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 3p4e_1_A DATA FIRST_RESID 18 DATA SEQUENCE DAGNALVERI KGAVKRTRRP EVMGXXXXXX ALCELPTKYK HPVLVSGTDG DATA SEQUENCE VGTKLRLALD MKKHDTIGID LVAMCVNDLI VQGAEPLFFL DYYATGKLDV DATA SEQUENCE DTAAEVISGI ADGCLQAGCA LIGGETAEMP GMYEGEDYDV AGFCVGVVEK DATA SEQUENCE EEIIDGSKVQ VGDALIAVGS SGPHSNGYSL VRKILEVSKA DKNERLAGKT DATA SEQUENCE IGEHLLAPTK IYIKSGLKLI AEHDIHAISH ITGGGFWENI PRVLPEGTKA DATA SEQUENCE VIDGKSWEWP VIFQWLQEKG NVTTHEMYRT FNCGVGLIIA LPKDQANAAV DATA SEQUENCE ALLQAEGETA WVIGEIAAAN SNEAQVEIN 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 18 D HA 0.000 nan 4.640 nan 0.000 0.175 18 D C 0.000 176.287 176.300 -0.021 0.000 2.045 18 D CA 0.000 53.991 54.000 -0.015 0.000 0.868 18 D CB 0.000 40.793 40.800 -0.011 0.000 0.688 19 A N 1.184 123.991 122.820 -0.021 0.000 1.877 19 A HA 0.148 4.470 4.320 0.003 0.000 0.216 19 A C 2.150 179.707 177.584 -0.044 0.000 1.186 19 A CA 2.639 54.658 52.037 -0.031 0.000 0.620 19 A CB -1.136 17.849 19.000 -0.026 0.000 0.822 19 A HN 0.329 nan 8.150 nan 0.000 0.443 20 G N -0.824 107.952 108.800 -0.039 0.000 2.509 20 G HA2 -0.220 3.741 3.960 0.003 0.000 0.218 20 G HA3 -0.220 3.741 3.960 0.003 0.000 0.218 20 G C 1.351 176.225 174.900 -0.045 0.000 1.124 20 G CA 0.961 46.032 45.100 -0.048 0.000 0.776 20 G HN 0.669 nan 8.290 nan 0.000 0.547 21 N N 0.203 118.882 118.700 -0.036 0.000 2.251 21 N HA 0.016 4.758 4.740 0.003 0.000 0.181 21 N C 2.622 178.110 175.510 -0.037 0.000 1.019 21 N CA 0.659 53.690 53.050 -0.032 0.000 0.862 21 N CB -0.007 38.466 38.487 -0.024 0.000 0.992 21 N HN 0.231 nan 8.380 nan 0.000 0.429 22 A N 1.393 124.190 122.820 -0.039 0.000 1.908 22 A HA -0.162 4.159 4.320 0.003 0.000 0.218 22 A C 2.076 179.626 177.584 -0.056 0.000 1.181 22 A CA 1.088 53.099 52.037 -0.043 0.000 0.627 22 A CB -0.714 18.261 19.000 -0.041 0.000 0.818 22 A HN 0.374 nan 8.150 nan 0.000 0.445 23 L N -0.553 120.627 121.223 -0.071 0.000 2.072 23 L HA -0.037 4.305 4.340 0.003 0.000 0.205 23 L C 2.369 179.189 176.870 -0.084 0.000 1.079 23 L CA 1.699 56.481 54.840 -0.097 0.000 0.752 23 L CB -0.499 41.481 42.059 -0.133 0.000 0.906 23 L HN 0.121 nan 8.230 nan 0.000 0.436 24 V N -0.264 119.610 119.914 -0.067 0.000 2.343 24 V HA -0.263 3.859 4.120 0.003 0.000 0.247 24 V C 2.671 178.738 176.094 -0.045 0.000 1.051 24 V CA 1.910 64.178 62.300 -0.054 0.000 1.036 24 V CB -0.370 31.428 31.823 -0.041 0.000 0.654 24 V HN 0.518 nan 8.190 nan 0.000 0.451 25 E N 0.186 120.361 120.200 -0.042 0.000 2.072 25 E HA -0.216 4.136 4.350 0.003 0.000 0.191 25 E C 2.248 178.825 176.600 -0.039 0.000 0.985 25 E CA 1.208 57.587 56.400 -0.035 0.000 0.801 25 E CB -0.268 29.413 29.700 -0.030 0.000 0.750 25 E HN 0.425 nan 8.360 nan 0.000 0.452 26 R N 0.457 120.928 120.500 -0.048 0.000 2.120 26 R HA -0.057 4.285 4.340 0.003 0.000 0.234 26 R C 2.161 178.428 176.300 -0.054 0.000 1.123 26 R CA 1.692 57.761 56.100 -0.052 0.000 0.975 26 R CB -0.401 29.860 30.300 -0.064 0.000 0.866 26 R HN 0.494 nan 8.270 nan 0.000 0.446 27 I N -3.437 117.098 120.570 -0.059 0.000 3.941 27 I HA 0.158 4.330 4.170 0.003 0.000 0.321 27 I C 1.219 177.312 176.117 -0.039 0.000 1.284 27 I CA 0.199 61.465 61.300 -0.055 0.000 1.226 27 I CB -0.022 37.937 38.000 -0.068 0.000 1.045 27 I HN -0.042 nan 8.210 nan 0.000 0.420 28 K N 2.018 122.398 120.400 -0.034 0.000 2.152 28 K HA -0.061 4.261 4.320 0.003 0.000 0.206 28 K C 2.140 178.728 176.600 -0.021 0.000 1.048 28 K CA 1.589 57.861 56.287 -0.025 0.000 0.933 28 K CB -0.304 32.182 32.500 -0.023 0.000 0.721 28 K HN 0.600 nan 8.250 nan 0.000 0.447 29 G N 0.855 109.642 108.800 -0.023 0.000 2.421 29 G HA2 -0.277 3.685 3.960 0.003 0.000 0.216 29 G HA3 -0.277 3.685 3.960 0.003 0.000 0.216 29 G C 1.571 176.460 174.900 -0.019 0.000 1.171 29 G CA 0.944 46.032 45.100 -0.020 0.000 0.775 29 G HN 0.368 nan 8.290 nan 0.000 0.543 30 A N 0.123 122.928 122.820 -0.024 0.000 1.877 30 A HA 0.038 4.359 4.320 0.003 0.000 0.216 30 A C 2.633 180.207 177.584 -0.017 0.000 1.186 30 A CA 1.998 54.020 52.037 -0.025 0.000 0.620 30 A CB -0.785 18.195 19.000 -0.034 0.000 0.822 30 A HN 0.276 nan 8.150 nan 0.000 0.443 31 V N 0.359 120.266 119.914 -0.012 0.000 2.255 31 V HA -0.312 3.809 4.120 0.003 0.000 0.247 31 V C 2.570 178.666 176.094 0.003 0.000 1.051 31 V CA 2.529 64.829 62.300 0.001 0.000 1.018 31 V CB -0.725 31.099 31.823 0.002 0.000 0.641 31 V HN 0.733 nan 8.190 nan 0.000 0.445 32 K N -0.052 120.346 120.400 -0.003 0.000 2.103 32 K HA -0.204 4.118 4.320 0.003 0.000 0.207 32 K C 2.336 178.936 176.600 -0.001 0.000 1.048 32 K CA 1.448 57.734 56.287 -0.002 0.000 0.930 32 K CB -0.173 32.324 32.500 -0.006 0.000 0.716 32 K HN 0.332 nan 8.250 nan 0.000 0.444 33 R N -0.212 120.285 120.500 -0.005 0.000 2.127 33 R HA -0.109 4.232 4.340 0.003 0.000 0.238 33 R C 2.134 178.433 176.300 -0.001 0.000 1.134 33 R CA 1.910 58.007 56.100 -0.006 0.000 0.975 33 R CB -0.399 29.894 30.300 -0.013 0.000 0.865 33 R HN 0.470 nan 8.270 nan 0.000 0.447 34 T N -2.132 112.425 114.554 0.004 0.000 3.129 34 T HA 0.043 4.395 4.350 0.003 0.000 0.251 34 T C 0.905 175.621 174.700 0.027 0.000 1.117 34 T CA -0.247 61.861 62.100 0.012 0.000 1.034 34 T CB 0.059 68.938 68.868 0.018 0.000 0.968 34 T HN 0.048 nan 8.240 nan 0.000 0.526 35 R N 2.271 122.785 120.500 0.023 0.000 2.585 35 R HA 0.190 4.531 4.340 0.003 0.000 0.275 35 R C 0.367 176.687 176.300 0.033 0.000 1.018 35 R CA -0.104 56.013 56.100 0.029 0.000 1.072 35 R CB 0.426 30.736 30.300 0.017 0.000 0.953 35 R HN 0.591 nan 8.270 nan 0.000 0.419 36 R N 3.505 124.031 120.500 0.044 0.000 2.892 36 R HA 0.435 4.777 4.340 0.003 0.000 0.265 36 R C -2.253 174.072 176.300 0.042 0.000 1.025 36 R CA -2.044 54.083 56.100 0.046 0.000 0.982 36 R CB 0.935 31.272 30.300 0.061 0.000 1.185 36 R HN 0.310 nan 8.270 nan 0.000 0.484 37 P HA -0.077 nan 4.420 nan 0.000 0.222 37 P C 0.182 177.503 177.300 0.036 0.000 1.147 37 P CA 0.996 64.115 63.100 0.031 0.000 0.790 37 P CB 0.213 31.930 31.700 0.028 0.000 0.780 38 E N -0.863 119.367 120.200 0.051 0.000 2.268 38 E HA -0.035 4.316 4.350 0.003 0.000 0.195 38 E C 0.462 177.088 176.600 0.044 0.000 0.995 38 E CA 0.302 56.737 56.400 0.058 0.000 0.836 38 E CB -0.551 29.202 29.700 0.088 0.000 0.763 38 E HN 0.056 nan 8.360 nan 0.000 0.491 39 V N 1.973 121.910 119.914 0.037 0.000 2.585 39 V HA 0.029 4.151 4.120 0.003 0.000 0.296 39 V C 0.272 176.364 176.094 -0.002 0.000 1.035 39 V CA 0.475 62.781 62.300 0.010 0.000 1.084 39 V CB 0.586 32.416 31.823 0.012 0.000 0.953 39 V HN 0.187 nan 8.190 nan 0.000 0.483 40 M N 3.484 123.072 119.600 -0.019 0.000 2.508 40 M HA 0.664 5.145 4.480 0.003 0.000 0.327 40 M C 0.659 176.943 176.300 -0.027 0.000 1.160 40 M CA 0.053 55.342 55.300 -0.018 0.000 0.980 40 M CB 1.961 34.549 32.600 -0.020 0.000 1.693 40 M HN 0.940 nan 8.290 nan 0.000 0.452 49 L N 1.194 122.318 121.223 -0.165 0.000 2.329 49 L HA 0.840 5.181 4.340 0.003 0.000 0.279 49 L C -0.206 176.577 176.870 -0.144 0.000 1.014 49 L CA -0.780 53.973 54.840 -0.144 0.000 0.814 49 L CB 2.056 44.068 42.059 -0.080 0.000 1.257 49 L HN 0.705 nan 8.230 nan 0.000 0.424 50 C N 2.479 121.703 119.300 -0.126 0.000 2.752 50 C HA 0.364 4.826 4.460 0.003 0.000 0.360 50 C C -0.182 174.830 174.990 0.036 0.000 1.081 50 C CA -0.522 58.471 59.018 -0.042 0.000 1.272 50 C CB 1.563 29.273 27.740 -0.051 0.000 1.754 50 C HN 0.901 nan 8.230 nan 0.000 0.483 51 E N 2.536 122.766 120.200 0.051 0.000 2.345 51 E HA 0.389 4.741 4.350 0.003 0.000 0.259 51 E C -0.776 175.878 176.600 0.090 0.000 1.117 51 E CA -0.504 55.933 56.400 0.061 0.000 0.913 51 E CB 0.791 30.519 29.700 0.046 0.000 1.057 51 E HN 0.466 nan 8.360 nan 0.000 0.432 52 L N 2.642 123.913 121.223 0.080 0.000 2.397 52 L HA 0.192 4.534 4.340 0.003 0.000 0.271 52 L C -2.127 174.815 176.870 0.120 0.000 1.148 52 L CA -1.315 53.577 54.840 0.086 0.000 0.825 52 L CB -0.168 41.927 42.059 0.061 0.000 1.117 52 L HN 0.306 nan 8.230 nan 0.000 0.456 53 P HA 0.052 nan 4.420 nan 0.000 0.266 53 P C 0.642 178.063 177.300 0.202 0.000 1.195 53 P CA -0.134 63.090 63.100 0.207 0.000 0.768 53 P CB 0.374 32.261 31.700 0.311 0.000 0.838 54 T N 0.199 114.812 114.554 0.098 0.000 2.962 54 T HA -0.177 4.174 4.350 0.003 0.000 0.270 54 T C 1.273 175.977 174.700 0.007 0.000 1.088 54 T CA 1.005 63.136 62.100 0.052 0.000 1.127 54 T CB -0.575 68.306 68.868 0.021 0.000 0.883 54 T HN 0.512 nan 8.240 nan 0.000 0.493 55 K N -0.049 120.311 120.400 -0.066 0.000 2.365 55 K HA -0.013 4.309 4.320 0.003 0.000 0.199 55 K C -0.180 176.255 176.600 -0.276 0.000 1.045 55 K CA 0.218 56.379 56.287 -0.211 0.000 0.962 55 K CB -0.454 31.853 32.500 -0.322 0.000 0.759 55 K HN 0.376 nan 8.250 nan 0.000 0.469 56 Y N 2.017 122.305 120.300 -0.021 0.000 2.359 56 Y HA 0.123 4.674 4.550 0.002 0.000 0.334 56 Y C 1.116 176.975 175.900 -0.069 0.000 1.058 56 Y CA -0.559 57.524 58.100 -0.028 0.000 1.244 56 Y CB 1.277 39.733 38.460 -0.007 0.000 1.187 56 Y HN -0.127 nan 8.280 nan 0.000 0.510 57 K N 1.493 121.887 120.400 -0.010 0.000 2.128 57 K HA 0.030 4.351 4.320 0.003 0.000 0.202 57 K C -0.168 176.205 176.600 -0.379 0.000 1.050 57 K CA 0.920 57.074 56.287 -0.223 0.000 0.966 57 K CB 0.054 32.365 32.500 -0.315 0.000 0.759 57 K HN 0.755 nan 8.250 nan 0.000 0.454 58 H N 1.034 120.165 119.070 0.102 0.000 2.380 58 H HA 0.212 4.768 4.556 0.001 0.000 0.231 58 H C -2.510 172.863 175.328 0.076 0.000 1.415 58 H CA -1.831 54.260 56.048 0.071 0.000 1.433 58 H CB 0.931 30.722 29.762 0.048 0.000 1.544 58 H HN 0.003 nan 8.280 nan 0.000 0.503 59 P HA 0.032 nan 4.420 nan 0.000 0.271 59 P C -0.226 177.062 177.300 -0.021 0.000 1.216 59 P CA -0.114 62.988 63.100 0.003 0.000 0.771 59 P CB 1.959 33.620 31.700 -0.065 0.000 0.864 60 V N 4.423 124.293 119.914 -0.073 0.000 2.604 60 V HA 0.318 4.440 4.120 0.003 0.000 0.305 60 V C 0.487 176.517 176.094 -0.108 0.000 1.043 60 V CA -0.889 61.377 62.300 -0.058 0.000 0.888 60 V CB 1.833 33.640 31.823 -0.026 0.000 0.995 60 V HN 0.370 nan 8.190 nan 0.000 0.429 61 L N 4.484 125.656 121.223 -0.085 0.000 2.326 61 L HA 0.605 4.946 4.340 0.003 0.000 0.278 61 L C -0.622 176.197 176.870 -0.085 0.000 1.092 61 L CA -0.535 54.242 54.840 -0.104 0.000 0.810 61 L CB 1.481 43.493 42.059 -0.078 0.000 1.153 61 L HN 0.358 nan 8.230 nan 0.000 0.439 62 V N 1.955 121.808 119.914 -0.102 0.000 2.487 62 V HA 0.549 4.670 4.120 0.003 0.000 0.298 62 V C -0.251 175.794 176.094 -0.082 0.000 1.028 62 V CA -0.367 61.889 62.300 -0.073 0.000 0.860 62 V CB 1.706 33.492 31.823 -0.061 0.000 0.991 62 V HN 0.857 nan 8.190 nan 0.000 0.427 63 S N 1.928 117.596 115.700 -0.053 0.000 2.627 63 S HA 0.988 5.460 4.470 0.003 0.000 0.283 63 S C -0.028 174.567 174.600 -0.009 0.000 1.127 63 S CA -0.446 57.725 58.200 -0.048 0.000 0.863 63 S CB 2.302 65.476 63.200 -0.044 0.000 1.121 63 S HN 1.272 nan 8.310 nan 0.000 0.479 64 G N -0.093 108.711 108.800 0.006 0.000 2.601 64 G HA2 0.588 4.550 3.960 0.003 0.000 0.291 64 G HA3 0.588 4.550 3.960 0.003 0.000 0.291 64 G C -1.558 173.348 174.900 0.010 0.000 1.456 64 G CA -0.420 44.692 45.100 0.019 0.000 0.804 64 G HN 0.685 nan 8.290 nan 0.000 0.499 65 T N -0.315 114.220 114.554 -0.030 0.000 2.900 65 T HA 0.735 5.087 4.350 0.003 0.000 0.295 65 T C -1.723 172.874 174.700 -0.172 0.000 1.044 65 T CA -0.560 61.411 62.100 -0.214 0.000 0.995 65 T CB 1.997 70.669 68.868 -0.327 0.000 1.072 65 T HN 0.482 nan 8.240 nan 0.000 0.473 66 D N 0.651 120.918 120.400 -0.221 0.000 2.622 66 D HA 0.510 5.151 4.640 0.003 0.000 0.255 66 D C -0.443 175.802 176.300 -0.091 0.000 1.246 66 D CA -0.488 53.460 54.000 -0.088 0.000 0.795 66 D CB 2.114 42.916 40.800 0.004 0.000 1.369 66 D HN 0.789 nan 8.370 nan 0.000 0.425 67 G N -0.780 108.003 108.800 -0.029 0.000 3.140 67 G HA2 0.631 4.592 3.960 0.003 0.000 0.271 67 G HA3 0.631 4.592 3.960 0.003 0.000 0.271 67 G C -0.775 174.140 174.900 0.025 0.000 1.370 67 G CA -0.599 44.502 45.100 0.001 0.000 1.014 67 G HN 0.366 nan 8.290 nan 0.000 0.541 68 V N -0.807 119.121 119.914 0.023 0.000 2.357 68 V HA 0.759 4.880 4.120 0.003 0.000 0.284 68 V C 1.066 177.160 176.094 0.000 0.000 1.018 68 V CA 0.089 62.395 62.300 0.009 0.000 0.841 68 V CB 0.492 32.306 31.823 -0.015 0.000 0.991 68 V HN 1.162 nan 8.190 nan 0.000 0.437 69 G N 4.352 113.165 108.800 0.021 0.000 1.969 69 G HA2 -0.115 3.847 3.960 0.003 0.000 0.228 69 G HA3 -0.115 3.847 3.960 0.003 0.000 0.228 69 G C 0.950 175.858 174.900 0.012 0.000 1.464 69 G CA 1.090 46.209 45.100 0.031 0.000 1.035 69 G HN 0.875 nan 8.290 nan 0.000 0.390 70 T N 0.048 114.633 114.554 0.052 0.000 3.072 70 T HA -0.014 4.338 4.350 0.003 0.000 0.266 70 T C 2.105 176.816 174.700 0.018 0.000 1.127 70 T CA 1.249 63.388 62.100 0.066 0.000 1.107 70 T CB -0.070 68.887 68.868 0.147 0.000 0.910 70 T HN 0.460 nan 8.240 nan 0.000 0.513 71 K N 0.842 121.157 120.400 -0.141 0.000 2.152 71 K HA -0.111 4.211 4.320 0.003 0.000 0.206 71 K C 2.096 178.567 176.600 -0.215 0.000 1.048 71 K CA 0.908 56.915 56.287 -0.468 0.000 0.933 71 K CB -0.280 31.710 32.500 -0.849 0.000 0.721 71 K HN 0.200 nan 8.250 nan 0.000 0.447 72 L N 1.378 122.522 121.223 -0.131 0.000 2.083 72 L HA -0.149 4.193 4.340 0.003 0.000 0.209 72 L C 2.274 179.082 176.870 -0.104 0.000 1.083 72 L CA 1.636 56.407 54.840 -0.116 0.000 0.752 72 L CB -0.580 41.391 42.059 -0.146 0.000 0.899 72 L HN 0.104 nan 8.230 nan 0.000 0.433 73 R N -0.480 119.983 120.500 -0.063 0.000 2.081 73 R HA -0.173 4.168 4.340 0.003 0.000 0.235 73 R C 2.118 178.421 176.300 0.004 0.000 1.131 73 R CA 1.929 58.015 56.100 -0.023 0.000 0.960 73 R CB -1.114 29.194 30.300 0.013 0.000 0.856 73 R HN 0.418 nan 8.270 nan 0.000 0.436 74 L N 0.229 121.464 121.223 0.020 0.000 2.046 74 L HA 0.014 4.355 4.340 0.003 0.000 0.208 74 L C 2.123 178.988 176.870 -0.008 0.000 1.077 74 L CA 2.251 57.114 54.840 0.039 0.000 0.747 74 L CB -1.022 41.097 42.059 0.101 0.000 0.896 74 L HN 0.279 nan 8.230 nan 0.000 0.432 75 A N -0.789 122.004 122.820 -0.044 0.000 1.933 75 A HA -0.168 4.153 4.320 0.003 0.000 0.218 75 A C 2.266 179.799 177.584 -0.085 0.000 1.175 75 A CA 1.955 53.940 52.037 -0.087 0.000 0.628 75 A CB -0.827 18.147 19.000 -0.042 0.000 0.814 75 A HN 0.497 nan 8.150 nan 0.000 0.444 76 L N -0.611 120.629 121.223 0.027 0.000 2.056 76 L HA -0.168 4.173 4.340 0.003 0.000 0.207 76 L C 2.130 179.037 176.870 0.062 0.000 1.078 76 L CA 1.314 56.223 54.840 0.115 0.000 0.749 76 L CB -0.601 41.474 42.059 0.026 0.000 0.901 76 L HN 0.287 nan 8.230 nan 0.000 0.433 77 D N 0.025 120.442 120.400 0.029 0.000 2.104 77 D HA -0.213 4.429 4.640 0.003 0.000 0.194 77 D C 2.139 178.450 176.300 0.018 0.000 0.994 77 D CA 1.643 55.661 54.000 0.030 0.000 0.830 77 D CB -0.101 40.721 40.800 0.036 0.000 0.959 77 D HN 0.340 nan 8.370 nan 0.000 0.452 78 M N 0.227 119.820 119.600 -0.012 0.000 2.561 78 M HA 0.039 4.521 4.480 0.003 0.000 0.238 78 M C -0.205 176.056 176.300 -0.065 0.000 1.131 78 M CA 0.175 55.454 55.300 -0.035 0.000 1.046 78 M CB 0.274 32.844 32.600 -0.049 0.000 1.532 78 M HN -0.158 nan 8.290 nan 0.000 0.497 79 K N 1.362 121.720 120.400 -0.070 0.000 3.156 79 K HA -0.196 4.126 4.320 0.003 0.000 0.266 79 K C -0.402 176.037 176.600 -0.269 0.000 0.966 79 K CA 0.896 57.141 56.287 -0.070 0.000 0.719 79 K CB -2.002 30.536 32.500 0.063 0.000 1.333 79 K HN 0.442 nan 8.250 nan 0.000 0.468 80 K N 0.946 121.009 120.400 -0.563 0.000 2.613 80 K HA 0.235 4.556 4.320 0.003 0.000 0.248 80 K C -0.101 176.182 176.600 -0.529 0.000 0.959 80 K CA -0.666 55.381 56.287 -0.399 0.000 0.855 80 K CB 0.799 33.186 32.500 -0.188 0.000 1.143 80 K HN 0.201 nan 8.250 nan 0.000 0.437 81 H N 1.738 120.843 119.070 0.057 0.000 3.058 81 H HA 0.020 4.577 4.556 0.003 0.000 0.266 81 H C 0.043 175.394 175.328 0.037 0.000 1.135 81 H CA 0.135 56.233 56.048 0.084 0.000 1.174 81 H CB 0.785 30.608 29.762 0.100 0.000 1.581 81 H HN 0.658 nan 8.280 nan 0.000 0.553 82 D N 0.409 120.845 120.400 0.060 0.000 2.347 82 D HA -0.082 4.559 4.640 0.003 0.000 0.213 82 D C 1.655 177.961 176.300 0.010 0.000 0.985 82 D CA 0.984 55.002 54.000 0.030 0.000 0.879 82 D CB -0.198 40.605 40.800 0.005 0.000 0.919 82 D HN 0.326 nan 8.370 nan 0.000 0.526 83 T N -2.980 111.578 114.554 0.008 0.000 2.975 83 T HA 0.162 4.514 4.350 0.003 0.000 0.257 83 T C 1.634 176.335 174.700 0.000 0.000 1.003 83 T CA -0.352 61.743 62.100 -0.008 0.000 0.932 83 T CB -0.431 68.424 68.868 -0.022 0.000 1.087 83 T HN 0.019 nan 8.240 nan 0.000 0.512 84 I N 3.067 123.658 120.570 0.035 0.000 2.454 84 I HA 0.131 4.303 4.170 0.003 0.000 0.254 84 I C 2.379 178.525 176.117 0.049 0.000 1.156 84 I CA 1.175 62.504 61.300 0.049 0.000 1.433 84 I CB -0.614 37.457 38.000 0.118 0.000 1.082 84 I HN 0.391 nan 8.210 nan 0.000 0.432 85 G N 0.331 109.159 108.800 0.048 0.000 2.448 85 G HA2 -0.201 3.761 3.960 0.003 0.000 0.219 85 G HA3 -0.201 3.761 3.960 0.003 0.000 0.219 85 G C 1.684 176.555 174.900 -0.048 0.000 1.127 85 G CA 0.982 46.092 45.100 0.017 0.000 0.766 85 G HN 0.484 nan 8.290 nan 0.000 0.552 86 I N 0.889 121.426 120.570 -0.055 0.000 2.202 86 I HA -0.128 4.044 4.170 0.003 0.000 0.242 86 I C 2.250 178.317 176.117 -0.083 0.000 1.091 86 I CA 1.133 62.381 61.300 -0.088 0.000 1.368 86 I CB -0.200 37.753 38.000 -0.078 0.000 1.058 86 I HN 0.054 nan 8.210 nan 0.000 0.410 87 D N 0.858 121.227 120.400 -0.052 0.000 2.123 87 D HA -0.193 4.448 4.640 0.003 0.000 0.196 87 D C 2.115 178.411 176.300 -0.007 0.000 0.992 87 D CA 1.298 55.273 54.000 -0.040 0.000 0.833 87 D CB -0.185 40.597 40.800 -0.030 0.000 0.954 87 D HN 0.209 nan 8.370 nan 0.000 0.455 88 L N 0.892 122.125 121.223 0.016 0.000 2.017 88 L HA -0.169 4.173 4.340 0.003 0.000 0.208 88 L C 2.379 179.307 176.870 0.098 0.000 1.073 88 L CA 1.352 56.239 54.840 0.079 0.000 0.745 88 L CB -0.416 41.721 42.059 0.129 0.000 0.894 88 L HN -0.150 nan 8.230 nan 0.000 0.432 89 V N -0.026 119.855 119.914 -0.054 0.000 2.295 89 V HA -0.281 3.841 4.120 0.003 0.000 0.246 89 V C 2.790 178.861 176.094 -0.038 0.000 1.049 89 V CA 1.592 63.784 62.300 -0.180 0.000 1.024 89 V CB -1.369 30.179 31.823 -0.459 0.000 0.648 89 V HN 0.613 nan 8.190 nan 0.000 0.447 90 A N -0.259 122.516 122.820 -0.076 0.000 1.892 90 A HA -0.263 4.059 4.320 0.003 0.000 0.218 90 A C 2.241 179.811 177.584 -0.024 0.000 1.188 90 A CA 2.274 54.254 52.037 -0.095 0.000 0.631 90 A CB -0.513 18.389 19.000 -0.164 0.000 0.822 90 A HN 0.411 nan 8.150 nan 0.000 0.447 91 M N -0.574 119.065 119.600 0.065 0.000 2.117 91 M HA -0.162 4.320 4.480 0.003 0.000 0.262 91 M C 2.457 178.840 176.300 0.140 0.000 1.065 91 M CA 1.338 56.741 55.300 0.172 0.000 1.114 91 M CB -1.925 30.763 32.600 0.146 0.000 1.361 91 M HN 0.575 nan 8.290 nan 0.000 0.408 92 C N -0.125 119.252 119.300 0.128 0.000 2.436 92 C HA -0.096 4.366 4.460 0.003 0.000 0.277 92 C C 2.972 178.011 174.990 0.081 0.000 1.241 92 C CA 1.237 60.331 59.018 0.128 0.000 1.721 92 C CB -1.172 26.715 27.740 0.244 0.000 2.043 92 C HN 0.565 nan 8.230 nan 0.000 0.472 93 V N 0.558 120.509 119.914 0.062 0.000 2.548 93 V HA -0.048 4.074 4.120 0.003 0.000 0.249 93 V C 1.867 177.929 176.094 -0.052 0.000 1.055 93 V CA 2.220 64.529 62.300 0.015 0.000 1.065 93 V CB -0.899 30.929 31.823 0.009 0.000 0.681 93 V HN 0.417 nan 8.190 nan 0.000 0.462 94 N N 1.076 119.683 118.700 -0.155 0.000 2.309 94 N HA -0.116 4.626 4.740 0.003 0.000 0.182 94 N C 1.443 176.797 175.510 -0.260 0.000 1.018 94 N CA 1.621 54.472 53.050 -0.331 0.000 0.876 94 N CB -0.442 37.526 38.487 -0.865 0.000 0.972 94 N HN 0.561 nan 8.380 nan 0.000 0.434 95 D N 0.440 120.800 120.400 -0.067 0.000 2.183 95 D HA 0.002 4.644 4.640 0.003 0.000 0.203 95 D C 2.039 178.355 176.300 0.027 0.000 0.969 95 D CA 0.352 54.396 54.000 0.073 0.000 0.842 95 D CB -0.023 40.854 40.800 0.129 0.000 0.957 95 D HN 0.244 nan 8.370 nan 0.000 0.484 96 L N 0.052 121.278 121.223 0.005 0.000 2.109 96 L HA -0.077 4.265 4.340 0.003 0.000 0.207 96 L C 2.257 179.126 176.870 -0.001 0.000 1.086 96 L CA 0.304 55.144 54.840 -0.001 0.000 0.760 96 L CB -0.187 41.867 42.059 -0.008 0.000 0.910 96 L HN 0.001 nan 8.230 nan 0.000 0.437 97 I N 0.199 120.766 120.570 -0.005 0.000 2.567 97 I HA -0.188 3.983 4.170 0.003 0.000 0.257 97 I C 2.319 178.438 176.117 0.003 0.000 1.184 97 I CA 1.042 62.344 61.300 0.004 0.000 1.451 97 I CB -0.059 37.947 38.000 0.009 0.000 1.089 97 I HN 0.135 nan 8.210 nan 0.000 0.441 98 V N -1.563 118.354 119.914 0.004 0.000 2.720 98 V HA -0.213 3.909 4.120 0.003 0.000 0.256 98 V C 1.773 177.870 176.094 0.005 0.000 1.082 98 V CA 1.628 63.931 62.300 0.005 0.000 1.101 98 V CB -1.058 30.776 31.823 0.019 0.000 0.693 98 V HN 0.563 nan 8.190 nan 0.000 0.479 99 Q N 0.480 120.285 119.800 0.007 0.000 2.319 99 Q HA 0.364 4.706 4.340 0.003 0.000 0.202 99 Q C 1.615 177.623 176.000 0.015 0.000 0.896 99 Q CA 0.509 56.316 55.803 0.008 0.000 0.942 99 Q CB 0.809 29.548 28.738 0.002 0.000 1.083 99 Q HN 0.921 nan 8.270 nan 0.000 0.510 100 G N 0.735 109.546 108.800 0.018 0.000 2.157 100 G HA2 -0.273 3.689 3.960 0.003 0.000 0.239 100 G HA3 -0.273 3.689 3.960 0.003 0.000 0.239 100 G C 0.178 175.102 174.900 0.041 0.000 0.982 100 G CA -0.006 45.114 45.100 0.033 0.000 0.650 100 G HN 0.470 nan 8.290 nan 0.000 0.527 101 A N 0.135 122.966 122.820 0.019 0.000 2.401 101 A HA 0.622 4.944 4.320 0.003 0.000 0.259 101 A C 0.458 178.054 177.584 0.019 0.000 1.103 101 A CA 0.446 52.485 52.037 0.003 0.000 0.789 101 A CB 0.514 19.495 19.000 -0.031 0.000 1.035 101 A HN 0.636 nan 8.150 nan 0.000 0.491 102 E N 3.309 123.530 120.200 0.034 0.000 2.130 102 E HA 0.325 4.677 4.350 0.003 0.000 0.284 102 E C -2.512 174.092 176.600 0.006 0.000 1.018 102 E CA -1.995 54.439 56.400 0.056 0.000 0.817 102 E CB 0.587 30.376 29.700 0.149 0.000 1.078 102 E HN 0.329 nan 8.360 nan 0.000 0.396 103 P HA -0.066 nan 4.420 nan 0.000 0.265 103 P C -0.304 176.999 177.300 0.005 0.000 1.193 103 P CA 0.028 63.125 63.100 -0.004 0.000 0.765 103 P CB 0.773 32.490 31.700 0.028 0.000 0.823 104 L N 4.973 126.168 121.223 -0.047 0.000 2.541 104 L HA 0.437 4.778 4.340 0.003 0.000 0.187 104 L C -0.035 176.919 176.870 0.140 0.000 1.098 104 L CA 1.207 56.053 54.840 0.010 0.000 0.846 104 L CB -0.095 41.926 42.059 -0.064 0.000 1.151 104 L HN 0.360 nan 8.230 nan 0.000 0.492 105 F N -2.290 117.714 119.950 0.090 0.000 2.685 105 F HA 0.642 5.170 4.527 0.002 0.000 0.315 105 F C -1.228 174.688 175.800 0.192 0.000 1.126 105 F CA -1.940 56.135 58.000 0.124 0.000 0.950 105 F CB 0.978 40.025 39.000 0.078 0.000 1.360 105 F HN -0.127 nan 8.300 nan 0.000 0.469 106 F N 1.675 121.851 119.950 0.377 0.000 2.591 106 F HA 0.812 5.341 4.527 0.002 0.000 0.309 106 F C -2.092 173.869 175.800 0.270 0.000 1.098 106 F CA -0.928 57.225 58.000 0.255 0.000 0.937 106 F CB 1.919 41.005 39.000 0.143 0.000 1.250 106 F HN 0.531 nan 8.300 nan 0.000 0.447 107 L N 4.475 125.685 121.223 -0.022 0.000 2.409 107 L HA 0.499 4.841 4.340 0.003 0.000 0.262 107 L C -1.333 175.617 176.870 0.133 0.000 0.992 107 L CA -0.657 54.270 54.840 0.145 0.000 0.817 107 L CB 2.215 44.348 42.059 0.124 0.000 1.350 107 L HN 0.591 nan 8.230 nan 0.000 0.411 108 D N 0.168 120.747 120.400 0.299 0.000 2.619 108 D HA 0.259 4.901 4.640 0.003 0.000 0.241 108 D C -1.495 175.027 176.300 0.369 0.000 1.087 108 D CA -0.438 53.771 54.000 0.347 0.000 0.851 108 D CB 2.347 43.369 40.800 0.369 0.000 1.474 108 D HN 0.390 nan 8.370 nan 0.000 0.478 109 Y N 2.059 122.523 120.300 0.273 0.000 2.334 109 Y HA 0.408 4.960 4.550 0.003 0.000 0.336 109 Y C -1.886 174.148 175.900 0.222 0.000 0.960 109 Y CA -1.136 57.111 58.100 0.245 0.000 1.164 109 Y CB 0.998 39.637 38.460 0.298 0.000 1.155 109 Y HN 0.432 nan 8.280 nan 0.000 0.478 110 Y N 5.695 125.783 120.300 -0.353 0.000 2.328 110 Y HA 0.771 5.322 4.550 0.003 0.000 0.337 110 Y C -1.103 174.481 175.900 -0.526 0.000 0.966 110 Y CA -0.843 57.068 58.100 -0.315 0.000 1.136 110 Y CB 0.814 39.148 38.460 -0.209 0.000 1.170 110 Y HN 0.786 nan 8.280 nan 0.000 0.470 111 A N 4.530 126.952 122.820 -0.664 0.000 2.350 111 A HA 0.815 5.137 4.320 0.003 0.000 0.324 111 A C -0.688 176.432 177.584 -0.773 0.000 1.118 111 A CA -0.434 51.279 52.037 -0.539 0.000 0.783 111 A CB 1.742 20.595 19.000 -0.245 0.000 1.236 111 A HN 0.702 nan 8.150 nan 0.000 0.457 112 T N -0.084 114.165 114.554 -0.509 0.000 2.802 112 T HA 0.532 4.883 4.350 0.003 0.000 0.311 112 T C 1.035 175.695 174.700 -0.066 0.000 1.405 112 T CA 0.386 62.190 62.100 -0.492 0.000 1.016 112 T CB 1.227 69.970 68.868 -0.208 0.000 1.352 112 T HN 1.139 nan 8.240 nan 0.000 0.498 113 G N 1.117 109.960 108.800 0.071 0.000 2.411 113 G HA2 0.213 4.175 3.960 0.003 0.000 0.213 113 G HA3 0.213 4.175 3.960 0.003 0.000 0.213 113 G C 0.195 175.151 174.900 0.093 0.000 1.166 113 G CA 0.692 45.897 45.100 0.175 0.000 0.802 113 G HN 0.619 nan 8.290 nan 0.000 0.533 114 K N -0.163 120.274 120.400 0.063 0.000 2.507 114 K HA 0.477 4.798 4.320 0.003 0.000 0.252 114 K C -1.356 175.266 176.600 0.036 0.000 0.943 114 K CA -1.007 55.307 56.287 0.046 0.000 0.808 114 K CB 1.384 33.909 32.500 0.042 0.000 1.142 114 K HN -0.023 nan 8.250 nan 0.000 0.426 115 L N 3.946 125.186 121.223 0.028 0.000 2.433 115 L HA 0.305 4.646 4.340 0.003 0.000 0.275 115 L C -0.589 176.278 176.870 -0.005 0.000 1.128 115 L CA 0.604 55.457 54.840 0.020 0.000 0.875 115 L CB 0.370 42.426 42.059 -0.005 0.000 1.171 115 L HN 0.663 nan 8.230 nan 0.000 0.463 116 D N 4.228 124.621 120.400 -0.012 0.000 2.396 116 D HA 0.076 4.718 4.640 0.003 0.000 0.225 116 D C 1.032 177.277 176.300 -0.091 0.000 1.121 116 D CA -0.200 53.778 54.000 -0.038 0.000 0.853 116 D CB 1.395 42.178 40.800 -0.027 0.000 1.043 116 D HN 0.441 nan 8.370 nan 0.000 0.500 117 V N 3.931 123.793 119.914 -0.087 0.000 2.407 117 V HA -0.220 3.902 4.120 0.003 0.000 0.248 117 V C 1.691 177.709 176.094 -0.127 0.000 1.055 117 V CA 1.538 63.767 62.300 -0.119 0.000 1.049 117 V CB -0.211 31.560 31.823 -0.086 0.000 0.662 117 V HN 0.536 nan 8.190 nan 0.000 0.455 118 D N -0.276 120.071 120.400 -0.088 0.000 2.117 118 D HA -0.120 4.521 4.640 0.003 0.000 0.198 118 D C 2.300 178.543 176.300 -0.096 0.000 0.982 118 D CA 1.767 55.723 54.000 -0.073 0.000 0.828 118 D CB -0.440 40.340 40.800 -0.034 0.000 0.967 118 D HN 0.378 nan 8.370 nan 0.000 0.464 119 T N 0.832 115.314 114.554 -0.120 0.000 2.674 119 T HA -0.134 4.217 4.350 0.003 0.000 0.265 119 T C 2.024 176.546 174.700 -0.297 0.000 1.039 119 T CA 1.710 63.694 62.100 -0.193 0.000 1.150 119 T CB -0.334 68.377 68.868 -0.262 0.000 0.864 119 T HN 0.195 nan 8.240 nan 0.000 0.427 120 A N 1.349 123.936 122.820 -0.388 0.000 1.902 120 A HA 0.159 4.481 4.320 0.003 0.000 0.217 120 A C 2.630 179.948 177.584 -0.442 0.000 1.181 120 A CA 1.848 53.466 52.037 -0.699 0.000 0.623 120 A CB -1.076 17.383 19.000 -0.903 0.000 0.818 120 A HN 0.510 nan 8.150 nan 0.000 0.443 121 A N -0.146 122.507 122.820 -0.278 0.000 1.933 121 A HA -0.170 4.151 4.320 0.003 0.000 0.218 121 A C 1.898 179.404 177.584 -0.129 0.000 1.175 121 A CA 1.689 53.618 52.037 -0.180 0.000 0.628 121 A CB -0.496 18.428 19.000 -0.127 0.000 0.814 121 A HN 0.645 nan 8.150 nan 0.000 0.444 122 E N -0.449 119.688 120.200 -0.105 0.000 2.072 122 E HA -0.101 4.250 4.350 0.003 0.000 0.191 122 E C 1.979 178.559 176.600 -0.035 0.000 0.985 122 E CA 1.181 57.556 56.400 -0.043 0.000 0.801 122 E CB -0.244 29.466 29.700 0.017 0.000 0.750 122 E HN 0.395 nan 8.360 nan 0.000 0.452 123 V N 1.410 121.279 119.914 -0.074 0.000 2.261 123 V HA -0.264 3.858 4.120 0.003 0.000 0.246 123 V C 2.242 178.311 176.094 -0.042 0.000 1.047 123 V CA 1.649 63.929 62.300 -0.033 0.000 1.015 123 V CB -0.389 31.391 31.823 -0.072 0.000 0.642 123 V HN 0.258 nan 8.190 nan 0.000 0.446 124 I N 0.019 120.527 120.570 -0.103 0.000 2.286 124 I HA -0.216 3.956 4.170 0.003 0.000 0.248 124 I C 2.536 178.619 176.117 -0.057 0.000 1.115 124 I CA 1.523 62.778 61.300 -0.075 0.000 1.392 124 I CB -0.426 37.504 38.000 -0.118 0.000 1.065 124 I HN 0.234 nan 8.210 nan 0.000 0.418 125 S N 0.709 116.373 115.700 -0.061 0.000 2.382 125 S HA -0.121 4.350 4.470 0.003 0.000 0.228 125 S C 2.116 176.688 174.600 -0.047 0.000 1.027 125 S CA 1.374 59.545 58.200 -0.049 0.000 0.991 125 S CB -0.627 62.546 63.200 -0.045 0.000 0.823 125 S HN 0.657 nan 8.310 nan 0.000 0.469 126 G N 1.365 110.142 108.800 -0.039 0.000 2.421 126 G HA2 -0.070 3.892 3.960 0.003 0.000 0.217 126 G HA3 -0.070 3.892 3.960 0.003 0.000 0.217 126 G C 1.313 176.171 174.900 -0.071 0.000 1.143 126 G CA 0.340 45.415 45.100 -0.042 0.000 0.784 126 G HN 0.480 nan 8.290 nan 0.000 0.541 127 I N 1.398 121.926 120.570 -0.071 0.000 2.208 127 I HA -0.204 3.968 4.170 0.003 0.000 0.245 127 I C 3.259 179.274 176.117 -0.170 0.000 1.097 127 I CA 1.025 62.242 61.300 -0.138 0.000 1.363 127 I CB -0.142 37.813 38.000 -0.074 0.000 1.051 127 I HN 0.240 nan 8.210 nan 0.000 0.413 128 A N 0.472 123.233 122.820 -0.098 0.000 1.902 128 A HA -0.229 4.093 4.320 0.003 0.000 0.217 128 A C 1.943 179.476 177.584 -0.085 0.000 1.181 128 A CA 1.971 53.960 52.037 -0.080 0.000 0.623 128 A CB -0.576 18.397 19.000 -0.046 0.000 0.818 128 A HN 0.342 nan 8.150 nan 0.000 0.443 129 D N -0.093 120.259 120.400 -0.079 0.000 2.104 129 D HA -0.124 4.517 4.640 0.003 0.000 0.194 129 D C 2.070 178.313 176.300 -0.095 0.000 0.994 129 D CA 1.650 55.607 54.000 -0.073 0.000 0.830 129 D CB -0.835 39.928 40.800 -0.062 0.000 0.959 129 D HN 0.437 nan 8.370 nan 0.000 0.452 130 G N 0.204 108.925 108.800 -0.131 0.000 2.418 130 G HA2 -0.263 3.699 3.960 0.003 0.000 0.217 130 G HA3 -0.263 3.699 3.960 0.003 0.000 0.217 130 G C 1.971 176.764 174.900 -0.177 0.000 1.158 130 G CA 0.991 45.993 45.100 -0.165 0.000 0.771 130 G HN 0.321 nan 8.290 nan 0.000 0.545 131 C N 0.124 119.298 119.300 -0.210 0.000 2.413 131 C HA 0.018 4.480 4.460 0.003 0.000 0.276 131 C C 2.929 177.874 174.990 -0.075 0.000 1.248 131 C CA 0.666 59.587 59.018 -0.162 0.000 1.742 131 C CB -1.081 26.578 27.740 -0.136 0.000 2.017 131 C HN 0.442 nan 8.230 nan 0.000 0.481 132 L N 0.207 121.391 121.223 -0.064 0.000 2.046 132 L HA -0.204 4.138 4.340 0.003 0.000 0.208 132 L C 2.860 179.708 176.870 -0.037 0.000 1.077 132 L CA 1.413 56.231 54.840 -0.037 0.000 0.747 132 L CB -0.609 41.431 42.059 -0.032 0.000 0.896 132 L HN 0.365 nan 8.230 nan 0.000 0.432 133 Q N -0.569 119.198 119.800 -0.054 0.000 2.224 133 Q HA -0.090 4.252 4.340 0.003 0.000 0.203 133 Q C 2.239 178.211 176.000 -0.046 0.000 0.970 133 Q CA 1.490 57.263 55.803 -0.051 0.000 0.865 133 Q CB -0.237 28.459 28.738 -0.070 0.000 0.922 133 Q HN 0.543 nan 8.270 nan 0.000 0.445 134 A N -0.313 122.474 122.820 -0.054 0.000 2.169 134 A HA 0.301 4.623 4.320 0.003 0.000 0.212 134 A C 1.513 179.094 177.584 -0.004 0.000 1.153 134 A CA 0.926 52.941 52.037 -0.035 0.000 0.756 134 A CB -0.197 18.774 19.000 -0.048 0.000 0.813 134 A HN 0.400 nan 8.150 nan 0.000 0.471 135 G N -1.013 107.787 108.800 -0.000 0.000 2.160 135 G HA2 -0.304 3.658 3.960 0.003 0.000 0.251 135 G HA3 -0.304 3.658 3.960 0.003 0.000 0.251 135 G C 0.369 175.294 174.900 0.043 0.000 1.008 135 G CA 0.623 45.736 45.100 0.021 0.000 0.724 135 G HN 1.574 nan 8.290 nan 0.000 0.514 136 C N -1.063 118.265 119.300 0.047 0.000 2.454 136 C HA 0.977 5.439 4.460 0.003 0.000 0.336 136 C C 0.830 175.885 174.990 0.109 0.000 1.189 136 C CA -0.728 58.348 59.018 0.096 0.000 1.877 136 C CB 1.475 29.291 27.740 0.127 0.000 2.348 136 C HN 1.687 nan 8.230 nan 0.000 0.508 137 A N 1.992 124.911 122.820 0.165 0.000 2.331 137 A HA 0.591 4.912 4.320 0.003 0.000 0.283 137 A C -0.426 177.283 177.584 0.207 0.000 1.142 137 A CA -0.389 51.737 52.037 0.149 0.000 0.812 137 A CB 0.271 19.355 19.000 0.139 0.000 1.074 137 A HN 1.261 nan 8.150 nan 0.000 0.497 138 L N 4.408 125.721 121.223 0.151 0.000 2.342 138 L HA 0.370 4.711 4.340 0.003 0.000 0.285 138 L C 0.661 177.611 176.870 0.134 0.000 1.095 138 L CA 0.289 55.242 54.840 0.189 0.000 0.843 138 L CB 0.009 42.139 42.059 0.119 0.000 1.201 138 L HN 0.676 nan 8.230 nan 0.000 0.445 139 I N 1.706 122.359 120.570 0.139 0.000 4.082 139 I HA 0.685 4.857 4.170 0.003 0.000 0.337 139 I C 0.596 176.717 176.117 0.007 0.000 1.352 139 I CA 0.107 61.424 61.300 0.030 0.000 1.097 139 I CB 0.201 38.154 38.000 -0.079 0.000 1.048 139 I HN 0.603 nan 8.210 nan 0.000 0.393 140 G N -0.166 108.670 108.800 0.060 0.000 2.356 140 G HA2 0.577 4.538 3.960 0.003 0.000 0.294 140 G HA3 0.577 4.538 3.960 0.003 0.000 0.294 140 G C -1.084 173.869 174.900 0.089 0.000 1.423 140 G CA -0.178 44.946 45.100 0.040 0.000 0.806 140 G HN 0.517 nan 8.290 nan 0.000 0.527 141 G N -1.197 107.648 108.800 0.075 0.000 2.320 141 G HA2 0.667 4.628 3.960 0.003 0.000 0.296 141 G HA3 0.667 4.628 3.960 0.003 0.000 0.296 141 G C -1.817 173.140 174.900 0.096 0.000 1.306 141 G CA 0.340 45.510 45.100 0.117 0.000 0.836 141 G HN 1.211 nan 8.290 nan 0.000 0.517 142 E N -0.975 119.301 120.200 0.127 0.000 2.343 142 E HA 0.690 5.042 4.350 0.003 0.000 0.278 142 E C -1.235 175.384 176.600 0.033 0.000 0.910 142 E CA -0.548 55.911 56.400 0.099 0.000 0.757 142 E CB 2.102 31.916 29.700 0.191 0.000 1.218 142 E HN 0.458 nan 8.360 nan 0.000 0.435 143 T N 2.621 117.173 114.554 -0.003 0.000 2.791 143 T HA 0.759 5.111 4.350 0.003 0.000 0.288 143 T C -0.910 173.781 174.700 -0.014 0.000 0.999 143 T CA -0.432 61.655 62.100 -0.022 0.000 0.952 143 T CB 1.246 70.065 68.868 -0.082 0.000 0.938 143 T HN 0.577 nan 8.240 nan 0.000 0.444 144 A N 3.238 126.029 122.820 -0.049 0.000 2.331 144 A HA 0.673 4.994 4.320 0.003 0.000 0.320 144 A C -0.260 177.332 177.584 0.012 0.000 1.138 144 A CA -0.788 51.241 52.037 -0.013 0.000 0.790 144 A CB 0.930 19.924 19.000 -0.011 0.000 1.206 144 A HN 0.778 nan 8.150 nan 0.000 0.470 145 E N 2.149 122.376 120.200 0.045 0.000 2.146 145 E HA 0.413 4.764 4.350 0.003 0.000 0.282 145 E C -0.916 175.743 176.600 0.098 0.000 0.989 145 E CA -0.345 56.092 56.400 0.062 0.000 0.799 145 E CB 0.981 30.711 29.700 0.050 0.000 1.088 145 E HN 0.556 nan 8.360 nan 0.000 0.397 146 M N 5.086 124.776 119.600 0.150 0.000 2.488 146 M HA 0.275 4.756 4.480 0.003 0.000 0.204 146 M C -2.581 173.813 176.300 0.157 0.000 0.969 146 M CA -2.259 53.145 55.300 0.173 0.000 0.720 146 M CB 0.630 33.392 32.600 0.271 0.000 1.427 146 M HN 0.090 nan 8.290 nan 0.000 0.427 147 P HA 0.211 nan 4.420 nan 0.000 0.265 147 P C 1.091 178.425 177.300 0.058 0.000 1.193 147 P CA 1.163 64.313 63.100 0.083 0.000 0.765 147 P CB 0.845 32.579 31.700 0.058 0.000 0.823 148 G N 2.704 111.533 108.800 0.049 0.000 2.258 148 G HA2 -0.365 3.597 3.960 0.003 0.000 0.233 148 G HA3 -0.365 3.597 3.960 0.003 0.000 0.233 148 G C 0.787 175.667 174.900 -0.032 0.000 1.006 148 G CA 0.506 45.613 45.100 0.013 0.000 0.620 148 G HN 0.523 nan 8.290 nan 0.000 0.511 149 M N -0.021 119.542 119.600 -0.062 0.000 2.287 149 M HA 0.459 4.940 4.480 0.003 0.000 0.266 149 M C 0.386 176.405 176.300 -0.467 0.000 1.079 149 M CA 1.068 56.198 55.300 -0.283 0.000 1.146 149 M CB 0.166 32.559 32.600 -0.344 0.000 1.374 149 M HN 0.239 nan 8.290 nan 0.000 0.435 150 Y N 0.828 121.132 120.300 0.006 0.000 2.393 150 Y HA 0.488 5.040 4.550 0.003 0.000 0.341 150 Y C -0.315 175.586 175.900 0.003 0.000 0.988 150 Y CA -1.182 56.916 58.100 -0.002 0.000 1.078 150 Y CB 1.056 39.510 38.460 -0.010 0.000 1.203 150 Y HN 0.037 nan 8.280 nan 0.000 0.453 151 E N 1.259 121.543 120.200 0.140 0.000 2.242 151 E HA 0.444 4.796 4.350 0.003 0.000 0.275 151 E C 0.603 177.256 176.600 0.089 0.000 1.002 151 E CA 0.144 56.595 56.400 0.086 0.000 0.841 151 E CB 1.505 31.234 29.700 0.048 0.000 1.109 151 E HN 0.885 nan 8.360 nan 0.000 0.394 152 G N 2.715 111.556 108.800 0.069 0.000 2.651 152 G HA2 -0.407 3.555 3.960 0.003 0.000 0.315 152 G HA3 -0.407 3.555 3.960 0.003 0.000 0.315 152 G C 0.453 175.394 174.900 0.067 0.000 1.258 152 G CA 0.684 45.821 45.100 0.061 0.000 1.002 152 G HN 0.696 nan 8.290 nan 0.000 0.551 153 E N 1.440 121.680 120.200 0.067 0.000 2.463 153 E HA 0.201 4.552 4.350 0.003 0.000 0.193 153 E C -0.348 176.296 176.600 0.074 0.000 1.041 153 E CA -0.116 56.327 56.400 0.072 0.000 0.879 153 E CB 0.152 29.901 29.700 0.082 0.000 0.997 153 E HN 0.422 nan 8.360 nan 0.000 0.478 154 D N 1.059 121.487 120.400 0.046 0.000 2.443 154 D HA 0.037 4.679 4.640 0.003 0.000 0.239 154 D C -0.324 175.890 176.300 -0.143 0.000 1.136 154 D CA 0.605 54.583 54.000 -0.038 0.000 0.879 154 D CB 0.350 41.182 40.800 0.054 0.000 1.195 154 D HN 0.089 nan 8.370 nan 0.000 0.443 155 Y N -1.332 118.758 120.300 -0.349 0.000 2.609 155 Y HA 0.659 5.210 4.550 0.003 0.000 0.342 155 Y C -1.158 174.416 175.900 -0.542 0.000 1.058 155 Y CA -1.370 56.303 58.100 -0.713 0.000 1.055 155 Y CB 1.553 39.475 38.460 -0.896 0.000 1.292 155 Y HN 0.067 nan 8.280 nan 0.000 0.476 156 D N 0.535 120.646 120.400 -0.482 0.000 2.738 156 D HA 0.539 5.181 4.640 0.003 0.000 0.237 156 D C -1.892 174.345 176.300 -0.106 0.000 1.123 156 D CA -0.442 53.445 54.000 -0.189 0.000 0.856 156 D CB 2.608 43.425 40.800 0.029 0.000 1.552 156 D HN 0.671 nan 8.370 nan 0.000 0.480 157 V N 2.088 122.026 119.914 0.040 0.000 2.638 157 V HA 0.862 4.983 4.120 0.003 0.000 0.306 157 V C -1.088 175.087 176.094 0.134 0.000 1.052 157 V CA -0.379 61.992 62.300 0.118 0.000 0.885 157 V CB 1.429 33.381 31.823 0.216 0.000 0.999 157 V HN 0.767 nan 8.190 nan 0.000 0.424 158 A N 4.412 127.337 122.820 0.174 0.000 2.350 158 A HA 0.967 5.288 4.320 0.003 0.000 0.324 158 A C 0.032 177.568 177.584 -0.080 0.000 1.118 158 A CA -0.055 51.979 52.037 -0.004 0.000 0.783 158 A CB 1.727 20.681 19.000 -0.077 0.000 1.236 158 A HN 1.417 nan 8.150 nan 0.000 0.457 159 G N -0.074 108.561 108.800 -0.275 0.000 2.448 159 G HA2 0.680 4.642 3.960 0.003 0.000 0.324 159 G HA3 0.680 4.642 3.960 0.003 0.000 0.324 159 G C -1.326 173.132 174.900 -0.736 0.000 1.203 159 G CA -0.437 44.498 45.100 -0.275 0.000 0.954 159 G HN 0.427 nan 8.290 nan 0.000 0.480 160 F N 0.407 119.963 119.950 -0.657 0.000 2.561 160 F HA 0.498 5.026 4.527 0.003 0.000 0.313 160 F C 0.375 175.784 175.800 -0.652 0.000 1.126 160 F CA -0.908 56.825 58.000 -0.444 0.000 0.918 160 F CB 2.210 41.067 39.000 -0.237 0.000 1.199 160 F HN 0.718 nan 8.300 nan 0.000 0.444 161 C N 1.272 120.464 119.300 -0.180 0.000 2.626 161 C HA 0.964 5.426 4.460 0.003 0.000 0.310 161 C C -0.971 173.917 174.990 -0.171 0.000 1.191 161 C CA -1.034 57.907 59.018 -0.127 0.000 1.517 161 C CB 0.744 28.516 27.740 0.053 0.000 2.102 161 C HN 0.620 nan 8.230 nan 0.000 0.479 162 V N 3.022 122.693 119.914 -0.404 0.000 2.495 162 V HA 0.869 4.990 4.120 0.003 0.000 0.298 162 V C 0.785 176.620 176.094 -0.432 0.000 1.031 162 V CA 0.529 62.515 62.300 -0.524 0.000 0.871 162 V CB 1.482 32.723 31.823 -0.970 0.000 0.988 162 V HN 1.357 nan 8.190 nan 0.000 0.432 163 G N 2.891 111.537 108.800 -0.256 0.000 2.685 163 G HA2 0.761 4.723 3.960 0.003 0.000 0.298 163 G HA3 0.761 4.723 3.960 0.003 0.000 0.298 163 G C -1.442 173.334 174.900 -0.206 0.000 1.277 163 G CA -0.690 44.299 45.100 -0.184 0.000 0.986 163 G HN 0.579 nan 8.290 nan 0.000 0.487 164 V N -0.522 119.258 119.914 -0.224 0.000 2.709 164 V HA 0.718 4.839 4.120 0.003 0.000 0.308 164 V C -0.707 175.163 176.094 -0.375 0.000 1.062 164 V CA -0.800 61.258 62.300 -0.403 0.000 0.901 164 V CB 1.457 32.865 31.823 -0.690 0.000 1.003 164 V HN 0.666 nan 8.190 nan 0.000 0.425 165 V N 2.546 122.278 119.914 -0.303 0.000 2.925 165 V HA 0.637 4.758 4.120 0.003 0.000 0.311 165 V C -0.699 175.417 176.094 0.037 0.000 1.104 165 V CA -0.588 61.685 62.300 -0.045 0.000 0.954 165 V CB 2.341 34.166 31.823 0.002 0.000 1.022 165 V HN 1.042 nan 8.190 nan 0.000 0.427 166 E N 3.802 124.163 120.200 0.269 0.000 2.324 166 E HA 0.188 4.540 4.350 0.003 0.000 0.271 166 E C 1.033 177.722 176.600 0.148 0.000 1.028 166 E CA 0.546 57.111 56.400 0.275 0.000 0.890 166 E CB 1.260 31.114 29.700 0.258 0.000 1.004 166 E HN 0.630 nan 8.360 nan 0.000 0.431 167 K N 3.406 123.890 120.400 0.139 0.000 2.074 167 K HA -0.259 4.063 4.320 0.003 0.000 0.209 167 K C 0.972 177.606 176.600 0.056 0.000 1.048 167 K CA 2.066 58.399 56.287 0.076 0.000 0.926 167 K CB 0.093 32.626 32.500 0.056 0.000 0.713 167 K HN 0.620 nan 8.250 nan 0.000 0.444 168 E N -0.076 120.168 120.200 0.075 0.000 2.338 168 E HA -0.121 4.230 4.350 0.003 0.000 0.197 168 E C 0.763 177.390 176.600 0.046 0.000 1.007 168 E CA 0.695 57.125 56.400 0.051 0.000 0.849 168 E CB 0.221 29.960 29.700 0.064 0.000 0.774 168 E HN 0.303 nan 8.360 nan 0.000 0.506 169 E N 0.190 120.426 120.200 0.061 0.000 2.624 169 E HA 0.144 4.496 4.350 0.003 0.000 0.210 169 E C 0.050 176.680 176.600 0.049 0.000 0.997 169 E CA -0.169 56.264 56.400 0.055 0.000 0.999 169 E CB 0.463 30.203 29.700 0.067 0.000 1.040 169 E HN 0.273 nan 8.360 nan 0.000 0.469 170 I N 1.996 122.590 120.570 0.039 0.000 2.683 170 I HA -0.053 4.119 4.170 0.003 0.000 0.286 170 I C 0.712 176.842 176.117 0.022 0.000 1.175 170 I CA 0.325 61.641 61.300 0.027 0.000 1.429 170 I CB 0.416 38.425 38.000 0.015 0.000 1.371 170 I HN -0.122 nan 8.210 nan 0.000 0.569 171 I N 6.611 127.194 120.570 0.021 0.000 2.308 171 I HA 0.047 4.219 4.170 0.003 0.000 0.293 171 I C 0.306 176.428 176.117 0.009 0.000 1.078 171 I CA -0.028 61.284 61.300 0.020 0.000 1.292 171 I CB 0.426 38.439 38.000 0.022 0.000 1.423 171 I HN 0.648 nan 8.210 nan 0.000 0.493 172 D N 3.710 124.111 120.400 0.002 0.000 2.433 172 D HA 0.144 4.785 4.640 0.003 0.000 0.211 172 D C 1.284 177.576 176.300 -0.014 0.000 1.114 172 D CA 0.285 54.281 54.000 -0.007 0.000 0.837 172 D CB 0.798 41.592 40.800 -0.010 0.000 0.984 172 D HN 0.687 nan 8.370 nan 0.000 0.505 173 G N 0.700 109.493 108.800 -0.012 0.000 2.199 173 G HA2 -0.382 3.580 3.960 0.003 0.000 0.254 173 G HA3 -0.382 3.580 3.960 0.003 0.000 0.254 173 G C 1.289 176.164 174.900 -0.042 0.000 0.982 173 G CA 0.897 45.985 45.100 -0.020 0.000 0.632 173 G HN 0.711 nan 8.290 nan 0.000 0.529 174 S N -0.070 115.601 115.700 -0.049 0.000 2.442 174 S HA 0.037 4.509 4.470 0.003 0.000 0.236 174 S C 1.803 176.336 174.600 -0.111 0.000 1.007 174 S CA 1.592 59.753 58.200 -0.065 0.000 0.965 174 S CB -0.162 63.007 63.200 -0.052 0.000 0.773 174 S HN 0.584 nan 8.310 nan 0.000 0.504 175 K N 0.949 121.253 120.400 -0.160 0.000 2.426 175 K HA 0.245 4.566 4.320 0.003 0.000 0.193 175 K C -0.135 176.160 176.600 -0.508 0.000 1.028 175 K CA -0.043 56.033 56.287 -0.352 0.000 1.047 175 K CB 0.152 32.395 32.500 -0.429 0.000 0.821 175 K HN 0.257 nan 8.250 nan 0.000 0.513 176 V N 2.809 122.596 119.914 -0.211 0.000 2.655 176 V HA -0.051 4.070 4.120 0.003 0.000 0.300 176 V C 0.225 176.270 176.094 -0.081 0.000 1.044 176 V CA 0.461 62.717 62.300 -0.073 0.000 1.095 176 V CB 0.720 32.537 31.823 -0.011 0.000 0.952 176 V HN 0.243 nan 8.190 nan 0.000 0.485 177 Q N 2.555 122.349 119.800 -0.010 0.000 2.394 177 Q HA 0.511 4.853 4.340 0.003 0.000 0.273 177 Q C -1.006 174.996 176.000 0.003 0.000 1.089 177 Q CA -1.020 54.774 55.803 -0.016 0.000 0.812 177 Q CB 2.643 31.377 28.738 -0.007 0.000 1.353 177 Q HN 0.530 nan 8.270 nan 0.000 0.438 178 V N 1.445 121.353 119.914 -0.010 0.000 2.694 178 V HA 0.085 4.207 4.120 0.003 0.000 0.306 178 V C 1.298 177.392 176.094 0.001 0.000 1.054 178 V CA 2.235 64.529 62.300 -0.009 0.000 1.161 178 V CB 0.356 32.172 31.823 -0.012 0.000 0.916 178 V HN 1.154 nan 8.190 nan 0.000 0.490 179 G N 3.646 112.445 108.800 -0.001 0.000 2.213 179 G HA2 -0.189 3.773 3.960 0.003 0.000 0.236 179 G HA3 -0.189 3.773 3.960 0.003 0.000 0.236 179 G C -0.004 174.899 174.900 0.005 0.000 0.991 179 G CA 0.033 45.135 45.100 0.003 0.000 0.629 179 G HN 0.677 nan 8.290 nan 0.000 0.517 180 D N 1.503 121.912 120.400 0.015 0.000 2.449 180 D HA 0.526 5.168 4.640 0.003 0.000 0.236 180 D C 0.989 177.268 176.300 -0.035 0.000 1.149 180 D CA 0.971 54.975 54.000 0.007 0.000 0.878 180 D CB 1.060 41.889 40.800 0.047 0.000 1.198 180 D HN 0.765 nan 8.370 nan 0.000 0.446 181 A N 2.371 125.153 122.820 -0.063 0.000 2.332 181 A HA 0.509 4.830 4.320 0.003 0.000 0.258 181 A C -0.221 177.294 177.584 -0.116 0.000 1.087 181 A CA -0.398 51.590 52.037 -0.081 0.000 0.802 181 A CB 0.381 19.327 19.000 -0.089 0.000 1.042 181 A HN 0.553 nan 8.150 nan 0.000 0.489 182 L N 1.919 123.061 121.223 -0.135 0.000 2.325 182 L HA 0.471 4.813 4.340 0.003 0.000 0.281 182 L C -0.735 175.988 176.870 -0.245 0.000 1.004 182 L CA -0.122 54.603 54.840 -0.190 0.000 0.823 182 L CB 1.409 43.348 42.059 -0.199 0.000 1.236 182 L HN 0.571 nan 8.230 nan 0.000 0.415 183 I N 2.612 123.008 120.570 -0.290 0.000 2.412 183 I HA 0.519 4.691 4.170 0.003 0.000 0.296 183 I C 0.336 176.141 176.117 -0.520 0.000 0.987 183 I CA -0.371 60.706 61.300 -0.371 0.000 1.180 183 I CB 2.001 39.832 38.000 -0.282 0.000 1.340 183 I HN 0.637 nan 8.210 nan 0.000 0.455 184 A N 6.393 128.708 122.820 -0.843 0.000 2.306 184 A HA 0.729 5.051 4.320 0.003 0.000 0.314 184 A C -0.590 176.483 177.584 -0.852 0.000 1.164 184 A CA -0.444 50.964 52.037 -1.049 0.000 0.822 184 A CB 0.932 18.836 19.000 -1.826 0.000 1.130 184 A HN 0.457 nan 8.150 nan 0.000 0.496 185 V N 2.030 121.613 119.914 -0.550 0.000 2.417 185 V HA 0.563 4.685 4.120 0.003 0.000 0.291 185 V C 1.032 177.078 176.094 -0.079 0.000 1.024 185 V CA -0.387 61.741 62.300 -0.286 0.000 0.861 185 V CB 1.212 32.806 31.823 -0.383 0.000 0.985 185 V HN 1.161 nan 8.190 nan 0.000 0.436 186 G N 3.359 112.294 108.800 0.225 0.000 2.432 186 G HA2 0.381 4.343 3.960 0.003 0.000 0.239 186 G HA3 0.381 4.343 3.960 0.003 0.000 0.239 186 G C 0.367 175.505 174.900 0.397 0.000 1.291 186 G CA 0.209 45.550 45.100 0.402 0.000 0.863 186 G HN 0.941 nan 8.290 nan 0.000 0.560 187 S N -0.193 115.704 115.700 0.328 0.000 2.672 187 S HA 0.431 4.902 4.470 0.003 0.000 0.276 187 S C 1.379 176.160 174.600 0.302 0.000 1.207 187 S CA 0.149 58.499 58.200 0.250 0.000 1.002 187 S CB 1.723 64.792 63.200 -0.218 0.000 0.998 187 S HN 1.115 nan 8.310 nan 0.000 0.542 188 S N -0.084 115.869 115.700 0.421 0.000 2.593 188 S HA 0.515 4.987 4.470 0.003 0.000 0.217 188 S C 1.011 175.748 174.600 0.228 0.000 0.966 188 S CA 0.174 58.561 58.200 0.311 0.000 0.914 188 S CB -0.937 62.439 63.200 0.295 0.000 0.776 188 S HN 1.781 nan 8.310 nan 0.000 0.523 189 G N 1.278 110.197 108.800 0.199 0.000 2.334 189 G HA2 0.179 4.140 3.960 0.003 0.000 0.249 189 G HA3 0.179 4.140 3.960 0.003 0.000 0.249 189 G C -2.892 172.124 174.900 0.194 0.000 1.327 189 G CA -0.256 44.887 45.100 0.072 0.000 0.979 189 G HN 0.003 nan 8.290 nan 0.000 0.471 190 P HA 0.089 nan 4.420 nan 0.000 0.231 190 P C 0.962 178.583 177.300 0.535 0.000 1.158 190 P CA 1.618 64.946 63.100 0.380 0.000 0.763 190 P CB -0.319 31.453 31.700 0.119 0.000 0.805 191 H N -2.402 116.894 119.070 0.377 0.000 1.452 191 H HA -0.179 4.378 4.556 0.003 0.000 0.090 191 H C 0.119 175.647 175.328 0.334 0.000 0.623 191 H CA 0.917 57.148 56.048 0.306 0.000 1.901 191 H CB -1.778 28.155 29.762 0.285 0.000 2.257 191 H HN 0.007 nan 8.280 nan 0.000 0.961 192 S N 1.336 117.296 115.700 0.434 0.000 2.855 192 S HA 0.263 4.735 4.470 0.003 0.000 0.249 192 S C -0.641 174.175 174.600 0.359 0.000 1.033 192 S CA -0.239 58.117 58.200 0.260 0.000 1.038 192 S CB 0.421 63.690 63.200 0.113 0.000 0.960 192 S HN 0.281 nan 8.310 nan 0.000 0.548 193 N N -0.040 118.947 118.700 0.477 0.000 2.265 193 N HA 0.597 5.339 4.740 0.003 0.000 0.300 193 N C 0.525 176.195 175.510 0.268 0.000 1.148 193 N CA 0.050 53.290 53.050 0.315 0.000 0.772 193 N CB 1.777 40.362 38.487 0.164 0.000 1.434 193 N HN 0.095 nan 8.380 nan 0.000 0.481 194 G N -0.248 108.582 108.800 0.050 0.000 2.157 194 G HA2 -0.318 3.644 3.960 0.003 0.000 0.248 194 G HA3 -0.318 3.644 3.960 0.003 0.000 0.248 194 G C 0.260 175.119 174.900 -0.068 0.000 0.979 194 G CA 0.041 44.979 45.100 -0.270 0.000 0.650 194 G HN 0.623 nan 8.290 nan 0.000 0.529 195 Y N 0.817 121.186 120.300 0.115 0.000 2.561 195 Y HA 0.161 4.713 4.550 0.003 0.000 0.291 195 Y C 2.828 178.786 175.900 0.097 0.000 1.141 195 Y CA 1.521 59.708 58.100 0.144 0.000 1.303 195 Y CB 0.082 38.615 38.460 0.121 0.000 1.015 195 Y HN 0.389 nan 8.280 nan 0.000 0.547 196 S N 0.159 115.949 115.700 0.150 0.000 2.356 196 S HA -0.180 4.291 4.470 0.003 0.000 0.223 196 S C 2.060 176.702 174.600 0.070 0.000 1.032 196 S CA 1.270 59.525 58.200 0.091 0.000 1.005 196 S CB -0.489 62.740 63.200 0.049 0.000 0.867 196 S HN 0.416 nan 8.310 nan 0.000 0.449 197 L N 1.780 123.021 121.223 0.030 0.000 2.056 197 L HA 0.044 4.385 4.340 0.003 0.000 0.207 197 L C 2.284 179.234 176.870 0.133 0.000 1.078 197 L CA 1.537 56.407 54.840 0.050 0.000 0.749 197 L CB -0.894 41.150 42.059 -0.024 0.000 0.901 197 L HN 0.211 nan 8.230 nan 0.000 0.433 198 V N -0.001 120.011 119.914 0.163 0.000 2.282 198 V HA -0.334 3.788 4.120 0.003 0.000 0.249 198 V C 2.778 178.961 176.094 0.147 0.000 1.057 198 V CA 2.212 64.604 62.300 0.153 0.000 1.032 198 V CB -0.699 31.131 31.823 0.012 0.000 0.645 198 V HN 0.457 nan 8.190 nan 0.000 0.447 199 R N -0.349 120.239 120.500 0.147 0.000 2.092 199 R HA -0.161 4.180 4.340 0.003 0.000 0.231 199 R C 2.455 178.813 176.300 0.097 0.000 1.119 199 R CA 1.515 57.692 56.100 0.129 0.000 0.970 199 R CB -0.288 30.087 30.300 0.125 0.000 0.864 199 R HN 0.494 nan 8.270 nan 0.000 0.440 200 K N 1.078 121.528 120.400 0.083 0.000 2.032 200 K HA -0.144 4.178 4.320 0.003 0.000 0.209 200 K C 2.004 178.638 176.600 0.056 0.000 1.048 200 K CA 1.368 57.691 56.287 0.060 0.000 0.927 200 K CB -0.091 32.438 32.500 0.049 0.000 0.712 200 K HN 0.073 nan 8.250 nan 0.000 0.441 201 I N 1.155 121.767 120.570 0.069 0.000 2.163 201 I HA -0.329 3.843 4.170 0.003 0.000 0.243 201 I C 2.230 178.380 176.117 0.054 0.000 1.085 201 I CA 1.265 62.592 61.300 0.046 0.000 1.347 201 I CB -0.247 37.786 38.000 0.055 0.000 1.044 201 I HN 0.208 nan 8.210 nan 0.000 0.408 202 L N 0.133 121.420 121.223 0.107 0.000 2.083 202 L HA -0.210 4.131 4.340 0.003 0.000 0.209 202 L C 2.509 179.430 176.870 0.084 0.000 1.083 202 L CA 1.446 56.363 54.840 0.127 0.000 0.752 202 L CB -0.599 41.550 42.059 0.150 0.000 0.899 202 L HN 0.272 nan 8.230 nan 0.000 0.433 203 E N -0.373 119.868 120.200 0.068 0.000 2.051 203 E HA -0.185 4.167 4.350 0.003 0.000 0.192 203 E C 2.270 178.892 176.600 0.035 0.000 0.991 203 E CA 1.352 57.782 56.400 0.050 0.000 0.799 203 E CB -0.047 29.680 29.700 0.046 0.000 0.748 203 E HN 0.245 nan 8.360 nan 0.000 0.449 204 V N 1.253 121.183 119.914 0.027 0.000 2.453 204 V HA -0.192 3.930 4.120 0.003 0.000 0.247 204 V C 2.315 178.411 176.094 0.004 0.000 1.048 204 V CA 1.906 64.213 62.300 0.011 0.000 1.049 204 V CB -0.308 31.517 31.823 0.003 0.000 0.672 204 V HN 0.326 nan 8.190 nan 0.000 0.457 205 S N -1.202 114.498 115.700 0.000 0.000 2.562 205 S HA 0.002 4.474 4.470 0.003 0.000 0.221 205 S C 0.920 175.531 174.600 0.017 0.000 0.975 205 S CA 0.024 58.216 58.200 -0.013 0.000 0.918 205 S CB -0.418 62.750 63.200 -0.053 0.000 0.772 205 S HN 0.596 nan 8.310 nan 0.000 0.531 206 K N 1.038 121.459 120.400 0.034 0.000 3.071 206 K HA -0.170 4.151 4.320 0.003 0.000 0.262 206 K C 0.204 176.845 176.600 0.068 0.000 0.977 206 K CA 0.257 56.572 56.287 0.046 0.000 0.721 206 K CB -2.339 30.180 32.500 0.033 0.000 1.293 206 K HN 0.684 nan 8.250 nan 0.000 0.475 207 A N 1.461 124.342 122.820 0.101 0.000 2.511 207 A HA 0.033 4.355 4.320 0.003 0.000 0.242 207 A C 0.281 177.949 177.584 0.141 0.000 1.069 207 A CA -0.034 52.102 52.037 0.165 0.000 0.763 207 A CB 0.339 19.524 19.000 0.309 0.000 1.001 207 A HN 0.316 nan 8.150 nan 0.000 0.498 208 D N 1.716 122.199 120.400 0.138 0.000 2.352 208 D HA 0.138 4.779 4.640 0.003 0.000 0.245 208 D C 0.873 177.220 176.300 0.078 0.000 1.224 208 D CA 0.126 54.181 54.000 0.092 0.000 0.879 208 D CB 0.553 41.399 40.800 0.077 0.000 1.057 208 D HN 0.504 nan 8.370 nan 0.000 0.491 209 K N 2.469 122.897 120.400 0.048 0.000 2.442 209 K HA -0.031 4.291 4.320 0.003 0.000 0.198 209 K C 0.833 177.415 176.600 -0.030 0.000 1.042 209 K CA 0.339 56.625 56.287 -0.000 0.000 0.958 209 K CB 0.280 32.783 32.500 0.005 0.000 0.766 209 K HN 0.339 nan 8.250 nan 0.000 0.474 210 N N 1.916 120.611 118.700 -0.009 0.000 2.463 210 N HA -0.072 4.669 4.740 0.003 0.000 0.181 210 N C 0.085 175.583 175.510 -0.020 0.000 1.078 210 N CA 0.371 53.410 53.050 -0.018 0.000 0.902 210 N CB 0.070 38.554 38.487 -0.004 0.000 0.970 210 N HN 0.471 nan 8.380 nan 0.000 0.451 211 E N 1.173 121.367 120.200 -0.010 0.000 2.413 211 E HA 0.060 4.412 4.350 0.003 0.000 0.263 211 E C -0.469 176.105 176.600 -0.043 0.000 1.015 211 E CA -0.054 56.345 56.400 -0.001 0.000 0.916 211 E CB 0.761 30.494 29.700 0.055 0.000 0.947 211 E HN 0.031 nan 8.360 nan 0.000 0.440 212 R N 1.745 122.233 120.500 -0.021 0.000 2.404 212 R HA 0.492 4.833 4.340 0.003 0.000 0.291 212 R C -0.769 175.519 176.300 -0.021 0.000 1.025 212 R CA -0.831 55.255 56.100 -0.023 0.000 0.991 212 R CB 0.898 31.192 30.300 -0.010 0.000 1.053 212 R HN 0.513 nan 8.270 nan 0.000 0.479 213 L N 1.573 122.797 121.223 0.002 0.000 2.476 213 L HA 0.427 4.769 4.340 0.003 0.000 0.269 213 L C -0.397 176.542 176.870 0.115 0.000 0.965 213 L CA 0.164 54.995 54.840 -0.016 0.000 0.845 213 L CB 1.881 43.797 42.059 -0.238 0.000 1.259 213 L HN 0.849 nan 8.230 nan 0.000 0.403 214 A N 3.842 126.696 122.820 0.057 0.000 2.704 214 A HA 0.151 4.473 4.320 0.003 0.000 0.299 214 A C 1.563 179.194 177.584 0.079 0.000 1.507 214 A CA 1.557 53.638 52.037 0.073 0.000 0.776 214 A CB -2.203 16.843 19.000 0.078 0.000 1.027 214 A HN 2.645 nan 8.150 nan 0.000 0.475 215 G N -2.267 106.557 108.800 0.039 0.000 2.179 215 G HA2 -0.236 3.726 3.960 0.003 0.000 0.260 215 G HA3 -0.236 3.726 3.960 0.003 0.000 0.260 215 G C 0.036 174.907 174.900 -0.049 0.000 0.977 215 G CA 1.190 46.289 45.100 -0.002 0.000 0.641 215 G HN 1.304 nan 8.290 nan 0.000 0.533 216 K N 0.076 120.432 120.400 -0.073 0.000 2.482 216 K HA 0.622 4.944 4.320 0.003 0.000 0.257 216 K C 0.445 176.953 176.600 -0.152 0.000 0.969 216 K CA -0.289 55.868 56.287 -0.216 0.000 0.842 216 K CB 1.674 33.841 32.500 -0.554 0.000 1.359 216 K HN 0.277 nan 8.250 nan 0.000 0.441 217 T N -1.374 113.087 114.554 -0.154 0.000 2.860 217 T HA 0.143 4.494 4.350 0.003 0.000 0.299 217 T C 1.583 176.233 174.700 -0.085 0.000 1.045 217 T CA -0.650 61.389 62.100 -0.101 0.000 1.071 217 T CB 0.342 69.156 68.868 -0.090 0.000 0.985 217 T HN 0.357 nan 8.240 nan 0.000 0.537 218 I N 2.008 122.489 120.570 -0.149 0.000 2.208 218 I HA -0.102 4.070 4.170 0.003 0.000 0.245 218 I C 2.793 178.804 176.117 -0.177 0.000 1.097 218 I CA 2.011 63.128 61.300 -0.305 0.000 1.363 218 I CB -2.036 35.603 38.000 -0.602 0.000 1.051 218 I HN 0.985 nan 8.210 nan 0.000 0.413 219 G N 0.401 109.132 108.800 -0.117 0.000 2.440 219 G HA2 -0.248 3.713 3.960 0.003 0.000 0.218 219 G HA3 -0.248 3.713 3.960 0.003 0.000 0.218 219 G C 1.587 176.449 174.900 -0.063 0.000 1.154 219 G CA 0.644 45.705 45.100 -0.064 0.000 0.767 219 G HN 0.436 nan 8.290 nan 0.000 0.552 220 E N -0.283 119.854 120.200 -0.105 0.000 2.051 220 E HA -0.127 4.225 4.350 0.003 0.000 0.192 220 E C 2.327 178.842 176.600 -0.142 0.000 0.991 220 E CA 0.909 57.224 56.400 -0.141 0.000 0.799 220 E CB -0.204 29.372 29.700 -0.207 0.000 0.748 220 E HN 0.463 nan 8.360 nan 0.000 0.449 221 H N 0.219 119.210 119.070 -0.132 0.000 2.352 221 H HA -0.094 4.463 4.556 0.003 0.000 0.299 221 H C 2.230 177.497 175.328 -0.102 0.000 1.097 221 H CA 1.114 57.075 56.048 -0.146 0.000 1.311 221 H CB -0.037 29.576 29.762 -0.248 0.000 1.377 221 H HN 0.174 nan 8.280 nan 0.000 0.504 222 L N -0.216 121.033 121.223 0.043 0.000 2.240 222 L HA -0.095 4.246 4.340 0.003 0.000 0.211 222 L C 1.930 178.920 176.870 0.201 0.000 1.106 222 L CA 0.145 55.050 54.840 0.107 0.000 0.793 222 L CB 0.008 42.123 42.059 0.092 0.000 0.927 222 L HN 0.107 nan 8.230 nan 0.000 0.446 223 L N 0.231 121.505 121.223 0.085 0.000 2.591 223 L HA 0.263 4.604 4.340 0.003 0.000 0.228 223 L C 1.311 178.198 176.870 0.029 0.000 1.133 223 L CA -0.030 54.834 54.840 0.040 0.000 0.880 223 L CB -0.733 41.320 42.059 -0.011 0.000 1.033 223 L HN 0.022 nan 8.230 nan 0.000 0.450 224 A N 1.762 124.608 122.820 0.045 0.000 2.580 224 A HA 0.236 4.558 4.320 0.003 0.000 0.244 224 A C -2.080 175.541 177.584 0.063 0.000 1.045 224 A CA -0.647 51.413 52.037 0.038 0.000 0.761 224 A CB -0.968 18.065 19.000 0.055 0.000 0.962 224 A HN 0.137 nan 8.150 nan 0.000 0.512 225 P HA 0.123 nan 4.420 nan 0.000 0.271 225 P C 0.021 177.316 177.300 -0.009 0.000 1.218 225 P CA -0.050 63.048 63.100 -0.003 0.000 0.780 225 P CB 0.238 31.916 31.700 -0.036 0.000 0.901 226 T N 2.601 117.106 114.554 -0.081 0.000 2.905 226 T HA -0.041 4.311 4.350 0.003 0.000 0.299 226 T C 0.582 175.051 174.700 -0.387 0.000 1.024 226 T CA 0.432 62.309 62.100 -0.373 0.000 1.151 226 T CB -0.144 68.490 68.868 -0.391 0.000 0.987 226 T HN 0.284 nan 8.240 nan 0.000 0.535 227 K N 3.179 123.304 120.400 -0.459 0.000 2.401 227 K HA 0.219 4.540 4.320 0.003 0.000 0.278 227 K C -0.437 175.728 176.600 -0.724 0.000 1.018 227 K CA 0.067 56.107 56.287 -0.412 0.000 0.981 227 K CB 0.114 32.478 32.500 -0.226 0.000 0.933 227 K HN 0.490 nan 8.250 nan 0.000 0.477 228 I N 5.713 125.968 120.570 -0.526 0.000 2.336 228 I HA 0.125 4.296 4.170 0.003 0.000 0.292 228 I C -0.328 175.544 176.117 -0.408 0.000 0.991 228 I CA -0.596 60.440 61.300 -0.441 0.000 1.227 228 I CB 0.783 38.646 38.000 -0.229 0.000 1.366 228 I HN 0.699 nan 8.210 nan 0.000 0.466 229 Y N 5.439 125.707 120.300 -0.053 0.000 2.571 229 Y HA 0.228 4.779 4.550 0.002 0.000 0.275 229 Y C 1.490 177.373 175.900 -0.029 0.000 1.179 229 Y CA -0.290 57.792 58.100 -0.029 0.000 1.242 229 Y CB -0.107 38.332 38.460 -0.034 0.000 1.126 229 Y HN 0.507 nan 8.280 nan 0.000 0.524 230 I N 0.223 120.829 120.570 0.060 0.000 2.233 230 I HA -0.237 3.935 4.170 0.003 0.000 0.243 230 I C 2.406 178.551 176.117 0.047 0.000 1.093 230 I CA 1.287 62.614 61.300 0.043 0.000 1.380 230 I CB -0.787 37.220 38.000 0.012 0.000 1.067 230 I HN 0.205 nan 8.210 nan 0.000 0.413 231 K N 1.384 121.807 120.400 0.039 0.000 2.032 231 K HA -0.198 4.124 4.320 0.003 0.000 0.209 231 K C 2.378 179.008 176.600 0.050 0.000 1.048 231 K CA 2.335 58.644 56.287 0.037 0.000 0.927 231 K CB 0.036 32.553 32.500 0.029 0.000 0.712 231 K HN 0.387 nan 8.250 nan 0.000 0.441 232 S N -0.420 115.322 115.700 0.070 0.000 2.371 232 S HA -0.039 4.433 4.470 0.003 0.000 0.224 232 S C 2.237 176.875 174.600 0.062 0.000 1.029 232 S CA 0.898 59.142 58.200 0.074 0.000 0.978 232 S CB -0.879 62.382 63.200 0.101 0.000 0.833 232 S HN 0.474 nan 8.310 nan 0.000 0.466 233 G N 2.288 111.131 108.800 0.071 0.000 2.446 233 G HA2 -0.100 3.862 3.960 0.003 0.000 0.217 233 G HA3 -0.100 3.862 3.960 0.003 0.000 0.217 233 G C 1.492 176.415 174.900 0.038 0.000 1.168 233 G CA 1.075 46.202 45.100 0.045 0.000 0.771 233 G HN 0.499 nan 8.290 nan 0.000 0.551 234 L N -0.169 121.080 121.223 0.042 0.000 2.083 234 L HA -0.033 4.309 4.340 0.003 0.000 0.209 234 L C 2.803 179.692 176.870 0.032 0.000 1.083 234 L CA 1.484 56.347 54.840 0.038 0.000 0.752 234 L CB -0.292 41.792 42.059 0.041 0.000 0.899 234 L HN 0.192 nan 8.230 nan 0.000 0.433 235 K N 0.415 120.836 120.400 0.034 0.000 2.057 235 K HA -0.203 4.118 4.320 0.003 0.000 0.206 235 K C 2.002 178.627 176.600 0.041 0.000 1.050 235 K CA 1.150 57.455 56.287 0.030 0.000 0.935 235 K CB -0.266 32.255 32.500 0.035 0.000 0.715 235 K HN 0.036 nan 8.250 nan 0.000 0.439 236 L N 0.917 122.174 121.223 0.058 0.000 2.012 236 L HA -0.102 4.240 4.340 0.003 0.000 0.210 236 L C 1.862 178.780 176.870 0.078 0.000 1.073 236 L CA 1.716 56.611 54.840 0.092 0.000 0.748 236 L CB -0.306 41.783 42.059 0.052 0.000 0.891 236 L HN 0.270 nan 8.230 nan 0.000 0.431 237 I N -0.532 120.064 120.570 0.043 0.000 2.394 237 I HA -0.249 3.923 4.170 0.003 0.000 0.251 237 I C 2.509 178.637 176.117 0.017 0.000 1.136 237 I CA 1.021 62.341 61.300 0.033 0.000 1.425 237 I CB -0.552 37.466 38.000 0.030 0.000 1.079 237 I HN 0.371 nan 8.210 nan 0.000 0.425 238 A N 0.234 123.057 122.820 0.005 0.000 1.969 238 A HA -0.145 4.176 4.320 0.003 0.000 0.218 238 A C 2.106 179.652 177.584 -0.063 0.000 1.169 238 A CA 1.395 53.419 52.037 -0.021 0.000 0.635 238 A CB -0.296 18.692 19.000 -0.020 0.000 0.810 238 A HN 0.458 nan 8.150 nan 0.000 0.445 239 E N -1.667 118.475 120.200 -0.097 0.000 2.460 239 E HA 0.115 4.467 4.350 0.003 0.000 0.200 239 E C -0.373 175.873 176.600 -0.590 0.000 1.011 239 E CA 0.011 56.246 56.400 -0.275 0.000 0.912 239 E CB 0.292 29.840 29.700 -0.254 0.000 0.953 239 E HN 0.619 nan 8.360 nan 0.000 0.494 240 H N -0.041 119.016 119.070 -0.021 0.000 2.985 240 H HA 0.206 4.764 4.556 0.003 0.000 0.360 240 H C -0.936 174.371 175.328 -0.036 0.000 1.221 240 H CA -0.704 55.323 56.048 -0.035 0.000 1.121 240 H CB 1.576 31.306 29.762 -0.053 0.000 1.854 240 H HN -0.051 nan 8.280 nan 0.000 0.551 241 D N 2.488 122.940 120.400 0.086 0.000 2.422 241 D HA 0.130 4.772 4.640 0.003 0.000 0.227 241 D C 0.309 176.577 176.300 -0.053 0.000 1.190 241 D CA -0.180 53.846 54.000 0.042 0.000 0.905 241 D CB 0.721 41.566 40.800 0.075 0.000 1.034 241 D HN 0.190 nan 8.370 nan 0.000 0.507 242 I N 2.134 122.707 120.570 0.005 0.000 2.352 242 I HA 0.063 4.235 4.170 0.003 0.000 0.290 242 I C 1.512 177.678 176.117 0.082 0.000 1.036 242 I CA -0.264 61.014 61.300 -0.035 0.000 1.336 242 I CB 0.535 38.529 38.000 -0.009 0.000 1.407 242 I HN 0.356 nan 8.210 nan 0.000 0.497 243 H N 4.313 123.367 119.070 -0.027 0.000 2.465 243 H HA 0.444 5.001 4.556 0.002 0.000 0.289 243 H C 0.568 175.873 175.328 -0.039 0.000 1.022 243 H CA 0.266 56.296 56.048 -0.031 0.000 1.340 243 H CB 0.874 30.614 29.762 -0.036 0.000 1.437 243 H HN 0.732 nan 8.280 nan 0.000 0.539 244 A N 0.730 123.589 122.820 0.065 0.000 2.597 244 A HA 0.567 4.889 4.320 0.003 0.000 0.292 244 A C -1.731 175.829 177.584 -0.039 0.000 1.057 244 A CA -0.624 51.416 52.037 0.005 0.000 0.674 244 A CB 1.182 20.176 19.000 -0.010 0.000 1.278 244 A HN 0.119 nan 8.150 nan 0.000 0.416 245 I N 0.648 121.192 120.570 -0.044 0.000 2.619 245 I HA 0.577 4.749 4.170 0.003 0.000 0.292 245 I C -0.133 175.951 176.117 -0.056 0.000 1.100 245 I CA -0.631 60.628 61.300 -0.068 0.000 1.043 245 I CB 2.396 40.361 38.000 -0.059 0.000 1.239 245 I HN 0.540 nan 8.210 nan 0.000 0.420 246 S N 4.223 119.875 115.700 -0.079 0.000 2.519 246 S HA 0.336 4.807 4.470 0.003 0.000 0.309 246 S C -0.925 173.674 174.600 -0.001 0.000 1.100 246 S CA -0.496 57.674 58.200 -0.051 0.000 1.059 246 S CB 0.702 63.838 63.200 -0.106 0.000 1.008 246 S HN 0.672 nan 8.310 nan 0.000 0.478 247 H N 6.209 125.252 119.070 -0.045 0.000 2.723 247 H HA 0.299 4.857 4.556 0.003 0.000 0.294 247 H C -0.370 174.973 175.328 0.026 0.000 1.079 247 H CA -0.821 55.232 56.048 0.009 0.000 1.411 247 H CB 0.391 30.190 29.762 0.061 0.000 1.439 247 H HN 0.455 nan 8.280 nan 0.000 0.474 248 I N 7.201 127.721 120.570 -0.084 0.000 2.347 248 I HA -0.031 4.140 4.170 0.003 0.000 0.294 248 I C 1.261 177.270 176.117 -0.180 0.000 1.090 248 I CA 0.237 61.467 61.300 -0.117 0.000 1.314 248 I CB -0.079 37.890 38.000 -0.052 0.000 1.423 248 I HN 0.720 nan 8.210 nan 0.000 0.503 249 T N 2.620 117.067 114.554 -0.178 0.000 1.672 249 T HA 0.454 4.806 4.350 0.003 0.000 0.180 249 T C 0.695 175.378 174.700 -0.028 0.000 0.699 249 T CA -0.276 61.745 62.100 -0.131 0.000 1.153 249 T CB -0.162 68.585 68.868 -0.201 0.000 3.217 249 T HN 0.478 nan 8.240 nan 0.000 0.426 250 G N -0.501 108.289 108.800 -0.016 0.000 2.398 250 G HA2 0.423 4.385 3.960 0.003 0.000 0.246 250 G HA3 0.423 4.385 3.960 0.003 0.000 0.246 250 G C 1.109 176.008 174.900 -0.001 0.000 1.289 250 G CA 0.111 45.211 45.100 -0.000 0.000 0.869 250 G HN 1.934 nan 8.290 nan 0.000 0.543 251 G N 0.563 109.361 108.800 -0.004 0.000 2.175 251 G HA2 0.250 4.212 3.960 0.003 0.000 0.244 251 G HA3 0.250 4.212 3.960 0.003 0.000 0.244 251 G C 1.310 176.244 174.900 0.058 0.000 0.982 251 G CA 0.655 45.767 45.100 0.020 0.000 0.641 251 G HN 2.805 nan 8.290 nan 0.000 0.527 252 G N -1.265 107.561 108.800 0.043 0.000 2.750 252 G HA2 0.049 4.011 3.960 0.003 0.000 0.228 252 G HA3 0.049 4.011 3.960 0.003 0.000 0.228 252 G C 0.603 175.608 174.900 0.175 0.000 1.367 252 G CA 0.431 45.590 45.100 0.098 0.000 0.871 252 G HN 1.529 nan 8.290 nan 0.000 0.560 253 F N -0.489 119.501 119.950 0.066 0.000 2.085 253 F HA -0.138 4.391 4.527 0.003 0.000 0.299 253 F C 2.441 178.299 175.800 0.098 0.000 1.096 253 F CA 3.117 61.170 58.000 0.089 0.000 1.227 253 F CB -0.161 38.980 39.000 0.234 0.000 0.983 253 F HN 0.572 nan 8.300 nan 0.000 0.482 254 W N 1.429 122.925 121.300 0.326 0.000 2.418 254 W HA -0.172 4.490 4.660 0.003 0.000 0.292 254 W C 2.318 178.846 176.519 0.015 0.000 1.213 254 W CA 1.844 59.289 57.345 0.167 0.000 1.283 254 W CB -0.316 29.216 29.460 0.121 0.000 1.119 254 W HN 0.383 nan 8.180 nan 0.000 0.542 255 E N -0.715 119.586 120.200 0.169 0.000 2.318 255 E HA -0.099 4.253 4.350 0.003 0.000 0.193 255 E C 1.480 178.052 176.600 -0.047 0.000 0.998 255 E CA 0.838 57.270 56.400 0.054 0.000 0.859 255 E CB -0.514 29.232 29.700 0.077 0.000 0.812 255 E HN 0.051 nan 8.360 nan 0.000 0.492 256 N N 0.458 119.111 118.700 -0.078 0.000 2.415 256 N HA 0.095 4.837 4.740 0.003 0.000 0.174 256 N C 1.804 177.199 175.510 -0.191 0.000 1.048 256 N CA 0.395 53.376 53.050 -0.115 0.000 0.895 256 N CB 0.221 38.648 38.487 -0.100 0.000 1.036 256 N HN 0.236 nan 8.380 nan 0.000 0.449 257 I N 1.947 122.338 120.570 -0.299 0.000 2.208 257 I HA -0.186 3.985 4.170 0.003 0.000 0.245 257 I C -0.860 175.091 176.117 -0.278 0.000 1.097 257 I CA 1.375 62.450 61.300 -0.374 0.000 1.363 257 I CB -1.078 36.575 38.000 -0.577 0.000 1.051 257 I HN -0.004 nan 8.210 nan 0.000 0.413 258 P HA -0.109 nan 4.420 nan 0.000 0.231 258 P C 1.078 178.301 177.300 -0.128 0.000 1.158 258 P CA 1.049 64.040 63.100 -0.182 0.000 0.763 258 P CB -0.135 31.468 31.700 -0.163 0.000 0.805 259 R N -0.438 119.991 120.500 -0.119 0.000 2.189 259 R HA -0.051 4.291 4.340 0.003 0.000 0.223 259 R C 1.780 178.032 176.300 -0.081 0.000 1.092 259 R CA 1.338 57.388 56.100 -0.084 0.000 0.989 259 R CB -0.805 29.454 30.300 -0.069 0.000 0.876 259 R HN 0.244 nan 8.270 nan 0.000 0.457 260 V N -1.481 118.371 119.914 -0.104 0.000 3.623 260 V HA 0.180 4.301 4.120 0.003 0.000 0.271 260 V C 0.640 176.687 176.094 -0.078 0.000 1.248 260 V CA 0.433 62.680 62.300 -0.088 0.000 1.156 260 V CB -0.340 31.419 31.823 -0.106 0.000 0.870 260 V HN 0.023 nan 8.190 nan 0.000 0.453 261 L N 2.263 123.434 121.223 -0.086 0.000 2.264 261 L HA 0.527 4.869 4.340 0.003 0.000 0.289 261 L C -2.124 174.711 176.870 -0.059 0.000 1.044 261 L CA -1.804 52.989 54.840 -0.077 0.000 0.807 261 L CB 1.058 43.060 42.059 -0.095 0.000 1.192 261 L HN 0.106 nan 8.230 nan 0.000 0.425 262 P HA -0.013 nan 4.420 nan 0.000 0.270 262 P C -0.316 176.960 177.300 -0.040 0.000 1.223 262 P CA -0.423 62.651 63.100 -0.043 0.000 0.785 262 P CB 0.483 32.158 31.700 -0.041 0.000 0.923 263 E N 1.007 121.187 120.200 -0.034 0.000 2.481 263 E HA 0.101 4.452 4.350 0.003 0.000 0.263 263 E C 0.882 177.466 176.600 -0.027 0.000 0.992 263 E CA 0.878 57.261 56.400 -0.028 0.000 0.938 263 E CB -0.481 29.205 29.700 -0.023 0.000 0.933 263 E HN 0.760 nan 8.360 nan 0.000 0.453 264 G N 2.892 111.678 108.800 -0.024 0.000 2.143 264 G HA2 -0.267 3.695 3.960 0.003 0.000 0.248 264 G HA3 -0.267 3.695 3.960 0.003 0.000 0.248 264 G C 0.143 175.028 174.900 -0.025 0.000 0.991 264 G CA 0.631 45.718 45.100 -0.021 0.000 0.689 264 G HN 0.871 nan 8.290 nan 0.000 0.522 265 T N -2.618 111.915 114.554 -0.034 0.000 2.907 265 T HA 0.812 5.164 4.350 0.003 0.000 0.290 265 T C -0.533 174.134 174.700 -0.054 0.000 1.066 265 T CA -0.048 62.028 62.100 -0.040 0.000 1.012 265 T CB 2.675 71.517 68.868 -0.044 0.000 1.184 265 T HN 1.053 nan 8.240 nan 0.000 0.522 266 K N -0.186 120.178 120.400 -0.060 0.000 2.512 266 K HA 0.781 5.102 4.320 0.003 0.000 0.263 266 K C -1.220 175.321 176.600 -0.098 0.000 0.966 266 K CA -1.345 54.892 56.287 -0.083 0.000 0.851 266 K CB 2.170 34.633 32.500 -0.063 0.000 1.395 266 K HN 0.775 nan 8.250 nan 0.000 0.440 267 A N 1.888 124.622 122.820 -0.144 0.000 2.269 267 A HA 0.438 4.759 4.320 0.003 0.000 0.302 267 A C -0.482 177.032 177.584 -0.117 0.000 1.266 267 A CA -0.738 51.206 52.037 -0.155 0.000 0.894 267 A CB 0.375 19.232 19.000 -0.238 0.000 1.147 267 A HN 0.425 nan 8.150 nan 0.000 0.537 268 V N 5.397 125.272 119.914 -0.065 0.000 2.334 268 V HA 0.194 4.315 4.120 0.003 0.000 0.267 268 V C -0.118 175.985 176.094 0.014 0.000 1.040 268 V CA -0.417 61.874 62.300 -0.015 0.000 0.866 268 V CB 0.564 32.389 31.823 0.004 0.000 1.019 268 V HN 0.667 nan 8.190 nan 0.000 0.468 269 I N 3.669 124.274 120.570 0.059 0.000 2.342 269 I HA 0.256 4.428 4.170 0.003 0.000 0.291 269 I C 0.330 176.583 176.117 0.227 0.000 1.010 269 I CA -0.275 61.112 61.300 0.145 0.000 1.308 269 I CB 1.395 39.541 38.000 0.243 0.000 1.400 269 I HN 0.570 nan 8.210 nan 0.000 0.488 270 D N 5.134 125.686 120.400 0.252 0.000 2.359 270 D HA 0.160 4.802 4.640 0.003 0.000 0.250 270 D C 1.323 177.879 176.300 0.427 0.000 1.264 270 D CA -0.068 54.097 54.000 0.275 0.000 0.911 270 D CB 1.077 42.019 40.800 0.237 0.000 1.056 270 D HN 0.742 nan 8.370 nan 0.000 0.499 271 G N 3.514 112.514 108.800 0.334 0.000 2.559 271 G HA2 -0.202 3.759 3.960 0.003 0.000 0.216 271 G HA3 -0.202 3.759 3.960 0.003 0.000 0.216 271 G C 1.200 176.176 174.900 0.126 0.000 1.126 271 G CA 0.176 45.442 45.100 0.276 0.000 0.778 271 G HN 0.475 nan 8.290 nan 0.000 0.543 272 K N 0.860 121.350 120.400 0.150 0.000 2.459 272 K HA 0.024 4.346 4.320 0.003 0.000 0.193 272 K C 2.310 178.988 176.600 0.130 0.000 1.030 272 K CA 0.847 57.185 56.287 0.085 0.000 1.026 272 K CB 0.268 32.810 32.500 0.071 0.000 0.809 272 K HN 0.402 nan 8.250 nan 0.000 0.504 273 S N -0.167 115.719 115.700 0.310 0.000 2.548 273 S HA 0.011 4.483 4.470 0.003 0.000 0.215 273 S C 0.087 174.784 174.600 0.161 0.000 0.976 273 S CA -0.735 57.654 58.200 0.313 0.000 0.908 273 S CB -0.462 63.053 63.200 0.525 0.000 0.781 273 S HN 0.479 nan 8.310 nan 0.000 0.519 274 W N 0.111 121.338 121.300 -0.122 0.000 3.059 274 W HA 0.690 5.352 4.660 0.003 0.000 0.329 274 W C -1.692 174.793 176.519 -0.057 0.000 1.246 274 W CA -0.852 56.328 57.345 -0.274 0.000 1.190 274 W CB 0.516 29.704 29.460 -0.454 0.000 1.423 274 W HN -0.034 nan 8.180 nan 0.000 0.571 275 E N 2.324 122.372 120.200 -0.254 0.000 2.176 275 E HA 0.270 4.622 4.350 0.003 0.000 0.267 275 E C -0.782 175.788 176.600 -0.051 0.000 0.893 275 E CA -0.819 55.391 56.400 -0.316 0.000 0.761 275 E CB 0.764 30.368 29.700 -0.160 0.000 1.133 275 E HN 0.442 nan 8.360 nan 0.000 0.409 276 W N 4.494 125.591 121.300 -0.338 0.000 2.409 276 W HA 0.053 4.715 4.660 0.003 0.000 0.338 276 W C -1.976 174.628 176.519 0.142 0.000 1.273 276 W CA -1.614 55.739 57.345 0.013 0.000 1.299 276 W CB -0.689 28.746 29.460 -0.043 0.000 1.192 276 W HN 0.468 nan 8.180 nan 0.000 0.565 277 P HA -0.100 nan 4.420 nan 0.000 0.265 277 P C 1.005 178.457 177.300 0.253 0.000 1.187 277 P CA 0.136 63.444 63.100 0.348 0.000 0.766 277 P CB 0.708 32.632 31.700 0.373 0.000 0.820 278 V N 3.998 123.960 119.914 0.079 0.000 2.568 278 V HA -0.230 3.892 4.120 0.003 0.000 0.253 278 V C 1.855 177.906 176.094 -0.072 0.000 1.072 278 V CA 1.738 64.046 62.300 0.013 0.000 1.084 278 V CB -0.982 30.818 31.823 -0.039 0.000 0.676 278 V HN 0.503 nan 8.190 nan 0.000 0.469 279 I N -0.327 120.071 120.570 -0.286 0.000 2.361 279 I HA -0.183 3.989 4.170 0.003 0.000 0.251 279 I C 1.896 177.816 176.117 -0.330 0.000 1.133 279 I CA 1.860 62.901 61.300 -0.432 0.000 1.413 279 I CB -0.484 37.136 38.000 -0.633 0.000 1.073 279 I HN 0.346 nan 8.210 nan 0.000 0.424 280 F N 0.345 120.246 119.950 -0.083 0.000 2.206 280 F HA -0.137 4.391 4.527 0.003 0.000 0.298 280 F C 2.545 178.401 175.800 0.094 0.000 1.090 280 F CA 1.263 59.178 58.000 -0.142 0.000 1.323 280 F CB -1.045 37.818 39.000 -0.229 0.000 1.028 280 F HN 0.119 nan 8.300 nan 0.000 0.492 281 Q N -1.172 118.841 119.800 0.354 0.000 2.084 281 Q HA -0.252 4.090 4.340 0.003 0.000 0.202 281 Q C 2.099 178.188 176.000 0.149 0.000 0.978 281 Q CA 1.825 57.772 55.803 0.240 0.000 0.844 281 Q CB -0.648 28.171 28.738 0.135 0.000 0.898 281 Q HN 0.617 nan 8.270 nan 0.000 0.426 282 W N 1.416 122.683 121.300 -0.054 0.000 2.355 282 W HA -0.186 4.475 4.660 0.003 0.000 0.309 282 W C 1.629 178.106 176.519 -0.070 0.000 1.206 282 W CA 1.242 58.537 57.345 -0.084 0.000 1.284 282 W CB -0.191 29.184 29.460 -0.142 0.000 1.145 282 W HN 0.019 nan 8.180 nan 0.000 0.502 283 L N 0.308 121.647 121.223 0.192 0.000 2.042 283 L HA -0.290 4.051 4.340 0.003 0.000 0.210 283 L C 2.745 179.574 176.870 -0.069 0.000 1.076 283 L CA 2.083 56.937 54.840 0.024 0.000 0.749 283 L CB -1.096 40.943 42.059 -0.034 0.000 0.893 283 L HN 0.171 nan 8.230 nan 0.000 0.432 284 Q N 0.164 119.976 119.800 0.021 0.000 2.084 284 Q HA -0.240 4.101 4.340 0.003 0.000 0.202 284 Q C 2.004 177.965 176.000 -0.065 0.000 0.978 284 Q CA 1.777 57.606 55.803 0.043 0.000 0.844 284 Q CB 0.078 28.907 28.738 0.152 0.000 0.898 284 Q HN 0.514 nan 8.270 nan 0.000 0.426 285 E N 0.049 120.166 120.200 -0.139 0.000 2.028 285 E HA -0.186 4.166 4.350 0.003 0.000 0.190 285 E C 1.988 178.422 176.600 -0.278 0.000 0.984 285 E CA 1.118 57.404 56.400 -0.190 0.000 0.800 285 E CB 0.024 29.601 29.700 -0.204 0.000 0.758 285 E HN 0.067 nan 8.360 nan 0.000 0.448 286 K N 0.335 120.439 120.400 -0.493 0.000 2.097 286 K HA -0.090 4.232 4.320 0.003 0.000 0.206 286 K C 1.704 178.110 176.600 -0.322 0.000 1.049 286 K CA 1.483 57.427 56.287 -0.572 0.000 0.933 286 K CB -0.312 31.498 32.500 -1.150 0.000 0.717 286 K HN 0.177 nan 8.250 nan 0.000 0.442 287 G N -0.852 107.805 108.800 -0.237 0.000 3.088 287 G HA2 -0.081 3.881 3.960 0.003 0.000 0.217 287 G HA3 -0.081 3.881 3.960 0.003 0.000 0.217 287 G C -0.145 174.717 174.900 -0.063 0.000 1.159 287 G CA 0.232 45.265 45.100 -0.111 0.000 0.760 287 G HN 0.481 nan 8.290 nan 0.000 0.550 288 N N -0.785 117.869 118.700 -0.076 0.000 2.738 288 N HA -0.185 4.556 4.740 0.003 0.000 0.249 288 N C -0.453 175.048 175.510 -0.015 0.000 1.047 288 N CA 0.594 53.616 53.050 -0.047 0.000 0.707 288 N CB -1.376 37.085 38.487 -0.044 0.000 0.937 288 N HN 0.115 nan 8.380 nan 0.000 0.545 289 V N 0.605 120.522 119.914 0.006 0.000 2.472 289 V HA 0.515 4.637 4.120 0.003 0.000 0.290 289 V C 1.228 177.356 176.094 0.057 0.000 1.037 289 V CA -0.272 62.055 62.300 0.045 0.000 0.908 289 V CB 1.550 33.428 31.823 0.093 0.000 0.985 289 V HN 0.437 nan 8.190 nan 0.000 0.454 290 T N 0.442 115.034 114.554 0.063 0.000 2.898 290 T HA 0.074 4.426 4.350 0.003 0.000 0.301 290 T C 1.247 176.023 174.700 0.125 0.000 1.049 290 T CA 0.178 62.323 62.100 0.075 0.000 1.095 290 T CB 0.917 69.827 68.868 0.070 0.000 0.976 290 T HN 0.672 nan 8.240 nan 0.000 0.539 291 T N 0.721 115.351 114.554 0.127 0.000 2.788 291 T HA -0.148 4.204 4.350 0.003 0.000 0.268 291 T C 1.560 176.388 174.700 0.212 0.000 1.044 291 T CA 1.993 64.207 62.100 0.190 0.000 1.139 291 T CB -0.737 68.214 68.868 0.139 0.000 0.867 291 T HN 0.945 nan 8.240 nan 0.000 0.454 292 H N 0.967 120.073 119.070 0.060 0.000 2.319 292 H HA -0.100 4.458 4.556 0.003 0.000 0.297 292 H C 2.377 177.700 175.328 -0.009 0.000 1.097 292 H CA 2.219 58.257 56.048 -0.017 0.000 1.285 292 H CB -0.027 29.697 29.762 -0.063 0.000 1.368 292 H HN 0.476 nan 8.280 nan 0.000 0.495 293 E N -0.587 119.716 120.200 0.171 0.000 2.072 293 E HA -0.169 4.183 4.350 0.003 0.000 0.191 293 E C 2.009 178.626 176.600 0.028 0.000 0.985 293 E CA 1.060 57.513 56.400 0.088 0.000 0.801 293 E CB 0.079 29.837 29.700 0.096 0.000 0.750 293 E HN 0.432 nan 8.360 nan 0.000 0.452 294 M N -0.064 119.581 119.600 0.074 0.000 2.082 294 M HA -0.211 4.271 4.480 0.003 0.000 0.258 294 M C 2.060 178.309 176.300 -0.085 0.000 1.069 294 M CA 1.590 56.919 55.300 0.049 0.000 1.102 294 M CB -1.169 31.439 32.600 0.013 0.000 1.336 294 M HN 0.246 nan 8.290 nan 0.000 0.404 295 Y N 0.070 120.338 120.300 -0.054 0.000 2.352 295 Y HA -0.107 4.445 4.550 0.003 0.000 0.292 295 Y C 2.126 178.059 175.900 0.054 0.000 1.136 295 Y CA 1.204 59.283 58.100 -0.035 0.000 1.227 295 Y CB -0.357 38.099 38.460 -0.007 0.000 0.991 295 Y HN 0.232 nan 8.280 nan 0.000 0.545 296 R N -1.277 119.273 120.500 0.083 0.000 2.388 296 R HA 0.125 4.467 4.340 0.003 0.000 0.247 296 R C 0.906 177.190 176.300 -0.027 0.000 0.931 296 R CA 0.814 56.947 56.100 0.055 0.000 1.082 296 R CB 0.182 30.445 30.300 -0.061 0.000 1.135 296 R HN 0.175 nan 8.270 nan 0.000 0.525 297 T N -1.024 113.458 114.554 -0.120 0.000 3.176 297 T HA 0.241 4.592 4.350 0.003 0.000 0.259 297 T C -0.177 174.265 174.700 -0.430 0.000 0.978 297 T CA 0.290 62.171 62.100 -0.364 0.000 1.050 297 T CB 0.283 68.769 68.868 -0.637 0.000 1.136 297 T HN -0.130 nan 8.240 nan 0.000 0.465 298 F N 2.692 122.604 119.950 -0.065 0.000 2.541 298 F HA 0.402 4.930 4.527 0.003 0.000 0.331 298 F C 1.261 176.940 175.800 -0.201 0.000 1.057 298 F CA -1.749 56.183 58.000 -0.113 0.000 0.975 298 F CB 0.910 39.804 39.000 -0.176 0.000 1.246 298 F HN 0.021 nan 8.300 nan 0.000 0.484 299 N N -1.175 117.533 118.700 0.014 0.000 2.457 299 N HA -0.106 4.636 4.740 0.003 0.000 0.180 299 N C 0.550 175.884 175.510 -0.294 0.000 1.050 299 N CA 0.534 53.552 53.050 -0.053 0.000 0.906 299 N CB -0.477 38.012 38.487 0.002 0.000 0.968 299 N HN 0.502 nan 8.380 nan 0.000 0.445 300 C N -1.079 117.561 119.300 -1.099 0.000 4.297 300 C HA -0.008 4.453 4.460 0.003 0.000 0.290 300 C C 1.577 176.264 174.990 -0.506 0.000 1.444 300 C CA 0.502 58.636 59.018 -1.474 0.000 1.982 300 C CB -2.326 24.615 27.740 -1.331 0.000 1.276 300 C HN 1.004 nan 8.230 nan 0.000 0.797 301 G N -2.599 106.049 108.800 -0.253 0.000 2.201 301 G HA2 -0.053 3.909 3.960 0.003 0.000 0.212 301 G HA3 -0.053 3.909 3.960 0.003 0.000 0.212 301 G C -0.189 174.863 174.900 0.254 0.000 0.994 301 G CA 0.114 45.366 45.100 0.253 0.000 0.644 301 G HN 1.261 nan 8.290 nan 0.000 0.508 302 V N 1.623 121.603 119.914 0.110 0.000 2.334 302 V HA 0.660 4.782 4.120 0.003 0.000 0.281 302 V C 1.384 177.476 176.094 -0.003 0.000 1.016 302 V CA 0.438 62.741 62.300 0.004 0.000 0.832 302 V CB 0.977 32.729 31.823 -0.118 0.000 0.999 302 V HN 0.475 nan 8.190 nan 0.000 0.439 303 G N 4.902 113.732 108.800 0.050 0.000 2.492 303 G HA2 0.238 4.200 3.960 0.003 0.000 0.214 303 G HA3 0.238 4.200 3.960 0.003 0.000 0.214 303 G C 0.330 175.277 174.900 0.078 0.000 1.147 303 G CA 0.301 45.538 45.100 0.228 0.000 0.809 303 G HN 0.458 nan 8.290 nan 0.000 0.533 304 L N 0.714 121.795 121.223 -0.237 0.000 2.409 304 L HA 0.526 4.868 4.340 0.003 0.000 0.262 304 L C -1.213 175.455 176.870 -0.337 0.000 0.992 304 L CA -0.940 53.724 54.840 -0.294 0.000 0.817 304 L CB 2.719 44.484 42.059 -0.491 0.000 1.350 304 L HN -0.100 nan 8.230 nan 0.000 0.411 305 I N 3.308 123.703 120.570 -0.292 0.000 2.433 305 I HA 0.503 4.675 4.170 0.003 0.000 0.292 305 I C -0.457 175.508 176.117 -0.255 0.000 1.001 305 I CA -0.355 60.749 61.300 -0.327 0.000 1.119 305 I CB 2.143 39.940 38.000 -0.338 0.000 1.289 305 I HN 0.454 nan 8.210 nan 0.000 0.438 306 I N 4.576 124.992 120.570 -0.257 0.000 2.498 306 I HA 0.534 4.705 4.170 0.003 0.000 0.290 306 I C 0.035 176.043 176.117 -0.183 0.000 1.032 306 I CA -0.646 60.536 61.300 -0.197 0.000 1.073 306 I CB 2.255 40.135 38.000 -0.200 0.000 1.251 306 I HN 0.608 nan 8.210 nan 0.000 0.426 307 A N 7.945 130.683 122.820 -0.136 0.000 2.292 307 A HA 0.938 5.259 4.320 0.003 0.000 0.319 307 A C -0.623 176.860 177.584 -0.169 0.000 1.206 307 A CA -0.373 51.596 52.037 -0.113 0.000 0.835 307 A CB 0.844 19.819 19.000 -0.042 0.000 1.164 307 A HN 0.780 nan 8.150 nan 0.000 0.505 308 L N -0.199 120.878 121.223 -0.243 0.000 2.765 308 L HA 0.764 5.105 4.340 0.003 0.000 0.263 308 L C -3.186 173.484 176.870 -0.333 0.000 1.068 308 L CA -2.538 52.020 54.840 -0.471 0.000 0.903 308 L CB 1.704 43.562 42.059 -0.335 0.000 1.512 308 L HN 0.284 nan 8.230 nan 0.000 0.404 309 P HA 0.188 nan 4.420 nan 0.000 0.268 309 P C -0.286 176.959 177.300 -0.092 0.000 1.205 309 P CA -0.097 62.933 63.100 -0.116 0.000 0.771 309 P CB 0.703 32.369 31.700 -0.057 0.000 0.858 310 K N 1.787 122.157 120.400 -0.050 0.000 2.103 310 K HA -0.189 4.133 4.320 0.003 0.000 0.207 310 K C 1.202 177.777 176.600 -0.041 0.000 1.048 310 K CA 1.902 58.162 56.287 -0.045 0.000 0.930 310 K CB -0.316 32.172 32.500 -0.021 0.000 0.716 310 K HN 0.633 nan 8.250 nan 0.000 0.444 311 D N -0.054 120.330 120.400 -0.026 0.000 2.363 311 D HA -0.135 4.506 4.640 0.003 0.000 0.226 311 D C 1.109 177.398 176.300 -0.019 0.000 1.020 311 D CA 0.877 54.869 54.000 -0.014 0.000 0.892 311 D CB 0.018 40.820 40.800 0.003 0.000 0.900 311 D HN 0.250 nan 8.370 nan 0.000 0.531 312 Q N -0.707 119.062 119.800 -0.052 0.000 2.246 312 Q HA 0.380 4.722 4.340 0.003 0.000 0.222 312 Q C 1.823 177.698 176.000 -0.209 0.000 0.851 312 Q CA 0.288 56.035 55.803 -0.093 0.000 0.945 312 Q CB 0.735 29.440 28.738 -0.055 0.000 1.122 312 Q HN 0.329 nan 8.270 nan 0.000 0.508 313 A N 1.684 124.414 122.820 -0.149 0.000 1.902 313 A HA -0.213 4.108 4.320 0.003 0.000 0.217 313 A C 1.746 179.249 177.584 -0.134 0.000 1.181 313 A CA 1.515 53.459 52.037 -0.156 0.000 0.623 313 A CB -0.305 18.631 19.000 -0.107 0.000 0.818 313 A HN 0.248 nan 8.150 nan 0.000 0.443 314 N N 0.407 119.057 118.700 -0.084 0.000 2.142 314 N HA -0.068 4.674 4.740 0.003 0.000 0.186 314 N C 1.877 177.352 175.510 -0.059 0.000 1.023 314 N CA 1.515 54.538 53.050 -0.047 0.000 0.852 314 N CB -0.608 37.871 38.487 -0.013 0.000 0.998 314 N HN 0.462 nan 8.380 nan 0.000 0.424 315 A N 0.987 123.756 122.820 -0.085 0.000 1.902 315 A HA 0.026 4.347 4.320 0.003 0.000 0.217 315 A C 2.358 179.846 177.584 -0.159 0.000 1.181 315 A CA 1.899 53.899 52.037 -0.062 0.000 0.623 315 A CB -0.796 18.223 19.000 0.032 0.000 0.818 315 A HN 0.310 nan 8.150 nan 0.000 0.443 316 A N -0.578 122.001 122.820 -0.402 0.000 1.902 316 A HA 0.005 4.327 4.320 0.003 0.000 0.217 316 A C 2.235 179.732 177.584 -0.145 0.000 1.181 316 A CA 1.741 53.545 52.037 -0.389 0.000 0.623 316 A CB -0.986 17.744 19.000 -0.450 0.000 0.818 316 A HN 0.377 nan 8.150 nan 0.000 0.443 317 V N -0.051 119.798 119.914 -0.110 0.000 2.287 317 V HA -0.294 3.827 4.120 0.003 0.000 0.248 317 V C 3.075 179.173 176.094 0.006 0.000 1.053 317 V CA 2.103 64.382 62.300 -0.035 0.000 1.027 317 V CB -1.233 30.588 31.823 -0.002 0.000 0.646 317 V HN 0.627 nan 8.190 nan 0.000 0.447 318 A N -0.541 122.283 122.820 0.006 0.000 1.933 318 A HA -0.207 4.114 4.320 0.003 0.000 0.218 318 A C 2.259 179.866 177.584 0.039 0.000 1.175 318 A CA 2.144 54.200 52.037 0.030 0.000 0.628 318 A CB -0.545 18.474 19.000 0.031 0.000 0.814 318 A HN 0.536 nan 8.150 nan 0.000 0.444 319 L N -0.557 120.689 121.223 0.039 0.000 2.017 319 L HA -0.153 4.189 4.340 0.003 0.000 0.208 319 L C 2.425 179.325 176.870 0.051 0.000 1.073 319 L CA 1.570 56.446 54.840 0.059 0.000 0.745 319 L CB -0.284 41.835 42.059 0.101 0.000 0.894 319 L HN 0.418 nan 8.230 nan 0.000 0.432 320 L N -0.401 120.844 121.223 0.036 0.000 2.042 320 L HA -0.280 4.062 4.340 0.003 0.000 0.210 320 L C 2.734 179.644 176.870 0.067 0.000 1.076 320 L CA 1.632 56.499 54.840 0.045 0.000 0.749 320 L CB -0.587 41.483 42.059 0.019 0.000 0.893 320 L HN 0.397 nan 8.230 nan 0.000 0.432 321 Q N -0.467 119.373 119.800 0.067 0.000 2.084 321 Q HA -0.193 4.148 4.340 0.003 0.000 0.202 321 Q C 2.430 178.469 176.000 0.065 0.000 0.978 321 Q CA 1.572 57.421 55.803 0.077 0.000 0.844 321 Q CB -0.314 28.470 28.738 0.076 0.000 0.898 321 Q HN 0.571 nan 8.270 nan 0.000 0.426 322 A N 1.088 123.941 122.820 0.056 0.000 2.024 322 A HA -0.168 4.153 4.320 0.003 0.000 0.220 322 A C 1.545 179.158 177.584 0.049 0.000 1.164 322 A CA 1.208 53.274 52.037 0.049 0.000 0.643 322 A CB -0.107 18.919 19.000 0.044 0.000 0.806 322 A HN 0.169 nan 8.150 nan 0.000 0.451 323 E N -1.203 119.030 120.200 0.055 0.000 2.437 323 E HA 0.253 4.604 4.350 0.003 0.000 0.189 323 E C 1.066 177.704 176.600 0.063 0.000 1.054 323 E CA 0.576 57.009 56.400 0.055 0.000 0.874 323 E CB -0.181 29.554 29.700 0.058 0.000 1.011 323 E HN 0.773 nan 8.360 nan 0.000 0.474 324 G N 1.249 110.090 108.800 0.068 0.000 2.157 324 G HA2 -0.202 3.760 3.960 0.003 0.000 0.239 324 G HA3 -0.202 3.760 3.960 0.003 0.000 0.239 324 G C 0.141 175.103 174.900 0.102 0.000 0.982 324 G CA -0.183 44.962 45.100 0.074 0.000 0.650 324 G HN 0.148 nan 8.290 nan 0.000 0.527 325 E N 0.606 120.879 120.200 0.121 0.000 2.280 325 E HA 0.520 4.872 4.350 0.003 0.000 0.264 325 E C 0.153 176.855 176.600 0.169 0.000 1.064 325 E CA -0.213 56.287 56.400 0.167 0.000 0.900 325 E CB 0.805 30.608 29.700 0.171 0.000 1.123 325 E HN 0.104 nan 8.360 nan 0.000 0.418 326 T N 0.998 115.683 114.554 0.218 0.000 2.817 326 T HA 0.560 4.912 4.350 0.003 0.000 0.293 326 T C -0.363 174.528 174.700 0.317 0.000 0.964 326 T CA -0.295 61.965 62.100 0.266 0.000 1.085 326 T CB 0.624 69.677 68.868 0.307 0.000 0.921 326 T HN 0.498 nan 8.240 nan 0.000 0.502 327 A N 3.329 126.359 122.820 0.349 0.000 2.594 327 A HA 0.845 5.167 4.320 0.003 0.000 0.295 327 A C -1.900 175.944 177.584 0.433 0.000 1.071 327 A CA -1.141 51.058 52.037 0.271 0.000 0.685 327 A CB 1.351 20.394 19.000 0.071 0.000 1.285 327 A HN 1.014 nan 8.150 nan 0.000 0.405 328 W N -0.360 120.932 121.300 -0.013 0.000 3.161 328 W HA 0.587 5.248 4.660 0.003 0.000 0.314 328 W C -2.010 174.493 176.519 -0.027 0.000 1.245 328 W CA -1.032 56.313 57.345 -0.001 0.000 1.191 328 W CB 0.571 30.056 29.460 0.043 0.000 1.392 328 W HN 0.522 nan 8.180 nan 0.000 0.568 329 V N 3.937 123.927 119.914 0.126 0.000 2.439 329 V HA 0.056 4.178 4.120 0.003 0.000 0.271 329 V C 0.744 176.880 176.094 0.071 0.000 1.040 329 V CA 0.191 62.487 62.300 -0.007 0.000 1.002 329 V CB 0.770 32.612 31.823 0.032 0.000 1.000 329 V HN 0.740 nan 8.190 nan 0.000 0.477 330 I N 3.063 123.544 120.570 -0.149 0.000 3.854 330 I HA 0.448 4.620 4.170 0.003 0.000 0.312 330 I C 0.984 177.120 176.117 0.031 0.000 1.273 330 I CA 0.974 62.258 61.300 -0.026 0.000 1.298 330 I CB 0.520 38.314 38.000 -0.344 0.000 1.071 330 I HN 0.783 nan 8.210 nan 0.000 0.428 331 G N 0.808 109.588 108.800 -0.033 0.000 2.392 331 G HA2 0.271 4.233 3.960 0.003 0.000 0.260 331 G HA3 0.271 4.233 3.960 0.003 0.000 0.260 331 G C -1.668 173.207 174.900 -0.042 0.000 1.226 331 G CA -0.209 44.885 45.100 -0.011 0.000 0.913 331 G HN 0.271 nan 8.290 nan 0.000 0.483 332 E N -1.466 118.708 120.200 -0.043 0.000 2.423 332 E HA 0.607 4.959 4.350 0.003 0.000 0.280 332 E C -1.476 175.092 176.600 -0.053 0.000 1.030 332 E CA -1.042 55.330 56.400 -0.046 0.000 0.812 332 E CB 1.883 31.570 29.700 -0.022 0.000 1.313 332 E HN 0.467 nan 8.360 nan 0.000 0.456 333 I N 1.406 121.947 120.570 -0.049 0.000 2.325 333 I HA 0.537 4.708 4.170 0.003 0.000 0.291 333 I C -0.161 175.937 176.117 -0.032 0.000 1.019 333 I CA -0.486 60.784 61.300 -0.049 0.000 1.302 333 I CB 1.220 39.194 38.000 -0.045 0.000 1.401 333 I HN 0.656 nan 8.210 nan 0.000 0.485 334 A N 5.104 127.905 122.820 -0.032 0.000 2.354 334 A HA 0.868 5.189 4.320 0.003 0.000 0.321 334 A C -0.091 177.480 177.584 -0.022 0.000 1.125 334 A CA -0.680 51.345 52.037 -0.021 0.000 0.799 334 A CB 1.307 20.299 19.000 -0.014 0.000 1.293 334 A HN 0.771 nan 8.150 nan 0.000 0.452 335 A N 0.108 122.919 122.820 -0.015 0.000 2.498 335 A HA 0.541 4.863 4.320 0.003 0.000 0.239 335 A C 0.512 178.089 177.584 -0.012 0.000 1.068 335 A CA 0.601 52.630 52.037 -0.014 0.000 0.766 335 A CB -0.243 18.752 19.000 -0.009 0.000 1.003 335 A HN 2.253 nan 8.150 nan 0.000 0.497 336 A N 2.580 125.392 122.820 -0.014 0.000 2.374 336 A HA 0.645 4.966 4.320 0.003 0.000 0.317 336 A C 0.055 177.636 177.584 -0.005 0.000 1.094 336 A CA -0.629 51.402 52.037 -0.010 0.000 0.765 336 A CB 0.693 19.683 19.000 -0.017 0.000 1.268 336 A HN 1.159 nan 8.150 nan 0.000 0.438 337 N N 0.550 119.251 118.700 0.001 0.000 2.379 337 N HA 0.227 4.969 4.740 0.003 0.000 0.260 337 N C 0.819 176.331 175.510 0.005 0.000 1.254 337 N CA 0.186 53.238 53.050 0.004 0.000 0.958 337 N CB 0.234 38.725 38.487 0.007 0.000 1.208 337 N HN 0.316 nan 8.380 nan 0.000 0.532 338 S N -0.054 115.649 115.700 0.005 0.000 2.370 338 S HA -0.206 4.266 4.470 0.003 0.000 0.226 338 S C 1.237 175.844 174.600 0.011 0.000 1.033 338 S CA 1.662 59.866 58.200 0.006 0.000 1.011 338 S CB -0.791 62.413 63.200 0.006 0.000 0.852 338 S HN 0.700 nan 8.310 nan 0.000 0.457 339 N N 1.418 120.127 118.700 0.015 0.000 2.300 339 N HA -0.019 4.723 4.740 0.003 0.000 0.179 339 N C 0.728 176.255 175.510 0.029 0.000 1.016 339 N CA 0.714 53.777 53.050 0.022 0.000 0.876 339 N CB -0.025 38.476 38.487 0.023 0.000 0.979 339 N HN 0.696 nan 8.380 nan 0.000 0.432 340 E N 0.887 121.103 120.200 0.027 0.000 2.345 340 E HA 0.450 4.801 4.350 0.003 0.000 0.259 340 E C -0.522 176.102 176.600 0.041 0.000 1.117 340 E CA -0.936 55.487 56.400 0.037 0.000 0.913 340 E CB 0.904 30.623 29.700 0.032 0.000 1.057 340 E HN 0.032 nan 8.360 nan 0.000 0.432 341 A N 1.725 124.586 122.820 0.068 0.000 2.498 341 A HA -0.045 4.276 4.320 0.003 0.000 0.239 341 A C 0.737 178.320 177.584 -0.000 0.000 1.068 341 A CA -0.003 52.083 52.037 0.082 0.000 0.766 341 A CB 0.171 19.287 19.000 0.192 0.000 1.003 341 A HN 0.804 nan 8.150 nan 0.000 0.497 342 Q N 0.284 120.049 119.800 -0.058 0.000 2.435 342 Q HA 0.094 4.435 4.340 0.003 0.000 0.207 342 Q C -0.472 175.382 176.000 -0.243 0.000 0.956 342 Q CA 0.513 56.239 55.803 -0.130 0.000 0.917 342 Q CB 0.138 28.796 28.738 -0.134 0.000 0.997 342 Q HN 0.524 nan 8.270 nan 0.000 0.497 343 V N 0.899 120.592 119.914 -0.369 0.000 2.531 343 V HA 0.326 4.447 4.120 0.003 0.000 0.301 343 V C -0.724 175.182 176.094 -0.314 0.000 1.034 343 V CA -0.822 61.138 62.300 -0.567 0.000 0.865 343 V CB 1.890 32.932 31.823 -1.302 0.000 0.995 343 V HN 0.060 nan 8.190 nan 0.000 0.424 344 E N 4.483 124.604 120.200 -0.131 0.000 2.241 344 E HA 0.557 4.908 4.350 0.003 0.000 0.263 344 E C -1.508 175.157 176.600 0.109 0.000 0.882 344 E CA -0.629 55.807 56.400 0.060 0.000 0.769 344 E CB 1.698 31.425 29.700 0.044 0.000 1.185 344 E HN 0.685 nan 8.360 nan 0.000 0.415 345 I N 5.024 125.720 120.570 0.210 0.000 2.315 345 I HA 0.293 4.465 4.170 0.003 0.000 0.291 345 I C -0.116 176.102 176.117 0.167 0.000 1.006 345 I CA -0.607 60.828 61.300 0.224 0.000 1.265 345 I CB 0.615 38.777 38.000 0.270 0.000 1.387 345 I HN 0.523 nan 8.210 nan 0.000 0.475 346 N N 0.000 118.790 118.700 0.150 0.000 1.763 346 N HA 0.000 4.742 4.740 0.003 0.000 0.220 346 N CA 0.000 53.116 53.050 0.111 0.000 0.885 346 N CB 0.000 38.538 38.487 0.085 0.000 1.341 346 N HN 0.000 nan 8.380 nan 0.000 0.667