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 2qdk_1_E DATA FIRST_RESID 3 DATA SEQUENCE KSDVFHLGLT KNDLQGAQLA IVPGDPERVE KIAALMDKPV KLASHREFTS DATA SEQUENCE WRAELDGKAV IVCSTGIGGP STSIAVEELA QLGIRTFLRI GTTGAIQPHI DATA SEQUENCE NVGDVLVTTA SVRLDGASLH FAPMEFPAVA DFACTTALVE AAKSIGATTH DATA SEQUENCE VGVTASSDTF YPGQERYDTY SGRVVRRFKG SMEEWQAMGV MNYEMESATL DATA SEQUENCE LTMCASQGLR AGMVAGVIVN RTQQXXXNAE TMKQTESHAV KIVVEAARRL DATA SEQUENCE L 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.578 176.600 -0.037 0.000 0.988 3 K CA 0.000 56.274 56.287 -0.021 0.000 0.838 3 K CB 0.000 32.488 32.500 -0.019 0.000 1.064 4 S N -0.281 115.383 115.700 -0.061 0.000 2.550 4 S HA 0.399 4.868 4.470 -0.001 0.000 0.270 4 S C -1.017 173.513 174.600 -0.117 0.000 1.145 4 S CA -0.605 57.544 58.200 -0.086 0.000 0.852 4 S CB 1.137 64.269 63.200 -0.112 0.000 1.119 4 S HN 0.576 nan 8.310 nan 0.000 0.465 5 D N 1.121 121.446 120.400 -0.125 0.000 2.360 5 D HA 0.188 4.827 4.640 -0.001 0.000 0.210 5 D C 0.551 176.702 176.300 -0.249 0.000 1.047 5 D CA 0.789 54.695 54.000 -0.156 0.000 0.854 5 D CB 0.712 41.448 40.800 -0.106 0.000 0.936 5 D HN 0.451 nan 8.370 nan 0.000 0.514 6 V N -3.182 116.577 119.914 -0.259 0.000 3.130 6 V HA 0.434 4.554 4.120 -0.001 0.000 0.310 6 V C 0.770 176.675 176.094 -0.316 0.000 1.158 6 V CA -0.944 61.158 62.300 -0.331 0.000 1.029 6 V CB 1.296 33.029 31.823 -0.150 0.000 1.057 6 V HN -0.186 nan 8.190 nan 0.000 0.436 7 F N -0.220 119.698 119.950 -0.053 0.000 2.259 7 F HA 0.036 4.563 4.527 -0.000 0.000 0.298 7 F C 2.086 177.698 175.800 -0.313 0.000 1.088 7 F CA 2.188 60.084 58.000 -0.173 0.000 1.358 7 F CB -0.035 38.856 39.000 -0.183 0.000 1.040 7 F HN 0.711 nan 8.300 nan 0.000 0.505 8 H N -1.780 117.318 119.070 0.046 0.000 2.657 8 H HA 0.215 4.771 4.556 -0.001 0.000 0.262 8 H C 1.903 177.201 175.328 -0.049 0.000 0.965 8 H CA 0.332 56.383 56.048 0.004 0.000 1.184 8 H CB -0.039 29.695 29.762 -0.047 0.000 1.443 8 H HN 0.022 nan 8.280 nan 0.000 0.462 9 L N -0.201 121.027 121.223 0.007 0.000 2.313 9 L HA 0.122 4.462 4.340 -0.001 0.000 0.214 9 L C 1.105 178.042 176.870 0.112 0.000 1.119 9 L CA 0.840 55.706 54.840 0.044 0.000 0.809 9 L CB -0.231 41.814 42.059 -0.024 0.000 0.933 9 L HN 0.572 nan 8.230 nan 0.000 0.449 10 G N 1.061 109.813 108.800 -0.080 0.000 2.198 10 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.257 10 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.257 10 G C -0.178 174.742 174.900 0.034 0.000 1.042 10 G CA 0.013 45.045 45.100 -0.113 0.000 0.791 10 G HN 0.241 nan 8.290 nan 0.000 0.502 11 L N -0.011 121.210 121.223 -0.003 0.000 2.354 11 L HA 0.840 5.180 4.340 -0.001 0.000 0.264 11 L C 0.698 177.549 176.870 -0.032 0.000 1.008 11 L CA -0.563 54.277 54.840 0.001 0.000 0.819 11 L CB 2.429 44.497 42.059 0.014 0.000 1.339 11 L HN 0.359 nan 8.230 nan 0.000 0.420 12 T N -3.172 111.366 114.554 -0.027 0.000 2.950 12 T HA 0.383 4.732 4.350 -0.001 0.000 0.288 12 T C 0.670 175.352 174.700 -0.030 0.000 1.035 12 T CA -0.890 61.188 62.100 -0.037 0.000 1.028 12 T CB 2.021 70.870 68.868 -0.033 0.000 1.109 12 T HN 0.533 nan 8.240 nan 0.000 0.514 13 K N 0.546 120.926 120.400 -0.032 0.000 2.063 13 K HA -0.175 4.144 4.320 -0.001 0.000 0.208 13 K C 2.222 178.808 176.600 -0.023 0.000 1.048 13 K CA 1.464 57.735 56.287 -0.027 0.000 0.928 13 K CB -0.323 32.161 32.500 -0.026 0.000 0.713 13 K HN 0.654 nan 8.250 nan 0.000 0.442 14 N N 1.195 119.881 118.700 -0.023 0.000 2.137 14 N HA -0.198 4.542 4.740 -0.001 0.000 0.190 14 N C 1.067 176.564 175.510 -0.021 0.000 1.017 14 N CA 1.367 54.405 53.050 -0.021 0.000 0.859 14 N CB -0.000 38.474 38.487 -0.021 0.000 1.002 14 N HN 0.154 nan 8.380 nan 0.000 0.428 15 D N 0.585 120.973 120.400 -0.021 0.000 2.221 15 D HA -0.123 4.517 4.640 -0.001 0.000 0.204 15 D C 1.768 178.058 176.300 -0.017 0.000 0.982 15 D CA 0.613 54.600 54.000 -0.021 0.000 0.857 15 D CB -0.069 40.721 40.800 -0.016 0.000 0.934 15 D HN 0.286 nan 8.370 nan 0.000 0.475 16 L N 0.310 121.524 121.223 -0.016 0.000 2.418 16 L HA 0.025 4.365 4.340 -0.001 0.000 0.218 16 L C 0.738 177.598 176.870 -0.017 0.000 1.125 16 L CA 0.561 55.392 54.840 -0.015 0.000 0.835 16 L CB -0.354 41.693 42.059 -0.020 0.000 0.953 16 L HN -0.005 nan 8.230 nan 0.000 0.454 17 Q N -0.218 119.571 119.800 -0.018 0.000 2.434 17 Q HA -0.292 4.048 4.340 -0.001 0.000 0.299 17 Q C 1.124 177.114 176.000 -0.017 0.000 1.286 17 Q CA 0.418 56.211 55.803 -0.016 0.000 0.872 17 Q CB -2.150 26.579 28.738 -0.014 0.000 1.193 17 Q HN 0.632 nan 8.270 nan 0.000 0.466 18 G N -1.943 106.844 108.800 -0.020 0.000 2.176 18 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.253 18 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.253 18 G C 0.294 175.176 174.900 -0.029 0.000 0.979 18 G CA 0.167 45.254 45.100 -0.022 0.000 0.641 18 G HN 1.150 nan 8.290 nan 0.000 0.530 19 A N -0.276 122.524 122.820 -0.033 0.000 2.540 19 A HA 0.557 4.877 4.320 -0.001 0.000 0.239 19 A C 1.077 178.621 177.584 -0.067 0.000 1.061 19 A CA 1.367 53.377 52.037 -0.046 0.000 0.758 19 A CB 0.227 19.201 19.000 -0.043 0.000 0.991 19 A HN 0.553 nan 8.150 nan 0.000 0.502 20 Q N 0.639 120.389 119.800 -0.082 0.000 2.164 20 Q HA 0.311 4.650 4.340 -0.001 0.000 0.226 20 Q C -0.604 175.290 176.000 -0.176 0.000 0.813 20 Q CA 0.015 55.752 55.803 -0.109 0.000 0.978 20 Q CB 0.715 29.409 28.738 -0.074 0.000 1.149 20 Q HN 0.716 nan 8.270 nan 0.000 0.489 21 L N 0.680 121.802 121.223 -0.169 0.000 2.385 21 L HA 0.776 5.116 4.340 -0.001 0.000 0.273 21 L C -1.679 175.064 176.870 -0.212 0.000 0.990 21 L CA -0.619 54.095 54.840 -0.210 0.000 0.821 21 L CB 1.682 43.667 42.059 -0.123 0.000 1.279 21 L HN -0.094 nan 8.230 nan 0.000 0.412 22 A N 5.774 128.411 122.820 -0.305 0.000 2.355 22 A HA 0.725 5.045 4.320 -0.001 0.000 0.317 22 A C -0.923 176.625 177.584 -0.060 0.000 1.094 22 A CA -0.567 51.370 52.037 -0.168 0.000 0.764 22 A CB 1.037 19.929 19.000 -0.179 0.000 1.230 22 A HN 0.678 nan 8.150 nan 0.000 0.448 23 I N 2.505 123.074 120.570 -0.002 0.000 2.331 23 I HA 0.370 4.540 4.170 -0.001 0.000 0.292 23 I C -0.267 175.890 176.117 0.067 0.000 0.998 23 I CA -0.624 60.693 61.300 0.028 0.000 1.267 23 I CB 1.763 39.768 38.000 0.009 0.000 1.386 23 I HN 0.458 nan 8.210 nan 0.000 0.476 24 V N 5.692 125.661 119.914 0.092 0.000 2.289 24 V HA 0.501 4.620 4.120 -0.001 0.000 0.272 24 V C -2.563 173.576 176.094 0.075 0.000 1.026 24 V CA -1.887 60.481 62.300 0.112 0.000 0.807 24 V CB 0.469 32.397 31.823 0.175 0.000 1.044 24 V HN 0.465 nan 8.190 nan 0.000 0.443 25 P HA 0.304 nan 4.420 nan 0.000 0.276 25 P C 0.926 178.249 177.300 0.038 0.000 1.261 25 P CA 0.223 63.343 63.100 0.033 0.000 0.800 25 P CB 1.948 33.655 31.700 0.012 0.000 1.066 26 G N -0.114 108.699 108.800 0.021 0.000 2.396 26 G HA2 -0.079 3.881 3.960 -0.001 0.000 0.214 26 G HA3 -0.079 3.881 3.960 -0.001 0.000 0.214 26 G C 0.340 175.239 174.900 -0.002 0.000 1.166 26 G CA 0.492 45.600 45.100 0.013 0.000 0.793 26 G HN 0.501 nan 8.290 nan 0.000 0.533 27 D N 0.203 120.598 120.400 -0.009 0.000 2.280 27 D HA 0.296 4.935 4.640 -0.001 0.000 0.243 27 D C -1.502 174.789 176.300 -0.016 0.000 1.129 27 D CA -2.319 51.668 54.000 -0.022 0.000 0.848 27 D CB 2.052 42.836 40.800 -0.027 0.000 1.107 27 D HN -0.095 nan 8.370 nan 0.000 0.471 28 P HA -0.139 nan 4.420 nan 0.000 0.217 28 P C 0.877 178.170 177.300 -0.011 0.000 1.148 28 P CA 1.015 64.119 63.100 0.006 0.000 0.828 28 P CB 0.360 32.062 31.700 0.004 0.000 0.783 29 E N -0.854 119.330 120.200 -0.027 0.000 2.204 29 E HA -0.170 4.180 4.350 -0.001 0.000 0.194 29 E C 2.036 178.590 176.600 -0.076 0.000 0.989 29 E CA 0.744 57.119 56.400 -0.043 0.000 0.824 29 E CB -0.246 29.433 29.700 -0.036 0.000 0.756 29 E HN 0.258 nan 8.360 nan 0.000 0.477 30 R N 0.799 121.256 120.500 -0.070 0.000 2.275 30 R HA -0.010 4.330 4.340 -0.001 0.000 0.199 30 R C 2.057 178.273 176.300 -0.140 0.000 0.989 30 R CA 0.137 56.183 56.100 -0.090 0.000 1.016 30 R CB 0.177 30.443 30.300 -0.056 0.000 0.918 30 R HN -0.074 nan 8.270 nan 0.000 0.473 31 V N 0.953 120.776 119.914 -0.151 0.000 2.255 31 V HA -0.273 3.846 4.120 -0.001 0.000 0.247 31 V C 2.209 177.998 176.094 -0.508 0.000 1.051 31 V CA 2.326 64.499 62.300 -0.213 0.000 1.018 31 V CB -0.525 31.244 31.823 -0.089 0.000 0.641 31 V HN 0.484 nan 8.190 nan 0.000 0.445 32 E N 0.194 119.937 120.200 -0.761 0.000 2.085 32 E HA -0.271 4.078 4.350 -0.001 0.000 0.194 32 E C 2.233 178.438 176.600 -0.658 0.000 0.994 32 E CA 1.493 57.162 56.400 -1.218 0.000 0.801 32 E CB -0.052 29.084 29.700 -0.939 0.000 0.743 32 E HN 0.605 nan 8.360 nan 0.000 0.453 33 K N 0.144 120.317 120.400 -0.378 0.000 2.057 33 K HA -0.136 4.183 4.320 -0.001 0.000 0.207 33 K C 2.198 178.686 176.600 -0.187 0.000 1.049 33 K CA 1.586 57.737 56.287 -0.226 0.000 0.931 33 K CB -0.138 32.272 32.500 -0.149 0.000 0.714 33 K HN 0.222 nan 8.250 nan 0.000 0.440 34 I N 0.955 121.415 120.570 -0.183 0.000 2.202 34 I HA -0.249 3.921 4.170 -0.001 0.000 0.242 34 I C 2.507 178.554 176.117 -0.117 0.000 1.091 34 I CA 1.070 62.297 61.300 -0.121 0.000 1.368 34 I CB -0.388 37.559 38.000 -0.088 0.000 1.058 34 I HN 0.145 nan 8.210 nan 0.000 0.410 35 A N 0.784 123.501 122.820 -0.172 0.000 1.978 35 A HA -0.171 4.148 4.320 -0.001 0.000 0.220 35 A C 2.469 180.015 177.584 -0.064 0.000 1.170 35 A CA 1.762 53.749 52.037 -0.084 0.000 0.636 35 A CB -0.794 18.172 19.000 -0.056 0.000 0.810 35 A HN 0.449 nan 8.150 nan 0.000 0.448 36 A N -0.889 121.844 122.820 -0.144 0.000 2.125 36 A HA 0.064 4.384 4.320 -0.001 0.000 0.219 36 A C 1.639 179.198 177.584 -0.042 0.000 1.156 36 A CA 1.136 53.123 52.037 -0.083 0.000 0.671 36 A CB -0.284 18.643 19.000 -0.121 0.000 0.794 36 A HN 0.374 nan 8.150 nan 0.000 0.459 37 L N -1.115 120.081 121.223 -0.045 0.000 2.591 37 L HA 0.269 4.609 4.340 -0.001 0.000 0.228 37 L C 0.779 177.640 176.870 -0.016 0.000 1.133 37 L CA 0.759 55.581 54.840 -0.030 0.000 0.880 37 L CB -1.243 40.793 42.059 -0.038 0.000 1.033 37 L HN 0.459 nan 8.230 nan 0.000 0.450 38 M N -1.431 118.166 119.600 -0.004 0.000 2.852 38 M HA 0.324 4.803 4.480 -0.001 0.000 0.301 38 M C -0.530 175.783 176.300 0.022 0.000 1.229 38 M CA -0.895 54.410 55.300 0.007 0.000 0.832 38 M CB 1.593 34.200 32.600 0.012 0.000 1.726 38 M HN -0.182 nan 8.290 nan 0.000 0.497 39 D N 1.054 121.467 120.400 0.022 0.000 2.304 39 D HA 0.187 4.826 4.640 -0.001 0.000 0.247 39 D C -0.378 175.947 176.300 0.040 0.000 1.089 39 D CA 0.060 54.076 54.000 0.026 0.000 0.910 39 D CB 0.780 41.589 40.800 0.015 0.000 1.199 39 D HN 0.444 nan 8.370 nan 0.000 0.426 40 K N -0.310 120.116 120.400 0.043 0.000 3.156 40 K HA -0.138 4.181 4.320 -0.001 0.000 0.266 40 K C -2.306 174.341 176.600 0.080 0.000 0.966 40 K CA 0.094 56.410 56.287 0.049 0.000 0.719 40 K CB -1.159 31.359 32.500 0.029 0.000 1.333 40 K HN 0.381 nan 8.250 nan 0.000 0.468 41 P HA 0.191 nan 4.420 nan 0.000 0.275 41 P C -0.545 176.899 177.300 0.240 0.000 1.227 41 P CA -0.184 63.062 63.100 0.243 0.000 0.781 41 P CB 1.615 33.495 31.700 0.300 0.000 0.906 42 V N 2.373 122.381 119.914 0.157 0.000 2.969 42 V HA 0.323 4.443 4.120 -0.001 0.000 0.304 42 V C -0.513 175.093 176.094 -0.815 0.000 1.192 42 V CA -1.144 60.998 62.300 -0.264 0.000 0.962 42 V CB 2.330 34.048 31.823 -0.174 0.000 1.045 42 V HN 0.538 nan 8.190 nan 0.000 0.428 43 K N 4.966 124.381 120.400 -1.642 0.000 2.489 43 K HA 0.261 4.581 4.320 -0.001 0.000 0.278 43 K C -0.003 176.176 176.600 -0.701 0.000 1.000 43 K CA 0.673 55.947 56.287 -1.689 0.000 1.012 43 K CB 0.609 32.419 32.500 -1.151 0.000 0.903 43 K HN 0.664 nan 8.250 nan 0.000 0.485 44 L N 1.827 122.769 121.223 -0.468 0.000 2.738 44 L HA 0.488 4.828 4.340 -0.001 0.000 0.178 44 L C 0.342 177.140 176.870 -0.120 0.000 1.281 44 L CA 0.091 54.814 54.840 -0.195 0.000 0.864 44 L CB -0.104 41.911 42.059 -0.074 0.000 1.224 44 L HN 0.763 nan 8.230 nan 0.000 0.520 45 A N -0.900 121.893 122.820 -0.044 0.000 2.594 45 A HA 0.740 5.060 4.320 -0.001 0.000 0.291 45 A C -1.176 176.394 177.584 -0.025 0.000 1.105 45 A CA -0.276 51.752 52.037 -0.014 0.000 0.694 45 A CB 1.930 21.017 19.000 0.146 0.000 1.291 45 A HN 0.049 nan 8.150 nan 0.000 0.410 46 S N 1.170 116.737 115.700 -0.223 0.000 2.733 46 S HA 0.627 5.096 4.470 -0.001 0.000 0.294 46 S C -1.477 172.849 174.600 -0.457 0.000 1.149 46 S CA -0.447 57.651 58.200 -0.169 0.000 1.034 46 S CB 0.496 63.646 63.200 -0.083 0.000 1.015 46 S HN 0.611 nan 8.310 nan 0.000 0.486 47 H N 3.140 122.309 119.070 0.165 0.000 2.782 47 H HA 0.476 5.031 4.556 -0.001 0.000 0.347 47 H C 0.459 175.895 175.328 0.180 0.000 1.038 47 H CA -0.716 55.437 56.048 0.175 0.000 1.255 47 H CB 1.104 30.995 29.762 0.216 0.000 1.623 47 H HN 0.571 nan 8.280 nan 0.000 0.525 48 R N 0.981 121.583 120.500 0.170 0.000 3.750 48 R HA -0.228 4.112 4.340 -0.001 0.000 0.495 48 R C 0.965 177.173 176.300 -0.154 0.000 0.241 48 R CA 1.617 57.720 56.100 0.005 0.000 1.551 48 R CB -0.970 29.334 30.300 0.006 0.000 0.956 48 R HN 0.817 nan 8.270 nan 0.000 0.584 49 E N 2.223 122.141 120.200 -0.469 0.000 2.445 49 E HA 0.071 4.420 4.350 -0.001 0.000 0.189 49 E C 0.069 176.398 176.600 -0.452 0.000 1.069 49 E CA 0.428 56.549 56.400 -0.465 0.000 0.871 49 E CB -0.197 29.220 29.700 -0.471 0.000 0.991 49 E HN 0.390 nan 8.360 nan 0.000 0.481 50 F N 1.416 121.422 119.950 0.094 0.000 2.291 50 F HA 0.298 4.824 4.527 -0.001 0.000 0.368 50 F C 0.202 176.071 175.800 0.115 0.000 1.085 50 F CA -0.763 57.302 58.000 0.109 0.000 1.165 50 F CB 1.447 40.531 39.000 0.140 0.000 1.429 50 F HN -0.316 nan 8.300 nan 0.000 0.503 51 T N 2.028 116.721 114.554 0.232 0.000 2.767 51 T HA 0.447 4.797 4.350 -0.001 0.000 0.284 51 T C -0.202 174.657 174.700 0.264 0.000 0.973 51 T CA -0.703 61.526 62.100 0.215 0.000 0.996 51 T CB 1.057 70.033 68.868 0.180 0.000 0.927 51 T HN 0.533 nan 8.240 nan 0.000 0.456 52 S N 2.441 118.301 115.700 0.267 0.000 2.513 52 S HA 0.784 5.254 4.470 -0.001 0.000 0.299 52 S C -1.513 173.278 174.600 0.318 0.000 1.087 52 S CA -0.980 57.378 58.200 0.263 0.000 1.012 52 S CB 1.239 64.542 63.200 0.171 0.000 1.044 52 S HN 0.651 nan 8.310 nan 0.000 0.485 53 W N 1.013 122.331 121.300 0.031 0.000 2.882 53 W HA 0.671 5.330 4.660 -0.002 0.000 0.345 53 W C 0.177 176.702 176.519 0.010 0.000 1.125 53 W CA -0.843 56.513 57.345 0.017 0.000 1.167 53 W CB 1.917 31.385 29.460 0.012 0.000 1.431 53 W HN 0.752 nan 8.180 nan 0.000 0.543 54 R N 1.378 121.991 120.500 0.189 0.000 2.711 54 R HA 0.901 5.241 4.340 -0.001 0.000 0.284 54 R C -0.624 175.760 176.300 0.140 0.000 0.968 54 R CA -0.352 55.818 56.100 0.116 0.000 0.924 54 R CB 1.731 32.053 30.300 0.037 0.000 1.162 54 R HN 0.652 nan 8.270 nan 0.000 0.465 55 A N 1.912 124.790 122.820 0.096 0.000 2.583 55 A HA 0.512 4.832 4.320 -0.001 0.000 0.299 55 A C -1.625 175.983 177.584 0.041 0.000 1.258 55 A CA -0.638 51.449 52.037 0.082 0.000 0.682 55 A CB 1.669 20.725 19.000 0.093 0.000 1.332 55 A HN 0.698 nan 8.150 nan 0.000 0.485 56 E N -0.195 120.024 120.200 0.031 0.000 2.308 56 E HA 0.638 4.988 4.350 -0.001 0.000 0.275 56 E C -2.127 174.477 176.600 0.008 0.000 0.890 56 E CA -0.430 55.979 56.400 0.014 0.000 0.754 56 E CB 1.655 31.362 29.700 0.012 0.000 1.207 56 E HN 0.541 nan 8.360 nan 0.000 0.426 57 L N 3.875 125.097 121.223 -0.001 0.000 2.381 57 L HA 0.344 4.684 4.340 -0.001 0.000 0.274 57 L C -0.725 176.140 176.870 -0.008 0.000 0.988 57 L CA -0.764 54.072 54.840 -0.006 0.000 0.824 57 L CB 1.814 43.865 42.059 -0.012 0.000 1.263 57 L HN 0.744 nan 8.230 nan 0.000 0.410 58 D N 3.495 123.891 120.400 -0.008 0.000 2.702 58 D HA -0.216 4.424 4.640 -0.001 0.000 0.233 58 D C 1.145 177.441 176.300 -0.007 0.000 1.164 58 D CA 1.441 55.437 54.000 -0.008 0.000 0.638 58 D CB -0.612 40.181 40.800 -0.011 0.000 1.041 58 D HN 1.126 nan 8.370 nan 0.000 0.422 59 G N -0.685 108.111 108.800 -0.005 0.000 2.179 59 G HA2 -0.359 3.600 3.960 -0.001 0.000 0.260 59 G HA3 -0.359 3.600 3.960 -0.001 0.000 0.260 59 G C 0.268 175.164 174.900 -0.007 0.000 0.977 59 G CA 0.773 45.870 45.100 -0.005 0.000 0.641 59 G HN 0.491 nan 8.290 nan 0.000 0.533 60 K N 0.507 120.902 120.400 -0.009 0.000 2.207 60 K HA 0.729 5.049 4.320 -0.001 0.000 0.255 60 K C 0.445 177.039 176.600 -0.011 0.000 0.941 60 K CA -0.143 56.136 56.287 -0.012 0.000 0.825 60 K CB 1.970 34.460 32.500 -0.017 0.000 1.119 60 K HN 0.462 nan 8.250 nan 0.000 0.430 61 A N 1.885 124.697 122.820 -0.013 0.000 2.425 61 A HA 0.422 4.742 4.320 -0.001 0.000 0.249 61 A C -0.057 177.517 177.584 -0.016 0.000 1.084 61 A CA -0.391 51.641 52.037 -0.009 0.000 0.781 61 A CB 0.106 19.099 19.000 -0.011 0.000 1.019 61 A HN 0.539 nan 8.150 nan 0.000 0.490 62 V N 0.467 120.377 119.914 -0.006 0.000 3.007 62 V HA 0.733 4.853 4.120 -0.001 0.000 0.311 62 V C -0.668 175.430 176.094 0.007 0.000 1.120 62 V CA -1.051 61.241 62.300 -0.015 0.000 0.980 62 V CB 1.743 33.557 31.823 -0.015 0.000 1.033 62 V HN 0.673 nan 8.190 nan 0.000 0.429 63 I N 2.820 123.387 120.570 -0.005 0.000 2.460 63 I HA 0.623 4.793 4.170 -0.001 0.000 0.298 63 I C -0.343 175.803 176.117 0.048 0.000 0.989 63 I CA -0.691 60.627 61.300 0.030 0.000 1.173 63 I CB 2.044 40.050 38.000 0.009 0.000 1.338 63 I HN 0.563 nan 8.210 nan 0.000 0.456 64 V N 4.912 124.887 119.914 0.102 0.000 2.448 64 V HA 0.443 4.563 4.120 -0.001 0.000 0.295 64 V C -0.471 175.707 176.094 0.140 0.000 1.025 64 V CA -0.488 61.870 62.300 0.097 0.000 0.859 64 V CB 2.028 33.894 31.823 0.072 0.000 0.988 64 V HN 0.887 nan 8.190 nan 0.000 0.431 65 C N 4.848 124.226 119.300 0.131 0.000 2.551 65 C HA 0.699 5.159 4.460 -0.001 0.000 0.332 65 C C 0.506 175.597 174.990 0.169 0.000 1.139 65 C CA -0.398 58.722 59.018 0.170 0.000 1.328 65 C CB 1.206 29.050 27.740 0.173 0.000 1.903 65 C HN 1.054 nan 8.230 nan 0.000 0.459 66 S N 3.138 118.945 115.700 0.178 0.000 2.603 66 S HA 0.420 4.890 4.470 -0.001 0.000 0.268 66 S C 0.887 175.623 174.600 0.226 0.000 1.317 66 S CA 0.400 58.688 58.200 0.146 0.000 1.012 66 S CB 1.336 64.588 63.200 0.086 0.000 0.926 66 S HN 1.054 nan 8.310 nan 0.000 0.539 67 T N -1.993 112.654 114.554 0.155 0.000 2.971 67 T HA 0.538 4.888 4.350 -0.001 0.000 0.252 67 T C 1.166 175.908 174.700 0.071 0.000 1.022 67 T CA 0.400 62.621 62.100 0.201 0.000 0.980 67 T CB -0.808 68.136 68.868 0.126 0.000 1.044 67 T HN 1.953 nan 8.240 nan 0.000 0.501 68 G N 1.602 110.381 108.800 -0.034 0.000 2.725 68 G HA2 -0.110 3.850 3.960 -0.001 0.000 0.220 68 G HA3 -0.110 3.850 3.960 -0.001 0.000 0.220 68 G C -0.644 174.230 174.900 -0.044 0.000 1.357 68 G CA -0.484 44.557 45.100 -0.099 0.000 0.866 68 G HN 0.644 nan 8.290 nan 0.000 0.548 69 I N 2.168 122.705 120.570 -0.054 0.000 2.371 69 I HA 0.538 4.708 4.170 -0.001 0.000 0.290 69 I C 1.082 177.188 176.117 -0.018 0.000 1.028 69 I CA 0.860 62.141 61.300 -0.032 0.000 1.345 69 I CB 0.632 38.606 38.000 -0.044 0.000 1.407 69 I HN 2.032 nan 8.210 nan 0.000 0.501 70 G N 3.921 112.719 108.800 -0.004 0.000 2.662 70 G HA2 -0.099 3.861 3.960 -0.001 0.000 0.686 70 G HA3 -0.099 3.861 3.960 -0.001 0.000 0.686 70 G C 0.547 175.449 174.900 0.002 0.000 1.271 70 G CA -0.454 44.646 45.100 -0.000 0.000 0.816 70 G HN 0.919 nan 8.290 nan 0.000 0.608 71 G N 0.219 109.018 108.800 -0.002 0.000 2.440 71 G HA2 0.067 4.026 3.960 -0.001 0.000 0.218 71 G HA3 0.067 4.026 3.960 -0.001 0.000 0.218 71 G C 0.120 175.020 174.900 0.001 0.000 1.154 71 G CA 2.120 47.217 45.100 -0.005 0.000 0.767 71 G HN 0.681 nan 8.290 nan 0.000 0.552 72 P HA -0.080 nan 4.420 nan 0.000 0.215 72 P C 2.305 179.627 177.300 0.037 0.000 1.157 72 P CA 1.765 64.864 63.100 -0.001 0.000 0.868 72 P CB -0.069 31.625 31.700 -0.010 0.000 0.788 73 S N -1.832 113.902 115.700 0.058 0.000 2.387 73 S HA -0.112 4.358 4.470 -0.001 0.000 0.226 73 S C 1.900 176.623 174.600 0.206 0.000 1.026 73 S CA 1.783 60.075 58.200 0.152 0.000 0.972 73 S CB -1.263 61.971 63.200 0.057 0.000 0.814 73 S HN 0.125 nan 8.310 nan 0.000 0.477 74 T N 1.805 116.418 114.554 0.098 0.000 2.720 74 T HA -0.122 4.228 4.350 -0.001 0.000 0.268 74 T C 2.192 176.883 174.700 -0.016 0.000 1.037 74 T CA 1.746 63.877 62.100 0.051 0.000 1.144 74 T CB -0.590 68.275 68.868 -0.005 0.000 0.864 74 T HN 0.718 nan 8.240 nan 0.000 0.444 75 S N 1.247 116.941 115.700 -0.011 0.000 2.399 75 S HA -0.046 4.424 4.470 -0.001 0.000 0.231 75 S C 2.063 176.654 174.600 -0.014 0.000 1.022 75 S CA 0.839 59.031 58.200 -0.012 0.000 0.983 75 S CB -0.756 62.531 63.200 0.145 0.000 0.803 75 S HN 0.511 nan 8.310 nan 0.000 0.480 76 I N 2.158 122.706 120.570 -0.037 0.000 2.202 76 I HA -0.096 4.074 4.170 -0.001 0.000 0.242 76 I C 3.098 179.076 176.117 -0.232 0.000 1.091 76 I CA 1.140 62.346 61.300 -0.157 0.000 1.368 76 I CB -0.652 37.157 38.000 -0.318 0.000 1.058 76 I HN 0.429 nan 8.210 nan 0.000 0.410 77 A N 0.318 123.001 122.820 -0.228 0.000 1.902 77 A HA -0.134 4.186 4.320 -0.001 0.000 0.217 77 A C 2.424 179.964 177.584 -0.074 0.000 1.181 77 A CA 1.614 53.523 52.037 -0.213 0.000 0.623 77 A CB -0.915 18.088 19.000 0.004 0.000 0.818 77 A HN 0.232 nan 8.150 nan 0.000 0.443 78 V N 0.180 120.016 119.914 -0.130 0.000 2.307 78 V HA -0.236 3.883 4.120 -0.001 0.000 0.245 78 V C 2.635 178.644 176.094 -0.140 0.000 1.045 78 V CA 2.435 64.561 62.300 -0.289 0.000 1.024 78 V CB -0.692 30.776 31.823 -0.592 0.000 0.651 78 V HN 0.764 nan 8.190 nan 0.000 0.449 79 E N 0.873 121.017 120.200 -0.093 0.000 2.051 79 E HA -0.244 4.106 4.350 -0.001 0.000 0.192 79 E C 2.080 178.699 176.600 0.031 0.000 0.991 79 E CA 1.998 58.396 56.400 -0.004 0.000 0.799 79 E CB -0.280 29.452 29.700 0.053 0.000 0.748 79 E HN 0.678 nan 8.360 nan 0.000 0.449 80 E N -0.171 120.031 120.200 0.004 0.000 2.107 80 E HA -0.077 4.273 4.350 -0.001 0.000 0.191 80 E C 2.280 178.899 176.600 0.031 0.000 0.982 80 E CA 0.830 57.232 56.400 0.002 0.000 0.809 80 E CB -0.106 29.569 29.700 -0.041 0.000 0.756 80 E HN 0.296 nan 8.360 nan 0.000 0.459 81 L N 0.749 122.022 121.223 0.083 0.000 2.046 81 L HA -0.197 4.143 4.340 -0.001 0.000 0.208 81 L C 2.601 179.572 176.870 0.168 0.000 1.077 81 L CA 1.056 55.986 54.840 0.149 0.000 0.747 81 L CB -0.470 41.767 42.059 0.297 0.000 0.896 81 L HN 0.146 nan 8.230 nan 0.000 0.432 82 A N -0.571 122.399 122.820 0.250 0.000 1.902 82 A HA -0.256 4.064 4.320 -0.001 0.000 0.217 82 A C 2.213 179.850 177.584 0.089 0.000 1.181 82 A CA 1.539 53.697 52.037 0.202 0.000 0.623 82 A CB -0.470 18.641 19.000 0.186 0.000 0.818 82 A HN 0.480 nan 8.150 nan 0.000 0.443 83 Q N -0.670 119.166 119.800 0.059 0.000 2.181 83 Q HA -0.091 4.249 4.340 -0.001 0.000 0.205 83 Q C 1.717 177.720 176.000 0.004 0.000 0.980 83 Q CA 1.347 57.163 55.803 0.022 0.000 0.862 83 Q CB -0.278 28.459 28.738 -0.002 0.000 0.905 83 Q HN 0.691 nan 8.270 nan 0.000 0.429 84 L N -1.478 119.749 121.223 0.007 0.000 2.554 84 L HA 0.114 4.454 4.340 -0.001 0.000 0.226 84 L C 1.206 178.070 176.870 -0.010 0.000 1.137 84 L CA 0.570 55.404 54.840 -0.009 0.000 0.863 84 L CB 0.289 42.342 42.059 -0.010 0.000 0.985 84 L HN 0.410 nan 8.230 nan 0.000 0.451 85 G N -0.573 108.226 108.800 -0.001 0.000 2.205 85 G HA2 -0.161 3.799 3.960 -0.001 0.000 0.180 85 G HA3 -0.161 3.799 3.960 -0.001 0.000 0.180 85 G C 0.185 175.061 174.900 -0.041 0.000 1.004 85 G CA -0.734 44.358 45.100 -0.014 0.000 0.670 85 G HN 0.033 nan 8.290 nan 0.000 0.496 86 I N 1.073 121.605 120.570 -0.063 0.000 2.588 86 I HA 0.362 4.532 4.170 -0.001 0.000 0.283 86 I C 1.263 177.278 176.117 -0.169 0.000 1.119 86 I CA 0.142 61.312 61.300 -0.216 0.000 1.419 86 I CB 1.064 38.801 38.000 -0.438 0.000 1.394 86 I HN 0.077 nan 8.210 nan 0.000 0.562 87 R N 2.757 123.130 120.500 -0.212 0.000 2.517 87 R HA 0.204 4.543 4.340 -0.001 0.000 0.265 87 R C -0.237 176.033 176.300 -0.050 0.000 0.921 87 R CA 0.193 56.266 56.100 -0.046 0.000 1.054 87 R CB 0.586 30.875 30.300 -0.018 0.000 1.340 87 R HN 0.538 nan 8.270 nan 0.000 0.551 88 T N 1.248 115.644 114.554 -0.265 0.000 2.881 88 T HA 0.598 4.948 4.350 -0.001 0.000 0.290 88 T C -1.106 173.381 174.700 -0.356 0.000 1.000 88 T CA -0.293 61.720 62.100 -0.144 0.000 0.978 88 T CB 1.358 70.171 68.868 -0.093 0.000 0.997 88 T HN -0.171 nan 8.240 nan 0.000 0.443 89 F N 2.528 122.472 119.950 -0.010 0.000 2.493 89 F HA 0.576 5.104 4.527 0.001 0.000 0.329 89 F C -0.324 175.469 175.800 -0.011 0.000 1.126 89 F CA -1.090 56.904 58.000 -0.010 0.000 0.937 89 F CB 1.395 40.385 39.000 -0.017 0.000 1.146 89 F HN 0.228 nan 8.300 nan 0.000 0.442 90 L N 4.120 125.420 121.223 0.128 0.000 2.318 90 L HA 0.537 4.877 4.340 -0.001 0.000 0.277 90 L C -0.124 176.791 176.870 0.075 0.000 1.008 90 L CA -0.943 53.942 54.840 0.074 0.000 0.846 90 L CB 1.377 43.450 42.059 0.023 0.000 1.220 90 L HN 0.460 nan 8.230 nan 0.000 0.423 91 R N 3.513 124.053 120.500 0.068 0.000 2.389 91 R HA 0.467 4.807 4.340 -0.001 0.000 0.295 91 R C -1.040 175.278 176.300 0.030 0.000 1.075 91 R CA -0.079 56.051 56.100 0.051 0.000 1.005 91 R CB 0.721 31.043 30.300 0.036 0.000 0.987 91 R HN 0.540 nan 8.270 nan 0.000 0.452 92 I N 3.497 124.083 120.570 0.026 0.000 2.447 92 I HA 0.732 4.902 4.170 -0.001 0.000 0.287 92 I C -0.602 175.524 176.117 0.016 0.000 1.023 92 I CA 0.007 61.317 61.300 0.016 0.000 1.083 92 I CB 1.967 39.971 38.000 0.006 0.000 1.245 92 I HN 0.716 nan 8.210 nan 0.000 0.434 93 G N 3.959 112.770 108.800 0.018 0.000 2.733 93 G HA2 0.721 4.680 3.960 -0.001 0.000 0.288 93 G HA3 0.721 4.680 3.960 -0.001 0.000 0.288 93 G C -1.222 173.692 174.900 0.023 0.000 1.373 93 G CA -0.478 44.633 45.100 0.019 0.000 0.895 93 G HN 0.637 nan 8.290 nan 0.000 0.479 94 T N -2.489 112.080 114.554 0.024 0.000 2.912 94 T HA 0.774 5.123 4.350 -0.001 0.000 0.288 94 T C -0.372 174.348 174.700 0.033 0.000 1.030 94 T CA -0.743 61.374 62.100 0.028 0.000 1.020 94 T CB 2.130 71.013 68.868 0.024 0.000 1.056 94 T HN 0.795 nan 8.240 nan 0.000 0.480 95 T N -0.153 114.421 114.554 0.033 0.000 2.792 95 T HA 0.693 5.043 4.350 -0.001 0.000 0.303 95 T C 0.213 174.931 174.700 0.029 0.000 1.310 95 T CA -0.109 62.012 62.100 0.034 0.000 1.007 95 T CB 1.273 70.157 68.868 0.027 0.000 1.335 95 T HN 1.081 nan 8.240 nan 0.000 0.504 96 G N 0.434 109.250 108.800 0.028 0.000 2.532 96 G HA2 0.757 4.716 3.960 -0.001 0.000 0.291 96 G HA3 0.757 4.716 3.960 -0.001 0.000 0.291 96 G C -0.652 174.252 174.900 0.005 0.000 1.349 96 G CA -0.120 44.991 45.100 0.018 0.000 1.038 96 G HN 1.062 nan 8.290 nan 0.000 0.518 97 A N -1.224 121.591 122.820 -0.007 0.000 2.498 97 A HA 0.611 4.931 4.320 -0.001 0.000 0.298 97 A C 0.214 177.779 177.584 -0.033 0.000 1.075 97 A CA -0.442 51.572 52.037 -0.038 0.000 0.714 97 A CB 1.295 20.257 19.000 -0.064 0.000 1.299 97 A HN 1.241 nan 8.150 nan 0.000 0.407 98 I N -2.406 118.126 120.570 -0.063 0.000 4.082 98 I HA 0.292 4.462 4.170 -0.001 0.000 0.337 98 I C -0.340 175.747 176.117 -0.051 0.000 1.352 98 I CA -0.123 61.151 61.300 -0.044 0.000 1.097 98 I CB 0.380 38.337 38.000 -0.073 0.000 1.048 98 I HN 0.322 nan 8.210 nan 0.000 0.393 99 Q N 2.818 122.572 119.800 -0.076 0.000 2.241 99 Q HA 0.367 4.707 4.340 -0.001 0.000 0.254 99 Q C -1.734 174.201 176.000 -0.108 0.000 0.917 99 Q CA -2.146 53.611 55.803 -0.077 0.000 0.919 99 Q CB 1.753 30.440 28.738 -0.084 0.000 1.237 99 Q HN 0.051 nan 8.270 nan 0.000 0.434 100 P HA -0.161 nan 4.420 nan 0.000 0.218 100 P C 0.128 177.191 177.300 -0.395 0.000 1.148 100 P CA 1.568 64.495 63.100 -0.287 0.000 0.822 100 P CB 0.278 31.743 31.700 -0.391 0.000 0.784 101 H N -1.463 117.582 119.070 -0.042 0.000 2.505 101 H HA 0.325 4.881 4.556 -0.001 0.000 0.289 101 H C 0.580 175.860 175.328 -0.081 0.000 1.052 101 H CA -0.351 55.678 56.048 -0.030 0.000 1.156 101 H CB -0.416 29.348 29.762 0.004 0.000 1.507 101 H HN 0.111 nan 8.280 nan 0.000 0.548 102 I N 1.945 122.450 120.570 -0.108 0.000 2.312 102 I HA 0.113 4.283 4.170 -0.001 0.000 0.290 102 I C -0.332 175.748 176.117 -0.061 0.000 1.008 102 I CA -0.620 60.545 61.300 -0.225 0.000 1.226 102 I CB 0.737 38.518 38.000 -0.365 0.000 1.371 102 I HN 0.260 nan 8.210 nan 0.000 0.468 103 N N 5.194 123.911 118.700 0.028 0.000 2.492 103 N HA 0.312 5.051 4.740 -0.001 0.000 0.289 103 N C -0.406 175.120 175.510 0.026 0.000 1.133 103 N CA -0.590 52.479 53.050 0.032 0.000 0.961 103 N CB 2.091 40.613 38.487 0.058 0.000 1.186 103 N HN 0.155 nan 8.380 nan 0.000 0.493 104 V N 1.019 120.939 119.914 0.011 0.000 2.644 104 V HA 0.164 4.284 4.120 -0.001 0.000 0.305 104 V C 1.547 177.640 176.094 -0.001 0.000 1.053 104 V CA 1.706 64.010 62.300 0.006 0.000 1.186 104 V CB 0.164 31.988 31.823 0.001 0.000 0.895 104 V HN 1.059 nan 8.190 nan 0.000 0.490 105 G N 3.703 112.497 108.800 -0.010 0.000 2.258 105 G HA2 -0.186 3.774 3.960 -0.001 0.000 0.233 105 G HA3 -0.186 3.774 3.960 -0.001 0.000 0.233 105 G C 0.000 174.874 174.900 -0.043 0.000 1.006 105 G CA 0.054 45.122 45.100 -0.054 0.000 0.620 105 G HN 0.670 nan 8.290 nan 0.000 0.511 106 D N 0.240 120.661 120.400 0.035 0.000 2.361 106 D HA 0.489 5.129 4.640 -0.001 0.000 0.239 106 D C 0.549 176.922 176.300 0.123 0.000 1.200 106 D CA 0.118 54.180 54.000 0.104 0.000 0.915 106 D CB 1.612 42.556 40.800 0.240 0.000 1.170 106 D HN 0.231 nan 8.370 nan 0.000 0.444 107 V N 1.609 121.612 119.914 0.149 0.000 2.513 107 V HA 0.368 4.488 4.120 -0.001 0.000 0.299 107 V C 0.022 176.197 176.094 0.135 0.000 1.035 107 V CA -0.751 61.631 62.300 0.136 0.000 0.889 107 V CB 1.446 33.349 31.823 0.133 0.000 0.988 107 V HN 0.261 nan 8.190 nan 0.000 0.440 108 L N 4.948 126.232 121.223 0.103 0.000 2.322 108 L HA 0.667 5.006 4.340 -0.001 0.000 0.281 108 L C -0.770 176.131 176.870 0.052 0.000 1.014 108 L CA -0.798 54.098 54.840 0.093 0.000 0.815 108 L CB 1.928 44.026 42.059 0.065 0.000 1.247 108 L HN 0.317 nan 8.230 nan 0.000 0.421 109 V N 1.650 121.590 119.914 0.043 0.000 2.384 109 V HA 0.330 4.450 4.120 -0.001 0.000 0.287 109 V C 0.172 176.277 176.094 0.019 0.000 1.020 109 V CA -0.424 61.886 62.300 0.018 0.000 0.850 109 V CB 1.881 33.704 31.823 -0.000 0.000 0.987 109 V HN 0.748 nan 8.190 nan 0.000 0.436 110 T N 3.246 117.806 114.554 0.010 0.000 2.743 110 T HA 0.221 4.570 4.350 -0.001 0.000 0.293 110 T C 1.288 175.996 174.700 0.013 0.000 0.945 110 T CA 0.114 62.218 62.100 0.007 0.000 1.030 110 T CB 1.230 70.096 68.868 -0.003 0.000 0.912 110 T HN 0.945 nan 8.240 nan 0.000 0.483 111 T N 0.489 115.055 114.554 0.020 0.000 3.009 111 T HA 0.508 4.857 4.350 -0.001 0.000 0.258 111 T C 0.722 175.439 174.700 0.028 0.000 1.063 111 T CA 0.240 62.363 62.100 0.038 0.000 1.139 111 T CB 0.177 69.078 68.868 0.054 0.000 0.890 111 T HN 0.787 nan 8.240 nan 0.000 0.471 112 A N -0.032 122.791 122.820 0.006 0.000 2.566 112 A HA 0.671 4.991 4.320 -0.001 0.000 0.290 112 A C -1.196 176.370 177.584 -0.030 0.000 1.071 112 A CA -0.865 51.168 52.037 -0.006 0.000 0.658 112 A CB 1.033 20.027 19.000 -0.009 0.000 1.285 112 A HN 0.189 nan 8.150 nan 0.000 0.427 113 S N -0.372 115.306 115.700 -0.037 0.000 2.526 113 S HA 0.598 5.068 4.470 -0.001 0.000 0.293 113 S C -0.442 174.101 174.600 -0.095 0.000 1.092 113 S CA -0.568 57.589 58.200 -0.071 0.000 0.980 113 S CB 1.716 64.883 63.200 -0.054 0.000 1.048 113 S HN 0.984 nan 8.310 nan 0.000 0.483 114 V N 3.180 122.984 119.914 -0.183 0.000 2.521 114 V HA 0.156 4.276 4.120 -0.001 0.000 0.286 114 V C 0.587 176.589 176.094 -0.154 0.000 1.034 114 V CA 0.060 62.213 62.300 -0.246 0.000 1.045 114 V CB -0.179 31.294 31.823 -0.584 0.000 0.974 114 V HN 0.700 nan 8.190 nan 0.000 0.480 115 R N 5.431 125.893 120.500 -0.064 0.000 2.891 115 R HA 0.332 4.672 4.340 -0.001 0.000 0.248 115 R C -0.092 176.237 176.300 0.048 0.000 1.439 115 R CA -0.132 55.972 56.100 0.007 0.000 1.288 115 R CB 0.028 30.358 30.300 0.050 0.000 1.212 115 R HN 0.666 nan 8.270 nan 0.000 0.605 116 L N 2.236 123.490 121.223 0.052 0.000 2.912 116 L HA 0.162 4.502 4.340 -0.001 0.000 0.240 116 L C 0.185 177.139 176.870 0.141 0.000 1.262 116 L CA -0.300 54.639 54.840 0.165 0.000 1.058 116 L CB -0.653 41.541 42.059 0.225 0.000 1.383 116 L HN 0.511 nan 8.230 nan 0.000 0.512 117 D N -1.413 119.046 120.400 0.098 0.000 2.553 117 D HA 0.326 4.966 4.640 -0.001 0.000 0.249 117 D C 0.685 177.036 176.300 0.085 0.000 1.062 117 D CA -0.352 53.693 54.000 0.075 0.000 1.085 117 D CB 1.883 42.709 40.800 0.043 0.000 1.350 117 D HN -0.070 nan 8.370 nan 0.000 0.575 118 G N -1.025 107.810 108.800 0.058 0.000 2.724 118 G HA2 0.230 4.190 3.960 -0.001 0.000 0.205 118 G HA3 0.230 4.190 3.960 -0.001 0.000 0.205 118 G C 1.295 176.206 174.900 0.017 0.000 1.112 118 G CA 0.618 45.757 45.100 0.065 0.000 0.793 118 G HN 0.615 nan 8.290 nan 0.000 0.526 119 A N 1.777 124.559 122.820 -0.063 0.000 1.969 119 A HA -0.005 4.314 4.320 -0.001 0.000 0.218 119 A C 2.676 180.342 177.584 0.136 0.000 1.169 119 A CA 2.376 54.327 52.037 -0.143 0.000 0.635 119 A CB -0.690 18.279 19.000 -0.051 0.000 0.810 119 A HN 0.717 nan 8.150 nan 0.000 0.445 120 S N 0.373 116.170 115.700 0.161 0.000 2.383 120 S HA -0.146 4.324 4.470 -0.001 0.000 0.229 120 S C 1.696 176.453 174.600 0.262 0.000 1.030 120 S CA 1.564 59.900 58.200 0.227 0.000 1.002 120 S CB -0.801 62.477 63.200 0.130 0.000 0.829 120 S HN 0.460 nan 8.310 nan 0.000 0.467 121 L N 0.799 122.156 121.223 0.223 0.000 2.456 121 L HA 0.013 4.353 4.340 -0.001 0.000 0.224 121 L C 2.295 179.264 176.870 0.164 0.000 1.148 121 L CA 0.987 55.941 54.840 0.189 0.000 0.825 121 L CB -0.726 41.436 42.059 0.171 0.000 0.937 121 L HN 0.501 nan 8.230 nan 0.000 0.450 122 H N -1.740 117.284 119.070 -0.076 0.000 2.551 122 H HA 0.024 4.579 4.556 -0.000 0.000 0.266 122 H C 1.297 176.264 175.328 -0.601 0.000 0.977 122 H CA 0.589 56.439 56.048 -0.331 0.000 1.163 122 H CB 0.400 29.904 29.762 -0.431 0.000 1.381 122 H HN 0.358 nan 8.280 nan 0.000 0.581 123 F N -0.212 119.765 119.950 0.045 0.000 2.667 123 F HA 0.435 4.962 4.527 -0.000 0.000 0.288 123 F C 0.881 176.594 175.800 -0.144 0.000 1.086 123 F CA 0.012 57.979 58.000 -0.055 0.000 1.297 123 F CB 1.022 39.976 39.000 -0.077 0.000 1.059 123 F HN -0.032 nan 8.300 nan 0.000 0.624 124 A N 0.303 123.144 122.820 0.036 0.000 2.589 124 A HA 0.606 4.926 4.320 -0.001 0.000 0.296 124 A C -2.812 174.790 177.584 0.029 0.000 1.062 124 A CA -1.379 50.606 52.037 -0.086 0.000 0.686 124 A CB 0.629 19.393 19.000 -0.392 0.000 1.282 124 A HN -0.177 nan 8.150 nan 0.000 0.404 125 P HA 0.131 nan 4.420 nan 0.000 0.272 125 P C 0.836 178.212 177.300 0.127 0.000 1.240 125 P CA -0.227 62.919 63.100 0.077 0.000 0.791 125 P CB 0.485 32.227 31.700 0.069 0.000 0.978 126 M N 1.612 121.276 119.600 0.107 0.000 2.195 126 M HA -0.206 4.273 4.480 -0.001 0.000 0.260 126 M C 1.460 177.835 176.300 0.125 0.000 1.066 126 M CA 1.971 57.339 55.300 0.113 0.000 1.089 126 M CB -1.274 31.379 32.600 0.087 0.000 1.377 126 M HN 0.319 nan 8.290 nan 0.000 0.411 127 E N -0.924 119.349 120.200 0.121 0.000 2.209 127 E HA -0.117 4.233 4.350 -0.001 0.000 0.196 127 E C 0.350 177.025 176.600 0.125 0.000 0.993 127 E CA 0.593 57.056 56.400 0.105 0.000 0.819 127 E CB -0.561 29.194 29.700 0.092 0.000 0.745 127 E HN 0.510 nan 8.360 nan 0.000 0.477 128 F N 2.562 122.532 119.950 0.033 0.000 2.443 128 F HA 0.198 4.725 4.527 -0.001 0.000 0.353 128 F C -2.063 173.753 175.800 0.028 0.000 1.101 128 F CA -3.036 54.983 58.000 0.032 0.000 1.226 128 F CB 0.682 39.707 39.000 0.041 0.000 1.140 128 F HN -0.152 nan 8.300 nan 0.000 0.557 129 P HA 0.172 nan 4.420 nan 0.000 0.281 129 P C -1.276 176.037 177.300 0.022 0.000 1.252 129 P CA -0.412 62.599 63.100 -0.148 0.000 0.778 129 P CB 1.279 32.827 31.700 -0.254 0.000 0.895 130 A N 3.987 126.852 122.820 0.075 0.000 3.037 130 A HA 0.281 4.600 4.320 -0.001 0.000 0.272 130 A C 0.234 177.843 177.584 0.040 0.000 1.723 130 A CA -0.310 51.781 52.037 0.091 0.000 1.413 130 A CB -0.932 18.102 19.000 0.056 0.000 1.112 130 A HN 0.470 nan 8.150 nan 0.000 0.606 131 V N 1.787 121.726 119.914 0.042 0.000 2.547 131 V HA 0.740 4.860 4.120 -0.001 0.000 0.299 131 V C 0.545 176.668 176.094 0.048 0.000 1.040 131 V CA -0.241 62.071 62.300 0.020 0.000 0.913 131 V CB 1.470 33.281 31.823 -0.021 0.000 0.992 131 V HN 0.916 nan 8.190 nan 0.000 0.449 132 A N 4.203 127.052 122.820 0.049 0.000 2.304 132 A HA 0.441 4.761 4.320 -0.001 0.000 0.271 132 A C 0.013 177.649 177.584 0.086 0.000 1.091 132 A CA -0.229 51.843 52.037 0.058 0.000 0.812 132 A CB 0.260 19.285 19.000 0.042 0.000 1.056 132 A HN 1.040 nan 8.150 nan 0.000 0.489 133 D N -0.200 120.250 120.400 0.084 0.000 2.414 133 D HA 0.134 4.774 4.640 -0.001 0.000 0.242 133 D C 0.509 176.886 176.300 0.128 0.000 1.129 133 D CA 0.001 54.065 54.000 0.106 0.000 0.885 133 D CB 0.186 41.036 40.800 0.084 0.000 1.198 133 D HN 0.353 nan 8.370 nan 0.000 0.437 134 F N 3.309 123.267 119.950 0.012 0.000 2.206 134 F HA 0.055 4.582 4.527 0.000 0.000 0.298 134 F C 2.078 177.882 175.800 0.007 0.000 1.090 134 F CA 1.259 59.263 58.000 0.006 0.000 1.323 134 F CB -0.349 38.653 39.000 0.003 0.000 1.028 134 F HN 0.516 nan 8.300 nan 0.000 0.492 135 A N -0.755 122.073 122.820 0.014 0.000 1.902 135 A HA -0.211 4.109 4.320 -0.001 0.000 0.217 135 A C 2.364 179.878 177.584 -0.115 0.000 1.181 135 A CA 1.824 53.821 52.037 -0.067 0.000 0.623 135 A CB -1.610 17.394 19.000 0.007 0.000 0.818 135 A HN 0.513 nan 8.150 nan 0.000 0.443 136 C N -1.249 118.010 119.300 -0.067 0.000 2.453 136 C HA -0.069 4.390 4.460 -0.001 0.000 0.277 136 C C 3.041 177.966 174.990 -0.109 0.000 1.262 136 C CA 1.514 60.495 59.018 -0.062 0.000 1.718 136 C CB -1.494 26.240 27.740 -0.010 0.000 2.031 136 C HN 0.639 nan 8.230 nan 0.000 0.480 137 T N 0.472 114.936 114.554 -0.150 0.000 2.746 137 T HA -0.160 4.190 4.350 -0.001 0.000 0.267 137 T C 1.816 176.358 174.700 -0.263 0.000 1.039 137 T CA 2.116 64.110 62.100 -0.176 0.000 1.142 137 T CB -0.494 68.276 68.868 -0.163 0.000 0.866 137 T HN 0.584 nan 8.240 nan 0.000 0.444 138 T N 1.965 116.258 114.554 -0.436 0.000 2.684 138 T HA -0.064 4.285 4.350 -0.001 0.000 0.267 138 T C 2.390 176.967 174.700 -0.206 0.000 1.036 138 T CA 1.276 63.135 62.100 -0.401 0.000 1.148 138 T CB -0.579 68.000 68.868 -0.482 0.000 0.863 138 T HN 0.437 nan 8.240 nan 0.000 0.436 139 A N 1.010 123.733 122.820 -0.161 0.000 1.902 139 A HA -0.009 4.311 4.320 -0.001 0.000 0.217 139 A C 2.307 179.839 177.584 -0.088 0.000 1.181 139 A CA 1.261 53.236 52.037 -0.102 0.000 0.623 139 A CB -0.831 18.122 19.000 -0.079 0.000 0.818 139 A HN 0.485 nan 8.150 nan 0.000 0.443 140 L N -0.753 120.416 121.223 -0.089 0.000 2.056 140 L HA -0.146 4.194 4.340 -0.001 0.000 0.207 140 L C 2.513 179.341 176.870 -0.070 0.000 1.078 140 L CA 1.052 55.850 54.840 -0.070 0.000 0.749 140 L CB -0.523 41.502 42.059 -0.057 0.000 0.901 140 L HN 0.243 nan 8.230 nan 0.000 0.433 141 V N -0.285 119.578 119.914 -0.083 0.000 2.427 141 V HA -0.237 3.882 4.120 -0.001 0.000 0.248 141 V C 2.318 178.373 176.094 -0.065 0.000 1.051 141 V CA 1.655 63.913 62.300 -0.070 0.000 1.048 141 V CB -0.416 31.359 31.823 -0.079 0.000 0.666 141 V HN 0.445 nan 8.190 nan 0.000 0.456 142 E N 0.196 120.351 120.200 -0.074 0.000 2.150 142 E HA -0.128 4.222 4.350 -0.001 0.000 0.193 142 E C 2.315 178.881 176.600 -0.056 0.000 0.985 142 E CA 1.144 57.508 56.400 -0.060 0.000 0.814 142 E CB -0.263 29.400 29.700 -0.062 0.000 0.752 142 E HN 0.602 nan 8.360 nan 0.000 0.466 143 A N 1.514 124.296 122.820 -0.063 0.000 1.898 143 A HA -0.064 4.256 4.320 -0.001 0.000 0.216 143 A C 2.399 179.937 177.584 -0.076 0.000 1.181 143 A CA 1.477 53.474 52.037 -0.067 0.000 0.620 143 A CB -0.561 18.396 19.000 -0.070 0.000 0.819 143 A HN 0.282 nan 8.150 nan 0.000 0.442 144 A N -0.133 122.644 122.820 -0.072 0.000 1.908 144 A HA -0.190 4.130 4.320 -0.001 0.000 0.218 144 A C 2.128 179.685 177.584 -0.045 0.000 1.181 144 A CA 1.859 53.855 52.037 -0.068 0.000 0.627 144 A CB -0.424 18.550 19.000 -0.043 0.000 0.818 144 A HN 0.518 nan 8.150 nan 0.000 0.445 145 K N 0.131 120.507 120.400 -0.040 0.000 2.097 145 K HA -0.102 4.217 4.320 -0.001 0.000 0.205 145 K C 2.291 178.876 176.600 -0.026 0.000 1.050 145 K CA 1.434 57.704 56.287 -0.028 0.000 0.938 145 K CB -0.206 32.276 32.500 -0.029 0.000 0.718 145 K HN 0.667 nan 8.250 nan 0.000 0.442 146 S N 1.239 116.918 115.700 -0.035 0.000 2.507 146 S HA -0.096 4.374 4.470 -0.001 0.000 0.235 146 S C 1.659 176.242 174.600 -0.029 0.000 0.988 146 S CA 0.865 59.047 58.200 -0.031 0.000 0.944 146 S CB -0.552 62.626 63.200 -0.037 0.000 0.762 146 S HN 0.474 nan 8.310 nan 0.000 0.526 147 I N -3.682 116.867 120.570 -0.035 0.000 4.050 147 I HA 0.614 4.784 4.170 -0.001 0.000 0.327 147 I C 1.026 177.163 176.117 0.033 0.000 1.473 147 I CA -0.069 61.219 61.300 -0.020 0.000 1.124 147 I CB 0.054 38.009 38.000 -0.075 0.000 1.129 147 I HN 0.212 nan 8.210 nan 0.000 0.428 148 G N 1.944 110.760 108.800 0.026 0.000 2.198 148 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.260 148 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.260 148 G C 0.445 175.395 174.900 0.084 0.000 1.025 148 G CA 0.157 45.282 45.100 0.042 0.000 0.769 148 G HN 1.001 nan 8.290 nan 0.000 0.507 149 A N -0.355 122.544 122.820 0.132 0.000 2.425 149 A HA 0.642 4.962 4.320 -0.001 0.000 0.242 149 A C 0.904 178.525 177.584 0.061 0.000 1.077 149 A CA 0.995 53.158 52.037 0.211 0.000 0.781 149 A CB 0.377 19.614 19.000 0.396 0.000 1.020 149 A HN 0.826 nan 8.150 nan 0.000 0.494 150 T N 2.685 117.253 114.554 0.023 0.000 2.727 150 T HA 0.410 4.760 4.350 -0.001 0.000 0.295 150 T C 0.007 174.639 174.700 -0.114 0.000 0.915 150 T CA 0.435 62.499 62.100 -0.060 0.000 1.066 150 T CB -0.017 68.827 68.868 -0.039 0.000 0.891 150 T HN 0.608 nan 8.240 nan 0.000 0.516 151 T N 4.821 119.253 114.554 -0.204 0.000 2.797 151 T HA 0.354 4.704 4.350 -0.001 0.000 0.279 151 T C -0.436 174.051 174.700 -0.356 0.000 0.991 151 T CA -0.739 61.259 62.100 -0.170 0.000 0.979 151 T CB 0.664 69.489 68.868 -0.072 0.000 0.943 151 T HN 0.515 nan 8.240 nan 0.000 0.444 152 H N 1.526 120.608 119.070 0.020 0.000 2.466 152 H HA 0.535 5.090 4.556 -0.000 0.000 0.338 152 H C -0.829 174.505 175.328 0.010 0.000 1.091 152 H CA -0.529 55.528 56.048 0.016 0.000 1.207 152 H CB 1.710 31.482 29.762 0.017 0.000 1.466 152 H HN 0.268 nan 8.280 nan 0.000 0.493 153 V N 2.519 122.495 119.914 0.102 0.000 2.409 153 V HA 0.702 4.821 4.120 -0.001 0.000 0.291 153 V C 0.551 176.682 176.094 0.062 0.000 1.020 153 V CA -0.310 62.027 62.300 0.061 0.000 0.848 153 V CB 1.339 33.183 31.823 0.036 0.000 0.990 153 V HN 1.094 nan 8.190 nan 0.000 0.430 154 G N 3.177 112.004 108.800 0.046 0.000 2.356 154 G HA2 0.412 4.371 3.960 -0.001 0.000 0.281 154 G HA3 0.412 4.371 3.960 -0.001 0.000 0.281 154 G C -1.517 173.388 174.900 0.007 0.000 1.246 154 G CA -0.415 44.704 45.100 0.031 0.000 0.889 154 G HN 0.505 nan 8.290 nan 0.000 0.486 155 V N 0.784 120.691 119.914 -0.011 0.000 2.509 155 V HA 0.666 4.785 4.120 -0.001 0.000 0.284 155 V C 0.286 176.332 176.094 -0.080 0.000 1.047 155 V CA -0.135 62.140 62.300 -0.042 0.000 0.952 155 V CB 1.341 33.137 31.823 -0.046 0.000 0.988 155 V HN 0.778 nan 8.190 nan 0.000 0.469 156 T N 3.398 117.892 114.554 -0.101 0.000 2.885 156 T HA 0.689 5.039 4.350 -0.001 0.000 0.285 156 T C -0.147 174.430 174.700 -0.205 0.000 1.019 156 T CA -0.309 61.711 62.100 -0.133 0.000 1.010 156 T CB 1.707 70.527 68.868 -0.079 0.000 1.022 156 T HN 0.912 nan 8.240 nan 0.000 0.466 157 A N 1.900 124.546 122.820 -0.289 0.000 2.274 157 A HA 0.669 4.989 4.320 -0.001 0.000 0.309 157 A C 0.172 177.680 177.584 -0.126 0.000 1.226 157 A CA -0.535 51.284 52.037 -0.363 0.000 0.853 157 A CB 0.649 19.246 19.000 -0.673 0.000 1.146 157 A HN 0.627 nan 8.150 nan 0.000 0.518 158 S N 1.948 117.589 115.700 -0.098 0.000 2.498 158 S HA 0.542 5.012 4.470 -0.001 0.000 0.324 158 S C -0.231 174.369 174.600 0.001 0.000 1.071 158 S CA -0.331 57.855 58.200 -0.025 0.000 1.113 158 S CB 0.468 63.650 63.200 -0.032 0.000 0.976 158 S HN 0.983 nan 8.310 nan 0.000 0.462 159 S N 3.266 118.971 115.700 0.007 0.000 2.472 159 S HA 0.368 4.838 4.470 -0.001 0.000 0.303 159 S C 0.390 174.970 174.600 -0.034 0.000 1.099 159 S CA -0.614 57.568 58.200 -0.031 0.000 1.077 159 S CB 1.193 64.312 63.200 -0.135 0.000 1.031 159 S HN 0.724 nan 8.310 nan 0.000 0.487 160 D N 2.038 122.427 120.400 -0.018 0.000 2.371 160 D HA 0.099 4.738 4.640 -0.001 0.000 0.221 160 D C 0.750 177.038 176.300 -0.020 0.000 0.986 160 D CA 0.842 54.840 54.000 -0.003 0.000 0.899 160 D CB 0.195 41.013 40.800 0.030 0.000 0.902 160 D HN 0.717 nan 8.370 nan 0.000 0.530 161 T N -4.116 110.392 114.554 -0.077 0.000 2.906 161 T HA 0.292 4.642 4.350 -0.001 0.000 0.295 161 T C 0.480 175.114 174.700 -0.109 0.000 1.075 161 T CA -0.879 61.186 62.100 -0.058 0.000 1.005 161 T CB 1.176 70.006 68.868 -0.064 0.000 1.136 161 T HN -0.123 nan 8.240 nan 0.000 0.498 162 F N 0.023 119.833 119.950 -0.234 0.000 2.416 162 F HA 0.201 4.728 4.527 -0.001 0.000 0.296 162 F C 0.992 176.456 175.800 -0.560 0.000 1.099 162 F CA 0.748 58.492 58.000 -0.427 0.000 1.427 162 F CB 0.005 38.692 39.000 -0.522 0.000 1.079 162 F HN 0.691 nan 8.300 nan 0.000 0.536 163 Y N 0.381 120.632 120.300 -0.081 0.000 2.435 163 Y HA 0.156 4.706 4.550 -0.000 0.000 0.251 163 Y C -0.558 175.165 175.900 -0.294 0.000 1.077 163 Y CA 0.285 58.290 58.100 -0.157 0.000 1.243 163 Y CB -1.753 36.703 38.460 -0.007 0.000 1.107 163 Y HN -0.235 nan 8.280 nan 0.000 0.496 164 P HA -0.061 nan 4.420 nan 0.000 0.219 164 P C 1.450 178.464 177.300 -0.477 0.000 1.150 164 P CA 2.027 64.997 63.100 -0.217 0.000 0.814 164 P CB -0.183 31.464 31.700 -0.088 0.000 0.787 165 G N -0.015 108.395 108.800 -0.650 0.000 2.509 165 G HA2 -0.195 3.765 3.960 -0.001 0.000 0.218 165 G HA3 -0.195 3.765 3.960 -0.001 0.000 0.218 165 G C 1.349 175.737 174.900 -0.852 0.000 1.124 165 G CA 0.285 44.693 45.100 -1.153 0.000 0.776 165 G HN 0.362 nan 8.290 nan 0.000 0.547 166 Q N -0.651 118.679 119.800 -0.783 0.000 2.188 166 Q HA 0.210 4.550 4.340 -0.001 0.000 0.212 166 Q C 0.103 175.760 176.000 -0.572 0.000 0.846 166 Q CA -0.286 54.840 55.803 -1.128 0.000 0.989 166 Q CB 0.455 28.422 28.738 -1.286 0.000 1.114 166 Q HN 0.568 nan 8.270 nan 0.000 0.488 167 E N 1.586 121.565 120.200 -0.369 0.000 2.328 167 E HA -0.242 4.107 4.350 -0.001 0.000 0.233 167 E C -0.939 175.469 176.600 -0.320 0.000 1.219 167 E CA 0.147 56.386 56.400 -0.268 0.000 0.717 167 E CB -0.312 29.378 29.700 -0.015 0.000 1.210 167 E HN 0.351 nan 8.360 nan 0.000 0.381 168 R N 0.063 120.371 120.500 -0.319 0.000 2.265 168 R HA 0.169 4.509 4.340 -0.001 0.000 0.314 168 R C 0.252 176.419 176.300 -0.223 0.000 1.053 168 R CA -0.081 55.923 56.100 -0.160 0.000 0.931 168 R CB 0.426 30.703 30.300 -0.038 0.000 1.024 168 R HN 0.205 nan 8.270 nan 0.000 0.457 169 Y N 0.250 120.577 120.300 0.046 0.000 2.444 169 Y HA -0.006 4.544 4.550 -0.001 0.000 0.249 169 Y C 0.678 176.597 175.900 0.031 0.000 1.134 169 Y CA -0.318 57.802 58.100 0.034 0.000 1.261 169 Y CB 0.491 38.963 38.460 0.020 0.000 1.143 169 Y HN 0.545 nan 8.280 nan 0.000 0.523 170 D N 1.332 121.835 120.400 0.172 0.000 2.688 170 D HA 0.058 4.698 4.640 -0.001 0.000 0.228 170 D C 0.125 176.464 176.300 0.064 0.000 1.116 170 D CA 0.245 54.318 54.000 0.122 0.000 1.023 170 D CB -0.302 40.578 40.800 0.133 0.000 1.100 170 D HN 0.236 nan 8.370 nan 0.000 0.487 171 T N -3.535 111.029 114.554 0.017 0.000 2.812 171 T HA 0.202 4.551 4.350 -0.001 0.000 0.294 171 T C 0.793 175.486 174.700 -0.011 0.000 1.159 171 T CA -0.969 61.088 62.100 -0.071 0.000 1.008 171 T CB 1.060 69.863 68.868 -0.107 0.000 1.289 171 T HN 0.095 nan 8.240 nan 0.000 0.514 172 Y N 1.676 121.902 120.300 -0.124 0.000 2.069 172 Y HA -0.218 4.332 4.550 -0.001 0.000 0.278 172 Y C 2.731 178.609 175.900 -0.037 0.000 1.175 172 Y CA 2.929 60.984 58.100 -0.075 0.000 1.134 172 Y CB -0.283 38.126 38.460 -0.085 0.000 0.965 172 Y HN 0.773 nan 8.280 nan 0.000 0.498 173 S N -1.191 114.434 115.700 -0.125 0.000 2.458 173 S HA 0.155 4.625 4.470 -0.001 0.000 0.223 173 S C 1.824 176.370 174.600 -0.091 0.000 1.019 173 S CA 0.578 58.670 58.200 -0.180 0.000 0.937 173 S CB -0.333 62.857 63.200 -0.016 0.000 0.788 173 S HN 1.011 nan 8.310 nan 0.000 0.511 174 G N 1.678 110.468 108.800 -0.017 0.000 2.166 174 G HA2 -0.331 3.629 3.960 -0.001 0.000 0.260 174 G HA3 -0.331 3.629 3.960 -0.001 0.000 0.260 174 G C 0.021 175.017 174.900 0.160 0.000 0.986 174 G CA 0.502 45.645 45.100 0.072 0.000 0.683 174 G HN 0.883 nan 8.290 nan 0.000 0.527 175 R N -0.558 119.999 120.500 0.095 0.000 2.589 175 R HA 0.689 5.029 4.340 -0.001 0.000 0.293 175 R C -0.942 175.390 176.300 0.054 0.000 0.963 175 R CA -0.668 55.502 56.100 0.117 0.000 0.905 175 R CB 1.848 32.188 30.300 0.067 0.000 1.144 175 R HN 0.129 nan 8.270 nan 0.000 0.459 176 V N 4.610 124.571 119.914 0.078 0.000 2.487 176 V HA 0.235 4.354 4.120 -0.001 0.000 0.298 176 V C 0.086 176.241 176.094 0.103 0.000 1.028 176 V CA -0.915 61.387 62.300 0.005 0.000 0.860 176 V CB 1.655 33.370 31.823 -0.179 0.000 0.991 176 V HN 0.688 nan 8.190 nan 0.000 0.427 177 V N 5.882 125.870 119.914 0.123 0.000 2.901 177 V HA 0.035 4.154 4.120 -0.001 0.000 0.307 177 V C 1.881 178.033 176.094 0.097 0.000 1.084 177 V CA 0.758 63.128 62.300 0.117 0.000 1.184 177 V CB 0.872 32.777 31.823 0.136 0.000 0.941 177 V HN 0.982 nan 8.190 nan 0.000 0.493 178 R N 3.666 124.195 120.500 0.047 0.000 2.119 178 R HA -0.231 4.109 4.340 -0.001 0.000 0.246 178 R C 2.272 178.550 176.300 -0.037 0.000 1.146 178 R CA 2.536 58.645 56.100 0.015 0.000 0.962 178 R CB -0.348 29.951 30.300 -0.001 0.000 0.863 178 R HN 0.837 nan 8.270 nan 0.000 0.442 179 R N -0.638 119.794 120.500 -0.114 0.000 2.117 179 R HA -0.167 4.173 4.340 -0.001 0.000 0.243 179 R C 1.333 177.389 176.300 -0.406 0.000 1.143 179 R CA 2.021 57.931 56.100 -0.317 0.000 0.968 179 R CB -0.195 29.801 30.300 -0.507 0.000 0.863 179 R HN 0.328 nan 8.270 nan 0.000 0.444 180 F N 0.218 120.190 119.950 0.037 0.000 2.721 180 F HA 0.268 4.795 4.527 -0.000 0.000 0.301 180 F C 0.324 176.135 175.800 0.018 0.000 1.096 180 F CA -0.473 57.549 58.000 0.037 0.000 1.308 180 F CB 0.499 39.520 39.000 0.035 0.000 1.086 180 F HN -0.281 nan 8.300 nan 0.000 0.587 181 K N 0.903 121.395 120.400 0.153 0.000 2.412 181 K HA 0.243 4.563 4.320 -0.001 0.000 0.284 181 K C 1.121 177.773 176.600 0.088 0.000 1.046 181 K CA 0.826 57.206 56.287 0.154 0.000 0.999 181 K CB 0.294 32.873 32.500 0.132 0.000 0.941 181 K HN 0.356 nan 8.250 nan 0.000 0.474 182 G N 1.834 110.699 108.800 0.109 0.000 2.179 182 G HA2 -0.354 3.605 3.960 -0.001 0.000 0.260 182 G HA3 -0.354 3.605 3.960 -0.001 0.000 0.260 182 G C 0.996 175.865 174.900 -0.053 0.000 0.977 182 G CA 0.787 45.904 45.100 0.029 0.000 0.641 182 G HN 0.681 nan 8.290 nan 0.000 0.533 183 S N -0.506 115.175 115.700 -0.031 0.000 2.383 183 S HA 0.027 4.497 4.470 -0.001 0.000 0.227 183 S C 2.278 176.700 174.600 -0.297 0.000 1.026 183 S CA 1.682 59.745 58.200 -0.228 0.000 0.981 183 S CB -0.299 62.948 63.200 0.080 0.000 0.818 183 S HN 0.678 nan 8.310 nan 0.000 0.472 184 M N 1.605 121.248 119.600 0.071 0.000 2.117 184 M HA -0.129 4.351 4.480 -0.001 0.000 0.262 184 M C 2.502 178.832 176.300 0.050 0.000 1.065 184 M CA 2.115 57.537 55.300 0.203 0.000 1.114 184 M CB -0.309 32.468 32.600 0.295 0.000 1.361 184 M HN 0.464 nan 8.290 nan 0.000 0.408 185 E N 0.696 120.893 120.200 -0.005 0.000 2.085 185 E HA -0.257 4.093 4.350 -0.001 0.000 0.194 185 E C 1.489 178.042 176.600 -0.079 0.000 0.994 185 E CA 1.939 58.324 56.400 -0.025 0.000 0.801 185 E CB -0.258 29.428 29.700 -0.024 0.000 0.743 185 E HN 0.697 nan 8.360 nan 0.000 0.453 186 E N -0.323 119.750 120.200 -0.212 0.000 2.051 186 E HA -0.168 4.182 4.350 -0.001 0.000 0.192 186 E C 2.072 178.567 176.600 -0.175 0.000 0.991 186 E CA 1.586 57.813 56.400 -0.289 0.000 0.799 186 E CB -0.378 29.012 29.700 -0.516 0.000 0.748 186 E HN 0.443 nan 8.360 nan 0.000 0.449 187 W N 1.356 122.663 121.300 0.010 0.000 2.363 187 W HA -0.168 4.492 4.660 -0.000 0.000 0.296 187 W C 2.557 179.043 176.519 -0.055 0.000 1.212 187 W CA 0.323 57.647 57.345 -0.036 0.000 1.260 187 W CB -0.181 29.220 29.460 -0.099 0.000 1.131 187 W HN 0.160 nan 8.180 nan 0.000 0.530 188 Q N 0.783 120.667 119.800 0.140 0.000 2.061 188 Q HA -0.228 4.111 4.340 -0.001 0.000 0.204 188 Q C 2.413 178.445 176.000 0.052 0.000 0.984 188 Q CA 2.100 57.941 55.803 0.064 0.000 0.846 188 Q CB -0.434 28.325 28.738 0.035 0.000 0.902 188 Q HN 0.271 nan 8.270 nan 0.000 0.421 189 A N 0.085 122.927 122.820 0.038 0.000 2.067 189 A HA -0.115 4.205 4.320 -0.001 0.000 0.219 189 A C 1.774 179.386 177.584 0.048 0.000 1.158 189 A CA 1.157 53.212 52.037 0.029 0.000 0.661 189 A CB -0.316 18.687 19.000 0.005 0.000 0.801 189 A HN 0.434 nan 8.150 nan 0.000 0.452 190 M N -1.337 118.312 119.600 0.083 0.000 2.561 190 M HA 0.180 4.659 4.480 -0.001 0.000 0.238 190 M C 1.292 177.642 176.300 0.084 0.000 1.131 190 M CA 0.732 56.093 55.300 0.102 0.000 1.046 190 M CB 0.275 32.985 32.600 0.183 0.000 1.532 190 M HN 0.593 nan 8.290 nan 0.000 0.497 191 G N 0.767 109.607 108.800 0.066 0.000 2.143 191 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.249 191 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.249 191 G C 0.060 174.972 174.900 0.020 0.000 0.981 191 G CA -0.225 44.899 45.100 0.040 0.000 0.665 191 G HN 0.310 nan 8.290 nan 0.000 0.528 192 V N 1.726 121.656 119.914 0.026 0.000 2.599 192 V HA 0.186 4.306 4.120 -0.001 0.000 0.300 192 V C 1.878 177.924 176.094 -0.079 0.000 1.034 192 V CA 1.097 63.371 62.300 -0.042 0.000 1.115 192 V CB 1.185 32.966 31.823 -0.070 0.000 0.934 192 V HN 0.405 nan 8.190 nan 0.000 0.485 193 M N 3.218 122.760 119.600 -0.097 0.000 2.236 193 M HA 0.090 4.570 4.480 -0.001 0.000 0.266 193 M C 0.659 176.881 176.300 -0.130 0.000 1.070 193 M CA 1.086 56.326 55.300 -0.100 0.000 1.137 193 M CB -0.018 32.541 32.600 -0.069 0.000 1.378 193 M HN 0.963 nan 8.290 nan 0.000 0.426 194 N N -1.780 116.814 118.700 -0.176 0.000 3.185 194 N HA 0.137 4.877 4.740 -0.001 0.000 0.238 194 N C -2.003 173.359 175.510 -0.247 0.000 1.451 194 N CA -0.669 52.281 53.050 -0.167 0.000 0.888 194 N CB 1.078 39.523 38.487 -0.069 0.000 1.413 194 N HN -0.097 nan 8.380 nan 0.000 0.511 195 Y N -0.084 120.168 120.300 -0.081 0.000 2.361 195 Y HA 0.490 5.040 4.550 -0.001 0.000 0.332 195 Y C 0.488 176.334 175.900 -0.090 0.000 1.101 195 Y CA -0.026 58.009 58.100 -0.109 0.000 1.137 195 Y CB 1.468 39.844 38.460 -0.140 0.000 1.207 195 Y HN 0.789 nan 8.280 nan 0.000 0.463 196 E N -0.152 120.104 120.200 0.093 0.000 2.368 196 E HA 0.502 4.851 4.350 -0.001 0.000 0.257 196 E C -0.956 175.661 176.600 0.029 0.000 1.022 196 E CA -0.727 55.702 56.400 0.048 0.000 0.886 196 E CB 1.092 30.810 29.700 0.029 0.000 1.740 196 E HN 0.463 nan 8.360 nan 0.000 0.456 197 M N -0.625 118.987 119.600 0.020 0.000 2.289 197 M HA 0.320 4.800 4.480 -0.001 0.000 0.335 197 M C 0.048 176.351 176.300 0.004 0.000 0.961 197 M CA 0.237 55.544 55.300 0.010 0.000 1.018 197 M CB 0.657 33.268 32.600 0.019 0.000 1.678 197 M HN 0.496 nan 8.290 nan 0.000 0.589 198 E N -0.367 119.834 120.200 0.002 0.000 2.474 198 E HA 0.062 4.412 4.350 -0.001 0.000 0.215 198 E C 1.863 178.452 176.600 -0.018 0.000 0.867 198 E CA 0.586 56.982 56.400 -0.006 0.000 1.135 198 E CB 0.408 30.108 29.700 -0.001 0.000 1.147 198 E HN 0.315 nan 8.360 nan 0.000 0.534 199 S N 0.571 116.261 115.700 -0.015 0.000 2.406 199 S HA 0.005 4.475 4.470 -0.001 0.000 0.228 199 S C 2.200 176.785 174.600 -0.026 0.000 1.020 199 S CA 0.733 58.920 58.200 -0.021 0.000 0.965 199 S CB -0.132 63.059 63.200 -0.017 0.000 0.798 199 S HN 0.210 nan 8.310 nan 0.000 0.488 200 A N 1.954 124.762 122.820 -0.019 0.000 1.908 200 A HA -0.049 4.271 4.320 -0.001 0.000 0.218 200 A C 2.422 180.000 177.584 -0.010 0.000 1.181 200 A CA 2.190 54.223 52.037 -0.007 0.000 0.627 200 A CB -1.688 17.314 19.000 0.004 0.000 0.818 200 A HN 0.575 nan 8.150 nan 0.000 0.445 201 T N 0.013 114.552 114.554 -0.026 0.000 2.701 201 T HA -0.117 4.233 4.350 -0.001 0.000 0.263 201 T C 1.872 176.477 174.700 -0.160 0.000 1.040 201 T CA 1.449 63.512 62.100 -0.061 0.000 1.147 201 T CB -0.438 68.403 68.868 -0.045 0.000 0.865 201 T HN 0.336 nan 8.240 nan 0.000 0.426 202 L N 1.092 122.233 121.223 -0.138 0.000 1.989 202 L HA -0.036 4.303 4.340 -0.001 0.000 0.211 202 L C 2.181 178.950 176.870 -0.168 0.000 1.071 202 L CA 1.735 56.463 54.840 -0.188 0.000 0.749 202 L CB -0.715 41.272 42.059 -0.120 0.000 0.890 202 L HN 0.247 nan 8.230 nan 0.000 0.431 203 L N -1.445 119.728 121.223 -0.082 0.000 2.056 203 L HA -0.162 4.178 4.340 -0.001 0.000 0.207 203 L C 2.341 179.207 176.870 -0.007 0.000 1.078 203 L CA 1.580 56.402 54.840 -0.029 0.000 0.749 203 L CB -1.091 40.972 42.059 0.007 0.000 0.901 203 L HN 0.288 nan 8.230 nan 0.000 0.433 204 T N 0.599 115.146 114.554 -0.012 0.000 2.777 204 T HA -0.197 4.153 4.350 -0.001 0.000 0.266 204 T C 1.874 176.501 174.700 -0.121 0.000 1.040 204 T CA 1.845 63.968 62.100 0.038 0.000 1.141 204 T CB -0.212 68.699 68.868 0.073 0.000 0.868 204 T HN 0.435 nan 8.240 nan 0.000 0.444 205 M N 0.223 119.614 119.600 -0.349 0.000 2.229 205 M HA -0.012 4.467 4.480 -0.001 0.000 0.264 205 M C 2.217 178.293 176.300 -0.373 0.000 1.063 205 M CA 1.515 56.412 55.300 -0.672 0.000 1.114 205 M CB -1.059 30.694 32.600 -1.411 0.000 1.387 205 M HN 0.178 nan 8.290 nan 0.000 0.420 206 C N 1.369 120.514 119.300 -0.259 0.000 2.486 206 C HA 0.185 4.645 4.460 -0.001 0.000 0.279 206 C C 3.268 178.251 174.990 -0.012 0.000 1.302 206 C CA 0.924 59.862 59.018 -0.133 0.000 1.720 206 C CB -1.134 26.547 27.740 -0.097 0.000 2.030 206 C HN 0.761 nan 8.230 nan 0.000 0.490 207 A N 1.002 123.852 122.820 0.050 0.000 2.070 207 A HA -0.113 4.206 4.320 -0.001 0.000 0.220 207 A C 2.124 179.835 177.584 0.212 0.000 1.159 207 A CA 2.061 54.205 52.037 0.179 0.000 0.656 207 A CB -0.525 18.658 19.000 0.304 0.000 0.800 207 A HN 0.708 nan 8.150 nan 0.000 0.453 208 S N -2.045 113.664 115.700 0.015 0.000 2.540 208 S HA 0.198 4.668 4.470 -0.001 0.000 0.218 208 S C 0.853 175.420 174.600 -0.057 0.000 0.977 208 S CA 0.100 58.207 58.200 -0.155 0.000 0.918 208 S CB 0.111 62.980 63.200 -0.552 0.000 0.806 208 S HN 0.614 nan 8.310 nan 0.000 0.496 209 Q N 0.432 120.224 119.800 -0.013 0.000 2.086 209 Q HA 0.354 4.693 4.340 -0.001 0.000 0.220 209 Q C 0.575 176.597 176.000 0.036 0.000 0.792 209 Q CA 0.019 55.828 55.803 0.011 0.000 1.062 209 Q CB 1.074 29.812 28.738 0.001 0.000 1.198 209 Q HN 0.622 nan 8.270 nan 0.000 0.466 210 G N 1.511 110.343 108.800 0.052 0.000 2.198 210 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.260 210 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.260 210 G C -0.148 174.797 174.900 0.075 0.000 1.025 210 G CA 0.233 45.371 45.100 0.064 0.000 0.769 210 G HN 0.259 nan 8.290 nan 0.000 0.507 211 L N -0.775 120.498 121.223 0.083 0.000 2.334 211 L HA 0.670 5.009 4.340 -0.001 0.000 0.272 211 L C 0.956 177.906 176.870 0.133 0.000 1.020 211 L CA -1.167 53.753 54.840 0.134 0.000 0.812 211 L CB 1.392 43.557 42.059 0.175 0.000 1.264 211 L HN 0.047 nan 8.230 nan 0.000 0.439 212 R N 1.511 122.106 120.500 0.159 0.000 2.312 212 R HA 0.765 5.105 4.340 -0.001 0.000 0.311 212 R C -0.789 175.616 176.300 0.175 0.000 1.004 212 R CA -0.489 55.687 56.100 0.127 0.000 0.902 212 R CB 1.669 32.019 30.300 0.082 0.000 1.073 212 R HN 0.720 nan 8.270 nan 0.000 0.457 213 A N 1.498 124.392 122.820 0.123 0.000 2.475 213 A HA 0.836 5.155 4.320 -0.001 0.000 0.301 213 A C -0.744 176.881 177.584 0.069 0.000 1.059 213 A CA -0.641 51.468 52.037 0.119 0.000 0.710 213 A CB 2.236 21.280 19.000 0.074 0.000 1.288 213 A HN 0.765 nan 8.150 nan 0.000 0.408 214 G N -0.319 108.517 108.800 0.061 0.000 2.694 214 G HA2 0.689 4.649 3.960 -0.001 0.000 0.290 214 G HA3 0.689 4.649 3.960 -0.001 0.000 0.290 214 G C -1.153 173.764 174.900 0.027 0.000 1.386 214 G CA -0.426 44.692 45.100 0.029 0.000 0.872 214 G HN 1.197 nan 8.290 nan 0.000 0.475 215 M N 1.045 120.653 119.600 0.013 0.000 2.371 215 M HA 0.681 5.160 4.480 -0.001 0.000 0.287 215 M C -2.030 174.274 176.300 0.007 0.000 1.149 215 M CA -0.793 54.514 55.300 0.013 0.000 0.929 215 M CB 2.325 34.932 32.600 0.011 0.000 1.683 215 M HN 0.685 nan 8.290 nan 0.000 0.470 216 V N 3.863 123.782 119.914 0.009 0.000 2.876 216 V HA 1.043 5.162 4.120 -0.001 0.000 0.312 216 V C -1.510 174.595 176.094 0.018 0.000 1.085 216 V CA 0.000 62.306 62.300 0.010 0.000 0.945 216 V CB 2.008 33.830 31.823 -0.001 0.000 1.017 216 V HN 1.092 nan 8.190 nan 0.000 0.428 217 A N 3.691 126.528 122.820 0.029 0.000 2.539 217 A HA 0.921 5.240 4.320 -0.001 0.000 0.296 217 A C -0.250 177.365 177.584 0.053 0.000 1.073 217 A CA -0.152 51.906 52.037 0.035 0.000 0.700 217 A CB 1.867 20.884 19.000 0.029 0.000 1.296 217 A HN 1.560 nan 8.150 nan 0.000 0.405 218 G N -0.081 108.752 108.800 0.055 0.000 2.367 218 G HA2 0.534 4.494 3.960 -0.001 0.000 0.314 218 G HA3 0.534 4.494 3.960 -0.001 0.000 0.314 218 G C -0.669 174.261 174.900 0.049 0.000 1.130 218 G CA -0.379 44.763 45.100 0.070 0.000 0.864 218 G HN 0.897 nan 8.290 nan 0.000 0.486 219 V N 3.429 123.372 119.914 0.047 0.000 2.432 219 V HA 0.176 4.295 4.120 -0.001 0.000 0.271 219 V C 1.243 177.349 176.094 0.021 0.000 1.046 219 V CA -0.156 62.162 62.300 0.030 0.000 0.945 219 V CB 0.867 32.706 31.823 0.027 0.000 0.992 219 V HN 0.778 nan 8.190 nan 0.000 0.471 220 I N 3.805 124.387 120.570 0.020 0.000 4.181 220 I HA 0.444 4.614 4.170 -0.001 0.000 0.331 220 I C 0.321 176.447 176.117 0.015 0.000 1.312 220 I CA 0.065 61.374 61.300 0.016 0.000 1.146 220 I CB 1.105 39.116 38.000 0.019 0.000 1.074 220 I HN 0.455 nan 8.210 nan 0.000 0.402 221 V N -1.230 118.693 119.914 0.015 0.000 3.216 221 V HA 0.640 4.760 4.120 -0.001 0.000 0.302 221 V C -1.795 174.302 176.094 0.006 0.000 1.286 221 V CA -0.671 61.637 62.300 0.013 0.000 1.048 221 V CB 1.860 33.696 31.823 0.021 0.000 1.081 221 V HN 0.281 nan 8.190 nan 0.000 0.442 222 N N 1.085 119.786 118.700 0.001 0.000 2.571 222 N HA 0.454 5.193 4.740 -0.001 0.000 0.286 222 N C 0.486 175.994 175.510 -0.003 0.000 1.138 222 N CA -0.504 52.542 53.050 -0.007 0.000 0.859 222 N CB 2.319 40.793 38.487 -0.022 0.000 1.414 222 N HN 0.798 nan 8.380 nan 0.000 0.529 223 R N 0.519 121.021 120.500 0.005 0.000 2.083 223 R HA -0.100 4.240 4.340 -0.001 0.000 0.237 223 R C 1.348 177.652 176.300 0.006 0.000 1.137 223 R CA 1.943 58.050 56.100 0.012 0.000 0.951 223 R CB -0.291 30.023 30.300 0.024 0.000 0.851 223 R HN 0.483 nan 8.270 nan 0.000 0.434 224 T N -0.093 114.460 114.554 -0.003 0.000 3.163 224 T HA -0.039 4.311 4.350 -0.001 0.000 0.260 224 T C 1.376 176.056 174.700 -0.033 0.000 1.156 224 T CA 0.864 62.955 62.100 -0.016 0.000 1.072 224 T CB 0.064 68.916 68.868 -0.027 0.000 0.937 224 T HN 0.267 nan 8.240 nan 0.000 0.528 225 Q N -0.700 119.083 119.800 -0.028 0.000 2.431 225 Q HA 0.268 4.607 4.340 -0.001 0.000 0.244 225 Q C 0.231 176.221 176.000 -0.016 0.000 0.880 225 Q CA -0.040 55.743 55.803 -0.032 0.000 0.954 225 Q CB 0.681 29.397 28.738 -0.036 0.000 1.105 225 Q HN 0.497 nan 8.270 nan 0.000 0.558 231 A N 0.905 123.727 122.820 0.004 0.000 2.067 231 A HA -0.319 4.000 4.320 -0.001 0.000 0.218 231 A C 1.645 179.229 177.584 -0.000 0.000 1.395 231 A CA 2.688 54.726 52.037 0.002 0.000 0.821 231 A CB -1.271 17.730 19.000 0.001 0.000 0.822 231 A HN 0.689 nan 8.150 nan 0.000 0.502 232 E N -1.320 118.880 120.200 -0.001 0.000 2.208 232 E HA -0.125 4.224 4.350 -0.001 0.000 0.193 232 E C 2.200 178.798 176.600 -0.003 0.000 0.988 232 E CA 1.436 57.835 56.400 -0.002 0.000 0.828 232 E CB -0.161 29.538 29.700 -0.003 0.000 0.763 232 E HN 0.870 nan 8.360 nan 0.000 0.478 233 T N -0.486 114.066 114.554 -0.004 0.000 2.777 233 T HA -0.207 4.142 4.350 -0.001 0.000 0.266 233 T C 1.972 176.669 174.700 -0.004 0.000 1.040 233 T CA 1.184 63.279 62.100 -0.007 0.000 1.141 233 T CB -0.309 68.555 68.868 -0.007 0.000 0.868 233 T HN 0.108 nan 8.240 nan 0.000 0.444 234 M N 0.540 120.141 119.600 0.001 0.000 2.080 234 M HA -0.133 4.347 4.480 -0.001 0.000 0.260 234 M C 2.257 178.560 176.300 0.005 0.000 1.068 234 M CA 1.690 56.993 55.300 0.005 0.000 1.109 234 M CB -0.225 32.378 32.600 0.006 0.000 1.342 234 M HN 0.075 nan 8.290 nan 0.000 0.405 235 K N 0.095 120.496 120.400 0.002 0.000 2.063 235 K HA -0.233 4.087 4.320 -0.001 0.000 0.208 235 K C 1.907 178.511 176.600 0.008 0.000 1.048 235 K CA 1.790 58.078 56.287 0.002 0.000 0.928 235 K CB -0.557 31.942 32.500 -0.002 0.000 0.713 235 K HN 0.481 nan 8.250 nan 0.000 0.442 236 Q N 0.474 120.277 119.800 0.005 0.000 2.050 236 Q HA -0.101 4.238 4.340 -0.001 0.000 0.202 236 Q C 1.801 177.815 176.000 0.023 0.000 0.980 236 Q CA 2.259 58.067 55.803 0.008 0.000 0.840 236 Q CB -0.194 28.538 28.738 -0.011 0.000 0.898 236 Q HN 0.243 nan 8.270 nan 0.000 0.424 237 T N 0.966 115.527 114.554 0.012 0.000 2.737 237 T HA -0.121 4.229 4.350 -0.001 0.000 0.265 237 T C 1.395 176.139 174.700 0.074 0.000 1.038 237 T CA 1.151 63.269 62.100 0.029 0.000 1.144 237 T CB -0.282 68.593 68.868 0.011 0.000 0.866 237 T HN 0.325 nan 8.240 nan 0.000 0.434 238 E N 1.215 121.440 120.200 0.042 0.000 2.055 238 E HA -0.231 4.119 4.350 -0.001 0.000 0.209 238 E C 2.487 179.111 176.600 0.041 0.000 1.036 238 E CA 1.714 58.133 56.400 0.032 0.000 0.849 238 E CB -0.702 29.005 29.700 0.011 0.000 0.767 238 E HN 0.453 nan 8.360 nan 0.000 0.461 239 S N -0.029 115.695 115.700 0.040 0.000 2.402 239 S HA -0.242 4.228 4.470 -0.001 0.000 0.233 239 S C 1.987 176.624 174.600 0.062 0.000 1.030 239 S CA 1.616 59.837 58.200 0.036 0.000 1.003 239 S CB -0.329 62.891 63.200 0.033 0.000 0.813 239 S HN 0.374 nan 8.310 nan 0.000 0.477 240 H N 0.408 119.472 119.070 -0.011 0.000 2.276 240 H HA 0.034 4.590 4.556 -0.000 0.000 0.301 240 H C 2.386 177.709 175.328 -0.010 0.000 1.073 240 H CA 1.500 57.542 56.048 -0.009 0.000 1.311 240 H CB -0.523 29.237 29.762 -0.004 0.000 1.379 240 H HN 0.540 nan 8.280 nan 0.000 0.494 241 A N 0.534 123.397 122.820 0.071 0.000 1.972 241 A HA -0.093 4.227 4.320 -0.001 0.000 0.219 241 A C 2.749 180.312 177.584 -0.035 0.000 1.169 241 A CA 1.364 53.402 52.037 0.002 0.000 0.635 241 A CB -0.761 18.268 19.000 0.048 0.000 0.810 241 A HN 0.303 nan 8.150 nan 0.000 0.446 242 V N 0.078 119.978 119.914 -0.023 0.000 2.295 242 V HA -0.272 3.848 4.120 -0.001 0.000 0.246 242 V C 2.500 178.561 176.094 -0.055 0.000 1.049 242 V CA 2.349 64.628 62.300 -0.035 0.000 1.024 242 V CB -0.625 31.180 31.823 -0.030 0.000 0.648 242 V HN 0.650 nan 8.190 nan 0.000 0.447 243 K N -0.187 120.170 120.400 -0.072 0.000 2.063 243 K HA -0.189 4.131 4.320 -0.001 0.000 0.208 243 K C 2.066 178.602 176.600 -0.106 0.000 1.048 243 K CA 1.825 58.058 56.287 -0.090 0.000 0.928 243 K CB -0.252 32.179 32.500 -0.115 0.000 0.713 243 K HN 0.420 nan 8.250 nan 0.000 0.442 244 I N 0.007 120.494 120.570 -0.140 0.000 2.252 244 I HA -0.242 3.927 4.170 -0.001 0.000 0.245 244 I C 2.270 178.341 176.117 -0.077 0.000 1.102 244 I CA 0.755 61.980 61.300 -0.124 0.000 1.385 244 I CB -0.144 37.770 38.000 -0.143 0.000 1.064 244 I HN 0.052 nan 8.210 nan 0.000 0.414 245 V N 0.334 120.212 119.914 -0.059 0.000 2.515 245 V HA -0.176 3.944 4.120 -0.001 0.000 0.250 245 V C 2.261 178.331 176.094 -0.039 0.000 1.058 245 V CA 1.516 63.792 62.300 -0.040 0.000 1.064 245 V CB 0.213 32.021 31.823 -0.025 0.000 0.675 245 V HN 0.214 nan 8.190 nan 0.000 0.461 246 V N -0.115 119.773 119.914 -0.044 0.000 2.488 246 V HA -0.124 3.996 4.120 -0.001 0.000 0.246 246 V C 2.472 178.542 176.094 -0.040 0.000 1.046 246 V CA 1.927 64.204 62.300 -0.038 0.000 1.053 246 V CB -0.466 31.334 31.823 -0.038 0.000 0.679 246 V HN 0.633 nan 8.190 nan 0.000 0.458 247 E N 1.129 121.299 120.200 -0.049 0.000 2.106 247 E HA -0.150 4.200 4.350 -0.001 0.000 0.192 247 E C 2.106 178.678 176.600 -0.047 0.000 0.984 247 E CA 1.608 57.979 56.400 -0.048 0.000 0.806 247 E CB -0.417 29.248 29.700 -0.058 0.000 0.750 247 E HN 0.494 nan 8.360 nan 0.000 0.458 248 A N 0.876 123.666 122.820 -0.050 0.000 1.902 248 A HA -0.034 4.286 4.320 -0.001 0.000 0.217 248 A C 2.474 180.033 177.584 -0.042 0.000 1.181 248 A CA 2.066 54.074 52.037 -0.049 0.000 0.623 248 A CB -1.105 17.865 19.000 -0.050 0.000 0.818 248 A HN 0.384 nan 8.150 nan 0.000 0.443 249 A N 0.083 122.880 122.820 -0.038 0.000 1.908 249 A HA -0.225 4.094 4.320 -0.001 0.000 0.218 249 A C 2.203 179.767 177.584 -0.034 0.000 1.181 249 A CA 1.669 53.685 52.037 -0.036 0.000 0.627 249 A CB -0.546 18.433 19.000 -0.033 0.000 0.818 249 A HN 0.589 nan 8.150 nan 0.000 0.445 250 R N -0.653 119.827 120.500 -0.032 0.000 2.105 250 R HA -0.147 4.193 4.340 -0.001 0.000 0.239 250 R C 2.219 178.502 176.300 -0.028 0.000 1.135 250 R CA 1.687 57.770 56.100 -0.028 0.000 0.967 250 R CB -0.324 29.959 30.300 -0.027 0.000 0.861 250 R HN 0.533 nan 8.270 nan 0.000 0.442 251 R N 0.312 120.792 120.500 -0.033 0.000 2.236 251 R HA 0.041 4.381 4.340 -0.001 0.000 0.208 251 R C 1.669 177.950 176.300 -0.030 0.000 1.036 251 R CA 0.638 56.719 56.100 -0.032 0.000 1.001 251 R CB 0.062 30.339 30.300 -0.039 0.000 0.896 251 R HN 0.213 nan 8.270 nan 0.000 0.464 252 L N 0.515 121.719 121.223 -0.032 0.000 2.640 252 L HA 0.202 4.542 4.340 -0.001 0.000 0.230 252 L C 0.585 177.437 176.870 -0.030 0.000 1.123 252 L CA -0.165 54.657 54.840 -0.031 0.000 0.900 252 L CB 0.143 42.181 42.059 -0.035 0.000 1.146 252 L HN 0.045 nan 8.230 nan 0.000 0.484 253 L N 0.000 121.205 121.223 -0.029 0.000 2.949 253 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 253 L CA 0.000 54.823 54.840 -0.029 0.000 0.813 253 L CB 0.000 42.043 42.059 -0.027 0.000 0.961 253 L HN 0.000 nan 8.230 nan 0.000 0.502