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 3pnw_1_J DATA FIRST_RESID 2 DATA SEQUENCE DIQMTQSPSS LSASVGDRVT ITcRASQSVS SAVAWYQQKP GKAPKLLIYS DATA SEQUENCE ASSLYSGVPS RFSGSRSGTD FTLTISSLQP EDFATYYcQQ HGPFYWLFTF DATA SEQUENCE GQGTKVEIKR TVAAPSVFIF PPSDSQLKSG TASVVcLLNN FYPREAKVQW DATA SEQUENCE KVDNALQSGN SQESVTEQDS KDSTYSLSST LTLSKADYEK HKVYAcEVTH DATA SEQUENCE QGLSSPVTKS FNR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.279 176.300 -0.034 0.000 2.045 2 D CA 0.000 53.962 54.000 -0.064 0.000 0.868 2 D CB 0.000 40.776 40.800 -0.040 0.000 0.688 3 I N 1.479 122.026 120.570 -0.038 0.000 2.517 3 I HA 0.520 4.687 4.170 -0.005 0.000 0.285 3 I C 1.194 177.307 176.117 -0.008 0.000 1.106 3 I CA 0.012 61.302 61.300 -0.018 0.000 1.402 3 I CB 1.059 39.039 38.000 -0.033 0.000 1.399 3 I HN 0.772 nan 8.210 nan 0.000 0.535 4 Q N 6.530 126.334 119.800 0.007 0.000 2.235 4 Q HA 0.751 5.088 4.340 -0.005 0.000 0.256 4 Q C -0.889 175.125 176.000 0.024 0.000 0.951 4 Q CA -0.892 54.923 55.803 0.020 0.000 0.890 4 Q CB 2.301 31.055 28.738 0.027 0.000 1.279 4 Q HN 0.673 nan 8.270 nan 0.000 0.444 5 M N 1.285 120.907 119.600 0.036 0.000 2.151 5 M HA 0.454 4.931 4.480 -0.005 0.000 0.290 5 M C -1.162 175.181 176.300 0.071 0.000 0.965 5 M CA -0.023 55.303 55.300 0.043 0.000 0.930 5 M CB 2.376 34.988 32.600 0.020 0.000 1.560 5 M HN 0.562 nan 8.290 nan 0.000 0.438 6 T N 4.189 118.791 114.554 0.079 0.000 2.727 6 T HA 0.308 4.655 4.350 -0.005 0.000 0.298 6 T C -0.653 174.118 174.700 0.119 0.000 0.942 6 T CA -0.317 61.839 62.100 0.092 0.000 0.997 6 T CB 0.499 69.415 68.868 0.081 0.000 0.917 6 T HN 0.679 nan 8.240 nan 0.000 0.487 7 Q N 3.148 123.028 119.800 0.134 0.000 2.314 7 Q HA 0.513 4.850 4.340 -0.005 0.000 0.259 7 Q C -0.600 175.491 176.000 0.153 0.000 0.951 7 Q CA -0.585 55.322 55.803 0.174 0.000 0.909 7 Q CB 0.584 29.442 28.738 0.200 0.000 1.236 7 Q HN 0.749 nan 8.270 nan 0.000 0.444 8 S N 3.835 119.627 115.700 0.154 0.000 2.548 8 S HA 0.744 5.211 4.470 -0.005 0.000 0.286 8 S C -2.767 171.896 174.600 0.106 0.000 1.098 8 S CA -1.493 56.776 58.200 0.116 0.000 0.930 8 S CB 1.862 65.115 63.200 0.090 0.000 1.070 8 S HN 0.516 nan 8.310 nan 0.000 0.480 9 P HA 0.254 nan 4.420 nan 0.000 0.276 9 P C 0.740 178.093 177.300 0.087 0.000 1.252 9 P CA -0.563 62.582 63.100 0.075 0.000 0.802 9 P CB 0.828 32.564 31.700 0.059 0.000 1.035 10 S N -0.401 115.347 115.700 0.079 0.000 2.461 10 S HA 0.036 4.503 4.470 -0.005 0.000 0.228 10 S C 0.810 175.455 174.600 0.075 0.000 1.005 10 S CA 0.339 58.587 58.200 0.079 0.000 0.942 10 S CB -0.654 62.590 63.200 0.072 0.000 0.776 10 S HN 0.699 nan 8.310 nan 0.000 0.514 11 S N 0.203 115.949 115.700 0.076 0.000 2.541 11 S HA 0.755 5.222 4.470 -0.005 0.000 0.271 11 S C -1.457 173.197 174.600 0.090 0.000 1.133 11 S CA -0.923 57.329 58.200 0.087 0.000 0.876 11 S CB 1.924 65.172 63.200 0.080 0.000 1.105 11 S HN 0.318 nan 8.310 nan 0.000 0.470 12 L N 1.255 122.546 121.223 0.113 0.000 2.464 12 L HA 0.760 5.097 4.340 -0.005 0.000 0.266 12 L C -1.062 175.906 176.870 0.164 0.000 0.965 12 L CA -0.039 54.868 54.840 0.113 0.000 0.833 12 L CB 2.309 44.418 42.059 0.083 0.000 1.296 12 L HN 0.840 nan 8.230 nan 0.000 0.405 13 S N 3.585 119.384 115.700 0.165 0.000 2.520 13 S HA 0.920 5.387 4.470 -0.005 0.000 0.324 13 S C -0.260 174.453 174.600 0.189 0.000 1.069 13 S CA -0.077 58.249 58.200 0.211 0.000 1.121 13 S CB 1.000 64.340 63.200 0.233 0.000 0.971 13 S HN 0.894 nan 8.310 nan 0.000 0.463 14 A N 2.920 125.892 122.820 0.254 0.000 2.437 14 A HA 0.952 5.269 4.320 -0.005 0.000 0.288 14 A C -0.311 177.439 177.584 0.276 0.000 1.201 14 A CA -0.786 51.383 52.037 0.219 0.000 0.795 14 A CB 1.184 20.280 19.000 0.160 0.000 1.359 14 A HN 0.715 nan 8.150 nan 0.000 0.435 15 S N -1.095 114.731 115.700 0.210 0.000 2.638 15 S HA 0.637 5.104 4.470 -0.005 0.000 0.302 15 S C -0.431 174.319 174.600 0.249 0.000 1.096 15 S CA -0.732 57.587 58.200 0.199 0.000 0.953 15 S CB 1.158 64.397 63.200 0.066 0.000 1.107 15 S HN 0.843 nan 8.310 nan 0.000 0.503 16 V N 1.882 121.940 119.914 0.240 0.000 2.617 16 V HA 0.414 4.530 4.120 -0.005 0.000 0.304 16 V C 1.542 177.676 176.094 0.068 0.000 1.040 16 V CA 1.923 64.328 62.300 0.176 0.000 1.149 16 V CB -0.139 31.769 31.823 0.142 0.000 0.914 16 V HN 1.488 nan 8.190 nan 0.000 0.487 17 G N 3.972 112.782 108.800 0.018 0.000 2.259 17 G HA2 -0.170 3.787 3.960 -0.005 0.000 0.217 17 G HA3 -0.170 3.787 3.960 -0.005 0.000 0.217 17 G C -0.040 174.838 174.900 -0.037 0.000 1.001 17 G CA -0.045 45.046 45.100 -0.015 0.000 0.627 17 G HN 0.653 nan 8.290 nan 0.000 0.501 18 D N 0.545 120.927 120.400 -0.030 0.000 2.382 18 D HA 0.434 5.071 4.640 -0.005 0.000 0.240 18 D C 0.787 177.027 176.300 -0.100 0.000 1.146 18 D CA -0.037 53.935 54.000 -0.047 0.000 0.897 18 D CB 0.715 41.504 40.800 -0.018 0.000 1.197 18 D HN 0.451 nan 8.370 nan 0.000 0.432 19 R N 1.109 121.552 120.500 -0.095 0.000 2.221 19 R HA 0.437 4.774 4.340 -0.005 0.000 0.327 19 R C -1.431 174.790 176.300 -0.131 0.000 1.033 19 R CA -0.481 55.543 56.100 -0.126 0.000 0.887 19 R CB 0.493 30.732 30.300 -0.101 0.000 1.057 19 R HN 0.146 nan 8.270 nan 0.000 0.455 20 V N 4.289 124.092 119.914 -0.185 0.000 2.483 20 V HA 0.337 4.454 4.120 -0.005 0.000 0.297 20 V C -0.225 175.738 176.094 -0.217 0.000 1.027 20 V CA -0.654 61.533 62.300 -0.189 0.000 0.855 20 V CB 1.946 33.626 31.823 -0.239 0.000 0.995 20 V HN 0.969 nan 8.190 nan 0.000 0.424 21 T N 3.399 117.853 114.554 -0.167 0.000 2.856 21 T HA 0.838 5.185 4.350 -0.005 0.000 0.283 21 T C -0.814 173.798 174.700 -0.147 0.000 1.008 21 T CA -0.574 61.419 62.100 -0.178 0.000 0.997 21 T CB 1.562 70.354 68.868 -0.126 0.000 0.992 21 T HN 0.346 nan 8.240 nan 0.000 0.454 22 I N 2.152 122.606 120.570 -0.194 0.000 2.436 22 I HA 0.449 4.616 4.170 -0.005 0.000 0.289 22 I C 0.110 176.246 176.117 0.032 0.000 1.010 22 I CA -0.789 60.463 61.300 -0.080 0.000 1.098 22 I CB 2.391 40.328 38.000 -0.104 0.000 1.266 22 I HN 0.705 nan 8.210 nan 0.000 0.434 23 T N 5.105 119.761 114.554 0.170 0.000 2.823 23 T HA 0.521 4.868 4.350 -0.005 0.000 0.279 23 T C -1.177 173.730 174.700 0.346 0.000 0.998 23 T CA -0.229 62.022 62.100 0.251 0.000 0.994 23 T CB 0.705 69.657 68.868 0.140 0.000 0.960 23 T HN 0.647 nan 8.240 nan 0.000 0.448 24 c N 4.972 123.822 118.600 0.417 0.000 2.364 24 c HA 0.672 5.239 4.570 -0.005 0.000 0.324 24 c C -0.045 174.205 174.090 0.266 0.000 1.234 24 c CA -0.915 55.590 56.329 0.294 0.000 1.417 24 c CB 0.515 43.133 42.510 0.179 0.000 2.101 24 c HN 0.971 nan 8.230 nan 0.000 0.466 25 R N 2.597 123.206 120.500 0.182 0.000 2.437 25 R HA 0.738 5.075 4.340 -0.005 0.000 0.310 25 R C -0.523 175.846 176.300 0.115 0.000 0.955 25 R CA -0.097 56.098 56.100 0.159 0.000 0.851 25 R CB 1.107 31.477 30.300 0.116 0.000 1.161 25 R HN 0.832 nan 8.270 nan 0.000 0.446 26 A N 2.700 125.588 122.820 0.113 0.000 2.312 26 A HA 0.343 4.660 4.320 -0.005 0.000 0.328 26 A C 0.743 178.365 177.584 0.064 0.000 1.158 26 A CA -0.624 51.452 52.037 0.065 0.000 0.821 26 A CB 1.529 20.548 19.000 0.032 0.000 1.170 26 A HN 0.921 nan 8.150 nan 0.000 0.490 27 S N 0.078 115.806 115.700 0.047 0.000 2.365 27 S HA -0.134 4.333 4.470 -0.005 0.000 0.225 27 S C 0.907 175.542 174.600 0.058 0.000 1.039 27 S CA 1.508 59.736 58.200 0.047 0.000 1.033 27 S CB -0.116 63.105 63.200 0.035 0.000 0.887 27 S HN 0.727 nan 8.310 nan 0.000 0.447 28 Q N 0.252 120.088 119.800 0.060 0.000 2.325 28 Q HA 0.598 4.935 4.340 -0.005 0.000 0.270 28 Q C -0.652 175.388 176.000 0.067 0.000 1.020 28 Q CA -0.349 55.504 55.803 0.084 0.000 0.785 28 Q CB 1.714 30.522 28.738 0.117 0.000 1.259 28 Q HN 0.425 nan 8.270 nan 0.000 0.452 29 S N 1.481 117.232 115.700 0.085 0.000 2.652 29 S HA 0.715 5.182 4.470 -0.005 0.000 0.270 29 S C 0.070 174.696 174.600 0.043 0.000 1.243 29 S CA -0.381 57.878 58.200 0.098 0.000 0.999 29 S CB 0.717 63.997 63.200 0.134 0.000 0.973 29 S HN 0.460 nan 8.310 nan 0.000 0.544 30 V N -1.399 118.555 119.914 0.067 0.000 3.141 30 V HA 0.735 4.852 4.120 -0.005 0.000 0.312 30 V C 0.773 176.924 176.094 0.096 0.000 1.157 30 V CA -0.196 62.098 62.300 -0.011 0.000 1.041 30 V CB 0.994 32.744 31.823 -0.121 0.000 1.071 30 V HN 0.785 nan 8.190 nan 0.000 0.441 31 S N 1.642 117.360 115.700 0.029 0.000 2.335 31 S HA -0.090 4.377 4.470 -0.005 0.000 0.216 31 S C 1.462 176.149 174.600 0.145 0.000 1.032 31 S CA 1.780 60.021 58.200 0.068 0.000 1.000 31 S CB -0.364 62.843 63.200 0.012 0.000 0.928 31 S HN 1.487 nan 8.310 nan 0.000 0.434 32 S N -0.343 115.405 115.700 0.081 0.000 2.661 32 S HA 0.471 4.938 4.470 -0.005 0.000 0.275 32 S C 0.725 175.321 174.600 -0.007 0.000 1.075 32 S CA 0.114 58.372 58.200 0.097 0.000 1.251 32 S CB 0.117 63.361 63.200 0.073 0.000 1.167 32 S HN 0.458 nan 8.310 nan 0.000 0.648 33 A N 2.070 124.840 122.820 -0.085 0.000 3.029 33 A HA 0.625 4.942 4.320 -0.005 0.000 0.251 33 A C -0.010 177.437 177.584 -0.227 0.000 1.749 33 A CA -0.179 51.788 52.037 -0.116 0.000 1.386 33 A CB -0.794 18.149 19.000 -0.094 0.000 1.043 33 A HN 0.396 nan 8.150 nan 0.000 0.638 34 V N 0.719 120.455 119.914 -0.296 0.000 2.448 34 V HA 0.679 4.796 4.120 -0.005 0.000 0.295 34 V C 0.443 176.393 176.094 -0.239 0.000 1.025 34 V CA -0.232 61.809 62.300 -0.432 0.000 0.859 34 V CB 1.286 32.586 31.823 -0.872 0.000 0.988 34 V HN 0.714 nan 8.190 nan 0.000 0.431 35 A N 4.188 126.837 122.820 -0.286 0.000 2.330 35 A HA 0.930 5.247 4.320 -0.005 0.000 0.329 35 A C -1.708 175.611 177.584 -0.442 0.000 1.135 35 A CA -0.589 51.296 52.037 -0.253 0.000 0.817 35 A CB 1.159 20.010 19.000 -0.249 0.000 1.269 35 A HN 0.808 nan 8.150 nan 0.000 0.469 36 W N -0.090 121.042 121.300 -0.279 0.000 2.739 36 W HA 0.643 5.300 4.660 -0.005 0.000 0.331 36 W C -1.300 175.035 176.519 -0.306 0.000 1.049 36 W CA 0.050 57.327 57.345 -0.114 0.000 1.234 36 W CB 1.556 31.037 29.460 0.035 0.000 1.404 36 W HN 0.623 nan 8.180 nan 0.000 0.477 37 Y N 1.048 121.597 120.300 0.415 0.000 2.562 37 Y HA 0.461 5.008 4.550 -0.005 0.000 0.343 37 Y C 0.003 176.045 175.900 0.236 0.000 1.025 37 Y CA -1.352 56.903 58.100 0.260 0.000 1.082 37 Y CB 2.034 40.611 38.460 0.195 0.000 1.264 37 Y HN 0.274 nan 8.280 nan 0.000 0.478 38 Q N 2.277 122.192 119.800 0.191 0.000 2.337 38 Q HA 0.397 4.734 4.340 -0.005 0.000 0.266 38 Q C -1.624 174.344 176.000 -0.053 0.000 1.023 38 Q CA -0.845 54.857 55.803 -0.168 0.000 0.829 38 Q CB 2.086 30.674 28.738 -0.251 0.000 1.306 38 Q HN 0.818 nan 8.270 nan 0.000 0.449 39 Q N 3.142 122.877 119.800 -0.108 0.000 2.323 39 Q HA 0.413 4.750 4.340 -0.005 0.000 0.271 39 Q C -1.526 174.444 176.000 -0.049 0.000 1.048 39 Q CA -0.571 55.224 55.803 -0.014 0.000 0.792 39 Q CB 1.814 30.618 28.738 0.109 0.000 1.280 39 Q HN 0.513 nan 8.270 nan 0.000 0.441 40 K N 3.149 123.538 120.400 -0.019 0.000 2.166 40 K HA 0.528 4.845 4.320 -0.005 0.000 0.245 40 K C -2.538 174.070 176.600 0.014 0.000 0.967 40 K CA -2.072 54.216 56.287 0.001 0.000 0.863 40 K CB 1.265 33.771 32.500 0.010 0.000 1.107 40 K HN 0.417 nan 8.250 nan 0.000 0.436 41 P HA -0.021 nan 4.420 nan 0.000 0.263 41 P C 0.384 177.693 177.300 0.014 0.000 1.195 41 P CA 0.758 63.873 63.100 0.024 0.000 0.762 41 P CB 0.321 32.040 31.700 0.031 0.000 0.799 42 G N 1.506 110.311 108.800 0.008 0.000 2.155 42 G HA2 -0.220 3.737 3.960 -0.005 0.000 0.257 42 G HA3 -0.220 3.737 3.960 -0.005 0.000 0.257 42 G C 0.082 174.979 174.900 -0.006 0.000 0.983 42 G CA 0.016 45.115 45.100 -0.001 0.000 0.676 42 G HN 0.504 nan 8.290 nan 0.000 0.528 43 K N -0.076 120.320 120.400 -0.006 0.000 2.328 43 K HA 0.801 5.118 4.320 -0.005 0.000 0.246 43 K C 0.503 177.088 176.600 -0.024 0.000 0.955 43 K CA -0.093 56.188 56.287 -0.011 0.000 0.817 43 K CB 1.910 34.409 32.500 -0.002 0.000 1.208 43 K HN 0.613 nan 8.250 nan 0.000 0.432 44 A N 2.721 125.521 122.820 -0.033 0.000 2.406 44 A HA 0.376 4.693 4.320 -0.005 0.000 0.243 44 A C -2.092 175.463 177.584 -0.047 0.000 1.082 44 A CA -0.719 51.283 52.037 -0.058 0.000 0.786 44 A CB -0.670 18.295 19.000 -0.057 0.000 1.029 44 A HN 0.346 nan 8.150 nan 0.000 0.495 45 P HA 0.269 nan 4.420 nan 0.000 0.270 45 P C -0.567 176.754 177.300 0.035 0.000 1.223 45 P CA -0.160 62.922 63.100 -0.030 0.000 0.785 45 P CB 0.493 32.094 31.700 -0.165 0.000 0.923 46 K N 1.278 121.745 120.400 0.111 0.000 2.345 46 K HA 0.386 4.703 4.320 -0.005 0.000 0.255 46 K C -0.456 176.234 176.600 0.151 0.000 0.934 46 K CA -0.989 55.357 56.287 0.099 0.000 0.801 46 K CB 1.421 33.951 32.500 0.050 0.000 1.137 46 K HN 0.402 nan 8.250 nan 0.000 0.424 47 L N 3.562 124.801 121.223 0.028 0.000 2.410 47 L HA 0.291 4.628 4.340 -0.005 0.000 0.273 47 L C 0.613 177.424 176.870 -0.099 0.000 1.152 47 L CA 0.509 55.235 54.840 -0.190 0.000 0.855 47 L CB -0.003 41.766 42.059 -0.483 0.000 1.129 47 L HN 0.785 nan 8.230 nan 0.000 0.463 48 L N 4.859 126.037 121.223 -0.075 0.000 2.453 48 L HA 0.296 4.633 4.340 -0.005 0.000 0.190 48 L C -0.057 176.863 176.870 0.082 0.000 1.093 48 L CA -0.022 54.809 54.840 -0.015 0.000 0.834 48 L CB 0.076 42.103 42.059 -0.053 0.000 1.090 48 L HN 0.419 nan 8.230 nan 0.000 0.489 49 I N 0.398 121.021 120.570 0.089 0.000 2.436 49 I HA 0.254 4.421 4.170 -0.005 0.000 0.289 49 I C -0.979 175.199 176.117 0.101 0.000 1.010 49 I CA -0.620 60.746 61.300 0.109 0.000 1.098 49 I CB 1.451 39.585 38.000 0.224 0.000 1.266 49 I HN 0.060 nan 8.210 nan 0.000 0.434 50 Y N 2.133 122.460 120.300 0.045 0.000 2.468 50 Y HA 0.619 5.166 4.550 -0.005 0.000 0.342 50 Y C 0.660 176.587 175.900 0.045 0.000 1.021 50 Y CA -1.476 56.627 58.100 0.005 0.000 1.079 50 Y CB 1.454 39.916 38.460 0.003 0.000 1.226 50 Y HN 0.589 nan 8.280 nan 0.000 0.460 51 S N 1.437 117.221 115.700 0.139 0.000 3.711 51 S HA -0.049 4.418 4.470 -0.005 0.000 0.374 51 S C 0.905 175.539 174.600 0.057 0.000 0.969 51 S CA 1.178 59.429 58.200 0.085 0.000 1.198 51 S CB -1.891 61.393 63.200 0.140 0.000 0.903 51 S HN 2.255 nan 8.310 nan 0.000 0.493 52 A N -0.637 122.247 122.820 0.107 0.000 1.699 52 A HA -0.334 3.983 4.320 -0.005 0.000 0.227 52 A C 1.673 179.379 177.584 0.204 0.000 0.493 52 A CA 2.257 54.449 52.037 0.258 0.000 1.113 52 A CB -2.212 16.985 19.000 0.328 0.000 1.450 52 A HN 2.105 nan 8.150 nan 0.000 0.714 53 S N -1.850 113.882 115.700 0.053 0.000 2.728 53 S HA 0.528 4.995 4.470 -0.005 0.000 0.257 53 S C 0.312 174.843 174.600 -0.115 0.000 1.060 53 S CA 0.936 59.135 58.200 -0.003 0.000 1.126 53 S CB 0.234 63.438 63.200 0.008 0.000 1.099 53 S HN 1.139 nan 8.310 nan 0.000 0.617 54 S N 2.758 118.278 115.700 -0.300 0.000 2.513 54 S HA 0.537 5.004 4.470 -0.005 0.000 0.276 54 S C -0.482 173.861 174.600 -0.428 0.000 1.254 54 S CA -0.482 57.417 58.200 -0.502 0.000 1.053 54 S CB 0.917 63.505 63.200 -1.021 0.000 0.958 54 S HN 0.405 nan 8.310 nan 0.000 0.491 55 L N 4.515 125.643 121.223 -0.159 0.000 2.360 55 L HA 0.305 4.642 4.340 -0.005 0.000 0.276 55 L C -0.266 176.705 176.870 0.169 0.000 1.121 55 L CA -0.195 54.653 54.840 0.012 0.000 0.845 55 L CB -0.146 41.935 42.059 0.037 0.000 1.143 55 L HN 0.647 nan 8.230 nan 0.000 0.452 56 Y N 3.500 123.882 120.300 0.138 0.000 2.457 56 Y HA 0.069 4.616 4.550 -0.005 0.000 0.341 56 Y C 0.900 176.874 175.900 0.124 0.000 1.240 56 Y CA 0.088 58.324 58.100 0.226 0.000 1.437 56 Y CB 0.707 39.256 38.460 0.148 0.000 1.328 56 Y HN 0.734 nan 8.280 nan 0.000 0.588 57 S N 3.590 118.915 115.700 -0.624 0.000 2.737 57 S HA 0.261 4.728 4.470 -0.005 0.000 0.315 57 S C 1.059 175.399 174.600 -0.433 0.000 1.236 57 S CA 1.103 58.977 58.200 -0.542 0.000 1.093 57 S CB -1.166 61.656 63.200 -0.629 0.000 0.832 57 S HN 1.607 nan 8.310 nan 0.000 0.507 58 G N 3.041 111.739 108.800 -0.171 0.000 2.195 58 G HA2 -0.229 3.728 3.960 -0.005 0.000 0.246 58 G HA3 -0.229 3.728 3.960 -0.005 0.000 0.246 58 G C 0.111 175.006 174.900 -0.008 0.000 0.984 58 G CA -0.005 45.050 45.100 -0.074 0.000 0.633 58 G HN 1.027 nan 8.290 nan 0.000 0.525 59 V N 3.705 123.624 119.914 0.008 0.000 2.488 59 V HA 0.426 4.543 4.120 -0.005 0.000 0.277 59 V C -1.014 175.134 176.094 0.090 0.000 1.046 59 V CA -1.126 61.191 62.300 0.030 0.000 0.986 59 V CB 1.191 33.023 31.823 0.014 0.000 0.989 59 V HN 0.261 nan 8.190 nan 0.000 0.475 60 P HA 0.095 nan 4.420 nan 0.000 0.269 60 P C 0.646 178.082 177.300 0.226 0.000 1.209 60 P CA -0.148 63.070 63.100 0.197 0.000 0.776 60 P CB 0.697 32.539 31.700 0.237 0.000 0.876 61 S N 1.850 117.618 115.700 0.115 0.000 2.607 61 S HA -0.097 4.370 4.470 -0.005 0.000 0.224 61 S C 1.553 176.172 174.600 0.030 0.000 0.969 61 S CA -0.023 58.220 58.200 0.072 0.000 0.927 61 S CB -0.700 62.520 63.200 0.033 0.000 0.772 61 S HN 0.571 nan 8.310 nan 0.000 0.533 62 R N 0.218 120.718 120.500 -0.000 0.000 2.115 62 R HA 0.075 4.412 4.340 -0.005 0.000 0.230 62 R C -0.212 175.950 176.300 -0.230 0.000 1.111 62 R CA 0.442 56.456 56.100 -0.144 0.000 0.976 62 R CB -0.739 29.421 30.300 -0.234 0.000 0.870 62 R HN 0.402 nan 8.270 nan 0.000 0.445 63 F N 2.816 122.725 119.950 -0.068 0.000 2.504 63 F HA 0.129 4.653 4.527 -0.005 0.000 0.369 63 F C 0.345 176.088 175.800 -0.094 0.000 1.082 63 F CA 0.148 58.092 58.000 -0.093 0.000 1.216 63 F CB 1.017 39.990 39.000 -0.044 0.000 1.108 63 F HN 0.129 nan 8.300 nan 0.000 0.554 64 S N 1.459 117.164 115.700 0.008 0.000 2.540 64 S HA 0.879 5.346 4.470 -0.005 0.000 0.275 64 S C -0.488 174.055 174.600 -0.095 0.000 1.123 64 S CA -0.940 57.238 58.200 -0.036 0.000 0.907 64 S CB 1.701 64.865 63.200 -0.060 0.000 1.081 64 S HN 0.855 nan 8.310 nan 0.000 0.476 65 G N 0.507 109.270 108.800 -0.062 0.000 2.453 65 G HA2 0.777 4.734 3.960 -0.005 0.000 0.323 65 G HA3 0.777 4.734 3.960 -0.005 0.000 0.323 65 G C -0.724 174.181 174.900 0.007 0.000 1.198 65 G CA -0.652 44.416 45.100 -0.053 0.000 0.959 65 G HN 1.552 nan 8.290 nan 0.000 0.482 66 S N -1.708 114.021 115.700 0.050 0.000 2.588 66 S HA 0.887 5.354 4.470 -0.005 0.000 0.269 66 S C -0.399 174.225 174.600 0.040 0.000 1.157 66 S CA -0.392 57.831 58.200 0.038 0.000 0.824 66 S CB 1.365 64.550 63.200 -0.024 0.000 1.126 66 S HN 1.521 nan 8.310 nan 0.000 0.464 67 R N -0.201 120.250 120.500 -0.083 0.000 2.589 67 R HA 0.917 5.254 4.340 -0.005 0.000 0.293 67 R C -0.241 175.886 176.300 -0.288 0.000 0.963 67 R CA -0.599 55.260 56.100 -0.403 0.000 0.905 67 R CB 1.189 31.182 30.300 -0.510 0.000 1.144 67 R HN 1.204 nan 8.270 nan 0.000 0.459 68 S N 0.695 116.196 115.700 -0.332 0.000 2.673 68 S HA 0.604 5.071 4.470 -0.005 0.000 0.256 68 S C 0.605 175.092 174.600 -0.188 0.000 1.141 68 S CA 0.585 58.668 58.200 -0.195 0.000 1.109 68 S CB 0.190 63.320 63.200 -0.117 0.000 1.101 68 S HN 2.328 nan 8.310 nan 0.000 0.471 69 G N 3.584 112.288 108.800 -0.161 0.000 2.536 69 G HA2 -0.331 3.626 3.960 -0.005 0.000 0.280 69 G HA3 -0.331 3.626 3.960 -0.005 0.000 0.280 69 G C 0.901 175.720 174.900 -0.136 0.000 1.152 69 G CA 1.010 46.045 45.100 -0.109 0.000 0.970 69 G HN 1.566 nan 8.290 nan 0.000 0.549 70 T N -1.334 113.180 114.554 -0.065 0.000 3.086 70 T HA 0.408 4.755 4.350 -0.005 0.000 0.250 70 T C 0.198 174.919 174.700 0.035 0.000 1.074 70 T CA 1.115 63.222 62.100 0.011 0.000 0.988 70 T CB 0.244 69.157 68.868 0.075 0.000 0.988 70 T HN 0.420 nan 8.240 nan 0.000 0.530 71 D N 1.300 121.653 120.400 -0.078 0.000 2.225 71 D HA 0.485 5.122 4.640 -0.005 0.000 0.248 71 D C -1.083 175.131 176.300 -0.144 0.000 1.096 71 D CA -0.442 53.563 54.000 0.007 0.000 0.863 71 D CB 0.739 41.545 40.800 0.011 0.000 1.156 71 D HN 0.243 nan 8.370 nan 0.000 0.450 72 F N 0.805 120.854 119.950 0.165 0.000 2.467 72 F HA 0.323 4.847 4.527 -0.005 0.000 0.336 72 F C 0.672 176.699 175.800 0.378 0.000 1.123 72 F CA -0.802 57.355 58.000 0.261 0.000 0.964 72 F CB 1.686 40.860 39.000 0.291 0.000 1.136 72 F HN 0.020 nan 8.300 nan 0.000 0.447 73 T N 1.802 116.548 114.554 0.321 0.000 2.797 73 T HA 0.636 4.983 4.350 -0.005 0.000 0.279 73 T C -0.939 173.580 174.700 -0.303 0.000 0.991 73 T CA -0.776 61.351 62.100 0.045 0.000 0.979 73 T CB 1.676 70.521 68.868 -0.038 0.000 0.943 73 T HN 0.428 nan 8.240 nan 0.000 0.444 74 L N 3.050 123.766 121.223 -0.844 0.000 2.275 74 L HA 0.626 4.963 4.340 -0.005 0.000 0.288 74 L C -0.352 176.203 176.870 -0.525 0.000 1.046 74 L CA 0.269 54.498 54.840 -1.020 0.000 0.805 74 L CB 1.206 42.320 42.059 -1.575 0.000 1.193 74 L HN 0.906 nan 8.230 nan 0.000 0.426 75 T N 6.392 120.725 114.554 -0.368 0.000 2.824 75 T HA 0.580 4.927 4.350 -0.005 0.000 0.282 75 T C -0.264 174.245 174.700 -0.318 0.000 0.993 75 T CA -0.179 61.746 62.100 -0.293 0.000 0.967 75 T CB 0.991 69.736 68.868 -0.206 0.000 0.960 75 T HN 0.414 nan 8.240 nan 0.000 0.441 76 I N 2.876 123.209 120.570 -0.395 0.000 2.328 76 I HA 0.193 4.360 4.170 -0.005 0.000 0.287 76 I C 1.582 177.481 176.117 -0.363 0.000 1.012 76 I CA -0.582 60.398 61.300 -0.534 0.000 1.195 76 I CB 1.651 39.219 38.000 -0.720 0.000 1.350 76 I HN 0.767 nan 8.210 nan 0.000 0.464 77 S N 2.872 118.393 115.700 -0.298 0.000 2.383 77 S HA -0.073 4.394 4.470 -0.005 0.000 0.227 77 S C 0.933 175.426 174.600 -0.180 0.000 1.026 77 S CA 0.421 58.502 58.200 -0.199 0.000 0.981 77 S CB 0.046 63.156 63.200 -0.150 0.000 0.818 77 S HN 0.579 nan 8.310 nan 0.000 0.472 78 S N 0.639 116.213 115.700 -0.210 0.000 2.737 78 S HA 0.506 4.973 4.470 -0.005 0.000 0.269 78 S C -1.015 173.466 174.600 -0.199 0.000 1.150 78 S CA -0.820 57.283 58.200 -0.161 0.000 1.077 78 S CB 0.656 63.791 63.200 -0.108 0.000 1.075 78 S HN 0.349 nan 8.310 nan 0.000 0.476 79 L N 4.856 125.961 121.223 -0.197 0.000 2.499 79 L HA 0.414 4.751 4.340 -0.005 0.000 0.273 79 L C 0.098 176.889 176.870 -0.132 0.000 1.195 79 L CA 1.103 55.793 54.840 -0.250 0.000 0.882 79 L CB 0.569 42.462 42.059 -0.277 0.000 1.133 79 L HN 0.647 nan 8.230 nan 0.000 0.483 80 Q N 6.452 126.176 119.800 -0.127 0.000 2.297 80 Q HA 0.449 4.786 4.340 -0.005 0.000 0.269 80 Q C -1.769 174.302 176.000 0.118 0.000 1.051 80 Q CA -2.011 53.800 55.803 0.013 0.000 0.869 80 Q CB 1.002 29.752 28.738 0.021 0.000 1.346 80 Q HN 0.363 nan 8.270 nan 0.000 0.457 81 P HA -0.155 nan 4.420 nan 0.000 0.220 81 P C 0.742 178.239 177.300 0.329 0.000 1.148 81 P CA 1.232 64.543 63.100 0.352 0.000 0.803 81 P CB 0.342 32.150 31.700 0.179 0.000 0.782 82 E N -0.150 120.171 120.200 0.201 0.000 2.482 82 E HA -0.126 4.221 4.350 -0.005 0.000 0.196 82 E C 0.477 177.193 176.600 0.194 0.000 1.047 82 E CA 0.773 57.280 56.400 0.178 0.000 0.869 82 E CB -0.724 29.059 29.700 0.139 0.000 0.836 82 E HN 0.204 nan 8.360 nan 0.000 0.520 83 D N 0.501 120.989 120.400 0.146 0.000 2.347 83 D HA 0.035 4.672 4.640 -0.005 0.000 0.213 83 D C -0.266 176.060 176.300 0.044 0.000 0.985 83 D CA 0.160 54.239 54.000 0.131 0.000 0.879 83 D CB -0.306 40.453 40.800 -0.068 0.000 0.919 83 D HN 0.146 nan 8.370 nan 0.000 0.526 84 F N 1.289 121.345 119.950 0.176 0.000 2.468 84 F HA 0.406 4.930 4.527 -0.005 0.000 0.356 84 F C 0.900 176.767 175.800 0.111 0.000 1.167 84 F CA -0.251 57.839 58.000 0.150 0.000 1.135 84 F CB 0.323 39.375 39.000 0.087 0.000 1.197 84 F HN -0.176 nan 8.300 nan 0.000 0.569 85 A N 1.761 124.709 122.820 0.213 0.000 2.493 85 A HA 0.754 5.071 4.320 -0.005 0.000 0.300 85 A C -0.807 176.745 177.584 -0.052 0.000 1.152 85 A CA -0.881 51.160 52.037 0.007 0.000 0.643 85 A CB 0.788 19.677 19.000 -0.185 0.000 1.316 85 A HN 0.279 nan 8.150 nan 0.000 0.469 86 T N 0.963 115.411 114.554 -0.177 0.000 2.837 86 T HA 0.609 4.956 4.350 -0.005 0.000 0.285 86 T C -1.344 173.095 174.700 -0.435 0.000 0.984 86 T CA 0.446 62.420 62.100 -0.210 0.000 1.049 86 T CB 0.182 68.936 68.868 -0.191 0.000 0.947 86 T HN 0.334 nan 8.240 nan 0.000 0.472 87 Y N 1.525 121.725 120.300 -0.167 0.000 2.393 87 Y HA 0.566 5.112 4.550 -0.005 0.000 0.341 87 Y C -0.627 175.225 175.900 -0.081 0.000 0.988 87 Y CA -0.990 57.120 58.100 0.017 0.000 1.078 87 Y CB 1.365 39.924 38.460 0.165 0.000 1.203 87 Y HN 0.576 nan 8.280 nan 0.000 0.453 88 Y N 1.266 121.857 120.300 0.485 0.000 2.462 88 Y HA 0.525 5.072 4.550 -0.005 0.000 0.346 88 Y C -0.029 176.032 175.900 0.268 0.000 0.976 88 Y CA -1.556 56.763 58.100 0.365 0.000 1.044 88 Y CB 1.364 39.983 38.460 0.265 0.000 1.230 88 Y HN 0.756 nan 8.280 nan 0.000 0.455 89 c N 1.354 119.951 118.600 -0.006 0.000 2.382 89 c HA 0.760 5.327 4.570 -0.005 0.000 0.363 89 c C -0.384 173.608 174.090 -0.163 0.000 1.213 89 c CA -0.680 55.248 56.329 -0.667 0.000 2.363 89 c CB 1.047 42.799 42.510 -1.263 0.000 2.397 89 c HN 0.910 nan 8.230 nan 0.000 0.573 90 Q N 1.360 120.974 119.800 -0.310 0.000 2.304 90 Q HA 0.406 4.743 4.340 -0.005 0.000 0.270 90 Q C -1.361 174.417 176.000 -0.370 0.000 1.035 90 Q CA -0.081 55.499 55.803 -0.372 0.000 0.781 90 Q CB 1.665 30.285 28.738 -0.198 0.000 1.261 90 Q HN 0.943 nan 8.270 nan 0.000 0.444 91 Q N 2.964 122.546 119.800 -0.364 0.000 2.282 91 Q HA 0.241 4.578 4.340 -0.005 0.000 0.260 91 Q C -1.486 174.350 176.000 -0.273 0.000 0.964 91 Q CA -0.588 55.024 55.803 -0.318 0.000 0.880 91 Q CB 1.285 29.840 28.738 -0.304 0.000 1.286 91 Q HN 0.690 nan 8.270 nan 0.000 0.445 92 H N 3.219 122.049 119.070 -0.400 0.000 2.488 92 H HA 0.450 5.003 4.556 -0.005 0.000 0.322 92 H C 0.261 175.275 175.328 -0.524 0.000 1.078 92 H CA 1.031 56.691 56.048 -0.648 0.000 1.260 92 H CB 0.935 30.248 29.762 -0.748 0.000 1.425 92 H HN 0.985 nan 8.280 nan 0.000 0.471 93 G N 5.329 113.527 108.800 -1.004 0.000 2.598 93 G HA2 -0.239 3.718 3.960 -0.005 0.000 0.244 93 G HA3 -0.239 3.718 3.960 -0.005 0.000 0.244 93 G C -2.728 171.982 174.900 -0.317 0.000 1.302 93 G CA -0.311 44.418 45.100 -0.618 0.000 0.903 93 G HN 0.609 nan 8.290 nan 0.000 0.575 94 P HA 0.581 nan 4.420 nan 0.000 0.281 94 P C 0.532 177.734 177.300 -0.163 0.000 1.264 94 P CA 0.335 63.213 63.100 -0.370 0.000 0.824 94 P CB 0.605 31.998 31.700 -0.512 0.000 1.092 95 F N -3.112 116.743 119.950 -0.159 0.000 2.594 95 F HA -0.267 4.257 4.527 -0.005 0.000 0.577 95 F C 0.120 175.626 175.800 -0.490 0.000 0.509 95 F CA 1.490 59.325 58.000 -0.274 0.000 0.935 95 F CB -2.341 36.499 39.000 -0.267 0.000 1.720 95 F HN 0.261 nan 8.300 nan 0.000 0.260 96 Y N -1.973 118.337 120.300 0.017 0.000 2.446 96 Y HA 0.419 4.966 4.550 -0.005 0.000 0.345 96 Y C -0.332 175.475 175.900 -0.155 0.000 0.984 96 Y CA -1.569 56.525 58.100 -0.009 0.000 1.058 96 Y CB 0.886 39.345 38.460 -0.001 0.000 1.220 96 Y HN 0.053 nan 8.280 nan 0.000 0.455 97 W N 6.108 127.367 121.300 -0.069 0.000 2.510 97 W HA 0.530 5.187 4.660 -0.005 0.000 0.388 97 W C -1.359 175.033 176.519 -0.212 0.000 1.092 97 W CA 0.103 57.326 57.345 -0.204 0.000 1.562 97 W CB -0.153 29.294 29.460 -0.022 0.000 1.603 97 W HN 0.326 nan 8.180 nan 0.000 0.396 98 L N 4.183 125.136 121.223 -0.450 0.000 2.376 98 L HA 0.587 4.924 4.340 -0.005 0.000 0.258 98 L C -0.912 175.551 176.870 -0.677 0.000 1.013 98 L CA -1.290 53.376 54.840 -0.291 0.000 0.822 98 L CB 1.741 43.708 42.059 -0.154 0.000 1.388 98 L HN -0.113 nan 8.230 nan 0.000 0.413 99 F N -0.434 119.423 119.950 -0.154 0.000 2.467 99 F HA 0.548 5.072 4.527 -0.005 0.000 0.336 99 F C 0.087 175.719 175.800 -0.281 0.000 1.123 99 F CA -0.514 57.316 58.000 -0.283 0.000 0.964 99 F CB 2.295 41.120 39.000 -0.290 0.000 1.136 99 F HN 0.229 nan 8.300 nan 0.000 0.447 100 T N 3.854 118.283 114.554 -0.207 0.000 2.792 100 T HA 0.546 4.893 4.350 -0.005 0.000 0.280 100 T C -0.850 173.677 174.700 -0.288 0.000 0.990 100 T CA -0.499 61.511 62.100 -0.150 0.000 0.960 100 T CB 0.622 69.426 68.868 -0.106 0.000 0.939 100 T HN 0.138 nan 8.240 nan 0.000 0.439 101 F N 1.363 121.308 119.950 -0.008 0.000 2.450 101 F HA 0.588 5.112 4.527 -0.005 0.000 0.332 101 F C 1.303 177.114 175.800 0.019 0.000 1.093 101 F CA -0.678 57.311 58.000 -0.019 0.000 1.003 101 F CB 1.112 40.062 39.000 -0.083 0.000 1.151 101 F HN 0.712 nan 8.300 nan 0.000 0.474 102 G N 1.401 110.336 108.800 0.224 0.000 2.554 102 G HA2 0.082 4.039 3.960 -0.005 0.000 0.238 102 G HA3 0.082 4.039 3.960 -0.005 0.000 0.238 102 G C 0.375 175.470 174.900 0.325 0.000 1.259 102 G CA -0.435 44.794 45.100 0.216 0.000 0.843 102 G HN 0.591 nan 8.290 nan 0.000 0.582 103 Q N 0.088 120.038 119.800 0.250 0.000 2.444 103 Q HA 0.204 4.541 4.340 -0.005 0.000 0.206 103 Q C 1.237 177.417 176.000 0.300 0.000 0.948 103 Q CA 0.829 56.787 55.803 0.258 0.000 0.946 103 Q CB 0.120 28.955 28.738 0.162 0.000 1.027 103 Q HN 1.188 nan 8.270 nan 0.000 0.513 104 G N 0.101 109.048 108.800 0.246 0.000 2.617 104 G HA2 -0.123 3.834 3.960 -0.005 0.000 0.686 104 G HA3 -0.123 3.834 3.960 -0.005 0.000 0.686 104 G C -0.824 174.070 174.900 -0.011 0.000 1.214 104 G CA -0.739 44.303 45.100 -0.097 0.000 0.796 104 G HN 0.011 nan 8.290 nan 0.000 0.654 105 T N 1.676 116.207 114.554 -0.037 0.000 2.847 105 T HA 0.495 4.842 4.350 -0.005 0.000 0.291 105 T C 0.122 174.867 174.700 0.076 0.000 0.998 105 T CA -0.607 61.537 62.100 0.073 0.000 0.967 105 T CB 1.570 70.526 68.868 0.147 0.000 0.954 105 T HN 0.661 nan 8.240 nan 0.000 0.441 106 K N 3.542 123.987 120.400 0.076 0.000 2.284 106 K HA 0.445 4.762 4.320 -0.005 0.000 0.287 106 K C -0.681 176.021 176.600 0.171 0.000 1.081 106 K CA -0.449 55.903 56.287 0.109 0.000 0.910 106 K CB 0.446 33.002 32.500 0.094 0.000 1.088 106 K HN 0.346 nan 8.250 nan 0.000 0.478 107 V N 5.090 125.145 119.914 0.234 0.000 2.348 107 V HA 0.228 4.345 4.120 -0.005 0.000 0.270 107 V C -0.117 176.225 176.094 0.414 0.000 1.037 107 V CA -0.499 61.964 62.300 0.271 0.000 0.872 107 V CB 0.889 32.842 31.823 0.217 0.000 1.002 107 V HN 0.806 nan 8.190 nan 0.000 0.464 108 E N 3.581 124.022 120.200 0.401 0.000 2.281 108 E HA 0.585 4.932 4.350 -0.005 0.000 0.262 108 E C -0.808 175.950 176.600 0.263 0.000 0.933 108 E CA -1.039 55.573 56.400 0.354 0.000 0.809 108 E CB 2.627 32.498 29.700 0.285 0.000 1.242 108 E HN 0.538 nan 8.360 nan 0.000 0.418 109 I N 1.996 122.461 120.570 -0.176 0.000 2.452 109 I HA 0.077 4.244 4.170 -0.005 0.000 0.287 109 I C 0.412 176.453 176.117 -0.126 0.000 1.079 109 I CA 0.050 61.101 61.300 -0.415 0.000 1.387 109 I CB 0.195 37.776 38.000 -0.698 0.000 1.404 109 I HN 0.190 nan 8.210 nan 0.000 0.522 110 K N 7.895 128.278 120.400 -0.029 0.000 2.312 110 K HA 0.311 4.628 4.320 -0.005 0.000 0.287 110 K C -0.153 176.311 176.600 -0.226 0.000 1.062 110 K CA -0.423 55.857 56.287 -0.012 0.000 0.934 110 K CB 0.637 33.193 32.500 0.094 0.000 1.027 110 K HN 0.655 nan 8.250 nan 0.000 0.478 111 R N 0.763 120.932 120.500 -0.551 0.000 3.018 111 R HA 0.419 4.756 4.340 -0.005 0.000 0.243 111 R C -0.543 175.573 176.300 -0.307 0.000 1.315 111 R CA -0.974 54.840 56.100 -0.477 0.000 1.039 111 R CB 0.300 30.242 30.300 -0.596 0.000 1.315 111 R HN 0.498 nan 8.270 nan 0.000 0.492 112 T N -1.304 113.158 114.554 -0.154 0.000 2.868 112 T HA 0.268 4.615 4.350 -0.005 0.000 0.292 112 T C 0.522 175.289 174.700 0.112 0.000 1.028 112 T CA -0.827 61.275 62.100 0.003 0.000 1.059 112 T CB 0.971 69.841 68.868 0.003 0.000 0.991 112 T HN 0.278 nan 8.240 nan 0.000 0.531 113 V N 1.673 121.709 119.914 0.204 0.000 2.655 113 V HA 0.479 4.596 4.120 -0.005 0.000 0.300 113 V C 0.691 176.931 176.094 0.243 0.000 1.044 113 V CA 0.033 62.515 62.300 0.304 0.000 1.095 113 V CB 0.246 32.206 31.823 0.228 0.000 0.952 113 V HN 1.239 nan 8.190 nan 0.000 0.485 114 A N 4.662 127.669 122.820 0.313 0.000 2.353 114 A HA 0.825 5.142 4.320 -0.005 0.000 0.299 114 A C -0.006 177.684 177.584 0.176 0.000 1.089 114 A CA -0.244 51.918 52.037 0.208 0.000 0.736 114 A CB 1.218 20.320 19.000 0.170 0.000 1.195 114 A HN 1.275 nan 8.150 nan 0.000 0.447 115 A N 4.236 127.117 122.820 0.102 0.000 2.445 115 A HA 0.654 4.971 4.320 -0.005 0.000 0.242 115 A C -2.152 175.402 177.584 -0.050 0.000 1.075 115 A CA -1.050 50.979 52.037 -0.013 0.000 0.777 115 A CB -0.358 18.657 19.000 0.025 0.000 1.013 115 A HN 0.609 nan 8.150 nan 0.000 0.493 116 P HA 0.215 nan 4.420 nan 0.000 0.278 116 P C -0.580 176.688 177.300 -0.053 0.000 1.238 116 P CA -0.213 62.865 63.100 -0.037 0.000 0.794 116 P CB 0.975 32.518 31.700 -0.261 0.000 0.955 117 S N 0.875 116.581 115.700 0.010 0.000 2.513 117 S HA 0.333 4.800 4.470 -0.005 0.000 0.276 117 S C 0.178 174.623 174.600 -0.259 0.000 1.254 117 S CA -0.580 57.536 58.200 -0.140 0.000 1.053 117 S CB 0.498 63.686 63.200 -0.019 0.000 0.958 117 S HN 0.207 nan 8.310 nan 0.000 0.491 118 V N 4.310 123.929 119.914 -0.491 0.000 2.483 118 V HA 0.601 4.718 4.120 -0.005 0.000 0.295 118 V C -0.851 174.829 176.094 -0.689 0.000 1.035 118 V CA -0.565 61.498 62.300 -0.394 0.000 0.896 118 V CB 0.628 32.294 31.823 -0.262 0.000 0.986 118 V HN 0.773 nan 8.190 nan 0.000 0.447 119 F N 4.033 123.923 119.950 -0.100 0.000 2.569 119 F HA 0.650 5.175 4.527 -0.004 0.000 0.312 119 F C -0.285 175.331 175.800 -0.305 0.000 1.109 119 F CA -0.544 57.315 58.000 -0.236 0.000 0.919 119 F CB 1.968 40.798 39.000 -0.283 0.000 1.211 119 F HN 0.304 nan 8.300 nan 0.000 0.446 120 I N 2.795 123.247 120.570 -0.197 0.000 2.474 120 I HA 0.556 4.723 4.170 -0.005 0.000 0.294 120 I C -1.666 174.293 176.117 -0.263 0.000 1.005 120 I CA -0.727 60.533 61.300 -0.065 0.000 1.113 120 I CB 1.331 39.430 38.000 0.165 0.000 1.289 120 I HN 0.440 nan 8.210 nan 0.000 0.436 121 F N 8.051 128.161 119.950 0.268 0.000 2.460 121 F HA 0.504 5.029 4.527 -0.005 0.000 0.341 121 F C -2.120 173.692 175.800 0.020 0.000 1.130 121 F CA -2.281 55.782 58.000 0.105 0.000 0.962 121 F CB 1.112 40.156 39.000 0.073 0.000 1.171 121 F HN 0.250 nan 8.300 nan 0.000 0.436 122 P HA 0.155 nan 4.420 nan 0.000 0.272 122 P C -2.619 174.548 177.300 -0.223 0.000 1.240 122 P CA -1.404 61.406 63.100 -0.484 0.000 0.791 122 P CB -0.032 31.027 31.700 -1.068 0.000 0.978 123 P HA 0.031 nan 4.420 nan 0.000 0.271 123 P C 0.110 177.273 177.300 -0.229 0.000 1.216 123 P CA 0.100 63.021 63.100 -0.299 0.000 0.771 123 P CB 0.157 31.544 31.700 -0.521 0.000 0.864 124 S N 1.596 117.202 115.700 -0.157 0.000 2.560 124 S HA 0.010 4.477 4.470 -0.005 0.000 0.284 124 S C 0.930 175.465 174.600 -0.108 0.000 1.327 124 S CA -0.272 57.860 58.200 -0.113 0.000 1.055 124 S CB 0.260 63.404 63.200 -0.093 0.000 0.868 124 S HN 0.399 nan 8.310 nan 0.000 0.506 125 D N 2.016 122.371 120.400 -0.075 0.000 2.265 125 D HA -0.112 4.525 4.640 -0.005 0.000 0.208 125 D C 2.088 178.358 176.300 -0.050 0.000 0.977 125 D CA 1.678 55.646 54.000 -0.054 0.000 0.871 125 D CB -0.250 40.531 40.800 -0.031 0.000 0.925 125 D HN 0.789 nan 8.370 nan 0.000 0.485 126 S N 0.452 116.119 115.700 -0.054 0.000 2.371 126 S HA -0.194 4.273 4.470 -0.005 0.000 0.224 126 S C 1.984 176.550 174.600 -0.056 0.000 1.029 126 S CA 0.666 58.837 58.200 -0.048 0.000 0.978 126 S CB -0.319 62.853 63.200 -0.046 0.000 0.833 126 S HN 0.248 nan 8.310 nan 0.000 0.466 127 Q N 1.081 120.836 119.800 -0.076 0.000 2.046 127 Q HA -0.004 4.333 4.340 -0.005 0.000 0.200 127 Q C 2.234 178.182 176.000 -0.087 0.000 0.975 127 Q CA 1.250 57.002 55.803 -0.085 0.000 0.836 127 Q CB -0.325 28.347 28.738 -0.111 0.000 0.896 127 Q HN 0.581 nan 8.270 nan 0.000 0.428 128 L N 0.467 121.628 121.223 -0.104 0.000 2.043 128 L HA -0.276 4.061 4.340 -0.005 0.000 0.212 128 L C 2.791 179.636 176.870 -0.041 0.000 1.075 128 L CA 1.772 56.563 54.840 -0.082 0.000 0.752 128 L CB -0.578 41.436 42.059 -0.074 0.000 0.891 128 L HN 0.113 nan 8.230 nan 0.000 0.432 129 K N 0.094 120.472 120.400 -0.036 0.000 2.103 129 K HA -0.163 4.154 4.320 -0.005 0.000 0.207 129 K C 2.283 178.870 176.600 -0.022 0.000 1.048 129 K CA 1.610 57.884 56.287 -0.023 0.000 0.930 129 K CB -0.514 31.973 32.500 -0.022 0.000 0.716 129 K HN 0.704 nan 8.250 nan 0.000 0.444 130 S N -2.032 113.649 115.700 -0.030 0.000 2.489 130 S HA 0.188 4.655 4.470 -0.005 0.000 0.228 130 S C 1.651 176.236 174.600 -0.025 0.000 0.995 130 S CA 1.009 59.193 58.200 -0.027 0.000 0.934 130 S CB 0.219 63.399 63.200 -0.032 0.000 0.771 130 S HN 0.947 nan 8.310 nan 0.000 0.522 131 G N -0.425 108.358 108.800 -0.029 0.000 2.260 131 G HA2 -0.069 3.888 3.960 -0.005 0.000 0.179 131 G HA3 -0.069 3.888 3.960 -0.005 0.000 0.179 131 G C 0.078 174.963 174.900 -0.025 0.000 1.002 131 G CA -0.042 45.046 45.100 -0.020 0.000 0.677 131 G HN 0.623 nan 8.290 nan 0.000 0.486 132 T N 0.215 114.741 114.554 -0.048 0.000 2.930 132 T HA 0.777 5.124 4.350 -0.005 0.000 0.290 132 T C -0.322 174.306 174.700 -0.121 0.000 1.052 132 T CA 0.208 62.271 62.100 -0.061 0.000 1.017 132 T CB 2.155 70.990 68.868 -0.054 0.000 1.137 132 T HN 1.407 nan 8.240 nan 0.000 0.511 133 A N 1.602 124.334 122.820 -0.147 0.000 2.646 133 A HA 0.644 4.961 4.320 -0.005 0.000 0.312 133 A C -0.106 177.333 177.584 -0.241 0.000 1.245 133 A CA -0.647 51.207 52.037 -0.305 0.000 0.755 133 A CB 0.450 19.161 19.000 -0.482 0.000 1.132 133 A HN 0.595 nan 8.150 nan 0.000 0.458 134 S N 0.845 116.424 115.700 -0.203 0.000 2.499 134 S HA 0.504 4.971 4.470 -0.005 0.000 0.279 134 S C 0.036 174.560 174.600 -0.128 0.000 1.219 134 S CA -0.367 57.747 58.200 -0.144 0.000 1.062 134 S CB 1.192 64.338 63.200 -0.091 0.000 0.978 134 S HN 0.559 nan 8.310 nan 0.000 0.489 135 V N 4.329 124.172 119.914 -0.118 0.000 2.384 135 V HA 0.425 4.542 4.120 -0.005 0.000 0.287 135 V C -0.241 175.968 176.094 0.191 0.000 1.020 135 V CA -0.720 61.595 62.300 0.026 0.000 0.850 135 V CB 1.399 33.186 31.823 -0.059 0.000 0.987 135 V HN 0.639 nan 8.190 nan 0.000 0.436 136 V N 3.897 124.061 119.914 0.418 0.000 2.435 136 V HA 0.397 4.514 4.120 -0.005 0.000 0.290 136 V C -0.059 176.436 176.094 0.670 0.000 1.030 136 V CA -0.458 62.155 62.300 0.520 0.000 0.881 136 V CB 1.717 33.773 31.823 0.388 0.000 0.983 136 V HN 1.013 nan 8.190 nan 0.000 0.445 137 c N 7.278 126.242 118.600 0.606 0.000 2.319 137 c HA 0.742 5.309 4.570 -0.005 0.000 0.323 137 c C -0.503 173.756 174.090 0.281 0.000 1.277 137 c CA -0.643 55.865 56.329 0.299 0.000 1.517 137 c CB 0.218 42.665 42.510 -0.105 0.000 2.206 137 c HN 0.831 nan 8.230 nan 0.000 0.486 138 L N 7.148 128.553 121.223 0.303 0.000 2.282 138 L HA 0.727 5.064 4.340 -0.005 0.000 0.288 138 L C -1.086 175.951 176.870 0.279 0.000 1.033 138 L CA -0.070 54.979 54.840 0.348 0.000 0.807 138 L CB 1.177 43.536 42.059 0.500 0.000 1.209 138 L HN 0.576 nan 8.230 nan 0.000 0.423 139 L N 5.886 127.263 121.223 0.256 0.000 2.276 139 L HA 0.486 4.823 4.340 -0.005 0.000 0.286 139 L C 0.022 177.154 176.870 0.438 0.000 1.024 139 L CA 0.063 55.039 54.840 0.227 0.000 0.826 139 L CB 0.934 43.016 42.059 0.038 0.000 1.211 139 L HN 0.628 nan 8.230 nan 0.000 0.422 140 N N 2.993 121.929 118.700 0.394 0.000 2.408 140 N HA 0.231 4.968 4.740 -0.005 0.000 0.280 140 N C -0.666 175.024 175.510 0.299 0.000 1.002 140 N CA -0.420 52.842 53.050 0.354 0.000 0.907 140 N CB 0.745 39.477 38.487 0.408 0.000 1.161 140 N HN 0.602 nan 8.380 nan 0.000 0.488 141 N N 1.765 120.554 118.700 0.149 0.000 2.726 141 N HA -0.201 4.536 4.740 -0.005 0.000 0.253 141 N C -1.492 174.070 175.510 0.086 0.000 1.059 141 N CA 0.842 53.915 53.050 0.038 0.000 0.701 141 N CB -1.416 37.110 38.487 0.064 0.000 0.899 141 N HN 0.450 nan 8.380 nan 0.000 0.548 142 F N -1.968 118.015 119.950 0.056 0.000 2.598 142 F HA 0.845 5.370 4.527 -0.004 0.000 0.327 142 F C -0.421 175.519 175.800 0.233 0.000 1.057 142 F CA -1.386 56.622 58.000 0.013 0.000 0.957 142 F CB 1.331 40.170 39.000 -0.267 0.000 1.278 142 F HN 0.009 nan 8.300 nan 0.000 0.484 143 Y N 2.146 122.661 120.300 0.359 0.000 2.479 143 Y HA 0.539 5.086 4.550 -0.005 0.000 0.338 143 Y C -2.914 173.291 175.900 0.508 0.000 1.055 143 Y CA -2.261 56.081 58.100 0.403 0.000 1.023 143 Y CB 2.622 41.197 38.460 0.192 0.000 1.287 143 Y HN 0.509 nan 8.280 nan 0.000 0.447 144 P HA 0.229 nan 4.420 nan 0.000 0.282 144 P C 0.086 177.410 177.300 0.039 0.000 1.287 144 P CA -0.242 62.486 63.100 -0.620 0.000 0.792 144 P CB 1.224 32.600 31.700 -0.540 0.000 1.163 145 R N -0.321 120.020 120.500 -0.265 0.000 2.159 145 R HA -0.133 4.204 4.340 -0.005 0.000 0.237 145 R C 0.036 176.399 176.300 0.104 0.000 1.131 145 R CA 1.248 57.187 56.100 -0.270 0.000 0.982 145 R CB -0.298 29.485 30.300 -0.862 0.000 0.868 145 R HN 0.477 nan 8.270 nan 0.000 0.453 146 E N 0.140 120.341 120.200 0.001 0.000 2.324 146 E HA 0.310 4.657 4.350 -0.005 0.000 0.271 146 E C -0.891 175.710 176.600 0.002 0.000 1.028 146 E CA 0.375 56.761 56.400 -0.023 0.000 0.890 146 E CB 1.566 31.210 29.700 -0.093 0.000 1.004 146 E HN 0.384 nan 8.360 nan 0.000 0.431 147 A N 3.247 126.054 122.820 -0.021 0.000 2.609 147 A HA 0.679 4.996 4.320 -0.005 0.000 0.291 147 A C -1.195 176.341 177.584 -0.079 0.000 1.096 147 A CA -0.875 51.114 52.037 -0.079 0.000 0.684 147 A CB 1.585 20.425 19.000 -0.266 0.000 1.282 147 A HN 0.427 nan 8.150 nan 0.000 0.412 148 K N 1.021 121.365 120.400 -0.094 0.000 2.376 148 K HA 0.661 4.978 4.320 -0.005 0.000 0.257 148 K C -1.751 174.786 176.600 -0.105 0.000 0.939 148 K CA -0.425 55.815 56.287 -0.078 0.000 0.809 148 K CB 1.805 34.265 32.500 -0.067 0.000 1.121 148 K HN 0.499 nan 8.250 nan 0.000 0.425 149 V N 4.325 124.183 119.914 -0.094 0.000 2.448 149 V HA 0.341 4.458 4.120 -0.005 0.000 0.295 149 V C -0.728 175.288 176.094 -0.130 0.000 1.025 149 V CA -0.806 61.402 62.300 -0.154 0.000 0.859 149 V CB 1.492 33.223 31.823 -0.154 0.000 0.988 149 V HN 0.784 nan 8.190 nan 0.000 0.431 150 Q N 3.251 122.942 119.800 -0.182 0.000 2.331 150 Q HA 0.421 4.758 4.340 -0.005 0.000 0.267 150 Q C -1.474 174.425 176.000 -0.169 0.000 1.006 150 Q CA -0.440 55.302 55.803 -0.102 0.000 0.818 150 Q CB 2.529 31.230 28.738 -0.061 0.000 1.276 150 Q HN 0.727 nan 8.270 nan 0.000 0.450 151 W N 2.184 123.484 121.300 -0.000 0.000 2.316 151 W HA 0.364 5.021 4.660 -0.006 0.000 0.321 151 W C 0.162 176.660 176.519 -0.035 0.000 1.203 151 W CA -0.322 57.025 57.345 0.003 0.000 1.214 151 W CB 1.005 30.488 29.460 0.038 0.000 1.169 151 W HN 0.217 nan 8.180 nan 0.000 0.561 152 K N 2.627 123.145 120.400 0.196 0.000 2.656 152 K HA 0.349 4.666 4.320 -0.005 0.000 0.241 152 K C -1.458 175.099 176.600 -0.070 0.000 0.967 152 K CA -0.673 55.629 56.287 0.026 0.000 0.946 152 K CB 1.725 34.206 32.500 -0.031 0.000 1.164 152 K HN 0.153 nan 8.250 nan 0.000 0.459 153 V N 3.791 123.597 119.914 -0.180 0.000 2.318 153 V HA 0.095 4.212 4.120 -0.005 0.000 0.271 153 V C -0.088 175.732 176.094 -0.456 0.000 1.030 153 V CA -0.417 61.611 62.300 -0.454 0.000 0.844 153 V CB 0.783 32.283 31.823 -0.539 0.000 1.015 153 V HN 0.842 nan 8.190 nan 0.000 0.460 154 D N 4.030 124.201 120.400 -0.380 0.000 2.746 154 D HA -0.205 4.432 4.640 -0.005 0.000 0.236 154 D C 0.799 177.001 176.300 -0.162 0.000 1.129 154 D CA 1.146 55.008 54.000 -0.230 0.000 0.691 154 D CB -1.238 39.456 40.800 -0.176 0.000 1.077 154 D HN 0.914 nan 8.370 nan 0.000 0.432 155 N N -1.950 116.662 118.700 -0.147 0.000 2.741 155 N HA -0.252 4.485 4.740 -0.005 0.000 0.251 155 N C -0.512 174.941 175.510 -0.095 0.000 1.112 155 N CA 1.288 54.276 53.050 -0.102 0.000 0.750 155 N CB -0.574 37.867 38.487 -0.077 0.000 1.119 155 N HN 0.609 nan 8.380 nan 0.000 0.561 156 A N 0.309 123.055 122.820 -0.125 0.000 2.258 156 A HA 0.577 4.894 4.320 -0.005 0.000 0.316 156 A C -0.052 177.489 177.584 -0.071 0.000 1.279 156 A CA -0.565 51.409 52.037 -0.105 0.000 0.876 156 A CB 0.663 19.573 19.000 -0.150 0.000 1.170 156 A HN 0.349 nan 8.150 nan 0.000 0.520 157 L N 3.138 124.338 121.223 -0.038 0.000 2.500 157 L HA 0.145 4.482 4.340 -0.005 0.000 0.272 157 L C 0.214 177.092 176.870 0.013 0.000 1.149 157 L CA 0.568 55.405 54.840 -0.004 0.000 0.897 157 L CB 0.059 42.115 42.059 -0.005 0.000 1.178 157 L HN 0.669 nan 8.230 nan 0.000 0.473 158 Q N 3.304 123.137 119.800 0.055 0.000 2.340 158 Q HA 0.358 4.695 4.340 -0.005 0.000 0.249 158 Q C -0.378 175.665 176.000 0.071 0.000 0.957 158 Q CA -0.069 55.772 55.803 0.062 0.000 0.882 158 Q CB 1.420 30.224 28.738 0.110 0.000 1.235 158 Q HN 0.711 nan 8.270 nan 0.000 0.439 159 S N -0.924 114.805 115.700 0.049 0.000 2.572 159 S HA 0.559 5.026 4.470 -0.005 0.000 0.274 159 S C 0.383 175.006 174.600 0.038 0.000 1.150 159 S CA 0.421 58.650 58.200 0.048 0.000 0.944 159 S CB 0.990 64.209 63.200 0.032 0.000 1.071 159 S HN 0.855 nan 8.310 nan 0.000 0.479 160 G N 4.200 113.027 108.800 0.044 0.000 2.253 160 G HA2 -0.285 3.672 3.960 -0.005 0.000 0.251 160 G HA3 -0.285 3.672 3.960 -0.005 0.000 0.251 160 G C 0.368 175.284 174.900 0.026 0.000 0.998 160 G CA 0.655 45.775 45.100 0.034 0.000 0.621 160 G HN 1.131 nan 8.290 nan 0.000 0.524 161 N N 0.644 119.356 118.700 0.019 0.000 2.251 161 N HA 0.336 5.073 4.740 -0.005 0.000 0.217 161 N C 0.449 175.933 175.510 -0.044 0.000 1.124 161 N CA 0.775 53.819 53.050 -0.011 0.000 0.843 161 N CB 0.208 38.683 38.487 -0.021 0.000 1.024 161 N HN 0.893 nan 8.380 nan 0.000 0.501 162 S N -1.067 114.636 115.700 0.005 0.000 2.599 162 S HA 0.577 5.044 4.470 -0.005 0.000 0.294 162 S C -0.829 173.817 174.600 0.076 0.000 1.094 162 S CA -0.895 57.320 58.200 0.025 0.000 0.931 162 S CB 2.182 65.461 63.200 0.132 0.000 1.093 162 S HN 0.134 nan 8.310 nan 0.000 0.488 163 Q N 0.444 120.300 119.800 0.094 0.000 2.347 163 Q HA 0.447 4.784 4.340 -0.005 0.000 0.271 163 Q C -1.172 174.907 176.000 0.132 0.000 1.064 163 Q CA -0.574 55.286 55.803 0.095 0.000 0.800 163 Q CB 2.603 31.378 28.738 0.063 0.000 1.304 163 Q HN 0.714 nan 8.270 nan 0.000 0.438 164 E N 0.811 121.083 120.200 0.120 0.000 2.212 164 E HA 0.578 4.925 4.350 -0.005 0.000 0.270 164 E C -0.990 175.674 176.600 0.106 0.000 0.956 164 E CA -0.562 55.916 56.400 0.129 0.000 0.825 164 E CB 2.180 31.951 29.700 0.119 0.000 1.167 164 E HN 0.281 nan 8.360 nan 0.000 0.400 165 S N 1.033 116.804 115.700 0.117 0.000 2.548 165 S HA 0.494 4.961 4.470 -0.005 0.000 0.276 165 S C -1.392 173.280 174.600 0.121 0.000 1.129 165 S CA -0.635 57.626 58.200 0.101 0.000 0.931 165 S CB 1.283 64.537 63.200 0.089 0.000 1.068 165 S HN 0.249 nan 8.310 nan 0.000 0.480 166 V N 3.486 123.464 119.914 0.107 0.000 2.656 166 V HA 0.579 4.696 4.120 -0.005 0.000 0.307 166 V C 0.462 176.621 176.094 0.108 0.000 1.051 166 V CA -0.908 61.465 62.300 0.122 0.000 0.893 166 V CB 1.819 33.701 31.823 0.100 0.000 0.999 166 V HN 0.995 nan 8.190 nan 0.000 0.426 167 T N 0.506 115.129 114.554 0.115 0.000 2.868 167 T HA 0.409 4.756 4.350 -0.005 0.000 0.292 167 T C 0.009 174.808 174.700 0.165 0.000 1.028 167 T CA -0.627 61.533 62.100 0.101 0.000 1.059 167 T CB 0.976 69.879 68.868 0.058 0.000 0.991 167 T HN 0.561 nan 8.240 nan 0.000 0.531 168 E N 0.938 121.211 120.200 0.122 0.000 2.408 168 E HA 0.049 4.396 4.350 -0.005 0.000 0.259 168 E C 0.310 176.940 176.600 0.049 0.000 1.110 168 E CA -0.238 56.249 56.400 0.145 0.000 0.929 168 E CB 0.318 30.070 29.700 0.087 0.000 0.971 168 E HN 0.751 nan 8.360 nan 0.000 0.438 169 Q N 1.871 121.648 119.800 -0.038 0.000 2.320 169 Q HA -0.135 4.202 4.340 -0.005 0.000 0.311 169 Q C -0.025 175.826 176.000 -0.249 0.000 1.083 169 Q CA 0.340 55.882 55.803 -0.434 0.000 1.001 169 Q CB 0.393 28.899 28.738 -0.388 0.000 1.074 169 Q HN 0.355 nan 8.270 nan 0.000 0.379 170 D N 1.986 122.222 120.400 -0.274 0.000 2.455 170 D HA -0.067 4.570 4.640 -0.005 0.000 0.241 170 D C 0.622 176.828 176.300 -0.156 0.000 1.138 170 D CA 0.568 54.467 54.000 -0.168 0.000 0.877 170 D CB 1.006 41.714 40.800 -0.153 0.000 1.187 170 D HN 0.722 nan 8.370 nan 0.000 0.451 171 S N 2.863 118.502 115.700 -0.102 0.000 2.395 171 S HA -0.110 4.357 4.470 -0.005 0.000 0.225 171 S C 2.128 176.675 174.600 -0.089 0.000 1.027 171 S CA 1.179 59.328 58.200 -0.085 0.000 0.965 171 S CB -0.215 62.958 63.200 -0.045 0.000 0.812 171 S HN 0.629 nan 8.310 nan 0.000 0.482 172 K N 2.469 122.821 120.400 -0.079 0.000 1.967 172 K HA -0.079 4.238 4.320 -0.005 0.000 0.212 172 K C 1.612 178.155 176.600 -0.095 0.000 1.044 172 K CA 1.719 57.963 56.287 -0.071 0.000 0.942 172 K CB -1.607 30.861 32.500 -0.053 0.000 0.726 172 K HN 0.796 nan 8.250 nan 0.000 0.440 173 D N -2.116 118.219 120.400 -0.108 0.000 2.395 173 D HA 0.189 4.826 4.640 -0.005 0.000 0.213 173 D C 0.118 176.311 176.300 -0.178 0.000 1.110 173 D CA 0.613 54.541 54.000 -0.120 0.000 0.835 173 D CB 0.398 41.148 40.800 -0.083 0.000 0.965 173 D HN 0.223 nan 8.370 nan 0.000 0.505 174 S N -1.104 114.461 115.700 -0.225 0.000 3.380 174 S HA -0.202 4.265 4.470 -0.005 0.000 0.300 174 S C 0.623 175.004 174.600 -0.364 0.000 1.255 174 S CA 1.170 59.181 58.200 -0.316 0.000 0.963 174 S CB -2.564 60.423 63.200 -0.356 0.000 1.106 174 S HN 0.847 nan 8.310 nan 0.000 0.629 175 T N -1.064 113.305 114.554 -0.307 0.000 2.912 175 T HA 0.732 5.079 4.350 -0.005 0.000 0.280 175 T C -0.183 174.198 174.700 -0.531 0.000 0.989 175 T CA -0.633 61.298 62.100 -0.282 0.000 0.995 175 T CB 0.959 69.745 68.868 -0.136 0.000 1.077 175 T HN 0.176 nan 8.240 nan 0.000 0.531 176 Y N -0.472 119.600 120.300 -0.380 0.000 2.534 176 Y HA 0.657 5.204 4.550 -0.005 0.000 0.329 176 Y C 0.678 176.098 175.900 -0.801 0.000 1.154 176 Y CA -0.910 56.862 58.100 -0.547 0.000 1.192 176 Y CB 2.152 40.268 38.460 -0.573 0.000 1.275 176 Y HN 0.730 nan 8.280 nan 0.000 0.491 177 S N 1.509 117.064 115.700 -0.242 0.000 2.570 177 S HA 0.713 5.180 4.470 -0.005 0.000 0.286 177 S C -1.704 173.012 174.600 0.193 0.000 1.099 177 S CA -0.784 57.404 58.200 -0.020 0.000 0.913 177 S CB 1.881 65.118 63.200 0.061 0.000 1.085 177 S HN 0.567 nan 8.310 nan 0.000 0.480 178 L N 2.310 123.773 121.223 0.400 0.000 2.431 178 L HA 0.752 5.089 4.340 -0.005 0.000 0.266 178 L C -0.771 176.255 176.870 0.259 0.000 0.978 178 L CA -0.267 54.772 54.840 0.333 0.000 0.822 178 L CB 1.990 44.295 42.059 0.410 0.000 1.310 178 L HN 0.783 nan 8.230 nan 0.000 0.409 179 S N 2.042 117.868 115.700 0.210 0.000 2.472 179 S HA 0.698 5.165 4.470 -0.005 0.000 0.303 179 S C -0.622 174.109 174.600 0.219 0.000 1.099 179 S CA -0.603 57.726 58.200 0.216 0.000 1.077 179 S CB 1.777 65.088 63.200 0.186 0.000 1.031 179 S HN 0.626 nan 8.310 nan 0.000 0.487 180 S N 1.884 117.753 115.700 0.280 0.000 2.552 180 S HA 0.633 5.099 4.470 -0.005 0.000 0.314 180 S C -0.909 174.002 174.600 0.517 0.000 1.099 180 S CA -0.481 57.944 58.200 0.377 0.000 1.070 180 S CB 0.813 64.244 63.200 0.386 0.000 0.998 180 S HN 0.806 nan 8.310 nan 0.000 0.474 181 T N 5.531 120.280 114.554 0.325 0.000 2.772 181 T HA 0.395 4.742 4.350 -0.005 0.000 0.288 181 T C -0.612 174.043 174.700 -0.075 0.000 0.994 181 T CA -0.408 61.788 62.100 0.161 0.000 0.951 181 T CB 0.884 69.805 68.868 0.088 0.000 0.933 181 T HN 0.551 nan 8.240 nan 0.000 0.447 182 L N 4.360 125.297 121.223 -0.476 0.000 2.290 182 L HA 0.512 4.849 4.340 -0.005 0.000 0.284 182 L C -0.085 176.591 176.870 -0.323 0.000 1.078 182 L CA 0.313 54.762 54.840 -0.651 0.000 0.815 182 L CB 0.765 42.021 42.059 -1.337 0.000 1.162 182 L HN 0.599 nan 8.230 nan 0.000 0.435 183 T N 6.403 120.846 114.554 -0.185 0.000 2.779 183 T HA 0.624 4.971 4.350 -0.005 0.000 0.280 183 T C -0.149 174.519 174.700 -0.053 0.000 0.987 183 T CA -0.469 61.569 62.100 -0.103 0.000 0.966 183 T CB 0.835 69.664 68.868 -0.064 0.000 0.933 183 T HN 0.438 nan 8.240 nan 0.000 0.442 184 L N 1.506 122.720 121.223 -0.014 0.000 2.256 184 L HA 0.707 5.044 4.340 -0.005 0.000 0.261 184 L C 0.714 177.608 176.870 0.041 0.000 1.022 184 L CA -1.353 53.520 54.840 0.054 0.000 0.828 184 L CB 1.613 43.772 42.059 0.168 0.000 1.374 184 L HN 0.681 nan 8.230 nan 0.000 0.436 185 S N -1.018 114.721 115.700 0.065 0.000 2.617 185 S HA 0.183 4.650 4.470 -0.005 0.000 0.269 185 S C 0.718 175.372 174.600 0.090 0.000 1.292 185 S CA -0.554 57.677 58.200 0.052 0.000 1.010 185 S CB 1.666 64.893 63.200 0.046 0.000 0.944 185 S HN 0.721 nan 8.310 nan 0.000 0.536 186 K N 1.404 121.841 120.400 0.062 0.000 2.020 186 K HA -0.198 4.119 4.320 -0.005 0.000 0.212 186 K C 2.274 178.958 176.600 0.140 0.000 1.050 186 K CA 1.640 57.986 56.287 0.098 0.000 0.929 186 K CB -1.003 31.527 32.500 0.050 0.000 0.714 186 K HN 0.822 nan 8.250 nan 0.000 0.443 187 A N 0.851 123.722 122.820 0.085 0.000 1.986 187 A HA -0.242 4.075 4.320 -0.005 0.000 0.220 187 A C 1.802 179.424 177.584 0.065 0.000 1.171 187 A CA 2.314 54.389 52.037 0.063 0.000 0.640 187 A CB -0.649 18.374 19.000 0.038 0.000 0.811 187 A HN 0.563 nan 8.150 nan 0.000 0.451 188 D N -2.655 117.806 120.400 0.100 0.000 2.183 188 D HA -0.078 4.559 4.640 -0.005 0.000 0.205 188 D C 1.650 178.072 176.300 0.203 0.000 0.962 188 D CA 0.878 54.949 54.000 0.118 0.000 0.849 188 D CB -0.223 40.661 40.800 0.139 0.000 0.978 188 D HN 0.499 nan 8.370 nan 0.000 0.488 189 Y N 1.319 121.700 120.300 0.134 0.000 2.224 189 Y HA -0.100 4.447 4.550 -0.005 0.000 0.289 189 Y C 1.613 177.635 175.900 0.203 0.000 1.146 189 Y CA 1.323 59.546 58.100 0.205 0.000 1.182 189 Y CB 0.144 38.645 38.460 0.069 0.000 0.983 189 Y HN -0.091 nan 8.280 nan 0.000 0.524 190 E N 0.330 120.593 120.200 0.105 0.000 2.427 190 E HA -0.087 4.260 4.350 -0.005 0.000 0.196 190 E C 1.707 178.262 176.600 -0.075 0.000 1.028 190 E CA 0.641 57.043 56.400 0.004 0.000 0.864 190 E CB -0.065 29.674 29.700 0.065 0.000 0.813 190 E HN 0.583 nan 8.360 nan 0.000 0.514 191 K N -0.111 120.200 120.400 -0.149 0.000 2.076 191 K HA -0.007 4.310 4.320 -0.005 0.000 0.204 191 K C 0.761 177.137 176.600 -0.373 0.000 1.051 191 K CA 0.753 56.845 56.287 -0.326 0.000 0.949 191 K CB 0.104 32.266 32.500 -0.563 0.000 0.726 191 K HN 0.173 nan 8.250 nan 0.000 0.443 192 H N -0.066 118.969 119.070 -0.058 0.000 2.479 192 H HA 0.152 4.705 4.556 -0.005 0.000 0.335 192 H C 0.561 175.808 175.328 -0.136 0.000 1.142 192 H CA -0.114 55.843 56.048 -0.152 0.000 1.234 192 H CB 2.132 31.713 29.762 -0.301 0.000 1.503 192 H HN -0.058 nan 8.280 nan 0.000 0.510 193 K N 1.346 121.728 120.400 -0.028 0.000 2.157 193 K HA 0.126 4.443 4.320 -0.005 0.000 0.207 193 K C -0.050 176.540 176.600 -0.017 0.000 1.030 193 K CA 0.276 56.568 56.287 0.009 0.000 0.965 193 K CB 0.461 32.963 32.500 0.003 0.000 0.877 193 K HN 0.240 nan 8.250 nan 0.000 0.460 194 V N 2.851 122.663 119.914 -0.171 0.000 2.408 194 V HA 0.179 4.296 4.120 -0.005 0.000 0.267 194 V C -1.037 174.795 176.094 -0.437 0.000 1.047 194 V CA -0.437 61.741 62.300 -0.203 0.000 0.937 194 V CB 0.315 32.050 31.823 -0.146 0.000 0.999 194 V HN 0.148 nan 8.190 nan 0.000 0.472 195 Y N 3.118 123.147 120.300 -0.451 0.000 2.328 195 Y HA 0.721 5.269 4.550 -0.004 0.000 0.337 195 Y C 0.373 176.096 175.900 -0.296 0.000 0.966 195 Y CA -0.489 57.368 58.100 -0.404 0.000 1.136 195 Y CB 1.857 39.919 38.460 -0.663 0.000 1.170 195 Y HN 0.717 nan 8.280 nan 0.000 0.470 196 A N 2.282 125.126 122.820 0.039 0.000 2.371 196 A HA 0.745 5.062 4.320 -0.005 0.000 0.311 196 A C -0.909 176.632 177.584 -0.071 0.000 1.068 196 A CA -0.768 51.255 52.037 -0.023 0.000 0.744 196 A CB 0.471 19.427 19.000 -0.072 0.000 1.239 196 A HN 0.953 nan 8.150 nan 0.000 0.435 197 c N 1.355 119.770 118.600 -0.309 0.000 2.319 197 c HA 0.816 5.383 4.570 -0.005 0.000 0.323 197 c C -0.354 173.512 174.090 -0.373 0.000 1.277 197 c CA -0.613 55.334 56.329 -0.636 0.000 1.517 197 c CB 0.191 41.964 42.510 -1.228 0.000 2.206 197 c HN 0.963 nan 8.230 nan 0.000 0.486 198 E N 2.979 122.992 120.200 -0.311 0.000 2.133 198 E HA 0.614 4.961 4.350 -0.005 0.000 0.274 198 E C -1.269 175.209 176.600 -0.203 0.000 0.930 198 E CA -0.468 55.807 56.400 -0.208 0.000 0.770 198 E CB 1.605 31.218 29.700 -0.146 0.000 1.104 198 E HN 0.730 nan 8.360 nan 0.000 0.403 199 V N 4.386 124.192 119.914 -0.180 0.000 2.384 199 V HA 0.298 4.415 4.120 -0.005 0.000 0.287 199 V C -0.165 175.856 176.094 -0.122 0.000 1.020 199 V CA -0.590 61.609 62.300 -0.169 0.000 0.850 199 V CB 1.717 33.422 31.823 -0.196 0.000 0.987 199 V HN 0.745 nan 8.190 nan 0.000 0.436 200 T N 5.006 119.498 114.554 -0.104 0.000 2.794 200 T HA 0.516 4.863 4.350 -0.005 0.000 0.280 200 T C -0.668 174.006 174.700 -0.043 0.000 0.987 200 T CA -0.267 61.791 62.100 -0.071 0.000 0.993 200 T CB 0.515 69.340 68.868 -0.072 0.000 0.939 200 T HN 0.747 nan 8.240 nan 0.000 0.449 201 H N 2.129 121.117 119.070 -0.137 0.000 2.974 201 H HA 0.147 4.700 4.556 -0.005 0.000 0.366 201 H C 0.748 176.031 175.328 -0.075 0.000 1.155 201 H CA -0.547 55.418 56.048 -0.137 0.000 1.186 201 H CB 2.042 31.685 29.762 -0.199 0.000 1.799 201 H HN 0.755 nan 8.280 nan 0.000 0.541 202 Q N 2.288 121.798 119.800 -0.483 0.000 2.226 202 Q HA -0.046 4.291 4.340 -0.005 0.000 0.204 202 Q C 1.202 177.185 176.000 -0.028 0.000 0.975 202 Q CA 1.621 57.291 55.803 -0.223 0.000 0.866 202 Q CB -0.176 28.416 28.738 -0.243 0.000 0.915 202 Q HN 0.728 nan 8.270 nan 0.000 0.440 203 G N 1.313 110.224 108.800 0.186 0.000 2.559 203 G HA2 0.069 4.026 3.960 -0.005 0.000 0.216 203 G HA3 0.069 4.026 3.960 -0.005 0.000 0.216 203 G C 0.512 175.503 174.900 0.153 0.000 1.126 203 G CA 0.010 45.269 45.100 0.265 0.000 0.778 203 G HN 0.182 nan 8.290 nan 0.000 0.543 204 L N 0.672 121.968 121.223 0.122 0.000 2.334 204 L HA 0.306 4.643 4.340 -0.005 0.000 0.275 204 L C 1.689 178.567 176.870 0.014 0.000 1.036 204 L CA -0.397 54.469 54.840 0.044 0.000 0.807 204 L CB 2.025 44.095 42.059 0.019 0.000 1.231 204 L HN 0.126 nan 8.230 nan 0.000 0.438 205 S N -0.367 115.334 115.700 0.002 0.000 2.478 205 S HA 0.059 4.526 4.470 -0.005 0.000 0.222 205 S C 0.620 175.210 174.600 -0.016 0.000 1.008 205 S CA 0.327 58.523 58.200 -0.006 0.000 0.928 205 S CB 0.114 63.311 63.200 -0.005 0.000 0.781 205 S HN 0.737 nan 8.310 nan 0.000 0.518 206 S N 0.378 116.065 115.700 -0.022 0.000 2.638 206 S HA 0.733 5.200 4.470 -0.005 0.000 0.274 206 S C -3.502 171.074 174.600 -0.040 0.000 1.157 206 S CA -1.426 56.755 58.200 -0.031 0.000 0.826 206 S CB 0.774 63.956 63.200 -0.030 0.000 1.139 206 S HN 0.077 nan 8.310 nan 0.000 0.474 207 P HA 0.364 nan 4.420 nan 0.000 0.271 207 P C -1.133 176.122 177.300 -0.075 0.000 1.216 207 P CA -0.470 62.591 63.100 -0.065 0.000 0.776 207 P CB 0.554 32.212 31.700 -0.069 0.000 0.881 208 V N 3.620 123.478 119.914 -0.094 0.000 2.370 208 V HA 0.237 4.354 4.120 -0.005 0.000 0.279 208 V C 0.298 176.315 176.094 -0.128 0.000 1.029 208 V CA -0.019 62.216 62.300 -0.108 0.000 0.870 208 V CB 1.128 32.876 31.823 -0.125 0.000 0.984 208 V HN 0.529 nan 8.190 nan 0.000 0.451 209 T N 6.170 120.656 114.554 -0.114 0.000 2.749 209 T HA 0.443 4.790 4.350 -0.005 0.000 0.287 209 T C -0.223 174.408 174.700 -0.115 0.000 0.970 209 T CA -0.720 61.307 62.100 -0.121 0.000 0.980 209 T CB 0.782 69.591 68.868 -0.098 0.000 0.924 209 T HN 0.392 nan 8.240 nan 0.000 0.456 210 K N 2.592 122.913 120.400 -0.130 0.000 2.221 210 K HA 0.736 5.053 4.320 -0.005 0.000 0.258 210 K C -0.241 176.328 176.600 -0.051 0.000 0.944 210 K CA -0.650 55.580 56.287 -0.093 0.000 0.823 210 K CB 2.047 34.476 32.500 -0.118 0.000 1.113 210 K HN 0.802 nan 8.250 nan 0.000 0.431 211 S N 0.986 116.690 115.700 0.006 0.000 2.671 211 S HA 0.814 5.281 4.470 -0.005 0.000 0.277 211 S C -0.824 173.867 174.600 0.152 0.000 1.165 211 S CA -0.916 57.295 58.200 0.019 0.000 0.822 211 S CB 1.219 64.391 63.200 -0.047 0.000 1.150 211 S HN 0.488 nan 8.310 nan 0.000 0.479 212 F N -0.927 119.108 119.950 0.140 0.000 2.692 212 F HA 0.866 5.390 4.527 -0.003 0.000 0.320 212 F C -1.465 174.433 175.800 0.164 0.000 1.123 212 F CA -1.106 56.974 58.000 0.133 0.000 0.961 212 F CB 0.802 39.886 39.000 0.139 0.000 1.383 212 F HN 0.501 nan 8.300 nan 0.000 0.483 213 N N 1.219 120.178 118.700 0.432 0.000 2.399 213 N HA 0.368 5.105 4.740 -0.005 0.000 0.280 213 N C -0.950 174.817 175.510 0.428 0.000 1.008 213 N CA -0.781 52.460 53.050 0.319 0.000 0.894 213 N CB 2.070 40.655 38.487 0.165 0.000 1.273 213 N HN 0.746 nan 8.380 nan 0.000 0.486 214 R N 0.000 120.752 120.500 0.420 0.000 2.786 214 R HA 0.000 4.337 4.340 -0.005 0.000 0.208 214 R CA 0.000 56.286 56.100 0.310 0.000 0.921 214 R CB 0.000 30.400 30.300 0.167 0.000 0.687 214 R HN 0.000 nan 8.270 nan 0.000 0.535