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 3eld_1_A DATA FIRST_RESID 6 DATA SEQUENCE VTLGEVWKRQ LNMLGKQEFE RYKVSDITEV DRTAARRYLK EGRTDVGISV DATA SEQUENCE SRGAAKIRWL HERGYLRITG RVLDLGCGRG GWSYYAAAQK EVMSVKGYTL DATA SEQUENCE GIEGHEKPIH MQTLGWNIVK FKDKSNVFTM PTEPSDTLLC DIGESSSNPL DATA SEQUENCE VERDRTMKVL ENFERWKHVN TENFCVKVLA PYHPDVIEKL ERLQLRFGGG DATA SEQUENCE IVRVPFSRNS THEMYYISGA RNNITHMVNT TSRSLLRRMT RPSGKAIIEG DATA SEQUENCE DVFLPTGTRS VXXXAGTIDH EALKLRVDQI 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 6 V HA 0.000 nan 4.120 nan 0.000 0.244 6 V C 0.000 176.095 176.094 0.001 0.000 1.182 6 V CA 0.000 62.306 62.300 0.010 0.000 1.235 6 V CB 0.000 31.837 31.823 0.023 0.000 1.184 7 T N -0.035 114.514 114.554 -0.008 0.000 2.904 7 T HA 0.529 4.916 4.350 0.061 0.000 0.290 7 T C 1.100 175.758 174.700 -0.070 0.000 1.018 7 T CA -0.242 61.842 62.100 -0.027 0.000 1.075 7 T CB 1.463 70.323 68.868 -0.013 0.000 0.986 7 T HN 0.207 nan 8.240 nan 0.000 0.523 8 L N 1.744 122.933 121.223 -0.057 0.000 2.131 8 L HA 0.040 4.417 4.340 0.061 0.000 0.210 8 L C 2.928 179.738 176.870 -0.101 0.000 1.092 8 L CA 1.490 56.302 54.840 -0.046 0.000 0.759 8 L CB -1.035 41.018 42.059 -0.010 0.000 0.903 8 L HN 1.022 nan 8.230 nan 0.000 0.435 9 G N -0.289 108.322 108.800 -0.316 0.000 2.418 9 G HA2 -0.233 3.763 3.960 0.061 0.000 0.217 9 G HA3 -0.233 3.763 3.960 0.061 0.000 0.217 9 G C 1.429 175.848 174.900 -0.803 0.000 1.158 9 G CA 0.495 45.059 45.100 -0.892 0.000 0.771 9 G HN 0.405 nan 8.290 nan 0.000 0.545 10 E N -0.185 119.689 120.200 -0.543 0.000 2.150 10 E HA -0.043 4.344 4.350 0.061 0.000 0.193 10 E C 2.704 179.254 176.600 -0.082 0.000 0.985 10 E CA 0.604 56.885 56.400 -0.199 0.000 0.814 10 E CB -0.013 29.651 29.700 -0.061 0.000 0.752 10 E HN 0.301 nan 8.360 nan 0.000 0.466 11 V N 0.543 120.420 119.914 -0.062 0.000 2.307 11 V HA -0.233 3.924 4.120 0.061 0.000 0.245 11 V C 1.936 178.028 176.094 -0.003 0.000 1.045 11 V CA 1.885 64.170 62.300 -0.025 0.000 1.024 11 V CB -0.575 31.242 31.823 -0.010 0.000 0.651 11 V HN 0.500 nan 8.190 nan 0.000 0.449 12 W N 1.430 122.651 121.300 -0.132 0.000 2.318 12 W HA -0.270 4.427 4.660 0.061 0.000 0.313 12 W C 2.534 179.029 176.519 -0.041 0.000 1.221 12 W CA 2.420 59.716 57.345 -0.082 0.000 1.266 12 W CB -0.203 29.231 29.460 -0.044 0.000 1.150 12 W HN 0.085 nan 8.180 nan 0.000 0.496 13 K N 0.561 120.796 120.400 -0.275 0.000 2.057 13 K HA -0.243 4.114 4.320 0.061 0.000 0.206 13 K C 2.343 178.736 176.600 -0.345 0.000 1.050 13 K CA 2.016 57.976 56.287 -0.544 0.000 0.935 13 K CB -0.322 32.135 32.500 -0.072 0.000 0.715 13 K HN 0.352 nan 8.250 nan 0.000 0.439 14 R N 0.459 120.847 120.500 -0.186 0.000 2.081 14 R HA -0.159 4.218 4.340 0.061 0.000 0.235 14 R C 2.116 178.315 176.300 -0.167 0.000 1.131 14 R CA 1.768 57.788 56.100 -0.134 0.000 0.960 14 R CB -0.565 29.689 30.300 -0.077 0.000 0.856 14 R HN 0.239 nan 8.270 nan 0.000 0.436 15 Q N 0.507 120.185 119.800 -0.202 0.000 2.119 15 Q HA -0.106 4.271 4.340 0.061 0.000 0.201 15 Q C 2.198 178.049 176.000 -0.249 0.000 0.972 15 Q CA 1.396 57.078 55.803 -0.202 0.000 0.847 15 Q CB -0.178 28.445 28.738 -0.191 0.000 0.903 15 Q HN 0.299 nan 8.270 nan 0.000 0.433 16 L N 1.128 122.120 121.223 -0.386 0.000 2.042 16 L HA -0.213 4.164 4.340 0.061 0.000 0.210 16 L C 1.062 177.867 176.870 -0.107 0.000 1.076 16 L CA 1.910 56.567 54.840 -0.306 0.000 0.749 16 L CB -0.274 41.452 42.059 -0.555 0.000 0.893 16 L HN 0.158 nan 8.230 nan 0.000 0.432 17 N N -1.786 116.821 118.700 -0.155 0.000 2.398 17 N HA 0.048 4.825 4.740 0.061 0.000 0.188 17 N C 1.295 176.747 175.510 -0.097 0.000 1.122 17 N CA 0.179 53.159 53.050 -0.118 0.000 0.866 17 N CB 0.043 38.460 38.487 -0.117 0.000 0.970 17 N HN 0.407 nan 8.380 nan 0.000 0.462 18 M N 0.207 119.752 119.600 -0.091 0.000 2.414 18 M HA 0.162 4.679 4.480 0.061 0.000 0.251 18 M C -0.111 176.159 176.300 -0.051 0.000 1.116 18 M CA 0.092 55.349 55.300 -0.071 0.000 1.056 18 M CB 0.540 33.096 32.600 -0.075 0.000 1.388 18 M HN 0.047 nan 8.290 nan 0.000 0.487 19 L N 0.772 121.977 121.223 -0.030 0.000 2.426 19 L HA 0.225 4.602 4.340 0.061 0.000 0.271 19 L C 1.113 178.003 176.870 0.033 0.000 1.169 19 L CA -0.542 54.307 54.840 0.015 0.000 0.836 19 L CB 0.332 42.439 42.059 0.080 0.000 1.112 19 L HN 0.116 nan 8.230 nan 0.000 0.465 20 G N 1.834 110.653 108.800 0.032 0.000 2.699 20 G HA2 0.053 4.050 3.960 0.061 0.000 0.246 20 G HA3 0.053 4.050 3.960 0.061 0.000 0.246 20 G C 0.690 175.635 174.900 0.075 0.000 1.219 20 G CA -0.498 44.621 45.100 0.031 0.000 0.866 20 G HN 0.744 nan 8.290 nan 0.000 0.572 21 K N 0.163 120.590 120.400 0.046 0.000 2.001 21 K HA -0.168 4.189 4.320 0.061 0.000 0.214 21 K C 2.466 179.144 176.600 0.130 0.000 1.050 21 K CA 1.815 58.144 56.287 0.069 0.000 0.934 21 K CB -0.587 31.931 32.500 0.031 0.000 0.718 21 K HN 0.418 nan 8.250 nan 0.000 0.443 22 Q N 0.778 120.631 119.800 0.087 0.000 2.084 22 Q HA -0.122 4.255 4.340 0.061 0.000 0.202 22 Q C 2.100 178.159 176.000 0.098 0.000 0.978 22 Q CA 1.689 57.541 55.803 0.081 0.000 0.844 22 Q CB -0.136 28.632 28.738 0.049 0.000 0.898 22 Q HN 0.409 nan 8.270 nan 0.000 0.426 23 E N -0.647 119.614 120.200 0.101 0.000 2.077 23 E HA -0.168 4.219 4.350 0.061 0.000 0.193 23 E C 1.486 178.182 176.600 0.161 0.000 0.989 23 E CA 1.101 57.562 56.400 0.100 0.000 0.800 23 E CB -0.234 29.506 29.700 0.067 0.000 0.746 23 E HN 0.337 nan 8.360 nan 0.000 0.452 24 F N 1.776 121.760 119.950 0.057 0.000 2.102 24 F HA -0.207 4.358 4.527 0.063 0.000 0.298 24 F C 2.062 177.929 175.800 0.113 0.000 1.105 24 F CA 1.373 59.433 58.000 0.099 0.000 1.239 24 F CB 0.112 39.143 39.000 0.051 0.000 0.991 24 F HN -0.086 nan 8.300 nan 0.000 0.474 25 E N 0.408 120.718 120.200 0.182 0.000 2.077 25 E HA -0.245 4.142 4.350 0.061 0.000 0.193 25 E C 2.371 178.951 176.600 -0.032 0.000 0.989 25 E CA 1.159 57.592 56.400 0.054 0.000 0.800 25 E CB -0.600 29.173 29.700 0.123 0.000 0.746 25 E HN 0.461 nan 8.360 nan 0.000 0.452 26 R N -0.164 120.347 120.500 0.019 0.000 2.081 26 R HA -0.173 4.204 4.340 0.061 0.000 0.235 26 R C 2.381 178.682 176.300 0.001 0.000 1.131 26 R CA 1.348 57.456 56.100 0.013 0.000 0.960 26 R CB -0.394 29.931 30.300 0.042 0.000 0.856 26 R HN 0.248 nan 8.270 nan 0.000 0.436 27 Y N 1.248 121.477 120.300 -0.119 0.000 2.163 27 Y HA -0.238 4.350 4.550 0.064 0.000 0.288 27 Y C 2.412 178.201 175.900 -0.185 0.000 1.136 27 Y CA 2.032 60.053 58.100 -0.133 0.000 1.147 27 Y CB -0.072 38.312 38.460 -0.126 0.000 0.987 27 Y HN 0.002 nan 8.280 nan 0.000 0.509 28 K N 0.117 120.226 120.400 -0.485 0.000 2.089 28 K HA -0.208 4.149 4.320 0.061 0.000 0.210 28 K C 1.590 177.951 176.600 -0.399 0.000 1.048 28 K CA 2.293 58.241 56.287 -0.564 0.000 0.926 28 K CB -0.340 31.834 32.500 -0.543 0.000 0.714 28 K HN 0.430 nan 8.250 nan 0.000 0.448 29 V N -2.295 117.453 119.914 -0.276 0.000 3.621 29 V HA 0.196 4.353 4.120 0.061 0.000 0.285 29 V C 0.256 176.237 176.094 -0.188 0.000 1.346 29 V CA -0.332 61.850 62.300 -0.196 0.000 1.104 29 V CB 0.559 32.309 31.823 -0.121 0.000 0.913 29 V HN 0.016 nan 8.190 nan 0.000 0.432 30 S N 2.751 118.324 115.700 -0.211 0.000 2.571 30 S HA 0.120 4.627 4.470 0.061 0.000 0.297 30 S C 0.586 175.095 174.600 -0.152 0.000 1.234 30 S CA 0.822 58.937 58.200 -0.143 0.000 1.120 30 S CB -0.345 62.806 63.200 -0.082 0.000 0.923 30 S HN 0.778 nan 8.310 nan 0.000 0.504 31 D N -0.182 120.145 120.400 -0.121 0.000 3.079 31 D HA -0.192 4.485 4.640 0.061 0.000 0.214 31 D C 0.334 176.530 176.300 -0.172 0.000 1.145 31 D CA 1.270 55.196 54.000 -0.123 0.000 0.958 31 D CB -1.832 38.908 40.800 -0.099 0.000 1.117 31 D HN 0.751 nan 8.370 nan 0.000 0.416 32 I N -2.166 118.284 120.570 -0.200 0.000 3.021 32 I HA 0.388 4.595 4.170 0.061 0.000 0.303 32 I C 0.458 176.397 176.117 -0.296 0.000 1.044 32 I CA -0.287 60.860 61.300 -0.256 0.000 1.266 32 I CB 0.949 38.805 38.000 -0.241 0.000 1.447 32 I HN -0.210 nan 8.210 nan 0.000 0.593 33 T N 2.410 116.684 114.554 -0.467 0.000 2.902 33 T HA 0.433 4.820 4.350 0.061 0.000 0.283 33 T C -0.552 173.867 174.700 -0.468 0.000 1.009 33 T CA -0.422 61.312 62.100 -0.610 0.000 1.051 33 T CB 1.248 69.431 68.868 -1.141 0.000 0.999 33 T HN 0.689 nan 8.240 nan 0.000 0.474 34 E N 1.286 121.381 120.200 -0.175 0.000 2.308 34 E HA 0.497 4.883 4.350 0.061 0.000 0.275 34 E C -0.960 175.747 176.600 0.179 0.000 0.890 34 E CA -0.851 55.593 56.400 0.073 0.000 0.754 34 E CB 1.815 31.516 29.700 0.002 0.000 1.207 34 E HN 0.541 nan 8.360 nan 0.000 0.426 35 V N 0.723 120.772 119.914 0.226 0.000 2.567 35 V HA 0.399 4.556 4.120 0.061 0.000 0.289 35 V C 0.133 176.260 176.094 0.054 0.000 1.049 35 V CA -0.710 61.658 62.300 0.114 0.000 0.969 35 V CB 1.546 33.373 31.823 0.005 0.000 0.995 35 V HN 0.684 nan 8.190 nan 0.000 0.471 36 D N 3.412 123.838 120.400 0.043 0.000 2.336 36 D HA 0.201 4.878 4.640 0.061 0.000 0.249 36 D C 0.744 177.069 176.300 0.041 0.000 1.213 36 D CA -0.256 53.772 54.000 0.047 0.000 0.870 36 D CB 0.949 41.789 40.800 0.067 0.000 1.076 36 D HN 0.522 nan 8.370 nan 0.000 0.483 37 R N 2.308 122.829 120.500 0.035 0.000 2.317 37 R HA -0.010 4.367 4.340 0.061 0.000 0.208 37 R C 1.671 178.002 176.300 0.052 0.000 0.914 37 R CA -0.009 56.112 56.100 0.035 0.000 1.060 37 R CB -0.375 29.938 30.300 0.023 0.000 1.015 37 R HN 0.466 nan 8.270 nan 0.000 0.498 38 T N 0.947 115.531 114.554 0.051 0.000 2.635 38 T HA -0.194 4.193 4.350 0.061 0.000 0.267 38 T C 1.852 176.553 174.700 0.001 0.000 1.040 38 T CA 1.913 64.027 62.100 0.023 0.000 1.156 38 T CB 0.086 68.965 68.868 0.018 0.000 0.863 38 T HN 0.350 nan 8.240 nan 0.000 0.430 39 A N 1.241 124.096 122.820 0.058 0.000 1.845 39 A HA 0.209 4.566 4.320 0.061 0.000 0.215 39 A C 2.792 180.403 177.584 0.045 0.000 1.195 39 A CA 2.309 54.352 52.037 0.011 0.000 0.616 39 A CB -1.530 17.600 19.000 0.218 0.000 0.832 39 A HN 0.716 nan 8.150 nan 0.000 0.443 40 A N -0.281 122.681 122.820 0.237 0.000 1.892 40 A HA -0.232 4.125 4.320 0.061 0.000 0.218 40 A C 2.245 179.904 177.584 0.125 0.000 1.188 40 A CA 1.866 54.054 52.037 0.251 0.000 0.631 40 A CB -0.534 18.574 19.000 0.179 0.000 0.822 40 A HN 0.564 nan 8.150 nan 0.000 0.447 41 R N -1.076 119.455 120.500 0.052 0.000 2.096 41 R HA -0.124 4.252 4.340 0.061 0.000 0.235 41 R C 2.537 178.825 176.300 -0.019 0.000 1.127 41 R CA 1.472 57.583 56.100 0.017 0.000 0.968 41 R CB -0.321 29.983 30.300 0.006 0.000 0.861 41 R HN 0.652 nan 8.270 nan 0.000 0.440 42 R N 0.156 120.597 120.500 -0.097 0.000 2.073 42 R HA -0.174 4.202 4.340 0.061 0.000 0.234 42 R C 1.604 177.816 176.300 -0.145 0.000 1.134 42 R CA 1.650 57.641 56.100 -0.183 0.000 0.952 42 R CB -0.292 29.800 30.300 -0.345 0.000 0.850 42 R HN 0.205 nan 8.270 nan 0.000 0.433 43 Y N 1.005 121.310 120.300 0.009 0.000 2.293 43 Y HA -0.108 4.475 4.550 0.055 0.000 0.291 43 Y C 2.179 178.070 175.900 -0.014 0.000 1.137 43 Y CA 0.933 59.030 58.100 -0.006 0.000 1.202 43 Y CB -0.313 38.144 38.460 -0.005 0.000 0.990 43 Y HN 0.052 nan 8.280 nan 0.000 0.537 44 L N 0.262 121.561 121.223 0.127 0.000 2.072 44 L HA -0.206 4.170 4.340 0.061 0.000 0.205 44 L C 2.434 179.326 176.870 0.037 0.000 1.079 44 L CA 1.658 56.536 54.840 0.063 0.000 0.752 44 L CB -0.484 41.602 42.059 0.046 0.000 0.906 44 L HN 0.242 nan 8.230 nan 0.000 0.436 45 K N 0.099 120.513 120.400 0.024 0.000 2.057 45 K HA -0.222 4.134 4.320 0.061 0.000 0.206 45 K C 1.890 178.500 176.600 0.016 0.000 1.050 45 K CA 1.501 57.795 56.287 0.011 0.000 0.935 45 K CB -0.419 32.079 32.500 -0.002 0.000 0.715 45 K HN 0.211 nan 8.250 nan 0.000 0.439 46 E N 0.852 121.066 120.200 0.024 0.000 2.204 46 E HA -0.136 4.251 4.350 0.061 0.000 0.195 46 E C 0.659 177.284 176.600 0.041 0.000 0.990 46 E CA 0.966 57.387 56.400 0.035 0.000 0.821 46 E CB -0.208 29.527 29.700 0.060 0.000 0.750 46 E HN 0.619 nan 8.360 nan 0.000 0.477 47 G N 1.138 109.964 108.800 0.044 0.000 2.137 47 G HA2 -0.298 3.699 3.960 0.061 0.000 0.237 47 G HA3 -0.298 3.699 3.960 0.061 0.000 0.237 47 G C -0.058 174.853 174.900 0.018 0.000 1.002 47 G CA 0.239 45.355 45.100 0.028 0.000 0.702 47 G HN 0.180 nan 8.290 nan 0.000 0.515 48 R N 0.106 120.629 120.500 0.037 0.000 2.590 48 R HA 0.378 4.755 4.340 0.061 0.000 0.274 48 R C 1.516 177.768 176.300 -0.080 0.000 1.061 48 R CA 1.002 57.096 56.100 -0.010 0.000 1.081 48 R CB 0.366 30.670 30.300 0.006 0.000 0.984 48 R HN 0.436 nan 8.270 nan 0.000 0.448 49 T N -3.120 111.360 114.554 -0.123 0.000 3.084 49 T HA 0.007 4.394 4.350 0.061 0.000 0.270 49 T C 0.554 175.110 174.700 -0.241 0.000 1.008 49 T CA -0.277 61.691 62.100 -0.220 0.000 0.900 49 T CB 0.147 68.874 68.868 -0.235 0.000 1.084 49 T HN 0.623 nan 8.240 nan 0.000 0.538 50 D N 0.917 121.202 120.400 -0.192 0.000 2.379 50 D HA 0.104 4.781 4.640 0.061 0.000 0.208 50 D C 0.242 176.417 176.300 -0.208 0.000 1.065 50 D CA -0.154 53.741 54.000 -0.176 0.000 0.848 50 D CB -0.032 40.693 40.800 -0.126 0.000 0.949 50 D HN 0.338 nan 8.370 nan 0.000 0.509 51 V N 0.973 120.719 119.914 -0.280 0.000 2.435 51 V HA 0.579 4.735 4.120 0.061 0.000 0.290 51 V C 1.168 177.127 176.094 -0.224 0.000 1.030 51 V CA -0.805 61.289 62.300 -0.343 0.000 0.881 51 V CB 1.619 33.016 31.823 -0.711 0.000 0.983 51 V HN 0.204 nan 8.190 nan 0.000 0.445 52 G N 5.265 113.981 108.800 -0.140 0.000 3.003 52 G HA2 0.381 4.378 3.960 0.061 0.000 0.266 52 G HA3 0.381 4.378 3.960 0.061 0.000 0.266 52 G C -0.076 174.867 174.900 0.071 0.000 0.755 52 G CA -0.033 45.043 45.100 -0.040 0.000 2.061 52 G HN 0.701 nan 8.290 nan 0.000 0.599 53 I N -1.363 119.231 120.570 0.040 0.000 2.793 53 I HA 0.693 4.900 4.170 0.061 0.000 0.313 53 I C 0.327 176.476 176.117 0.053 0.000 0.998 53 I CA -1.323 60.071 61.300 0.157 0.000 1.140 53 I CB 1.909 40.033 38.000 0.208 0.000 1.327 53 I HN 0.002 nan 8.210 nan 0.000 0.491 54 S N 1.924 117.658 115.700 0.058 0.000 2.525 54 S HA 0.357 4.864 4.470 0.061 0.000 0.278 54 S C 0.993 175.618 174.600 0.041 0.000 1.234 54 S CA -0.350 57.877 58.200 0.045 0.000 1.058 54 S CB 1.199 64.416 63.200 0.027 0.000 0.983 54 S HN 0.938 nan 8.310 nan 0.000 0.495 55 V N 2.621 122.568 119.914 0.055 0.000 3.305 55 V HA 0.257 4.414 4.120 0.061 0.000 0.269 55 V C 0.563 176.691 176.094 0.056 0.000 1.157 55 V CA 0.861 63.188 62.300 0.046 0.000 1.157 55 V CB -1.629 30.230 31.823 0.060 0.000 0.772 55 V HN 0.867 nan 8.190 nan 0.000 0.498 56 S N -1.330 114.410 115.700 0.067 0.000 2.570 56 S HA 0.479 4.986 4.470 0.061 0.000 0.270 56 S C 0.308 174.931 174.600 0.039 0.000 1.149 56 S CA -0.390 57.840 58.200 0.051 0.000 0.837 56 S CB 1.836 65.069 63.200 0.056 0.000 1.124 56 S HN 0.185 nan 8.310 nan 0.000 0.465 57 R N 0.432 120.948 120.500 0.026 0.000 2.193 57 R HA -0.005 4.371 4.340 0.061 0.000 0.229 57 R C 1.976 178.284 176.300 0.014 0.000 1.110 57 R CA 1.629 57.734 56.100 0.008 0.000 0.988 57 R CB -1.073 29.242 30.300 0.025 0.000 0.871 57 R HN 0.885 nan 8.270 nan 0.000 0.458 58 G N -0.101 108.745 108.800 0.077 0.000 2.448 58 G HA2 -0.258 3.739 3.960 0.061 0.000 0.219 58 G HA3 -0.258 3.739 3.960 0.061 0.000 0.219 58 G C 1.441 176.496 174.900 0.258 0.000 1.127 58 G CA 0.638 45.853 45.100 0.191 0.000 0.766 58 G HN 0.431 nan 8.290 nan 0.000 0.552 59 A N 1.256 124.155 122.820 0.130 0.000 1.978 59 A HA 0.190 4.547 4.320 0.061 0.000 0.220 59 A C 2.792 180.176 177.584 -0.334 0.000 1.170 59 A CA 2.159 54.173 52.037 -0.039 0.000 0.636 59 A CB -0.693 18.315 19.000 0.013 0.000 0.810 59 A HN 0.786 nan 8.150 nan 0.000 0.448 60 A N -0.182 122.428 122.820 -0.350 0.000 1.978 60 A HA -0.185 4.172 4.320 0.061 0.000 0.220 60 A C 2.100 179.242 177.584 -0.736 0.000 1.170 60 A CA 1.824 53.456 52.037 -0.675 0.000 0.636 60 A CB -0.379 18.084 19.000 -0.894 0.000 0.810 60 A HN 0.595 nan 8.150 nan 0.000 0.448 61 K N -1.037 119.110 120.400 -0.422 0.000 2.031 61 K HA -0.039 4.318 4.320 0.061 0.000 0.205 61 K C 1.874 178.226 176.600 -0.414 0.000 1.049 61 K CA 1.372 57.489 56.287 -0.283 0.000 0.939 61 K CB -0.327 32.126 32.500 -0.079 0.000 0.717 61 K HN 0.456 nan 8.250 nan 0.000 0.438 62 I N 1.563 121.697 120.570 -0.727 0.000 2.315 62 I HA -0.220 3.987 4.170 0.061 0.000 0.248 62 I C 2.494 178.167 176.117 -0.739 0.000 1.117 62 I CA 1.135 61.845 61.300 -0.983 0.000 1.404 62 I CB -0.072 37.012 38.000 -1.526 0.000 1.071 62 I HN 0.042 nan 8.210 nan 0.000 0.419 63 R N -0.550 119.401 120.500 -0.915 0.000 2.083 63 R HA -0.277 4.100 4.340 0.061 0.000 0.237 63 R C 2.305 178.491 176.300 -0.191 0.000 1.137 63 R CA 2.306 57.989 56.100 -0.695 0.000 0.951 63 R CB -0.744 29.201 30.300 -0.593 0.000 0.851 63 R HN 0.565 nan 8.270 nan 0.000 0.434 64 W N 1.137 122.255 121.300 -0.304 0.000 2.354 64 W HA -0.179 4.512 4.660 0.051 0.000 0.315 64 W C 1.766 178.273 176.519 -0.021 0.000 1.206 64 W CA 1.556 58.855 57.345 -0.078 0.000 1.290 64 W CB -0.436 29.061 29.460 0.061 0.000 1.152 64 W HN 0.052 nan 8.180 nan 0.000 0.489 65 L N -0.430 120.863 121.223 0.117 0.000 2.012 65 L HA -0.312 4.065 4.340 0.061 0.000 0.210 65 L C 2.636 179.486 176.870 -0.033 0.000 1.073 65 L CA 2.003 56.863 54.840 0.033 0.000 0.748 65 L CB -1.312 40.717 42.059 -0.050 0.000 0.891 65 L HN 0.118 nan 8.230 nan 0.000 0.431 66 H N 0.332 119.308 119.070 -0.157 0.000 2.293 66 H HA -0.156 4.437 4.556 0.061 0.000 0.300 66 H C 2.141 177.395 175.328 -0.123 0.000 1.082 66 H CA 1.920 57.909 56.048 -0.098 0.000 1.308 66 H CB 0.044 29.828 29.762 0.036 0.000 1.375 66 H HN 0.292 nan 8.280 nan 0.000 0.495 67 E N -0.301 119.764 120.200 -0.226 0.000 2.150 67 E HA -0.126 4.261 4.350 0.061 0.000 0.193 67 E C 2.194 178.582 176.600 -0.353 0.000 0.985 67 E CA 0.453 56.671 56.400 -0.303 0.000 0.814 67 E CB 0.179 29.774 29.700 -0.176 0.000 0.752 67 E HN 0.291 nan 8.360 nan 0.000 0.466 68 R N -0.428 119.794 120.500 -0.463 0.000 2.235 68 R HA -0.023 4.354 4.340 0.061 0.000 0.213 68 R C 1.377 177.347 176.300 -0.551 0.000 1.059 68 R CA 0.924 56.678 56.100 -0.577 0.000 0.997 68 R CB -0.052 29.712 30.300 -0.894 0.000 0.884 68 R HN 0.361 nan 8.270 nan 0.000 0.462 69 G N -0.108 108.440 108.800 -0.419 0.000 2.131 69 G HA2 -0.295 3.702 3.960 0.061 0.000 0.223 69 G HA3 -0.295 3.702 3.960 0.061 0.000 0.223 69 G C 0.461 175.151 174.900 -0.349 0.000 0.990 69 G CA 0.171 45.062 45.100 -0.348 0.000 0.671 69 G HN 0.410 nan 8.290 nan 0.000 0.521 70 Y N -1.167 119.016 120.300 -0.195 0.000 2.516 70 Y HA 0.473 5.058 4.550 0.059 0.000 0.291 70 Y C 1.313 177.127 175.900 -0.143 0.000 1.131 70 Y CA 0.989 59.000 58.100 -0.148 0.000 1.281 70 Y CB 0.496 38.881 38.460 -0.125 0.000 1.013 70 Y HN 0.414 nan 8.280 nan 0.000 0.554 71 L N -0.283 120.946 121.223 0.010 0.000 2.505 71 L HA 0.412 4.789 4.340 0.061 0.000 0.266 71 L C -0.795 176.099 176.870 0.041 0.000 0.954 71 L CA -0.978 53.844 54.840 -0.029 0.000 0.852 71 L CB 1.477 43.507 42.059 -0.048 0.000 1.282 71 L HN -0.154 nan 8.230 nan 0.000 0.403 72 R N 5.082 125.579 120.500 -0.005 0.000 2.308 72 R HA 0.634 5.011 4.340 0.061 0.000 0.305 72 R C -1.176 175.113 176.300 -0.019 0.000 1.053 72 R CA -0.393 55.730 56.100 0.038 0.000 0.957 72 R CB 0.639 30.937 30.300 -0.002 0.000 1.022 72 R HN 0.769 nan 8.270 nan 0.000 0.461 73 I N 3.810 124.340 120.570 -0.066 0.000 2.354 73 I HA 0.264 4.471 4.170 0.061 0.000 0.286 73 I C -0.133 175.917 176.117 -0.112 0.000 1.007 73 I CA -0.381 60.815 61.300 -0.174 0.000 1.167 73 I CB 1.883 39.632 38.000 -0.419 0.000 1.320 73 I HN 0.601 nan 8.210 nan 0.000 0.458 74 T N 3.317 117.830 114.554 -0.068 0.000 2.821 74 T HA 0.670 5.057 4.350 0.061 0.000 0.306 74 T C 0.259 174.936 174.700 -0.039 0.000 1.313 74 T CA 0.642 62.714 62.100 -0.047 0.000 1.012 74 T CB 1.608 70.462 68.868 -0.024 0.000 1.298 74 T HN 1.008 nan 8.240 nan 0.000 0.502 75 G N 2.898 111.675 108.800 -0.039 0.000 2.591 75 G HA2 -0.262 3.735 3.960 0.061 0.000 0.298 75 G HA3 -0.262 3.735 3.960 0.061 0.000 0.298 75 G C -0.057 174.819 174.900 -0.041 0.000 1.195 75 G CA 0.590 45.670 45.100 -0.034 0.000 0.989 75 G HN 0.931 nan 8.290 nan 0.000 0.551 76 R N 0.013 120.495 120.500 -0.030 0.000 2.210 76 R HA 0.514 4.891 4.340 0.061 0.000 0.338 76 R C -0.378 175.911 176.300 -0.019 0.000 1.062 76 R CA -0.418 55.663 56.100 -0.032 0.000 0.902 76 R CB 0.528 30.812 30.300 -0.026 0.000 1.050 76 R HN 0.424 nan 8.270 nan 0.000 0.461 77 V N 6.813 126.706 119.914 -0.035 0.000 2.427 77 V HA 0.335 4.492 4.120 0.061 0.000 0.286 77 V C 0.059 176.142 176.094 -0.020 0.000 1.034 77 V CA -0.707 61.581 62.300 -0.020 0.000 0.893 77 V CB 1.581 33.380 31.823 -0.040 0.000 0.982 77 V HN 0.690 nan 8.190 nan 0.000 0.452 78 L N 3.884 125.120 121.223 0.022 0.000 2.313 78 L HA 0.554 4.930 4.340 0.061 0.000 0.283 78 L C -0.800 176.075 176.870 0.009 0.000 1.013 78 L CA -0.390 54.456 54.840 0.009 0.000 0.816 78 L CB 1.889 43.989 42.059 0.069 0.000 1.236 78 L HN 0.598 nan 8.230 nan 0.000 0.419 79 D N 4.851 125.235 120.400 -0.026 0.000 2.464 79 D HA 0.330 5.007 4.640 0.061 0.000 0.243 79 D C -0.768 175.507 176.300 -0.042 0.000 1.104 79 D CA -0.229 53.783 54.000 0.021 0.000 0.883 79 D CB 0.801 41.642 40.800 0.070 0.000 1.050 79 D HN 0.246 nan 8.370 nan 0.000 0.524 80 L N 2.899 124.062 121.223 -0.100 0.000 2.265 80 L HA 0.532 4.909 4.340 0.061 0.000 0.288 80 L C 1.274 178.059 176.870 -0.141 0.000 1.058 80 L CA -0.744 53.986 54.840 -0.183 0.000 0.809 80 L CB 1.369 43.202 42.059 -0.377 0.000 1.179 80 L HN 0.679 nan 8.230 nan 0.000 0.429 81 G N 2.127 110.855 108.800 -0.121 0.000 2.341 81 G HA2 -0.253 3.744 3.960 0.061 0.000 0.278 81 G HA3 -0.253 3.744 3.960 0.061 0.000 0.278 81 G C 0.716 175.543 174.900 -0.123 0.000 1.111 81 G CA 0.056 45.078 45.100 -0.130 0.000 0.982 81 G HN 0.979 nan 8.290 nan 0.000 0.502 82 C N -0.790 118.478 119.300 -0.054 0.000 2.456 82 C HA 0.504 5.001 4.460 0.061 0.000 0.279 82 C C 2.722 177.675 174.990 -0.061 0.000 1.427 82 C CA 0.736 59.741 59.018 -0.022 0.000 1.778 82 C CB -1.194 26.624 27.740 0.131 0.000 1.842 82 C HN 2.469 nan 8.230 nan 0.000 0.531 83 G N 1.610 110.366 108.800 -0.074 0.000 2.651 83 G HA2 -0.377 3.620 3.960 0.061 0.000 0.315 83 G HA3 -0.377 3.620 3.960 0.061 0.000 0.315 83 G C 1.049 175.875 174.900 -0.123 0.000 1.258 83 G CA 0.916 45.971 45.100 -0.076 0.000 1.002 83 G HN 0.562 nan 8.290 nan 0.000 0.551 84 R N 1.412 121.860 120.500 -0.087 0.000 2.120 84 R HA 0.219 4.596 4.340 0.061 0.000 0.234 84 R C 2.133 178.370 176.300 -0.105 0.000 1.123 84 R CA 1.614 57.660 56.100 -0.089 0.000 0.975 84 R CB -0.328 29.965 30.300 -0.012 0.000 0.866 84 R HN 1.989 nan 8.270 nan 0.000 0.446 85 G N -1.453 107.342 108.800 -0.008 0.000 2.148 85 G HA2 -0.168 3.829 3.960 0.061 0.000 0.157 85 G HA3 -0.168 3.829 3.960 0.061 0.000 0.157 85 G C 0.740 175.861 174.900 0.368 0.000 1.012 85 G CA -0.063 45.134 45.100 0.162 0.000 0.677 85 G HN 0.438 nan 8.290 nan 0.000 0.506 86 G N 0.053 109.027 108.800 0.290 0.000 2.469 86 G HA2 -0.159 3.838 3.960 0.061 0.000 0.219 86 G HA3 -0.159 3.838 3.960 0.061 0.000 0.219 86 G C 1.442 176.623 174.900 0.467 0.000 1.150 86 G CA 1.778 47.086 45.100 0.347 0.000 0.763 86 G HN 0.437 nan 8.290 nan 0.000 0.561 87 W N 1.126 122.499 121.300 0.122 0.000 2.418 87 W HA 0.169 4.865 4.660 0.061 0.000 0.292 87 W C 2.983 179.578 176.519 0.127 0.000 1.213 87 W CA 0.673 58.081 57.345 0.106 0.000 1.283 87 W CB -0.890 28.602 29.460 0.054 0.000 1.119 87 W HN 0.157 nan 8.180 nan 0.000 0.542 88 S N -0.595 115.300 115.700 0.325 0.000 2.348 88 S HA -0.223 4.284 4.470 0.061 0.000 0.221 88 S C 1.659 176.283 174.600 0.039 0.000 1.033 88 S CA 1.542 59.800 58.200 0.097 0.000 1.010 88 S CB -0.883 62.329 63.200 0.020 0.000 0.891 88 S HN 0.275 nan 8.310 nan 0.000 0.442 89 Y N -0.365 120.081 120.300 0.243 0.000 2.242 89 Y HA -0.163 4.424 4.550 0.062 0.000 0.291 89 Y C 2.326 178.308 175.900 0.137 0.000 1.137 89 Y CA 1.403 59.614 58.100 0.185 0.000 1.181 89 Y CB -0.409 38.177 38.460 0.209 0.000 0.989 89 Y HN 0.309 nan 8.280 nan 0.000 0.527 90 Y N 0.381 120.804 120.300 0.205 0.000 2.114 90 Y HA -0.308 4.277 4.550 0.058 0.000 0.284 90 Y C 2.440 178.341 175.900 0.002 0.000 1.143 90 Y CA 1.299 59.444 58.100 0.075 0.000 1.135 90 Y CB -0.711 37.751 38.460 0.003 0.000 0.980 90 Y HN 0.053 nan 8.280 nan 0.000 0.499 91 A N 0.637 123.470 122.820 0.021 0.000 1.908 91 A HA -0.184 4.172 4.320 0.061 0.000 0.218 91 A C 2.411 179.899 177.584 -0.159 0.000 1.181 91 A CA 2.134 54.098 52.037 -0.122 0.000 0.627 91 A CB -1.605 17.374 19.000 -0.035 0.000 0.818 91 A HN 0.645 nan 8.150 nan 0.000 0.445 92 A N -0.466 122.305 122.820 -0.083 0.000 2.019 92 A HA 0.192 4.549 4.320 0.061 0.000 0.219 92 A C 2.269 179.808 177.584 -0.074 0.000 1.164 92 A CA 1.829 53.823 52.037 -0.071 0.000 0.644 92 A CB -0.726 18.262 19.000 -0.020 0.000 0.805 92 A HN 1.121 nan 8.150 nan 0.000 0.449 93 A N -1.336 121.422 122.820 -0.102 0.000 2.208 93 A HA 0.153 4.510 4.320 0.061 0.000 0.209 93 A C 0.840 178.323 177.584 -0.168 0.000 1.161 93 A CA 0.182 52.152 52.037 -0.111 0.000 0.782 93 A CB -0.052 18.883 19.000 -0.108 0.000 0.816 93 A HN 0.451 nan 8.150 nan 0.000 0.477 94 Q N 0.119 119.787 119.800 -0.219 0.000 2.243 94 Q HA 0.265 4.642 4.340 0.061 0.000 0.252 94 Q C 0.376 176.311 176.000 -0.109 0.000 0.909 94 Q CA -0.167 55.520 55.803 -0.194 0.000 0.922 94 Q CB 1.190 29.760 28.738 -0.280 0.000 1.215 94 Q HN 0.409 nan 8.270 nan 0.000 0.427 95 K N 1.251 121.613 120.400 -0.065 0.000 2.074 95 K HA -0.175 4.182 4.320 0.061 0.000 0.209 95 K C 0.826 177.397 176.600 -0.048 0.000 1.048 95 K CA 1.281 57.539 56.287 -0.047 0.000 0.926 95 K CB 0.361 32.844 32.500 -0.029 0.000 0.713 95 K HN 0.428 nan 8.250 nan 0.000 0.444 96 E N 0.343 120.516 120.200 -0.046 0.000 2.474 96 E HA 0.051 4.438 4.350 0.061 0.000 0.195 96 E C -0.258 176.309 176.600 -0.055 0.000 1.039 96 E CA 0.090 56.465 56.400 -0.041 0.000 0.881 96 E CB 0.411 30.096 29.700 -0.025 0.000 0.970 96 E HN -0.031 nan 8.360 nan 0.000 0.486 97 V N 2.008 121.877 119.914 -0.075 0.000 2.461 97 V HA 0.153 4.310 4.120 0.061 0.000 0.275 97 V C 1.329 177.375 176.094 -0.080 0.000 1.047 97 V CA 0.188 62.438 62.300 -0.084 0.000 0.955 97 V CB 1.323 33.080 31.823 -0.111 0.000 0.988 97 V HN 0.109 nan 8.190 nan 0.000 0.471 98 M N 2.678 122.233 119.600 -0.074 0.000 2.615 98 M HA 0.166 4.683 4.480 0.061 0.000 0.262 98 M C 0.487 176.733 176.300 -0.090 0.000 1.198 98 M CA 0.472 55.727 55.300 -0.076 0.000 1.165 98 M CB 0.696 33.260 32.600 -0.061 0.000 1.310 98 M HN 0.759 nan 8.290 nan 0.000 0.494 99 S N -0.466 115.179 115.700 -0.092 0.000 2.537 99 S HA 0.674 5.180 4.470 0.061 0.000 0.270 99 S C -0.953 173.572 174.600 -0.124 0.000 1.142 99 S CA -0.941 57.192 58.200 -0.111 0.000 0.870 99 S CB 2.382 65.524 63.200 -0.097 0.000 1.112 99 S HN -0.065 nan 8.310 nan 0.000 0.466 100 V N 1.777 121.589 119.914 -0.170 0.000 2.531 100 V HA 0.719 4.876 4.120 0.061 0.000 0.301 100 V C -0.724 175.199 176.094 -0.285 0.000 1.034 100 V CA -0.583 61.594 62.300 -0.204 0.000 0.865 100 V CB 1.770 33.455 31.823 -0.230 0.000 0.995 100 V HN 0.964 nan 8.190 nan 0.000 0.424 101 K N 3.142 123.385 120.400 -0.263 0.000 2.394 101 K HA 0.727 5.084 4.320 0.061 0.000 0.260 101 K C -0.085 176.251 176.600 -0.439 0.000 0.967 101 K CA -0.112 55.944 56.287 -0.385 0.000 0.855 101 K CB 1.568 33.878 32.500 -0.317 0.000 1.101 101 K HN 0.864 nan 8.250 nan 0.000 0.433 102 G N 3.510 112.014 108.800 -0.493 0.000 2.372 102 G HA2 0.480 4.477 3.960 0.061 0.000 0.323 102 G HA3 0.480 4.477 3.960 0.061 0.000 0.323 102 G C -1.413 173.324 174.900 -0.271 0.000 1.152 102 G CA -0.383 44.582 45.100 -0.226 0.000 0.906 102 G HN 0.515 nan 8.290 nan 0.000 0.460 103 Y N 0.522 120.842 120.300 0.034 0.000 2.409 103 Y HA 0.687 5.274 4.550 0.062 0.000 0.343 103 Y C 0.628 176.507 175.900 -0.034 0.000 0.973 103 Y CA -0.594 57.513 58.100 0.011 0.000 1.064 103 Y CB 3.170 41.610 38.460 -0.033 0.000 1.207 103 Y HN 0.605 nan 8.280 nan 0.000 0.452 104 T N 2.369 117.007 114.554 0.139 0.000 2.821 104 T HA 0.348 4.735 4.350 0.061 0.000 0.306 104 T C 0.462 175.145 174.700 -0.027 0.000 1.313 104 T CA -0.520 61.586 62.100 0.010 0.000 1.012 104 T CB 1.079 69.938 68.868 -0.015 0.000 1.298 104 T HN 0.653 nan 8.240 nan 0.000 0.502 105 L N 1.974 123.130 121.223 -0.112 0.000 1.973 105 L HA 0.186 4.563 4.340 0.061 0.000 0.208 105 L C 2.252 179.073 176.870 -0.081 0.000 1.073 105 L CA 1.356 56.098 54.840 -0.163 0.000 0.746 105 L CB -0.731 41.086 42.059 -0.403 0.000 0.891 105 L HN 1.066 nan 8.230 nan 0.000 0.433 106 G N 0.707 109.485 108.800 -0.036 0.000 2.203 106 G HA2 -0.301 3.696 3.960 0.061 0.000 0.263 106 G HA3 -0.301 3.696 3.960 0.061 0.000 0.263 106 G C 0.327 175.243 174.900 0.028 0.000 1.012 106 G CA 0.753 45.862 45.100 0.015 0.000 0.749 106 G HN 0.507 nan 8.290 nan 0.000 0.512 107 I N -3.213 117.371 120.570 0.023 0.000 3.223 107 I HA 0.677 4.884 4.170 0.061 0.000 0.317 107 I C 0.829 177.024 176.117 0.131 0.000 1.050 107 I CA -1.078 60.252 61.300 0.050 0.000 1.069 107 I CB 0.708 38.714 38.000 0.009 0.000 1.406 107 I HN 0.167 nan 8.210 nan 0.000 0.596 108 E N 1.466 121.727 120.200 0.102 0.000 2.868 108 E HA 0.015 4.402 4.350 0.061 0.000 0.246 108 E C 0.920 177.581 176.600 0.102 0.000 0.962 108 E CA 1.025 57.477 56.400 0.087 0.000 0.955 108 E CB -0.285 29.449 29.700 0.057 0.000 0.903 108 E HN 1.057 nan 8.360 nan 0.000 0.524 109 G N 4.149 112.968 108.800 0.031 0.000 2.162 109 G HA2 -0.262 3.735 3.960 0.061 0.000 0.260 109 G HA3 -0.262 3.735 3.960 0.061 0.000 0.260 109 G C -0.114 174.663 174.900 -0.204 0.000 0.976 109 G CA 0.406 45.465 45.100 -0.068 0.000 0.655 109 G HN 0.767 nan 8.290 nan 0.000 0.533 110 H N 0.425 119.487 119.070 -0.013 0.000 2.524 110 H HA 0.357 4.950 4.556 0.061 0.000 0.353 110 H C -0.175 175.137 175.328 -0.028 0.000 1.136 110 H CA -0.787 55.248 56.048 -0.022 0.000 1.193 110 H CB 1.354 31.100 29.762 -0.027 0.000 1.558 110 H HN 0.250 nan 8.280 nan 0.000 0.515 111 E N 2.287 122.527 120.200 0.067 0.000 2.384 111 E HA 0.089 4.476 4.350 0.061 0.000 0.266 111 E C -0.167 176.432 176.600 -0.001 0.000 1.012 111 E CA 0.069 56.477 56.400 0.014 0.000 0.901 111 E CB 1.420 31.113 29.700 -0.012 0.000 0.967 111 E HN 0.409 nan 8.360 nan 0.000 0.435 112 K N 2.810 123.195 120.400 -0.025 0.000 2.098 112 K HA 0.361 4.718 4.320 0.061 0.000 0.258 112 K C -2.393 174.130 176.600 -0.128 0.000 0.973 112 K CA -1.934 54.319 56.287 -0.057 0.000 0.898 112 K CB 0.725 33.206 32.500 -0.031 0.000 1.057 112 K HN 0.154 nan 8.250 nan 0.000 0.447 113 P HA 0.020 nan 4.420 nan 0.000 0.265 113 P C -0.697 176.450 177.300 -0.255 0.000 1.193 113 P CA 0.371 63.173 63.100 -0.497 0.000 0.765 113 P CB 0.369 31.491 31.700 -0.963 0.000 0.823 114 I N 2.779 123.257 120.570 -0.154 0.000 2.385 114 I HA 0.191 4.397 4.170 0.061 0.000 0.294 114 I C 0.854 177.061 176.117 0.150 0.000 0.988 114 I CA -0.812 60.493 61.300 0.009 0.000 1.265 114 I CB 0.771 38.777 38.000 0.009 0.000 1.388 114 I HN 0.439 nan 8.210 nan 0.000 0.480 115 H N 6.728 125.836 119.070 0.064 0.000 2.767 115 H HA 0.499 5.093 4.556 0.063 0.000 0.316 115 H C -0.851 174.451 175.328 -0.043 0.000 1.059 115 H CA 0.071 56.182 56.048 0.104 0.000 1.461 115 H CB 0.823 30.609 29.762 0.041 0.000 1.475 115 H HN 0.478 nan 8.280 nan 0.000 0.531 116 M N 2.852 122.066 119.600 -0.643 0.000 2.622 116 M HA 0.274 4.790 4.480 0.061 0.000 0.276 116 M C -1.091 174.734 176.300 -0.792 0.000 1.265 116 M CA -0.225 54.576 55.300 -0.831 0.000 0.850 116 M CB 2.367 34.453 32.600 -0.856 0.000 1.720 116 M HN 0.777 nan 8.290 nan 0.000 0.465 117 Q N 0.625 120.021 119.800 -0.673 0.000 2.155 117 Q HA 0.258 4.635 4.340 0.061 0.000 0.273 117 Q C -0.493 175.446 176.000 -0.103 0.000 0.857 117 Q CA -0.298 55.090 55.803 -0.692 0.000 1.116 117 Q CB 0.348 28.547 28.738 -0.899 0.000 1.209 117 Q HN 0.887 nan 8.270 nan 0.000 0.460 118 T N -1.411 113.106 114.554 -0.062 0.000 2.855 118 T HA 0.141 4.527 4.350 0.061 0.000 0.314 118 T C 0.379 175.240 174.700 0.268 0.000 1.077 118 T CA -0.735 61.409 62.100 0.075 0.000 1.095 118 T CB 0.887 69.766 68.868 0.017 0.000 0.987 118 T HN 0.159 nan 8.240 nan 0.000 0.546 119 L N 2.247 123.578 121.223 0.181 0.000 2.615 119 L HA 0.354 4.731 4.340 0.061 0.000 0.284 119 L C 1.444 178.391 176.870 0.129 0.000 1.237 119 L CA 2.012 56.941 54.840 0.149 0.000 0.905 119 L CB -0.695 41.403 42.059 0.064 0.000 1.149 119 L HN 1.218 nan 8.230 nan 0.000 0.499 120 G N 4.205 113.030 108.800 0.041 0.000 2.143 120 G HA2 -0.302 3.695 3.960 0.061 0.000 0.248 120 G HA3 -0.302 3.695 3.960 0.061 0.000 0.248 120 G C 0.720 175.617 174.900 -0.004 0.000 0.991 120 G CA 0.647 45.716 45.100 -0.053 0.000 0.689 120 G HN 1.086 nan 8.290 nan 0.000 0.522 121 W N 1.377 122.739 121.300 0.105 0.000 2.387 121 W HA -0.202 4.493 4.660 0.060 0.000 0.272 121 W C 1.478 178.053 176.519 0.094 0.000 1.224 121 W CA 1.171 58.627 57.345 0.185 0.000 1.210 121 W CB -1.070 28.536 29.460 0.244 0.000 1.125 121 W HN 0.649 nan 8.180 nan 0.000 0.572 122 N N 2.569 120.859 118.700 -0.683 0.000 2.396 122 N HA -0.148 4.628 4.740 0.061 0.000 0.180 122 N C 1.777 177.099 175.510 -0.314 0.000 1.028 122 N CA 1.717 54.363 53.050 -0.674 0.000 0.893 122 N CB -0.835 37.100 38.487 -0.920 0.000 0.967 122 N HN 0.422 nan 8.380 nan 0.000 0.440 123 I N -2.705 117.724 120.570 -0.235 0.000 3.928 123 I HA 0.332 4.539 4.170 0.061 0.000 0.335 123 I C -0.614 175.387 176.117 -0.193 0.000 1.325 123 I CA -0.549 60.638 61.300 -0.187 0.000 1.107 123 I CB 0.273 38.174 38.000 -0.165 0.000 1.014 123 I HN -0.150 nan 8.210 nan 0.000 0.400 124 V N 2.330 122.121 119.914 -0.204 0.000 2.407 124 V HA 0.384 4.541 4.120 0.061 0.000 0.278 124 V C -0.067 175.795 176.094 -0.385 0.000 1.037 124 V CA -0.389 61.685 62.300 -0.375 0.000 0.900 124 V CB 1.292 32.809 31.823 -0.511 0.000 0.983 124 V HN 0.264 nan 8.190 nan 0.000 0.459 125 K N 4.499 124.615 120.400 -0.473 0.000 2.345 125 K HA 0.640 4.997 4.320 0.061 0.000 0.255 125 K C -1.478 174.819 176.600 -0.506 0.000 0.934 125 K CA -0.391 55.682 56.287 -0.356 0.000 0.801 125 K CB 2.004 34.383 32.500 -0.201 0.000 1.137 125 K HN 0.405 nan 8.250 nan 0.000 0.424 126 F N 1.685 121.572 119.950 -0.105 0.000 2.458 126 F HA 0.445 5.008 4.527 0.060 0.000 0.330 126 F C 0.171 175.928 175.800 -0.073 0.000 1.082 126 F CA -0.710 57.217 58.000 -0.122 0.000 0.995 126 F CB 1.685 40.650 39.000 -0.058 0.000 1.170 126 F HN 0.218 nan 8.300 nan 0.000 0.478 127 K N 3.051 123.543 120.400 0.154 0.000 2.613 127 K HA 0.254 4.611 4.320 0.061 0.000 0.248 127 K C -1.238 175.486 176.600 0.207 0.000 0.959 127 K CA -0.718 55.685 56.287 0.194 0.000 0.855 127 K CB 0.926 33.596 32.500 0.283 0.000 1.143 127 K HN 0.727 nan 8.250 nan 0.000 0.437 128 D N 2.834 123.314 120.400 0.133 0.000 2.478 128 D HA 0.150 4.827 4.640 0.061 0.000 0.274 128 D C -0.376 175.969 176.300 0.075 0.000 1.234 128 D CA -0.248 53.802 54.000 0.083 0.000 1.069 128 D CB 0.405 41.227 40.800 0.037 0.000 1.113 128 D HN 0.444 nan 8.370 nan 0.000 0.571 129 K N -1.823 118.595 120.400 0.031 0.000 3.016 129 K HA -0.119 4.238 4.320 0.061 0.000 0.262 129 K C -0.869 175.738 176.600 0.013 0.000 1.043 129 K CA 0.840 57.135 56.287 0.013 0.000 0.761 129 K CB -1.756 30.757 32.500 0.021 0.000 1.230 129 K HN 0.352 nan 8.250 nan 0.000 0.485 130 S N 0.633 116.342 115.700 0.015 0.000 2.596 130 S HA 0.278 4.785 4.470 0.061 0.000 0.318 130 S C -0.569 173.996 174.600 -0.059 0.000 1.097 130 S CA -0.944 57.259 58.200 0.005 0.000 1.080 130 S CB 1.152 64.410 63.200 0.097 0.000 0.991 130 S HN 0.281 nan 8.310 nan 0.000 0.471 131 N N 2.999 121.655 118.700 -0.074 0.000 2.437 131 N HA 0.091 4.868 4.740 0.061 0.000 0.243 131 N C 1.139 176.595 175.510 -0.090 0.000 1.041 131 N CA -0.552 52.425 53.050 -0.121 0.000 0.940 131 N CB 1.133 39.581 38.487 -0.065 0.000 1.133 131 N HN 0.463 nan 8.380 nan 0.000 0.506 132 V N 2.391 122.191 119.914 -0.191 0.000 2.913 132 V HA -0.049 4.108 4.120 0.061 0.000 0.260 132 V C 1.513 177.768 176.094 0.269 0.000 1.098 132 V CA 1.223 63.514 62.300 -0.016 0.000 1.121 132 V CB -1.221 30.469 31.823 -0.223 0.000 0.714 132 V HN 0.505 nan 8.190 nan 0.000 0.487 133 F N 2.111 122.152 119.950 0.150 0.000 2.456 133 F HA -0.016 4.548 4.527 0.061 0.000 0.298 133 F C 2.494 178.358 175.800 0.107 0.000 1.104 133 F CA 1.043 59.128 58.000 0.141 0.000 1.435 133 F CB -0.074 38.971 39.000 0.075 0.000 1.078 133 F HN 0.437 nan 8.300 nan 0.000 0.546 134 T N -3.170 111.523 114.554 0.233 0.000 2.958 134 T HA 0.202 4.589 4.350 0.061 0.000 0.256 134 T C 0.679 175.406 174.700 0.045 0.000 0.983 134 T CA -0.430 61.739 62.100 0.116 0.000 0.924 134 T CB -0.255 68.663 68.868 0.084 0.000 1.136 134 T HN 0.098 nan 8.240 nan 0.000 0.506 135 M N 1.320 120.949 119.600 0.049 0.000 2.207 135 M HA 0.500 5.016 4.480 0.061 0.000 0.311 135 M C -2.649 173.579 176.300 -0.121 0.000 1.127 135 M CA -1.680 53.603 55.300 -0.028 0.000 1.181 135 M CB -0.604 31.965 32.600 -0.051 0.000 1.409 135 M HN -0.258 nan 8.290 nan 0.000 0.461 136 P HA 0.109 nan 4.420 nan 0.000 0.268 136 P C -0.399 176.582 177.300 -0.532 0.000 1.205 136 P CA -0.104 62.838 63.100 -0.263 0.000 0.771 136 P CB 0.477 32.080 31.700 -0.162 0.000 0.858 137 T N -0.411 113.693 114.554 -0.750 0.000 2.788 137 T HA 0.505 4.892 4.350 0.061 0.000 0.280 137 T C -0.145 174.270 174.700 -0.475 0.000 0.984 137 T CA -0.574 60.782 62.100 -1.239 0.000 0.972 137 T CB 0.735 69.016 68.868 -0.978 0.000 1.039 137 T HN 0.628 nan 8.240 nan 0.000 0.530 138 E N -0.533 119.523 120.200 -0.240 0.000 2.407 138 E HA 0.512 4.899 4.350 0.061 0.000 0.279 138 E C -3.333 173.062 176.600 -0.342 0.000 1.012 138 E CA -2.511 53.836 56.400 -0.089 0.000 0.800 138 E CB 1.136 30.878 29.700 0.070 0.000 1.276 138 E HN 0.346 nan 8.360 nan 0.000 0.452 139 P HA 0.121 nan 4.420 nan 0.000 0.272 139 P C -0.928 176.236 177.300 -0.227 0.000 1.223 139 P CA -0.102 62.532 63.100 -0.776 0.000 0.784 139 P CB 0.763 32.221 31.700 -0.402 0.000 0.923 140 S N -0.534 115.097 115.700 -0.114 0.000 2.537 140 S HA 0.362 4.869 4.470 0.061 0.000 0.270 140 S C -0.053 174.570 174.600 0.038 0.000 1.142 140 S CA -0.694 57.513 58.200 0.012 0.000 0.870 140 S CB 1.467 64.721 63.200 0.090 0.000 1.112 140 S HN 0.293 nan 8.310 nan 0.000 0.466 141 D N 1.319 121.740 120.400 0.035 0.000 2.240 141 D HA 0.109 4.786 4.640 0.061 0.000 0.206 141 D C -0.097 176.245 176.300 0.069 0.000 0.963 141 D CA 1.070 55.098 54.000 0.046 0.000 0.863 141 D CB 0.272 41.084 40.800 0.020 0.000 0.973 141 D HN 0.621 nan 8.370 nan 0.000 0.501 142 T N 1.459 116.052 114.554 0.066 0.000 2.890 142 T HA 0.386 4.773 4.350 0.061 0.000 0.295 142 T C -0.795 173.979 174.700 0.123 0.000 0.993 142 T CA -0.577 61.573 62.100 0.083 0.000 0.979 142 T CB 2.119 71.001 68.868 0.023 0.000 0.967 142 T HN -0.140 nan 8.240 nan 0.000 0.441 143 L N 5.250 126.599 121.223 0.209 0.000 2.298 143 L HA 0.657 5.034 4.340 0.061 0.000 0.284 143 L C -1.358 175.673 176.870 0.269 0.000 1.013 143 L CA -0.579 54.403 54.840 0.238 0.000 0.824 143 L CB 0.525 42.773 42.059 0.315 0.000 1.221 143 L HN 0.590 nan 8.230 nan 0.000 0.418 144 L N 5.109 126.465 121.223 0.222 0.000 2.329 144 L HA 0.667 5.044 4.340 0.061 0.000 0.279 144 L C -0.786 176.236 176.870 0.254 0.000 1.014 144 L CA -0.650 54.387 54.840 0.328 0.000 0.814 144 L CB 1.913 44.230 42.059 0.429 0.000 1.257 144 L HN 0.698 nan 8.230 nan 0.000 0.424 145 C N 1.746 121.222 119.300 0.292 0.000 2.599 145 C HA 0.359 4.856 4.460 0.061 0.000 0.354 145 C C -0.235 174.777 174.990 0.037 0.000 1.092 145 C CA -0.515 58.561 59.018 0.097 0.000 1.280 145 C CB 1.046 28.842 27.740 0.094 0.000 1.829 145 C HN 0.919 nan 8.230 nan 0.000 0.454 146 D N 4.311 124.558 120.400 -0.254 0.000 2.755 146 D HA 0.372 5.049 4.640 0.061 0.000 0.257 146 D C 0.171 176.361 176.300 -0.185 0.000 1.291 146 D CA 0.003 53.784 54.000 -0.365 0.000 0.836 146 D CB -0.109 40.011 40.800 -1.133 0.000 1.059 146 D HN 0.667 nan 8.370 nan 0.000 0.486 147 I N 0.203 120.727 120.570 -0.077 0.000 2.428 147 I HA 0.558 4.765 4.170 0.061 0.000 0.289 147 I C 0.735 176.866 176.117 0.024 0.000 1.019 147 I CA -0.236 61.054 61.300 -0.017 0.000 1.351 147 I CB 1.774 39.792 38.000 0.030 0.000 1.412 147 I HN 0.163 nan 8.210 nan 0.000 0.513 148 G N 5.088 113.908 108.800 0.035 0.000 2.040 148 G HA2 0.013 4.010 3.960 0.061 0.000 0.195 148 G HA3 0.013 4.010 3.960 0.061 0.000 0.195 148 G C -1.148 173.778 174.900 0.043 0.000 2.245 148 G CA -0.786 44.337 45.100 0.039 0.000 0.911 148 G HN 0.630 nan 8.290 nan 0.000 0.566 149 E N 2.039 122.277 120.200 0.063 0.000 2.167 149 E HA 0.540 4.926 4.350 0.061 0.000 0.284 149 E C 0.595 177.233 176.600 0.063 0.000 1.016 149 E CA -0.454 55.982 56.400 0.060 0.000 0.817 149 E CB 0.748 30.490 29.700 0.069 0.000 1.080 149 E HN 0.312 nan 8.360 nan 0.000 0.397 150 S N 2.210 117.953 115.700 0.071 0.000 2.576 150 S HA 0.183 4.690 4.470 0.061 0.000 0.272 150 S C -0.255 174.388 174.600 0.073 0.000 1.352 150 S CA -0.225 58.031 58.200 0.092 0.000 1.021 150 S CB 1.163 64.434 63.200 0.119 0.000 0.887 150 S HN 0.512 nan 8.310 nan 0.000 0.542 151 S N -0.082 115.667 115.700 0.081 0.000 2.537 151 S HA 0.347 4.854 4.470 0.061 0.000 0.270 151 S C 0.844 175.482 174.600 0.063 0.000 1.142 151 S CA -0.193 58.042 58.200 0.059 0.000 0.870 151 S CB 1.198 64.427 63.200 0.049 0.000 1.112 151 S HN 0.733 nan 8.310 nan 0.000 0.466 152 S N 2.685 118.406 115.700 0.036 0.000 2.474 152 S HA -0.026 4.481 4.470 0.061 0.000 0.235 152 S C 0.629 175.251 174.600 0.038 0.000 0.997 152 S CA 0.625 58.840 58.200 0.024 0.000 0.949 152 S CB -0.511 62.687 63.200 -0.004 0.000 0.766 152 S HN 0.642 nan 8.310 nan 0.000 0.517 153 N N 2.896 121.623 118.700 0.044 0.000 2.420 153 N HA 0.287 5.064 4.740 0.061 0.000 0.249 153 N C -1.873 173.686 175.510 0.081 0.000 1.033 153 N CA -2.298 50.783 53.050 0.050 0.000 0.944 153 N CB 1.628 40.133 38.487 0.030 0.000 1.113 153 N HN 0.058 nan 8.380 nan 0.000 0.502 154 P HA -0.114 nan 4.420 nan 0.000 0.220 154 P C 1.405 178.778 177.300 0.122 0.000 1.148 154 P CA 0.551 63.789 63.100 0.230 0.000 0.803 154 P CB 0.586 32.484 31.700 0.331 0.000 0.782 155 L N -0.787 120.465 121.223 0.048 0.000 2.141 155 L HA -0.081 4.296 4.340 0.061 0.000 0.209 155 L C 2.720 179.535 176.870 -0.092 0.000 1.094 155 L CA 1.307 56.110 54.840 -0.062 0.000 0.763 155 L CB -1.601 40.448 42.059 -0.017 0.000 0.908 155 L HN -0.175 nan 8.230 nan 0.000 0.437 156 V N -0.588 119.307 119.914 -0.033 0.000 2.358 156 V HA -0.263 3.894 4.120 0.061 0.000 0.246 156 V C 2.382 178.451 176.094 -0.041 0.000 1.047 156 V CA 1.555 63.838 62.300 -0.027 0.000 1.035 156 V CB -0.458 31.368 31.823 0.005 0.000 0.658 156 V HN 0.485 nan 8.190 nan 0.000 0.452 157 E N -0.130 120.057 120.200 -0.021 0.000 2.110 157 E HA -0.256 4.131 4.350 0.061 0.000 0.193 157 E C 2.404 178.920 176.600 -0.141 0.000 0.988 157 E CA 1.188 57.575 56.400 -0.021 0.000 0.804 157 E CB -0.232 29.515 29.700 0.079 0.000 0.745 157 E HN 0.465 nan 8.360 nan 0.000 0.458 158 R N 1.148 121.436 120.500 -0.353 0.000 2.080 158 R HA -0.201 4.176 4.340 0.061 0.000 0.236 158 R C 1.576 177.711 176.300 -0.275 0.000 1.137 158 R CA 2.121 57.880 56.100 -0.568 0.000 0.943 158 R CB -0.116 29.625 30.300 -0.931 0.000 0.846 158 R HN 0.066 nan 8.270 nan 0.000 0.431 159 D N -0.105 120.175 120.400 -0.200 0.000 2.144 159 D HA -0.128 4.549 4.640 0.061 0.000 0.199 159 D C 2.133 178.365 176.300 -0.112 0.000 0.984 159 D CA 1.120 55.039 54.000 -0.134 0.000 0.834 159 D CB -0.178 40.561 40.800 -0.100 0.000 0.955 159 D HN 0.295 nan 8.370 nan 0.000 0.465 160 R N 0.039 120.490 120.500 -0.082 0.000 2.073 160 R HA -0.071 4.306 4.340 0.061 0.000 0.234 160 R C 2.307 178.577 176.300 -0.051 0.000 1.134 160 R CA 1.543 57.617 56.100 -0.043 0.000 0.952 160 R CB -0.493 29.812 30.300 0.008 0.000 0.850 160 R HN 0.149 nan 8.270 nan 0.000 0.433 161 T N 1.135 115.648 114.554 -0.069 0.000 2.708 161 T HA -0.142 4.245 4.350 0.061 0.000 0.266 161 T C 1.856 176.512 174.700 -0.073 0.000 1.037 161 T CA 1.203 63.262 62.100 -0.067 0.000 1.146 161 T CB -0.066 68.745 68.868 -0.094 0.000 0.865 161 T HN 0.077 nan 8.240 nan 0.000 0.435 162 M N 1.053 120.594 119.600 -0.099 0.000 2.108 162 M HA -0.064 4.453 4.480 0.061 0.000 0.261 162 M C 2.281 178.518 176.300 -0.105 0.000 1.066 162 M CA 1.557 56.802 55.300 -0.092 0.000 1.107 162 M CB -1.020 31.520 32.600 -0.102 0.000 1.356 162 M HN 0.106 nan 8.290 nan 0.000 0.406 163 K N 0.360 120.658 120.400 -0.170 0.000 2.057 163 K HA -0.067 4.290 4.320 0.061 0.000 0.207 163 K C 1.825 178.246 176.600 -0.299 0.000 1.049 163 K CA 1.165 57.256 56.287 -0.327 0.000 0.931 163 K CB -0.467 31.721 32.500 -0.519 0.000 0.714 163 K HN 0.133 nan 8.250 nan 0.000 0.440 164 V N 1.037 120.886 119.914 -0.108 0.000 2.343 164 V HA -0.242 3.915 4.120 0.061 0.000 0.247 164 V C 2.259 178.438 176.094 0.142 0.000 1.051 164 V CA 1.848 64.210 62.300 0.103 0.000 1.036 164 V CB -0.412 31.489 31.823 0.129 0.000 0.654 164 V HN 0.291 nan 8.190 nan 0.000 0.451 165 L N -0.535 120.739 121.223 0.085 0.000 2.093 165 L HA -0.168 4.209 4.340 0.061 0.000 0.208 165 L C 2.535 179.527 176.870 0.204 0.000 1.085 165 L CA 1.563 56.494 54.840 0.152 0.000 0.755 165 L CB -0.633 41.458 42.059 0.054 0.000 0.904 165 L HN 0.372 nan 8.230 nan 0.000 0.435 166 E N 0.150 120.402 120.200 0.087 0.000 2.077 166 E HA -0.244 4.143 4.350 0.061 0.000 0.193 166 E C 1.854 178.520 176.600 0.111 0.000 0.989 166 E CA 1.481 57.920 56.400 0.065 0.000 0.800 166 E CB -0.136 29.552 29.700 -0.019 0.000 0.746 166 E HN 0.382 nan 8.360 nan 0.000 0.452 167 N N 0.211 118.995 118.700 0.140 0.000 2.244 167 N HA -0.177 4.600 4.740 0.061 0.000 0.183 167 N C 1.540 177.286 175.510 0.394 0.000 1.016 167 N CA 0.664 53.890 53.050 0.292 0.000 0.866 167 N CB -0.168 38.578 38.487 0.431 0.000 0.980 167 N HN 0.103 nan 8.380 nan 0.000 0.430 168 F N 1.636 121.703 119.950 0.196 0.000 2.065 168 F HA -0.157 4.407 4.527 0.062 0.000 0.298 168 F C 2.195 178.067 175.800 0.120 0.000 1.112 168 F CA 1.822 59.912 58.000 0.150 0.000 1.212 168 F CB -0.692 38.366 39.000 0.096 0.000 0.975 168 F HN 0.174 nan 8.300 nan 0.000 0.476 169 E N -0.096 120.008 120.200 -0.159 0.000 2.153 169 E HA -0.246 4.141 4.350 0.061 0.000 0.194 169 E C 2.480 178.978 176.600 -0.171 0.000 0.988 169 E CA 0.833 57.063 56.400 -0.283 0.000 0.811 169 E CB -0.202 29.508 29.700 0.017 0.000 0.746 169 E HN 0.435 nan 8.360 nan 0.000 0.466 170 R N -0.708 119.778 120.500 -0.024 0.000 2.092 170 R HA -0.141 4.236 4.340 0.061 0.000 0.231 170 R C 1.602 177.858 176.300 -0.074 0.000 1.119 170 R CA 1.536 57.616 56.100 -0.034 0.000 0.970 170 R CB -0.144 30.175 30.300 0.033 0.000 0.864 170 R HN 0.217 nan 8.270 nan 0.000 0.440 171 W N 1.138 122.387 121.300 -0.085 0.000 2.576 171 W HA 0.119 4.816 4.660 0.063 0.000 0.270 171 W C 0.601 177.117 176.519 -0.005 0.000 1.255 171 W CA 0.171 57.518 57.345 0.003 0.000 1.314 171 W CB 0.235 29.735 29.460 0.068 0.000 1.101 171 W HN -0.131 nan 8.180 nan 0.000 0.595 172 K N 1.273 121.625 120.400 -0.079 0.000 2.412 172 K HA 0.005 4.362 4.320 0.061 0.000 0.284 172 K C -0.659 175.869 176.600 -0.121 0.000 1.046 172 K CA 0.101 56.243 56.287 -0.242 0.000 0.999 172 K CB 0.205 32.176 32.500 -0.881 0.000 0.941 172 K HN -0.060 nan 8.250 nan 0.000 0.474 173 H N 0.797 119.806 119.070 -0.101 0.000 2.559 173 H HA 0.043 4.636 4.556 0.061 0.000 0.343 173 H C 1.492 176.797 175.328 -0.039 0.000 1.209 173 H CA -0.259 55.758 56.048 -0.053 0.000 1.287 173 H CB 1.369 31.128 29.762 -0.004 0.000 1.650 173 H HN 0.363 nan 8.280 nan 0.000 0.567 174 V N -0.281 119.693 119.914 0.100 0.000 2.380 174 V HA -0.259 3.898 4.120 0.061 0.000 0.251 174 V C 1.572 177.727 176.094 0.102 0.000 1.063 174 V CA 2.088 64.440 62.300 0.087 0.000 1.055 174 V CB -0.520 31.347 31.823 0.073 0.000 0.657 174 V HN 0.871 nan 8.190 nan 0.000 0.455 175 N N 0.399 119.167 118.700 0.114 0.000 2.461 175 N HA -0.059 4.717 4.740 0.061 0.000 0.188 175 N C 0.602 176.172 175.510 0.100 0.000 1.134 175 N CA 0.909 54.014 53.050 0.093 0.000 0.878 175 N CB -0.716 37.812 38.487 0.069 0.000 0.972 175 N HN 0.566 nan 8.380 nan 0.000 0.456 176 T N 1.594 116.219 114.554 0.118 0.000 3.842 176 T HA 0.128 4.515 4.350 0.061 0.000 0.267 176 T C 0.739 175.560 174.700 0.202 0.000 1.173 176 T CA -0.168 62.019 62.100 0.145 0.000 1.142 176 T CB 0.248 69.196 68.868 0.134 0.000 1.191 176 T HN 0.277 nan 8.240 nan 0.000 0.895 177 E N 1.674 121.972 120.200 0.164 0.000 2.299 177 E HA 0.019 4.406 4.350 0.061 0.000 0.193 177 E C 0.474 177.143 176.600 0.115 0.000 0.998 177 E CA 0.379 56.874 56.400 0.158 0.000 0.851 177 E CB 0.302 30.056 29.700 0.090 0.000 0.795 177 E HN 0.490 nan 8.360 nan 0.000 0.492 178 N N 0.648 119.410 118.700 0.103 0.000 2.342 178 N HA 0.365 5.142 4.740 0.061 0.000 0.293 178 N C -0.859 174.718 175.510 0.111 0.000 1.026 178 N CA -0.275 52.755 53.050 -0.034 0.000 0.857 178 N CB 1.533 40.003 38.487 -0.029 0.000 1.256 178 N HN -0.058 nan 8.380 nan 0.000 0.484 179 F N -1.302 118.665 119.950 0.028 0.000 2.693 179 F HA 0.661 5.225 4.527 0.062 0.000 0.309 179 F C -1.083 174.694 175.800 -0.037 0.000 1.129 179 F CA -1.157 56.868 58.000 0.041 0.000 0.948 179 F CB 1.334 40.418 39.000 0.141 0.000 1.315 179 F HN 0.403 nan 8.300 nan 0.000 0.447 180 C N 2.915 122.377 119.300 0.271 0.000 2.727 180 C HA 0.804 5.301 4.460 0.061 0.000 0.369 180 C C -1.696 173.513 174.990 0.365 0.000 1.067 180 C CA -0.360 58.802 59.018 0.240 0.000 1.273 180 C CB 0.404 28.217 27.740 0.122 0.000 1.778 180 C HN 0.849 nan 8.230 nan 0.000 0.467 181 V N 6.298 126.393 119.914 0.301 0.000 2.483 181 V HA 0.429 4.586 4.120 0.061 0.000 0.297 181 V C 0.147 176.357 176.094 0.193 0.000 1.027 181 V CA -0.668 61.752 62.300 0.200 0.000 0.855 181 V CB 1.677 33.448 31.823 -0.087 0.000 0.995 181 V HN 0.852 nan 8.190 nan 0.000 0.424 182 K N 3.304 123.770 120.400 0.109 0.000 2.484 182 K HA 0.267 4.624 4.320 0.061 0.000 0.280 182 K C -0.745 175.737 176.600 -0.198 0.000 1.013 182 K CA -0.018 56.080 56.287 -0.315 0.000 1.029 182 K CB 0.716 33.073 32.500 -0.239 0.000 0.902 182 K HN 0.525 nan 8.250 nan 0.000 0.481 183 V N 7.675 127.426 119.914 -0.272 0.000 2.266 183 V HA 0.023 4.180 4.120 0.061 0.000 0.271 183 V C 0.990 176.993 176.094 -0.151 0.000 1.032 183 V CA -0.561 61.650 62.300 -0.147 0.000 0.806 183 V CB 0.694 32.461 31.823 -0.094 0.000 1.052 183 V HN 0.839 nan 8.190 nan 0.000 0.449 184 L N 4.849 126.007 121.223 -0.108 0.000 1.989 184 L HA 0.061 4.438 4.340 0.061 0.000 0.211 184 L C 1.400 178.246 176.870 -0.040 0.000 1.071 184 L CA 2.483 57.289 54.840 -0.056 0.000 0.749 184 L CB 0.007 42.057 42.059 -0.014 0.000 0.890 184 L HN 0.665 nan 8.230 nan 0.000 0.431 185 A N -0.881 121.871 122.820 -0.115 0.000 2.978 185 A HA 0.553 4.910 4.320 0.061 0.000 0.341 185 A C -1.974 175.348 177.584 -0.437 0.000 1.105 185 A CA -0.839 51.012 52.037 -0.309 0.000 0.819 185 A CB 0.017 18.908 19.000 -0.181 0.000 1.080 185 A HN 0.284 nan 8.150 nan 0.000 0.476 186 P HA -0.120 nan 4.420 nan 0.000 0.233 186 P C 0.754 177.911 177.300 -0.239 0.000 1.167 186 P CA 1.014 63.981 63.100 -0.222 0.000 0.770 186 P CB -0.269 31.383 31.700 -0.081 0.000 0.837 187 Y N -2.413 117.727 120.300 -0.268 0.000 2.517 187 Y HA 0.182 4.768 4.550 0.061 0.000 0.281 187 Y C 1.263 177.040 175.900 -0.205 0.000 1.125 187 Y CA -0.599 57.329 58.100 -0.285 0.000 1.283 187 Y CB -1.753 36.436 38.460 -0.453 0.000 1.042 187 Y HN -0.068 nan 8.280 nan 0.000 0.547 188 H N 3.156 122.097 119.070 -0.215 0.000 3.004 188 H HA 0.017 4.610 4.556 0.061 0.000 0.316 188 H C -1.616 173.688 175.328 -0.040 0.000 1.014 188 H CA -1.099 54.904 56.048 -0.075 0.000 1.454 188 H CB 0.999 30.669 29.762 -0.152 0.000 1.472 188 H HN 0.129 nan 8.280 nan 0.000 0.571 189 P HA -0.193 nan 4.420 nan 0.000 0.216 189 P C 1.057 178.379 177.300 0.036 0.000 1.154 189 P CA 1.283 64.418 63.100 0.058 0.000 0.865 189 P CB 0.383 32.117 31.700 0.057 0.000 0.789 190 D N -1.240 119.182 120.400 0.037 0.000 2.144 190 D HA -0.102 4.575 4.640 0.061 0.000 0.199 190 D C 1.970 178.259 176.300 -0.018 0.000 0.984 190 D CA 0.963 54.963 54.000 -0.000 0.000 0.834 190 D CB -0.711 40.075 40.800 -0.023 0.000 0.955 190 D HN 0.021 nan 8.370 nan 0.000 0.465 191 V N 1.358 121.263 119.914 -0.015 0.000 2.379 191 V HA -0.169 3.988 4.120 0.061 0.000 0.245 191 V C 2.483 178.549 176.094 -0.047 0.000 1.044 191 V CA 0.754 63.026 62.300 -0.045 0.000 1.036 191 V CB -0.163 31.623 31.823 -0.062 0.000 0.664 191 V HN 0.168 nan 8.190 nan 0.000 0.453 192 I N 0.313 120.868 120.570 -0.025 0.000 2.163 192 I HA -0.283 3.924 4.170 0.061 0.000 0.243 192 I C 2.564 178.667 176.117 -0.022 0.000 1.085 192 I CA 2.014 63.303 61.300 -0.019 0.000 1.347 192 I CB -1.032 36.971 38.000 0.005 0.000 1.044 192 I HN 0.516 nan 8.210 nan 0.000 0.408 193 E N 1.056 121.247 120.200 -0.014 0.000 2.077 193 E HA -0.299 4.088 4.350 0.061 0.000 0.193 193 E C 2.166 178.749 176.600 -0.028 0.000 0.989 193 E CA 1.592 57.984 56.400 -0.015 0.000 0.800 193 E CB 0.084 29.779 29.700 -0.008 0.000 0.746 193 E HN 0.168 nan 8.360 nan 0.000 0.452 194 K N 0.732 121.110 120.400 -0.037 0.000 2.026 194 K HA -0.117 4.240 4.320 0.061 0.000 0.208 194 K C 2.105 178.660 176.600 -0.075 0.000 1.048 194 K CA 1.230 57.491 56.287 -0.043 0.000 0.929 194 K CB -0.437 32.038 32.500 -0.041 0.000 0.713 194 K HN 0.163 nan 8.250 nan 0.000 0.439 195 L N 0.416 121.566 121.223 -0.122 0.000 2.046 195 L HA -0.173 4.204 4.340 0.061 0.000 0.208 195 L C 2.332 179.112 176.870 -0.149 0.000 1.077 195 L CA 1.550 56.252 54.840 -0.231 0.000 0.747 195 L CB -0.363 41.565 42.059 -0.219 0.000 0.896 195 L HN 0.319 nan 8.230 nan 0.000 0.432 196 E N -0.284 119.877 120.200 -0.065 0.000 2.077 196 E HA -0.216 4.171 4.350 0.061 0.000 0.193 196 E C 2.366 178.956 176.600 -0.017 0.000 0.989 196 E CA 1.018 57.407 56.400 -0.019 0.000 0.800 196 E CB 0.018 29.716 29.700 -0.003 0.000 0.746 196 E HN 0.394 nan 8.360 nan 0.000 0.452 197 R N 0.259 120.741 120.500 -0.029 0.000 2.092 197 R HA -0.058 4.319 4.340 0.061 0.000 0.231 197 R C 2.475 178.750 176.300 -0.042 0.000 1.119 197 R CA 0.720 56.801 56.100 -0.032 0.000 0.970 197 R CB -0.230 30.053 30.300 -0.028 0.000 0.864 197 R HN 0.185 nan 8.270 nan 0.000 0.440 198 L N 0.596 121.814 121.223 -0.009 0.000 2.046 198 L HA -0.223 4.154 4.340 0.061 0.000 0.208 198 L C 2.779 179.736 176.870 0.145 0.000 1.077 198 L CA 1.442 56.342 54.840 0.100 0.000 0.747 198 L CB -0.461 41.687 42.059 0.148 0.000 0.896 198 L HN 0.273 nan 8.230 nan 0.000 0.432 199 Q N 0.282 120.160 119.800 0.129 0.000 2.170 199 Q HA -0.195 4.181 4.340 0.061 0.000 0.203 199 Q C 2.349 178.421 176.000 0.120 0.000 0.976 199 Q CA 1.221 57.163 55.803 0.232 0.000 0.858 199 Q CB -0.010 28.837 28.738 0.182 0.000 0.907 199 Q HN 0.523 nan 8.270 nan 0.000 0.433 200 L N -0.162 121.073 121.223 0.021 0.000 2.191 200 L HA -0.187 4.190 4.340 0.061 0.000 0.212 200 L C 2.405 179.221 176.870 -0.091 0.000 1.103 200 L CA 1.219 56.046 54.840 -0.022 0.000 0.769 200 L CB -0.170 41.865 42.059 -0.040 0.000 0.908 200 L HN 0.206 nan 8.230 nan 0.000 0.438 201 R N -1.497 118.857 120.500 -0.244 0.000 2.123 201 R HA 0.070 4.447 4.340 0.061 0.000 0.209 201 R C 1.367 177.421 176.300 -0.411 0.000 1.078 201 R CA 0.732 56.518 56.100 -0.524 0.000 1.028 201 R CB 0.113 29.748 30.300 -1.109 0.000 0.939 201 R HN 0.190 nan 8.270 nan 0.000 0.463 202 F N -0.118 119.960 119.950 0.213 0.000 2.706 202 F HA 0.390 4.954 4.527 0.061 0.000 0.313 202 F C 1.361 177.377 175.800 0.360 0.000 1.096 202 F CA 0.063 58.235 58.000 0.286 0.000 1.219 202 F CB 0.249 39.433 39.000 0.306 0.000 1.051 202 F HN 0.180 nan 8.300 nan 0.000 0.568 203 G N 0.812 109.860 108.800 0.414 0.000 2.547 203 G HA2 0.188 4.185 3.960 0.061 0.000 0.271 203 G HA3 0.188 4.185 3.960 0.061 0.000 0.271 203 G C 0.647 175.832 174.900 0.475 0.000 1.209 203 G CA 0.012 45.324 45.100 0.353 0.000 0.959 203 G HN 1.349 nan 8.290 nan 0.000 0.563 204 G N -2.083 106.911 108.800 0.324 0.000 2.693 204 G HA2 0.537 4.534 3.960 0.061 0.000 0.226 204 G HA3 0.537 4.534 3.960 0.061 0.000 0.226 204 G C 1.047 176.154 174.900 0.345 0.000 1.354 204 G CA 0.762 46.016 45.100 0.256 0.000 0.873 204 G HN 3.030 nan 8.290 nan 0.000 0.562 205 G N -1.865 107.155 108.800 0.365 0.000 2.495 205 G HA2 0.669 4.666 3.960 0.061 0.000 0.294 205 G HA3 0.669 4.666 3.960 0.061 0.000 0.294 205 G C -1.455 173.671 174.900 0.378 0.000 1.397 205 G CA 0.066 45.379 45.100 0.355 0.000 0.790 205 G HN 1.530 nan 8.290 nan 0.000 0.486 206 I N -0.063 120.671 120.570 0.272 0.000 2.530 206 I HA 0.788 4.995 4.170 0.061 0.000 0.297 206 I C -0.916 175.276 176.117 0.125 0.000 1.011 206 I CA -1.172 60.262 61.300 0.223 0.000 1.107 206 I CB 1.946 40.050 38.000 0.174 0.000 1.285 206 I HN 0.490 nan 8.210 nan 0.000 0.436 207 V N 6.822 126.789 119.914 0.089 0.000 2.925 207 V HA 0.599 4.756 4.120 0.061 0.000 0.311 207 V C -1.102 175.021 176.094 0.048 0.000 1.104 207 V CA -0.702 61.594 62.300 -0.006 0.000 0.954 207 V CB 2.230 33.877 31.823 -0.293 0.000 1.022 207 V HN 0.819 nan 8.190 nan 0.000 0.427 208 R N 4.189 124.687 120.500 -0.003 0.000 2.229 208 R HA 0.633 5.010 4.340 0.061 0.000 0.328 208 R C -1.402 174.795 176.300 -0.170 0.000 1.009 208 R CA -0.231 55.844 56.100 -0.042 0.000 0.864 208 R CB 1.250 31.492 30.300 -0.097 0.000 1.085 208 R HN 0.547 nan 8.270 nan 0.000 0.453 209 V N 8.606 128.425 119.914 -0.160 0.000 2.461 209 V HA 0.253 4.410 4.120 0.061 0.000 0.275 209 V C -1.325 174.467 176.094 -0.502 0.000 1.047 209 V CA -1.403 60.607 62.300 -0.483 0.000 0.955 209 V CB 1.547 33.261 31.823 -0.183 0.000 0.988 209 V HN 0.867 nan 8.190 nan 0.000 0.471 210 P HA -0.074 nan 4.420 nan 0.000 0.228 210 P C 1.128 178.092 177.300 -0.561 0.000 1.151 210 P CA 1.083 63.800 63.100 -0.638 0.000 0.770 210 P CB 0.107 31.356 31.700 -0.752 0.000 0.786 211 F N -0.079 119.638 119.950 -0.389 0.000 2.710 211 F HA 0.050 4.605 4.527 0.047 0.000 0.298 211 F C 1.396 177.111 175.800 -0.140 0.000 1.137 211 F CA 0.328 58.194 58.000 -0.224 0.000 1.444 211 F CB -0.556 38.333 39.000 -0.184 0.000 1.111 211 F HN -0.242 nan 8.300 nan 0.000 0.580 212 S N 1.706 117.406 115.700 0.001 0.000 2.549 212 S HA 0.154 4.661 4.470 0.061 0.000 0.283 212 S C 0.590 175.152 174.600 -0.064 0.000 1.320 212 S CA -0.661 57.547 58.200 0.012 0.000 1.058 212 S CB 0.384 63.597 63.200 0.021 0.000 0.882 212 S HN 0.092 nan 8.310 nan 0.000 0.498 213 R N 2.417 122.895 120.500 -0.037 0.000 2.694 213 R HA 0.117 4.494 4.340 0.061 0.000 0.268 213 R C 0.765 176.987 176.300 -0.130 0.000 1.061 213 R CA -0.422 55.620 56.100 -0.098 0.000 1.133 213 R CB 0.132 30.397 30.300 -0.059 0.000 1.020 213 R HN 0.592 nan 8.270 nan 0.000 0.475 214 N N 0.574 119.112 118.700 -0.269 0.000 2.573 214 N HA -0.105 4.672 4.740 0.061 0.000 0.187 214 N C 1.065 176.603 175.510 0.046 0.000 1.107 214 N CA 1.015 53.873 53.050 -0.321 0.000 0.918 214 N CB 0.006 37.939 38.487 -0.923 0.000 0.966 214 N HN 0.516 nan 8.380 nan 0.000 0.448 215 S N -1.699 114.036 115.700 0.060 0.000 2.603 215 S HA 0.048 4.555 4.470 0.061 0.000 0.220 215 S C 0.874 175.794 174.600 0.534 0.000 0.967 215 S CA -0.229 58.159 58.200 0.313 0.000 0.920 215 S CB 0.217 63.491 63.200 0.123 0.000 0.773 215 S HN 0.147 nan 8.310 nan 0.000 0.529 216 T N 0.235 115.039 114.554 0.417 0.000 2.893 216 T HA 0.324 4.711 4.350 0.061 0.000 0.293 216 T C -0.423 174.332 174.700 0.093 0.000 1.027 216 T CA -0.661 61.670 62.100 0.385 0.000 0.988 216 T CB 1.353 70.354 68.868 0.221 0.000 1.043 216 T HN 0.247 nan 8.240 nan 0.000 0.461 217 H N 2.860 121.878 119.070 -0.087 0.000 2.517 217 H HA 0.224 4.817 4.556 0.062 0.000 0.282 217 H C 0.604 175.854 175.328 -0.130 0.000 1.023 217 H CA -0.049 55.786 56.048 -0.355 0.000 1.169 217 H CB 0.317 29.852 29.762 -0.379 0.000 1.454 217 H HN 0.783 nan 8.280 nan 0.000 0.556 218 E N 0.977 121.216 120.200 0.065 0.000 2.502 218 E HA 0.059 4.445 4.350 0.061 0.000 0.261 218 E C -0.490 176.087 176.600 -0.037 0.000 0.974 218 E CA 0.411 56.801 56.400 -0.016 0.000 0.936 218 E CB 0.911 30.586 29.700 -0.040 0.000 0.926 218 E HN 0.240 nan 8.360 nan 0.000 0.459 219 M N 1.874 121.406 119.600 -0.114 0.000 2.704 219 M HA 0.406 4.923 4.480 0.061 0.000 0.284 219 M C -1.482 174.703 176.300 -0.193 0.000 1.275 219 M CA -0.978 54.302 55.300 -0.034 0.000 0.811 219 M CB 2.115 34.738 32.600 0.038 0.000 1.741 219 M HN 0.490 nan 8.290 nan 0.000 0.458 220 Y N -0.013 120.342 120.300 0.092 0.000 2.350 220 Y HA 0.379 4.967 4.550 0.064 0.000 0.338 220 Y C -0.967 175.037 175.900 0.175 0.000 0.961 220 Y CA -0.685 57.496 58.100 0.135 0.000 1.100 220 Y CB 1.239 39.780 38.460 0.134 0.000 1.179 220 Y HN 0.406 nan 8.280 nan 0.000 0.454 221 Y N 6.122 126.515 120.300 0.154 0.000 2.436 221 Y HA 0.536 5.123 4.550 0.061 0.000 0.343 221 Y C -0.763 175.288 175.900 0.251 0.000 1.008 221 Y CA -1.673 56.519 58.100 0.154 0.000 1.241 221 Y CB -0.163 38.325 38.460 0.047 0.000 1.153 221 Y HN 0.483 nan 8.280 nan 0.000 0.521 222 I N 1.652 122.210 120.570 -0.020 0.000 2.892 222 I HA 0.539 4.746 4.170 0.061 0.000 0.306 222 I C 0.659 176.446 176.117 -0.550 0.000 1.078 222 I CA -0.577 60.593 61.300 -0.216 0.000 1.032 222 I CB 1.881 39.860 38.000 -0.034 0.000 1.229 222 I HN 0.403 nan 8.210 nan 0.000 0.435 223 S N 1.338 116.481 115.700 -0.928 0.000 2.478 223 S HA 0.131 4.638 4.470 0.061 0.000 0.222 223 S C 1.500 175.890 174.600 -0.350 0.000 1.008 223 S CA 0.404 57.998 58.200 -1.011 0.000 0.928 223 S CB -0.541 61.897 63.200 -1.269 0.000 0.781 223 S HN 0.999 nan 8.310 nan 0.000 0.518 224 G N 0.522 109.202 108.800 -0.199 0.000 3.042 224 G HA2 0.600 4.597 3.960 0.061 0.000 0.212 224 G HA3 0.600 4.597 3.960 0.061 0.000 0.212 224 G C 0.119 175.001 174.900 -0.030 0.000 1.166 224 G CA 0.268 45.310 45.100 -0.096 0.000 0.767 224 G HN 0.829 nan 8.290 nan 0.000 0.546 225 A N 0.007 122.856 122.820 0.048 0.000 2.549 225 A HA 0.814 5.171 4.320 0.061 0.000 0.297 225 A C -0.679 176.982 177.584 0.128 0.000 1.061 225 A CA -0.847 51.251 52.037 0.102 0.000 0.690 225 A CB 1.550 20.691 19.000 0.234 0.000 1.287 225 A HN 0.164 nan 8.150 nan 0.000 0.402 226 R N 1.214 121.785 120.500 0.118 0.000 2.387 226 R HA 0.569 4.946 4.340 0.061 0.000 0.314 226 R C -0.863 175.522 176.300 0.141 0.000 0.958 226 R CA -0.524 55.658 56.100 0.137 0.000 0.846 226 R CB 1.518 31.883 30.300 0.109 0.000 1.147 226 R HN 0.938 nan 8.270 nan 0.000 0.447 227 N N 0.351 119.149 118.700 0.162 0.000 2.934 227 N HA 0.060 4.837 4.740 0.061 0.000 0.253 227 N C -1.503 174.098 175.510 0.150 0.000 1.466 227 N CA -1.048 52.096 53.050 0.156 0.000 0.858 227 N CB 0.598 39.195 38.487 0.184 0.000 1.459 227 N HN 0.251 nan 8.380 nan 0.000 0.532 228 N N 0.675 119.466 118.700 0.151 0.000 2.406 228 N HA 0.133 4.910 4.740 0.061 0.000 0.251 228 N C 0.618 176.224 175.510 0.160 0.000 1.069 228 N CA -0.325 52.810 53.050 0.141 0.000 0.947 228 N CB 0.299 38.860 38.487 0.125 0.000 1.111 228 N HN 0.548 nan 8.380 nan 0.000 0.497 229 I N 3.001 123.644 120.570 0.122 0.000 2.127 229 I HA -0.250 3.957 4.170 0.061 0.000 0.241 229 I C 2.091 178.261 176.117 0.089 0.000 1.075 229 I CA 1.302 62.661 61.300 0.098 0.000 1.334 229 I CB -1.537 36.498 38.000 0.058 0.000 1.040 229 I HN 0.498 nan 8.210 nan 0.000 0.405 230 T N -0.487 114.120 114.554 0.089 0.000 2.720 230 T HA -0.264 4.123 4.350 0.061 0.000 0.268 230 T C 1.926 176.689 174.700 0.105 0.000 1.037 230 T CA 2.057 64.207 62.100 0.083 0.000 1.144 230 T CB -0.517 68.398 68.868 0.078 0.000 0.864 230 T HN 0.435 nan 8.240 nan 0.000 0.444 231 H N 0.791 119.888 119.070 0.046 0.000 2.321 231 H HA -0.011 4.582 4.556 0.061 0.000 0.300 231 H C 2.148 177.507 175.328 0.051 0.000 1.087 231 H CA 1.601 57.677 56.048 0.046 0.000 1.319 231 H CB -0.227 29.563 29.762 0.046 0.000 1.379 231 H HN 0.095 nan 8.280 nan 0.000 0.501 232 M N -0.229 119.369 119.600 -0.004 0.000 2.117 232 M HA -0.123 4.394 4.480 0.061 0.000 0.262 232 M C 2.472 178.744 176.300 -0.045 0.000 1.065 232 M CA 0.851 56.122 55.300 -0.049 0.000 1.114 232 M CB -0.867 31.773 32.600 0.066 0.000 1.361 232 M HN 0.239 nan 8.290 nan 0.000 0.408 233 V N 1.177 121.099 119.914 0.013 0.000 2.295 233 V HA -0.257 3.899 4.120 0.061 0.000 0.246 233 V C 2.202 178.325 176.094 0.048 0.000 1.049 233 V CA 1.656 63.992 62.300 0.060 0.000 1.024 233 V CB -0.946 30.914 31.823 0.062 0.000 0.648 233 V HN 0.407 nan 8.190 nan 0.000 0.447 234 N N 0.252 118.951 118.700 -0.001 0.000 2.104 234 N HA -0.146 4.631 4.740 0.061 0.000 0.190 234 N C 1.918 177.387 175.510 -0.068 0.000 1.024 234 N CA 1.999 55.040 53.050 -0.016 0.000 0.853 234 N CB -0.757 37.726 38.487 -0.006 0.000 1.008 234 N HN 0.463 nan 8.380 nan 0.000 0.424 235 T N 0.311 114.767 114.554 -0.162 0.000 2.720 235 T HA -0.094 4.292 4.350 0.061 0.000 0.268 235 T C 1.884 176.509 174.700 -0.126 0.000 1.037 235 T CA 1.641 63.634 62.100 -0.177 0.000 1.144 235 T CB -0.512 68.181 68.868 -0.291 0.000 0.864 235 T HN 0.314 nan 8.240 nan 0.000 0.444 236 T N 1.710 116.194 114.554 -0.117 0.000 2.777 236 T HA -0.062 4.325 4.350 0.061 0.000 0.266 236 T C 2.448 176.986 174.700 -0.269 0.000 1.040 236 T CA 1.238 63.227 62.100 -0.185 0.000 1.141 236 T CB -0.358 68.404 68.868 -0.176 0.000 0.868 236 T HN 0.299 nan 8.240 nan 0.000 0.444 237 S N 1.132 116.764 115.700 -0.113 0.000 2.359 237 S HA -0.087 4.420 4.470 0.061 0.000 0.224 237 S C 2.193 176.739 174.600 -0.089 0.000 1.035 237 S CA 1.025 59.187 58.200 -0.063 0.000 1.018 237 S CB -0.202 63.054 63.200 0.094 0.000 0.876 237 S HN 0.446 nan 8.310 nan 0.000 0.448 238 R N 0.720 121.184 120.500 -0.061 0.000 2.096 238 R HA -0.047 4.329 4.340 0.061 0.000 0.235 238 R C 2.745 179.017 176.300 -0.046 0.000 1.127 238 R CA 1.381 57.458 56.100 -0.038 0.000 0.968 238 R CB -0.555 29.727 30.300 -0.030 0.000 0.861 238 R HN 0.381 nan 8.270 nan 0.000 0.440 239 S N 1.026 116.676 115.700 -0.083 0.000 2.356 239 S HA -0.089 4.417 4.470 0.061 0.000 0.223 239 S C 2.011 176.573 174.600 -0.062 0.000 1.032 239 S CA 0.985 59.137 58.200 -0.080 0.000 1.005 239 S CB -0.147 62.983 63.200 -0.116 0.000 0.867 239 S HN 0.221 nan 8.310 nan 0.000 0.449 240 L N 0.824 121.967 121.223 -0.133 0.000 2.079 240 L HA -0.090 4.287 4.340 0.061 0.000 0.210 240 L C 2.510 179.496 176.870 0.194 0.000 1.081 240 L CA 1.143 55.958 54.840 -0.042 0.000 0.752 240 L CB -0.535 41.256 42.059 -0.447 0.000 0.896 240 L HN 0.355 nan 8.230 nan 0.000 0.433 241 L N -0.704 120.581 121.223 0.103 0.000 2.109 241 L HA -0.165 4.212 4.340 0.061 0.000 0.207 241 L C 2.842 179.752 176.870 0.066 0.000 1.086 241 L CA 0.981 55.886 54.840 0.109 0.000 0.760 241 L CB -0.454 41.647 42.059 0.070 0.000 0.910 241 L HN 0.244 nan 8.230 nan 0.000 0.437 242 R N 0.551 121.079 120.500 0.047 0.000 2.073 242 R HA -0.159 4.218 4.340 0.061 0.000 0.234 242 R C 2.429 178.767 176.300 0.062 0.000 1.134 242 R CA 1.411 57.532 56.100 0.035 0.000 0.952 242 R CB -0.072 30.236 30.300 0.013 0.000 0.850 242 R HN 0.237 nan 8.270 nan 0.000 0.433 243 R N -0.102 120.462 120.500 0.107 0.000 2.120 243 R HA -0.110 4.267 4.340 0.061 0.000 0.234 243 R C 2.373 178.840 176.300 0.279 0.000 1.123 243 R CA 1.778 57.981 56.100 0.172 0.000 0.975 243 R CB -0.261 30.134 30.300 0.159 0.000 0.866 243 R HN 0.326 nan 8.270 nan 0.000 0.446 244 M N 0.507 120.245 119.600 0.232 0.000 2.175 244 M HA -0.155 4.362 4.480 0.061 0.000 0.264 244 M C 2.108 178.365 176.300 -0.072 0.000 1.063 244 M CA 2.025 57.239 55.300 -0.143 0.000 1.119 244 M CB -0.096 32.238 32.600 -0.443 0.000 1.377 244 M HN 0.253 nan 8.290 nan 0.000 0.415 245 T N -1.519 113.025 114.554 -0.017 0.000 2.867 245 T HA -0.085 4.302 4.350 0.061 0.000 0.268 245 T C 0.847 175.549 174.700 0.003 0.000 1.057 245 T CA 0.718 62.809 62.100 -0.015 0.000 1.136 245 T CB -0.206 68.658 68.868 -0.005 0.000 0.874 245 T HN 0.430 nan 8.240 nan 0.000 0.466 246 R N 2.125 122.640 120.500 0.026 0.000 2.629 246 R HA 0.339 4.716 4.340 0.061 0.000 0.277 246 R C -3.011 173.317 176.300 0.048 0.000 1.637 246 R CA -1.602 54.515 56.100 0.028 0.000 1.663 246 R CB 1.320 31.631 30.300 0.018 0.000 1.228 246 R HN 0.348 nan 8.270 nan 0.000 0.632 247 P HA 0.021 nan 4.420 nan 0.000 0.282 247 P C 0.662 177.985 177.300 0.038 0.000 1.274 247 P CA -0.018 63.135 63.100 0.088 0.000 0.770 247 P CB 1.751 33.533 31.700 0.135 0.000 0.867 248 S N 2.662 118.371 115.700 0.015 0.000 2.423 248 S HA -0.003 4.504 4.470 0.061 0.000 0.231 248 S C 1.713 176.308 174.600 -0.007 0.000 1.014 248 S CA 0.934 59.132 58.200 -0.003 0.000 0.965 248 S CB -1.416 61.773 63.200 -0.019 0.000 0.785 248 S HN 0.713 nan 8.310 nan 0.000 0.495 249 G N 0.960 109.752 108.800 -0.012 0.000 2.175 249 G HA2 -0.280 3.717 3.960 0.061 0.000 0.265 249 G HA3 -0.280 3.717 3.960 0.061 0.000 0.265 249 G C -0.101 174.779 174.900 -0.034 0.000 0.979 249 G CA 0.626 45.714 45.100 -0.020 0.000 0.663 249 G HN 0.642 nan 8.290 nan 0.000 0.533 250 K N 0.245 120.619 120.400 -0.042 0.000 2.413 250 K HA 0.697 5.053 4.320 0.061 0.000 0.257 250 K C 0.211 176.771 176.600 -0.066 0.000 0.946 250 K CA -0.071 56.189 56.287 -0.045 0.000 0.823 250 K CB 2.071 34.551 32.500 -0.033 0.000 1.109 250 K HN 0.423 nan 8.250 nan 0.000 0.427 251 A N 3.475 126.253 122.820 -0.070 0.000 2.279 251 A HA 0.527 4.884 4.320 0.061 0.000 0.303 251 A C -0.141 177.394 177.584 -0.081 0.000 1.108 251 A CA -0.700 51.282 52.037 -0.093 0.000 0.830 251 A CB 0.234 19.179 19.000 -0.092 0.000 1.106 251 A HN 0.753 nan 8.150 nan 0.000 0.493 252 I N 2.666 123.170 120.570 -0.110 0.000 2.337 252 I HA 0.135 4.342 4.170 0.061 0.000 0.291 252 I C -0.425 175.644 176.117 -0.079 0.000 1.046 252 I CA -0.194 61.051 61.300 -0.093 0.000 1.324 252 I CB 0.547 38.475 38.000 -0.120 0.000 1.409 252 I HN 0.354 nan 8.210 nan 0.000 0.494 253 I N 6.744 127.296 120.570 -0.030 0.000 2.395 253 I HA 0.321 4.528 4.170 0.061 0.000 0.289 253 I C 0.409 176.546 176.117 0.034 0.000 1.023 253 I CA -0.131 61.172 61.300 0.006 0.000 1.350 253 I CB 0.495 38.505 38.000 0.017 0.000 1.409 253 I HN 0.637 nan 8.210 nan 0.000 0.507 254 E N 3.070 123.318 120.200 0.079 0.000 2.320 254 E HA 0.536 4.923 4.350 0.061 0.000 0.264 254 E C -0.034 176.629 176.600 0.104 0.000 0.923 254 E CA -0.930 55.539 56.400 0.115 0.000 0.796 254 E CB 2.227 32.047 29.700 0.200 0.000 1.262 254 E HN 0.727 nan 8.360 nan 0.000 0.428 255 G N 1.017 109.874 108.800 0.095 0.000 2.432 255 G HA2 -0.008 3.989 3.960 0.061 0.000 0.239 255 G HA3 -0.008 3.989 3.960 0.061 0.000 0.239 255 G C -0.060 174.797 174.900 -0.072 0.000 1.291 255 G CA -0.104 45.038 45.100 0.071 0.000 0.863 255 G HN 0.383 nan 8.290 nan 0.000 0.560 256 D N -0.045 120.186 120.400 -0.281 0.000 2.363 256 D HA 0.063 4.739 4.640 0.061 0.000 0.240 256 D C 0.592 176.449 176.300 -0.738 0.000 1.236 256 D CA -0.373 53.288 54.000 -0.566 0.000 0.927 256 D CB 1.138 41.485 40.800 -0.754 0.000 1.150 256 D HN 0.072 nan 8.370 nan 0.000 0.458 257 V N 3.523 123.126 119.914 -0.518 0.000 2.341 257 V HA 0.074 4.231 4.120 0.061 0.000 0.248 257 V C -0.197 175.723 176.094 -0.289 0.000 1.107 257 V CA -0.022 62.106 62.300 -0.288 0.000 1.069 257 V CB -1.336 30.411 31.823 -0.127 0.000 1.177 257 V HN 0.247 nan 8.190 nan 0.000 0.492 258 F N 4.984 124.973 119.950 0.065 0.000 2.408 258 F HA 0.672 5.216 4.527 0.029 0.000 0.344 258 F C 0.175 176.007 175.800 0.052 0.000 1.112 258 F CA -0.916 57.113 58.000 0.049 0.000 1.096 258 F CB 1.078 40.102 39.000 0.040 0.000 1.129 258 F HN 0.190 nan 8.300 nan 0.000 0.486 259 L N 4.499 125.859 121.223 0.230 0.000 2.341 259 L HA 0.598 4.975 4.340 0.061 0.000 0.267 259 L C -2.189 174.736 176.870 0.091 0.000 1.009 259 L CA -2.153 52.768 54.840 0.135 0.000 0.819 259 L CB 2.058 44.182 42.059 0.108 0.000 1.323 259 L HN 0.390 nan 8.230 nan 0.000 0.425 260 P HA 0.134 nan 4.420 nan 0.000 0.272 260 P C -0.737 176.594 177.300 0.053 0.000 1.240 260 P CA -0.290 62.837 63.100 0.044 0.000 0.791 260 P CB 0.604 32.326 31.700 0.037 0.000 0.978 261 T N -2.690 111.893 114.554 0.048 0.000 2.936 261 T HA 0.752 5.139 4.350 0.061 0.000 0.282 261 T C 0.323 175.109 174.700 0.142 0.000 1.003 261 T CA -0.172 61.981 62.100 0.088 0.000 1.005 261 T CB 1.162 70.052 68.868 0.036 0.000 1.097 261 T HN 0.854 nan 8.240 nan 0.000 0.532 262 G N 0.524 109.490 108.800 0.276 0.000 2.347 262 G HA2 0.380 4.377 3.960 0.061 0.000 0.477 262 G HA3 0.380 4.377 3.960 0.061 0.000 0.477 262 G C -0.360 174.651 174.900 0.185 0.000 1.349 262 G CA -0.412 44.851 45.100 0.273 0.000 1.000 262 G HN 1.352 nan 8.290 nan 0.000 0.605 263 T N -1.437 113.129 114.554 0.019 0.000 2.874 263 T HA 0.781 5.168 4.350 0.061 0.000 0.281 263 T C 0.263 174.873 174.700 -0.151 0.000 0.994 263 T CA -0.421 61.524 62.100 -0.258 0.000 1.015 263 T CB 1.703 70.399 68.868 -0.288 0.000 1.028 263 T HN 0.699 nan 8.240 nan 0.000 0.523 264 R N 0.482 120.864 120.500 -0.198 0.000 2.599 264 R HA 0.461 4.838 4.340 0.061 0.000 0.295 264 R C 0.492 176.711 176.300 -0.135 0.000 0.963 264 R CA -0.622 55.401 56.100 -0.129 0.000 0.883 264 R CB 1.876 32.108 30.300 -0.114 0.000 1.171 264 R HN 0.888 nan 8.270 nan 0.000 0.450 265 S N 0.060 115.703 115.700 -0.096 0.000 2.614 265 S HA 0.200 4.707 4.470 0.061 0.000 0.230 265 S C 0.426 174.980 174.600 -0.076 0.000 0.952 265 S CA -0.380 57.767 58.200 -0.088 0.000 0.949 265 S CB 0.165 63.326 63.200 -0.065 0.000 0.786 265 S HN 0.207 nan 8.310 nan 0.000 0.478 271 G N 1.843 110.612 108.800 -0.052 0.000 2.442 271 G HA2 0.474 4.470 3.960 0.061 0.000 0.249 271 G HA3 0.474 4.470 3.960 0.061 0.000 0.249 271 G C 0.501 175.363 174.900 -0.064 0.000 1.263 271 G CA 0.703 45.771 45.100 -0.053 0.000 0.846 271 G HN 1.096 nan 8.290 nan 0.000 0.555 272 T N -0.183 114.339 114.554 -0.054 0.000 2.795 272 T HA 0.198 4.585 4.350 0.061 0.000 0.314 272 T C 0.734 175.377 174.700 -0.095 0.000 1.069 272 T CA -0.394 61.670 62.100 -0.059 0.000 1.071 272 T CB 0.536 69.385 68.868 -0.031 0.000 0.988 272 T HN 0.323 nan 8.240 nan 0.000 0.543 273 I N 1.970 122.462 120.570 -0.131 0.000 2.587 273 I HA 0.036 4.243 4.170 0.061 0.000 0.284 273 I C 0.821 176.793 176.117 -0.241 0.000 1.134 273 I CA 0.085 61.228 61.300 -0.262 0.000 1.410 273 I CB 0.115 37.861 38.000 -0.425 0.000 1.392 273 I HN 0.655 nan 8.210 nan 0.000 0.545 274 D N 6.573 126.843 120.400 -0.216 0.000 2.558 274 D HA 0.013 4.690 4.640 0.061 0.000 0.221 274 D C 1.282 177.518 176.300 -0.106 0.000 1.143 274 D CA 0.024 53.956 54.000 -0.113 0.000 1.010 274 D CB 0.207 40.961 40.800 -0.077 0.000 1.068 274 D HN 0.418 nan 8.370 nan 0.000 0.511 275 H N 1.582 120.653 119.070 0.002 0.000 2.456 275 H HA -0.092 4.501 4.556 0.061 0.000 0.296 275 H C 1.216 176.574 175.328 0.051 0.000 1.079 275 H CA 1.057 57.128 56.048 0.038 0.000 1.322 275 H CB 0.561 30.353 29.762 0.050 0.000 1.388 275 H HN 0.582 nan 8.280 nan 0.000 0.538 276 E N 0.409 120.691 120.200 0.135 0.000 2.051 276 E HA -0.099 4.288 4.350 0.061 0.000 0.192 276 E C 2.466 179.106 176.600 0.067 0.000 0.991 276 E CA 0.858 57.311 56.400 0.088 0.000 0.799 276 E CB 0.005 29.741 29.700 0.059 0.000 0.748 276 E HN 0.376 nan 8.360 nan 0.000 0.449 277 A N 0.843 123.688 122.820 0.042 0.000 1.930 277 A HA -0.134 4.223 4.320 0.061 0.000 0.217 277 A C 2.103 179.716 177.584 0.050 0.000 1.175 277 A CA 0.885 52.940 52.037 0.030 0.000 0.627 277 A CB -0.386 18.615 19.000 0.002 0.000 0.815 277 A HN 0.084 nan 8.150 nan 0.000 0.443 278 L N 0.174 121.434 121.223 0.062 0.000 2.017 278 L HA -0.187 4.190 4.340 0.061 0.000 0.208 278 L C 2.476 179.460 176.870 0.190 0.000 1.073 278 L CA 2.361 57.281 54.840 0.133 0.000 0.745 278 L CB -0.533 41.606 42.059 0.134 0.000 0.894 278 L HN 0.501 nan 8.230 nan 0.000 0.432 279 K N -0.171 120.328 120.400 0.166 0.000 2.044 279 K HA -0.211 4.146 4.320 0.061 0.000 0.210 279 K C 2.098 178.736 176.600 0.063 0.000 1.049 279 K CA 1.677 58.032 56.287 0.114 0.000 0.927 279 K CB -0.256 32.302 32.500 0.096 0.000 0.713 279 K HN 0.277 nan 8.250 nan 0.000 0.443 280 L N 0.423 121.682 121.223 0.060 0.000 2.083 280 L HA -0.137 4.240 4.340 0.061 0.000 0.209 280 L C 2.918 179.814 176.870 0.044 0.000 1.083 280 L CA 1.219 56.084 54.840 0.042 0.000 0.752 280 L CB -0.495 41.587 42.059 0.039 0.000 0.899 280 L HN 0.271 nan 8.230 nan 0.000 0.433 281 R N 0.238 120.775 120.500 0.063 0.000 2.073 281 R HA -0.139 4.238 4.340 0.061 0.000 0.234 281 R C 2.217 178.559 176.300 0.070 0.000 1.134 281 R CA 1.579 57.725 56.100 0.078 0.000 0.952 281 R CB -0.166 30.194 30.300 0.101 0.000 0.850 281 R HN 0.162 nan 8.270 nan 0.000 0.433 282 V N 1.593 121.528 119.914 0.035 0.000 2.358 282 V HA -0.215 3.942 4.120 0.061 0.000 0.246 282 V C 1.691 177.707 176.094 -0.130 0.000 1.047 282 V CA 1.970 64.186 62.300 -0.141 0.000 1.035 282 V CB -0.511 31.126 31.823 -0.311 0.000 0.658 282 V HN 0.347 nan 8.190 nan 0.000 0.452 283 D N -0.345 120.022 120.400 -0.055 0.000 2.116 283 D HA -0.232 4.444 4.640 0.061 0.000 0.193 283 D C 2.192 178.487 176.300 -0.009 0.000 0.998 283 D CA 1.510 55.492 54.000 -0.030 0.000 0.836 283 D CB -0.220 40.577 40.800 -0.004 0.000 0.951 283 D HN 0.478 nan 8.370 nan 0.000 0.449 284 Q N -0.345 119.463 119.800 0.013 0.000 2.167 284 Q HA -0.031 4.345 4.340 0.061 0.000 0.202 284 Q C 0.955 176.977 176.000 0.037 0.000 0.970 284 Q CA 0.348 56.169 55.803 0.030 0.000 0.855 284 Q CB 0.202 28.967 28.738 0.045 0.000 0.911 284 Q HN 0.282 nan 8.270 nan 0.000 0.438 285 I N 0.000 120.596 120.570 0.043 0.000 2.984 285 I HA 0.000 4.207 4.170 0.061 0.000 0.288 285 I CA 0.000 61.339 61.300 0.064 0.000 1.566 285 I CB 0.000 38.080 38.000 0.133 0.000 1.214 285 I HN 0.000 nan 8.210 nan 0.000 0.494