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_A DATA FIRST_RESID 63 DATA SEQUENCE ALPTPHEIRN HLDDYVIGQE QAKKVLAVAV YNHYKRLRNG DTSNGVELGK DATA SEQUENCE SNILLIGPTG SGKTLLAETL ARLLDVPFTM ADATTLTEAG YVGEDVENII DATA SEQUENCE QKLLQKCDYD VQKAQRGIVY IDQIDKISRK SDNPXXXRDV SGEGVQQALL DATA SEQUENCE KLIEGTXXXX XXXXXXXXXX XXFLQVDTSK ILFICGGAFA GLDKVISHRV DATA SEQUENCE ETGSXXXXXX XXXXXXDKAS EGELLAQVEP EDLIKFGLIP EFIGRLPVVA DATA SEQUENCE TLNELSEEAL IQILKEPKNA LTKQYQALFN LEGVDLEFRD EALDAIAKKA DATA SEQUENCE MARKTGARGL RSIVEAALLD TMYDLPSMED VEKVVIDESV IDGQSEPLLI DATA SEQUENCE Y 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 0.000 177.597 177.584 0.022 0.000 1.274 63 A CA 0.000 52.044 52.037 0.013 0.000 0.836 63 A CB 0.000 19.010 19.000 0.017 0.000 0.831 64 L N 3.041 124.285 121.223 0.035 0.000 2.485 64 L HA 0.302 4.642 4.340 -0.000 0.000 0.275 64 L C -1.795 175.157 176.870 0.136 0.000 1.207 64 L CA -1.224 53.655 54.840 0.065 0.000 0.855 64 L CB 0.662 42.750 42.059 0.048 0.000 1.114 64 L HN 0.486 nan 8.230 nan 0.000 0.485 65 P HA 0.160 nan 4.420 nan 0.000 0.286 65 P C -0.492 176.924 177.300 0.192 0.000 1.269 65 P CA -0.590 62.598 63.100 0.147 0.000 0.787 65 P CB 0.844 32.621 31.700 0.129 0.000 0.920 66 T N 1.192 115.787 114.554 0.068 0.000 2.855 66 T HA 0.058 4.408 4.350 -0.000 0.000 0.322 66 T C -1.709 172.924 174.700 -0.112 0.000 1.088 66 T CA -0.933 61.087 62.100 -0.133 0.000 1.104 66 T CB -0.361 68.425 68.868 -0.137 0.000 0.996 66 T HN 0.181 nan 8.240 nan 0.000 0.549 67 P HA -0.135 nan 4.420 nan 0.000 0.218 67 P C 1.508 178.807 177.300 -0.001 0.000 1.148 67 P CA 1.289 64.337 63.100 -0.087 0.000 0.822 67 P CB -0.141 31.484 31.700 -0.124 0.000 0.784 68 H N -0.169 118.820 119.070 -0.135 0.000 2.353 68 H HA -0.139 4.417 4.556 -0.000 0.000 0.298 68 H C 1.825 177.082 175.328 -0.118 0.000 1.103 68 H CA 1.421 57.404 56.048 -0.108 0.000 1.293 68 H CB -0.000 29.700 29.762 -0.102 0.000 1.372 68 H HN 0.314 nan 8.280 nan 0.000 0.501 69 E N 0.344 120.555 120.200 0.019 0.000 2.072 69 E HA -0.089 4.261 4.350 -0.000 0.000 0.190 69 E C 2.358 178.893 176.600 -0.108 0.000 0.982 69 E CA 0.558 56.908 56.400 -0.083 0.000 0.803 69 E CB 0.107 29.815 29.700 0.012 0.000 0.755 69 E HN 0.439 nan 8.360 nan 0.000 0.453 70 I N 1.013 121.590 120.570 0.011 0.000 2.226 70 I HA -0.280 3.890 4.170 -0.000 0.000 0.245 70 I C 2.736 178.850 176.117 -0.005 0.000 1.100 70 I CA 1.115 62.445 61.300 0.049 0.000 1.374 70 I CB -0.239 37.803 38.000 0.069 0.000 1.057 70 I HN 0.039 nan 8.210 nan 0.000 0.413 71 R N 1.204 121.675 120.500 -0.048 0.000 2.092 71 R HA -0.190 4.150 4.340 -0.000 0.000 0.231 71 R C 2.275 178.524 176.300 -0.084 0.000 1.119 71 R CA 1.550 57.612 56.100 -0.064 0.000 0.970 71 R CB -0.281 29.961 30.300 -0.097 0.000 0.864 71 R HN 0.266 nan 8.270 nan 0.000 0.440 72 N N 0.483 119.089 118.700 -0.158 0.000 2.104 72 N HA -0.204 4.535 4.740 -0.000 0.000 0.190 72 N C 1.383 176.808 175.510 -0.142 0.000 1.024 72 N CA 1.550 54.481 53.050 -0.198 0.000 0.853 72 N CB -0.270 38.027 38.487 -0.318 0.000 1.008 72 N HN 0.426 nan 8.380 nan 0.000 0.424 73 H N 0.118 119.196 119.070 0.014 0.000 2.470 73 H HA 0.089 4.645 4.556 -0.000 0.000 0.289 73 H C 2.030 177.379 175.328 0.034 0.000 1.033 73 H CA 0.388 56.455 56.048 0.032 0.000 1.331 73 H CB 0.004 29.753 29.762 -0.020 0.000 1.414 73 H HN 0.245 nan 8.280 nan 0.000 0.545 74 L N 0.327 121.601 121.223 0.085 0.000 2.217 74 L HA -0.107 4.233 4.340 -0.000 0.000 0.211 74 L C 1.870 178.795 176.870 0.093 0.000 1.107 74 L CA 0.682 55.551 54.840 0.048 0.000 0.783 74 L CB -0.072 41.987 42.059 0.001 0.000 0.919 74 L HN 0.032 nan 8.230 nan 0.000 0.442 75 D N 0.056 120.498 120.400 0.070 0.000 2.264 75 D HA -0.149 4.491 4.640 -0.000 0.000 0.208 75 D C 1.569 177.919 176.300 0.084 0.000 0.966 75 D CA 0.927 54.956 54.000 0.050 0.000 0.864 75 D CB 0.012 40.817 40.800 0.007 0.000 0.933 75 D HN 0.322 nan 8.370 nan 0.000 0.499 76 D N -0.764 119.739 120.400 0.172 0.000 2.194 76 D HA -0.096 4.544 4.640 -0.000 0.000 0.204 76 D C 1.410 177.747 176.300 0.061 0.000 0.964 76 D CA 0.736 54.817 54.000 0.136 0.000 0.846 76 D CB -0.100 40.834 40.800 0.223 0.000 0.962 76 D HN 0.351 nan 8.370 nan 0.000 0.490 77 Y N -0.102 120.191 120.300 -0.011 0.000 2.507 77 Y HA 0.225 4.775 4.550 -0.000 0.000 0.263 77 Y C 0.670 176.551 175.900 -0.032 0.000 1.093 77 Y CA -0.135 57.949 58.100 -0.027 0.000 1.285 77 Y CB 0.706 39.143 38.460 -0.038 0.000 1.115 77 Y HN -0.300 nan 8.280 nan 0.000 0.533 78 V N 2.030 122.022 119.914 0.129 0.000 2.540 78 V HA 0.325 4.445 4.120 -0.000 0.000 0.302 78 V C -0.290 175.821 176.094 0.028 0.000 1.035 78 V CA -1.292 61.042 62.300 0.056 0.000 0.873 78 V CB 2.248 34.094 31.823 0.038 0.000 0.992 78 V HN -0.053 nan 8.190 nan 0.000 0.428 79 I N 4.315 124.891 120.570 0.010 0.000 2.342 79 I HA 0.635 4.805 4.170 -0.000 0.000 0.291 79 I C 1.139 177.255 176.117 -0.002 0.000 1.010 79 I CA 0.378 61.678 61.300 -0.000 0.000 1.308 79 I CB 0.912 38.907 38.000 -0.008 0.000 1.400 79 I HN 0.929 nan 8.210 nan 0.000 0.488 80 G N 5.137 113.934 108.800 -0.005 0.000 2.601 80 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.252 80 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.252 80 G C 0.020 174.917 174.900 -0.006 0.000 1.294 80 G CA -0.131 44.965 45.100 -0.007 0.000 0.912 80 G HN 0.732 nan 8.290 nan 0.000 0.574 81 Q N -1.524 118.272 119.800 -0.007 0.000 2.487 81 Q HA -0.182 4.158 4.340 -0.000 0.000 0.279 81 Q C 1.237 177.230 176.000 -0.012 0.000 1.228 81 Q CA 1.685 57.484 55.803 -0.006 0.000 0.873 81 Q CB -1.570 27.167 28.738 -0.001 0.000 1.260 81 Q HN 0.826 nan 8.270 nan 0.000 0.471 82 E N 0.643 120.833 120.200 -0.017 0.000 2.118 82 E HA -0.165 4.185 4.350 -0.000 0.000 0.195 82 E C 1.771 178.354 176.600 -0.028 0.000 0.992 82 E CA 0.996 57.380 56.400 -0.027 0.000 0.804 82 E CB 0.175 29.856 29.700 -0.032 0.000 0.741 82 E HN 0.421 nan 8.360 nan 0.000 0.458 83 Q N 0.048 119.835 119.800 -0.023 0.000 2.046 83 Q HA -0.021 4.319 4.340 -0.000 0.000 0.200 83 Q C 2.132 178.123 176.000 -0.016 0.000 0.975 83 Q CA 1.416 57.206 55.803 -0.021 0.000 0.836 83 Q CB -0.382 28.345 28.738 -0.018 0.000 0.896 83 Q HN 0.252 nan 8.270 nan 0.000 0.428 84 A N 0.885 123.698 122.820 -0.011 0.000 1.933 84 A HA -0.207 4.112 4.320 -0.000 0.000 0.218 84 A C 2.084 179.666 177.584 -0.003 0.000 1.175 84 A CA 1.796 53.830 52.037 -0.004 0.000 0.628 84 A CB -0.314 18.687 19.000 0.002 0.000 0.814 84 A HN 0.278 nan 8.150 nan 0.000 0.444 85 K N -0.362 120.032 120.400 -0.010 0.000 2.148 85 K HA -0.090 4.230 4.320 -0.000 0.000 0.204 85 K C 2.147 178.737 176.600 -0.016 0.000 1.050 85 K CA 1.417 57.697 56.287 -0.012 0.000 0.942 85 K CB -0.082 32.407 32.500 -0.019 0.000 0.724 85 K HN 0.502 nan 8.250 nan 0.000 0.446 86 K N 0.780 121.165 120.400 -0.026 0.000 2.026 86 K HA -0.128 4.192 4.320 -0.000 0.000 0.208 86 K C 1.887 178.482 176.600 -0.007 0.000 1.048 86 K CA 1.260 57.528 56.287 -0.031 0.000 0.929 86 K CB 0.032 32.508 32.500 -0.041 0.000 0.713 86 K HN -0.070 nan 8.250 nan 0.000 0.439 87 V N 1.986 121.899 119.914 -0.001 0.000 2.261 87 V HA -0.274 3.846 4.120 -0.000 0.000 0.246 87 V C 2.387 178.498 176.094 0.029 0.000 1.047 87 V CA 1.696 64.003 62.300 0.012 0.000 1.015 87 V CB -0.413 31.414 31.823 0.005 0.000 0.642 87 V HN 0.329 nan 8.190 nan 0.000 0.446 88 L N 0.052 121.292 121.223 0.028 0.000 2.079 88 L HA -0.188 4.152 4.340 -0.000 0.000 0.210 88 L C 2.747 179.656 176.870 0.065 0.000 1.081 88 L CA 1.552 56.418 54.840 0.044 0.000 0.752 88 L CB -0.866 41.214 42.059 0.034 0.000 0.896 88 L HN 0.382 nan 8.230 nan 0.000 0.433 89 A N -0.206 122.644 122.820 0.050 0.000 1.883 89 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 89 A C 2.337 179.987 177.584 0.111 0.000 1.186 89 A CA 1.959 54.035 52.037 0.066 0.000 0.624 89 A CB -0.816 18.195 19.000 0.018 0.000 0.822 89 A HN 0.191 nan 8.150 nan 0.000 0.444 90 V N -0.191 119.775 119.914 0.086 0.000 2.270 90 V HA -0.215 3.905 4.120 -0.000 0.000 0.245 90 V C 3.084 179.282 176.094 0.172 0.000 1.043 90 V CA 1.912 64.284 62.300 0.121 0.000 1.014 90 V CB -1.412 30.455 31.823 0.073 0.000 0.645 90 V HN 0.627 nan 8.190 nan 0.000 0.447 91 A N -0.190 122.701 122.820 0.119 0.000 1.873 91 A HA -0.225 4.095 4.320 -0.000 0.000 0.218 91 A C 2.438 180.116 177.584 0.156 0.000 1.193 91 A CA 2.516 54.620 52.037 0.110 0.000 0.629 91 A CB -0.947 18.091 19.000 0.064 0.000 0.826 91 A HN 0.306 nan 8.150 nan 0.000 0.447 92 V N -1.527 118.493 119.914 0.177 0.000 2.261 92 V HA -0.291 3.829 4.120 -0.000 0.000 0.246 92 V C 2.313 178.626 176.094 0.365 0.000 1.047 92 V CA 2.310 64.767 62.300 0.261 0.000 1.015 92 V CB -0.955 31.013 31.823 0.242 0.000 0.642 92 V HN 0.718 nan 8.190 nan 0.000 0.446 93 Y N 1.856 122.268 120.300 0.187 0.000 2.053 93 Y HA -0.325 4.225 4.550 -0.000 0.000 0.277 93 Y C 2.558 178.552 175.900 0.157 0.000 1.159 93 Y CA 2.399 60.597 58.100 0.164 0.000 1.125 93 Y CB -0.498 38.023 38.460 0.102 0.000 0.969 93 Y HN 0.328 nan 8.280 nan 0.000 0.492 94 N N -0.619 118.205 118.700 0.207 0.000 2.104 94 N HA -0.242 4.498 4.740 -0.000 0.000 0.190 94 N C 1.795 177.308 175.510 0.004 0.000 1.024 94 N CA 1.786 54.879 53.050 0.072 0.000 0.853 94 N CB -0.919 37.651 38.487 0.138 0.000 1.008 94 N HN 0.608 nan 8.380 nan 0.000 0.424 95 H N -0.278 118.770 119.070 -0.038 0.000 2.290 95 H HA -0.117 4.439 4.556 -0.000 0.000 0.298 95 H C 1.569 176.764 175.328 -0.221 0.000 1.087 95 H CA 1.943 57.902 56.048 -0.149 0.000 1.291 95 H CB -0.374 29.257 29.762 -0.220 0.000 1.369 95 H HN 0.282 nan 8.280 nan 0.000 0.492 96 Y N -0.192 120.059 120.300 -0.081 0.000 2.395 96 Y HA -0.046 4.504 4.550 -0.000 0.000 0.293 96 Y C 2.513 178.285 175.900 -0.214 0.000 1.123 96 Y CA 1.056 59.066 58.100 -0.151 0.000 1.227 96 Y CB 0.006 38.439 38.460 -0.046 0.000 1.012 96 Y HN 0.152 nan 8.280 nan 0.000 0.552 97 K N 1.182 121.486 120.400 -0.160 0.000 2.097 97 K HA -0.191 4.129 4.320 -0.000 0.000 0.206 97 K C 2.181 178.683 176.600 -0.163 0.000 1.049 97 K CA 1.416 57.547 56.287 -0.261 0.000 0.933 97 K CB -0.151 32.053 32.500 -0.494 0.000 0.717 97 K HN 0.157 nan 8.250 nan 0.000 0.442 98 R N 0.024 120.424 120.500 -0.165 0.000 2.066 98 R HA -0.036 4.304 4.340 -0.000 0.000 0.232 98 R C 2.232 178.440 176.300 -0.152 0.000 1.131 98 R CA 1.516 57.529 56.100 -0.145 0.000 0.955 98 R CB -0.366 29.839 30.300 -0.158 0.000 0.851 98 R HN 0.214 nan 8.270 nan 0.000 0.432 99 L N 0.452 121.545 121.223 -0.217 0.000 2.012 99 L HA -0.205 4.135 4.340 -0.000 0.000 0.210 99 L C 2.717 179.536 176.870 -0.086 0.000 1.073 99 L CA 1.652 56.387 54.840 -0.176 0.000 0.748 99 L CB -0.376 41.547 42.059 -0.227 0.000 0.891 99 L HN 0.246 nan 8.230 nan 0.000 0.431 100 R N -0.407 120.056 120.500 -0.061 0.000 2.148 100 R HA -0.069 4.271 4.340 -0.000 0.000 0.223 100 R C 1.250 177.527 176.300 -0.039 0.000 1.088 100 R CA 0.868 56.948 56.100 -0.034 0.000 0.985 100 R CB -0.308 29.977 30.300 -0.025 0.000 0.880 100 R HN 0.340 nan 8.270 nan 0.000 0.451 101 N N -0.077 118.592 118.700 -0.052 0.000 2.322 101 N HA 0.049 4.789 4.740 -0.000 0.000 0.194 101 N C 0.276 175.762 175.510 -0.039 0.000 1.126 101 N CA 0.594 53.620 53.050 -0.041 0.000 0.845 101 N CB 0.857 39.319 38.487 -0.042 0.000 0.976 101 N HN 0.326 nan 8.380 nan 0.000 0.475 102 G N 0.239 109.012 108.800 -0.045 0.000 2.323 102 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.292 102 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.292 102 G C 0.652 175.526 174.900 -0.044 0.000 1.040 102 G CA 1.362 46.437 45.100 -0.041 0.000 0.942 102 G HN 0.723 nan 8.290 nan 0.000 0.506 103 D N -2.504 117.861 120.400 -0.058 0.000 4.259 103 D HA 0.105 4.745 4.640 -0.000 0.000 0.150 103 D C 1.551 177.830 176.300 -0.035 0.000 0.731 103 D CA 3.187 57.156 54.000 -0.052 0.000 1.138 103 D CB -1.580 39.191 40.800 -0.048 0.000 0.540 103 D HN 2.574 nan 8.370 nan 0.000 0.507 104 T N -3.620 110.919 114.554 -0.026 0.000 2.991 104 T HA 0.756 5.106 4.350 -0.000 0.000 0.303 104 T C 0.111 174.803 174.700 -0.014 0.000 1.015 104 T CA 0.883 62.972 62.100 -0.018 0.000 1.007 104 T CB 1.287 70.147 68.868 -0.014 0.000 1.034 104 T HN 2.089 nan 8.240 nan 0.000 0.446 105 S N 2.056 117.749 115.700 -0.012 0.000 2.558 105 S HA 0.514 4.984 4.470 -0.000 0.000 0.288 105 S C 1.387 175.982 174.600 -0.007 0.000 1.318 105 S CA 0.921 59.116 58.200 -0.009 0.000 1.056 105 S CB -1.179 62.017 63.200 -0.007 0.000 0.853 105 S HN 2.282 nan 8.310 nan 0.000 0.505 106 N N 0.050 118.746 118.700 -0.006 0.000 1.504 106 N HA 0.008 4.748 4.740 -0.000 0.000 0.155 106 N C 1.062 176.569 175.510 -0.005 0.000 0.736 106 N CA 1.863 54.910 53.050 -0.004 0.000 1.095 106 N CB -1.400 37.085 38.487 -0.003 0.000 1.315 106 N HN 2.307 nan 8.380 nan 0.000 0.467 107 G N -0.544 108.253 108.800 -0.004 0.000 2.814 107 G HA2 0.734 4.694 3.960 -0.000 0.000 0.300 107 G HA3 0.734 4.694 3.960 -0.000 0.000 0.300 107 G C -0.674 174.223 174.900 -0.004 0.000 1.406 107 G CA 0.673 45.770 45.100 -0.004 0.000 1.041 107 G HN 1.609 nan 8.290 nan 0.000 0.532 108 V N 1.003 120.914 119.914 -0.006 0.000 3.206 108 V HA 0.535 4.655 4.120 -0.000 0.000 0.305 108 V C -0.884 175.206 176.094 -0.006 0.000 1.257 108 V CA -1.221 61.076 62.300 -0.005 0.000 1.057 108 V CB 2.392 34.212 31.823 -0.006 0.000 1.075 108 V HN 0.568 nan 8.190 nan 0.000 0.443 109 E N 1.281 121.478 120.200 -0.005 0.000 2.231 109 E HA 0.768 5.118 4.350 -0.000 0.000 0.277 109 E C -0.820 175.776 176.600 -0.007 0.000 0.999 109 E CA -0.154 56.243 56.400 -0.005 0.000 0.827 109 E CB 1.642 31.340 29.700 -0.003 0.000 1.101 109 E HN 0.885 nan 8.360 nan 0.000 0.393 110 L N 0.472 121.690 121.223 -0.008 0.000 2.505 110 L HA 0.666 5.006 4.340 -0.000 0.000 0.266 110 L C 0.531 177.399 176.870 -0.005 0.000 0.954 110 L CA -0.717 54.116 54.840 -0.010 0.000 0.852 110 L CB 1.403 43.448 42.059 -0.023 0.000 1.282 110 L HN 0.548 nan 8.230 nan 0.000 0.403 111 G N 0.839 109.640 108.800 0.002 0.000 2.432 111 G HA2 0.356 4.316 3.960 -0.000 0.000 0.239 111 G HA3 0.356 4.316 3.960 -0.000 0.000 0.239 111 G C 0.731 175.645 174.900 0.023 0.000 1.291 111 G CA 0.165 45.271 45.100 0.010 0.000 0.863 111 G HN 1.038 nan 8.290 nan 0.000 0.560 112 K N 0.380 120.797 120.400 0.027 0.000 2.097 112 K HA -0.047 4.272 4.320 -0.000 0.000 0.205 112 K C 1.803 178.464 176.600 0.102 0.000 1.050 112 K CA 1.160 57.481 56.287 0.056 0.000 0.938 112 K CB 0.019 32.539 32.500 0.034 0.000 0.718 112 K HN 0.590 nan 8.250 nan 0.000 0.442 113 S N 0.200 115.937 115.700 0.063 0.000 3.171 113 S HA -0.111 4.359 4.470 -0.000 0.000 0.279 113 S C -0.496 174.109 174.600 0.007 0.000 1.294 113 S CA 0.334 58.573 58.200 0.064 0.000 1.077 113 S CB -1.559 61.732 63.200 0.151 0.000 1.298 113 S HN 0.378 nan 8.310 nan 0.000 0.666 114 N N 1.330 120.032 118.700 0.003 0.000 2.479 114 N HA 0.441 5.181 4.740 -0.000 0.000 0.257 114 N C 0.161 175.657 175.510 -0.022 0.000 1.232 114 N CA 0.594 53.640 53.050 -0.008 0.000 0.920 114 N CB 0.301 38.792 38.487 0.006 0.000 1.105 114 N HN 0.587 nan 8.380 nan 0.000 0.444 115 I N 0.896 121.466 120.570 -0.001 0.000 2.603 115 I HA 0.326 4.495 4.170 -0.000 0.000 0.300 115 I C -0.572 175.554 176.117 0.015 0.000 1.017 115 I CA -1.080 60.224 61.300 0.008 0.000 1.098 115 I CB 1.871 39.892 38.000 0.036 0.000 1.279 115 I HN 0.148 nan 8.210 nan 0.000 0.437 116 L N 6.695 127.917 121.223 -0.001 0.000 2.353 116 L HA 0.479 4.819 4.340 -0.000 0.000 0.270 116 L C -1.053 175.833 176.870 0.026 0.000 1.003 116 L CA -0.144 54.700 54.840 0.008 0.000 0.862 116 L CB 0.895 42.921 42.059 -0.055 0.000 1.221 116 L HN 0.470 nan 8.230 nan 0.000 0.430 117 L N 6.261 127.545 121.223 0.101 0.000 2.313 117 L HA 0.408 4.748 4.340 -0.000 0.000 0.282 117 L C -0.478 176.460 176.870 0.113 0.000 1.092 117 L CA 0.006 54.915 54.840 0.116 0.000 0.831 117 L CB 0.778 42.962 42.059 0.208 0.000 1.159 117 L HN 0.578 nan 8.230 nan 0.000 0.442 118 I N 3.580 124.173 120.570 0.038 0.000 2.411 118 I HA 0.610 4.780 4.170 -0.000 0.000 0.284 118 I C 0.255 176.401 176.117 0.048 0.000 1.012 118 I CA -0.282 61.034 61.300 0.026 0.000 1.119 118 I CB 1.727 39.616 38.000 -0.185 0.000 1.261 118 I HN 0.648 nan 8.210 nan 0.000 0.448 119 G N 5.902 114.764 108.800 0.104 0.000 2.601 119 G HA2 0.585 4.545 3.960 -0.000 0.000 0.291 119 G HA3 0.585 4.545 3.960 -0.000 0.000 0.291 119 G C -3.333 171.621 174.900 0.091 0.000 1.456 119 G CA -1.077 44.069 45.100 0.077 0.000 0.804 119 G HN 0.167 nan 8.290 nan 0.000 0.499 120 P HA 0.251 nan 4.420 nan 0.000 0.271 120 P C 0.423 177.761 177.300 0.063 0.000 1.244 120 P CA -0.005 63.133 63.100 0.063 0.000 0.793 120 P CB 0.305 32.032 31.700 0.046 0.000 0.984 121 T N 0.210 114.798 114.554 0.057 0.000 2.930 121 T HA 0.352 4.701 4.350 -0.000 0.000 0.306 121 T C 1.060 175.787 174.700 0.045 0.000 1.045 121 T CA 0.865 62.999 62.100 0.055 0.000 1.134 121 T CB -0.436 68.461 68.868 0.048 0.000 0.961 121 T HN 0.841 nan 8.240 nan 0.000 0.545 122 G N 1.856 110.683 108.800 0.045 0.000 2.338 122 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.296 122 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.296 122 G C 0.734 175.650 174.900 0.027 0.000 1.040 122 G CA 0.438 45.557 45.100 0.032 0.000 1.004 122 G HN 1.028 nan 8.290 nan 0.000 0.509 123 S N -2.128 113.591 115.700 0.032 0.000 2.506 123 S HA 0.509 4.979 4.470 -0.000 0.000 0.219 123 S C 1.826 176.436 174.600 0.018 0.000 1.031 123 S CA 1.132 59.348 58.200 0.026 0.000 0.911 123 S CB 0.918 64.138 63.200 0.034 0.000 0.812 123 S HN 2.209 nan 8.310 nan 0.000 0.497 124 G N 1.385 110.195 108.800 0.015 0.000 2.273 124 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.162 124 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.162 124 G C 0.746 175.633 174.900 -0.022 0.000 1.006 124 G CA 0.106 45.204 45.100 -0.004 0.000 0.704 124 G HN 0.358 nan 8.290 nan 0.000 0.487 125 K N 0.284 120.687 120.400 0.005 0.000 2.034 125 K HA -0.155 4.165 4.320 -0.000 0.000 0.214 125 K C 2.480 178.964 176.600 -0.193 0.000 1.051 125 K CA 2.160 58.449 56.287 0.003 0.000 0.931 125 K CB -0.505 32.079 32.500 0.141 0.000 0.715 125 K HN 0.343 nan 8.250 nan 0.000 0.446 126 T N 2.086 116.494 114.554 -0.243 0.000 2.708 126 T HA -0.135 4.215 4.350 -0.000 0.000 0.266 126 T C 1.830 176.348 174.700 -0.304 0.000 1.037 126 T CA 1.105 62.943 62.100 -0.438 0.000 1.146 126 T CB -0.296 68.462 68.868 -0.184 0.000 0.865 126 T HN 0.082 nan 8.240 nan 0.000 0.435 127 L N 1.068 122.189 121.223 -0.169 0.000 2.012 127 L HA -0.008 4.332 4.340 -0.000 0.000 0.210 127 L C 2.221 178.991 176.870 -0.167 0.000 1.073 127 L CA 1.562 56.321 54.840 -0.136 0.000 0.748 127 L CB -0.858 41.167 42.059 -0.056 0.000 0.891 127 L HN 0.246 nan 8.230 nan 0.000 0.431 128 L N -0.756 120.387 121.223 -0.133 0.000 2.013 128 L HA -0.273 4.067 4.340 -0.000 0.000 0.212 128 L C 2.675 179.452 176.870 -0.156 0.000 1.073 128 L CA 1.484 56.258 54.840 -0.111 0.000 0.753 128 L CB -1.005 41.020 42.059 -0.057 0.000 0.890 128 L HN 0.418 nan 8.230 nan 0.000 0.432 129 A N -0.068 122.635 122.820 -0.195 0.000 1.865 129 A HA -0.245 4.075 4.320 -0.000 0.000 0.217 129 A C 2.150 179.471 177.584 -0.438 0.000 1.191 129 A CA 1.921 53.866 52.037 -0.154 0.000 0.623 129 A CB -0.562 18.385 19.000 -0.089 0.000 0.826 129 A HN 0.492 nan 8.150 nan 0.000 0.444 130 E N -0.877 118.899 120.200 -0.707 0.000 2.085 130 E HA -0.144 4.206 4.350 -0.000 0.000 0.194 130 E C 2.093 178.343 176.600 -0.584 0.000 0.994 130 E CA 1.655 57.448 56.400 -1.012 0.000 0.801 130 E CB -0.397 28.917 29.700 -0.643 0.000 0.743 130 E HN 0.620 nan 8.360 nan 0.000 0.453 131 T N 1.697 116.014 114.554 -0.395 0.000 2.777 131 T HA -0.105 4.245 4.350 -0.000 0.000 0.266 131 T C 2.006 176.517 174.700 -0.316 0.000 1.040 131 T CA 0.712 62.582 62.100 -0.383 0.000 1.141 131 T CB -0.233 68.424 68.868 -0.352 0.000 0.868 131 T HN 0.065 nan 8.240 nan 0.000 0.444 132 L N 0.879 121.969 121.223 -0.222 0.000 2.013 132 L HA -0.216 4.124 4.340 -0.000 0.000 0.212 132 L C 3.058 179.857 176.870 -0.119 0.000 1.073 132 L CA 1.565 56.333 54.840 -0.121 0.000 0.753 132 L CB -0.743 41.296 42.059 -0.033 0.000 0.890 132 L HN 0.264 nan 8.230 nan 0.000 0.432 133 A N -0.114 122.620 122.820 -0.143 0.000 1.877 133 A HA -0.221 4.099 4.320 -0.000 0.000 0.216 133 A C 2.373 179.880 177.584 -0.130 0.000 1.186 133 A CA 1.679 53.668 52.037 -0.081 0.000 0.620 133 A CB -0.543 18.433 19.000 -0.040 0.000 0.822 133 A HN 0.329 nan 8.150 nan 0.000 0.443 134 R N -0.511 119.869 120.500 -0.200 0.000 2.083 134 R HA -0.109 4.231 4.340 -0.000 0.000 0.237 134 R C 2.039 178.226 176.300 -0.188 0.000 1.137 134 R CA 1.632 57.619 56.100 -0.189 0.000 0.951 134 R CB -0.661 29.496 30.300 -0.238 0.000 0.851 134 R HN 0.537 nan 8.270 nan 0.000 0.434 135 L N 0.655 121.746 121.223 -0.221 0.000 2.265 135 L HA -0.129 4.211 4.340 -0.000 0.000 0.215 135 L C 1.849 178.629 176.870 -0.150 0.000 1.117 135 L CA 0.884 55.607 54.840 -0.195 0.000 0.782 135 L CB -0.187 41.776 42.059 -0.161 0.000 0.914 135 L HN 0.223 nan 8.230 nan 0.000 0.441 136 L N -0.140 120.988 121.223 -0.157 0.000 2.728 136 L HA 0.095 4.435 4.340 -0.000 0.000 0.238 136 L C 0.049 176.816 176.870 -0.172 0.000 1.143 136 L CA -0.093 54.627 54.840 -0.199 0.000 0.937 136 L CB -0.456 41.409 42.059 -0.323 0.000 1.225 136 L HN 0.357 nan 8.230 nan 0.000 0.507 137 D N -1.040 119.285 120.400 -0.125 0.000 2.686 137 D HA -0.191 4.449 4.640 -0.000 0.000 0.235 137 D C -0.509 175.751 176.300 -0.066 0.000 1.160 137 D CA 0.181 54.129 54.000 -0.088 0.000 0.645 137 D CB -1.718 39.035 40.800 -0.079 0.000 1.039 137 D HN 0.011 nan 8.370 nan 0.000 0.423 138 V N -0.196 119.689 119.914 -0.049 0.000 2.604 138 V HA 0.548 4.667 4.120 -0.000 0.000 0.305 138 V C -1.882 174.251 176.094 0.065 0.000 1.043 138 V CA -2.028 60.277 62.300 0.007 0.000 0.888 138 V CB 1.991 33.828 31.823 0.024 0.000 0.995 138 V HN 0.068 nan 8.190 nan 0.000 0.429 139 P HA 0.068 nan 4.420 nan 0.000 0.263 139 P C -1.184 176.207 177.300 0.152 0.000 1.175 139 P CA 0.469 63.616 63.100 0.080 0.000 0.761 139 P CB 0.075 31.795 31.700 0.034 0.000 0.794 140 F N 2.311 122.258 119.950 -0.006 0.000 2.556 140 F HA 0.607 5.134 4.527 -0.000 0.000 0.314 140 F C -0.783 175.027 175.800 0.016 0.000 1.106 140 F CA -0.284 57.719 58.000 0.004 0.000 0.911 140 F CB 2.085 41.084 39.000 -0.002 0.000 1.190 140 F HN 0.179 nan 8.300 nan 0.000 0.448 141 T N 7.029 121.091 114.554 -0.820 0.000 2.912 141 T HA 0.576 4.926 4.350 -0.000 0.000 0.299 141 T C -1.023 173.263 174.700 -0.691 0.000 1.052 141 T CA -0.623 61.151 62.100 -0.544 0.000 0.996 141 T CB 1.018 69.748 68.868 -0.230 0.000 1.070 141 T HN 0.684 nan 8.240 nan 0.000 0.465 142 M N 3.205 122.617 119.600 -0.314 0.000 2.472 142 M HA 0.777 5.257 4.480 -0.000 0.000 0.331 142 M C -0.232 176.062 176.300 -0.010 0.000 1.170 142 M CA -0.810 54.442 55.300 -0.080 0.000 1.009 142 M CB 1.938 34.621 32.600 0.140 0.000 1.672 142 M HN 0.787 nan 8.290 nan 0.000 0.453 143 A N 1.345 124.176 122.820 0.019 0.000 2.566 143 A HA 0.724 5.044 4.320 -0.000 0.000 0.292 143 A C -1.908 175.679 177.584 0.005 0.000 1.112 143 A CA -0.616 51.426 52.037 0.009 0.000 0.707 143 A CB 1.778 20.775 19.000 -0.006 0.000 1.302 143 A HN 0.683 nan 8.150 nan 0.000 0.409 144 D N 0.309 120.710 120.400 0.002 0.000 2.492 144 D HA 0.593 5.233 4.640 -0.000 0.000 0.248 144 D C 0.873 177.154 176.300 -0.031 0.000 1.101 144 D CA 0.268 54.263 54.000 -0.009 0.000 0.840 144 D CB 1.864 42.673 40.800 0.015 0.000 1.209 144 D HN 0.578 nan 8.370 nan 0.000 0.524 145 A N 2.844 125.631 122.820 -0.055 0.000 2.024 145 A HA -0.140 4.180 4.320 -0.000 0.000 0.220 145 A C 1.916 179.460 177.584 -0.067 0.000 1.164 145 A CA 1.781 53.775 52.037 -0.071 0.000 0.643 145 A CB -0.474 18.471 19.000 -0.092 0.000 0.806 145 A HN 0.642 nan 8.150 nan 0.000 0.451 146 T N 0.134 114.659 114.554 -0.049 0.000 2.708 146 T HA -0.165 4.185 4.350 -0.000 0.000 0.266 146 T C 2.275 176.955 174.700 -0.032 0.000 1.037 146 T CA 2.282 64.357 62.100 -0.042 0.000 1.146 146 T CB -0.741 68.112 68.868 -0.026 0.000 0.865 146 T HN 0.860 nan 8.240 nan 0.000 0.435 147 T N 1.781 116.324 114.554 -0.018 0.000 2.759 147 T HA -0.061 4.289 4.350 -0.000 0.000 0.269 147 T C 2.019 176.705 174.700 -0.024 0.000 1.042 147 T CA 0.996 63.094 62.100 -0.005 0.000 1.140 147 T CB -0.808 68.066 68.868 0.009 0.000 0.864 147 T HN 0.313 nan 8.240 nan 0.000 0.455 148 L N 0.866 122.059 121.223 -0.049 0.000 2.017 148 L HA 0.019 4.359 4.340 -0.000 0.000 0.208 148 L C 2.199 178.995 176.870 -0.123 0.000 1.073 148 L CA 1.086 55.876 54.840 -0.084 0.000 0.745 148 L CB -1.438 40.570 42.059 -0.085 0.000 0.894 148 L HN 0.341 nan 8.230 nan 0.000 0.432 149 T N -0.028 114.462 114.554 -0.107 0.000 2.939 149 T HA 0.170 4.520 4.350 -0.000 0.000 0.319 149 T C 0.860 175.485 174.700 -0.125 0.000 1.082 149 T CA 1.331 63.360 62.100 -0.118 0.000 1.133 149 T CB 0.566 69.377 68.868 -0.096 0.000 1.019 149 T HN 0.598 nan 8.240 nan 0.000 0.548 150 E N -0.868 119.250 120.200 -0.137 0.000 4.289 150 E HA 0.003 4.353 4.350 -0.000 0.000 0.375 150 E C 0.039 176.511 176.600 -0.213 0.000 0.624 150 E CA 1.222 57.549 56.400 -0.122 0.000 1.443 150 E CB -2.005 27.662 29.700 -0.054 0.000 1.807 150 E HN 1.701 nan 8.360 nan 0.000 0.378 151 A N -1.008 121.577 122.820 -0.392 0.000 2.393 151 A HA 0.853 5.173 4.320 -0.000 0.000 0.306 151 A C 1.515 178.809 177.584 -0.483 0.000 1.050 151 A CA 0.683 52.270 52.037 -0.749 0.000 0.724 151 A CB 1.502 19.259 19.000 -2.072 0.000 1.248 151 A HN 1.305 nan 8.150 nan 0.000 0.424 152 G N 0.224 108.843 108.800 -0.300 0.000 2.403 152 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.216 152 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.216 152 G C 1.120 175.953 174.900 -0.112 0.000 1.154 152 G CA 1.594 46.613 45.100 -0.135 0.000 0.784 152 G HN 1.019 nan 8.290 nan 0.000 0.538 153 Y N -0.426 119.862 120.300 -0.020 0.000 2.352 153 Y HA 0.189 4.739 4.550 0.000 0.000 0.292 153 Y C 2.381 178.270 175.900 -0.019 0.000 1.136 153 Y CA 0.482 58.571 58.100 -0.018 0.000 1.227 153 Y CB -0.798 37.654 38.460 -0.014 0.000 0.991 153 Y HN 0.004 nan 8.280 nan 0.000 0.545 154 V N 1.314 120.975 119.914 -0.423 0.000 2.719 154 V HA -0.043 4.077 4.120 -0.000 0.000 0.252 154 V C 2.447 178.462 176.094 -0.132 0.000 1.065 154 V CA 1.636 63.793 62.300 -0.239 0.000 1.086 154 V CB -0.863 30.749 31.823 -0.351 0.000 0.700 154 V HN 0.660 nan 8.190 nan 0.000 0.467 155 G N -0.415 108.301 108.800 -0.140 0.000 2.469 155 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.219 155 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.219 155 G C 1.483 176.355 174.900 -0.046 0.000 1.150 155 G CA 1.279 46.329 45.100 -0.084 0.000 0.763 155 G HN 0.646 nan 8.290 nan 0.000 0.561 156 E N 0.764 120.949 120.200 -0.026 0.000 2.347 156 E HA -0.043 4.307 4.350 -0.000 0.000 0.196 156 E C 1.984 178.588 176.600 0.007 0.000 1.008 156 E CA 1.416 57.813 56.400 -0.005 0.000 0.852 156 E CB -0.438 29.273 29.700 0.019 0.000 0.783 156 E HN 0.618 nan 8.360 nan 0.000 0.505 157 D N -0.136 120.270 120.400 0.011 0.000 2.271 157 D HA -0.067 4.573 4.640 -0.000 0.000 0.206 157 D C 1.916 178.218 176.300 0.004 0.000 0.967 157 D CA 1.116 55.129 54.000 0.022 0.000 0.867 157 D CB 0.122 40.946 40.800 0.040 0.000 0.960 157 D HN 0.279 nan 8.370 nan 0.000 0.509 158 V N 2.087 121.993 119.914 -0.014 0.000 2.407 158 V HA -0.241 3.879 4.120 -0.000 0.000 0.248 158 V C 2.537 178.638 176.094 0.012 0.000 1.055 158 V CA 2.230 64.525 62.300 -0.009 0.000 1.049 158 V CB -0.720 31.086 31.823 -0.027 0.000 0.662 158 V HN 0.451 nan 8.190 nan 0.000 0.455 159 E N 0.785 120.987 120.200 0.005 0.000 2.268 159 E HA -0.284 4.066 4.350 -0.000 0.000 0.195 159 E C 1.944 178.553 176.600 0.015 0.000 0.995 159 E CA 1.349 57.754 56.400 0.010 0.000 0.836 159 E CB -0.566 29.127 29.700 -0.013 0.000 0.763 159 E HN 0.594 nan 8.360 nan 0.000 0.491 160 N N 2.018 120.727 118.700 0.015 0.000 2.137 160 N HA -0.188 4.552 4.740 -0.000 0.000 0.190 160 N C 1.736 177.260 175.510 0.023 0.000 1.017 160 N CA 1.438 54.500 53.050 0.021 0.000 0.859 160 N CB -0.284 38.217 38.487 0.024 0.000 1.002 160 N HN 0.350 nan 8.380 nan 0.000 0.428 161 I N 0.325 120.909 120.570 0.024 0.000 2.194 161 I HA -0.294 3.876 4.170 -0.000 0.000 0.246 161 I C 1.793 177.920 176.117 0.017 0.000 1.093 161 I CA 0.752 62.065 61.300 0.021 0.000 1.355 161 I CB -0.290 37.735 38.000 0.043 0.000 1.046 161 I HN 0.144 nan 8.210 nan 0.000 0.413 162 I N 0.980 121.568 120.570 0.029 0.000 2.202 162 I HA -0.268 3.902 4.170 -0.000 0.000 0.242 162 I C 2.768 178.903 176.117 0.031 0.000 1.091 162 I CA 1.668 62.984 61.300 0.026 0.000 1.368 162 I CB -1.531 36.490 38.000 0.035 0.000 1.058 162 I HN 0.475 nan 8.210 nan 0.000 0.410 163 Q N 1.066 120.888 119.800 0.037 0.000 2.084 163 Q HA -0.227 4.113 4.340 -0.000 0.000 0.202 163 Q C 2.006 178.046 176.000 0.067 0.000 0.978 163 Q CA 1.500 57.337 55.803 0.057 0.000 0.844 163 Q CB -0.317 28.451 28.738 0.049 0.000 0.898 163 Q HN 0.118 nan 8.270 nan 0.000 0.426 164 K N 0.603 121.029 120.400 0.044 0.000 2.097 164 K HA -0.055 4.265 4.320 -0.000 0.000 0.205 164 K C 1.803 178.415 176.600 0.020 0.000 1.050 164 K CA 0.815 57.124 56.287 0.037 0.000 0.938 164 K CB -0.503 32.009 32.500 0.020 0.000 0.718 164 K HN 0.250 nan 8.250 nan 0.000 0.442 165 L N 0.166 121.390 121.223 0.003 0.000 2.083 165 L HA -0.084 4.256 4.340 -0.000 0.000 0.209 165 L C 1.569 178.441 176.870 0.003 0.000 1.083 165 L CA 1.461 56.292 54.840 -0.015 0.000 0.752 165 L CB -0.411 41.627 42.059 -0.036 0.000 0.899 165 L HN 0.067 nan 8.230 nan 0.000 0.433 166 L N -0.487 120.760 121.223 0.040 0.000 2.093 166 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 166 L C 3.009 179.908 176.870 0.048 0.000 1.085 166 L CA 2.048 56.933 54.840 0.076 0.000 0.755 166 L CB -1.502 40.646 42.059 0.148 0.000 0.904 166 L HN 0.470 nan 8.230 nan 0.000 0.435 167 Q N 0.099 119.948 119.800 0.081 0.000 2.002 167 Q HA -0.275 4.065 4.340 -0.000 0.000 0.204 167 Q C 2.314 178.205 176.000 -0.182 0.000 0.988 167 Q CA 2.197 58.016 55.803 0.027 0.000 0.843 167 Q CB -0.934 27.877 28.738 0.122 0.000 0.908 167 Q HN 0.525 nan 8.270 nan 0.000 0.420 168 K N -0.540 119.811 120.400 -0.082 0.000 2.280 168 K HA -0.005 4.315 4.320 -0.000 0.000 0.202 168 K C 2.047 178.576 176.600 -0.117 0.000 1.047 168 K CA 0.961 57.200 56.287 -0.079 0.000 0.942 168 K CB -0.439 32.051 32.500 -0.016 0.000 0.739 168 K HN 0.604 nan 8.250 nan 0.000 0.457 169 C N 1.448 120.668 119.300 -0.134 0.000 2.626 169 C HA 0.028 4.488 4.460 -0.000 0.000 0.266 169 C C -0.364 174.516 174.990 -0.184 0.000 1.317 169 C CA 0.008 58.960 59.018 -0.109 0.000 1.716 169 C CB -1.248 26.464 27.740 -0.048 0.000 1.819 169 C HN 0.571 nan 8.230 nan 0.000 0.578 170 D N -1.321 118.842 120.400 -0.395 0.000 3.090 170 D HA -0.257 4.383 4.640 -0.000 0.000 0.215 170 D C 0.397 176.403 176.300 -0.492 0.000 1.140 170 D CA 1.341 55.023 54.000 -0.529 0.000 0.937 170 D CB -2.249 38.429 40.800 -0.203 0.000 1.108 170 D HN 0.766 nan 8.370 nan 0.000 0.420 171 Y N -2.257 118.054 120.300 0.020 0.000 4.490 171 Y HA -0.268 4.282 4.550 0.000 0.000 0.233 171 Y C 0.482 176.394 175.900 0.021 0.000 1.101 171 Y CA 0.480 58.593 58.100 0.021 0.000 2.010 171 Y CB -1.749 36.724 38.460 0.022 0.000 1.622 171 Y HN 0.199 nan 8.280 nan 0.000 0.675 172 D N 0.864 121.306 120.400 0.071 0.000 2.313 172 D HA 0.351 4.991 4.640 -0.000 0.000 0.239 172 D C 0.955 177.285 176.300 0.050 0.000 1.142 172 D CA 0.005 54.038 54.000 0.055 0.000 0.847 172 D CB 1.692 42.504 40.800 0.020 0.000 1.082 172 D HN 0.033 nan 8.370 nan 0.000 0.480 173 V N 4.614 124.562 119.914 0.057 0.000 2.343 173 V HA -0.302 3.818 4.120 -0.000 0.000 0.247 173 V C 2.499 178.614 176.094 0.035 0.000 1.051 173 V CA 2.371 64.701 62.300 0.049 0.000 1.036 173 V CB -0.719 31.133 31.823 0.048 0.000 0.654 173 V HN 0.711 nan 8.190 nan 0.000 0.451 174 Q N 0.396 120.214 119.800 0.030 0.000 2.079 174 Q HA -0.210 4.130 4.340 -0.000 0.000 0.200 174 Q C 2.136 178.153 176.000 0.029 0.000 0.974 174 Q CA 1.589 57.407 55.803 0.025 0.000 0.840 174 Q CB -0.433 28.318 28.738 0.022 0.000 0.898 174 Q HN 0.502 nan 8.270 nan 0.000 0.430 175 K N 0.579 120.995 120.400 0.026 0.000 2.211 175 K HA -0.019 4.301 4.320 -0.000 0.000 0.203 175 K C 2.150 178.770 176.600 0.032 0.000 1.050 175 K CA 0.942 57.246 56.287 0.028 0.000 0.945 175 K CB -0.116 32.392 32.500 0.012 0.000 0.732 175 K HN 0.355 nan 8.250 nan 0.000 0.451 176 A N 1.327 124.161 122.820 0.024 0.000 1.930 176 A HA -0.221 4.099 4.320 -0.000 0.000 0.217 176 A C 2.362 179.952 177.584 0.011 0.000 1.175 176 A CA 1.977 54.024 52.037 0.016 0.000 0.627 176 A CB -0.913 18.099 19.000 0.020 0.000 0.815 176 A HN 0.408 nan 8.150 nan 0.000 0.443 177 Q N -0.112 119.699 119.800 0.018 0.000 2.170 177 Q HA -0.160 4.180 4.340 -0.000 0.000 0.203 177 Q C 2.150 178.167 176.000 0.029 0.000 0.976 177 Q CA 1.773 57.582 55.803 0.010 0.000 0.858 177 Q CB -0.750 27.994 28.738 0.010 0.000 0.907 177 Q HN 0.801 nan 8.270 nan 0.000 0.433 178 R N -0.302 120.245 120.500 0.078 0.000 2.189 178 R HA 0.125 4.465 4.340 -0.000 0.000 0.218 178 R C 1.486 177.920 176.300 0.223 0.000 1.074 178 R CA 0.200 56.421 56.100 0.200 0.000 0.991 178 R CB -0.300 30.125 30.300 0.209 0.000 0.883 178 R HN 0.553 nan 8.270 nan 0.000 0.457 179 G N 1.023 109.880 108.800 0.095 0.000 2.647 179 G HA2 0.124 4.084 3.960 -0.000 0.000 0.234 179 G HA3 0.124 4.084 3.960 -0.000 0.000 0.234 179 G C -0.205 174.712 174.900 0.027 0.000 1.252 179 G CA -0.232 44.906 45.100 0.062 0.000 0.846 179 G HN 0.080 nan 8.290 nan 0.000 0.589 180 I N 0.074 120.675 120.570 0.051 0.000 2.474 180 I HA 0.328 4.498 4.170 -0.000 0.000 0.294 180 I C -0.539 175.501 176.117 -0.127 0.000 1.005 180 I CA -0.840 60.470 61.300 0.017 0.000 1.113 180 I CB 2.307 40.450 38.000 0.239 0.000 1.289 180 I HN 0.062 nan 8.210 nan 0.000 0.436 181 V N 6.231 126.018 119.914 -0.212 0.000 2.444 181 V HA 0.271 4.391 4.120 -0.000 0.000 0.294 181 V C -1.116 174.972 176.094 -0.010 0.000 1.022 181 V CA -0.723 61.442 62.300 -0.226 0.000 0.850 181 V CB 1.747 33.422 31.823 -0.247 0.000 0.992 181 V HN 0.512 nan 8.190 nan 0.000 0.426 182 Y N 6.353 126.548 120.300 -0.174 0.000 2.331 182 Y HA 0.642 5.192 4.550 -0.000 0.000 0.338 182 Y C -0.417 175.508 175.900 0.041 0.000 0.976 182 Y CA -1.041 57.075 58.100 0.027 0.000 1.137 182 Y CB 1.032 39.592 38.460 0.166 0.000 1.172 182 Y HN 0.458 nan 8.280 nan 0.000 0.478 183 I N 5.889 126.190 120.570 -0.448 0.000 2.321 183 I HA 0.214 4.384 4.170 -0.000 0.000 0.291 183 I C -0.316 175.418 176.117 -0.640 0.000 0.998 183 I CA -0.556 60.526 61.300 -0.364 0.000 1.227 183 I CB 1.053 38.983 38.000 -0.118 0.000 1.368 183 I HN 0.653 nan 8.210 nan 0.000 0.466 184 D N 4.360 124.523 120.400 -0.395 0.000 2.229 184 D HA 0.302 4.942 4.640 -0.000 0.000 0.249 184 D C -0.073 176.170 176.300 -0.096 0.000 1.027 184 D CA 0.203 54.071 54.000 -0.221 0.000 0.923 184 D CB 1.005 41.853 40.800 0.079 0.000 1.174 184 D HN 0.486 nan 8.370 nan 0.000 0.443 185 Q N 1.155 120.925 119.800 -0.050 0.000 2.478 185 Q HA -0.173 4.167 4.340 -0.000 0.000 0.286 185 Q C 0.773 176.708 176.000 -0.108 0.000 1.299 185 Q CA -0.109 55.654 55.803 -0.067 0.000 0.826 185 Q CB -0.746 27.968 28.738 -0.041 0.000 1.199 185 Q HN 0.566 nan 8.270 nan 0.000 0.451 186 I N 0.912 121.421 120.570 -0.102 0.000 2.361 186 I HA -0.205 3.965 4.170 -0.000 0.000 0.251 186 I C 2.302 178.316 176.117 -0.172 0.000 1.133 186 I CA 2.124 63.377 61.300 -0.077 0.000 1.413 186 I CB -0.912 37.142 38.000 0.090 0.000 1.073 186 I HN 0.492 nan 8.210 nan 0.000 0.424 187 D N 1.583 121.712 120.400 -0.451 0.000 2.218 187 D HA -0.195 4.445 4.640 -0.000 0.000 0.204 187 D C 1.926 178.118 176.300 -0.181 0.000 0.976 187 D CA 1.785 55.391 54.000 -0.656 0.000 0.853 187 D CB -0.415 39.553 40.800 -1.386 0.000 0.939 187 D HN 0.308 nan 8.370 nan 0.000 0.481 188 K N 1.588 121.891 120.400 -0.163 0.000 2.155 188 K HA 0.084 4.404 4.320 -0.000 0.000 0.203 188 K C 2.378 178.920 176.600 -0.098 0.000 1.052 188 K CA 1.170 57.396 56.287 -0.102 0.000 0.948 188 K CB -1.161 31.288 32.500 -0.083 0.000 0.728 188 K HN 0.614 nan 8.250 nan 0.000 0.448 189 I N -0.428 120.075 120.570 -0.112 0.000 3.059 189 I HA 0.043 4.213 4.170 -0.000 0.000 0.270 189 I C 1.085 177.132 176.117 -0.116 0.000 1.238 189 I CA 0.264 61.491 61.300 -0.121 0.000 1.478 189 I CB -0.354 37.552 38.000 -0.156 0.000 1.097 189 I HN 0.178 nan 8.210 nan 0.000 0.455 190 S N 2.279 117.930 115.700 -0.082 0.000 2.563 190 S HA 0.248 4.718 4.470 -0.000 0.000 0.294 190 S C 0.540 175.081 174.600 -0.098 0.000 1.279 190 S CA -0.117 58.054 58.200 -0.048 0.000 1.069 190 S CB 0.304 63.550 63.200 0.077 0.000 0.828 190 S HN 0.658 nan 8.310 nan 0.000 0.497 191 R N 1.191 121.640 120.500 -0.086 0.000 2.220 191 R HA 0.668 5.008 4.340 -0.000 0.000 0.340 191 R C 0.149 176.389 176.300 -0.100 0.000 1.076 191 R CA -0.102 55.944 56.100 -0.091 0.000 0.920 191 R CB -0.811 29.446 30.300 -0.072 0.000 1.062 191 R HN 1.378 nan 8.270 nan 0.000 0.469 192 K N -0.099 120.220 120.400 -0.134 0.000 2.555 192 K HA 0.744 5.064 4.320 -0.000 0.000 0.279 192 K C 1.172 177.694 176.600 -0.130 0.000 0.986 192 K CA 0.139 56.337 56.287 -0.148 0.000 0.880 192 K CB 0.901 33.252 32.500 -0.249 0.000 1.474 192 K HN 1.128 nan 8.250 nan 0.000 0.433 193 S N -0.147 115.489 115.700 -0.105 0.000 2.399 193 S HA 0.205 4.675 4.470 -0.000 0.000 0.231 193 S C 1.185 175.730 174.600 -0.092 0.000 1.022 193 S CA 1.899 60.050 58.200 -0.081 0.000 0.983 193 S CB -0.760 62.405 63.200 -0.059 0.000 0.803 193 S HN 1.422 nan 8.310 nan 0.000 0.480 194 D N -0.118 120.205 120.400 -0.128 0.000 2.382 194 D HA 0.483 5.123 4.640 -0.000 0.000 0.245 194 D C 0.690 176.911 176.300 -0.131 0.000 1.120 194 D CA 0.529 54.453 54.000 -0.128 0.000 0.890 194 D CB -1.202 39.497 40.800 -0.169 0.000 1.201 194 D HN 1.501 nan 8.370 nan 0.000 0.433 195 N N 0.629 119.276 118.700 -0.087 0.000 2.725 195 N HA -0.090 4.650 4.740 -0.000 0.000 0.251 195 N C -0.835 174.631 175.510 -0.073 0.000 1.031 195 N CA 0.963 53.969 53.050 -0.072 0.000 0.720 195 N CB -1.968 36.471 38.487 -0.080 0.000 0.930 195 N HN 0.854 nan 8.380 nan 0.000 0.543 201 D N 1.393 121.761 120.400 -0.052 0.000 2.084 201 D HA -0.105 4.535 4.640 -0.000 0.000 0.196 201 D C 1.258 177.522 176.300 -0.060 0.000 0.985 201 D CA 1.297 55.262 54.000 -0.059 0.000 0.826 201 D CB -0.333 40.435 40.800 -0.054 0.000 0.978 201 D HN 0.177 nan 8.370 nan 0.000 0.456 202 V N 1.520 121.403 119.914 -0.050 0.000 2.317 202 V HA -0.305 3.815 4.120 -0.000 0.000 0.251 202 V C 2.925 178.982 176.094 -0.063 0.000 1.065 202 V CA 2.582 64.852 62.300 -0.050 0.000 1.049 202 V CB -0.976 30.824 31.823 -0.039 0.000 0.651 202 V HN 0.495 nan 8.190 nan 0.000 0.450 203 S N 0.349 116.009 115.700 -0.066 0.000 2.395 203 S HA -0.027 4.443 4.470 -0.000 0.000 0.225 203 S C 2.101 176.641 174.600 -0.100 0.000 1.027 203 S CA 1.133 59.284 58.200 -0.082 0.000 0.965 203 S CB -0.680 62.476 63.200 -0.074 0.000 0.812 203 S HN 0.525 nan 8.310 nan 0.000 0.482 204 G N 1.893 110.635 108.800 -0.096 0.000 2.418 204 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.217 204 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.217 204 G C 1.452 176.271 174.900 -0.135 0.000 1.158 204 G CA 0.870 45.901 45.100 -0.114 0.000 0.771 204 G HN 0.510 nan 8.290 nan 0.000 0.545 205 E N 1.390 121.521 120.200 -0.116 0.000 2.085 205 E HA -0.103 4.247 4.350 -0.000 0.000 0.194 205 E C 2.715 179.242 176.600 -0.123 0.000 0.994 205 E CA 1.446 57.775 56.400 -0.118 0.000 0.801 205 E CB -0.910 28.740 29.700 -0.083 0.000 0.743 205 E HN 0.273 nan 8.360 nan 0.000 0.453 206 G N 0.797 109.533 108.800 -0.107 0.000 2.469 206 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.220 206 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.220 206 G C 1.812 176.638 174.900 -0.123 0.000 1.136 206 G CA 1.186 46.224 45.100 -0.103 0.000 0.759 206 G HN 0.270 nan 8.290 nan 0.000 0.562 207 V N 0.403 120.229 119.914 -0.147 0.000 2.323 207 V HA -0.207 3.913 4.120 -0.000 0.000 0.244 207 V C 2.900 178.874 176.094 -0.200 0.000 1.041 207 V CA 2.119 64.322 62.300 -0.161 0.000 1.025 207 V CB -0.591 31.134 31.823 -0.164 0.000 0.656 207 V HN 0.452 nan 8.190 nan 0.000 0.451 208 Q N -0.254 119.381 119.800 -0.276 0.000 2.077 208 Q HA -0.352 3.988 4.340 -0.000 0.000 0.206 208 Q C 2.321 178.192 176.000 -0.215 0.000 0.989 208 Q CA 2.334 57.871 55.803 -0.443 0.000 0.853 208 Q CB -0.265 28.180 28.738 -0.487 0.000 0.907 208 Q HN 0.666 nan 8.270 nan 0.000 0.418 209 Q N -0.096 119.627 119.800 -0.129 0.000 2.083 209 Q HA -0.116 4.224 4.340 -0.000 0.000 0.198 209 Q C 2.043 178.012 176.000 -0.051 0.000 0.969 209 Q CA 1.118 56.887 55.803 -0.056 0.000 0.838 209 Q CB -0.071 28.637 28.738 -0.051 0.000 0.900 209 Q HN 0.393 nan 8.270 nan 0.000 0.436 210 A N 0.476 123.250 122.820 -0.076 0.000 1.898 210 A HA -0.151 4.168 4.320 -0.000 0.000 0.216 210 A C 1.900 179.446 177.584 -0.064 0.000 1.181 210 A CA 1.110 53.106 52.037 -0.069 0.000 0.620 210 A CB -0.602 18.347 19.000 -0.085 0.000 0.819 210 A HN 0.454 nan 8.150 nan 0.000 0.442 211 L N -0.790 120.386 121.223 -0.079 0.000 2.217 211 L HA -0.008 4.332 4.340 -0.000 0.000 0.211 211 L C 2.068 178.895 176.870 -0.071 0.000 1.107 211 L CA 1.272 56.065 54.840 -0.079 0.000 0.783 211 L CB -0.578 41.434 42.059 -0.078 0.000 0.919 211 L HN 0.345 nan 8.230 nan 0.000 0.442 212 L N 0.578 121.804 121.223 0.005 0.000 2.042 212 L HA -0.176 4.164 4.340 -0.000 0.000 0.210 212 L C 2.723 179.569 176.870 -0.040 0.000 1.076 212 L CA 2.722 57.589 54.840 0.045 0.000 0.749 212 L CB -1.393 40.725 42.059 0.097 0.000 0.893 212 L HN 0.305 nan 8.230 nan 0.000 0.432 213 K N -0.292 120.087 120.400 -0.035 0.000 2.063 213 K HA -0.140 4.180 4.320 -0.000 0.000 0.208 213 K C 2.142 178.721 176.600 -0.035 0.000 1.048 213 K CA 1.998 58.267 56.287 -0.029 0.000 0.928 213 K CB -1.374 31.113 32.500 -0.022 0.000 0.713 213 K HN 0.545 nan 8.250 nan 0.000 0.442 214 L N -0.222 120.963 121.223 -0.063 0.000 1.989 214 L HA -0.192 4.148 4.340 -0.000 0.000 0.211 214 L C 2.753 179.577 176.870 -0.076 0.000 1.071 214 L CA 1.829 56.647 54.840 -0.037 0.000 0.749 214 L CB -0.492 41.528 42.059 -0.064 0.000 0.890 214 L HN 0.385 nan 8.230 nan 0.000 0.431 215 I N -0.221 120.132 120.570 -0.361 0.000 2.113 215 I HA -0.364 3.806 4.170 -0.000 0.000 0.242 215 I C 2.444 178.555 176.117 -0.010 0.000 1.064 215 I CA 1.512 62.587 61.300 -0.374 0.000 1.320 215 I CB -0.245 37.518 38.000 -0.395 0.000 1.028 215 I HN 0.279 nan 8.210 nan 0.000 0.406 216 E N 0.669 120.856 120.200 -0.020 0.000 2.038 216 E HA 0.007 4.357 4.350 -0.000 0.000 0.195 216 E C 0.823 177.459 176.600 0.060 0.000 1.000 216 E CA 1.274 57.686 56.400 0.019 0.000 0.803 216 E CB -0.289 29.413 29.700 0.003 0.000 0.750 216 E HN 0.578 nan 8.360 nan 0.000 0.448 217 G N -0.635 108.204 108.800 0.066 0.000 2.841 217 G HA2 0.131 4.091 3.960 -0.000 0.000 0.684 217 G HA3 0.131 4.091 3.960 -0.000 0.000 0.684 217 G C -0.220 174.709 174.900 0.047 0.000 1.273 217 G CA -0.463 44.685 45.100 0.080 0.000 0.811 217 G HN 0.358 nan 8.290 nan 0.000 0.631 236 L N 0.518 121.807 121.223 0.109 0.000 2.012 236 L HA -0.099 4.241 4.340 -0.000 0.000 0.210 236 L C 2.023 178.945 176.870 0.087 0.000 1.073 236 L CA 3.093 57.988 54.840 0.090 0.000 0.748 236 L CB -1.020 41.076 42.059 0.061 0.000 0.891 236 L HN 0.777 nan 8.230 nan 0.000 0.431 237 Q N -2.665 117.179 119.800 0.074 0.000 2.400 237 Q HA -0.132 4.208 4.340 -0.000 0.000 0.206 237 Q C -0.266 175.762 176.000 0.048 0.000 0.638 237 Q CA 0.660 56.502 55.803 0.065 0.000 1.330 237 Q CB -2.863 25.918 28.738 0.072 0.000 1.274 237 Q HN 0.749 nan 8.270 nan 0.000 0.870 238 V N 3.143 123.083 119.914 0.044 0.000 2.811 238 V HA 0.282 4.402 4.120 -0.000 0.000 0.302 238 V C 0.391 176.506 176.094 0.035 0.000 1.063 238 V CA 0.562 62.885 62.300 0.038 0.000 1.088 238 V CB 1.234 33.080 31.823 0.038 0.000 0.982 238 V HN 0.416 nan 8.190 nan 0.000 0.485 239 D N 1.776 122.196 120.400 0.033 0.000 2.344 239 D HA 0.159 4.799 4.640 -0.000 0.000 0.239 239 D C 0.839 177.168 176.300 0.047 0.000 1.064 239 D CA -0.329 53.694 54.000 0.038 0.000 0.829 239 D CB 1.734 42.552 40.800 0.030 0.000 1.129 239 D HN 0.598 nan 8.370 nan 0.000 0.506 240 T N -0.208 114.393 114.554 0.078 0.000 3.113 240 T HA -0.076 4.274 4.350 -0.000 0.000 0.263 240 T C 1.525 176.315 174.700 0.150 0.000 1.143 240 T CA 0.373 62.548 62.100 0.124 0.000 1.090 240 T CB -0.214 68.801 68.868 0.245 0.000 0.922 240 T HN 0.268 nan 8.240 nan 0.000 0.521 241 S N 2.275 118.039 115.700 0.106 0.000 2.365 241 S HA -0.131 4.339 4.470 -0.000 0.000 0.225 241 S C 2.108 176.751 174.600 0.071 0.000 1.039 241 S CA 1.027 59.284 58.200 0.095 0.000 1.033 241 S CB -0.193 63.036 63.200 0.048 0.000 0.887 241 S HN 0.511 nan 8.310 nan 0.000 0.447 242 K N 1.235 121.648 120.400 0.022 0.000 2.147 242 K HA -0.004 4.316 4.320 -0.000 0.000 0.205 242 K C 1.079 177.684 176.600 0.007 0.000 1.049 242 K CA 0.347 56.619 56.287 -0.025 0.000 0.936 242 K CB -1.065 31.414 32.500 -0.034 0.000 0.722 242 K HN 0.605 nan 8.250 nan 0.000 0.446 243 I N 0.022 120.569 120.570 -0.037 0.000 2.588 243 I HA 0.135 4.305 4.170 -0.000 0.000 0.283 243 I C 0.009 175.950 176.117 -0.292 0.000 1.119 243 I CA -0.685 60.517 61.300 -0.163 0.000 1.419 243 I CB 0.316 38.139 38.000 -0.295 0.000 1.394 243 I HN -0.193 nan 8.210 nan 0.000 0.562 244 L N 7.511 128.519 121.223 -0.359 0.000 2.305 244 L HA 0.511 4.851 4.340 -0.000 0.000 0.281 244 L C -1.146 175.446 176.870 -0.463 0.000 1.085 244 L CA 0.420 54.924 54.840 -0.560 0.000 0.813 244 L CB 0.117 41.681 42.059 -0.825 0.000 1.157 244 L HN 0.552 nan 8.230 nan 0.000 0.436 245 F N 5.924 125.792 119.950 -0.137 0.000 2.427 245 F HA 0.533 5.060 4.527 -0.000 0.000 0.346 245 F C 0.068 175.845 175.800 -0.038 0.000 1.120 245 F CA -0.387 57.574 58.000 -0.065 0.000 1.033 245 F CB 1.184 40.148 39.000 -0.060 0.000 1.126 245 F HN 0.253 nan 8.300 nan 0.000 0.462 246 I N 3.705 124.400 120.570 0.208 0.000 2.410 246 I HA 0.302 4.472 4.170 -0.000 0.000 0.286 246 I C -1.186 175.015 176.117 0.139 0.000 1.009 246 I CA -0.418 61.008 61.300 0.210 0.000 1.111 246 I CB 1.382 39.574 38.000 0.320 0.000 1.262 246 I HN 0.497 nan 8.210 nan 0.000 0.443 247 C N 4.987 124.334 119.300 0.078 0.000 2.281 247 C HA 0.725 5.185 4.460 -0.000 0.000 0.325 247 C C 0.904 175.920 174.990 0.044 0.000 1.282 247 C CA -0.569 58.438 59.018 -0.019 0.000 1.640 247 C CB 0.364 28.159 27.740 0.091 0.000 2.288 247 C HN 0.914 nan 8.230 nan 0.000 0.507 248 G N 1.739 110.483 108.800 -0.094 0.000 2.410 248 G HA2 0.785 4.745 3.960 -0.000 0.000 0.330 248 G HA3 0.785 4.745 3.960 -0.000 0.000 0.330 248 G C -0.415 174.577 174.900 0.152 0.000 1.142 248 G CA -0.338 44.864 45.100 0.170 0.000 0.902 248 G HN 1.159 nan 8.290 nan 0.000 0.491 249 G N -1.481 107.475 108.800 0.260 0.000 2.673 249 G HA2 0.628 4.588 3.960 -0.000 0.000 0.292 249 G HA3 0.628 4.588 3.960 -0.000 0.000 0.292 249 G C 0.252 175.305 174.900 0.256 0.000 1.450 249 G CA 0.460 45.651 45.100 0.152 0.000 0.837 249 G HN 1.134 nan 8.290 nan 0.000 0.505 250 A N 0.242 123.117 122.820 0.092 0.000 1.984 250 A HA 0.529 4.849 4.320 -0.000 0.000 0.214 250 A C 0.925 178.635 177.584 0.210 0.000 1.173 250 A CA 0.588 52.706 52.037 0.135 0.000 0.673 250 A CB -0.592 18.451 19.000 0.072 0.000 0.830 250 A HN 1.447 nan 8.150 nan 0.000 0.453 251 F N -1.519 118.404 119.950 -0.046 0.000 2.797 251 F HA -0.281 4.246 4.527 0.000 0.000 0.273 251 F C 1.578 177.364 175.800 -0.023 0.000 1.020 251 F CA 0.116 57.999 58.000 -0.196 0.000 0.961 251 F CB -1.617 37.093 39.000 -0.483 0.000 1.020 251 F HN 0.312 nan 8.300 nan 0.000 0.840 252 A N 0.917 123.868 122.820 0.219 0.000 1.933 252 A HA -0.002 4.318 4.320 -0.000 0.000 0.218 252 A C 2.408 180.138 177.584 0.244 0.000 1.175 252 A CA 1.872 54.021 52.037 0.187 0.000 0.628 252 A CB -0.813 18.269 19.000 0.135 0.000 0.814 252 A HN 0.829 nan 8.150 nan 0.000 0.444 253 G N -0.695 108.371 108.800 0.443 0.000 2.511 253 G HA2 0.026 3.986 3.960 -0.000 0.000 0.217 253 G HA3 0.026 3.986 3.960 -0.000 0.000 0.217 253 G C 1.375 176.550 174.900 0.458 0.000 1.133 253 G CA 0.839 46.204 45.100 0.442 0.000 0.792 253 G HN 0.478 nan 8.290 nan 0.000 0.539 254 L N 1.084 122.559 121.223 0.420 0.000 2.129 254 L HA -0.086 4.254 4.340 -0.000 0.000 0.212 254 L C 2.070 178.996 176.870 0.094 0.000 1.087 254 L CA 2.291 57.213 54.840 0.136 0.000 0.757 254 L CB -0.385 41.538 42.059 -0.226 0.000 0.896 254 L HN 0.178 nan 8.230 nan 0.000 0.434 255 D N -0.568 119.887 120.400 0.092 0.000 2.117 255 D HA -0.231 4.409 4.640 -0.000 0.000 0.197 255 D C 2.171 178.509 176.300 0.064 0.000 0.987 255 D CA 1.143 55.178 54.000 0.057 0.000 0.829 255 D CB 0.118 40.952 40.800 0.056 0.000 0.961 255 D HN 0.216 nan 8.370 nan 0.000 0.460 256 K N -0.118 120.337 120.400 0.091 0.000 2.057 256 K HA -0.022 4.298 4.320 -0.000 0.000 0.206 256 K C 2.010 178.655 176.600 0.075 0.000 1.050 256 K CA 0.650 56.982 56.287 0.076 0.000 0.935 256 K CB -0.692 31.857 32.500 0.081 0.000 0.715 256 K HN 0.051 nan 8.250 nan 0.000 0.439 257 V N 0.608 120.586 119.914 0.106 0.000 2.515 257 V HA -0.155 3.965 4.120 -0.000 0.000 0.250 257 V C 1.830 177.962 176.094 0.063 0.000 1.058 257 V CA 1.542 63.901 62.300 0.098 0.000 1.064 257 V CB -0.207 31.709 31.823 0.156 0.000 0.675 257 V HN 0.330 nan 8.190 nan 0.000 0.461 258 I N -0.271 120.329 120.570 0.049 0.000 2.315 258 I HA -0.158 4.012 4.170 -0.000 0.000 0.248 258 I C 2.528 178.657 176.117 0.020 0.000 1.117 258 I CA 1.615 62.928 61.300 0.022 0.000 1.404 258 I CB -0.466 37.534 38.000 0.001 0.000 1.071 258 I HN 0.276 nan 8.210 nan 0.000 0.419 259 S N -0.220 115.495 115.700 0.025 0.000 2.383 259 S HA -0.236 4.234 4.470 -0.000 0.000 0.227 259 S C 2.339 176.951 174.600 0.021 0.000 1.026 259 S CA 1.651 59.864 58.200 0.021 0.000 0.981 259 S CB -1.048 62.166 63.200 0.024 0.000 0.818 259 S HN 0.736 nan 8.310 nan 0.000 0.472 260 H N 1.000 120.087 119.070 0.027 0.000 2.521 260 H HA 0.190 4.746 4.556 -0.000 0.000 0.286 260 H C 2.079 177.419 175.328 0.020 0.000 1.034 260 H CA 1.639 57.702 56.048 0.025 0.000 1.278 260 H CB -0.289 29.491 29.762 0.030 0.000 1.386 260 H HN 0.433 nan 8.280 nan 0.000 0.567 261 R N -0.348 120.164 120.500 0.020 0.000 2.121 261 R HA 0.067 4.407 4.340 -0.000 0.000 0.206 261 R C 1.990 178.296 176.300 0.010 0.000 1.094 261 R CA 1.230 57.339 56.100 0.015 0.000 1.055 261 R CB 0.069 30.378 30.300 0.016 0.000 0.964 261 R HN 0.324 nan 8.270 nan 0.000 0.473 262 V N 2.684 122.603 119.914 0.009 0.000 2.759 262 V HA -0.139 3.981 4.120 -0.000 0.000 0.256 262 V C 0.330 176.427 176.094 0.005 0.000 1.080 262 V CA 1.150 63.453 62.300 0.005 0.000 1.101 262 V CB -0.853 30.971 31.823 0.002 0.000 0.698 262 V HN 0.493 nan 8.190 nan 0.000 0.477 263 E N 0.775 120.980 120.200 0.008 0.000 2.485 263 E HA 0.091 4.441 4.350 -0.000 0.000 0.266 263 E C 0.068 176.671 176.600 0.006 0.000 1.090 263 E CA 0.465 56.869 56.400 0.007 0.000 0.987 263 E CB 0.027 29.733 29.700 0.009 0.000 0.974 263 E HN 0.195 nan 8.360 nan 0.000 0.455 264 T N 1.327 115.885 114.554 0.005 0.000 2.965 264 T HA 0.530 4.880 4.350 -0.000 0.000 0.306 264 T C 0.569 175.272 174.700 0.004 0.000 0.991 264 T CA 0.285 62.388 62.100 0.004 0.000 1.001 264 T CB 0.046 68.916 68.868 0.003 0.000 0.984 264 T HN 1.079 nan 8.240 nan 0.000 0.446 265 G N 4.375 113.177 108.800 0.004 0.000 2.846 265 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.317 265 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.317 265 G C 0.831 175.734 174.900 0.005 0.000 1.210 265 G CA 0.573 45.675 45.100 0.004 0.000 0.972 265 G HN 1.432 nan 8.290 nan 0.000 0.567 280 K N -0.461 119.943 120.400 0.006 0.000 2.270 280 K HA 0.792 5.112 4.320 -0.000 0.000 0.276 280 K C 1.440 178.042 176.600 0.005 0.000 1.023 280 K CA 0.860 57.150 56.287 0.005 0.000 0.955 280 K CB 0.528 33.032 32.500 0.006 0.000 0.975 280 K HN 1.723 nan 8.250 nan 0.000 0.471 281 A N 0.635 123.457 122.820 0.003 0.000 1.858 281 A HA 0.412 4.732 4.320 -0.000 0.000 0.216 281 A C 1.422 179.008 177.584 0.003 0.000 1.190 281 A CA 2.531 54.569 52.037 0.002 0.000 0.617 281 A CB -0.484 18.516 19.000 0.000 0.000 0.827 281 A HN 1.987 nan 8.150 nan 0.000 0.443 282 S N -2.021 113.681 115.700 0.003 0.000 2.552 282 S HA 0.507 4.977 4.470 -0.000 0.000 0.272 282 S C 0.351 174.954 174.600 0.004 0.000 1.150 282 S CA 0.297 58.500 58.200 0.004 0.000 0.849 282 S CB 0.486 63.688 63.200 0.003 0.000 1.113 282 S HN 0.299 nan 8.310 nan 0.000 0.458 283 E N 1.165 121.369 120.200 0.007 0.000 2.086 283 E HA -0.177 4.172 4.350 -0.000 0.000 0.200 283 E C 1.875 178.476 176.600 0.001 0.000 1.012 283 E CA 2.285 58.690 56.400 0.008 0.000 0.812 283 E CB -0.541 29.167 29.700 0.014 0.000 0.743 283 E HN 0.861 nan 8.360 nan 0.000 0.453 284 G N 0.642 109.443 108.800 0.000 0.000 2.442 284 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.219 284 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.219 284 G C 1.488 176.383 174.900 -0.008 0.000 1.141 284 G CA 1.061 46.158 45.100 -0.004 0.000 0.763 284 G HN 0.371 nan 8.290 nan 0.000 0.554 285 E N -0.186 120.010 120.200 -0.006 0.000 2.204 285 E HA -0.025 4.325 4.350 -0.000 0.000 0.194 285 E C 2.255 178.849 176.600 -0.010 0.000 0.989 285 E CA 0.568 56.963 56.400 -0.007 0.000 0.824 285 E CB -0.204 29.493 29.700 -0.004 0.000 0.756 285 E HN 0.322 nan 8.360 nan 0.000 0.477 286 L N -0.063 121.155 121.223 -0.008 0.000 2.127 286 L HA 0.046 4.386 4.340 -0.000 0.000 0.203 286 L C 2.190 179.047 176.870 -0.022 0.000 1.080 286 L CA 1.007 55.841 54.840 -0.010 0.000 0.768 286 L CB -0.637 41.420 42.059 -0.003 0.000 0.924 286 L HN 0.213 nan 8.230 nan 0.000 0.444 287 L N -0.647 120.559 121.223 -0.027 0.000 2.265 287 L HA -0.204 4.136 4.340 -0.000 0.000 0.215 287 L C 2.573 179.413 176.870 -0.050 0.000 1.117 287 L CA 1.008 55.819 54.840 -0.047 0.000 0.782 287 L CB -0.786 41.246 42.059 -0.045 0.000 0.914 287 L HN 0.302 nan 8.230 nan 0.000 0.441 288 A N -0.794 122.005 122.820 -0.035 0.000 1.930 288 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 288 A C 2.063 179.627 177.584 -0.033 0.000 1.175 288 A CA 1.046 53.064 52.037 -0.032 0.000 0.627 288 A CB -0.269 18.718 19.000 -0.022 0.000 0.815 288 A HN 0.353 nan 8.150 nan 0.000 0.443 289 Q N -0.166 119.617 119.800 -0.029 0.000 2.466 289 Q HA 0.083 4.423 4.340 -0.000 0.000 0.210 289 Q C 0.363 176.342 176.000 -0.035 0.000 0.961 289 Q CA 0.002 55.789 55.803 -0.026 0.000 0.953 289 Q CB -0.549 28.179 28.738 -0.017 0.000 1.011 289 Q HN 0.399 nan 8.270 nan 0.000 0.516 290 V N 1.937 121.819 119.914 -0.052 0.000 2.673 290 V HA -0.040 4.080 4.120 -0.000 0.000 0.303 290 V C 0.099 176.154 176.094 -0.066 0.000 1.046 290 V CA 0.493 62.749 62.300 -0.073 0.000 1.126 290 V CB 0.764 32.514 31.823 -0.121 0.000 0.934 290 V HN 0.133 nan 8.190 nan 0.000 0.487 291 E N 6.449 126.614 120.200 -0.057 0.000 2.336 291 E HA 0.393 4.743 4.350 -0.000 0.000 0.267 291 E C -2.105 174.469 176.600 -0.044 0.000 0.906 291 E CA -1.809 54.565 56.400 -0.043 0.000 0.781 291 E CB 1.866 31.552 29.700 -0.023 0.000 1.261 291 E HN 0.353 nan 8.360 nan 0.000 0.436 292 P HA -0.218 nan 4.420 nan 0.000 0.217 292 P C 1.080 178.383 177.300 0.004 0.000 1.148 292 P CA 1.573 64.660 63.100 -0.023 0.000 0.828 292 P CB 0.241 31.931 31.700 -0.017 0.000 0.783 293 E N -0.570 119.634 120.200 0.007 0.000 2.204 293 E HA -0.183 4.167 4.350 -0.000 0.000 0.194 293 E C 1.032 177.655 176.600 0.039 0.000 0.989 293 E CA 1.048 57.463 56.400 0.024 0.000 0.824 293 E CB -0.839 28.872 29.700 0.017 0.000 0.756 293 E HN 0.201 nan 8.360 nan 0.000 0.477 294 D N 1.170 121.584 120.400 0.024 0.000 2.144 294 D HA -0.093 4.547 4.640 -0.000 0.000 0.200 294 D C 1.929 178.280 176.300 0.084 0.000 0.978 294 D CA 0.644 54.669 54.000 0.042 0.000 0.833 294 D CB -0.043 40.756 40.800 -0.000 0.000 0.961 294 D HN 0.191 nan 8.370 nan 0.000 0.470 295 L N 0.816 122.065 121.223 0.043 0.000 2.141 295 L HA -0.068 4.272 4.340 -0.000 0.000 0.209 295 L C 2.327 179.320 176.870 0.205 0.000 1.094 295 L CA 0.733 55.634 54.840 0.101 0.000 0.763 295 L CB -0.835 41.234 42.059 0.017 0.000 0.908 295 L HN 0.070 nan 8.230 nan 0.000 0.437 296 I N 0.449 121.099 120.570 0.133 0.000 2.127 296 I HA -0.315 3.855 4.170 -0.000 0.000 0.241 296 I C 2.518 178.712 176.117 0.127 0.000 1.075 296 I CA 1.361 62.733 61.300 0.119 0.000 1.334 296 I CB -0.828 37.217 38.000 0.074 0.000 1.040 296 I HN 0.343 nan 8.210 nan 0.000 0.405 297 K N 0.214 120.687 120.400 0.122 0.000 2.280 297 K HA -0.221 4.098 4.320 -0.000 0.000 0.202 297 K C 2.256 178.939 176.600 0.138 0.000 1.047 297 K CA 1.116 57.465 56.287 0.104 0.000 0.942 297 K CB -0.294 32.259 32.500 0.089 0.000 0.739 297 K HN 0.108 nan 8.250 nan 0.000 0.457 298 F N -0.197 119.796 119.950 0.072 0.000 2.234 298 F HA 0.010 4.537 4.527 -0.000 0.000 0.299 298 F C 1.383 177.230 175.800 0.078 0.000 1.087 298 F CA 1.921 59.981 58.000 0.101 0.000 1.340 298 F CB 0.424 39.540 39.000 0.192 0.000 1.031 298 F HN 0.246 nan 8.300 nan 0.000 0.500 299 G N -0.654 108.253 108.800 0.178 0.000 2.902 299 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.215 299 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.215 299 G C -0.479 174.489 174.900 0.113 0.000 0.976 299 G CA -0.251 44.885 45.100 0.059 0.000 0.794 299 G HN 0.110 nan 8.290 nan 0.000 0.557 300 L N 2.792 124.149 121.223 0.223 0.000 2.380 300 L HA 0.568 4.908 4.340 -0.000 0.000 0.273 300 L C 1.264 178.223 176.870 0.149 0.000 1.138 300 L CA -0.750 54.208 54.840 0.197 0.000 0.832 300 L CB 1.006 43.265 42.059 0.334 0.000 1.124 300 L HN 0.385 nan 8.230 nan 0.000 0.454 301 I N 1.440 122.078 120.570 0.113 0.000 2.696 301 I HA 0.239 4.409 4.170 -0.000 0.000 0.284 301 I C -1.663 174.537 176.117 0.137 0.000 1.129 301 I CA -1.446 59.913 61.300 0.097 0.000 1.410 301 I CB 0.456 38.490 38.000 0.058 0.000 1.399 301 I HN 0.473 nan 8.210 nan 0.000 0.579 302 P HA -0.174 nan 4.420 nan 0.000 0.215 302 P C 1.292 178.632 177.300 0.067 0.000 1.153 302 P CA 1.311 64.452 63.100 0.069 0.000 0.853 302 P CB 0.159 31.885 31.700 0.043 0.000 0.788 303 E N -1.388 118.855 120.200 0.073 0.000 2.150 303 E HA -0.170 4.180 4.350 -0.000 0.000 0.193 303 E C 1.676 178.326 176.600 0.083 0.000 0.985 303 E CA 0.852 57.287 56.400 0.059 0.000 0.814 303 E CB -0.946 28.784 29.700 0.051 0.000 0.752 303 E HN 0.128 nan 8.360 nan 0.000 0.466 304 F N 0.397 120.334 119.950 -0.022 0.000 2.098 304 F HA 0.001 4.528 4.527 -0.000 0.000 0.294 304 F C 1.826 177.612 175.800 -0.023 0.000 1.107 304 F CA 1.370 59.350 58.000 -0.032 0.000 1.234 304 F CB -0.244 38.742 39.000 -0.023 0.000 1.002 304 F HN 0.003 nan 8.300 nan 0.000 0.472 305 I N 0.308 120.889 120.570 0.019 0.000 2.264 305 I HA -0.246 3.924 4.170 -0.000 0.000 0.248 305 I C 2.630 178.669 176.117 -0.130 0.000 1.111 305 I CA 1.417 62.666 61.300 -0.084 0.000 1.382 305 I CB -1.418 36.599 38.000 0.028 0.000 1.060 305 I HN 0.313 nan 8.210 nan 0.000 0.418 306 G N 0.722 109.476 108.800 -0.076 0.000 2.498 306 G HA2 -0.169 3.790 3.960 -0.000 0.000 0.219 306 G HA3 -0.169 3.790 3.960 -0.000 0.000 0.219 306 G C 1.730 176.568 174.900 -0.103 0.000 1.119 306 G CA 0.231 45.291 45.100 -0.068 0.000 0.766 306 G HN 0.243 nan 8.290 nan 0.000 0.552 307 R N -0.625 119.768 120.500 -0.179 0.000 2.280 307 R HA 0.198 4.538 4.340 -0.000 0.000 0.195 307 R C -0.001 176.158 176.300 -0.235 0.000 0.935 307 R CA -0.025 55.955 56.100 -0.200 0.000 1.033 307 R CB 0.240 30.389 30.300 -0.251 0.000 0.964 307 R HN 0.208 nan 8.270 nan 0.000 0.489 308 L N 2.419 123.477 121.223 -0.275 0.000 2.504 308 L HA 0.292 4.632 4.340 -0.000 0.000 0.249 308 L C -1.801 174.992 176.870 -0.128 0.000 1.120 308 L CA -1.646 53.062 54.840 -0.219 0.000 0.997 308 L CB 0.969 42.850 42.059 -0.296 0.000 1.349 308 L HN -0.195 nan 8.230 nan 0.000 0.439 309 P HA -0.074 nan 4.420 nan 0.000 0.215 309 P C 0.665 177.939 177.300 -0.043 0.000 1.157 309 P CA 0.759 63.827 63.100 -0.054 0.000 0.859 309 P CB 0.319 32.000 31.700 -0.032 0.000 0.786 310 V N 1.357 121.250 119.914 -0.034 0.000 2.405 310 V HA 0.090 4.210 4.120 -0.000 0.000 0.264 310 V C 0.195 176.270 176.094 -0.032 0.000 1.048 310 V CA -0.190 62.098 62.300 -0.021 0.000 0.966 310 V CB 0.842 32.664 31.823 -0.001 0.000 1.015 310 V HN -0.198 nan 8.190 nan 0.000 0.477 311 V N 5.081 124.972 119.914 -0.038 0.000 2.334 311 V HA 0.706 4.826 4.120 -0.000 0.000 0.281 311 V C 0.487 176.558 176.094 -0.039 0.000 1.016 311 V CA -0.443 61.825 62.300 -0.053 0.000 0.832 311 V CB 1.368 33.141 31.823 -0.083 0.000 0.999 311 V HN 0.952 nan 8.190 nan 0.000 0.439 312 A N 3.896 126.702 122.820 -0.024 0.000 2.312 312 A HA 0.869 5.189 4.320 -0.000 0.000 0.326 312 A C 0.308 177.880 177.584 -0.020 0.000 1.172 312 A CA -0.395 51.635 52.037 -0.011 0.000 0.821 312 A CB 1.066 20.073 19.000 0.013 0.000 1.166 312 A HN 0.895 nan 8.150 nan 0.000 0.493 313 T N 0.234 114.775 114.554 -0.021 0.000 2.824 313 T HA 0.652 5.002 4.350 -0.000 0.000 0.282 313 T C -0.763 173.933 174.700 -0.005 0.000 0.993 313 T CA -0.578 61.508 62.100 -0.023 0.000 0.967 313 T CB 0.750 69.595 68.868 -0.039 0.000 0.960 313 T HN 0.281 nan 8.240 nan 0.000 0.441 314 L N 3.414 124.641 121.223 0.007 0.000 2.325 314 L HA 0.524 4.864 4.340 -0.000 0.000 0.278 314 L C 0.398 177.274 176.870 0.011 0.000 1.023 314 L CA -0.643 54.205 54.840 0.013 0.000 0.811 314 L CB 1.433 43.509 42.059 0.027 0.000 1.249 314 L HN 0.675 nan 8.230 nan 0.000 0.431 315 N N 1.193 119.898 118.700 0.007 0.000 2.483 315 N HA 0.088 4.828 4.740 -0.000 0.000 0.269 315 N C -0.264 175.253 175.510 0.012 0.000 1.209 315 N CA -0.452 52.602 53.050 0.007 0.000 0.969 315 N CB 0.791 39.279 38.487 0.002 0.000 1.173 315 N HN 0.545 nan 8.380 nan 0.000 0.475 316 E N 1.406 121.613 120.200 0.013 0.000 2.351 316 E HA 0.020 4.370 4.350 -0.000 0.000 0.266 316 E C -0.253 176.352 176.600 0.009 0.000 1.031 316 E CA -0.337 56.072 56.400 0.014 0.000 0.911 316 E CB 0.323 30.032 29.700 0.015 0.000 0.986 316 E HN 0.346 nan 8.360 nan 0.000 0.446 317 L N 4.388 125.617 121.223 0.009 0.000 2.601 317 L HA -0.063 4.277 4.340 -0.000 0.000 0.277 317 L C 0.846 177.717 176.870 0.001 0.000 1.219 317 L CA 0.099 54.941 54.840 0.003 0.000 0.915 317 L CB 0.267 42.328 42.059 0.002 0.000 1.160 317 L HN 0.608 nan 8.230 nan 0.000 0.494 318 S N 1.920 117.618 115.700 -0.002 0.000 2.593 318 S HA 0.100 4.570 4.470 -0.000 0.000 0.269 318 S C 0.958 175.554 174.600 -0.006 0.000 1.334 318 S CA -0.706 57.492 58.200 -0.003 0.000 1.015 318 S CB 1.111 64.308 63.200 -0.005 0.000 0.912 318 S HN 0.694 nan 8.310 nan 0.000 0.541 319 E N 0.953 121.149 120.200 -0.006 0.000 2.086 319 E HA -0.303 4.047 4.350 -0.000 0.000 0.205 319 E C 1.857 178.450 176.600 -0.012 0.000 1.027 319 E CA 1.931 58.326 56.400 -0.008 0.000 0.830 319 E CB -0.263 29.433 29.700 -0.007 0.000 0.751 319 E HN 0.931 nan 8.360 nan 0.000 0.456 320 E N 0.385 120.578 120.200 -0.012 0.000 2.153 320 E HA -0.186 4.164 4.350 -0.000 0.000 0.194 320 E C 1.965 178.554 176.600 -0.017 0.000 0.988 320 E CA 0.844 57.235 56.400 -0.015 0.000 0.811 320 E CB -0.006 29.686 29.700 -0.012 0.000 0.746 320 E HN 0.258 nan 8.360 nan 0.000 0.466 321 A N 1.038 123.849 122.820 -0.015 0.000 1.841 321 A HA -0.147 4.173 4.320 -0.000 0.000 0.214 321 A C 2.169 179.740 177.584 -0.021 0.000 1.195 321 A CA 1.203 53.231 52.037 -0.016 0.000 0.611 321 A CB -0.777 18.216 19.000 -0.011 0.000 0.835 321 A HN 0.290 nan 8.150 nan 0.000 0.443 322 L N -0.331 120.881 121.223 -0.019 0.000 1.997 322 L HA -0.265 4.075 4.340 -0.000 0.000 0.216 322 L C 2.562 179.409 176.870 -0.038 0.000 1.074 322 L CA 1.705 56.530 54.840 -0.025 0.000 0.763 322 L CB -0.773 41.274 42.059 -0.020 0.000 0.890 322 L HN 0.393 nan 8.230 nan 0.000 0.434 323 I N -0.582 119.966 120.570 -0.036 0.000 2.151 323 I HA -0.358 3.812 4.170 -0.000 0.000 0.243 323 I C 2.747 178.833 176.117 -0.052 0.000 1.080 323 I CA 1.516 62.788 61.300 -0.046 0.000 1.339 323 I CB -0.409 37.570 38.000 -0.034 0.000 1.039 323 I HN 0.411 nan 8.210 nan 0.000 0.409 324 Q N 0.433 120.208 119.800 -0.040 0.000 2.124 324 Q HA -0.179 4.161 4.340 -0.000 0.000 0.202 324 Q C 2.339 178.310 176.000 -0.049 0.000 0.977 324 Q CA 1.432 57.210 55.803 -0.041 0.000 0.850 324 Q CB -0.096 28.623 28.738 -0.032 0.000 0.901 324 Q HN 0.583 nan 8.270 nan 0.000 0.429 325 I N 0.452 120.994 120.570 -0.046 0.000 2.493 325 I HA -0.248 3.922 4.170 -0.000 0.000 0.254 325 I C 1.934 178.014 176.117 -0.063 0.000 1.160 325 I CA 0.842 62.114 61.300 -0.047 0.000 1.445 325 I CB -0.101 37.879 38.000 -0.035 0.000 1.086 325 I HN 0.199 nan 8.210 nan 0.000 0.433 326 L N 0.084 121.257 121.223 -0.083 0.000 2.240 326 L HA -0.117 4.223 4.340 -0.000 0.000 0.211 326 L C 2.246 179.030 176.870 -0.144 0.000 1.106 326 L CA 1.265 56.028 54.840 -0.129 0.000 0.793 326 L CB -0.177 41.780 42.059 -0.170 0.000 0.927 326 L HN 0.164 nan 8.230 nan 0.000 0.446 327 K N -1.386 118.951 120.400 -0.104 0.000 2.312 327 K HA 0.050 4.370 4.320 -0.000 0.000 0.206 327 K C 1.971 178.534 176.600 -0.062 0.000 1.121 327 K CA -0.059 56.176 56.287 -0.087 0.000 0.923 327 K CB 0.286 32.745 32.500 -0.069 0.000 1.162 327 K HN -0.035 nan 8.250 nan 0.000 0.478 328 E N 1.051 121.217 120.200 -0.057 0.000 2.047 328 E HA -0.015 4.335 4.350 -0.000 0.000 0.191 328 E C -1.623 174.942 176.600 -0.059 0.000 0.987 328 E CA 0.632 57.001 56.400 -0.051 0.000 0.799 328 E CB -1.547 28.124 29.700 -0.048 0.000 0.752 328 E HN 0.194 nan 8.360 nan 0.000 0.449 329 P HA -0.087 nan 4.420 nan 0.000 0.266 329 P C 0.716 177.975 177.300 -0.068 0.000 1.193 329 P CA 0.543 63.597 63.100 -0.077 0.000 0.770 329 P CB 0.388 32.048 31.700 -0.067 0.000 0.836 330 K N 1.484 121.835 120.400 -0.081 0.000 2.147 330 K HA -0.128 4.192 4.320 -0.000 0.000 0.205 330 K C 0.240 176.812 176.600 -0.046 0.000 1.049 330 K CA 1.548 57.797 56.287 -0.063 0.000 0.936 330 K CB -0.399 32.056 32.500 -0.075 0.000 0.722 330 K HN 0.221 nan 8.250 nan 0.000 0.446 331 N N 1.168 119.840 118.700 -0.047 0.000 2.453 331 N HA 0.224 4.964 4.740 -0.000 0.000 0.270 331 N C -0.971 174.522 175.510 -0.028 0.000 1.195 331 N CA -0.086 52.944 53.050 -0.032 0.000 0.902 331 N CB 0.994 39.463 38.487 -0.029 0.000 1.186 331 N HN 0.348 nan 8.380 nan 0.000 0.510 332 A N 0.074 122.873 122.820 -0.034 0.000 2.498 332 A HA 0.102 4.422 4.320 -0.000 0.000 0.239 332 A C 1.602 179.173 177.584 -0.022 0.000 1.068 332 A CA -0.238 51.775 52.037 -0.040 0.000 0.766 332 A CB 0.239 19.205 19.000 -0.057 0.000 1.003 332 A HN 0.415 nan 8.150 nan 0.000 0.497 333 L N 1.727 122.938 121.223 -0.020 0.000 1.997 333 L HA -0.274 4.066 4.340 -0.000 0.000 0.216 333 L C 3.073 179.987 176.870 0.074 0.000 1.074 333 L CA 2.463 57.335 54.840 0.052 0.000 0.763 333 L CB -0.852 41.222 42.059 0.025 0.000 0.890 333 L HN 1.068 nan 8.230 nan 0.000 0.434 334 T N -2.832 111.634 114.554 -0.146 0.000 2.759 334 T HA -0.256 4.094 4.350 -0.000 0.000 0.269 334 T C 1.778 176.524 174.700 0.077 0.000 1.042 334 T CA 1.421 63.387 62.100 -0.224 0.000 1.140 334 T CB -0.291 68.283 68.868 -0.490 0.000 0.864 334 T HN 0.308 nan 8.240 nan 0.000 0.455 335 K N 0.874 121.293 120.400 0.032 0.000 2.097 335 K HA -0.040 4.280 4.320 -0.000 0.000 0.205 335 K C 2.850 179.493 176.600 0.072 0.000 1.050 335 K CA 1.397 57.716 56.287 0.052 0.000 0.938 335 K CB -0.179 32.329 32.500 0.012 0.000 0.718 335 K HN 0.519 nan 8.250 nan 0.000 0.442 336 Q N -0.391 119.444 119.800 0.058 0.000 2.046 336 Q HA -0.158 4.182 4.340 -0.000 0.000 0.200 336 Q C 1.803 177.812 176.000 0.014 0.000 0.975 336 Q CA 1.617 57.420 55.803 -0.000 0.000 0.836 336 Q CB -0.116 28.578 28.738 -0.073 0.000 0.896 336 Q HN 0.378 nan 8.270 nan 0.000 0.428 337 Y N 0.865 121.245 120.300 0.133 0.000 2.314 337 Y HA -0.166 4.384 4.550 -0.000 0.000 0.293 337 Y C 2.350 178.398 175.900 0.246 0.000 1.129 337 Y CA 1.057 59.293 58.100 0.225 0.000 1.201 337 Y CB 0.160 38.772 38.460 0.254 0.000 0.999 337 Y HN 0.140 nan 8.280 nan 0.000 0.541 338 Q N -0.461 119.525 119.800 0.310 0.000 2.124 338 Q HA -0.195 4.145 4.340 -0.000 0.000 0.202 338 Q C 2.549 178.666 176.000 0.196 0.000 0.977 338 Q CA 1.291 57.217 55.803 0.205 0.000 0.850 338 Q CB -0.295 28.535 28.738 0.153 0.000 0.901 338 Q HN 0.528 nan 8.270 nan 0.000 0.429 339 A N 0.823 123.731 122.820 0.146 0.000 1.902 339 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 339 A C 2.041 179.690 177.584 0.108 0.000 1.181 339 A CA 1.179 53.274 52.037 0.096 0.000 0.623 339 A CB -0.670 18.359 19.000 0.049 0.000 0.818 339 A HN 0.356 nan 8.150 nan 0.000 0.443 340 L N -1.472 119.831 121.223 0.133 0.000 1.989 340 L HA -0.113 4.227 4.340 -0.000 0.000 0.211 340 L C 2.150 179.105 176.870 0.141 0.000 1.071 340 L CA 2.086 56.993 54.840 0.112 0.000 0.749 340 L CB -0.770 41.357 42.059 0.114 0.000 0.890 340 L HN 0.331 nan 8.230 nan 0.000 0.431 341 F N -0.085 119.901 119.950 0.061 0.000 2.333 341 F HA -0.162 4.365 4.527 -0.000 0.000 0.300 341 F C 2.434 178.246 175.800 0.021 0.000 1.083 341 F CA 1.157 59.183 58.000 0.044 0.000 1.395 341 F CB -0.746 38.282 39.000 0.047 0.000 1.056 341 F HN 0.299 nan 8.300 nan 0.000 0.529 342 N N 0.859 119.672 118.700 0.188 0.000 2.171 342 N HA -0.104 4.636 4.740 -0.000 0.000 0.184 342 N C 1.606 177.148 175.510 0.054 0.000 1.021 342 N CA 1.100 54.213 53.050 0.106 0.000 0.854 342 N CB -0.216 38.323 38.487 0.086 0.000 0.994 342 N HN 0.272 nan 8.380 nan 0.000 0.426 343 L N -0.739 120.506 121.223 0.035 0.000 2.650 343 L HA 0.262 4.602 4.340 -0.000 0.000 0.235 343 L C 1.016 177.878 176.870 -0.014 0.000 1.149 343 L CA 0.935 55.779 54.840 0.007 0.000 0.887 343 L CB -0.173 41.885 42.059 -0.001 0.000 1.021 343 L HN -0.134 nan 8.230 nan 0.000 0.441 344 E N 0.801 120.990 120.200 -0.018 0.000 2.498 344 E HA 0.239 4.589 4.350 -0.000 0.000 0.203 344 E C 1.549 178.142 176.600 -0.013 0.000 1.013 344 E CA 0.601 56.975 56.400 -0.044 0.000 0.927 344 E CB 0.634 30.266 29.700 -0.112 0.000 1.012 344 E HN 0.551 nan 8.360 nan 0.000 0.482 345 G N 1.200 110.007 108.800 0.012 0.000 2.159 345 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.256 345 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.256 345 G C 0.403 175.323 174.900 0.034 0.000 0.977 345 G CA 0.526 45.638 45.100 0.020 0.000 0.652 345 G HN 0.159 nan 8.290 nan 0.000 0.531 346 V N 0.620 120.570 119.914 0.060 0.000 2.630 346 V HA 0.586 4.706 4.120 -0.000 0.000 0.305 346 V C -0.333 175.832 176.094 0.119 0.000 1.046 346 V CA -0.933 61.421 62.300 0.090 0.000 0.934 346 V CB 1.905 33.811 31.823 0.139 0.000 1.003 346 V HN 0.185 nan 8.190 nan 0.000 0.451 347 D N 2.814 123.254 120.400 0.066 0.000 2.280 347 D HA 0.431 5.071 4.640 -0.000 0.000 0.236 347 D C -0.661 175.619 176.300 -0.032 0.000 1.082 347 D CA -0.217 53.801 54.000 0.031 0.000 0.834 347 D CB 1.942 42.743 40.800 0.002 0.000 1.100 347 D HN 0.289 nan 8.370 nan 0.000 0.486 348 L N 2.542 123.713 121.223 -0.087 0.000 2.264 348 L HA 0.323 4.662 4.340 -0.000 0.000 0.289 348 L C -0.195 176.527 176.870 -0.247 0.000 1.044 348 L CA -0.146 54.502 54.840 -0.319 0.000 0.807 348 L CB 1.057 42.783 42.059 -0.555 0.000 1.192 348 L HN 0.282 nan 8.230 nan 0.000 0.425 349 E N 4.627 124.637 120.200 -0.317 0.000 2.165 349 E HA 0.301 4.651 4.350 -0.000 0.000 0.266 349 E C -1.655 174.759 176.600 -0.310 0.000 0.889 349 E CA -0.629 55.653 56.400 -0.196 0.000 0.756 349 E CB 0.901 30.529 29.700 -0.120 0.000 1.131 349 E HN 0.521 nan 8.360 nan 0.000 0.411 350 F N 3.679 123.571 119.950 -0.097 0.000 2.385 350 F HA 0.379 4.906 4.527 -0.000 0.000 0.360 350 F C 0.924 176.686 175.800 -0.064 0.000 1.122 350 F CA -0.702 57.244 58.000 -0.090 0.000 1.090 350 F CB 1.026 39.975 39.000 -0.085 0.000 1.150 350 F HN 0.232 nan 8.300 nan 0.000 0.472 351 R N 2.476 123.023 120.500 0.078 0.000 2.543 351 R HA 0.024 4.364 4.340 -0.000 0.000 0.277 351 R C 0.601 176.939 176.300 0.064 0.000 1.074 351 R CA -0.399 55.728 56.100 0.046 0.000 1.076 351 R CB 0.640 30.945 30.300 0.008 0.000 0.993 351 R HN 0.637 nan 8.270 nan 0.000 0.459 352 D N 2.598 123.020 120.400 0.037 0.000 2.158 352 D HA -0.173 4.467 4.640 -0.000 0.000 0.197 352 D C 1.272 177.584 176.300 0.019 0.000 0.995 352 D CA 1.703 55.717 54.000 0.024 0.000 0.846 352 D CB 0.200 41.006 40.800 0.011 0.000 0.941 352 D HN 0.545 nan 8.370 nan 0.000 0.456 353 E N 0.673 120.884 120.200 0.017 0.000 2.204 353 E HA -0.071 4.279 4.350 -0.000 0.000 0.195 353 E C 1.946 178.557 176.600 0.019 0.000 0.990 353 E CA 1.039 57.447 56.400 0.012 0.000 0.821 353 E CB -0.177 29.527 29.700 0.007 0.000 0.750 353 E HN 0.273 nan 8.360 nan 0.000 0.477 354 A N 0.494 123.336 122.820 0.037 0.000 1.898 354 A HA -0.021 4.299 4.320 -0.000 0.000 0.214 354 A C 2.114 179.731 177.584 0.055 0.000 1.183 354 A CA 0.677 52.748 52.037 0.057 0.000 0.622 354 A CB -0.447 18.612 19.000 0.099 0.000 0.824 354 A HN 0.169 nan 8.150 nan 0.000 0.444 355 L N -0.440 120.810 121.223 0.044 0.000 2.046 355 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 355 L C 2.389 179.247 176.870 -0.020 0.000 1.077 355 L CA 1.804 56.635 54.840 -0.016 0.000 0.747 355 L CB -0.551 41.482 42.059 -0.043 0.000 0.896 355 L HN 0.434 nan 8.230 nan 0.000 0.432 356 D N 0.112 120.507 120.400 -0.007 0.000 2.144 356 D HA -0.163 4.477 4.640 -0.000 0.000 0.200 356 D C 2.137 178.434 176.300 -0.005 0.000 0.978 356 D CA 1.221 55.216 54.000 -0.008 0.000 0.833 356 D CB 0.165 40.963 40.800 -0.004 0.000 0.961 356 D HN 0.238 nan 8.370 nan 0.000 0.470 357 A N 0.025 122.846 122.820 0.002 0.000 1.972 357 A HA -0.098 4.222 4.320 -0.000 0.000 0.219 357 A C 2.380 179.964 177.584 0.000 0.000 1.169 357 A CA 1.052 53.092 52.037 0.004 0.000 0.635 357 A CB -0.649 18.357 19.000 0.009 0.000 0.810 357 A HN 0.396 nan 8.150 nan 0.000 0.446 358 I N -0.706 119.862 120.570 -0.004 0.000 2.333 358 I HA -0.176 3.994 4.170 -0.000 0.000 0.246 358 I C 2.979 179.086 176.117 -0.016 0.000 1.106 358 I CA 0.820 62.113 61.300 -0.013 0.000 1.411 358 I CB -0.421 37.561 38.000 -0.031 0.000 1.082 358 I HN 0.339 nan 8.210 nan 0.000 0.420 359 A N 1.403 124.211 122.820 -0.019 0.000 1.883 359 A HA -0.243 4.077 4.320 -0.000 0.000 0.217 359 A C 2.321 179.900 177.584 -0.008 0.000 1.186 359 A CA 1.767 53.795 52.037 -0.016 0.000 0.624 359 A CB -0.540 18.449 19.000 -0.018 0.000 0.822 359 A HN 0.310 nan 8.150 nan 0.000 0.444 360 K N -0.221 120.176 120.400 -0.005 0.000 2.044 360 K HA -0.195 4.125 4.320 -0.000 0.000 0.210 360 K C 2.023 178.624 176.600 0.001 0.000 1.049 360 K CA 1.553 57.839 56.287 -0.001 0.000 0.927 360 K CB -0.282 32.218 32.500 -0.000 0.000 0.713 360 K HN 0.349 nan 8.250 nan 0.000 0.443 361 K N 0.679 121.080 120.400 0.000 0.000 2.032 361 K HA -0.138 4.182 4.320 -0.000 0.000 0.209 361 K C 2.274 178.876 176.600 0.004 0.000 1.048 361 K CA 1.457 57.746 56.287 0.002 0.000 0.927 361 K CB -0.461 32.040 32.500 0.002 0.000 0.712 361 K HN 0.193 nan 8.250 nan 0.000 0.441 362 A N 1.365 124.186 122.820 0.002 0.000 1.972 362 A HA -0.120 4.200 4.320 -0.000 0.000 0.219 362 A C 2.229 179.817 177.584 0.007 0.000 1.169 362 A CA 1.530 53.569 52.037 0.004 0.000 0.635 362 A CB -0.413 18.587 19.000 -0.000 0.000 0.810 362 A HN 0.226 nan 8.150 nan 0.000 0.446 363 M N -0.942 118.661 119.600 0.005 0.000 2.288 363 M HA -0.020 4.460 4.480 -0.000 0.000 0.266 363 M C 2.460 178.766 176.300 0.010 0.000 1.072 363 M CA 1.089 56.394 55.300 0.008 0.000 1.132 363 M CB -0.317 32.286 32.600 0.005 0.000 1.386 363 M HN 0.455 nan 8.290 nan 0.000 0.432 364 A N 0.615 123.440 122.820 0.009 0.000 2.015 364 A HA -0.104 4.216 4.320 -0.000 0.000 0.219 364 A C 2.099 179.690 177.584 0.012 0.000 1.163 364 A CA 1.344 53.387 52.037 0.010 0.000 0.646 364 A CB -0.451 18.554 19.000 0.008 0.000 0.806 364 A HN 0.428 nan 8.150 nan 0.000 0.448 365 R N -1.229 119.279 120.500 0.013 0.000 2.297 365 R HA 0.059 4.399 4.340 -0.000 0.000 0.197 365 R C 0.087 176.398 176.300 0.018 0.000 0.943 365 R CA 0.243 56.351 56.100 0.015 0.000 1.038 365 R CB 0.200 30.508 30.300 0.014 0.000 0.957 365 R HN 0.225 nan 8.270 nan 0.000 0.484 366 K N -0.507 119.904 120.400 0.018 0.000 3.193 366 K HA -0.186 4.134 4.320 -0.000 0.000 0.294 366 K C 0.732 177.347 176.600 0.025 0.000 1.185 366 K CA 1.658 57.959 56.287 0.022 0.000 0.866 366 K CB -2.321 30.194 32.500 0.026 0.000 1.227 366 K HN 0.507 nan 8.250 nan 0.000 0.467 367 T N -2.835 111.732 114.554 0.022 0.000 3.088 367 T HA 0.294 4.643 4.350 -0.000 0.000 0.259 367 T C 1.286 176.001 174.700 0.025 0.000 1.122 367 T CA 1.011 63.126 62.100 0.025 0.000 1.095 367 T CB 0.295 69.177 68.868 0.023 0.000 0.930 367 T HN 0.785 nan 8.240 nan 0.000 0.508 368 G N 1.444 110.256 108.800 0.020 0.000 2.528 368 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.262 368 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.262 368 G C 1.104 176.011 174.900 0.012 0.000 1.200 368 G CA 0.272 45.382 45.100 0.017 0.000 0.951 368 G HN 1.058 nan 8.290 nan 0.000 0.566 369 A N -0.629 122.198 122.820 0.011 0.000 2.014 369 A HA 0.377 4.697 4.320 -0.000 0.000 0.218 369 A C 2.840 180.431 177.584 0.012 0.000 1.163 369 A CA 3.229 55.269 52.037 0.006 0.000 0.652 369 A CB -0.912 18.090 19.000 0.003 0.000 0.808 369 A HN 2.166 nan 8.150 nan 0.000 0.449 370 R N -0.447 120.065 120.500 0.020 0.000 2.120 370 R HA -0.002 4.338 4.340 -0.000 0.000 0.234 370 R C 2.208 178.524 176.300 0.027 0.000 1.123 370 R CA 1.834 57.950 56.100 0.026 0.000 0.975 370 R CB -1.881 28.439 30.300 0.032 0.000 0.866 370 R HN 0.709 nan 8.270 nan 0.000 0.446 371 G N -0.162 108.652 108.800 0.022 0.000 2.920 371 G HA2 0.133 4.093 3.960 -0.000 0.000 0.208 371 G HA3 0.133 4.093 3.960 -0.000 0.000 0.208 371 G C 1.495 176.406 174.900 0.017 0.000 1.159 371 G CA 0.237 45.350 45.100 0.021 0.000 0.784 371 G HN 0.437 nan 8.290 nan 0.000 0.535 372 L N -0.107 121.123 121.223 0.013 0.000 1.994 372 L HA -0.059 4.281 4.340 -0.000 0.000 0.208 372 L C 2.912 179.791 176.870 0.015 0.000 1.071 372 L CA 1.517 56.359 54.840 0.003 0.000 0.745 372 L CB -0.367 41.687 42.059 -0.009 0.000 0.892 372 L HN 0.239 nan 8.230 nan 0.000 0.431 373 R N 0.627 121.151 120.500 0.040 0.000 2.083 373 R HA -0.194 4.146 4.340 -0.000 0.000 0.237 373 R C 2.517 178.863 176.300 0.076 0.000 1.137 373 R CA 2.057 58.206 56.100 0.082 0.000 0.951 373 R CB -0.345 30.014 30.300 0.099 0.000 0.851 373 R HN 0.449 nan 8.270 nan 0.000 0.434 374 S N 0.269 116.003 115.700 0.057 0.000 2.419 374 S HA -0.139 4.331 4.470 -0.000 0.000 0.235 374 S C 2.015 176.636 174.600 0.035 0.000 1.019 374 S CA 1.362 59.593 58.200 0.051 0.000 0.982 374 S CB -0.468 62.755 63.200 0.040 0.000 0.789 374 S HN 0.429 nan 8.310 nan 0.000 0.490 375 I N 1.101 121.684 120.570 0.021 0.000 2.235 375 I HA -0.079 4.091 4.170 -0.000 0.000 0.241 375 I C 2.451 178.563 176.117 -0.007 0.000 1.085 375 I CA 0.833 62.138 61.300 0.007 0.000 1.378 375 I CB -0.513 37.487 38.000 0.001 0.000 1.076 375 I HN 0.191 nan 8.210 nan 0.000 0.415 376 V N 0.864 120.762 119.914 -0.026 0.000 2.343 376 V HA -0.272 3.848 4.120 -0.000 0.000 0.247 376 V C 2.396 178.413 176.094 -0.128 0.000 1.051 376 V CA 1.838 64.082 62.300 -0.093 0.000 1.036 376 V CB -0.765 30.960 31.823 -0.164 0.000 0.654 376 V HN 0.417 nan 8.190 nan 0.000 0.451 377 E N 0.403 120.586 120.200 -0.028 0.000 2.049 377 E HA -0.280 4.070 4.350 -0.000 0.000 0.198 377 E C 2.358 178.981 176.600 0.038 0.000 1.007 377 E CA 1.581 58.016 56.400 0.058 0.000 0.809 377 E CB -0.367 29.419 29.700 0.143 0.000 0.749 377 E HN 0.599 nan 8.360 nan 0.000 0.450 378 A N 1.210 124.046 122.820 0.028 0.000 1.972 378 A HA -0.110 4.210 4.320 -0.000 0.000 0.219 378 A C 2.310 179.901 177.584 0.012 0.000 1.169 378 A CA 1.719 53.770 52.037 0.023 0.000 0.635 378 A CB -0.436 18.575 19.000 0.018 0.000 0.810 378 A HN 0.301 nan 8.150 nan 0.000 0.446 379 A N -0.950 121.866 122.820 -0.005 0.000 2.067 379 A HA 0.250 4.570 4.320 -0.000 0.000 0.217 379 A C 1.802 179.379 177.584 -0.011 0.000 1.156 379 A CA 1.068 53.099 52.037 -0.010 0.000 0.683 379 A CB -0.273 18.719 19.000 -0.013 0.000 0.808 379 A HN 0.452 nan 8.150 nan 0.000 0.455 380 L N -0.402 120.815 121.223 -0.010 0.000 2.693 380 L HA 0.175 4.515 4.340 -0.000 0.000 0.235 380 L C 1.996 178.944 176.870 0.130 0.000 1.127 380 L CA -0.257 54.613 54.840 0.050 0.000 0.914 380 L CB 0.030 42.092 42.059 0.006 0.000 1.193 380 L HN 0.323 nan 8.230 nan 0.000 0.502 381 L N 0.868 122.148 121.223 0.094 0.000 1.956 381 L HA -0.252 4.088 4.340 -0.000 0.000 0.216 381 L C 1.976 178.919 176.870 0.122 0.000 1.073 381 L CA 2.231 57.135 54.840 0.108 0.000 0.762 381 L CB -0.447 41.650 42.059 0.063 0.000 0.889 381 L HN 0.385 nan 8.230 nan 0.000 0.433 382 D N -0.815 119.636 120.400 0.086 0.000 2.144 382 D HA -0.157 4.483 4.640 -0.000 0.000 0.199 382 D C 1.979 178.378 176.300 0.166 0.000 0.984 382 D CA 1.850 55.909 54.000 0.099 0.000 0.834 382 D CB -0.114 40.716 40.800 0.050 0.000 0.955 382 D HN 0.428 nan 8.370 nan 0.000 0.465 383 T N 1.097 115.738 114.554 0.146 0.000 2.708 383 T HA -0.108 4.242 4.350 -0.000 0.000 0.266 383 T C 2.156 176.936 174.700 0.133 0.000 1.037 383 T CA 0.933 63.130 62.100 0.162 0.000 1.146 383 T CB -0.155 68.844 68.868 0.218 0.000 0.865 383 T HN 0.148 nan 8.240 nan 0.000 0.435 384 M N -0.231 119.454 119.600 0.142 0.000 2.296 384 M HA 0.001 4.481 4.480 -0.000 0.000 0.265 384 M C 2.128 178.447 176.300 0.032 0.000 1.064 384 M CA 1.242 56.547 55.300 0.010 0.000 1.109 384 M CB -0.345 32.309 32.600 0.090 0.000 1.396 384 M HN 0.295 nan 8.290 nan 0.000 0.430 385 Y N 2.023 122.321 120.300 -0.002 0.000 2.163 385 Y HA -0.236 4.314 4.550 -0.000 0.000 0.288 385 Y C 1.595 177.488 175.900 -0.012 0.000 1.136 385 Y CA 2.015 60.113 58.100 -0.003 0.000 1.147 385 Y CB -0.069 38.398 38.460 0.013 0.000 0.987 385 Y HN 0.367 nan 8.280 nan 0.000 0.509 386 D N -0.238 120.168 120.400 0.010 0.000 2.388 386 D HA -0.001 4.639 4.640 -0.000 0.000 0.221 386 D C 1.557 177.820 176.300 -0.061 0.000 1.133 386 D CA 0.163 54.111 54.000 -0.086 0.000 0.831 386 D CB -0.507 40.343 40.800 0.083 0.000 0.962 386 D HN 0.461 nan 8.370 nan 0.000 0.502 387 L N 0.677 121.849 121.223 -0.085 0.000 2.044 387 L HA 0.185 4.525 4.340 -0.000 0.000 0.205 387 L C -0.914 175.888 176.870 -0.113 0.000 1.075 387 L CA 1.521 56.297 54.840 -0.107 0.000 0.747 387 L CB -1.247 40.675 42.059 -0.229 0.000 0.903 387 L HN -0.133 nan 8.230 nan 0.000 0.435 388 P HA -0.031 nan 4.420 nan 0.000 0.228 388 P C 1.252 178.500 177.300 -0.087 0.000 1.151 388 P CA 1.263 64.294 63.100 -0.114 0.000 0.770 388 P CB 0.027 31.650 31.700 -0.128 0.000 0.786 389 S N -1.873 113.774 115.700 -0.089 0.000 2.486 389 S HA 0.188 4.658 4.470 -0.000 0.000 0.220 389 S C 1.009 175.597 174.600 -0.020 0.000 1.011 389 S CA 0.373 58.535 58.200 -0.063 0.000 0.921 389 S CB -0.281 62.868 63.200 -0.084 0.000 0.785 389 S HN 0.114 nan 8.310 nan 0.000 0.517 390 M N 1.783 121.381 119.600 -0.002 0.000 2.154 390 M HA 0.269 4.749 4.480 -0.000 0.000 0.251 390 M C 0.056 176.387 176.300 0.052 0.000 1.200 390 M CA -0.138 55.193 55.300 0.051 0.000 0.967 390 M CB 0.440 33.091 32.600 0.084 0.000 1.362 390 M HN -0.034 nan 8.290 nan 0.000 0.522 391 E N 1.126 121.392 120.200 0.109 0.000 3.544 391 E HA 0.232 4.582 4.350 -0.000 0.000 0.264 391 E C -2.041 174.652 176.600 0.156 0.000 1.225 391 E CA -0.598 55.861 56.400 0.097 0.000 1.045 391 E CB -0.317 29.430 29.700 0.077 0.000 1.338 391 E HN 0.623 nan 8.360 nan 0.000 0.395 392 D N -0.728 119.717 120.400 0.075 0.000 2.340 392 D HA 0.290 4.930 4.640 -0.000 0.000 0.243 392 D C 0.854 177.130 176.300 -0.040 0.000 0.988 392 D CA -1.042 52.939 54.000 -0.032 0.000 0.959 392 D CB 1.645 42.207 40.800 -0.397 0.000 1.226 392 D HN -0.093 nan 8.370 nan 0.000 0.509 393 V N -0.515 119.361 119.914 -0.063 0.000 2.379 393 V HA 0.018 4.138 4.120 -0.000 0.000 0.243 393 V C 0.833 176.906 176.094 -0.035 0.000 1.035 393 V CA 1.852 64.136 62.300 -0.027 0.000 1.035 393 V CB -0.808 31.007 31.823 -0.013 0.000 0.673 393 V HN 0.841 nan 8.190 nan 0.000 0.457 394 E N -0.937 119.217 120.200 -0.076 0.000 2.407 394 E HA 0.657 5.007 4.350 -0.000 0.000 0.279 394 E C -0.929 175.609 176.600 -0.103 0.000 1.012 394 E CA -0.745 55.618 56.400 -0.062 0.000 0.800 394 E CB 1.747 31.413 29.700 -0.055 0.000 1.276 394 E HN 0.010 nan 8.360 nan 0.000 0.452 395 K N 0.997 121.338 120.400 -0.097 0.000 2.376 395 K HA 0.609 4.929 4.320 -0.000 0.000 0.257 395 K C -1.161 175.306 176.600 -0.222 0.000 0.939 395 K CA -0.643 55.562 56.287 -0.137 0.000 0.809 395 K CB 1.871 34.334 32.500 -0.062 0.000 1.121 395 K HN 0.372 nan 8.250 nan 0.000 0.425 396 V N 2.721 122.518 119.914 -0.195 0.000 2.357 396 V HA 0.351 4.471 4.120 -0.000 0.000 0.284 396 V C -0.151 175.808 176.094 -0.224 0.000 1.018 396 V CA -1.086 61.088 62.300 -0.208 0.000 0.841 396 V CB 1.479 33.223 31.823 -0.131 0.000 0.991 396 V HN 0.618 nan 8.190 nan 0.000 0.437 397 V N 7.058 126.775 119.914 -0.328 0.000 2.408 397 V HA 0.404 4.523 4.120 -0.000 0.000 0.267 397 V C 0.299 176.313 176.094 -0.134 0.000 1.047 397 V CA -0.117 62.014 62.300 -0.283 0.000 0.937 397 V CB 0.909 32.431 31.823 -0.502 0.000 0.999 397 V HN 0.789 nan 8.190 nan 0.000 0.472 398 I N 1.840 122.362 120.570 -0.080 0.000 3.076 398 I HA 0.546 4.716 4.170 -0.000 0.000 0.313 398 I C 1.301 177.409 176.117 -0.014 0.000 1.053 398 I CA -0.834 60.445 61.300 -0.036 0.000 1.048 398 I CB 1.508 39.488 38.000 -0.033 0.000 1.264 398 I HN 0.597 nan 8.210 nan 0.000 0.498 399 D N 1.791 122.189 120.400 -0.003 0.000 2.123 399 D HA -0.255 4.385 4.640 -0.000 0.000 0.196 399 D C 1.769 178.068 176.300 -0.002 0.000 0.992 399 D CA 1.992 55.994 54.000 0.003 0.000 0.833 399 D CB -0.640 40.162 40.800 0.003 0.000 0.954 399 D HN 0.828 nan 8.370 nan 0.000 0.455 400 E N 1.171 121.367 120.200 -0.006 0.000 2.209 400 E HA -0.148 4.202 4.350 -0.000 0.000 0.196 400 E C 2.185 178.780 176.600 -0.008 0.000 0.993 400 E CA 1.516 57.912 56.400 -0.006 0.000 0.819 400 E CB -0.923 28.773 29.700 -0.007 0.000 0.745 400 E HN 0.389 nan 8.360 nan 0.000 0.477 401 S N -0.641 115.051 115.700 -0.014 0.000 2.395 401 S HA -0.010 4.460 4.470 -0.000 0.000 0.225 401 S C 2.168 176.762 174.600 -0.010 0.000 1.027 401 S CA 1.030 59.219 58.200 -0.017 0.000 0.965 401 S CB 0.106 63.285 63.200 -0.036 0.000 0.812 401 S HN 0.453 nan 8.310 nan 0.000 0.482 402 V N 3.332 123.244 119.914 -0.004 0.000 2.284 402 V HA -0.067 4.053 4.120 -0.000 0.000 0.236 402 V C 2.234 178.330 176.094 0.003 0.000 1.044 402 V CA 1.446 63.749 62.300 0.004 0.000 1.019 402 V CB -0.834 31.000 31.823 0.017 0.000 0.657 402 V HN 0.505 nan 8.190 nan 0.000 0.465 403 I N 1.136 121.708 120.570 0.003 0.000 2.069 403 I HA -0.220 3.950 4.170 -0.000 0.000 0.237 403 I C 2.350 178.468 176.117 0.002 0.000 1.053 403 I CA 2.661 63.963 61.300 0.003 0.000 1.311 403 I CB -1.659 36.342 38.000 0.003 0.000 1.030 403 I HN 0.402 nan 8.210 nan 0.000 0.398 404 D N 0.464 120.864 120.400 0.001 0.000 2.183 404 D HA 0.163 4.803 4.640 -0.000 0.000 0.203 404 D C 2.187 178.487 176.300 0.000 0.000 0.969 404 D CA 1.739 55.739 54.000 0.000 0.000 0.842 404 D CB -0.880 39.919 40.800 -0.000 0.000 0.957 404 D HN 0.854 nan 8.370 nan 0.000 0.484 405 G N -2.030 106.770 108.800 -0.001 0.000 2.200 405 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.267 405 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.267 405 G C 1.206 176.106 174.900 -0.001 0.000 0.993 405 G CA 1.897 46.996 45.100 -0.001 0.000 0.701 405 G HN 1.329 nan 8.290 nan 0.000 0.524 406 Q N -0.828 118.972 119.800 -0.001 0.000 2.226 406 Q HA 0.553 4.892 4.340 -0.000 0.000 0.199 406 Q C 1.938 177.939 176.000 0.001 0.000 0.945 406 Q CA 1.899 57.702 55.803 0.000 0.000 0.861 406 Q CB -0.291 28.448 28.738 0.001 0.000 0.953 406 Q HN 1.874 nan 8.270 nan 0.000 0.490 407 S N 0.482 116.182 115.700 -0.000 0.000 2.610 407 S HA 0.514 4.984 4.470 -0.000 0.000 0.273 407 S C -0.380 174.220 174.600 -0.001 0.000 1.274 407 S CA -0.819 57.381 58.200 0.000 0.000 1.023 407 S CB 1.215 64.414 63.200 -0.002 0.000 0.962 407 S HN 0.481 nan 8.310 nan 0.000 0.523 408 E N 1.880 122.082 120.200 0.003 0.000 2.318 408 E HA 0.411 4.761 4.350 -0.000 0.000 0.265 408 E C -2.199 174.395 176.600 -0.010 0.000 1.069 408 E CA -2.133 54.269 56.400 0.004 0.000 0.893 408 E CB 0.231 29.943 29.700 0.020 0.000 1.076 408 E HN 0.552 nan 8.360 nan 0.000 0.414 409 P HA 0.028 nan 4.420 nan 0.000 0.269 409 P C -0.116 177.153 177.300 -0.051 0.000 1.215 409 P CA -0.442 62.623 63.100 -0.057 0.000 0.780 409 P CB 0.560 32.214 31.700 -0.077 0.000 0.898 410 L N 2.902 124.083 121.223 -0.071 0.000 2.455 410 L HA 0.121 4.461 4.340 -0.000 0.000 0.272 410 L C -0.281 176.529 176.870 -0.100 0.000 1.174 410 L CA 0.316 55.116 54.840 -0.065 0.000 0.869 410 L CB -0.422 41.598 42.059 -0.065 0.000 1.130 410 L HN 0.209 nan 8.230 nan 0.000 0.474 411 L N 6.961 128.114 121.223 -0.116 0.000 2.287 411 L HA 0.482 4.822 4.340 -0.000 0.000 0.287 411 L C -0.427 176.203 176.870 -0.399 0.000 1.022 411 L CA -0.395 54.281 54.840 -0.274 0.000 0.814 411 L CB 1.306 43.181 42.059 -0.307 0.000 1.217 411 L HN 0.532 nan 8.230 nan 0.000 0.420 412 I N 3.123 123.453 120.570 -0.399 0.000 2.354 412 I HA 0.347 4.517 4.170 -0.000 0.000 0.292 412 I C -0.594 175.301 176.117 -0.369 0.000 0.989 412 I CA -0.468 60.663 61.300 -0.281 0.000 1.188 412 I CB 1.218 39.144 38.000 -0.124 0.000 1.342 412 I HN 0.447 nan 8.210 nan 0.000 0.457 413 Y N 0.000 120.303 120.300 0.005 0.000 2.660 413 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 413 Y CA 0.000 58.103 58.100 0.006 0.000 1.940 413 Y CB 0.000 38.463 38.460 0.005 0.000 1.050 413 Y HN 0.000 nan 8.280 nan 0.000 0.758