSELCDI YQEDVNVVEP LFSNFGGRAS FGGQIITVKC FEDNGLLYDL DATA SEQUENCE LEQNGRGRVL VVDGGGSVRR ALVDAELARL AVQNEWEGLV IYGAVRQVDD DATA SEQUENCE LEELDIGIQA MAAIPVGAAG EGIGESDVRV NFGGVTFFSG DHLYADNTGI DATA SEQUENCE ILSEDPLDIE 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.369 176.600 -0.386 0.000 0.988 2 K CA 0.000 56.127 56.287 -0.267 0.000 0.838 2 K CB 0.000 32.253 32.500 -0.412 0.000 1.064 3 Y N 1.891 122.224 120.300 0.055 0.000 2.341 3 Y HA 0.377 4.927 4.550 0.001 0.000 0.337 3 Y C -0.445 175.466 175.900 0.019 0.000 1.014 3 Y CA -0.894 57.230 58.100 0.040 0.000 1.111 3 Y CB 1.320 39.827 38.460 0.077 0.000 1.194 3 Y HN -0.064 nan 8.280 nan 0.000 0.462 4 D N 2.056 122.542 120.400 0.144 0.000 2.446 4 D HA 0.076 4.717 4.640 0.001 0.000 0.251 4 D C 0.907 177.254 176.300 0.080 0.000 1.137 4 D CA -0.219 53.832 54.000 0.085 0.000 0.890 4 D CB 1.185 42.012 40.800 0.046 0.000 1.071 4 D HN 0.758 nan 8.370 nan 0.000 0.528 5 T N 0.093 114.692 114.554 0.074 0.000 2.849 5 T HA -0.141 4.210 4.350 0.001 0.000 0.270 5 T C 1.713 176.440 174.700 0.046 0.000 1.066 5 T CA 1.174 63.307 62.100 0.055 0.000 1.130 5 T CB 0.046 68.938 68.868 0.039 0.000 0.864 5 T HN 0.143 nan 8.240 nan 0.000 0.481 6 S N 1.236 116.961 115.700 0.041 0.000 2.355 6 S HA -0.080 4.391 4.470 0.001 0.000 0.222 6 S C 2.012 176.630 174.600 0.030 0.000 1.031 6 S CA 1.280 59.499 58.200 0.033 0.000 0.993 6 S CB -0.410 62.806 63.200 0.027 0.000 0.859 6 S HN 0.722 nan 8.310 nan 0.000 0.453 7 E N 1.103 121.322 120.200 0.030 0.000 2.051 7 E HA -0.137 4.214 4.350 0.001 0.000 0.192 7 E C 2.025 178.650 176.600 0.041 0.000 0.991 7 E CA 0.946 57.360 56.400 0.022 0.000 0.799 7 E CB -0.198 29.513 29.700 0.019 0.000 0.748 7 E HN 0.405 nan 8.360 nan 0.000 0.449 8 L N 0.320 121.587 121.223 0.073 0.000 2.079 8 L HA -0.269 4.071 4.340 0.001 0.000 0.210 8 L C 2.794 179.774 176.870 0.182 0.000 1.081 8 L CA 0.998 55.932 54.840 0.156 0.000 0.752 8 L CB -0.471 41.620 42.059 0.053 0.000 0.896 8 L HN 0.393 nan 8.230 nan 0.000 0.433 9 C N -0.250 119.105 119.300 0.091 0.000 2.440 9 C HA -0.141 4.319 4.460 0.001 0.000 0.278 9 C C 2.433 177.447 174.990 0.040 0.000 1.295 9 C CA 0.597 59.657 59.018 0.071 0.000 1.738 9 C CB -0.721 27.045 27.740 0.044 0.000 1.987 9 C HN 0.542 nan 8.230 nan 0.000 0.492 10 D N 0.731 121.139 120.400 0.013 0.000 2.117 10 D HA -0.049 4.591 4.640 0.001 0.000 0.198 10 D C 1.945 178.201 176.300 -0.074 0.000 0.982 10 D CA 1.151 55.137 54.000 -0.023 0.000 0.828 10 D CB -0.294 40.492 40.800 -0.025 0.000 0.967 10 D HN 0.450 nan 8.370 nan 0.000 0.464 11 I N -0.505 119.992 120.570 -0.122 0.000 2.193 11 I HA -0.249 3.922 4.170 0.001 0.000 0.240 11 I C 1.760 177.591 176.117 -0.477 0.000 1.084 11 I CA 1.003 62.100 61.300 -0.338 0.000 1.365 11 I CB -0.170 37.529 38.000 -0.502 0.000 1.064 11 I HN 0.004 nan 8.210 nan 0.000 0.410 12 Y N 0.240 120.515 120.300 -0.042 0.000 2.517 12 Y HA 0.002 4.553 4.550 0.001 0.000 0.281 12 Y C 1.516 177.397 175.900 -0.030 0.000 1.125 12 Y CA -0.246 57.830 58.100 -0.040 0.000 1.283 12 Y CB -0.083 38.346 38.460 -0.052 0.000 1.042 12 Y HN 0.119 nan 8.280 nan 0.000 0.547 13 Q N -0.004 119.836 119.800 0.066 0.000 1.802 13 Q HA -0.351 3.989 4.340 0.001 0.000 0.387 13 Q C 1.068 177.097 176.000 0.048 0.000 0.822 13 Q CA 2.018 57.843 55.803 0.037 0.000 0.840 13 Q CB -1.201 27.540 28.738 0.006 0.000 3.553 13 Q HN 0.446 nan 8.270 nan 0.000 0.735 14 E N 1.395 121.614 120.200 0.031 0.000 2.516 14 E HA -0.013 4.338 4.350 0.001 0.000 0.199 14 E C 0.769 177.386 176.600 0.030 0.000 1.069 14 E CA 0.639 57.053 56.400 0.023 0.000 0.876 14 E CB -0.077 29.630 29.700 0.011 0.000 0.843 14 E HN 0.285 nan 8.360 nan 0.000 0.530 15 D N -0.108 120.329 120.400 0.060 0.000 2.340 15 D HA -0.005 4.635 4.640 0.001 0.000 0.220 15 D C 0.349 176.667 176.300 0.031 0.000 1.039 15 D CA 0.305 54.341 54.000 0.060 0.000 0.866 15 D CB 0.507 41.377 40.800 0.118 0.000 0.913 15 D HN 0.116 nan 8.370 nan 0.000 0.523 16 V N -1.983 117.950 119.914 0.032 0.000 2.864 16 V HA 0.581 4.701 4.120 0.001 0.000 0.314 16 V C -0.295 175.792 176.094 -0.013 0.000 1.073 16 V CA -1.096 61.204 62.300 -0.001 0.000 0.956 16 V CB 2.579 34.406 31.823 0.008 0.000 1.023 16 V HN -0.229 nan 8.190 nan 0.000 0.435 17 N N 0.850 119.524 118.700 -0.043 0.000 2.430 17 N HA 0.741 5.482 4.740 0.001 0.000 0.298 17 N C -1.200 174.273 175.510 -0.063 0.000 1.130 17 N CA -0.319 52.689 53.050 -0.071 0.000 0.894 17 N CB 2.199 40.603 38.487 -0.138 0.000 1.209 17 N HN 0.674 nan 8.380 nan 0.000 0.503 18 V N 1.480 121.365 119.914 -0.049 0.000 2.487 18 V HA 0.316 4.436 4.120 0.001 0.000 0.298 18 V C 0.231 176.319 176.094 -0.009 0.000 1.028 18 V CA -0.898 61.392 62.300 -0.016 0.000 0.860 18 V CB 1.889 33.719 31.823 0.011 0.000 0.991 18 V HN 0.303 nan 8.190 nan 0.000 0.427 19 V N 3.742 123.672 119.914 0.027 0.000 2.686 19 V HA 0.162 4.282 4.120 0.001 0.000 0.295 19 V C 0.660 176.851 176.094 0.160 0.000 1.055 19 V CA -0.476 61.886 62.300 0.102 0.000 1.050 19 V CB 0.866 32.806 31.823 0.196 0.000 0.984 19 V HN 0.933 nan 8.190 nan 0.000 0.482 20 E N 6.044 126.349 120.200 0.175 0.000 2.481 20 E HA 0.024 4.374 4.350 0.001 0.000 0.263 20 E C -1.977 174.757 176.600 0.223 0.000 0.992 20 E CA -0.952 55.544 56.400 0.159 0.000 0.938 20 E CB 0.318 30.099 29.700 0.135 0.000 0.933 20 E HN 0.528 nan 8.360 nan 0.000 0.453 21 P HA -0.024 nan 4.420 nan 0.000 0.235 21 P C -0.295 177.082 177.300 0.128 0.000 1.765 21 P CA 0.595 63.793 63.100 0.164 0.000 1.034 21 P CB -0.202 31.561 31.700 0.104 0.000 1.984 22 L N -0.347 120.955 121.223 0.132 0.000 2.808 22 L HA 0.344 4.685 4.340 0.001 0.000 0.246 22 L C 0.393 177.074 176.870 -0.315 0.000 1.153 22 L CA -0.131 54.639 54.840 -0.116 0.000 0.956 22 L CB -0.195 41.726 42.059 -0.230 0.000 1.270 22 L HN -0.009 nan 8.230 nan 0.000 0.528 23 F N -0.009 120.023 119.950 0.137 0.000 2.556 23 F HA 0.576 5.104 4.527 0.002 0.000 0.327 23 F C 0.571 176.425 175.800 0.090 0.000 1.059 23 F CA -0.792 57.296 58.000 0.146 0.000 0.953 23 F CB 1.954 41.063 39.000 0.181 0.000 1.227 23 F HN -0.181 nan 8.300 nan 0.000 0.478 24 S N 0.165 116.018 115.700 0.255 0.000 2.570 24 S HA 0.474 4.945 4.470 0.001 0.000 0.286 24 S C -1.236 173.313 174.600 -0.086 0.000 1.099 24 S CA -1.095 57.099 58.200 -0.010 0.000 0.913 24 S CB 1.691 64.753 63.200 -0.229 0.000 1.085 24 S HN 0.509 nan 8.310 nan 0.000 0.480 25 N N 0.162 118.772 118.700 -0.151 0.000 2.442 25 N HA 0.419 5.160 4.740 0.001 0.000 0.265 25 N C -0.840 174.521 175.510 -0.249 0.000 1.138 25 N CA -0.223 52.789 53.050 -0.063 0.000 0.956 25 N CB -0.168 38.322 38.487 0.006 0.000 1.067 25 N HN 0.655 nan 8.380 nan 0.000 0.474 26 F N 0.116 120.109 119.950 0.072 0.000 2.746 26 F HA 0.399 4.926 4.527 -0.000 0.000 0.320 26 F C 1.473 177.281 175.800 0.013 0.000 1.097 26 F CA -0.464 57.557 58.000 0.035 0.000 1.195 26 F CB 0.472 39.483 39.000 0.019 0.000 1.056 26 F HN 0.434 nan 8.300 nan 0.000 0.562 27 G N -0.506 108.394 108.800 0.167 0.000 2.511 27 G HA2 0.416 4.377 3.960 0.001 0.000 0.316 27 G HA3 0.416 4.377 3.960 0.001 0.000 0.316 27 G C 0.949 175.892 174.900 0.071 0.000 1.210 27 G CA -0.154 44.995 45.100 0.082 0.000 0.969 27 G HN 0.141 nan 8.290 nan 0.000 0.492 28 G N -1.278 107.551 108.800 0.049 0.000 2.985 28 G HA2 0.113 4.073 3.960 0.001 0.000 0.209 28 G HA3 0.113 4.073 3.960 0.001 0.000 0.209 28 G C 0.782 175.723 174.900 0.068 0.000 1.165 28 G CA -0.255 44.877 45.100 0.052 0.000 0.776 28 G HN 0.459 nan 8.290 nan 0.000 0.541 29 R N 0.224 120.776 120.500 0.086 0.000 2.295 29 R HA 0.553 4.894 4.340 0.001 0.000 0.324 29 R C 1.310 177.730 176.300 0.201 0.000 0.968 29 R CA -0.092 56.090 56.100 0.136 0.000 0.837 29 R CB 1.239 31.625 30.300 0.145 0.000 1.133 29 R HN 0.005 nan 8.270 nan 0.000 0.450 30 A N 2.998 125.920 122.820 0.171 0.000 1.851 30 A HA -0.095 4.225 4.320 0.001 0.000 0.216 30 A C 0.611 178.325 177.584 0.217 0.000 1.195 30 A CA 1.726 53.861 52.037 0.162 0.000 0.622 30 A CB -0.259 18.808 19.000 0.113 0.000 0.831 30 A HN 0.718 nan 8.150 nan 0.000 0.444 31 S N -1.645 114.198 115.700 0.239 0.000 2.566 31 S HA 0.767 5.237 4.470 0.001 0.000 0.298 31 S C -0.571 174.263 174.600 0.391 0.000 1.083 31 S CA -0.334 58.000 58.200 0.222 0.000 0.978 31 S CB 1.674 65.005 63.200 0.218 0.000 1.073 31 S HN 1.223 nan 8.310 nan 0.000 0.491 32 F N -1.737 118.332 119.950 0.199 0.000 2.779 32 F HA 0.969 5.497 4.527 0.000 0.000 0.316 32 F C -0.290 175.368 175.800 -0.237 0.000 1.164 32 F CA -0.376 57.701 58.000 0.129 0.000 0.924 32 F CB 1.054 40.098 39.000 0.073 0.000 1.348 32 F HN 1.077 nan 8.300 nan 0.000 0.467 33 G N -0.889 107.813 108.800 -0.162 0.000 2.466 33 G HA2 0.733 4.694 3.960 0.001 0.000 0.291 33 G HA3 0.733 4.694 3.960 0.001 0.000 0.291 33 G C -1.051 173.655 174.900 -0.324 0.000 1.460 33 G CA -0.063 44.675 45.100 -0.603 0.000 0.791 33 G HN 2.161 nan 8.290 nan 0.000 0.505 34 G N -1.392 107.121 108.800 -0.478 0.000 2.343 34 G HA2 0.515 4.475 3.960 0.001 0.000 0.289 34 G HA3 0.515 4.475 3.960 0.001 0.000 0.289 34 G C -1.083 173.632 174.900 -0.308 0.000 1.295 34 G CA -0.160 44.802 45.100 -0.229 0.000 0.869 34 G HN 0.798 nan 8.290 nan 0.000 0.522 35 Q N -0.158 119.468 119.800 -0.291 0.000 2.352 35 Q HA 0.540 4.881 4.340 0.001 0.000 0.260 35 Q C 0.466 176.321 176.000 -0.243 0.000 0.976 35 Q CA -0.504 55.012 55.803 -0.477 0.000 0.881 35 Q CB 0.690 29.190 28.738 -0.398 0.000 1.235 35 Q HN 0.693 nan 8.270 nan 0.000 0.419 36 I N 0.372 120.826 120.570 -0.193 0.000 2.498 36 I HA 0.502 4.672 4.170 0.001 0.000 0.301 36 I C -1.005 175.126 176.117 0.024 0.000 0.984 36 I CA -1.065 60.215 61.300 -0.034 0.000 1.204 36 I CB 1.177 39.188 38.000 0.018 0.000 1.362 36 I HN 0.446 nan 8.210 nan 0.000 0.471 37 I N 4.502 125.133 120.570 0.102 0.000 2.406 37 I HA 0.385 4.556 4.170 0.001 0.000 0.290 37 I C 0.498 176.676 176.117 0.100 0.000 0.999 37 I CA 0.045 61.422 61.300 0.128 0.000 1.124 37 I CB 2.083 40.230 38.000 0.245 0.000 1.289 37 I HN 0.816 nan 8.210 nan 0.000 0.441 38 T N 3.495 118.093 114.554 0.074 0.000 2.927 38 T HA 0.903 5.253 4.350 0.001 0.000 0.281 38 T C -0.448 174.274 174.700 0.036 0.000 0.998 38 T CA -0.680 61.447 62.100 0.046 0.000 1.019 38 T CB 1.612 70.511 68.868 0.050 0.000 1.061 38 T HN 0.262 nan 8.240 nan 0.000 0.518 39 V N 0.915 120.843 119.914 0.023 0.000 2.752 39 V HA 0.524 4.644 4.120 0.001 0.000 0.302 39 V C -0.590 175.524 176.094 0.033 0.000 1.133 39 V CA -1.069 61.242 62.300 0.017 0.000 0.919 39 V CB 1.909 33.721 31.823 -0.019 0.000 1.026 39 V HN 1.091 nan 8.190 nan 0.000 0.429 40 K N 3.714 124.141 120.400 0.045 0.000 2.265 40 K HA 0.835 5.155 4.320 0.001 0.000 0.267 40 K C -0.558 176.078 176.600 0.060 0.000 0.994 40 K CA -0.191 56.135 56.287 0.066 0.000 0.860 40 K CB 1.393 33.934 32.500 0.068 0.000 1.099 40 K HN 1.089 nan 8.250 nan 0.000 0.448 41 C N 1.149 120.495 119.300 0.075 0.000 3.314 41 C HA 0.740 5.201 4.460 0.001 0.000 0.344 41 C C -1.750 173.345 174.990 0.174 0.000 1.461 41 C CA -1.233 57.837 59.018 0.087 0.000 1.249 41 C CB 0.780 28.540 27.740 0.033 0.000 1.632 41 C HN 0.836 nan 8.230 nan 0.000 0.452 42 F N 1.758 121.682 119.950 -0.043 0.000 2.991 42 F HA 0.480 5.007 4.527 0.000 0.000 0.355 42 F C 0.296 176.061 175.800 -0.060 0.000 1.262 42 F CA -0.171 57.793 58.000 -0.059 0.000 1.127 42 F CB 0.702 39.675 39.000 -0.046 0.000 1.447 42 F HN 0.999 nan 8.300 nan 0.000 0.584 43 E N 2.655 122.531 120.200 -0.540 0.000 2.476 43 E HA -0.251 4.099 4.350 0.001 0.000 0.251 43 E C -0.955 175.521 176.600 -0.207 0.000 1.130 43 E CA 1.133 57.259 56.400 -0.457 0.000 0.736 43 E CB -0.788 28.518 29.700 -0.655 0.000 1.298 43 E HN 0.540 nan 8.360 nan 0.000 0.400 44 D N 0.330 120.654 120.400 -0.128 0.000 2.591 44 D HA 0.081 4.721 4.640 0.001 0.000 0.222 44 D C -0.320 175.958 176.300 -0.037 0.000 1.360 44 D CA -0.516 53.449 54.000 -0.059 0.000 0.967 44 D CB 0.600 41.388 40.800 -0.020 0.000 1.456 44 D HN 0.101 nan 8.370 nan 0.000 0.588 45 N N 1.931 120.625 118.700 -0.011 0.000 2.251 45 N HA 0.148 4.889 4.740 0.001 0.000 0.217 45 N C 1.511 177.090 175.510 0.116 0.000 1.124 45 N CA 0.002 53.068 53.050 0.027 0.000 0.843 45 N CB 0.521 39.030 38.487 0.036 0.000 1.024 45 N HN 0.382 nan 8.380 nan 0.000 0.501 46 G N 1.159 109.998 108.800 0.064 0.000 2.491 46 G HA2 -0.218 3.742 3.960 0.001 0.000 0.218 46 G HA3 -0.218 3.742 3.960 0.001 0.000 0.218 46 G C 1.309 176.255 174.900 0.077 0.000 1.180 46 G CA 0.618 45.755 45.100 0.061 0.000 0.774 46 G HN 0.341 nan 8.290 nan 0.000 0.562 47 L N 0.022 121.267 121.223 0.037 0.000 2.083 47 L HA -0.018 4.323 4.340 0.001 0.000 0.209 47 L C 2.950 179.815 176.870 -0.007 0.000 1.083 47 L CA 0.470 55.322 54.840 0.019 0.000 0.752 47 L CB -0.303 41.761 42.059 0.008 0.000 0.899 47 L HN 0.223 nan 8.230 nan 0.000 0.433 48 L N -1.766 119.435 121.223 -0.037 0.000 2.046 48 L HA -0.274 4.066 4.340 0.001 0.000 0.208 48 L C 2.570 179.331 176.870 -0.181 0.000 1.077 48 L CA 1.609 56.358 54.840 -0.152 0.000 0.747 48 L CB -0.735 41.200 42.059 -0.207 0.000 0.896 48 L HN 0.206 nan 8.230 nan 0.000 0.432 49 Y N 0.640 120.865 120.300 -0.125 0.000 2.181 49 Y HA -0.272 4.278 4.550 0.001 0.000 0.288 49 Y C 2.541 178.394 175.900 -0.078 0.000 1.146 49 Y CA 1.526 59.562 58.100 -0.107 0.000 1.164 49 Y CB -0.311 38.103 38.460 -0.077 0.000 0.982 49 Y HN 0.251 nan 8.280 nan 0.000 0.515 50 D N 0.048 120.511 120.400 0.105 0.000 2.103 50 D HA -0.206 4.434 4.640 0.001 0.000 0.190 50 D C 2.277 178.604 176.300 0.045 0.000 0.997 50 D CA 1.571 55.610 54.000 0.065 0.000 0.833 50 D CB -0.657 40.172 40.800 0.048 0.000 0.961 50 D HN 0.290 nan 8.370 nan 0.000 0.447 51 L N 0.259 121.484 121.223 0.003 0.000 2.046 51 L HA -0.111 4.229 4.340 0.001 0.000 0.208 51 L C 2.508 179.399 176.870 0.035 0.000 1.077 51 L CA 0.589 55.446 54.840 0.029 0.000 0.747 51 L CB -0.375 41.666 42.059 -0.030 0.000 0.896 51 L HN 0.026 nan 8.230 nan 0.000 0.432 52 L N -0.356 120.738 121.223 -0.215 0.000 2.456 52 L HA -0.148 4.192 4.340 0.001 0.000 0.224 52 L C 2.277 179.185 176.870 0.064 0.000 1.148 52 L CA 0.694 55.339 54.840 -0.326 0.000 0.825 52 L CB -0.459 41.265 42.059 -0.559 0.000 0.937 52 L HN 0.348 nan 8.230 nan 0.000 0.450 53 E N -0.188 120.068 120.200 0.094 0.000 2.152 53 E HA -0.111 4.240 4.350 0.001 0.000 0.192 53 E C 0.557 177.262 176.600 0.174 0.000 0.983 53 E CA 0.397 56.870 56.400 0.121 0.000 0.818 53 E CB 0.073 29.830 29.700 0.094 0.000 0.758 53 E HN 0.592 nan 8.360 nan 0.000 0.467 54 Q N 1.241 121.182 119.800 0.235 0.000 2.354 54 Q HA 0.092 4.432 4.340 0.001 0.000 0.244 54 Q C 0.122 176.251 176.000 0.215 0.000 0.969 54 Q CA -0.469 55.454 55.803 0.200 0.000 0.885 54 Q CB 0.551 29.401 28.738 0.186 0.000 1.241 54 Q HN 0.064 nan 8.270 nan 0.000 0.461 55 N N 0.318 119.035 118.700 0.029 0.000 2.458 55 N HA 0.006 4.747 4.740 0.001 0.000 0.258 55 N C -0.400 174.823 175.510 -0.477 0.000 1.219 55 N CA 0.347 53.328 53.050 -0.116 0.000 0.902 55 N CB 0.719 39.143 38.487 -0.104 0.000 1.076 55 N HN 0.798 nan 8.380 nan 0.000 0.455 56 G N 3.261 111.504 108.800 -0.928 0.000 4.432 56 G HA2 0.068 4.028 3.960 0.001 0.000 0.294 56 G HA3 0.068 4.028 3.960 0.001 0.000 0.294 56 G C 0.378 174.759 174.900 -0.864 0.000 1.141 56 G CA -0.427 43.624 45.100 -1.747 0.000 0.895 56 G HN 0.575 nan 8.290 nan 0.000 0.548 57 R N 0.530 120.757 120.500 -0.455 0.000 2.489 57 R HA 0.388 4.728 4.340 0.001 0.000 0.287 57 R C 1.409 177.588 176.300 -0.203 0.000 1.053 57 R CA 1.151 57.111 56.100 -0.233 0.000 1.036 57 R CB 0.276 30.493 30.300 -0.139 0.000 0.966 57 R HN 0.460 nan 8.270 nan 0.000 0.432 58 G N 3.356 112.090 108.800 -0.111 0.000 2.168 58 G HA2 -0.269 3.691 3.960 0.001 0.000 0.257 58 G HA3 -0.269 3.691 3.960 0.001 0.000 0.257 58 G C -0.204 174.622 174.900 -0.123 0.000 0.997 58 G CA 0.226 45.288 45.100 -0.063 0.000 0.708 58 G HN 0.501 nan 8.290 nan 0.000 0.520 59 R N -1.034 119.344 120.500 -0.203 0.000 2.803 59 R HA 0.771 5.112 4.340 0.001 0.000 0.276 59 R C -0.711 175.584 176.300 -0.008 0.000 0.978 59 R CA -0.810 55.159 56.100 -0.218 0.000 0.939 59 R CB 2.199 32.179 30.300 -0.533 0.000 1.179 59 R HN 0.221 nan 8.270 nan 0.000 0.472 60 V N 2.632 122.608 119.914 0.104 0.000 2.638 60 V HA 0.299 4.420 4.120 0.001 0.000 0.306 60 V C -0.784 175.476 176.094 0.277 0.000 1.052 60 V CA -0.945 61.486 62.300 0.218 0.000 0.885 60 V CB 2.287 34.197 31.823 0.145 0.000 0.999 60 V HN 0.495 nan 8.190 nan 0.000 0.424 61 L N 6.614 127.989 121.223 0.253 0.000 2.261 61 L HA 0.523 4.864 4.340 0.001 0.000 0.289 61 L C -0.307 176.553 176.870 -0.016 0.000 1.059 61 L CA 0.351 55.234 54.840 0.071 0.000 0.816 61 L CB 1.242 43.128 42.059 -0.288 0.000 1.191 61 L HN 0.457 nan 8.230 nan 0.000 0.431 62 V N 6.600 126.510 119.914 -0.007 0.000 2.348 62 V HA 0.316 4.436 4.120 0.001 0.000 0.270 62 V C -0.157 175.906 176.094 -0.052 0.000 1.037 62 V CA -0.543 61.720 62.300 -0.062 0.000 0.872 62 V CB 1.380 33.117 31.823 -0.143 0.000 1.002 62 V HN 0.492 nan 8.190 nan 0.000 0.464 63 V N 4.179 124.050 119.914 -0.073 0.000 2.347 63 V HA 0.294 4.415 4.120 0.001 0.000 0.280 63 V C 0.067 176.111 176.094 -0.083 0.000 1.021 63 V CA -0.583 61.673 62.300 -0.074 0.000 0.847 63 V CB 1.669 33.423 31.823 -0.115 0.000 0.990 63 V HN 0.865 nan 8.190 nan 0.000 0.444 64 D N 4.397 124.808 120.400 0.020 0.000 2.483 64 D HA 0.220 4.861 4.640 0.001 0.000 0.220 64 D C 1.194 177.532 176.300 0.064 0.000 1.173 64 D CA -0.089 53.964 54.000 0.088 0.000 0.964 64 D CB 1.053 42.001 40.800 0.246 0.000 1.046 64 D HN 0.614 nan 8.370 nan 0.000 0.517 65 G N 1.676 110.446 108.800 -0.050 0.000 3.124 65 G HA2 0.280 4.240 3.960 0.001 0.000 0.212 65 G HA3 0.280 4.240 3.960 0.001 0.000 0.212 65 G C 1.198 176.083 174.900 -0.025 0.000 1.181 65 G CA -0.019 45.033 45.100 -0.079 0.000 0.803 65 G HN 0.814 nan 8.290 nan 0.000 0.529 66 G N -0.854 107.950 108.800 0.007 0.000 2.166 66 G HA2 0.114 4.074 3.960 0.001 0.000 0.260 66 G HA3 0.114 4.074 3.960 0.001 0.000 0.260 66 G C 1.288 175.953 174.900 -0.392 0.000 0.986 66 G CA 0.916 46.041 45.100 0.041 0.000 0.683 66 G HN 1.853 nan 8.290 nan 0.000 0.527 67 G N -1.344 106.707 108.800 -1.247 0.000 2.155 67 G HA2 -0.005 3.955 3.960 0.001 0.000 0.257 67 G HA3 -0.005 3.955 3.960 0.001 0.000 0.257 67 G C 0.661 175.304 174.900 -0.428 0.000 0.983 67 G CA 1.454 45.836 45.100 -1.197 0.000 0.676 67 G HN 2.252 nan 8.290 nan 0.000 0.528 68 S N -0.583 114.965 115.700 -0.255 0.000 2.549 68 S HA 0.430 4.901 4.470 0.001 0.000 0.283 68 S C 1.396 175.862 174.600 -0.224 0.000 1.320 68 S CA 0.502 58.593 58.200 -0.180 0.000 1.058 68 S CB 1.340 64.325 63.200 -0.360 0.000 0.882 68 S HN 1.598 nan 8.310 nan 0.000 0.498 69 V N 3.384 123.201 119.914 -0.162 0.000 3.159 69 V HA 0.444 4.565 4.120 0.001 0.000 0.333 69 V C 1.258 177.273 176.094 -0.130 0.000 1.424 69 V CA -0.230 61.982 62.300 -0.146 0.000 1.125 69 V CB -0.515 31.245 31.823 -0.105 0.000 1.075 69 V HN 0.817 nan 8.190 nan 0.000 0.482 70 R N 0.397 120.809 120.500 -0.148 0.000 2.189 70 R HA 0.348 4.688 4.340 0.001 0.000 0.203 70 R C 0.454 176.660 176.300 -0.156 0.000 1.012 70 R CA 0.199 56.222 56.100 -0.129 0.000 1.015 70 R CB 0.269 30.502 30.300 -0.112 0.000 0.938 70 R HN 0.316 nan 8.270 nan 0.000 0.472 71 R N 0.095 120.468 120.500 -0.213 0.000 2.574 71 R HA 0.400 4.740 4.340 0.001 0.000 0.288 71 R C -1.536 174.635 176.300 -0.215 0.000 1.004 71 R CA -0.378 55.596 56.100 -0.210 0.000 0.895 71 R CB 1.970 32.117 30.300 -0.256 0.000 1.191 71 R HN 0.113 nan 8.270 nan 0.000 0.444 72 A N 4.082 126.795 122.820 -0.178 0.000 2.362 72 A HA 0.310 4.631 4.320 0.001 0.000 0.276 72 A C 0.577 178.060 177.584 -0.170 0.000 1.153 72 A CA -0.302 51.625 52.037 -0.183 0.000 0.813 72 A CB 0.154 19.053 19.000 -0.168 0.000 1.081 72 A HN 0.854 nan 8.150 nan 0.000 0.507 73 L N 2.579 123.692 121.223 -0.184 0.000 2.375 73 L HA 0.082 4.423 4.340 0.001 0.000 0.215 73 L C -0.235 176.538 176.870 -0.162 0.000 1.108 73 L CA 0.537 55.280 54.840 -0.162 0.000 0.830 73 L CB 0.039 41.995 42.059 -0.172 0.000 0.959 73 L HN 0.483 nan 8.230 nan 0.000 0.457 74 V N 0.247 120.051 119.914 -0.184 0.000 2.588 74 V HA 0.357 4.478 4.120 0.001 0.000 0.304 74 V C -1.065 174.927 176.094 -0.171 0.000 1.042 74 V CA -0.869 61.312 62.300 -0.197 0.000 0.877 74 V CB 1.869 33.562 31.823 -0.217 0.000 0.996 74 V HN 0.165 nan 8.190 nan 0.000 0.425 75 D N 3.479 123.795 120.400 -0.141 0.000 2.714 75 D HA 0.664 5.304 4.640 0.001 0.000 0.278 75 D C 1.017 177.262 176.300 -0.091 0.000 1.102 75 D CA -0.055 53.883 54.000 -0.103 0.000 1.108 75 D CB 1.429 42.192 40.800 -0.062 0.000 1.444 75 D HN 0.471 nan 8.370 nan 0.000 0.568 76 A N -0.250 122.534 122.820 -0.060 0.000 1.892 76 A HA -0.263 4.058 4.320 0.001 0.000 0.218 76 A C 1.920 179.477 177.584 -0.045 0.000 1.188 76 A CA 2.340 54.349 52.037 -0.046 0.000 0.631 76 A CB -1.152 17.833 19.000 -0.026 0.000 0.822 76 A HN 0.755 nan 8.150 nan 0.000 0.447 77 E N -0.786 119.403 120.200 -0.019 0.000 2.021 77 E HA -0.250 4.101 4.350 0.001 0.000 0.200 77 E C 1.934 178.505 176.600 -0.048 0.000 1.015 77 E CA 1.674 58.082 56.400 0.012 0.000 0.824 77 E CB -0.274 29.480 29.700 0.091 0.000 0.762 77 E HN 0.399 nan 8.360 nan 0.000 0.454 78 L N 0.784 121.921 121.223 -0.145 0.000 2.083 78 L HA -0.109 4.231 4.340 0.001 0.000 0.209 78 L C 2.250 178.928 176.870 -0.320 0.000 1.083 78 L CA 2.176 56.758 54.840 -0.430 0.000 0.752 78 L CB -0.803 40.871 42.059 -0.642 0.000 0.899 78 L HN 0.243 nan 8.230 nan 0.000 0.433 79 A N -0.769 121.922 122.820 -0.215 0.000 1.969 79 A HA -0.172 4.149 4.320 0.001 0.000 0.218 79 A C 2.373 179.883 177.584 -0.122 0.000 1.169 79 A CA 1.361 53.293 52.037 -0.175 0.000 0.635 79 A CB -0.460 18.464 19.000 -0.127 0.000 0.810 79 A HN 0.476 nan 8.150 nan 0.000 0.445 80 R N -1.162 119.285 120.500 -0.089 0.000 2.115 80 R HA -0.077 4.263 4.340 0.001 0.000 0.230 80 R C 2.024 178.300 176.300 -0.040 0.000 1.111 80 R CA 1.281 57.353 56.100 -0.046 0.000 0.976 80 R CB -0.514 29.772 30.300 -0.023 0.000 0.870 80 R HN 0.488 nan 8.270 nan 0.000 0.445 81 L N 0.888 122.066 121.223 -0.075 0.000 2.056 81 L HA -0.040 4.301 4.340 0.001 0.000 0.207 81 L C 2.272 179.113 176.870 -0.048 0.000 1.078 81 L CA 1.806 56.612 54.840 -0.057 0.000 0.749 81 L CB -0.660 41.333 42.059 -0.109 0.000 0.901 81 L HN 0.091 nan 8.230 nan 0.000 0.433 82 A N -1.131 121.604 122.820 -0.142 0.000 1.908 82 A HA -0.156 4.164 4.320 0.001 0.000 0.218 82 A C 2.260 179.902 177.584 0.097 0.000 1.181 82 A CA 2.093 54.049 52.037 -0.136 0.000 0.627 82 A CB -1.077 17.756 19.000 -0.278 0.000 0.818 82 A HN 0.315 nan 8.150 nan 0.000 0.445 83 V N 0.696 120.628 119.914 0.030 0.000 2.270 83 V HA -0.328 3.792 4.120 0.001 0.000 0.245 83 V C 2.839 178.975 176.094 0.071 0.000 1.043 83 V CA 2.315 64.646 62.300 0.052 0.000 1.014 83 V CB -0.993 30.839 31.823 0.015 0.000 0.645 83 V HN 0.917 nan 8.190 nan 0.000 0.447 84 Q N 0.609 120.443 119.800 0.056 0.000 2.135 84 Q HA -0.229 4.111 4.340 0.001 0.000 0.204 84 Q C 1.345 177.394 176.000 0.082 0.000 0.981 84 Q CA 2.233 58.069 55.803 0.056 0.000 0.856 84 Q CB -0.378 28.386 28.738 0.043 0.000 0.902 84 Q HN 0.556 nan 8.270 nan 0.000 0.425 85 N N 0.945 119.732 118.700 0.144 0.000 2.313 85 N HA 0.028 4.768 4.740 0.001 0.000 0.207 85 N C -0.857 174.732 175.510 0.130 0.000 1.141 85 N CA 0.698 53.853 53.050 0.175 0.000 0.830 85 N CB 0.371 39.037 38.487 0.299 0.000 1.008 85 N HN 0.418 nan 8.380 nan 0.000 0.481 86 E N -1.538 118.728 120.200 0.109 0.000 2.722 86 E HA -0.229 4.121 4.350 0.001 0.000 0.265 86 E C -0.953 175.655 176.600 0.013 0.000 1.081 86 E CA 0.279 56.703 56.400 0.039 0.000 0.781 86 E CB -1.802 27.880 29.700 -0.030 0.000 1.372 86 E HN 0.388 nan 8.360 nan 0.000 0.423 87 W N 1.238 122.510 121.300 -0.045 0.000 2.181 87 W HA 0.076 4.737 4.660 0.001 0.000 0.335 87 W C 1.706 178.184 176.519 -0.067 0.000 1.310 87 W CA -0.193 57.116 57.345 -0.060 0.000 1.226 87 W CB 0.412 29.819 29.460 -0.089 0.000 1.155 87 W HN -0.010 nan 8.180 nan 0.000 0.565 88 E N 1.520 121.794 120.200 0.123 0.000 2.072 88 E HA 0.055 4.405 4.350 0.001 0.000 0.191 88 E C 0.987 177.554 176.600 -0.054 0.000 0.985 88 E CA 1.286 57.739 56.400 0.089 0.000 0.801 88 E CB -0.270 29.508 29.700 0.129 0.000 0.750 88 E HN 0.547 nan 8.360 nan 0.000 0.452 89 G N -0.784 107.933 108.800 -0.138 0.000 2.451 89 G HA2 0.513 4.473 3.960 0.001 0.000 0.292 89 G HA3 0.513 4.473 3.960 0.001 0.000 0.292 89 G C -1.708 172.982 174.900 -0.350 0.000 1.427 89 G CA -0.884 43.827 45.100 -0.649 0.000 0.792 89 G HN -0.003 nan 8.290 nan 0.000 0.498 90 L N -0.174 120.794 121.223 -0.425 0.000 2.386 90 L HA 0.735 5.075 4.340 0.001 0.000 0.271 90 L C -0.675 176.135 176.870 -0.101 0.000 0.993 90 L CA -1.234 53.483 54.840 -0.205 0.000 0.819 90 L CB 2.388 44.314 42.059 -0.222 0.000 1.294 90 L HN 0.297 nan 8.230 nan 0.000 0.414 91 V N 4.042 123.930 119.914 -0.043 0.000 2.325 91 V HA 0.380 4.500 4.120 0.001 0.000 0.280 91 V C -0.409 175.638 176.094 -0.079 0.000 1.016 91 V CA -0.222 62.053 62.300 -0.042 0.000 0.818 91 V CB 1.629 33.421 31.823 -0.052 0.000 1.019 91 V HN 0.449 nan 8.190 nan 0.000 0.434 92 I N 4.877 125.440 120.570 -0.012 0.000 2.306 92 I HA 0.259 4.430 4.170 0.001 0.000 0.288 92 I C -0.021 176.168 176.117 0.121 0.000 1.036 92 I CA -0.257 61.033 61.300 -0.017 0.000 1.221 92 I CB 0.756 38.723 38.000 -0.056 0.000 1.385 92 I HN 0.632 nan 8.210 nan 0.000 0.472 93 Y N 7.126 127.244 120.300 -0.303 0.000 2.724 93 Y HA 0.559 5.109 4.550 0.001 0.000 0.354 93 Y C 0.699 176.462 175.900 -0.227 0.000 1.270 93 Y CA -0.014 57.853 58.100 -0.388 0.000 1.902 93 Y CB -0.428 37.282 38.460 -1.251 0.000 1.981 93 Y HN 0.715 nan 8.280 nan 0.000 0.428 94 G N 1.094 109.756 108.800 -0.230 0.000 2.364 94 G HA2 0.504 4.465 3.960 0.001 0.000 0.286 94 G HA3 0.504 4.465 3.960 0.001 0.000 0.286 94 G C -1.853 172.926 174.900 -0.202 0.000 1.241 94 G CA -0.417 44.508 45.100 -0.291 0.000 0.887 94 G HN 0.552 nan 8.290 nan 0.000 0.484 95 A N -1.244 121.443 122.820 -0.222 0.000 2.294 95 A HA 0.886 5.206 4.320 0.001 0.000 0.330 95 A C -0.338 177.086 177.584 -0.267 0.000 1.133 95 A CA -0.441 51.459 52.037 -0.229 0.000 0.836 95 A CB 1.693 20.568 19.000 -0.209 0.000 1.190 95 A HN 1.768 nan 8.150 nan 0.000 0.492 96 V N 0.698 120.388 119.914 -0.373 0.000 3.204 96 V HA 0.866 4.987 4.120 0.001 0.000 0.316 96 V C -0.132 175.761 176.094 -0.335 0.000 1.160 96 V CA -0.771 61.288 62.300 -0.402 0.000 1.044 96 V CB 1.991 33.431 31.823 -0.638 0.000 1.136 96 V HN 1.102 nan 8.190 nan 0.000 0.455 97 R N 0.579 120.922 120.500 -0.261 0.000 2.764 97 R HA 0.453 4.794 4.340 0.001 0.000 0.270 97 R C -1.234 174.990 176.300 -0.125 0.000 1.014 97 R CA -0.415 55.581 56.100 -0.173 0.000 0.904 97 R CB 1.641 31.862 30.300 -0.132 0.000 1.236 97 R HN 0.784 nan 8.270 nan 0.000 0.466 98 Q N 0.711 120.464 119.800 -0.079 0.000 2.452 98 Q HA -0.179 4.161 4.340 0.001 0.000 0.318 98 Q C 1.154 177.140 176.000 -0.024 0.000 1.386 98 Q CA 0.647 56.424 55.803 -0.043 0.000 0.872 98 Q CB -1.757 26.957 28.738 -0.040 0.000 1.151 98 Q HN 0.635 nan 8.270 nan 0.000 0.417 99 V N -2.981 116.930 119.914 -0.004 0.000 2.324 99 V HA -0.308 3.813 4.120 0.001 0.000 0.250 99 V C 1.636 177.780 176.094 0.083 0.000 1.060 99 V CA 2.224 64.571 62.300 0.078 0.000 1.042 99 V CB -0.175 31.759 31.823 0.185 0.000 0.650 99 V HN 0.333 nan 8.190 nan 0.000 0.450 100 D N 0.396 120.827 120.400 0.052 0.000 2.221 100 D HA -0.145 4.495 4.640 0.001 0.000 0.204 100 D C 1.915 178.234 176.300 0.032 0.000 0.982 100 D CA 1.703 55.728 54.000 0.042 0.000 0.857 100 D CB -0.295 40.522 40.800 0.028 0.000 0.934 100 D HN 0.578 nan 8.370 nan 0.000 0.475 101 D N 0.076 120.488 120.400 0.020 0.000 2.137 101 D HA -0.009 4.631 4.640 0.001 0.000 0.202 101 D C 2.434 178.742 176.300 0.014 0.000 0.970 101 D CA 0.240 54.246 54.000 0.010 0.000 0.837 101 D CB -0.110 40.688 40.800 -0.004 0.000 0.981 101 D HN 0.231 nan 8.370 nan 0.000 0.475 102 L N 1.408 122.642 121.223 0.019 0.000 2.083 102 L HA -0.134 4.207 4.340 0.001 0.000 0.209 102 L C 2.101 179.002 176.870 0.052 0.000 1.083 102 L CA 0.921 55.776 54.840 0.027 0.000 0.752 102 L CB -0.492 41.587 42.059 0.034 0.000 0.899 102 L HN -0.035 nan 8.230 nan 0.000 0.433 103 E N 0.569 120.812 120.200 0.071 0.000 2.333 103 E HA -0.197 4.153 4.350 0.001 0.000 0.198 103 E C 1.554 178.180 176.600 0.044 0.000 1.007 103 E CA 0.932 57.372 56.400 0.066 0.000 0.845 103 E CB -0.154 29.584 29.700 0.063 0.000 0.766 103 E HN 0.648 nan 8.360 nan 0.000 0.507 104 E N 0.264 120.484 120.200 0.033 0.000 2.415 104 E HA 0.126 4.476 4.350 0.001 0.000 0.197 104 E C 0.388 177.000 176.600 0.021 0.000 1.007 104 E CA -0.162 56.253 56.400 0.025 0.000 0.890 104 E CB 0.352 30.064 29.700 0.020 0.000 0.891 104 E HN 0.141 nan 8.360 nan 0.000 0.496 105 L N 1.987 123.220 121.223 0.016 0.000 2.380 105 L HA 0.112 4.452 4.340 0.001 0.000 0.273 105 L C 0.326 177.203 176.870 0.012 0.000 1.138 105 L CA -0.430 54.414 54.840 0.008 0.000 0.832 105 L CB 0.381 42.435 42.059 -0.008 0.000 1.124 105 L HN -0.077 nan 8.230 nan 0.000 0.454 106 D N 4.653 125.063 120.400 0.016 0.000 2.600 106 D HA 0.337 4.977 4.640 0.001 0.000 0.226 106 D C -0.597 175.713 176.300 0.017 0.000 1.119 106 D CA 0.292 54.307 54.000 0.025 0.000 1.051 106 D CB -0.120 40.699 40.800 0.031 0.000 1.106 106 D HN 0.395 nan 8.370 nan 0.000 0.491 107 I N 0.240 120.806 120.570 -0.006 0.000 2.908 107 I HA 0.502 4.673 4.170 0.001 0.000 0.300 107 I C -0.428 175.609 176.117 -0.134 0.000 1.385 107 I CA -0.990 60.273 61.300 -0.062 0.000 1.004 107 I CB 1.959 39.914 38.000 -0.074 0.000 1.309 107 I HN 0.209 nan 8.210 nan 0.000 0.449 108 G N 6.375 114.951 108.800 -0.372 0.000 2.372 108 G HA2 0.635 4.596 3.960 0.001 0.000 0.283 108 G HA3 0.635 4.596 3.960 0.001 0.000 0.283 108 G C -0.963 173.567 174.900 -0.617 0.000 1.177 108 G CA -0.355 44.361 45.100 -0.639 0.000 0.842 108 G HN 0.501 nan 8.290 nan 0.000 0.503 109 I N 1.846 122.310 120.570 -0.178 0.000 2.500 109 I HA 0.227 4.397 4.170 0.001 0.000 0.286 109 I C -0.939 175.300 176.117 0.203 0.000 1.063 109 I CA -0.689 60.593 61.300 -0.029 0.000 1.062 109 I CB 2.191 40.215 38.000 0.040 0.000 1.223 109 I HN 0.206 nan 8.210 nan 0.000 0.435 110 Q N 5.144 125.079 119.800 0.224 0.000 2.333 110 Q HA 0.818 5.158 4.340 0.001 0.000 0.268 110 Q C -0.918 175.325 176.000 0.405 0.000 1.007 110 Q CA -0.480 55.526 55.803 0.338 0.000 0.810 110 Q CB 3.012 31.887 28.738 0.227 0.000 1.264 110 Q HN 0.811 nan 8.270 nan 0.000 0.452 111 A N 2.425 125.627 122.820 0.636 0.000 2.566 111 A HA 0.579 4.900 4.320 0.001 0.000 0.292 111 A C 0.505 178.388 177.584 0.498 0.000 1.112 111 A CA -0.489 51.857 52.037 0.515 0.000 0.707 111 A CB 1.071 20.137 19.000 0.110 0.000 1.302 111 A HN 0.661 nan 8.150 nan 0.000 0.409 112 M N 0.087 119.785 119.600 0.163 0.000 2.099 112 M HA 0.167 4.648 4.480 0.001 0.000 0.262 112 M C 1.031 177.384 176.300 0.090 0.000 1.067 112 M CA 2.318 57.590 55.300 -0.045 0.000 1.124 112 M CB -1.054 31.446 32.600 -0.166 0.000 1.353 112 M HN 1.152 nan 8.290 nan 0.000 0.410 113 A N -1.369 121.494 122.820 0.071 0.000 2.483 113 A HA 0.758 5.079 4.320 0.001 0.000 0.306 113 A C -1.737 175.772 177.584 -0.124 0.000 1.137 113 A CA -0.242 51.860 52.037 0.108 0.000 0.626 113 A CB 0.152 19.171 19.000 0.031 0.000 1.352 113 A HN 0.283 nan 8.150 nan 0.000 0.508 114 A N -0.633 122.148 122.820 -0.065 0.000 2.355 114 A HA 0.886 5.206 4.320 0.001 0.000 0.324 114 A C -1.114 176.409 177.584 -0.102 0.000 1.117 114 A CA -0.416 51.524 52.037 -0.161 0.000 0.785 114 A CB 1.164 20.121 19.000 -0.072 0.000 1.254 114 A HN 1.948 nan 8.150 nan 0.000 0.453 115 I N 2.218 122.714 120.570 -0.123 0.000 2.715 115 I HA 0.451 4.621 4.170 0.001 0.000 0.288 115 I C -2.106 173.954 176.117 -0.095 0.000 1.371 115 I CA -1.484 59.759 61.300 -0.096 0.000 1.056 115 I CB 2.672 40.608 38.000 -0.107 0.000 1.339 115 I HN 0.443 nan 8.210 nan 0.000 0.425 116 P HA -0.051 nan 4.420 nan 0.000 0.225 116 P C 0.216 177.477 177.300 -0.066 0.000 1.148 116 P CA 0.841 63.903 63.100 -0.062 0.000 0.779 116 P CB 0.129 31.802 31.700 -0.045 0.000 0.780 117 V N 1.534 121.404 119.914 -0.074 0.000 2.427 117 V HA 0.341 4.462 4.120 0.001 0.000 0.268 117 V C 1.407 177.447 176.094 -0.091 0.000 1.046 117 V CA -0.339 61.916 62.300 -0.076 0.000 0.970 117 V CB 0.307 32.083 31.823 -0.077 0.000 1.001 117 V HN 0.061 nan 8.190 nan 0.000 0.476 118 G N 3.746 112.499 108.800 -0.078 0.000 2.569 118 G HA2 0.511 4.471 3.960 0.001 0.000 0.249 118 G HA3 0.511 4.471 3.960 0.001 0.000 0.249 118 G C 0.224 175.070 174.900 -0.090 0.000 1.216 118 G CA 0.172 45.225 45.100 -0.080 0.000 0.845 118 G HN 1.076 nan 8.290 nan 0.000 0.568 119 A N 0.374 123.136 122.820 -0.096 0.000 2.272 119 A HA 0.786 5.107 4.320 0.001 0.000 0.275 119 A C 0.954 178.493 177.584 -0.076 0.000 1.096 119 A CA 0.237 52.208 52.037 -0.111 0.000 0.822 119 A CB 0.371 19.291 19.000 -0.133 0.000 1.088 119 A HN 1.716 nan 8.150 nan 0.000 0.495 120 A N -0.705 122.068 122.820 -0.078 0.000 2.292 120 A HA 0.529 4.850 4.320 0.001 0.000 0.265 120 A C 0.975 178.529 177.584 -0.050 0.000 1.133 120 A CA 0.215 52.216 52.037 -0.060 0.000 0.807 120 A CB -0.145 18.824 19.000 -0.052 0.000 1.102 120 A HN 1.806 nan 8.150 nan 0.000 0.502 121 G N -1.514 107.252 108.800 -0.057 0.000 4.238 121 G HA2 0.300 4.261 3.960 0.001 0.000 0.292 121 G HA3 0.300 4.261 3.960 0.001 0.000 0.292 121 G C 0.512 175.380 174.900 -0.054 0.000 1.036 121 G CA 0.169 45.230 45.100 -0.065 0.000 0.812 121 G HN 0.757 nan 8.290 nan 0.000 0.489 122 E N 0.402 120.580 120.200 -0.036 0.000 2.209 122 E HA -0.011 4.340 4.350 0.001 0.000 0.196 122 E C 1.963 178.554 176.600 -0.016 0.000 0.993 122 E CA 0.853 57.238 56.400 -0.026 0.000 0.819 122 E CB -0.008 29.683 29.700 -0.015 0.000 0.745 122 E HN 0.548 nan 8.360 nan 0.000 0.477 123 G N 0.797 109.593 108.800 -0.008 0.000 2.132 123 G HA2 -0.259 3.701 3.960 0.001 0.000 0.234 123 G HA3 -0.259 3.701 3.960 0.001 0.000 0.234 123 G C 0.260 175.166 174.900 0.011 0.000 0.989 123 G CA 0.081 45.184 45.100 0.004 0.000 0.676 123 G HN 0.174 nan 8.290 nan 0.000 0.522 124 I N 0.762 121.340 120.570 0.013 0.000 2.696 124 I HA 0.478 4.649 4.170 0.001 0.000 0.284 124 I C 1.238 177.372 176.117 0.029 0.000 1.129 124 I CA 1.341 62.654 61.300 0.022 0.000 1.410 124 I CB 1.010 39.027 38.000 0.028 0.000 1.399 124 I HN 0.868 nan 8.210 nan 0.000 0.579 125 G N 4.867 113.686 108.800 0.032 0.000 2.343 125 G HA2 0.005 3.966 3.960 0.001 0.000 0.465 125 G HA3 0.005 3.966 3.960 0.001 0.000 0.465 125 G C -1.526 173.394 174.900 0.032 0.000 1.282 125 G CA -0.890 44.232 45.100 0.036 0.000 0.996 125 G HN 0.587 nan 8.290 nan 0.000 0.521 126 E N -0.365 119.856 120.200 0.035 0.000 2.222 126 E HA 0.619 4.970 4.350 0.001 0.000 0.267 126 E C -0.125 176.496 176.600 0.036 0.000 0.884 126 E CA -0.587 55.834 56.400 0.035 0.000 0.764 126 E CB 2.028 31.750 29.700 0.037 0.000 1.169 126 E HN 0.773 nan 8.360 nan 0.000 0.413 127 S N 0.944 116.666 115.700 0.037 0.000 2.593 127 S HA 0.361 4.832 4.470 0.001 0.000 0.297 127 S C -0.361 174.268 174.600 0.050 0.000 1.112 127 S CA -0.875 57.350 58.200 0.041 0.000 1.043 127 S CB 0.869 64.093 63.200 0.041 0.000 1.054 127 S HN 0.640 nan 8.310 nan 0.000 0.516 128 D N -0.873 119.561 120.400 0.057 0.000 2.737 128 D HA -0.141 4.499 4.640 0.001 0.000 0.233 128 D C 0.219 176.561 176.300 0.070 0.000 1.155 128 D CA 1.167 55.207 54.000 0.067 0.000 0.667 128 D CB -2.027 38.814 40.800 0.067 0.000 1.060 128 D HN 0.779 nan 8.370 nan 0.000 0.427 129 V N -3.440 116.510 119.914 0.060 0.000 3.096 129 V HA 0.515 4.636 4.120 0.001 0.000 0.319 129 V C 0.723 176.836 176.094 0.031 0.000 1.103 129 V CA -1.313 61.022 62.300 0.058 0.000 1.016 129 V CB 2.024 33.875 31.823 0.047 0.000 1.090 129 V HN 0.187 nan 8.190 nan 0.000 0.449 130 R N 1.355 121.855 120.500 -0.000 0.000 2.449 130 R HA 0.510 4.850 4.340 0.001 0.000 0.296 130 R C -0.608 175.627 176.300 -0.109 0.000 1.047 130 R CA 0.171 56.172 56.100 -0.164 0.000 1.018 130 R CB 0.561 30.738 30.300 -0.204 0.000 0.962 130 R HN 1.059 nan 8.270 nan 0.000 0.428 131 V N 1.400 121.253 119.914 -0.102 0.000 2.914 131 V HA 0.603 4.724 4.120 0.001 0.000 0.314 131 V C -1.128 174.985 176.094 0.032 0.000 1.084 131 V CA -1.163 61.152 62.300 0.024 0.000 0.963 131 V CB 2.093 33.989 31.823 0.122 0.000 1.025 131 V HN 0.901 nan 8.190 nan 0.000 0.432 132 N N 2.341 121.085 118.700 0.075 0.000 2.430 132 N HA 0.807 5.547 4.740 0.001 0.000 0.290 132 N C -1.187 174.367 175.510 0.074 0.000 1.063 132 N CA -0.551 52.504 53.050 0.008 0.000 0.883 132 N CB 1.843 40.304 38.487 -0.043 0.000 1.465 132 N HN 0.945 nan 8.380 nan 0.000 0.493 133 F N 0.774 120.744 119.950 0.032 0.000 2.693 133 F HA 0.701 5.228 4.527 0.001 0.000 0.309 133 F C 0.773 176.549 175.800 -0.039 0.000 1.129 133 F CA -0.685 57.151 58.000 -0.274 0.000 0.948 133 F CB 0.923 39.304 39.000 -1.032 0.000 1.315 133 F HN 0.496 nan 8.300 nan 0.000 0.447 134 G N 0.342 109.248 108.800 0.177 0.000 2.249 134 G HA2 0.234 4.195 3.960 0.001 0.000 0.273 134 G HA3 0.234 4.195 3.960 0.001 0.000 0.273 134 G C 1.186 176.145 174.900 0.099 0.000 1.036 134 G CA 0.934 46.177 45.100 0.240 0.000 0.824 134 G HN 2.753 nan 8.290 nan 0.000 0.504 135 G N -3.251 105.567 108.800 0.030 0.000 2.155 135 G HA2 0.018 3.979 3.960 0.001 0.000 0.257 135 G HA3 0.018 3.979 3.960 0.001 0.000 0.257 135 G C 0.293 175.135 174.900 -0.097 0.000 0.983 135 G CA 0.749 45.838 45.100 -0.018 0.000 0.676 135 G HN 1.722 nan 8.290 nan 0.000 0.528 136 V N 0.528 120.328 119.914 -0.189 0.000 2.789 136 V HA 0.770 4.890 4.120 0.001 0.000 0.311 136 V C 0.406 176.175 176.094 -0.541 0.000 1.073 136 V CA -0.132 61.920 62.300 -0.412 0.000 0.921 136 V CB 2.197 33.633 31.823 -0.645 0.000 1.009 136 V HN 0.809 nan 8.190 nan 0.000 0.426 137 T N 1.115 115.374 114.554 -0.492 0.000 2.767 137 T HA 0.722 5.072 4.350 0.001 0.000 0.284 137 T C -0.886 173.461 174.700 -0.589 0.000 0.973 137 T CA -0.287 61.557 62.100 -0.426 0.000 0.996 137 T CB 0.387 69.063 68.868 -0.321 0.000 0.927 137 T HN 0.181 nan 8.240 nan 0.000 0.456 138 F N 2.954 122.635 119.950 -0.447 0.000 2.415 138 F HA 0.608 5.135 4.527 0.001 0.000 0.348 138 F C -0.216 175.354 175.800 -0.382 0.000 1.119 138 F CA -1.635 56.174 58.000 -0.320 0.000 1.069 138 F CB 0.890 39.727 39.000 -0.272 0.000 1.124 138 F HN 0.523 nan 8.300 nan 0.000 0.472 139 F N 0.931 120.934 119.950 0.087 0.000 2.469 139 F HA 0.358 4.885 4.527 0.001 0.000 0.332 139 F C 0.643 176.477 175.800 0.057 0.000 1.103 139 F CA -0.953 57.082 58.000 0.059 0.000 0.979 139 F CB 1.807 40.820 39.000 0.021 0.000 1.137 139 F HN 0.391 nan 8.300 nan 0.000 0.463 140 S N 2.001 117.839 115.700 0.231 0.000 2.546 140 S HA 0.374 4.845 4.470 0.001 0.000 0.290 140 S C 0.985 175.655 174.600 0.117 0.000 1.290 140 S CA 0.967 59.249 58.200 0.137 0.000 1.069 140 S CB 0.009 63.277 63.200 0.113 0.000 0.846 140 S HN 1.190 nan 8.310 nan 0.000 0.495 141 G N 4.451 113.276 108.800 0.042 0.000 2.284 141 G HA2 -0.181 3.779 3.960 0.001 0.000 0.216 141 G HA3 -0.181 3.779 3.960 0.001 0.000 0.216 141 G C -0.063 174.813 174.900 -0.041 0.000 1.009 141 G CA 0.083 45.184 45.100 0.001 0.000 0.625 141 G HN 0.697 nan 8.290 nan 0.000 0.501 142 D N 0.926 121.349 120.400 0.039 0.000 2.352 142 D HA 0.479 5.120 4.640 0.001 0.000 0.238 142 D C 0.186 176.414 176.300 -0.121 0.000 1.286 142 D CA 0.461 54.516 54.000 0.092 0.000 0.923 142 D CB 0.200 41.079 40.800 0.133 0.000 1.146 142 D HN 0.464 nan 8.370 nan 0.000 0.471 143 H N -0.653 118.409 119.070 -0.013 0.000 2.529 143 H HA 0.532 5.089 4.556 0.001 0.000 0.348 143 H C -0.612 174.577 175.328 -0.232 0.000 1.079 143 H CA -0.645 55.327 56.048 -0.127 0.000 1.198 143 H CB 1.445 31.203 29.762 -0.007 0.000 1.521 143 H HN 0.106 nan 8.280 nan 0.000 0.514 144 L N 3.736 124.706 121.223 -0.422 0.000 2.365 144 L HA 0.568 4.908 4.340 0.001 0.000 0.273 144 L C -1.584 174.773 176.870 -0.856 0.000 1.000 144 L CA -0.788 53.826 54.840 -0.377 0.000 0.819 144 L CB 0.970 42.960 42.059 -0.115 0.000 1.284 144 L HN 0.597 nan 8.230 nan 0.000 0.418 145 Y N 3.444 123.591 120.300 -0.255 0.000 2.442 145 Y HA 0.829 5.379 4.550 0.001 0.000 0.344 145 Y C -0.051 175.600 175.900 -0.415 0.000 0.976 145 Y CA -0.606 57.225 58.100 -0.449 0.000 1.040 145 Y CB 2.224 40.461 38.460 -0.373 0.000 1.228 145 Y HN 0.678 nan 8.280 nan 0.000 0.451 146 A N 2.147 124.655 122.820 -0.520 0.000 2.594 146 A HA 0.848 5.168 4.320 0.001 0.000 0.295 146 A C -1.582 175.785 177.584 -0.361 0.000 1.071 146 A CA -0.534 51.228 52.037 -0.457 0.000 0.685 146 A CB 1.921 20.542 19.000 -0.632 0.000 1.285 146 A HN 0.733 nan 8.150 nan 0.000 0.405 147 D N -0.625 119.698 120.400 -0.128 0.000 2.825 147 D HA 0.226 4.867 4.640 0.001 0.000 0.327 147 D C -0.173 176.148 176.300 0.035 0.000 1.277 147 D CA -0.571 53.424 54.000 -0.008 0.000 0.950 147 D CB -0.062 40.763 40.800 0.042 0.000 1.438 147 D HN 0.152 nan 8.370 nan 0.000 0.526 148 N N -0.901 117.833 118.700 0.056 0.000 2.519 148 N HA -0.080 4.660 4.740 0.001 0.000 0.186 148 N C 1.481 177.021 175.510 0.049 0.000 1.062 148 N CA 1.719 54.801 53.050 0.054 0.000 0.910 148 N CB -0.205 38.310 38.487 0.047 0.000 0.958 148 N HN 0.711 nan 8.380 nan 0.000 0.445 149 T N -3.421 111.160 114.554 0.045 0.000 3.031 149 T HA 0.341 4.691 4.350 0.001 0.000 0.254 149 T C 0.933 175.667 174.700 0.056 0.000 1.060 149 T CA 0.645 62.773 62.100 0.046 0.000 1.135 149 T CB 0.596 69.488 68.868 0.039 0.000 0.896 149 T HN 0.162 nan 8.240 nan 0.000 0.472 150 G N 0.175 109.005 108.800 0.050 0.000 2.428 150 G HA2 0.553 4.513 3.960 0.001 0.000 0.304 150 G HA3 0.553 4.513 3.960 0.001 0.000 0.304 150 G C -2.161 172.755 174.900 0.026 0.000 1.303 150 G CA -1.030 44.107 45.100 0.061 0.000 0.825 150 G HN 0.367 nan 8.290 nan 0.000 0.484 151 I N 1.070 121.661 120.570 0.036 0.000 2.499 151 I HA 0.516 4.686 4.170 0.001 0.000 0.288 151 I C -0.246 175.879 176.117 0.013 0.000 1.048 151 I CA -0.846 60.449 61.300 -0.008 0.000 1.062 151 I CB 1.928 39.917 38.000 -0.019 0.000 1.238 151 I HN 0.637 nan 8.210 nan 0.000 0.426 152 I N 4.178 124.753 120.570 0.008 0.000 2.740 152 I HA 0.614 4.785 4.170 0.001 0.000 0.303 152 I C -1.617 174.515 176.117 0.025 0.000 1.044 152 I CA -0.925 60.385 61.300 0.017 0.000 1.064 152 I CB 2.674 40.695 38.000 0.036 0.000 1.249 152 I HN 0.398 nan 8.210 nan 0.000 0.433 153 L N 3.180 124.387 121.223 -0.028 0.000 2.365 153 L HA 0.612 4.953 4.340 0.001 0.000 0.273 153 L C -0.768 176.103 176.870 0.002 0.000 1.000 153 L CA -0.073 54.742 54.840 -0.041 0.000 0.819 153 L CB 1.945 43.864 42.059 -0.233 0.000 1.284 153 L HN 0.945 nan 8.230 nan 0.000 0.418 154 S N 2.646 118.390 115.700 0.073 0.000 2.547 154 S HA 0.348 4.818 4.470 0.001 0.000 0.281 154 S C 0.555 175.212 174.600 0.096 0.000 1.118 154 S CA -0.536 57.697 58.200 0.055 0.000 0.947 154 S CB 1.613 64.838 63.200 0.041 0.000 1.053 154 S HN 0.744 nan 8.310 nan 0.000 0.482 155 E N 1.976 122.201 120.200 0.041 0.000 2.031 155 E HA -0.073 4.278 4.350 0.001 0.000 0.193 155 E C -0.213 176.434 176.600 0.079 0.000 0.994 155 E CA 1.197 57.635 56.400 0.063 0.000 0.800 155 E CB 0.007 29.709 29.700 0.004 0.000 0.752 155 E HN 0.677 nan 8.360 nan 0.000 0.447 156 D N 0.127 120.492 120.400 -0.058 0.000 2.387 156 D HA 0.263 4.903 4.640 0.001 0.000 0.255 156 D C -2.387 173.596 176.300 -0.528 0.000 1.081 156 D CA -1.837 52.032 54.000 -0.217 0.000 0.994 156 D CB 0.689 41.401 40.800 -0.147 0.000 1.127 156 D HN -0.137 nan 8.370 nan 0.000 0.513 157 P HA 0.191 nan 4.420 nan 0.000 0.276 157 P C 0.261 177.396 177.300 -0.274 0.000 1.230 157 P CA -0.019 62.664 63.100 -0.694 0.000 0.776 157 P CB 0.717 32.167 31.700 -0.417 0.000 0.888 158 L N 0.955 122.077 121.223 -0.169 0.000 2.664 158 L HA 0.214 4.554 4.340 0.001 0.000 0.233 158 L C 0.906 177.696 176.870 -0.132 0.000 1.113 158 L CA 0.182 54.809 54.840 -0.356 0.000 0.896 158 L CB -0.149 41.413 42.059 -0.830 0.000 1.163 158 L HN 0.446 nan 8.230 nan 0.000 0.497 159 D N -0.432 120.015 120.400 0.079 0.000 2.727 159 D HA 0.332 4.973 4.640 0.001 0.000 0.264 159 D C -0.119 176.267 176.300 0.144 0.000 1.101 159 D CA -0.690 53.424 54.000 0.190 0.000 1.122 159 D CB 1.376 42.466 40.800 0.483 0.000 1.390 159 D HN -0.188 nan 8.370 nan 0.000 0.606 160 I N 0.411 121.067 120.570 0.144 0.000 2.474 160 I HA 0.465 4.635 4.170 0.001 0.000 0.287 160 I C 1.086 177.271 176.117 0.114 0.000 1.048 160 I CA 0.758 62.117 61.300 0.099 0.000 1.383 160 I CB 0.011 38.054 38.000 0.072 0.000 1.412 160 I HN 0.886 nan 8.210 nan 0.000 0.531 161 E N 0.000 120.252 120.200 0.086 0.000 2.725 161 E HA 0.000 4.350 4.350 0.001 0.000 0.291 161 E CA 0.000 56.450 56.400 0.084 0.000 0.976 161 E CB 0.000 29.740 29.700 0.067 0.000 0.812 161 E HN 0.000 nan 8.360 nan 0.000 0.440