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 3ngz_1_B DATA FIRST_RESID 8 DATA SEQUENCE TGLCDRFRGF YPVVIDVETA GFNAKTDALL EIAAITLKMD EQGWLMPDTT DATA SEQUENCE LHFHVEPFVG ANLQPEALAF NGIDPNDPDR GAVSGYEALH EIFKVVRKGI DATA SEQUENCE KASGCNRAIM VAHNANFDHS FMMAAAERAS LKRNPFHPFA TFDTAALAGL DATA SEQUENCE ALGQTVLSKA CQTAGMDFDS TQAHSALYDT ERTAVLFCEI VNRWKRLGGW DATA SEQUENCE PLSAAE 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 8 T HA 0.000 nan 4.350 nan 0.000 0.228 8 T C 0.000 174.701 174.700 0.002 0.000 1.109 8 T CA 0.000 62.090 62.100 -0.016 0.000 1.349 8 T CB 0.000 68.835 68.868 -0.056 0.000 0.612 9 G N 1.251 110.065 108.800 0.024 0.000 2.420 9 G HA2 0.558 4.612 3.960 0.157 0.000 0.284 9 G HA3 0.558 4.612 3.960 0.157 0.000 0.284 9 G C 0.828 175.753 174.900 0.041 0.000 1.177 9 G CA -0.622 44.499 45.100 0.036 0.000 0.841 9 G HN 0.224 nan 8.290 nan 0.000 0.527 10 L N 2.647 123.911 121.223 0.068 0.000 2.042 10 L HA -0.156 4.278 4.340 0.157 0.000 0.210 10 L C 2.880 179.820 176.870 0.116 0.000 1.076 10 L CA 2.537 57.436 54.840 0.098 0.000 0.749 10 L CB -0.606 41.554 42.059 0.168 0.000 0.893 10 L HN 0.718 nan 8.230 nan 0.000 0.432 11 C N -2.125 117.243 119.300 0.114 0.000 2.437 11 C HA -0.017 4.537 4.460 0.157 0.000 0.283 11 C C 1.982 177.015 174.990 0.071 0.000 1.424 11 C CA 0.308 59.389 59.018 0.105 0.000 1.782 11 C CB -1.382 26.401 27.740 0.071 0.000 1.833 11 C HN 0.541 nan 8.230 nan 0.000 0.532 12 D N 0.678 121.111 120.400 0.055 0.000 2.333 12 D HA -0.016 4.718 4.640 0.157 0.000 0.208 12 D C 2.310 178.648 176.300 0.063 0.000 0.984 12 D CA 0.702 54.742 54.000 0.067 0.000 0.873 12 D CB -0.321 40.527 40.800 0.079 0.000 0.935 12 D HN 0.484 nan 8.370 nan 0.000 0.521 13 R N 0.156 120.597 120.500 -0.097 0.000 2.093 13 R HA 0.033 4.466 4.340 0.157 0.000 0.224 13 R C 0.445 176.315 176.300 -0.716 0.000 1.101 13 R CA 0.907 56.699 56.100 -0.513 0.000 0.979 13 R CB -0.216 29.564 30.300 -0.867 0.000 0.877 13 R HN 0.033 nan 8.270 nan 0.000 0.441 14 F N 1.511 121.502 119.950 0.068 0.000 2.679 14 F HA 0.277 4.898 4.527 0.157 0.000 0.354 14 F C -0.214 175.655 175.800 0.116 0.000 1.423 14 F CA -0.945 57.151 58.000 0.160 0.000 1.141 14 F CB 0.560 39.779 39.000 0.364 0.000 1.168 14 F HN -0.080 nan 8.300 nan 0.000 0.530 15 R N -0.721 119.867 120.500 0.146 0.000 3.387 15 R HA -0.205 4.228 4.340 0.157 0.000 0.254 15 R C 0.727 176.954 176.300 -0.123 0.000 1.006 15 R CA 0.663 56.768 56.100 0.009 0.000 0.677 15 R CB -2.910 27.376 30.300 -0.022 0.000 1.063 15 R HN 1.019 nan 8.270 nan 0.000 0.453 16 G N -3.003 105.790 108.800 -0.012 0.000 2.176 16 G HA2 -0.308 3.745 3.960 0.157 0.000 0.253 16 G HA3 -0.308 3.745 3.960 0.157 0.000 0.253 16 G C -0.072 174.830 174.900 0.003 0.000 0.979 16 G CA -0.002 45.076 45.100 -0.037 0.000 0.641 16 G HN 0.377 nan 8.290 nan 0.000 0.530 17 F N 0.410 120.440 119.950 0.133 0.000 2.427 17 F HA 0.534 5.155 4.527 0.156 0.000 0.352 17 F C 0.565 176.455 175.800 0.150 0.000 1.100 17 F CA -1.615 56.424 58.000 0.065 0.000 1.191 17 F CB 0.573 39.531 39.000 -0.070 0.000 1.128 17 F HN 0.140 nan 8.300 nan 0.000 0.533 18 Y N 6.824 127.220 120.300 0.161 0.000 2.535 18 Y HA 0.349 4.990 4.550 0.153 0.000 0.349 18 Y C -2.277 173.602 175.900 -0.035 0.000 0.992 18 Y CA -3.447 54.691 58.100 0.064 0.000 1.248 18 Y CB 0.320 38.767 38.460 -0.021 0.000 1.124 18 Y HN 0.316 nan 8.280 nan 0.000 0.520 19 P HA 0.076 nan 4.420 nan 0.000 0.276 19 P C -1.123 175.958 177.300 -0.364 0.000 1.243 19 P CA 0.248 63.166 63.100 -0.303 0.000 0.768 19 P CB 1.506 33.115 31.700 -0.151 0.000 0.856 20 V N 5.063 124.850 119.914 -0.212 0.000 2.444 20 V HA 0.178 4.392 4.120 0.157 0.000 0.294 20 V C 0.421 176.523 176.094 0.012 0.000 1.022 20 V CA -0.900 61.369 62.300 -0.053 0.000 0.850 20 V CB 2.103 34.012 31.823 0.142 0.000 0.992 20 V HN 0.259 nan 8.190 nan 0.000 0.426 21 V N 6.234 126.138 119.914 -0.018 0.000 2.530 21 V HA 0.433 4.647 4.120 0.157 0.000 0.282 21 V C 0.029 176.155 176.094 0.054 0.000 1.048 21 V CA -0.072 62.216 62.300 -0.020 0.000 0.997 21 V CB 1.102 32.915 31.823 -0.017 0.000 0.987 21 V HN 0.574 nan 8.190 nan 0.000 0.477 22 I N 3.660 124.259 120.570 0.049 0.000 2.647 22 I HA 0.562 4.826 4.170 0.157 0.000 0.295 22 I C -0.855 175.310 176.117 0.080 0.000 1.078 22 I CA -0.469 60.870 61.300 0.065 0.000 1.048 22 I CB 2.186 40.194 38.000 0.013 0.000 1.239 22 I HN 0.668 nan 8.210 nan 0.000 0.421 23 D N 3.399 123.858 120.400 0.098 0.000 2.857 23 D HA 0.637 5.370 4.640 0.157 0.000 0.227 23 D C -1.196 175.175 176.300 0.118 0.000 1.192 23 D CA -0.290 53.784 54.000 0.123 0.000 0.857 23 D CB 2.512 43.391 40.800 0.131 0.000 1.645 23 D HN 0.392 nan 8.370 nan 0.000 0.482 24 V N 0.136 120.124 119.914 0.122 0.000 2.864 24 V HA 0.825 5.039 4.120 0.157 0.000 0.314 24 V C -0.934 175.212 176.094 0.087 0.000 1.073 24 V CA -0.650 61.696 62.300 0.075 0.000 0.956 24 V CB 2.052 33.866 31.823 -0.014 0.000 1.023 24 V HN 0.484 nan 8.190 nan 0.000 0.435 25 E N 2.001 122.229 120.200 0.047 0.000 2.227 25 E HA 0.731 5.175 4.350 0.157 0.000 0.268 25 E C -0.360 176.199 176.600 -0.068 0.000 0.907 25 E CA -0.257 56.162 56.400 0.032 0.000 0.786 25 E CB 2.269 32.005 29.700 0.059 0.000 1.191 25 E HN 1.134 nan 8.360 nan 0.000 0.411 26 T N -2.839 111.648 114.554 -0.112 0.000 2.838 26 T HA 0.676 5.120 4.350 0.157 0.000 0.292 26 T C -0.016 174.620 174.700 -0.106 0.000 1.113 26 T CA -0.708 61.275 62.100 -0.195 0.000 1.008 26 T CB 1.577 70.113 68.868 -0.554 0.000 1.259 26 T HN 0.265 nan 8.240 nan 0.000 0.520 27 A N -0.132 122.650 122.820 -0.063 0.000 2.577 27 A HA 0.795 5.209 4.320 0.157 0.000 0.280 27 A C 0.972 178.515 177.584 -0.068 0.000 1.331 27 A CA 0.294 52.294 52.037 -0.061 0.000 0.935 27 A CB -1.144 17.828 19.000 -0.048 0.000 1.082 27 A HN 1.808 nan 8.150 nan 0.000 0.525 28 G N -2.103 106.632 108.800 -0.109 0.000 2.343 28 G HA2 0.301 4.355 3.960 0.157 0.000 0.289 28 G HA3 0.301 4.355 3.960 0.157 0.000 0.289 28 G C -0.401 174.474 174.900 -0.041 0.000 1.295 28 G CA -0.591 44.402 45.100 -0.178 0.000 0.869 28 G HN 0.046 nan 8.290 nan 0.000 0.522 29 F N 0.579 120.715 119.950 0.310 0.000 2.746 29 F HA 0.375 4.997 4.527 0.158 0.000 0.297 29 F C 1.336 177.392 175.800 0.428 0.000 1.113 29 F CA -0.448 57.819 58.000 0.446 0.000 1.367 29 F CB 0.494 39.646 39.000 0.254 0.000 1.111 29 F HN 0.268 nan 8.300 nan 0.000 0.590 30 N N 1.004 119.962 118.700 0.431 0.000 2.462 30 N HA 0.262 5.096 4.740 0.157 0.000 0.242 30 N C 0.987 176.401 175.510 -0.160 0.000 1.010 30 N CA 0.289 53.432 53.050 0.156 0.000 0.939 30 N CB 1.492 40.050 38.487 0.118 0.000 1.127 30 N HN 0.113 nan 8.380 nan 0.000 0.509 31 A N 4.469 126.876 122.820 -0.688 0.000 2.019 31 A HA -0.125 4.289 4.320 0.157 0.000 0.219 31 A C 1.963 179.178 177.584 -0.615 0.000 1.164 31 A CA 1.289 52.446 52.037 -1.467 0.000 0.644 31 A CB -0.037 18.213 19.000 -1.250 0.000 0.805 31 A HN 0.713 nan 8.150 nan 0.000 0.449 32 K N -0.934 119.286 120.400 -0.300 0.000 2.076 32 K HA -0.069 4.345 4.320 0.157 0.000 0.204 32 K C 2.027 178.615 176.600 -0.019 0.000 1.051 32 K CA 1.754 57.948 56.287 -0.155 0.000 0.949 32 K CB -0.153 32.291 32.500 -0.093 0.000 0.726 32 K HN 0.686 nan 8.250 nan 0.000 0.443 33 T N -1.572 113.016 114.554 0.057 0.000 2.990 33 T HA 0.077 4.521 4.350 0.157 0.000 0.249 33 T C 0.389 175.241 174.700 0.253 0.000 1.039 33 T CA -0.260 61.949 62.100 0.181 0.000 1.036 33 T CB 0.136 69.066 68.868 0.103 0.000 0.994 33 T HN -0.141 nan 8.240 nan 0.000 0.489 34 D N 2.219 122.754 120.400 0.226 0.000 2.225 34 D HA 0.619 5.353 4.640 0.157 0.000 0.249 34 D C 0.044 176.540 176.300 0.326 0.000 1.052 34 D CA -0.360 53.775 54.000 0.225 0.000 0.909 34 D CB 1.481 42.443 40.800 0.270 0.000 1.186 34 D HN 0.462 nan 8.370 nan 0.000 0.431 35 A N 1.422 124.294 122.820 0.087 0.000 2.483 35 A HA 0.238 4.652 4.320 0.157 0.000 0.238 35 A C -0.144 177.565 177.584 0.209 0.000 1.070 35 A CA -0.259 51.811 52.037 0.056 0.000 0.770 35 A CB 0.145 19.068 19.000 -0.128 0.000 1.008 35 A HN 0.480 nan 8.150 nan 0.000 0.497 36 L N 2.344 123.726 121.223 0.266 0.000 2.292 36 L HA 0.469 4.903 4.340 0.157 0.000 0.284 36 L C 0.361 177.282 176.870 0.086 0.000 1.065 36 L CA 0.267 55.208 54.840 0.168 0.000 0.806 36 L CB 0.727 42.904 42.059 0.198 0.000 1.175 36 L HN 0.725 nan 8.230 nan 0.000 0.431 37 L N 2.734 123.977 121.223 0.033 0.000 2.653 37 L HA 0.427 4.860 4.340 0.157 0.000 0.230 37 L C 0.173 177.074 176.870 0.052 0.000 1.055 37 L CA 0.015 54.867 54.840 0.020 0.000 0.880 37 L CB 0.343 42.386 42.059 -0.027 0.000 1.195 37 L HN 0.613 nan 8.230 nan 0.000 0.492 38 E N 0.252 120.498 120.200 0.077 0.000 2.366 38 E HA 0.569 5.013 4.350 0.157 0.000 0.278 38 E C -1.438 175.253 176.600 0.153 0.000 0.923 38 E CA -0.450 56.044 56.400 0.157 0.000 0.761 38 E CB 3.652 33.444 29.700 0.155 0.000 1.231 38 E HN -0.058 nan 8.360 nan 0.000 0.443 39 I N 1.186 121.887 120.570 0.218 0.000 2.722 39 I HA 0.678 4.942 4.170 0.157 0.000 0.292 39 I C -1.857 174.418 176.117 0.263 0.000 1.267 39 I CA -0.433 60.985 61.300 0.196 0.000 1.036 39 I CB 1.539 39.623 38.000 0.141 0.000 1.281 39 I HN 0.705 nan 8.210 nan 0.000 0.423 40 A N 5.343 128.283 122.820 0.200 0.000 2.454 40 A HA 1.003 5.417 4.320 0.157 0.000 0.302 40 A C -1.457 176.226 177.584 0.165 0.000 1.079 40 A CA -0.323 51.829 52.037 0.191 0.000 0.731 40 A CB 1.892 20.985 19.000 0.156 0.000 1.299 40 A HN 1.032 nan 8.150 nan 0.000 0.413 41 A N 1.015 123.934 122.820 0.164 0.000 2.455 41 A HA 0.750 5.164 4.320 0.157 0.000 0.300 41 A C -1.226 176.438 177.584 0.132 0.000 1.040 41 A CA -0.259 51.875 52.037 0.162 0.000 0.697 41 A CB 0.884 20.016 19.000 0.221 0.000 1.265 41 A HN 0.774 nan 8.150 nan 0.000 0.407 42 I N 2.687 123.322 120.570 0.108 0.000 2.468 42 I HA 0.317 4.581 4.170 0.157 0.000 0.285 42 I C 0.556 176.708 176.117 0.059 0.000 1.039 42 I CA -0.489 60.861 61.300 0.083 0.000 1.074 42 I CB 2.377 40.415 38.000 0.064 0.000 1.228 42 I HN 0.811 nan 8.210 nan 0.000 0.436 43 T N 4.830 119.423 114.554 0.067 0.000 2.868 43 T HA 0.688 5.132 4.350 0.157 0.000 0.292 43 T C -0.232 174.459 174.700 -0.015 0.000 1.028 43 T CA -0.541 61.559 62.100 0.000 0.000 1.059 43 T CB 1.309 70.254 68.868 0.129 0.000 0.991 43 T HN 0.343 nan 8.240 nan 0.000 0.531 44 L N 1.114 122.269 121.223 -0.114 0.000 2.323 44 L HA 0.729 5.163 4.340 0.157 0.000 0.265 44 L C -0.009 176.880 176.870 0.032 0.000 1.012 44 L CA -1.303 53.536 54.840 -0.002 0.000 0.820 44 L CB 2.074 44.166 42.059 0.055 0.000 1.334 44 L HN 0.886 nan 8.230 nan 0.000 0.427 45 K N 1.002 121.460 120.400 0.097 0.000 2.512 45 K HA 0.719 5.133 4.320 0.157 0.000 0.263 45 K C -1.540 175.137 176.600 0.128 0.000 0.966 45 K CA -0.888 55.474 56.287 0.125 0.000 0.851 45 K CB 2.715 35.290 32.500 0.126 0.000 1.395 45 K HN 0.452 nan 8.250 nan 0.000 0.440 46 M N 2.462 122.135 119.600 0.122 0.000 2.436 46 M HA 0.186 4.760 4.480 0.157 0.000 0.331 46 M C -0.764 175.601 176.300 0.109 0.000 1.135 46 M CA -0.730 54.638 55.300 0.114 0.000 0.987 46 M CB 1.833 34.477 32.600 0.074 0.000 1.687 46 M HN 0.879 nan 8.290 nan 0.000 0.445 47 D N 0.756 121.236 120.400 0.134 0.000 2.440 47 D HA 0.004 4.738 4.640 0.157 0.000 0.269 47 D C 0.641 176.991 176.300 0.083 0.000 1.249 47 D CA -0.222 53.852 54.000 0.124 0.000 1.055 47 D CB 0.349 41.253 40.800 0.174 0.000 1.104 47 D HN 0.722 nan 8.370 nan 0.000 0.561 48 E N -1.419 118.828 120.200 0.079 0.000 2.204 48 E HA -0.227 4.216 4.350 0.157 0.000 0.195 48 E C 1.325 177.934 176.600 0.016 0.000 0.990 48 E CA 0.880 57.308 56.400 0.047 0.000 0.821 48 E CB 0.089 29.819 29.700 0.051 0.000 0.750 48 E HN 0.312 nan 8.360 nan 0.000 0.477 49 Q N -0.961 118.856 119.800 0.028 0.000 2.403 49 Q HA 0.176 4.610 4.340 0.157 0.000 0.203 49 Q C 0.734 176.525 176.000 -0.349 0.000 0.932 49 Q CA 0.717 56.470 55.803 -0.083 0.000 0.945 49 Q CB 0.986 29.768 28.738 0.073 0.000 1.045 49 Q HN 0.412 nan 8.270 nan 0.000 0.511 50 G N -0.822 107.852 108.800 -0.210 0.000 2.136 50 G HA2 -0.240 3.814 3.960 0.157 0.000 0.242 50 G HA3 -0.240 3.814 3.960 0.157 0.000 0.242 50 G C -0.582 174.141 174.900 -0.296 0.000 0.989 50 G CA -0.297 44.659 45.100 -0.241 0.000 0.682 50 G HN 0.294 nan 8.290 nan 0.000 0.522 51 W N -0.817 120.512 121.300 0.048 0.000 2.316 51 W HA 0.687 5.440 4.660 0.155 0.000 0.321 51 W C 0.410 176.950 176.519 0.036 0.000 1.203 51 W CA -1.241 56.126 57.345 0.037 0.000 1.214 51 W CB 0.964 30.445 29.460 0.035 0.000 1.169 51 W HN 0.186 nan 8.180 nan 0.000 0.561 52 L N 6.047 127.447 121.223 0.294 0.000 2.289 52 L HA 0.604 5.038 4.340 0.157 0.000 0.285 52 L C -0.100 176.870 176.870 0.168 0.000 1.049 52 L CA -0.615 54.336 54.840 0.184 0.000 0.804 52 L CB 0.441 42.579 42.059 0.131 0.000 1.195 52 L HN 0.519 nan 8.230 nan 0.000 0.428 53 M N 3.638 123.326 119.600 0.147 0.000 2.622 53 M HA 0.685 5.259 4.480 0.157 0.000 0.276 53 M C -2.799 173.566 176.300 0.109 0.000 1.265 53 M CA -1.964 53.407 55.300 0.118 0.000 0.850 53 M CB 1.665 34.326 32.600 0.102 0.000 1.720 53 M HN 0.170 nan 8.290 nan 0.000 0.465 54 P HA 0.191 nan 4.420 nan 0.000 0.269 54 P C -1.074 176.272 177.300 0.077 0.000 1.215 54 P CA 0.319 63.467 63.100 0.080 0.000 0.780 54 P CB 0.719 32.457 31.700 0.065 0.000 0.898 55 D N 0.196 120.642 120.400 0.076 0.000 3.051 55 D HA 0.095 4.829 4.640 0.157 0.000 0.216 55 D C -0.317 176.030 176.300 0.079 0.000 1.454 55 D CA 0.764 54.814 54.000 0.084 0.000 1.400 55 D CB -0.014 40.849 40.800 0.104 0.000 0.975 55 D HN 0.184 nan 8.370 nan 0.000 0.212 56 T N 0.234 114.842 114.554 0.090 0.000 2.875 56 T HA 0.612 5.056 4.350 0.157 0.000 0.284 56 T C -0.547 174.202 174.700 0.082 0.000 0.995 56 T CA -0.267 61.884 62.100 0.085 0.000 1.060 56 T CB 1.542 70.468 68.868 0.097 0.000 0.967 56 T HN 0.022 nan 8.240 nan 0.000 0.476 57 T N 3.853 118.449 114.554 0.070 0.000 2.824 57 T HA 0.646 5.090 4.350 0.157 0.000 0.282 57 T C -0.593 174.135 174.700 0.047 0.000 0.993 57 T CA -0.576 61.572 62.100 0.079 0.000 0.967 57 T CB 0.545 69.466 68.868 0.089 0.000 0.960 57 T HN 0.325 nan 8.240 nan 0.000 0.441 58 L N 3.755 125.000 121.223 0.037 0.000 2.354 58 L HA 0.759 5.193 4.340 0.157 0.000 0.264 58 L C -0.752 176.027 176.870 -0.153 0.000 1.008 58 L CA -1.205 53.545 54.840 -0.150 0.000 0.819 58 L CB 2.119 44.182 42.059 0.007 0.000 1.339 58 L HN 0.874 nan 8.230 nan 0.000 0.420 59 H N -0.358 118.394 119.070 -0.529 0.000 3.085 59 H HA 0.725 5.391 4.556 0.183 0.000 0.356 59 H C -1.821 173.047 175.328 -0.765 0.000 1.178 59 H CA -0.881 54.925 56.048 -0.404 0.000 1.214 59 H CB 1.272 30.911 29.762 -0.204 0.000 1.881 59 H HN 0.282 nan 8.280 nan 0.000 0.538 60 F N 0.635 120.663 119.950 0.129 0.000 2.608 60 F HA 0.332 4.870 4.527 0.019 0.000 0.309 60 F C -0.599 175.319 175.800 0.197 0.000 1.103 60 F CA -0.901 57.148 58.000 0.081 0.000 0.954 60 F CB 1.989 41.017 39.000 0.048 0.000 1.267 60 F HN 0.585 nan 8.300 nan 0.000 0.444 61 H N 1.876 121.092 119.070 0.243 0.000 2.580 61 H HA 0.580 5.233 4.556 0.161 0.000 0.322 61 H C -0.560 174.858 175.328 0.150 0.000 1.082 61 H CA -0.635 55.508 56.048 0.158 0.000 1.383 61 H CB 1.457 31.284 29.762 0.108 0.000 1.450 61 H HN 0.278 nan 8.280 nan 0.000 0.505 62 V N 3.153 123.197 119.914 0.216 0.000 2.459 62 V HA 0.121 4.335 4.120 0.157 0.000 0.295 62 V C 0.473 176.621 176.094 0.091 0.000 1.029 62 V CA -1.014 61.367 62.300 0.135 0.000 0.874 62 V CB 1.846 33.733 31.823 0.107 0.000 0.985 62 V HN 0.693 nan 8.190 nan 0.000 0.438 63 E N 6.570 126.817 120.200 0.078 0.000 2.338 63 E HA 0.296 4.740 4.350 0.157 0.000 0.272 63 E C -2.515 174.112 176.600 0.044 0.000 1.029 63 E CA -1.496 54.935 56.400 0.051 0.000 0.872 63 E CB 0.995 30.724 29.700 0.048 0.000 1.015 63 E HN 0.416 nan 8.360 nan 0.000 0.417 64 P HA 0.011 nan 4.420 nan 0.000 0.263 64 P C -0.741 176.515 177.300 -0.073 0.000 1.195 64 P CA 0.109 63.159 63.100 -0.083 0.000 0.762 64 P CB -0.079 31.532 31.700 -0.148 0.000 0.799 65 F N 2.342 122.300 119.950 0.013 0.000 2.545 65 F HA 0.174 4.791 4.527 0.151 0.000 0.348 65 F C 0.069 175.871 175.800 0.004 0.000 1.163 65 F CA -1.152 56.852 58.000 0.007 0.000 1.331 65 F CB -0.424 38.580 39.000 0.006 0.000 1.138 65 F HN 0.014 nan 8.300 nan 0.000 0.602 66 V N 3.703 123.753 119.914 0.227 0.000 2.458 66 V HA 0.328 4.542 4.120 0.157 0.000 0.287 66 V C 1.090 177.287 176.094 0.170 0.000 1.009 66 V CA 1.106 63.476 62.300 0.117 0.000 1.091 66 V CB -0.180 31.705 31.823 0.102 0.000 0.960 66 V HN 1.384 nan 8.190 nan 0.000 0.476 67 G N 3.797 112.604 108.800 0.012 0.000 2.176 67 G HA2 -0.089 3.965 3.960 0.157 0.000 0.232 67 G HA3 -0.089 3.965 3.960 0.157 0.000 0.232 67 G C 0.398 175.240 174.900 -0.097 0.000 0.986 67 G CA 0.080 45.198 45.100 0.029 0.000 0.643 67 G HN 1.461 nan 8.290 nan 0.000 0.522 68 A N 0.007 122.495 122.820 -0.554 0.000 2.445 68 A HA 0.574 4.988 4.320 0.157 0.000 0.242 68 A C 0.503 177.876 177.584 -0.351 0.000 1.075 68 A CA 0.109 51.580 52.037 -0.942 0.000 0.777 68 A CB 0.248 18.284 19.000 -1.605 0.000 1.013 68 A HN 0.365 nan 8.150 nan 0.000 0.493 69 N N 0.022 118.607 118.700 -0.192 0.000 2.509 69 N HA 0.567 5.401 4.740 0.157 0.000 0.287 69 N C -1.226 174.229 175.510 -0.092 0.000 1.121 69 N CA -0.089 52.907 53.050 -0.090 0.000 0.977 69 N CB 1.274 39.753 38.487 -0.012 0.000 1.167 69 N HN 0.469 nan 8.380 nan 0.000 0.476 70 L N 2.000 123.180 121.223 -0.071 0.000 2.406 70 L HA 0.248 4.682 4.340 0.157 0.000 0.270 70 L C -0.232 176.612 176.870 -0.042 0.000 0.982 70 L CA -0.707 54.096 54.840 -0.062 0.000 0.843 70 L CB 1.722 43.737 42.059 -0.075 0.000 1.225 70 L HN 0.140 nan 8.230 nan 0.000 0.412 71 Q N 3.934 123.709 119.800 -0.042 0.000 2.293 71 Q HA 0.189 4.623 4.340 0.157 0.000 0.263 71 Q C -1.658 174.317 176.000 -0.041 0.000 1.002 71 Q CA -1.722 54.058 55.803 -0.038 0.000 0.910 71 Q CB 1.411 30.113 28.738 -0.059 0.000 1.185 71 Q HN 0.288 nan 8.270 nan 0.000 0.401 72 P HA -0.217 nan 4.420 nan 0.000 0.215 72 P C 1.106 178.395 177.300 -0.018 0.000 1.157 72 P CA 1.094 64.182 63.100 -0.021 0.000 0.874 72 P CB 0.354 32.048 31.700 -0.010 0.000 0.790 73 E N -0.150 120.042 120.200 -0.013 0.000 2.160 73 E HA -0.193 4.251 4.350 0.157 0.000 0.195 73 E C 1.795 178.386 176.600 -0.016 0.000 0.991 73 E CA 1.527 57.927 56.400 -0.001 0.000 0.810 73 E CB -0.451 29.254 29.700 0.009 0.000 0.742 73 E HN 0.094 nan 8.360 nan 0.000 0.466 74 A N 0.909 123.684 122.820 -0.075 0.000 1.897 74 A HA -0.055 4.359 4.320 0.157 0.000 0.215 74 A C 2.420 179.988 177.584 -0.027 0.000 1.181 74 A CA 0.831 52.804 52.037 -0.107 0.000 0.620 74 A CB -0.520 18.362 19.000 -0.196 0.000 0.821 74 A HN 0.275 nan 8.150 nan 0.000 0.443 75 L N -0.745 120.454 121.223 -0.040 0.000 2.093 75 L HA -0.154 4.280 4.340 0.157 0.000 0.208 75 L C 3.020 179.863 176.870 -0.045 0.000 1.085 75 L CA 1.040 55.853 54.840 -0.045 0.000 0.755 75 L CB -0.595 41.436 42.059 -0.046 0.000 0.904 75 L HN 0.424 nan 8.230 nan 0.000 0.435 76 A N -0.362 122.446 122.820 -0.020 0.000 2.015 76 A HA -0.230 4.184 4.320 0.157 0.000 0.219 76 A C 2.115 179.679 177.584 -0.032 0.000 1.163 76 A CA 1.240 53.266 52.037 -0.019 0.000 0.646 76 A CB -0.603 18.402 19.000 0.007 0.000 0.806 76 A HN 0.414 nan 8.150 nan 0.000 0.448 77 F N 2.435 122.288 119.950 -0.163 0.000 2.118 77 F HA -0.127 4.493 4.527 0.155 0.000 0.293 77 F C 1.914 177.424 175.800 -0.484 0.000 1.102 77 F CA 1.903 59.760 58.000 -0.240 0.000 1.247 77 F CB -0.246 38.631 39.000 -0.205 0.000 1.017 77 F HN 0.412 nan 8.300 nan 0.000 0.475 78 N N -0.244 118.215 118.700 -0.401 0.000 2.422 78 N HA 0.147 4.981 4.740 0.157 0.000 0.181 78 N C 1.468 176.788 175.510 -0.315 0.000 1.080 78 N CA 0.955 53.663 53.050 -0.570 0.000 0.893 78 N CB -0.269 38.132 38.487 -0.144 0.000 0.973 78 N HN 0.453 nan 8.380 nan 0.000 0.456 79 G N -0.087 108.584 108.800 -0.215 0.000 2.159 79 G HA2 -0.278 3.776 3.960 0.157 0.000 0.256 79 G HA3 -0.278 3.776 3.960 0.157 0.000 0.256 79 G C -0.147 174.701 174.900 -0.087 0.000 0.977 79 G CA 0.284 45.313 45.100 -0.118 0.000 0.652 79 G HN 0.407 nan 8.290 nan 0.000 0.531 80 I N 1.097 121.611 120.570 -0.093 0.000 2.529 80 I HA 0.334 4.598 4.170 0.157 0.000 0.284 80 I C -0.095 175.975 176.117 -0.078 0.000 1.082 80 I CA -0.256 60.986 61.300 -0.096 0.000 1.406 80 I CB 1.152 39.089 38.000 -0.106 0.000 1.405 80 I HN 0.060 nan 8.210 nan 0.000 0.548 81 D N 8.624 128.979 120.400 -0.075 0.000 2.464 81 D HA 0.303 5.037 4.640 0.157 0.000 0.243 81 D C -1.926 174.341 176.300 -0.054 0.000 1.104 81 D CA -2.289 51.677 54.000 -0.056 0.000 0.883 81 D CB 1.573 42.348 40.800 -0.042 0.000 1.050 81 D HN 0.125 nan 8.370 nan 0.000 0.524 82 P HA 0.017 nan 4.420 nan 0.000 0.230 82 P C 0.381 177.664 177.300 -0.028 0.000 1.158 82 P CA 0.731 63.804 63.100 -0.045 0.000 0.769 82 P CB 0.226 31.897 31.700 -0.049 0.000 0.807 83 N N -1.045 117.639 118.700 -0.028 0.000 2.412 83 N HA -0.043 4.791 4.740 0.157 0.000 0.184 83 N C 0.337 175.841 175.510 -0.011 0.000 1.101 83 N CA -0.025 53.014 53.050 -0.019 0.000 0.881 83 N CB -0.180 38.295 38.487 -0.021 0.000 0.969 83 N HN 0.032 nan 8.380 nan 0.000 0.459 84 D N 1.354 121.747 120.400 -0.011 0.000 2.338 84 D HA 0.031 4.765 4.640 0.157 0.000 0.255 84 D C -1.495 174.812 176.300 0.012 0.000 1.237 84 D CA -2.160 51.839 54.000 -0.002 0.000 0.883 84 D CB 1.122 41.919 40.800 -0.006 0.000 1.087 84 D HN 0.148 nan 8.370 nan 0.000 0.485 85 P HA -0.051 nan 4.420 nan 0.000 0.230 85 P C 0.231 177.550 177.300 0.032 0.000 1.158 85 P CA 0.485 63.598 63.100 0.021 0.000 0.769 85 P CB 0.534 32.242 31.700 0.014 0.000 0.807 86 D N 0.060 120.480 120.400 0.033 0.000 2.328 86 D HA 0.002 4.735 4.640 0.157 0.000 0.226 86 D C 1.925 178.269 176.300 0.074 0.000 1.066 86 D CA 0.216 54.241 54.000 0.043 0.000 0.861 86 D CB -0.082 40.736 40.800 0.031 0.000 0.912 86 D HN 0.423 nan 8.370 nan 0.000 0.521 87 R N 0.197 120.754 120.500 0.095 0.000 2.299 87 R HA 0.111 4.545 4.340 0.157 0.000 0.197 87 R C 1.241 177.703 176.300 0.270 0.000 0.971 87 R CA 0.713 56.931 56.100 0.196 0.000 1.030 87 R CB -0.365 30.005 30.300 0.117 0.000 0.932 87 R HN -0.082 nan 8.270 nan 0.000 0.477 88 G N 1.105 109.992 108.800 0.144 0.000 2.323 88 G HA2 -0.306 3.748 3.960 0.157 0.000 0.292 88 G HA3 -0.306 3.748 3.960 0.157 0.000 0.292 88 G C 0.251 175.239 174.900 0.145 0.000 1.040 88 G CA 0.228 45.394 45.100 0.110 0.000 0.942 88 G HN 0.736 nan 8.290 nan 0.000 0.506 89 A N -1.146 121.769 122.820 0.159 0.000 2.425 89 A HA 0.803 5.217 4.320 0.157 0.000 0.242 89 A C 0.936 178.597 177.584 0.128 0.000 1.077 89 A CA 0.466 52.605 52.037 0.170 0.000 0.781 89 A CB 0.882 19.956 19.000 0.124 0.000 1.020 89 A HN 2.014 nan 8.150 nan 0.000 0.494 90 V N -0.543 119.452 119.914 0.135 0.000 3.155 90 V HA 0.849 5.063 4.120 0.157 0.000 0.313 90 V C 0.301 176.428 176.094 0.054 0.000 1.162 90 V CA -0.228 62.124 62.300 0.087 0.000 1.048 90 V CB 1.143 33.023 31.823 0.094 0.000 1.092 90 V HN 1.427 nan 8.190 nan 0.000 0.447 91 S N 0.581 116.301 115.700 0.032 0.000 2.593 91 S HA 0.416 4.980 4.470 0.157 0.000 0.269 91 S C 1.362 175.962 174.600 0.001 0.000 1.334 91 S CA 0.166 58.389 58.200 0.037 0.000 1.015 91 S CB 0.798 64.028 63.200 0.050 0.000 0.912 91 S HN 1.813 nan 8.310 nan 0.000 0.541 92 G N 0.357 109.170 108.800 0.021 0.000 2.442 92 G HA2 -0.223 3.831 3.960 0.157 0.000 0.219 92 G HA3 -0.223 3.831 3.960 0.157 0.000 0.219 92 G C 1.093 175.932 174.900 -0.102 0.000 1.141 92 G CA 0.968 46.043 45.100 -0.042 0.000 0.763 92 G HN 0.884 nan 8.290 nan 0.000 0.554 93 Y N 1.449 121.671 120.300 -0.130 0.000 2.114 93 Y HA -0.223 4.402 4.550 0.126 0.000 0.282 93 Y C 2.822 178.624 175.900 -0.163 0.000 1.165 93 Y CA 2.431 60.450 58.100 -0.135 0.000 1.148 93 Y CB -0.074 38.327 38.460 -0.098 0.000 0.972 93 Y HN 0.316 nan 8.280 nan 0.000 0.504 94 E N 0.571 120.821 120.200 0.084 0.000 2.077 94 E HA -0.175 4.269 4.350 0.157 0.000 0.193 94 E C 2.173 178.563 176.600 -0.350 0.000 0.989 94 E CA 1.592 57.969 56.400 -0.037 0.000 0.800 94 E CB -0.657 29.037 29.700 -0.009 0.000 0.746 94 E HN 0.508 nan 8.360 nan 0.000 0.452 95 A N 0.888 123.369 122.820 -0.566 0.000 1.858 95 A HA -0.123 4.291 4.320 0.157 0.000 0.216 95 A C 2.295 179.409 177.584 -0.782 0.000 1.190 95 A CA 1.524 52.848 52.037 -1.190 0.000 0.617 95 A CB -0.772 17.673 19.000 -0.926 0.000 0.827 95 A HN 0.352 nan 8.150 nan 0.000 0.443 96 L N -1.121 119.754 121.223 -0.580 0.000 2.093 96 L HA -0.178 4.256 4.340 0.157 0.000 0.208 96 L C 2.512 178.903 176.870 -0.797 0.000 1.085 96 L CA 2.359 56.767 54.840 -0.721 0.000 0.755 96 L CB -1.440 40.136 42.059 -0.804 0.000 0.904 96 L HN 0.696 nan 8.230 nan 0.000 0.435 97 H N 0.169 118.815 119.070 -0.707 0.000 2.352 97 H HA -0.219 4.419 4.556 0.137 0.000 0.299 97 H C 2.303 177.489 175.328 -0.237 0.000 1.097 97 H CA 2.157 57.894 56.048 -0.518 0.000 1.311 97 H CB 0.240 29.655 29.762 -0.578 0.000 1.377 97 H HN 0.305 nan 8.280 nan 0.000 0.504 98 E N -0.202 119.937 120.200 -0.103 0.000 2.072 98 E HA -0.116 4.328 4.350 0.157 0.000 0.191 98 E C 2.179 178.817 176.600 0.064 0.000 0.985 98 E CA 1.133 57.553 56.400 0.033 0.000 0.801 98 E CB 0.013 29.792 29.700 0.132 0.000 0.750 98 E HN 0.559 nan 8.360 nan 0.000 0.452 99 I N 0.222 120.810 120.570 0.030 0.000 2.179 99 I HA -0.268 3.996 4.170 0.157 0.000 0.242 99 I C 2.065 178.365 176.117 0.305 0.000 1.088 99 I CA 1.136 62.546 61.300 0.183 0.000 1.357 99 I CB -0.320 37.788 38.000 0.179 0.000 1.051 99 I HN 0.185 nan 8.210 nan 0.000 0.409 100 F N 0.988 120.932 119.950 -0.009 0.000 2.134 100 F HA -0.257 4.375 4.527 0.175 0.000 0.299 100 F C 2.735 178.473 175.800 -0.103 0.000 1.097 100 F CA 0.844 58.816 58.000 -0.045 0.000 1.264 100 F CB -0.252 38.673 39.000 -0.124 0.000 1.001 100 F HN 0.041 nan 8.300 nan 0.000 0.479 101 K N 0.862 121.288 120.400 0.043 0.000 2.032 101 K HA -0.169 4.245 4.320 0.157 0.000 0.209 101 K C 1.889 178.503 176.600 0.024 0.000 1.048 101 K CA 1.535 57.809 56.287 -0.021 0.000 0.927 101 K CB -0.283 32.189 32.500 -0.046 0.000 0.712 101 K HN 0.052 nan 8.250 nan 0.000 0.441 102 V N 0.800 120.757 119.914 0.072 0.000 2.407 102 V HA -0.209 4.005 4.120 0.157 0.000 0.248 102 V C 2.328 178.465 176.094 0.072 0.000 1.055 102 V CA 1.403 63.752 62.300 0.082 0.000 1.049 102 V CB -0.055 31.841 31.823 0.122 0.000 0.662 102 V HN 0.176 nan 8.190 nan 0.000 0.455 103 V N -0.141 119.828 119.914 0.091 0.000 2.307 103 V HA -0.222 3.992 4.120 0.157 0.000 0.245 103 V C 2.590 178.592 176.094 -0.152 0.000 1.045 103 V CA 1.948 64.271 62.300 0.039 0.000 1.024 103 V CB -0.739 31.095 31.823 0.017 0.000 0.651 103 V HN 0.466 nan 8.190 nan 0.000 0.449 104 R N 0.180 120.600 120.500 -0.133 0.000 2.105 104 R HA -0.226 4.208 4.340 0.157 0.000 0.239 104 R C 2.424 178.616 176.300 -0.180 0.000 1.135 104 R CA 1.798 57.793 56.100 -0.174 0.000 0.967 104 R CB -0.410 29.817 30.300 -0.122 0.000 0.861 104 R HN 0.489 nan 8.270 nan 0.000 0.442 105 K N 0.408 120.735 120.400 -0.121 0.000 2.057 105 K HA -0.112 4.302 4.320 0.157 0.000 0.206 105 K C 2.097 178.600 176.600 -0.161 0.000 1.050 105 K CA 1.613 57.839 56.287 -0.101 0.000 0.935 105 K CB -0.242 32.235 32.500 -0.038 0.000 0.715 105 K HN 0.235 nan 8.250 nan 0.000 0.439 106 G N 1.571 110.234 108.800 -0.229 0.000 2.418 106 G HA2 -0.211 3.843 3.960 0.157 0.000 0.217 106 G HA3 -0.211 3.843 3.960 0.157 0.000 0.217 106 G C 1.543 175.967 174.900 -0.792 0.000 1.158 106 G CA 0.847 45.719 45.100 -0.381 0.000 0.771 106 G HN 0.262 nan 8.290 nan 0.000 0.545 107 I N 0.504 120.494 120.570 -0.966 0.000 2.163 107 I HA -0.207 4.057 4.170 0.157 0.000 0.243 107 I C 2.728 178.647 176.117 -0.330 0.000 1.085 107 I CA 1.710 62.589 61.300 -0.703 0.000 1.347 107 I CB -0.185 37.538 38.000 -0.463 0.000 1.044 107 I HN 0.180 nan 8.210 nan 0.000 0.408 108 K N 1.226 121.480 120.400 -0.244 0.000 2.002 108 K HA -0.198 4.216 4.320 0.157 0.000 0.209 108 K C 2.218 178.754 176.600 -0.105 0.000 1.048 108 K CA 1.617 57.820 56.287 -0.140 0.000 0.930 108 K CB -0.185 32.251 32.500 -0.108 0.000 0.714 108 K HN 0.279 nan 8.250 nan 0.000 0.438 109 A N 0.737 123.492 122.820 -0.107 0.000 1.940 109 A HA -0.165 4.249 4.320 0.157 0.000 0.219 109 A C 2.046 179.615 177.584 -0.026 0.000 1.176 109 A CA 2.291 54.297 52.037 -0.051 0.000 0.631 109 A CB -0.612 18.370 19.000 -0.030 0.000 0.814 109 A HN 0.576 nan 8.150 nan 0.000 0.446 110 S N -2.462 113.213 115.700 -0.041 0.000 2.524 110 S HA 0.391 4.955 4.470 0.157 0.000 0.216 110 S C 1.358 175.969 174.600 0.019 0.000 0.987 110 S CA 1.055 59.273 58.200 0.030 0.000 0.909 110 S CB -0.134 63.140 63.200 0.123 0.000 0.781 110 S HN 1.963 nan 8.310 nan 0.000 0.521 111 G N 0.465 109.251 108.800 -0.024 0.000 2.147 111 G HA2 -0.246 3.808 3.960 0.157 0.000 0.244 111 G HA3 -0.246 3.808 3.960 0.157 0.000 0.244 111 G C 0.227 175.119 174.900 -0.013 0.000 1.005 111 G CA -0.081 45.007 45.100 -0.019 0.000 0.713 111 G HN 0.623 nan 8.290 nan 0.000 0.515 112 C N -0.253 119.035 119.300 -0.020 0.000 2.480 112 C HA 0.581 5.134 4.460 0.157 0.000 0.344 112 C C 1.738 176.704 174.990 -0.041 0.000 1.380 112 C CA 0.384 59.406 59.018 0.006 0.000 2.386 112 C CB 1.161 28.951 27.740 0.084 0.000 2.210 112 C HN 0.788 nan 8.230 nan 0.000 0.640 113 N N -0.300 118.379 118.700 -0.036 0.000 2.257 113 N HA 0.169 5.003 4.740 0.157 0.000 0.200 113 N C 0.009 175.494 175.510 -0.042 0.000 1.163 113 N CA -0.092 52.923 53.050 -0.058 0.000 0.891 113 N CB 0.334 38.776 38.487 -0.075 0.000 1.067 113 N HN 0.670 nan 8.380 nan 0.000 0.497 114 R N -0.460 120.055 120.500 0.025 0.000 2.634 114 R HA 0.682 5.116 4.340 0.157 0.000 0.263 114 R C -1.818 174.561 176.300 0.131 0.000 1.060 114 R CA -0.654 55.488 56.100 0.070 0.000 0.898 114 R CB 1.543 31.961 30.300 0.197 0.000 1.253 114 R HN 0.131 nan 8.270 nan 0.000 0.461 115 A N 3.570 126.337 122.820 -0.089 0.000 2.302 115 A HA 0.629 5.043 4.320 0.157 0.000 0.285 115 A C -0.680 176.739 177.584 -0.274 0.000 1.105 115 A CA -0.561 51.336 52.037 -0.232 0.000 0.816 115 A CB 0.628 19.181 19.000 -0.745 0.000 1.067 115 A HN 0.673 nan 8.150 nan 0.000 0.489 116 I N 1.963 122.334 120.570 -0.331 0.000 2.545 116 I HA 0.418 4.682 4.170 0.157 0.000 0.292 116 I C -0.225 175.773 176.117 -0.199 0.000 1.040 116 I CA -0.964 60.060 61.300 -0.461 0.000 1.068 116 I CB 1.614 38.937 38.000 -1.129 0.000 1.251 116 I HN 0.868 nan 8.210 nan 0.000 0.424 117 M N 7.897 127.510 119.600 0.022 0.000 2.200 117 M HA 0.336 4.910 4.480 0.157 0.000 0.355 117 M C -1.601 174.614 176.300 -0.142 0.000 1.283 117 M CA -0.111 55.238 55.300 0.081 0.000 1.124 117 M CB 0.808 33.451 32.600 0.072 0.000 1.625 117 M HN 0.398 nan 8.290 nan 0.000 0.463 118 V N 5.587 125.408 119.914 -0.155 0.000 2.370 118 V HA 0.875 5.089 4.120 0.157 0.000 0.283 118 V C -0.143 175.886 176.094 -0.108 0.000 1.023 118 V CA -0.381 61.771 62.300 -0.247 0.000 0.857 118 V CB 0.664 32.150 31.823 -0.562 0.000 0.985 118 V HN 0.990 nan 8.190 nan 0.000 0.443 119 A N 3.343 126.138 122.820 -0.042 0.000 2.612 119 A HA 0.684 5.097 4.320 0.157 0.000 0.293 119 A C -1.440 176.197 177.584 0.088 0.000 1.075 119 A CA -0.709 51.359 52.037 0.050 0.000 0.680 119 A CB 1.216 20.263 19.000 0.078 0.000 1.279 119 A HN 0.888 nan 8.150 nan 0.000 0.411 120 H N 1.968 121.074 119.070 0.060 0.000 2.723 120 H HA 0.424 5.074 4.556 0.156 0.000 0.294 120 H C 0.108 175.479 175.328 0.072 0.000 1.079 120 H CA 0.752 56.835 56.048 0.059 0.000 1.411 120 H CB 0.185 29.983 29.762 0.060 0.000 1.439 120 H HN 0.625 nan 8.280 nan 0.000 0.474 121 N N 3.228 121.841 118.700 -0.144 0.000 2.708 121 N HA -0.197 4.637 4.740 0.157 0.000 0.255 121 N C 0.746 176.312 175.510 0.093 0.000 1.046 121 N CA 0.706 53.745 53.050 -0.019 0.000 0.715 121 N CB -1.095 37.409 38.487 0.029 0.000 0.895 121 N HN 0.789 nan 8.380 nan 0.000 0.545 122 A N 0.529 123.382 122.820 0.054 0.000 2.024 122 A HA -0.226 4.188 4.320 0.157 0.000 0.220 122 A C 2.075 179.744 177.584 0.142 0.000 1.164 122 A CA 1.825 53.916 52.037 0.089 0.000 0.643 122 A CB -0.318 18.696 19.000 0.023 0.000 0.806 122 A HN 0.717 nan 8.150 nan 0.000 0.451 123 N N -1.250 117.526 118.700 0.127 0.000 2.104 123 N HA -0.222 4.612 4.740 0.157 0.000 0.190 123 N C 1.711 177.375 175.510 0.257 0.000 1.024 123 N CA 1.825 54.965 53.050 0.150 0.000 0.853 123 N CB -0.285 38.270 38.487 0.113 0.000 1.008 123 N HN 0.459 nan 8.380 nan 0.000 0.424 124 F N 1.985 122.027 119.950 0.154 0.000 2.046 124 F HA -0.184 4.437 4.527 0.157 0.000 0.297 124 F C 1.741 177.723 175.800 0.304 0.000 1.123 124 F CA 2.136 60.281 58.000 0.242 0.000 1.199 124 F CB -0.598 38.522 39.000 0.198 0.000 0.972 124 F HN 0.083 nan 8.300 nan 0.000 0.474 125 D N -1.505 119.082 120.400 0.311 0.000 2.117 125 D HA -0.224 4.510 4.640 0.157 0.000 0.197 125 D C 2.304 178.658 176.300 0.090 0.000 0.987 125 D CA 1.519 55.614 54.000 0.159 0.000 0.829 125 D CB -0.468 40.435 40.800 0.171 0.000 0.961 125 D HN 0.399 nan 8.370 nan 0.000 0.460 126 H N 0.503 119.586 119.070 0.021 0.000 2.290 126 H HA -0.080 4.572 4.556 0.159 0.000 0.298 126 H C 1.911 177.216 175.328 -0.039 0.000 1.087 126 H CA 1.619 57.646 56.048 -0.036 0.000 1.291 126 H CB 0.047 29.799 29.762 -0.016 0.000 1.369 126 H HN 0.025 nan 8.280 nan 0.000 0.492 127 S N 0.004 115.764 115.700 0.100 0.000 2.374 127 S HA -0.155 4.409 4.470 0.157 0.000 0.227 127 S C 2.037 176.510 174.600 -0.212 0.000 1.037 127 S CA 1.494 59.664 58.200 -0.049 0.000 1.024 127 S CB -0.444 62.716 63.200 -0.067 0.000 0.861 127 S HN 0.310 nan 8.310 nan 0.000 0.456 128 F N 0.936 120.747 119.950 -0.232 0.000 2.163 128 F HA 0.086 4.705 4.527 0.153 0.000 0.297 128 F C 2.412 178.099 175.800 -0.189 0.000 1.094 128 F CA 0.940 58.804 58.000 -0.227 0.000 1.290 128 F CB -0.363 38.458 39.000 -0.299 0.000 1.017 128 F HN 0.140 nan 8.300 nan 0.000 0.483 129 M N -0.665 118.908 119.600 -0.045 0.000 2.086 129 M HA -0.251 4.323 4.480 0.157 0.000 0.261 129 M C 2.153 178.348 176.300 -0.175 0.000 1.067 129 M CA 1.545 56.761 55.300 -0.139 0.000 1.116 129 M CB -0.083 32.367 32.600 -0.250 0.000 1.348 129 M HN 0.084 nan 8.290 nan 0.000 0.407 130 M N -0.117 119.331 119.600 -0.253 0.000 2.117 130 M HA -0.125 4.449 4.480 0.157 0.000 0.262 130 M C 2.404 178.616 176.300 -0.146 0.000 1.065 130 M CA 1.874 57.048 55.300 -0.210 0.000 1.114 130 M CB -1.719 30.728 32.600 -0.255 0.000 1.361 130 M HN 0.415 nan 8.290 nan 0.000 0.408 131 A N 0.083 122.797 122.820 -0.177 0.000 1.930 131 A HA 0.044 4.458 4.320 0.157 0.000 0.217 131 A C 2.433 179.903 177.584 -0.190 0.000 1.175 131 A CA 1.959 53.879 52.037 -0.196 0.000 0.627 131 A CB -0.858 17.981 19.000 -0.269 0.000 0.815 131 A HN 0.475 nan 8.150 nan 0.000 0.443 132 A N -0.060 122.671 122.820 -0.150 0.000 1.933 132 A HA 0.161 4.575 4.320 0.157 0.000 0.218 132 A C 2.487 179.991 177.584 -0.134 0.000 1.175 132 A CA 2.011 53.968 52.037 -0.133 0.000 0.628 132 A CB -0.968 17.985 19.000 -0.080 0.000 0.814 132 A HN 1.030 nan 8.150 nan 0.000 0.444 133 A N -0.311 122.444 122.820 -0.109 0.000 1.902 133 A HA -0.210 4.204 4.320 0.157 0.000 0.217 133 A C 2.069 179.632 177.584 -0.035 0.000 1.181 133 A CA 1.860 53.867 52.037 -0.051 0.000 0.623 133 A CB -0.536 18.519 19.000 0.093 0.000 0.818 133 A HN 0.684 nan 8.150 nan 0.000 0.443 134 E N -0.381 119.782 120.200 -0.062 0.000 2.072 134 E HA -0.188 4.256 4.350 0.157 0.000 0.191 134 E C 2.263 178.816 176.600 -0.078 0.000 0.985 134 E CA 0.819 57.183 56.400 -0.060 0.000 0.801 134 E CB -0.135 29.518 29.700 -0.079 0.000 0.750 134 E HN 0.571 nan 8.360 nan 0.000 0.452 135 R N -0.121 120.297 120.500 -0.138 0.000 2.105 135 R HA -0.131 4.303 4.340 0.157 0.000 0.239 135 R C 2.221 178.485 176.300 -0.060 0.000 1.135 135 R CA 1.269 57.274 56.100 -0.159 0.000 0.967 135 R CB -0.243 29.876 30.300 -0.303 0.000 0.861 135 R HN 0.160 nan 8.270 nan 0.000 0.442 136 A N 0.079 122.887 122.820 -0.020 0.000 2.169 136 A HA 0.041 4.455 4.320 0.157 0.000 0.212 136 A C 0.721 178.390 177.584 0.141 0.000 1.153 136 A CA 0.371 52.468 52.037 0.101 0.000 0.756 136 A CB 0.225 19.262 19.000 0.063 0.000 0.813 136 A HN 0.212 nan 8.150 nan 0.000 0.471 137 S N -1.383 114.355 115.700 0.063 0.000 3.749 137 S HA -0.127 4.436 4.470 0.157 0.000 0.348 137 S C -0.000 174.663 174.600 0.106 0.000 1.045 137 S CA 0.561 58.804 58.200 0.072 0.000 1.051 137 S CB -2.000 61.243 63.200 0.073 0.000 0.898 137 S HN 0.528 nan 8.310 nan 0.000 0.472 138 L N 0.966 122.241 121.223 0.087 0.000 2.371 138 L HA 0.344 4.778 4.340 0.157 0.000 0.272 138 L C 0.787 177.730 176.870 0.121 0.000 1.124 138 L CA 0.022 54.928 54.840 0.110 0.000 0.816 138 L CB 0.546 42.668 42.059 0.105 0.000 1.129 138 L HN 0.137 nan 8.230 nan 0.000 0.448 139 K N 2.792 123.258 120.400 0.110 0.000 2.110 139 K HA 0.477 4.891 4.320 0.157 0.000 0.263 139 K C -0.317 176.305 176.600 0.035 0.000 0.975 139 K CA -0.867 55.459 56.287 0.065 0.000 0.895 139 K CB 1.193 33.728 32.500 0.058 0.000 1.060 139 K HN 0.407 nan 8.250 nan 0.000 0.448 140 R N 1.140 121.634 120.500 -0.010 0.000 3.267 140 R HA -0.193 4.241 4.340 0.157 0.000 0.254 140 R C -0.276 175.935 176.300 -0.150 0.000 0.993 140 R CA -0.089 55.972 56.100 -0.065 0.000 0.670 140 R CB -1.656 28.611 30.300 -0.056 0.000 1.125 140 R HN 0.655 nan 8.270 nan 0.000 0.434 141 N N 2.197 120.795 118.700 -0.171 0.000 2.374 141 N HA -0.029 4.805 4.740 0.157 0.000 0.269 141 N C -0.927 174.330 175.510 -0.422 0.000 1.310 141 N CA -1.210 51.587 53.050 -0.422 0.000 0.877 141 N CB 0.838 39.207 38.487 -0.197 0.000 1.096 141 N HN 0.160 nan 8.380 nan 0.000 0.484 142 P HA -0.029 nan 4.420 nan 0.000 0.229 142 P C 0.017 177.100 177.300 -0.361 0.000 1.160 142 P CA 0.563 63.409 63.100 -0.423 0.000 0.777 142 P CB 0.080 31.491 31.700 -0.483 0.000 0.814 143 F N 0.474 120.225 119.950 -0.331 0.000 2.429 143 F HA 0.156 4.773 4.527 0.150 0.000 0.348 143 F C 1.693 177.424 175.800 -0.116 0.000 1.109 143 F CA -0.397 57.496 58.000 -0.178 0.000 1.232 143 F CB -0.026 38.880 39.000 -0.157 0.000 1.157 143 F HN -0.033 nan 8.300 nan 0.000 0.564 144 H N 5.922 124.981 119.070 -0.019 0.000 2.964 144 H HA 0.022 4.672 4.556 0.156 0.000 0.328 144 H C -1.584 173.733 175.328 -0.018 0.000 1.030 144 H CA -1.299 54.678 56.048 -0.117 0.000 1.445 144 H CB 1.351 30.897 29.762 -0.359 0.000 1.449 144 H HN 0.331 nan 8.280 nan 0.000 0.581 145 P HA -0.087 nan 4.420 nan 0.000 0.229 145 P C 0.452 177.993 177.300 0.403 0.000 1.160 145 P CA 1.010 64.214 63.100 0.172 0.000 0.777 145 P CB 0.006 31.742 31.700 0.060 0.000 0.814 146 F N -3.061 117.106 119.950 0.363 0.000 2.897 146 F HA 0.597 5.218 4.527 0.157 0.000 0.364 146 F C 0.493 176.138 175.800 -0.258 0.000 0.940 146 F CA -0.903 57.083 58.000 -0.024 0.000 1.106 146 F CB -0.688 38.333 39.000 0.035 0.000 1.034 146 F HN -0.207 nan 8.300 nan 0.000 0.583 147 A N 2.126 124.584 122.820 -0.604 0.000 2.388 147 A HA 0.649 5.063 4.320 0.157 0.000 0.257 147 A C 0.335 177.583 177.584 -0.561 0.000 1.095 147 A CA 0.701 52.319 52.037 -0.698 0.000 0.791 147 A CB -0.187 18.031 19.000 -1.303 0.000 1.029 147 A HN 0.571 nan 8.150 nan 0.000 0.489 148 T N -1.507 112.798 114.554 -0.415 0.000 2.841 148 T HA 0.660 5.104 4.350 0.157 0.000 0.296 148 T C -0.721 173.869 174.700 -0.184 0.000 1.166 148 T CA -0.530 61.370 62.100 -0.334 0.000 1.007 148 T CB 1.049 69.809 68.868 -0.180 0.000 1.253 148 T HN 0.377 nan 8.240 nan 0.000 0.511 149 F N 1.372 121.161 119.950 -0.268 0.000 2.359 149 F HA 0.293 4.914 4.527 0.157 0.000 0.370 149 F C 0.176 175.861 175.800 -0.192 0.000 1.077 149 F CA -1.110 56.739 58.000 -0.252 0.000 1.136 149 F CB 1.024 39.794 39.000 -0.383 0.000 1.387 149 F HN 0.662 nan 8.300 nan 0.000 0.468 150 D N 2.348 122.774 120.400 0.043 0.000 2.358 150 D HA -0.001 4.733 4.640 0.157 0.000 0.258 150 D C 1.337 177.604 176.300 -0.055 0.000 1.223 150 D CA 0.040 54.022 54.000 -0.031 0.000 0.886 150 D CB 1.366 42.135 40.800 -0.052 0.000 1.120 150 D HN 0.547 nan 8.370 nan 0.000 0.482 151 T N 1.199 115.721 114.554 -0.054 0.000 3.035 151 T HA -0.002 4.442 4.350 0.157 0.000 0.268 151 T C 1.776 176.401 174.700 -0.126 0.000 1.109 151 T CA 0.595 62.708 62.100 0.022 0.000 1.119 151 T CB -0.061 68.938 68.868 0.217 0.000 0.900 151 T HN 0.321 nan 8.240 nan 0.000 0.503 152 A N 1.773 124.296 122.820 -0.496 0.000 1.898 152 A HA 0.396 4.809 4.320 0.157 0.000 0.216 152 A C 2.790 180.284 177.584 -0.150 0.000 1.181 152 A CA 1.541 53.287 52.037 -0.485 0.000 0.620 152 A CB -1.326 17.338 19.000 -0.561 0.000 0.819 152 A HN 0.690 nan 8.150 nan 0.000 0.442 153 A N -0.235 122.511 122.820 -0.122 0.000 1.898 153 A HA 0.021 4.435 4.320 0.157 0.000 0.216 153 A C 2.158 179.715 177.584 -0.044 0.000 1.181 153 A CA 1.385 53.384 52.037 -0.064 0.000 0.620 153 A CB -0.598 18.367 19.000 -0.057 0.000 0.819 153 A HN 0.455 nan 8.150 nan 0.000 0.442 154 L N -0.752 120.444 121.223 -0.045 0.000 2.046 154 L HA -0.187 4.247 4.340 0.157 0.000 0.208 154 L C 3.039 179.912 176.870 0.004 0.000 1.077 154 L CA 1.108 55.923 54.840 -0.040 0.000 0.747 154 L CB -0.519 41.527 42.059 -0.022 0.000 0.896 154 L HN 0.432 nan 8.230 nan 0.000 0.432 155 A N 0.201 123.043 122.820 0.038 0.000 1.969 155 A HA -0.051 4.363 4.320 0.157 0.000 0.218 155 A C 2.399 180.012 177.584 0.049 0.000 1.169 155 A CA 1.389 53.466 52.037 0.066 0.000 0.635 155 A CB -1.060 18.012 19.000 0.120 0.000 0.810 155 A HN 0.433 nan 8.150 nan 0.000 0.445 156 G N 0.102 108.918 108.800 0.027 0.000 2.446 156 G HA2 -0.172 3.882 3.960 0.157 0.000 0.217 156 G HA3 -0.172 3.882 3.960 0.157 0.000 0.217 156 G C 1.493 176.413 174.900 0.033 0.000 1.168 156 G CA 1.297 46.411 45.100 0.023 0.000 0.771 156 G HN 0.502 nan 8.290 nan 0.000 0.551 157 L N 1.188 122.430 121.223 0.032 0.000 2.005 157 L HA 0.254 4.688 4.340 0.157 0.000 0.207 157 L C 3.003 179.932 176.870 0.098 0.000 1.072 157 L CA 2.382 57.257 54.840 0.059 0.000 0.744 157 L CB -0.763 41.317 42.059 0.036 0.000 0.895 157 L HN 0.206 nan 8.230 nan 0.000 0.433 158 A N -1.234 121.643 122.820 0.095 0.000 1.929 158 A HA 0.031 4.445 4.320 0.157 0.000 0.216 158 A C 1.974 179.615 177.584 0.094 0.000 1.176 158 A CA 1.824 53.940 52.037 0.131 0.000 0.628 158 A CB -0.395 18.677 19.000 0.119 0.000 0.816 158 A HN 0.495 nan 8.150 nan 0.000 0.444 159 L N -2.407 118.857 121.223 0.069 0.000 3.086 159 L HA 0.320 4.754 4.340 0.157 0.000 0.274 159 L C 1.352 178.247 176.870 0.041 0.000 1.184 159 L CA 0.362 55.234 54.840 0.052 0.000 1.002 159 L CB 0.542 42.630 42.059 0.049 0.000 1.383 159 L HN 0.461 nan 8.230 nan 0.000 0.582 160 G N 0.531 109.356 108.800 0.042 0.000 2.203 160 G HA2 -0.238 3.816 3.960 0.157 0.000 0.263 160 G HA3 -0.238 3.816 3.960 0.157 0.000 0.263 160 G C 0.097 175.013 174.900 0.027 0.000 1.012 160 G CA 0.298 45.418 45.100 0.032 0.000 0.749 160 G HN 0.331 nan 8.290 nan 0.000 0.512 161 Q N -1.180 118.639 119.800 0.032 0.000 2.372 161 Q HA 0.618 5.052 4.340 0.157 0.000 0.273 161 Q C 0.898 176.928 176.000 0.050 0.000 1.078 161 Q CA 0.078 55.900 55.803 0.031 0.000 0.806 161 Q CB 1.727 30.478 28.738 0.021 0.000 1.332 161 Q HN 0.515 nan 8.270 nan 0.000 0.435 162 T N -3.599 110.986 114.554 0.052 0.000 2.959 162 T HA 0.216 4.660 4.350 0.157 0.000 0.254 162 T C 0.726 175.539 174.700 0.188 0.000 1.003 162 T CA 0.058 62.206 62.100 0.079 0.000 0.950 162 T CB 0.322 69.206 68.868 0.027 0.000 1.090 162 T HN 0.220 nan 8.240 nan 0.000 0.503 163 V N 3.492 123.470 119.914 0.106 0.000 2.530 163 V HA 0.277 4.491 4.120 0.157 0.000 0.282 163 V C 1.649 177.687 176.094 -0.094 0.000 1.048 163 V CA -0.659 61.678 62.300 0.062 0.000 0.997 163 V CB 1.048 32.857 31.823 -0.023 0.000 0.987 163 V HN 0.286 nan 8.190 nan 0.000 0.477 164 L N 5.386 126.391 121.223 -0.363 0.000 1.971 164 L HA -0.202 4.232 4.340 0.157 0.000 0.215 164 L C 2.667 179.167 176.870 -0.617 0.000 1.072 164 L CA 2.803 57.214 54.840 -0.715 0.000 0.758 164 L CB -0.696 40.902 42.059 -0.769 0.000 0.889 164 L HN 0.935 nan 8.230 nan 0.000 0.433 165 S N -1.189 113.988 115.700 -0.871 0.000 2.359 165 S HA -0.256 4.308 4.470 0.157 0.000 0.224 165 S C 2.043 176.361 174.600 -0.471 0.000 1.035 165 S CA 1.430 58.930 58.200 -1.166 0.000 1.018 165 S CB -0.710 61.891 63.200 -0.999 0.000 0.876 165 S HN 0.517 nan 8.310 nan 0.000 0.448 166 K N 1.486 121.720 120.400 -0.276 0.000 2.097 166 K HA 0.116 4.530 4.320 0.157 0.000 0.205 166 K C 2.606 179.154 176.600 -0.086 0.000 1.050 166 K CA 1.065 57.275 56.287 -0.129 0.000 0.938 166 K CB -0.623 31.832 32.500 -0.076 0.000 0.718 166 K HN 0.523 nan 8.250 nan 0.000 0.442 167 A N 1.229 123.994 122.820 -0.092 0.000 1.877 167 A HA -0.183 4.231 4.320 0.157 0.000 0.216 167 A C 2.556 180.127 177.584 -0.023 0.000 1.186 167 A CA 1.556 53.577 52.037 -0.026 0.000 0.620 167 A CB -0.994 18.019 19.000 0.022 0.000 0.822 167 A HN 0.379 nan 8.150 nan 0.000 0.443 168 C N -0.906 118.358 119.300 -0.061 0.000 2.413 168 C HA -0.154 4.400 4.460 0.157 0.000 0.276 168 C C 2.931 177.937 174.990 0.027 0.000 1.248 168 C CA 1.259 60.282 59.018 0.009 0.000 1.742 168 C CB -1.518 26.266 27.740 0.073 0.000 2.017 168 C HN 0.691 nan 8.230 nan 0.000 0.481 169 Q N 0.133 119.935 119.800 0.003 0.000 2.020 169 Q HA -0.176 4.258 4.340 0.157 0.000 0.202 169 Q C 2.260 178.270 176.000 0.016 0.000 0.982 169 Q CA 2.161 57.976 55.803 0.021 0.000 0.838 169 Q CB -0.511 28.231 28.738 0.007 0.000 0.899 169 Q HN 0.637 nan 8.270 nan 0.000 0.423 170 T N 0.878 115.435 114.554 0.006 0.000 2.737 170 T HA -0.193 4.251 4.350 0.157 0.000 0.269 170 T C 1.678 176.390 174.700 0.019 0.000 1.040 170 T CA 1.303 63.410 62.100 0.012 0.000 1.142 170 T CB -0.249 68.626 68.868 0.012 0.000 0.861 170 T HN 0.393 nan 8.240 nan 0.000 0.456 171 A N 0.172 123.006 122.820 0.023 0.000 2.238 171 A HA 0.501 4.915 4.320 0.157 0.000 0.208 171 A C 1.912 179.511 177.584 0.025 0.000 1.177 171 A CA 0.843 52.896 52.037 0.028 0.000 0.804 171 A CB -0.718 18.303 19.000 0.036 0.000 0.823 171 A HN 0.773 nan 8.150 nan 0.000 0.482 172 G N -1.626 107.189 108.800 0.025 0.000 2.132 172 G HA2 -0.245 3.809 3.960 0.157 0.000 0.234 172 G HA3 -0.245 3.809 3.960 0.157 0.000 0.234 172 G C 0.084 175.003 174.900 0.031 0.000 0.989 172 G CA 0.418 45.532 45.100 0.024 0.000 0.676 172 G HN 0.422 nan 8.290 nan 0.000 0.522 173 M N 0.920 120.547 119.600 0.045 0.000 2.342 173 M HA 0.406 4.980 4.480 0.157 0.000 0.332 173 M C -0.079 176.273 176.300 0.087 0.000 1.166 173 M CA -0.831 54.504 55.300 0.059 0.000 1.086 173 M CB 0.680 33.321 32.600 0.068 0.000 1.541 173 M HN -0.009 nan 8.290 nan 0.000 0.462 174 D N 1.273 121.725 120.400 0.087 0.000 2.399 174 D HA 0.252 4.986 4.640 0.157 0.000 0.241 174 D C -1.395 175.034 176.300 0.214 0.000 1.133 174 D CA 0.603 54.673 54.000 0.117 0.000 0.890 174 D CB 0.770 41.617 40.800 0.079 0.000 1.201 174 D HN 0.370 nan 8.370 nan 0.000 0.432 175 F N 1.342 121.338 119.950 0.078 0.000 2.730 175 F HA 0.096 4.717 4.527 0.157 0.000 0.335 175 F C -1.101 174.767 175.800 0.113 0.000 1.212 175 F CA -0.934 57.150 58.000 0.139 0.000 1.016 175 F CB 1.426 40.472 39.000 0.077 0.000 1.290 175 F HN -0.003 nan 8.300 nan 0.000 0.495 176 D N 3.157 123.456 120.400 -0.168 0.000 2.396 176 D HA 0.147 4.881 4.640 0.157 0.000 0.225 176 D C 1.023 177.102 176.300 -0.370 0.000 1.121 176 D CA 0.157 54.012 54.000 -0.242 0.000 0.853 176 D CB 1.589 42.183 40.800 -0.344 0.000 1.043 176 D HN 0.498 nan 8.370 nan 0.000 0.500 177 S N 1.699 117.351 115.700 -0.079 0.000 2.442 177 S HA -0.204 4.360 4.470 0.157 0.000 0.236 177 S C 1.787 176.255 174.600 -0.220 0.000 1.007 177 S CA 1.395 59.575 58.200 -0.034 0.000 0.965 177 S CB -0.713 62.515 63.200 0.047 0.000 0.773 177 S HN 0.555 nan 8.310 nan 0.000 0.504 178 T N -0.710 113.694 114.554 -0.251 0.000 3.051 178 T HA 0.022 4.466 4.350 0.157 0.000 0.269 178 T C 1.448 175.936 174.700 -0.353 0.000 1.127 178 T CA 0.768 62.712 62.100 -0.260 0.000 1.107 178 T CB -0.459 68.290 68.868 -0.197 0.000 0.898 178 T HN 0.620 nan 8.240 nan 0.000 0.517 179 Q N -0.206 119.271 119.800 -0.538 0.000 2.219 179 Q HA 0.518 4.952 4.340 0.157 0.000 0.209 179 Q C 2.173 177.898 176.000 -0.458 0.000 0.854 179 Q CA 0.172 55.589 55.803 -0.643 0.000 0.960 179 Q CB 0.331 28.306 28.738 -1.271 0.000 1.116 179 Q HN 0.647 nan 8.270 nan 0.000 0.500 180 A N 0.478 123.064 122.820 -0.390 0.000 2.067 180 A HA -0.155 4.259 4.320 0.157 0.000 0.219 180 A C 1.182 178.698 177.584 -0.113 0.000 1.158 180 A CA 1.009 52.947 52.037 -0.166 0.000 0.661 180 A CB -0.250 18.673 19.000 -0.129 0.000 0.801 180 A HN 0.326 nan 8.150 nan 0.000 0.452 181 H N -0.700 118.352 119.070 -0.031 0.000 2.529 181 H HA 0.215 4.864 4.556 0.155 0.000 0.277 181 H C 0.273 175.608 175.328 0.012 0.000 1.004 181 H CA 0.409 56.441 56.048 -0.028 0.000 1.167 181 H CB -0.032 29.647 29.762 -0.139 0.000 1.445 181 H HN 0.384 nan 8.280 nan 0.000 0.554 182 S N 0.576 116.338 115.700 0.104 0.000 2.438 182 S HA 0.453 5.017 4.470 0.157 0.000 0.293 182 S C 1.431 176.119 174.600 0.146 0.000 1.141 182 S CA -0.122 58.144 58.200 0.109 0.000 1.080 182 S CB 1.099 64.337 63.200 0.063 0.000 0.978 182 S HN 0.351 nan 8.310 nan 0.000 0.479 183 A N 5.172 128.080 122.820 0.146 0.000 1.908 183 A HA -0.045 4.369 4.320 0.157 0.000 0.218 183 A C 1.948 179.606 177.584 0.124 0.000 1.181 183 A CA 1.604 53.728 52.037 0.145 0.000 0.627 183 A CB -0.829 18.263 19.000 0.154 0.000 0.818 183 A HN 0.893 nan 8.150 nan 0.000 0.445 184 L N -1.663 119.623 121.223 0.104 0.000 2.017 184 L HA -0.151 4.283 4.340 0.157 0.000 0.208 184 L C 2.284 179.181 176.870 0.045 0.000 1.073 184 L CA 2.449 57.318 54.840 0.048 0.000 0.745 184 L CB -1.010 41.007 42.059 -0.070 0.000 0.894 184 L HN 0.509 nan 8.230 nan 0.000 0.432 185 Y N 0.529 120.796 120.300 -0.055 0.000 2.114 185 Y HA -0.262 4.381 4.550 0.154 0.000 0.284 185 Y C 2.337 178.205 175.900 -0.053 0.000 1.143 185 Y CA 2.154 60.199 58.100 -0.092 0.000 1.135 185 Y CB -0.419 37.947 38.460 -0.157 0.000 0.980 185 Y HN 0.320 nan 8.280 nan 0.000 0.499 186 D N -0.828 119.608 120.400 0.060 0.000 2.123 186 D HA -0.175 4.559 4.640 0.157 0.000 0.196 186 D C 2.114 178.419 176.300 0.008 0.000 0.992 186 D CA 2.072 56.106 54.000 0.057 0.000 0.833 186 D CB -0.528 40.369 40.800 0.162 0.000 0.954 186 D HN 0.389 nan 8.370 nan 0.000 0.455 187 T N 0.757 115.326 114.554 0.026 0.000 2.746 187 T HA -0.148 4.296 4.350 0.157 0.000 0.267 187 T C 1.723 176.418 174.700 -0.009 0.000 1.039 187 T CA 1.026 63.146 62.100 0.033 0.000 1.142 187 T CB 0.000 68.906 68.868 0.062 0.000 0.866 187 T HN 0.168 nan 8.240 nan 0.000 0.444 188 E N 1.255 121.412 120.200 -0.072 0.000 2.047 188 E HA -0.141 4.303 4.350 0.157 0.000 0.191 188 E C 2.398 178.922 176.600 -0.126 0.000 0.987 188 E CA 0.866 57.208 56.400 -0.096 0.000 0.799 188 E CB -0.015 29.603 29.700 -0.137 0.000 0.752 188 E HN 0.235 nan 8.360 nan 0.000 0.449 189 R N -0.060 120.294 120.500 -0.242 0.000 2.081 189 R HA -0.058 4.376 4.340 0.157 0.000 0.235 189 R C 2.389 178.684 176.300 -0.009 0.000 1.131 189 R CA 1.585 57.585 56.100 -0.165 0.000 0.960 189 R CB -1.138 29.028 30.300 -0.224 0.000 0.856 189 R HN 0.223 nan 8.270 nan 0.000 0.436 190 T N 1.223 115.788 114.554 0.018 0.000 2.867 190 T HA -0.040 4.404 4.350 0.157 0.000 0.268 190 T C 1.926 176.696 174.700 0.117 0.000 1.057 190 T CA 1.280 63.430 62.100 0.082 0.000 1.136 190 T CB -0.135 68.790 68.868 0.094 0.000 0.874 190 T HN 0.345 nan 8.240 nan 0.000 0.466 191 A N 1.096 123.966 122.820 0.083 0.000 1.873 191 A HA -0.023 4.391 4.320 0.157 0.000 0.215 191 A C 2.558 180.231 177.584 0.149 0.000 1.186 191 A CA 1.227 53.338 52.037 0.123 0.000 0.616 191 A CB -0.967 18.079 19.000 0.077 0.000 0.823 191 A HN 0.349 nan 8.150 nan 0.000 0.442 192 V N -0.164 119.800 119.914 0.083 0.000 2.407 192 V HA -0.212 4.002 4.120 0.157 0.000 0.248 192 V C 2.484 178.631 176.094 0.088 0.000 1.055 192 V CA 1.847 64.188 62.300 0.068 0.000 1.049 192 V CB -0.793 31.046 31.823 0.026 0.000 0.662 192 V HN 0.592 nan 8.190 nan 0.000 0.455 193 L N -0.215 121.071 121.223 0.105 0.000 2.017 193 L HA -0.144 4.290 4.340 0.157 0.000 0.208 193 L C 2.185 179.146 176.870 0.153 0.000 1.073 193 L CA 2.098 57.007 54.840 0.116 0.000 0.745 193 L CB -0.875 41.256 42.059 0.121 0.000 0.894 193 L HN 0.326 nan 8.230 nan 0.000 0.432 194 F N -0.266 119.711 119.950 0.044 0.000 2.134 194 F HA -0.255 4.367 4.527 0.158 0.000 0.299 194 F C 2.447 178.276 175.800 0.049 0.000 1.097 194 F CA 1.844 59.864 58.000 0.034 0.000 1.264 194 F CB -0.802 38.217 39.000 0.030 0.000 1.001 194 F HN 0.204 nan 8.300 nan 0.000 0.479 195 C N 0.365 119.705 119.300 0.066 0.000 2.440 195 C HA -0.136 4.418 4.460 0.157 0.000 0.278 195 C C 2.794 177.769 174.990 -0.025 0.000 1.295 195 C CA 1.162 60.173 59.018 -0.011 0.000 1.738 195 C CB -1.021 26.774 27.740 0.093 0.000 1.987 195 C HN 0.533 nan 8.230 nan 0.000 0.492 196 E N 1.061 121.267 120.200 0.009 0.000 2.106 196 E HA -0.125 4.318 4.350 0.157 0.000 0.192 196 E C 1.935 178.546 176.600 0.017 0.000 0.984 196 E CA 1.240 57.651 56.400 0.019 0.000 0.806 196 E CB -0.229 29.488 29.700 0.028 0.000 0.750 196 E HN 0.639 nan 8.360 nan 0.000 0.458 197 I N 0.116 120.671 120.570 -0.025 0.000 2.202 197 I HA -0.238 4.026 4.170 0.157 0.000 0.242 197 I C 2.503 178.592 176.117 -0.046 0.000 1.091 197 I CA 0.605 61.892 61.300 -0.023 0.000 1.368 197 I CB -0.180 37.785 38.000 -0.058 0.000 1.058 197 I HN -0.047 nan 8.210 nan 0.000 0.410 198 V N 1.235 121.012 119.914 -0.228 0.000 2.295 198 V HA -0.258 3.956 4.120 0.157 0.000 0.246 198 V C 2.148 178.277 176.094 0.058 0.000 1.049 198 V CA 1.886 64.064 62.300 -0.203 0.000 1.024 198 V CB -0.847 30.736 31.823 -0.400 0.000 0.648 198 V HN 0.443 nan 8.190 nan 0.000 0.447 199 N N -0.025 118.747 118.700 0.120 0.000 2.166 199 N HA -0.133 4.701 4.740 0.157 0.000 0.186 199 N C 1.990 177.697 175.510 0.328 0.000 1.019 199 N CA 0.967 54.218 53.050 0.334 0.000 0.856 199 N CB -0.439 38.211 38.487 0.272 0.000 0.993 199 N HN 0.267 nan 8.380 nan 0.000 0.426 200 R N 0.321 120.939 120.500 0.197 0.000 2.096 200 R HA -0.111 4.323 4.340 0.157 0.000 0.235 200 R C 1.999 178.423 176.300 0.206 0.000 1.127 200 R CA 0.647 56.846 56.100 0.165 0.000 0.968 200 R CB -0.673 29.698 30.300 0.119 0.000 0.861 200 R HN 0.467 nan 8.270 nan 0.000 0.440 201 W N 1.865 123.199 121.300 0.057 0.000 2.354 201 W HA -0.256 4.499 4.660 0.157 0.000 0.315 201 W C 1.987 178.574 176.519 0.114 0.000 1.206 201 W CA 1.722 59.101 57.345 0.058 0.000 1.290 201 W CB -0.223 29.238 29.460 0.003 0.000 1.152 201 W HN 0.107 nan 8.180 nan 0.000 0.489 202 K N 0.625 121.250 120.400 0.374 0.000 2.026 202 K HA -0.280 4.134 4.320 0.157 0.000 0.208 202 K C 2.244 178.981 176.600 0.228 0.000 1.048 202 K CA 2.007 58.463 56.287 0.282 0.000 0.929 202 K CB -0.440 32.158 32.500 0.163 0.000 0.713 202 K HN -0.100 nan 8.250 nan 0.000 0.439 203 R N 0.792 121.502 120.500 0.350 0.000 2.105 203 R HA -0.033 4.401 4.340 0.157 0.000 0.239 203 R C 1.919 178.291 176.300 0.120 0.000 1.135 203 R CA 1.293 57.584 56.100 0.317 0.000 0.967 203 R CB -0.236 30.216 30.300 0.252 0.000 0.861 203 R HN 0.291 nan 8.270 nan 0.000 0.442 204 L N -0.885 120.356 121.223 0.030 0.000 2.599 204 L HA 0.217 4.651 4.340 0.157 0.000 0.230 204 L C 0.924 177.733 176.870 -0.101 0.000 1.141 204 L CA 0.604 55.406 54.840 -0.062 0.000 0.877 204 L CB 0.128 42.103 42.059 -0.139 0.000 1.009 204 L HN 0.666 nan 8.230 nan 0.000 0.447 205 G N -0.585 108.174 108.800 -0.069 0.000 2.134 205 G HA2 -0.224 3.830 3.960 0.157 0.000 0.209 205 G HA3 -0.224 3.830 3.960 0.157 0.000 0.209 205 G C 0.811 175.642 174.900 -0.114 0.000 0.993 205 G CA 0.038 45.096 45.100 -0.070 0.000 0.669 205 G HN 0.430 nan 8.290 nan 0.000 0.519 206 G N -1.233 107.433 108.800 -0.224 0.000 2.623 206 G HA2 0.298 4.352 3.960 0.157 0.000 0.214 206 G HA3 0.298 4.352 3.960 0.157 0.000 0.214 206 G C 0.548 175.621 174.900 0.289 0.000 1.138 206 G CA 0.875 45.806 45.100 -0.282 0.000 0.794 206 G HN 0.729 nan 8.290 nan 0.000 0.535 207 W N 0.898 122.243 121.300 0.076 0.000 3.372 207 W HA 0.375 5.130 4.660 0.158 0.000 0.315 207 W C -2.608 173.902 176.519 -0.016 0.000 1.223 207 W CA -1.913 55.493 57.345 0.102 0.000 1.202 207 W CB 1.907 31.483 29.460 0.193 0.000 1.367 207 W HN -0.138 nan 8.180 nan 0.000 0.531 208 P HA 0.010 nan 4.420 nan 0.000 0.271 208 P C 1.051 177.983 177.300 -0.614 0.000 1.244 208 P CA 0.118 62.503 63.100 -1.192 0.000 0.793 208 P CB 1.207 32.426 31.700 -0.802 0.000 0.984 209 L N 0.384 121.202 121.223 -0.676 0.000 2.275 209 L HA -0.149 4.284 4.340 0.157 0.000 0.215 209 L C 2.524 179.272 176.870 -0.203 0.000 1.119 209 L CA 1.873 56.542 54.840 -0.285 0.000 0.790 209 L CB -0.904 41.020 42.059 -0.225 0.000 0.919 209 L HN 0.461 nan 8.230 nan 0.000 0.443 210 S N -0.180 115.370 115.700 -0.250 0.000 2.489 210 S HA -0.019 4.544 4.470 0.157 0.000 0.228 210 S C 2.114 176.634 174.600 -0.134 0.000 0.995 210 S CA 0.541 58.641 58.200 -0.167 0.000 0.934 210 S CB -0.108 62.989 63.200 -0.170 0.000 0.771 210 S HN 0.320 nan 8.310 nan 0.000 0.522 211 A N 1.968 124.696 122.820 -0.153 0.000 1.969 211 A HA 0.352 4.766 4.320 0.157 0.000 0.218 211 A C 2.483 180.022 177.584 -0.076 0.000 1.169 211 A CA 1.398 53.369 52.037 -0.110 0.000 0.635 211 A CB -1.375 17.559 19.000 -0.110 0.000 0.810 211 A HN 0.871 nan 8.150 nan 0.000 0.445 212 A N -0.767 122.009 122.820 -0.073 0.000 2.076 212 A HA -0.045 4.369 4.320 0.157 0.000 0.220 212 A C 1.253 178.808 177.584 -0.048 0.000 1.160 212 A CA 1.147 53.150 52.037 -0.057 0.000 0.653 212 A CB -0.167 18.803 19.000 -0.050 0.000 0.801 212 A HN 0.476 nan 8.150 nan 0.000 0.455 213 E N 0.000 120.170 120.200 -0.050 0.000 2.725 213 E HA 0.000 4.444 4.350 0.157 0.000 0.291 213 E CA 0.000 56.375 56.400 -0.041 0.000 0.976 213 E CB 0.000 29.676 29.700 -0.040 0.000 0.812 213 E HN 0.000 nan 8.360 nan 0.000 0.440