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 1ys1_1_X DATA FIRST_RESID 1 DATA SEQUENCE ADNYAATRYP IILVHGLTGT DKYAGVLEYW YGIQEDLQQR GATVYVANLS DATA SEQUENCE GFQSDDGPNG RGEQLLAYVK TVLAATGATK VNLVGHSQGG LTSRYVAAVA DATA SEQUENCE PDLVASVTTI GTPHRGSEFA DFVQGVLAYD PTGLSSTVIA AFVNVFGILT DATA SEQUENCE SSSNNTNQDA LAALKTLTTA QAATYNQNYP SAGLGAPGSc QTGAPTETVG DATA SEQUENCE GNTHLLYSWA GTAIQPTISV GGVTGATDTS TIPLVDPANA LDPSTLALFG DATA SEQUENCE TGTVMVNRGS GQNDGVVSKc SALYGQVLST SYKWNHLDEI NQLLGVRGAN DATA SEQUENCE AEDPVAVIRT HANRLKLAGV 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.588 177.584 0.007 0.000 1.274 1 A CA 0.000 52.038 52.037 0.001 0.000 0.836 1 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 2 D N -0.171 120.242 120.400 0.021 0.000 3.103 2 D HA 0.340 4.970 4.640 -0.017 0.000 0.337 2 D C -0.802 175.528 176.300 0.050 0.000 1.356 2 D CA -0.421 53.600 54.000 0.034 0.000 0.951 2 D CB 0.227 41.050 40.800 0.039 0.000 1.438 2 D HN 0.133 nan 8.370 nan 0.000 0.562 3 N N -0.991 117.747 118.700 0.063 0.000 2.328 3 N HA 0.073 4.803 4.740 -0.017 0.000 0.247 3 N C 0.236 175.797 175.510 0.084 0.000 1.165 3 N CA -0.189 52.893 53.050 0.054 0.000 0.873 3 N CB -0.084 38.417 38.487 0.023 0.000 1.125 3 N HN 0.326 nan 8.380 nan 0.000 0.513 4 Y N 1.707 122.000 120.300 -0.010 0.000 2.193 4 Y HA -0.184 4.355 4.550 -0.017 0.000 0.285 4 Y C 1.763 177.656 175.900 -0.012 0.000 1.166 4 Y CA 1.750 59.845 58.100 -0.009 0.000 1.181 4 Y CB 0.152 38.609 38.460 -0.004 0.000 0.976 4 Y HN 0.143 nan 8.280 nan 0.000 0.520 5 A N -0.386 122.434 122.820 -0.001 0.000 2.423 5 A HA 0.621 4.931 4.320 -0.017 0.000 0.246 5 A C 0.910 178.454 177.584 -0.067 0.000 1.278 5 A CA 0.187 52.174 52.037 -0.084 0.000 0.903 5 A CB -0.987 18.022 19.000 0.015 0.000 0.997 5 A HN 0.371 nan 8.150 nan 0.000 0.510 6 A N 1.221 124.009 122.820 -0.053 0.000 2.451 6 A HA 0.517 4.827 4.320 -0.017 0.000 0.266 6 A C 0.756 178.299 177.584 -0.068 0.000 1.119 6 A CA 0.587 52.597 52.037 -0.045 0.000 0.786 6 A CB -0.439 18.542 19.000 -0.031 0.000 1.061 6 A HN 0.657 nan 8.150 nan 0.000 0.503 7 T N -0.166 114.353 114.554 -0.058 0.000 2.940 7 T HA 0.485 4.825 4.350 -0.017 0.000 0.288 7 T C 1.040 175.684 174.700 -0.092 0.000 1.033 7 T CA -0.696 61.366 62.100 -0.063 0.000 1.033 7 T CB 1.521 70.372 68.868 -0.028 0.000 1.079 7 T HN 0.657 nan 8.240 nan 0.000 0.496 8 R N -0.242 120.161 120.500 -0.160 0.000 2.081 8 R HA -0.010 4.320 4.340 -0.017 0.000 0.235 8 R C -0.395 175.645 176.300 -0.433 0.000 1.131 8 R CA 1.084 56.970 56.100 -0.356 0.000 0.960 8 R CB -0.130 29.838 30.300 -0.553 0.000 0.856 8 R HN 0.683 nan 8.270 nan 0.000 0.436 9 Y N 0.322 120.623 120.300 0.002 0.000 2.409 9 Y HA 0.416 4.955 4.550 -0.017 0.000 0.339 9 Y C -2.079 173.827 175.900 0.009 0.000 1.033 9 Y CA -3.596 54.507 58.100 0.004 0.000 1.094 9 Y CB 1.149 39.613 38.460 0.006 0.000 1.210 9 Y HN 0.046 nan 8.280 nan 0.000 0.456 10 P HA 0.066 nan 4.420 nan 0.000 0.267 10 P C -0.471 176.900 177.300 0.117 0.000 1.200 10 P CA 0.288 63.470 63.100 0.137 0.000 0.772 10 P CB 0.610 32.396 31.700 0.144 0.000 0.855 11 I N 3.392 124.020 120.570 0.097 0.000 2.365 11 I HA 0.279 4.439 4.170 -0.017 0.000 0.291 11 I C 0.436 176.595 176.117 0.070 0.000 1.004 11 I CA -0.281 61.053 61.300 0.056 0.000 1.311 11 I CB 0.486 38.492 38.000 0.009 0.000 1.401 11 I HN 0.107 nan 8.210 nan 0.000 0.491 12 I N 7.077 127.671 120.570 0.039 0.000 2.389 12 I HA 0.322 4.482 4.170 -0.017 0.000 0.288 12 I C -0.415 175.655 176.117 -0.078 0.000 0.999 12 I CA -0.575 60.755 61.300 0.051 0.000 1.129 12 I CB 1.386 39.452 38.000 0.109 0.000 1.288 12 I HN 0.315 nan 8.210 nan 0.000 0.444 13 L N 6.947 128.031 121.223 -0.232 0.000 2.305 13 L HA 0.447 4.777 4.340 -0.017 0.000 0.281 13 L C -0.499 176.254 176.870 -0.194 0.000 1.085 13 L CA -0.682 53.809 54.840 -0.582 0.000 0.813 13 L CB 1.214 42.431 42.059 -1.403 0.000 1.157 13 L HN 0.301 nan 8.230 nan 0.000 0.436 14 V N 2.323 122.292 119.914 0.091 0.000 2.380 14 V HA 0.196 4.306 4.120 -0.017 0.000 0.286 14 V C -0.132 176.113 176.094 0.251 0.000 1.015 14 V CA -0.898 61.466 62.300 0.106 0.000 0.834 14 V CB 0.907 32.726 31.823 -0.007 0.000 1.009 14 V HN 0.833 nan 8.190 nan 0.000 0.428 15 H N 2.560 121.667 119.070 0.063 0.000 2.730 15 H HA 0.726 5.278 4.556 -0.006 0.000 0.376 15 H C 0.604 175.750 175.328 -0.302 0.000 1.299 15 H CA 0.389 56.124 56.048 -0.521 0.000 1.447 15 H CB 0.800 29.737 29.762 -1.375 0.000 1.493 15 H HN 0.616 nan 8.280 nan 0.000 0.619 16 G N 0.168 108.941 108.800 -0.044 0.000 2.890 16 G HA2 0.346 4.296 3.960 -0.017 0.000 0.189 16 G HA3 0.346 4.296 3.960 -0.017 0.000 0.189 16 G C -0.651 174.289 174.900 0.067 0.000 1.342 16 G CA -0.889 44.217 45.100 0.010 0.000 1.026 16 G HN 0.759 nan 8.290 nan 0.000 0.579 17 L N 0.795 122.014 121.223 -0.006 0.000 2.543 17 L HA 0.244 4.574 4.340 -0.017 0.000 0.285 17 L C 1.805 178.616 176.870 -0.099 0.000 1.236 17 L CA 2.351 57.119 54.840 -0.119 0.000 0.871 17 L CB 0.235 42.261 42.059 -0.055 0.000 1.121 17 L HN 1.456 nan 8.230 nan 0.000 0.501 18 T N -0.042 114.209 114.554 -0.506 0.000 7.776 18 T HA -0.178 4.162 4.350 -0.017 0.000 0.302 18 T C 0.692 175.376 174.700 -0.027 0.000 2.093 18 T CA 0.877 62.821 62.100 -0.260 0.000 3.360 18 T CB -2.478 66.575 68.868 0.308 0.000 1.793 18 T HN 1.367 nan 8.240 nan 0.000 1.076 19 G N -0.197 108.501 108.800 -0.170 0.000 2.543 19 G HA2 0.594 4.544 3.960 -0.017 0.000 0.290 19 G HA3 0.594 4.544 3.960 -0.017 0.000 0.290 19 G C -0.196 173.984 174.900 -1.199 0.000 1.310 19 G CA 0.317 45.054 45.100 -0.604 0.000 1.025 19 G HN 1.438 nan 8.290 nan 0.000 0.502 20 T N -2.559 111.005 114.554 -1.651 0.000 2.717 20 T HA 0.194 4.534 4.350 -0.017 0.000 0.315 20 T C 0.377 174.668 174.700 -0.681 0.000 1.746 20 T CA 0.516 61.989 62.100 -1.045 0.000 1.001 20 T CB 0.976 69.462 68.868 -0.637 0.000 1.673 20 T HN 0.591 nan 8.240 nan 0.000 0.498 21 D N 1.228 121.461 120.400 -0.279 0.000 2.117 21 D HA -0.013 4.617 4.640 -0.017 0.000 0.197 21 D C 0.245 176.532 176.300 -0.022 0.000 0.987 21 D CA 1.177 55.145 54.000 -0.055 0.000 0.829 21 D CB 0.168 40.963 40.800 -0.008 0.000 0.961 21 D HN 0.531 nan 8.370 nan 0.000 0.460 22 K N -0.284 120.054 120.400 -0.102 0.000 2.637 22 K HA 0.200 4.510 4.320 -0.017 0.000 0.248 22 K C -1.414 175.146 176.600 -0.067 0.000 0.971 22 K CA -0.655 55.624 56.287 -0.012 0.000 0.858 22 K CB 1.652 34.169 32.500 0.027 0.000 1.170 22 K HN -0.076 nan 8.250 nan 0.000 0.443 23 Y N 1.346 121.646 120.300 -0.001 0.000 2.650 23 Y HA -0.044 4.480 4.550 -0.045 0.000 0.331 23 Y C 1.291 177.164 175.900 -0.046 0.000 1.165 23 Y CA 1.142 59.218 58.100 -0.040 0.000 1.473 23 Y CB 0.598 39.050 38.460 -0.015 0.000 1.224 23 Y HN 0.906 nan 8.280 nan 0.000 0.533 24 A N 2.964 125.812 122.820 0.046 0.000 2.826 24 A HA -0.182 4.128 4.320 -0.017 0.000 0.274 24 A C 1.744 179.333 177.584 0.009 0.000 1.443 24 A CA 1.255 53.296 52.037 0.006 0.000 0.833 24 A CB -2.122 16.887 19.000 0.015 0.000 1.023 24 A HN 2.109 nan 8.150 nan 0.000 0.600 25 G N -4.380 104.422 108.800 0.003 0.000 2.166 25 G HA2 -0.156 3.794 3.960 -0.017 0.000 0.260 25 G HA3 -0.156 3.794 3.960 -0.017 0.000 0.260 25 G C 0.940 175.859 174.900 0.031 0.000 0.986 25 G CA 1.236 46.341 45.100 0.007 0.000 0.683 25 G HN 1.617 nan 8.290 nan 0.000 0.527 26 V N -1.008 118.942 119.914 0.059 0.000 3.058 26 V HA 0.429 4.539 4.120 -0.017 0.000 0.233 26 V C 0.789 176.950 176.094 0.112 0.000 1.255 26 V CA 1.038 63.381 62.300 0.070 0.000 1.267 26 V CB 0.519 32.377 31.823 0.058 0.000 1.049 26 V HN 0.377 nan 8.190 nan 0.000 0.486 27 L N 1.984 123.303 121.223 0.161 0.000 2.255 27 L HA 0.452 4.782 4.340 -0.017 0.000 0.289 27 L C 0.158 177.202 176.870 0.291 0.000 1.046 27 L CA -0.048 54.925 54.840 0.222 0.000 0.816 27 L CB 0.454 42.619 42.059 0.177 0.000 1.197 27 L HN 0.269 nan 8.230 nan 0.000 0.427 28 E N 3.419 123.781 120.200 0.269 0.000 2.465 28 E HA -0.134 4.206 4.350 -0.017 0.000 0.260 28 E C -0.020 176.791 176.600 0.352 0.000 0.980 28 E CA 0.528 57.089 56.400 0.269 0.000 0.927 28 E CB 0.597 30.413 29.700 0.193 0.000 0.934 28 E HN 0.674 nan 8.360 nan 0.000 0.459 29 Y N 3.493 123.903 120.300 0.183 0.000 2.145 29 Y HA -0.175 4.360 4.550 -0.025 0.000 0.286 29 Y C 0.280 176.154 175.900 -0.043 0.000 1.145 29 Y CA 1.340 59.491 58.100 0.085 0.000 1.148 29 Y CB 0.229 38.640 38.460 -0.082 0.000 0.981 29 Y HN 0.553 nan 8.280 nan 0.000 0.507 30 W N 0.781 122.261 121.300 0.299 0.000 2.085 30 W HA 0.169 4.820 4.660 -0.015 0.000 0.392 30 W C -0.840 175.738 176.519 0.098 0.000 0.862 30 W CA -0.832 56.609 57.345 0.160 0.000 1.542 30 W CB -0.901 28.656 29.460 0.162 0.000 1.672 30 W HN -0.034 nan 8.180 nan 0.000 0.309 31 Y N 2.418 122.763 120.300 0.075 0.000 2.650 31 Y HA 0.278 4.816 4.550 -0.020 0.000 0.342 31 Y C 1.457 177.387 175.900 0.051 0.000 1.110 31 Y CA 1.305 59.428 58.100 0.038 0.000 1.438 31 Y CB 0.333 38.764 38.460 -0.047 0.000 1.181 31 Y HN 0.699 nan 8.280 nan 0.000 0.526 32 G N 4.866 113.464 108.800 -0.338 0.000 2.189 32 G HA2 -0.361 3.589 3.960 -0.017 0.000 0.267 32 G HA3 -0.361 3.589 3.960 -0.017 0.000 0.267 32 G C 0.953 175.821 174.900 -0.053 0.000 0.975 32 G CA 0.756 45.710 45.100 -0.244 0.000 0.644 32 G HN 0.712 nan 8.290 nan 0.000 0.537 33 I N -0.093 120.504 120.570 0.045 0.000 2.400 33 I HA -0.034 4.126 4.170 -0.017 0.000 0.248 33 I C 2.638 178.772 176.117 0.028 0.000 1.109 33 I CA 1.588 62.938 61.300 0.083 0.000 1.425 33 I CB -0.245 37.880 38.000 0.209 0.000 1.094 33 I HN 0.370 nan 8.210 nan 0.000 0.425 34 Q N 1.196 121.003 119.800 0.012 0.000 2.096 34 Q HA -0.276 4.054 4.340 -0.017 0.000 0.204 34 Q C 1.961 177.936 176.000 -0.042 0.000 0.982 34 Q CA 1.932 57.711 55.803 -0.039 0.000 0.850 34 Q CB 0.124 28.834 28.738 -0.047 0.000 0.901 34 Q HN 0.427 nan 8.270 nan 0.000 0.422 35 E N 0.684 120.860 120.200 -0.041 0.000 2.051 35 E HA -0.202 4.138 4.350 -0.017 0.000 0.192 35 E C 1.542 178.125 176.600 -0.029 0.000 0.991 35 E CA 1.598 57.971 56.400 -0.045 0.000 0.799 35 E CB -0.171 29.493 29.700 -0.061 0.000 0.748 35 E HN 0.482 nan 8.360 nan 0.000 0.449 36 D N -0.114 120.277 120.400 -0.016 0.000 2.097 36 D HA -0.137 4.493 4.640 -0.017 0.000 0.195 36 D C 1.780 178.091 176.300 0.018 0.000 0.989 36 D CA 0.987 54.990 54.000 0.005 0.000 0.827 36 D CB -0.027 40.786 40.800 0.021 0.000 0.966 36 D HN 0.073 nan 8.370 nan 0.000 0.456 37 L N -0.080 121.152 121.223 0.015 0.000 2.046 37 L HA -0.186 4.144 4.340 -0.017 0.000 0.208 37 L C 2.674 179.544 176.870 0.000 0.000 1.077 37 L CA 1.201 56.051 54.840 0.017 0.000 0.747 37 L CB -0.480 41.577 42.059 -0.003 0.000 0.896 37 L HN 0.189 nan 8.230 nan 0.000 0.432 38 Q N -0.719 119.067 119.800 -0.023 0.000 2.124 38 Q HA -0.277 4.053 4.340 -0.017 0.000 0.202 38 Q C 2.192 178.182 176.000 -0.016 0.000 0.977 38 Q CA 1.376 57.159 55.803 -0.034 0.000 0.850 38 Q CB -0.093 28.611 28.738 -0.057 0.000 0.901 38 Q HN 0.330 nan 8.270 nan 0.000 0.429 39 Q N 0.441 120.236 119.800 -0.009 0.000 2.291 39 Q HA -0.107 4.223 4.340 -0.017 0.000 0.206 39 Q C 0.777 176.786 176.000 0.015 0.000 0.976 39 Q CA 1.157 56.959 55.803 -0.002 0.000 0.875 39 Q CB 0.340 29.076 28.738 -0.004 0.000 0.927 39 Q HN 0.048 nan 8.270 nan 0.000 0.450 40 R N -1.207 119.313 120.500 0.034 0.000 2.515 40 R HA 0.333 4.663 4.340 -0.017 0.000 0.294 40 R C 0.667 177.001 176.300 0.057 0.000 1.021 40 R CA 0.498 56.641 56.100 0.071 0.000 1.081 40 R CB 0.148 30.530 30.300 0.137 0.000 1.263 40 R HN 0.334 nan 8.270 nan 0.000 0.557 41 G N 0.088 108.901 108.800 0.023 0.000 2.175 41 G HA2 -0.288 3.662 3.960 -0.017 0.000 0.244 41 G HA3 -0.288 3.662 3.960 -0.017 0.000 0.244 41 G C 0.328 175.224 174.900 -0.006 0.000 0.982 41 G CA 0.086 45.190 45.100 0.008 0.000 0.641 41 G HN 0.574 nan 8.290 nan 0.000 0.527 42 A N -0.022 122.792 122.820 -0.009 0.000 2.351 42 A HA 0.702 5.012 4.320 -0.017 0.000 0.257 42 A C 0.583 178.149 177.584 -0.030 0.000 1.087 42 A CA 0.936 52.961 52.037 -0.019 0.000 0.798 42 A CB 0.544 19.532 19.000 -0.019 0.000 1.033 42 A HN 0.699 nan 8.150 nan 0.000 0.488 43 T N 1.954 116.500 114.554 -0.015 0.000 2.753 43 T HA 0.513 4.853 4.350 -0.017 0.000 0.297 43 T C -0.613 174.087 174.700 0.000 0.000 0.981 43 T CA -0.091 62.002 62.100 -0.012 0.000 0.956 43 T CB 0.214 69.117 68.868 0.058 0.000 0.936 43 T HN 0.465 nan 8.240 nan 0.000 0.463 44 V N 4.703 124.546 119.914 -0.118 0.000 2.623 44 V HA 0.503 4.613 4.120 -0.017 0.000 0.304 44 V C -1.306 174.639 176.094 -0.249 0.000 1.054 44 V CA -1.065 61.179 62.300 -0.092 0.000 0.882 44 V CB 1.504 33.263 31.823 -0.107 0.000 1.002 44 V HN 0.759 nan 8.190 nan 0.000 0.424 45 Y N 2.317 122.609 120.300 -0.012 0.000 2.509 45 Y HA 0.732 5.272 4.550 -0.018 0.000 0.341 45 Y C -0.039 175.893 175.900 0.053 0.000 1.038 45 Y CA -1.021 57.114 58.100 0.058 0.000 1.089 45 Y CB 2.362 40.877 38.460 0.091 0.000 1.241 45 Y HN 0.367 nan 8.280 nan 0.000 0.468 46 V N 2.877 122.922 119.914 0.218 0.000 2.350 46 V HA 0.610 4.720 4.120 -0.017 0.000 0.285 46 V C 0.055 176.154 176.094 0.008 0.000 1.014 46 V CA -1.185 61.158 62.300 0.071 0.000 0.831 46 V CB 0.866 32.717 31.823 0.047 0.000 1.000 46 V HN 0.925 nan 8.190 nan 0.000 0.433 47 A N 4.093 126.853 122.820 -0.099 0.000 2.483 47 A HA 0.314 4.624 4.320 -0.017 0.000 0.238 47 A C 0.419 177.864 177.584 -0.231 0.000 1.070 47 A CA -0.017 51.732 52.037 -0.480 0.000 0.770 47 A CB 0.072 18.882 19.000 -0.318 0.000 1.008 47 A HN 0.921 nan 8.150 nan 0.000 0.497 48 N N 2.377 120.873 118.700 -0.340 0.000 2.623 48 N HA 0.487 5.217 4.740 -0.017 0.000 0.256 48 N C -1.221 174.250 175.510 -0.065 0.000 1.045 48 N CA -0.334 52.653 53.050 -0.105 0.000 0.863 48 N CB 0.363 38.759 38.487 -0.153 0.000 1.182 48 N HN 0.601 nan 8.380 nan 0.000 0.523 49 L N 0.764 122.076 121.223 0.148 0.000 2.304 49 L HA 0.491 4.821 4.340 -0.017 0.000 0.268 49 L C 0.760 177.659 176.870 0.048 0.000 1.010 49 L CA -1.108 53.720 54.840 -0.019 0.000 0.813 49 L CB 1.494 43.418 42.059 -0.224 0.000 1.315 49 L HN 0.313 nan 8.230 nan 0.000 0.445 50 S N 0.600 116.292 115.700 -0.013 0.000 2.575 50 S HA -0.009 4.451 4.470 -0.017 0.000 0.295 50 S C 1.124 175.721 174.600 -0.006 0.000 1.267 50 S CA 0.212 58.413 58.200 0.002 0.000 1.074 50 S CB 0.989 64.191 63.200 0.003 0.000 0.829 50 S HN 0.887 nan 8.310 nan 0.000 0.497 51 G N 1.959 110.717 108.800 -0.070 0.000 2.484 51 G HA2 0.031 3.981 3.960 -0.017 0.000 0.218 51 G HA3 0.031 3.981 3.960 -0.017 0.000 0.218 51 G C 0.018 174.502 174.900 -0.693 0.000 1.130 51 G CA 0.324 45.219 45.100 -0.341 0.000 0.784 51 G HN 0.597 nan 8.290 nan 0.000 0.543 52 F N 0.175 120.162 119.950 0.062 0.000 2.610 52 F HA 0.592 5.099 4.527 -0.033 0.000 0.355 52 F C -0.098 175.705 175.800 0.006 0.000 1.140 52 F CA -0.768 57.257 58.000 0.043 0.000 1.037 52 F CB 1.827 40.865 39.000 0.065 0.000 1.287 52 F HN -0.173 nan 8.300 nan 0.000 0.457 53 Q N 0.798 120.646 119.800 0.079 0.000 2.756 53 Q HA 0.304 4.634 4.340 -0.017 0.000 0.295 53 Q C -0.694 175.284 176.000 -0.037 0.000 0.903 53 Q CA -0.649 55.167 55.803 0.022 0.000 0.768 53 Q CB 2.568 31.295 28.738 -0.017 0.000 1.472 53 Q HN 0.624 nan 8.270 nan 0.000 0.416 54 S N -0.280 115.388 115.700 -0.052 0.000 2.596 54 S HA 0.213 4.673 4.470 -0.017 0.000 0.260 54 S C 0.358 174.852 174.600 -0.177 0.000 1.336 54 S CA -0.047 58.092 58.200 -0.101 0.000 0.993 54 S CB 0.554 63.719 63.200 -0.060 0.000 0.923 54 S HN 0.517 nan 8.310 nan 0.000 0.567 55 D N 0.744 120.993 120.400 -0.252 0.000 2.240 55 D HA 0.025 4.655 4.640 -0.017 0.000 0.206 55 D C 0.470 176.467 176.300 -0.506 0.000 0.963 55 D CA 0.770 54.556 54.000 -0.357 0.000 0.863 55 D CB -0.237 40.331 40.800 -0.386 0.000 0.973 55 D HN 0.804 nan 8.370 nan 0.000 0.501 56 D N -0.041 120.197 120.400 -0.270 0.000 2.451 56 D HA 0.408 5.038 4.640 -0.017 0.000 0.259 56 D C 0.833 177.076 176.300 -0.096 0.000 1.201 56 D CA -0.375 53.512 54.000 -0.188 0.000 1.028 56 D CB 0.813 41.753 40.800 0.233 0.000 1.095 56 D HN 0.153 nan 8.370 nan 0.000 0.539 57 G N -0.945 107.873 108.800 0.030 0.000 2.675 57 G HA2 -0.077 3.873 3.960 -0.017 0.000 0.686 57 G HA3 -0.077 3.873 3.960 -0.017 0.000 0.686 57 G C -1.884 173.027 174.900 0.018 0.000 1.215 57 G CA -0.366 44.757 45.100 0.038 0.000 0.777 57 G HN 0.482 nan 8.290 nan 0.000 0.638 58 P HA -0.095 nan 4.420 nan 0.000 0.218 58 P C 0.941 178.246 177.300 0.008 0.000 1.148 58 P CA 1.550 64.672 63.100 0.036 0.000 0.822 58 P CB -0.034 31.689 31.700 0.038 0.000 0.784 59 N N -0.659 118.038 118.700 -0.005 0.000 2.235 59 N HA 0.168 4.898 4.740 -0.017 0.000 0.209 59 N C 1.094 176.577 175.510 -0.045 0.000 1.122 59 N CA -0.300 52.740 53.050 -0.016 0.000 0.845 59 N CB 0.247 38.731 38.487 -0.004 0.000 1.004 59 N HN 0.107 nan 8.380 nan 0.000 0.499 60 G N 0.279 109.029 108.800 -0.083 0.000 2.616 60 G HA2 0.083 4.032 3.960 -0.017 0.000 0.268 60 G HA3 0.083 4.032 3.960 -0.017 0.000 0.268 60 G C 0.684 175.476 174.900 -0.179 0.000 1.213 60 G CA -0.442 44.573 45.100 -0.141 0.000 0.926 60 G HN 0.149 nan 8.290 nan 0.000 0.523 61 R N -0.379 119.993 120.500 -0.213 0.000 2.115 61 R HA -0.028 4.302 4.340 -0.017 0.000 0.230 61 R C 2.716 178.868 176.300 -0.246 0.000 1.111 61 R CA 1.174 57.148 56.100 -0.210 0.000 0.976 61 R CB -0.265 29.902 30.300 -0.221 0.000 0.870 61 R HN 0.577 nan 8.270 nan 0.000 0.445 62 G N 1.089 109.631 108.800 -0.429 0.000 2.421 62 G HA2 -0.243 3.707 3.960 -0.017 0.000 0.216 62 G HA3 -0.243 3.707 3.960 -0.017 0.000 0.216 62 G C 1.193 176.001 174.900 -0.154 0.000 1.171 62 G CA 0.470 45.267 45.100 -0.505 0.000 0.775 62 G HN 0.184 nan 8.290 nan 0.000 0.543 63 E N 0.598 120.701 120.200 -0.163 0.000 2.150 63 E HA -0.098 4.242 4.350 -0.017 0.000 0.193 63 E C 2.663 179.272 176.600 0.015 0.000 0.985 63 E CA 0.742 57.160 56.400 0.030 0.000 0.814 63 E CB -0.290 29.428 29.700 0.031 0.000 0.752 63 E HN 0.599 nan 8.360 nan 0.000 0.466 64 Q N 0.229 120.007 119.800 -0.036 0.000 2.084 64 Q HA -0.150 4.180 4.340 -0.017 0.000 0.202 64 Q C 2.269 178.279 176.000 0.016 0.000 0.978 64 Q CA 1.027 56.819 55.803 -0.019 0.000 0.844 64 Q CB -0.183 28.519 28.738 -0.059 0.000 0.898 64 Q HN 0.124 nan 8.270 nan 0.000 0.426 65 L N 0.540 121.761 121.223 -0.003 0.000 2.093 65 L HA -0.127 4.203 4.340 -0.017 0.000 0.208 65 L C 2.031 178.960 176.870 0.098 0.000 1.085 65 L CA 1.240 56.109 54.840 0.048 0.000 0.755 65 L CB -0.577 41.483 42.059 0.003 0.000 0.904 65 L HN 0.219 nan 8.230 nan 0.000 0.435 66 L N 0.075 121.352 121.223 0.090 0.000 2.012 66 L HA -0.133 4.197 4.340 -0.017 0.000 0.210 66 L C 2.511 179.417 176.870 0.059 0.000 1.073 66 L CA 2.209 57.099 54.840 0.083 0.000 0.748 66 L CB -1.189 40.938 42.059 0.114 0.000 0.891 66 L HN 0.278 nan 8.230 nan 0.000 0.431 67 A N -1.521 121.339 122.820 0.068 0.000 1.902 67 A HA -0.293 4.017 4.320 -0.017 0.000 0.217 67 A C 2.313 179.938 177.584 0.068 0.000 1.181 67 A CA 1.884 53.954 52.037 0.056 0.000 0.623 67 A CB -1.226 17.808 19.000 0.057 0.000 0.818 67 A HN 0.646 nan 8.150 nan 0.000 0.443 68 Y N 0.565 120.844 120.300 -0.034 0.000 2.200 68 Y HA -0.153 4.390 4.550 -0.012 0.000 0.290 68 Y C 2.390 178.244 175.900 -0.077 0.000 1.137 68 Y CA 1.604 59.674 58.100 -0.051 0.000 1.163 68 Y CB -0.450 37.983 38.460 -0.044 0.000 0.988 68 Y HN 0.061 nan 8.280 nan 0.000 0.518 69 V N 0.813 120.679 119.914 -0.079 0.000 2.282 69 V HA -0.386 3.724 4.120 -0.017 0.000 0.249 69 V C 2.284 178.255 176.094 -0.205 0.000 1.057 69 V CA 2.490 64.689 62.300 -0.169 0.000 1.032 69 V CB -0.607 31.180 31.823 -0.059 0.000 0.645 69 V HN 0.366 nan 8.190 nan 0.000 0.447 70 K N 0.149 120.473 120.400 -0.126 0.000 2.097 70 K HA -0.180 4.130 4.320 -0.017 0.000 0.206 70 K C 2.243 178.747 176.600 -0.159 0.000 1.049 70 K CA 1.915 58.135 56.287 -0.111 0.000 0.933 70 K CB -0.508 31.959 32.500 -0.056 0.000 0.717 70 K HN 0.753 nan 8.250 nan 0.000 0.442 71 T N -1.248 113.182 114.554 -0.207 0.000 2.821 71 T HA -0.067 4.273 4.350 -0.017 0.000 0.267 71 T C 2.055 176.536 174.700 -0.366 0.000 1.046 71 T CA 0.938 62.897 62.100 -0.234 0.000 1.139 71 T CB -0.429 68.325 68.868 -0.189 0.000 0.871 71 T HN -0.085 nan 8.240 nan 0.000 0.454 72 V N 1.655 121.230 119.914 -0.566 0.000 2.358 72 V HA -0.024 4.086 4.120 -0.017 0.000 0.246 72 V C 2.790 178.634 176.094 -0.417 0.000 1.047 72 V CA 1.420 63.290 62.300 -0.717 0.000 1.035 72 V CB -0.723 30.564 31.823 -0.893 0.000 0.658 72 V HN 0.464 nan 8.190 nan 0.000 0.452 73 L N 0.112 121.172 121.223 -0.272 0.000 2.046 73 L HA -0.164 4.166 4.340 -0.017 0.000 0.208 73 L C 2.744 179.543 176.870 -0.117 0.000 1.077 73 L CA 1.617 56.367 54.840 -0.151 0.000 0.747 73 L CB -0.851 41.144 42.059 -0.106 0.000 0.896 73 L HN 0.367 nan 8.230 nan 0.000 0.432 74 A N 0.062 122.806 122.820 -0.127 0.000 1.902 74 A HA -0.144 4.166 4.320 -0.017 0.000 0.217 74 A C 2.520 180.056 177.584 -0.081 0.000 1.181 74 A CA 1.724 53.709 52.037 -0.087 0.000 0.623 74 A CB -0.630 18.323 19.000 -0.080 0.000 0.818 74 A HN 0.403 nan 8.150 nan 0.000 0.443 75 A N -0.529 122.219 122.820 -0.121 0.000 1.930 75 A HA -0.037 4.273 4.320 -0.017 0.000 0.217 75 A C 2.341 179.905 177.584 -0.034 0.000 1.175 75 A CA 2.310 54.300 52.037 -0.079 0.000 0.627 75 A CB -0.994 17.938 19.000 -0.114 0.000 0.815 75 A HN 0.734 nan 8.150 nan 0.000 0.443 76 T N -4.986 109.534 114.554 -0.058 0.000 3.057 76 T HA 0.389 4.729 4.350 -0.017 0.000 0.254 76 T C 1.528 176.227 174.700 -0.000 0.000 1.094 76 T CA 1.128 63.229 62.100 0.000 0.000 1.088 76 T CB 0.077 68.950 68.868 0.010 0.000 0.934 76 T HN 1.642 nan 8.240 nan 0.000 0.497 77 G N 1.591 110.381 108.800 -0.017 0.000 2.162 77 G HA2 -0.092 3.858 3.960 -0.017 0.000 0.260 77 G HA3 -0.092 3.858 3.960 -0.017 0.000 0.260 77 G C 0.367 175.273 174.900 0.010 0.000 0.976 77 G CA 0.120 45.217 45.100 -0.005 0.000 0.655 77 G HN 1.163 nan 8.290 nan 0.000 0.533 78 A N -0.525 122.306 122.820 0.018 0.000 2.296 78 A HA 0.763 5.073 4.320 -0.017 0.000 0.264 78 A C 1.587 179.210 177.584 0.066 0.000 1.097 78 A CA 1.321 53.400 52.037 0.069 0.000 0.811 78 A CB 0.435 19.498 19.000 0.106 0.000 1.072 78 A HN 1.414 nan 8.150 nan 0.000 0.495 79 T N -2.528 112.105 114.554 0.132 0.000 2.971 79 T HA 0.334 4.674 4.350 -0.017 0.000 0.252 79 T C 0.455 175.145 174.700 -0.017 0.000 1.022 79 T CA 0.309 62.448 62.100 0.065 0.000 0.980 79 T CB -0.112 68.809 68.868 0.089 0.000 1.044 79 T HN 0.633 nan 8.240 nan 0.000 0.501 80 K N 0.724 121.092 120.400 -0.054 0.000 2.522 80 K HA 0.705 5.015 4.320 -0.017 0.000 0.275 80 K C -1.466 175.042 176.600 -0.153 0.000 1.006 80 K CA -1.094 55.028 56.287 -0.275 0.000 0.890 80 K CB 2.995 35.046 32.500 -0.747 0.000 1.475 80 K HN 0.094 nan 8.250 nan 0.000 0.441 81 V N -1.689 118.131 119.914 -0.158 0.000 3.001 81 V HA 0.567 4.677 4.120 -0.017 0.000 0.314 81 V C -1.074 174.995 176.094 -0.041 0.000 1.099 81 V CA -1.008 61.267 62.300 -0.042 0.000 0.989 81 V CB 1.975 33.773 31.823 -0.043 0.000 1.040 81 V HN 0.639 nan 8.190 nan 0.000 0.434 82 N N 2.804 121.529 118.700 0.041 0.000 2.426 82 N HA 0.518 5.247 4.740 -0.017 0.000 0.257 82 N C -0.885 174.651 175.510 0.043 0.000 1.002 82 N CA -0.141 52.942 53.050 0.056 0.000 0.942 82 N CB 1.660 40.203 38.487 0.093 0.000 1.112 82 N HN 0.681 nan 8.380 nan 0.000 0.499 83 L N 2.066 123.312 121.223 0.039 0.000 2.276 83 L HA 0.440 4.770 4.340 -0.017 0.000 0.286 83 L C -0.133 176.776 176.870 0.065 0.000 1.061 83 L CA -0.754 54.108 54.840 0.036 0.000 0.807 83 L CB 1.204 43.277 42.059 0.023 0.000 1.177 83 L HN 0.057 nan 8.230 nan 0.000 0.429 84 V N 2.637 122.567 119.914 0.027 0.000 2.349 84 V HA 0.564 4.674 4.120 -0.017 0.000 0.284 84 V C 0.389 176.530 176.094 0.079 0.000 1.014 84 V CA -0.480 61.842 62.300 0.036 0.000 0.826 84 V CB 1.490 33.303 31.823 -0.017 0.000 1.009 84 V HN 0.869 nan 8.190 nan 0.000 0.431 85 G N 2.181 111.061 108.800 0.132 0.000 2.415 85 G HA2 0.518 4.468 3.960 -0.017 0.000 0.327 85 G HA3 0.518 4.468 3.960 -0.017 0.000 0.327 85 G C -1.072 173.985 174.900 0.262 0.000 1.182 85 G CA -0.422 44.800 45.100 0.203 0.000 0.924 85 G HN 0.743 nan 8.290 nan 0.000 0.470 86 H N 2.236 121.448 119.070 0.235 0.000 2.467 86 H HA 0.483 5.028 4.556 -0.019 0.000 0.326 86 H C 0.814 176.148 175.328 0.010 0.000 1.094 86 H CA 0.406 56.474 56.048 0.034 0.000 1.253 86 H CB 1.511 31.173 29.762 -0.165 0.000 1.439 86 H HN 0.758 nan 8.280 nan 0.000 0.479 87 S N 2.471 117.883 115.700 -0.480 0.000 3.949 87 S HA -0.379 4.081 4.470 -0.017 0.000 0.626 87 S C 1.706 176.179 174.600 -0.212 0.000 2.168 87 S CA 1.720 59.722 58.200 -0.330 0.000 4.124 87 S CB -1.245 61.754 63.200 -0.334 0.000 0.220 87 S HN 0.936 nan 8.310 nan 0.000 0.750 88 Q N 0.884 120.582 119.800 -0.171 0.000 2.234 88 Q HA -0.072 4.257 4.340 -0.017 0.000 0.206 88 Q C 2.110 177.996 176.000 -0.189 0.000 0.980 88 Q CA 1.775 57.463 55.803 -0.191 0.000 0.869 88 Q CB -1.055 27.582 28.738 -0.169 0.000 0.912 88 Q HN 0.790 nan 8.270 nan 0.000 0.436 89 G N -0.299 108.414 108.800 -0.144 0.000 2.462 89 G HA2 -0.239 3.711 3.960 -0.017 0.000 0.220 89 G HA3 -0.239 3.711 3.960 -0.017 0.000 0.220 89 G C 1.188 176.036 174.900 -0.087 0.000 1.121 89 G CA 0.701 45.731 45.100 -0.116 0.000 0.758 89 G HN 0.519 nan 8.290 nan 0.000 0.559 90 G N 0.769 109.498 108.800 -0.119 0.000 2.422 90 G HA2 -0.074 3.876 3.960 -0.017 0.000 0.218 90 G HA3 -0.074 3.876 3.960 -0.017 0.000 0.218 90 G C 1.750 176.555 174.900 -0.158 0.000 1.140 90 G CA 0.586 45.598 45.100 -0.146 0.000 0.775 90 G HN 0.438 nan 8.290 nan 0.000 0.545 91 L N 0.637 121.740 121.223 -0.199 0.000 2.056 91 L HA -0.066 4.264 4.340 -0.017 0.000 0.207 91 L C 3.130 179.986 176.870 -0.024 0.000 1.078 91 L CA 1.535 56.304 54.840 -0.119 0.000 0.749 91 L CB -0.983 40.881 42.059 -0.325 0.000 0.901 91 L HN 0.145 nan 8.230 nan 0.000 0.433 92 T N -1.023 113.471 114.554 -0.099 0.000 2.746 92 T HA -0.148 4.192 4.350 -0.017 0.000 0.267 92 T C 2.173 176.891 174.700 0.030 0.000 1.039 92 T CA 1.593 63.651 62.100 -0.070 0.000 1.142 92 T CB -0.157 68.623 68.868 -0.148 0.000 0.866 92 T HN 0.236 nan 8.240 nan 0.000 0.444 93 S N 1.034 116.739 115.700 0.008 0.000 2.368 93 S HA -0.039 4.421 4.470 -0.017 0.000 0.224 93 S C 2.185 176.826 174.600 0.067 0.000 1.029 93 S CA 0.815 59.035 58.200 0.032 0.000 0.988 93 S CB -0.199 63.013 63.200 0.019 0.000 0.838 93 S HN 0.425 nan 8.310 nan 0.000 0.462 94 R N -0.304 120.245 120.500 0.082 0.000 2.091 94 R HA -0.145 4.185 4.340 -0.017 0.000 0.238 94 R C 2.206 178.588 176.300 0.136 0.000 1.136 94 R CA 1.721 57.898 56.100 0.129 0.000 0.959 94 R CB -0.495 29.904 30.300 0.164 0.000 0.856 94 R HN 0.499 nan 8.270 nan 0.000 0.437 95 Y N 0.962 121.265 120.300 0.005 0.000 2.128 95 Y HA -0.277 4.264 4.550 -0.015 0.000 0.284 95 Y C 2.104 177.998 175.900 -0.011 0.000 1.154 95 Y CA 1.646 59.694 58.100 -0.087 0.000 1.149 95 Y CB -0.228 38.146 38.460 -0.143 0.000 0.976 95 Y HN -0.210 nan 8.280 nan 0.000 0.505 96 V N 0.274 120.289 119.914 0.169 0.000 2.358 96 V HA -0.300 3.809 4.120 -0.017 0.000 0.246 96 V C 2.638 178.730 176.094 -0.004 0.000 1.047 96 V CA 1.682 64.030 62.300 0.080 0.000 1.035 96 V CB -1.501 30.376 31.823 0.090 0.000 0.658 96 V HN 0.576 nan 8.190 nan 0.000 0.452 97 A N -0.095 122.724 122.820 -0.001 0.000 1.972 97 A HA -0.091 4.219 4.320 -0.017 0.000 0.219 97 A C 2.365 180.015 177.584 0.111 0.000 1.169 97 A CA 2.059 54.087 52.037 -0.015 0.000 0.635 97 A CB -0.567 18.416 19.000 -0.028 0.000 0.810 97 A HN 0.563 nan 8.150 nan 0.000 0.446 98 A N -0.359 122.492 122.820 0.052 0.000 1.898 98 A HA 0.118 4.428 4.320 -0.017 0.000 0.214 98 A C 2.212 179.778 177.584 -0.030 0.000 1.183 98 A CA 1.754 53.815 52.037 0.039 0.000 0.622 98 A CB -0.854 18.186 19.000 0.066 0.000 0.824 98 A HN 1.127 nan 8.150 nan 0.000 0.444 99 V N -4.620 115.217 119.914 -0.128 0.000 3.174 99 V HA 0.586 4.696 4.120 -0.017 0.000 0.254 99 V C 1.096 177.159 176.094 -0.052 0.000 1.120 99 V CA 0.979 63.198 62.300 -0.136 0.000 1.114 99 V CB -0.116 31.536 31.823 -0.286 0.000 0.756 99 V HN 0.742 nan 8.190 nan 0.000 0.467 100 A N 1.144 123.950 122.820 -0.022 0.000 3.355 100 A HA 0.634 4.944 4.320 -0.017 0.000 0.290 100 A C -1.239 176.365 177.584 0.034 0.000 0.973 100 A CA -0.648 51.390 52.037 0.002 0.000 0.933 100 A CB 0.226 19.225 19.000 -0.002 0.000 1.138 100 A HN 0.379 nan 8.150 nan 0.000 0.490 101 P HA -0.176 nan 4.420 nan 0.000 0.220 101 P C 0.674 178.102 177.300 0.212 0.000 1.148 101 P CA 1.403 64.638 63.100 0.226 0.000 0.803 101 P CB 0.097 31.878 31.700 0.135 0.000 0.782 102 D N 0.162 120.605 120.400 0.073 0.000 2.310 102 D HA -0.106 4.524 4.640 -0.017 0.000 0.212 102 D C 1.700 177.994 176.300 -0.009 0.000 0.965 102 D CA 0.694 54.712 54.000 0.029 0.000 0.879 102 D CB -0.777 40.027 40.800 0.006 0.000 0.921 102 D HN 0.276 nan 8.370 nan 0.000 0.510 103 L N 0.417 121.627 121.223 -0.022 0.000 2.607 103 L HA 0.208 4.538 4.340 -0.017 0.000 0.228 103 L C 0.126 176.920 176.870 -0.128 0.000 1.123 103 L CA -0.138 54.659 54.840 -0.071 0.000 0.890 103 L CB 0.764 42.790 42.059 -0.054 0.000 1.103 103 L HN -0.168 nan 8.230 nan 0.000 0.468 104 V N -0.399 119.427 119.914 -0.147 0.000 2.540 104 V HA 0.471 4.581 4.120 -0.017 0.000 0.302 104 V C 0.686 176.626 176.094 -0.257 0.000 1.035 104 V CA -0.159 61.979 62.300 -0.269 0.000 0.873 104 V CB 1.719 33.272 31.823 -0.450 0.000 0.992 104 V HN 0.100 nan 8.190 nan 0.000 0.428 105 A N 3.447 126.118 122.820 -0.248 0.000 2.035 105 A HA 0.542 4.852 4.320 -0.017 0.000 0.208 105 A C 0.830 178.426 177.584 0.019 0.000 1.206 105 A CA 0.832 52.784 52.037 -0.142 0.000 0.773 105 A CB 0.225 19.052 19.000 -0.290 0.000 0.878 105 A HN 1.112 nan 8.150 nan 0.000 0.469 106 S N -1.911 113.789 115.700 0.001 0.000 2.565 106 S HA 0.627 5.087 4.470 -0.017 0.000 0.269 106 S C -1.389 173.276 174.600 0.109 0.000 1.153 106 S CA -0.570 57.705 58.200 0.125 0.000 0.835 106 S CB 1.582 64.939 63.200 0.262 0.000 1.122 106 S HN 0.472 nan 8.310 nan 0.000 0.462 107 V N 1.620 121.664 119.914 0.218 0.000 2.525 107 V HA 0.671 4.781 4.120 -0.017 0.000 0.299 107 V C -0.600 175.738 176.094 0.407 0.000 1.034 107 V CA -0.338 62.116 62.300 0.258 0.000 0.863 107 V CB 1.776 33.775 31.823 0.292 0.000 0.999 107 V HN 1.051 nan 8.190 nan 0.000 0.423 108 T N 3.080 117.824 114.554 0.317 0.000 2.812 108 T HA 0.616 4.956 4.350 -0.017 0.000 0.282 108 T C -0.032 174.720 174.700 0.088 0.000 0.990 108 T CA -0.482 61.784 62.100 0.277 0.000 0.960 108 T CB 1.565 70.574 68.868 0.236 0.000 0.948 108 T HN 0.881 nan 8.240 nan 0.000 0.438 109 T N 1.019 115.608 114.554 0.058 0.000 2.829 109 T HA 0.768 5.108 4.350 -0.017 0.000 0.280 109 T C -0.481 174.082 174.700 -0.227 0.000 0.999 109 T CA -0.825 61.252 62.100 -0.039 0.000 0.983 109 T CB 0.526 69.422 68.868 0.046 0.000 0.968 109 T HN 0.474 nan 8.240 nan 0.000 0.446 110 I N 2.611 123.036 120.570 -0.242 0.000 2.411 110 I HA 0.521 4.681 4.170 -0.017 0.000 0.284 110 I C 1.130 177.220 176.117 -0.044 0.000 1.012 110 I CA -0.765 60.337 61.300 -0.330 0.000 1.119 110 I CB 1.311 39.133 38.000 -0.296 0.000 1.261 110 I HN 1.123 nan 8.210 nan 0.000 0.448 111 G N 3.708 112.530 108.800 0.037 0.000 2.305 111 G HA2 -0.232 3.718 3.960 -0.017 0.000 0.287 111 G HA3 -0.232 3.718 3.960 -0.017 0.000 0.287 111 G C 0.170 175.080 174.900 0.016 0.000 1.036 111 G CA 0.146 45.306 45.100 0.100 0.000 0.887 111 G HN 0.554 nan 8.290 nan 0.000 0.505 112 T N 2.183 116.699 114.554 -0.063 0.000 2.771 112 T HA 0.500 4.840 4.350 -0.017 0.000 0.291 112 T C -1.744 172.815 174.700 -0.236 0.000 0.954 112 T CA -0.834 61.122 62.100 -0.239 0.000 1.045 112 T CB 2.018 70.606 68.868 -0.467 0.000 0.917 112 T HN 0.149 nan 8.240 nan 0.000 0.484 113 P HA 0.166 nan 4.420 nan 0.000 0.231 113 P C 0.748 177.982 177.300 -0.110 0.000 1.811 113 P CA -0.300 62.740 63.100 -0.100 0.000 1.051 113 P CB -0.022 31.632 31.700 -0.077 0.000 1.951 114 H N 1.895 120.980 119.070 0.026 0.000 2.457 114 H HA -0.032 4.515 4.556 -0.015 0.000 0.297 114 H C 1.089 176.470 175.328 0.088 0.000 1.092 114 H CA 1.204 57.287 56.048 0.058 0.000 1.309 114 H CB 0.293 30.103 29.762 0.080 0.000 1.382 114 H HN 0.280 nan 8.280 nan 0.000 0.535 115 R N 0.436 121.043 120.500 0.179 0.000 2.507 115 R HA 0.240 4.570 4.340 -0.017 0.000 0.298 115 R C 0.812 177.164 176.300 0.086 0.000 0.999 115 R CA 0.379 56.559 56.100 0.134 0.000 1.082 115 R CB 0.338 30.712 30.300 0.124 0.000 1.246 115 R HN 0.367 nan 8.270 nan 0.000 0.553 116 G N 0.705 109.537 108.800 0.054 0.000 2.782 116 G HA2 -0.252 3.698 3.960 -0.017 0.000 0.228 116 G HA3 -0.252 3.698 3.960 -0.017 0.000 0.228 116 G C -0.825 174.095 174.900 0.033 0.000 1.372 116 G CA -0.150 44.967 45.100 0.028 0.000 0.862 116 G HN 0.251 nan 8.290 nan 0.000 0.547 117 S N -1.004 114.718 115.700 0.037 0.000 2.532 117 S HA 0.611 5.070 4.470 -0.017 0.000 0.299 117 S C 0.912 175.564 174.600 0.086 0.000 1.105 117 S CA 0.375 58.611 58.200 0.060 0.000 1.018 117 S CB 1.765 65.001 63.200 0.060 0.000 1.021 117 S HN 0.660 nan 8.310 nan 0.000 0.483 118 E N 2.663 122.920 120.200 0.096 0.000 2.204 118 E HA -0.027 4.313 4.350 -0.017 0.000 0.195 118 E C 0.924 177.613 176.600 0.147 0.000 0.990 118 E CA 1.092 57.550 56.400 0.098 0.000 0.821 118 E CB -0.143 29.602 29.700 0.077 0.000 0.750 118 E HN 0.754 nan 8.360 nan 0.000 0.477 119 F N 0.603 120.585 119.950 0.052 0.000 2.206 119 F HA -0.041 4.474 4.527 -0.019 0.000 0.298 119 F C 2.124 178.006 175.800 0.136 0.000 1.090 119 F CA 1.073 59.144 58.000 0.118 0.000 1.323 119 F CB -0.279 38.754 39.000 0.056 0.000 1.028 119 F HN 0.030 nan 8.300 nan 0.000 0.492 120 A N -0.135 122.763 122.820 0.130 0.000 1.902 120 A HA -0.185 4.125 4.320 -0.017 0.000 0.217 120 A C 1.977 179.546 177.584 -0.026 0.000 1.181 120 A CA 1.953 54.006 52.037 0.028 0.000 0.623 120 A CB -0.903 18.122 19.000 0.042 0.000 0.818 120 A HN 0.363 nan 8.150 nan 0.000 0.443 121 D N -0.851 119.559 120.400 0.017 0.000 2.123 121 D HA -0.159 4.471 4.640 -0.017 0.000 0.196 121 D C 1.593 177.897 176.300 0.006 0.000 0.992 121 D CA 1.440 55.450 54.000 0.017 0.000 0.833 121 D CB -0.521 40.306 40.800 0.046 0.000 0.954 121 D HN 0.473 nan 8.370 nan 0.000 0.455 122 F N 1.709 121.548 119.950 -0.184 0.000 2.069 122 F HA -0.219 4.298 4.527 -0.018 0.000 0.298 122 F C 2.151 177.788 175.800 -0.271 0.000 1.113 122 F CA 1.108 58.954 58.000 -0.257 0.000 1.214 122 F CB -0.620 38.127 39.000 -0.423 0.000 0.978 122 F HN -0.190 nan 8.300 nan 0.000 0.474 123 V N 0.961 120.481 119.914 -0.658 0.000 2.343 123 V HA -0.321 3.788 4.120 -0.017 0.000 0.247 123 V C 2.521 178.397 176.094 -0.362 0.000 1.051 123 V CA 2.192 64.093 62.300 -0.665 0.000 1.036 123 V CB -0.977 30.588 31.823 -0.430 0.000 0.654 123 V HN 0.544 nan 8.190 nan 0.000 0.451 124 Q N 0.346 120.019 119.800 -0.211 0.000 2.096 124 Q HA -0.184 4.146 4.340 -0.017 0.000 0.204 124 Q C 2.234 178.173 176.000 -0.102 0.000 0.982 124 Q CA 2.198 57.929 55.803 -0.121 0.000 0.850 124 Q CB -0.527 28.171 28.738 -0.067 0.000 0.901 124 Q HN 0.623 nan 8.270 nan 0.000 0.422 125 G N 0.121 108.866 108.800 -0.092 0.000 2.422 125 G HA2 -0.213 3.737 3.960 -0.017 0.000 0.218 125 G HA3 -0.213 3.737 3.960 -0.017 0.000 0.218 125 G C 1.441 176.365 174.900 0.040 0.000 1.146 125 G CA 0.915 46.012 45.100 -0.004 0.000 0.769 125 G HN 0.298 nan 8.290 nan 0.000 0.547 126 V N 0.983 120.809 119.914 -0.148 0.000 2.287 126 V HA -0.165 3.945 4.120 -0.017 0.000 0.248 126 V C 2.920 179.001 176.094 -0.022 0.000 1.053 126 V CA 1.603 63.814 62.300 -0.149 0.000 1.027 126 V CB -0.440 31.117 31.823 -0.444 0.000 0.646 126 V HN 0.361 nan 8.190 nan 0.000 0.447 127 L N 0.089 121.262 121.223 -0.085 0.000 2.191 127 L HA -0.155 4.175 4.340 -0.017 0.000 0.212 127 L C 2.575 179.432 176.870 -0.021 0.000 1.103 127 L CA 1.350 56.156 54.840 -0.057 0.000 0.769 127 L CB -0.695 41.317 42.059 -0.080 0.000 0.908 127 L HN 0.374 nan 8.230 nan 0.000 0.438 128 A N -1.189 121.619 122.820 -0.019 0.000 2.121 128 A HA -0.184 4.126 4.320 -0.017 0.000 0.218 128 A C 1.731 179.221 177.584 -0.156 0.000 1.154 128 A CA 1.002 52.986 52.037 -0.088 0.000 0.679 128 A CB -0.638 18.285 19.000 -0.129 0.000 0.795 128 A HN 0.429 nan 8.150 nan 0.000 0.458 129 Y N -0.266 119.997 120.300 -0.061 0.000 2.529 129 Y HA 0.063 4.602 4.550 -0.017 0.000 0.290 129 Y C 0.532 176.404 175.900 -0.046 0.000 1.177 129 Y CA 0.062 58.133 58.100 -0.049 0.000 1.305 129 Y CB 0.252 38.682 38.460 -0.050 0.000 1.047 129 Y HN 0.222 nan 8.280 nan 0.000 0.522 130 D N 1.174 121.602 120.400 0.047 0.000 2.411 130 D HA 0.101 4.731 4.640 -0.017 0.000 0.225 130 D C -1.746 174.543 176.300 -0.019 0.000 1.156 130 D CA -2.416 51.591 54.000 0.012 0.000 0.874 130 D CB 1.263 42.060 40.800 -0.004 0.000 1.034 130 D HN 0.073 nan 8.370 nan 0.000 0.502 131 P HA -0.089 nan 4.420 nan 0.000 0.230 131 P C 1.056 178.339 177.300 -0.027 0.000 1.158 131 P CA 0.764 63.843 63.100 -0.035 0.000 0.769 131 P CB 0.066 31.748 31.700 -0.029 0.000 0.807 132 T N -4.964 109.578 114.554 -0.020 0.000 3.067 132 T HA 0.233 4.573 4.350 -0.017 0.000 0.261 132 T C 1.735 176.423 174.700 -0.020 0.000 1.110 132 T CA 0.912 63.002 62.100 -0.018 0.000 1.113 132 T CB -1.010 67.850 68.868 -0.014 0.000 0.917 132 T HN 0.207 nan 8.240 nan 0.000 0.499 133 G N 1.276 110.062 108.800 -0.024 0.000 2.189 133 G HA2 -0.294 3.656 3.960 -0.017 0.000 0.267 133 G HA3 -0.294 3.656 3.960 -0.017 0.000 0.267 133 G C 0.788 175.674 174.900 -0.023 0.000 0.975 133 G CA 0.557 45.642 45.100 -0.026 0.000 0.644 133 G HN 0.561 nan 8.290 nan 0.000 0.537 134 L N 0.580 121.791 121.223 -0.020 0.000 2.141 134 L HA -0.030 4.300 4.340 -0.017 0.000 0.209 134 L C 2.946 179.803 176.870 -0.023 0.000 1.094 134 L CA 1.608 56.437 54.840 -0.018 0.000 0.763 134 L CB -0.435 41.615 42.059 -0.014 0.000 0.908 134 L HN 0.307 nan 8.230 nan 0.000 0.437 135 S N -0.591 115.091 115.700 -0.029 0.000 2.370 135 S HA -0.196 4.264 4.470 -0.017 0.000 0.226 135 S C 2.225 176.798 174.600 -0.045 0.000 1.033 135 S CA 1.673 59.848 58.200 -0.041 0.000 1.011 135 S CB -0.154 63.018 63.200 -0.047 0.000 0.852 135 S HN 0.389 nan 8.310 nan 0.000 0.457 136 S N 1.027 116.702 115.700 -0.040 0.000 2.356 136 S HA -0.093 4.367 4.470 -0.017 0.000 0.223 136 S C 2.157 176.739 174.600 -0.029 0.000 1.032 136 S CA 1.542 59.718 58.200 -0.040 0.000 1.005 136 S CB -0.668 62.510 63.200 -0.036 0.000 0.867 136 S HN 0.586 nan 8.310 nan 0.000 0.449 137 T N 2.013 116.554 114.554 -0.021 0.000 2.737 137 T HA -0.039 4.301 4.350 -0.017 0.000 0.265 137 T C 1.954 176.652 174.700 -0.004 0.000 1.038 137 T CA 1.204 63.296 62.100 -0.012 0.000 1.144 137 T CB -0.395 68.468 68.868 -0.009 0.000 0.866 137 T HN 0.173 nan 8.240 nan 0.000 0.434 138 V N 1.288 121.200 119.914 -0.004 0.000 2.307 138 V HA -0.077 4.033 4.120 -0.017 0.000 0.245 138 V C 2.368 178.480 176.094 0.029 0.000 1.045 138 V CA 1.415 63.722 62.300 0.013 0.000 1.024 138 V CB -0.535 31.288 31.823 -0.000 0.000 0.651 138 V HN 0.472 nan 8.190 nan 0.000 0.449 139 I N 0.393 120.957 120.570 -0.011 0.000 2.439 139 I HA -0.152 4.008 4.170 -0.017 0.000 0.251 139 I C 2.633 178.756 176.117 0.011 0.000 1.139 139 I CA 1.156 62.443 61.300 -0.020 0.000 1.438 139 I CB -0.573 37.373 38.000 -0.089 0.000 1.085 139 I HN 0.264 nan 8.210 nan 0.000 0.427 140 A N 1.064 123.874 122.820 -0.016 0.000 1.902 140 A HA -0.191 4.119 4.320 -0.017 0.000 0.217 140 A C 2.584 180.155 177.584 -0.021 0.000 1.181 140 A CA 1.943 53.958 52.037 -0.037 0.000 0.623 140 A CB -0.829 18.151 19.000 -0.033 0.000 0.818 140 A HN 0.416 nan 8.150 nan 0.000 0.443 141 A N -1.234 121.595 122.820 0.015 0.000 1.883 141 A HA -0.091 4.219 4.320 -0.017 0.000 0.217 141 A C 2.089 179.695 177.584 0.037 0.000 1.186 141 A CA 1.640 53.688 52.037 0.019 0.000 0.624 141 A CB -0.774 18.244 19.000 0.030 0.000 0.822 141 A HN 0.658 nan 8.150 nan 0.000 0.444 142 F N 0.578 120.494 119.950 -0.058 0.000 2.069 142 F HA -0.191 4.334 4.527 -0.003 0.000 0.298 142 F C 2.288 178.054 175.800 -0.056 0.000 1.113 142 F CA 2.210 60.184 58.000 -0.043 0.000 1.214 142 F CB -0.140 38.831 39.000 -0.049 0.000 0.978 142 F HN 0.044 nan 8.300 nan 0.000 0.474 143 V N 0.619 120.603 119.914 0.117 0.000 2.427 143 V HA -0.287 3.823 4.120 -0.017 0.000 0.248 143 V C 2.088 177.995 176.094 -0.311 0.000 1.051 143 V CA 1.923 64.132 62.300 -0.152 0.000 1.048 143 V CB -0.841 30.759 31.823 -0.371 0.000 0.666 143 V HN 0.361 nan 8.190 nan 0.000 0.456 144 N N 0.402 118.968 118.700 -0.224 0.000 2.120 144 N HA -0.129 4.601 4.740 -0.017 0.000 0.188 144 N C 1.788 177.272 175.510 -0.043 0.000 1.024 144 N CA 1.371 54.342 53.050 -0.131 0.000 0.852 144 N CB -0.479 37.967 38.487 -0.068 0.000 1.003 144 N HN 0.360 nan 8.380 nan 0.000 0.424 145 V N 1.124 120.996 119.914 -0.070 0.000 2.358 145 V HA -0.191 3.919 4.120 -0.017 0.000 0.246 145 V C 2.003 178.063 176.094 -0.057 0.000 1.047 145 V CA 1.179 63.429 62.300 -0.083 0.000 1.035 145 V CB -0.722 31.012 31.823 -0.149 0.000 0.658 145 V HN 0.182 nan 8.190 nan 0.000 0.452 146 F N 2.107 121.941 119.950 -0.194 0.000 2.120 146 F HA -0.161 4.380 4.527 0.023 0.000 0.300 146 F C 2.156 178.009 175.800 0.088 0.000 1.095 146 F CA 1.947 59.902 58.000 -0.074 0.000 1.249 146 F CB -0.761 38.221 39.000 -0.031 0.000 0.995 146 F HN 0.147 nan 8.300 nan 0.000 0.480 147 G N 0.773 109.747 108.800 0.290 0.000 2.421 147 G HA2 -0.233 3.717 3.960 -0.017 0.000 0.216 147 G HA3 -0.233 3.717 3.960 -0.017 0.000 0.216 147 G C 1.757 176.686 174.900 0.048 0.000 1.171 147 G CA 1.235 46.535 45.100 0.334 0.000 0.775 147 G HN 0.493 nan 8.290 nan 0.000 0.543 148 I N 0.293 120.871 120.570 0.013 0.000 2.226 148 I HA -0.123 4.037 4.170 -0.017 0.000 0.245 148 I C 2.693 178.761 176.117 -0.082 0.000 1.100 148 I CA 0.728 62.010 61.300 -0.030 0.000 1.374 148 I CB -0.218 37.766 38.000 -0.027 0.000 1.057 148 I HN 0.119 nan 8.210 nan 0.000 0.413 149 L N 0.203 121.350 121.223 -0.126 0.000 2.093 149 L HA -0.161 4.169 4.340 -0.017 0.000 0.208 149 L C 2.670 179.432 176.870 -0.180 0.000 1.085 149 L CA 1.863 56.615 54.840 -0.146 0.000 0.755 149 L CB -0.745 41.218 42.059 -0.160 0.000 0.904 149 L HN 0.438 nan 8.230 nan 0.000 0.435 150 T N -4.853 109.532 114.554 -0.283 0.000 3.051 150 T HA 0.005 4.345 4.350 -0.017 0.000 0.255 150 T C 1.139 175.729 174.700 -0.184 0.000 1.085 150 T CA 0.147 62.099 62.100 -0.247 0.000 1.109 150 T CB -0.075 68.552 68.868 -0.402 0.000 0.921 150 T HN 0.131 nan 8.240 nan 0.000 0.488 151 S N 2.324 117.919 115.700 -0.175 0.000 2.563 151 S HA 0.079 4.539 4.470 -0.017 0.000 0.294 151 S C 1.710 176.232 174.600 -0.131 0.000 1.279 151 S CA 0.185 58.285 58.200 -0.166 0.000 1.069 151 S CB 0.395 63.532 63.200 -0.105 0.000 0.828 151 S HN 0.627 nan 8.310 nan 0.000 0.497 152 S N 3.217 118.833 115.700 -0.140 0.000 2.442 152 S HA -0.099 4.361 4.470 -0.017 0.000 0.236 152 S C 1.375 175.938 174.600 -0.062 0.000 1.007 152 S CA 1.060 59.207 58.200 -0.089 0.000 0.965 152 S CB -0.530 62.619 63.200 -0.084 0.000 0.773 152 S HN 1.010 nan 8.310 nan 0.000 0.504 153 S N 0.795 116.456 115.700 -0.064 0.000 2.593 153 S HA 0.295 4.755 4.470 -0.017 0.000 0.236 153 S C 0.208 174.785 174.600 -0.039 0.000 0.991 153 S CA -0.469 57.705 58.200 -0.043 0.000 0.963 153 S CB -0.477 62.700 63.200 -0.038 0.000 0.865 153 S HN 0.404 nan 8.310 nan 0.000 0.488 154 N N 2.788 121.458 118.700 -0.050 0.000 2.716 154 N HA -0.160 4.570 4.740 -0.017 0.000 0.250 154 N C -0.596 174.895 175.510 -0.030 0.000 1.033 154 N CA 0.711 53.734 53.050 -0.044 0.000 0.727 154 N CB -1.769 36.696 38.487 -0.037 0.000 0.950 154 N HN 0.641 nan 8.380 nan 0.000 0.541 155 N N 1.193 119.874 118.700 -0.031 0.000 2.414 155 N HA -0.037 4.693 4.740 -0.017 0.000 0.268 155 N C 1.276 176.786 175.510 -0.000 0.000 1.286 155 N CA 0.986 54.027 53.050 -0.016 0.000 0.896 155 N CB 0.539 39.014 38.487 -0.021 0.000 1.093 155 N HN 0.348 nan 8.380 nan 0.000 0.480 156 T N -0.130 114.425 114.554 0.002 0.000 3.129 156 T HA -0.001 4.339 4.350 -0.017 0.000 0.251 156 T C 0.726 175.437 174.700 0.019 0.000 1.117 156 T CA -0.201 61.903 62.100 0.008 0.000 1.034 156 T CB -0.218 68.651 68.868 0.001 0.000 0.968 156 T HN 0.391 nan 8.240 nan 0.000 0.526 157 N N 2.951 121.664 118.700 0.021 0.000 2.739 157 N HA 0.089 4.819 4.740 -0.017 0.000 0.266 157 N C -0.869 174.675 175.510 0.056 0.000 1.168 157 N CA -0.100 52.967 53.050 0.027 0.000 1.055 157 N CB -0.103 38.392 38.487 0.013 0.000 1.393 157 N HN 0.376 nan 8.380 nan 0.000 0.514 158 Q N 1.299 121.144 119.800 0.074 0.000 2.323 158 Q HA 0.265 4.595 4.340 -0.017 0.000 0.271 158 Q C -1.440 174.618 176.000 0.098 0.000 1.048 158 Q CA -0.515 55.370 55.803 0.137 0.000 0.792 158 Q CB 2.245 31.083 28.738 0.167 0.000 1.280 158 Q HN 0.418 nan 8.270 nan 0.000 0.441 159 D N 1.218 121.697 120.400 0.132 0.000 2.364 159 D HA 0.372 5.002 4.640 -0.017 0.000 0.251 159 D C 0.352 176.715 176.300 0.105 0.000 1.282 159 D CA -0.261 53.785 54.000 0.077 0.000 0.927 159 D CB 1.058 41.890 40.800 0.054 0.000 1.267 159 D HN 0.541 nan 8.370 nan 0.000 0.531 160 A N 3.121 125.960 122.820 0.031 0.000 1.933 160 A HA -0.097 4.213 4.320 -0.017 0.000 0.218 160 A C 2.129 179.734 177.584 0.034 0.000 1.175 160 A CA 0.939 52.974 52.037 -0.002 0.000 0.628 160 A CB -0.302 18.546 19.000 -0.253 0.000 0.814 160 A HN 0.616 nan 8.150 nan 0.000 0.444 161 L N -0.931 120.295 121.223 0.006 0.000 2.093 161 L HA -0.170 4.160 4.340 -0.017 0.000 0.208 161 L C 3.082 179.964 176.870 0.019 0.000 1.085 161 L CA 0.995 55.837 54.840 0.004 0.000 0.755 161 L CB -0.535 41.520 42.059 -0.007 0.000 0.904 161 L HN 0.436 nan 8.230 nan 0.000 0.435 162 A N 0.051 122.889 122.820 0.030 0.000 1.930 162 A HA -0.138 4.172 4.320 -0.017 0.000 0.217 162 A C 2.536 180.138 177.584 0.030 0.000 1.175 162 A CA 1.625 53.678 52.037 0.026 0.000 0.627 162 A CB -0.622 18.393 19.000 0.024 0.000 0.815 162 A HN 0.391 nan 8.150 nan 0.000 0.443 163 A N -0.395 122.466 122.820 0.069 0.000 1.902 163 A HA -0.025 4.285 4.320 -0.017 0.000 0.217 163 A C 2.132 179.748 177.584 0.053 0.000 1.181 163 A CA 1.733 53.816 52.037 0.077 0.000 0.623 163 A CB -0.635 18.488 19.000 0.206 0.000 0.818 163 A HN 0.702 nan 8.150 nan 0.000 0.443 164 L N 0.042 121.303 121.223 0.063 0.000 2.017 164 L HA -0.140 4.190 4.340 -0.017 0.000 0.208 164 L C 2.288 179.163 176.870 0.009 0.000 1.073 164 L CA 2.744 57.605 54.840 0.034 0.000 0.745 164 L CB -0.664 41.404 42.059 0.014 0.000 0.894 164 L HN 0.453 nan 8.230 nan 0.000 0.432 165 K N -1.377 119.026 120.400 0.005 0.000 2.063 165 K HA -0.187 4.123 4.320 -0.017 0.000 0.208 165 K C 1.893 178.491 176.600 -0.003 0.000 1.048 165 K CA 1.963 58.251 56.287 0.002 0.000 0.928 165 K CB -0.265 32.238 32.500 0.006 0.000 0.713 165 K HN 0.423 nan 8.250 nan 0.000 0.442 166 T N 1.409 115.952 114.554 -0.018 0.000 2.737 166 T HA -0.136 4.204 4.350 -0.017 0.000 0.269 166 T C 1.475 176.134 174.700 -0.069 0.000 1.040 166 T CA 1.319 63.384 62.100 -0.057 0.000 1.142 166 T CB -0.035 68.774 68.868 -0.098 0.000 0.861 166 T HN 0.208 nan 8.240 nan 0.000 0.456 167 L N 1.267 122.464 121.223 -0.044 0.000 2.592 167 L HA 0.145 4.475 4.340 -0.017 0.000 0.227 167 L C 1.374 178.241 176.870 -0.006 0.000 1.127 167 L CA -0.134 54.683 54.840 -0.039 0.000 0.884 167 L CB -0.571 41.472 42.059 -0.028 0.000 1.065 167 L HN 0.305 nan 8.230 nan 0.000 0.457 168 T N -3.630 110.927 114.554 0.004 0.000 2.856 168 T HA 0.015 4.355 4.350 -0.017 0.000 0.306 168 T C 1.526 176.245 174.700 0.031 0.000 1.062 168 T CA 0.104 62.215 62.100 0.019 0.000 1.083 168 T CB 1.127 70.004 68.868 0.015 0.000 0.984 168 T HN 0.297 nan 8.240 nan 0.000 0.542 169 T N -0.382 114.196 114.554 0.040 0.000 2.821 169 T HA -0.049 4.291 4.350 -0.017 0.000 0.267 169 T C 2.307 177.041 174.700 0.056 0.000 1.046 169 T CA 0.828 62.959 62.100 0.051 0.000 1.139 169 T CB -0.888 68.011 68.868 0.052 0.000 0.871 169 T HN 0.828 nan 8.240 nan 0.000 0.454 170 A N 1.300 124.148 122.820 0.048 0.000 1.898 170 A HA -0.068 4.242 4.320 -0.017 0.000 0.216 170 A C 2.432 180.053 177.584 0.063 0.000 1.181 170 A CA 1.841 53.908 52.037 0.050 0.000 0.620 170 A CB -0.911 18.113 19.000 0.038 0.000 0.819 170 A HN 0.519 nan 8.150 nan 0.000 0.442 171 Q N -0.233 119.602 119.800 0.059 0.000 2.123 171 Q HA 0.082 4.412 4.340 -0.017 0.000 0.199 171 Q C 2.017 178.085 176.000 0.113 0.000 0.966 171 Q CA 1.839 57.687 55.803 0.075 0.000 0.845 171 Q CB -0.604 28.163 28.738 0.049 0.000 0.907 171 Q HN 0.532 nan 8.270 nan 0.000 0.439 172 A N 0.330 123.207 122.820 0.095 0.000 1.940 172 A HA -0.085 4.225 4.320 -0.017 0.000 0.219 172 A C 2.273 179.973 177.584 0.194 0.000 1.176 172 A CA 1.841 53.961 52.037 0.139 0.000 0.631 172 A CB -1.121 17.934 19.000 0.092 0.000 0.814 172 A HN 0.501 nan 8.150 nan 0.000 0.446 173 A N -1.030 121.873 122.820 0.139 0.000 1.902 173 A HA -0.096 4.214 4.320 -0.017 0.000 0.217 173 A C 2.306 179.969 177.584 0.131 0.000 1.181 173 A CA 2.308 54.420 52.037 0.124 0.000 0.623 173 A CB -1.249 17.804 19.000 0.088 0.000 0.818 173 A HN 0.429 nan 8.150 nan 0.000 0.443 174 T N -1.625 113.010 114.554 0.135 0.000 2.746 174 T HA -0.168 4.172 4.350 -0.017 0.000 0.267 174 T C 1.782 176.598 174.700 0.194 0.000 1.039 174 T CA 1.626 63.806 62.100 0.134 0.000 1.142 174 T CB -0.447 68.494 68.868 0.122 0.000 0.866 174 T HN 0.542 nan 8.240 nan 0.000 0.444 175 Y N 2.896 123.276 120.300 0.133 0.000 2.151 175 Y HA -0.213 4.328 4.550 -0.015 0.000 0.284 175 Y C 2.141 178.184 175.900 0.238 0.000 1.166 175 Y CA 1.334 59.563 58.100 0.215 0.000 1.163 175 Y CB -0.466 38.091 38.460 0.161 0.000 0.974 175 Y HN 0.157 nan 8.280 nan 0.000 0.511 176 N N 0.015 118.837 118.700 0.203 0.000 2.331 176 N HA -0.136 4.594 4.740 -0.017 0.000 0.180 176 N C 1.666 177.195 175.510 0.032 0.000 1.019 176 N CA 1.355 54.471 53.050 0.111 0.000 0.881 176 N CB -0.332 38.250 38.487 0.157 0.000 0.972 176 N HN 0.597 nan 8.380 nan 0.000 0.435 177 Q N 0.271 120.089 119.800 0.030 0.000 2.123 177 Q HA 0.048 4.378 4.340 -0.017 0.000 0.199 177 Q C 1.134 177.075 176.000 -0.098 0.000 0.966 177 Q CA 0.790 56.583 55.803 -0.017 0.000 0.845 177 Q CB 0.025 28.765 28.738 0.003 0.000 0.907 177 Q HN 0.341 nan 8.270 nan 0.000 0.439 178 N N -0.448 118.169 118.700 -0.138 0.000 2.300 178 N HA -0.072 4.658 4.740 -0.017 0.000 0.179 178 N C -0.208 174.820 175.510 -0.804 0.000 1.016 178 N CA 1.012 53.831 53.050 -0.384 0.000 0.876 178 N CB 0.291 38.618 38.487 -0.267 0.000 0.979 178 N HN 0.245 nan 8.380 nan 0.000 0.432 179 Y N 0.746 120.889 120.300 -0.261 0.000 2.511 179 Y HA 0.349 4.890 4.550 -0.015 0.000 0.356 179 Y C -2.179 173.622 175.900 -0.166 0.000 1.002 179 Y CA -2.137 55.795 58.100 -0.280 0.000 1.127 179 Y CB 0.866 39.006 38.460 -0.534 0.000 1.137 179 Y HN -0.049 nan 8.280 nan 0.000 0.652 180 P HA 0.101 nan 4.420 nan 0.000 0.270 180 P C -0.102 177.226 177.300 0.048 0.000 1.223 180 P CA 0.087 63.189 63.100 0.003 0.000 0.785 180 P CB 1.885 33.570 31.700 -0.026 0.000 0.923 181 S N -0.267 115.475 115.700 0.069 0.000 2.572 181 S HA 0.503 4.963 4.470 -0.017 0.000 0.274 181 S C 0.906 175.530 174.600 0.040 0.000 1.150 181 S CA -0.156 58.101 58.200 0.095 0.000 0.944 181 S CB 1.018 64.347 63.200 0.214 0.000 1.071 181 S HN 0.440 nan 8.310 nan 0.000 0.479 182 A N 3.482 126.305 122.820 0.004 0.000 2.076 182 A HA 0.127 4.436 4.320 -0.017 0.000 0.220 182 A C 1.873 179.407 177.584 -0.083 0.000 1.160 182 A CA 1.786 53.801 52.037 -0.038 0.000 0.653 182 A CB -1.025 17.944 19.000 -0.052 0.000 0.801 182 A HN 1.183 nan 8.150 nan 0.000 0.455 183 G N -1.126 107.593 108.800 -0.135 0.000 2.848 183 G HA2 0.303 4.253 3.960 -0.017 0.000 0.208 183 G HA3 0.303 4.253 3.960 -0.017 0.000 0.208 183 G C 0.443 175.229 174.900 -0.189 0.000 1.152 183 G CA -0.043 44.856 45.100 -0.335 0.000 0.789 183 G HN 0.402 nan 8.290 nan 0.000 0.531 184 L N 0.816 122.023 121.223 -0.026 0.000 2.309 184 L HA 0.558 4.888 4.340 -0.017 0.000 0.282 184 L C 1.139 178.015 176.870 0.011 0.000 1.036 184 L CA -1.003 53.853 54.840 0.026 0.000 0.806 184 L CB 1.774 43.881 42.059 0.081 0.000 1.220 184 L HN 0.104 nan 8.230 nan 0.000 0.429 185 G N 1.327 110.137 108.800 0.018 0.000 2.611 185 G HA2 0.474 4.424 3.960 -0.017 0.000 0.273 185 G HA3 0.474 4.424 3.960 -0.017 0.000 0.273 185 G C -0.127 174.792 174.900 0.031 0.000 1.305 185 G CA -0.248 44.864 45.100 0.019 0.000 1.010 185 G HN 0.767 nan 8.290 nan 0.000 0.509 186 A N 0.152 122.988 122.820 0.027 0.000 2.445 186 A HA 0.540 4.850 4.320 -0.017 0.000 0.242 186 A C -2.002 175.607 177.584 0.041 0.000 1.075 186 A CA -0.793 51.262 52.037 0.030 0.000 0.777 186 A CB -0.169 18.845 19.000 0.023 0.000 1.013 186 A HN 0.449 nan 8.150 nan 0.000 0.493 187 P HA 0.243 nan 4.420 nan 0.000 0.264 187 P C 1.001 178.327 177.300 0.045 0.000 1.183 187 P CA 1.850 64.981 63.100 0.052 0.000 0.763 187 P CB 0.553 32.283 31.700 0.050 0.000 0.807 188 G N 2.365 111.194 108.800 0.049 0.000 2.179 188 G HA2 -0.310 3.639 3.960 -0.017 0.000 0.260 188 G HA3 -0.310 3.639 3.960 -0.017 0.000 0.260 188 G C 1.132 176.055 174.900 0.039 0.000 0.977 188 G CA 0.594 45.719 45.100 0.042 0.000 0.641 188 G HN 0.610 nan 8.290 nan 0.000 0.533 189 S N -1.338 114.387 115.700 0.040 0.000 2.470 189 S HA 0.144 4.604 4.470 -0.017 0.000 0.225 189 S C 1.735 176.359 174.600 0.039 0.000 1.006 189 S CA 1.324 59.545 58.200 0.035 0.000 0.934 189 S CB -0.075 63.144 63.200 0.032 0.000 0.778 189 S HN 2.008 nan 8.310 nan 0.000 0.517 190 c N 1.426 120.055 118.600 0.049 0.000 4.114 190 c HA -0.140 4.420 4.570 -0.017 0.000 0.300 190 c C 0.034 174.154 174.090 0.050 0.000 1.423 190 c CA 0.921 57.283 56.329 0.054 0.000 2.034 190 c CB -2.786 39.754 42.510 0.049 0.000 1.299 190 c HN 0.852 nan 8.230 nan 0.000 0.727 191 Q N 0.286 120.115 119.800 0.047 0.000 2.433 191 Q HA 0.744 5.073 4.340 -0.017 0.000 0.279 191 Q C 0.159 176.182 176.000 0.039 0.000 1.105 191 Q CA 0.230 56.056 55.803 0.038 0.000 0.815 191 Q CB 1.877 30.631 28.738 0.027 0.000 1.403 191 Q HN 0.553 nan 8.270 nan 0.000 0.435 192 T N -0.034 114.537 114.554 0.029 0.000 2.810 192 T HA 0.783 5.123 4.350 -0.017 0.000 0.277 192 T C 0.205 174.895 174.700 -0.016 0.000 0.973 192 T CA 0.216 62.322 62.100 0.010 0.000 0.949 192 T CB 0.421 69.295 68.868 0.011 0.000 1.075 192 T HN 0.674 nan 8.240 nan 0.000 0.537 193 G N -0.080 108.686 108.800 -0.056 0.000 3.019 193 G HA2 0.657 4.607 3.960 -0.017 0.000 0.152 193 G HA3 0.657 4.607 3.960 -0.017 0.000 0.152 193 G C -0.324 174.521 174.900 -0.092 0.000 1.320 193 G CA -0.087 44.972 45.100 -0.068 0.000 1.013 193 G HN 0.970 nan 8.290 nan 0.000 0.593 194 A N 0.199 122.951 122.820 -0.112 0.000 2.304 194 A HA 0.627 4.937 4.320 -0.017 0.000 0.271 194 A C -1.162 176.321 177.584 -0.168 0.000 1.091 194 A CA -0.964 51.005 52.037 -0.113 0.000 0.812 194 A CB 0.904 19.847 19.000 -0.095 0.000 1.056 194 A HN 0.363 nan 8.150 nan 0.000 0.489 195 P HA 0.039 nan 4.420 nan 0.000 0.236 195 P C 0.394 177.558 177.300 -0.226 0.000 1.177 195 P CA 1.261 64.240 63.100 -0.202 0.000 0.773 195 P CB 0.055 31.668 31.700 -0.144 0.000 0.878 196 T N -2.570 111.890 114.554 -0.157 0.000 2.865 196 T HA 0.605 4.945 4.350 -0.017 0.000 0.294 196 T C -1.113 173.527 174.700 -0.100 0.000 1.119 196 T CA -0.816 61.213 62.100 -0.118 0.000 1.007 196 T CB 2.757 71.577 68.868 -0.080 0.000 1.225 196 T HN 0.108 nan 8.240 nan 0.000 0.515 197 E N -0.011 120.141 120.200 -0.079 0.000 2.367 197 E HA 0.626 4.966 4.350 -0.017 0.000 0.273 197 E C -1.551 174.951 176.600 -0.162 0.000 0.903 197 E CA -1.129 55.213 56.400 -0.096 0.000 0.764 197 E CB 2.118 31.782 29.700 -0.060 0.000 1.252 197 E HN 0.530 nan 8.360 nan 0.000 0.446 198 T N 1.373 115.833 114.554 -0.157 0.000 2.815 198 T HA 0.399 4.739 4.350 -0.017 0.000 0.289 198 T C -1.001 173.590 174.700 -0.180 0.000 1.000 198 T CA -0.567 61.417 62.100 -0.192 0.000 0.958 198 T CB 1.146 69.944 68.868 -0.118 0.000 0.944 198 T HN 0.335 nan 8.240 nan 0.000 0.442 199 V N 2.480 122.245 119.914 -0.249 0.000 2.407 199 V HA 0.643 4.753 4.120 -0.017 0.000 0.291 199 V C 1.065 177.089 176.094 -0.117 0.000 1.018 199 V CA -0.479 61.726 62.300 -0.159 0.000 0.842 199 V CB 1.163 32.902 31.823 -0.140 0.000 0.996 199 V HN 1.163 nan 8.190 nan 0.000 0.426 200 G N 3.574 112.329 108.800 -0.074 0.000 2.258 200 G HA2 0.021 3.971 3.960 -0.017 0.000 0.274 200 G HA3 0.021 3.971 3.960 -0.017 0.000 0.274 200 G C 1.172 176.040 174.900 -0.054 0.000 1.021 200 G CA 0.835 45.904 45.100 -0.052 0.000 0.798 200 G HN 2.348 nan 8.290 nan 0.000 0.507 201 G N -1.596 107.163 108.800 -0.068 0.000 2.176 201 G HA2 -0.280 3.670 3.960 -0.017 0.000 0.253 201 G HA3 -0.280 3.670 3.960 -0.017 0.000 0.253 201 G C 0.037 174.894 174.900 -0.071 0.000 0.979 201 G CA 0.366 45.430 45.100 -0.059 0.000 0.641 201 G HN 1.075 nan 8.290 nan 0.000 0.530 202 N N 1.270 119.902 118.700 -0.113 0.000 2.444 202 N HA 0.406 5.136 4.740 -0.017 0.000 0.262 202 N C -0.464 174.888 175.510 -0.264 0.000 0.974 202 N CA -0.047 52.928 53.050 -0.125 0.000 0.933 202 N CB 1.438 39.883 38.487 -0.069 0.000 1.137 202 N HN 0.107 nan 8.380 nan 0.000 0.498 203 T N 1.906 116.376 114.554 -0.140 0.000 2.856 203 T HA 0.222 4.562 4.350 -0.017 0.000 0.292 203 T C -0.202 174.494 174.700 -0.007 0.000 0.980 203 T CA -0.008 62.012 62.100 -0.133 0.000 1.091 203 T CB 0.321 69.163 68.868 -0.042 0.000 0.936 203 T HN 0.364 nan 8.240 nan 0.000 0.503 204 H N 1.566 120.626 119.070 -0.017 0.000 2.529 204 H HA 0.438 4.985 4.556 -0.016 0.000 0.348 204 H C -0.388 174.928 175.328 -0.020 0.000 1.079 204 H CA -1.119 54.927 56.048 -0.003 0.000 1.198 204 H CB 1.313 31.083 29.762 0.014 0.000 1.521 204 H HN 0.317 nan 8.280 nan 0.000 0.514 205 L N 4.637 125.939 121.223 0.132 0.000 2.305 205 L HA 0.297 4.627 4.340 -0.017 0.000 0.281 205 L C -0.519 176.317 176.870 -0.057 0.000 1.085 205 L CA -0.352 54.482 54.840 -0.010 0.000 0.813 205 L CB 0.601 42.718 42.059 0.098 0.000 1.157 205 L HN 0.380 nan 8.230 nan 0.000 0.436 206 L N 4.171 125.207 121.223 -0.311 0.000 2.341 206 L HA 0.572 4.902 4.340 -0.017 0.000 0.278 206 L C -1.116 175.531 176.870 -0.373 0.000 1.005 206 L CA -0.653 54.050 54.840 -0.229 0.000 0.818 206 L CB 1.480 43.292 42.059 -0.413 0.000 1.259 206 L HN 0.428 nan 8.230 nan 0.000 0.418 207 Y N 0.345 120.757 120.300 0.186 0.000 2.588 207 Y HA 0.654 5.194 4.550 -0.017 0.000 0.343 207 Y C 0.000 176.064 175.900 0.272 0.000 1.065 207 Y CA -0.780 57.457 58.100 0.229 0.000 1.038 207 Y CB 2.582 41.233 38.460 0.318 0.000 1.297 207 Y HN 0.600 nan 8.280 nan 0.000 0.467 208 S N 0.003 115.968 115.700 0.442 0.000 2.596 208 S HA 0.825 5.285 4.470 -0.017 0.000 0.270 208 S C -1.817 173.067 174.600 0.473 0.000 1.155 208 S CA -0.918 57.478 58.200 0.327 0.000 0.827 208 S CB 1.852 65.270 63.200 0.364 0.000 1.130 208 S HN 0.875 nan 8.310 nan 0.000 0.467 209 W N -0.252 121.205 121.300 0.262 0.000 3.042 209 W HA 0.931 5.581 4.660 -0.017 0.000 0.342 209 W C -1.153 175.550 176.519 0.307 0.000 1.240 209 W CA -0.933 56.583 57.345 0.285 0.000 1.166 209 W CB 0.956 30.649 29.460 0.389 0.000 1.469 209 W HN 1.044 nan 8.180 nan 0.000 0.579 210 A N 0.832 124.011 122.820 0.598 0.000 2.475 210 A HA 0.849 5.159 4.320 -0.017 0.000 0.301 210 A C -0.545 177.347 177.584 0.513 0.000 1.059 210 A CA -0.500 51.802 52.037 0.443 0.000 0.710 210 A CB 1.246 20.421 19.000 0.291 0.000 1.288 210 A HN 1.489 nan 8.150 nan 0.000 0.408 211 G N 0.072 109.160 108.800 0.481 0.000 2.348 211 G HA2 0.503 4.453 3.960 -0.017 0.000 0.312 211 G HA3 0.503 4.453 3.960 -0.017 0.000 0.312 211 G C 0.164 175.234 174.900 0.284 0.000 1.126 211 G CA 0.285 45.658 45.100 0.455 0.000 0.865 211 G HN 1.333 nan 8.290 nan 0.000 0.474 212 T N -0.722 113.955 114.554 0.204 0.000 3.584 212 T HA 0.479 4.819 4.350 -0.017 0.000 0.259 212 T C 1.489 176.263 174.700 0.123 0.000 1.009 212 T CA 0.443 62.627 62.100 0.139 0.000 1.103 212 T CB 0.926 69.849 68.868 0.091 0.000 1.099 212 T HN 0.621 nan 8.240 nan 0.000 0.539 213 A N 1.677 124.596 122.820 0.165 0.000 1.940 213 A HA 0.181 4.491 4.320 -0.017 0.000 0.219 213 A C 1.115 178.780 177.584 0.136 0.000 1.176 213 A CA 0.701 52.829 52.037 0.152 0.000 0.631 213 A CB -0.395 18.719 19.000 0.191 0.000 0.814 213 A HN 0.639 nan 8.150 nan 0.000 0.446 214 I N 1.401 122.047 120.570 0.126 0.000 2.308 214 I HA 0.238 4.398 4.170 -0.017 0.000 0.293 214 I C -0.450 175.710 176.117 0.072 0.000 1.078 214 I CA -0.048 61.316 61.300 0.106 0.000 1.292 214 I CB 0.195 38.224 38.000 0.050 0.000 1.423 214 I HN 0.278 nan 8.210 nan 0.000 0.493 215 Q N 8.090 127.939 119.800 0.080 0.000 2.316 215 Q HA 0.447 4.777 4.340 -0.017 0.000 0.264 215 Q C -2.373 173.654 176.000 0.045 0.000 0.987 215 Q CA -1.916 53.921 55.803 0.057 0.000 0.852 215 Q CB 2.401 31.174 28.738 0.058 0.000 1.287 215 Q HN 0.332 nan 8.270 nan 0.000 0.448 216 P HA 0.063 nan 4.420 nan 0.000 0.271 216 P C 0.165 177.481 177.300 0.027 0.000 1.226 216 P CA 0.126 63.236 63.100 0.017 0.000 0.765 216 P CB 0.708 32.412 31.700 0.007 0.000 0.835 217 T N 0.854 115.427 114.554 0.032 0.000 3.041 217 T HA 0.374 4.714 4.350 -0.017 0.000 0.276 217 T C 0.419 175.135 174.700 0.027 0.000 0.948 217 T CA -0.104 62.016 62.100 0.033 0.000 0.885 217 T CB 0.090 68.985 68.868 0.045 0.000 1.175 217 T HN 0.400 nan 8.240 nan 0.000 0.529 218 I N 0.584 121.168 120.570 0.023 0.000 2.775 218 I HA 0.646 4.806 4.170 -0.017 0.000 0.295 218 I C -1.985 174.139 176.117 0.011 0.000 1.287 218 I CA -0.733 60.578 61.300 0.018 0.000 1.029 218 I CB 2.270 40.284 38.000 0.023 0.000 1.282 218 I HN 0.065 nan 8.210 nan 0.000 0.426 219 S N 6.589 122.294 115.700 0.008 0.000 2.707 219 S HA 0.732 5.192 4.470 -0.017 0.000 0.303 219 S C -1.381 173.222 174.600 0.004 0.000 1.132 219 S CA -0.476 57.726 58.200 0.004 0.000 1.046 219 S CB 1.178 64.379 63.200 0.003 0.000 1.004 219 S HN 0.686 nan 8.310 nan 0.000 0.483 220 V N 2.077 121.992 119.914 0.002 0.000 2.525 220 V HA 0.874 4.984 4.120 -0.017 0.000 0.299 220 V C 0.694 176.788 176.094 -0.000 0.000 1.034 220 V CA -0.035 62.267 62.300 0.002 0.000 0.863 220 V CB 0.542 32.368 31.823 0.005 0.000 0.999 220 V HN 1.497 nan 8.190 nan 0.000 0.423 221 G N 2.762 111.562 108.800 0.000 0.000 2.356 221 G HA2 0.131 4.081 3.960 -0.017 0.000 0.296 221 G HA3 0.131 4.081 3.960 -0.017 0.000 0.296 221 G C 1.450 176.348 174.900 -0.003 0.000 1.022 221 G CA 1.079 46.178 45.100 -0.001 0.000 0.961 221 G HN 2.874 nan 8.290 nan 0.000 0.510 222 G N -3.324 105.474 108.800 -0.004 0.000 2.199 222 G HA2 -0.076 3.874 3.960 -0.017 0.000 0.254 222 G HA3 -0.076 3.874 3.960 -0.017 0.000 0.254 222 G C 0.436 175.330 174.900 -0.011 0.000 0.982 222 G CA 0.548 45.645 45.100 -0.006 0.000 0.632 222 G HN 1.657 nan 8.290 nan 0.000 0.529 223 V N 1.719 121.626 119.914 -0.011 0.000 2.427 223 V HA 0.627 4.737 4.120 -0.017 0.000 0.286 223 V C 0.514 176.599 176.094 -0.015 0.000 1.034 223 V CA 0.007 62.297 62.300 -0.017 0.000 0.893 223 V CB 1.685 33.498 31.823 -0.016 0.000 0.982 223 V HN 0.259 nan 8.190 nan 0.000 0.452 224 T N 3.921 118.461 114.554 -0.024 0.000 2.795 224 T HA 0.580 4.920 4.350 -0.017 0.000 0.282 224 T C 0.400 175.085 174.700 -0.025 0.000 0.980 224 T CA -0.243 61.845 62.100 -0.020 0.000 1.012 224 T CB 1.391 70.244 68.868 -0.025 0.000 0.936 224 T HN 0.928 nan 8.240 nan 0.000 0.457 225 G N 1.194 109.991 108.800 -0.004 0.000 2.389 225 G HA2 0.680 4.630 3.960 -0.017 0.000 0.328 225 G HA3 0.680 4.630 3.960 -0.017 0.000 0.328 225 G C -0.749 174.166 174.900 0.025 0.000 1.133 225 G CA -0.706 44.402 45.100 0.014 0.000 0.891 225 G HN 0.939 nan 8.290 nan 0.000 0.485 226 A N 0.777 123.621 122.820 0.040 0.000 2.350 226 A HA 0.924 5.234 4.320 -0.017 0.000 0.318 226 A C -0.055 177.710 177.584 0.302 0.000 1.132 226 A CA -0.591 51.494 52.037 0.079 0.000 0.811 226 A CB 1.713 20.657 19.000 -0.095 0.000 1.313 226 A HN 0.684 nan 8.150 nan 0.000 0.454 227 T N 0.925 115.642 114.554 0.271 0.000 2.861 227 T HA 0.396 4.736 4.350 -0.017 0.000 0.287 227 T C -1.317 173.547 174.700 0.273 0.000 1.003 227 T CA -0.275 61.981 62.100 0.260 0.000 0.977 227 T CB 1.355 70.293 68.868 0.117 0.000 0.996 227 T HN 0.615 nan 8.240 nan 0.000 0.448 228 D N 2.385 122.914 120.400 0.216 0.000 2.422 228 D HA 0.124 4.754 4.640 -0.017 0.000 0.227 228 D C 1.522 177.871 176.300 0.082 0.000 1.190 228 D CA -0.306 53.798 54.000 0.172 0.000 0.905 228 D CB 0.782 41.641 40.800 0.098 0.000 1.034 228 D HN 0.611 nan 8.370 nan 0.000 0.507 229 T N -0.408 114.201 114.554 0.092 0.000 3.113 229 T HA -0.143 4.197 4.350 -0.017 0.000 0.263 229 T C 1.767 176.505 174.700 0.064 0.000 1.143 229 T CA 0.887 63.024 62.100 0.062 0.000 1.090 229 T CB -0.209 68.692 68.868 0.055 0.000 0.922 229 T HN 0.241 nan 8.240 nan 0.000 0.521 230 S N 1.555 117.309 115.700 0.090 0.000 2.474 230 S HA -0.010 4.450 4.470 -0.017 0.000 0.235 230 S C 1.088 175.728 174.600 0.066 0.000 0.997 230 S CA 0.452 58.714 58.200 0.104 0.000 0.949 230 S CB -0.976 62.315 63.200 0.151 0.000 0.766 230 S HN 0.822 nan 8.310 nan 0.000 0.517 231 T N -0.283 114.292 114.554 0.035 0.000 2.918 231 T HA 0.674 5.014 4.350 -0.017 0.000 0.286 231 T C -0.080 174.618 174.700 -0.004 0.000 1.026 231 T CA -1.072 61.032 62.100 0.006 0.000 1.031 231 T CB 0.910 69.761 68.868 -0.027 0.000 1.046 231 T HN 0.219 nan 8.240 nan 0.000 0.479 232 I N 2.968 123.534 120.570 -0.007 0.000 2.668 232 I HA 0.173 4.333 4.170 -0.017 0.000 0.285 232 I C -2.062 174.036 176.117 -0.032 0.000 1.168 232 I CA -1.865 59.427 61.300 -0.014 0.000 1.424 232 I CB 0.106 38.099 38.000 -0.011 0.000 1.377 232 I HN 0.415 nan 8.210 nan 0.000 0.560 233 P HA -0.007 nan 4.420 nan 0.000 0.258 233 P C 0.622 177.884 177.300 -0.063 0.000 1.172 233 P CA 0.457 63.524 63.100 -0.055 0.000 0.762 233 P CB 0.340 32.015 31.700 -0.041 0.000 0.764 234 L N 1.611 122.779 121.223 -0.092 0.000 3.530 234 L HA -0.327 4.003 4.340 -0.017 0.000 0.357 234 L C 1.739 178.569 176.870 -0.066 0.000 2.051 234 L CA 1.913 56.699 54.840 -0.090 0.000 2.804 234 L CB -2.121 39.895 42.059 -0.072 0.000 1.640 234 L HN 0.279 nan 8.230 nan 0.000 0.757 235 V N -2.771 117.114 119.914 -0.048 0.000 3.461 235 V HA 0.112 4.222 4.120 -0.017 0.000 0.267 235 V C 1.094 177.169 176.094 -0.031 0.000 1.186 235 V CA 1.013 63.292 62.300 -0.035 0.000 1.154 235 V CB -0.415 31.392 31.823 -0.027 0.000 0.802 235 V HN 0.459 nan 8.190 nan 0.000 0.474 236 D N 2.221 122.600 120.400 -0.034 0.000 2.531 236 D HA 0.054 4.684 4.640 -0.017 0.000 0.239 236 D C -1.513 174.771 176.300 -0.026 0.000 1.144 236 D CA -1.064 52.921 54.000 -0.026 0.000 0.869 236 D CB 1.865 42.650 40.800 -0.025 0.000 1.160 236 D HN 0.210 nan 8.370 nan 0.000 0.484 237 P HA -0.065 nan 4.420 nan 0.000 0.225 237 P C 0.825 178.110 177.300 -0.025 0.000 1.148 237 P CA 0.778 63.865 63.100 -0.022 0.000 0.779 237 P CB 0.200 31.890 31.700 -0.017 0.000 0.780 238 A N -0.196 122.610 122.820 -0.023 0.000 2.019 238 A HA -0.226 4.084 4.320 -0.017 0.000 0.219 238 A C 1.990 179.555 177.584 -0.033 0.000 1.164 238 A CA 1.697 53.718 52.037 -0.027 0.000 0.644 238 A CB -1.573 17.417 19.000 -0.017 0.000 0.805 238 A HN 0.249 nan 8.150 nan 0.000 0.449 239 N N -0.234 118.445 118.700 -0.036 0.000 2.309 239 N HA -0.015 4.715 4.740 -0.017 0.000 0.182 239 N C 1.751 177.239 175.510 -0.037 0.000 1.018 239 N CA 0.866 53.891 53.050 -0.042 0.000 0.876 239 N CB -0.133 38.319 38.487 -0.058 0.000 0.972 239 N HN 0.534 nan 8.380 nan 0.000 0.434 240 A N 0.354 123.154 122.820 -0.034 0.000 1.924 240 A HA 0.158 4.468 4.320 -0.017 0.000 0.211 240 A C 1.729 179.294 177.584 -0.033 0.000 1.198 240 A CA 0.519 52.538 52.037 -0.031 0.000 0.657 240 A CB -0.011 18.973 19.000 -0.027 0.000 0.852 240 A HN 0.130 nan 8.150 nan 0.000 0.454 241 L N -0.412 120.789 121.223 -0.037 0.000 2.640 241 L HA 0.212 4.542 4.340 -0.017 0.000 0.230 241 L C -0.308 176.527 176.870 -0.059 0.000 1.123 241 L CA 0.076 54.890 54.840 -0.043 0.000 0.900 241 L CB 0.397 42.432 42.059 -0.040 0.000 1.146 241 L HN 0.244 nan 8.230 nan 0.000 0.484 242 D N 0.326 120.691 120.400 -0.059 0.000 2.402 242 D HA 0.186 4.816 4.640 -0.017 0.000 0.252 242 D C -1.939 174.325 176.300 -0.060 0.000 1.294 242 D CA -1.792 52.164 54.000 -0.075 0.000 0.948 242 D CB 2.010 42.760 40.800 -0.083 0.000 1.202 242 D HN -0.218 nan 8.370 nan 0.000 0.561 243 P HA -0.117 nan 4.420 nan 0.000 0.225 243 P C 1.134 178.409 177.300 -0.041 0.000 1.148 243 P CA 0.627 63.701 63.100 -0.044 0.000 0.779 243 P CB 0.191 31.865 31.700 -0.044 0.000 0.780 244 S N -1.427 114.239 115.700 -0.056 0.000 2.481 244 S HA -0.081 4.379 4.470 -0.017 0.000 0.231 244 S C 1.768 176.355 174.600 -0.022 0.000 0.996 244 S CA 1.301 59.472 58.200 -0.049 0.000 0.942 244 S CB -1.656 61.500 63.200 -0.072 0.000 0.768 244 S HN 0.111 nan 8.310 nan 0.000 0.520 245 T N 3.371 117.915 114.554 -0.018 0.000 2.643 245 T HA 0.050 4.390 4.350 -0.017 0.000 0.264 245 T C 1.712 176.440 174.700 0.047 0.000 1.045 245 T CA 1.637 63.743 62.100 0.010 0.000 1.155 245 T CB -0.565 68.299 68.868 -0.008 0.000 0.863 245 T HN 0.330 nan 8.240 nan 0.000 0.420 246 L N 0.672 121.914 121.223 0.031 0.000 2.156 246 L HA 0.036 4.366 4.340 -0.017 0.000 0.208 246 L C 3.051 179.983 176.870 0.103 0.000 1.095 246 L CA 0.824 55.708 54.840 0.074 0.000 0.770 246 L CB -0.677 41.398 42.059 0.027 0.000 0.914 246 L HN 0.252 nan 8.230 nan 0.000 0.439 247 A N 0.349 123.191 122.820 0.037 0.000 1.908 247 A HA -0.176 4.134 4.320 -0.017 0.000 0.218 247 A C 2.215 179.780 177.584 -0.031 0.000 1.181 247 A CA 1.543 53.581 52.037 0.002 0.000 0.627 247 A CB -0.670 18.313 19.000 -0.028 0.000 0.818 247 A HN 0.371 nan 8.150 nan 0.000 0.445 248 L N -2.168 119.046 121.223 -0.016 0.000 2.240 248 L HA -0.046 4.284 4.340 -0.017 0.000 0.211 248 L C 2.341 179.205 176.870 -0.009 0.000 1.106 248 L CA 0.803 55.612 54.840 -0.051 0.000 0.793 248 L CB -0.370 41.683 42.059 -0.009 0.000 0.927 248 L HN 0.512 nan 8.230 nan 0.000 0.446 249 F N 0.863 120.782 119.950 -0.052 0.000 2.134 249 F HA -0.099 4.417 4.527 -0.019 0.000 0.299 249 F C 2.179 177.950 175.800 -0.048 0.000 1.097 249 F CA 1.522 59.501 58.000 -0.036 0.000 1.264 249 F CB -0.517 38.471 39.000 -0.021 0.000 1.001 249 F HN -0.025 nan 8.300 nan 0.000 0.479 250 G N -0.657 108.104 108.800 -0.065 0.000 2.414 250 G HA2 -0.291 3.659 3.960 -0.017 0.000 0.215 250 G HA3 -0.291 3.659 3.960 -0.017 0.000 0.215 250 G C 1.655 176.435 174.900 -0.200 0.000 1.188 250 G CA 1.532 46.552 45.100 -0.134 0.000 0.783 250 G HN 0.465 nan 8.290 nan 0.000 0.537 251 T N -1.036 113.375 114.554 -0.238 0.000 2.833 251 T HA 0.058 4.398 4.350 -0.017 0.000 0.269 251 T C 2.431 176.956 174.700 -0.293 0.000 1.054 251 T CA 1.635 63.492 62.100 -0.406 0.000 1.135 251 T CB -0.591 67.689 68.868 -0.980 0.000 0.869 251 T HN 0.249 nan 8.240 nan 0.000 0.466 252 G N 0.848 109.484 108.800 -0.274 0.000 2.443 252 G HA2 -0.108 3.842 3.960 -0.017 0.000 0.219 252 G HA3 -0.108 3.842 3.960 -0.017 0.000 0.219 252 G C 1.652 176.403 174.900 -0.248 0.000 1.131 252 G CA 1.178 46.149 45.100 -0.215 0.000 0.775 252 G HN 0.531 nan 8.290 nan 0.000 0.547 253 T N 0.774 115.102 114.554 -0.376 0.000 2.777 253 T HA -0.078 4.262 4.350 -0.017 0.000 0.266 253 T C 2.583 177.158 174.700 -0.208 0.000 1.040 253 T CA 1.071 62.964 62.100 -0.345 0.000 1.141 253 T CB -0.164 68.432 68.868 -0.453 0.000 0.868 253 T HN 0.066 nan 8.240 nan 0.000 0.444 254 V N 2.006 121.813 119.914 -0.178 0.000 2.332 254 V HA -0.203 3.907 4.120 -0.017 0.000 0.248 254 V C 2.621 178.645 176.094 -0.116 0.000 1.055 254 V CA 1.448 63.636 62.300 -0.186 0.000 1.038 254 V CB -0.595 31.102 31.823 -0.210 0.000 0.651 254 V HN 0.463 nan 8.190 nan 0.000 0.450 255 M N 0.313 119.890 119.600 -0.038 0.000 2.080 255 M HA -0.163 4.307 4.480 -0.017 0.000 0.260 255 M C 2.449 178.729 176.300 -0.034 0.000 1.068 255 M CA 2.298 57.596 55.300 -0.004 0.000 1.109 255 M CB -1.149 31.452 32.600 0.002 0.000 1.342 255 M HN 0.525 nan 8.290 nan 0.000 0.405 256 V N -1.709 118.167 119.914 -0.063 0.000 2.626 256 V HA -0.145 3.965 4.120 -0.017 0.000 0.252 256 V C 1.694 177.758 176.094 -0.049 0.000 1.067 256 V CA 1.714 63.985 62.300 -0.049 0.000 1.081 256 V CB -1.081 30.708 31.823 -0.057 0.000 0.686 256 V HN 0.423 nan 8.190 nan 0.000 0.468 257 N N 0.903 119.559 118.700 -0.073 0.000 2.521 257 N HA 0.056 4.786 4.740 -0.017 0.000 0.188 257 N C 1.318 176.792 175.510 -0.059 0.000 1.146 257 N CA 0.570 53.578 53.050 -0.070 0.000 0.893 257 N CB 0.001 38.432 38.487 -0.094 0.000 0.975 257 N HN 0.607 nan 8.380 nan 0.000 0.451 258 R N -0.263 120.208 120.500 -0.049 0.000 2.507 258 R HA 0.166 4.496 4.340 -0.017 0.000 0.298 258 R C 0.703 177.001 176.300 -0.003 0.000 0.999 258 R CA 0.054 56.140 56.100 -0.023 0.000 1.082 258 R CB 0.526 30.816 30.300 -0.017 0.000 1.246 258 R HN 0.031 nan 8.270 nan 0.000 0.553 259 G N 1.289 110.085 108.800 -0.006 0.000 2.143 259 G HA2 -0.339 3.611 3.960 -0.017 0.000 0.248 259 G HA3 -0.339 3.611 3.960 -0.017 0.000 0.248 259 G C 0.911 175.819 174.900 0.014 0.000 0.991 259 G CA 0.663 45.766 45.100 0.005 0.000 0.689 259 G HN 0.460 nan 8.290 nan 0.000 0.522 260 S N -0.291 115.417 115.700 0.013 0.000 2.423 260 S HA 0.379 4.839 4.470 -0.017 0.000 0.231 260 S C 2.224 176.841 174.600 0.027 0.000 1.014 260 S CA 1.328 59.544 58.200 0.025 0.000 0.965 260 S CB -0.155 63.061 63.200 0.027 0.000 0.785 260 S HN 2.559 nan 8.310 nan 0.000 0.495 261 G N 1.866 110.677 108.800 0.018 0.000 2.697 261 G HA2 -0.267 3.683 3.960 -0.017 0.000 0.240 261 G HA3 -0.267 3.683 3.960 -0.017 0.000 0.240 261 G C -0.391 174.525 174.900 0.026 0.000 1.346 261 G CA -0.235 44.878 45.100 0.022 0.000 0.887 261 G HN 1.072 nan 8.290 nan 0.000 0.569 262 Q N 0.717 120.537 119.800 0.034 0.000 2.333 262 Q HA 0.361 4.691 4.340 -0.017 0.000 0.299 262 Q C 0.528 176.562 176.000 0.058 0.000 1.067 262 Q CA 0.755 56.584 55.803 0.044 0.000 0.943 262 Q CB 0.318 29.084 28.738 0.048 0.000 1.233 262 Q HN 1.093 nan 8.270 nan 0.000 0.401 263 N N 1.200 119.938 118.700 0.064 0.000 3.106 263 N HA 0.068 4.798 4.740 -0.017 0.000 0.253 263 N C -1.148 174.424 175.510 0.103 0.000 1.506 263 N CA -0.332 52.764 53.050 0.077 0.000 0.876 263 N CB 0.848 39.360 38.487 0.042 0.000 1.452 263 N HN 0.660 nan 8.380 nan 0.000 0.542 264 D N -2.554 117.921 120.400 0.125 0.000 2.402 264 D HA 0.285 4.915 4.640 -0.017 0.000 0.216 264 D C 1.148 177.513 176.300 0.108 0.000 1.128 264 D CA 0.626 54.729 54.000 0.172 0.000 0.833 264 D CB -0.013 40.954 40.800 0.279 0.000 0.971 264 D HN 1.001 nan 8.370 nan 0.000 0.503 265 G N -0.095 108.713 108.800 0.013 0.000 2.376 265 G HA2 -0.271 3.679 3.960 -0.017 0.000 0.208 265 G HA3 -0.271 3.679 3.960 -0.017 0.000 0.208 265 G C 0.838 175.619 174.900 -0.198 0.000 1.032 265 G CA 0.397 45.441 45.100 -0.093 0.000 0.641 265 G HN 0.902 nan 8.290 nan 0.000 0.503 266 V N -2.478 117.333 119.914 -0.173 0.000 3.392 266 V HA 0.688 4.798 4.120 -0.017 0.000 0.285 266 V C 0.263 176.290 176.094 -0.113 0.000 1.582 266 V CA 0.376 62.550 62.300 -0.211 0.000 1.034 266 V CB 0.904 32.504 31.823 -0.372 0.000 0.846 266 V HN 0.748 nan 8.190 nan 0.000 0.431 267 V N 2.234 122.121 119.914 -0.044 0.000 2.577 267 V HA 0.682 4.792 4.120 -0.017 0.000 0.303 267 V C 0.322 176.460 176.094 0.074 0.000 1.042 267 V CA 0.168 62.483 62.300 0.024 0.000 0.872 267 V CB 1.880 33.738 31.823 0.059 0.000 0.998 267 V HN 0.551 nan 8.190 nan 0.000 0.423 268 S N 3.666 119.409 115.700 0.072 0.000 2.603 268 S HA 0.291 4.751 4.470 -0.017 0.000 0.268 268 S C 1.129 175.792 174.600 0.106 0.000 1.317 268 S CA -0.097 58.151 58.200 0.080 0.000 1.012 268 S CB 1.229 64.470 63.200 0.068 0.000 0.926 268 S HN 0.812 nan 8.310 nan 0.000 0.539 269 K N 0.293 120.755 120.400 0.104 0.000 2.044 269 K HA -0.157 4.153 4.320 -0.017 0.000 0.210 269 K C 1.991 178.662 176.600 0.117 0.000 1.049 269 K CA 2.001 58.358 56.287 0.116 0.000 0.927 269 K CB -0.776 31.780 32.500 0.093 0.000 0.713 269 K HN 0.780 nan 8.250 nan 0.000 0.443 270 c N 0.192 118.850 118.600 0.097 0.000 2.429 270 c HA -0.061 4.499 4.570 -0.017 0.000 0.277 270 c C 3.041 177.204 174.090 0.122 0.000 1.262 270 c CA 1.216 57.604 56.329 0.097 0.000 1.733 270 c CB -0.863 41.693 42.510 0.077 0.000 2.010 270 c HN 0.647 nan 8.230 nan 0.000 0.483 271 S N 0.365 116.138 115.700 0.122 0.000 2.402 271 S HA -0.045 4.415 4.470 -0.017 0.000 0.229 271 S C 1.885 176.609 174.600 0.207 0.000 1.021 271 S CA 1.283 59.569 58.200 0.142 0.000 0.974 271 S CB -0.217 63.045 63.200 0.102 0.000 0.800 271 S HN 0.624 nan 8.310 nan 0.000 0.484 272 A N 0.727 123.669 122.820 0.202 0.000 2.167 272 A HA 0.336 4.646 4.320 -0.017 0.000 0.214 272 A C 0.701 178.487 177.584 0.338 0.000 1.151 272 A CA 0.036 52.229 52.037 0.261 0.000 0.735 272 A CB -0.345 18.781 19.000 0.210 0.000 0.802 272 A HN 0.521 nan 8.150 nan 0.000 0.467 273 L N 0.085 121.461 121.223 0.253 0.000 2.410 273 L HA 0.347 4.677 4.340 -0.017 0.000 0.273 273 L C -0.344 176.626 176.870 0.168 0.000 1.144 273 L CA 0.068 55.027 54.840 0.198 0.000 0.863 273 L CB 0.053 42.191 42.059 0.132 0.000 1.140 273 L HN 0.440 nan 8.230 nan 0.000 0.463 274 Y N 2.868 123.156 120.300 -0.021 0.000 2.474 274 Y HA 0.505 5.045 4.550 -0.015 0.000 0.326 274 Y C 0.341 176.227 175.900 -0.022 0.000 1.160 274 Y CA 0.102 58.114 58.100 -0.147 0.000 1.056 274 Y CB 1.335 39.564 38.460 -0.384 0.000 1.330 274 Y HN 0.773 nan 8.280 nan 0.000 0.447 275 G N 4.037 112.509 108.800 -0.547 0.000 2.564 275 G HA2 -0.347 3.603 3.960 -0.017 0.000 0.273 275 G HA3 -0.347 3.603 3.960 -0.017 0.000 0.273 275 G C -0.409 174.389 174.900 -0.170 0.000 1.242 275 G CA 0.282 45.095 45.100 -0.479 0.000 0.951 275 G HN 0.985 nan 8.290 nan 0.000 0.564 276 Q N -0.123 119.596 119.800 -0.134 0.000 2.307 276 Q HA 0.439 4.769 4.340 -0.017 0.000 0.261 276 Q C 0.074 176.171 176.000 0.163 0.000 1.051 276 Q CA -0.484 55.321 55.803 0.003 0.000 0.911 276 Q CB 0.487 29.213 28.738 -0.020 0.000 1.227 276 Q HN 0.546 nan 8.270 nan 0.000 0.418 277 V N 7.531 127.530 119.914 0.143 0.000 2.370 277 V HA -0.011 4.099 4.120 -0.017 0.000 0.257 277 V C 1.187 177.403 176.094 0.203 0.000 1.064 277 V CA 0.172 62.589 62.300 0.195 0.000 0.975 277 V CB 0.426 32.333 31.823 0.141 0.000 1.067 277 V HN 0.918 nan 8.190 nan 0.000 0.485 278 L N 3.092 124.491 121.223 0.294 0.000 2.109 278 L HA 0.099 4.429 4.340 -0.017 0.000 0.207 278 L C 1.085 178.007 176.870 0.087 0.000 1.086 278 L CA 1.194 56.167 54.840 0.223 0.000 0.760 278 L CB 0.094 42.324 42.059 0.284 0.000 0.910 278 L HN 0.700 nan 8.230 nan 0.000 0.437 279 S N -1.877 113.887 115.700 0.107 0.000 2.558 279 S HA 0.286 4.746 4.470 -0.017 0.000 0.277 279 S C -0.004 174.604 174.600 0.013 0.000 1.143 279 S CA -0.191 57.943 58.200 -0.110 0.000 0.865 279 S CB 1.414 64.255 63.200 -0.598 0.000 1.102 279 S HN 0.169 nan 8.310 nan 0.000 0.454 280 T N 0.017 114.541 114.554 -0.050 0.000 3.252 280 T HA 0.346 4.686 4.350 -0.017 0.000 0.286 280 T C 0.575 175.240 174.700 -0.059 0.000 1.013 280 T CA -0.064 62.053 62.100 0.030 0.000 0.914 280 T CB 0.152 69.064 68.868 0.074 0.000 1.131 280 T HN 0.292 nan 8.240 nan 0.000 0.529 281 S N 0.325 115.877 115.700 -0.247 0.000 2.539 281 S HA 0.302 4.762 4.470 -0.017 0.000 0.221 281 S C -0.253 174.167 174.600 -0.299 0.000 0.987 281 S CA -0.603 57.455 58.200 -0.237 0.000 0.929 281 S CB -0.242 62.809 63.200 -0.248 0.000 0.832 281 S HN 0.576 nan 8.310 nan 0.000 0.492 282 Y N 3.222 123.341 120.300 -0.300 0.000 2.717 282 Y HA 0.038 4.578 4.550 -0.015 0.000 0.330 282 Y C 1.000 176.665 175.900 -0.392 0.000 1.217 282 Y CA -0.162 57.556 58.100 -0.635 0.000 1.506 282 Y CB 0.012 37.705 38.460 -1.279 0.000 1.268 282 Y HN -0.031 nan 8.280 nan 0.000 0.561 283 K N 4.255 124.540 120.400 -0.191 0.000 2.502 283 K HA 0.072 4.382 4.320 -0.017 0.000 0.244 283 K C -1.250 175.478 176.600 0.214 0.000 1.249 283 K CA -0.121 56.177 56.287 0.017 0.000 1.193 283 K CB -0.010 32.508 32.500 0.028 0.000 1.674 283 K HN 0.438 nan 8.250 nan 0.000 0.302 284 W N 1.755 123.142 121.300 0.144 0.000 2.785 284 W HA 0.166 4.819 4.660 -0.011 0.000 0.333 284 W C 0.205 176.790 176.519 0.110 0.000 1.062 284 W CA -1.897 55.516 57.345 0.112 0.000 1.233 284 W CB 0.759 30.293 29.460 0.123 0.000 1.413 284 W HN 0.351 nan 8.180 nan 0.000 0.489 285 N N -0.238 118.640 118.700 0.297 0.000 2.364 285 N HA 0.053 4.783 4.740 -0.017 0.000 0.264 285 N C 0.939 176.561 175.510 0.186 0.000 1.263 285 N CA 0.077 53.251 53.050 0.207 0.000 0.959 285 N CB 0.309 38.875 38.487 0.132 0.000 1.204 285 N HN 0.480 nan 8.380 nan 0.000 0.550 286 H N -0.994 118.120 119.070 0.074 0.000 2.387 286 H HA 0.048 4.592 4.556 -0.019 0.000 0.299 286 H C 1.244 176.595 175.328 0.038 0.000 1.090 286 H CA 1.695 57.797 56.048 0.091 0.000 1.332 286 H CB 0.033 29.818 29.762 0.039 0.000 1.386 286 H HN 0.444 nan 8.280 nan 0.000 0.516 287 L N 0.197 121.402 121.223 -0.030 0.000 2.270 287 L HA -0.060 4.270 4.340 -0.017 0.000 0.210 287 L C 1.642 178.313 176.870 -0.332 0.000 1.104 287 L CA 1.100 55.812 54.840 -0.213 0.000 0.804 287 L CB -0.338 41.625 42.059 -0.161 0.000 0.937 287 L HN 0.288 nan 8.230 nan 0.000 0.450 288 D N 0.005 120.235 120.400 -0.284 0.000 2.182 288 D HA -0.206 4.424 4.640 -0.017 0.000 0.201 288 D C 1.895 177.699 176.300 -0.826 0.000 0.986 288 D CA 0.957 54.675 54.000 -0.470 0.000 0.847 288 D CB 0.078 40.640 40.800 -0.396 0.000 0.942 288 D HN 0.442 nan 8.370 nan 0.000 0.467 289 E N 0.129 119.912 120.200 -0.696 0.000 2.209 289 E HA -0.126 4.214 4.350 -0.017 0.000 0.196 289 E C 1.647 177.861 176.600 -0.643 0.000 0.993 289 E CA 0.645 56.617 56.400 -0.713 0.000 0.819 289 E CB -0.066 29.479 29.700 -0.259 0.000 0.745 289 E HN 0.514 nan 8.360 nan 0.000 0.477 290 I N -2.732 117.417 120.570 -0.700 0.000 3.856 290 I HA 0.335 4.495 4.170 -0.017 0.000 0.330 290 I C 0.026 175.926 176.117 -0.361 0.000 1.546 290 I CA -0.556 60.378 61.300 -0.610 0.000 1.132 290 I CB 0.254 37.602 38.000 -1.087 0.000 1.157 290 I HN -0.146 nan 8.210 nan 0.000 0.440 291 N N 2.132 120.623 118.700 -0.349 0.000 2.754 291 N HA -0.186 4.544 4.740 -0.017 0.000 0.248 291 N C -0.582 174.812 175.510 -0.194 0.000 1.093 291 N CA 0.916 53.847 53.050 -0.199 0.000 0.699 291 N CB -0.494 37.982 38.487 -0.018 0.000 1.016 291 N HN 0.644 nan 8.380 nan 0.000 0.552 292 Q N -0.136 119.484 119.800 -0.299 0.000 2.359 292 Q HA 0.469 4.799 4.340 -0.017 0.000 0.275 292 Q C 0.127 175.967 176.000 -0.266 0.000 1.082 292 Q CA -0.791 54.818 55.803 -0.323 0.000 0.849 292 Q CB 1.317 29.839 28.738 -0.360 0.000 1.377 292 Q HN 0.306 nan 8.270 nan 0.000 0.452 293 L N 2.154 123.225 121.223 -0.253 0.000 2.319 293 L HA 0.213 4.543 4.340 -0.017 0.000 0.280 293 L C 0.683 177.304 176.870 -0.414 0.000 1.099 293 L CA -0.130 54.518 54.840 -0.320 0.000 0.828 293 L CB 0.123 42.037 42.059 -0.243 0.000 1.150 293 L HN 0.622 nan 8.230 nan 0.000 0.442 294 L N 4.365 125.138 121.223 -0.749 0.000 3.737 294 L HA -0.297 4.033 4.340 -0.017 0.000 0.418 294 L C 1.121 177.654 176.870 -0.562 0.000 1.216 294 L CA 0.543 54.729 54.840 -1.090 0.000 0.915 294 L CB -2.217 39.522 42.059 -0.535 0.000 1.834 294 L HN 1.142 nan 8.230 nan 0.000 0.943 295 G N -1.982 106.599 108.800 -0.364 0.000 2.179 295 G HA2 -0.270 3.680 3.960 -0.017 0.000 0.260 295 G HA3 -0.270 3.680 3.960 -0.017 0.000 0.260 295 G C 0.184 175.037 174.900 -0.079 0.000 0.977 295 G CA 0.041 45.105 45.100 -0.060 0.000 0.641 295 G HN 0.327 nan 8.290 nan 0.000 0.533 296 V N 2.268 122.106 119.914 -0.128 0.000 2.488 296 V HA 0.661 4.771 4.120 -0.017 0.000 0.277 296 V C 0.777 176.824 176.094 -0.079 0.000 1.046 296 V CA 0.467 62.716 62.300 -0.086 0.000 0.986 296 V CB 0.996 32.763 31.823 -0.093 0.000 0.989 296 V HN 0.774 nan 8.190 nan 0.000 0.475 297 R N 3.266 123.744 120.500 -0.037 0.000 2.774 297 R HA 0.749 5.079 4.340 -0.017 0.000 0.272 297 R C 0.070 176.384 176.300 0.023 0.000 1.000 297 R CA -0.740 55.354 56.100 -0.010 0.000 0.906 297 R CB 1.474 31.776 30.300 0.003 0.000 1.227 297 R HN 0.695 nan 8.270 nan 0.000 0.468 298 G N -0.178 108.651 108.800 0.048 0.000 2.614 298 G HA2 0.285 4.235 3.960 -0.017 0.000 0.239 298 G HA3 0.285 4.235 3.960 -0.017 0.000 0.239 298 G C 0.887 175.822 174.900 0.059 0.000 1.240 298 G CA -0.162 44.966 45.100 0.047 0.000 0.842 298 G HN 0.778 nan 8.290 nan 0.000 0.584 299 A N 0.871 123.715 122.820 0.040 0.000 2.019 299 A HA -0.076 4.234 4.320 -0.017 0.000 0.219 299 A C 1.998 179.613 177.584 0.051 0.000 1.164 299 A CA 1.378 53.437 52.037 0.038 0.000 0.644 299 A CB -0.153 18.860 19.000 0.021 0.000 0.805 299 A HN 0.564 nan 8.150 nan 0.000 0.449 300 N N 0.014 118.749 118.700 0.059 0.000 2.336 300 N HA 0.205 4.935 4.740 -0.017 0.000 0.189 300 N C 0.333 175.897 175.510 0.090 0.000 1.113 300 N CA 0.713 53.798 53.050 0.059 0.000 0.858 300 N CB 0.018 38.531 38.487 0.044 0.000 0.970 300 N HN 0.425 nan 8.380 nan 0.000 0.471 301 A N 0.991 123.900 122.820 0.149 0.000 2.366 301 A HA 0.287 4.597 4.320 -0.017 0.000 0.272 301 A C 0.270 178.026 177.584 0.286 0.000 1.135 301 A CA -0.377 51.825 52.037 0.275 0.000 0.804 301 A CB 0.508 19.743 19.000 0.391 0.000 1.064 301 A HN 0.082 nan 8.150 nan 0.000 0.499 302 E N 0.905 121.279 120.200 0.291 0.000 2.422 302 E HA 0.150 4.490 4.350 -0.017 0.000 0.260 302 E C -0.198 176.688 176.600 0.477 0.000 1.108 302 E CA 0.109 56.678 56.400 0.281 0.000 0.943 302 E CB 0.475 30.231 29.700 0.092 0.000 0.961 302 E HN 0.598 nan 8.360 nan 0.000 0.443 303 D N 2.161 122.729 120.400 0.280 0.000 2.338 303 D HA 0.038 4.668 4.640 -0.017 0.000 0.255 303 D C -1.717 174.713 176.300 0.217 0.000 1.237 303 D CA -2.123 51.994 54.000 0.196 0.000 0.883 303 D CB 0.897 41.765 40.800 0.113 0.000 1.087 303 D HN 0.109 nan 8.370 nan 0.000 0.485 304 P HA -0.112 nan 4.420 nan 0.000 0.222 304 P C 1.528 178.832 177.300 0.007 0.000 1.153 304 P CA 0.267 63.295 63.100 -0.120 0.000 0.798 304 P CB 0.473 31.789 31.700 -0.641 0.000 0.796 305 V N 1.268 121.197 119.914 0.024 0.000 2.295 305 V HA -0.222 3.888 4.120 -0.017 0.000 0.246 305 V C 2.887 179.034 176.094 0.088 0.000 1.049 305 V CA 2.314 64.653 62.300 0.064 0.000 1.024 305 V CB -1.765 30.088 31.823 0.050 0.000 0.648 305 V HN 0.106 nan 8.190 nan 0.000 0.447 306 A N -0.301 122.568 122.820 0.082 0.000 1.933 306 A HA -0.144 4.166 4.320 -0.017 0.000 0.218 306 A C 2.398 180.040 177.584 0.096 0.000 1.175 306 A CA 1.969 54.058 52.037 0.087 0.000 0.628 306 A CB -0.653 18.388 19.000 0.069 0.000 0.814 306 A HN 0.332 nan 8.150 nan 0.000 0.444 307 V N 0.135 120.095 119.914 0.076 0.000 2.295 307 V HA -0.269 3.841 4.120 -0.017 0.000 0.246 307 V C 2.412 178.520 176.094 0.023 0.000 1.049 307 V CA 2.106 64.394 62.300 -0.019 0.000 1.024 307 V CB -0.621 31.128 31.823 -0.124 0.000 0.648 307 V HN 0.583 nan 8.190 nan 0.000 0.447 308 I N -0.531 120.138 120.570 0.164 0.000 2.252 308 I HA -0.218 3.942 4.170 -0.017 0.000 0.245 308 I C 2.736 178.990 176.117 0.228 0.000 1.102 308 I CA 1.506 62.986 61.300 0.300 0.000 1.385 308 I CB -0.431 37.759 38.000 0.317 0.000 1.064 308 I HN 0.211 nan 8.210 nan 0.000 0.414 309 R N 0.615 121.222 120.500 0.178 0.000 2.073 309 R HA -0.166 4.164 4.340 -0.017 0.000 0.234 309 R C 2.227 178.648 176.300 0.202 0.000 1.134 309 R CA 2.101 58.315 56.100 0.189 0.000 0.952 309 R CB -0.349 30.079 30.300 0.213 0.000 0.850 309 R HN 0.239 nan 8.270 nan 0.000 0.433 310 T N -0.277 114.413 114.554 0.227 0.000 2.788 310 T HA -0.169 4.171 4.350 -0.017 0.000 0.268 310 T C 1.445 176.171 174.700 0.042 0.000 1.044 310 T CA 1.720 63.928 62.100 0.179 0.000 1.139 310 T CB -0.400 68.569 68.868 0.168 0.000 0.867 310 T HN 0.463 nan 8.240 nan 0.000 0.454 311 H N 1.310 120.371 119.070 -0.015 0.000 2.389 311 H HA 0.203 4.749 4.556 -0.017 0.000 0.299 311 H C 2.197 177.492 175.328 -0.055 0.000 1.081 311 H CA 1.249 57.282 56.048 -0.025 0.000 1.345 311 H CB -0.501 29.347 29.762 0.142 0.000 1.393 311 H HN 0.300 nan 8.280 nan 0.000 0.520 312 A N 0.345 123.107 122.820 -0.097 0.000 1.908 312 A HA -0.258 4.052 4.320 -0.017 0.000 0.218 312 A C 2.347 179.764 177.584 -0.278 0.000 1.181 312 A CA 1.924 53.855 52.037 -0.176 0.000 0.627 312 A CB -0.810 18.144 19.000 -0.077 0.000 0.818 312 A HN 0.626 nan 8.150 nan 0.000 0.445 313 N N -0.516 117.947 118.700 -0.395 0.000 2.166 313 N HA -0.188 4.542 4.740 -0.017 0.000 0.186 313 N C 1.897 177.224 175.510 -0.305 0.000 1.019 313 N CA 1.625 54.362 53.050 -0.522 0.000 0.856 313 N CB -0.279 37.568 38.487 -1.067 0.000 0.993 313 N HN 0.528 nan 8.380 nan 0.000 0.426 314 R N 0.184 120.530 120.500 -0.258 0.000 2.083 314 R HA -0.087 4.243 4.340 -0.017 0.000 0.237 314 R C 2.010 178.189 176.300 -0.202 0.000 1.137 314 R CA 1.305 57.291 56.100 -0.189 0.000 0.951 314 R CB -0.345 29.853 30.300 -0.169 0.000 0.851 314 R HN 0.290 nan 8.270 nan 0.000 0.434 315 L N 0.889 121.911 121.223 -0.334 0.000 2.042 315 L HA -0.209 4.121 4.340 -0.017 0.000 0.210 315 L C 2.805 179.624 176.870 -0.084 0.000 1.076 315 L CA 1.749 56.473 54.840 -0.194 0.000 0.749 315 L CB -0.567 41.355 42.059 -0.228 0.000 0.893 315 L HN 0.292 nan 8.230 nan 0.000 0.432 316 K N 0.808 121.133 120.400 -0.125 0.000 2.032 316 K HA -0.201 4.109 4.320 -0.017 0.000 0.209 316 K C 2.108 178.671 176.600 -0.062 0.000 1.048 316 K CA 1.519 57.749 56.287 -0.096 0.000 0.927 316 K CB -0.144 32.273 32.500 -0.138 0.000 0.712 316 K HN 0.258 nan 8.250 nan 0.000 0.441 317 L N 0.255 121.437 121.223 -0.068 0.000 2.201 317 L HA -0.083 4.247 4.340 -0.017 0.000 0.212 317 L C 2.342 179.217 176.870 0.008 0.000 1.105 317 L CA 0.842 55.665 54.840 -0.029 0.000 0.775 317 L CB -0.338 41.705 42.059 -0.027 0.000 0.913 317 L HN 0.279 nan 8.230 nan 0.000 0.440 318 A N -0.507 122.330 122.820 0.027 0.000 2.208 318 A HA 0.289 4.599 4.320 -0.017 0.000 0.209 318 A C 1.718 179.345 177.584 0.073 0.000 1.161 318 A CA 0.813 52.895 52.037 0.075 0.000 0.782 318 A CB -0.243 18.844 19.000 0.145 0.000 0.816 318 A HN 0.509 nan 8.150 nan 0.000 0.477 319 G N -1.515 107.313 108.800 0.047 0.000 2.144 319 G HA2 -0.092 3.858 3.960 -0.017 0.000 0.218 319 G HA3 -0.092 3.858 3.960 -0.017 0.000 0.218 319 G C 0.343 175.294 174.900 0.085 0.000 0.988 319 G CA 0.531 45.660 45.100 0.048 0.000 0.659 319 G HN 1.673 nan 8.290 nan 0.000 0.522 320 V N 0.000 119.981 119.914 0.112 0.000 2.409 320 V HA 0.000 4.110 4.120 -0.017 0.000 0.244 320 V CA 0.000 62.438 62.300 0.230 0.000 1.235 320 V CB 0.000 32.003 31.823 0.300 0.000 1.184 320 V HN 0.000 nan 8.190 nan 0.000 0.556