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 3gve_1_A DATA FIRST_RESID 5 DATA SEQUENCE PQVHLSILAT TDIHANXXDY DYYSDKETAD FGLARTAQLI QKHREQNPNT DATA SEQUENCE LLVDNGDLIQ GNPLGEYAVK YQKDDIISGT KTHPIISVXN ALKYDAGTLG DATA SEQUENCE NHEFNYGLDF LDGTIKGADF PIVNANVKTT SGENRYTPYV INEKTLIDEN DATA SEQUENCE GNEQKVKVGY IGFVPPQIXT WDKKNLEGQV QVQDIVESAN ETIPKXKAEG DATA SEQUENCE ADVIIALAHT GIEKQAQSSG AENAVFDLAT KTKGIDAIIS GHQHGLFPSA DATA SEQUENCE EYAGVAQFNV EKGTINGIPV VXPSSWGKYL GVIDLKLEKA DGSWKVADSK DATA SEQUENCE GSIESIAGNV TSRNETVTNT IQQTHQNTLE YVRK 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 5 P HA 0.000 nan 4.420 nan 0.000 0.216 5 P C 0.000 177.360 177.300 0.100 0.000 1.155 5 P CA 0.000 63.131 63.100 0.052 0.000 0.800 5 P CB 0.000 31.731 31.700 0.052 0.000 0.726 6 Q N 0.068 119.931 119.800 0.105 0.000 2.193 6 Q HA 0.726 5.066 4.340 0.001 0.000 0.246 6 Q C -0.679 175.422 176.000 0.169 0.000 0.959 6 Q CA -1.216 54.678 55.803 0.151 0.000 0.904 6 Q CB 2.118 30.919 28.738 0.104 0.000 1.238 6 Q HN 0.223 nan 8.270 nan 0.000 0.469 7 V N 0.836 120.862 119.914 0.188 0.000 2.398 7 V HA 0.142 4.263 4.120 0.001 0.000 0.286 7 V C -0.485 175.683 176.094 0.123 0.000 1.026 7 V CA -0.590 61.772 62.300 0.104 0.000 0.868 7 V CB 1.114 32.920 31.823 -0.029 0.000 0.982 7 V HN 0.686 nan 8.190 nan 0.000 0.443 8 H N 5.571 124.643 119.070 0.003 0.000 2.705 8 H HA 0.502 5.059 4.556 0.001 0.000 0.291 8 H C -1.085 174.229 175.328 -0.023 0.000 1.085 8 H CA -0.873 55.174 56.048 -0.001 0.000 1.357 8 H CB 1.225 30.994 29.762 0.011 0.000 1.419 8 H HN 0.512 nan 8.280 nan 0.000 0.462 9 L N 4.742 125.982 121.223 0.028 0.000 2.307 9 L HA 0.342 4.682 4.340 0.001 0.000 0.284 9 L C -0.892 175.912 176.870 -0.109 0.000 1.023 9 L CA -0.124 54.654 54.840 -0.103 0.000 0.810 9 L CB 1.757 43.764 42.059 -0.086 0.000 1.231 9 L HN 0.454 nan 8.230 nan 0.000 0.423 10 S N 5.609 121.199 115.700 -0.182 0.000 2.472 10 S HA 0.707 5.177 4.470 0.001 0.000 0.303 10 S C -0.490 174.072 174.600 -0.063 0.000 1.099 10 S CA -0.381 57.754 58.200 -0.109 0.000 1.077 10 S CB 1.131 64.243 63.200 -0.145 0.000 1.031 10 S HN 0.505 nan 8.310 nan 0.000 0.487 11 I N 3.374 123.926 120.570 -0.030 0.000 2.418 11 I HA 0.391 4.561 4.170 0.001 0.000 0.287 11 I C -0.856 175.237 176.117 -0.040 0.000 1.008 11 I CA -0.460 60.828 61.300 -0.020 0.000 1.104 11 I CB 1.191 39.200 38.000 0.014 0.000 1.264 11 I HN 0.311 nan 8.210 nan 0.000 0.438 12 L N 5.957 127.138 121.223 -0.069 0.000 2.322 12 L HA 0.883 5.223 4.340 0.001 0.000 0.279 12 L C -0.008 176.822 176.870 -0.066 0.000 1.036 12 L CA -0.608 54.173 54.840 -0.099 0.000 0.807 12 L CB 1.671 43.646 42.059 -0.140 0.000 1.226 12 L HN 0.678 nan 8.230 nan 0.000 0.433 13 A N 1.344 124.150 122.820 -0.023 0.000 2.455 13 A HA 0.771 5.092 4.320 0.001 0.000 0.300 13 A C -0.367 177.268 177.584 0.084 0.000 1.040 13 A CA -0.512 51.551 52.037 0.043 0.000 0.697 13 A CB 1.781 20.820 19.000 0.064 0.000 1.265 13 A HN 0.685 nan 8.150 nan 0.000 0.407 14 T N -1.018 113.624 114.554 0.146 0.000 2.940 14 T HA 0.849 5.199 4.350 0.001 0.000 0.288 14 T C -0.155 174.626 174.700 0.135 0.000 1.033 14 T CA -0.617 61.575 62.100 0.153 0.000 1.033 14 T CB 1.888 70.875 68.868 0.199 0.000 1.079 14 T HN 1.020 nan 8.240 nan 0.000 0.496 15 T N -0.122 114.508 114.554 0.125 0.000 2.889 15 T HA 0.430 4.780 4.350 0.001 0.000 0.315 15 T C -1.314 173.453 174.700 0.111 0.000 1.291 15 T CA -0.305 61.871 62.100 0.128 0.000 1.028 15 T CB 0.814 69.762 68.868 0.134 0.000 1.235 15 T HN 0.859 nan 8.240 nan 0.000 0.491 16 D N 1.769 122.236 120.400 0.111 0.000 2.708 16 D HA -0.151 4.489 4.640 0.001 0.000 0.236 16 D C 1.185 177.542 176.300 0.094 0.000 1.146 16 D CA 0.713 54.740 54.000 0.046 0.000 0.662 16 D CB -0.966 39.878 40.800 0.074 0.000 1.059 16 D HN 0.555 nan 8.370 nan 0.000 0.428 17 I N -0.251 120.336 120.570 0.027 0.000 2.361 17 I HA -0.218 3.952 4.170 0.001 0.000 0.251 17 I C 0.987 177.118 176.117 0.023 0.000 1.133 17 I CA 0.877 62.220 61.300 0.071 0.000 1.413 17 I CB -0.186 37.832 38.000 0.029 0.000 1.073 17 I HN 0.443 nan 8.210 nan 0.000 0.424 18 H N 0.045 119.102 119.070 -0.020 0.000 2.756 18 H HA -0.206 4.350 4.556 0.000 0.000 0.315 18 H C 1.214 176.446 175.328 -0.160 0.000 1.210 18 H CA 0.606 56.596 56.048 -0.096 0.000 1.150 18 H CB -1.298 28.396 29.762 -0.113 0.000 1.463 18 H HN 0.583 nan 8.280 nan 0.000 0.427 19 A N -1.159 121.661 122.820 -0.000 0.000 2.979 19 A HA -0.335 3.985 4.320 0.001 0.000 0.260 19 A C 0.858 178.472 177.584 0.050 0.000 1.282 19 A CA 1.669 53.734 52.037 0.046 0.000 0.971 19 A CB -1.921 17.142 19.000 0.104 0.000 1.124 19 A HN 0.737 nan 8.150 nan 0.000 0.826 24 Y N 0.718 120.771 120.300 -0.411 0.000 2.441 24 Y HA 0.406 4.957 4.550 0.000 0.000 0.334 24 Y C -1.514 174.232 175.900 -0.257 0.000 1.061 24 Y CA -0.845 57.040 58.100 -0.360 0.000 1.032 24 Y CB 2.183 40.391 38.460 -0.419 0.000 1.266 24 Y HN 0.060 nan 8.280 nan 0.000 0.441 25 D N 3.856 123.973 120.400 -0.471 0.000 2.396 25 D HA 0.136 4.776 4.640 0.001 0.000 0.225 25 D C -0.119 176.006 176.300 -0.291 0.000 1.121 25 D CA 0.023 53.937 54.000 -0.142 0.000 0.853 25 D CB 0.490 41.296 40.800 0.010 0.000 1.043 25 D HN 0.540 nan 8.370 nan 0.000 0.500 26 Y N 2.469 122.721 120.300 -0.079 0.000 2.439 26 Y HA -0.109 4.442 4.550 0.001 0.000 0.292 26 Y C 1.251 177.028 175.900 -0.204 0.000 1.130 26 Y CA 0.846 58.887 58.100 -0.098 0.000 1.254 26 Y CB -0.405 37.925 38.460 -0.216 0.000 1.000 26 Y HN 0.540 nan 8.280 nan 0.000 0.554 27 Y N -1.712 118.711 120.300 0.205 0.000 2.206 27 Y HA -0.140 4.410 4.550 0.000 0.000 0.292 27 Y C 2.494 178.438 175.900 0.074 0.000 1.123 27 Y CA 1.161 59.338 58.100 0.128 0.000 1.142 27 Y CB -0.656 37.872 38.460 0.114 0.000 1.006 27 Y HN -0.131 nan 8.280 nan 0.000 0.518 28 S N -1.047 114.756 115.700 0.173 0.000 2.481 28 S HA -0.121 4.350 4.470 0.001 0.000 0.231 28 S C 0.254 174.857 174.600 0.005 0.000 0.996 28 S CA 0.972 59.213 58.200 0.067 0.000 0.942 28 S CB -0.412 62.804 63.200 0.026 0.000 0.768 28 S HN 0.455 nan 8.310 nan 0.000 0.520 29 D N 1.533 121.917 120.400 -0.026 0.000 2.760 29 D HA -0.134 4.506 4.640 0.001 0.000 0.244 29 D C -0.304 175.898 176.300 -0.164 0.000 1.123 29 D CA 0.804 54.806 54.000 0.003 0.000 0.719 29 D CB -0.978 39.883 40.800 0.102 0.000 1.045 29 D HN 0.640 nan 8.370 nan 0.000 0.426 30 K N -0.754 119.293 120.400 -0.588 0.000 2.556 30 K HA 0.477 4.797 4.320 0.001 0.000 0.274 30 K C -0.267 175.750 176.600 -0.972 0.000 0.966 30 K CA -1.052 54.881 56.287 -0.591 0.000 0.865 30 K CB 1.424 33.780 32.500 -0.240 0.000 1.444 30 K HN 0.031 nan 8.250 nan 0.000 0.433 31 E N 0.990 120.891 120.200 -0.499 0.000 2.415 31 E HA 0.020 4.371 4.350 0.001 0.000 0.262 31 E C -0.989 175.443 176.600 -0.281 0.000 1.038 31 E CA 0.378 56.609 56.400 -0.282 0.000 0.921 31 E CB 0.907 30.575 29.700 -0.054 0.000 0.950 31 E HN 0.529 nan 8.360 nan 0.000 0.438 32 T N 1.647 116.014 114.554 -0.311 0.000 2.906 32 T HA 0.594 4.944 4.350 0.001 0.000 0.295 32 T C -0.130 174.408 174.700 -0.269 0.000 1.075 32 T CA 0.025 61.946 62.100 -0.297 0.000 1.005 32 T CB 1.515 70.124 68.868 -0.431 0.000 1.136 32 T HN 0.466 nan 8.240 nan 0.000 0.498 33 A N 1.512 124.223 122.820 -0.180 0.000 2.348 33 A HA 0.294 4.615 4.320 0.001 0.000 0.224 33 A C 1.199 178.717 177.584 -0.109 0.000 1.227 33 A CA 0.142 52.100 52.037 -0.131 0.000 0.885 33 A CB -0.029 18.925 19.000 -0.075 0.000 0.933 33 A HN 0.783 nan 8.150 nan 0.000 0.506 34 D N -0.713 119.608 120.400 -0.131 0.000 2.346 34 D HA 0.236 4.877 4.640 0.001 0.000 0.206 34 D C 0.215 176.623 176.300 0.181 0.000 1.001 34 D CA 0.788 54.808 54.000 0.033 0.000 0.871 34 D CB 0.239 41.120 40.800 0.136 0.000 0.943 34 D HN 0.563 nan 8.370 nan 0.000 0.518 35 F N -1.737 118.280 119.950 0.112 0.000 2.831 35 F HA 0.655 5.183 4.527 0.001 0.000 0.318 35 F C -0.392 175.476 175.800 0.114 0.000 1.174 35 F CA -1.031 57.067 58.000 0.164 0.000 0.918 35 F CB 0.965 40.166 39.000 0.336 0.000 1.364 35 F HN -0.070 nan 8.300 nan 0.000 0.475 36 G N 0.654 109.743 108.800 0.482 0.000 2.885 36 G HA2 0.177 4.137 3.960 0.001 0.000 0.685 36 G HA3 0.177 4.137 3.960 0.001 0.000 0.685 36 G C -0.654 174.344 174.900 0.164 0.000 1.216 36 G CA -0.434 44.841 45.100 0.293 0.000 0.790 36 G HN 1.517 nan 8.290 nan 0.000 0.631 37 L N 2.203 123.509 121.223 0.139 0.000 2.187 37 L HA 0.175 4.515 4.340 0.001 0.000 0.213 37 L C 2.960 179.873 176.870 0.072 0.000 1.100 37 L CA 3.449 58.354 54.840 0.108 0.000 0.765 37 L CB -0.717 41.401 42.059 0.098 0.000 0.904 37 L HN 1.472 nan 8.230 nan 0.000 0.437 38 A N -0.678 122.168 122.820 0.043 0.000 1.978 38 A HA -0.228 4.093 4.320 0.001 0.000 0.220 38 A C 2.446 180.037 177.584 0.012 0.000 1.170 38 A CA 1.890 53.934 52.037 0.012 0.000 0.636 38 A CB -0.442 18.543 19.000 -0.026 0.000 0.810 38 A HN 0.526 nan 8.150 nan 0.000 0.448 39 R N -1.320 119.192 120.500 0.021 0.000 2.090 39 R HA -0.012 4.328 4.340 0.001 0.000 0.219 39 R C 2.231 178.551 176.300 0.034 0.000 1.100 39 R CA 1.465 57.575 56.100 0.016 0.000 0.991 39 R CB -0.543 29.761 30.300 0.006 0.000 0.893 39 R HN 0.532 nan 8.270 nan 0.000 0.443 40 T N 1.125 115.716 114.554 0.061 0.000 2.803 40 T HA -0.146 4.205 4.350 0.001 0.000 0.269 40 T C 1.975 176.708 174.700 0.056 0.000 1.052 40 T CA 1.316 63.457 62.100 0.069 0.000 1.136 40 T CB -0.236 68.693 68.868 0.103 0.000 0.864 40 T HN 0.302 nan 8.240 nan 0.000 0.467 41 A N 1.426 124.277 122.820 0.052 0.000 2.070 41 A HA -0.126 4.195 4.320 0.001 0.000 0.220 41 A C 2.400 179.999 177.584 0.024 0.000 1.159 41 A CA 0.951 53.010 52.037 0.038 0.000 0.656 41 A CB -0.403 18.622 19.000 0.041 0.000 0.800 41 A HN 0.359 nan 8.150 nan 0.000 0.453 42 Q N -0.223 119.591 119.800 0.024 0.000 2.123 42 Q HA -0.027 4.313 4.340 0.001 0.000 0.199 42 Q C 2.108 178.127 176.000 0.031 0.000 0.966 42 Q CA 1.051 56.863 55.803 0.016 0.000 0.845 42 Q CB -0.420 28.322 28.738 0.007 0.000 0.907 42 Q HN 0.734 nan 8.270 nan 0.000 0.439 43 L N 0.117 121.372 121.223 0.054 0.000 2.093 43 L HA -0.141 4.199 4.340 0.001 0.000 0.208 43 L C 2.401 179.366 176.870 0.158 0.000 1.085 43 L CA 0.758 55.670 54.840 0.119 0.000 0.755 43 L CB -0.481 41.652 42.059 0.122 0.000 0.904 43 L HN 0.148 nan 8.230 nan 0.000 0.435 44 I N -0.312 120.301 120.570 0.071 0.000 2.163 44 I HA -0.357 3.813 4.170 0.001 0.000 0.243 44 I C 2.775 178.912 176.117 0.033 0.000 1.085 44 I CA 1.504 62.821 61.300 0.027 0.000 1.347 44 I CB -0.306 37.667 38.000 -0.044 0.000 1.044 44 I HN 0.381 nan 8.210 nan 0.000 0.408 45 Q N 1.375 121.184 119.800 0.016 0.000 2.050 45 Q HA -0.292 4.048 4.340 0.001 0.000 0.202 45 Q C 2.275 178.274 176.000 -0.002 0.000 0.980 45 Q CA 1.986 57.789 55.803 0.000 0.000 0.840 45 Q CB -0.051 28.684 28.738 -0.005 0.000 0.898 45 Q HN 0.357 nan 8.270 nan 0.000 0.424 46 K N -0.711 119.688 120.400 -0.001 0.000 2.032 46 K HA -0.219 4.101 4.320 0.001 0.000 0.209 46 K C 1.999 178.533 176.600 -0.110 0.000 1.048 46 K CA 1.673 57.922 56.287 -0.064 0.000 0.927 46 K CB -0.197 32.245 32.500 -0.097 0.000 0.712 46 K HN 0.420 nan 8.250 nan 0.000 0.441 47 H N 0.088 119.143 119.070 -0.024 0.000 2.389 47 H HA -0.024 4.533 4.556 0.001 0.000 0.299 47 H C 2.263 177.566 175.328 -0.042 0.000 1.081 47 H CA 1.325 57.358 56.048 -0.026 0.000 1.345 47 H CB 0.143 29.890 29.762 -0.024 0.000 1.393 47 H HN 0.238 nan 8.280 nan 0.000 0.520 48 R N 0.819 121.351 120.500 0.052 0.000 2.105 48 R HA -0.126 4.215 4.340 0.001 0.000 0.239 48 R C 2.093 178.382 176.300 -0.019 0.000 1.135 48 R CA 1.201 57.299 56.100 -0.003 0.000 0.967 48 R CB -0.030 30.257 30.300 -0.023 0.000 0.861 48 R HN 0.491 nan 8.270 nan 0.000 0.442 49 E N 0.191 120.376 120.200 -0.025 0.000 2.268 49 E HA -0.186 4.165 4.350 0.001 0.000 0.195 49 E C 1.798 178.379 176.600 -0.033 0.000 0.995 49 E CA 0.810 57.192 56.400 -0.031 0.000 0.836 49 E CB 0.128 29.805 29.700 -0.037 0.000 0.763 49 E HN 0.418 nan 8.360 nan 0.000 0.491 50 Q N -0.097 119.680 119.800 -0.037 0.000 2.331 50 Q HA 0.027 4.367 4.340 0.001 0.000 0.203 50 Q C 0.225 176.216 176.000 -0.014 0.000 0.944 50 Q CA 0.328 56.115 55.803 -0.027 0.000 0.892 50 Q CB 0.387 29.102 28.738 -0.038 0.000 0.983 50 Q HN -0.027 nan 8.270 nan 0.000 0.482 51 N N -0.752 117.926 118.700 -0.036 0.000 2.503 51 N HA 0.154 4.895 4.740 0.001 0.000 0.287 51 N C -2.533 172.934 175.510 -0.072 0.000 1.096 51 N CA -1.766 51.240 53.050 -0.074 0.000 0.936 51 N CB 1.724 40.100 38.487 -0.184 0.000 1.570 51 N HN -0.301 nan 8.380 nan 0.000 0.504 52 P HA -0.013 nan 4.420 nan 0.000 0.218 52 P C -0.429 176.833 177.300 -0.064 0.000 1.148 52 P CA 1.015 64.086 63.100 -0.048 0.000 0.822 52 P CB 0.171 31.853 31.700 -0.031 0.000 0.784 53 N N 0.287 118.932 118.700 -0.092 0.000 3.124 53 N HA 0.081 4.821 4.740 0.001 0.000 0.284 53 N C -0.447 174.990 175.510 -0.122 0.000 1.209 53 N CA 0.574 53.562 53.050 -0.104 0.000 1.149 53 N CB -0.386 38.030 38.487 -0.118 0.000 1.434 53 N HN 0.032 nan 8.380 nan 0.000 0.529 54 T N 1.319 115.818 114.554 -0.091 0.000 2.812 54 T HA 0.488 4.839 4.350 0.001 0.000 0.282 54 T C 0.357 175.016 174.700 -0.068 0.000 0.990 54 T CA -0.504 61.544 62.100 -0.086 0.000 0.960 54 T CB 1.526 70.349 68.868 -0.075 0.000 0.948 54 T HN 0.074 nan 8.240 nan 0.000 0.438 55 L N 3.082 124.271 121.223 -0.056 0.000 2.334 55 L HA 0.763 5.104 4.340 0.001 0.000 0.272 55 L C -0.887 175.929 176.870 -0.091 0.000 1.020 55 L CA -1.241 53.578 54.840 -0.035 0.000 0.812 55 L CB 1.514 43.606 42.059 0.055 0.000 1.264 55 L HN 0.372 nan 8.230 nan 0.000 0.439 56 L N 3.251 124.376 121.223 -0.164 0.000 2.406 56 L HA 0.728 5.068 4.340 0.001 0.000 0.272 56 L C -0.775 175.920 176.870 -0.292 0.000 0.980 56 L CA -0.444 54.202 54.840 -0.323 0.000 0.831 56 L CB 1.895 43.611 42.059 -0.571 0.000 1.253 56 L HN 0.370 nan 8.230 nan 0.000 0.406 57 V N 1.010 120.849 119.914 -0.124 0.000 2.962 57 V HA 0.771 4.891 4.120 0.001 0.000 0.313 57 V C -1.200 175.039 176.094 0.241 0.000 1.099 57 V CA -0.598 61.737 62.300 0.058 0.000 0.971 57 V CB 1.971 33.826 31.823 0.055 0.000 1.028 57 V HN 0.836 nan 8.190 nan 0.000 0.430 58 D N 1.672 122.190 120.400 0.197 0.000 2.248 58 D HA 0.457 5.098 4.640 0.001 0.000 0.246 58 D C 0.079 176.422 176.300 0.072 0.000 1.027 58 D CA -0.441 53.623 54.000 0.106 0.000 0.853 58 D CB 2.193 42.902 40.800 -0.151 0.000 1.243 58 D HN 0.696 nan 8.370 nan 0.000 0.462 59 N N 1.535 120.298 118.700 0.105 0.000 2.235 59 N HA 0.312 5.053 4.740 0.001 0.000 0.209 59 N C -0.059 175.588 175.510 0.229 0.000 1.122 59 N CA 0.597 53.743 53.050 0.160 0.000 0.845 59 N CB 0.422 39.018 38.487 0.181 0.000 1.004 59 N HN 0.667 nan 8.380 nan 0.000 0.499 60 G N 0.043 108.892 108.800 0.081 0.000 2.685 60 G HA2 -0.180 3.780 3.960 0.001 0.000 0.387 60 G HA3 -0.180 3.780 3.960 0.001 0.000 0.387 60 G C -0.888 173.962 174.900 -0.084 0.000 1.324 60 G CA -0.400 44.669 45.100 -0.052 0.000 0.878 60 G HN 0.245 nan 8.290 nan 0.000 0.527 61 D N -1.952 118.290 120.400 -0.263 0.000 2.697 61 D HA -0.136 4.504 4.640 0.001 0.000 0.238 61 D C 1.140 177.217 176.300 -0.373 0.000 1.152 61 D CA 1.506 55.336 54.000 -0.283 0.000 0.666 61 D CB -0.756 39.937 40.800 -0.178 0.000 1.037 61 D HN 1.136 nan 8.370 nan 0.000 0.423 62 L N 0.006 121.100 121.223 -0.216 0.000 2.445 62 L HA 0.292 4.633 4.340 0.001 0.000 0.207 62 L C 1.815 178.619 176.870 -0.111 0.000 1.053 62 L CA 0.721 55.464 54.840 -0.162 0.000 0.841 62 L CB 0.079 42.042 42.059 -0.159 0.000 1.074 62 L HN 0.352 nan 8.230 nan 0.000 0.479 63 I N -2.305 118.208 120.570 -0.095 0.000 3.883 63 I HA 0.199 4.369 4.170 0.001 0.000 0.326 63 I C 0.448 176.656 176.117 0.150 0.000 1.283 63 I CA 0.025 61.305 61.300 -0.033 0.000 1.161 63 I CB 0.041 37.956 38.000 -0.142 0.000 1.012 63 I HN 0.214 nan 8.210 nan 0.000 0.421 64 Q N 1.361 121.228 119.800 0.111 0.000 2.397 64 Q HA 0.526 4.867 4.340 0.001 0.000 0.275 64 Q C 0.026 176.129 176.000 0.171 0.000 1.090 64 Q CA 0.235 56.129 55.803 0.152 0.000 0.809 64 Q CB 2.396 31.138 28.738 0.006 0.000 1.362 64 Q HN 0.395 nan 8.270 nan 0.000 0.431 65 G N 3.055 111.936 108.800 0.136 0.000 3.302 65 G HA2 -0.136 3.824 3.960 0.001 0.000 0.216 65 G HA3 -0.136 3.824 3.960 0.001 0.000 0.216 65 G C -0.172 174.776 174.900 0.080 0.000 1.008 65 G CA 0.199 45.336 45.100 0.062 0.000 0.852 65 G HN 0.757 nan 8.290 nan 0.000 0.485 66 N N -0.221 118.543 118.700 0.105 0.000 3.038 66 N HA 0.603 5.343 4.740 0.001 0.000 0.307 66 N C -2.529 173.033 175.510 0.087 0.000 1.441 66 N CA -1.591 51.533 53.050 0.123 0.000 0.772 66 N CB 2.361 40.886 38.487 0.064 0.000 1.651 66 N HN -0.176 nan 8.380 nan 0.000 0.593 67 P HA -0.024 nan 4.420 nan 0.000 0.223 67 P C 1.451 178.673 177.300 -0.129 0.000 1.151 67 P CA 0.466 63.542 63.100 -0.040 0.000 0.787 67 P CB 0.178 31.768 31.700 -0.183 0.000 0.788 68 L N -0.760 120.297 121.223 -0.278 0.000 2.056 68 L HA -0.028 4.313 4.340 0.001 0.000 0.207 68 L C 2.247 179.158 176.870 0.069 0.000 1.078 68 L CA 1.940 56.703 54.840 -0.129 0.000 0.749 68 L CB -1.140 40.908 42.059 -0.019 0.000 0.901 68 L HN -0.009 nan 8.230 nan 0.000 0.433 69 G N -0.978 107.899 108.800 0.129 0.000 2.422 69 G HA2 -0.243 3.718 3.960 0.001 0.000 0.218 69 G HA3 -0.243 3.718 3.960 0.001 0.000 0.218 69 G C 1.352 176.337 174.900 0.142 0.000 1.146 69 G CA 0.791 46.034 45.100 0.239 0.000 0.769 69 G HN 0.487 nan 8.290 nan 0.000 0.547 70 E N -0.712 119.539 120.200 0.085 0.000 2.072 70 E HA -0.145 4.205 4.350 0.001 0.000 0.191 70 E C 2.049 178.489 176.600 -0.267 0.000 0.985 70 E CA 0.887 57.251 56.400 -0.059 0.000 0.801 70 E CB -0.279 29.495 29.700 0.123 0.000 0.750 70 E HN 0.556 nan 8.360 nan 0.000 0.452 71 Y N 1.335 121.402 120.300 -0.388 0.000 2.165 71 Y HA -0.290 4.260 4.550 0.001 0.000 0.286 71 Y C 2.174 177.915 175.900 -0.265 0.000 1.155 71 Y CA 1.603 59.397 58.100 -0.510 0.000 1.164 71 Y CB -0.354 37.815 38.460 -0.484 0.000 0.978 71 Y HN 0.006 nan 8.280 nan 0.000 0.513 72 A N -0.646 122.057 122.820 -0.194 0.000 1.877 72 A HA -0.181 4.140 4.320 0.001 0.000 0.216 72 A C 2.415 179.818 177.584 -0.302 0.000 1.186 72 A CA 1.889 53.776 52.037 -0.249 0.000 0.620 72 A CB -1.495 17.340 19.000 -0.275 0.000 0.822 72 A HN 0.417 nan 8.150 nan 0.000 0.443 73 V N -0.131 119.502 119.914 -0.467 0.000 2.427 73 V HA -0.207 3.913 4.120 0.001 0.000 0.248 73 V C 2.333 178.065 176.094 -0.603 0.000 1.051 73 V CA 2.523 64.308 62.300 -0.859 0.000 1.048 73 V CB -0.491 30.381 31.823 -1.585 0.000 0.666 73 V HN 0.605 nan 8.190 nan 0.000 0.456 74 K N -1.278 118.805 120.400 -0.527 0.000 2.044 74 K HA -0.077 4.244 4.320 0.001 0.000 0.204 74 K C 1.968 178.242 176.600 -0.543 0.000 1.049 74 K CA 1.781 57.774 56.287 -0.489 0.000 0.945 74 K CB -0.215 32.012 32.500 -0.456 0.000 0.724 74 K HN 0.547 nan 8.250 nan 0.000 0.440 75 Y N 0.641 120.560 120.300 -0.635 0.000 2.503 75 Y HA 0.043 4.594 4.550 0.002 0.000 0.278 75 Y C 1.343 177.013 175.900 -0.383 0.000 1.111 75 Y CA 0.482 58.237 58.100 -0.575 0.000 1.270 75 Y CB 0.616 38.493 38.460 -0.972 0.000 1.063 75 Y HN 0.035 nan 8.280 nan 0.000 0.548 76 Q N -0.672 118.999 119.800 -0.215 0.000 2.118 76 Q HA 0.077 4.418 4.340 0.001 0.000 0.219 76 Q C 1.441 177.430 176.000 -0.019 0.000 0.794 76 Q CA -0.134 55.604 55.803 -0.108 0.000 1.035 76 Q CB 0.686 29.358 28.738 -0.109 0.000 1.177 76 Q HN 0.280 nan 8.270 nan 0.000 0.478 77 K N 1.538 121.917 120.400 -0.035 0.000 2.020 77 K HA -0.230 4.090 4.320 0.001 0.000 0.212 77 K C 1.006 177.660 176.600 0.090 0.000 1.050 77 K CA 2.087 58.431 56.287 0.095 0.000 0.929 77 K CB 0.211 32.669 32.500 -0.070 0.000 0.714 77 K HN 0.105 nan 8.250 nan 0.000 0.443 78 D N 0.804 121.207 120.400 0.006 0.000 2.097 78 D HA -0.146 4.495 4.640 0.001 0.000 0.195 78 D C 1.615 177.916 176.300 0.002 0.000 0.989 78 D CA 1.209 55.210 54.000 0.002 0.000 0.827 78 D CB -0.340 40.446 40.800 -0.023 0.000 0.966 78 D HN 0.307 nan 8.370 nan 0.000 0.456 79 D N 0.175 120.569 120.400 -0.009 0.000 2.224 79 D HA -0.021 4.619 4.640 0.001 0.000 0.205 79 D C 2.282 178.568 176.300 -0.024 0.000 0.965 79 D CA 0.186 54.176 54.000 -0.017 0.000 0.852 79 D CB -0.021 40.767 40.800 -0.020 0.000 0.947 79 D HN 0.285 nan 8.370 nan 0.000 0.494 80 I N 0.558 121.116 120.570 -0.020 0.000 2.286 80 I HA -0.177 3.994 4.170 0.001 0.000 0.245 80 I C 2.358 178.426 176.117 -0.083 0.000 1.104 80 I CA 0.575 61.833 61.300 -0.070 0.000 1.397 80 I CB 0.003 37.935 38.000 -0.114 0.000 1.072 80 I HN -0.076 nan 8.210 nan 0.000 0.417 81 I N 0.582 121.138 120.570 -0.023 0.000 2.226 81 I HA -0.297 3.873 4.170 0.001 0.000 0.245 81 I C 2.643 178.745 176.117 -0.025 0.000 1.100 81 I CA 1.843 63.136 61.300 -0.013 0.000 1.374 81 I CB -0.262 37.766 38.000 0.046 0.000 1.057 81 I HN 0.318 nan 8.210 nan 0.000 0.413 82 S N 0.036 115.724 115.700 -0.020 0.000 2.489 82 S HA 0.088 4.558 4.470 0.001 0.000 0.228 82 S C 1.728 176.309 174.600 -0.032 0.000 0.995 82 S CA 0.576 58.763 58.200 -0.022 0.000 0.934 82 S CB 0.286 63.475 63.200 -0.017 0.000 0.771 82 S HN 0.626 nan 8.310 nan 0.000 0.522 83 G N 0.159 108.933 108.800 -0.043 0.000 2.176 83 G HA2 -0.293 3.667 3.960 0.001 0.000 0.253 83 G HA3 -0.293 3.667 3.960 0.001 0.000 0.253 83 G C 0.775 175.652 174.900 -0.039 0.000 0.979 83 G CA 0.596 45.666 45.100 -0.049 0.000 0.641 83 G HN 0.496 nan 8.290 nan 0.000 0.530 84 T N -0.006 114.529 114.554 -0.031 0.000 2.746 84 T HA 0.068 4.418 4.350 0.001 0.000 0.267 84 T C 1.210 175.896 174.700 -0.023 0.000 1.039 84 T CA 1.675 63.760 62.100 -0.024 0.000 1.142 84 T CB 0.025 68.882 68.868 -0.019 0.000 0.866 84 T HN 0.469 nan 8.240 nan 0.000 0.444 85 K N 1.266 121.650 120.400 -0.027 0.000 2.259 85 K HA 0.392 4.712 4.320 0.001 0.000 0.252 85 K C -0.796 175.786 176.600 -0.030 0.000 0.936 85 K CA -0.384 55.889 56.287 -0.024 0.000 0.810 85 K CB 1.897 34.383 32.500 -0.023 0.000 1.143 85 K HN -0.031 nan 8.250 nan 0.000 0.427 86 T N 2.035 116.578 114.554 -0.018 0.000 2.884 86 T HA -0.003 4.347 4.350 0.001 0.000 0.298 86 T C -0.052 174.661 174.700 0.021 0.000 0.998 86 T CA -0.277 61.817 62.100 -0.010 0.000 1.124 86 T CB 0.189 69.056 68.868 -0.002 0.000 0.931 86 T HN 0.381 nan 8.240 nan 0.000 0.531 87 H N 4.669 123.691 119.070 -0.079 0.000 3.070 87 H HA 0.020 4.577 4.556 0.001 0.000 0.313 87 H C -1.834 173.491 175.328 -0.005 0.000 0.997 87 H CA -1.607 54.412 56.048 -0.049 0.000 1.438 87 H CB 0.973 30.670 29.762 -0.109 0.000 1.455 87 H HN 0.333 nan 8.280 nan 0.000 0.575 88 P HA -0.139 nan 4.420 nan 0.000 0.218 88 P C 1.691 179.126 177.300 0.225 0.000 1.148 88 P CA 1.226 64.424 63.100 0.163 0.000 0.822 88 P CB 0.232 31.994 31.700 0.104 0.000 0.784 89 I N -1.254 119.555 120.570 0.397 0.000 2.252 89 I HA -0.201 3.969 4.170 0.001 0.000 0.245 89 I C 2.031 178.177 176.117 0.048 0.000 1.102 89 I CA 1.139 62.529 61.300 0.150 0.000 1.385 89 I CB -0.543 37.475 38.000 0.031 0.000 1.064 89 I HN -0.111 nan 8.210 nan 0.000 0.414 90 I N 0.496 121.082 120.570 0.028 0.000 2.286 90 I HA -0.240 3.930 4.170 0.001 0.000 0.248 90 I C 2.653 178.812 176.117 0.069 0.000 1.115 90 I CA 1.435 62.741 61.300 0.010 0.000 1.392 90 I CB -1.315 36.645 38.000 -0.066 0.000 1.065 90 I HN 0.178 nan 8.210 nan 0.000 0.418 91 S N 0.524 116.270 115.700 0.077 0.000 2.383 91 S HA -0.086 4.384 4.470 0.001 0.000 0.229 91 S C 1.326 175.975 174.600 0.082 0.000 1.030 91 S CA 0.432 58.675 58.200 0.072 0.000 1.002 91 S CB -0.379 62.858 63.200 0.062 0.000 0.829 91 S HN 0.180 nan 8.310 nan 0.000 0.467 95 A N 1.197 124.088 122.820 0.118 0.000 1.969 95 A HA 0.120 4.441 4.320 0.001 0.000 0.218 95 A C 1.790 179.419 177.584 0.074 0.000 1.169 95 A CA 1.011 53.097 52.037 0.080 0.000 0.635 95 A CB -0.556 18.482 19.000 0.064 0.000 0.810 95 A HN 0.237 nan 8.150 nan 0.000 0.445 96 L N -1.440 119.848 121.223 0.107 0.000 2.599 96 L HA 0.054 4.394 4.340 0.001 0.000 0.230 96 L C 0.095 176.969 176.870 0.006 0.000 1.141 96 L CA 0.199 55.082 54.840 0.072 0.000 0.877 96 L CB -0.211 41.936 42.059 0.146 0.000 1.009 96 L HN 0.342 nan 8.230 nan 0.000 0.447 97 K N -0.445 119.988 120.400 0.055 0.000 3.244 97 K HA -0.228 4.093 4.320 0.001 0.000 0.270 97 K C -0.639 175.902 176.600 -0.099 0.000 1.016 97 K CA 0.269 56.562 56.287 0.011 0.000 0.754 97 K CB -1.888 30.604 32.500 -0.014 0.000 1.326 97 K HN 0.106 nan 8.250 nan 0.000 0.465 98 Y N 0.860 120.979 120.300 -0.302 0.000 2.578 98 Y HA -0.098 4.453 4.550 0.001 0.000 0.339 98 Y C 1.794 177.394 175.900 -0.499 0.000 1.231 98 Y CA 0.575 58.339 58.100 -0.560 0.000 1.461 98 Y CB 0.451 38.238 38.460 -1.121 0.000 1.323 98 Y HN 0.169 nan 8.280 nan 0.000 0.590 99 D N 1.221 121.454 120.400 -0.279 0.000 2.327 99 D HA 0.260 4.900 4.640 0.001 0.000 0.205 99 D C 0.045 176.163 176.300 -0.305 0.000 0.989 99 D CA 0.749 54.633 54.000 -0.192 0.000 0.873 99 D CB 0.496 41.222 40.800 -0.123 0.000 0.955 99 D HN 0.474 nan 8.370 nan 0.000 0.515 100 A N -0.150 122.440 122.820 -0.384 0.000 2.608 100 A HA 0.639 4.959 4.320 0.001 0.000 0.292 100 A C -0.560 176.959 177.584 -0.108 0.000 1.066 100 A CA -0.181 51.679 52.037 -0.296 0.000 0.676 100 A CB 1.640 20.096 19.000 -0.906 0.000 1.277 100 A HN 0.121 nan 8.150 nan 0.000 0.413 101 G N -1.105 107.747 108.800 0.086 0.000 2.788 101 G HA2 0.825 4.785 3.960 0.001 0.000 0.293 101 G HA3 0.825 4.785 3.960 0.001 0.000 0.293 101 G C -0.779 174.134 174.900 0.021 0.000 1.392 101 G CA 0.253 45.395 45.100 0.070 0.000 0.810 101 G HN 1.331 nan 8.290 nan 0.000 0.508 102 T N -1.381 113.166 114.554 -0.012 0.000 2.731 102 T HA 0.593 4.943 4.350 0.001 0.000 0.300 102 T C -1.440 173.194 174.700 -0.110 0.000 1.283 102 T CA -0.552 61.518 62.100 -0.049 0.000 1.005 102 T CB 1.181 70.050 68.868 0.002 0.000 1.420 102 T HN 0.437 nan 8.240 nan 0.000 0.503 103 L N 1.999 123.138 121.223 -0.139 0.000 2.282 103 L HA 0.684 5.024 4.340 0.001 0.000 0.288 103 L C 1.027 177.810 176.870 -0.145 0.000 1.033 103 L CA -0.835 53.881 54.840 -0.207 0.000 0.807 103 L CB 1.227 43.110 42.059 -0.294 0.000 1.209 103 L HN 0.759 nan 8.230 nan 0.000 0.423 104 G N 1.082 109.692 108.800 -0.317 0.000 2.511 104 G HA2 0.148 4.109 3.960 0.001 0.000 0.316 104 G HA3 0.148 4.109 3.960 0.001 0.000 0.316 104 G C 0.802 175.623 174.900 -0.133 0.000 1.210 104 G CA -0.590 44.100 45.100 -0.684 0.000 0.969 104 G HN 0.730 nan 8.290 nan 0.000 0.492 105 N N -0.327 118.361 118.700 -0.021 0.000 2.149 105 N HA -0.197 4.543 4.740 0.001 0.000 0.188 105 N C 1.261 176.838 175.510 0.112 0.000 1.019 105 N CA 1.433 54.607 53.050 0.207 0.000 0.857 105 N CB -0.493 38.143 38.487 0.247 0.000 0.997 105 N HN 0.591 nan 8.380 nan 0.000 0.426 106 H N 0.310 119.442 119.070 0.104 0.000 2.546 106 H HA 0.068 4.624 4.556 0.000 0.000 0.277 106 H C 1.058 176.353 175.328 -0.055 0.000 1.004 106 H CA 0.673 56.748 56.048 0.044 0.000 1.231 106 H CB 0.224 30.042 29.762 0.093 0.000 1.382 106 H HN 0.322 nan 8.280 nan 0.000 0.580 107 E N 0.062 120.230 120.200 -0.054 0.000 2.333 107 E HA -0.095 4.255 4.350 0.001 0.000 0.198 107 E C 1.028 177.434 176.600 -0.323 0.000 1.007 107 E CA 0.549 56.797 56.400 -0.254 0.000 0.845 107 E CB -0.211 29.204 29.700 -0.476 0.000 0.766 107 E HN 0.382 nan 8.360 nan 0.000 0.507 108 F N -0.488 119.466 119.950 0.007 0.000 2.776 108 F HA 0.186 4.713 4.527 0.000 0.000 0.300 108 F C 1.452 177.275 175.800 0.038 0.000 1.116 108 F CA 0.090 58.120 58.000 0.050 0.000 1.375 108 F CB -0.124 38.911 39.000 0.059 0.000 1.109 108 F HN 0.025 nan 8.300 nan 0.000 0.585 109 N N -0.519 118.219 118.700 0.063 0.000 2.289 109 N HA -0.198 4.543 4.740 0.001 0.000 0.184 109 N C 0.498 175.988 175.510 -0.034 0.000 1.016 109 N CA 0.859 53.874 53.050 -0.057 0.000 0.872 109 N CB -0.133 38.189 38.487 -0.275 0.000 0.973 109 N HN 0.232 nan 8.380 nan 0.000 0.433 110 Y N 0.245 120.625 120.300 0.134 0.000 2.555 110 Y HA 0.340 4.891 4.550 0.000 0.000 0.259 110 Y C 1.196 177.158 175.900 0.103 0.000 1.179 110 Y CA -0.446 57.678 58.100 0.041 0.000 1.230 110 Y CB 0.245 38.630 38.460 -0.125 0.000 1.146 110 Y HN -0.056 nan 8.280 nan 0.000 0.526 111 G N -0.417 108.550 108.800 0.279 0.000 2.662 111 G HA2 -0.198 3.763 3.960 0.001 0.000 0.686 111 G HA3 -0.198 3.763 3.960 0.001 0.000 0.686 111 G C 0.339 175.398 174.900 0.265 0.000 1.271 111 G CA -0.428 44.819 45.100 0.246 0.000 0.816 111 G HN 0.183 nan 8.290 nan 0.000 0.608 112 L N 0.087 121.453 121.223 0.237 0.000 2.093 112 L HA 0.004 4.344 4.340 0.001 0.000 0.208 112 L C 2.543 179.518 176.870 0.175 0.000 1.085 112 L CA 1.705 56.683 54.840 0.230 0.000 0.755 112 L CB -0.329 41.852 42.059 0.203 0.000 0.904 112 L HN 0.624 nan 8.230 nan 0.000 0.435 113 D N -0.285 120.211 120.400 0.161 0.000 2.117 113 D HA -0.202 4.439 4.640 0.001 0.000 0.198 113 D C 1.914 178.302 176.300 0.148 0.000 0.982 113 D CA 1.150 55.226 54.000 0.126 0.000 0.828 113 D CB -0.202 40.663 40.800 0.108 0.000 0.967 113 D HN 0.177 nan 8.370 nan 0.000 0.464 114 F N 1.190 121.179 119.950 0.064 0.000 2.171 114 F HA -0.144 4.383 4.527 0.001 0.000 0.300 114 F C 2.037 177.874 175.800 0.062 0.000 1.090 114 F CA 0.696 58.736 58.000 0.066 0.000 1.293 114 F CB -0.183 38.877 39.000 0.099 0.000 1.013 114 F HN -0.100 nan 8.300 nan 0.000 0.486 115 L N 0.566 121.845 121.223 0.092 0.000 2.046 115 L HA -0.187 4.153 4.340 0.001 0.000 0.208 115 L C 1.973 178.785 176.870 -0.097 0.000 1.077 115 L CA 1.989 56.789 54.840 -0.067 0.000 0.747 115 L CB -1.186 40.823 42.059 -0.084 0.000 0.896 115 L HN 0.025 nan 8.230 nan 0.000 0.432 116 D N -0.352 120.048 120.400 -0.001 0.000 2.123 116 D HA -0.149 4.491 4.640 0.001 0.000 0.196 116 D C 2.099 178.349 176.300 -0.083 0.000 0.992 116 D CA 1.490 55.489 54.000 -0.001 0.000 0.833 116 D CB -0.503 40.312 40.800 0.024 0.000 0.954 116 D HN 0.516 nan 8.370 nan 0.000 0.455 117 G N -0.131 108.595 108.800 -0.124 0.000 2.422 117 G HA2 -0.234 3.726 3.960 0.001 0.000 0.218 117 G HA3 -0.234 3.726 3.960 0.001 0.000 0.218 117 G C 1.725 176.486 174.900 -0.233 0.000 1.146 117 G CA 1.385 46.386 45.100 -0.165 0.000 0.769 117 G HN 0.227 nan 8.290 nan 0.000 0.547 118 T N 1.351 115.696 114.554 -0.348 0.000 2.708 118 T HA -0.065 4.285 4.350 0.001 0.000 0.266 118 T C 2.378 176.931 174.700 -0.246 0.000 1.037 118 T CA 1.011 62.917 62.100 -0.323 0.000 1.146 118 T CB -0.171 68.450 68.868 -0.412 0.000 0.865 118 T HN 0.250 nan 8.240 nan 0.000 0.435 119 I N 0.690 121.125 120.570 -0.225 0.000 2.286 119 I HA -0.174 3.997 4.170 0.001 0.000 0.248 119 I C 2.457 178.451 176.117 -0.204 0.000 1.115 119 I CA 1.252 62.422 61.300 -0.217 0.000 1.392 119 I CB -0.290 37.621 38.000 -0.148 0.000 1.065 119 I HN 0.206 nan 8.210 nan 0.000 0.418 120 K N 0.641 120.947 120.400 -0.156 0.000 2.152 120 K HA -0.149 4.172 4.320 0.001 0.000 0.206 120 K C 2.018 178.533 176.600 -0.142 0.000 1.048 120 K CA 1.493 57.702 56.287 -0.129 0.000 0.933 120 K CB -0.429 32.012 32.500 -0.099 0.000 0.721 120 K HN 0.462 nan 8.250 nan 0.000 0.447 121 G N 0.643 109.351 108.800 -0.154 0.000 2.712 121 G HA2 0.070 4.031 3.960 0.001 0.000 0.212 121 G HA3 0.070 4.031 3.960 0.001 0.000 0.212 121 G C 0.281 175.065 174.900 -0.194 0.000 1.142 121 G CA 0.173 45.191 45.100 -0.137 0.000 0.789 121 G HN 0.301 nan 8.290 nan 0.000 0.535 122 A N 0.567 123.185 122.820 -0.336 0.000 2.440 122 A HA 0.410 4.730 4.320 0.001 0.000 0.251 122 A C 0.874 178.185 177.584 -0.454 0.000 1.089 122 A CA -0.204 51.471 52.037 -0.605 0.000 0.779 122 A CB 0.483 18.809 19.000 -1.124 0.000 1.022 122 A HN 0.110 nan 8.150 nan 0.000 0.492 123 D N 0.698 120.922 120.400 -0.293 0.000 2.317 123 D HA 0.076 4.716 4.640 0.001 0.000 0.211 123 D C 0.282 176.566 176.300 -0.028 0.000 0.966 123 D CA 1.086 55.045 54.000 -0.069 0.000 0.876 123 D CB -0.092 40.761 40.800 0.089 0.000 0.927 123 D HN 0.591 nan 8.370 nan 0.000 0.519 124 F N -0.258 119.667 119.950 -0.040 0.000 2.523 124 F HA 0.637 5.164 4.527 0.001 0.000 0.329 124 F C -2.527 173.226 175.800 -0.078 0.000 1.061 124 F CA -3.083 54.883 58.000 -0.056 0.000 0.967 124 F CB 0.120 39.088 39.000 -0.054 0.000 1.218 124 F HN -0.346 nan 8.300 nan 0.000 0.480 125 P HA 0.290 nan 4.420 nan 0.000 0.276 125 P C -0.780 176.532 177.300 0.020 0.000 1.230 125 P CA 0.154 63.243 63.100 -0.018 0.000 0.776 125 P CB 1.451 33.157 31.700 0.009 0.000 0.888 126 I N 3.486 124.018 120.570 -0.062 0.000 2.355 126 I HA 0.234 4.404 4.170 0.001 0.000 0.288 126 I C 0.455 176.543 176.117 -0.048 0.000 0.999 126 I CA -1.010 60.259 61.300 -0.052 0.000 1.163 126 I CB 1.764 39.684 38.000 -0.133 0.000 1.316 126 I HN 0.139 nan 8.210 nan 0.000 0.454 127 V N 3.345 123.241 119.914 -0.031 0.000 2.769 127 V HA 0.687 4.807 4.120 0.001 0.000 0.312 127 V C -0.527 175.539 176.094 -0.047 0.000 1.058 127 V CA -0.496 61.797 62.300 -0.012 0.000 0.952 127 V CB 1.950 33.789 31.823 0.027 0.000 1.019 127 V HN 0.863 nan 8.190 nan 0.000 0.445 128 N N 1.892 120.590 118.700 -0.003 0.000 2.493 128 N HA 0.500 5.240 4.740 0.001 0.000 0.279 128 N C -0.082 175.467 175.510 0.065 0.000 1.082 128 N CA 0.255 53.302 53.050 -0.006 0.000 0.963 128 N CB 2.426 40.916 38.487 0.006 0.000 1.627 128 N HN 0.975 nan 8.380 nan 0.000 0.499 129 A N 2.661 125.477 122.820 -0.007 0.000 2.140 129 A HA 0.058 4.378 4.320 0.001 0.000 0.209 129 A C 1.329 179.011 177.584 0.163 0.000 1.181 129 A CA 0.535 52.619 52.037 0.079 0.000 0.824 129 A CB -0.154 18.869 19.000 0.040 0.000 0.879 129 A HN 0.792 nan 8.150 nan 0.000 0.480 130 N N -0.216 118.604 118.700 0.199 0.000 2.322 130 N HA 0.044 4.784 4.740 0.001 0.000 0.181 130 N C -0.086 175.513 175.510 0.149 0.000 1.088 130 N CA 0.362 53.531 53.050 0.199 0.000 0.885 130 N CB -0.224 38.416 38.487 0.255 0.000 1.013 130 N HN 0.089 nan 8.380 nan 0.000 0.472 131 V N 1.657 121.685 119.914 0.189 0.000 2.488 131 V HA 0.230 4.351 4.120 0.001 0.000 0.277 131 V C 0.246 176.419 176.094 0.132 0.000 1.046 131 V CA -0.219 62.189 62.300 0.180 0.000 0.986 131 V CB 0.419 32.450 31.823 0.348 0.000 0.989 131 V HN 0.152 nan 8.190 nan 0.000 0.475 132 K N 2.160 122.596 120.400 0.060 0.000 2.395 132 K HA 0.585 4.905 4.320 0.001 0.000 0.247 132 K C 0.139 176.733 176.600 -0.009 0.000 0.973 132 K CA -0.745 55.554 56.287 0.020 0.000 0.828 132 K CB 2.133 34.647 32.500 0.024 0.000 1.272 132 K HN 0.770 nan 8.250 nan 0.000 0.439 133 T N -2.153 112.384 114.554 -0.028 0.000 2.748 133 T HA -0.040 4.311 4.350 0.001 0.000 0.304 133 T C 1.533 176.224 174.700 -0.016 0.000 1.041 133 T CA 0.105 62.186 62.100 -0.030 0.000 1.033 133 T CB 0.653 69.499 68.868 -0.038 0.000 0.995 133 T HN 0.762 nan 8.240 nan 0.000 0.536 134 T N -1.723 112.822 114.554 -0.015 0.000 2.929 134 T HA -0.113 4.237 4.350 0.001 0.000 0.271 134 T C 1.942 176.637 174.700 -0.009 0.000 1.085 134 T CA 1.120 63.213 62.100 -0.011 0.000 1.125 134 T CB -0.784 68.078 68.868 -0.010 0.000 0.874 134 T HN 0.806 nan 8.240 nan 0.000 0.494 135 S N 0.154 115.848 115.700 -0.010 0.000 2.575 135 S HA 0.477 4.947 4.470 0.001 0.000 0.215 135 S C 1.764 176.362 174.600 -0.004 0.000 0.966 135 S CA 0.313 58.508 58.200 -0.007 0.000 0.911 135 S CB -0.352 62.843 63.200 -0.008 0.000 0.780 135 S HN 1.236 nan 8.310 nan 0.000 0.514 136 G N 0.547 109.345 108.800 -0.004 0.000 2.163 136 G HA2 -0.153 3.807 3.960 0.001 0.000 0.213 136 G HA3 -0.153 3.807 3.960 0.001 0.000 0.213 136 G C -0.310 174.593 174.900 0.005 0.000 0.991 136 G CA -0.205 44.897 45.100 0.003 0.000 0.653 136 G HN 0.480 nan 8.290 nan 0.000 0.518 137 E N 0.588 120.785 120.200 -0.005 0.000 2.349 137 E HA 0.268 4.618 4.350 0.001 0.000 0.265 137 E C 0.429 177.022 176.600 -0.011 0.000 1.064 137 E CA -0.640 55.755 56.400 -0.008 0.000 0.886 137 E CB 0.498 30.185 29.700 -0.022 0.000 1.036 137 E HN 0.430 nan 8.360 nan 0.000 0.413 138 N N 1.158 119.857 118.700 -0.002 0.000 2.447 138 N HA -0.067 4.674 4.740 0.001 0.000 0.263 138 N C 0.978 176.447 175.510 -0.067 0.000 1.226 138 N CA 0.046 53.097 53.050 0.003 0.000 0.906 138 N CB 0.598 39.101 38.487 0.026 0.000 1.060 138 N HN 0.212 nan 8.380 nan 0.000 0.468 139 R N 2.277 122.706 120.500 -0.119 0.000 2.193 139 R HA 0.098 4.438 4.340 0.001 0.000 0.213 139 R C -0.776 175.092 176.300 -0.721 0.000 1.055 139 R CA 1.261 57.129 56.100 -0.388 0.000 0.995 139 R CB 0.076 30.123 30.300 -0.422 0.000 0.893 139 R HN 0.615 nan 8.270 nan 0.000 0.459 140 Y N -1.953 118.360 120.300 0.022 0.000 2.605 140 Y HA 0.349 4.900 4.550 0.000 0.000 0.343 140 Y C 0.051 175.935 175.900 -0.027 0.000 1.036 140 Y CA -1.410 56.688 58.100 -0.003 0.000 1.065 140 Y CB 1.118 39.583 38.460 0.009 0.000 1.288 140 Y HN -0.312 nan 8.280 nan 0.000 0.481 141 T N 5.031 119.650 114.554 0.108 0.000 2.778 141 T HA -0.012 4.339 4.350 0.001 0.000 0.282 141 T C -1.740 172.967 174.700 0.011 0.000 0.983 141 T CA -0.520 61.582 62.100 0.002 0.000 1.193 141 T CB 0.222 69.077 68.868 -0.022 0.000 0.938 141 T HN 0.445 nan 8.240 nan 0.000 0.523 142 P HA -0.006 nan 4.420 nan 0.000 0.220 142 P C -0.170 177.205 177.300 0.125 0.000 1.152 142 P CA 1.050 64.185 63.100 0.057 0.000 0.812 142 P CB 0.078 31.846 31.700 0.114 0.000 0.792 143 Y N -3.979 116.335 120.300 0.024 0.000 2.741 143 Y HA 0.635 5.186 4.550 0.001 0.000 0.339 143 Y C -1.852 174.085 175.900 0.063 0.000 1.226 143 Y CA -1.608 56.513 58.100 0.036 0.000 1.072 143 Y CB 0.414 38.889 38.460 0.024 0.000 1.331 143 Y HN -0.330 nan 8.280 nan 0.000 0.453 144 V N 2.459 122.544 119.914 0.284 0.000 3.049 144 V HA 0.594 4.714 4.120 0.001 0.000 0.309 144 V C -0.852 175.440 176.094 0.330 0.000 1.148 144 V CA -0.921 61.503 62.300 0.205 0.000 0.990 144 V CB 2.264 34.174 31.823 0.145 0.000 1.039 144 V HN 0.737 nan 8.190 nan 0.000 0.430 145 I N 3.364 124.082 120.570 0.246 0.000 2.466 145 I HA 0.512 4.682 4.170 0.001 0.000 0.289 145 I C -0.894 175.298 176.117 0.124 0.000 1.026 145 I CA -0.502 60.898 61.300 0.166 0.000 1.078 145 I CB 1.997 40.090 38.000 0.155 0.000 1.249 145 I HN 0.529 nan 8.210 nan 0.000 0.429 146 N N 5.129 123.890 118.700 0.103 0.000 2.354 146 N HA 0.221 4.961 4.740 0.001 0.000 0.287 146 N C -0.871 174.663 175.510 0.039 0.000 1.016 146 N CA -0.616 52.487 53.050 0.090 0.000 0.871 146 N CB 2.437 41.007 38.487 0.139 0.000 1.299 146 N HN 0.589 nan 8.380 nan 0.000 0.482 147 E N 2.097 122.317 120.200 0.033 0.000 2.180 147 E HA 0.070 4.421 4.350 0.001 0.000 0.283 147 E C -0.725 175.879 176.600 0.006 0.000 1.061 147 E CA -0.353 56.055 56.400 0.014 0.000 0.861 147 E CB 0.383 30.098 29.700 0.025 0.000 1.056 147 E HN 0.111 nan 8.360 nan 0.000 0.407 148 K N 3.073 123.460 120.400 -0.022 0.000 2.182 148 K HA 0.289 4.610 4.320 0.001 0.000 0.262 148 K C -0.688 175.891 176.600 -0.035 0.000 0.957 148 K CA -0.692 55.579 56.287 -0.028 0.000 0.842 148 K CB 1.877 34.346 32.500 -0.052 0.000 1.099 148 K HN 0.365 nan 8.250 nan 0.000 0.438 149 T N 3.739 118.282 114.554 -0.019 0.000 2.762 149 T HA 0.389 4.740 4.350 0.001 0.000 0.303 149 T C 0.415 175.100 174.700 -0.027 0.000 0.977 149 T CA -0.461 61.631 62.100 -0.012 0.000 0.961 149 T CB 0.049 68.920 68.868 0.004 0.000 0.944 149 T HN 0.196 nan 8.240 nan 0.000 0.481 150 L N 3.363 124.559 121.223 -0.045 0.000 2.352 150 L HA 0.611 4.951 4.340 0.001 0.000 0.269 150 L C -0.173 176.685 176.870 -0.020 0.000 1.034 150 L CA -1.355 53.451 54.840 -0.057 0.000 0.806 150 L CB 1.162 43.148 42.059 -0.121 0.000 1.244 150 L HN 0.338 nan 8.230 nan 0.000 0.447 151 I N 1.308 121.870 120.570 -0.013 0.000 2.339 151 I HA 0.192 4.362 4.170 0.001 0.000 0.290 151 I C -0.221 175.915 176.117 0.031 0.000 0.994 151 I CA -0.640 60.668 61.300 0.014 0.000 1.191 151 I CB 1.155 39.161 38.000 0.010 0.000 1.343 151 I HN 0.576 nan 8.210 nan 0.000 0.458 152 D N 5.033 125.468 120.400 0.059 0.000 2.447 152 D HA 0.085 4.726 4.640 0.001 0.000 0.265 152 D C 0.610 176.953 176.300 0.071 0.000 1.250 152 D CA -0.256 53.795 54.000 0.084 0.000 1.046 152 D CB 0.755 41.633 40.800 0.129 0.000 1.095 152 D HN 0.490 nan 8.370 nan 0.000 0.555 153 E N -1.288 118.959 120.200 0.077 0.000 2.418 153 E HA -0.070 4.280 4.350 0.001 0.000 0.197 153 E C 0.594 177.223 176.600 0.048 0.000 1.026 153 E CA 0.347 56.784 56.400 0.062 0.000 0.862 153 E CB -0.092 29.644 29.700 0.060 0.000 0.799 153 E HN 0.322 nan 8.360 nan 0.000 0.518 154 N N -0.269 118.460 118.700 0.049 0.000 2.336 154 N HA 0.018 4.758 4.740 0.001 0.000 0.189 154 N C 0.958 176.489 175.510 0.035 0.000 1.113 154 N CA 0.785 53.858 53.050 0.038 0.000 0.858 154 N CB 1.234 39.744 38.487 0.037 0.000 0.970 154 N HN 0.262 nan 8.380 nan 0.000 0.471 155 G N 0.612 109.435 108.800 0.038 0.000 2.179 155 G HA2 -0.287 3.673 3.960 0.001 0.000 0.260 155 G HA3 -0.287 3.673 3.960 0.001 0.000 0.260 155 G C -0.060 174.860 174.900 0.033 0.000 0.977 155 G CA -0.068 45.051 45.100 0.032 0.000 0.641 155 G HN 0.429 nan 8.290 nan 0.000 0.533 156 N N 0.601 119.326 118.700 0.043 0.000 2.515 156 N HA 0.468 5.208 4.740 0.001 0.000 0.279 156 N C -0.074 175.468 175.510 0.054 0.000 1.164 156 N CA -0.498 52.579 53.050 0.046 0.000 0.982 156 N CB 0.773 39.291 38.487 0.051 0.000 1.170 156 N HN 0.361 nan 8.380 nan 0.000 0.474 157 E N 1.302 121.532 120.200 0.051 0.000 2.338 157 E HA 0.092 4.442 4.350 0.001 0.000 0.272 157 E C -0.644 176.006 176.600 0.084 0.000 1.029 157 E CA -0.101 56.331 56.400 0.052 0.000 0.872 157 E CB 0.699 30.423 29.700 0.040 0.000 1.015 157 E HN 0.294 nan 8.360 nan 0.000 0.417 158 Q N 2.427 122.279 119.800 0.088 0.000 2.275 158 Q HA 0.248 4.588 4.340 0.001 0.000 0.266 158 Q C -1.009 175.039 176.000 0.080 0.000 1.002 158 Q CA -0.489 55.408 55.803 0.157 0.000 0.761 158 Q CB 1.956 30.855 28.738 0.268 0.000 1.255 158 Q HN 0.338 nan 8.270 nan 0.000 0.446 159 K N 1.720 122.188 120.400 0.114 0.000 2.312 159 K HA 0.435 4.756 4.320 0.001 0.000 0.287 159 K C -0.426 176.199 176.600 0.041 0.000 1.062 159 K CA -0.232 56.090 56.287 0.060 0.000 0.934 159 K CB 0.886 33.432 32.500 0.076 0.000 1.027 159 K HN 0.235 nan 8.250 nan 0.000 0.478 160 V N 4.071 123.921 119.914 -0.108 0.000 2.531 160 V HA 0.212 4.332 4.120 0.001 0.000 0.301 160 V C -0.350 175.649 176.094 -0.157 0.000 1.034 160 V CA -1.011 61.127 62.300 -0.269 0.000 0.865 160 V CB 1.689 33.162 31.823 -0.583 0.000 0.995 160 V HN 0.639 nan 8.190 nan 0.000 0.424 161 K N 3.432 123.771 120.400 -0.101 0.000 2.262 161 K HA 0.569 4.889 4.320 0.001 0.000 0.282 161 K C -0.852 175.682 176.600 -0.111 0.000 1.066 161 K CA -0.323 55.929 56.287 -0.060 0.000 0.901 161 K CB 1.594 34.091 32.500 -0.005 0.000 1.089 161 K HN 0.482 nan 8.250 nan 0.000 0.476 162 V N 2.555 122.389 119.914 -0.132 0.000 2.394 162 V HA 0.399 4.520 4.120 0.001 0.000 0.282 162 V C 0.569 176.497 176.094 -0.277 0.000 1.031 162 V CA -0.823 61.331 62.300 -0.245 0.000 0.881 162 V CB 1.563 33.210 31.823 -0.294 0.000 0.982 162 V HN 0.889 nan 8.190 nan 0.000 0.451 163 G N 3.358 111.972 108.800 -0.311 0.000 2.388 163 G HA2 0.651 4.612 3.960 0.001 0.000 0.330 163 G HA3 0.651 4.612 3.960 0.001 0.000 0.330 163 G C -1.606 173.075 174.900 -0.364 0.000 1.142 163 G CA -0.357 44.620 45.100 -0.206 0.000 0.908 163 G HN 0.515 nan 8.290 nan 0.000 0.473 164 Y N 0.537 120.883 120.300 0.077 0.000 2.409 164 Y HA 0.625 5.175 4.550 0.001 0.000 0.343 164 Y C 0.103 176.036 175.900 0.056 0.000 0.973 164 Y CA -0.851 57.280 58.100 0.052 0.000 1.064 164 Y CB 2.495 40.986 38.460 0.051 0.000 1.207 164 Y HN 0.504 nan 8.280 nan 0.000 0.452 165 I N 1.557 122.198 120.570 0.119 0.000 2.730 165 I HA 0.890 5.060 4.170 0.001 0.000 0.298 165 I C -0.613 175.339 176.117 -0.274 0.000 1.089 165 I CA -0.496 60.768 61.300 -0.060 0.000 1.041 165 I CB 2.008 39.951 38.000 -0.095 0.000 1.235 165 I HN 0.761 nan 8.210 nan 0.000 0.423 166 G N 5.258 113.769 108.800 -0.482 0.000 2.563 166 G HA2 0.741 4.702 3.960 0.001 0.000 0.302 166 G HA3 0.741 4.702 3.960 0.001 0.000 0.302 166 G C -1.890 172.537 174.900 -0.789 0.000 1.301 166 G CA -0.404 44.413 45.100 -0.473 0.000 0.965 166 G HN 0.396 nan 8.290 nan 0.000 0.480 167 F N -0.188 119.828 119.950 0.110 0.000 2.588 167 F HA 0.695 5.222 4.527 0.000 0.000 0.310 167 F C -0.121 175.755 175.800 0.126 0.000 1.082 167 F CA -1.074 56.988 58.000 0.102 0.000 0.929 167 F CB 2.411 41.458 39.000 0.078 0.000 1.254 167 F HN 0.438 nan 8.300 nan 0.000 0.455 168 V N 2.681 122.772 119.914 0.295 0.000 2.914 168 V HA 0.684 4.805 4.120 0.001 0.000 0.314 168 V C -2.540 173.643 176.094 0.148 0.000 1.084 168 V CA -2.854 59.585 62.300 0.231 0.000 0.963 168 V CB 2.933 34.887 31.823 0.217 0.000 1.025 168 V HN 0.479 nan 8.190 nan 0.000 0.432 169 P HA 0.302 nan 4.420 nan 0.000 0.271 169 P C -2.368 174.883 177.300 -0.082 0.000 1.216 169 P CA -1.332 61.768 63.100 0.001 0.000 0.776 169 P CB 0.334 32.027 31.700 -0.012 0.000 0.881 170 P HA -0.118 nan 4.420 nan 0.000 0.225 170 P C 0.969 178.086 177.300 -0.305 0.000 1.148 170 P CA 1.182 64.182 63.100 -0.166 0.000 0.779 170 P CB -0.038 31.589 31.700 -0.122 0.000 0.780 171 Q N -0.251 119.253 119.800 -0.493 0.000 2.500 171 Q HA -0.026 4.315 4.340 0.001 0.000 0.213 171 Q C 1.266 176.651 176.000 -1.025 0.000 0.974 171 Q CA 0.281 55.530 55.803 -0.923 0.000 0.918 171 Q CB -1.112 26.753 28.738 -1.455 0.000 0.980 171 Q HN 0.454 nan 8.270 nan 0.000 0.505 175 W N 2.818 124.105 121.300 -0.022 0.000 2.363 175 W HA 0.194 4.854 4.660 -0.000 0.000 0.296 175 W C 0.842 177.356 176.519 -0.008 0.000 1.212 175 W CA 0.890 58.226 57.345 -0.015 0.000 1.260 175 W CB -0.393 29.045 29.460 -0.037 0.000 1.131 175 W HN 0.292 nan 8.180 nan 0.000 0.530 176 D N -0.594 119.918 120.400 0.185 0.000 2.891 176 D HA 0.036 4.677 4.640 0.001 0.000 0.312 176 D C 1.591 177.928 176.300 0.062 0.000 1.354 176 D CA -0.040 54.034 54.000 0.124 0.000 0.838 176 D CB 0.423 41.307 40.800 0.140 0.000 1.117 176 D HN 0.077 nan 8.370 nan 0.000 0.473 177 K N 1.113 121.541 120.400 0.046 0.000 2.059 177 K HA -0.235 4.086 4.320 0.001 0.000 0.212 177 K C 1.887 178.507 176.600 0.033 0.000 1.050 177 K CA 1.377 57.676 56.287 0.020 0.000 0.927 177 K CB 0.262 32.772 32.500 0.016 0.000 0.714 177 K HN -0.023 nan 8.250 nan 0.000 0.447 178 K N 0.055 120.485 120.400 0.051 0.000 2.057 178 K HA -0.145 4.175 4.320 0.001 0.000 0.207 178 K C 1.621 178.258 176.600 0.061 0.000 1.049 178 K CA 1.776 58.095 56.287 0.053 0.000 0.931 178 K CB -0.012 32.524 32.500 0.060 0.000 0.714 178 K HN 0.185 nan 8.250 nan 0.000 0.440 179 N N 0.187 118.936 118.700 0.081 0.000 2.457 179 N HA -0.022 4.719 4.740 0.001 0.000 0.180 179 N C 1.362 176.926 175.510 0.090 0.000 1.050 179 N CA 0.803 53.914 53.050 0.102 0.000 0.906 179 N CB 0.282 38.859 38.487 0.150 0.000 0.968 179 N HN 0.268 nan 8.380 nan 0.000 0.445 180 L N -0.383 120.873 121.223 0.055 0.000 2.685 180 L HA 0.230 4.570 4.340 0.001 0.000 0.235 180 L C 0.685 177.558 176.870 0.003 0.000 1.070 180 L CA -0.124 54.731 54.840 0.024 0.000 0.888 180 L CB 0.288 42.327 42.059 -0.034 0.000 1.203 180 L HN -0.001 nan 8.230 nan 0.000 0.499 181 E N 1.147 121.349 120.200 0.002 0.000 2.480 181 E HA 0.111 4.461 4.350 0.001 0.000 0.258 181 E C 1.100 177.701 176.600 0.001 0.000 0.984 181 E CA 0.943 57.339 56.400 -0.006 0.000 0.930 181 E CB 0.364 30.062 29.700 -0.003 0.000 0.936 181 E HN 0.351 nan 8.360 nan 0.000 0.466 182 G N 3.716 112.513 108.800 -0.005 0.000 2.179 182 G HA2 -0.338 3.622 3.960 0.001 0.000 0.260 182 G HA3 -0.338 3.622 3.960 0.001 0.000 0.260 182 G C 0.747 175.648 174.900 0.002 0.000 0.977 182 G CA 0.703 45.803 45.100 -0.001 0.000 0.641 182 G HN 0.640 nan 8.290 nan 0.000 0.533 183 Q N -1.040 118.763 119.800 0.005 0.000 2.422 183 Q HA 0.459 4.800 4.340 0.001 0.000 0.255 183 Q C 0.970 176.973 176.000 0.005 0.000 0.864 183 Q CA 1.161 56.971 55.803 0.011 0.000 0.968 183 Q CB 1.542 30.298 28.738 0.031 0.000 1.130 183 Q HN 1.091 nan 8.270 nan 0.000 0.556 184 V N -1.556 118.356 119.914 -0.003 0.000 3.206 184 V HA 0.562 4.683 4.120 0.001 0.000 0.305 184 V C -1.535 174.544 176.094 -0.026 0.000 1.257 184 V CA -1.145 61.149 62.300 -0.010 0.000 1.057 184 V CB 1.899 33.724 31.823 0.005 0.000 1.075 184 V HN 0.223 nan 8.190 nan 0.000 0.443 185 Q N 0.575 120.361 119.800 -0.024 0.000 2.495 185 Q HA 0.889 5.229 4.340 0.001 0.000 0.287 185 Q C -1.962 174.022 176.000 -0.027 0.000 1.078 185 Q CA -1.010 54.773 55.803 -0.033 0.000 0.793 185 Q CB 2.775 31.500 28.738 -0.022 0.000 1.459 185 Q HN 0.726 nan 8.270 nan 0.000 0.422 186 V N 1.346 121.236 119.914 -0.039 0.000 2.483 186 V HA 0.278 4.398 4.120 0.001 0.000 0.297 186 V C -0.509 175.579 176.094 -0.009 0.000 1.027 186 V CA -0.741 61.545 62.300 -0.023 0.000 0.855 186 V CB 1.344 33.129 31.823 -0.063 0.000 0.995 186 V HN 0.830 nan 8.190 nan 0.000 0.424 187 Q N 2.357 122.172 119.800 0.025 0.000 2.327 187 Q HA 0.183 4.523 4.340 0.001 0.000 0.254 187 Q C 0.008 176.023 176.000 0.024 0.000 0.952 187 Q CA -0.394 55.426 55.803 0.028 0.000 0.884 187 Q CB 1.006 29.776 28.738 0.055 0.000 1.224 187 Q HN 0.874 nan 8.270 nan 0.000 0.422 188 D N 2.454 122.854 120.400 0.000 0.000 2.571 188 D HA -0.134 4.506 4.640 0.001 0.000 0.231 188 D C 0.903 177.188 176.300 -0.025 0.000 1.133 188 D CA 0.476 54.464 54.000 -0.019 0.000 0.862 188 D CB 0.544 41.327 40.800 -0.028 0.000 1.179 188 D HN 0.602 nan 8.370 nan 0.000 0.474 189 I N 3.058 123.589 120.570 -0.066 0.000 2.099 189 I HA -0.309 3.861 4.170 0.001 0.000 0.239 189 I C 2.271 178.195 176.117 -0.321 0.000 1.066 189 I CA 0.828 62.016 61.300 -0.187 0.000 1.324 189 I CB -0.270 37.598 38.000 -0.220 0.000 1.037 189 I HN 0.441 nan 8.210 nan 0.000 0.401 190 V N 0.609 120.388 119.914 -0.226 0.000 2.332 190 V HA -0.286 3.834 4.120 0.001 0.000 0.248 190 V C 2.347 178.372 176.094 -0.115 0.000 1.055 190 V CA 1.989 64.172 62.300 -0.195 0.000 1.038 190 V CB -0.703 31.045 31.823 -0.125 0.000 0.651 190 V HN 0.442 nan 8.190 nan 0.000 0.450 191 E N 0.536 120.697 120.200 -0.065 0.000 2.110 191 E HA -0.188 4.163 4.350 0.001 0.000 0.193 191 E C 2.390 179.001 176.600 0.019 0.000 0.988 191 E CA 1.547 57.936 56.400 -0.019 0.000 0.804 191 E CB -0.242 29.453 29.700 -0.008 0.000 0.745 191 E HN 0.761 nan 8.360 nan 0.000 0.458 192 S N 1.061 116.788 115.700 0.046 0.000 2.368 192 S HA -0.138 4.332 4.470 0.001 0.000 0.225 192 S C 2.262 176.990 174.600 0.213 0.000 1.030 192 S CA 0.980 59.274 58.200 0.157 0.000 0.999 192 S CB -0.228 63.134 63.200 0.270 0.000 0.844 192 S HN 0.270 nan 8.310 nan 0.000 0.459 193 A N 2.844 125.742 122.820 0.129 0.000 1.877 193 A HA -0.091 4.229 4.320 0.001 0.000 0.216 193 A C 2.173 179.803 177.584 0.077 0.000 1.186 193 A CA 1.691 53.821 52.037 0.156 0.000 0.620 193 A CB -0.983 17.967 19.000 -0.085 0.000 0.822 193 A HN 0.577 nan 8.150 nan 0.000 0.443 194 N N -0.396 118.315 118.700 0.018 0.000 2.309 194 N HA -0.140 4.600 4.740 0.001 0.000 0.182 194 N C 1.674 177.197 175.510 0.022 0.000 1.018 194 N CA 1.387 54.441 53.050 0.007 0.000 0.876 194 N CB -0.280 38.200 38.487 -0.012 0.000 0.972 194 N HN 0.797 nan 8.380 nan 0.000 0.434 195 E N -0.194 120.032 120.200 0.044 0.000 2.112 195 E HA -0.048 4.302 4.350 0.001 0.000 0.190 195 E C 0.904 177.535 176.600 0.053 0.000 0.979 195 E CA 1.036 57.465 56.400 0.048 0.000 0.814 195 E CB 0.234 29.971 29.700 0.062 0.000 0.762 195 E HN 0.200 nan 8.360 nan 0.000 0.460 196 T N 0.684 115.282 114.554 0.073 0.000 2.983 196 T HA 0.084 4.434 4.350 0.001 0.000 0.250 196 T C 1.890 176.561 174.700 -0.049 0.000 1.037 196 T CA 0.371 62.504 62.100 0.055 0.000 1.142 196 T CB -0.056 68.889 68.868 0.128 0.000 0.876 196 T HN 0.104 nan 8.240 nan 0.000 0.455 197 I N 1.792 122.348 120.570 -0.023 0.000 2.194 197 I HA -0.159 4.011 4.170 0.001 0.000 0.246 197 I C -0.751 175.312 176.117 -0.091 0.000 1.093 197 I CA 1.444 62.704 61.300 -0.067 0.000 1.355 197 I CB -1.107 36.881 38.000 -0.019 0.000 1.046 197 I HN 0.192 nan 8.210 nan 0.000 0.413 198 P HA -0.136 nan 4.420 nan 0.000 0.216 198 P C 0.351 177.616 177.300 -0.058 0.000 1.150 198 P CA 1.317 64.391 63.100 -0.043 0.000 0.837 198 P CB 0.001 31.690 31.700 -0.018 0.000 0.786 202 A N 2.149 124.952 122.820 -0.028 0.000 1.908 202 A HA -0.160 4.161 4.320 0.001 0.000 0.218 202 A C 1.460 179.053 177.584 0.015 0.000 1.181 202 A CA 1.728 53.765 52.037 -0.000 0.000 0.627 202 A CB -0.295 18.709 19.000 0.006 0.000 0.818 202 A HN 0.258 nan 8.150 nan 0.000 0.445 203 E N -1.051 119.162 120.200 0.020 0.000 2.512 203 E HA 0.177 4.527 4.350 0.001 0.000 0.195 203 E C 1.156 177.783 176.600 0.044 0.000 1.083 203 E CA 0.706 57.139 56.400 0.054 0.000 0.873 203 E CB -0.360 29.412 29.700 0.120 0.000 0.897 203 E HN 0.876 nan 8.360 nan 0.000 0.514 204 G N 0.860 109.675 108.800 0.024 0.000 2.159 204 G HA2 -0.268 3.692 3.960 0.001 0.000 0.227 204 G HA3 -0.268 3.692 3.960 0.001 0.000 0.227 204 G C 0.523 175.438 174.900 0.025 0.000 0.986 204 G CA -0.038 45.081 45.100 0.032 0.000 0.651 204 G HN 0.498 nan 8.290 nan 0.000 0.523 205 A N 0.349 123.167 122.820 -0.003 0.000 2.548 205 A HA 0.466 4.787 4.320 0.001 0.000 0.247 205 A C 1.210 178.790 177.584 -0.007 0.000 1.067 205 A CA 1.152 53.173 52.037 -0.025 0.000 0.757 205 A CB 0.231 19.189 19.000 -0.071 0.000 0.996 205 A HN 0.263 nan 8.150 nan 0.000 0.504 206 D N 1.132 121.527 120.400 -0.009 0.000 2.262 206 D HA 0.109 4.749 4.640 0.001 0.000 0.212 206 D C 0.023 176.311 176.300 -0.019 0.000 0.964 206 D CA 1.171 55.191 54.000 0.034 0.000 0.875 206 D CB 0.377 41.193 40.800 0.026 0.000 0.996 206 D HN 0.283 nan 8.370 nan 0.000 0.497 207 V N 1.740 121.596 119.914 -0.096 0.000 2.638 207 V HA 0.383 4.503 4.120 0.001 0.000 0.306 207 V C -0.338 175.671 176.094 -0.142 0.000 1.052 207 V CA -0.663 61.568 62.300 -0.114 0.000 0.885 207 V CB 2.730 34.454 31.823 -0.166 0.000 0.999 207 V HN -0.088 nan 8.190 nan 0.000 0.424 208 I N 5.559 126.064 120.570 -0.108 0.000 2.389 208 I HA 0.517 4.688 4.170 0.001 0.000 0.288 208 I C -0.785 175.281 176.117 -0.086 0.000 0.999 208 I CA -0.388 60.846 61.300 -0.111 0.000 1.129 208 I CB 1.881 39.841 38.000 -0.066 0.000 1.288 208 I HN 0.438 nan 8.210 nan 0.000 0.444 209 I N 5.805 126.306 120.570 -0.114 0.000 2.362 209 I HA 0.466 4.636 4.170 0.001 0.000 0.289 209 I C 0.274 176.433 176.117 0.070 0.000 0.994 209 I CA -0.485 60.803 61.300 -0.020 0.000 1.158 209 I CB 1.781 39.761 38.000 -0.034 0.000 1.315 209 I HN 0.572 nan 8.210 nan 0.000 0.451 210 A N 7.884 130.769 122.820 0.108 0.000 2.276 210 A HA 0.609 4.930 4.320 0.001 0.000 0.300 210 A C -0.218 177.469 177.584 0.172 0.000 1.235 210 A CA -0.440 51.704 52.037 0.178 0.000 0.867 210 A CB 0.145 19.311 19.000 0.276 0.000 1.137 210 A HN 0.750 nan 8.150 nan 0.000 0.527 211 L N 3.189 124.497 121.223 0.142 0.000 2.358 211 L HA 0.379 4.719 4.340 0.001 0.000 0.274 211 L C 0.719 177.705 176.870 0.193 0.000 1.136 211 L CA -0.173 54.753 54.840 0.143 0.000 0.970 211 L CB 0.445 42.567 42.059 0.106 0.000 1.314 211 L HN 0.749 nan 8.230 nan 0.000 0.427 212 A N 1.335 124.304 122.820 0.248 0.000 2.478 212 A HA 0.193 4.514 4.320 0.001 0.000 0.327 212 A C -0.151 177.566 177.584 0.222 0.000 1.431 212 A CA -0.397 51.834 52.037 0.323 0.000 1.014 212 A CB -0.428 18.724 19.000 0.252 0.000 1.143 212 A HN 0.686 nan 8.150 nan 0.000 0.532 213 H N 2.145 121.330 119.070 0.192 0.000 3.092 213 H HA 0.456 5.013 4.556 0.001 0.000 0.263 213 H C 0.096 175.500 175.328 0.126 0.000 1.611 213 H CA 1.555 57.700 56.048 0.162 0.000 1.457 213 H CB -0.098 29.751 29.762 0.144 0.000 1.731 213 H HN 0.608 nan 8.280 nan 0.000 0.532 214 T N 2.015 116.540 114.554 -0.048 0.000 3.003 214 T HA 0.440 4.790 4.350 0.001 0.000 0.354 214 T C 0.053 174.789 174.700 0.059 0.000 1.651 214 T CA -0.200 61.909 62.100 0.014 0.000 1.103 214 T CB 0.462 69.353 68.868 0.039 0.000 1.450 214 T HN 0.630 nan 8.240 nan 0.000 0.484 215 G N 1.665 110.541 108.800 0.128 0.000 2.606 215 G HA2 0.769 4.729 3.960 0.001 0.000 0.262 215 G HA3 0.769 4.729 3.960 0.001 0.000 0.262 215 G C -0.787 174.159 174.900 0.077 0.000 1.394 215 G CA -0.774 44.391 45.100 0.107 0.000 1.044 215 G HN 0.820 nan 8.290 nan 0.000 0.553 216 I N 0.293 120.913 120.570 0.083 0.000 2.465 216 I HA 0.372 4.543 4.170 0.001 0.000 0.291 216 I C -0.681 175.528 176.117 0.155 0.000 1.014 216 I CA -0.592 60.761 61.300 0.089 0.000 1.093 216 I CB 2.181 40.168 38.000 -0.021 0.000 1.267 216 I HN 0.254 nan 8.210 nan 0.000 0.431 217 E N 4.644 124.938 120.200 0.157 0.000 2.281 217 E HA 0.384 4.734 4.350 0.001 0.000 0.262 217 E C -0.184 176.464 176.600 0.081 0.000 0.933 217 E CA -0.711 55.750 56.400 0.102 0.000 0.809 217 E CB 1.993 31.711 29.700 0.029 0.000 1.242 217 E HN 0.407 nan 8.360 nan 0.000 0.418 218 K N 0.313 120.695 120.400 -0.031 0.000 2.365 218 K HA -0.004 4.316 4.320 0.001 0.000 0.197 218 K C 0.171 176.490 176.600 -0.468 0.000 1.042 218 K CA 0.721 56.942 56.287 -0.110 0.000 0.987 218 K CB 0.331 32.748 32.500 -0.138 0.000 0.779 218 K HN 0.283 nan 8.250 nan 0.000 0.484 219 Q N -1.201 118.237 119.800 -0.604 0.000 2.544 219 Q HA 0.488 4.828 4.340 0.001 0.000 0.291 219 Q C -1.343 174.311 176.000 -0.577 0.000 1.068 219 Q CA -0.692 54.677 55.803 -0.722 0.000 0.785 219 Q CB 1.676 30.250 28.738 -0.274 0.000 1.481 219 Q HN 0.152 nan 8.270 nan 0.000 0.430 220 A N 0.869 123.555 122.820 -0.224 0.000 2.483 220 A HA 0.329 4.650 4.320 0.001 0.000 0.238 220 A C -0.531 177.075 177.584 0.036 0.000 1.070 220 A CA 0.334 52.436 52.037 0.109 0.000 0.770 220 A CB 0.215 19.332 19.000 0.196 0.000 1.008 220 A HN 0.568 nan 8.150 nan 0.000 0.497 221 Q N 0.031 119.875 119.800 0.074 0.000 2.552 221 Q HA 0.595 4.935 4.340 0.001 0.000 0.289 221 Q C -0.444 175.577 176.000 0.035 0.000 1.097 221 Q CA -0.836 54.989 55.803 0.037 0.000 0.812 221 Q CB 2.176 30.933 28.738 0.032 0.000 1.460 221 Q HN 0.755 nan 8.270 nan 0.000 0.452 222 S N -0.462 115.248 115.700 0.016 0.000 2.718 222 S HA 0.408 4.879 4.470 0.001 0.000 0.292 222 S C -0.466 174.131 174.600 -0.004 0.000 1.125 222 S CA -0.706 57.498 58.200 0.007 0.000 1.013 222 S CB 1.356 64.557 63.200 0.002 0.000 1.192 222 S HN 0.492 nan 8.310 nan 0.000 0.535 223 S N 0.515 116.208 115.700 -0.011 0.000 2.568 223 S HA 0.418 4.888 4.470 0.001 0.000 0.282 223 S C 1.241 175.826 174.600 -0.025 0.000 1.338 223 S CA 0.751 58.938 58.200 -0.021 0.000 1.045 223 S CB 0.323 63.511 63.200 -0.020 0.000 0.873 223 S HN 1.207 nan 8.310 nan 0.000 0.516 224 G N 0.961 109.741 108.800 -0.033 0.000 2.175 224 G HA2 -0.143 3.817 3.960 0.001 0.000 0.244 224 G HA3 -0.143 3.817 3.960 0.001 0.000 0.244 224 G C 0.200 175.075 174.900 -0.042 0.000 0.982 224 G CA -0.102 44.971 45.100 -0.044 0.000 0.641 224 G HN 1.228 nan 8.290 nan 0.000 0.527 225 A N 0.300 123.106 122.820 -0.024 0.000 2.511 225 A HA 0.552 4.873 4.320 0.001 0.000 0.242 225 A C 1.204 178.786 177.584 -0.003 0.000 1.069 225 A CA 1.392 53.425 52.037 -0.006 0.000 0.763 225 A CB 0.291 19.297 19.000 0.010 0.000 1.001 225 A HN 0.666 nan 8.150 nan 0.000 0.498 226 E N 1.787 122.002 120.200 0.024 0.000 2.072 226 E HA -0.123 4.227 4.350 0.001 0.000 0.191 226 E C -0.179 176.473 176.600 0.085 0.000 0.985 226 E CA 0.914 57.350 56.400 0.060 0.000 0.801 226 E CB 0.018 29.811 29.700 0.155 0.000 0.750 226 E HN 0.722 nan 8.360 nan 0.000 0.452 227 N N -0.056 118.705 118.700 0.102 0.000 2.800 227 N HA 0.224 4.964 4.740 0.001 0.000 0.240 227 N C -0.970 174.585 175.510 0.074 0.000 1.096 227 N CA 0.079 53.197 53.050 0.113 0.000 0.877 227 N CB 1.750 40.326 38.487 0.149 0.000 1.138 227 N HN 0.080 nan 8.380 nan 0.000 0.509 228 A N 0.984 123.829 122.820 0.041 0.000 2.503 228 A HA 0.157 4.478 4.320 0.001 0.000 0.263 228 A C 1.676 179.260 177.584 -0.000 0.000 1.258 228 A CA -0.128 51.918 52.037 0.016 0.000 0.936 228 A CB 0.190 19.167 19.000 -0.039 0.000 1.070 228 A HN 0.309 nan 8.150 nan 0.000 0.522 229 V N -0.840 119.079 119.914 0.009 0.000 2.332 229 V HA -0.279 3.842 4.120 0.001 0.000 0.248 229 V C 2.127 178.191 176.094 -0.050 0.000 1.055 229 V CA 2.439 64.713 62.300 -0.042 0.000 1.038 229 V CB -0.944 30.836 31.823 -0.071 0.000 0.651 229 V HN 0.733 nan 8.190 nan 0.000 0.450 230 F N 1.397 121.280 119.950 -0.112 0.000 2.126 230 F HA -0.218 4.309 4.527 0.001 0.000 0.299 230 F C 2.268 178.001 175.800 -0.113 0.000 1.096 230 F CA 2.112 60.036 58.000 -0.125 0.000 1.255 230 F CB -0.259 38.734 39.000 -0.011 0.000 0.997 230 F HN 0.257 nan 8.300 nan 0.000 0.479 231 D N 0.447 120.894 120.400 0.078 0.000 2.144 231 D HA -0.155 4.485 4.640 0.001 0.000 0.200 231 D C 2.523 178.739 176.300 -0.140 0.000 0.978 231 D CA 1.194 55.180 54.000 -0.023 0.000 0.833 231 D CB -0.534 40.289 40.800 0.037 0.000 0.961 231 D HN 0.351 nan 8.370 nan 0.000 0.470 232 L N 0.988 122.118 121.223 -0.155 0.000 2.012 232 L HA -0.200 4.140 4.340 0.001 0.000 0.210 232 L C 2.562 179.315 176.870 -0.196 0.000 1.073 232 L CA 1.314 56.040 54.840 -0.189 0.000 0.748 232 L CB -0.344 41.599 42.059 -0.193 0.000 0.891 232 L HN -0.006 nan 8.230 nan 0.000 0.431 233 A N -0.637 122.032 122.820 -0.252 0.000 1.969 233 A HA -0.165 4.155 4.320 0.001 0.000 0.218 233 A C 2.284 179.677 177.584 -0.319 0.000 1.169 233 A CA 2.022 53.884 52.037 -0.291 0.000 0.635 233 A CB -0.614 18.155 19.000 -0.385 0.000 0.810 233 A HN 0.546 nan 8.150 nan 0.000 0.445 234 T N -3.608 110.715 114.554 -0.384 0.000 3.023 234 T HA 0.175 4.526 4.350 0.001 0.000 0.249 234 T C 1.545 176.129 174.700 -0.194 0.000 1.050 234 T CA 0.803 62.697 62.100 -0.344 0.000 1.088 234 T CB 0.000 68.565 68.868 -0.506 0.000 0.946 234 T HN 0.417 nan 8.240 nan 0.000 0.480 235 K N 1.780 122.085 120.400 -0.159 0.000 2.353 235 K HA 0.184 4.505 4.320 0.001 0.000 0.195 235 K C 0.901 177.449 176.600 -0.087 0.000 1.031 235 K CA 0.361 56.588 56.287 -0.100 0.000 1.079 235 K CB 0.655 33.109 32.500 -0.076 0.000 0.857 235 K HN 0.569 nan 8.250 nan 0.000 0.535 236 T N -1.396 113.098 114.554 -0.101 0.000 2.938 236 T HA 0.480 4.831 4.350 0.001 0.000 0.285 236 T C -0.684 173.974 174.700 -0.069 0.000 1.028 236 T CA -0.835 61.219 62.100 -0.077 0.000 1.005 236 T CB 2.185 71.007 68.868 -0.077 0.000 1.157 236 T HN -0.171 nan 8.240 nan 0.000 0.550 237 K N -1.011 119.359 120.400 -0.050 0.000 2.468 237 K HA 0.555 4.875 4.320 0.001 0.000 0.252 237 K C 0.404 176.984 176.600 -0.033 0.000 0.932 237 K CA -0.098 56.163 56.287 -0.043 0.000 0.794 237 K CB 1.445 33.923 32.500 -0.036 0.000 1.241 237 K HN 1.121 nan 8.250 nan 0.000 0.428 238 G N 2.649 111.431 108.800 -0.031 0.000 2.211 238 G HA2 -0.172 3.789 3.960 0.001 0.000 0.201 238 G HA3 -0.172 3.789 3.960 0.001 0.000 0.201 238 G C -0.103 174.784 174.900 -0.023 0.000 0.997 238 G CA -0.427 44.659 45.100 -0.025 0.000 0.652 238 G HN 0.483 nan 8.290 nan 0.000 0.500 239 I N 1.992 122.549 120.570 -0.021 0.000 2.371 239 I HA 0.274 4.444 4.170 0.001 0.000 0.290 239 I C 0.533 176.637 176.117 -0.022 0.000 1.028 239 I CA -0.465 60.827 61.300 -0.012 0.000 1.345 239 I CB 1.066 39.066 38.000 0.001 0.000 1.407 239 I HN -0.020 nan 8.210 nan 0.000 0.501 240 D N 5.333 125.721 120.400 -0.021 0.000 2.366 240 D HA 0.231 4.871 4.640 0.001 0.000 0.205 240 D C 0.363 176.655 176.300 -0.013 0.000 1.022 240 D CA 0.484 54.472 54.000 -0.019 0.000 0.868 240 D CB 0.910 41.696 40.800 -0.024 0.000 0.953 240 D HN 0.578 nan 8.370 nan 0.000 0.514 241 A N 0.530 123.346 122.820 -0.006 0.000 2.566 241 A HA 0.623 4.943 4.320 0.001 0.000 0.297 241 A C -1.479 176.121 177.584 0.026 0.000 1.059 241 A CA -0.581 51.461 52.037 0.009 0.000 0.691 241 A CB 1.262 20.269 19.000 0.013 0.000 1.282 241 A HN 0.012 nan 8.150 nan 0.000 0.401 242 I N 3.071 123.657 120.570 0.027 0.000 2.447 242 I HA 0.367 4.537 4.170 0.001 0.000 0.287 242 I C -0.884 175.266 176.117 0.055 0.000 1.023 242 I CA -0.673 60.652 61.300 0.041 0.000 1.083 242 I CB 1.752 39.750 38.000 -0.003 0.000 1.245 242 I HN 0.411 nan 8.210 nan 0.000 0.434 243 I N 5.148 125.768 120.570 0.084 0.000 2.331 243 I HA 0.327 4.497 4.170 0.001 0.000 0.292 243 I C 0.545 176.714 176.117 0.086 0.000 0.998 243 I CA -0.141 61.213 61.300 0.090 0.000 1.267 243 I CB 1.103 39.167 38.000 0.107 0.000 1.386 243 I HN 0.589 nan 8.210 nan 0.000 0.476 244 S N 4.049 119.789 115.700 0.066 0.000 2.607 244 S HA 0.997 5.467 4.470 0.001 0.000 0.303 244 S C -0.119 174.510 174.600 0.048 0.000 1.086 244 S CA -0.320 57.907 58.200 0.044 0.000 0.995 244 S CB 2.712 65.912 63.200 0.001 0.000 1.084 244 S HN 0.898 nan 8.310 nan 0.000 0.507 245 G N -0.222 108.581 108.800 0.005 0.000 2.827 245 G HA2 0.496 4.457 3.960 0.001 0.000 0.202 245 G HA3 0.496 4.457 3.960 0.001 0.000 0.202 245 G C 0.023 174.917 174.900 -0.011 0.000 1.185 245 G CA 0.670 45.762 45.100 -0.013 0.000 0.920 245 G HN 1.450 nan 8.290 nan 0.000 0.550 246 H N -1.385 117.546 119.070 -0.232 0.000 4.923 246 H HA -0.256 4.301 4.556 0.000 0.000 0.073 246 H C 1.848 177.249 175.328 0.121 0.000 0.574 246 H CA 2.922 58.913 56.048 -0.095 0.000 1.046 246 H CB -1.142 28.506 29.762 -0.190 0.000 0.465 246 H HN 0.421 nan 8.280 nan 0.000 0.757 247 Q N -0.153 119.662 119.800 0.026 0.000 2.378 247 Q HA 0.025 4.365 4.340 0.001 0.000 0.205 247 Q C 0.171 176.210 176.000 0.064 0.000 0.954 247 Q CA 0.846 56.624 55.803 -0.042 0.000 0.901 247 Q CB 0.177 28.941 28.738 0.044 0.000 0.981 247 Q HN 0.792 nan 8.270 nan 0.000 0.483 248 H N -2.600 116.454 119.070 -0.025 0.000 2.958 248 H HA -0.160 4.396 4.556 0.001 0.000 0.274 248 H C 0.513 175.820 175.328 -0.036 0.000 1.184 248 H CA -0.303 55.730 56.048 -0.025 0.000 1.143 248 H CB -1.449 28.269 29.762 -0.074 0.000 1.297 248 H HN 0.418 nan 8.280 nan 0.000 0.356 249 G N 0.154 109.013 108.800 0.097 0.000 2.583 249 G HA2 0.647 4.607 3.960 0.001 0.000 0.280 249 G HA3 0.647 4.607 3.960 0.001 0.000 0.280 249 G C -0.166 174.746 174.900 0.019 0.000 1.376 249 G CA -0.814 44.322 45.100 0.060 0.000 1.043 249 G HN 0.095 nan 8.290 nan 0.000 0.538 250 L N -0.395 120.845 121.223 0.028 0.000 2.346 250 L HA 0.646 4.987 4.340 0.001 0.000 0.276 250 L C -1.376 175.579 176.870 0.140 0.000 1.006 250 L CA -0.611 54.203 54.840 -0.042 0.000 0.817 250 L CB 2.089 44.046 42.059 -0.170 0.000 1.272 250 L HN 0.452 nan 8.230 nan 0.000 0.421 251 F N 4.827 124.754 119.950 -0.037 0.000 2.604 251 F HA 0.564 5.092 4.527 0.001 0.000 0.316 251 F C -2.493 173.300 175.800 -0.013 0.000 1.136 251 F CA -1.538 56.455 58.000 -0.013 0.000 0.989 251 F CB 2.350 41.311 39.000 -0.065 0.000 1.258 251 F HN 0.198 nan 8.300 nan 0.000 0.451 252 P HA 0.337 nan 4.420 nan 0.000 0.272 252 P C -1.313 175.700 177.300 -0.479 0.000 1.230 252 P CA -0.109 62.227 63.100 -1.273 0.000 0.788 252 P CB 1.526 32.757 31.700 -0.782 0.000 0.949 253 S N -1.206 114.323 115.700 -0.285 0.000 2.565 253 S HA 0.554 5.024 4.470 0.001 0.000 0.269 253 S C 0.807 175.437 174.600 0.049 0.000 1.153 253 S CA -0.215 57.967 58.200 -0.030 0.000 0.835 253 S CB 1.022 64.257 63.200 0.058 0.000 1.122 253 S HN 0.397 nan 8.310 nan 0.000 0.462 254 A N 0.746 123.567 122.820 0.001 0.000 2.024 254 A HA -0.059 4.262 4.320 0.001 0.000 0.220 254 A C 1.862 179.417 177.584 -0.048 0.000 1.164 254 A CA 2.190 54.221 52.037 -0.010 0.000 0.643 254 A CB -1.128 17.860 19.000 -0.020 0.000 0.806 254 A HN 0.988 nan 8.150 nan 0.000 0.451 255 E N -0.573 119.553 120.200 -0.122 0.000 2.209 255 E HA -0.198 4.153 4.350 0.001 0.000 0.196 255 E C 1.083 177.451 176.600 -0.387 0.000 0.993 255 E CA 1.492 57.717 56.400 -0.291 0.000 0.819 255 E CB -0.509 28.926 29.700 -0.441 0.000 0.745 255 E HN 0.759 nan 8.360 nan 0.000 0.477 256 Y N -0.345 119.895 120.300 -0.100 0.000 2.490 256 Y HA 0.388 4.938 4.550 0.000 0.000 0.281 256 Y C 0.785 176.628 175.900 -0.096 0.000 1.174 256 Y CA 0.223 58.200 58.100 -0.206 0.000 1.295 256 Y CB -0.241 38.124 38.460 -0.157 0.000 1.062 256 Y HN -0.003 nan 8.280 nan 0.000 0.522 257 A N 0.403 123.263 122.820 0.068 0.000 2.524 257 A HA 0.425 4.746 4.320 0.001 0.000 0.250 257 A C 1.597 179.209 177.584 0.047 0.000 1.078 257 A CA 0.819 52.901 52.037 0.075 0.000 0.761 257 A CB -0.745 18.279 19.000 0.040 0.000 1.012 257 A HN 0.852 nan 8.150 nan 0.000 0.500 258 G N 1.248 110.099 108.800 0.085 0.000 2.195 258 G HA2 -0.186 3.775 3.960 0.001 0.000 0.246 258 G HA3 -0.186 3.775 3.960 0.001 0.000 0.246 258 G C 0.230 175.179 174.900 0.081 0.000 0.984 258 G CA 0.065 45.205 45.100 0.067 0.000 0.633 258 G HN 1.432 nan 8.290 nan 0.000 0.525 259 V N 2.078 122.050 119.914 0.097 0.000 2.488 259 V HA 0.615 4.735 4.120 0.001 0.000 0.277 259 V C 1.250 177.549 176.094 0.343 0.000 1.046 259 V CA -0.238 62.142 62.300 0.134 0.000 0.986 259 V CB 0.982 32.759 31.823 -0.076 0.000 0.989 259 V HN 1.242 nan 8.190 nan 0.000 0.475 260 A N 4.966 127.958 122.820 0.288 0.000 2.567 260 A HA 0.322 4.642 4.320 0.001 0.000 0.240 260 A C 1.068 178.913 177.584 0.436 0.000 1.053 260 A CA 0.286 52.500 52.037 0.295 0.000 0.755 260 A CB -0.001 19.130 19.000 0.218 0.000 0.978 260 A HN 1.036 nan 8.150 nan 0.000 0.507 261 Q N -0.890 119.072 119.800 0.270 0.000 2.511 261 Q HA -0.183 4.157 4.340 0.001 0.000 0.151 261 Q C -0.547 175.462 176.000 0.015 0.000 0.589 261 Q CA 1.797 57.660 55.803 0.101 0.000 1.260 261 Q CB -1.983 26.768 28.738 0.022 0.000 1.087 261 Q HN 0.729 nan 8.270 nan 0.000 1.060 262 F N 1.446 121.503 119.950 0.177 0.000 2.394 262 F HA 0.506 5.034 4.527 0.000 0.000 0.340 262 F C 1.055 176.951 175.800 0.159 0.000 1.105 262 F CA -0.552 57.568 58.000 0.200 0.000 1.124 262 F CB 0.909 40.081 39.000 0.287 0.000 1.145 262 F HN -0.154 nan 8.300 nan 0.000 0.505 263 N N 2.591 121.471 118.700 0.301 0.000 2.573 263 N HA 0.200 4.940 4.740 0.001 0.000 0.262 263 N C 0.262 175.879 175.510 0.179 0.000 1.029 263 N CA -0.160 53.008 53.050 0.198 0.000 0.882 263 N CB 1.569 40.126 38.487 0.116 0.000 1.204 263 N HN 0.386 nan 8.380 nan 0.000 0.519 264 V N 2.946 122.949 119.914 0.148 0.000 2.358 264 V HA -0.159 3.961 4.120 0.001 0.000 0.246 264 V C 2.255 178.344 176.094 -0.008 0.000 1.047 264 V CA 1.781 64.103 62.300 0.037 0.000 1.035 264 V CB -0.457 31.390 31.823 0.039 0.000 0.658 264 V HN 0.701 nan 8.190 nan 0.000 0.452 265 E N 0.497 120.712 120.200 0.025 0.000 2.085 265 E HA -0.248 4.103 4.350 0.001 0.000 0.194 265 E C 2.090 178.698 176.600 0.014 0.000 0.994 265 E CA 1.448 57.857 56.400 0.015 0.000 0.801 265 E CB -0.015 29.700 29.700 0.025 0.000 0.743 265 E HN 0.575 nan 8.360 nan 0.000 0.453 266 K N -0.951 119.468 120.400 0.031 0.000 2.400 266 K HA 0.100 4.421 4.320 0.001 0.000 0.194 266 K C 0.720 177.345 176.600 0.042 0.000 1.033 266 K CA 0.464 56.772 56.287 0.035 0.000 1.021 266 K CB 0.588 33.112 32.500 0.041 0.000 0.808 266 K HN 0.276 nan 8.250 nan 0.000 0.505 267 G N 3.079 111.900 108.800 0.035 0.000 2.314 267 G HA2 -0.258 3.702 3.960 0.001 0.000 0.292 267 G HA3 -0.258 3.702 3.960 0.001 0.000 0.292 267 G C -0.003 175.033 174.900 0.226 0.000 1.059 267 G CA 0.676 45.813 45.100 0.061 0.000 0.982 267 G HN 0.387 nan 8.290 nan 0.000 0.505 268 T N -2.148 112.538 114.554 0.219 0.000 2.907 268 T HA 0.796 5.147 4.350 0.001 0.000 0.292 268 T C -0.215 174.502 174.700 0.028 0.000 1.043 268 T CA -1.080 61.092 62.100 0.120 0.000 1.003 268 T CB 2.723 71.617 68.868 0.042 0.000 1.084 268 T HN 0.649 nan 8.240 nan 0.000 0.483 269 I N 2.324 122.791 120.570 -0.171 0.000 2.447 269 I HA 0.407 4.577 4.170 0.001 0.000 0.287 269 I C 0.212 176.126 176.117 -0.339 0.000 1.023 269 I CA -0.847 60.188 61.300 -0.442 0.000 1.083 269 I CB 1.651 39.227 38.000 -0.708 0.000 1.245 269 I HN 0.908 nan 8.210 nan 0.000 0.434 270 N N 4.843 123.358 118.700 -0.308 0.000 2.721 270 N HA -0.215 4.525 4.740 0.001 0.000 0.249 270 N C 0.832 176.258 175.510 -0.140 0.000 1.072 270 N CA 1.442 54.359 53.050 -0.222 0.000 0.710 270 N CB -0.696 37.615 38.487 -0.293 0.000 0.993 270 N HN 1.162 nan 8.380 nan 0.000 0.547 271 G N -1.827 106.915 108.800 -0.097 0.000 2.179 271 G HA2 -0.298 3.663 3.960 0.001 0.000 0.260 271 G HA3 -0.298 3.663 3.960 0.001 0.000 0.260 271 G C 0.186 175.058 174.900 -0.047 0.000 0.977 271 G CA 0.407 45.476 45.100 -0.052 0.000 0.641 271 G HN 0.547 nan 8.290 nan 0.000 0.533 272 I N 2.868 123.394 120.570 -0.073 0.000 2.359 272 I HA 0.345 4.516 4.170 0.001 0.000 0.294 272 I C -1.884 174.216 176.117 -0.029 0.000 0.987 272 I CA -2.633 58.634 61.300 -0.055 0.000 1.225 272 I CB 1.957 39.905 38.000 -0.086 0.000 1.366 272 I HN -0.129 nan 8.210 nan 0.000 0.466 273 P HA 0.139 nan 4.420 nan 0.000 0.271 273 P C -0.880 176.450 177.300 0.049 0.000 1.216 273 P CA -0.022 63.108 63.100 0.049 0.000 0.771 273 P CB 1.241 32.971 31.700 0.049 0.000 0.864 274 V N 3.937 123.920 119.914 0.116 0.000 2.760 274 V HA 0.496 4.616 4.120 0.001 0.000 0.309 274 V C 0.579 176.828 176.094 0.258 0.000 1.077 274 V CA -0.699 61.657 62.300 0.094 0.000 0.910 274 V CB 2.157 33.914 31.823 -0.109 0.000 1.008 274 V HN 0.567 nan 8.190 nan 0.000 0.424 278 S N 0.665 116.347 115.700 -0.031 0.000 3.762 278 S HA -0.100 4.370 4.470 0.001 0.000 0.627 278 S C 0.127 174.717 174.600 -0.017 0.000 2.389 278 S CA 1.542 59.729 58.200 -0.022 0.000 3.978 278 S CB -1.328 61.908 63.200 0.059 0.000 0.234 278 S HN 1.682 nan 8.310 nan 0.000 0.960 279 S N -1.405 114.271 115.700 -0.039 0.000 2.607 279 S HA 0.615 5.086 4.470 0.001 0.000 0.273 279 S C -0.745 173.951 174.600 0.159 0.000 1.148 279 S CA 0.432 58.562 58.200 -0.117 0.000 0.833 279 S CB 0.937 63.727 63.200 -0.684 0.000 1.130 279 S HN 1.707 nan 8.310 nan 0.000 0.470 280 W N 0.379 121.653 121.300 -0.042 0.000 3.520 280 W HA -0.138 4.522 4.660 0.001 0.000 0.305 280 W C 1.423 178.014 176.519 0.121 0.000 1.150 280 W CA 1.573 58.921 57.345 0.005 0.000 0.656 280 W CB -2.049 27.312 29.460 -0.166 0.000 2.198 280 W HN 2.340 nan 8.180 nan 0.000 1.417 281 G N -1.193 107.790 108.800 0.305 0.000 2.136 281 G HA2 -0.410 3.551 3.960 0.001 0.000 0.242 281 G HA3 -0.410 3.551 3.960 0.001 0.000 0.242 281 G C 1.258 176.302 174.900 0.239 0.000 0.989 281 G CA 0.591 45.838 45.100 0.246 0.000 0.682 281 G HN 0.413 nan 8.290 nan 0.000 0.522 282 K N -1.433 119.132 120.400 0.276 0.000 2.283 282 K HA 0.147 4.467 4.320 0.001 0.000 0.202 282 K C 0.429 177.095 176.600 0.111 0.000 1.048 282 K CA 0.872 57.296 56.287 0.229 0.000 0.948 282 K CB 0.121 32.795 32.500 0.291 0.000 0.742 282 K HN 0.572 nan 8.250 nan 0.000 0.458 283 Y N -0.897 119.456 120.300 0.087 0.000 2.562 283 Y HA 0.344 4.894 4.550 0.000 0.000 0.345 283 Y C -0.992 174.943 175.900 0.059 0.000 1.045 283 Y CA -1.450 56.689 58.100 0.066 0.000 1.028 283 Y CB 1.609 40.102 38.460 0.056 0.000 1.297 283 Y HN -0.231 nan 8.280 nan 0.000 0.463 284 L N 1.678 123.009 121.223 0.181 0.000 2.317 284 L HA 0.826 5.166 4.340 0.001 0.000 0.281 284 L C 0.041 176.955 176.870 0.073 0.000 1.024 284 L CA -0.116 54.779 54.840 0.092 0.000 0.810 284 L CB 1.383 43.448 42.059 0.011 0.000 1.240 284 L HN 0.712 nan 8.230 nan 0.000 0.427 285 G N 3.913 112.743 108.800 0.050 0.000 2.395 285 G HA2 0.554 4.515 3.960 0.001 0.000 0.283 285 G HA3 0.554 4.515 3.960 0.001 0.000 0.283 285 G C -1.384 173.491 174.900 -0.041 0.000 1.178 285 G CA -0.348 44.771 45.100 0.033 0.000 0.837 285 G HN 0.538 nan 8.290 nan 0.000 0.518 286 V N 3.413 123.302 119.914 -0.041 0.000 2.524 286 V HA 0.365 4.485 4.120 0.001 0.000 0.297 286 V C -0.326 175.767 176.094 -0.002 0.000 1.035 286 V CA -0.491 61.760 62.300 -0.082 0.000 0.867 286 V CB 1.437 33.153 31.823 -0.179 0.000 1.004 286 V HN 0.660 nan 8.190 nan 0.000 0.426 287 I N 3.823 124.401 120.570 0.012 0.000 2.378 287 I HA 0.479 4.649 4.170 0.001 0.000 0.291 287 I C -0.727 175.427 176.117 0.062 0.000 0.992 287 I CA -0.394 60.931 61.300 0.042 0.000 1.154 287 I CB 1.915 39.940 38.000 0.041 0.000 1.315 287 I HN 0.529 nan 8.210 nan 0.000 0.448 288 D N 7.975 128.434 120.400 0.098 0.000 2.256 288 D HA 0.503 5.143 4.640 0.001 0.000 0.240 288 D C -0.602 175.774 176.300 0.128 0.000 1.062 288 D CA -0.241 53.865 54.000 0.178 0.000 0.832 288 D CB 2.544 43.489 40.800 0.242 0.000 1.135 288 D HN 0.245 nan 8.370 nan 0.000 0.484 289 L N 2.300 123.614 121.223 0.151 0.000 2.341 289 L HA 0.370 4.710 4.340 0.001 0.000 0.278 289 L C 0.084 177.033 176.870 0.131 0.000 1.005 289 L CA -0.921 53.977 54.840 0.097 0.000 0.818 289 L CB 1.675 43.761 42.059 0.045 0.000 1.259 289 L HN -0.048 nan 8.230 nan 0.000 0.418 290 K N 5.274 125.717 120.400 0.073 0.000 2.316 290 K HA 0.532 4.853 4.320 0.001 0.000 0.267 290 K C -0.756 175.901 176.600 0.096 0.000 1.025 290 K CA -0.328 56.002 56.287 0.072 0.000 0.896 290 K CB 1.635 34.147 32.500 0.020 0.000 1.124 290 K HN 0.493 nan 8.250 nan 0.000 0.451 291 L N 2.152 123.451 121.223 0.127 0.000 2.307 291 L HA 0.411 4.751 4.340 0.001 0.000 0.282 291 L C 0.479 177.573 176.870 0.374 0.000 1.051 291 L CA -0.531 54.442 54.840 0.222 0.000 0.804 291 L CB 0.995 43.111 42.059 0.094 0.000 1.197 291 L HN 0.587 nan 8.230 nan 0.000 0.431 292 E N 3.189 123.625 120.200 0.394 0.000 2.275 292 E HA 0.347 4.697 4.350 0.001 0.000 0.270 292 E C -1.444 175.134 176.600 -0.036 0.000 0.882 292 E CA -0.990 55.535 56.400 0.208 0.000 0.758 292 E CB 2.301 32.052 29.700 0.086 0.000 1.195 292 E HN 0.473 nan 8.360 nan 0.000 0.419 293 K N 2.814 122.944 120.400 -0.449 0.000 2.211 293 K HA 0.634 4.954 4.320 0.001 0.000 0.275 293 K C -1.507 174.840 176.600 -0.421 0.000 1.024 293 K CA -0.419 55.352 56.287 -0.860 0.000 0.887 293 K CB 1.509 33.055 32.500 -1.591 0.000 1.084 293 K HN 0.524 nan 8.250 nan 0.000 0.463 294 A N 4.267 126.897 122.820 -0.316 0.000 2.353 294 A HA 0.412 4.733 4.320 0.001 0.000 0.299 294 A C -0.977 176.502 177.584 -0.175 0.000 1.089 294 A CA -0.514 51.408 52.037 -0.191 0.000 0.736 294 A CB 0.689 19.619 19.000 -0.117 0.000 1.195 294 A HN 0.924 nan 8.150 nan 0.000 0.447 295 D N 1.718 122.029 120.400 -0.148 0.000 2.716 295 D HA -0.158 4.482 4.640 0.001 0.000 0.239 295 D C 1.234 177.460 176.300 -0.123 0.000 1.125 295 D CA 2.863 56.796 54.000 -0.112 0.000 0.681 295 D CB -1.197 39.556 40.800 -0.080 0.000 1.070 295 D HN 2.034 nan 8.370 nan 0.000 0.432 296 G N -0.868 107.831 108.800 -0.169 0.000 2.196 296 G HA2 -0.291 3.669 3.960 0.001 0.000 0.268 296 G HA3 -0.291 3.669 3.960 0.001 0.000 0.268 296 G C 0.297 175.097 174.900 -0.167 0.000 0.975 296 G CA 1.216 46.222 45.100 -0.155 0.000 0.648 296 G HN 1.427 nan 8.290 nan 0.000 0.538 297 S N -0.776 114.804 115.700 -0.200 0.000 2.500 297 S HA 0.685 5.155 4.470 0.001 0.000 0.301 297 S C -0.396 174.085 174.600 -0.199 0.000 1.092 297 S CA -0.725 57.397 58.200 -0.130 0.000 1.030 297 S CB 1.300 64.475 63.200 -0.041 0.000 1.031 297 S HN 0.448 nan 8.310 nan 0.000 0.483 298 W N 3.033 124.326 121.300 -0.011 0.000 2.313 298 W HA 0.581 5.241 4.660 0.001 0.000 0.328 298 W C 0.576 177.087 176.519 -0.013 0.000 1.197 298 W CA -0.430 56.909 57.345 -0.010 0.000 1.235 298 W CB 1.119 30.573 29.460 -0.011 0.000 1.158 298 W HN 0.827 nan 8.180 nan 0.000 0.578 299 K N -0.171 120.380 120.400 0.252 0.000 2.480 299 K HA 0.748 5.068 4.320 0.001 0.000 0.258 299 K C -1.600 175.089 176.600 0.148 0.000 0.990 299 K CA -1.079 55.294 56.287 0.144 0.000 0.857 299 K CB 1.539 34.082 32.500 0.071 0.000 1.384 299 K HN 0.170 nan 8.250 nan 0.000 0.446 300 V N 2.214 122.181 119.914 0.089 0.000 2.353 300 V HA 0.193 4.314 4.120 0.001 0.000 0.264 300 V C 1.049 177.175 176.094 0.054 0.000 1.049 300 V CA 0.006 62.348 62.300 0.070 0.000 0.896 300 V CB 0.257 32.104 31.823 0.040 0.000 1.025 300 V HN 1.013 nan 8.190 nan 0.000 0.475 301 A N 3.723 126.580 122.820 0.062 0.000 1.930 301 A HA 0.082 4.402 4.320 0.001 0.000 0.215 301 A C 0.825 178.425 177.584 0.027 0.000 1.176 301 A CA 1.139 53.201 52.037 0.043 0.000 0.632 301 A CB -0.010 19.019 19.000 0.048 0.000 0.819 301 A HN 0.740 nan 8.150 nan 0.000 0.445 302 D N -2.364 118.052 120.400 0.027 0.000 2.623 302 D HA 0.535 5.176 4.640 0.001 0.000 0.241 302 D C -1.117 175.194 176.300 0.019 0.000 1.241 302 D CA 0.460 54.469 54.000 0.015 0.000 0.788 302 D CB 1.743 42.544 40.800 0.001 0.000 1.413 302 D HN 0.270 nan 8.370 nan 0.000 0.429 303 S N 0.770 116.480 115.700 0.017 0.000 2.596 303 S HA 0.776 5.247 4.470 0.001 0.000 0.270 303 S C -1.333 173.285 174.600 0.029 0.000 1.155 303 S CA -0.967 57.249 58.200 0.028 0.000 0.827 303 S CB 2.261 65.478 63.200 0.027 0.000 1.130 303 S HN 0.519 nan 8.310 nan 0.000 0.467 304 K N 0.069 120.493 120.400 0.041 0.000 2.543 304 K HA 0.591 4.911 4.320 0.001 0.000 0.255 304 K C -0.844 175.789 176.600 0.055 0.000 0.934 304 K CA -0.544 55.770 56.287 0.044 0.000 0.810 304 K CB 1.814 34.336 32.500 0.037 0.000 1.315 304 K HN 1.064 nan 8.250 nan 0.000 0.433 305 G N 1.388 110.224 108.800 0.060 0.000 2.416 305 G HA2 0.566 4.527 3.960 0.001 0.000 0.324 305 G HA3 0.566 4.527 3.960 0.001 0.000 0.324 305 G C -1.028 173.895 174.900 0.038 0.000 1.194 305 G CA -0.485 44.657 45.100 0.069 0.000 0.922 305 G HN 0.592 nan 8.290 nan 0.000 0.467 306 S N 0.740 116.463 115.700 0.037 0.000 2.607 306 S HA 0.792 5.262 4.470 0.001 0.000 0.273 306 S C -0.586 174.039 174.600 0.043 0.000 1.148 306 S CA -0.905 57.311 58.200 0.027 0.000 0.833 306 S CB 1.635 64.861 63.200 0.043 0.000 1.130 306 S HN 1.206 nan 8.310 nan 0.000 0.470 307 I N -1.629 118.982 120.570 0.068 0.000 2.785 307 I HA 0.818 4.989 4.170 0.001 0.000 0.302 307 I C -0.817 175.437 176.117 0.228 0.000 1.069 307 I CA -0.758 60.627 61.300 0.142 0.000 1.045 307 I CB 2.111 40.183 38.000 0.121 0.000 1.236 307 I HN 0.877 nan 8.210 nan 0.000 0.429 308 E N 3.270 123.621 120.200 0.252 0.000 2.234 308 E HA 0.432 4.782 4.350 0.001 0.000 0.266 308 E C -0.940 175.651 176.600 -0.016 0.000 0.877 308 E CA -0.699 55.794 56.400 0.155 0.000 0.758 308 E CB 1.915 31.696 29.700 0.135 0.000 1.170 308 E HN 0.844 nan 8.360 nan 0.000 0.415 309 S N 3.908 119.420 115.700 -0.313 0.000 2.580 309 S HA 0.150 4.620 4.470 0.001 0.000 0.274 309 S C 1.503 175.912 174.600 -0.319 0.000 1.329 309 S CA -0.570 57.164 58.200 -0.777 0.000 1.036 309 S CB 0.637 63.390 63.200 -0.744 0.000 0.919 309 S HN 0.656 nan 8.310 nan 0.000 0.515 310 I N -0.268 120.140 120.570 -0.270 0.000 2.546 310 I HA 0.195 4.365 4.170 0.001 0.000 0.255 310 I C 1.177 177.233 176.117 -0.102 0.000 1.163 310 I CA 0.240 61.472 61.300 -0.113 0.000 1.457 310 I CB -0.840 37.132 38.000 -0.047 0.000 1.092 310 I HN 0.654 nan 8.210 nan 0.000 0.434 311 A N 1.935 124.672 122.820 -0.138 0.000 2.522 311 A HA 0.404 4.725 4.320 0.001 0.000 0.256 311 A C 1.516 179.056 177.584 -0.072 0.000 1.086 311 A CA 0.618 52.602 52.037 -0.089 0.000 0.763 311 A CB -0.755 18.196 19.000 -0.082 0.000 1.024 311 A HN 1.011 nan 8.150 nan 0.000 0.502 312 G N 2.322 111.095 108.800 -0.045 0.000 2.234 312 G HA2 -0.277 3.684 3.960 0.001 0.000 0.260 312 G HA3 -0.277 3.684 3.960 0.001 0.000 0.260 312 G C 0.670 175.553 174.900 -0.028 0.000 0.987 312 G CA 0.646 45.727 45.100 -0.032 0.000 0.625 312 G HN 0.737 nan 8.290 nan 0.000 0.532 313 N N -0.739 117.940 118.700 -0.034 0.000 2.257 313 N HA 0.263 5.004 4.740 0.001 0.000 0.200 313 N C 0.011 175.509 175.510 -0.021 0.000 1.163 313 N CA 0.919 53.954 53.050 -0.024 0.000 0.891 313 N CB 1.525 40.001 38.487 -0.018 0.000 1.067 313 N HN 0.351 nan 8.380 nan 0.000 0.497 314 V N 1.054 120.953 119.914 -0.025 0.000 2.638 314 V HA 0.341 4.461 4.120 0.001 0.000 0.306 314 V C 0.619 176.698 176.094 -0.025 0.000 1.052 314 V CA -0.485 61.802 62.300 -0.021 0.000 0.885 314 V CB 1.950 33.763 31.823 -0.017 0.000 0.999 314 V HN 0.236 nan 8.190 nan 0.000 0.424 315 T N -1.452 113.089 114.554 -0.023 0.000 3.058 315 T HA 0.314 4.664 4.350 0.001 0.000 0.278 315 T C 0.390 175.074 174.700 -0.026 0.000 0.974 315 T CA 0.445 62.530 62.100 -0.025 0.000 0.893 315 T CB 0.269 69.124 68.868 -0.022 0.000 1.138 315 T HN 0.847 nan 8.240 nan 0.000 0.529 316 S N 0.105 115.790 115.700 -0.024 0.000 2.671 316 S HA 0.700 5.170 4.470 0.001 0.000 0.277 316 S C -1.102 173.483 174.600 -0.025 0.000 1.165 316 S CA -1.259 56.925 58.200 -0.026 0.000 0.822 316 S CB 1.791 64.978 63.200 -0.021 0.000 1.150 316 S HN 0.303 nan 8.310 nan 0.000 0.479 317 R N 1.264 121.747 120.500 -0.029 0.000 2.441 317 R HA 0.333 4.674 4.340 0.001 0.000 0.284 317 R C 0.066 176.355 176.300 -0.020 0.000 1.070 317 R CA -0.514 55.569 56.100 -0.029 0.000 1.047 317 R CB 0.502 30.777 30.300 -0.042 0.000 1.016 317 R HN 0.694 nan 8.270 nan 0.000 0.477 318 N N 2.284 120.977 118.700 -0.012 0.000 2.475 318 N HA -0.100 4.640 4.740 0.001 0.000 0.267 318 N C 0.660 176.165 175.510 -0.008 0.000 1.169 318 N CA 0.306 53.353 53.050 -0.005 0.000 0.947 318 N CB 1.073 39.563 38.487 0.005 0.000 1.061 318 N HN 0.674 nan 8.380 nan 0.000 0.466 319 E N 2.541 122.736 120.200 -0.007 0.000 2.077 319 E HA -0.175 4.175 4.350 0.001 0.000 0.193 319 E C 0.875 177.474 176.600 -0.002 0.000 0.989 319 E CA 1.475 57.870 56.400 -0.008 0.000 0.800 319 E CB 0.194 29.890 29.700 -0.006 0.000 0.746 319 E HN 0.670 nan 8.360 nan 0.000 0.452 320 T N 0.291 114.847 114.554 0.004 0.000 2.746 320 T HA -0.118 4.232 4.350 0.001 0.000 0.267 320 T C 1.885 176.595 174.700 0.016 0.000 1.039 320 T CA 1.231 63.338 62.100 0.012 0.000 1.142 320 T CB -0.115 68.763 68.868 0.017 0.000 0.866 320 T HN 0.029 nan 8.240 nan 0.000 0.444 321 V N 1.550 121.473 119.914 0.016 0.000 2.261 321 V HA -0.187 3.933 4.120 0.001 0.000 0.246 321 V C 2.800 178.892 176.094 -0.003 0.000 1.047 321 V CA 2.081 64.391 62.300 0.016 0.000 1.015 321 V CB -1.216 30.617 31.823 0.018 0.000 0.642 321 V HN 0.504 nan 8.190 nan 0.000 0.446 322 T N 0.451 114.993 114.554 -0.020 0.000 2.684 322 T HA -0.190 4.161 4.350 0.001 0.000 0.267 322 T C 1.844 176.531 174.700 -0.021 0.000 1.036 322 T CA 1.787 63.864 62.100 -0.039 0.000 1.148 322 T CB -0.423 68.418 68.868 -0.045 0.000 0.863 322 T HN 0.402 nan 8.240 nan 0.000 0.436 323 N N 0.736 119.431 118.700 -0.009 0.000 2.166 323 N HA -0.061 4.680 4.740 0.001 0.000 0.186 323 N C 2.071 177.584 175.510 0.005 0.000 1.019 323 N CA 1.321 54.370 53.050 -0.002 0.000 0.856 323 N CB -0.760 37.727 38.487 0.001 0.000 0.993 323 N HN 0.377 nan 8.380 nan 0.000 0.426 324 T N 0.589 115.150 114.554 0.011 0.000 2.812 324 T HA -0.019 4.331 4.350 0.001 0.000 0.264 324 T C 1.781 176.495 174.700 0.023 0.000 1.042 324 T CA 0.543 62.656 62.100 0.021 0.000 1.140 324 T CB -0.044 68.844 68.868 0.033 0.000 0.870 324 T HN 0.093 nan 8.240 nan 0.000 0.445 325 I N 0.628 121.210 120.570 0.020 0.000 3.603 325 I HA 0.158 4.328 4.170 0.001 0.000 0.297 325 I C 2.290 178.425 176.117 0.030 0.000 1.269 325 I CA 0.291 61.608 61.300 0.029 0.000 1.361 325 I CB -0.344 37.675 38.000 0.031 0.000 1.063 325 I HN 0.159 nan 8.210 nan 0.000 0.448 326 Q N 0.167 119.977 119.800 0.015 0.000 2.062 326 Q HA -0.353 3.987 4.340 0.001 0.000 0.209 326 Q C 2.175 178.188 176.000 0.020 0.000 0.996 326 Q CA 2.451 58.271 55.803 0.028 0.000 0.859 326 Q CB -0.151 28.591 28.738 0.007 0.000 0.920 326 Q HN 0.472 nan 8.270 nan 0.000 0.415 327 Q N -0.335 119.459 119.800 -0.011 0.000 2.084 327 Q HA -0.120 4.220 4.340 0.001 0.000 0.202 327 Q C 1.905 177.842 176.000 -0.105 0.000 0.978 327 Q CA 2.460 58.234 55.803 -0.048 0.000 0.844 327 Q CB -0.557 28.161 28.738 -0.033 0.000 0.898 327 Q HN 0.469 nan 8.270 nan 0.000 0.426 328 T N -0.477 114.030 114.554 -0.078 0.000 2.746 328 T HA -0.182 4.169 4.350 0.001 0.000 0.267 328 T C 1.417 175.972 174.700 -0.241 0.000 1.039 328 T CA 1.541 63.542 62.100 -0.164 0.000 1.142 328 T CB -0.549 68.298 68.868 -0.034 0.000 0.866 328 T HN 0.552 nan 8.240 nan 0.000 0.444 329 H N 1.442 120.409 119.070 -0.171 0.000 2.319 329 H HA -0.046 4.511 4.556 0.001 0.000 0.299 329 H C 2.324 177.536 175.328 -0.192 0.000 1.092 329 H CA 1.816 57.784 56.048 -0.132 0.000 1.302 329 H CB -0.217 29.494 29.762 -0.085 0.000 1.373 329 H HN 0.386 nan 8.280 nan 0.000 0.497 330 Q N -0.416 119.204 119.800 -0.300 0.000 2.119 330 Q HA -0.122 4.218 4.340 0.001 0.000 0.201 330 Q C 1.954 177.741 176.000 -0.355 0.000 0.972 330 Q CA 1.181 56.785 55.803 -0.332 0.000 0.847 330 Q CB 0.061 28.692 28.738 -0.180 0.000 0.903 330 Q HN 0.540 nan 8.270 nan 0.000 0.433 331 N N -0.104 118.336 118.700 -0.432 0.000 2.188 331 N HA -0.099 4.642 4.740 0.001 0.000 0.184 331 N C 1.686 176.743 175.510 -0.756 0.000 1.018 331 N CA 1.464 54.153 53.050 -0.601 0.000 0.858 331 N CB -0.432 37.568 38.487 -0.812 0.000 0.989 331 N HN 0.167 nan 8.380 nan 0.000 0.426 332 T N 1.806 115.887 114.554 -0.790 0.000 2.777 332 T HA 0.031 4.381 4.350 0.001 0.000 0.266 332 T C 2.113 176.645 174.700 -0.279 0.000 1.040 332 T CA 0.541 62.316 62.100 -0.542 0.000 1.141 332 T CB -0.225 68.302 68.868 -0.569 0.000 0.868 332 T HN 0.131 nan 8.240 nan 0.000 0.444 333 L N 0.774 121.814 121.223 -0.306 0.000 2.042 333 L HA -0.158 4.182 4.340 0.001 0.000 0.210 333 L C 2.788 179.587 176.870 -0.119 0.000 1.076 333 L CA 1.629 56.363 54.840 -0.176 0.000 0.749 333 L CB -0.531 41.371 42.059 -0.263 0.000 0.893 333 L HN 0.363 nan 8.230 nan 0.000 0.432 334 E N -0.389 119.725 120.200 -0.144 0.000 2.077 334 E HA -0.292 4.058 4.350 0.001 0.000 0.193 334 E C 2.227 178.816 176.600 -0.017 0.000 0.989 334 E CA 1.395 57.747 56.400 -0.079 0.000 0.800 334 E CB -0.208 29.435 29.700 -0.094 0.000 0.746 334 E HN 0.462 nan 8.360 nan 0.000 0.452 335 Y N 0.727 120.941 120.300 -0.142 0.000 2.165 335 Y HA -0.205 4.345 4.550 -0.000 0.000 0.286 335 Y C 1.950 177.844 175.900 -0.010 0.000 1.155 335 Y CA 1.541 59.615 58.100 -0.043 0.000 1.164 335 Y CB -0.426 38.020 38.460 -0.023 0.000 0.978 335 Y HN -0.084 nan 8.280 nan 0.000 0.513 336 V N 0.622 120.373 119.914 -0.270 0.000 2.548 336 V HA -0.209 3.911 4.120 0.001 0.000 0.249 336 V C 2.300 178.297 176.094 -0.162 0.000 1.055 336 V CA 2.116 64.233 62.300 -0.304 0.000 1.065 336 V CB -0.508 31.244 31.823 -0.118 0.000 0.681 336 V HN 0.304 nan 8.190 nan 0.000 0.462 337 R N -0.365 120.080 120.500 -0.091 0.000 2.200 337 R HA 0.066 4.406 4.340 0.001 0.000 0.208 337 R C 0.692 176.965 176.300 -0.044 0.000 1.033 337 R CA 0.047 56.120 56.100 -0.044 0.000 1.000 337 R CB -0.051 30.236 30.300 -0.023 0.000 0.906 337 R HN 0.494 nan 8.270 nan 0.000 0.462 338 K N 0.000 120.367 120.400 -0.054 0.000 2.780 338 K HA 0.000 4.320 4.320 0.001 0.000 0.191 338 K CA 0.000 56.273 56.287 -0.023 0.000 0.838 338 K CB 0.000 32.478 32.500 -0.036 0.000 1.064 338 K HN 0.000 nan 8.250 nan 0.000 0.543