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 2paf_1_A DATA FIRST_RESID 62 DATA SEQUENCE LLIGVATSSL ALHAPSQIVA AIKSRADQLG ASVVVSMVER SGVEACKAAV DATA SEQUENCE HNLLAQRVSG LIINYPLDDQ DAIAVEAACT NVPALFLDVS DQTPINSIIF DATA SEQUENCE SHEDGTRLGV EHLVALGHQQ IALLAGPLSS VSARLRLAGW HKYLTRNQIQ DATA SEQUENCE PIAEREGDWS AMSGFQQTMQ MLNEGIVPTA MLVANDQMAL GAMRAITESG DATA SEQUENCE LRVGADISVV GYDDTEDSSC YIPPLTTIKQ DFRLLGQTSV DRLLQLSQGQ DATA SEQUENCE AVKGNQLLPV SLVKRKTTL 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 62 L HA 0.000 nan 4.340 nan 0.000 0.249 62 L C 0.000 176.867 176.870 -0.006 0.000 1.165 62 L CA 0.000 54.837 54.840 -0.005 0.000 0.813 62 L CB 0.000 42.057 42.059 -0.004 0.000 0.961 63 L N 1.579 122.798 121.223 -0.007 0.000 2.406 63 L HA 0.685 5.012 4.340 -0.021 0.000 0.272 63 L C -1.303 175.560 176.870 -0.011 0.000 0.980 63 L CA -0.277 54.559 54.840 -0.007 0.000 0.831 63 L CB 1.509 43.565 42.059 -0.005 0.000 1.253 63 L HN 0.085 nan 8.230 nan 0.000 0.406 64 I N 4.767 125.330 120.570 -0.012 0.000 2.321 64 I HA 0.551 4.708 4.170 -0.021 0.000 0.291 64 I C 0.824 176.930 176.117 -0.017 0.000 0.998 64 I CA -0.364 60.926 61.300 -0.017 0.000 1.227 64 I CB 1.567 39.557 38.000 -0.016 0.000 1.368 64 I HN 0.793 nan 8.210 nan 0.000 0.466 65 G N 5.611 114.396 108.800 -0.025 0.000 2.332 65 G HA2 0.573 4.520 3.960 -0.021 0.000 0.310 65 G HA3 0.573 4.520 3.960 -0.021 0.000 0.310 65 G C -0.807 174.072 174.900 -0.034 0.000 1.123 65 G CA -0.297 44.788 45.100 -0.025 0.000 0.873 65 G HN 0.365 nan 8.290 nan 0.000 0.460 66 V N 1.618 121.519 119.914 -0.022 0.000 2.483 66 V HA 0.667 4.774 4.120 -0.021 0.000 0.297 66 V C 0.342 176.432 176.094 -0.006 0.000 1.027 66 V CA -0.867 61.422 62.300 -0.018 0.000 0.855 66 V CB 1.327 33.148 31.823 -0.003 0.000 0.995 66 V HN 1.075 nan 8.190 nan 0.000 0.424 67 A N 3.407 126.222 122.820 -0.008 0.000 2.301 67 A HA 0.866 5.173 4.320 -0.021 0.000 0.312 67 A C -0.034 177.594 177.584 0.073 0.000 1.182 67 A CA -0.358 51.691 52.037 0.020 0.000 0.826 67 A CB 1.421 20.420 19.000 -0.002 0.000 1.134 67 A HN 0.797 nan 8.150 nan 0.000 0.501 68 T N 0.625 115.242 114.554 0.104 0.000 2.923 68 T HA 0.563 4.901 4.350 -0.021 0.000 0.311 68 T C 0.048 174.859 174.700 0.184 0.000 1.183 68 T CA 0.064 62.243 62.100 0.131 0.000 1.020 68 T CB 0.987 69.897 68.868 0.070 0.000 1.165 68 T HN 1.292 nan 8.240 nan 0.000 0.482 69 S N 2.612 118.410 115.700 0.165 0.000 2.593 69 S HA 0.413 4.870 4.470 -0.021 0.000 0.269 69 S C 0.652 175.295 174.600 0.073 0.000 1.334 69 S CA -0.260 58.017 58.200 0.128 0.000 1.015 69 S CB 0.548 63.718 63.200 -0.050 0.000 0.912 69 S HN 1.472 nan 8.310 nan 0.000 0.541 70 S N 2.189 117.935 115.700 0.077 0.000 2.810 70 S HA -0.074 4.383 4.470 -0.021 0.000 0.329 70 S C 0.985 175.597 174.600 0.020 0.000 1.231 70 S CA -0.703 57.529 58.200 0.053 0.000 1.042 70 S CB -0.261 62.972 63.200 0.055 0.000 0.756 70 S HN 0.668 nan 8.310 nan 0.000 0.504 71 L N 3.656 124.894 121.223 0.024 0.000 2.353 71 L HA -0.050 4.277 4.340 -0.021 0.000 0.220 71 L C 2.762 179.643 176.870 0.019 0.000 1.133 71 L CA 1.890 56.738 54.840 0.014 0.000 0.798 71 L CB -2.204 39.866 42.059 0.019 0.000 0.922 71 L HN 1.020 nan 8.230 nan 0.000 0.445 72 A N -0.116 122.716 122.820 0.020 0.000 1.940 72 A HA -0.149 4.159 4.320 -0.021 0.000 0.219 72 A C 1.392 178.964 177.584 -0.020 0.000 1.176 72 A CA 0.613 52.665 52.037 0.025 0.000 0.631 72 A CB -0.533 18.480 19.000 0.022 0.000 0.814 72 A HN 0.349 nan 8.150 nan 0.000 0.446 73 L N -0.601 120.576 121.223 -0.076 0.000 2.467 73 L HA 0.110 4.438 4.340 -0.021 0.000 0.270 73 L C 1.543 178.339 176.870 -0.123 0.000 1.205 73 L CA -0.647 54.071 54.840 -0.203 0.000 0.828 73 L CB 0.148 42.092 42.059 -0.192 0.000 1.101 73 L HN 0.348 nan 8.230 nan 0.000 0.479 74 H N 1.847 120.857 119.070 -0.100 0.000 2.403 74 H HA 0.013 4.556 4.556 -0.022 0.000 0.298 74 H C 1.896 177.077 175.328 -0.246 0.000 1.059 74 H CA 1.186 57.151 56.048 -0.137 0.000 1.363 74 H CB -0.173 29.526 29.762 -0.105 0.000 1.410 74 H HN 0.794 nan 8.280 nan 0.000 0.528 75 A N 2.182 124.880 122.820 -0.204 0.000 1.873 75 A HA -0.057 4.251 4.320 -0.021 0.000 0.215 75 A C -0.066 177.323 177.584 -0.325 0.000 1.186 75 A CA 1.163 52.920 52.037 -0.465 0.000 0.616 75 A CB -1.278 17.512 19.000 -0.351 0.000 0.823 75 A HN 0.327 nan 8.150 nan 0.000 0.442 76 P HA -0.158 nan 4.420 nan 0.000 0.216 76 P C 1.626 178.882 177.300 -0.074 0.000 1.153 76 P CA 1.883 64.934 63.100 -0.082 0.000 0.858 76 P CB -0.294 31.369 31.700 -0.061 0.000 0.789 77 S N 0.506 116.156 115.700 -0.083 0.000 2.377 77 S HA -0.261 4.197 4.470 -0.021 0.000 0.224 77 S C 2.118 176.660 174.600 -0.097 0.000 1.042 77 S CA 1.622 59.781 58.200 -0.067 0.000 1.086 77 S CB -1.123 62.049 63.200 -0.048 0.000 0.995 77 S HN 0.364 nan 8.310 nan 0.000 0.428 78 Q N 0.232 119.919 119.800 -0.189 0.000 2.135 78 Q HA -0.100 4.227 4.340 -0.021 0.000 0.204 78 Q C 2.252 178.194 176.000 -0.098 0.000 0.981 78 Q CA 1.257 56.938 55.803 -0.204 0.000 0.856 78 Q CB -0.463 28.024 28.738 -0.418 0.000 0.902 78 Q HN 0.543 nan 8.270 nan 0.000 0.425 79 I N 0.104 120.623 120.570 -0.084 0.000 2.090 79 I HA -0.288 3.869 4.170 -0.021 0.000 0.236 79 I C 2.329 178.473 176.117 0.045 0.000 1.064 79 I CA 1.027 62.374 61.300 0.078 0.000 1.324 79 I CB -0.469 37.617 38.000 0.144 0.000 1.044 79 I HN 0.017 nan 8.210 nan 0.000 0.399 80 V N 1.166 121.088 119.914 0.013 0.000 2.317 80 V HA -0.377 3.731 4.120 -0.021 0.000 0.251 80 V C 2.598 178.695 176.094 0.006 0.000 1.065 80 V CA 2.232 64.538 62.300 0.010 0.000 1.049 80 V CB -1.078 30.746 31.823 0.001 0.000 0.651 80 V HN 0.566 nan 8.190 nan 0.000 0.450 81 A N -0.705 122.111 122.820 -0.006 0.000 1.968 81 A HA 0.092 4.399 4.320 -0.021 0.000 0.217 81 A C 2.342 179.931 177.584 0.009 0.000 1.169 81 A CA 1.625 53.659 52.037 -0.006 0.000 0.638 81 A CB -0.490 18.498 19.000 -0.021 0.000 0.812 81 A HN 0.567 nan 8.150 nan 0.000 0.446 82 A N 0.102 122.937 122.820 0.026 0.000 1.930 82 A HA 0.060 4.368 4.320 -0.021 0.000 0.215 82 A C 1.924 179.530 177.584 0.037 0.000 1.176 82 A CA 1.209 53.273 52.037 0.044 0.000 0.632 82 A CB -0.396 18.657 19.000 0.087 0.000 0.819 82 A HN 0.382 nan 8.150 nan 0.000 0.445 83 I N 0.394 120.985 120.570 0.035 0.000 2.208 83 I HA -0.256 3.901 4.170 -0.021 0.000 0.245 83 I C 2.337 178.461 176.117 0.013 0.000 1.097 83 I CA 2.087 63.401 61.300 0.023 0.000 1.363 83 I CB -1.206 36.805 38.000 0.020 0.000 1.051 83 I HN 0.459 nan 8.210 nan 0.000 0.413 84 K N 1.182 121.589 120.400 0.011 0.000 1.973 84 K HA -0.194 4.113 4.320 -0.021 0.000 0.212 84 K C 2.395 178.999 176.600 0.006 0.000 1.047 84 K CA 2.058 58.348 56.287 0.006 0.000 0.937 84 K CB -0.343 32.158 32.500 0.003 0.000 0.721 84 K HN 0.051 nan 8.250 nan 0.000 0.440 85 S N -0.039 115.666 115.700 0.008 0.000 2.441 85 S HA -0.158 4.299 4.470 -0.021 0.000 0.242 85 S C 2.012 176.616 174.600 0.007 0.000 1.018 85 S CA 1.113 59.318 58.200 0.008 0.000 0.988 85 S CB -0.279 62.927 63.200 0.011 0.000 0.778 85 S HN 0.290 nan 8.310 nan 0.000 0.498 86 R N 0.192 120.697 120.500 0.008 0.000 2.105 86 R HA 0.276 4.604 4.340 -0.021 0.000 0.214 86 R C 2.516 178.817 176.300 0.002 0.000 1.091 86 R CA 1.076 57.179 56.100 0.005 0.000 1.007 86 R CB -1.081 29.223 30.300 0.006 0.000 0.912 86 R HN 0.413 nan 8.270 nan 0.000 0.450 87 A N 1.308 124.129 122.820 0.002 0.000 1.948 87 A HA -0.223 4.084 4.320 -0.021 0.000 0.220 87 A C 1.665 179.249 177.584 -0.001 0.000 1.177 87 A CA 2.154 54.190 52.037 -0.001 0.000 0.636 87 A CB -0.541 18.458 19.000 -0.001 0.000 0.815 87 A HN 0.276 nan 8.150 nan 0.000 0.449 88 D N -0.859 119.541 120.400 0.000 0.000 2.097 88 D HA -0.130 4.497 4.640 -0.021 0.000 0.195 88 D C 2.235 178.535 176.300 -0.000 0.000 0.989 88 D CA 1.486 55.486 54.000 0.000 0.000 0.827 88 D CB -0.254 40.547 40.800 0.001 0.000 0.966 88 D HN 0.591 nan 8.370 nan 0.000 0.456 89 Q N -0.612 119.188 119.800 0.000 0.000 2.226 89 Q HA -0.024 4.304 4.340 -0.021 0.000 0.204 89 Q C 1.975 177.975 176.000 -0.001 0.000 0.975 89 Q CA 0.653 56.456 55.803 -0.000 0.000 0.866 89 Q CB 0.147 28.886 28.738 0.001 0.000 0.915 89 Q HN 0.333 nan 8.270 nan 0.000 0.440 90 L N -2.167 119.055 121.223 -0.002 0.000 2.408 90 L HA 0.174 4.502 4.340 -0.021 0.000 0.215 90 L C 1.097 177.965 176.870 -0.003 0.000 1.081 90 L CA 0.544 55.383 54.840 -0.002 0.000 0.840 90 L CB 0.451 42.508 42.059 -0.003 0.000 1.002 90 L HN 0.401 nan 8.230 nan 0.000 0.468 91 G N 0.184 108.982 108.800 -0.002 0.000 2.138 91 G HA2 -0.171 3.776 3.960 -0.021 0.000 0.193 91 G HA3 -0.171 3.776 3.960 -0.021 0.000 0.193 91 G C 0.239 175.138 174.900 -0.003 0.000 0.998 91 G CA -0.091 45.008 45.100 -0.002 0.000 0.668 91 G HN 0.432 nan 8.290 nan 0.000 0.516 92 A N -0.138 122.680 122.820 -0.003 0.000 2.304 92 A HA 0.839 5.146 4.320 -0.021 0.000 0.271 92 A C 0.758 178.340 177.584 -0.003 0.000 1.091 92 A CA 0.710 52.745 52.037 -0.004 0.000 0.812 92 A CB 0.767 19.764 19.000 -0.005 0.000 1.056 92 A HN 1.001 nan 8.150 nan 0.000 0.489 93 S N -0.808 114.889 115.700 -0.004 0.000 2.651 93 S HA 0.607 5.064 4.470 -0.021 0.000 0.291 93 S C -0.536 174.062 174.600 -0.004 0.000 1.141 93 S CA -0.507 57.691 58.200 -0.003 0.000 1.027 93 S CB 1.543 64.741 63.200 -0.003 0.000 1.043 93 S HN 0.587 nan 8.310 nan 0.000 0.530 94 V N 2.497 122.410 119.914 -0.003 0.000 2.604 94 V HA 0.627 4.735 4.120 -0.021 0.000 0.305 94 V C -0.612 175.481 176.094 -0.002 0.000 1.043 94 V CA -0.673 61.625 62.300 -0.003 0.000 0.888 94 V CB 1.776 33.598 31.823 -0.002 0.000 0.995 94 V HN 0.749 nan 8.190 nan 0.000 0.429 95 V N 2.966 122.878 119.914 -0.003 0.000 2.656 95 V HA 0.859 4.966 4.120 -0.021 0.000 0.307 95 V C -0.737 175.357 176.094 -0.000 0.000 1.051 95 V CA -0.744 61.556 62.300 -0.001 0.000 0.893 95 V CB 1.763 33.586 31.823 -0.000 0.000 0.999 95 V HN 0.483 nan 8.190 nan 0.000 0.426 96 V N 3.682 123.598 119.914 0.004 0.000 2.487 96 V HA 0.821 4.929 4.120 -0.021 0.000 0.298 96 V C 0.265 176.366 176.094 0.011 0.000 1.028 96 V CA 0.150 62.454 62.300 0.007 0.000 0.860 96 V CB 1.560 33.388 31.823 0.009 0.000 0.991 96 V HN 1.285 nan 8.190 nan 0.000 0.427 97 S N 4.595 120.303 115.700 0.013 0.000 2.638 97 S HA 0.881 5.339 4.470 -0.021 0.000 0.302 97 S C -0.844 173.773 174.600 0.028 0.000 1.096 97 S CA -0.872 57.339 58.200 0.018 0.000 0.953 97 S CB 2.218 65.427 63.200 0.014 0.000 1.107 97 S HN 0.585 nan 8.310 nan 0.000 0.503 98 M N 2.507 122.127 119.600 0.034 0.000 2.134 98 M HA 0.442 4.909 4.480 -0.021 0.000 0.310 98 M C -1.370 174.970 176.300 0.066 0.000 0.966 98 M CA -0.630 54.702 55.300 0.054 0.000 0.922 98 M CB 1.791 34.419 32.600 0.047 0.000 1.537 98 M HN 0.643 nan 8.290 nan 0.000 0.424 99 V N 3.554 123.534 119.914 0.111 0.000 2.637 99 V HA 0.073 4.180 4.120 -0.021 0.000 0.296 99 V C 0.666 176.854 176.094 0.156 0.000 1.046 99 V CA -0.387 61.986 62.300 0.120 0.000 1.066 99 V CB 0.807 32.775 31.823 0.242 0.000 0.968 99 V HN 0.657 nan 8.190 nan 0.000 0.483 100 E N 5.219 125.481 120.200 0.103 0.000 2.493 100 E HA -0.052 4.286 4.350 -0.021 0.000 0.255 100 E C 1.196 177.932 176.600 0.227 0.000 0.999 100 E CA -0.217 56.256 56.400 0.121 0.000 0.934 100 E CB 0.479 30.225 29.700 0.075 0.000 0.940 100 E HN 0.552 nan 8.360 nan 0.000 0.473 101 R N 1.864 122.483 120.500 0.199 0.000 2.395 101 R HA 0.003 4.330 4.340 -0.021 0.000 0.202 101 R C -0.332 176.101 176.300 0.222 0.000 1.088 101 R CA 0.076 56.303 56.100 0.212 0.000 1.090 101 R CB -0.421 29.955 30.300 0.127 0.000 0.876 101 R HN 0.094 nan 8.270 nan 0.000 0.477 102 S N -0.726 115.143 115.700 0.281 0.000 2.584 102 S HA 0.569 5.026 4.470 -0.021 0.000 0.282 102 S C -0.441 174.277 174.600 0.197 0.000 1.138 102 S CA -0.196 58.137 58.200 0.223 0.000 0.987 102 S CB 1.910 65.182 63.200 0.121 0.000 1.137 102 S HN 0.734 nan 8.310 nan 0.000 0.457 103 G N 0.452 109.386 108.800 0.224 0.000 2.371 103 G HA2 0.151 4.098 3.960 -0.021 0.000 0.663 103 G HA3 0.151 4.098 3.960 -0.021 0.000 0.663 103 G C 0.068 175.054 174.900 0.144 0.000 1.311 103 G CA -0.041 45.142 45.100 0.139 0.000 0.985 103 G HN 1.282 nan 8.290 nan 0.000 0.566 104 V N -0.725 119.219 119.914 0.050 0.000 2.908 104 V HA 0.211 4.319 4.120 -0.021 0.000 0.240 104 V C 2.287 178.327 176.094 -0.090 0.000 1.117 104 V CA 2.126 64.409 62.300 -0.029 0.000 1.133 104 V CB -0.146 31.684 31.823 0.013 0.000 0.857 104 V HN 0.770 nan 8.190 nan 0.000 0.478 105 E N 1.480 121.659 120.200 -0.034 0.000 2.119 105 E HA -0.360 3.977 4.350 -0.021 0.000 0.221 105 E C 2.262 178.822 176.600 -0.068 0.000 1.062 105 E CA 2.287 58.670 56.400 -0.029 0.000 0.894 105 E CB -1.265 28.436 29.700 0.000 0.000 0.785 105 E HN 0.725 nan 8.360 nan 0.000 0.472 106 A N 0.706 123.484 122.820 -0.069 0.000 1.883 106 A HA -0.376 3.931 4.320 -0.021 0.000 0.232 106 A C 2.707 180.135 177.584 -0.260 0.000 1.671 106 A CA 3.201 55.166 52.037 -0.120 0.000 0.748 106 A CB -1.537 17.419 19.000 -0.074 0.000 0.850 106 A HN 0.570 nan 8.150 nan 0.000 0.488 107 C N 0.172 119.182 119.300 -0.484 0.000 2.485 107 C HA 0.148 4.595 4.460 -0.021 0.000 0.277 107 C C 2.481 177.307 174.990 -0.272 0.000 1.376 107 C CA 1.386 60.052 59.018 -0.587 0.000 1.759 107 C CB -1.023 26.142 27.740 -0.959 0.000 1.970 107 C HN 0.722 nan 8.230 nan 0.000 0.509 108 K N 0.499 120.780 120.400 -0.197 0.000 2.358 108 K HA 0.354 4.661 4.320 -0.021 0.000 0.197 108 K C 1.458 177.979 176.600 -0.131 0.000 1.025 108 K CA 0.886 57.062 56.287 -0.186 0.000 1.104 108 K CB -0.154 32.248 32.500 -0.164 0.000 0.855 108 K HN 0.305 nan 8.250 nan 0.000 0.531 109 A N 1.077 123.863 122.820 -0.057 0.000 2.252 109 A HA 0.383 4.690 4.320 -0.021 0.000 0.207 109 A C 1.016 178.613 177.584 0.021 0.000 1.194 109 A CA 0.538 52.591 52.037 0.028 0.000 0.809 109 A CB -0.279 18.729 19.000 0.013 0.000 0.814 109 A HN 0.525 nan 8.150 nan 0.000 0.482 110 A N -2.789 120.010 122.820 -0.035 0.000 3.988 110 A HA 0.672 4.980 4.320 -0.021 0.000 0.178 110 A C 1.233 178.774 177.584 -0.071 0.000 0.740 110 A CA 0.434 52.462 52.037 -0.015 0.000 0.806 110 A CB -0.234 18.754 19.000 -0.019 0.000 1.517 110 A HN 0.971 nan 8.150 nan 0.000 0.811 111 V N -0.831 119.045 119.914 -0.063 0.000 0.465 111 V HA -0.441 3.667 4.120 -0.021 0.000 0.092 111 V C 1.760 177.820 176.094 -0.056 0.000 2.474 111 V CA 3.137 65.378 62.300 -0.098 0.000 3.680 111 V CB -2.127 29.591 31.823 -0.174 0.000 0.959 111 V HN 1.013 nan 8.190 nan 0.000 1.006 112 H N -0.183 118.876 119.070 -0.018 0.000 2.363 112 H HA 0.023 4.567 4.556 -0.020 0.000 0.301 112 H C 1.482 176.803 175.328 -0.012 0.000 1.074 112 H CA 1.283 57.323 56.048 -0.013 0.000 1.354 112 H CB -0.039 29.717 29.762 -0.011 0.000 1.397 112 H HN 0.619 nan 8.280 nan 0.000 0.516 113 N N 1.249 120.023 118.700 0.123 0.000 3.091 113 N HA 0.042 4.770 4.740 -0.021 0.000 0.301 113 N C 0.062 175.595 175.510 0.039 0.000 1.325 113 N CA -0.016 53.075 53.050 0.068 0.000 1.143 113 N CB 0.729 39.246 38.487 0.051 0.000 1.450 113 N HN 0.266 nan 8.380 nan 0.000 0.542 114 L N -0.541 120.705 121.223 0.039 0.000 5.204 114 L HA 0.031 4.358 4.340 -0.021 0.000 0.544 114 L C 0.199 177.081 176.870 0.021 0.000 0.708 114 L CA 0.433 55.285 54.840 0.020 0.000 2.326 114 L CB -0.259 41.803 42.059 0.006 0.000 2.233 114 L HN 0.195 nan 8.230 nan 0.000 0.566 115 L N 0.186 121.436 121.223 0.046 0.000 2.638 115 L HA 0.334 4.662 4.340 -0.021 0.000 0.232 115 L C 2.023 178.916 176.870 0.038 0.000 1.099 115 L CA 0.840 55.708 54.840 0.047 0.000 0.883 115 L CB 0.189 42.298 42.059 0.085 0.000 1.136 115 L HN 0.213 nan 8.230 nan 0.000 0.492 116 A N -0.540 122.302 122.820 0.036 0.000 2.263 116 A HA -0.072 4.236 4.320 -0.021 0.000 0.205 116 A C 1.694 179.285 177.584 0.012 0.000 1.226 116 A CA 0.968 53.016 52.037 0.018 0.000 0.810 116 A CB -0.178 18.831 19.000 0.014 0.000 0.784 116 A HN 0.364 nan 8.150 nan 0.000 0.486 117 Q N -1.653 118.155 119.800 0.013 0.000 2.157 117 Q HA 0.245 4.573 4.340 -0.021 0.000 0.235 117 Q C 0.213 176.216 176.000 0.006 0.000 0.803 117 Q CA 0.153 55.961 55.803 0.008 0.000 0.967 117 Q CB 0.415 29.157 28.738 0.007 0.000 1.150 117 Q HN 0.585 nan 8.270 nan 0.000 0.482 118 R N 0.524 121.029 120.500 0.008 0.000 2.877 118 R HA -0.129 4.198 4.340 -0.021 0.000 0.275 118 R C -0.923 175.378 176.300 0.001 0.000 0.924 118 R CA 0.414 56.518 56.100 0.006 0.000 0.715 118 R CB -1.518 28.785 30.300 0.004 0.000 1.761 118 R HN 0.120 nan 8.270 nan 0.000 0.498 119 V N 1.241 121.154 119.914 -0.001 0.000 2.509 119 V HA 0.366 4.474 4.120 -0.021 0.000 0.284 119 V C 1.360 177.448 176.094 -0.010 0.000 1.047 119 V CA 0.258 62.553 62.300 -0.007 0.000 0.952 119 V CB 2.018 33.833 31.823 -0.013 0.000 0.988 119 V HN 0.507 nan 8.190 nan 0.000 0.469 120 S N 3.397 119.091 115.700 -0.011 0.000 2.400 120 S HA 0.184 4.641 4.470 -0.021 0.000 0.232 120 S C 0.869 175.459 174.600 -0.017 0.000 1.025 120 S CA 1.437 59.630 58.200 -0.011 0.000 0.993 120 S CB -0.298 62.896 63.200 -0.010 0.000 0.808 120 S HN 1.442 nan 8.310 nan 0.000 0.478 121 G N -0.715 108.070 108.800 -0.025 0.000 2.649 121 G HA2 0.619 4.566 3.960 -0.021 0.000 0.290 121 G HA3 0.619 4.566 3.960 -0.021 0.000 0.290 121 G C -2.032 172.836 174.900 -0.055 0.000 1.426 121 G CA -0.807 44.270 45.100 -0.038 0.000 0.794 121 G HN 0.171 nan 8.290 nan 0.000 0.483 122 L N 0.189 121.362 121.223 -0.084 0.000 2.386 122 L HA 0.602 4.930 4.340 -0.021 0.000 0.271 122 L C -0.668 176.111 176.870 -0.152 0.000 0.993 122 L CA -0.684 54.086 54.840 -0.117 0.000 0.819 122 L CB 2.401 44.371 42.059 -0.148 0.000 1.294 122 L HN 0.345 nan 8.230 nan 0.000 0.414 123 I N 4.527 125.021 120.570 -0.125 0.000 2.382 123 I HA 0.400 4.557 4.170 -0.021 0.000 0.286 123 I C -0.591 175.449 176.117 -0.128 0.000 1.002 123 I CA -0.292 60.935 61.300 -0.122 0.000 1.135 123 I CB 1.467 39.432 38.000 -0.057 0.000 1.288 123 I HN 0.404 nan 8.210 nan 0.000 0.448 124 I N 5.825 126.273 120.570 -0.203 0.000 2.359 124 I HA 0.231 4.389 4.170 -0.021 0.000 0.284 124 I C -0.070 176.070 176.117 0.038 0.000 1.018 124 I CA -0.407 60.806 61.300 -0.144 0.000 1.173 124 I CB 1.190 38.959 38.000 -0.385 0.000 1.326 124 I HN 0.492 nan 8.210 nan 0.000 0.462 125 N N 6.691 125.447 118.700 0.093 0.000 3.194 125 N HA 0.166 4.894 4.740 -0.021 0.000 0.271 125 N C -1.538 174.097 175.510 0.209 0.000 1.308 125 N CA -0.175 52.959 53.050 0.140 0.000 1.042 125 N CB 0.100 38.646 38.487 0.098 0.000 1.310 125 N HN 0.458 nan 8.380 nan 0.000 0.502 126 Y N 1.745 122.116 120.300 0.118 0.000 2.477 126 Y HA 0.544 5.080 4.550 -0.022 0.000 0.347 126 Y C -2.406 173.577 175.900 0.140 0.000 0.981 126 Y CA -2.131 56.039 58.100 0.117 0.000 1.033 126 Y CB 2.132 40.658 38.460 0.110 0.000 1.245 126 Y HN 0.266 nan 8.280 nan 0.000 0.455 127 P HA 0.151 nan 4.420 nan 0.000 0.271 127 P C -1.210 176.184 177.300 0.156 0.000 1.233 127 P CA 0.487 63.584 63.100 -0.005 0.000 0.764 127 P CB 0.903 32.544 31.700 -0.097 0.000 0.825 128 L N 3.539 124.855 121.223 0.154 0.000 2.376 128 L HA 0.296 4.623 4.340 -0.021 0.000 0.275 128 L C 0.499 177.395 176.870 0.043 0.000 0.987 128 L CA -0.916 54.002 54.840 0.131 0.000 0.828 128 L CB 1.626 43.734 42.059 0.082 0.000 1.249 128 L HN 0.226 nan 8.230 nan 0.000 0.409 129 D N 0.862 121.288 120.400 0.043 0.000 2.243 129 D HA -0.094 4.533 4.640 -0.021 0.000 0.237 129 D C 0.655 176.941 176.300 -0.023 0.000 1.364 129 D CA -0.033 53.974 54.000 0.011 0.000 0.927 129 D CB 0.791 41.602 40.800 0.018 0.000 1.216 129 D HN 0.451 nan 8.370 nan 0.000 0.517 130 D N -1.256 119.127 120.400 -0.027 0.000 2.162 130 D HA -0.094 4.533 4.640 -0.021 0.000 0.203 130 D C 1.802 178.068 176.300 -0.056 0.000 0.967 130 D CA 0.776 54.749 54.000 -0.045 0.000 0.840 130 D CB 0.179 40.959 40.800 -0.033 0.000 0.972 130 D HN 0.200 nan 8.370 nan 0.000 0.482 131 Q N 0.657 120.434 119.800 -0.038 0.000 1.990 131 Q HA -0.101 4.226 4.340 -0.021 0.000 0.200 131 Q C 1.660 177.632 176.000 -0.047 0.000 0.980 131 Q CA 1.039 56.821 55.803 -0.036 0.000 0.832 131 Q CB -0.478 28.248 28.738 -0.019 0.000 0.897 131 Q HN 0.364 nan 8.270 nan 0.000 0.427 132 D N 0.873 121.252 120.400 -0.035 0.000 2.190 132 D HA -0.165 4.462 4.640 -0.021 0.000 0.200 132 D C 1.702 177.950 176.300 -0.087 0.000 0.992 132 D CA 1.249 55.230 54.000 -0.032 0.000 0.854 132 D CB -0.252 40.553 40.800 0.008 0.000 0.936 132 D HN 0.238 nan 8.370 nan 0.000 0.462 133 A N 2.066 124.789 122.820 -0.162 0.000 1.863 133 A HA -0.260 4.047 4.320 -0.021 0.000 0.218 133 A C 2.224 179.603 177.584 -0.342 0.000 1.233 133 A CA 2.502 54.310 52.037 -0.382 0.000 0.655 133 A CB -0.895 17.888 19.000 -0.361 0.000 0.839 133 A HN 0.318 nan 8.150 nan 0.000 0.454 134 I N -1.415 119.043 120.570 -0.185 0.000 2.252 134 I HA -0.109 4.048 4.170 -0.021 0.000 0.245 134 I C 2.615 178.710 176.117 -0.037 0.000 1.102 134 I CA 1.766 63.011 61.300 -0.091 0.000 1.385 134 I CB -2.104 35.863 38.000 -0.054 0.000 1.064 134 I HN 0.293 nan 8.210 nan 0.000 0.414 135 A N 0.848 123.645 122.820 -0.038 0.000 2.159 135 A HA -0.109 4.198 4.320 -0.021 0.000 0.222 135 A C 2.472 180.059 177.584 0.005 0.000 1.163 135 A CA 2.270 54.300 52.037 -0.013 0.000 0.664 135 A CB -0.799 18.192 19.000 -0.014 0.000 0.803 135 A HN 0.396 nan 8.150 nan 0.000 0.470 136 V N -1.705 118.219 119.914 0.018 0.000 3.013 136 V HA -0.006 4.101 4.120 -0.021 0.000 0.238 136 V C 2.222 178.421 176.094 0.175 0.000 1.161 136 V CA 0.841 63.195 62.300 0.089 0.000 1.170 136 V CB 0.002 31.915 31.823 0.151 0.000 0.917 136 V HN 0.606 nan 8.190 nan 0.000 0.478 137 E N 0.970 121.309 120.200 0.232 0.000 2.267 137 E HA -0.228 4.109 4.350 -0.021 0.000 0.197 137 E C 2.016 178.691 176.600 0.126 0.000 0.998 137 E CA 1.460 58.026 56.400 0.277 0.000 0.830 137 E CB 0.120 29.977 29.700 0.260 0.000 0.751 137 E HN 0.553 nan 8.360 nan 0.000 0.491 138 A N 1.378 124.244 122.820 0.076 0.000 1.832 138 A HA -0.032 4.276 4.320 -0.021 0.000 0.214 138 A C 2.505 180.117 177.584 0.046 0.000 1.200 138 A CA 1.951 54.018 52.037 0.049 0.000 0.610 138 A CB -1.069 17.951 19.000 0.032 0.000 0.842 138 A HN 0.346 nan 8.150 nan 0.000 0.444 139 A N -0.483 122.359 122.820 0.037 0.000 1.929 139 A HA -0.313 3.995 4.320 -0.021 0.000 0.221 139 A C 2.340 179.933 177.584 0.015 0.000 1.211 139 A CA 2.297 54.345 52.037 0.019 0.000 0.657 139 A CB -1.654 17.318 19.000 -0.046 0.000 0.827 139 A HN 0.732 nan 8.150 nan 0.000 0.462 140 C N -2.104 117.201 119.300 0.007 0.000 2.928 140 C HA 0.134 4.582 4.460 -0.021 0.000 0.291 140 C C 1.436 176.443 174.990 0.028 0.000 1.260 140 C CA 0.461 59.483 59.018 0.006 0.000 1.756 140 C CB -1.776 25.959 27.740 -0.008 0.000 2.125 140 C HN 0.624 nan 8.230 nan 0.000 0.467 141 T N 2.168 116.743 114.554 0.036 0.000 0.588 141 T HA -0.140 4.197 4.350 -0.021 0.000 0.770 141 T C 0.240 174.955 174.700 0.025 0.000 0.992 141 T CA 1.659 63.779 62.100 0.034 0.000 4.052 141 T CB -0.328 68.563 68.868 0.037 0.000 2.288 141 T HN 0.739 nan 8.240 nan 0.000 0.397 142 N N -0.058 118.653 118.700 0.018 0.000 2.467 142 N HA -0.081 4.646 4.740 -0.021 0.000 0.287 142 N C -0.787 174.728 175.510 0.008 0.000 1.498 142 N CA 0.736 53.795 53.050 0.014 0.000 2.918 142 N CB -0.042 38.455 38.487 0.017 0.000 1.743 142 N HN 0.877 nan 8.380 nan 0.000 1.150 143 V N 1.022 120.937 119.914 0.002 0.000 4.181 143 V HA -0.090 4.017 4.120 -0.021 0.000 0.409 143 V C -2.831 173.258 176.094 -0.009 0.000 0.653 143 V CA -0.039 62.259 62.300 -0.004 0.000 1.746 143 V CB -1.152 30.671 31.823 0.001 0.000 2.149 143 V HN 0.195 nan 8.190 nan 0.000 0.486 144 P HA 0.799 nan 4.420 nan 0.000 0.282 144 P C -0.303 176.964 177.300 -0.055 0.000 1.249 144 P CA 0.241 63.328 63.100 -0.022 0.000 0.806 144 P CB 1.713 33.402 31.700 -0.020 0.000 0.984 145 A N 2.002 124.779 122.820 -0.071 0.000 2.566 145 A HA 0.817 5.124 4.320 -0.021 0.000 0.292 145 A C -1.957 175.522 177.584 -0.176 0.000 1.112 145 A CA -0.565 51.366 52.037 -0.177 0.000 0.707 145 A CB 1.298 20.142 19.000 -0.260 0.000 1.302 145 A HN 0.485 nan 8.150 nan 0.000 0.409 146 L N 0.849 121.883 121.223 -0.315 0.000 2.680 146 L HA 0.577 4.904 4.340 -0.021 0.000 0.260 146 L C -1.858 174.878 176.870 -0.223 0.000 0.975 146 L CA -0.100 54.642 54.840 -0.163 0.000 0.920 146 L CB 0.596 42.600 42.059 -0.092 0.000 1.234 146 L HN 0.573 nan 8.230 nan 0.000 0.429 147 F N 4.600 124.557 119.950 0.013 0.000 2.443 147 F HA 0.283 4.794 4.527 -0.026 0.000 0.353 147 F C 1.261 177.076 175.800 0.025 0.000 1.101 147 F CA -0.009 58.008 58.000 0.028 0.000 1.226 147 F CB 0.842 39.863 39.000 0.034 0.000 1.140 147 F HN 0.370 nan 8.300 nan 0.000 0.557 148 L N 1.451 122.789 121.223 0.192 0.000 2.664 148 L HA 0.188 4.515 4.340 -0.021 0.000 0.233 148 L C -0.016 176.950 176.870 0.161 0.000 1.113 148 L CA 0.437 55.356 54.840 0.133 0.000 0.896 148 L CB 0.129 42.253 42.059 0.108 0.000 1.163 148 L HN 0.536 nan 8.230 nan 0.000 0.497 149 D N 0.599 121.120 120.400 0.202 0.000 2.849 149 D HA 0.317 4.944 4.640 -0.021 0.000 0.314 149 D C -0.561 175.829 176.300 0.149 0.000 1.210 149 D CA 0.137 54.238 54.000 0.169 0.000 0.756 149 D CB 0.748 41.635 40.800 0.145 0.000 1.222 149 D HN -0.067 nan 8.370 nan 0.000 0.521 150 V N -1.637 118.351 119.914 0.124 0.000 3.119 150 V HA 0.764 4.871 4.120 -0.021 0.000 0.311 150 V C 0.298 176.443 176.094 0.085 0.000 1.259 150 V CA -0.998 61.344 62.300 0.069 0.000 1.067 150 V CB 1.224 33.047 31.823 -0.001 0.000 1.123 150 V HN 0.197 nan 8.190 nan 0.000 0.463 151 S N 0.184 115.919 115.700 0.059 0.000 2.565 151 S HA 0.187 4.644 4.470 -0.021 0.000 0.276 151 S C 0.420 175.068 174.600 0.079 0.000 1.326 151 S CA 0.243 58.497 58.200 0.090 0.000 1.045 151 S CB 0.704 63.932 63.200 0.047 0.000 0.918 151 S HN 1.036 nan 8.310 nan 0.000 0.505 152 D N 0.828 121.300 120.400 0.120 0.000 2.370 152 D HA -0.023 4.604 4.640 -0.021 0.000 0.256 152 D C 0.760 177.088 176.300 0.047 0.000 1.197 152 D CA 0.343 54.382 54.000 0.066 0.000 0.922 152 D CB -0.209 40.624 40.800 0.056 0.000 0.911 152 D HN 0.589 nan 8.370 nan 0.000 0.517 153 Q N -0.360 119.463 119.800 0.038 0.000 2.217 153 Q HA 0.158 4.485 4.340 -0.021 0.000 0.217 153 Q C -0.557 175.442 176.000 -0.001 0.000 0.844 153 Q CA 0.129 55.943 55.803 0.019 0.000 0.957 153 Q CB 0.784 29.532 28.738 0.016 0.000 1.127 153 Q HN 0.095 nan 8.270 nan 0.000 0.503 154 T N 1.036 115.585 114.554 -0.009 0.000 2.824 154 T HA 0.306 4.644 4.350 -0.021 0.000 0.280 154 T C -2.191 172.495 174.700 -0.023 0.000 0.995 154 T CA -1.527 60.555 62.100 -0.031 0.000 1.009 154 T CB 1.545 70.371 68.868 -0.070 0.000 0.955 154 T HN 0.001 nan 8.240 nan 0.000 0.452 155 P HA 0.025 nan 4.420 nan 0.000 0.250 155 P C 0.382 177.683 177.300 0.001 0.000 1.239 155 P CA 0.101 63.197 63.100 -0.008 0.000 0.756 155 P CB -0.537 31.157 31.700 -0.009 0.000 1.013 156 I N -2.273 118.291 120.570 -0.010 0.000 3.468 156 I HA 0.211 4.368 4.170 -0.021 0.000 0.276 156 I C 0.261 176.427 176.117 0.083 0.000 1.182 156 I CA -1.134 60.189 61.300 0.039 0.000 0.881 156 I CB -0.708 37.277 38.000 -0.024 0.000 1.609 156 I HN -0.264 nan 8.210 nan 0.000 0.780 157 N N 0.709 119.508 118.700 0.164 0.000 2.678 157 N HA 0.350 5.077 4.740 -0.021 0.000 0.231 157 N C -0.964 174.630 175.510 0.139 0.000 1.038 157 N CA -0.383 52.737 53.050 0.118 0.000 0.932 157 N CB 0.574 39.117 38.487 0.094 0.000 1.176 157 N HN 0.553 nan 8.380 nan 0.000 0.511 158 S N 1.515 117.269 115.700 0.091 0.000 2.645 158 S HA 0.502 4.960 4.470 -0.021 0.000 0.266 158 S C 0.206 174.820 174.600 0.024 0.000 1.258 158 S CA -0.337 57.914 58.200 0.085 0.000 0.990 158 S CB 1.128 64.358 63.200 0.049 0.000 0.967 158 S HN 0.343 nan 8.310 nan 0.000 0.556 159 I N 1.999 122.566 120.570 -0.005 0.000 2.590 159 I HA 0.305 4.462 4.170 -0.021 0.000 0.283 159 I C -1.355 174.670 176.117 -0.153 0.000 1.154 159 I CA -0.440 60.801 61.300 -0.099 0.000 1.067 159 I CB 0.871 38.796 38.000 -0.126 0.000 1.243 159 I HN 0.467 nan 8.210 nan 0.000 0.451 160 I N 1.537 121.992 120.570 -0.191 0.000 3.294 160 I HA 0.626 4.784 4.170 -0.021 0.000 0.311 160 I C -0.896 175.010 176.117 -0.352 0.000 1.111 160 I CA -0.945 60.237 61.300 -0.197 0.000 0.976 160 I CB 1.023 39.014 38.000 -0.016 0.000 1.260 160 I HN 0.061 nan 8.210 nan 0.000 0.474 161 F N 0.496 120.389 119.950 -0.096 0.000 2.408 161 F HA 0.426 4.949 4.527 -0.006 0.000 0.344 161 F C 1.136 176.809 175.800 -0.212 0.000 1.112 161 F CA -0.557 57.365 58.000 -0.129 0.000 1.096 161 F CB 1.693 40.625 39.000 -0.114 0.000 1.129 161 F HN 0.472 nan 8.300 nan 0.000 0.486 162 S N 3.010 118.681 115.700 -0.049 0.000 2.858 162 S HA -0.084 4.373 4.470 -0.021 0.000 0.328 162 S C 1.291 175.866 174.600 -0.041 0.000 1.149 162 S CA -0.426 57.681 58.200 -0.156 0.000 1.421 162 S CB -0.881 62.289 63.200 -0.050 0.000 1.461 162 S HN 0.644 nan 8.310 nan 0.000 0.587 163 H N 2.418 121.581 119.070 0.156 0.000 2.421 163 H HA 0.017 4.566 4.556 -0.011 0.000 0.298 163 H C 1.792 177.214 175.328 0.156 0.000 1.087 163 H CA 1.373 57.518 56.048 0.162 0.000 1.330 163 H CB -0.368 29.442 29.762 0.079 0.000 1.388 163 H HN 0.511 nan 8.280 nan 0.000 0.526 164 E N 1.425 121.939 120.200 0.524 0.000 2.026 164 E HA -0.211 4.126 4.350 -0.021 0.000 0.206 164 E C 1.912 178.626 176.600 0.191 0.000 1.028 164 E CA 1.517 58.172 56.400 0.424 0.000 0.845 164 E CB -0.487 29.427 29.700 0.358 0.000 0.772 164 E HN 0.601 nan 8.360 nan 0.000 0.462 165 D N -0.032 120.433 120.400 0.107 0.000 2.116 165 D HA -0.147 4.480 4.640 -0.021 0.000 0.193 165 D C 1.957 178.276 176.300 0.031 0.000 0.998 165 D CA 1.620 55.631 54.000 0.019 0.000 0.836 165 D CB -0.460 40.350 40.800 0.016 0.000 0.951 165 D HN 0.321 nan 8.370 nan 0.000 0.449 166 G N 0.526 109.402 108.800 0.127 0.000 2.453 166 G HA2 -0.282 3.665 3.960 -0.021 0.000 0.215 166 G HA3 -0.282 3.665 3.960 -0.021 0.000 0.215 166 G C 1.741 176.853 174.900 0.354 0.000 1.201 166 G CA 2.245 47.471 45.100 0.211 0.000 0.784 166 G HN 0.409 nan 8.290 nan 0.000 0.545 167 T N -0.937 113.817 114.554 0.334 0.000 2.867 167 T HA -0.068 4.269 4.350 -0.021 0.000 0.268 167 T C 2.221 177.079 174.700 0.265 0.000 1.057 167 T CA 1.439 63.744 62.100 0.341 0.000 1.136 167 T CB -0.158 68.812 68.868 0.170 0.000 0.874 167 T HN 0.384 nan 8.240 nan 0.000 0.466 168 R N 0.870 121.299 120.500 -0.118 0.000 2.070 168 R HA 0.066 4.394 4.340 -0.021 0.000 0.227 168 R C 2.551 178.761 176.300 -0.150 0.000 1.147 168 R CA 1.243 57.035 56.100 -0.513 0.000 0.924 168 R CB -0.746 28.844 30.300 -1.184 0.000 0.827 168 R HN 0.396 nan 8.270 nan 0.000 0.431 169 L N 0.301 121.466 121.223 -0.096 0.000 2.077 169 L HA -0.313 4.014 4.340 -0.021 0.000 0.231 169 L C 2.559 179.467 176.870 0.063 0.000 1.100 169 L CA 1.967 56.802 54.840 -0.009 0.000 0.819 169 L CB -1.084 40.967 42.059 -0.014 0.000 0.913 169 L HN 0.668 nan 8.230 nan 0.000 0.446 170 G N -1.252 107.624 108.800 0.127 0.000 2.418 170 G HA2 -0.187 3.761 3.960 -0.021 0.000 0.217 170 G HA3 -0.187 3.761 3.960 -0.021 0.000 0.217 170 G C 1.514 176.491 174.900 0.128 0.000 1.158 170 G CA 0.957 46.153 45.100 0.161 0.000 0.771 170 G HN 0.250 nan 8.290 nan 0.000 0.545 171 V N 0.578 120.564 119.914 0.121 0.000 2.244 171 V HA -0.154 3.953 4.120 -0.021 0.000 0.244 171 V C 2.549 178.691 176.094 0.080 0.000 1.042 171 V CA 2.318 64.670 62.300 0.086 0.000 1.006 171 V CB -0.670 31.245 31.823 0.154 0.000 0.641 171 V HN 0.425 nan 8.190 nan 0.000 0.446 172 E N -0.243 120.000 120.200 0.072 0.000 2.095 172 E HA -0.351 3.986 4.350 -0.021 0.000 0.212 172 E C 2.112 178.765 176.600 0.088 0.000 1.044 172 E CA 2.439 58.880 56.400 0.067 0.000 0.857 172 E CB -0.408 29.316 29.700 0.040 0.000 0.764 172 E HN 0.792 nan 8.360 nan 0.000 0.462 173 H N -0.181 118.900 119.070 0.018 0.000 2.265 173 H HA -0.129 4.414 4.556 -0.021 0.000 0.295 173 H C 2.066 177.424 175.328 0.050 0.000 1.084 173 H CA 2.217 58.280 56.048 0.025 0.000 1.261 173 H CB -0.466 29.305 29.762 0.014 0.000 1.360 173 H HN 0.172 nan 8.280 nan 0.000 0.487 174 L N -0.420 120.791 121.223 -0.020 0.000 1.997 174 L HA -0.247 4.081 4.340 -0.021 0.000 0.216 174 L C 2.641 179.544 176.870 0.055 0.000 1.074 174 L CA 1.624 56.443 54.840 -0.035 0.000 0.763 174 L CB -0.610 41.408 42.059 -0.069 0.000 0.890 174 L HN 0.273 nan 8.230 nan 0.000 0.434 175 V N -0.009 119.926 119.914 0.034 0.000 2.287 175 V HA -0.312 3.795 4.120 -0.021 0.000 0.248 175 V C 2.639 178.738 176.094 0.008 0.000 1.053 175 V CA 1.947 64.270 62.300 0.038 0.000 1.027 175 V CB -0.906 30.945 31.823 0.046 0.000 0.646 175 V HN 0.530 nan 8.190 nan 0.000 0.447 176 A N -0.978 121.836 122.820 -0.010 0.000 2.121 176 A HA -0.043 4.265 4.320 -0.021 0.000 0.218 176 A C 2.079 179.622 177.584 -0.068 0.000 1.154 176 A CA 1.004 53.025 52.037 -0.027 0.000 0.679 176 A CB -0.325 18.669 19.000 -0.010 0.000 0.795 176 A HN 0.407 nan 8.150 nan 0.000 0.458 177 L N -1.965 119.199 121.223 -0.099 0.000 2.492 177 L HA 0.158 4.486 4.340 -0.021 0.000 0.223 177 L C 1.645 178.395 176.870 -0.199 0.000 1.132 177 L CA 1.889 56.645 54.840 -0.140 0.000 0.850 177 L CB -0.371 41.585 42.059 -0.173 0.000 0.966 177 L HN 0.589 nan 8.230 nan 0.000 0.454 178 G N -2.036 106.657 108.800 -0.177 0.000 2.545 178 G HA2 -0.167 3.780 3.960 -0.021 0.000 0.195 178 G HA3 -0.167 3.780 3.960 -0.021 0.000 0.195 178 G C 0.434 175.207 174.900 -0.211 0.000 1.009 178 G CA -0.356 44.605 45.100 -0.231 0.000 0.703 178 G HN 0.433 nan 8.290 nan 0.000 0.479 179 H N 0.699 119.735 119.070 -0.058 0.000 2.771 179 H HA 0.420 4.963 4.556 -0.021 0.000 0.364 179 H C 0.831 176.136 175.328 -0.037 0.000 1.133 179 H CA 0.895 56.914 56.048 -0.049 0.000 1.423 179 H CB 1.131 30.857 29.762 -0.059 0.000 1.425 179 H HN 0.399 nan 8.280 nan 0.000 0.606 180 Q N 0.082 119.933 119.800 0.084 0.000 2.043 180 Q HA 0.074 4.401 4.340 -0.021 0.000 0.219 180 Q C -0.356 175.663 176.000 0.032 0.000 0.762 180 Q CA 0.054 55.882 55.803 0.042 0.000 0.943 180 Q CB 1.182 29.931 28.738 0.018 0.000 1.194 180 Q HN 0.583 nan 8.270 nan 0.000 0.447 181 Q N 1.254 121.079 119.800 0.042 0.000 2.462 181 Q HA 0.438 4.765 4.340 -0.021 0.000 0.247 181 Q C -0.908 175.089 176.000 -0.005 0.000 1.044 181 Q CA 0.016 55.829 55.803 0.017 0.000 0.803 181 Q CB 1.486 30.235 28.738 0.017 0.000 1.190 181 Q HN 0.205 nan 8.270 nan 0.000 0.507 182 I N 1.193 121.739 120.570 -0.040 0.000 2.509 182 I HA 0.566 4.723 4.170 -0.021 0.000 0.293 182 I C -0.227 175.820 176.117 -0.118 0.000 1.020 182 I CA -0.857 60.382 61.300 -0.102 0.000 1.088 182 I CB 1.983 39.904 38.000 -0.131 0.000 1.267 182 I HN 0.446 nan 8.210 nan 0.000 0.430 183 A N 6.915 129.648 122.820 -0.145 0.000 2.282 183 A HA 0.895 5.202 4.320 -0.021 0.000 0.319 183 A C -0.799 176.644 177.584 -0.233 0.000 1.121 183 A CA -0.506 51.445 52.037 -0.143 0.000 0.836 183 A CB 0.813 19.749 19.000 -0.107 0.000 1.146 183 A HN 0.677 nan 8.150 nan 0.000 0.494 184 L N 1.283 122.385 121.223 -0.201 0.000 2.325 184 L HA 0.429 4.756 4.340 -0.021 0.000 0.281 184 L C -1.020 175.785 176.870 -0.108 0.000 1.004 184 L CA -0.659 54.015 54.840 -0.276 0.000 0.823 184 L CB 1.613 43.561 42.059 -0.185 0.000 1.236 184 L HN 0.554 nan 8.230 nan 0.000 0.415 185 L N 3.676 124.842 121.223 -0.095 0.000 2.262 185 L HA 0.690 5.018 4.340 -0.021 0.000 0.288 185 L C 0.339 177.320 176.870 0.186 0.000 1.035 185 L CA -0.163 54.697 54.840 0.034 0.000 0.820 185 L CB 1.025 43.097 42.059 0.023 0.000 1.204 185 L HN 0.693 nan 8.230 nan 0.000 0.424 186 A N 3.585 126.474 122.820 0.115 0.000 2.313 186 A HA 0.701 5.009 4.320 -0.021 0.000 0.261 186 A C 0.643 178.133 177.584 -0.156 0.000 1.090 186 A CA 0.111 52.176 52.037 0.047 0.000 0.807 186 A CB 0.055 19.040 19.000 -0.025 0.000 1.055 186 A HN 0.856 nan 8.150 nan 0.000 0.492 187 G N -0.399 108.170 108.800 -0.384 0.000 2.563 187 G HA2 0.528 4.475 3.960 -0.021 0.000 0.283 187 G HA3 0.528 4.475 3.960 -0.021 0.000 0.283 187 G C -2.578 171.867 174.900 -0.759 0.000 1.309 187 G CA -1.284 43.214 45.100 -1.003 0.000 1.022 187 G HN 0.600 nan 8.290 nan 0.000 0.501 188 P HA 0.098 nan 4.420 nan 0.000 0.271 188 P C 0.930 178.035 177.300 -0.325 0.000 1.220 188 P CA -0.157 62.644 63.100 -0.499 0.000 0.768 188 P CB 1.215 32.642 31.700 -0.455 0.000 0.848 189 L N 2.341 123.445 121.223 -0.199 0.000 2.549 189 L HA -0.130 4.197 4.340 -0.021 0.000 0.229 189 L C 2.179 178.999 176.870 -0.083 0.000 1.158 189 L CA 1.339 56.102 54.840 -0.128 0.000 0.842 189 L CB -0.593 41.413 42.059 -0.088 0.000 0.952 189 L HN 0.457 nan 8.230 nan 0.000 0.452 190 S N -2.264 113.392 115.700 -0.073 0.000 2.446 190 S HA -0.069 4.388 4.470 -0.021 0.000 0.225 190 S C 1.267 175.861 174.600 -0.010 0.000 1.016 190 S CA 0.039 58.223 58.200 -0.027 0.000 0.943 190 S CB -0.119 63.078 63.200 -0.006 0.000 0.786 190 S HN 0.286 nan 8.310 nan 0.000 0.508 191 S N 2.121 117.814 115.700 -0.012 0.000 2.429 191 S HA 0.192 4.650 4.470 -0.021 0.000 0.292 191 S C 1.138 175.769 174.600 0.052 0.000 1.183 191 S CA -0.091 58.151 58.200 0.071 0.000 1.088 191 S CB 0.749 64.118 63.200 0.282 0.000 1.018 191 S HN 0.468 nan 8.310 nan 0.000 0.511 192 V N 5.200 125.142 119.914 0.047 0.000 2.568 192 V HA -0.083 4.024 4.120 -0.021 0.000 0.253 192 V C 2.111 178.235 176.094 0.050 0.000 1.072 192 V CA 2.638 64.956 62.300 0.029 0.000 1.084 192 V CB -0.952 30.889 31.823 0.031 0.000 0.676 192 V HN 0.902 nan 8.190 nan 0.000 0.469 193 S N -0.370 115.402 115.700 0.120 0.000 2.399 193 S HA -0.022 4.436 4.470 -0.021 0.000 0.231 193 S C 2.096 176.777 174.600 0.135 0.000 1.022 193 S CA 1.418 59.713 58.200 0.158 0.000 0.983 193 S CB -0.426 62.895 63.200 0.202 0.000 0.803 193 S HN 0.949 nan 8.310 nan 0.000 0.480 194 A N 1.400 124.313 122.820 0.155 0.000 1.929 194 A HA 0.012 4.319 4.320 -0.021 0.000 0.216 194 A C 2.165 179.645 177.584 -0.174 0.000 1.176 194 A CA 0.781 52.794 52.037 -0.040 0.000 0.628 194 A CB -0.328 18.502 19.000 -0.283 0.000 0.816 194 A HN 0.395 nan 8.150 nan 0.000 0.444 195 R N -0.539 119.892 120.500 -0.115 0.000 2.062 195 R HA -0.034 4.293 4.340 -0.021 0.000 0.231 195 R C 2.097 178.294 176.300 -0.172 0.000 1.136 195 R CA 1.439 57.465 56.100 -0.123 0.000 0.948 195 R CB -0.704 29.549 30.300 -0.078 0.000 0.845 195 R HN 0.492 nan 8.270 nan 0.000 0.430 196 L N 0.340 121.462 121.223 -0.168 0.000 2.051 196 L HA -0.265 4.062 4.340 -0.021 0.000 0.214 196 L C 2.690 179.348 176.870 -0.353 0.000 1.076 196 L CA 1.626 56.294 54.840 -0.287 0.000 0.758 196 L CB -0.368 41.538 42.059 -0.255 0.000 0.890 196 L HN 0.168 nan 8.230 nan 0.000 0.433 197 R N -0.755 119.515 120.500 -0.383 0.000 2.070 197 R HA -0.184 4.144 4.340 -0.021 0.000 0.233 197 R C 2.152 177.934 176.300 -0.863 0.000 1.137 197 R CA 1.335 57.014 56.100 -0.703 0.000 0.945 197 R CB -0.634 29.065 30.300 -1.002 0.000 0.845 197 R HN 0.114 nan 8.270 nan 0.000 0.430 198 L N 0.808 121.635 121.223 -0.659 0.000 1.997 198 L HA -0.230 4.097 4.340 -0.021 0.000 0.216 198 L C 2.158 179.006 176.870 -0.036 0.000 1.074 198 L CA 2.339 56.985 54.840 -0.323 0.000 0.763 198 L CB -0.981 41.037 42.059 -0.068 0.000 0.890 198 L HN 0.253 nan 8.230 nan 0.000 0.434 199 A N -0.893 121.922 122.820 -0.008 0.000 1.978 199 A HA -0.102 4.205 4.320 -0.021 0.000 0.220 199 A C 2.312 179.920 177.584 0.039 0.000 1.170 199 A CA 1.700 53.773 52.037 0.061 0.000 0.636 199 A CB -1.527 17.440 19.000 -0.054 0.000 0.810 199 A HN 0.591 nan 8.150 nan 0.000 0.448 200 G N -1.131 107.640 108.800 -0.049 0.000 2.453 200 G HA2 -0.196 3.751 3.960 -0.021 0.000 0.215 200 G HA3 -0.196 3.751 3.960 -0.021 0.000 0.215 200 G C 1.339 176.434 174.900 0.324 0.000 1.201 200 G CA 0.945 46.111 45.100 0.110 0.000 0.784 200 G HN 0.538 nan 8.290 nan 0.000 0.545 201 W N 0.893 122.261 121.300 0.114 0.000 2.301 201 W HA -0.106 4.543 4.660 -0.019 0.000 0.325 201 W C 2.425 178.979 176.519 0.059 0.000 1.250 201 W CA 1.184 58.565 57.345 0.060 0.000 1.261 201 W CB -1.602 27.802 29.460 -0.092 0.000 1.157 201 W HN 0.441 nan 8.180 nan 0.000 0.473 202 H N 0.071 119.312 119.070 0.285 0.000 2.261 202 H HA -0.268 4.275 4.556 -0.022 0.000 0.290 202 H C 2.371 177.740 175.328 0.069 0.000 1.081 202 H CA 3.106 59.237 56.048 0.138 0.000 1.196 202 H CB -0.402 29.401 29.762 0.068 0.000 1.350 202 H HN 0.066 nan 8.280 nan 0.000 0.498 203 K N 0.269 120.745 120.400 0.127 0.000 2.044 203 K HA -0.249 4.058 4.320 -0.021 0.000 0.210 203 K C 1.750 178.271 176.600 -0.133 0.000 1.049 203 K CA 2.115 58.353 56.287 -0.081 0.000 0.927 203 K CB -0.549 31.802 32.500 -0.248 0.000 0.713 203 K HN 0.344 nan 8.250 nan 0.000 0.443 204 Y N 1.216 121.592 120.300 0.126 0.000 2.242 204 Y HA -0.110 4.424 4.550 -0.026 0.000 0.291 204 Y C 2.422 178.382 175.900 0.099 0.000 1.137 204 Y CA 0.823 58.990 58.100 0.112 0.000 1.181 204 Y CB -0.309 38.230 38.460 0.131 0.000 0.989 204 Y HN 0.054 nan 8.280 nan 0.000 0.527 205 L N -0.521 120.852 121.223 0.251 0.000 2.042 205 L HA -0.249 4.079 4.340 -0.021 0.000 0.210 205 L C 2.042 178.982 176.870 0.118 0.000 1.076 205 L CA 2.127 57.059 54.840 0.154 0.000 0.749 205 L CB -0.955 41.177 42.059 0.122 0.000 0.893 205 L HN 0.265 nan 8.230 nan 0.000 0.432 206 T N -0.664 113.958 114.554 0.114 0.000 2.746 206 T HA -0.173 4.164 4.350 -0.021 0.000 0.267 206 T C 1.917 176.651 174.700 0.058 0.000 1.039 206 T CA 0.953 63.098 62.100 0.075 0.000 1.142 206 T CB -0.091 68.812 68.868 0.058 0.000 0.866 206 T HN 0.299 nan 8.240 nan 0.000 0.444 207 R N 1.204 121.741 120.500 0.062 0.000 2.193 207 R HA 0.035 4.362 4.340 -0.021 0.000 0.229 207 R C 1.609 177.952 176.300 0.072 0.000 1.110 207 R CA 0.862 56.997 56.100 0.058 0.000 0.988 207 R CB -0.127 30.220 30.300 0.079 0.000 0.871 207 R HN 0.466 nan 8.270 nan 0.000 0.458 208 N N 0.896 119.647 118.700 0.084 0.000 2.322 208 N HA -0.025 4.703 4.740 -0.021 0.000 0.194 208 N C -0.440 175.099 175.510 0.050 0.000 1.126 208 N CA 0.152 53.243 53.050 0.069 0.000 0.845 208 N CB 0.569 39.102 38.487 0.076 0.000 0.976 208 N HN 0.187 nan 8.380 nan 0.000 0.475 209 Q N 0.264 120.092 119.800 0.047 0.000 2.479 209 Q HA -0.121 4.206 4.340 -0.021 0.000 0.282 209 Q C -1.008 175.014 176.000 0.036 0.000 1.279 209 Q CA 0.627 56.451 55.803 0.036 0.000 0.815 209 Q CB -1.121 27.633 28.738 0.027 0.000 1.204 209 Q HN 0.293 nan 8.270 nan 0.000 0.444 210 I N 0.693 121.291 120.570 0.046 0.000 2.509 210 I HA 0.382 4.539 4.170 -0.021 0.000 0.293 210 I C 0.363 176.510 176.117 0.050 0.000 1.020 210 I CA -0.325 61.000 61.300 0.043 0.000 1.088 210 I CB 1.827 39.852 38.000 0.043 0.000 1.267 210 I HN 0.131 nan 8.210 nan 0.000 0.430 211 Q N 5.546 125.370 119.800 0.039 0.000 2.309 211 Q HA 0.518 4.845 4.340 -0.021 0.000 0.264 211 Q C -2.357 173.658 176.000 0.026 0.000 1.008 211 Q CA -1.624 54.207 55.803 0.046 0.000 0.853 211 Q CB 2.683 31.444 28.738 0.039 0.000 1.314 211 Q HN 0.335 nan 8.270 nan 0.000 0.448 212 P HA 0.113 nan 4.420 nan 0.000 0.274 212 P C 0.118 177.413 177.300 -0.007 0.000 1.237 212 P CA -0.041 63.050 63.100 -0.016 0.000 0.793 212 P CB 0.731 32.411 31.700 -0.034 0.000 0.977 213 I N -0.607 119.949 120.570 -0.023 0.000 2.277 213 I HA 0.072 4.229 4.170 -0.021 0.000 0.243 213 I C 1.095 177.204 176.117 -0.014 0.000 1.094 213 I CA 1.011 62.302 61.300 -0.015 0.000 1.393 213 I CB -0.555 37.432 38.000 -0.020 0.000 1.078 213 I HN 0.246 nan 8.210 nan 0.000 0.417 214 A N 0.623 123.427 122.820 -0.027 0.000 2.469 214 A HA 0.708 5.016 4.320 -0.021 0.000 0.299 214 A C -0.930 176.639 177.584 -0.026 0.000 1.098 214 A CA -0.347 51.677 52.037 -0.022 0.000 0.737 214 A CB 1.954 20.936 19.000 -0.031 0.000 1.312 214 A HN 0.228 nan 8.150 nan 0.000 0.414 215 E N 0.485 120.680 120.200 -0.008 0.000 2.260 215 E HA 0.522 4.859 4.350 -0.021 0.000 0.266 215 E C -1.034 175.568 176.600 0.002 0.000 0.887 215 E CA -0.387 56.016 56.400 0.005 0.000 0.777 215 E CB 1.333 31.064 29.700 0.051 0.000 1.205 215 E HN 0.625 nan 8.360 nan 0.000 0.414 216 R N 2.404 122.901 120.500 -0.005 0.000 2.854 216 R HA 0.333 4.660 4.340 -0.021 0.000 0.271 216 R C 0.193 176.482 176.300 -0.018 0.000 0.994 216 R CA -0.706 55.385 56.100 -0.015 0.000 0.945 216 R CB 2.034 32.318 30.300 -0.027 0.000 1.194 216 R HN 0.544 nan 8.270 nan 0.000 0.476 217 E N 0.373 120.550 120.200 -0.037 0.000 3.400 217 E HA 0.347 4.685 4.350 -0.021 0.000 0.525 217 E C -0.057 176.488 176.600 -0.093 0.000 0.243 217 E CA 0.391 56.749 56.400 -0.070 0.000 3.036 217 E CB 0.249 29.904 29.700 -0.075 0.000 2.308 217 E HN 0.727 nan 8.360 nan 0.000 0.376 218 G N 0.879 109.613 108.800 -0.110 0.000 2.484 218 G HA2 -0.102 3.845 3.960 -0.021 0.000 0.685 218 G HA3 -0.102 3.845 3.960 -0.021 0.000 0.685 218 G C -0.866 173.911 174.900 -0.204 0.000 1.294 218 G CA 0.011 45.043 45.100 -0.114 0.000 0.879 218 G HN 0.548 nan 8.290 nan 0.000 0.646 219 D N -1.468 118.851 120.400 -0.134 0.000 2.501 219 D HA 0.228 4.856 4.640 -0.021 0.000 0.224 219 D C 1.187 177.472 176.300 -0.024 0.000 1.202 219 D CA 0.280 54.197 54.000 -0.139 0.000 0.829 219 D CB -0.659 40.126 40.800 -0.026 0.000 1.023 219 D HN 0.991 nan 8.370 nan 0.000 0.499 220 W N 0.223 121.529 121.300 0.010 0.000 1.133 220 W HA -0.320 4.327 4.660 -0.022 0.000 0.228 220 W C 0.718 177.236 176.519 -0.001 0.000 0.949 220 W CA 0.643 57.993 57.345 0.007 0.000 0.374 220 W CB -1.878 27.574 29.460 -0.014 0.000 1.948 220 W HN 0.214 nan 8.180 nan 0.000 1.281 221 S N 1.023 116.846 115.700 0.205 0.000 2.592 221 S HA 0.693 5.151 4.470 -0.021 0.000 0.271 221 S C 1.147 175.813 174.600 0.110 0.000 1.326 221 S CA -0.122 58.148 58.200 0.118 0.000 1.024 221 S CB 1.839 65.088 63.200 0.081 0.000 0.921 221 S HN 0.655 nan 8.310 nan 0.000 0.527 222 A N 2.755 125.625 122.820 0.084 0.000 1.873 222 A HA -0.177 4.130 4.320 -0.021 0.000 0.218 222 A C 2.123 179.772 177.584 0.109 0.000 1.193 222 A CA 2.258 54.350 52.037 0.092 0.000 0.629 222 A CB -1.099 17.933 19.000 0.054 0.000 0.826 222 A HN 0.986 nan 8.150 nan 0.000 0.447 223 M N 1.119 120.774 119.600 0.091 0.000 2.202 223 M HA -0.141 4.326 4.480 -0.021 0.000 0.262 223 M C 2.185 178.593 176.300 0.180 0.000 1.063 223 M CA 2.347 57.724 55.300 0.129 0.000 1.097 223 M CB -0.671 31.983 32.600 0.089 0.000 1.382 223 M HN 0.603 nan 8.290 nan 0.000 0.413 224 S N -1.175 114.598 115.700 0.122 0.000 2.362 224 S HA 0.056 4.513 4.470 -0.021 0.000 0.221 224 S C 2.260 176.915 174.600 0.091 0.000 1.032 224 S CA 0.809 59.061 58.200 0.087 0.000 0.973 224 S CB -1.741 61.489 63.200 0.049 0.000 0.849 224 S HN 0.540 nan 8.310 nan 0.000 0.465 225 G N 0.846 109.716 108.800 0.117 0.000 2.550 225 G HA2 -0.253 3.695 3.960 -0.021 0.000 0.222 225 G HA3 -0.253 3.695 3.960 -0.021 0.000 0.222 225 G C 1.188 176.180 174.900 0.152 0.000 1.113 225 G CA 1.220 46.395 45.100 0.125 0.000 0.748 225 G HN 0.549 nan 8.290 nan 0.000 0.585 226 F N 0.666 120.630 119.950 0.024 0.000 2.123 226 F HA 0.107 4.621 4.527 -0.022 0.000 0.289 226 F C 2.791 178.597 175.800 0.010 0.000 1.099 226 F CA 1.345 59.354 58.000 0.016 0.000 1.234 226 F CB -0.277 38.730 39.000 0.012 0.000 1.034 226 F HN 0.021 nan 8.300 nan 0.000 0.479 227 Q N 0.507 120.300 119.800 -0.011 0.000 2.268 227 Q HA -0.224 4.103 4.340 -0.021 0.000 0.210 227 Q C 1.998 177.897 176.000 -0.169 0.000 0.988 227 Q CA 1.611 57.337 55.803 -0.129 0.000 0.883 227 Q CB -0.438 28.307 28.738 0.013 0.000 0.911 227 Q HN 0.604 nan 8.270 nan 0.000 0.430 228 Q N -1.390 118.343 119.800 -0.111 0.000 2.387 228 Q HA 0.051 4.378 4.340 -0.021 0.000 0.212 228 Q C 1.967 177.908 176.000 -0.098 0.000 0.925 228 Q CA 0.881 56.633 55.803 -0.084 0.000 0.901 228 Q CB 0.267 28.980 28.738 -0.041 0.000 1.020 228 Q HN 0.346 nan 8.270 nan 0.000 0.545 229 T N 1.664 116.161 114.554 -0.095 0.000 2.803 229 T HA -0.127 4.210 4.350 -0.021 0.000 0.269 229 T C 1.862 176.477 174.700 -0.142 0.000 1.052 229 T CA 1.044 63.090 62.100 -0.089 0.000 1.136 229 T CB -0.007 68.836 68.868 -0.043 0.000 0.864 229 T HN 0.112 nan 8.240 nan 0.000 0.467 230 M N 0.691 120.138 119.600 -0.255 0.000 2.081 230 M HA 0.024 4.491 4.480 -0.021 0.000 0.261 230 M C 2.498 178.694 176.300 -0.173 0.000 1.075 230 M CA 1.270 56.402 55.300 -0.280 0.000 1.133 230 M CB -1.226 31.072 32.600 -0.503 0.000 1.330 230 M HN 0.079 nan 8.290 nan 0.000 0.414 231 Q N 0.436 120.142 119.800 -0.157 0.000 2.112 231 Q HA -0.194 4.133 4.340 -0.021 0.000 0.206 231 Q C 1.938 177.893 176.000 -0.075 0.000 0.987 231 Q CA 1.689 57.432 55.803 -0.099 0.000 0.858 231 Q CB -0.616 28.074 28.738 -0.080 0.000 0.905 231 Q HN 0.551 nan 8.270 nan 0.000 0.420 232 M N -0.529 119.026 119.600 -0.075 0.000 2.315 232 M HA -0.240 4.227 4.480 -0.021 0.000 0.264 232 M C 2.086 178.353 176.300 -0.055 0.000 1.075 232 M CA 1.694 56.959 55.300 -0.058 0.000 1.093 232 M CB -0.428 32.139 32.600 -0.055 0.000 1.251 232 M HN 0.248 nan 8.290 nan 0.000 0.449 233 L N 0.506 121.693 121.223 -0.061 0.000 2.010 233 L HA -0.340 3.988 4.340 -0.021 0.000 0.219 233 L C 2.068 178.911 176.870 -0.044 0.000 1.077 233 L CA 2.256 57.067 54.840 -0.049 0.000 0.773 233 L CB -1.197 40.832 42.059 -0.050 0.000 0.892 233 L HN 0.546 nan 8.230 nan 0.000 0.436 234 N N -0.836 117.831 118.700 -0.055 0.000 2.503 234 N HA -0.211 4.517 4.740 -0.021 0.000 0.189 234 N C 1.562 177.051 175.510 -0.034 0.000 1.048 234 N CA 0.747 53.770 53.050 -0.045 0.000 0.905 234 N CB 0.046 38.500 38.487 -0.054 0.000 0.951 234 N HN 0.466 nan 8.380 nan 0.000 0.446 235 E N -0.790 119.390 120.200 -0.034 0.000 2.170 235 E HA 0.026 4.364 4.350 -0.021 0.000 0.191 235 E C 0.934 177.521 176.600 -0.021 0.000 0.981 235 E CA 0.581 56.965 56.400 -0.026 0.000 0.830 235 E CB 0.331 30.015 29.700 -0.027 0.000 0.775 235 E HN 0.393 nan 8.360 nan 0.000 0.470 236 G N 1.285 110.072 108.800 -0.022 0.000 2.186 236 G HA2 -0.119 3.828 3.960 -0.021 0.000 0.130 236 G HA3 -0.119 3.828 3.960 -0.021 0.000 0.130 236 G C -0.257 174.633 174.900 -0.016 0.000 1.031 236 G CA -0.560 44.530 45.100 -0.017 0.000 0.697 236 G HN 0.038 nan 8.290 nan 0.000 0.494 237 I N 1.401 121.958 120.570 -0.021 0.000 2.371 237 I HA 0.422 4.579 4.170 -0.021 0.000 0.282 237 I C 0.156 176.260 176.117 -0.022 0.000 1.031 237 I CA -1.205 60.082 61.300 -0.020 0.000 1.180 237 I CB 1.249 39.234 38.000 -0.025 0.000 1.336 237 I HN -0.090 nan 8.210 nan 0.000 0.467 238 V N 8.900 128.805 119.914 -0.015 0.000 2.293 238 V HA 0.356 4.463 4.120 -0.021 0.000 0.275 238 V C -2.057 174.031 176.094 -0.010 0.000 1.021 238 V CA -1.349 60.944 62.300 -0.013 0.000 0.815 238 V CB 1.416 33.236 31.823 -0.006 0.000 1.025 238 V HN 0.544 nan 8.190 nan 0.000 0.448 239 P HA 0.286 nan 4.420 nan 0.000 0.276 239 P C 0.987 178.287 177.300 0.000 0.000 1.244 239 P CA -0.332 62.757 63.100 -0.018 0.000 0.801 239 P CB 0.704 32.374 31.700 -0.049 0.000 1.006 240 T N -2.505 112.069 114.554 0.033 0.000 3.065 240 T HA 0.483 4.820 4.350 -0.021 0.000 0.252 240 T C 0.420 175.133 174.700 0.022 0.000 1.099 240 T CA 0.206 62.367 62.100 0.101 0.000 1.063 240 T CB -0.177 68.842 68.868 0.252 0.000 0.948 240 T HN 0.565 nan 8.240 nan 0.000 0.506 241 A N 1.130 123.868 122.820 -0.135 0.000 2.547 241 A HA 0.630 4.937 4.320 -0.021 0.000 0.298 241 A C -0.874 176.569 177.584 -0.236 0.000 1.062 241 A CA -0.962 50.892 52.037 -0.305 0.000 0.748 241 A CB 0.970 19.475 19.000 -0.824 0.000 1.288 241 A HN 0.289 nan 8.150 nan 0.000 0.396 242 M N 2.683 122.170 119.600 -0.190 0.000 2.363 242 M HA 0.480 4.948 4.480 -0.021 0.000 0.343 242 M C -0.829 175.319 176.300 -0.255 0.000 1.165 242 M CA -0.384 54.801 55.300 -0.191 0.000 1.046 242 M CB 1.510 34.038 32.600 -0.120 0.000 1.648 242 M HN 0.606 nan 8.290 nan 0.000 0.452 243 L N 3.110 124.087 121.223 -0.409 0.000 2.272 243 L HA 0.555 4.882 4.340 -0.021 0.000 0.289 243 L C -0.891 175.652 176.870 -0.546 0.000 1.032 243 L CA -0.751 53.707 54.840 -0.637 0.000 0.810 243 L CB 1.465 42.737 42.059 -1.311 0.000 1.205 243 L HN 0.420 nan 8.230 nan 0.000 0.422 244 V N 2.947 122.771 119.914 -0.149 0.000 2.540 244 V HA 0.332 4.439 4.120 -0.021 0.000 0.302 244 V C 0.870 177.206 176.094 0.404 0.000 1.035 244 V CA -0.309 62.059 62.300 0.113 0.000 0.873 244 V CB 1.576 33.458 31.823 0.099 0.000 0.992 244 V HN 0.939 nan 8.190 nan 0.000 0.428 245 A N 4.558 127.670 122.820 0.487 0.000 1.884 245 A HA -0.123 4.184 4.320 -0.021 0.000 0.219 245 A C 0.960 178.833 177.584 0.483 0.000 1.197 245 A CA 2.544 54.852 52.037 0.451 0.000 0.637 245 A CB -0.417 18.739 19.000 0.260 0.000 0.827 245 A HN 1.027 nan 8.150 nan 0.000 0.450 246 N N -2.747 116.229 118.700 0.461 0.000 2.902 246 N HA 0.272 4.999 4.740 -0.021 0.000 0.268 246 N C -0.796 174.880 175.510 0.277 0.000 1.450 246 N CA -0.126 53.149 53.050 0.375 0.000 0.819 246 N CB 0.236 38.914 38.487 0.318 0.000 1.540 246 N HN -0.079 nan 8.380 nan 0.000 0.545 247 D N -0.163 120.360 120.400 0.206 0.000 2.162 247 D HA -0.050 4.578 4.640 -0.021 0.000 0.203 247 D C 1.396 177.869 176.300 0.288 0.000 0.967 247 D CA 1.169 55.276 54.000 0.178 0.000 0.840 247 D CB -0.053 40.772 40.800 0.041 0.000 0.972 247 D HN 0.590 nan 8.370 nan 0.000 0.482 248 Q N -0.272 119.676 119.800 0.246 0.000 2.152 248 Q HA -0.174 4.154 4.340 -0.021 0.000 0.206 248 Q C 2.092 178.217 176.000 0.208 0.000 0.985 248 Q CA 1.180 57.111 55.803 0.214 0.000 0.863 248 Q CB -0.095 28.673 28.738 0.050 0.000 0.904 248 Q HN 0.286 nan 8.270 nan 0.000 0.422 249 M N -0.826 118.910 119.600 0.226 0.000 2.123 249 M HA -0.083 4.384 4.480 -0.021 0.000 0.263 249 M C 2.048 178.468 176.300 0.200 0.000 1.069 249 M CA 1.360 56.783 55.300 0.204 0.000 1.133 249 M CB -0.024 32.708 32.600 0.219 0.000 1.356 249 M HN 0.210 nan 8.290 nan 0.000 0.415 250 A N 0.244 123.197 122.820 0.222 0.000 2.024 250 A HA -0.180 4.127 4.320 -0.021 0.000 0.220 250 A C 1.933 179.666 177.584 0.247 0.000 1.164 250 A CA 1.352 53.511 52.037 0.202 0.000 0.643 250 A CB -0.929 18.176 19.000 0.175 0.000 0.806 250 A HN 0.538 nan 8.150 nan 0.000 0.451 251 L N 0.162 121.575 121.223 0.318 0.000 1.948 251 L HA -0.036 4.292 4.340 -0.021 0.000 0.212 251 L C 2.432 179.382 176.870 0.134 0.000 1.074 251 L CA 2.630 57.603 54.840 0.222 0.000 0.753 251 L CB -1.504 40.582 42.059 0.045 0.000 0.888 251 L HN 0.283 nan 8.230 nan 0.000 0.432 252 G N -1.207 107.675 108.800 0.136 0.000 2.485 252 G HA2 -0.262 3.686 3.960 -0.021 0.000 0.221 252 G HA3 -0.262 3.686 3.960 -0.021 0.000 0.221 252 G C 1.547 176.591 174.900 0.240 0.000 1.115 252 G CA 1.124 46.343 45.100 0.197 0.000 0.751 252 G HN 0.754 nan 8.290 nan 0.000 0.567 253 A N 0.761 123.683 122.820 0.171 0.000 1.858 253 A HA 0.008 4.316 4.320 -0.021 0.000 0.216 253 A C 2.461 180.120 177.584 0.125 0.000 1.190 253 A CA 1.865 53.977 52.037 0.125 0.000 0.617 253 A CB -0.376 18.687 19.000 0.104 0.000 0.827 253 A HN 0.377 nan 8.150 nan 0.000 0.443 254 M N -1.379 118.301 119.600 0.133 0.000 2.159 254 M HA -0.107 4.361 4.480 -0.021 0.000 0.263 254 M C 2.379 178.747 176.300 0.113 0.000 1.063 254 M CA 1.559 56.928 55.300 0.115 0.000 1.110 254 M CB -0.261 32.419 32.600 0.133 0.000 1.374 254 M HN 0.410 nan 8.290 nan 0.000 0.411 255 R N 0.620 121.198 120.500 0.130 0.000 2.148 255 R HA -0.066 4.261 4.340 -0.021 0.000 0.227 255 R C 1.954 178.401 176.300 0.245 0.000 1.103 255 R CA 1.386 57.562 56.100 0.127 0.000 0.983 255 R CB -0.132 30.191 30.300 0.038 0.000 0.874 255 R HN 0.368 nan 8.270 nan 0.000 0.451 256 A N 1.912 124.924 122.820 0.320 0.000 1.855 256 A HA -0.095 4.212 4.320 -0.021 0.000 0.215 256 A C 2.137 179.792 177.584 0.117 0.000 1.191 256 A CA 1.144 53.332 52.037 0.252 0.000 0.613 256 A CB -0.421 18.610 19.000 0.050 0.000 0.829 256 A HN 0.244 nan 8.150 nan 0.000 0.442 257 I N 0.169 120.788 120.570 0.082 0.000 2.074 257 I HA -0.308 3.850 4.170 -0.021 0.000 0.238 257 I C 2.513 178.667 176.117 0.061 0.000 1.037 257 I CA 2.387 63.719 61.300 0.053 0.000 1.301 257 I CB -2.283 35.747 38.000 0.049 0.000 1.016 257 I HN 0.264 nan 8.210 nan 0.000 0.400 258 T N 0.964 115.562 114.554 0.073 0.000 2.592 258 T HA -0.263 4.074 4.350 -0.021 0.000 0.267 258 T C 1.817 176.555 174.700 0.064 0.000 1.060 258 T CA 2.263 64.400 62.100 0.062 0.000 1.167 258 T CB -0.468 68.436 68.868 0.060 0.000 0.863 258 T HN 0.465 nan 8.240 nan 0.000 0.431 259 E N 1.033 121.289 120.200 0.094 0.000 2.106 259 E HA -0.060 4.277 4.350 -0.021 0.000 0.192 259 E C 2.263 178.905 176.600 0.071 0.000 0.984 259 E CA 1.241 57.698 56.400 0.094 0.000 0.806 259 E CB -0.124 29.667 29.700 0.152 0.000 0.750 259 E HN 0.552 nan 8.360 nan 0.000 0.458 260 S N -0.552 115.185 115.700 0.061 0.000 2.786 260 S HA 0.196 4.653 4.470 -0.021 0.000 0.223 260 S C 1.354 175.969 174.600 0.025 0.000 0.956 260 S CA 0.280 58.499 58.200 0.032 0.000 0.961 260 S CB 0.390 63.596 63.200 0.011 0.000 0.784 260 S HN 0.424 nan 8.310 nan 0.000 0.519 261 G N 0.245 109.063 108.800 0.031 0.000 2.201 261 G HA2 -0.186 3.761 3.960 -0.021 0.000 0.212 261 G HA3 -0.186 3.761 3.960 -0.021 0.000 0.212 261 G C -0.126 174.788 174.900 0.024 0.000 0.994 261 G CA -0.175 44.940 45.100 0.025 0.000 0.644 261 G HN 0.490 nan 8.290 nan 0.000 0.508 262 L N 0.590 121.829 121.223 0.027 0.000 2.375 262 L HA 0.682 5.009 4.340 -0.021 0.000 0.268 262 L C 0.955 177.842 176.870 0.029 0.000 1.058 262 L CA -1.177 53.678 54.840 0.025 0.000 0.803 262 L CB 1.011 43.083 42.059 0.022 0.000 1.212 262 L HN 0.027 nan 8.230 nan 0.000 0.451 263 R N 0.726 121.242 120.500 0.028 0.000 2.340 263 R HA 0.374 4.702 4.340 -0.021 0.000 0.300 263 R C -0.817 175.504 176.300 0.035 0.000 1.069 263 R CA -0.650 55.468 56.100 0.031 0.000 0.984 263 R CB 1.022 31.338 30.300 0.027 0.000 1.003 263 R HN 0.305 nan 8.270 nan 0.000 0.459 264 V N 2.934 122.872 119.914 0.040 0.000 2.811 264 V HA 0.200 4.307 4.120 -0.021 0.000 0.302 264 V C 1.572 177.692 176.094 0.044 0.000 1.063 264 V CA 1.006 63.333 62.300 0.045 0.000 1.088 264 V CB 0.753 32.609 31.823 0.056 0.000 0.982 264 V HN 1.121 nan 8.190 nan 0.000 0.485 265 G N 3.845 112.671 108.800 0.043 0.000 5.306 265 G HA2 -0.303 3.644 3.960 -0.021 0.000 0.318 265 G HA3 -0.303 3.644 3.960 -0.021 0.000 0.318 265 G C 1.253 176.188 174.900 0.058 0.000 1.413 265 G CA 0.734 45.863 45.100 0.049 0.000 0.981 265 G HN 1.555 nan 8.290 nan 0.000 0.788 266 A N -0.265 122.584 122.820 0.049 0.000 1.997 266 A HA 0.029 4.336 4.320 -0.021 0.000 0.221 266 A C 1.919 179.531 177.584 0.046 0.000 1.172 266 A CA 2.941 55.005 52.037 0.045 0.000 0.645 266 A CB -0.422 18.597 19.000 0.032 0.000 0.813 266 A HN 0.612 nan 8.150 nan 0.000 0.454 267 D N -2.000 118.426 120.400 0.044 0.000 2.514 267 D HA 0.284 4.911 4.640 -0.021 0.000 0.249 267 D C 0.210 176.537 176.300 0.045 0.000 1.036 267 D CA 0.451 54.474 54.000 0.039 0.000 0.911 267 D CB 0.429 41.246 40.800 0.028 0.000 1.145 267 D HN 0.382 nan 8.370 nan 0.000 0.495 268 I N 1.441 122.032 120.570 0.036 0.000 2.503 268 I HA 0.171 4.329 4.170 -0.021 0.000 0.282 268 I C -0.727 175.391 176.117 0.002 0.000 1.059 268 I CA -0.543 60.766 61.300 0.014 0.000 1.081 268 I CB 1.959 39.960 38.000 0.001 0.000 1.210 268 I HN -0.237 nan 8.210 nan 0.000 0.450 269 S N 5.180 120.862 115.700 -0.029 0.000 2.562 269 S HA 0.648 5.105 4.470 -0.021 0.000 0.275 269 S C -0.189 174.360 174.600 -0.084 0.000 1.281 269 S CA -0.758 57.417 58.200 -0.042 0.000 1.045 269 S CB 2.161 65.338 63.200 -0.039 0.000 0.962 269 S HN 0.302 nan 8.310 nan 0.000 0.503 270 V N 2.663 122.558 119.914 -0.032 0.000 2.495 270 V HA 0.460 4.567 4.120 -0.021 0.000 0.298 270 V C -0.517 175.569 176.094 -0.013 0.000 1.031 270 V CA -0.721 61.562 62.300 -0.029 0.000 0.871 270 V CB 1.777 33.610 31.823 0.018 0.000 0.988 270 V HN 0.789 nan 8.190 nan 0.000 0.432 271 V N 4.057 123.955 119.914 -0.025 0.000 2.378 271 V HA 0.645 4.753 4.120 -0.021 0.000 0.288 271 V C 0.848 176.984 176.094 0.070 0.000 1.016 271 V CA -0.221 62.088 62.300 0.016 0.000 0.840 271 V CB 1.254 33.090 31.823 0.022 0.000 0.994 271 V HN 0.961 nan 8.190 nan 0.000 0.431 272 G N 2.541 111.387 108.800 0.077 0.000 2.525 272 G HA2 0.338 4.285 3.960 -0.021 0.000 0.276 272 G HA3 0.338 4.285 3.960 -0.021 0.000 0.276 272 G C -1.251 173.808 174.900 0.264 0.000 1.388 272 G CA -0.060 45.121 45.100 0.135 0.000 1.050 272 G HN 0.659 nan 8.290 nan 0.000 0.520 273 Y N -0.373 119.987 120.300 0.100 0.000 2.301 273 Y HA 0.362 4.897 4.550 -0.024 0.000 0.334 273 Y C -0.264 175.663 175.900 0.045 0.000 1.158 273 Y CA -0.434 57.721 58.100 0.091 0.000 1.266 273 Y CB 1.319 39.888 38.460 0.182 0.000 1.153 273 Y HN 0.652 nan 8.280 nan 0.000 0.453 274 D N 1.649 121.997 120.400 -0.087 0.000 2.531 274 D HA -0.115 4.513 4.640 -0.021 0.000 0.736 274 D C -0.462 175.851 176.300 0.023 0.000 0.322 274 D CA 1.069 55.063 54.000 -0.010 0.000 1.172 274 D CB -0.557 40.348 40.800 0.175 0.000 1.504 274 D HN 0.568 nan 8.370 nan 0.000 0.340 275 D N 1.531 121.927 120.400 -0.006 0.000 2.904 275 D HA -0.139 4.488 4.640 -0.021 0.000 0.231 275 D C -0.495 175.867 176.300 0.103 0.000 1.185 275 D CA 1.264 55.262 54.000 -0.004 0.000 0.783 275 D CB -0.598 40.176 40.800 -0.043 0.000 0.961 275 D HN 0.275 nan 8.370 nan 0.000 0.409 276 T N -0.168 114.419 114.554 0.055 0.000 2.900 276 T HA 0.173 4.510 4.350 -0.021 0.000 0.307 276 T C 1.338 176.022 174.700 -0.026 0.000 1.065 276 T CA -0.460 61.627 62.100 -0.023 0.000 1.105 276 T CB 1.457 70.326 68.868 0.002 0.000 0.979 276 T HN 0.181 nan 8.240 nan 0.000 0.544 277 E N 0.905 121.073 120.200 -0.053 0.000 2.086 277 E HA -0.212 4.125 4.350 -0.021 0.000 0.205 277 E C 1.702 178.297 176.600 -0.008 0.000 1.027 277 E CA 1.689 58.068 56.400 -0.037 0.000 0.830 277 E CB -0.574 29.090 29.700 -0.061 0.000 0.751 277 E HN 0.783 nan 8.360 nan 0.000 0.456 278 D N -0.962 119.450 120.400 0.021 0.000 2.239 278 D HA -0.122 4.505 4.640 -0.021 0.000 0.202 278 D C 1.855 178.297 176.300 0.237 0.000 0.993 278 D CA 1.137 55.222 54.000 0.143 0.000 0.874 278 D CB -0.252 40.685 40.800 0.229 0.000 0.922 278 D HN 0.082 nan 8.370 nan 0.000 0.464 279 S N -0.808 114.875 115.700 -0.029 0.000 2.382 279 S HA -0.159 4.298 4.470 -0.021 0.000 0.228 279 S C 2.002 176.446 174.600 -0.259 0.000 1.027 279 S CA 1.158 59.061 58.200 -0.494 0.000 0.991 279 S CB -0.284 62.651 63.200 -0.443 0.000 0.823 279 S HN 0.454 nan 8.310 nan 0.000 0.469 280 S N -0.065 115.588 115.700 -0.078 0.000 2.469 280 S HA -0.066 4.391 4.470 -0.021 0.000 0.238 280 S C 1.389 176.015 174.600 0.043 0.000 0.998 280 S CA 0.821 59.005 58.200 -0.027 0.000 0.957 280 S CB -0.661 62.529 63.200 -0.016 0.000 0.764 280 S HN 0.550 nan 8.310 nan 0.000 0.514 281 C N 1.342 120.716 119.300 0.124 0.000 2.778 281 C HA 0.498 4.945 4.460 -0.021 0.000 0.294 281 C C -0.004 175.151 174.990 0.276 0.000 1.331 281 C CA -1.331 57.781 59.018 0.157 0.000 1.741 281 C CB -1.908 25.895 27.740 0.105 0.000 2.106 281 C HN 0.482 nan 8.230 nan 0.000 0.603 282 Y N 0.944 121.250 120.300 0.010 0.000 2.335 282 Y HA 0.288 4.826 4.550 -0.020 0.000 0.348 282 Y C 0.712 176.620 175.900 0.013 0.000 1.280 282 Y CA -0.623 57.486 58.100 0.015 0.000 1.504 282 Y CB 0.107 38.583 38.460 0.025 0.000 1.366 282 Y HN 0.102 nan 8.280 nan 0.000 0.621 283 I N 4.250 124.915 120.570 0.158 0.000 2.412 283 I HA 0.272 4.430 4.170 -0.021 0.000 0.279 283 I C -2.300 173.873 176.117 0.093 0.000 1.063 283 I CA -1.789 59.566 61.300 0.091 0.000 1.193 283 I CB 0.537 38.563 38.000 0.043 0.000 1.370 283 I HN 0.344 nan 8.210 nan 0.000 0.479 284 P HA 0.422 nan 4.420 nan 0.000 0.281 284 P C -2.631 174.727 177.300 0.098 0.000 1.264 284 P CA -2.200 60.950 63.100 0.083 0.000 0.824 284 P CB -0.076 31.659 31.700 0.058 0.000 1.092 285 P HA -0.094 nan 4.420 nan 0.000 0.259 285 P C -0.469 176.828 177.300 -0.004 0.000 1.155 285 P CA 0.412 63.531 63.100 0.030 0.000 0.759 285 P CB -0.002 31.706 31.700 0.015 0.000 0.753 286 L N 5.044 126.220 121.223 -0.079 0.000 2.278 286 L HA 0.247 4.574 4.340 -0.021 0.000 0.287 286 L C 0.095 176.910 176.870 -0.092 0.000 1.072 286 L CA 0.356 55.135 54.840 -0.102 0.000 0.819 286 L CB 0.247 42.140 42.059 -0.277 0.000 1.176 286 L HN 0.186 nan 8.230 nan 0.000 0.435 287 T N 4.415 118.942 114.554 -0.045 0.000 2.769 287 T HA 0.314 4.651 4.350 -0.021 0.000 0.293 287 T C 0.003 174.665 174.700 -0.063 0.000 0.931 287 T CA 0.489 62.555 62.100 -0.056 0.000 1.139 287 T CB -0.037 68.815 68.868 -0.026 0.000 0.881 287 T HN 0.824 nan 8.240 nan 0.000 0.532 288 T N 3.334 117.833 114.554 -0.091 0.000 2.843 288 T HA 0.598 4.936 4.350 -0.021 0.000 0.302 288 T C -0.817 173.812 174.700 -0.118 0.000 1.232 288 T CA -0.712 61.343 62.100 -0.075 0.000 1.009 288 T CB 0.825 69.642 68.868 -0.085 0.000 1.254 288 T HN 0.407 nan 8.240 nan 0.000 0.504 289 I N 2.966 123.451 120.570 -0.141 0.000 2.395 289 I HA 0.377 4.534 4.170 -0.021 0.000 0.289 289 I C 0.406 176.314 176.117 -0.347 0.000 1.023 289 I CA -0.309 60.829 61.300 -0.270 0.000 1.350 289 I CB 1.024 38.782 38.000 -0.402 0.000 1.409 289 I HN 0.353 nan 8.210 nan 0.000 0.507 290 K N 7.262 127.483 120.400 -0.299 0.000 2.264 290 K HA 0.296 4.603 4.320 -0.021 0.000 0.277 290 K C -0.713 175.631 176.600 -0.426 0.000 1.067 290 K CA -0.523 55.593 56.287 -0.285 0.000 0.900 290 K CB 0.643 33.039 32.500 -0.174 0.000 1.124 290 K HN 0.554 nan 8.250 nan 0.000 0.469 291 Q N 3.115 122.509 119.800 -0.677 0.000 2.361 291 Q HA 0.012 4.340 4.340 -0.021 0.000 0.250 291 Q C -0.794 174.651 176.000 -0.924 0.000 1.023 291 Q CA -0.410 54.723 55.803 -1.116 0.000 0.915 291 Q CB 1.007 28.566 28.738 -1.965 0.000 1.238 291 Q HN 0.488 nan 8.270 nan 0.000 0.451 292 D N 3.097 123.282 120.400 -0.358 0.000 2.429 292 D HA -0.057 4.570 4.640 -0.021 0.000 0.253 292 D C -0.026 176.266 176.300 -0.014 0.000 1.294 292 D CA 0.167 54.103 54.000 -0.108 0.000 1.063 292 D CB -0.088 40.710 40.800 -0.002 0.000 1.096 292 D HN 0.402 nan 8.370 nan 0.000 0.516 293 F N 1.865 121.839 119.950 0.039 0.000 2.171 293 F HA -0.118 4.401 4.527 -0.014 0.000 0.300 293 F C 2.562 178.413 175.800 0.084 0.000 1.090 293 F CA 0.453 58.509 58.000 0.094 0.000 1.293 293 F CB -0.196 38.813 39.000 0.016 0.000 1.013 293 F HN 0.259 nan 8.300 nan 0.000 0.486 294 R N 0.466 121.102 120.500 0.227 0.000 2.115 294 R HA -0.239 4.088 4.340 -0.021 0.000 0.239 294 R C 2.282 178.642 176.300 0.100 0.000 1.133 294 R CA 1.846 58.023 56.100 0.129 0.000 0.935 294 R CB -1.325 29.026 30.300 0.085 0.000 0.853 294 R HN 0.296 nan 8.270 nan 0.000 0.433 295 L N 1.280 122.555 121.223 0.086 0.000 2.043 295 L HA -0.192 4.135 4.340 -0.021 0.000 0.212 295 L C 2.362 179.253 176.870 0.035 0.000 1.075 295 L CA 1.550 56.419 54.840 0.048 0.000 0.752 295 L CB -0.731 41.350 42.059 0.037 0.000 0.891 295 L HN 0.210 nan 8.230 nan 0.000 0.432 296 L N -0.486 120.786 121.223 0.082 0.000 2.046 296 L HA -0.038 4.289 4.340 -0.021 0.000 0.208 296 L C 2.292 179.189 176.870 0.045 0.000 1.077 296 L CA 2.007 56.871 54.840 0.039 0.000 0.747 296 L CB -1.209 40.948 42.059 0.163 0.000 0.896 296 L HN 0.329 nan 8.230 nan 0.000 0.432 297 G N -1.279 107.570 108.800 0.082 0.000 2.511 297 G HA2 -0.362 3.586 3.960 -0.021 0.000 0.216 297 G HA3 -0.362 3.586 3.960 -0.021 0.000 0.216 297 G C 1.426 176.341 174.900 0.024 0.000 1.218 297 G CA 0.752 45.885 45.100 0.054 0.000 0.788 297 G HN 0.451 nan 8.290 nan 0.000 0.560 298 Q N 0.108 119.922 119.800 0.023 0.000 2.133 298 Q HA -0.172 4.155 4.340 -0.021 0.000 0.208 298 Q C 2.479 178.475 176.000 -0.006 0.000 0.991 298 Q CA 2.402 58.209 55.803 0.008 0.000 0.867 298 Q CB -0.939 27.805 28.738 0.009 0.000 0.911 298 Q HN 0.459 nan 8.270 nan 0.000 0.417 299 T N -0.308 114.236 114.554 -0.016 0.000 2.809 299 T HA -0.070 4.267 4.350 -0.021 0.000 0.260 299 T C 1.971 176.651 174.700 -0.034 0.000 1.039 299 T CA 1.961 64.040 62.100 -0.035 0.000 1.141 299 T CB -0.251 68.579 68.868 -0.064 0.000 0.869 299 T HN 0.586 nan 8.240 nan 0.000 0.437 300 S N 0.475 116.156 115.700 -0.031 0.000 2.368 300 S HA -0.031 4.426 4.470 -0.021 0.000 0.224 300 S C 2.142 176.730 174.600 -0.021 0.000 1.029 300 S CA 1.220 59.403 58.200 -0.029 0.000 0.988 300 S CB -0.967 62.220 63.200 -0.022 0.000 0.838 300 S HN 0.278 nan 8.310 nan 0.000 0.462 301 V N 2.304 122.210 119.914 -0.012 0.000 2.295 301 V HA -0.162 3.945 4.120 -0.021 0.000 0.246 301 V C 2.571 178.657 176.094 -0.013 0.000 1.049 301 V CA 2.539 64.833 62.300 -0.011 0.000 1.024 301 V CB -0.792 31.029 31.823 -0.004 0.000 0.648 301 V HN 0.493 nan 8.190 nan 0.000 0.447 302 D N -0.275 120.117 120.400 -0.013 0.000 2.097 302 D HA -0.202 4.425 4.640 -0.021 0.000 0.195 302 D C 2.278 178.569 176.300 -0.016 0.000 0.989 302 D CA 1.556 55.548 54.000 -0.013 0.000 0.827 302 D CB -0.178 40.614 40.800 -0.013 0.000 0.966 302 D HN 0.403 nan 8.370 nan 0.000 0.456 303 R N -0.063 120.425 120.500 -0.020 0.000 2.120 303 R HA -0.079 4.249 4.340 -0.021 0.000 0.234 303 R C 2.173 178.461 176.300 -0.020 0.000 1.123 303 R CA 0.874 56.962 56.100 -0.021 0.000 0.975 303 R CB -0.711 29.573 30.300 -0.026 0.000 0.866 303 R HN 0.191 nan 8.270 nan 0.000 0.446 304 L N 0.447 121.657 121.223 -0.022 0.000 2.027 304 L HA -0.035 4.293 4.340 -0.021 0.000 0.206 304 L C 2.078 178.937 176.870 -0.019 0.000 1.074 304 L CA 1.719 56.545 54.840 -0.024 0.000 0.745 304 L CB -0.693 41.348 42.059 -0.031 0.000 0.898 304 L HN 0.426 nan 8.230 nan 0.000 0.433 305 L N -0.621 120.593 121.223 -0.016 0.000 1.943 305 L HA -0.306 4.021 4.340 -0.021 0.000 0.215 305 L C 2.592 179.456 176.870 -0.011 0.000 1.074 305 L CA 2.270 57.103 54.840 -0.012 0.000 0.759 305 L CB -0.874 41.178 42.059 -0.010 0.000 0.888 305 L HN 0.520 nan 8.230 nan 0.000 0.433 306 Q N -0.755 119.039 119.800 -0.011 0.000 2.250 306 Q HA -0.315 4.013 4.340 -0.021 0.000 0.215 306 Q C 2.179 178.174 176.000 -0.008 0.000 1.002 306 Q CA 2.618 58.415 55.803 -0.009 0.000 0.910 306 Q CB -0.391 28.340 28.738 -0.011 0.000 0.939 306 Q HN 0.624 nan 8.270 nan 0.000 0.416 307 L N 0.473 121.690 121.223 -0.010 0.000 1.973 307 L HA -0.050 4.277 4.340 -0.021 0.000 0.208 307 L C 1.528 178.394 176.870 -0.006 0.000 1.073 307 L CA 2.156 56.992 54.840 -0.008 0.000 0.746 307 L CB -1.297 40.756 42.059 -0.011 0.000 0.891 307 L HN 0.197 nan 8.230 nan 0.000 0.433 308 S N 0.858 116.553 115.700 -0.009 0.000 4.027 308 S HA 0.034 4.491 4.470 -0.021 0.000 0.188 308 S C 0.685 175.282 174.600 -0.005 0.000 1.230 308 S CA 0.211 58.406 58.200 -0.007 0.000 0.920 308 S CB -0.880 62.314 63.200 -0.010 0.000 1.577 308 S HN 0.579 nan 8.310 nan 0.000 0.445 309 Q N 0.992 120.790 119.800 -0.004 0.000 2.156 309 Q HA 0.074 4.401 4.340 -0.021 0.000 0.180 309 Q C 0.896 176.895 176.000 -0.002 0.000 0.600 309 Q CA 0.436 56.237 55.803 -0.003 0.000 1.007 309 Q CB -0.785 27.951 28.738 -0.004 0.000 1.380 309 Q HN 0.794 nan 8.270 nan 0.000 0.330 310 G N 1.324 110.123 108.800 -0.001 0.000 2.771 310 G HA2 -0.416 3.532 3.960 -0.021 0.000 0.239 310 G HA3 -0.416 3.532 3.960 -0.021 0.000 0.239 310 G C 0.461 175.361 174.900 -0.000 0.000 1.087 310 G CA 1.122 46.222 45.100 0.000 0.000 0.712 310 G HN 0.448 nan 8.290 nan 0.000 0.541 311 Q N 1.540 121.339 119.800 -0.002 0.000 3.223 311 Q HA 0.596 4.923 4.340 -0.021 0.000 0.299 311 Q C 0.343 176.341 176.000 -0.004 0.000 1.385 311 Q CA 0.401 56.203 55.803 -0.002 0.000 0.942 311 Q CB 0.080 28.816 28.738 -0.003 0.000 1.748 311 Q HN 0.857 nan 8.270 nan 0.000 0.523 312 A N 0.083 122.902 122.820 -0.003 0.000 2.515 312 A HA 0.514 4.822 4.320 -0.021 0.000 0.298 312 A C -0.852 176.730 177.584 -0.003 0.000 1.059 312 A CA -0.729 51.306 52.037 -0.004 0.000 0.698 312 A CB 1.401 20.399 19.000 -0.004 0.000 1.289 312 A HN 0.271 nan 8.150 nan 0.000 0.404 313 V N 2.315 122.225 119.914 -0.005 0.000 2.901 313 V HA 0.083 4.190 4.120 -0.021 0.000 0.307 313 V C 1.127 177.221 176.094 -0.000 0.000 1.084 313 V CA 0.960 63.257 62.300 -0.005 0.000 1.184 313 V CB 0.986 32.803 31.823 -0.010 0.000 0.941 313 V HN 1.016 nan 8.190 nan 0.000 0.493 314 K N 3.466 123.867 120.400 0.002 0.000 2.167 314 K HA 0.245 4.553 4.320 -0.021 0.000 0.214 314 K C 1.266 177.874 176.600 0.013 0.000 1.024 314 K CA 0.957 57.250 56.287 0.009 0.000 0.951 314 K CB -0.194 32.311 32.500 0.009 0.000 0.907 314 K HN 0.864 nan 8.250 nan 0.000 0.459 315 G N 1.393 110.199 108.800 0.009 0.000 2.679 315 G HA2 -0.162 3.785 3.960 -0.021 0.000 0.158 315 G HA3 -0.162 3.785 3.960 -0.021 0.000 0.158 315 G C 0.067 174.975 174.900 0.013 0.000 1.702 315 G CA 0.010 45.117 45.100 0.012 0.000 1.041 315 G HN 0.488 nan 8.290 nan 0.000 0.507 316 N N -0.549 118.155 118.700 0.007 0.000 2.529 316 N HA 0.213 4.940 4.740 -0.021 0.000 0.278 316 N C -0.436 175.063 175.510 -0.018 0.000 1.146 316 N CA -0.096 52.955 53.050 0.000 0.000 0.980 316 N CB 1.268 39.756 38.487 0.002 0.000 1.124 316 N HN 0.333 nan 8.380 nan 0.000 0.458 317 Q N 3.276 123.054 119.800 -0.037 0.000 2.932 317 Q HA 0.235 4.563 4.340 -0.021 0.000 0.248 317 Q C -1.348 174.594 176.000 -0.096 0.000 0.982 317 Q CA -0.780 54.989 55.803 -0.056 0.000 0.730 317 Q CB 0.313 29.021 28.738 -0.051 0.000 1.249 317 Q HN 0.721 nan 8.270 nan 0.000 0.476 318 L N 1.316 122.479 121.223 -0.100 0.000 2.375 318 L HA 0.661 4.988 4.340 -0.021 0.000 0.271 318 L C -0.447 176.328 176.870 -0.158 0.000 1.107 318 L CA -0.512 54.237 54.840 -0.151 0.000 0.806 318 L CB 0.406 42.379 42.059 -0.143 0.000 1.146 318 L HN 0.354 nan 8.230 nan 0.000 0.447 319 L N -0.769 120.316 121.223 -0.230 0.000 2.327 319 L HA 0.894 5.222 4.340 -0.021 0.000 0.258 319 L C -2.663 174.140 176.870 -0.113 0.000 1.024 319 L CA -1.872 52.853 54.840 -0.191 0.000 0.825 319 L CB 2.160 44.069 42.059 -0.251 0.000 1.386 319 L HN 0.448 nan 8.230 nan 0.000 0.417 320 P HA 0.475 nan 4.420 nan 0.000 0.281 320 P C -0.926 176.416 177.300 0.070 0.000 1.281 320 P CA -0.405 62.702 63.100 0.012 0.000 0.811 320 P CB 2.131 33.824 31.700 -0.012 0.000 1.154 321 V N -3.343 116.578 119.914 0.012 0.000 3.156 321 V HA 0.938 5.045 4.120 -0.021 0.000 0.310 321 V C -0.900 175.142 176.094 -0.086 0.000 1.234 321 V CA -0.924 61.337 62.300 -0.066 0.000 1.065 321 V CB 1.428 33.163 31.823 -0.147 0.000 1.088 321 V HN 0.853 nan 8.190 nan 0.000 0.451 322 S N 0.728 116.349 115.700 -0.131 0.000 2.550 322 S HA 0.725 5.183 4.470 -0.021 0.000 0.270 322 S C -1.180 173.339 174.600 -0.135 0.000 1.145 322 S CA -0.622 57.514 58.200 -0.108 0.000 0.852 322 S CB 1.510 64.658 63.200 -0.087 0.000 1.119 322 S HN 1.844 nan 8.310 nan 0.000 0.465 323 L N 2.598 123.749 121.223 -0.119 0.000 2.278 323 L HA 0.657 4.984 4.340 -0.021 0.000 0.287 323 L C -1.016 175.764 176.870 -0.150 0.000 1.072 323 L CA -0.302 54.448 54.840 -0.150 0.000 0.819 323 L CB 0.738 42.694 42.059 -0.172 0.000 1.176 323 L HN 0.618 nan 8.230 nan 0.000 0.435 324 V N 4.797 124.622 119.914 -0.149 0.000 2.406 324 V HA 0.335 4.442 4.120 -0.021 0.000 0.272 324 V C 0.122 176.133 176.094 -0.138 0.000 1.043 324 V CA -0.677 61.550 62.300 -0.123 0.000 0.915 324 V CB 0.794 32.556 31.823 -0.102 0.000 0.988 324 V HN 0.666 nan 8.190 nan 0.000 0.466 325 K N 5.195 125.525 120.400 -0.116 0.000 2.263 325 K HA 0.515 4.823 4.320 -0.021 0.000 0.282 325 K C 0.129 176.700 176.600 -0.048 0.000 1.089 325 K CA -0.239 55.987 56.287 -0.103 0.000 0.907 325 K CB 1.337 33.792 32.500 -0.074 0.000 1.148 325 K HN 0.601 nan 8.250 nan 0.000 0.470 326 R N 1.126 121.602 120.500 -0.039 0.000 2.884 326 R HA 0.366 4.693 4.340 -0.021 0.000 0.199 326 R C 0.150 176.457 176.300 0.012 0.000 1.508 326 R CA -0.689 55.401 56.100 -0.017 0.000 0.952 326 R CB 0.486 30.767 30.300 -0.032 0.000 2.325 326 R HN 0.208 nan 8.270 nan 0.000 0.514 327 K N 0.965 121.375 120.400 0.018 0.000 2.726 327 K HA 0.204 4.511 4.320 -0.021 0.000 0.209 327 K C -0.144 176.482 176.600 0.042 0.000 1.082 327 K CA 0.151 56.458 56.287 0.034 0.000 1.081 327 K CB 1.474 33.993 32.500 0.031 0.000 0.830 327 K HN 0.513 nan 8.250 nan 0.000 0.470 328 T N -0.551 114.029 114.554 0.044 0.000 2.985 328 T HA -0.025 4.312 4.350 -0.021 0.000 0.254 328 T C 1.113 175.850 174.700 0.062 0.000 1.021 328 T CA 0.185 62.314 62.100 0.047 0.000 0.957 328 T CB 0.454 69.344 68.868 0.036 0.000 1.047 328 T HN 0.225 nan 8.240 nan 0.000 0.511 329 T N 0.656 115.267 114.554 0.094 0.000 3.393 329 T HA 0.573 4.910 4.350 -0.021 0.000 0.255 329 T C 0.125 174.898 174.700 0.121 0.000 1.008 329 T CA -0.571 61.615 62.100 0.143 0.000 1.053 329 T CB -0.274 68.784 68.868 0.316 0.000 1.120 329 T HN 0.214 nan 8.240 nan 0.000 0.538 330 L N 0.000 121.272 121.223 0.082 0.000 2.949 330 L HA 0.000 4.327 4.340 -0.021 0.000 0.249 330 L CA 0.000 54.877 54.840 0.062 0.000 0.813 330 L CB 0.000 42.087 42.059 0.046 0.000 0.961 330 L HN 0.000 nan 8.230 nan 0.000 0.502