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 2qbe_1_H DATA FIRST_RESID 1 DATA SEQUENCE MQVILLDKVA NLGSLGDQVN VKAGYARNFL VPQGKAVPAT KKNIEFFEAR DATA SEQUENCE RAELEAKLAE VLAAANARAE KINALETVTI ASKAGDEGKL FGSIGTRDIA DATA SEQUENCE DAVTAAGVEV AKSEVRLPNG VLRTTGEHEV SFQVHSEVFA KVIVNVVAE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.311 176.300 0.018 0.000 1.140 1 M CA 0.000 55.312 55.300 0.020 0.000 0.988 1 M CB 0.000 32.615 32.600 0.025 0.000 1.302 2 Q N 2.644 122.450 119.800 0.009 0.000 2.050 2 Q HA 0.493 4.833 4.340 -0.000 0.000 0.200 2 Q C 0.163 176.160 176.000 -0.006 0.000 0.988 2 Q CA 1.536 57.343 55.803 0.006 0.000 0.845 2 Q CB -0.082 28.660 28.738 0.006 0.000 0.917 2 Q HN 1.643 nan 8.270 nan 0.000 0.481 3 V N -0.431 119.476 119.914 -0.013 0.000 3.627 3 V HA -0.225 3.895 4.120 -0.000 0.000 0.518 3 V C -0.337 175.737 176.094 -0.033 0.000 0.682 3 V CA 0.002 62.285 62.300 -0.029 0.000 2.073 3 V CB -1.404 30.392 31.823 -0.045 0.000 2.489 3 V HN 0.337 nan 8.190 nan 0.000 0.513 4 I N 3.163 123.708 120.570 -0.043 0.000 2.532 4 I HA 0.673 4.843 4.170 -0.000 0.000 0.292 4 I C 0.790 176.871 176.117 -0.060 0.000 1.014 4 I CA -0.762 60.513 61.300 -0.041 0.000 1.340 4 I CB 0.923 38.899 38.000 -0.040 0.000 1.422 4 I HN 0.749 nan 8.210 nan 0.000 0.528 5 L N 4.509 125.703 121.223 -0.049 0.000 2.468 5 L HA 0.224 4.564 4.340 -0.000 0.000 0.254 5 L C 0.394 177.225 176.870 -0.065 0.000 1.171 5 L CA -0.090 54.712 54.840 -0.062 0.000 0.809 5 L CB 0.855 42.890 42.059 -0.040 0.000 1.155 5 L HN 0.604 nan 8.230 nan 0.000 0.473 6 L N 0.313 121.491 121.223 -0.076 0.000 3.521 6 L HA 0.349 4.689 4.340 -0.000 0.000 0.323 6 L C -0.659 176.174 176.870 -0.061 0.000 1.268 6 L CA 0.348 55.145 54.840 -0.072 0.000 1.064 6 L CB 0.595 42.597 42.059 -0.096 0.000 1.455 6 L HN 0.622 nan 8.230 nan 0.000 0.622 7 D N -2.570 117.798 120.400 -0.054 0.000 3.485 7 D HA 0.112 4.752 4.640 -0.000 0.000 0.358 7 D C 0.596 176.883 176.300 -0.023 0.000 1.487 7 D CA -0.481 53.495 54.000 -0.040 0.000 0.922 7 D CB 0.700 41.466 40.800 -0.057 0.000 1.479 7 D HN -0.194 nan 8.370 nan 0.000 0.567 8 K N -0.150 120.243 120.400 -0.012 0.000 1.968 8 K HA 0.078 4.398 4.320 -0.000 0.000 0.222 8 K C -0.414 176.199 176.600 0.021 0.000 1.043 8 K CA 1.723 58.015 56.287 0.009 0.000 0.991 8 K CB -0.402 32.109 32.500 0.019 0.000 0.744 8 K HN 0.350 nan 8.250 nan 0.000 0.445 9 V N 0.554 120.492 119.914 0.039 0.000 3.814 9 V HA -0.264 3.856 4.120 -0.000 0.000 0.480 9 V C 1.083 177.233 176.094 0.092 0.000 0.682 9 V CA 0.423 62.771 62.300 0.080 0.000 1.959 9 V CB -2.123 29.725 31.823 0.042 0.000 2.372 9 V HN 0.741 nan 8.190 nan 0.000 0.501 10 A N 4.448 127.336 122.820 0.113 0.000 2.648 10 A HA -0.316 4.004 4.320 -0.000 0.000 0.237 10 A C 1.273 178.899 177.584 0.072 0.000 1.571 10 A CA 2.741 54.830 52.037 0.087 0.000 1.044 10 A CB -0.638 18.418 19.000 0.092 0.000 0.632 10 A HN 1.176 nan 8.150 nan 0.000 0.501 11 N N 0.314 119.062 118.700 0.080 0.000 2.482 11 N HA 0.394 5.134 4.740 -0.000 0.000 0.220 11 N C -0.922 174.627 175.510 0.065 0.000 1.255 11 N CA 0.972 54.060 53.050 0.063 0.000 0.850 11 N CB -0.468 38.054 38.487 0.058 0.000 1.127 11 N HN 0.585 nan 8.380 nan 0.000 0.475 12 L N -4.365 116.894 121.223 0.061 0.000 3.688 12 L HA 0.522 4.862 4.340 -0.000 0.000 0.258 12 L C -0.628 176.260 176.870 0.031 0.000 0.993 12 L CA -1.012 53.855 54.840 0.045 0.000 1.283 12 L CB 0.651 42.741 42.059 0.053 0.000 1.960 12 L HN -0.124 nan 8.230 nan 0.000 0.652 13 G N 0.682 109.495 108.800 0.020 0.000 2.354 13 G HA2 0.551 4.511 3.960 -0.000 0.000 0.285 13 G HA3 0.551 4.511 3.960 -0.000 0.000 0.285 13 G C -0.305 174.600 174.900 0.007 0.000 1.390 13 G CA -0.132 44.974 45.100 0.010 0.000 1.231 13 G HN 0.475 nan 8.290 nan 0.000 0.603 14 S N 2.662 118.364 115.700 0.002 0.000 2.937 14 S HA 0.169 4.639 4.470 -0.000 0.000 0.252 14 S C 0.987 175.590 174.600 0.003 0.000 1.022 14 S CA -0.434 57.770 58.200 0.005 0.000 1.079 14 S CB 0.347 63.551 63.200 0.008 0.000 1.035 14 S HN 0.913 nan 8.310 nan 0.000 0.594 15 L N 1.763 122.983 121.223 -0.004 0.000 3.970 15 L HA -0.222 4.118 4.340 -0.000 0.000 0.425 15 L C 0.550 177.420 176.870 0.000 0.000 1.162 15 L CA 1.640 56.477 54.840 -0.007 0.000 0.968 15 L CB -1.829 40.231 42.059 0.002 0.000 1.896 15 L HN 0.715 nan 8.230 nan 0.000 1.006 16 G N -0.370 108.429 108.800 -0.002 0.000 3.181 16 G HA2 0.005 3.965 3.960 -0.000 0.000 0.230 16 G HA3 0.005 3.965 3.960 -0.000 0.000 0.230 16 G C -0.492 174.413 174.900 0.009 0.000 2.154 16 G CA -0.002 45.102 45.100 0.007 0.000 1.020 16 G HN 0.385 nan 8.290 nan 0.000 0.494 17 D N 0.009 120.409 120.400 -0.001 0.000 2.340 17 D HA 0.507 5.147 4.640 -0.000 0.000 0.243 17 D C -0.715 175.584 176.300 -0.001 0.000 0.988 17 D CA -0.296 53.706 54.000 0.003 0.000 0.959 17 D CB 2.080 42.882 40.800 0.004 0.000 1.226 17 D HN 0.098 nan 8.370 nan 0.000 0.509 18 Q N 2.216 122.018 119.800 0.005 0.000 2.401 18 Q HA 0.412 4.752 4.340 -0.000 0.000 0.260 18 Q C -1.377 174.628 176.000 0.009 0.000 1.034 18 Q CA -0.739 55.066 55.803 0.004 0.000 0.737 18 Q CB 1.162 29.905 28.738 0.008 0.000 1.227 18 Q HN 0.345 nan 8.270 nan 0.000 0.488 19 V N 1.185 121.104 119.914 0.009 0.000 2.604 19 V HA 0.482 4.602 4.120 -0.000 0.000 0.305 19 V C -0.082 176.026 176.094 0.023 0.000 1.043 19 V CA -1.151 61.161 62.300 0.019 0.000 0.888 19 V CB 1.756 33.596 31.823 0.028 0.000 0.995 19 V HN 0.661 nan 8.190 nan 0.000 0.429 20 N N 2.924 121.641 118.700 0.028 0.000 2.508 20 N HA 0.226 4.966 4.740 -0.000 0.000 0.253 20 N C -0.795 174.745 175.510 0.049 0.000 1.145 20 N CA 0.291 53.360 53.050 0.031 0.000 0.973 20 N CB 1.315 39.818 38.487 0.026 0.000 1.305 20 N HN 0.721 nan 8.380 nan 0.000 0.506 21 V N 3.298 123.249 119.914 0.063 0.000 2.881 21 V HA 0.348 4.468 4.120 -0.000 0.000 0.316 21 V C -0.077 176.080 176.094 0.105 0.000 1.070 21 V CA -0.956 61.410 62.300 0.110 0.000 0.976 21 V CB 1.486 33.413 31.823 0.173 0.000 1.038 21 V HN 0.483 nan 8.190 nan 0.000 0.446 22 K N 3.418 123.895 120.400 0.129 0.000 2.489 22 K HA 0.156 4.476 4.320 -0.000 0.000 0.278 22 K C 1.149 177.817 176.600 0.114 0.000 1.000 22 K CA 0.579 56.929 56.287 0.104 0.000 1.012 22 K CB 0.542 33.097 32.500 0.092 0.000 0.903 22 K HN 0.816 nan 8.250 nan 0.000 0.485 23 A N 3.361 126.224 122.820 0.073 0.000 2.178 23 A HA -0.098 4.222 4.320 -0.000 0.000 0.218 23 A C 1.974 179.604 177.584 0.077 0.000 1.157 23 A CA 1.763 53.835 52.037 0.060 0.000 0.689 23 A CB -0.577 18.447 19.000 0.039 0.000 0.787 23 A HN 0.947 nan 8.150 nan 0.000 0.465 24 G N -1.814 107.045 108.800 0.098 0.000 2.396 24 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.214 24 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.214 24 G C 1.460 176.471 174.900 0.186 0.000 1.166 24 G CA 0.911 46.075 45.100 0.106 0.000 0.793 24 G HN 0.469 nan 8.290 nan 0.000 0.533 25 Y N 2.203 122.531 120.300 0.046 0.000 2.333 25 Y HA 0.300 4.850 4.550 -0.000 0.000 0.290 25 Y C 1.619 177.585 175.900 0.109 0.000 1.144 25 Y CA -0.122 58.025 58.100 0.079 0.000 1.228 25 Y CB -0.607 37.896 38.460 0.072 0.000 0.985 25 Y HN 0.250 nan 8.280 nan 0.000 0.542 26 A N -0.470 122.422 122.820 0.121 0.000 2.256 26 A HA 0.612 4.932 4.320 -0.000 0.000 0.318 26 A C 0.699 178.307 177.584 0.041 0.000 1.103 26 A CA -0.351 51.689 52.037 0.005 0.000 0.860 26 A CB 0.621 19.611 19.000 -0.016 0.000 1.182 26 A HN 0.244 nan 8.150 nan 0.000 0.501 27 R N -0.616 119.889 120.500 0.009 0.000 3.946 27 R HA -0.188 4.152 4.340 -0.000 0.000 0.329 27 R C 0.133 176.463 176.300 0.049 0.000 1.209 27 R CA 1.765 57.877 56.100 0.019 0.000 0.909 27 R CB -2.099 28.213 30.300 0.020 0.000 1.355 27 R HN 0.953 nan 8.270 nan 0.000 0.539 28 N N -3.180 115.572 118.700 0.087 0.000 1.893 28 N HA 0.104 4.844 4.740 -0.000 0.000 0.232 28 N C 0.304 175.968 175.510 0.257 0.000 1.392 28 N CA 0.401 53.534 53.050 0.139 0.000 0.801 28 N CB 0.552 39.124 38.487 0.142 0.000 1.084 28 N HN 0.070 nan 8.380 nan 0.000 0.479 29 F N 0.285 120.235 119.950 -0.000 0.000 1.746 29 F HA 0.329 4.856 4.527 -0.000 0.000 0.248 29 F C 0.700 176.432 175.800 -0.114 0.000 1.206 29 F CA -0.082 57.908 58.000 -0.016 0.000 1.313 29 F CB -0.278 38.776 39.000 0.090 0.000 1.848 29 F HN -0.249 nan 8.300 nan 0.000 0.333 30 L N 1.091 122.134 121.223 -0.300 0.000 2.127 30 L HA -0.097 4.243 4.340 -0.000 0.000 0.211 30 L C 0.858 177.551 176.870 -0.296 0.000 1.089 30 L CA 1.102 55.678 54.840 -0.440 0.000 0.757 30 L CB -0.945 40.832 42.059 -0.471 0.000 0.899 30 L HN 0.033 nan 8.230 nan 0.000 0.434 31 V N -2.893 116.907 119.914 -0.189 0.000 3.842 31 V HA 0.306 4.426 4.120 -0.000 0.000 0.281 31 V C -2.041 173.986 176.094 -0.112 0.000 1.228 31 V CA -1.645 60.575 62.300 -0.132 0.000 0.897 31 V CB -0.378 31.394 31.823 -0.084 0.000 1.257 31 V HN -0.075 nan 8.190 nan 0.000 0.451 32 P HA -0.200 nan 4.420 nan 0.000 0.019 32 P C 0.003 177.268 177.300 -0.057 0.000 0.520 32 P CA 1.880 64.952 63.100 -0.047 0.000 1.030 32 P CB -0.417 31.275 31.700 -0.012 0.000 1.886 33 Q N 0.347 120.082 119.800 -0.109 0.000 1.440 33 Q HA 0.147 4.487 4.340 -0.000 0.000 0.127 33 Q C 0.512 176.401 176.000 -0.186 0.000 0.640 33 Q CA 1.034 56.748 55.803 -0.148 0.000 0.587 33 Q CB -0.339 28.236 28.738 -0.273 0.000 1.015 33 Q HN 0.320 nan 8.270 nan 0.000 0.329 34 G N 1.613 110.301 108.800 -0.186 0.000 2.898 34 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.267 34 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.267 34 G C -0.028 174.746 174.900 -0.211 0.000 1.061 34 G CA 0.293 45.294 45.100 -0.166 0.000 1.230 34 G HN 0.083 nan 8.290 nan 0.000 0.569 35 K N -1.268 118.994 120.400 -0.230 0.000 2.570 35 K HA 0.570 4.890 4.320 -0.000 0.000 0.201 35 K C 0.444 176.928 176.600 -0.195 0.000 1.730 35 K CA 0.907 57.051 56.287 -0.239 0.000 1.034 35 K CB 1.067 33.343 32.500 -0.372 0.000 1.471 35 K HN 1.856 nan 8.250 nan 0.000 0.608 36 A N 0.314 123.025 122.820 -0.180 0.000 2.569 36 A HA 0.574 4.894 4.320 -0.000 0.000 0.292 36 A C -1.852 175.653 177.584 -0.132 0.000 1.032 36 A CA -0.446 51.502 52.037 -0.148 0.000 0.669 36 A CB 1.493 20.398 19.000 -0.158 0.000 1.290 36 A HN -0.095 nan 8.150 nan 0.000 0.422 37 V N 1.548 121.393 119.914 -0.115 0.000 2.686 37 V HA 0.713 4.833 4.120 -0.000 0.000 0.306 37 V C -2.756 173.288 176.094 -0.082 0.000 1.065 37 V CA -2.249 59.987 62.300 -0.106 0.000 0.894 37 V CB 2.271 34.015 31.823 -0.132 0.000 1.004 37 V HN 0.760 nan 8.190 nan 0.000 0.424 38 P HA 0.047 nan 4.420 nan 0.000 0.266 38 P C -0.650 176.630 177.300 -0.033 0.000 1.180 38 P CA 0.380 63.456 63.100 -0.042 0.000 0.765 38 P CB 0.419 32.100 31.700 -0.032 0.000 0.806 39 A N 2.540 125.350 122.820 -0.018 0.000 2.922 39 A HA 0.380 4.700 4.320 -0.000 0.000 0.298 39 A C 0.221 177.810 177.584 0.008 0.000 1.588 39 A CA 0.058 52.093 52.037 -0.004 0.000 1.288 39 A CB -0.938 18.063 19.000 0.002 0.000 1.130 39 A HN 0.492 nan 8.150 nan 0.000 0.557 40 T N -0.747 113.814 114.554 0.012 0.000 2.912 40 T HA 0.484 4.834 4.350 -0.000 0.000 0.326 40 T C 0.650 175.384 174.700 0.057 0.000 1.080 40 T CA -0.747 61.369 62.100 0.027 0.000 1.000 40 T CB 1.272 70.150 68.868 0.017 0.000 1.008 40 T HN 0.435 nan 8.240 nan 0.000 0.473 41 K N 2.637 123.075 120.400 0.064 0.000 2.988 41 K HA -0.385 3.935 4.320 -0.000 0.000 0.275 41 K C 1.861 178.561 176.600 0.166 0.000 0.706 41 K CA 2.825 59.169 56.287 0.095 0.000 1.177 41 K CB -0.895 31.664 32.500 0.097 0.000 0.936 41 K HN 0.782 nan 8.250 nan 0.000 0.672 42 K N -0.305 120.221 120.400 0.209 0.000 2.097 42 K HA -0.190 4.130 4.320 -0.000 0.000 0.214 42 K C 1.385 178.143 176.600 0.264 0.000 1.052 42 K CA 1.759 58.220 56.287 0.289 0.000 0.932 42 K CB -0.412 32.169 32.500 0.135 0.000 0.716 42 K HN 0.293 nan 8.250 nan 0.000 0.455 43 N N 0.543 119.316 118.700 0.122 0.000 2.575 43 N HA 0.013 4.753 4.740 -0.000 0.000 0.192 43 N C 1.321 176.902 175.510 0.119 0.000 1.200 43 N CA 0.881 53.955 53.050 0.040 0.000 0.897 43 N CB 0.110 38.573 38.487 -0.039 0.000 0.990 43 N HN 0.451 nan 8.380 nan 0.000 0.449 44 I N -2.713 117.965 120.570 0.181 0.000 3.416 44 I HA 0.117 4.287 4.170 -0.000 0.000 0.266 44 I C 0.964 177.166 176.117 0.141 0.000 1.067 44 I CA -0.303 61.088 61.300 0.151 0.000 1.560 44 I CB 0.091 38.139 38.000 0.081 0.000 1.826 44 I HN -0.293 nan 8.210 nan 0.000 0.385 45 E N 1.212 121.469 120.200 0.095 0.000 2.533 45 E HA -0.046 4.304 4.350 -0.000 0.000 0.203 45 E C 0.294 176.847 176.600 -0.079 0.000 1.101 45 E CA 1.205 57.601 56.400 -0.006 0.000 0.894 45 E CB 0.077 29.757 29.700 -0.034 0.000 0.843 45 E HN 0.459 nan 8.360 nan 0.000 0.552 46 F N -1.837 118.167 119.950 0.089 0.000 2.960 46 F HA 0.199 4.726 4.527 -0.000 0.000 0.345 46 F C 0.243 176.105 175.800 0.104 0.000 1.147 46 F CA -0.290 57.759 58.000 0.083 0.000 1.099 46 F CB 0.800 39.871 39.000 0.119 0.000 1.219 46 F HN -0.158 nan 8.300 nan 0.000 0.525 47 F N 0.169 120.213 119.950 0.156 0.000 2.779 47 F HA 0.151 4.678 4.527 0.000 0.000 0.345 47 F C 1.479 177.308 175.800 0.049 0.000 1.270 47 F CA -0.168 57.888 58.000 0.094 0.000 1.074 47 F CB 0.227 39.273 39.000 0.077 0.000 1.268 47 F HN -0.059 nan 8.300 nan 0.000 0.508 48 E N -0.161 120.124 120.200 0.140 0.000 2.364 48 E HA 0.156 4.506 4.350 -0.000 0.000 0.196 48 E C 1.667 178.289 176.600 0.036 0.000 0.990 48 E CA 1.009 57.460 56.400 0.084 0.000 0.886 48 E CB 0.124 29.853 29.700 0.049 0.000 0.866 48 E HN 0.262 nan 8.360 nan 0.000 0.493 49 A N 1.444 124.264 122.820 -0.000 0.000 2.021 49 A HA 0.054 4.374 4.320 -0.000 0.000 0.216 49 A C 2.094 179.663 177.584 -0.025 0.000 1.163 49 A CA 0.511 52.534 52.037 -0.023 0.000 0.676 49 A CB -0.244 18.728 19.000 -0.047 0.000 0.818 49 A HN 0.011 nan 8.150 nan 0.000 0.453 50 R N 0.213 120.690 120.500 -0.038 0.000 2.170 50 R HA -0.104 4.236 4.340 -0.000 0.000 0.242 50 R C 1.985 178.297 176.300 0.021 0.000 1.145 50 R CA 1.625 57.706 56.100 -0.032 0.000 0.984 50 R CB -0.483 29.800 30.300 -0.029 0.000 0.869 50 R HN 0.499 nan 8.270 nan 0.000 0.455 51 R N -0.514 120.009 120.500 0.039 0.000 2.057 51 R HA 0.176 4.516 4.340 -0.000 0.000 0.224 51 R C 1.784 178.095 176.300 0.019 0.000 1.136 51 R CA 1.459 57.582 56.100 0.038 0.000 0.968 51 R CB -0.760 29.568 30.300 0.046 0.000 0.863 51 R HN 0.174 nan 8.270 nan 0.000 0.433 52 A N 0.956 123.783 122.820 0.011 0.000 2.261 52 A HA -0.016 4.304 4.320 -0.000 0.000 0.208 52 A C 0.584 178.166 177.584 -0.003 0.000 1.223 52 A CA 0.188 52.227 52.037 0.003 0.000 0.833 52 A CB -0.497 18.502 19.000 -0.002 0.000 0.830 52 A HN 0.278 nan 8.150 nan 0.000 0.483 53 E N 0.276 120.474 120.200 -0.004 0.000 2.325 53 E HA 0.363 4.713 4.350 -0.000 0.000 0.295 53 E C 0.055 176.654 176.600 -0.003 0.000 1.461 53 E CA -0.005 56.389 56.400 -0.010 0.000 1.698 53 E CB -0.279 29.408 29.700 -0.020 0.000 1.496 53 E HN 0.641 nan 8.360 nan 0.000 0.474 54 L N -2.697 118.527 121.223 0.000 0.000 1.335 54 L HA 0.151 4.491 4.340 -0.000 0.000 0.041 54 L C 1.519 178.392 176.870 0.005 0.000 1.649 54 L CA -0.477 54.366 54.840 0.005 0.000 1.038 54 L CB -0.337 41.727 42.059 0.009 0.000 1.978 54 L HN -0.122 nan 8.230 nan 0.000 0.410 55 E N 1.423 121.626 120.200 0.005 0.000 2.208 55 E HA -0.187 4.163 4.350 -0.000 0.000 0.202 55 E C 1.867 178.468 176.600 0.001 0.000 1.014 55 E CA 2.503 58.906 56.400 0.003 0.000 0.819 55 E CB -0.205 29.497 29.700 0.003 0.000 0.735 55 E HN 0.613 nan 8.360 nan 0.000 0.469 56 A N -0.450 122.370 122.820 -0.001 0.000 1.973 56 A HA 0.040 4.360 4.320 -0.000 0.000 0.210 56 A C 1.871 179.453 177.584 -0.004 0.000 1.200 56 A CA 1.271 53.306 52.037 -0.003 0.000 0.707 56 A CB -0.063 18.933 19.000 -0.005 0.000 0.862 56 A HN 0.261 nan 8.150 nan 0.000 0.461 57 K N -1.466 118.932 120.400 -0.003 0.000 2.218 57 K HA 0.304 4.624 4.320 -0.000 0.000 0.214 57 K C 0.332 176.933 176.600 0.000 0.000 1.033 57 K CA 0.170 56.455 56.287 -0.004 0.000 0.949 57 K CB -0.661 31.835 32.500 -0.007 0.000 0.993 57 K HN 0.028 nan 8.250 nan 0.000 0.464 58 L N 1.244 122.468 121.223 0.002 0.000 2.697 58 L HA 0.258 4.598 4.340 -0.000 0.000 0.239 58 L C 0.209 177.087 176.870 0.014 0.000 1.430 58 L CA 0.524 55.368 54.840 0.007 0.000 1.193 58 L CB -0.368 41.695 42.059 0.007 0.000 1.516 58 L HN 0.637 nan 8.230 nan 0.000 0.439 59 A N 0.145 122.973 122.820 0.013 0.000 2.442 59 A HA 0.182 4.502 4.320 -0.000 0.000 0.158 59 A C 1.297 178.890 177.584 0.014 0.000 1.759 59 A CA 0.409 52.456 52.037 0.016 0.000 1.304 59 A CB 0.231 19.236 19.000 0.008 0.000 1.570 59 A HN 0.430 nan 8.150 nan 0.000 0.440 60 E N -1.084 119.121 120.200 0.008 0.000 2.571 60 E HA 0.346 4.696 4.350 -0.000 0.000 0.222 60 E C 0.886 177.489 176.600 0.004 0.000 0.904 60 E CA 0.811 57.214 56.400 0.005 0.000 1.157 60 E CB 0.066 29.765 29.700 -0.001 0.000 1.158 60 E HN 0.324 nan 8.360 nan 0.000 0.540 61 V N 0.926 120.842 119.914 0.004 0.000 3.431 61 V HA 0.177 4.297 4.120 -0.000 0.000 0.253 61 V C 0.093 176.190 176.094 0.004 0.000 1.184 61 V CA 0.098 62.399 62.300 0.002 0.000 1.104 61 V CB -0.138 31.684 31.823 -0.001 0.000 0.799 61 V HN 0.346 nan 8.190 nan 0.000 0.462 62 L N 1.469 122.697 121.223 0.008 0.000 2.546 62 L HA 0.340 4.680 4.340 -0.000 0.000 0.272 62 L C 1.068 177.942 176.870 0.006 0.000 1.327 62 L CA 1.105 55.950 54.840 0.008 0.000 1.199 62 L CB -1.623 40.446 42.059 0.016 0.000 1.401 62 L HN 0.100 nan 8.230 nan 0.000 0.440 63 A N 1.621 124.442 122.820 0.002 0.000 2.415 63 A HA 0.597 4.917 4.320 -0.000 0.000 0.248 63 A C 2.149 179.729 177.584 -0.006 0.000 1.299 63 A CA 0.384 52.421 52.037 0.001 0.000 0.899 63 A CB -0.268 18.733 19.000 0.002 0.000 0.997 63 A HN 0.755 nan 8.150 nan 0.000 0.506 64 A N -0.488 122.325 122.820 -0.012 0.000 1.971 64 A HA 0.084 4.404 4.320 -0.000 0.000 0.222 64 A C 1.790 179.361 177.584 -0.022 0.000 1.182 64 A CA 2.442 54.469 52.037 -0.018 0.000 0.649 64 A CB -0.224 18.761 19.000 -0.024 0.000 0.818 64 A HN 1.615 nan 8.150 nan 0.000 0.458 65 A N -2.024 120.777 122.820 -0.031 0.000 2.552 65 A HA 0.087 4.407 4.320 -0.000 0.000 0.177 65 A C 0.968 178.532 177.584 -0.033 0.000 1.677 65 A CA 0.667 52.686 52.037 -0.029 0.000 1.096 65 A CB -1.285 17.691 19.000 -0.040 0.000 1.174 65 A HN 0.716 nan 8.150 nan 0.000 0.435 66 N N 0.926 119.603 118.700 -0.038 0.000 2.417 66 N HA -0.051 4.689 4.740 -0.000 0.000 0.187 66 N C 1.319 176.845 175.510 0.026 0.000 1.027 66 N CA 1.064 54.111 53.050 -0.006 0.000 0.891 66 N CB -0.104 38.409 38.487 0.044 0.000 0.956 66 N HN 0.465 nan 8.380 nan 0.000 0.442 67 A N 0.616 123.446 122.820 0.017 0.000 2.259 67 A HA 0.129 4.449 4.320 -0.000 0.000 0.208 67 A C 1.939 179.543 177.584 0.034 0.000 1.201 67 A CA -0.309 51.742 52.037 0.024 0.000 0.824 67 A CB -0.214 18.796 19.000 0.016 0.000 0.838 67 A HN 0.129 nan 8.150 nan 0.000 0.485 68 R N 0.166 120.690 120.500 0.039 0.000 2.094 68 R HA -0.218 4.122 4.340 -0.000 0.000 0.239 68 R C 2.414 178.766 176.300 0.088 0.000 1.137 68 R CA 1.672 57.811 56.100 0.064 0.000 0.943 68 R CB -1.116 29.227 30.300 0.072 0.000 0.850 68 R HN 0.539 nan 8.270 nan 0.000 0.433 69 A N 1.925 124.798 122.820 0.088 0.000 1.927 69 A HA -0.217 4.103 4.320 -0.000 0.000 0.220 69 A C 1.952 179.585 177.584 0.081 0.000 1.185 69 A CA 2.015 54.112 52.037 0.101 0.000 0.639 69 A CB -0.324 18.728 19.000 0.087 0.000 0.820 69 A HN 0.394 nan 8.150 nan 0.000 0.451 70 E N 0.125 120.358 120.200 0.056 0.000 2.107 70 E HA -0.144 4.206 4.350 -0.000 0.000 0.191 70 E C 1.765 178.389 176.600 0.041 0.000 0.982 70 E CA 1.328 57.753 56.400 0.042 0.000 0.809 70 E CB -0.466 29.250 29.700 0.027 0.000 0.756 70 E HN 0.593 nan 8.360 nan 0.000 0.459 71 K N 0.916 121.342 120.400 0.043 0.000 2.097 71 K HA 0.050 4.370 4.320 -0.000 0.000 0.206 71 K C 1.280 177.904 176.600 0.040 0.000 1.049 71 K CA 0.364 56.673 56.287 0.037 0.000 0.933 71 K CB -0.015 32.506 32.500 0.035 0.000 0.717 71 K HN 0.130 nan 8.250 nan 0.000 0.442 72 I N 1.359 121.964 120.570 0.059 0.000 2.291 72 I HA 0.034 4.204 4.170 -0.000 0.000 0.292 72 I C -0.078 176.071 176.117 0.054 0.000 1.064 72 I CA 0.176 61.510 61.300 0.056 0.000 1.269 72 I CB -0.077 37.974 38.000 0.086 0.000 1.418 72 I HN 0.428 nan 8.210 nan 0.000 0.485 73 N N 4.619 123.340 118.700 0.034 0.000 2.378 73 N HA 0.096 4.836 4.740 -0.000 0.000 0.317 73 N C 0.159 175.681 175.510 0.020 0.000 0.705 73 N CA -0.264 52.806 53.050 0.033 0.000 0.671 73 N CB 0.071 38.579 38.487 0.035 0.000 2.307 73 N HN 0.401 nan 8.380 nan 0.000 1.211 74 A N 1.587 124.417 122.820 0.015 0.000 2.655 74 A HA 0.516 4.836 4.320 -0.000 0.000 0.297 74 A C -0.432 177.154 177.584 0.003 0.000 1.461 74 A CA 0.018 52.060 52.037 0.009 0.000 1.146 74 A CB -0.991 18.014 19.000 0.008 0.000 1.108 74 A HN 0.357 nan 8.150 nan 0.000 0.550 75 L N 1.379 122.604 121.223 0.002 0.000 2.301 75 L HA 0.573 4.913 4.340 -0.000 0.000 0.264 75 L C 0.521 177.389 176.870 -0.003 0.000 1.016 75 L CA -0.757 54.081 54.840 -0.004 0.000 0.821 75 L CB 1.541 43.596 42.059 -0.007 0.000 1.346 75 L HN 0.551 nan 8.230 nan 0.000 0.429 76 E N 0.130 120.326 120.200 -0.007 0.000 3.012 76 E HA 0.203 4.553 4.350 -0.000 0.000 0.228 76 E C -0.974 175.623 176.600 -0.005 0.000 1.184 76 E CA -0.644 55.753 56.400 -0.005 0.000 1.407 76 E CB 0.190 29.886 29.700 -0.007 0.000 1.438 76 E HN 0.648 nan 8.360 nan 0.000 0.435 77 T N -0.650 113.903 114.554 -0.002 0.000 3.316 77 T HA -0.122 4.228 4.350 -0.000 0.000 0.428 77 T C 0.123 174.821 174.700 -0.003 0.000 0.768 77 T CA 0.408 62.507 62.100 -0.001 0.000 2.252 77 T CB -1.956 66.912 68.868 -0.001 0.000 1.703 77 T HN 0.318 nan 8.240 nan 0.000 0.702 78 V N 3.153 123.065 119.914 -0.005 0.000 2.416 78 V HA 0.421 4.541 4.120 -0.000 0.000 0.267 78 V C 1.231 177.325 176.094 0.001 0.000 1.007 78 V CA 0.756 63.049 62.300 -0.011 0.000 1.102 78 V CB -0.152 31.659 31.823 -0.020 0.000 1.035 78 V HN 0.970 nan 8.190 nan 0.000 0.473 79 T N 2.890 117.444 114.554 -0.001 0.000 2.912 79 T HA 0.783 5.133 4.350 -0.000 0.000 0.299 79 T C -0.949 173.755 174.700 0.007 0.000 1.052 79 T CA -0.694 61.411 62.100 0.009 0.000 0.996 79 T CB 1.907 70.778 68.868 0.006 0.000 1.070 79 T HN 0.258 nan 8.240 nan 0.000 0.465 80 I N 2.193 122.774 120.570 0.019 0.000 2.439 80 I HA 0.536 4.706 4.170 -0.000 0.000 0.285 80 I C 0.411 176.541 176.117 0.021 0.000 1.021 80 I CA -1.259 60.051 61.300 0.017 0.000 1.091 80 I CB 1.740 39.754 38.000 0.023 0.000 1.242 80 I HN 0.978 nan 8.210 nan 0.000 0.439 81 A N 4.100 126.925 122.820 0.009 0.000 2.544 81 A HA 0.154 4.474 4.320 -0.000 0.000 0.301 81 A C 1.146 178.739 177.584 0.017 0.000 1.368 81 A CA 0.036 52.076 52.037 0.006 0.000 1.045 81 A CB 0.169 19.162 19.000 -0.012 0.000 1.129 81 A HN 0.775 nan 8.150 nan 0.000 0.540 82 S N 2.478 118.201 115.700 0.038 0.000 2.660 82 S HA 0.069 4.539 4.470 -0.000 0.000 0.223 82 S C 0.299 174.953 174.600 0.089 0.000 0.963 82 S CA 0.208 58.447 58.200 0.066 0.000 0.932 82 S CB -1.014 62.234 63.200 0.079 0.000 0.775 82 S HN 0.738 nan 8.310 nan 0.000 0.531 83 K N 0.057 120.475 120.400 0.029 0.000 7.076 83 K HA -0.128 4.192 4.320 -0.000 0.000 0.747 83 K C -0.331 176.310 176.600 0.068 0.000 2.505 83 K CA 0.420 56.681 56.287 -0.043 0.000 1.814 83 K CB -1.577 30.828 32.500 -0.159 0.000 2.142 83 K HN 0.382 nan 8.250 nan 0.000 0.274 84 A N 1.995 124.819 122.820 0.006 0.000 2.271 84 A HA 0.873 5.193 4.320 -0.000 0.000 0.288 84 A C 0.569 178.288 177.584 0.225 0.000 1.094 84 A CA 0.448 52.553 52.037 0.113 0.000 0.828 84 A CB 1.469 20.495 19.000 0.044 0.000 1.091 84 A HN 1.072 nan 8.150 nan 0.000 0.493 85 G N -0.438 108.556 108.800 0.323 0.000 2.519 85 G HA2 0.496 4.456 3.960 -0.000 0.000 0.292 85 G HA3 0.496 4.456 3.960 -0.000 0.000 0.292 85 G C -1.541 173.479 174.900 0.200 0.000 1.507 85 G CA -0.163 45.207 45.100 0.450 0.000 0.806 85 G HN 1.018 nan 8.290 nan 0.000 0.523 86 D N 0.730 121.218 120.400 0.146 0.000 3.205 86 D HA -0.132 4.508 4.640 -0.000 0.000 0.227 86 D C 0.420 176.750 176.300 0.049 0.000 1.171 86 D CA 1.638 55.678 54.000 0.066 0.000 0.929 86 D CB -0.284 40.529 40.800 0.022 0.000 0.900 86 D HN 0.901 nan 8.370 nan 0.000 0.404 87 E N -1.190 119.038 120.200 0.046 0.000 2.971 87 E HA -0.121 4.229 4.350 -0.000 0.000 0.278 87 E C 0.693 177.313 176.600 0.034 0.000 1.009 87 E CA 1.678 58.097 56.400 0.032 0.000 0.862 87 E CB -1.466 28.246 29.700 0.021 0.000 1.436 87 E HN 1.304 nan 8.360 nan 0.000 0.434 88 G N -1.001 107.829 108.800 0.050 0.000 3.292 88 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.636 88 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.636 88 G C -0.172 174.759 174.900 0.051 0.000 1.069 88 G CA 0.152 45.281 45.100 0.048 0.000 0.890 88 G HN 0.166 nan 8.290 nan 0.000 0.427 89 K N 0.156 120.604 120.400 0.079 0.000 1.833 89 K HA 0.702 5.022 4.320 -0.000 0.000 0.253 89 K C -1.164 175.503 176.600 0.111 0.000 0.656 89 K CA -0.564 55.767 56.287 0.073 0.000 0.463 89 K CB 0.612 33.145 32.500 0.054 0.000 1.873 89 K HN 0.577 nan 8.250 nan 0.000 0.599 90 L N 1.068 122.360 121.223 0.116 0.000 2.408 90 L HA 0.433 4.773 4.340 -0.000 0.000 0.268 90 L C 0.455 177.441 176.870 0.193 0.000 0.986 90 L CA -0.178 54.754 54.840 0.153 0.000 0.820 90 L CB 1.328 43.442 42.059 0.091 0.000 1.303 90 L HN 0.506 nan 8.230 nan 0.000 0.411 91 F N 0.356 120.310 119.950 0.007 0.000 2.530 91 F HA 0.343 4.870 4.527 -0.000 0.000 0.292 91 F C 1.521 177.326 175.800 0.008 0.000 1.109 91 F CA 0.365 58.368 58.000 0.006 0.000 1.450 91 F CB 0.240 39.242 39.000 0.004 0.000 1.114 91 F HN 0.550 nan 8.300 nan 0.000 0.560 92 G N -1.261 107.651 108.800 0.187 0.000 2.702 92 G HA2 0.455 4.415 3.960 -0.000 0.000 0.254 92 G HA3 0.455 4.415 3.960 -0.000 0.000 0.254 92 G C -0.990 173.952 174.900 0.070 0.000 1.380 92 G CA -0.451 44.713 45.100 0.107 0.000 1.042 92 G HN -0.024 nan 8.290 nan 0.000 0.557 93 S N 0.405 116.139 115.700 0.056 0.000 2.746 93 S HA 0.274 4.744 4.470 -0.000 0.000 0.273 93 S C -0.541 174.086 174.600 0.046 0.000 1.172 93 S CA -0.412 57.816 58.200 0.046 0.000 1.116 93 S CB 0.911 64.129 63.200 0.031 0.000 1.057 93 S HN 0.399 nan 8.310 nan 0.000 0.483 94 I N 3.665 124.272 120.570 0.062 0.000 2.243 94 I HA 0.268 4.438 4.170 -0.000 0.000 0.297 94 I C 1.224 177.356 176.117 0.025 0.000 1.161 94 I CA 0.171 61.505 61.300 0.056 0.000 1.298 94 I CB -0.720 37.343 38.000 0.104 0.000 1.475 94 I HN 0.718 nan 8.210 nan 0.000 0.561 95 G N 4.316 113.117 108.800 0.003 0.000 2.571 95 G HA2 0.082 4.042 3.960 -0.000 0.000 0.225 95 G HA3 0.082 4.042 3.960 -0.000 0.000 0.225 95 G C 1.063 175.940 174.900 -0.039 0.000 1.731 95 G CA 1.014 46.101 45.100 -0.021 0.000 0.858 95 G HN 0.451 nan 8.290 nan 0.000 0.611 96 T N -2.202 112.346 114.554 -0.010 0.000 3.311 96 T HA 0.148 4.498 4.350 -0.000 0.000 0.239 96 T C 2.115 176.829 174.700 0.023 0.000 0.976 96 T CA 0.839 62.944 62.100 0.009 0.000 1.283 96 T CB -0.144 68.735 68.868 0.019 0.000 1.113 96 T HN 0.178 nan 8.240 nan 0.000 0.392 97 R N 2.132 122.645 120.500 0.022 0.000 2.159 97 R HA -0.268 4.072 4.340 -0.000 0.000 0.252 97 R C 1.972 178.274 176.300 0.005 0.000 1.144 97 R CA 2.923 59.035 56.100 0.021 0.000 0.961 97 R CB -0.796 29.514 30.300 0.016 0.000 0.877 97 R HN 0.739 nan 8.270 nan 0.000 0.444 98 D N 0.354 120.753 120.400 -0.002 0.000 2.097 98 D HA -0.200 4.440 4.640 -0.000 0.000 0.195 98 D C 1.862 178.140 176.300 -0.037 0.000 0.989 98 D CA 1.549 55.541 54.000 -0.013 0.000 0.827 98 D CB -0.377 40.422 40.800 -0.000 0.000 0.966 98 D HN 0.275 nan 8.370 nan 0.000 0.456 99 I N 1.059 121.607 120.570 -0.036 0.000 2.226 99 I HA -0.164 4.006 4.170 -0.000 0.000 0.245 99 I C 2.469 178.491 176.117 -0.158 0.000 1.100 99 I CA 1.349 62.610 61.300 -0.065 0.000 1.374 99 I CB -1.549 36.432 38.000 -0.030 0.000 1.057 99 I HN 0.140 nan 8.210 nan 0.000 0.413 100 A N 0.421 123.181 122.820 -0.100 0.000 1.970 100 A HA -0.180 4.140 4.320 -0.000 0.000 0.216 100 A C 1.945 179.401 177.584 -0.214 0.000 1.170 100 A CA 1.427 53.332 52.037 -0.220 0.000 0.645 100 A CB -0.641 18.461 19.000 0.169 0.000 0.816 100 A HN 0.398 nan 8.150 nan 0.000 0.447 101 D N -0.356 119.982 120.400 -0.104 0.000 2.349 101 D HA 0.232 4.872 4.640 -0.000 0.000 0.224 101 D C 1.266 177.509 176.300 -0.093 0.000 1.029 101 D CA 0.647 54.601 54.000 -0.077 0.000 0.879 101 D CB -0.110 40.669 40.800 -0.034 0.000 0.906 101 D HN 0.298 nan 8.370 nan 0.000 0.528 102 A N 0.272 123.012 122.820 -0.133 0.000 2.176 102 A HA 0.148 4.468 4.320 -0.000 0.000 0.214 102 A C 1.318 178.832 177.584 -0.116 0.000 1.327 102 A CA 0.696 52.666 52.037 -0.112 0.000 1.015 102 A CB -0.772 18.157 19.000 -0.120 0.000 0.818 102 A HN 0.342 nan 8.150 nan 0.000 0.500 103 V N -5.368 114.480 119.914 -0.110 0.000 3.330 103 V HA 0.226 4.346 4.120 -0.000 0.000 0.309 103 V C 1.088 177.149 176.094 -0.055 0.000 1.481 103 V CA 0.853 63.099 62.300 -0.090 0.000 1.068 103 V CB -0.481 31.275 31.823 -0.111 0.000 0.935 103 V HN 0.280 nan 8.190 nan 0.000 0.453 104 T N 0.784 115.310 114.554 -0.047 0.000 3.439 104 T HA 0.423 4.773 4.350 -0.000 0.000 0.251 104 T C 1.426 176.111 174.700 -0.025 0.000 1.108 104 T CA 1.095 63.177 62.100 -0.030 0.000 0.982 104 T CB -0.387 68.466 68.868 -0.025 0.000 1.024 104 T HN 0.798 nan 8.240 nan 0.000 0.573 105 A N 1.452 124.256 122.820 -0.027 0.000 1.858 105 A HA 0.546 4.866 4.320 -0.000 0.000 0.215 105 A C 2.138 179.712 177.584 -0.017 0.000 1.320 105 A CA 0.714 52.739 52.037 -0.021 0.000 0.601 105 A CB -1.199 17.787 19.000 -0.023 0.000 0.976 105 A HN 0.651 nan 8.150 nan 0.000 0.470 106 A N -0.859 121.952 122.820 -0.016 0.000 2.478 106 A HA 0.423 4.743 4.320 -0.000 0.000 0.239 106 A C 1.648 179.226 177.584 -0.011 0.000 1.480 106 A CA 1.069 53.099 52.037 -0.012 0.000 1.308 106 A CB -1.826 17.168 19.000 -0.011 0.000 0.899 106 A HN 2.138 nan 8.150 nan 0.000 0.600 107 G N -1.221 107.572 108.800 -0.012 0.000 2.284 107 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.268 107 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.268 107 G C 0.591 175.485 174.900 -0.010 0.000 0.980 107 G CA 0.576 45.670 45.100 -0.010 0.000 0.631 107 G HN 1.027 nan 8.290 nan 0.000 0.548 108 V N 0.106 120.013 119.914 -0.012 0.000 3.332 108 V HA 0.435 4.555 4.120 -0.000 0.000 0.305 108 V C 0.439 176.525 176.094 -0.015 0.000 1.114 108 V CA 1.136 63.429 62.300 -0.012 0.000 1.194 108 V CB 1.022 32.836 31.823 -0.015 0.000 1.027 108 V HN 0.620 nan 8.190 nan 0.000 0.492 109 E N 0.531 120.726 120.200 -0.009 0.000 2.313 109 E HA 0.527 4.877 4.350 -0.000 0.000 0.280 109 E C -0.758 175.849 176.600 0.011 0.000 0.898 109 E CA -0.619 55.778 56.400 -0.006 0.000 0.803 109 E CB 1.568 31.269 29.700 0.002 0.000 1.286 109 E HN 0.622 nan 8.360 nan 0.000 0.401 110 V N -0.196 119.723 119.914 0.008 0.000 3.302 110 V HA 0.955 5.075 4.120 -0.000 0.000 0.316 110 V C 0.768 176.953 176.094 0.151 0.000 1.111 110 V CA -0.568 61.775 62.300 0.073 0.000 1.029 110 V CB 1.267 33.115 31.823 0.041 0.000 1.170 110 V HN 0.795 nan 8.190 nan 0.000 0.452 111 A N 0.966 123.963 122.820 0.295 0.000 2.251 111 A HA 0.522 4.842 4.320 -0.000 0.000 0.277 111 A C 0.937 178.812 177.584 0.484 0.000 1.313 111 A CA 0.799 53.009 52.037 0.287 0.000 0.813 111 A CB -0.047 19.049 19.000 0.160 0.000 1.210 111 A HN 1.256 nan 8.150 nan 0.000 0.509 112 K N -3.409 117.178 120.400 0.311 0.000 2.770 112 K HA 0.140 4.460 4.320 -0.000 0.000 0.195 112 K C 1.053 177.743 176.600 0.150 0.000 1.515 112 K CA 0.684 57.164 56.287 0.321 0.000 1.199 112 K CB -0.101 32.496 32.500 0.162 0.000 1.681 112 K HN 0.291 nan 8.250 nan 0.000 0.586 113 S N 2.035 117.750 115.700 0.025 0.000 2.641 113 S HA -0.041 4.429 4.470 -0.000 0.000 0.239 113 S C 0.234 174.746 174.600 -0.146 0.000 0.972 113 S CA 0.779 58.957 58.200 -0.036 0.000 0.954 113 S CB -0.392 62.793 63.200 -0.025 0.000 0.767 113 S HN 0.291 nan 8.310 nan 0.000 0.539 114 E N 1.682 121.666 120.200 -0.360 0.000 2.335 114 E HA 0.117 4.467 4.350 -0.000 0.000 0.191 114 E C 0.616 176.912 176.600 -0.508 0.000 1.077 114 E CA -0.236 55.755 56.400 -0.681 0.000 1.010 114 E CB -1.074 27.696 29.700 -1.550 0.000 1.141 114 E HN 0.486 nan 8.360 nan 0.000 0.452 115 V N -0.731 119.090 119.914 -0.156 0.000 2.963 115 V HA 0.333 4.453 4.120 -0.000 0.000 0.306 115 V C 0.472 176.531 176.094 -0.058 0.000 1.077 115 V CA -0.753 61.543 62.300 -0.008 0.000 1.124 115 V CB 0.925 32.758 31.823 0.017 0.000 0.987 115 V HN 0.051 nan 8.190 nan 0.000 0.487 116 R N 2.758 123.239 120.500 -0.031 0.000 2.681 116 R HA 0.551 4.891 4.340 -0.000 0.000 0.277 116 R C -1.111 175.155 176.300 -0.056 0.000 1.563 116 R CA -0.171 55.890 56.100 -0.065 0.000 1.673 116 R CB -0.000 30.263 30.300 -0.062 0.000 1.258 116 R HN 0.887 nan 8.270 nan 0.000 0.650 117 L N 2.709 123.899 121.223 -0.055 0.000 2.408 117 L HA 0.460 4.800 4.340 -0.000 0.000 0.257 117 L C -1.611 175.239 176.870 -0.035 0.000 1.053 117 L CA -1.823 52.988 54.840 -0.048 0.000 0.922 117 L CB 1.622 43.647 42.059 -0.057 0.000 1.261 117 L HN 0.173 nan 8.230 nan 0.000 0.458 118 P HA -0.156 nan 4.420 nan 0.000 0.219 118 P C -0.112 177.179 177.300 -0.015 0.000 1.144 118 P CA 1.330 64.414 63.100 -0.027 0.000 0.806 118 P CB 0.041 31.727 31.700 -0.024 0.000 0.771 119 N N -2.548 116.148 118.700 -0.007 0.000 2.774 119 N HA 0.257 4.997 4.740 -0.000 0.000 0.264 119 N C -0.331 175.182 175.510 0.005 0.000 1.415 119 N CA -0.903 52.147 53.050 0.001 0.000 0.815 119 N CB 0.124 38.617 38.487 0.009 0.000 1.514 119 N HN -0.172 nan 8.380 nan 0.000 0.523 120 G N 0.311 109.116 108.800 0.009 0.000 2.307 120 G HA2 0.310 4.270 3.960 -0.000 0.000 0.271 120 G HA3 0.310 4.270 3.960 -0.000 0.000 0.271 120 G C 0.273 175.191 174.900 0.030 0.000 1.191 120 G CA -0.355 44.752 45.100 0.012 0.000 1.024 120 G HN 0.433 nan 8.290 nan 0.000 0.441 121 V N 3.207 123.140 119.914 0.031 0.000 2.790 121 V HA -0.117 4.003 4.120 -0.000 0.000 0.304 121 V C 0.925 177.083 176.094 0.107 0.000 1.142 121 V CA 0.452 62.806 62.300 0.091 0.000 1.282 121 V CB 0.126 31.977 31.823 0.046 0.000 0.877 121 V HN 0.506 nan 8.190 nan 0.000 0.504 122 L N 5.534 126.836 121.223 0.131 0.000 2.569 122 L HA 0.575 4.915 4.340 -0.000 0.000 0.247 122 L C 0.598 177.511 176.870 0.072 0.000 1.135 122 L CA -0.274 54.610 54.840 0.073 0.000 0.812 122 L CB 0.288 42.372 42.059 0.042 0.000 1.431 122 L HN 0.456 nan 8.230 nan 0.000 0.499 123 R N -0.937 119.584 120.500 0.035 0.000 2.343 123 R HA 0.620 4.960 4.340 -0.000 0.000 0.320 123 R C -0.846 175.455 176.300 0.001 0.000 0.956 123 R CA 0.014 56.131 56.100 0.027 0.000 0.836 123 R CB 1.252 31.568 30.300 0.026 0.000 1.151 123 R HN 0.803 nan 8.270 nan 0.000 0.450 124 T N -0.540 114.004 114.554 -0.017 0.000 2.931 124 T HA 0.205 4.555 4.350 -0.000 0.000 0.125 124 T C 0.352 175.037 174.700 -0.026 0.000 0.794 124 T CA 0.028 62.108 62.100 -0.034 0.000 0.708 124 T CB 0.734 69.556 68.868 -0.076 0.000 2.018 124 T HN 0.502 nan 8.240 nan 0.000 0.312 125 T N -0.506 114.016 114.554 -0.054 0.000 3.598 125 T HA 0.189 4.539 4.350 -0.000 0.000 0.281 125 T C 0.786 175.457 174.700 -0.050 0.000 0.905 125 T CA 0.377 62.457 62.100 -0.032 0.000 0.800 125 T CB -1.103 67.757 68.868 -0.013 0.000 1.145 125 T HN 0.659 nan 8.240 nan 0.000 0.837 126 G N 1.076 109.833 108.800 -0.071 0.000 2.593 126 G HA2 0.360 4.320 3.960 -0.000 0.000 0.279 126 G HA3 0.360 4.320 3.960 -0.000 0.000 0.279 126 G C -0.202 174.648 174.900 -0.082 0.000 1.329 126 G CA -0.159 44.901 45.100 -0.067 0.000 1.036 126 G HN 0.440 nan 8.290 nan 0.000 0.555 127 E N -0.589 119.580 120.200 -0.051 0.000 2.392 127 E HA 0.027 4.377 4.350 -0.000 0.000 0.264 127 E C -0.582 175.998 176.600 -0.033 0.000 1.024 127 E CA -0.272 56.118 56.400 -0.017 0.000 0.903 127 E CB 0.283 29.987 29.700 0.007 0.000 0.963 127 E HN 0.371 nan 8.360 nan 0.000 0.432 128 H N 2.930 122.005 119.070 0.010 0.000 2.488 128 H HA 0.060 4.616 4.556 -0.000 0.000 0.322 128 H C 0.024 175.361 175.328 0.015 0.000 1.078 128 H CA -0.120 55.935 56.048 0.012 0.000 1.260 128 H CB 1.355 31.125 29.762 0.014 0.000 1.425 128 H HN 0.679 nan 8.280 nan 0.000 0.471 129 E N 3.573 123.898 120.200 0.210 0.000 2.405 129 E HA -0.004 4.346 4.350 -0.000 0.000 0.194 129 E C -0.044 176.610 176.600 0.090 0.000 1.149 129 E CA -0.232 56.236 56.400 0.114 0.000 0.933 129 E CB -0.047 29.703 29.700 0.082 0.000 1.028 129 E HN 0.378 nan 8.360 nan 0.000 0.487 130 V N 0.029 119.998 119.914 0.091 0.000 2.434 130 V HA 0.039 4.159 4.120 -0.000 0.000 0.281 130 V C 0.087 176.220 176.094 0.066 0.000 1.005 130 V CA -0.164 62.155 62.300 0.032 0.000 1.089 130 V CB 1.016 32.828 31.823 -0.019 0.000 0.978 130 V HN 0.008 nan 8.190 nan 0.000 0.474 131 S N 6.402 122.130 115.700 0.046 0.000 2.835 131 S HA 0.353 4.823 4.470 -0.000 0.000 0.286 131 S C -0.152 174.505 174.600 0.096 0.000 1.194 131 S CA -0.376 57.862 58.200 0.063 0.000 1.031 131 S CB -0.105 63.092 63.200 -0.005 0.000 1.216 131 S HN 0.764 nan 8.310 nan 0.000 0.502 132 F N 4.230 124.180 119.950 -0.000 0.000 2.514 132 F HA -0.047 4.480 4.527 -0.000 0.000 0.319 132 F C 1.165 176.987 175.800 0.036 0.000 1.282 132 F CA 0.050 58.054 58.000 0.008 0.000 1.052 132 F CB -0.200 38.808 39.000 0.013 0.000 1.479 132 F HN 0.453 nan 8.300 nan 0.000 0.659 133 Q N 5.680 125.372 119.800 -0.180 0.000 2.431 133 Q HA 0.055 4.395 4.340 -0.000 0.000 0.234 133 Q C 0.905 176.755 176.000 -0.250 0.000 1.203 133 Q CA -0.155 55.581 55.803 -0.112 0.000 0.902 133 Q CB 0.650 29.337 28.738 -0.084 0.000 1.455 133 Q HN 0.686 nan 8.270 nan 0.000 0.515 134 V N 4.538 124.318 119.914 -0.223 0.000 2.264 134 V HA -0.187 3.933 4.120 -0.000 0.000 0.183 134 V C 0.945 177.025 176.094 -0.024 0.000 0.878 134 V CA 1.013 63.191 62.300 -0.204 0.000 1.085 134 V CB -0.443 31.355 31.823 -0.041 0.000 0.688 134 V HN 0.966 nan 8.190 nan 0.000 0.479 135 H N -0.502 118.536 119.070 -0.054 0.000 2.929 135 H HA -0.021 4.535 4.556 -0.000 0.000 0.358 135 H C 1.512 176.842 175.328 0.004 0.000 1.111 135 H CA 0.547 56.580 56.048 -0.025 0.000 1.409 135 H CB 0.788 30.544 29.762 -0.011 0.000 1.373 135 H HN 0.581 nan 8.280 nan 0.000 0.610 136 S N 1.598 117.286 115.700 -0.020 0.000 2.571 136 S HA -0.125 4.345 4.470 -0.000 0.000 0.245 136 S C 0.954 175.534 174.600 -0.033 0.000 0.976 136 S CA 0.980 59.153 58.200 -0.045 0.000 0.954 136 S CB -0.092 63.049 63.200 -0.098 0.000 0.756 136 S HN 0.511 nan 8.310 nan 0.000 0.535 137 E N 0.319 120.470 120.200 -0.082 0.000 2.205 137 E HA 0.218 4.568 4.350 -0.000 0.000 0.219 137 E C 0.459 177.012 176.600 -0.079 0.000 0.948 137 E CA 0.101 56.448 56.400 -0.088 0.000 0.993 137 E CB -0.573 29.046 29.700 -0.136 0.000 1.441 137 E HN 0.161 nan 8.360 nan 0.000 0.511 138 V N 2.670 122.556 119.914 -0.048 0.000 2.763 138 V HA 0.007 4.127 4.120 -0.000 0.000 0.306 138 V C 0.783 176.962 176.094 0.142 0.000 1.059 138 V CA 0.369 62.624 62.300 -0.075 0.000 1.138 138 V CB -0.242 31.580 31.823 -0.001 0.000 0.940 138 V HN 0.128 nan 8.190 nan 0.000 0.489 139 F N 1.468 121.420 119.950 0.003 0.000 2.484 139 F HA 0.809 5.336 4.527 -0.000 0.000 0.260 139 F C 0.814 176.628 175.800 0.023 0.000 0.995 139 F CA -0.166 57.835 58.000 0.001 0.000 1.075 139 F CB 0.753 39.755 39.000 0.004 0.000 2.044 139 F HN 0.757 nan 8.300 nan 0.000 0.607 140 A N -0.126 122.863 122.820 0.282 0.000 2.361 140 A HA 0.564 4.884 4.320 -0.000 0.000 0.297 140 A C -2.117 175.558 177.584 0.151 0.000 1.036 140 A CA -1.068 51.082 52.037 0.188 0.000 0.589 140 A CB 1.156 20.278 19.000 0.204 0.000 1.418 140 A HN 0.580 nan 8.150 nan 0.000 0.539 141 K N -0.299 120.181 120.400 0.133 0.000 2.793 141 K HA 0.582 4.902 4.320 -0.000 0.000 0.269 141 K C -1.281 175.373 176.600 0.090 0.000 1.124 141 K CA -0.264 56.083 56.287 0.101 0.000 1.074 141 K CB 0.608 33.157 32.500 0.082 0.000 1.322 141 K HN 0.703 nan 8.250 nan 0.000 0.532 142 V N 3.378 123.350 119.914 0.096 0.000 2.713 142 V HA 0.594 4.714 4.120 -0.000 0.000 0.307 142 V C 0.379 176.506 176.094 0.054 0.000 1.052 142 V CA -0.953 61.383 62.300 0.060 0.000 0.967 142 V CB 1.477 33.321 31.823 0.034 0.000 1.019 142 V HN 0.792 nan 8.190 nan 0.000 0.459 143 I N 0.972 121.564 120.570 0.037 0.000 2.648 143 I HA 0.910 5.080 4.170 -0.000 0.000 0.304 143 I C -1.051 175.098 176.117 0.053 0.000 1.009 143 I CA -0.791 60.540 61.300 0.052 0.000 1.114 143 I CB 2.129 40.152 38.000 0.038 0.000 1.293 143 I HN 0.292 nan 8.210 nan 0.000 0.449 144 V N 3.476 123.447 119.914 0.095 0.000 2.808 144 V HA 0.490 4.610 4.120 -0.000 0.000 0.308 144 V C -1.062 175.083 176.094 0.086 0.000 1.099 144 V CA -0.513 61.849 62.300 0.103 0.000 0.920 144 V CB 1.940 33.868 31.823 0.175 0.000 1.014 144 V HN 0.831 nan 8.190 nan 0.000 0.425 145 N N 1.962 120.693 118.700 0.050 0.000 2.519 145 N HA 0.526 5.266 4.740 -0.000 0.000 0.286 145 N C -0.780 174.743 175.510 0.021 0.000 1.079 145 N CA -0.293 52.770 53.050 0.021 0.000 0.878 145 N CB 2.159 40.651 38.487 0.009 0.000 1.375 145 N HN 0.442 nan 8.380 nan 0.000 0.514 146 V N 2.239 122.164 119.914 0.018 0.000 2.686 146 V HA 0.408 4.528 4.120 -0.000 0.000 0.295 146 V C 0.611 176.711 176.094 0.011 0.000 1.055 146 V CA 0.028 62.343 62.300 0.024 0.000 1.050 146 V CB 0.961 32.803 31.823 0.031 0.000 0.984 146 V HN 0.420 nan 8.190 nan 0.000 0.482 147 V N 2.596 122.516 119.914 0.010 0.000 6.316 147 V HA 0.967 5.087 4.120 -0.000 0.000 0.299 147 V C 0.290 176.378 176.094 -0.010 0.000 1.651 147 V CA 0.179 62.478 62.300 -0.002 0.000 0.664 147 V CB 0.710 32.527 31.823 -0.010 0.000 1.471 147 V HN 0.957 nan 8.190 nan 0.000 0.398 148 A N -0.890 121.909 122.820 -0.034 0.000 4.258 148 A HA 0.721 5.041 4.320 -0.000 0.000 0.158 148 A C -0.851 176.679 177.584 -0.091 0.000 0.780 148 A CA -0.298 51.693 52.037 -0.076 0.000 1.200 148 A CB 0.452 19.404 19.000 -0.081 0.000 2.104 148 A HN 0.643 nan 8.150 nan 0.000 0.922 149 E N 0.000 120.133 120.200 -0.111 0.000 2.725 149 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 149 E CA 0.000 56.342 56.400 -0.096 0.000 0.976 149 E CB 0.000 29.624 29.700 -0.127 0.000 0.812 149 E HN 0.000 nan 8.360 nan 0.000 0.440