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 3h4e_1_I DATA FIRST_RESID 1 DATA SEQUENCE PIVQNLQGQM VHQCISPRTL NAWVKVVEEK AFSPEVIPMF SALSCGATPQ DATA SEQUENCE DLNTMLNTVG GHQAAMQMLK ETINEEAAEW DRLHPVHAGP IAPGQMREPR DATA SEQUENCE GSDIAGTTST LQEQIGWMTH NPPIPVGEIY KRWIILGLNK IVRMYSPTSI DATA SEQUENCE LDIRQGPKEP FRDYVDRFYK TLRAEXXXXX XXXAATETLL VQNANPDCKT DATA SEQUENCE ILKALGPGAT LEEMMTACQ 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.188 177.300 -0.187 0.000 1.155 1 P CA 0.000 63.002 63.100 -0.163 0.000 0.800 1 P CB 0.000 31.614 31.700 -0.143 0.000 0.726 2 I N 1.019 121.541 120.570 -0.080 0.000 2.382 2 I HA 0.568 4.738 4.170 -0.000 0.000 0.286 2 I C -0.025 176.063 176.117 -0.049 0.000 1.002 2 I CA -0.911 60.365 61.300 -0.040 0.000 1.135 2 I CB 1.683 39.693 38.000 0.017 0.000 1.288 2 I HN 0.301 nan 8.210 nan 0.000 0.448 3 V N 2.818 122.701 119.914 -0.051 0.000 3.102 3 V HA 0.545 4.665 4.120 -0.000 0.000 0.312 3 V C -0.598 175.478 176.094 -0.029 0.000 1.135 3 V CA -0.949 61.323 62.300 -0.046 0.000 1.022 3 V CB 1.794 33.581 31.823 -0.060 0.000 1.056 3 V HN 0.810 nan 8.190 nan 0.000 0.436 4 Q N 2.618 122.402 119.800 -0.026 0.000 2.294 4 Q HA 0.363 4.702 4.340 -0.000 0.000 0.257 4 Q C 0.149 176.138 176.000 -0.018 0.000 0.955 4 Q CA -0.454 55.337 55.803 -0.018 0.000 0.936 4 Q CB 0.986 29.714 28.738 -0.017 0.000 1.188 4 Q HN 0.999 nan 8.270 nan 0.000 0.420 5 N N 2.832 121.524 118.700 -0.014 0.000 2.385 5 N HA 0.059 4.799 4.740 -0.000 0.000 0.291 5 N C 1.052 176.556 175.510 -0.011 0.000 1.298 5 N CA 0.505 53.547 53.050 -0.013 0.000 0.955 5 N CB -0.722 37.759 38.487 -0.010 0.000 1.096 5 N HN 0.450 nan 8.380 nan 0.000 0.543 6 L N -2.340 118.877 121.223 -0.010 0.000 2.131 6 L HA 0.175 4.515 4.340 -0.000 0.000 0.206 6 L C 2.733 179.598 176.870 -0.008 0.000 1.087 6 L CA 2.248 57.082 54.840 -0.009 0.000 0.767 6 L CB -2.571 39.483 42.059 -0.008 0.000 0.917 6 L HN 0.833 nan 8.230 nan 0.000 0.441 7 Q N -0.289 119.506 119.800 -0.007 0.000 2.482 7 Q HA 0.350 4.690 4.340 -0.000 0.000 0.209 7 Q C 2.229 178.225 176.000 -0.007 0.000 0.961 7 Q CA 1.205 57.005 55.803 -0.006 0.000 0.945 7 Q CB -1.023 27.712 28.738 -0.006 0.000 1.012 7 Q HN 2.209 nan 8.270 nan 0.000 0.515 8 G N -3.206 105.590 108.800 -0.007 0.000 2.159 8 G HA2 0.031 3.991 3.960 -0.000 0.000 0.256 8 G HA3 0.031 3.991 3.960 -0.000 0.000 0.256 8 G C 0.469 175.364 174.900 -0.007 0.000 0.977 8 G CA 1.056 46.151 45.100 -0.008 0.000 0.652 8 G HN 1.642 nan 8.290 nan 0.000 0.531 9 Q N 0.827 120.623 119.800 -0.006 0.000 2.259 9 Q HA 0.810 5.149 4.340 -0.000 0.000 0.246 9 Q C 0.541 176.540 176.000 -0.002 0.000 0.920 9 Q CA -0.375 55.426 55.803 -0.004 0.000 0.895 9 Q CB 0.442 29.179 28.738 -0.002 0.000 1.220 9 Q HN 0.457 nan 8.270 nan 0.000 0.439 10 M N 3.048 122.649 119.600 0.002 0.000 2.156 10 M HA 0.377 4.857 4.480 -0.000 0.000 0.345 10 M C -0.118 176.190 176.300 0.014 0.000 1.398 10 M CA -0.678 54.625 55.300 0.005 0.000 1.148 10 M CB -0.449 32.158 32.600 0.011 0.000 1.663 10 M HN 0.730 nan 8.290 nan 0.000 0.464 11 V N 1.066 120.987 119.914 0.012 0.000 2.815 11 V HA 0.557 4.677 4.120 -0.000 0.000 0.314 11 V C -0.063 176.057 176.094 0.043 0.000 1.064 11 V CA -0.920 61.398 62.300 0.030 0.000 0.952 11 V CB 2.109 33.943 31.823 0.018 0.000 1.020 11 V HN 0.838 nan 8.190 nan 0.000 0.439 12 H N 2.950 122.010 119.070 -0.016 0.000 2.629 12 H HA 0.475 5.031 4.556 -0.000 0.000 0.357 12 H C -0.702 174.616 175.328 -0.016 0.000 1.121 12 H CA 0.250 56.288 56.048 -0.017 0.000 1.406 12 H CB 1.526 31.278 29.762 -0.017 0.000 1.456 12 H HN 0.947 nan 8.280 nan 0.000 0.579 13 Q N 4.182 123.572 119.800 -0.682 0.000 2.309 13 Q HA 0.284 4.624 4.340 -0.000 0.000 0.273 13 Q C -1.286 174.405 176.000 -0.516 0.000 1.040 13 Q CA -0.775 54.797 55.803 -0.385 0.000 0.834 13 Q CB 1.611 30.221 28.738 -0.214 0.000 1.345 13 Q HN 0.671 nan 8.270 nan 0.000 0.414 14 C N 3.513 122.693 119.300 -0.201 0.000 2.657 14 C HA 0.175 4.635 4.460 -0.000 0.000 0.420 14 C C 1.075 176.005 174.990 -0.100 0.000 1.323 14 C CA -0.275 58.692 59.018 -0.085 0.000 1.894 14 C CB -0.769 26.973 27.740 0.003 0.000 2.681 14 C HN 0.839 nan 8.230 nan 0.000 0.613 15 I N 3.969 124.502 120.570 -0.061 0.000 2.710 15 I HA 0.108 4.278 4.170 -0.000 0.000 0.286 15 I C 0.823 176.926 176.117 -0.024 0.000 1.181 15 I CA 0.497 61.769 61.300 -0.048 0.000 1.430 15 I CB 0.682 38.669 38.000 -0.022 0.000 1.367 15 I HN 0.884 nan 8.210 nan 0.000 0.577 16 S N 7.010 122.694 115.700 -0.026 0.000 2.585 16 S HA 0.438 4.908 4.470 -0.000 0.000 0.277 16 S C -1.793 172.810 174.600 0.004 0.000 1.241 16 S CA -1.151 57.041 58.200 -0.014 0.000 1.041 16 S CB 1.475 64.663 63.200 -0.021 0.000 0.987 16 S HN 0.501 nan 8.310 nan 0.000 0.512 17 P HA -0.125 nan 4.420 nan 0.000 0.216 17 P C 1.561 178.873 177.300 0.021 0.000 1.150 17 P CA 1.122 64.232 63.100 0.017 0.000 0.843 17 P CB 0.044 31.751 31.700 0.012 0.000 0.787 18 R N -0.973 119.535 120.500 0.013 0.000 2.075 18 R HA -0.087 4.253 4.340 -0.000 0.000 0.232 18 R C 2.017 178.334 176.300 0.027 0.000 1.126 18 R CA 1.913 58.022 56.100 0.015 0.000 0.963 18 R CB -0.804 29.499 30.300 0.005 0.000 0.858 18 R HN 0.098 nan 8.270 nan 0.000 0.435 19 T N 1.382 115.949 114.554 0.022 0.000 2.737 19 T HA -0.098 4.252 4.350 -0.000 0.000 0.265 19 T C 1.799 176.550 174.700 0.084 0.000 1.038 19 T CA 1.335 63.454 62.100 0.032 0.000 1.144 19 T CB -0.161 68.703 68.868 -0.008 0.000 0.866 19 T HN 0.141 nan 8.240 nan 0.000 0.434 20 L N 1.116 122.385 121.223 0.076 0.000 2.013 20 L HA -0.206 4.134 4.340 -0.000 0.000 0.212 20 L C 2.582 179.528 176.870 0.128 0.000 1.073 20 L CA 1.595 56.504 54.840 0.115 0.000 0.753 20 L CB -0.565 41.541 42.059 0.079 0.000 0.890 20 L HN 0.280 nan 8.230 nan 0.000 0.432 21 N N -0.362 118.384 118.700 0.077 0.000 2.142 21 N HA -0.147 4.593 4.740 -0.000 0.000 0.186 21 N C 1.772 177.312 175.510 0.051 0.000 1.023 21 N CA 1.321 54.401 53.050 0.050 0.000 0.852 21 N CB -0.069 38.435 38.487 0.028 0.000 0.998 21 N HN 0.300 nan 8.380 nan 0.000 0.424 22 A N 0.576 123.441 122.820 0.075 0.000 1.892 22 A HA -0.206 4.114 4.320 -0.000 0.000 0.218 22 A C 2.166 179.824 177.584 0.123 0.000 1.188 22 A CA 1.537 53.623 52.037 0.081 0.000 0.631 22 A CB -1.505 17.548 19.000 0.088 0.000 0.822 22 A HN 0.733 nan 8.150 nan 0.000 0.447 23 W N 0.543 121.843 121.300 -0.001 0.000 2.355 23 W HA -0.158 4.502 4.660 -0.000 0.000 0.309 23 W C 1.785 178.311 176.519 0.012 0.000 1.206 23 W CA 1.921 59.277 57.345 0.018 0.000 1.284 23 W CB -0.263 29.222 29.460 0.041 0.000 1.145 23 W HN 0.190 nan 8.180 nan 0.000 0.502 24 V N 1.996 121.791 119.914 -0.198 0.000 2.332 24 V HA -0.325 3.795 4.120 -0.000 0.000 0.248 24 V C 2.579 178.502 176.094 -0.284 0.000 1.055 24 V CA 2.043 64.164 62.300 -0.298 0.000 1.038 24 V CB -0.763 31.010 31.823 -0.084 0.000 0.651 24 V HN 0.040 nan 8.190 nan 0.000 0.450 25 K N -0.359 119.937 120.400 -0.172 0.000 2.057 25 K HA -0.039 4.281 4.320 -0.000 0.000 0.206 25 K C 2.125 178.613 176.600 -0.187 0.000 1.050 25 K CA 0.950 57.154 56.287 -0.138 0.000 0.935 25 K CB -0.897 31.562 32.500 -0.069 0.000 0.715 25 K HN 0.372 nan 8.250 nan 0.000 0.439 26 V N 1.327 121.109 119.914 -0.218 0.000 2.282 26 V HA -0.235 3.885 4.120 -0.000 0.000 0.249 26 V C 2.479 178.343 176.094 -0.384 0.000 1.057 26 V CA 1.593 63.752 62.300 -0.236 0.000 1.032 26 V CB -0.372 31.356 31.823 -0.157 0.000 0.645 26 V HN -0.019 nan 8.190 nan 0.000 0.447 27 V N -0.499 119.033 119.914 -0.637 0.000 2.343 27 V HA -0.262 3.858 4.120 -0.000 0.000 0.247 27 V C 2.349 178.218 176.094 -0.374 0.000 1.051 27 V CA 2.078 63.969 62.300 -0.681 0.000 1.036 27 V CB -0.653 30.661 31.823 -0.848 0.000 0.654 27 V HN 0.623 nan 8.190 nan 0.000 0.451 28 E N -0.242 119.807 120.200 -0.252 0.000 2.110 28 E HA -0.230 4.120 4.350 -0.000 0.000 0.193 28 E C 2.200 178.747 176.600 -0.089 0.000 0.988 28 E CA 1.459 57.790 56.400 -0.114 0.000 0.804 28 E CB -0.028 29.613 29.700 -0.097 0.000 0.745 28 E HN 0.695 nan 8.360 nan 0.000 0.458 29 E N -0.222 119.906 120.200 -0.120 0.000 2.216 29 E HA 0.003 4.353 4.350 -0.000 0.000 0.192 29 E C 1.353 177.904 176.600 -0.082 0.000 0.973 29 E CA 0.497 56.848 56.400 -0.082 0.000 0.851 29 E CB 0.429 30.086 29.700 -0.072 0.000 0.804 29 E HN -0.069 nan 8.360 nan 0.000 0.477 30 K N -0.234 120.087 120.400 -0.132 0.000 2.402 30 K HA 0.341 4.661 4.320 -0.000 0.000 0.204 30 K C 0.754 177.255 176.600 -0.165 0.000 1.056 30 K CA 0.500 56.719 56.287 -0.115 0.000 1.069 30 K CB 1.265 33.703 32.500 -0.103 0.000 0.888 30 K HN 0.088 nan 8.250 nan 0.000 0.546 31 A N 1.731 124.390 122.820 -0.269 0.000 5.318 31 A HA -0.301 4.019 4.320 -0.000 0.000 0.329 31 A C 0.441 177.589 177.584 -0.727 0.000 1.789 31 A CA 1.888 53.645 52.037 -0.466 0.000 0.711 31 A CB -1.609 17.360 19.000 -0.052 0.000 1.398 31 A HN 0.269 nan 8.150 nan 0.000 0.392 32 F N 0.942 120.831 119.950 -0.101 0.000 2.855 32 F HA 0.480 5.007 4.527 -0.000 0.000 0.317 32 F C 1.243 177.023 175.800 -0.033 0.000 1.169 32 F CA 0.429 58.363 58.000 -0.110 0.000 1.299 32 F CB 0.574 39.444 39.000 -0.217 0.000 0.962 32 F HN 0.455 nan 8.300 nan 0.000 0.506 33 S N 1.771 117.514 115.700 0.072 0.000 2.558 33 S HA -0.002 4.468 4.470 -0.000 0.000 0.287 33 S C -1.156 173.483 174.600 0.064 0.000 1.321 33 S CA -0.820 57.417 58.200 0.061 0.000 1.048 33 S CB 0.863 64.077 63.200 0.023 0.000 0.844 33 S HN 0.043 nan 8.310 nan 0.000 0.512 34 P HA -0.152 nan 4.420 nan 0.000 0.217 34 P C 1.313 178.650 177.300 0.061 0.000 1.148 34 P CA 1.041 64.177 63.100 0.060 0.000 0.828 34 P CB -0.033 31.695 31.700 0.046 0.000 0.783 35 E N -0.178 120.053 120.200 0.051 0.000 2.418 35 E HA -0.066 4.284 4.350 -0.000 0.000 0.197 35 E C 1.588 178.233 176.600 0.075 0.000 1.026 35 E CA 0.734 57.166 56.400 0.053 0.000 0.862 35 E CB -1.088 28.634 29.700 0.037 0.000 0.799 35 E HN 0.096 nan 8.360 nan 0.000 0.518 36 V N 1.492 121.453 119.914 0.079 0.000 2.626 36 V HA -0.201 3.919 4.120 -0.000 0.000 0.252 36 V C 2.349 178.583 176.094 0.234 0.000 1.067 36 V CA 1.249 63.626 62.300 0.127 0.000 1.081 36 V CB -0.447 31.396 31.823 0.032 0.000 0.686 36 V HN 0.261 nan 8.190 nan 0.000 0.468 37 I N 0.006 120.678 120.570 0.170 0.000 2.277 37 I HA -0.086 4.084 4.170 -0.000 0.000 0.243 37 I C -0.165 176.055 176.117 0.172 0.000 1.094 37 I CA 1.228 62.634 61.300 0.177 0.000 1.393 37 I CB -1.436 36.629 38.000 0.107 0.000 1.078 37 I HN 0.348 nan 8.210 nan 0.000 0.417 38 P HA -0.189 nan 4.420 nan 0.000 0.218 38 P C 1.704 179.051 177.300 0.079 0.000 1.148 38 P CA 1.371 64.518 63.100 0.077 0.000 0.822 38 P CB -0.014 31.718 31.700 0.054 0.000 0.784 39 M N -1.648 118.028 119.600 0.128 0.000 2.175 39 M HA -0.060 4.420 4.480 -0.000 0.000 0.264 39 M C 1.834 178.215 176.300 0.135 0.000 1.063 39 M CA 1.593 56.976 55.300 0.138 0.000 1.119 39 M CB -1.289 31.425 32.600 0.190 0.000 1.377 39 M HN -0.160 nan 8.290 nan 0.000 0.415 40 F N -0.484 119.481 119.950 0.025 0.000 2.146 40 F HA -0.108 4.419 4.527 -0.000 0.000 0.298 40 F C 2.499 178.151 175.800 -0.247 0.000 1.096 40 F CA 1.846 59.691 58.000 -0.258 0.000 1.275 40 F CB -0.957 37.821 39.000 -0.371 0.000 1.008 40 F HN 0.244 nan 8.300 nan 0.000 0.480 41 S N 0.073 115.689 115.700 -0.140 0.000 2.370 41 S HA -0.202 4.268 4.470 -0.000 0.000 0.226 41 S C 2.260 176.702 174.600 -0.263 0.000 1.033 41 S CA 1.402 59.470 58.200 -0.219 0.000 1.011 41 S CB -0.831 62.347 63.200 -0.036 0.000 0.852 41 S HN 0.546 nan 8.310 nan 0.000 0.457 42 A N 1.116 123.836 122.820 -0.166 0.000 1.897 42 A HA 0.183 4.503 4.320 -0.000 0.000 0.215 42 A C 2.159 179.637 177.584 -0.177 0.000 1.181 42 A CA 1.065 53.022 52.037 -0.134 0.000 0.620 42 A CB -0.720 18.242 19.000 -0.063 0.000 0.821 42 A HN 0.559 nan 8.150 nan 0.000 0.443 43 L N 0.634 121.732 121.223 -0.209 0.000 2.265 43 L HA -0.117 4.223 4.340 -0.000 0.000 0.215 43 L C 2.041 178.717 176.870 -0.322 0.000 1.117 43 L CA 1.391 56.105 54.840 -0.210 0.000 0.782 43 L CB -0.228 41.746 42.059 -0.141 0.000 0.914 43 L HN 0.577 nan 8.230 nan 0.000 0.441 44 S N -2.258 113.151 115.700 -0.485 0.000 2.574 44 S HA 0.045 4.515 4.470 -0.000 0.000 0.242 44 S C 0.507 174.910 174.600 -0.329 0.000 0.982 44 S CA -0.791 57.111 58.200 -0.497 0.000 0.977 44 S CB -0.657 62.042 63.200 -0.834 0.000 0.814 44 S HN 0.330 nan 8.310 nan 0.000 0.464 45 C N 2.452 121.606 119.300 -0.243 0.000 2.590 45 C HA 0.491 4.951 4.460 -0.000 0.000 0.411 45 C C 1.940 176.844 174.990 -0.143 0.000 1.420 45 C CA 1.349 60.266 59.018 -0.169 0.000 1.643 45 C CB -1.505 26.159 27.740 -0.126 0.000 2.528 45 C HN 1.388 nan 8.230 nan 0.000 0.606 46 G N 4.370 113.098 108.800 -0.121 0.000 2.148 46 G HA2 0.012 3.972 3.960 -0.000 0.000 0.254 46 G HA3 0.012 3.972 3.960 -0.000 0.000 0.254 46 G C 0.264 175.108 174.900 -0.094 0.000 0.981 46 G CA 0.343 45.387 45.100 -0.094 0.000 0.670 46 G HN 1.900 nan 8.290 nan 0.000 0.528 47 A N 0.559 123.304 122.820 -0.124 0.000 2.440 47 A HA 0.689 5.009 4.320 -0.000 0.000 0.251 47 A C 1.088 178.641 177.584 -0.051 0.000 1.089 47 A CA 1.045 53.016 52.037 -0.110 0.000 0.779 47 A CB 0.218 19.110 19.000 -0.180 0.000 1.022 47 A HN 1.765 nan 8.150 nan 0.000 0.492 48 T N 0.494 115.050 114.554 0.004 0.000 2.828 48 T HA 0.387 4.737 4.350 -0.000 0.000 0.290 48 T C -1.941 172.798 174.700 0.065 0.000 1.019 48 T CA -1.324 60.806 62.100 0.051 0.000 1.031 48 T CB 0.623 69.552 68.868 0.103 0.000 1.001 48 T HN 0.326 nan 8.240 nan 0.000 0.531 49 P HA -0.132 nan 4.420 nan 0.000 0.218 49 P C 1.694 179.105 177.300 0.185 0.000 1.148 49 P CA 1.019 64.254 63.100 0.225 0.000 0.822 49 P CB 0.030 31.779 31.700 0.081 0.000 0.784 50 Q N -0.033 119.833 119.800 0.110 0.000 2.020 50 Q HA -0.199 4.141 4.340 -0.000 0.000 0.202 50 Q C 1.500 177.553 176.000 0.088 0.000 0.982 50 Q CA 1.745 57.604 55.803 0.094 0.000 0.838 50 Q CB -0.477 28.303 28.738 0.069 0.000 0.899 50 Q HN 0.148 nan 8.270 nan 0.000 0.423 51 D N 0.707 121.148 120.400 0.068 0.000 2.123 51 D HA -0.181 4.459 4.640 -0.000 0.000 0.196 51 D C 2.103 178.400 176.300 -0.006 0.000 0.992 51 D CA 1.091 55.105 54.000 0.024 0.000 0.833 51 D CB -0.313 40.478 40.800 -0.015 0.000 0.954 51 D HN 0.318 nan 8.370 nan 0.000 0.455 52 L N 0.915 122.133 121.223 -0.009 0.000 2.012 52 L HA -0.201 4.138 4.340 -0.000 0.000 0.210 52 L C 2.178 179.071 176.870 0.038 0.000 1.073 52 L CA 1.049 55.861 54.840 -0.046 0.000 0.748 52 L CB -0.524 41.444 42.059 -0.153 0.000 0.891 52 L HN 0.012 nan 8.230 nan 0.000 0.431 53 N N -0.614 118.165 118.700 0.131 0.000 2.104 53 N HA -0.155 4.585 4.740 -0.000 0.000 0.190 53 N C 1.832 177.412 175.510 0.117 0.000 1.024 53 N CA 1.874 55.014 53.050 0.149 0.000 0.853 53 N CB -0.568 38.022 38.487 0.172 0.000 1.008 53 N HN 0.312 nan 8.380 nan 0.000 0.424 54 T N 1.982 116.593 114.554 0.095 0.000 2.652 54 T HA -0.096 4.254 4.350 -0.000 0.000 0.267 54 T C 2.127 176.904 174.700 0.129 0.000 1.039 54 T CA 1.234 63.392 62.100 0.096 0.000 1.153 54 T CB -0.159 68.753 68.868 0.074 0.000 0.863 54 T HN 0.217 nan 8.240 nan 0.000 0.428 55 M N 0.361 120.021 119.600 0.101 0.000 2.080 55 M HA -0.046 4.434 4.480 -0.000 0.000 0.260 55 M C 2.282 178.789 176.300 0.345 0.000 1.068 55 M CA 1.633 57.022 55.300 0.149 0.000 1.109 55 M CB -0.628 31.863 32.600 -0.182 0.000 1.342 55 M HN 0.197 nan 8.290 nan 0.000 0.405 56 L N -0.039 121.326 121.223 0.236 0.000 2.017 56 L HA -0.226 4.114 4.340 -0.000 0.000 0.208 56 L C 2.044 179.058 176.870 0.240 0.000 1.073 56 L CA 1.038 56.036 54.840 0.264 0.000 0.745 56 L CB -0.939 41.206 42.059 0.142 0.000 0.894 56 L HN 0.365 nan 8.230 nan 0.000 0.432 57 N N -0.422 118.387 118.700 0.181 0.000 2.459 57 N HA -0.111 4.629 4.740 -0.000 0.000 0.181 57 N C 1.772 177.366 175.510 0.140 0.000 1.046 57 N CA 1.617 54.754 53.050 0.144 0.000 0.904 57 N CB -0.366 38.190 38.487 0.115 0.000 0.964 57 N HN 0.459 nan 8.380 nan 0.000 0.444 58 T N -2.387 112.271 114.554 0.174 0.000 3.113 58 T HA 0.104 4.454 4.350 -0.000 0.000 0.256 58 T C 0.869 175.636 174.700 0.113 0.000 1.131 58 T CA -0.097 62.088 62.100 0.142 0.000 1.074 58 T CB -0.254 68.711 68.868 0.162 0.000 0.944 58 T HN -0.214 nan 8.240 nan 0.000 0.516 59 V N 2.134 122.132 119.914 0.139 0.000 2.521 59 V HA 0.465 4.585 4.120 -0.000 0.000 0.286 59 V C 1.729 177.872 176.094 0.082 0.000 1.034 59 V CA 0.244 62.594 62.300 0.083 0.000 1.045 59 V CB 0.785 32.682 31.823 0.123 0.000 0.974 59 V HN 0.530 nan 8.190 nan 0.000 0.480 60 G N 3.623 112.453 108.800 0.050 0.000 2.437 60 G HA2 0.230 4.190 3.960 -0.000 0.000 0.212 60 G HA3 0.230 4.190 3.960 -0.000 0.000 0.212 60 G C 0.836 175.756 174.900 0.033 0.000 1.174 60 G CA 0.622 45.745 45.100 0.037 0.000 0.811 60 G HN 0.877 nan 8.290 nan 0.000 0.537 61 G N -1.393 107.418 108.800 0.019 0.000 2.531 61 G HA2 0.369 4.329 3.960 -0.000 0.000 0.253 61 G HA3 0.369 4.329 3.960 -0.000 0.000 0.253 61 G C 0.240 175.170 174.900 0.050 0.000 1.439 61 G CA -0.020 45.039 45.100 -0.069 0.000 1.056 61 G HN 0.460 nan 8.290 nan 0.000 0.555 62 H N -0.739 118.402 119.070 0.119 0.000 2.655 62 H HA -0.123 4.433 4.556 -0.000 0.000 0.313 62 H C 1.517 176.942 175.328 0.161 0.000 1.141 62 H CA 0.906 57.079 56.048 0.208 0.000 1.138 62 H CB -0.862 29.113 29.762 0.355 0.000 1.446 62 H HN 0.389 nan 8.280 nan 0.000 0.415 63 Q N -0.181 119.717 119.800 0.163 0.000 2.230 63 Q HA 0.066 4.406 4.340 -0.000 0.000 0.202 63 Q C 2.488 178.554 176.000 0.110 0.000 0.963 63 Q CA 1.112 56.988 55.803 0.123 0.000 0.866 63 Q CB -0.048 28.736 28.738 0.076 0.000 0.931 63 Q HN 0.677 nan 8.270 nan 0.000 0.452 64 A N 1.296 124.190 122.820 0.124 0.000 1.865 64 A HA -0.176 4.143 4.320 -0.000 0.000 0.217 64 A C 2.342 179.977 177.584 0.084 0.000 1.191 64 A CA 2.254 54.357 52.037 0.109 0.000 0.623 64 A CB -0.878 18.205 19.000 0.138 0.000 0.826 64 A HN 0.371 nan 8.150 nan 0.000 0.444 65 A N -1.052 121.826 122.820 0.097 0.000 1.883 65 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 65 A C 2.169 179.716 177.584 -0.062 0.000 1.186 65 A CA 2.229 54.194 52.037 -0.120 0.000 0.624 65 A CB -0.538 18.221 19.000 -0.403 0.000 0.822 65 A HN 0.440 nan 8.150 nan 0.000 0.444 66 M N -1.067 118.567 119.600 0.058 0.000 2.149 66 M HA -0.166 4.314 4.480 -0.000 0.000 0.261 66 M C 2.193 178.517 176.300 0.041 0.000 1.064 66 M CA 1.819 57.160 55.300 0.069 0.000 1.102 66 M CB -1.294 31.375 32.600 0.116 0.000 1.369 66 M HN 0.557 nan 8.290 nan 0.000 0.408 67 Q N 0.111 119.934 119.800 0.038 0.000 2.083 67 Q HA 0.015 4.355 4.340 -0.000 0.000 0.198 67 Q C 2.047 178.052 176.000 0.008 0.000 0.969 67 Q CA 1.543 57.363 55.803 0.029 0.000 0.838 67 Q CB -0.222 28.536 28.738 0.033 0.000 0.900 67 Q HN 0.471 nan 8.270 nan 0.000 0.436 68 M N -0.716 118.876 119.600 -0.013 0.000 2.108 68 M HA -0.198 4.282 4.480 -0.000 0.000 0.261 68 M C 1.868 178.144 176.300 -0.040 0.000 1.066 68 M CA 1.230 56.509 55.300 -0.035 0.000 1.107 68 M CB -0.349 32.209 32.600 -0.070 0.000 1.356 68 M HN 0.312 nan 8.290 nan 0.000 0.406 69 L N 0.476 121.670 121.223 -0.049 0.000 2.042 69 L HA -0.198 4.142 4.340 -0.000 0.000 0.210 69 L C 2.519 179.398 176.870 0.015 0.000 1.076 69 L CA 1.942 56.761 54.840 -0.035 0.000 0.749 69 L CB -0.841 41.191 42.059 -0.044 0.000 0.893 69 L HN 0.109 nan 8.230 nan 0.000 0.432 70 K N -0.418 120.000 120.400 0.029 0.000 2.032 70 K HA -0.198 4.122 4.320 -0.000 0.000 0.209 70 K C 2.046 178.665 176.600 0.031 0.000 1.048 70 K CA 1.877 58.194 56.287 0.050 0.000 0.927 70 K CB -0.439 32.090 32.500 0.048 0.000 0.712 70 K HN 0.691 nan 8.250 nan 0.000 0.441 71 E N -0.628 119.578 120.200 0.009 0.000 2.058 71 E HA -0.144 4.206 4.350 -0.000 0.000 0.194 71 E C 2.271 178.860 176.600 -0.019 0.000 0.997 71 E CA 1.959 58.355 56.400 -0.006 0.000 0.801 71 E CB -0.349 29.344 29.700 -0.012 0.000 0.746 71 E HN 0.511 nan 8.360 nan 0.000 0.450 72 T N 1.369 115.912 114.554 -0.019 0.000 2.665 72 T HA -0.186 4.164 4.350 -0.000 0.000 0.268 72 T C 1.963 176.645 174.700 -0.031 0.000 1.035 72 T CA 1.171 63.253 62.100 -0.029 0.000 1.151 72 T CB -0.276 68.579 68.868 -0.021 0.000 0.862 72 T HN 0.113 nan 8.240 nan 0.000 0.438 73 I N 1.452 122.044 120.570 0.037 0.000 2.208 73 I HA -0.222 3.948 4.170 -0.000 0.000 0.245 73 I C 2.438 178.534 176.117 -0.035 0.000 1.097 73 I CA 1.018 62.381 61.300 0.106 0.000 1.363 73 I CB -0.378 37.779 38.000 0.262 0.000 1.051 73 I HN 0.182 nan 8.210 nan 0.000 0.413 74 N N 0.766 119.448 118.700 -0.030 0.000 2.120 74 N HA -0.188 4.552 4.740 -0.000 0.000 0.188 74 N C 1.708 177.139 175.510 -0.131 0.000 1.024 74 N CA 1.320 54.330 53.050 -0.066 0.000 0.852 74 N CB -0.334 38.135 38.487 -0.030 0.000 1.003 74 N HN 0.440 nan 8.380 nan 0.000 0.424 75 E N 0.798 120.921 120.200 -0.128 0.000 2.049 75 E HA -0.179 4.170 4.350 -0.000 0.000 0.198 75 E C 1.663 178.105 176.600 -0.264 0.000 1.007 75 E CA 1.032 57.342 56.400 -0.150 0.000 0.809 75 E CB -0.031 29.601 29.700 -0.114 0.000 0.749 75 E HN 0.313 nan 8.360 nan 0.000 0.450 76 E N 0.269 120.213 120.200 -0.427 0.000 2.160 76 E HA -0.181 4.169 4.350 -0.000 0.000 0.195 76 E C 1.989 177.964 176.600 -1.041 0.000 0.991 76 E CA 1.051 56.948 56.400 -0.839 0.000 0.810 76 E CB -0.263 28.594 29.700 -1.405 0.000 0.742 76 E HN 0.285 nan 8.360 nan 0.000 0.466 77 A N 1.402 123.721 122.820 -0.835 0.000 1.898 77 A HA -0.020 4.300 4.320 -0.000 0.000 0.216 77 A C 2.428 179.939 177.584 -0.123 0.000 1.181 77 A CA 1.847 53.603 52.037 -0.468 0.000 0.620 77 A CB -0.510 18.376 19.000 -0.190 0.000 0.819 77 A HN 0.266 nan 8.150 nan 0.000 0.442 78 A N -0.141 122.601 122.820 -0.130 0.000 1.877 78 A HA -0.157 4.163 4.320 -0.000 0.000 0.216 78 A C 1.975 179.539 177.584 -0.034 0.000 1.186 78 A CA 2.168 54.173 52.037 -0.053 0.000 0.620 78 A CB -0.518 18.444 19.000 -0.063 0.000 0.822 78 A HN 0.521 nan 8.150 nan 0.000 0.443 79 E N -0.489 119.665 120.200 -0.078 0.000 2.085 79 E HA -0.215 4.135 4.350 -0.000 0.000 0.194 79 E C 1.822 178.442 176.600 0.033 0.000 0.994 79 E CA 1.519 57.891 56.400 -0.047 0.000 0.801 79 E CB -0.462 29.189 29.700 -0.082 0.000 0.743 79 E HN 0.728 nan 8.360 nan 0.000 0.453 80 W N 1.333 122.570 121.300 -0.104 0.000 2.355 80 W HA -0.188 4.472 4.660 -0.000 0.000 0.309 80 W C 1.028 177.592 176.519 0.076 0.000 1.206 80 W CA 1.919 59.300 57.345 0.060 0.000 1.284 80 W CB -0.405 29.138 29.460 0.138 0.000 1.145 80 W HN 0.094 nan 8.180 nan 0.000 0.502 81 D N 0.009 120.525 120.400 0.193 0.000 2.144 81 D HA -0.208 4.432 4.640 -0.000 0.000 0.199 81 D C 2.212 178.476 176.300 -0.060 0.000 0.984 81 D CA 1.510 55.550 54.000 0.067 0.000 0.834 81 D CB -0.507 40.350 40.800 0.096 0.000 0.955 81 D HN 0.233 nan 8.370 nan 0.000 0.465 82 R N 0.327 120.792 120.500 -0.058 0.000 2.083 82 R HA -0.084 4.256 4.340 -0.000 0.000 0.237 82 R C 2.238 178.445 176.300 -0.156 0.000 1.137 82 R CA 0.979 57.027 56.100 -0.087 0.000 0.951 82 R CB -0.190 30.070 30.300 -0.068 0.000 0.851 82 R HN 0.200 nan 8.270 nan 0.000 0.434 83 L N -1.344 119.742 121.223 -0.229 0.000 2.418 83 L HA 0.020 4.360 4.340 -0.000 0.000 0.218 83 L C 0.346 176.819 176.870 -0.662 0.000 1.125 83 L CA 0.601 55.207 54.840 -0.390 0.000 0.835 83 L CB 0.130 41.951 42.059 -0.396 0.000 0.953 83 L HN 0.230 nan 8.230 nan 0.000 0.454 84 H N -1.178 117.596 119.070 -0.494 0.000 2.439 84 H HA 0.244 4.800 4.556 -0.000 0.000 0.230 84 H C -2.345 172.777 175.328 -0.343 0.000 1.420 84 H CA -1.634 54.109 56.048 -0.508 0.000 1.305 84 H CB 0.231 29.448 29.762 -0.908 0.000 1.667 84 H HN -0.036 nan 8.280 nan 0.000 0.515 85 P HA -0.062 nan 4.420 nan 0.000 0.266 85 P C -0.132 176.956 177.300 -0.353 0.000 1.193 85 P CA -0.036 62.949 63.100 -0.191 0.000 0.770 85 P CB 1.032 32.651 31.700 -0.136 0.000 0.836 86 V N 4.330 124.100 119.914 -0.240 0.000 2.465 86 V HA 0.129 4.249 4.120 -0.000 0.000 0.279 86 V C 0.485 176.434 176.094 -0.242 0.000 1.045 86 V CA -0.466 61.676 62.300 -0.262 0.000 0.938 86 V CB 0.218 32.003 31.823 -0.063 0.000 0.986 86 V HN 0.549 nan 8.190 nan 0.000 0.467 87 H N 3.187 122.278 119.070 0.036 0.000 2.580 87 H HA 0.447 5.003 4.556 -0.000 0.000 0.322 87 H C 0.480 175.825 175.328 0.028 0.000 1.082 87 H CA -0.240 55.824 56.048 0.026 0.000 1.383 87 H CB 1.237 31.012 29.762 0.022 0.000 1.450 87 H HN 0.781 nan 8.280 nan 0.000 0.505 88 A N 2.668 125.569 122.820 0.135 0.000 2.520 88 A HA 0.479 4.798 4.320 -0.000 0.000 0.245 88 A C 1.029 178.659 177.584 0.077 0.000 1.072 88 A CA 0.833 52.919 52.037 0.082 0.000 0.761 88 A CB -0.248 18.788 19.000 0.060 0.000 1.004 88 A HN 1.005 nan 8.150 nan 0.000 0.499 89 G N 2.269 111.105 108.800 0.061 0.000 2.351 89 G HA2 0.378 4.338 3.960 -0.000 0.000 0.353 89 G HA3 0.378 4.338 3.960 -0.000 0.000 0.353 89 G C -3.252 171.677 174.900 0.048 0.000 1.358 89 G CA -0.482 44.648 45.100 0.050 0.000 0.995 89 G HN 0.838 nan 8.290 nan 0.000 0.611 90 P HA 0.683 nan 4.420 nan 0.000 0.277 90 P C -0.593 176.730 177.300 0.039 0.000 1.240 90 P CA -0.592 62.529 63.100 0.034 0.000 0.798 90 P CB 0.775 32.490 31.700 0.025 0.000 0.979 91 I N 1.364 121.955 120.570 0.035 0.000 2.342 91 I HA 0.346 4.516 4.170 -0.000 0.000 0.291 91 I C 0.807 176.942 176.117 0.030 0.000 1.010 91 I CA -0.444 60.878 61.300 0.038 0.000 1.308 91 I CB 0.472 38.493 38.000 0.034 0.000 1.400 91 I HN 0.415 nan 8.210 nan 0.000 0.488 92 A N 8.362 131.203 122.820 0.036 0.000 2.507 92 A HA 0.375 4.695 4.320 -0.000 0.000 0.235 92 A C -2.220 175.381 177.584 0.029 0.000 1.070 92 A CA -0.789 51.267 52.037 0.032 0.000 0.768 92 A CB -0.813 18.210 19.000 0.039 0.000 1.011 92 A HN 0.535 nan 8.150 nan 0.000 0.502 93 P HA 0.318 nan 4.420 nan 0.000 0.267 93 P C 0.718 178.036 177.300 0.031 0.000 1.209 93 P CA 1.596 64.709 63.100 0.021 0.000 0.763 93 P CB 0.564 32.274 31.700 0.016 0.000 0.816 94 G N 1.438 110.257 108.800 0.032 0.000 2.149 94 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.235 94 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.235 94 G C -0.232 174.727 174.900 0.099 0.000 1.018 94 G CA -0.417 44.715 45.100 0.055 0.000 0.728 94 G HN 0.546 nan 8.290 nan 0.000 0.508 95 Q N -0.762 119.076 119.800 0.063 0.000 2.421 95 Q HA 0.592 4.932 4.340 -0.000 0.000 0.280 95 Q C 0.025 176.005 176.000 -0.034 0.000 1.085 95 Q CA -0.918 54.914 55.803 0.049 0.000 0.807 95 Q CB 1.533 30.304 28.738 0.055 0.000 1.405 95 Q HN 0.265 nan 8.270 nan 0.000 0.419 96 M N 1.692 121.214 119.600 -0.130 0.000 2.249 96 M HA 0.316 4.796 4.480 -0.000 0.000 0.351 96 M C 0.506 176.839 176.300 0.056 0.000 1.180 96 M CA -0.228 55.006 55.300 -0.109 0.000 1.127 96 M CB 0.414 32.901 32.600 -0.188 0.000 1.546 96 M HN 0.492 nan 8.290 nan 0.000 0.461 97 R N 1.058 121.614 120.500 0.094 0.000 2.784 97 R HA 0.193 4.533 4.340 -0.000 0.000 0.266 97 R C -0.585 175.906 176.300 0.317 0.000 1.044 97 R CA -0.205 55.997 56.100 0.171 0.000 1.151 97 R CB 0.321 30.709 30.300 0.147 0.000 1.037 97 R HN 0.535 nan 8.270 nan 0.000 0.478 98 E N 1.876 122.197 120.200 0.201 0.000 2.360 98 E HA 0.132 4.482 4.350 -0.000 0.000 0.269 98 E C -2.086 174.570 176.600 0.094 0.000 1.022 98 E CA -1.759 54.722 56.400 0.134 0.000 0.887 98 E CB 0.777 30.512 29.700 0.058 0.000 0.990 98 E HN 0.467 nan 8.360 nan 0.000 0.426 99 P HA 0.134 nan 4.420 nan 0.000 0.282 99 P C -0.353 176.925 177.300 -0.037 0.000 1.262 99 P CA -0.025 62.844 63.100 -0.385 0.000 0.773 99 P CB 0.693 31.724 31.700 -1.115 0.000 0.879 100 R N 1.982 122.491 120.500 0.014 0.000 2.574 100 R HA 0.502 4.842 4.340 -0.000 0.000 0.266 100 R C 1.870 178.198 176.300 0.047 0.000 1.157 100 R CA 0.261 56.441 56.100 0.134 0.000 1.187 100 R CB -1.469 28.885 30.300 0.090 0.000 1.179 100 R HN 0.575 nan 8.270 nan 0.000 0.600 101 G N -0.255 108.642 108.800 0.162 0.000 2.418 101 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.217 101 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.217 101 G C 1.790 176.683 174.900 -0.013 0.000 1.158 101 G CA 1.747 46.891 45.100 0.073 0.000 0.771 101 G HN 1.078 nan 8.290 nan 0.000 0.545 102 S N 0.419 116.110 115.700 -0.015 0.000 2.481 102 S HA -0.036 4.434 4.470 -0.000 0.000 0.231 102 S C 1.627 176.173 174.600 -0.090 0.000 0.996 102 S CA 1.344 59.517 58.200 -0.045 0.000 0.942 102 S CB -0.052 63.142 63.200 -0.011 0.000 0.768 102 S HN 0.272 nan 8.310 nan 0.000 0.520 103 D N 2.009 122.347 120.400 -0.104 0.000 2.103 103 D HA 0.087 4.727 4.640 -0.000 0.000 0.199 103 D C 1.868 178.017 176.300 -0.251 0.000 0.978 103 D CA 0.958 54.895 54.000 -0.104 0.000 0.829 103 D CB -0.313 40.418 40.800 -0.115 0.000 0.981 103 D HN 0.431 nan 8.370 nan 0.000 0.464 104 I N 1.258 121.560 120.570 -0.447 0.000 2.286 104 I HA -0.214 3.956 4.170 -0.000 0.000 0.248 104 I C 2.175 177.845 176.117 -0.746 0.000 1.115 104 I CA 0.935 61.858 61.300 -0.628 0.000 1.392 104 I CB -0.111 37.330 38.000 -0.932 0.000 1.065 104 I HN -0.097 nan 8.210 nan 0.000 0.418 105 A N 0.228 122.627 122.820 -0.702 0.000 2.235 105 A HA 0.256 4.576 4.320 -0.000 0.000 0.208 105 A C 1.903 179.139 177.584 -0.579 0.000 1.172 105 A CA 0.785 52.145 52.037 -1.129 0.000 0.786 105 A CB -0.796 17.890 19.000 -0.524 0.000 0.804 105 A HN 0.589 nan 8.150 nan 0.000 0.479 106 G N -1.951 106.671 108.800 -0.297 0.000 2.162 106 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.260 106 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.260 106 G C 0.924 175.805 174.900 -0.031 0.000 0.976 106 G CA 1.085 46.133 45.100 -0.086 0.000 0.655 106 G HN 0.447 nan 8.290 nan 0.000 0.533 107 T N 0.073 114.597 114.554 -0.051 0.000 2.978 107 T HA 0.127 4.477 4.350 -0.000 0.000 0.262 107 T C 2.272 176.975 174.700 0.005 0.000 1.063 107 T CA 2.374 64.467 62.100 -0.011 0.000 1.140 107 T CB -0.086 68.773 68.868 -0.014 0.000 0.886 107 T HN 1.064 nan 8.240 nan 0.000 0.470 108 T N -0.494 114.065 114.554 0.009 0.000 3.170 108 T HA 0.352 4.702 4.350 -0.000 0.000 0.288 108 T C 0.369 175.105 174.700 0.060 0.000 0.992 108 T CA -0.459 61.659 62.100 0.030 0.000 0.909 108 T CB 0.095 68.982 68.868 0.031 0.000 1.133 108 T HN 0.266 nan 8.240 nan 0.000 0.530 109 S N 1.224 116.966 115.700 0.069 0.000 2.566 109 S HA 0.735 5.205 4.470 -0.000 0.000 0.298 109 S C 0.009 174.632 174.600 0.037 0.000 1.083 109 S CA -0.542 57.724 58.200 0.109 0.000 0.978 109 S CB 1.671 65.045 63.200 0.290 0.000 1.073 109 S HN 0.495 nan 8.310 nan 0.000 0.491 110 T N -0.109 114.434 114.554 -0.018 0.000 2.902 110 T HA 0.425 4.775 4.350 -0.000 0.000 0.280 110 T C 1.079 175.736 174.700 -0.071 0.000 0.992 110 T CA -0.778 61.291 62.100 -0.052 0.000 1.015 110 T CB 0.784 69.602 68.868 -0.083 0.000 1.044 110 T HN 0.572 nan 8.240 nan 0.000 0.520 111 L N 1.706 122.880 121.223 -0.080 0.000 2.042 111 L HA -0.011 4.329 4.340 -0.000 0.000 0.210 111 L C 3.131 179.907 176.870 -0.155 0.000 1.076 111 L CA 2.789 57.560 54.840 -0.115 0.000 0.749 111 L CB -1.667 40.290 42.059 -0.169 0.000 0.893 111 L HN 0.976 nan 8.230 nan 0.000 0.432 112 Q N -0.535 119.165 119.800 -0.166 0.000 2.124 112 Q HA -0.238 4.102 4.340 -0.000 0.000 0.202 112 Q C 2.101 177.944 176.000 -0.261 0.000 0.977 112 Q CA 1.920 57.613 55.803 -0.184 0.000 0.850 112 Q CB -0.948 27.698 28.738 -0.155 0.000 0.901 112 Q HN 0.766 nan 8.270 nan 0.000 0.429 113 E N 0.048 120.042 120.200 -0.343 0.000 2.047 113 E HA -0.183 4.167 4.350 -0.000 0.000 0.191 113 E C 2.409 178.585 176.600 -0.708 0.000 0.987 113 E CA 1.116 57.093 56.400 -0.706 0.000 0.799 113 E CB -0.054 29.149 29.700 -0.829 0.000 0.752 113 E HN 0.759 nan 8.360 nan 0.000 0.449 114 Q N 0.492 120.163 119.800 -0.214 0.000 2.077 114 Q HA -0.196 4.144 4.340 -0.000 0.000 0.206 114 Q C 2.260 178.298 176.000 0.064 0.000 0.989 114 Q CA 1.380 57.269 55.803 0.143 0.000 0.853 114 Q CB -0.193 28.619 28.738 0.124 0.000 0.907 114 Q HN 0.349 nan 8.270 nan 0.000 0.418 115 I N 0.097 120.640 120.570 -0.045 0.000 2.315 115 I HA -0.186 3.984 4.170 -0.000 0.000 0.248 115 I C 2.311 178.409 176.117 -0.032 0.000 1.117 115 I CA 0.952 62.242 61.300 -0.017 0.000 1.404 115 I CB -0.628 37.343 38.000 -0.049 0.000 1.071 115 I HN 0.301 nan 8.210 nan 0.000 0.419 116 G N 0.689 109.397 108.800 -0.154 0.000 2.459 116 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.217 116 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.217 116 G C 1.349 176.212 174.900 -0.061 0.000 1.183 116 G CA 0.396 45.386 45.100 -0.182 0.000 0.776 116 G HN 0.288 nan 8.290 nan 0.000 0.552 117 W N 0.718 122.008 121.300 -0.016 0.000 2.355 117 W HA 0.024 4.684 4.660 -0.000 0.000 0.309 117 W C 2.837 179.371 176.519 0.025 0.000 1.206 117 W CA 0.984 58.317 57.345 -0.021 0.000 1.284 117 W CB -0.948 28.477 29.460 -0.058 0.000 1.145 117 W HN 0.238 nan 8.180 nan 0.000 0.502 118 M N -0.293 119.451 119.600 0.241 0.000 2.229 118 M HA -0.109 4.371 4.480 -0.000 0.000 0.264 118 M C 1.628 177.997 176.300 0.115 0.000 1.063 118 M CA 2.155 57.541 55.300 0.143 0.000 1.114 118 M CB -0.728 31.931 32.600 0.098 0.000 1.387 118 M HN -0.075 nan 8.290 nan 0.000 0.420 119 T N -3.905 110.718 114.554 0.114 0.000 3.134 119 T HA 0.116 4.466 4.350 -0.000 0.000 0.260 119 T C 0.423 175.184 174.700 0.101 0.000 1.027 119 T CA -0.436 61.713 62.100 0.081 0.000 0.913 119 T CB -0.344 68.554 68.868 0.049 0.000 1.046 119 T HN 0.316 nan 8.240 nan 0.000 0.553 120 H N 1.750 120.851 119.070 0.052 0.000 2.671 120 H HA 0.412 4.968 4.556 -0.000 0.000 0.372 120 H C 0.039 175.396 175.328 0.047 0.000 1.227 120 H CA 0.862 56.941 56.048 0.052 0.000 1.426 120 H CB 0.655 30.472 29.762 0.092 0.000 1.480 120 H HN 0.517 nan 8.280 nan 0.000 0.611 121 N N 3.930 122.329 118.700 -0.502 0.000 2.569 121 N HA 0.301 5.041 4.740 -0.000 0.000 0.254 121 N C -2.752 172.614 175.510 -0.240 0.000 1.004 121 N CA -1.314 51.583 53.050 -0.255 0.000 0.904 121 N CB 0.937 39.313 38.487 -0.185 0.000 1.165 121 N HN 0.406 nan 8.380 nan 0.000 0.513 122 P HA 0.527 nan 4.420 nan 0.000 0.279 122 P C -2.829 174.585 177.300 0.190 0.000 1.252 122 P CA -1.569 61.575 63.100 0.075 0.000 0.811 122 P CB 0.617 32.370 31.700 0.088 0.000 1.035 123 P HA 0.223 nan 4.420 nan 0.000 0.272 123 P C -0.506 176.882 177.300 0.147 0.000 1.223 123 P CA 0.200 63.400 63.100 0.165 0.000 0.784 123 P CB 0.409 32.166 31.700 0.096 0.000 0.923 124 I N 3.641 124.303 120.570 0.154 0.000 2.371 124 I HA 0.226 4.396 4.170 -0.000 0.000 0.282 124 I C -2.126 173.999 176.117 0.013 0.000 1.031 124 I CA -2.457 58.874 61.300 0.052 0.000 1.180 124 I CB 1.749 39.729 38.000 -0.032 0.000 1.336 124 I HN 0.082 nan 8.210 nan 0.000 0.467 125 P HA 0.020 nan 4.420 nan 0.000 0.230 125 P C 1.309 178.526 177.300 -0.139 0.000 1.791 125 P CA -0.148 62.924 63.100 -0.047 0.000 1.020 125 P CB -0.049 31.628 31.700 -0.039 0.000 1.977 126 V N -0.130 119.686 119.914 -0.162 0.000 2.490 126 V HA -0.140 3.980 4.120 -0.000 0.000 0.250 126 V C 2.178 178.132 176.094 -0.232 0.000 1.061 126 V CA 2.202 64.324 62.300 -0.297 0.000 1.064 126 V CB -1.912 29.747 31.823 -0.274 0.000 0.670 126 V HN 0.325 nan 8.190 nan 0.000 0.461 127 G N 0.058 108.790 108.800 -0.114 0.000 2.433 127 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.216 127 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.216 127 G C 1.496 176.312 174.900 -0.140 0.000 1.186 127 G CA 0.829 45.879 45.100 -0.085 0.000 0.779 127 G HN 0.512 nan 8.290 nan 0.000 0.543 128 E N 0.496 120.611 120.200 -0.142 0.000 2.106 128 E HA -0.043 4.307 4.350 -0.000 0.000 0.192 128 E C 2.587 179.061 176.600 -0.210 0.000 0.984 128 E CA 0.424 56.736 56.400 -0.145 0.000 0.806 128 E CB -0.203 29.438 29.700 -0.098 0.000 0.750 128 E HN 0.541 nan 8.360 nan 0.000 0.458 129 I N 0.265 120.651 120.570 -0.307 0.000 2.202 129 I HA -0.283 3.887 4.170 -0.000 0.000 0.242 129 I C 2.458 178.070 176.117 -0.842 0.000 1.091 129 I CA 1.016 62.009 61.300 -0.512 0.000 1.368 129 I CB -0.337 37.267 38.000 -0.659 0.000 1.058 129 I HN 0.044 nan 8.210 nan 0.000 0.410 130 Y N 2.108 121.867 120.300 -0.902 0.000 2.181 130 Y HA -0.288 4.262 4.550 -0.000 0.000 0.288 130 Y C 2.543 178.209 175.900 -0.391 0.000 1.146 130 Y CA 1.669 59.278 58.100 -0.819 0.000 1.164 130 Y CB -0.549 37.609 38.460 -0.503 0.000 0.982 130 Y HN 0.071 nan 8.280 nan 0.000 0.515 131 K N 0.356 120.588 120.400 -0.280 0.000 2.063 131 K HA -0.255 4.065 4.320 -0.000 0.000 0.208 131 K C 2.495 179.041 176.600 -0.090 0.000 1.048 131 K CA 1.807 57.978 56.287 -0.193 0.000 0.928 131 K CB -0.345 32.063 32.500 -0.153 0.000 0.713 131 K HN 0.266 nan 8.250 nan 0.000 0.442 132 R N -0.341 120.097 120.500 -0.103 0.000 2.083 132 R HA -0.175 4.165 4.340 -0.000 0.000 0.237 132 R C 1.839 178.242 176.300 0.171 0.000 1.137 132 R CA 2.065 58.177 56.100 0.019 0.000 0.951 132 R CB -0.330 29.989 30.300 0.031 0.000 0.851 132 R HN 0.361 nan 8.270 nan 0.000 0.434 133 W N 0.717 122.034 121.300 0.028 0.000 2.358 133 W HA -0.091 4.569 4.660 -0.000 0.000 0.303 133 W C 2.064 178.573 176.519 -0.016 0.000 1.208 133 W CA 0.362 57.730 57.345 0.038 0.000 1.274 133 W CB -0.912 28.616 29.460 0.113 0.000 1.138 133 W HN 0.149 nan 8.180 nan 0.000 0.515 134 I N -0.122 120.522 120.570 0.124 0.000 2.226 134 I HA -0.306 3.863 4.170 -0.000 0.000 0.245 134 I C 2.307 178.379 176.117 -0.075 0.000 1.100 134 I CA 1.373 62.640 61.300 -0.055 0.000 1.374 134 I CB -0.622 37.238 38.000 -0.234 0.000 1.057 134 I HN -0.176 nan 8.210 nan 0.000 0.413 135 I N 0.311 120.871 120.570 -0.016 0.000 2.315 135 I HA -0.273 3.897 4.170 -0.000 0.000 0.248 135 I C 2.477 178.596 176.117 0.003 0.000 1.117 135 I CA 1.184 62.478 61.300 -0.010 0.000 1.404 135 I CB -0.208 37.823 38.000 0.052 0.000 1.071 135 I HN 0.230 nan 8.210 nan 0.000 0.419 136 L N 0.498 121.749 121.223 0.046 0.000 2.013 136 L HA -0.210 4.130 4.340 -0.000 0.000 0.212 136 L C 2.664 179.531 176.870 -0.006 0.000 1.073 136 L CA 1.908 56.770 54.840 0.038 0.000 0.753 136 L CB -1.103 41.003 42.059 0.078 0.000 0.890 136 L HN 0.324 nan 8.230 nan 0.000 0.432 137 G N -0.368 108.424 108.800 -0.014 0.000 2.418 137 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.217 137 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.217 137 G C 1.606 176.434 174.900 -0.119 0.000 1.158 137 G CA 0.526 45.590 45.100 -0.060 0.000 0.771 137 G HN 0.242 nan 8.290 nan 0.000 0.545 138 L N 0.459 121.605 121.223 -0.127 0.000 2.083 138 L HA -0.099 4.241 4.340 -0.000 0.000 0.209 138 L C 2.728 179.528 176.870 -0.117 0.000 1.083 138 L CA 0.825 55.578 54.840 -0.146 0.000 0.752 138 L CB -0.417 41.560 42.059 -0.137 0.000 0.899 138 L HN 0.138 nan 8.230 nan 0.000 0.433 139 N N 0.347 119.005 118.700 -0.069 0.000 2.120 139 N HA -0.167 4.573 4.740 -0.000 0.000 0.188 139 N C 1.754 177.222 175.510 -0.070 0.000 1.024 139 N CA 1.194 54.217 53.050 -0.045 0.000 0.852 139 N CB -0.113 38.364 38.487 -0.015 0.000 1.003 139 N HN 0.340 nan 8.380 nan 0.000 0.424 140 K N 0.626 120.974 120.400 -0.087 0.000 2.032 140 K HA -0.035 4.285 4.320 -0.000 0.000 0.209 140 K C 2.102 178.612 176.600 -0.150 0.000 1.048 140 K CA 0.944 57.175 56.287 -0.093 0.000 0.927 140 K CB -0.174 32.274 32.500 -0.087 0.000 0.712 140 K HN 0.178 nan 8.250 nan 0.000 0.441 141 I N 0.662 121.070 120.570 -0.270 0.000 2.226 141 I HA -0.260 3.910 4.170 -0.000 0.000 0.245 141 I C 2.257 178.103 176.117 -0.451 0.000 1.100 141 I CA 0.917 61.904 61.300 -0.520 0.000 1.374 141 I CB -0.312 37.142 38.000 -0.909 0.000 1.057 141 I HN -0.059 nan 8.210 nan 0.000 0.413 142 V N 0.602 120.367 119.914 -0.248 0.000 2.287 142 V HA -0.324 3.795 4.120 -0.000 0.000 0.248 142 V C 2.841 178.932 176.094 -0.005 0.000 1.053 142 V CA 2.189 64.451 62.300 -0.064 0.000 1.027 142 V CB -0.776 31.051 31.823 0.007 0.000 0.646 142 V HN 0.382 nan 8.190 nan 0.000 0.447 143 R N -0.941 119.545 120.500 -0.024 0.000 2.081 143 R HA -0.086 4.254 4.340 -0.000 0.000 0.235 143 R C 2.240 178.561 176.300 0.033 0.000 1.131 143 R CA 2.071 58.172 56.100 0.002 0.000 0.960 143 R CB -0.682 29.611 30.300 -0.013 0.000 0.856 143 R HN 0.633 nan 8.270 nan 0.000 0.436 144 M N -1.010 118.616 119.600 0.044 0.000 2.175 144 M HA -0.053 4.427 4.480 -0.000 0.000 0.264 144 M C 1.568 178.019 176.300 0.251 0.000 1.063 144 M CA 1.678 57.053 55.300 0.126 0.000 1.119 144 M CB -0.135 32.552 32.600 0.144 0.000 1.377 144 M HN 0.300 nan 8.290 nan 0.000 0.415 145 Y N -0.344 119.934 120.300 -0.037 0.000 2.490 145 Y HA 0.172 4.722 4.550 -0.000 0.000 0.281 145 Y C 1.397 177.307 175.900 0.016 0.000 1.174 145 Y CA -0.511 57.590 58.100 0.000 0.000 1.295 145 Y CB -0.618 37.861 38.460 0.031 0.000 1.062 145 Y HN 0.005 nan 8.280 nan 0.000 0.522 146 S N 1.772 117.557 115.700 0.142 0.000 2.515 146 S HA 0.038 4.508 4.470 -0.000 0.000 0.285 146 S C -1.364 173.257 174.600 0.035 0.000 1.265 146 S CA -1.055 57.188 58.200 0.070 0.000 1.079 146 S CB 0.653 63.873 63.200 0.034 0.000 0.877 146 S HN 0.112 nan 8.310 nan 0.000 0.493 147 P HA 0.137 nan 4.420 nan 0.000 0.233 147 P C -0.363 176.934 177.300 -0.005 0.000 1.167 147 P CA 0.584 63.686 63.100 0.004 0.000 0.770 147 P CB 0.233 31.938 31.700 0.008 0.000 0.837 148 T N -2.161 112.386 114.554 -0.011 0.000 2.932 148 T HA 0.301 4.651 4.350 -0.000 0.000 0.318 148 T C -0.784 173.895 174.700 -0.036 0.000 1.265 148 T CA -0.616 61.472 62.100 -0.020 0.000 1.036 148 T CB 1.805 70.661 68.868 -0.021 0.000 1.209 148 T HN -0.283 nan 8.240 nan 0.000 0.484 149 S N 0.640 116.318 115.700 -0.036 0.000 2.580 149 S HA 0.249 4.719 4.470 -0.000 0.000 0.274 149 S C 1.382 175.933 174.600 -0.081 0.000 1.329 149 S CA -0.608 57.562 58.200 -0.050 0.000 1.036 149 S CB 0.151 63.331 63.200 -0.032 0.000 0.919 149 S HN 0.629 nan 8.310 nan 0.000 0.515 150 I N 4.917 125.411 120.570 -0.127 0.000 2.454 150 I HA -0.078 4.092 4.170 -0.000 0.000 0.254 150 I C 1.608 177.653 176.117 -0.120 0.000 1.156 150 I CA 1.410 62.577 61.300 -0.222 0.000 1.433 150 I CB -0.367 37.439 38.000 -0.323 0.000 1.082 150 I HN 0.783 nan 8.210 nan 0.000 0.432 151 L N -0.094 121.099 121.223 -0.050 0.000 2.275 151 L HA -0.121 4.219 4.340 -0.000 0.000 0.215 151 L C 1.145 178.031 176.870 0.028 0.000 1.119 151 L CA 0.785 55.629 54.840 0.006 0.000 0.790 151 L CB -0.703 41.359 42.059 0.006 0.000 0.919 151 L HN 0.184 nan 8.230 nan 0.000 0.443 152 D N -0.147 120.260 120.400 0.011 0.000 2.328 152 D HA 0.138 4.778 4.640 -0.000 0.000 0.221 152 D C 0.525 176.858 176.300 0.054 0.000 1.072 152 D CA 0.319 54.335 54.000 0.027 0.000 0.850 152 D CB 0.493 41.299 40.800 0.011 0.000 0.922 152 D HN 0.112 nan 8.370 nan 0.000 0.516 153 I N 1.692 122.311 120.570 0.082 0.000 2.287 153 I HA 0.242 4.412 4.170 -0.000 0.000 0.290 153 I C 0.365 176.672 176.117 0.317 0.000 1.069 153 I CA -0.110 61.294 61.300 0.173 0.000 1.237 153 I CB 0.211 38.287 38.000 0.126 0.000 1.418 153 I HN -0.353 nan 8.210 nan 0.000 0.481 154 R N 4.170 124.803 120.500 0.220 0.000 2.575 154 R HA 0.282 4.622 4.340 -0.000 0.000 0.293 154 R C -0.244 176.003 176.300 -0.089 0.000 0.983 154 R CA -0.791 55.358 56.100 0.082 0.000 0.887 154 R CB 2.613 32.930 30.300 0.028 0.000 1.184 154 R HN 0.549 nan 8.270 nan 0.000 0.445 155 Q N 1.594 121.066 119.800 -0.547 0.000 2.274 155 Q HA 0.083 4.423 4.340 -0.000 0.000 0.280 155 Q C 0.132 176.021 176.000 -0.185 0.000 1.047 155 Q CA 0.062 55.533 55.803 -0.552 0.000 0.907 155 Q CB 0.812 29.031 28.738 -0.866 0.000 1.171 155 Q HN 0.830 nan 8.270 nan 0.000 0.381 156 G N 4.459 113.220 108.800 -0.066 0.000 2.690 156 G HA2 0.062 4.022 3.960 -0.000 0.000 0.239 156 G HA3 0.062 4.022 3.960 -0.000 0.000 0.239 156 G C -1.914 172.966 174.900 -0.032 0.000 1.233 156 G CA -1.000 44.085 45.100 -0.025 0.000 0.847 156 G HN 0.655 nan 8.290 nan 0.000 0.588 157 P HA 0.128 nan 4.420 nan 0.000 0.220 157 P C 1.420 178.718 177.300 -0.003 0.000 1.152 157 P CA 2.113 65.203 63.100 -0.016 0.000 0.812 157 P CB 0.260 31.953 31.700 -0.011 0.000 0.792 158 K N -0.144 120.260 120.400 0.006 0.000 2.387 158 K HA 0.131 4.451 4.320 -0.000 0.000 0.203 158 K C 0.539 177.157 176.600 0.030 0.000 1.030 158 K CA -0.073 56.223 56.287 0.016 0.000 1.099 158 K CB -0.614 31.895 32.500 0.014 0.000 0.863 158 K HN 0.205 nan 8.250 nan 0.000 0.529 159 E N 2.257 122.477 120.200 0.034 0.000 2.229 159 E HA 0.203 4.553 4.350 -0.000 0.000 0.283 159 E C -2.558 174.097 176.600 0.092 0.000 1.030 159 E CA -2.326 54.109 56.400 0.059 0.000 0.836 159 E CB 0.900 30.638 29.700 0.062 0.000 1.068 159 E HN 0.122 nan 8.360 nan 0.000 0.401 160 P HA -0.070 nan 4.420 nan 0.000 0.266 160 P C 0.005 177.433 177.300 0.214 0.000 1.195 160 P CA 0.014 63.197 63.100 0.138 0.000 0.768 160 P CB 0.322 32.085 31.700 0.104 0.000 0.838 161 F N 3.629 123.634 119.950 0.092 0.000 2.095 161 F HA -0.200 4.327 4.527 -0.000 0.000 0.298 161 F C 2.407 178.306 175.800 0.165 0.000 1.104 161 F CA 1.661 59.751 58.000 0.151 0.000 1.232 161 F CB -0.332 38.732 39.000 0.107 0.000 0.987 161 F HN 0.267 nan 8.300 nan 0.000 0.475 162 R N 0.315 120.869 120.500 0.090 0.000 2.096 162 R HA -0.198 4.142 4.340 -0.000 0.000 0.240 162 R C 1.858 178.136 176.300 -0.038 0.000 1.139 162 R CA 2.199 58.287 56.100 -0.021 0.000 0.952 162 R CB -0.644 29.683 30.300 0.046 0.000 0.854 162 R HN 0.250 nan 8.270 nan 0.000 0.436 163 D N -0.586 119.833 120.400 0.031 0.000 2.178 163 D HA -0.189 4.451 4.640 -0.000 0.000 0.201 163 D C 1.565 177.899 176.300 0.056 0.000 0.980 163 D CA 1.062 55.089 54.000 0.044 0.000 0.842 163 D CB -0.383 40.458 40.800 0.068 0.000 0.948 163 D HN 0.373 nan 8.370 nan 0.000 0.472 164 Y N 1.433 121.691 120.300 -0.071 0.000 2.220 164 Y HA -0.129 4.421 4.550 -0.000 0.000 0.291 164 Y C 2.027 177.863 175.900 -0.108 0.000 1.129 164 Y CA 0.866 58.921 58.100 -0.074 0.000 1.161 164 Y CB -0.386 38.030 38.460 -0.074 0.000 0.997 164 Y HN -0.203 nan 8.280 nan 0.000 0.522 165 V N 0.820 120.418 119.914 -0.527 0.000 2.427 165 V HA -0.249 3.871 4.120 -0.000 0.000 0.248 165 V C 2.087 178.117 176.094 -0.106 0.000 1.051 165 V CA 2.050 64.049 62.300 -0.502 0.000 1.048 165 V CB -0.694 30.855 31.823 -0.456 0.000 0.666 165 V HN 0.345 nan 8.190 nan 0.000 0.456 166 D N 0.292 120.652 120.400 -0.067 0.000 2.092 166 D HA -0.166 4.474 4.640 -0.000 0.000 0.193 166 D C 2.443 178.757 176.300 0.023 0.000 0.994 166 D CA 1.456 55.465 54.000 0.014 0.000 0.828 166 D CB -0.252 40.552 40.800 0.007 0.000 0.963 166 D HN 0.389 nan 8.370 nan 0.000 0.450 167 R N -0.500 119.996 120.500 -0.006 0.000 2.081 167 R HA -0.122 4.218 4.340 -0.000 0.000 0.235 167 R C 2.398 178.673 176.300 -0.042 0.000 1.131 167 R CA 0.685 56.785 56.100 -0.000 0.000 0.960 167 R CB -0.580 29.744 30.300 0.040 0.000 0.856 167 R HN 0.210 nan 8.270 nan 0.000 0.436 168 F N 0.552 120.328 119.950 -0.290 0.000 2.069 168 F HA -0.278 4.249 4.527 -0.000 0.000 0.298 168 F C 1.841 177.429 175.800 -0.354 0.000 1.113 168 F CA 1.635 59.389 58.000 -0.410 0.000 1.214 168 F CB -0.266 38.292 39.000 -0.738 0.000 0.978 168 F HN -0.076 nan 8.300 nan 0.000 0.474 169 Y N 0.412 120.748 120.300 0.060 0.000 2.337 169 Y HA -0.109 4.441 4.550 -0.000 0.000 0.293 169 Y C 2.449 178.321 175.900 -0.046 0.000 1.123 169 Y CA 1.537 59.647 58.100 0.016 0.000 1.201 169 Y CB -0.716 37.773 38.460 0.048 0.000 1.011 169 Y HN 0.070 nan 8.280 nan 0.000 0.545 170 K N -0.187 120.261 120.400 0.081 0.000 2.032 170 K HA -0.182 4.138 4.320 -0.000 0.000 0.209 170 K C 1.824 178.413 176.600 -0.019 0.000 1.048 170 K CA 2.081 58.388 56.287 0.032 0.000 0.927 170 K CB -0.345 32.168 32.500 0.021 0.000 0.712 170 K HN 0.164 nan 8.250 nan 0.000 0.441 171 T N 1.794 116.297 114.554 -0.086 0.000 2.708 171 T HA -0.135 4.215 4.350 -0.000 0.000 0.266 171 T C 1.714 176.319 174.700 -0.158 0.000 1.037 171 T CA 1.254 63.277 62.100 -0.128 0.000 1.146 171 T CB -0.220 68.532 68.868 -0.193 0.000 0.865 171 T HN 0.161 nan 8.240 nan 0.000 0.435 172 L N 1.350 122.426 121.223 -0.245 0.000 2.042 172 L HA -0.006 4.333 4.340 -0.000 0.000 0.210 172 L C 2.511 179.344 176.870 -0.062 0.000 1.076 172 L CA 1.725 56.438 54.840 -0.213 0.000 0.749 172 L CB -0.517 41.374 42.059 -0.281 0.000 0.893 172 L HN 0.088 nan 8.230 nan 0.000 0.432 173 R N -0.841 119.657 120.500 -0.003 0.000 2.075 173 R HA -0.141 4.199 4.340 -0.000 0.000 0.232 173 R C 2.147 178.455 176.300 0.013 0.000 1.126 173 R CA 1.291 57.408 56.100 0.029 0.000 0.963 173 R CB -0.332 30.000 30.300 0.052 0.000 0.858 173 R HN 0.472 nan 8.270 nan 0.000 0.435 174 A N 1.118 123.940 122.820 0.002 0.000 1.902 174 A HA -0.125 4.195 4.320 -0.000 0.000 0.217 174 A C 0.890 178.475 177.584 0.000 0.000 1.181 174 A CA 1.056 53.099 52.037 0.011 0.000 0.623 174 A CB -0.303 18.706 19.000 0.015 0.000 0.818 174 A HN 0.466 nan 8.150 nan 0.000 0.443 185 A N 0.212 123.074 122.820 0.070 0.000 2.131 185 A HA 0.256 4.576 4.320 -0.000 0.000 0.220 185 A C 2.059 179.729 177.584 0.145 0.000 1.158 185 A CA 2.915 54.998 52.037 0.076 0.000 0.665 185 A CB -1.217 17.800 19.000 0.029 0.000 0.795 185 A HN 1.159 nan 8.150 nan 0.000 0.460 186 T N -0.879 113.771 114.554 0.160 0.000 2.849 186 T HA 0.229 4.579 4.350 -0.000 0.000 0.230 186 T C 1.988 176.777 174.700 0.149 0.000 1.071 186 T CA 2.766 65.004 62.100 0.230 0.000 1.559 186 T CB -0.905 68.115 68.868 0.253 0.000 1.141 186 T HN 0.608 nan 8.240 nan 0.000 0.417 187 E N 0.918 121.186 120.200 0.113 0.000 2.136 187 E HA -0.171 4.179 4.350 -0.000 0.000 0.208 187 E C 2.451 179.082 176.600 0.051 0.000 1.035 187 E CA 3.652 60.093 56.400 0.068 0.000 0.838 187 E CB -2.189 27.551 29.700 0.067 0.000 0.748 187 E HN 0.941 nan 8.360 nan 0.000 0.459 188 T N 0.328 114.924 114.554 0.069 0.000 2.595 188 T HA 0.055 4.405 4.350 -0.000 0.000 0.264 188 T C 2.277 177.023 174.700 0.076 0.000 1.058 188 T CA 1.897 64.036 62.100 0.065 0.000 1.166 188 T CB -0.369 68.538 68.868 0.066 0.000 0.863 188 T HN 0.293 nan 8.240 nan 0.000 0.415 189 L N -0.070 121.230 121.223 0.130 0.000 2.156 189 L HA 0.049 4.389 4.340 -0.000 0.000 0.208 189 L C 2.656 179.597 176.870 0.119 0.000 1.095 189 L CA 0.460 55.418 54.840 0.197 0.000 0.770 189 L CB -0.190 42.069 42.059 0.334 0.000 0.914 189 L HN 0.390 nan 8.230 nan 0.000 0.439 190 L N -0.108 121.002 121.223 -0.189 0.000 2.027 190 L HA -0.136 4.204 4.340 -0.000 0.000 0.206 190 L C 2.392 179.201 176.870 -0.101 0.000 1.074 190 L CA 2.159 56.598 54.840 -0.667 0.000 0.745 190 L CB -0.665 40.832 42.059 -0.936 0.000 0.898 190 L HN 0.078 nan 8.230 nan 0.000 0.433 191 V N -1.148 118.757 119.914 -0.014 0.000 2.358 191 V HA -0.316 3.804 4.120 -0.000 0.000 0.246 191 V C 2.358 178.490 176.094 0.064 0.000 1.047 191 V CA 2.511 64.848 62.300 0.061 0.000 1.035 191 V CB -0.754 31.091 31.823 0.038 0.000 0.658 191 V HN 0.622 nan 8.190 nan 0.000 0.452 192 Q N 0.005 119.840 119.800 0.059 0.000 2.135 192 Q HA -0.215 4.125 4.340 -0.000 0.000 0.204 192 Q C 1.588 177.628 176.000 0.067 0.000 0.981 192 Q CA 1.809 57.648 55.803 0.059 0.000 0.856 192 Q CB 0.083 28.860 28.738 0.065 0.000 0.902 192 Q HN 0.820 nan 8.270 nan 0.000 0.425 193 N N -0.176 118.594 118.700 0.115 0.000 2.322 193 N HA 0.134 4.873 4.740 -0.000 0.000 0.194 193 N C -0.512 174.981 175.510 -0.028 0.000 1.126 193 N CA 0.358 53.473 53.050 0.108 0.000 0.845 193 N CB 0.331 38.963 38.487 0.242 0.000 0.976 193 N HN 0.180 nan 8.380 nan 0.000 0.475 194 A N 1.307 124.117 122.820 -0.017 0.000 2.366 194 A HA 0.237 4.557 4.320 -0.000 0.000 0.249 194 A C 0.774 178.272 177.584 -0.143 0.000 1.084 194 A CA -0.564 51.383 52.037 -0.150 0.000 0.794 194 A CB 0.157 19.206 19.000 0.081 0.000 1.034 194 A HN 0.409 nan 8.150 nan 0.000 0.491 195 N N 1.050 119.650 118.700 -0.168 0.000 2.326 195 N HA 0.194 4.934 4.740 -0.000 0.000 0.239 195 N C -2.324 173.147 175.510 -0.065 0.000 1.301 195 N CA -1.335 51.653 53.050 -0.102 0.000 0.909 195 N CB -0.326 38.106 38.487 -0.091 0.000 1.156 195 N HN 0.170 nan 8.380 nan 0.000 0.462 196 P HA -0.127 nan 4.420 nan 0.000 0.215 196 P C 0.468 177.743 177.300 -0.043 0.000 1.157 196 P CA 1.470 64.547 63.100 -0.038 0.000 0.868 196 P CB 0.117 31.799 31.700 -0.029 0.000 0.788 197 D N -0.726 119.647 120.400 -0.045 0.000 2.087 197 D HA -0.149 4.491 4.640 -0.000 0.000 0.192 197 D C 2.130 178.386 176.300 -0.074 0.000 0.993 197 D CA 1.195 55.165 54.000 -0.050 0.000 0.828 197 D CB -1.107 39.666 40.800 -0.044 0.000 0.968 197 D HN 0.147 nan 8.370 nan 0.000 0.448 198 C N 1.063 120.306 119.300 -0.095 0.000 2.413 198 C HA -0.118 4.342 4.460 -0.000 0.000 0.276 198 C C 2.614 177.523 174.990 -0.134 0.000 1.248 198 C CA 0.391 59.311 59.018 -0.163 0.000 1.742 198 C CB -0.749 26.868 27.740 -0.205 0.000 2.017 198 C HN 0.382 nan 8.230 nan 0.000 0.481 199 K N 0.734 121.086 120.400 -0.080 0.000 2.103 199 K HA -0.203 4.117 4.320 -0.000 0.000 0.207 199 K C 2.046 178.617 176.600 -0.048 0.000 1.048 199 K CA 2.169 58.426 56.287 -0.049 0.000 0.930 199 K CB -0.211 32.272 32.500 -0.029 0.000 0.716 199 K HN 0.734 nan 8.250 nan 0.000 0.444 200 T N -0.836 113.688 114.554 -0.050 0.000 2.770 200 T HA -0.059 4.290 4.350 -0.000 0.000 0.263 200 T C 1.997 176.667 174.700 -0.050 0.000 1.039 200 T CA 1.116 63.192 62.100 -0.041 0.000 1.142 200 T CB -0.425 68.422 68.868 -0.035 0.000 0.868 200 T HN 0.181 nan 8.240 nan 0.000 0.435 201 I N 1.220 121.748 120.570 -0.070 0.000 2.264 201 I HA -0.118 4.052 4.170 -0.000 0.000 0.248 201 I C 2.541 178.609 176.117 -0.081 0.000 1.111 201 I CA 1.300 62.553 61.300 -0.078 0.000 1.382 201 I CB -0.480 37.455 38.000 -0.107 0.000 1.060 201 I HN 0.231 nan 8.210 nan 0.000 0.418 202 L N 0.207 121.373 121.223 -0.096 0.000 2.072 202 L HA -0.140 4.200 4.340 -0.000 0.000 0.205 202 L C 2.593 179.441 176.870 -0.038 0.000 1.079 202 L CA 1.034 55.827 54.840 -0.079 0.000 0.752 202 L CB -0.639 41.368 42.059 -0.086 0.000 0.906 202 L HN 0.137 nan 8.230 nan 0.000 0.436 203 K N 0.509 120.891 120.400 -0.030 0.000 2.152 203 K HA -0.150 4.170 4.320 -0.000 0.000 0.206 203 K C 2.100 178.691 176.600 -0.016 0.000 1.048 203 K CA 1.474 57.751 56.287 -0.016 0.000 0.933 203 K CB -0.276 32.215 32.500 -0.014 0.000 0.721 203 K HN 0.309 nan 8.250 nan 0.000 0.447 204 A N 1.247 124.053 122.820 -0.024 0.000 1.968 204 A HA -0.031 4.289 4.320 -0.000 0.000 0.217 204 A C 2.133 179.706 177.584 -0.018 0.000 1.169 204 A CA 0.687 52.712 52.037 -0.021 0.000 0.638 204 A CB -0.417 18.567 19.000 -0.026 0.000 0.812 204 A HN 0.166 nan 8.150 nan 0.000 0.446 205 L N -0.807 120.402 121.223 -0.022 0.000 2.362 205 L HA 0.094 4.433 4.340 -0.000 0.000 0.219 205 L C 1.540 178.406 176.870 -0.007 0.000 1.134 205 L CA 0.390 55.221 54.840 -0.016 0.000 0.807 205 L CB -1.409 40.639 42.059 -0.018 0.000 0.927 205 L HN 0.638 nan 8.230 nan 0.000 0.447 206 G N -0.014 108.782 108.800 -0.006 0.000 2.750 206 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.228 206 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.228 206 G C -2.542 172.362 174.900 0.006 0.000 1.367 206 G CA -0.806 44.294 45.100 0.000 0.000 0.871 206 G HN 0.122 nan 8.290 nan 0.000 0.560 207 P HA 0.465 nan 4.420 nan 0.000 0.274 207 P C 0.899 178.209 177.300 0.015 0.000 1.246 207 P CA 1.477 64.586 63.100 0.015 0.000 0.795 207 P CB 0.612 32.321 31.700 0.015 0.000 1.006 208 G N -0.434 108.379 108.800 0.020 0.000 2.160 208 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.251 208 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.251 208 G C 0.331 175.243 174.900 0.020 0.000 1.008 208 G CA -0.014 45.098 45.100 0.020 0.000 0.724 208 G HN 0.822 nan 8.290 nan 0.000 0.514 209 A N 0.418 123.252 122.820 0.023 0.000 2.363 209 A HA 0.785 5.105 4.320 -0.000 0.000 0.270 209 A C 0.977 178.580 177.584 0.032 0.000 1.121 209 A CA 0.803 52.854 52.037 0.023 0.000 0.800 209 A CB 0.400 19.412 19.000 0.021 0.000 1.052 209 A HN 1.795 nan 8.150 nan 0.000 0.493 210 T N 0.770 115.341 114.554 0.029 0.000 2.898 210 T HA 0.242 4.592 4.350 -0.000 0.000 0.301 210 T C 1.109 175.837 174.700 0.048 0.000 1.049 210 T CA -0.223 61.895 62.100 0.031 0.000 1.095 210 T CB 0.507 69.387 68.868 0.020 0.000 0.976 210 T HN 0.745 nan 8.240 nan 0.000 0.539 211 L N 1.142 122.394 121.223 0.047 0.000 2.081 211 L HA -0.055 4.285 4.340 -0.000 0.000 0.212 211 L C 2.562 179.481 176.870 0.083 0.000 1.080 211 L CA 2.113 56.997 54.840 0.072 0.000 0.754 211 L CB -1.181 40.891 42.059 0.022 0.000 0.893 211 L HN 1.005 nan 8.230 nan 0.000 0.433 212 E N -0.526 119.703 120.200 0.048 0.000 2.058 212 E HA -0.281 4.069 4.350 -0.000 0.000 0.194 212 E C 2.006 178.639 176.600 0.054 0.000 0.997 212 E CA 1.677 58.105 56.400 0.046 0.000 0.801 212 E CB -0.100 29.615 29.700 0.025 0.000 0.746 212 E HN 0.675 nan 8.360 nan 0.000 0.450 213 E N -0.067 120.159 120.200 0.042 0.000 2.077 213 E HA -0.199 4.151 4.350 -0.000 0.000 0.193 213 E C 2.186 178.804 176.600 0.031 0.000 0.989 213 E CA 1.617 58.035 56.400 0.030 0.000 0.800 213 E CB -0.067 29.645 29.700 0.019 0.000 0.746 213 E HN 0.373 nan 8.360 nan 0.000 0.452 214 M N -0.320 119.318 119.600 0.063 0.000 2.159 214 M HA -0.152 4.328 4.480 -0.000 0.000 0.263 214 M C 2.284 178.630 176.300 0.078 0.000 1.063 214 M CA 1.374 56.709 55.300 0.058 0.000 1.110 214 M CB -0.232 32.477 32.600 0.183 0.000 1.374 214 M HN 0.174 nan 8.290 nan 0.000 0.411 215 M N -0.850 118.887 119.600 0.228 0.000 2.288 215 M HA -0.089 4.391 4.480 -0.000 0.000 0.266 215 M C 2.011 178.396 176.300 0.141 0.000 1.072 215 M CA 1.300 56.789 55.300 0.314 0.000 1.132 215 M CB -0.592 32.163 32.600 0.259 0.000 1.386 215 M HN 0.250 nan 8.290 nan 0.000 0.432 216 T N 1.092 115.689 114.554 0.072 0.000 2.777 216 T HA -0.065 4.285 4.350 -0.000 0.000 0.266 216 T C 1.964 176.662 174.700 -0.003 0.000 1.040 216 T CA 1.517 63.638 62.100 0.034 0.000 1.141 216 T CB -0.293 68.588 68.868 0.022 0.000 0.868 216 T HN 0.477 nan 8.240 nan 0.000 0.444 217 A N 0.491 123.288 122.820 -0.038 0.000 1.940 217 A HA -0.109 4.211 4.320 -0.000 0.000 0.219 217 A C 2.202 179.712 177.584 -0.123 0.000 1.176 217 A CA 1.336 53.323 52.037 -0.083 0.000 0.631 217 A CB -0.914 18.021 19.000 -0.108 0.000 0.814 217 A HN 0.633 nan 8.150 nan 0.000 0.446 218 C N -0.551 118.637 119.300 -0.187 0.000 2.589 218 C HA 0.539 4.999 4.460 -0.000 0.000 0.307 218 C C 1.473 176.445 174.990 -0.030 0.000 1.328 218 C CA -0.184 58.711 59.018 -0.206 0.000 1.742 218 C CB -1.858 25.540 27.740 -0.570 0.000 2.037 218 C HN 0.788 nan 8.230 nan 0.000 0.592 219 Q N 0.000 119.806 119.800 0.010 0.000 2.315 219 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 219 Q CA 0.000 55.833 55.803 0.049 0.000 1.022 219 Q CB 0.000 28.764 28.738 0.043 0.000 1.108 219 Q HN 0.000 nan 8.270 nan 0.000 0.481