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 3hws_1_F DATA FIRST_RESID 63 DATA SEQUENCE ALPTPHEIRN HLDDYVIGQE QAKKVLAVAV YNHYKRLRNG DTSNGVELGK DATA SEQUENCE XNILLIGPTG SGKTLLAETL ARLLDVPFTM ADATTLTXXG YVGEDVENII DATA SEQUENCE QKLLQKCDYD VQKAQRGIVY IDQIDKISRK SXXXXXXRDV SGEGVQQALL DATA SEQUENCE KLIEGTVAAV PXXXXXXXXX XEFLQVDTSK ILFICGGAFA GLDKVISHRX DATA SEQUENCE XXXXXXXXXX XXXXXXXXAS EGELLAQVEP EDLIKFGLIP EFIGRLPVVA DATA SEQUENCE TLNELSEEAL IQILKEPKNA LTKQYQALFN LEGVDLEFRD EALDAIAKKA DATA SEQUENCE MARKTGARGL RSIVEAALLD TMYDLPSMED VEKVVIDESV IDGQSEPLLI DATA SEQUENCE YG 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 63 A HA 0.000 nan 4.320 nan 0.000 0.244 63 A C 0.000 177.566 177.584 -0.030 0.000 1.274 63 A CA 0.000 52.004 52.037 -0.056 0.000 0.836 63 A CB 0.000 18.939 19.000 -0.101 0.000 0.831 64 L N -0.060 121.129 121.223 -0.057 0.000 3.762 64 L HA -0.087 4.252 4.340 -0.000 0.000 0.460 64 L C -2.448 174.507 176.870 0.142 0.000 1.255 64 L CA 0.859 55.709 54.840 0.016 0.000 0.783 64 L CB -2.243 39.820 42.059 0.007 0.000 1.600 64 L HN 0.502 nan 8.230 nan 0.000 0.862 65 P HA 0.271 nan 4.420 nan 0.000 0.269 65 P C -0.035 177.345 177.300 0.133 0.000 1.215 65 P CA 0.268 63.422 63.100 0.089 0.000 0.780 65 P CB 0.373 32.085 31.700 0.020 0.000 0.898 66 T N -0.090 114.460 114.554 -0.008 0.000 2.900 66 T HA 0.112 4.462 4.350 -0.000 0.000 0.307 66 T C -1.789 172.776 174.700 -0.226 0.000 1.065 66 T CA -1.204 60.723 62.100 -0.288 0.000 1.105 66 T CB -0.110 68.640 68.868 -0.196 0.000 0.979 66 T HN 0.189 nan 8.240 nan 0.000 0.544 67 P HA -0.148 nan 4.420 nan 0.000 0.217 67 P C 1.215 178.471 177.300 -0.073 0.000 1.151 67 P CA 1.371 64.378 63.100 -0.155 0.000 0.849 67 P CB -0.099 31.498 31.700 -0.171 0.000 0.787 68 H N -0.432 118.564 119.070 -0.124 0.000 2.353 68 H HA -0.101 4.455 4.556 -0.000 0.000 0.300 68 H C 1.927 177.232 175.328 -0.037 0.000 1.090 68 H CA 1.693 57.700 56.048 -0.068 0.000 1.327 68 H CB -0.139 29.582 29.762 -0.069 0.000 1.383 68 H HN 0.230 nan 8.280 nan 0.000 0.508 69 E N -0.147 120.104 120.200 0.084 0.000 2.072 69 E HA -0.135 4.215 4.350 -0.000 0.000 0.191 69 E C 2.233 178.863 176.600 0.049 0.000 0.985 69 E CA 1.091 57.527 56.400 0.060 0.000 0.801 69 E CB 0.036 29.758 29.700 0.037 0.000 0.750 69 E HN 0.502 nan 8.360 nan 0.000 0.452 70 I N 0.909 121.492 120.570 0.021 0.000 2.127 70 I HA -0.301 3.869 4.170 -0.000 0.000 0.241 70 I C 2.800 178.942 176.117 0.041 0.000 1.075 70 I CA 1.175 62.486 61.300 0.018 0.000 1.334 70 I CB -0.302 37.708 38.000 0.015 0.000 1.040 70 I HN 0.050 nan 8.210 nan 0.000 0.405 71 R N 1.089 121.591 120.500 0.002 0.000 2.081 71 R HA -0.183 4.157 4.340 -0.000 0.000 0.235 71 R C 2.111 178.421 176.300 0.017 0.000 1.131 71 R CA 1.667 57.760 56.100 -0.012 0.000 0.960 71 R CB -0.192 30.059 30.300 -0.081 0.000 0.856 71 R HN 0.383 nan 8.270 nan 0.000 0.436 72 N N 0.069 118.785 118.700 0.026 0.000 2.205 72 N HA -0.217 4.523 4.740 -0.000 0.000 0.186 72 N C 1.661 177.215 175.510 0.073 0.000 1.015 72 N CA 1.085 54.161 53.050 0.043 0.000 0.862 72 N CB -0.439 38.081 38.487 0.055 0.000 0.986 72 N HN 0.443 nan 8.380 nan 0.000 0.429 73 H N 0.953 120.030 119.070 0.011 0.000 2.428 73 H HA 0.094 4.649 4.556 -0.000 0.000 0.296 73 H C 2.046 177.401 175.328 0.044 0.000 1.062 73 H CA 0.593 56.657 56.048 0.027 0.000 1.350 73 H CB 0.035 29.793 29.762 -0.006 0.000 1.403 73 H HN 0.145 nan 8.280 nan 0.000 0.533 74 L N 0.423 121.732 121.223 0.144 0.000 2.201 74 L HA -0.144 4.196 4.340 -0.000 0.000 0.212 74 L C 2.119 179.019 176.870 0.050 0.000 1.105 74 L CA 0.984 55.873 54.840 0.082 0.000 0.775 74 L CB -0.266 41.822 42.059 0.049 0.000 0.913 74 L HN 0.153 nan 8.230 nan 0.000 0.440 75 D N 0.136 120.551 120.400 0.025 0.000 2.144 75 D HA -0.182 4.458 4.640 -0.000 0.000 0.199 75 D C 1.659 177.956 176.300 -0.005 0.000 0.984 75 D CA 1.127 55.130 54.000 0.006 0.000 0.834 75 D CB -0.084 40.714 40.800 -0.003 0.000 0.955 75 D HN 0.252 nan 8.370 nan 0.000 0.465 76 D N -1.200 119.190 120.400 -0.018 0.000 2.269 76 D HA -0.095 4.545 4.640 -0.000 0.000 0.208 76 D C 1.489 177.731 176.300 -0.097 0.000 0.963 76 D CA 0.653 54.612 54.000 -0.068 0.000 0.864 76 D CB -0.033 40.699 40.800 -0.113 0.000 0.936 76 D HN 0.330 nan 8.370 nan 0.000 0.505 77 Y N -0.436 119.775 120.300 -0.148 0.000 2.441 77 Y HA 0.212 4.762 4.550 -0.000 0.000 0.288 77 Y C 0.803 176.656 175.900 -0.077 0.000 1.118 77 Y CA 0.231 58.263 58.100 -0.114 0.000 1.215 77 Y CB 0.662 39.054 38.460 -0.113 0.000 1.118 77 Y HN -0.289 nan 8.280 nan 0.000 0.547 78 V N 1.368 121.334 119.914 0.087 0.000 2.680 78 V HA 0.325 4.444 4.120 -0.000 0.000 0.309 78 V C -0.413 175.686 176.094 0.008 0.000 1.052 78 V CA -1.242 61.078 62.300 0.034 0.000 0.908 78 V CB 2.251 34.092 31.823 0.030 0.000 1.001 78 V HN -0.042 nan 8.190 nan 0.000 0.431 79 I N 3.779 124.347 120.570 -0.004 0.000 2.428 79 I HA 0.662 4.832 4.170 -0.000 0.000 0.296 79 I C 1.004 177.117 176.117 -0.006 0.000 0.985 79 I CA 0.405 61.700 61.300 -0.009 0.000 1.260 79 I CB 1.372 39.363 38.000 -0.015 0.000 1.389 79 I HN 0.888 nan 8.210 nan 0.000 0.484 80 G N 4.562 113.358 108.800 -0.007 0.000 2.752 80 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.234 80 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.234 80 G C -0.227 174.669 174.900 -0.006 0.000 1.367 80 G CA -0.413 44.683 45.100 -0.007 0.000 0.879 80 G HN 0.728 nan 8.290 nan 0.000 0.563 81 Q N -1.670 118.126 119.800 -0.006 0.000 2.470 81 Q HA -0.148 4.191 4.340 -0.000 0.000 0.294 81 Q C 1.161 177.155 176.000 -0.011 0.000 1.356 81 Q CA 1.559 57.358 55.803 -0.006 0.000 0.805 81 Q CB -1.543 27.194 28.738 -0.002 0.000 1.157 81 Q HN 0.824 nan 8.270 nan 0.000 0.431 82 E N 0.511 120.702 120.200 -0.015 0.000 2.106 82 E HA -0.132 4.218 4.350 -0.000 0.000 0.192 82 E C 1.650 178.234 176.600 -0.027 0.000 0.984 82 E CA 0.939 57.325 56.400 -0.023 0.000 0.806 82 E CB 0.267 29.952 29.700 -0.025 0.000 0.750 82 E HN 0.467 nan 8.360 nan 0.000 0.458 83 Q N -0.012 119.776 119.800 -0.020 0.000 2.119 83 Q HA -0.026 4.314 4.340 -0.000 0.000 0.201 83 Q C 2.107 178.096 176.000 -0.018 0.000 0.972 83 Q CA 1.202 56.993 55.803 -0.020 0.000 0.847 83 Q CB -0.303 28.425 28.738 -0.016 0.000 0.903 83 Q HN 0.219 nan 8.270 nan 0.000 0.433 84 A N 1.489 124.301 122.820 -0.013 0.000 1.873 84 A HA -0.198 4.121 4.320 -0.000 0.000 0.215 84 A C 2.113 179.692 177.584 -0.010 0.000 1.186 84 A CA 1.572 53.603 52.037 -0.009 0.000 0.616 84 A CB -0.354 18.644 19.000 -0.004 0.000 0.823 84 A HN 0.260 nan 8.150 nan 0.000 0.442 85 K N -0.281 120.110 120.400 -0.014 0.000 2.044 85 K HA -0.214 4.105 4.320 -0.000 0.000 0.210 85 K C 2.218 178.804 176.600 -0.024 0.000 1.049 85 K CA 1.891 58.168 56.287 -0.016 0.000 0.927 85 K CB -0.194 32.293 32.500 -0.021 0.000 0.713 85 K HN 0.472 nan 8.250 nan 0.000 0.443 86 K N 0.849 121.227 120.400 -0.036 0.000 2.063 86 K HA -0.160 4.160 4.320 -0.000 0.000 0.208 86 K C 1.971 178.559 176.600 -0.021 0.000 1.048 86 K CA 1.355 57.615 56.287 -0.046 0.000 0.928 86 K CB 0.026 32.494 32.500 -0.053 0.000 0.713 86 K HN -0.043 nan 8.250 nan 0.000 0.442 87 V N 1.196 121.103 119.914 -0.010 0.000 2.307 87 V HA -0.249 3.870 4.120 -0.000 0.000 0.245 87 V C 2.227 178.330 176.094 0.015 0.000 1.045 87 V CA 1.416 63.717 62.300 0.002 0.000 1.024 87 V CB -0.391 31.431 31.823 -0.002 0.000 0.651 87 V HN 0.235 nan 8.190 nan 0.000 0.449 88 L N 0.533 121.764 121.223 0.012 0.000 2.042 88 L HA -0.164 4.176 4.340 -0.000 0.000 0.210 88 L C 2.623 179.517 176.870 0.041 0.000 1.076 88 L CA 2.277 57.131 54.840 0.023 0.000 0.749 88 L CB -1.217 40.850 42.059 0.013 0.000 0.893 88 L HN 0.298 nan 8.230 nan 0.000 0.432 89 A N -0.838 122.000 122.820 0.029 0.000 1.865 89 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 89 A C 2.360 179.999 177.584 0.092 0.000 1.191 89 A CA 2.179 54.241 52.037 0.042 0.000 0.623 89 A CB -1.017 17.978 19.000 -0.008 0.000 0.826 89 A HN 0.205 nan 8.150 nan 0.000 0.444 90 V N -0.137 119.820 119.914 0.071 0.000 2.270 90 V HA -0.220 3.900 4.120 -0.000 0.000 0.245 90 V C 3.071 179.257 176.094 0.154 0.000 1.043 90 V CA 1.949 64.318 62.300 0.114 0.000 1.014 90 V CB -1.468 30.396 31.823 0.068 0.000 0.645 90 V HN 0.622 nan 8.190 nan 0.000 0.447 91 A N -0.090 122.789 122.820 0.099 0.000 1.892 91 A HA -0.188 4.131 4.320 -0.000 0.000 0.218 91 A C 2.406 180.058 177.584 0.112 0.000 1.188 91 A CA 2.372 54.460 52.037 0.084 0.000 0.631 91 A CB -0.786 18.239 19.000 0.042 0.000 0.822 91 A HN 0.340 nan 8.150 nan 0.000 0.447 92 V N -1.637 118.356 119.914 0.132 0.000 2.307 92 V HA -0.249 3.871 4.120 -0.000 0.000 0.245 92 V C 2.308 178.587 176.094 0.308 0.000 1.045 92 V CA 2.033 64.445 62.300 0.187 0.000 1.024 92 V CB -1.038 30.902 31.823 0.194 0.000 0.651 92 V HN 0.692 nan 8.190 nan 0.000 0.449 93 Y N 2.196 122.591 120.300 0.158 0.000 2.070 93 Y HA -0.297 4.252 4.550 -0.000 0.000 0.280 93 Y C 2.553 178.536 175.900 0.139 0.000 1.148 93 Y CA 2.251 60.441 58.100 0.150 0.000 1.125 93 Y CB -0.548 37.965 38.460 0.088 0.000 0.975 93 Y HN 0.305 nan 8.280 nan 0.000 0.492 94 N N -0.511 118.278 118.700 0.148 0.000 2.094 94 N HA -0.267 4.472 4.740 -0.000 0.000 0.191 94 N C 1.786 177.276 175.510 -0.033 0.000 1.023 94 N CA 1.855 54.920 53.050 0.024 0.000 0.857 94 N CB -0.980 37.561 38.487 0.091 0.000 1.013 94 N HN 0.624 nan 8.380 nan 0.000 0.426 95 H N -0.527 118.494 119.070 -0.083 0.000 2.267 95 H HA -0.119 4.436 4.556 -0.000 0.000 0.297 95 H C 1.635 176.817 175.328 -0.243 0.000 1.080 95 H CA 1.954 57.890 56.048 -0.187 0.000 1.278 95 H CB -0.398 29.196 29.762 -0.279 0.000 1.365 95 H HN 0.324 nan 8.280 nan 0.000 0.489 96 Y N 0.100 120.357 120.300 -0.071 0.000 2.337 96 Y HA -0.042 4.508 4.550 -0.000 0.000 0.293 96 Y C 2.703 178.471 175.900 -0.220 0.000 1.123 96 Y CA 1.098 59.113 58.100 -0.142 0.000 1.201 96 Y CB 0.055 38.489 38.460 -0.044 0.000 1.011 96 Y HN 0.180 nan 8.280 nan 0.000 0.545 97 K N 0.772 121.063 120.400 -0.181 0.000 2.148 97 K HA -0.173 4.147 4.320 -0.000 0.000 0.204 97 K C 2.262 178.762 176.600 -0.167 0.000 1.050 97 K CA 1.006 57.139 56.287 -0.255 0.000 0.942 97 K CB -0.011 32.194 32.500 -0.493 0.000 0.724 97 K HN 0.175 nan 8.250 nan 0.000 0.446 98 R N 0.415 120.809 120.500 -0.175 0.000 2.200 98 R HA 0.036 4.376 4.340 -0.000 0.000 0.208 98 R C 1.974 178.170 176.300 -0.174 0.000 1.033 98 R CA 0.328 56.337 56.100 -0.151 0.000 1.000 98 R CB 0.082 30.298 30.300 -0.139 0.000 0.906 98 R HN 0.187 nan 8.270 nan 0.000 0.462 99 L N 0.293 121.375 121.223 -0.236 0.000 2.023 99 L HA -0.093 4.246 4.340 -0.000 0.000 0.205 99 L C 2.675 179.483 176.870 -0.104 0.000 1.073 99 L CA 1.179 55.892 54.840 -0.212 0.000 0.745 99 L CB -0.493 41.399 42.059 -0.277 0.000 0.900 99 L HN 0.142 nan 8.230 nan 0.000 0.435 100 R N 1.097 121.555 120.500 -0.071 0.000 2.122 100 R HA -0.226 4.114 4.340 -0.000 0.000 0.236 100 R C 1.982 178.255 176.300 -0.044 0.000 1.129 100 R CA 2.391 58.466 56.100 -0.041 0.000 0.925 100 R CB -0.575 29.704 30.300 -0.035 0.000 0.850 100 R HN 0.344 nan 8.270 nan 0.000 0.431 101 N N -0.421 118.247 118.700 -0.053 0.000 2.142 101 N HA 0.049 4.789 4.740 -0.000 0.000 0.186 101 N C 0.487 175.971 175.510 -0.043 0.000 1.023 101 N CA 1.511 54.535 53.050 -0.043 0.000 0.852 101 N CB -0.461 38.000 38.487 -0.044 0.000 0.998 101 N HN 0.549 nan 8.380 nan 0.000 0.424 102 G N 0.736 109.500 108.800 -0.060 0.000 2.721 102 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.686 102 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.686 102 G C 0.178 175.049 174.900 -0.048 0.000 1.236 102 G CA 0.186 45.252 45.100 -0.056 0.000 0.786 102 G HN 0.378 nan 8.290 nan 0.000 0.616 103 D N -0.652 119.719 120.400 -0.047 0.000 2.178 103 D HA 0.030 4.670 4.640 -0.000 0.000 0.202 103 D C 1.730 178.014 176.300 -0.025 0.000 0.974 103 D CA 1.848 55.826 54.000 -0.036 0.000 0.841 103 D CB -0.271 40.510 40.800 -0.033 0.000 0.953 103 D HN 1.086 nan 8.370 nan 0.000 0.478 104 T N -2.484 112.056 114.554 -0.023 0.000 2.856 104 T HA 0.435 4.784 4.350 -0.000 0.000 0.306 104 T C 0.373 175.064 174.700 -0.015 0.000 1.062 104 T CA -0.129 61.961 62.100 -0.017 0.000 1.083 104 T CB 0.728 69.588 68.868 -0.014 0.000 0.984 104 T HN 0.342 nan 8.240 nan 0.000 0.542 105 S N 1.820 117.513 115.700 -0.012 0.000 3.960 105 S HA -0.158 4.312 4.470 -0.000 0.000 0.671 105 S C 0.635 175.229 174.600 -0.010 0.000 1.405 105 S CA 0.040 58.234 58.200 -0.010 0.000 1.519 105 S CB -1.347 61.847 63.200 -0.010 0.000 0.362 105 S HN 1.386 nan 8.310 nan 0.000 1.244 106 N N -0.512 118.184 118.700 -0.007 0.000 2.961 106 N HA -0.190 4.550 4.740 -0.000 0.000 0.223 106 N C 0.850 176.357 175.510 -0.005 0.000 0.866 106 N CA 2.736 55.782 53.050 -0.006 0.000 1.030 106 N CB -1.614 36.869 38.487 -0.008 0.000 1.037 106 N HN 2.245 nan 8.380 nan 0.000 0.608 107 G N -1.549 107.247 108.800 -0.006 0.000 2.143 107 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.249 107 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.249 107 G C -0.058 174.839 174.900 -0.005 0.000 0.981 107 G CA 1.082 46.179 45.100 -0.005 0.000 0.665 107 G HN 1.490 nan 8.290 nan 0.000 0.528 108 V N -2.619 117.291 119.914 -0.006 0.000 2.925 108 V HA 0.927 5.047 4.120 -0.000 0.000 0.311 108 V C -0.411 175.678 176.094 -0.009 0.000 1.104 108 V CA -0.647 61.649 62.300 -0.007 0.000 0.954 108 V CB 2.016 33.836 31.823 -0.005 0.000 1.022 108 V HN 0.841 nan 8.190 nan 0.000 0.427 109 E N 3.404 123.598 120.200 -0.009 0.000 2.212 109 E HA 0.755 5.105 4.350 -0.000 0.000 0.268 109 E C -1.844 174.749 176.600 -0.011 0.000 0.902 109 E CA -1.019 55.374 56.400 -0.011 0.000 0.779 109 E CB 2.202 31.895 29.700 -0.011 0.000 1.172 109 E HN 0.591 nan 8.360 nan 0.000 0.409 110 L N 3.317 124.532 121.223 -0.015 0.000 2.333 110 L HA 0.414 4.754 4.340 -0.000 0.000 0.280 110 L C 1.200 178.062 176.870 -0.014 0.000 1.004 110 L CA -0.252 54.580 54.840 -0.013 0.000 0.820 110 L CB 1.835 43.885 42.059 -0.016 0.000 1.247 110 L HN 0.969 nan 8.230 nan 0.000 0.416 111 G N 1.488 110.280 108.800 -0.012 0.000 2.446 111 G HA2 0.106 4.066 3.960 -0.000 0.000 0.217 111 G HA3 0.106 4.066 3.960 -0.000 0.000 0.217 111 G C 0.862 175.754 174.900 -0.014 0.000 1.168 111 G CA 1.067 46.157 45.100 -0.015 0.000 0.771 111 G HN 0.950 nan 8.290 nan 0.000 0.551 115 I N 0.891 121.454 120.570 -0.011 0.000 2.530 115 I HA 0.493 4.663 4.170 -0.000 0.000 0.297 115 I C -0.622 175.506 176.117 0.018 0.000 1.011 115 I CA -1.091 60.210 61.300 0.002 0.000 1.107 115 I CB 1.984 39.995 38.000 0.020 0.000 1.285 115 I HN 0.299 nan 8.210 nan 0.000 0.436 116 L N 7.253 128.477 121.223 0.001 0.000 2.324 116 L HA 0.484 4.824 4.340 -0.000 0.000 0.274 116 L C -1.048 175.834 176.870 0.021 0.000 1.012 116 L CA -0.200 54.648 54.840 0.014 0.000 0.859 116 L CB 0.930 42.962 42.059 -0.045 0.000 1.224 116 L HN 0.492 nan 8.230 nan 0.000 0.429 117 L N 6.305 127.586 121.223 0.097 0.000 2.313 117 L HA 0.390 4.730 4.340 -0.000 0.000 0.282 117 L C -0.422 176.510 176.870 0.103 0.000 1.092 117 L CA 0.068 54.971 54.840 0.105 0.000 0.831 117 L CB 0.701 42.870 42.059 0.184 0.000 1.159 117 L HN 0.584 nan 8.230 nan 0.000 0.442 118 I N 3.801 124.388 120.570 0.029 0.000 2.437 118 I HA 0.560 4.730 4.170 -0.000 0.000 0.279 118 I C 0.307 176.453 176.117 0.049 0.000 1.028 118 I CA -0.236 61.075 61.300 0.018 0.000 1.142 118 I CB 1.537 39.429 38.000 -0.179 0.000 1.266 118 I HN 0.633 nan 8.210 nan 0.000 0.461 119 G N 5.755 114.617 108.800 0.103 0.000 2.698 119 G HA2 0.615 4.575 3.960 -0.000 0.000 0.293 119 G HA3 0.615 4.575 3.960 -0.000 0.000 0.293 119 G C -3.265 171.691 174.900 0.093 0.000 1.437 119 G CA -1.211 43.936 45.100 0.078 0.000 0.852 119 G HN 0.147 nan 8.290 nan 0.000 0.499 120 P HA 0.210 nan 4.420 nan 0.000 0.271 120 P C 0.308 177.648 177.300 0.066 0.000 1.238 120 P CA 0.072 63.212 63.100 0.065 0.000 0.794 120 P CB 0.335 32.064 31.700 0.048 0.000 0.959 121 T N 0.760 115.349 114.554 0.058 0.000 2.851 121 T HA 0.412 4.762 4.350 -0.000 0.000 0.298 121 T C 1.007 175.733 174.700 0.043 0.000 0.977 121 T CA 0.989 63.123 62.100 0.055 0.000 1.126 121 T CB -0.273 68.624 68.868 0.048 0.000 0.916 121 T HN 0.807 nan 8.240 nan 0.000 0.529 122 G N 2.299 111.124 108.800 0.042 0.000 2.171 122 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.238 122 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.238 122 G C 0.768 175.683 174.900 0.025 0.000 1.039 122 G CA 0.297 45.414 45.100 0.028 0.000 0.759 122 G HN 0.922 nan 8.290 nan 0.000 0.501 123 S N -1.798 113.920 115.700 0.031 0.000 2.502 123 S HA 0.494 4.964 4.470 -0.000 0.000 0.215 123 S C 1.938 176.549 174.600 0.017 0.000 1.009 123 S CA 1.210 59.425 58.200 0.026 0.000 0.908 123 S CB 0.867 64.088 63.200 0.036 0.000 0.801 123 S HN 2.262 nan 8.310 nan 0.000 0.505 124 G N 1.560 110.367 108.800 0.013 0.000 2.205 124 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.180 124 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.180 124 G C 0.776 175.656 174.900 -0.033 0.000 1.004 124 G CA 0.141 45.237 45.100 -0.007 0.000 0.670 124 G HN 0.393 nan 8.290 nan 0.000 0.496 125 K N 0.174 120.569 120.400 -0.009 0.000 2.015 125 K HA -0.163 4.156 4.320 -0.000 0.000 0.216 125 K C 2.517 178.978 176.600 -0.231 0.000 1.052 125 K CA 2.222 58.493 56.287 -0.026 0.000 0.937 125 K CB -0.580 31.990 32.500 0.116 0.000 0.719 125 K HN 0.362 nan 8.250 nan 0.000 0.446 126 T N 2.056 116.451 114.554 -0.266 0.000 2.720 126 T HA -0.150 4.200 4.350 -0.000 0.000 0.268 126 T C 1.871 176.368 174.700 -0.338 0.000 1.037 126 T CA 1.094 62.906 62.100 -0.479 0.000 1.144 126 T CB -0.283 68.490 68.868 -0.159 0.000 0.864 126 T HN 0.055 nan 8.240 nan 0.000 0.444 127 L N 0.790 121.904 121.223 -0.182 0.000 2.012 127 L HA -0.027 4.313 4.340 -0.000 0.000 0.210 127 L C 2.265 179.022 176.870 -0.187 0.000 1.073 127 L CA 1.532 56.292 54.840 -0.133 0.000 0.748 127 L CB -0.655 41.384 42.059 -0.034 0.000 0.891 127 L HN 0.264 nan 8.230 nan 0.000 0.431 128 L N -1.272 119.852 121.223 -0.165 0.000 2.012 128 L HA -0.244 4.096 4.340 -0.000 0.000 0.210 128 L C 2.670 179.412 176.870 -0.214 0.000 1.073 128 L CA 1.311 56.061 54.840 -0.150 0.000 0.748 128 L CB -1.050 40.956 42.059 -0.089 0.000 0.891 128 L HN 0.352 nan 8.230 nan 0.000 0.431 129 A N 0.053 122.703 122.820 -0.284 0.000 1.865 129 A HA -0.242 4.078 4.320 -0.000 0.000 0.217 129 A C 2.191 179.491 177.584 -0.474 0.000 1.191 129 A CA 1.905 53.787 52.037 -0.258 0.000 0.623 129 A CB -0.562 18.276 19.000 -0.270 0.000 0.826 129 A HN 0.474 nan 8.150 nan 0.000 0.444 130 E N -0.968 118.767 120.200 -0.775 0.000 2.077 130 E HA -0.147 4.203 4.350 -0.000 0.000 0.193 130 E C 2.136 178.380 176.600 -0.593 0.000 0.989 130 E CA 1.619 57.382 56.400 -1.062 0.000 0.800 130 E CB -0.417 28.808 29.700 -0.792 0.000 0.746 130 E HN 0.609 nan 8.360 nan 0.000 0.452 131 T N 1.918 116.195 114.554 -0.462 0.000 2.684 131 T HA -0.144 4.206 4.350 -0.000 0.000 0.267 131 T C 2.005 176.509 174.700 -0.327 0.000 1.036 131 T CA 0.871 62.687 62.100 -0.473 0.000 1.148 131 T CB -0.279 68.269 68.868 -0.534 0.000 0.863 131 T HN 0.093 nan 8.240 nan 0.000 0.436 132 L N 0.714 121.789 121.223 -0.247 0.000 2.043 132 L HA -0.209 4.131 4.340 -0.000 0.000 0.212 132 L C 3.000 179.772 176.870 -0.163 0.000 1.075 132 L CA 1.485 56.227 54.840 -0.165 0.000 0.752 132 L CB -0.687 41.327 42.059 -0.075 0.000 0.891 132 L HN 0.272 nan 8.230 nan 0.000 0.432 133 A N -0.076 122.644 122.820 -0.168 0.000 1.929 133 A HA -0.160 4.160 4.320 -0.000 0.000 0.216 133 A C 2.365 179.866 177.584 -0.139 0.000 1.176 133 A CA 1.200 53.180 52.037 -0.095 0.000 0.628 133 A CB -0.368 18.622 19.000 -0.016 0.000 0.816 133 A HN 0.326 nan 8.150 nan 0.000 0.444 134 R N -1.038 119.344 120.500 -0.197 0.000 2.073 134 R HA -0.086 4.253 4.340 -0.000 0.000 0.234 134 R C 2.087 178.267 176.300 -0.200 0.000 1.134 134 R CA 1.407 57.411 56.100 -0.160 0.000 0.952 134 R CB -0.607 29.604 30.300 -0.150 0.000 0.850 134 R HN 0.470 nan 8.270 nan 0.000 0.433 135 L N 1.036 122.040 121.223 -0.365 0.000 2.131 135 L HA -0.098 4.242 4.340 -0.000 0.000 0.210 135 L C 1.535 178.223 176.870 -0.302 0.000 1.092 135 L CA 1.718 56.243 54.840 -0.526 0.000 0.759 135 L CB -0.075 41.411 42.059 -0.955 0.000 0.903 135 L HN 0.138 nan 8.230 nan 0.000 0.435 136 L N -0.727 120.345 121.223 -0.251 0.000 2.628 136 L HA 0.139 4.479 4.340 -0.000 0.000 0.229 136 L C 0.438 177.190 176.870 -0.196 0.000 1.137 136 L CA 0.188 54.880 54.840 -0.246 0.000 0.909 136 L CB -0.476 41.382 42.059 -0.335 0.000 1.137 136 L HN 0.241 nan 8.230 nan 0.000 0.470 137 D N 1.069 121.385 120.400 -0.140 0.000 2.686 137 D HA -0.186 4.453 4.640 -0.000 0.000 0.235 137 D C -0.726 175.531 176.300 -0.072 0.000 1.160 137 D CA 0.406 54.353 54.000 -0.087 0.000 0.645 137 D CB -0.686 40.070 40.800 -0.073 0.000 1.039 137 D HN -0.018 nan 8.370 nan 0.000 0.423 138 V N 1.665 121.543 119.914 -0.059 0.000 2.604 138 V HA 0.531 4.651 4.120 -0.000 0.000 0.305 138 V C -1.785 174.338 176.094 0.048 0.000 1.043 138 V CA -1.460 60.835 62.300 -0.009 0.000 0.888 138 V CB 2.191 34.014 31.823 0.001 0.000 0.995 138 V HN 0.114 nan 8.190 nan 0.000 0.429 139 P HA 0.051 nan 4.420 nan 0.000 0.262 139 P C -1.089 176.283 177.300 0.121 0.000 1.182 139 P CA 0.351 63.493 63.100 0.069 0.000 0.761 139 P CB 0.250 31.966 31.700 0.027 0.000 0.795 140 F N 2.594 122.530 119.950 -0.023 0.000 2.532 140 F HA 0.587 5.114 4.527 -0.000 0.000 0.321 140 F C -0.905 174.887 175.800 -0.013 0.000 1.089 140 F CA -0.203 57.783 58.000 -0.023 0.000 0.926 140 F CB 2.206 41.192 39.000 -0.024 0.000 1.168 140 F HN 0.142 nan 8.300 nan 0.000 0.459 141 T N 7.194 121.141 114.554 -1.013 0.000 2.971 141 T HA 0.394 4.744 4.350 -0.000 0.000 0.304 141 T C -1.057 173.091 174.700 -0.920 0.000 1.038 141 T CA -0.585 61.050 62.100 -0.774 0.000 1.007 141 T CB 1.474 70.136 68.868 -0.343 0.000 1.055 141 T HN 0.770 nan 8.240 nan 0.000 0.451 142 M N 2.972 122.244 119.600 -0.545 0.000 2.472 142 M HA 0.804 5.283 4.480 -0.000 0.000 0.331 142 M C -0.934 175.323 176.300 -0.072 0.000 1.170 142 M CA -0.450 54.739 55.300 -0.185 0.000 1.009 142 M CB 1.085 33.750 32.600 0.109 0.000 1.672 142 M HN 0.759 nan 8.290 nan 0.000 0.453 143 A N 2.448 125.250 122.820 -0.030 0.000 2.566 143 A HA 0.676 4.996 4.320 -0.000 0.000 0.292 143 A C -1.934 175.632 177.584 -0.031 0.000 1.112 143 A CA -0.667 51.353 52.037 -0.028 0.000 0.707 143 A CB 1.709 20.690 19.000 -0.032 0.000 1.302 143 A HN 0.716 nan 8.150 nan 0.000 0.409 144 D N 0.341 120.729 120.400 -0.020 0.000 2.505 144 D HA 0.596 5.236 4.640 -0.000 0.000 0.249 144 D C 0.786 177.067 176.300 -0.032 0.000 1.082 144 D CA 0.216 54.202 54.000 -0.023 0.000 0.839 144 D CB 2.159 42.959 40.800 0.001 0.000 1.317 144 D HN 0.511 nan 8.370 nan 0.000 0.497 145 A N 2.379 125.171 122.820 -0.047 0.000 2.014 145 A HA -0.077 4.243 4.320 -0.000 0.000 0.218 145 A C 1.726 179.284 177.584 -0.043 0.000 1.163 145 A CA 1.809 53.816 52.037 -0.050 0.000 0.652 145 A CB -0.492 18.468 19.000 -0.067 0.000 0.808 145 A HN 0.656 nan 8.150 nan 0.000 0.449 146 T N -4.584 109.949 114.554 -0.035 0.000 3.129 146 T HA 0.019 4.369 4.350 -0.000 0.000 0.251 146 T C 1.492 176.180 174.700 -0.020 0.000 1.117 146 T CA 1.496 63.578 62.100 -0.029 0.000 1.034 146 T CB -0.086 68.768 68.868 -0.024 0.000 0.968 146 T HN 0.291 nan 8.240 nan 0.000 0.526 147 T N 2.114 116.658 114.554 -0.016 0.000 2.983 147 T HA 0.190 4.540 4.350 -0.000 0.000 0.250 147 T C 1.073 175.767 174.700 -0.011 0.000 1.037 147 T CA 0.559 62.654 62.100 -0.010 0.000 1.142 147 T CB -0.931 67.935 68.868 -0.003 0.000 0.876 147 T HN 0.864 nan 8.240 nan 0.000 0.455 148 L N 2.632 123.846 121.223 -0.015 0.000 3.965 148 L HA -0.146 4.194 4.340 -0.000 0.000 0.476 148 L C -0.026 176.841 176.870 -0.006 0.000 1.201 148 L CA 0.317 55.149 54.840 -0.014 0.000 0.710 148 L CB -3.113 38.932 42.059 -0.023 0.000 1.509 148 L HN 0.432 nan 8.230 nan 0.000 0.815 153 Y N 1.455 121.749 120.300 -0.010 0.000 2.172 153 Y HA -0.139 4.411 4.550 -0.000 0.000 0.280 153 Y C 2.571 178.463 175.900 -0.013 0.000 1.209 153 Y CA 2.188 60.281 58.100 -0.012 0.000 1.171 153 Y CB -0.085 38.369 38.460 -0.011 0.000 0.965 153 Y HN 0.296 nan 8.280 nan 0.000 0.520 154 V N -2.319 117.679 119.914 0.140 0.000 2.348 154 V HA -0.364 3.756 4.120 -0.000 0.000 0.127 154 V C 1.765 177.900 176.094 0.069 0.000 0.718 154 V CA 1.024 63.367 62.300 0.071 0.000 1.447 154 V CB -2.089 29.754 31.823 0.034 0.000 1.517 154 V HN 0.564 nan 8.190 nan 0.000 0.999 155 G N -0.593 108.268 108.800 0.101 0.000 2.430 155 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.216 155 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.216 155 G C 1.064 175.977 174.900 0.021 0.000 1.146 155 G CA 0.985 46.117 45.100 0.053 0.000 0.793 155 G HN 0.722 nan 8.290 nan 0.000 0.537 156 E N 0.780 120.993 120.200 0.022 0.000 2.106 156 E HA -0.079 4.271 4.350 -0.000 0.000 0.192 156 E C 2.311 178.920 176.600 0.014 0.000 0.984 156 E CA 1.343 57.749 56.400 0.009 0.000 0.806 156 E CB -0.329 29.377 29.700 0.010 0.000 0.750 156 E HN 0.424 nan 8.360 nan 0.000 0.458 157 D N 0.584 120.996 120.400 0.021 0.000 2.127 157 D HA -0.225 4.415 4.640 -0.000 0.000 0.190 157 D C 2.044 178.352 176.300 0.014 0.000 1.000 157 D CA 2.923 56.932 54.000 0.015 0.000 0.839 157 D CB -1.386 39.423 40.800 0.014 0.000 0.955 157 D HN 0.217 nan 8.370 nan 0.000 0.446 158 V N -0.310 119.614 119.914 0.017 0.000 2.515 158 V HA -0.162 3.958 4.120 -0.000 0.000 0.250 158 V C 2.351 178.460 176.094 0.024 0.000 1.058 158 V CA 2.547 64.861 62.300 0.023 0.000 1.064 158 V CB -0.684 31.152 31.823 0.021 0.000 0.675 158 V HN 0.749 nan 8.190 nan 0.000 0.461 159 E N 1.166 121.375 120.200 0.015 0.000 2.152 159 E HA -0.252 4.098 4.350 -0.000 0.000 0.192 159 E C 1.910 178.514 176.600 0.006 0.000 0.983 159 E CA 1.661 58.068 56.400 0.011 0.000 0.818 159 E CB -0.769 28.932 29.700 0.001 0.000 0.758 159 E HN 0.762 nan 8.360 nan 0.000 0.467 160 N N 1.121 119.824 118.700 0.004 0.000 2.061 160 N HA -0.175 4.565 4.740 -0.000 0.000 0.193 160 N C 2.018 177.520 175.510 -0.014 0.000 1.030 160 N CA 1.908 54.955 53.050 -0.004 0.000 0.856 160 N CB -0.299 38.188 38.487 -0.001 0.000 1.023 160 N HN 0.203 nan 8.380 nan 0.000 0.424 161 I N 0.650 121.216 120.570 -0.006 0.000 2.145 161 I HA -0.311 3.858 4.170 -0.000 0.000 0.244 161 I C 1.773 177.875 176.117 -0.026 0.000 1.075 161 I CA 1.210 62.501 61.300 -0.015 0.000 1.332 161 I CB -0.438 37.574 38.000 0.020 0.000 1.033 161 I HN 0.126 nan 8.210 nan 0.000 0.410 162 I N 0.340 120.908 120.570 -0.003 0.000 2.163 162 I HA -0.303 3.867 4.170 -0.000 0.000 0.240 162 I C 2.732 178.816 176.117 -0.054 0.000 1.081 162 I CA 1.556 62.849 61.300 -0.012 0.000 1.353 162 I CB -0.634 37.376 38.000 0.016 0.000 1.054 162 I HN 0.233 nan 8.210 nan 0.000 0.407 163 Q N 0.937 120.707 119.800 -0.051 0.000 2.077 163 Q HA -0.277 4.063 4.340 -0.000 0.000 0.206 163 Q C 2.181 178.109 176.000 -0.119 0.000 0.989 163 Q CA 1.913 57.664 55.803 -0.087 0.000 0.853 163 Q CB -0.010 28.702 28.738 -0.044 0.000 0.907 163 Q HN 0.434 nan 8.270 nan 0.000 0.418 164 K N -0.013 120.338 120.400 -0.081 0.000 2.103 164 K HA -0.191 4.129 4.320 -0.000 0.000 0.207 164 K C 2.079 178.619 176.600 -0.101 0.000 1.048 164 K CA 1.178 57.417 56.287 -0.080 0.000 0.930 164 K CB -0.243 32.219 32.500 -0.063 0.000 0.716 164 K HN 0.190 nan 8.250 nan 0.000 0.444 165 L N 1.169 122.328 121.223 -0.107 0.000 2.141 165 L HA -0.113 4.226 4.340 -0.000 0.000 0.209 165 L C 1.841 178.639 176.870 -0.119 0.000 1.094 165 L CA 1.411 56.186 54.840 -0.108 0.000 0.763 165 L CB -0.225 41.771 42.059 -0.104 0.000 0.908 165 L HN 0.049 nan 8.230 nan 0.000 0.437 166 L N -1.092 120.024 121.223 -0.177 0.000 2.072 166 L HA -0.152 4.188 4.340 -0.000 0.000 0.205 166 L C 2.628 179.296 176.870 -0.337 0.000 1.079 166 L CA 1.115 55.786 54.840 -0.281 0.000 0.752 166 L CB -0.792 41.004 42.059 -0.439 0.000 0.906 166 L HN 0.271 nan 8.230 nan 0.000 0.436 167 Q N -0.071 119.548 119.800 -0.302 0.000 2.061 167 Q HA -0.267 4.073 4.340 -0.000 0.000 0.204 167 Q C 2.282 178.249 176.000 -0.054 0.000 0.984 167 Q CA 1.458 57.161 55.803 -0.166 0.000 0.846 167 Q CB -0.329 28.360 28.738 -0.082 0.000 0.902 167 Q HN 0.263 nan 8.270 nan 0.000 0.421 168 K N 0.757 121.125 120.400 -0.052 0.000 2.148 168 K HA -0.088 4.232 4.320 -0.000 0.000 0.204 168 K C 1.926 178.524 176.600 -0.003 0.000 1.050 168 K CA 0.871 57.151 56.287 -0.012 0.000 0.942 168 K CB -0.511 31.983 32.500 -0.011 0.000 0.724 168 K HN 0.288 nan 8.250 nan 0.000 0.446 169 C N 0.506 119.789 119.300 -0.029 0.000 2.562 169 C HA 0.094 4.554 4.460 -0.000 0.000 0.266 169 C C 0.306 175.309 174.990 0.022 0.000 1.382 169 C CA 0.631 59.644 59.018 -0.008 0.000 1.742 169 C CB -1.146 26.577 27.740 -0.028 0.000 1.812 169 C HN 0.733 nan 8.230 nan 0.000 0.559 170 D N -1.873 118.552 120.400 0.041 0.000 3.068 170 D HA -0.246 4.394 4.640 -0.000 0.000 0.218 170 D C 0.267 176.709 176.300 0.237 0.000 1.145 170 D CA 1.218 55.295 54.000 0.128 0.000 0.896 170 D CB -1.848 39.006 40.800 0.089 0.000 1.105 170 D HN 0.727 nan 8.370 nan 0.000 0.423 171 Y N -2.225 118.081 120.300 0.010 0.000 4.729 171 Y HA -0.281 4.269 4.550 -0.000 0.000 0.239 171 Y C 0.382 176.287 175.900 0.009 0.000 1.043 171 Y CA 0.837 58.942 58.100 0.009 0.000 2.045 171 Y CB -1.324 37.138 38.460 0.004 0.000 1.599 171 Y HN 0.290 nan 8.280 nan 0.000 0.655 172 D N 0.379 120.840 120.400 0.102 0.000 2.339 172 D HA 0.318 4.958 4.640 -0.000 0.000 0.241 172 D C 1.052 177.380 176.300 0.045 0.000 1.183 172 D CA 0.300 54.342 54.000 0.070 0.000 0.859 172 D CB 1.316 42.146 40.800 0.050 0.000 1.067 172 D HN 0.027 nan 8.370 nan 0.000 0.484 173 V N 4.250 124.195 119.914 0.052 0.000 2.332 173 V HA -0.258 3.862 4.120 -0.000 0.000 0.248 173 V C 2.372 178.485 176.094 0.032 0.000 1.055 173 V CA 1.558 63.882 62.300 0.041 0.000 1.038 173 V CB -0.377 31.474 31.823 0.047 0.000 0.651 173 V HN 0.618 nan 8.190 nan 0.000 0.450 174 Q N -0.027 119.793 119.800 0.033 0.000 2.016 174 Q HA -0.168 4.172 4.340 -0.000 0.000 0.200 174 Q C 2.349 178.371 176.000 0.035 0.000 0.978 174 Q CA 1.451 57.273 55.803 0.031 0.000 0.833 174 Q CB -0.346 28.409 28.738 0.027 0.000 0.895 174 Q HN 0.602 nan 8.270 nan 0.000 0.427 175 K N 0.382 120.802 120.400 0.032 0.000 2.147 175 K HA -0.070 4.250 4.320 -0.000 0.000 0.205 175 K C 1.973 178.592 176.600 0.032 0.000 1.049 175 K CA 1.001 57.308 56.287 0.033 0.000 0.936 175 K CB -0.067 32.448 32.500 0.025 0.000 0.722 175 K HN 0.121 nan 8.250 nan 0.000 0.446 176 A N 1.323 124.154 122.820 0.018 0.000 1.968 176 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 176 A C 1.932 179.523 177.584 0.011 0.000 1.169 176 A CA 1.052 53.089 52.037 -0.000 0.000 0.638 176 A CB -0.243 18.746 19.000 -0.019 0.000 0.812 176 A HN 0.307 nan 8.150 nan 0.000 0.446 177 Q N -0.533 119.286 119.800 0.031 0.000 2.167 177 Q HA -0.102 4.238 4.340 -0.000 0.000 0.202 177 Q C 1.964 178.005 176.000 0.069 0.000 0.970 177 Q CA 1.292 57.120 55.803 0.042 0.000 0.855 177 Q CB -0.129 28.633 28.738 0.040 0.000 0.911 177 Q HN 0.629 nan 8.270 nan 0.000 0.438 178 R N 0.550 121.114 120.500 0.107 0.000 2.276 178 R HA 0.066 4.405 4.340 -0.000 0.000 0.203 178 R C 1.035 177.489 176.300 0.257 0.000 1.017 178 R CA 0.270 56.514 56.100 0.240 0.000 1.010 178 R CB -0.098 30.336 30.300 0.223 0.000 0.900 178 R HN 0.081 nan 8.270 nan 0.000 0.469 179 G N 1.026 109.887 108.800 0.101 0.000 2.664 179 G HA2 0.272 4.232 3.960 -0.000 0.000 0.242 179 G HA3 0.272 4.232 3.960 -0.000 0.000 0.242 179 G C -0.204 174.690 174.900 -0.009 0.000 1.225 179 G CA -0.400 44.730 45.100 0.049 0.000 0.849 179 G HN 0.045 nan 8.290 nan 0.000 0.581 180 I N -0.397 120.172 120.570 -0.002 0.000 2.530 180 I HA 0.378 4.548 4.170 -0.000 0.000 0.297 180 I C -0.597 175.420 176.117 -0.165 0.000 1.011 180 I CA -0.910 60.354 61.300 -0.060 0.000 1.107 180 I CB 2.356 40.437 38.000 0.134 0.000 1.285 180 I HN 0.054 nan 8.210 nan 0.000 0.436 181 V N 5.547 125.283 119.914 -0.296 0.000 2.483 181 V HA 0.269 4.389 4.120 -0.000 0.000 0.297 181 V C -1.197 174.876 176.094 -0.036 0.000 1.027 181 V CA -0.701 61.426 62.300 -0.289 0.000 0.855 181 V CB 1.802 33.372 31.823 -0.422 0.000 0.995 181 V HN 0.501 nan 8.190 nan 0.000 0.424 182 Y N 6.340 126.561 120.300 -0.132 0.000 2.331 182 Y HA 0.638 5.188 4.550 -0.000 0.000 0.338 182 Y C -0.476 175.453 175.900 0.047 0.000 0.976 182 Y CA -1.154 56.977 58.100 0.051 0.000 1.137 182 Y CB 1.006 39.602 38.460 0.227 0.000 1.172 182 Y HN 0.435 nan 8.280 nan 0.000 0.478 183 I N 6.195 126.483 120.570 -0.471 0.000 2.339 183 I HA 0.219 4.389 4.170 -0.000 0.000 0.290 183 I C -0.201 175.527 176.117 -0.650 0.000 0.994 183 I CA -0.588 60.483 61.300 -0.382 0.000 1.191 183 I CB 1.079 39.029 38.000 -0.084 0.000 1.343 183 I HN 0.631 nan 8.210 nan 0.000 0.458 184 D N 5.359 125.492 120.400 -0.445 0.000 2.326 184 D HA 0.312 4.952 4.640 -0.000 0.000 0.251 184 D C 0.205 176.436 176.300 -0.114 0.000 1.023 184 D CA 0.256 54.093 54.000 -0.272 0.000 0.966 184 D CB 1.243 42.012 40.800 -0.050 0.000 1.156 184 D HN 0.437 nan 8.370 nan 0.000 0.494 185 Q N 0.564 120.324 119.800 -0.066 0.000 2.489 185 Q HA -0.215 4.125 4.340 -0.000 0.000 0.259 185 Q C 1.464 177.400 176.000 -0.107 0.000 0.934 185 Q CA 0.929 56.687 55.803 -0.075 0.000 1.131 185 Q CB -2.696 26.011 28.738 -0.052 0.000 1.472 185 Q HN 0.799 nan 8.270 nan 0.000 0.560 186 I N -1.387 119.129 120.570 -0.090 0.000 2.361 186 I HA -0.223 3.947 4.170 -0.000 0.000 0.251 186 I C 1.854 177.870 176.117 -0.170 0.000 1.133 186 I CA 2.114 63.377 61.300 -0.062 0.000 1.413 186 I CB -0.420 37.645 38.000 0.109 0.000 1.073 186 I HN 0.054 nan 8.210 nan 0.000 0.424 187 D N 1.589 121.703 120.400 -0.477 0.000 2.178 187 D HA -0.226 4.414 4.640 -0.000 0.000 0.201 187 D C 1.703 177.878 176.300 -0.207 0.000 0.980 187 D CA 1.237 54.747 54.000 -0.817 0.000 0.842 187 D CB -0.526 39.377 40.800 -1.495 0.000 0.948 187 D HN 0.375 nan 8.370 nan 0.000 0.472 188 K N 0.477 120.778 120.400 -0.165 0.000 2.211 188 K HA -0.007 4.313 4.320 -0.000 0.000 0.203 188 K C 2.467 179.023 176.600 -0.074 0.000 1.050 188 K CA 1.071 57.306 56.287 -0.087 0.000 0.945 188 K CB -1.053 31.402 32.500 -0.074 0.000 0.732 188 K HN 0.478 nan 8.250 nan 0.000 0.451 189 I N 0.820 121.340 120.570 -0.083 0.000 2.493 189 I HA -0.051 4.118 4.170 -0.000 0.000 0.254 189 I C 1.472 177.548 176.117 -0.068 0.000 1.160 189 I CA 1.815 63.063 61.300 -0.086 0.000 1.445 189 I CB -1.203 36.723 38.000 -0.123 0.000 1.086 189 I HN 0.222 nan 8.210 nan 0.000 0.433 190 S N 1.580 117.269 115.700 -0.019 0.000 2.474 190 S HA 0.696 5.166 4.470 -0.000 0.000 0.321 190 S C 0.265 174.761 174.600 -0.173 0.000 1.080 190 S CA -0.782 57.410 58.200 -0.012 0.000 1.106 190 S CB 0.283 63.593 63.200 0.183 0.000 0.984 190 S HN 0.850 nan 8.310 nan 0.000 0.464 191 R N 1.598 121.941 120.500 -0.261 0.000 2.637 191 R HA 0.700 5.040 4.340 -0.000 0.000 0.291 191 R C -0.810 175.240 176.300 -0.415 0.000 0.963 191 R CA -0.886 55.002 56.100 -0.353 0.000 0.901 191 R CB 1.423 31.610 30.300 -0.188 0.000 1.160 191 R HN 0.480 nan 8.270 nan 0.000 0.457 192 K N 2.423 122.527 120.400 -0.493 0.000 2.138 192 K HA 0.280 4.600 4.320 -0.000 0.000 0.263 192 K C -0.757 175.730 176.600 -0.188 0.000 0.965 192 K CA 0.170 56.244 56.287 -0.355 0.000 0.868 192 K CB 1.188 33.450 32.500 -0.397 0.000 1.083 192 K HN 1.061 nan 8.250 nan 0.000 0.443 201 D N 2.405 122.780 120.400 -0.043 0.000 2.182 201 D HA -0.098 4.542 4.640 -0.000 0.000 0.201 201 D C 1.579 177.847 176.300 -0.052 0.000 0.986 201 D CA 1.847 55.817 54.000 -0.051 0.000 0.847 201 D CB -0.051 40.717 40.800 -0.053 0.000 0.942 201 D HN 0.296 nan 8.370 nan 0.000 0.467 202 V N 0.471 120.357 119.914 -0.047 0.000 2.878 202 V HA -0.072 4.048 4.120 -0.000 0.000 0.250 202 V C 2.688 178.754 176.094 -0.047 0.000 1.075 202 V CA 1.115 63.388 62.300 -0.047 0.000 1.096 202 V CB -0.419 31.379 31.823 -0.041 0.000 0.724 202 V HN 0.135 nan 8.190 nan 0.000 0.467 203 S N 1.563 117.237 115.700 -0.043 0.000 2.383 203 S HA -0.079 4.391 4.470 -0.000 0.000 0.227 203 S C 2.102 176.674 174.600 -0.046 0.000 1.026 203 S CA 1.465 59.642 58.200 -0.040 0.000 0.981 203 S CB -0.574 62.606 63.200 -0.034 0.000 0.818 203 S HN 0.674 nan 8.310 nan 0.000 0.472 204 G N 2.196 110.964 108.800 -0.052 0.000 2.394 204 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.215 204 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.215 204 G C 1.322 176.171 174.900 -0.084 0.000 1.165 204 G CA 1.057 46.119 45.100 -0.064 0.000 0.784 204 G HN 0.676 nan 8.290 nan 0.000 0.535 205 E N 0.600 120.750 120.200 -0.084 0.000 2.208 205 E HA 0.135 4.484 4.350 -0.000 0.000 0.193 205 E C 2.310 178.854 176.600 -0.094 0.000 0.988 205 E CA 1.153 57.492 56.400 -0.101 0.000 0.828 205 E CB -0.970 28.680 29.700 -0.083 0.000 0.763 205 E HN 0.243 nan 8.360 nan 0.000 0.478 206 G N 1.025 109.784 108.800 -0.069 0.000 2.421 206 G HA2 -0.123 3.836 3.960 -0.000 0.000 0.217 206 G HA3 -0.123 3.836 3.960 -0.000 0.000 0.217 206 G C 1.816 176.685 174.900 -0.052 0.000 1.143 206 G CA 1.047 46.114 45.100 -0.054 0.000 0.784 206 G HN 0.424 nan 8.290 nan 0.000 0.541 207 V N 1.314 121.193 119.914 -0.057 0.000 2.667 207 V HA -0.085 4.035 4.120 -0.000 0.000 0.252 207 V C 2.545 178.596 176.094 -0.071 0.000 1.065 207 V CA 2.394 64.665 62.300 -0.048 0.000 1.083 207 V CB -0.454 31.344 31.823 -0.042 0.000 0.692 207 V HN 0.557 nan 8.190 nan 0.000 0.468 208 Q N -0.706 119.017 119.800 -0.129 0.000 2.167 208 Q HA -0.278 4.062 4.340 -0.000 0.000 0.202 208 Q C 2.102 178.003 176.000 -0.165 0.000 0.970 208 Q CA 1.950 57.614 55.803 -0.232 0.000 0.855 208 Q CB -0.146 28.346 28.738 -0.410 0.000 0.911 208 Q HN 0.822 nan 8.270 nan 0.000 0.438 209 Q N 0.016 119.755 119.800 -0.101 0.000 2.187 209 Q HA -0.025 4.315 4.340 -0.000 0.000 0.199 209 Q C 1.994 177.987 176.000 -0.012 0.000 0.957 209 Q CA 1.118 56.897 55.803 -0.040 0.000 0.857 209 Q CB -0.063 28.654 28.738 -0.035 0.000 0.929 209 Q HN 0.550 nan 8.270 nan 0.000 0.453 210 A N 0.362 123.171 122.820 -0.018 0.000 1.968 210 A HA -0.120 4.200 4.320 -0.000 0.000 0.217 210 A C 1.891 179.475 177.584 -0.000 0.000 1.169 210 A CA 0.823 52.858 52.037 -0.004 0.000 0.638 210 A CB -0.477 18.523 19.000 -0.000 0.000 0.812 210 A HN 0.444 nan 8.150 nan 0.000 0.446 211 L N -0.688 120.536 121.223 0.001 0.000 2.027 211 L HA -0.073 4.267 4.340 -0.000 0.000 0.206 211 L C 2.199 179.084 176.870 0.024 0.000 1.074 211 L CA 1.827 56.680 54.840 0.022 0.000 0.745 211 L CB -0.563 41.524 42.059 0.047 0.000 0.898 211 L HN 0.326 nan 8.230 nan 0.000 0.433 212 L N 0.689 121.973 121.223 0.102 0.000 2.129 212 L HA -0.188 4.152 4.340 -0.000 0.000 0.212 212 L C 2.559 179.423 176.870 -0.011 0.000 1.087 212 L CA 2.592 57.502 54.840 0.116 0.000 0.757 212 L CB -1.219 40.979 42.059 0.232 0.000 0.896 212 L HN 0.352 nan 8.230 nan 0.000 0.434 213 K N -0.149 120.245 120.400 -0.010 0.000 2.432 213 K HA 0.102 4.422 4.320 -0.000 0.000 0.196 213 K C 1.551 178.122 176.600 -0.048 0.000 1.038 213 K CA 1.306 57.578 56.287 -0.025 0.000 0.986 213 K CB -1.025 31.470 32.500 -0.009 0.000 0.782 213 K HN 0.633 nan 8.250 nan 0.000 0.485 214 L N -3.888 117.288 121.223 -0.079 0.000 2.693 214 L HA 0.440 4.780 4.340 -0.000 0.000 0.235 214 L C 1.621 178.358 176.870 -0.222 0.000 1.127 214 L CA 0.433 55.223 54.840 -0.083 0.000 0.914 214 L CB 0.077 42.124 42.059 -0.020 0.000 1.193 214 L HN 0.012 nan 8.230 nan 0.000 0.502 215 I N 1.025 121.362 120.570 -0.389 0.000 2.852 215 I HA 0.046 4.216 4.170 -0.000 0.000 0.264 215 I C 0.818 176.784 176.117 -0.251 0.000 1.179 215 I CA 0.589 61.498 61.300 -0.653 0.000 1.480 215 I CB -0.035 37.529 38.000 -0.725 0.000 1.111 215 I HN 0.454 nan 8.210 nan 0.000 0.441 216 E N 0.784 120.895 120.200 -0.147 0.000 2.210 216 E HA 0.608 4.958 4.350 -0.000 0.000 0.266 216 E C -0.107 176.472 176.600 -0.036 0.000 0.883 216 E CA -0.832 55.527 56.400 -0.069 0.000 0.761 216 E CB 1.692 31.354 29.700 -0.063 0.000 1.156 216 E HN 0.081 nan 8.360 nan 0.000 0.412 217 G N 1.685 110.478 108.800 -0.013 0.000 2.719 217 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.686 217 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.686 217 G C -0.182 174.723 174.900 0.008 0.000 1.201 217 G CA -0.382 44.716 45.100 -0.003 0.000 0.768 217 G HN 0.690 nan 8.290 nan 0.000 0.629 218 T N -0.313 114.249 114.554 0.013 0.000 2.900 218 T HA 0.476 4.826 4.350 -0.000 0.000 0.307 218 T C 0.500 175.210 174.700 0.016 0.000 1.065 218 T CA 0.345 62.458 62.100 0.021 0.000 1.105 218 T CB 0.705 69.586 68.868 0.021 0.000 0.979 218 T HN 1.331 nan 8.240 nan 0.000 0.544 219 V N 4.405 124.333 119.914 0.023 0.000 2.409 219 V HA 0.638 4.758 4.120 -0.000 0.000 0.291 219 V C 0.598 176.700 176.094 0.014 0.000 1.020 219 V CA -1.113 61.196 62.300 0.015 0.000 0.848 219 V CB 1.124 32.960 31.823 0.021 0.000 0.990 219 V HN 1.214 nan 8.190 nan 0.000 0.430 220 A N 4.269 127.087 122.820 -0.004 0.000 2.531 220 A HA 0.589 4.909 4.320 -0.000 0.000 0.236 220 A C 0.836 178.423 177.584 0.005 0.000 1.062 220 A CA 0.564 52.593 52.037 -0.013 0.000 0.760 220 A CB 0.153 19.119 19.000 -0.057 0.000 0.995 220 A HN 1.459 nan 8.150 nan 0.000 0.501 221 A N 1.916 124.762 122.820 0.043 0.000 2.445 221 A HA 0.461 4.780 4.320 -0.000 0.000 0.242 221 A C 0.316 177.939 177.584 0.065 0.000 1.075 221 A CA -0.283 51.819 52.037 0.108 0.000 0.777 221 A CB -0.049 19.104 19.000 0.255 0.000 1.013 221 A HN 1.239 nan 8.150 nan 0.000 0.493 222 V N 4.758 124.730 119.914 0.096 0.000 2.421 222 V HA 0.189 4.309 4.120 -0.000 0.000 0.271 222 V C -1.482 174.674 176.094 0.104 0.000 1.031 222 V CA -0.656 61.679 62.300 0.057 0.000 1.032 222 V CB -0.250 31.609 31.823 0.060 0.000 1.009 222 V HN 0.887 nan 8.190 nan 0.000 0.477 235 F N 2.138 122.104 119.950 0.027 0.000 3.100 235 F HA -0.268 4.259 4.527 -0.000 0.000 0.283 235 F C 0.725 176.545 175.800 0.033 0.000 0.900 235 F CA 1.253 59.272 58.000 0.032 0.000 1.010 235 F CB -1.859 37.153 39.000 0.020 0.000 1.029 235 F HN 0.541 nan 8.300 nan 0.000 0.637 236 L N 0.752 122.056 121.223 0.135 0.000 2.449 236 L HA 0.188 4.527 4.340 -0.000 0.000 0.266 236 L C 1.114 178.047 176.870 0.105 0.000 1.321 236 L CA -0.400 54.501 54.840 0.102 0.000 1.194 236 L CB -0.250 41.846 42.059 0.062 0.000 1.384 236 L HN 0.439 nan 8.230 nan 0.000 0.438 237 Q N 1.626 121.492 119.800 0.110 0.000 2.700 237 Q HA 0.464 4.804 4.340 -0.000 0.000 0.191 237 Q C -0.690 175.347 176.000 0.062 0.000 1.134 237 Q CA -0.760 55.095 55.803 0.087 0.000 1.193 237 Q CB 1.085 29.868 28.738 0.076 0.000 1.250 237 Q HN 0.433 nan 8.270 nan 0.000 0.670 238 V N 1.586 121.529 119.914 0.049 0.000 2.588 238 V HA 0.138 4.257 4.120 -0.000 0.000 0.304 238 V C -1.075 175.047 176.094 0.046 0.000 1.042 238 V CA -0.976 61.349 62.300 0.043 0.000 0.877 238 V CB 1.730 33.572 31.823 0.033 0.000 0.996 238 V HN 0.940 nan 8.190 nan 0.000 0.425 239 D N 2.178 122.604 120.400 0.044 0.000 2.417 239 D HA 0.017 4.657 4.640 -0.000 0.000 0.250 239 D C 1.239 177.583 176.300 0.074 0.000 1.166 239 D CA 0.272 54.301 54.000 0.048 0.000 0.881 239 D CB 1.546 42.368 40.800 0.036 0.000 1.164 239 D HN 0.685 nan 8.370 nan 0.000 0.467 240 T N -0.665 113.943 114.554 0.090 0.000 3.067 240 T HA -0.113 4.237 4.350 -0.000 0.000 0.261 240 T C 1.628 176.465 174.700 0.229 0.000 1.110 240 T CA 0.786 62.986 62.100 0.168 0.000 1.113 240 T CB -0.411 68.540 68.868 0.139 0.000 0.917 240 T HN 0.393 nan 8.240 nan 0.000 0.499 241 S N 2.081 117.857 115.700 0.127 0.000 2.368 241 S HA -0.047 4.423 4.470 -0.000 0.000 0.224 241 S C 2.035 176.732 174.600 0.162 0.000 1.029 241 S CA 0.639 58.910 58.200 0.118 0.000 0.988 241 S CB -0.497 62.730 63.200 0.045 0.000 0.838 241 S HN 0.546 nan 8.310 nan 0.000 0.462 242 K N 0.870 121.332 120.400 0.104 0.000 2.147 242 K HA 0.105 4.425 4.320 -0.000 0.000 0.205 242 K C 0.472 177.148 176.600 0.127 0.000 1.049 242 K CA 0.626 56.946 56.287 0.055 0.000 0.936 242 K CB -0.483 32.026 32.500 0.015 0.000 0.722 242 K HN 0.474 nan 8.250 nan 0.000 0.446 243 I N 2.335 122.994 120.570 0.149 0.000 2.648 243 I HA -0.082 4.088 4.170 -0.000 0.000 0.284 243 I C 0.124 176.203 176.117 -0.063 0.000 1.153 243 I CA -0.542 60.754 61.300 -0.007 0.000 1.426 243 I CB 0.275 38.156 38.000 -0.197 0.000 1.381 243 I HN 0.003 nan 8.210 nan 0.000 0.571 244 L N 7.782 128.818 121.223 -0.311 0.000 2.305 244 L HA 0.404 4.743 4.340 -0.000 0.000 0.281 244 L C -1.110 175.468 176.870 -0.487 0.000 1.085 244 L CA 0.440 54.965 54.840 -0.525 0.000 0.813 244 L CB 0.282 41.777 42.059 -0.941 0.000 1.157 244 L HN 0.216 nan 8.230 nan 0.000 0.436 245 F N 6.115 125.976 119.950 -0.147 0.000 2.427 245 F HA 0.527 5.054 4.527 -0.000 0.000 0.348 245 F C -0.041 175.735 175.800 -0.040 0.000 1.125 245 F CA -0.481 57.480 58.000 -0.065 0.000 0.989 245 F CB 1.106 40.070 39.000 -0.059 0.000 1.165 245 F HN 0.248 nan 8.300 nan 0.000 0.442 246 I N 3.270 123.936 120.570 0.159 0.000 2.378 246 I HA 0.372 4.542 4.170 -0.000 0.000 0.291 246 I C -0.928 175.297 176.117 0.179 0.000 0.992 246 I CA -0.477 60.939 61.300 0.192 0.000 1.154 246 I CB 1.433 39.601 38.000 0.279 0.000 1.315 246 I HN 0.500 nan 8.210 nan 0.000 0.448 247 C N 5.084 124.461 119.300 0.127 0.000 2.301 247 C HA 0.676 5.136 4.460 -0.000 0.000 0.323 247 C C 0.770 175.831 174.990 0.119 0.000 1.265 247 C CA -0.615 58.435 59.018 0.053 0.000 1.503 247 C CB 0.408 28.232 27.740 0.141 0.000 2.195 247 C HN 0.930 nan 8.230 nan 0.000 0.477 248 G N 1.792 110.608 108.800 0.027 0.000 2.389 248 G HA2 0.758 4.718 3.960 -0.000 0.000 0.328 248 G HA3 0.758 4.718 3.960 -0.000 0.000 0.328 248 G C -0.391 174.624 174.900 0.192 0.000 1.133 248 G CA -0.337 44.905 45.100 0.238 0.000 0.891 248 G HN 1.161 nan 8.290 nan 0.000 0.485 249 G N -1.063 107.914 108.800 0.295 0.000 2.733 249 G HA2 0.620 4.579 3.960 -0.000 0.000 0.297 249 G HA3 0.620 4.579 3.960 -0.000 0.000 0.297 249 G C 0.374 175.462 174.900 0.314 0.000 1.452 249 G CA 0.479 45.702 45.100 0.206 0.000 0.940 249 G HN 1.092 nan 8.290 nan 0.000 0.547 250 A N 1.393 124.278 122.820 0.108 0.000 1.898 250 A HA 0.407 4.727 4.320 -0.000 0.000 0.216 250 A C 1.091 178.808 177.584 0.222 0.000 1.181 250 A CA 1.084 53.204 52.037 0.139 0.000 0.620 250 A CB -0.729 18.311 19.000 0.067 0.000 0.819 250 A HN 1.552 nan 8.150 nan 0.000 0.442 251 F N -1.966 117.956 119.950 -0.047 0.000 2.797 251 F HA -0.267 4.260 4.527 -0.000 0.000 0.273 251 F C 1.530 177.332 175.800 0.003 0.000 1.020 251 F CA 0.131 58.029 58.000 -0.171 0.000 0.961 251 F CB -1.664 37.079 39.000 -0.430 0.000 1.020 251 F HN 0.308 nan 8.300 nan 0.000 0.840 252 A N 0.851 123.797 122.820 0.211 0.000 1.933 252 A HA 0.048 4.368 4.320 -0.000 0.000 0.218 252 A C 2.400 180.129 177.584 0.243 0.000 1.175 252 A CA 1.746 53.894 52.037 0.186 0.000 0.628 252 A CB -0.759 18.320 19.000 0.131 0.000 0.814 252 A HN 0.827 nan 8.150 nan 0.000 0.444 253 G N -0.789 108.255 108.800 0.407 0.000 2.572 253 G HA2 0.191 4.151 3.960 -0.000 0.000 0.216 253 G HA3 0.191 4.151 3.960 -0.000 0.000 0.216 253 G C 1.476 176.652 174.900 0.460 0.000 1.133 253 G CA 1.134 46.472 45.100 0.397 0.000 0.791 253 G HN 0.920 nan 8.290 nan 0.000 0.538 254 L N 0.511 122.024 121.223 0.484 0.000 2.131 254 L HA -0.006 4.334 4.340 -0.000 0.000 0.210 254 L C 2.401 179.371 176.870 0.166 0.000 1.092 254 L CA 2.780 57.780 54.840 0.267 0.000 0.759 254 L CB -1.252 40.780 42.059 -0.046 0.000 0.903 254 L HN 0.203 nan 8.230 nan 0.000 0.435 255 D N 0.394 120.881 120.400 0.146 0.000 2.123 255 D HA -0.131 4.508 4.640 -0.000 0.000 0.196 255 D C 2.440 178.805 176.300 0.107 0.000 0.992 255 D CA 2.207 56.266 54.000 0.097 0.000 0.833 255 D CB -0.217 40.635 40.800 0.086 0.000 0.954 255 D HN 0.662 nan 8.370 nan 0.000 0.455 256 K N 0.969 121.466 120.400 0.161 0.000 2.031 256 K HA 0.020 4.340 4.320 -0.000 0.000 0.205 256 K C 2.271 179.058 176.600 0.312 0.000 1.049 256 K CA 1.059 57.473 56.287 0.211 0.000 0.939 256 K CB -1.256 31.392 32.500 0.246 0.000 0.717 256 K HN 0.124 nan 8.250 nan 0.000 0.438 257 V N 1.017 121.091 119.914 0.268 0.000 2.469 257 V HA -0.190 3.930 4.120 -0.000 0.000 0.251 257 V C 2.256 178.460 176.094 0.183 0.000 1.064 257 V CA 1.975 64.417 62.300 0.237 0.000 1.066 257 V CB -0.397 31.550 31.823 0.206 0.000 0.667 257 V HN 0.567 nan 8.190 nan 0.000 0.461 258 I N 0.797 121.443 120.570 0.128 0.000 2.252 258 I HA -0.166 4.004 4.170 -0.000 0.000 0.245 258 I C 2.631 178.775 176.117 0.045 0.000 1.102 258 I CA 1.709 63.050 61.300 0.069 0.000 1.385 258 I CB -0.569 37.453 38.000 0.035 0.000 1.064 258 I HN 0.504 nan 8.210 nan 0.000 0.414 259 S N -0.553 115.156 115.700 0.016 0.000 2.447 259 S HA -0.151 4.319 4.470 -0.000 0.000 0.233 259 S C 1.862 176.390 174.600 -0.121 0.000 1.006 259 S CA 0.813 58.970 58.200 -0.072 0.000 0.957 259 S CB -0.576 62.544 63.200 -0.133 0.000 0.773 259 S HN 0.472 nan 8.310 nan 0.000 0.507 260 H N 1.595 120.683 119.070 0.030 0.000 2.415 260 H HA 0.221 4.777 4.556 -0.000 0.000 0.297 260 H C 2.030 177.372 175.328 0.024 0.000 1.048 260 H CA 0.915 56.979 56.048 0.027 0.000 1.365 260 H CB -0.409 29.372 29.762 0.031 0.000 1.421 260 H HN 0.584 nan 8.280 nan 0.000 0.533 282 S N 0.632 116.336 115.700 0.006 0.000 3.586 282 S HA -0.165 4.305 4.470 -0.000 0.000 0.309 282 S C 0.913 175.515 174.600 0.003 0.000 1.195 282 S CA 1.548 59.750 58.200 0.003 0.000 0.895 282 S CB -1.459 61.742 63.200 0.001 0.000 0.983 282 S HN 0.861 nan 8.310 nan 0.000 0.563 283 E N -0.028 120.176 120.200 0.007 0.000 2.216 283 E HA 0.033 4.383 4.350 -0.000 0.000 0.192 283 E C 2.378 178.980 176.600 0.004 0.000 0.988 283 E CA 0.961 57.366 56.400 0.008 0.000 0.834 283 E CB -0.651 29.059 29.700 0.017 0.000 0.772 283 E HN 0.843 nan 8.360 nan 0.000 0.479 284 G N 2.681 111.482 108.800 0.003 0.000 2.505 284 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.220 284 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.220 284 G C 1.391 176.288 174.900 -0.005 0.000 1.145 284 G CA 1.226 46.325 45.100 -0.001 0.000 0.761 284 G HN 0.338 nan 8.290 nan 0.000 0.571 285 E N 0.879 121.076 120.200 -0.005 0.000 2.153 285 E HA -0.068 4.282 4.350 -0.000 0.000 0.194 285 E C 2.790 179.385 176.600 -0.009 0.000 0.988 285 E CA 1.427 57.823 56.400 -0.007 0.000 0.811 285 E CB -1.067 28.629 29.700 -0.006 0.000 0.746 285 E HN 0.485 nan 8.360 nan 0.000 0.466 286 L N 0.701 121.920 121.223 -0.007 0.000 2.109 286 L HA 0.003 4.343 4.340 -0.000 0.000 0.207 286 L C 2.739 179.602 176.870 -0.012 0.000 1.086 286 L CA 1.549 56.385 54.840 -0.008 0.000 0.760 286 L CB -1.544 40.513 42.059 -0.003 0.000 0.910 286 L HN 0.056 nan 8.230 nan 0.000 0.437 287 L N 0.342 121.556 121.223 -0.015 0.000 2.083 287 L HA -0.064 4.276 4.340 -0.000 0.000 0.209 287 L C 3.163 180.013 176.870 -0.034 0.000 1.083 287 L CA 1.869 56.691 54.840 -0.029 0.000 0.752 287 L CB -1.175 40.869 42.059 -0.026 0.000 0.899 287 L HN 0.438 nan 8.230 nan 0.000 0.433 288 A N -1.059 121.746 122.820 -0.024 0.000 1.978 288 A HA -0.264 4.056 4.320 -0.000 0.000 0.220 288 A C 2.226 179.796 177.584 -0.024 0.000 1.170 288 A CA 1.676 53.699 52.037 -0.023 0.000 0.636 288 A CB -0.526 18.464 19.000 -0.016 0.000 0.810 288 A HN 0.442 nan 8.150 nan 0.000 0.448 289 Q N -0.115 119.673 119.800 -0.020 0.000 2.444 289 Q HA 0.142 4.482 4.340 -0.000 0.000 0.206 289 Q C 0.476 176.464 176.000 -0.021 0.000 0.948 289 Q CA 0.122 55.915 55.803 -0.016 0.000 0.946 289 Q CB -0.795 27.937 28.738 -0.010 0.000 1.027 289 Q HN 0.318 nan 8.270 nan 0.000 0.513 290 V N 1.555 121.448 119.914 -0.035 0.000 2.788 290 V HA 0.024 4.144 4.120 -0.000 0.000 0.307 290 V C -0.299 175.768 176.094 -0.046 0.000 1.069 290 V CA 0.494 62.764 62.300 -0.051 0.000 1.173 290 V CB 0.727 32.494 31.823 -0.093 0.000 0.925 290 V HN 0.374 nan 8.190 nan 0.000 0.492 291 E N 5.909 126.086 120.200 -0.038 0.000 2.393 291 E HA 0.390 4.740 4.350 -0.000 0.000 0.273 291 E C -2.194 174.391 176.600 -0.026 0.000 0.918 291 E CA -1.825 54.559 56.400 -0.027 0.000 0.773 291 E CB 1.579 31.273 29.700 -0.009 0.000 1.275 291 E HN 0.317 nan 8.360 nan 0.000 0.451 292 P HA -0.199 nan 4.420 nan 0.000 0.218 292 P C 1.156 178.467 177.300 0.018 0.000 1.146 292 P CA 1.346 64.442 63.100 -0.007 0.000 0.813 292 P CB 0.395 32.093 31.700 -0.004 0.000 0.778 293 E N 0.093 120.305 120.200 0.020 0.000 2.152 293 E HA -0.199 4.151 4.350 -0.000 0.000 0.192 293 E C 0.967 177.599 176.600 0.054 0.000 0.983 293 E CA 1.342 57.764 56.400 0.036 0.000 0.818 293 E CB -0.917 28.801 29.700 0.030 0.000 0.758 293 E HN 0.176 nan 8.360 nan 0.000 0.467 294 D N 0.868 121.295 120.400 0.045 0.000 2.144 294 D HA -0.097 4.543 4.640 -0.000 0.000 0.199 294 D C 2.035 178.402 176.300 0.111 0.000 0.984 294 D CA 0.658 54.700 54.000 0.070 0.000 0.834 294 D CB -0.155 40.666 40.800 0.034 0.000 0.955 294 D HN 0.174 nan 8.370 nan 0.000 0.465 295 L N 0.713 121.977 121.223 0.068 0.000 2.056 295 L HA -0.112 4.228 4.340 -0.000 0.000 0.207 295 L C 2.285 179.280 176.870 0.207 0.000 1.078 295 L CA 0.880 55.791 54.840 0.118 0.000 0.749 295 L CB -0.489 41.598 42.059 0.047 0.000 0.901 295 L HN 0.059 nan 8.230 nan 0.000 0.433 296 I N -0.088 120.564 120.570 0.137 0.000 2.118 296 I HA -0.338 3.832 4.170 -0.000 0.000 0.241 296 I C 2.300 178.493 176.117 0.126 0.000 1.070 296 I CA 1.609 62.981 61.300 0.120 0.000 1.327 296 I CB -1.012 37.034 38.000 0.078 0.000 1.034 296 I HN 0.363 nan 8.210 nan 0.000 0.405 297 K N -0.278 120.198 120.400 0.126 0.000 2.283 297 K HA -0.179 4.141 4.320 -0.000 0.000 0.202 297 K C 2.068 178.751 176.600 0.138 0.000 1.048 297 K CA 1.064 57.415 56.287 0.106 0.000 0.948 297 K CB -0.297 32.260 32.500 0.095 0.000 0.742 297 K HN 0.181 nan 8.250 nan 0.000 0.458 298 F N 0.506 120.500 119.950 0.073 0.000 2.325 298 F HA -0.004 4.523 4.527 -0.000 0.000 0.299 298 F C 1.255 177.102 175.800 0.078 0.000 1.090 298 F CA 1.450 59.511 58.000 0.101 0.000 1.392 298 F CB 0.510 39.620 39.000 0.184 0.000 1.053 298 F HN 0.148 nan 8.300 nan 0.000 0.521 299 G N 0.005 108.910 108.800 0.176 0.000 2.321 299 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.174 299 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.174 299 G C -0.515 174.466 174.900 0.136 0.000 1.008 299 G CA -0.200 44.940 45.100 0.066 0.000 0.739 299 G HN 0.156 nan 8.290 nan 0.000 0.502 300 L N 2.742 124.106 121.223 0.234 0.000 2.326 300 L HA 0.573 4.912 4.340 -0.000 0.000 0.278 300 L C 1.393 178.350 176.870 0.145 0.000 1.092 300 L CA -0.933 54.029 54.840 0.203 0.000 0.810 300 L CB 1.086 43.325 42.059 0.300 0.000 1.153 300 L HN 0.371 nan 8.230 nan 0.000 0.439 301 I N 1.159 121.796 120.570 0.112 0.000 2.692 301 I HA 0.166 4.336 4.170 -0.000 0.000 0.284 301 I C -1.649 174.551 176.117 0.138 0.000 1.159 301 I CA -1.348 60.012 61.300 0.100 0.000 1.423 301 I CB 0.654 38.696 38.000 0.070 0.000 1.380 301 I HN 0.464 nan 8.210 nan 0.000 0.580 302 P HA -0.170 nan 4.420 nan 0.000 0.216 302 P C 1.341 178.688 177.300 0.078 0.000 1.150 302 P CA 1.316 64.462 63.100 0.077 0.000 0.837 302 P CB 0.081 31.810 31.700 0.049 0.000 0.786 303 E N -1.650 118.601 120.200 0.085 0.000 2.153 303 E HA -0.193 4.157 4.350 -0.000 0.000 0.194 303 E C 1.721 178.382 176.600 0.103 0.000 0.988 303 E CA 0.702 57.146 56.400 0.074 0.000 0.811 303 E CB -0.415 29.326 29.700 0.068 0.000 0.746 303 E HN 0.098 nan 8.360 nan 0.000 0.466 304 F N 1.105 121.053 119.950 -0.004 0.000 2.098 304 F HA -0.084 4.443 4.527 -0.000 0.000 0.294 304 F C 1.971 177.769 175.800 -0.003 0.000 1.107 304 F CA 1.301 59.297 58.000 -0.007 0.000 1.234 304 F CB -0.193 38.813 39.000 0.010 0.000 1.002 304 F HN -0.024 nan 8.300 nan 0.000 0.472 305 I N 0.058 120.693 120.570 0.108 0.000 2.194 305 I HA -0.287 3.883 4.170 -0.000 0.000 0.246 305 I C 2.683 178.759 176.117 -0.069 0.000 1.093 305 I CA 1.548 62.851 61.300 0.004 0.000 1.355 305 I CB -1.423 36.612 38.000 0.058 0.000 1.046 305 I HN 0.286 nan 8.210 nan 0.000 0.413 306 G N 0.414 109.191 108.800 -0.039 0.000 2.479 306 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.220 306 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.220 306 G C 1.758 176.605 174.900 -0.089 0.000 1.115 306 G CA 0.562 45.633 45.100 -0.048 0.000 0.757 306 G HN 0.220 nan 8.290 nan 0.000 0.560 307 R N -0.705 119.702 120.500 -0.155 0.000 2.246 307 R HA 0.205 4.545 4.340 -0.000 0.000 0.199 307 R C 0.492 176.650 176.300 -0.236 0.000 0.984 307 R CA 0.227 56.204 56.100 -0.204 0.000 1.015 307 R CB -0.001 30.131 30.300 -0.280 0.000 0.930 307 R HN 0.150 nan 8.270 nan 0.000 0.475 308 L N 2.535 123.606 121.223 -0.254 0.000 2.719 308 L HA 0.346 4.686 4.340 -0.000 0.000 0.236 308 L C -1.854 174.947 176.870 -0.114 0.000 1.221 308 L CA -1.493 53.228 54.840 -0.199 0.000 1.048 308 L CB 1.100 43.006 42.059 -0.254 0.000 1.364 308 L HN 0.022 nan 8.230 nan 0.000 0.447 309 P HA -0.085 nan 4.420 nan 0.000 0.217 309 P C 0.713 177.987 177.300 -0.044 0.000 1.151 309 P CA 0.735 63.804 63.100 -0.053 0.000 0.828 309 P CB 0.639 32.317 31.700 -0.037 0.000 0.788 310 V N 1.828 121.718 119.914 -0.040 0.000 2.461 310 V HA 0.199 4.319 4.120 -0.000 0.000 0.275 310 V C 0.430 176.501 176.094 -0.038 0.000 1.047 310 V CA -0.356 61.927 62.300 -0.028 0.000 0.955 310 V CB 1.649 33.465 31.823 -0.013 0.000 0.988 310 V HN -0.122 nan 8.190 nan 0.000 0.471 311 V N 5.345 125.235 119.914 -0.040 0.000 2.483 311 V HA 0.891 5.011 4.120 -0.000 0.000 0.297 311 V C -0.026 176.043 176.094 -0.042 0.000 1.027 311 V CA -0.193 62.073 62.300 -0.056 0.000 0.855 311 V CB 1.532 33.304 31.823 -0.085 0.000 0.995 311 V HN 1.059 nan 8.190 nan 0.000 0.424 312 A N 4.707 127.508 122.820 -0.032 0.000 2.318 312 A HA 0.890 5.210 4.320 -0.000 0.000 0.317 312 A C 0.050 177.621 177.584 -0.022 0.000 1.159 312 A CA -0.084 51.942 52.037 -0.018 0.000 0.799 312 A CB 1.456 20.456 19.000 0.001 0.000 1.194 312 A HN 1.258 nan 8.150 nan 0.000 0.479 313 T N 0.112 114.653 114.554 -0.022 0.000 2.885 313 T HA 0.716 5.066 4.350 -0.000 0.000 0.285 313 T C -0.703 173.994 174.700 -0.004 0.000 1.019 313 T CA -0.612 61.476 62.100 -0.020 0.000 1.010 313 T CB 0.898 69.747 68.868 -0.032 0.000 1.022 313 T HN 0.282 nan 8.240 nan 0.000 0.466 314 L N 3.052 124.279 121.223 0.007 0.000 2.329 314 L HA 0.546 4.886 4.340 -0.000 0.000 0.279 314 L C 0.849 177.726 176.870 0.011 0.000 1.014 314 L CA -0.445 54.401 54.840 0.011 0.000 0.814 314 L CB 1.646 43.718 42.059 0.021 0.000 1.257 314 L HN 0.783 nan 8.230 nan 0.000 0.424 315 N N 1.462 120.166 118.700 0.007 0.000 2.205 315 N HA 0.232 4.971 4.740 -0.000 0.000 0.201 315 N C -0.297 175.218 175.510 0.009 0.000 1.128 315 N CA 0.762 53.816 53.050 0.007 0.000 0.867 315 N CB 0.607 39.096 38.487 0.002 0.000 0.996 315 N HN 0.744 nan 8.380 nan 0.000 0.503 316 E N -0.173 120.032 120.200 0.010 0.000 2.343 316 E HA 0.462 4.812 4.350 -0.000 0.000 0.278 316 E C -0.979 175.627 176.600 0.011 0.000 0.910 316 E CA -0.690 55.715 56.400 0.009 0.000 0.757 316 E CB 0.521 30.223 29.700 0.004 0.000 1.218 316 E HN 0.204 nan 8.360 nan 0.000 0.435 317 L N 1.006 122.236 121.223 0.011 0.000 2.467 317 L HA 0.466 4.806 4.340 -0.000 0.000 0.270 317 L C 0.954 177.828 176.870 0.007 0.000 1.205 317 L CA -0.343 54.504 54.840 0.012 0.000 0.828 317 L CB 1.519 43.585 42.059 0.012 0.000 1.101 317 L HN 0.539 nan 8.230 nan 0.000 0.479 318 S N 0.471 116.175 115.700 0.007 0.000 2.442 318 S HA 0.116 4.586 4.470 -0.000 0.000 0.297 318 S C 0.782 175.380 174.600 -0.003 0.000 1.131 318 S CA -0.646 57.555 58.200 0.001 0.000 1.092 318 S CB 1.236 64.438 63.200 0.003 0.000 0.998 318 S HN 0.735 nan 8.310 nan 0.000 0.478 319 E N 3.095 123.289 120.200 -0.009 0.000 2.051 319 E HA -0.178 4.172 4.350 -0.000 0.000 0.192 319 E C 1.644 178.233 176.600 -0.018 0.000 0.991 319 E CA 1.330 57.722 56.400 -0.014 0.000 0.799 319 E CB -0.117 29.573 29.700 -0.017 0.000 0.748 319 E HN 0.868 nan 8.360 nan 0.000 0.449 320 E N -0.146 120.041 120.200 -0.022 0.000 2.106 320 E HA -0.210 4.140 4.350 -0.000 0.000 0.192 320 E C 1.937 178.526 176.600 -0.018 0.000 0.984 320 E CA 0.836 57.220 56.400 -0.027 0.000 0.806 320 E CB -0.107 29.570 29.700 -0.038 0.000 0.750 320 E HN 0.329 nan 8.360 nan 0.000 0.458 321 A N 1.467 124.282 122.820 -0.009 0.000 1.873 321 A HA -0.210 4.110 4.320 -0.000 0.000 0.218 321 A C 2.254 179.835 177.584 -0.005 0.000 1.193 321 A CA 1.521 53.556 52.037 -0.003 0.000 0.629 321 A CB -0.879 18.122 19.000 0.003 0.000 0.826 321 A HN 0.303 nan 8.150 nan 0.000 0.447 322 L N -0.564 120.655 121.223 -0.006 0.000 2.012 322 L HA -0.221 4.119 4.340 -0.000 0.000 0.210 322 L C 2.545 179.401 176.870 -0.023 0.000 1.073 322 L CA 1.482 56.316 54.840 -0.010 0.000 0.748 322 L CB -0.663 41.391 42.059 -0.009 0.000 0.891 322 L HN 0.403 nan 8.230 nan 0.000 0.431 323 I N -0.522 120.032 120.570 -0.026 0.000 2.194 323 I HA -0.334 3.835 4.170 -0.000 0.000 0.246 323 I C 2.682 178.775 176.117 -0.039 0.000 1.093 323 I CA 1.294 62.572 61.300 -0.037 0.000 1.355 323 I CB -0.269 37.711 38.000 -0.033 0.000 1.046 323 I HN 0.318 nan 8.210 nan 0.000 0.413 324 Q N 0.980 120.764 119.800 -0.026 0.000 2.172 324 Q HA -0.060 4.280 4.340 -0.000 0.000 0.200 324 Q C 2.041 178.030 176.000 -0.019 0.000 0.964 324 Q CA 1.426 57.217 55.803 -0.019 0.000 0.855 324 Q CB -0.183 28.550 28.738 -0.008 0.000 0.918 324 Q HN 0.508 nan 8.270 nan 0.000 0.444 325 I N -0.207 120.354 120.570 -0.016 0.000 2.454 325 I HA -0.253 3.917 4.170 -0.000 0.000 0.254 325 I C 1.670 177.768 176.117 -0.032 0.000 1.156 325 I CA 0.779 62.072 61.300 -0.013 0.000 1.433 325 I CB -0.143 37.855 38.000 -0.004 0.000 1.082 325 I HN 0.229 nan 8.210 nan 0.000 0.432 326 L N 0.642 121.832 121.223 -0.056 0.000 2.240 326 L HA -0.151 4.189 4.340 -0.000 0.000 0.211 326 L C 2.368 179.167 176.870 -0.118 0.000 1.106 326 L CA 1.241 56.020 54.840 -0.101 0.000 0.793 326 L CB -0.168 41.806 42.059 -0.142 0.000 0.927 326 L HN 0.357 nan 8.230 nan 0.000 0.446 327 K N -2.166 118.186 120.400 -0.080 0.000 2.504 327 K HA 0.213 4.533 4.320 -0.000 0.000 0.203 327 K C 1.910 178.493 176.600 -0.027 0.000 1.350 327 K CA 0.709 56.958 56.287 -0.064 0.000 0.953 327 K CB -0.074 32.388 32.500 -0.062 0.000 1.243 327 K HN -0.038 nan 8.250 nan 0.000 0.534 328 E N 2.803 122.992 120.200 -0.018 0.000 2.028 328 E HA 0.042 4.392 4.350 -0.000 0.000 0.191 328 E C -1.503 175.100 176.600 0.005 0.000 0.988 328 E CA 0.580 56.980 56.400 -0.001 0.000 0.799 328 E CB -1.979 27.724 29.700 0.006 0.000 0.755 328 E HN 0.377 nan 8.360 nan 0.000 0.447 329 P HA 0.065 nan 4.420 nan 0.000 0.267 329 P C 0.019 177.324 177.300 0.007 0.000 1.201 329 P CA 0.408 63.514 63.100 0.010 0.000 0.775 329 P CB 0.660 32.364 31.700 0.007 0.000 0.854 330 K N 1.289 121.695 120.400 0.011 0.000 2.217 330 K HA -0.108 4.212 4.320 -0.000 0.000 0.202 330 K C 1.001 177.603 176.600 0.004 0.000 1.051 330 K CA 1.482 57.775 56.287 0.009 0.000 0.952 330 K CB -0.377 32.130 32.500 0.012 0.000 0.736 330 K HN 0.526 nan 8.250 nan 0.000 0.453 331 N N 0.259 118.958 118.700 -0.000 0.000 2.279 331 N HA 0.116 4.856 4.740 -0.000 0.000 0.226 331 N C -0.349 175.151 175.510 -0.015 0.000 1.126 331 N CA -0.283 52.762 53.050 -0.009 0.000 0.846 331 N CB 0.275 38.757 38.487 -0.009 0.000 1.050 331 N HN -0.006 nan 8.380 nan 0.000 0.502 332 A N 0.426 123.238 122.820 -0.013 0.000 2.561 332 A HA 0.110 4.430 4.320 -0.000 0.000 0.234 332 A C 1.383 178.951 177.584 -0.028 0.000 1.055 332 A CA -0.279 51.744 52.037 -0.024 0.000 0.756 332 A CB -0.001 18.980 19.000 -0.032 0.000 0.986 332 A HN 0.423 nan 8.150 nan 0.000 0.505 333 L N 1.864 123.071 121.223 -0.027 0.000 2.013 333 L HA -0.243 4.097 4.340 -0.000 0.000 0.212 333 L C 3.025 179.936 176.870 0.067 0.000 1.073 333 L CA 2.268 57.119 54.840 0.017 0.000 0.753 333 L CB -1.026 41.075 42.059 0.070 0.000 0.890 333 L HN 1.067 nan 8.230 nan 0.000 0.432 334 T N -2.387 112.112 114.554 -0.091 0.000 2.684 334 T HA -0.261 4.089 4.350 -0.000 0.000 0.267 334 T C 1.809 176.584 174.700 0.125 0.000 1.036 334 T CA 1.416 63.419 62.100 -0.162 0.000 1.148 334 T CB -0.301 68.298 68.868 -0.449 0.000 0.863 334 T HN 0.291 nan 8.240 nan 0.000 0.436 335 K N 1.012 121.444 120.400 0.053 0.000 2.057 335 K HA -0.064 4.256 4.320 -0.000 0.000 0.206 335 K C 2.884 179.531 176.600 0.078 0.000 1.050 335 K CA 1.484 57.814 56.287 0.072 0.000 0.935 335 K CB -0.230 32.289 32.500 0.031 0.000 0.715 335 K HN 0.516 nan 8.250 nan 0.000 0.439 336 Q N -0.247 119.566 119.800 0.022 0.000 2.061 336 Q HA -0.199 4.141 4.340 -0.000 0.000 0.204 336 Q C 1.903 177.893 176.000 -0.017 0.000 0.984 336 Q CA 1.838 57.607 55.803 -0.058 0.000 0.846 336 Q CB -0.208 28.413 28.738 -0.195 0.000 0.902 336 Q HN 0.437 nan 8.270 nan 0.000 0.421 337 Y N 0.698 121.103 120.300 0.175 0.000 2.263 337 Y HA -0.172 4.378 4.550 -0.000 0.000 0.292 337 Y C 2.426 178.512 175.900 0.309 0.000 1.130 337 Y CA 0.889 59.157 58.100 0.280 0.000 1.179 337 Y CB 0.152 38.806 38.460 0.323 0.000 0.998 337 Y HN 0.151 nan 8.280 nan 0.000 0.532 338 Q N -0.266 119.747 119.800 0.356 0.000 2.170 338 Q HA -0.199 4.141 4.340 -0.000 0.000 0.203 338 Q C 2.493 178.625 176.000 0.220 0.000 0.976 338 Q CA 1.182 57.124 55.803 0.232 0.000 0.858 338 Q CB -0.248 28.594 28.738 0.174 0.000 0.907 338 Q HN 0.538 nan 8.270 nan 0.000 0.433 339 A N 0.887 123.815 122.820 0.180 0.000 1.873 339 A HA -0.140 4.180 4.320 -0.000 0.000 0.215 339 A C 2.056 179.724 177.584 0.140 0.000 1.186 339 A CA 0.924 53.035 52.037 0.124 0.000 0.616 339 A CB -0.673 18.369 19.000 0.071 0.000 0.823 339 A HN 0.270 nan 8.150 nan 0.000 0.442 340 L N -1.938 119.389 121.223 0.173 0.000 2.013 340 L HA -0.217 4.123 4.340 -0.000 0.000 0.212 340 L C 2.504 179.444 176.870 0.118 0.000 1.073 340 L CA 1.611 56.530 54.840 0.131 0.000 0.753 340 L CB -0.679 41.474 42.059 0.157 0.000 0.890 340 L HN 0.375 nan 8.230 nan 0.000 0.432 341 F N 0.064 120.063 119.950 0.082 0.000 2.333 341 F HA -0.181 4.346 4.527 -0.000 0.000 0.300 341 F C 2.448 178.264 175.800 0.027 0.000 1.083 341 F CA 1.095 59.124 58.000 0.048 0.000 1.395 341 F CB -0.501 38.523 39.000 0.039 0.000 1.056 341 F HN 0.179 nan 8.300 nan 0.000 0.529 342 N N 0.523 119.342 118.700 0.200 0.000 2.270 342 N HA -0.084 4.656 4.740 -0.000 0.000 0.181 342 N C 1.773 177.322 175.510 0.064 0.000 1.016 342 N CA 0.833 53.952 53.050 0.115 0.000 0.870 342 N CB -0.165 38.379 38.487 0.096 0.000 0.979 342 N HN 0.268 nan 8.380 nan 0.000 0.431 343 L N 0.467 121.718 121.223 0.047 0.000 2.275 343 L HA -0.031 4.308 4.340 -0.000 0.000 0.215 343 L C 1.561 178.429 176.870 -0.002 0.000 1.119 343 L CA 0.777 55.626 54.840 0.015 0.000 0.790 343 L CB -0.163 41.898 42.059 0.003 0.000 0.919 343 L HN 0.019 nan 8.230 nan 0.000 0.443 344 E N 0.182 120.376 120.200 -0.010 0.000 2.481 344 E HA 0.025 4.375 4.350 -0.000 0.000 0.195 344 E C 1.568 178.170 176.600 0.003 0.000 1.047 344 E CA 0.748 57.131 56.400 -0.028 0.000 0.867 344 E CB 0.292 29.945 29.700 -0.078 0.000 0.858 344 E HN 0.467 nan 8.360 nan 0.000 0.513 345 G N 0.780 109.595 108.800 0.025 0.000 2.143 345 G HA2 -0.261 3.698 3.960 -0.000 0.000 0.249 345 G HA3 -0.261 3.698 3.960 -0.000 0.000 0.249 345 G C 0.329 175.254 174.900 0.042 0.000 0.981 345 G CA 0.449 45.566 45.100 0.029 0.000 0.665 345 G HN 0.158 nan 8.290 nan 0.000 0.528 346 V N 0.179 120.136 119.914 0.073 0.000 2.732 346 V HA 0.657 4.777 4.120 -0.000 0.000 0.310 346 V C -0.143 176.015 176.094 0.106 0.000 1.053 346 V CA -0.564 61.794 62.300 0.096 0.000 0.957 346 V CB 1.995 33.918 31.823 0.166 0.000 1.018 346 V HN 0.274 nan 8.190 nan 0.000 0.452 347 D N 2.820 123.248 120.400 0.046 0.000 2.427 347 D HA 0.342 4.982 4.640 -0.000 0.000 0.226 347 D C -0.821 175.433 176.300 -0.076 0.000 1.076 347 D CA -0.386 53.617 54.000 0.006 0.000 0.849 347 D CB 1.337 42.131 40.800 -0.010 0.000 1.052 347 D HN 0.336 nan 8.370 nan 0.000 0.515 348 L N 3.538 124.682 121.223 -0.131 0.000 2.290 348 L HA 0.450 4.789 4.340 -0.000 0.000 0.284 348 L C -0.379 176.323 176.870 -0.281 0.000 1.078 348 L CA 0.095 54.708 54.840 -0.378 0.000 0.815 348 L CB 0.968 42.647 42.059 -0.634 0.000 1.162 348 L HN 0.428 nan 8.230 nan 0.000 0.435 349 E N 4.482 124.467 120.200 -0.359 0.000 2.241 349 E HA 0.323 4.672 4.350 -0.000 0.000 0.263 349 E C -1.681 174.730 176.600 -0.314 0.000 0.882 349 E CA -0.624 55.648 56.400 -0.214 0.000 0.769 349 E CB 0.937 30.564 29.700 -0.121 0.000 1.185 349 E HN 0.507 nan 8.360 nan 0.000 0.415 350 F N 3.421 123.319 119.950 -0.086 0.000 2.405 350 F HA 0.389 4.916 4.527 -0.000 0.000 0.355 350 F C 0.846 176.615 175.800 -0.053 0.000 1.121 350 F CA -0.851 57.104 58.000 -0.074 0.000 1.112 350 F CB 0.834 39.798 39.000 -0.059 0.000 1.126 350 F HN 0.202 nan 8.300 nan 0.000 0.481 351 R N 2.401 122.957 120.500 0.094 0.000 2.543 351 R HA 0.034 4.373 4.340 -0.000 0.000 0.277 351 R C 0.818 177.160 176.300 0.070 0.000 1.074 351 R CA -0.121 56.011 56.100 0.055 0.000 1.076 351 R CB 0.370 30.680 30.300 0.017 0.000 0.993 351 R HN 0.647 nan 8.270 nan 0.000 0.459 352 D N 2.362 122.786 120.400 0.040 0.000 2.158 352 D HA -0.176 4.464 4.640 -0.000 0.000 0.197 352 D C 1.205 177.516 176.300 0.017 0.000 0.995 352 D CA 1.563 55.577 54.000 0.023 0.000 0.846 352 D CB 0.304 41.108 40.800 0.007 0.000 0.941 352 D HN 0.510 nan 8.370 nan 0.000 0.456 353 E N 0.761 120.971 120.200 0.016 0.000 2.153 353 E HA -0.074 4.276 4.350 -0.000 0.000 0.194 353 E C 2.040 178.652 176.600 0.020 0.000 0.988 353 E CA 1.049 57.455 56.400 0.010 0.000 0.811 353 E CB -0.221 29.482 29.700 0.005 0.000 0.746 353 E HN 0.268 nan 8.360 nan 0.000 0.466 354 A N 0.612 123.457 122.820 0.042 0.000 1.898 354 A HA -0.110 4.210 4.320 -0.000 0.000 0.216 354 A C 2.154 179.773 177.584 0.060 0.000 1.181 354 A CA 0.962 53.038 52.037 0.065 0.000 0.620 354 A CB -0.627 18.443 19.000 0.116 0.000 0.819 354 A HN 0.177 nan 8.150 nan 0.000 0.442 355 L N -0.371 120.879 121.223 0.046 0.000 2.012 355 L HA -0.221 4.119 4.340 -0.000 0.000 0.210 355 L C 2.479 179.339 176.870 -0.016 0.000 1.073 355 L CA 1.772 56.603 54.840 -0.016 0.000 0.748 355 L CB -0.661 41.371 42.059 -0.044 0.000 0.891 355 L HN 0.397 nan 8.230 nan 0.000 0.431 356 D N 0.243 120.638 120.400 -0.008 0.000 2.144 356 D HA -0.172 4.468 4.640 -0.000 0.000 0.199 356 D C 2.136 178.433 176.300 -0.005 0.000 0.984 356 D CA 1.431 55.425 54.000 -0.011 0.000 0.834 356 D CB 0.223 41.016 40.800 -0.011 0.000 0.955 356 D HN 0.273 nan 8.370 nan 0.000 0.465 357 A N 0.378 123.200 122.820 0.003 0.000 1.972 357 A HA -0.113 4.206 4.320 -0.000 0.000 0.219 357 A C 2.523 180.111 177.584 0.006 0.000 1.169 357 A CA 0.963 53.004 52.037 0.006 0.000 0.635 357 A CB -0.597 18.410 19.000 0.013 0.000 0.810 357 A HN 0.359 nan 8.150 nan 0.000 0.446 358 I N -0.560 120.014 120.570 0.006 0.000 2.286 358 I HA -0.204 3.965 4.170 -0.000 0.000 0.245 358 I C 2.961 179.077 176.117 -0.003 0.000 1.104 358 I CA 0.880 62.181 61.300 0.003 0.000 1.397 358 I CB -0.372 37.623 38.000 -0.007 0.000 1.072 358 I HN 0.341 nan 8.210 nan 0.000 0.417 359 A N 1.186 124.000 122.820 -0.009 0.000 1.858 359 A HA -0.225 4.094 4.320 -0.000 0.000 0.216 359 A C 2.316 179.898 177.584 -0.004 0.000 1.190 359 A CA 1.673 53.705 52.037 -0.009 0.000 0.617 359 A CB -0.506 18.485 19.000 -0.014 0.000 0.827 359 A HN 0.299 nan 8.150 nan 0.000 0.443 360 K N -0.434 119.963 120.400 -0.004 0.000 2.103 360 K HA -0.187 4.132 4.320 -0.000 0.000 0.207 360 K C 2.187 178.787 176.600 0.001 0.000 1.048 360 K CA 1.661 57.947 56.287 -0.002 0.000 0.930 360 K CB -0.146 32.352 32.500 -0.003 0.000 0.716 360 K HN 0.533 nan 8.250 nan 0.000 0.444 361 K N 0.807 121.208 120.400 0.003 0.000 2.103 361 K HA -0.067 4.253 4.320 -0.000 0.000 0.204 361 K C 2.099 178.703 176.600 0.007 0.000 1.052 361 K CA 1.012 57.302 56.287 0.006 0.000 0.945 361 K CB -0.029 32.476 32.500 0.007 0.000 0.722 361 K HN 0.102 nan 8.250 nan 0.000 0.443 362 A N 1.111 123.935 122.820 0.007 0.000 1.969 362 A HA -0.127 4.192 4.320 -0.000 0.000 0.218 362 A C 2.053 179.643 177.584 0.009 0.000 1.169 362 A CA 1.410 53.453 52.037 0.010 0.000 0.635 362 A CB -0.395 18.611 19.000 0.009 0.000 0.810 362 A HN 0.324 nan 8.150 nan 0.000 0.445 363 M N -0.726 118.878 119.600 0.006 0.000 2.254 363 M HA -0.060 4.420 4.480 -0.000 0.000 0.265 363 M C 2.408 178.712 176.300 0.006 0.000 1.066 363 M CA 1.226 56.530 55.300 0.006 0.000 1.123 363 M CB -0.362 32.239 32.600 0.003 0.000 1.388 363 M HN 0.447 nan 8.290 nan 0.000 0.425 364 A N 0.597 123.421 122.820 0.006 0.000 2.067 364 A HA -0.079 4.241 4.320 -0.000 0.000 0.219 364 A C 2.037 179.625 177.584 0.008 0.000 1.158 364 A CA 1.149 53.190 52.037 0.006 0.000 0.661 364 A CB -0.414 18.588 19.000 0.004 0.000 0.801 364 A HN 0.476 nan 8.150 nan 0.000 0.452 365 R N -1.767 118.739 120.500 0.009 0.000 2.362 365 R HA 0.272 4.612 4.340 -0.000 0.000 0.227 365 R C 1.095 177.403 176.300 0.013 0.000 0.905 365 R CA 0.666 56.773 56.100 0.011 0.000 1.067 365 R CB -0.043 30.265 30.300 0.013 0.000 1.078 365 R HN 0.373 nan 8.270 nan 0.000 0.516 366 K N 0.698 121.106 120.400 0.013 0.000 3.048 366 K HA -0.240 4.080 4.320 -0.000 0.000 0.274 366 K C 1.078 177.689 176.600 0.019 0.000 1.098 366 K CA 1.848 58.144 56.287 0.015 0.000 0.807 366 K CB -3.208 29.301 32.500 0.015 0.000 1.217 366 K HN 0.622 nan 8.250 nan 0.000 0.477 367 T N -4.205 110.361 114.554 0.019 0.000 2.985 367 T HA 0.380 4.730 4.350 -0.000 0.000 0.266 367 T C 2.317 177.031 174.700 0.024 0.000 1.076 367 T CA 1.389 63.502 62.100 0.022 0.000 1.135 367 T CB -0.269 68.612 68.868 0.021 0.000 0.890 367 T HN 2.471 nan 8.240 nan 0.000 0.480 368 G N 0.831 109.644 108.800 0.022 0.000 2.632 368 G HA2 0.072 4.032 3.960 -0.000 0.000 0.224 368 G HA3 0.072 4.032 3.960 -0.000 0.000 0.224 368 G C 0.941 175.854 174.900 0.022 0.000 1.341 368 G CA 0.075 45.189 45.100 0.023 0.000 0.880 368 G HN 1.014 nan 8.290 nan 0.000 0.566 369 A N -0.555 122.279 122.820 0.023 0.000 1.940 369 A HA -0.058 4.262 4.320 -0.000 0.000 0.219 369 A C 2.423 180.021 177.584 0.022 0.000 1.176 369 A CA 2.379 54.428 52.037 0.020 0.000 0.631 369 A CB -0.413 18.600 19.000 0.022 0.000 0.814 369 A HN 0.747 nan 8.150 nan 0.000 0.446 370 R N -1.026 119.489 120.500 0.025 0.000 2.115 370 R HA -0.087 4.253 4.340 -0.000 0.000 0.230 370 R C 2.064 178.383 176.300 0.030 0.000 1.111 370 R CA 0.947 57.063 56.100 0.027 0.000 0.976 370 R CB -0.461 29.855 30.300 0.027 0.000 0.870 370 R HN 0.513 nan 8.270 nan 0.000 0.445 371 G N 0.383 109.199 108.800 0.028 0.000 2.848 371 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.208 371 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.208 371 G C 1.281 176.198 174.900 0.030 0.000 1.152 371 G CA -0.119 44.998 45.100 0.028 0.000 0.789 371 G HN 0.117 nan 8.290 nan 0.000 0.531 372 L N -0.368 120.872 121.223 0.029 0.000 2.072 372 L HA 0.035 4.375 4.340 -0.000 0.000 0.205 372 L C 2.894 179.794 176.870 0.050 0.000 1.079 372 L CA 0.937 55.793 54.840 0.028 0.000 0.752 372 L CB -0.287 41.782 42.059 0.015 0.000 0.906 372 L HN 0.231 nan 8.230 nan 0.000 0.436 373 R N 0.445 120.986 120.500 0.067 0.000 2.083 373 R HA -0.209 4.131 4.340 -0.000 0.000 0.237 373 R C 2.563 178.931 176.300 0.113 0.000 1.137 373 R CA 2.015 58.183 56.100 0.114 0.000 0.951 373 R CB -0.315 30.046 30.300 0.101 0.000 0.851 373 R HN 0.388 nan 8.270 nan 0.000 0.434 374 S N 0.164 115.909 115.700 0.076 0.000 2.419 374 S HA -0.124 4.346 4.470 -0.000 0.000 0.235 374 S C 2.009 176.640 174.600 0.052 0.000 1.019 374 S CA 1.312 59.550 58.200 0.064 0.000 0.982 374 S CB -0.386 62.841 63.200 0.046 0.000 0.789 374 S HN 0.450 nan 8.310 nan 0.000 0.490 375 I N 0.854 121.451 120.570 0.045 0.000 2.406 375 I HA -0.049 4.120 4.170 -0.000 0.000 0.249 375 I C 2.365 178.499 176.117 0.028 0.000 1.122 375 I CA 0.764 62.083 61.300 0.031 0.000 1.431 375 I CB -0.297 37.718 38.000 0.025 0.000 1.087 375 I HN 0.234 nan 8.210 nan 0.000 0.424 376 V N 0.738 120.675 119.914 0.038 0.000 2.379 376 V HA -0.239 3.881 4.120 -0.000 0.000 0.245 376 V C 2.444 178.487 176.094 -0.086 0.000 1.044 376 V CA 1.801 64.101 62.300 0.001 0.000 1.036 376 V CB -0.562 31.284 31.823 0.039 0.000 0.664 376 V HN 0.449 nan 8.190 nan 0.000 0.453 377 E N 0.651 120.855 120.200 0.007 0.000 2.085 377 E HA -0.251 4.099 4.350 -0.000 0.000 0.194 377 E C 2.193 178.798 176.600 0.008 0.000 0.994 377 E CA 1.526 57.944 56.400 0.030 0.000 0.801 377 E CB -0.249 29.541 29.700 0.149 0.000 0.743 377 E HN 0.559 nan 8.360 nan 0.000 0.453 378 A N 0.755 123.585 122.820 0.017 0.000 1.972 378 A HA -0.046 4.274 4.320 -0.000 0.000 0.219 378 A C 2.284 179.868 177.584 -0.000 0.000 1.169 378 A CA 1.602 53.646 52.037 0.012 0.000 0.635 378 A CB -0.525 18.484 19.000 0.015 0.000 0.810 378 A HN 0.411 nan 8.150 nan 0.000 0.446 379 A N -0.942 121.870 122.820 -0.014 0.000 2.016 379 A HA 0.274 4.594 4.320 -0.000 0.000 0.217 379 A C 1.777 179.342 177.584 -0.032 0.000 1.162 379 A CA 1.029 53.055 52.037 -0.019 0.000 0.662 379 A CB -0.231 18.762 19.000 -0.011 0.000 0.812 379 A HN 0.436 nan 8.150 nan 0.000 0.450 380 L N -0.389 120.805 121.223 -0.048 0.000 2.766 380 L HA 0.200 4.539 4.340 -0.000 0.000 0.242 380 L C 1.921 178.832 176.870 0.068 0.000 1.136 380 L CA -0.233 54.608 54.840 0.003 0.000 0.933 380 L CB 0.170 42.199 42.059 -0.050 0.000 1.241 380 L HN 0.312 nan 8.230 nan 0.000 0.522 381 L N 0.609 121.857 121.223 0.043 0.000 1.976 381 L HA -0.215 4.125 4.340 -0.000 0.000 0.209 381 L C 1.927 178.848 176.870 0.084 0.000 1.071 381 L CA 2.123 57.001 54.840 0.064 0.000 0.746 381 L CB -0.333 41.748 42.059 0.037 0.000 0.890 381 L HN 0.329 nan 8.230 nan 0.000 0.432 382 D N -0.647 119.789 120.400 0.059 0.000 2.123 382 D HA -0.163 4.477 4.640 -0.000 0.000 0.196 382 D C 2.055 178.433 176.300 0.130 0.000 0.992 382 D CA 1.799 55.845 54.000 0.076 0.000 0.833 382 D CB -0.148 40.676 40.800 0.041 0.000 0.954 382 D HN 0.347 nan 8.370 nan 0.000 0.455 383 T N 0.698 115.319 114.554 0.111 0.000 2.708 383 T HA -0.095 4.255 4.350 -0.000 0.000 0.266 383 T C 2.082 176.840 174.700 0.097 0.000 1.037 383 T CA 0.858 63.032 62.100 0.124 0.000 1.146 383 T CB -0.158 68.811 68.868 0.169 0.000 0.865 383 T HN 0.152 nan 8.240 nan 0.000 0.435 384 M N -0.252 119.399 119.600 0.085 0.000 2.279 384 M HA -0.076 4.404 4.480 -0.000 0.000 0.264 384 M C 2.088 178.387 176.300 -0.001 0.000 1.062 384 M CA 1.425 56.692 55.300 -0.055 0.000 1.099 384 M CB -0.312 32.281 32.600 -0.011 0.000 1.394 384 M HN 0.324 nan 8.290 nan 0.000 0.426 385 Y N 1.627 121.910 120.300 -0.030 0.000 2.206 385 Y HA -0.203 4.347 4.550 -0.000 0.000 0.292 385 Y C 1.547 177.434 175.900 -0.021 0.000 1.123 385 Y CA 1.942 60.030 58.100 -0.021 0.000 1.142 385 Y CB 0.004 38.462 38.460 -0.003 0.000 1.006 385 Y HN 0.365 nan 8.280 nan 0.000 0.518 386 D N -0.644 119.774 120.400 0.031 0.000 2.368 386 D HA 0.001 4.641 4.640 -0.000 0.000 0.218 386 D C 1.589 177.861 176.300 -0.046 0.000 1.112 386 D CA 0.113 54.084 54.000 -0.049 0.000 0.834 386 D CB -0.370 40.482 40.800 0.088 0.000 0.953 386 D HN 0.365 nan 8.370 nan 0.000 0.505 387 L N 0.954 122.140 121.223 -0.063 0.000 2.023 387 L HA 0.123 4.463 4.340 -0.000 0.000 0.205 387 L C -0.907 175.914 176.870 -0.082 0.000 1.073 387 L CA 1.646 56.447 54.840 -0.065 0.000 0.745 387 L CB -1.196 40.785 42.059 -0.130 0.000 0.900 387 L HN -0.094 nan 8.230 nan 0.000 0.435 388 P HA -0.049 nan 4.420 nan 0.000 0.229 388 P C 1.251 178.501 177.300 -0.082 0.000 1.150 388 P CA 1.149 64.186 63.100 -0.105 0.000 0.765 388 P CB 0.006 31.629 31.700 -0.129 0.000 0.783 389 S N -1.325 114.328 115.700 -0.079 0.000 2.470 389 S HA 0.167 4.637 4.470 -0.000 0.000 0.222 389 S C 1.038 175.629 174.600 -0.015 0.000 1.024 389 S CA 0.292 58.459 58.200 -0.055 0.000 0.931 389 S CB -0.291 62.869 63.200 -0.067 0.000 0.791 389 S HN 0.198 nan 8.310 nan 0.000 0.513 390 M N 0.673 120.275 119.600 0.003 0.000 2.706 390 M HA 0.703 5.182 4.480 -0.000 0.000 0.304 390 M C -1.595 174.732 176.300 0.044 0.000 1.217 390 M CA -0.725 54.601 55.300 0.044 0.000 0.922 390 M CB 0.945 33.600 32.600 0.092 0.000 1.637 390 M HN -0.297 nan 8.290 nan 0.000 0.492 391 E N 1.467 121.714 120.200 0.077 0.000 2.267 391 E HA 0.403 4.753 4.350 -0.000 0.000 0.248 391 E C -1.887 174.771 176.600 0.097 0.000 0.899 391 E CA -0.567 55.872 56.400 0.064 0.000 0.764 391 E CB 0.935 30.664 29.700 0.049 0.000 1.227 391 E HN 0.650 nan 8.360 nan 0.000 0.421 392 D N 0.233 120.656 120.400 0.038 0.000 2.547 392 D HA 0.265 4.905 4.640 -0.000 0.000 0.231 392 D C 0.531 176.809 176.300 -0.036 0.000 1.099 392 D CA -1.001 52.983 54.000 -0.027 0.000 0.901 392 D CB 1.131 41.778 40.800 -0.255 0.000 1.478 392 D HN 0.063 nan 8.370 nan 0.000 0.471 393 V N -0.119 119.768 119.914 -0.044 0.000 2.270 393 V HA -0.042 4.078 4.120 -0.000 0.000 0.245 393 V C 1.006 177.079 176.094 -0.034 0.000 1.043 393 V CA 2.161 64.447 62.300 -0.025 0.000 1.014 393 V CB -1.052 30.761 31.823 -0.017 0.000 0.645 393 V HN 0.850 nan 8.190 nan 0.000 0.447 394 E N -0.789 119.367 120.200 -0.074 0.000 2.449 394 E HA 0.705 5.055 4.350 -0.000 0.000 0.278 394 E C -0.850 175.675 176.600 -0.124 0.000 0.992 394 E CA -0.716 55.638 56.400 -0.076 0.000 0.807 394 E CB 1.907 31.564 29.700 -0.071 0.000 1.350 394 E HN 0.080 nan 8.360 nan 0.000 0.462 395 K N 0.436 120.750 120.400 -0.142 0.000 2.468 395 K HA 0.621 4.941 4.320 -0.000 0.000 0.252 395 K C -1.403 175.047 176.600 -0.251 0.000 0.932 395 K CA -0.600 55.575 56.287 -0.187 0.000 0.794 395 K CB 1.992 34.396 32.500 -0.161 0.000 1.241 395 K HN 0.394 nan 8.250 nan 0.000 0.428 396 V N 2.202 121.984 119.914 -0.220 0.000 2.444 396 V HA 0.467 4.587 4.120 -0.000 0.000 0.294 396 V C -0.288 175.666 176.094 -0.233 0.000 1.022 396 V CA -1.098 61.068 62.300 -0.223 0.000 0.850 396 V CB 1.590 33.329 31.823 -0.140 0.000 0.992 396 V HN 0.640 nan 8.190 nan 0.000 0.426 397 V N 6.708 126.430 119.914 -0.319 0.000 2.432 397 V HA 0.495 4.615 4.120 -0.000 0.000 0.275 397 V C 0.188 176.215 176.094 -0.112 0.000 1.043 397 V CA -0.211 61.935 62.300 -0.256 0.000 0.925 397 V CB 1.224 32.792 31.823 -0.426 0.000 0.985 397 V HN 0.783 nan 8.190 nan 0.000 0.466 398 I N 1.250 121.782 120.570 -0.063 0.000 3.023 398 I HA 0.608 4.778 4.170 -0.000 0.000 0.312 398 I C 0.986 177.101 176.117 -0.003 0.000 1.056 398 I CA -0.899 60.387 61.300 -0.024 0.000 1.033 398 I CB 1.916 39.899 38.000 -0.028 0.000 1.233 398 I HN 0.549 nan 8.210 nan 0.000 0.462 399 D N 0.872 121.275 120.400 0.005 0.000 2.178 399 D HA -0.255 4.385 4.640 -0.000 0.000 0.202 399 D C 1.483 177.784 176.300 0.002 0.000 0.974 399 D CA 1.436 55.441 54.000 0.009 0.000 0.841 399 D CB -0.319 40.485 40.800 0.007 0.000 0.953 399 D HN 0.848 nan 8.370 nan 0.000 0.478 400 E N 0.335 120.533 120.200 -0.004 0.000 2.204 400 E HA -0.162 4.188 4.350 -0.000 0.000 0.194 400 E C 1.831 178.428 176.600 -0.006 0.000 0.989 400 E CA 1.021 57.418 56.400 -0.005 0.000 0.824 400 E CB 0.010 29.706 29.700 -0.007 0.000 0.756 400 E HN 0.221 nan 8.360 nan 0.000 0.477 401 S N -1.003 114.690 115.700 -0.011 0.000 2.414 401 S HA -0.049 4.420 4.470 -0.000 0.000 0.227 401 S C 1.799 176.395 174.600 -0.006 0.000 1.022 401 S CA 0.878 59.069 58.200 -0.015 0.000 0.958 401 S CB 0.128 63.309 63.200 -0.033 0.000 0.797 401 S HN 0.172 nan 8.310 nan 0.000 0.493 402 V N 3.102 123.017 119.914 0.003 0.000 2.283 402 V HA 0.008 4.127 4.120 -0.000 0.000 0.239 402 V C 2.418 178.517 176.094 0.008 0.000 1.035 402 V CA 1.465 63.772 62.300 0.011 0.000 1.018 402 V CB -0.747 31.092 31.823 0.026 0.000 0.658 402 V HN 0.697 nan 8.190 nan 0.000 0.459 403 I N 1.025 121.599 120.570 0.007 0.000 2.099 403 I HA -0.186 3.983 4.170 -0.000 0.000 0.239 403 I C 2.246 178.365 176.117 0.003 0.000 1.066 403 I CA 2.622 63.925 61.300 0.005 0.000 1.324 403 I CB -1.351 36.651 38.000 0.003 0.000 1.037 403 I HN 0.353 nan 8.210 nan 0.000 0.401 404 D N 0.116 120.517 120.400 0.001 0.000 2.249 404 D HA 0.241 4.881 4.640 -0.000 0.000 0.205 404 D C 2.173 178.474 176.300 0.001 0.000 0.962 404 D CA 1.254 55.254 54.000 0.001 0.000 0.860 404 D CB -0.652 40.148 40.800 -0.000 0.000 0.955 404 D HN 0.853 nan 8.370 nan 0.000 0.505 405 G N 0.256 109.056 108.800 0.000 0.000 2.186 405 G HA2 -0.451 3.509 3.960 -0.000 0.000 0.266 405 G HA3 -0.451 3.509 3.960 -0.000 0.000 0.266 405 G C 1.258 176.157 174.900 -0.001 0.000 0.982 405 G CA 1.511 46.611 45.100 -0.000 0.000 0.670 405 G HN 0.859 nan 8.290 nan 0.000 0.533 406 Q N -0.334 119.466 119.800 -0.001 0.000 2.049 406 Q HA 0.175 4.515 4.340 -0.000 0.000 0.198 406 Q C 1.621 177.621 176.000 0.001 0.000 0.971 406 Q CA 1.344 57.147 55.803 0.000 0.000 0.833 406 Q CB -0.107 28.631 28.738 0.000 0.000 0.896 406 Q HN 0.720 nan 8.270 nan 0.000 0.434 407 S N 0.411 116.110 115.700 -0.001 0.000 2.554 407 S HA 0.176 4.646 4.470 -0.000 0.000 0.278 407 S C -0.491 174.106 174.600 -0.005 0.000 1.242 407 S CA -0.781 57.417 58.200 -0.002 0.000 1.051 407 S CB 1.019 64.216 63.200 -0.005 0.000 0.986 407 S HN 0.250 nan 8.310 nan 0.000 0.502 408 E N 2.812 123.011 120.200 -0.001 0.000 2.283 408 E HA 0.417 4.767 4.350 -0.000 0.000 0.267 408 E C -2.361 174.228 176.600 -0.020 0.000 1.045 408 E CA -2.281 54.117 56.400 -0.004 0.000 0.884 408 E CB 0.234 29.941 29.700 0.012 0.000 1.106 408 E HN 0.472 nan 8.360 nan 0.000 0.408 409 P HA -0.039 nan 4.420 nan 0.000 0.264 409 P C -0.356 176.904 177.300 -0.067 0.000 1.179 409 P CA 0.452 63.506 63.100 -0.076 0.000 0.763 409 P CB 0.315 31.955 31.700 -0.100 0.000 0.806 410 L N 3.150 124.322 121.223 -0.086 0.000 2.367 410 L HA 0.185 4.525 4.340 -0.000 0.000 0.275 410 L C 0.203 176.998 176.870 -0.125 0.000 1.129 410 L CA -0.473 54.321 54.840 -0.077 0.000 0.839 410 L CB 0.021 42.039 42.059 -0.067 0.000 1.133 410 L HN 0.184 nan 8.230 nan 0.000 0.453 411 L N 4.808 125.938 121.223 -0.154 0.000 2.325 411 L HA 0.523 4.863 4.340 -0.000 0.000 0.278 411 L C -0.098 176.508 176.870 -0.441 0.000 1.023 411 L CA -0.101 54.525 54.840 -0.356 0.000 0.811 411 L CB 1.628 43.378 42.059 -0.515 0.000 1.249 411 L HN 0.368 nan 8.230 nan 0.000 0.431 412 I N 3.374 123.676 120.570 -0.447 0.000 2.410 412 I HA 0.308 4.477 4.170 -0.000 0.000 0.286 412 I C -1.033 174.896 176.117 -0.312 0.000 1.009 412 I CA -0.707 60.426 61.300 -0.278 0.000 1.111 412 I CB 1.024 38.949 38.000 -0.126 0.000 1.262 412 I HN 0.422 nan 8.210 nan 0.000 0.443 413 Y N 4.230 124.531 120.300 0.002 0.000 2.352 413 Y HA 0.763 5.313 4.550 -0.000 0.000 0.326 413 Y C 0.889 176.791 175.900 0.003 0.000 1.166 413 Y CA -0.470 57.632 58.100 0.004 0.000 1.182 413 Y CB 1.777 40.239 38.460 0.003 0.000 1.216 413 Y HN 0.592 nan 8.280 nan 0.000 0.474 414 G N 0.000 108.890 108.800 0.150 0.000 5.446 414 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 414 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 414 G CA 0.000 45.151 45.100 0.086 0.000 0.502 414 G HN 0.000 nan 8.290 nan 0.000 0.925