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 2w53_1_A DATA FIRST_RESID 7 DATA SEQUENCE EDTQATREGI LDAAEACFHE HGVARTTLEM IGARAGYTRG AVYWHFKNKS DATA SEQUENCE EVLAAIVERV HLPFMQELER TSTDQRDTPV HDLRAVMIHS FIELSEDERL DATA SEQUENCE RKTMEIMLRS XXXXXXXXXT EMQQAGFRDA LDRMERALRR ARDLGQLREG DATA SEQUENCE ADPKIAARML HATVLGVLHG AMVEPELMDL KRDGMLALDM TLAAYVKDGV DATA SEQUENCE FVPGTVPEPL P 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 7 E HA 0.000 nan 4.350 nan 0.000 0.291 7 E C 0.000 176.648 176.600 0.081 0.000 1.382 7 E CA 0.000 56.463 56.400 0.105 0.000 0.976 7 E CB 0.000 29.733 29.700 0.055 0.000 0.812 8 D N 0.353 120.738 120.400 -0.025 0.000 2.149 8 D HA -0.171 4.471 4.640 0.003 0.000 0.194 8 D C 1.653 177.642 176.300 -0.519 0.000 1.001 8 D CA 2.437 56.316 54.000 -0.202 0.000 0.849 8 D CB 0.026 40.736 40.800 -0.152 0.000 0.939 8 D HN 0.574 nan 8.370 nan 0.000 0.449 9 T N -1.600 112.541 114.554 -0.688 0.000 3.098 9 T HA -0.076 4.276 4.350 0.003 0.000 0.266 9 T C 1.444 175.817 174.700 -0.547 0.000 1.145 9 T CA 0.549 61.929 62.100 -1.200 0.000 1.092 9 T CB 0.079 68.159 68.868 -1.313 0.000 0.908 9 T HN -0.019 nan 8.240 nan 0.000 0.526 10 Q N 0.844 120.465 119.800 -0.298 0.000 2.425 10 Q HA 0.436 4.778 4.340 0.003 0.000 0.204 10 Q C 1.095 177.030 176.000 -0.108 0.000 0.933 10 Q CA 0.223 55.971 55.803 -0.092 0.000 0.939 10 Q CB -0.161 28.599 28.738 0.037 0.000 1.044 10 Q HN 0.746 nan 8.270 nan 0.000 0.513 11 A N 1.936 124.505 122.820 -0.419 0.000 2.462 11 A HA 0.294 4.616 4.320 0.003 0.000 0.243 11 A C 0.619 178.241 177.584 0.062 0.000 1.076 11 A CA 0.046 51.806 52.037 -0.461 0.000 0.773 11 A CB 0.074 18.573 19.000 -0.835 0.000 1.010 11 A HN 0.260 nan 8.150 nan 0.000 0.493 12 T N -0.271 114.297 114.554 0.024 0.000 2.918 12 T HA 0.400 4.752 4.350 0.003 0.000 0.283 12 T C 1.126 175.657 174.700 -0.280 0.000 1.001 12 T CA -0.433 61.666 62.100 -0.001 0.000 1.041 12 T CB 1.189 70.068 68.868 0.018 0.000 1.028 12 T HN 0.704 nan 8.240 nan 0.000 0.511 13 R N 0.175 120.400 120.500 -0.458 0.000 2.075 13 R HA -0.088 4.254 4.340 0.003 0.000 0.232 13 R C 2.102 178.304 176.300 -0.163 0.000 1.126 13 R CA 1.231 56.968 56.100 -0.606 0.000 0.963 13 R CB -0.168 29.905 30.300 -0.379 0.000 0.858 13 R HN 0.730 nan 8.270 nan 0.000 0.435 14 E N -0.448 119.708 120.200 -0.075 0.000 2.077 14 E HA -0.133 4.219 4.350 0.003 0.000 0.193 14 E C 1.872 178.472 176.600 -0.001 0.000 0.989 14 E CA 1.408 57.804 56.400 -0.008 0.000 0.800 14 E CB -0.339 29.365 29.700 0.006 0.000 0.746 14 E HN 0.578 nan 8.360 nan 0.000 0.452 15 G N 1.535 110.333 108.800 -0.003 0.000 2.418 15 G HA2 -0.203 3.759 3.960 0.003 0.000 0.217 15 G HA3 -0.203 3.759 3.960 0.003 0.000 0.217 15 G C 1.599 176.517 174.900 0.030 0.000 1.158 15 G CA 0.384 45.503 45.100 0.031 0.000 0.771 15 G HN 0.125 nan 8.290 nan 0.000 0.545 16 I N 0.870 121.448 120.570 0.013 0.000 2.179 16 I HA -0.062 4.110 4.170 0.003 0.000 0.242 16 I C 2.857 178.986 176.117 0.021 0.000 1.088 16 I CA 0.795 62.124 61.300 0.049 0.000 1.357 16 I CB -1.096 36.979 38.000 0.125 0.000 1.051 16 I HN 0.160 nan 8.210 nan 0.000 0.409 17 L N 0.201 121.446 121.223 0.037 0.000 2.046 17 L HA -0.237 4.105 4.340 0.003 0.000 0.208 17 L C 2.250 179.094 176.870 -0.043 0.000 1.077 17 L CA 1.338 56.173 54.840 -0.009 0.000 0.747 17 L CB -0.677 41.405 42.059 0.038 0.000 0.896 17 L HN 0.199 nan 8.230 nan 0.000 0.432 18 D N 0.258 120.643 120.400 -0.025 0.000 2.104 18 D HA -0.173 4.469 4.640 0.003 0.000 0.194 18 D C 2.228 178.481 176.300 -0.078 0.000 0.994 18 D CA 1.567 55.542 54.000 -0.041 0.000 0.830 18 D CB -0.118 40.674 40.800 -0.013 0.000 0.959 18 D HN 0.315 nan 8.370 nan 0.000 0.452 19 A N 1.002 123.784 122.820 -0.063 0.000 1.902 19 A HA -0.055 4.267 4.320 0.003 0.000 0.217 19 A C 2.319 179.797 177.584 -0.177 0.000 1.181 19 A CA 2.352 54.338 52.037 -0.085 0.000 0.623 19 A CB -0.801 18.175 19.000 -0.040 0.000 0.818 19 A HN 0.239 nan 8.150 nan 0.000 0.443 20 A N -0.407 122.277 122.820 -0.227 0.000 1.902 20 A HA -0.199 4.123 4.320 0.003 0.000 0.217 20 A C 2.023 179.312 177.584 -0.491 0.000 1.181 20 A CA 1.888 53.651 52.037 -0.457 0.000 0.623 20 A CB -0.594 18.159 19.000 -0.411 0.000 0.818 20 A HN 0.675 nan 8.150 nan 0.000 0.443 21 E N -0.193 119.858 120.200 -0.248 0.000 2.085 21 E HA -0.156 4.196 4.350 0.003 0.000 0.194 21 E C 2.120 178.403 176.600 -0.529 0.000 0.994 21 E CA 1.169 57.404 56.400 -0.276 0.000 0.801 21 E CB -0.269 29.281 29.700 -0.250 0.000 0.743 21 E HN 0.551 nan 8.360 nan 0.000 0.453 22 A N 0.269 122.880 122.820 -0.350 0.000 1.902 22 A HA -0.194 4.128 4.320 0.003 0.000 0.217 22 A C 2.473 179.992 177.584 -0.109 0.000 1.181 22 A CA 1.418 53.321 52.037 -0.222 0.000 0.623 22 A CB -0.889 18.042 19.000 -0.116 0.000 0.818 22 A HN 0.522 nan 8.150 nan 0.000 0.443 23 C N -1.652 117.568 119.300 -0.133 0.000 2.432 23 C HA -0.057 4.405 4.460 0.003 0.000 0.277 23 C C 2.428 177.470 174.990 0.088 0.000 1.249 23 C CA 0.799 59.805 59.018 -0.020 0.000 1.725 23 C CB -1.645 25.980 27.740 -0.192 0.000 2.028 23 C HN 0.619 nan 8.230 nan 0.000 0.477 24 F N 0.690 120.662 119.950 0.036 0.000 2.134 24 F HA -0.124 4.405 4.527 0.004 0.000 0.299 24 F C 2.394 178.285 175.800 0.151 0.000 1.097 24 F CA 1.575 59.620 58.000 0.075 0.000 1.264 24 F CB -1.518 37.509 39.000 0.045 0.000 1.001 24 F HN 0.487 nan 8.300 nan 0.000 0.479 25 H N -1.110 118.065 119.070 0.176 0.000 2.387 25 H HA -0.123 4.435 4.556 0.003 0.000 0.299 25 H C 1.831 177.162 175.328 0.005 0.000 1.090 25 H CA 1.283 57.374 56.048 0.072 0.000 1.332 25 H CB 0.050 29.834 29.762 0.037 0.000 1.386 25 H HN 0.316 nan 8.280 nan 0.000 0.516 26 E N -0.788 119.457 120.200 0.075 0.000 2.190 26 E HA -0.036 4.315 4.350 0.003 0.000 0.191 26 E C 1.426 177.841 176.600 -0.307 0.000 0.978 26 E CA 0.448 56.747 56.400 -0.169 0.000 0.839 26 E CB 0.469 29.982 29.700 -0.312 0.000 0.787 26 E HN 0.540 nan 8.360 nan 0.000 0.473 27 H N -1.253 117.872 119.070 0.092 0.000 2.885 27 H HA 0.321 4.879 4.556 0.003 0.000 0.260 27 H C 0.826 176.214 175.328 0.099 0.000 0.985 27 H CA 0.825 56.920 56.048 0.078 0.000 1.210 27 H CB 1.313 31.112 29.762 0.062 0.000 1.466 27 H HN 0.177 nan 8.280 nan 0.000 0.493 28 G N 0.366 109.311 108.800 0.242 0.000 2.663 28 G HA2 -0.229 3.733 3.960 0.003 0.000 0.686 28 G HA3 -0.229 3.733 3.960 0.003 0.000 0.686 28 G C 0.733 175.787 174.900 0.257 0.000 1.288 28 G CA -0.183 45.029 45.100 0.187 0.000 0.836 28 G HN 0.057 nan 8.290 nan 0.000 0.584 29 V N 1.154 121.135 119.914 0.112 0.000 2.323 29 V HA 0.021 4.143 4.120 0.003 0.000 0.244 29 V C 3.358 179.529 176.094 0.128 0.000 1.041 29 V CA 3.239 65.561 62.300 0.036 0.000 1.025 29 V CB -1.186 30.461 31.823 -0.294 0.000 0.656 29 V HN 1.769 nan 8.190 nan 0.000 0.451 30 A N 0.140 123.001 122.820 0.069 0.000 1.917 30 A HA -0.256 4.066 4.320 0.003 0.000 0.219 30 A C 2.329 179.960 177.584 0.078 0.000 1.182 30 A CA 2.082 54.155 52.037 0.061 0.000 0.633 30 A CB -0.464 18.559 19.000 0.038 0.000 0.819 30 A HN 0.528 nan 8.150 nan 0.000 0.448 31 R N -1.047 119.511 120.500 0.097 0.000 2.276 31 R HA 0.076 4.418 4.340 0.003 0.000 0.196 31 R C -0.112 176.206 176.300 0.030 0.000 0.961 31 R CA 0.323 56.460 56.100 0.062 0.000 1.024 31 R CB -0.021 30.325 30.300 0.076 0.000 0.940 31 R HN 0.340 nan 8.270 nan 0.000 0.480 32 T N 1.485 116.103 114.554 0.106 0.000 2.884 32 T HA 0.126 4.478 4.350 0.003 0.000 0.298 32 T C 0.432 175.142 174.700 0.016 0.000 0.998 32 T CA 0.021 62.148 62.100 0.046 0.000 1.124 32 T CB 1.366 70.310 68.868 0.126 0.000 0.931 32 T HN 0.230 nan 8.240 nan 0.000 0.531 33 T N 0.722 115.241 114.554 -0.059 0.000 2.940 33 T HA 0.530 4.882 4.350 0.003 0.000 0.288 33 T C 1.518 176.171 174.700 -0.078 0.000 1.045 33 T CA -1.107 60.967 62.100 -0.043 0.000 1.018 33 T CB 0.873 69.713 68.868 -0.047 0.000 1.151 33 T HN 0.337 nan 8.240 nan 0.000 0.529 34 L N 0.012 121.189 121.223 -0.076 0.000 2.083 34 L HA -0.062 4.280 4.340 0.003 0.000 0.209 34 L C 2.726 179.524 176.870 -0.121 0.000 1.083 34 L CA 1.483 56.243 54.840 -0.132 0.000 0.752 34 L CB -0.721 41.203 42.059 -0.224 0.000 0.899 34 L HN 0.733 nan 8.230 nan 0.000 0.433 35 E N -0.089 120.061 120.200 -0.084 0.000 2.085 35 E HA -0.266 4.086 4.350 0.003 0.000 0.194 35 E C 2.112 178.677 176.600 -0.059 0.000 0.994 35 E CA 1.407 57.773 56.400 -0.057 0.000 0.801 35 E CB -0.222 29.457 29.700 -0.034 0.000 0.743 35 E HN 0.367 nan 8.360 nan 0.000 0.453 36 M N 0.041 119.593 119.600 -0.081 0.000 2.099 36 M HA -0.149 4.333 4.480 0.003 0.000 0.262 36 M C 1.968 178.214 176.300 -0.089 0.000 1.067 36 M CA 1.565 56.810 55.300 -0.092 0.000 1.124 36 M CB -0.065 32.453 32.600 -0.136 0.000 1.353 36 M HN 0.106 nan 8.290 nan 0.000 0.410 37 I N 0.282 120.779 120.570 -0.122 0.000 2.163 37 I HA -0.232 3.940 4.170 0.003 0.000 0.243 37 I C 2.590 178.679 176.117 -0.048 0.000 1.085 37 I CA 1.515 62.736 61.300 -0.130 0.000 1.347 37 I CB -1.143 36.745 38.000 -0.187 0.000 1.044 37 I HN 0.487 nan 8.210 nan 0.000 0.408 38 G N 0.446 109.230 108.800 -0.027 0.000 2.446 38 G HA2 -0.269 3.693 3.960 0.003 0.000 0.217 38 G HA3 -0.269 3.693 3.960 0.003 0.000 0.217 38 G C 1.863 176.803 174.900 0.066 0.000 1.168 38 G CA 0.911 46.039 45.100 0.047 0.000 0.771 38 G HN 0.504 nan 8.290 nan 0.000 0.551 39 A N 0.743 123.571 122.820 0.013 0.000 1.902 39 A HA -0.053 4.268 4.320 0.003 0.000 0.217 39 A C 2.345 179.923 177.584 -0.009 0.000 1.181 39 A CA 2.238 54.273 52.037 -0.003 0.000 0.623 39 A CB -0.452 18.536 19.000 -0.019 0.000 0.818 39 A HN 0.324 nan 8.150 nan 0.000 0.443 40 R N 0.299 120.792 120.500 -0.013 0.000 2.091 40 R HA -0.074 4.268 4.340 0.003 0.000 0.238 40 R C 1.941 178.242 176.300 0.001 0.000 1.136 40 R CA 1.993 58.084 56.100 -0.015 0.000 0.959 40 R CB -0.825 29.455 30.300 -0.033 0.000 0.856 40 R HN 0.403 nan 8.270 nan 0.000 0.437 41 A N -1.456 121.391 122.820 0.045 0.000 2.167 41 A HA 0.275 4.597 4.320 0.003 0.000 0.214 41 A C 1.394 179.019 177.584 0.067 0.000 1.151 41 A CA 0.864 52.971 52.037 0.117 0.000 0.735 41 A CB -0.389 18.747 19.000 0.227 0.000 0.802 41 A HN 0.611 nan 8.150 nan 0.000 0.467 42 G N -3.147 105.620 108.800 -0.055 0.000 2.134 42 G HA2 -0.227 3.735 3.960 0.003 0.000 0.209 42 G HA3 -0.227 3.735 3.960 0.003 0.000 0.209 42 G C -0.019 174.568 174.900 -0.523 0.000 0.993 42 G CA 0.397 45.321 45.100 -0.295 0.000 0.669 42 G HN 0.485 nan 8.290 nan 0.000 0.519 43 Y N -0.469 119.823 120.300 -0.013 0.000 3.323 43 Y HA 0.794 5.345 4.550 0.003 0.000 0.285 43 Y C 1.038 176.927 175.900 -0.018 0.000 1.897 43 Y CA 0.042 58.133 58.100 -0.015 0.000 0.959 43 Y CB 0.440 38.897 38.460 -0.005 0.000 1.453 43 Y HN 0.459 nan 8.280 nan 0.000 0.602 44 T N -2.677 111.995 114.554 0.197 0.000 2.773 44 T HA 0.341 4.692 4.350 0.003 0.000 0.278 44 T C 0.712 175.446 174.700 0.056 0.000 1.011 44 T CA -0.794 61.359 62.100 0.088 0.000 1.014 44 T CB 1.764 70.671 68.868 0.065 0.000 1.293 44 T HN 0.558 nan 8.240 nan 0.000 0.554 45 R N -0.223 120.282 120.500 0.008 0.000 2.139 45 R HA -0.069 4.273 4.340 0.003 0.000 0.243 45 R C 2.360 178.616 176.300 -0.073 0.000 1.145 45 R CA 2.036 58.081 56.100 -0.092 0.000 0.976 45 R CB -1.196 29.058 30.300 -0.077 0.000 0.866 45 R HN 0.860 nan 8.270 nan 0.000 0.449 46 G N -0.327 108.530 108.800 0.095 0.000 2.432 46 G HA2 -0.267 3.695 3.960 0.003 0.000 0.219 46 G HA3 -0.267 3.695 3.960 0.003 0.000 0.219 46 G C 1.433 176.418 174.900 0.141 0.000 1.135 46 G CA 0.707 45.932 45.100 0.207 0.000 0.767 46 G HN 0.473 nan 8.290 nan 0.000 0.550 47 A N 0.035 122.885 122.820 0.050 0.000 2.015 47 A HA 0.153 4.475 4.320 0.003 0.000 0.219 47 A C 2.530 180.209 177.584 0.158 0.000 1.163 47 A CA 1.640 53.678 52.037 0.002 0.000 0.646 47 A CB -0.289 18.619 19.000 -0.153 0.000 0.806 47 A HN 0.255 nan 8.150 nan 0.000 0.448 48 V N -1.740 118.235 119.914 0.102 0.000 2.407 48 V HA -0.189 3.933 4.120 0.003 0.000 0.245 48 V C 2.260 178.495 176.094 0.235 0.000 1.041 48 V CA 1.414 63.809 62.300 0.158 0.000 1.040 48 V CB -1.091 30.715 31.823 -0.029 0.000 0.671 48 V HN 0.602 nan 8.190 nan 0.000 0.455 49 Y N -1.052 119.366 120.300 0.197 0.000 2.333 49 Y HA -0.201 4.350 4.550 0.003 0.000 0.290 49 Y C 2.278 178.255 175.900 0.129 0.000 1.144 49 Y CA 0.741 58.936 58.100 0.158 0.000 1.228 49 Y CB -0.577 37.960 38.460 0.128 0.000 0.985 49 Y HN 0.330 nan 8.280 nan 0.000 0.542 50 W N -0.129 121.180 121.300 0.016 0.000 2.421 50 W HA -0.225 4.437 4.660 0.003 0.000 0.270 50 W C 1.025 177.235 176.519 -0.515 0.000 1.233 50 W CA 1.831 59.020 57.345 -0.260 0.000 1.226 50 W CB 0.077 29.313 29.460 -0.373 0.000 1.121 50 W HN 0.291 nan 8.180 nan 0.000 0.579 51 H N -2.920 116.077 119.070 -0.122 0.000 3.091 51 H HA 0.141 4.699 4.556 0.003 0.000 0.249 51 H C -0.614 174.217 175.328 -0.827 0.000 0.985 51 H CA 0.460 56.157 56.048 -0.585 0.000 1.177 51 H CB 0.208 29.477 29.762 -0.821 0.000 1.456 51 H HN -0.157 nan 8.280 nan 0.000 0.467 52 F N 0.872 120.931 119.950 0.182 0.000 2.565 52 F HA 0.303 4.832 4.527 0.003 0.000 0.313 52 F C 1.321 177.231 175.800 0.183 0.000 1.091 52 F CA -0.945 57.140 58.000 0.142 0.000 0.915 52 F CB 2.351 41.423 39.000 0.121 0.000 1.208 52 F HN -0.281 nan 8.300 nan 0.000 0.453 53 K N 1.113 121.704 120.400 0.318 0.000 2.148 53 K HA -0.073 4.249 4.320 0.003 0.000 0.204 53 K C -0.227 176.565 176.600 0.320 0.000 1.050 53 K CA 1.467 57.905 56.287 0.252 0.000 0.942 53 K CB 0.080 32.671 32.500 0.152 0.000 0.724 53 K HN 0.899 nan 8.250 nan 0.000 0.446 54 N N -2.268 116.600 118.700 0.281 0.000 3.339 54 N HA -0.011 4.731 4.740 0.003 0.000 0.275 54 N C -0.345 175.253 175.510 0.145 0.000 1.514 54 N CA -0.847 52.337 53.050 0.222 0.000 0.879 54 N CB 0.656 39.244 38.487 0.167 0.000 1.557 54 N HN -0.207 nan 8.380 nan 0.000 0.524 55 K N -0.185 120.278 120.400 0.105 0.000 2.097 55 K HA 0.040 4.362 4.320 0.003 0.000 0.205 55 K C 1.113 177.754 176.600 0.068 0.000 1.050 55 K CA 1.573 57.917 56.287 0.095 0.000 0.938 55 K CB -0.286 32.286 32.500 0.120 0.000 0.718 55 K HN 0.478 nan 8.250 nan 0.000 0.442 56 S N 1.184 116.912 115.700 0.046 0.000 2.370 56 S HA -0.162 4.310 4.470 0.003 0.000 0.226 56 S C 1.561 176.159 174.600 -0.003 0.000 1.033 56 S CA 1.487 59.691 58.200 0.007 0.000 1.011 56 S CB -0.201 63.007 63.200 0.014 0.000 0.852 56 S HN 0.412 nan 8.310 nan 0.000 0.457 57 E N 0.294 120.517 120.200 0.039 0.000 2.106 57 E HA -0.093 4.259 4.350 0.003 0.000 0.192 57 E C 2.117 178.623 176.600 -0.157 0.000 0.984 57 E CA 1.018 57.456 56.400 0.063 0.000 0.806 57 E CB -0.150 29.701 29.700 0.251 0.000 0.750 57 E HN 0.306 nan 8.360 nan 0.000 0.458 58 V N 1.519 121.246 119.914 -0.311 0.000 2.307 58 V HA -0.242 3.880 4.120 0.003 0.000 0.245 58 V C 2.335 178.278 176.094 -0.251 0.000 1.045 58 V CA 1.381 63.283 62.300 -0.664 0.000 1.024 58 V CB -0.434 31.168 31.823 -0.368 0.000 0.651 58 V HN 0.230 nan 8.190 nan 0.000 0.449 59 L N 1.092 122.286 121.223 -0.047 0.000 2.046 59 L HA -0.093 4.248 4.340 0.003 0.000 0.208 59 L C 2.411 179.223 176.870 -0.097 0.000 1.077 59 L CA 2.395 57.182 54.840 -0.088 0.000 0.747 59 L CB -1.040 40.854 42.059 -0.276 0.000 0.896 59 L HN 0.226 nan 8.230 nan 0.000 0.432 60 A N -0.632 122.137 122.820 -0.086 0.000 1.933 60 A HA -0.041 4.280 4.320 0.003 0.000 0.218 60 A C 2.432 180.005 177.584 -0.017 0.000 1.175 60 A CA 1.645 53.652 52.037 -0.049 0.000 0.628 60 A CB -1.042 17.946 19.000 -0.019 0.000 0.814 60 A HN 0.574 nan 8.150 nan 0.000 0.444 61 A N -0.141 122.654 122.820 -0.041 0.000 1.930 61 A HA -0.006 4.316 4.320 0.003 0.000 0.217 61 A C 2.084 179.680 177.584 0.020 0.000 1.175 61 A CA 1.323 53.373 52.037 0.022 0.000 0.627 61 A CB -0.531 18.485 19.000 0.025 0.000 0.815 61 A HN 0.481 nan 8.150 nan 0.000 0.443 62 I N -0.485 120.077 120.570 -0.014 0.000 2.226 62 I HA -0.214 3.958 4.170 0.003 0.000 0.245 62 I C 2.302 178.452 176.117 0.056 0.000 1.100 62 I CA 1.124 62.446 61.300 0.037 0.000 1.374 62 I CB -0.216 37.836 38.000 0.087 0.000 1.057 62 I HN 0.155 nan 8.210 nan 0.000 0.413 63 V N 0.403 120.334 119.914 0.029 0.000 2.379 63 V HA -0.260 3.862 4.120 0.003 0.000 0.245 63 V C 2.422 178.572 176.094 0.093 0.000 1.044 63 V CA 1.823 64.145 62.300 0.037 0.000 1.036 63 V CB -0.549 31.256 31.823 -0.031 0.000 0.664 63 V HN 0.449 nan 8.190 nan 0.000 0.453 64 E N 0.138 120.390 120.200 0.088 0.000 2.153 64 E HA -0.262 4.089 4.350 0.003 0.000 0.194 64 E C 2.418 179.114 176.600 0.160 0.000 0.988 64 E CA 1.129 57.619 56.400 0.150 0.000 0.811 64 E CB -0.036 29.734 29.700 0.116 0.000 0.746 64 E HN 0.449 nan 8.360 nan 0.000 0.466 65 R N -0.275 120.296 120.500 0.118 0.000 2.115 65 R HA -0.095 4.246 4.340 0.003 0.000 0.230 65 R C 2.035 178.397 176.300 0.105 0.000 1.111 65 R CA 1.168 57.328 56.100 0.100 0.000 0.976 65 R CB 0.197 30.547 30.300 0.082 0.000 0.870 65 R HN 0.083 nan 8.270 nan 0.000 0.445 66 V N -0.998 118.991 119.914 0.125 0.000 2.575 66 V HA -0.099 4.023 4.120 0.003 0.000 0.242 66 V C 1.976 178.168 176.094 0.163 0.000 1.045 66 V CA 1.722 64.096 62.300 0.122 0.000 1.065 66 V CB -0.289 31.601 31.823 0.112 0.000 0.717 66 V HN 0.456 nan 8.190 nan 0.000 0.467 67 H N 0.361 119.492 119.070 0.101 0.000 2.389 67 H HA -0.096 4.462 4.556 0.003 0.000 0.299 67 H C 2.058 177.492 175.328 0.177 0.000 1.081 67 H CA 2.046 58.184 56.048 0.151 0.000 1.345 67 H CB -0.025 29.815 29.762 0.131 0.000 1.393 67 H HN 0.323 nan 8.280 nan 0.000 0.520 68 L N 0.344 121.597 121.223 0.049 0.000 2.141 68 L HA 0.043 4.385 4.340 0.003 0.000 0.209 68 L C -0.826 176.020 176.870 -0.039 0.000 1.094 68 L CA 0.797 55.614 54.840 -0.039 0.000 0.763 68 L CB -0.564 41.538 42.059 0.071 0.000 0.908 68 L HN 0.287 nan 8.230 nan 0.000 0.437 69 P HA -0.216 nan 4.420 nan 0.000 0.216 69 P C 1.466 178.786 177.300 0.033 0.000 1.153 69 P CA 1.341 64.457 63.100 0.026 0.000 0.848 69 P CB -0.205 31.528 31.700 0.055 0.000 0.787 70 F N -0.167 119.725 119.950 -0.097 0.000 2.161 70 F HA -0.198 4.330 4.527 0.002 0.000 0.300 70 F C 1.940 177.660 175.800 -0.134 0.000 1.089 70 F CA 1.601 59.538 58.000 -0.105 0.000 1.282 70 F CB -0.701 38.242 39.000 -0.095 0.000 1.010 70 F HN -0.217 nan 8.300 nan 0.000 0.485 71 M N 0.052 119.455 119.600 -0.329 0.000 2.132 71 M HA -0.179 4.303 4.480 0.003 0.000 0.263 71 M C 2.146 178.278 176.300 -0.280 0.000 1.065 71 M CA 1.466 56.526 55.300 -0.400 0.000 1.122 71 M CB -1.527 30.879 32.600 -0.322 0.000 1.365 71 M HN 0.277 nan 8.290 nan 0.000 0.411 72 Q N -0.154 119.539 119.800 -0.178 0.000 2.096 72 Q HA -0.180 4.162 4.340 0.003 0.000 0.204 72 Q C 2.019 177.935 176.000 -0.140 0.000 0.982 72 Q CA 1.127 56.857 55.803 -0.123 0.000 0.850 72 Q CB -0.080 28.616 28.738 -0.071 0.000 0.901 72 Q HN 0.462 nan 8.270 nan 0.000 0.422 73 E N 0.740 120.841 120.200 -0.165 0.000 2.028 73 E HA -0.140 4.212 4.350 0.003 0.000 0.191 73 E C 2.140 178.614 176.600 -0.210 0.000 0.988 73 E CA 0.815 57.123 56.400 -0.153 0.000 0.799 73 E CB -0.235 29.402 29.700 -0.105 0.000 0.755 73 E HN 0.381 nan 8.360 nan 0.000 0.447 74 L N 0.878 121.882 121.223 -0.365 0.000 2.079 74 L HA -0.230 4.112 4.340 0.003 0.000 0.210 74 L C 2.594 179.340 176.870 -0.207 0.000 1.081 74 L CA 1.311 55.946 54.840 -0.343 0.000 0.752 74 L CB -0.368 41.375 42.059 -0.527 0.000 0.896 74 L HN 0.131 nan 8.230 nan 0.000 0.433 75 E N 0.770 120.859 120.200 -0.185 0.000 2.085 75 E HA -0.237 4.115 4.350 0.003 0.000 0.194 75 E C 2.180 178.726 176.600 -0.090 0.000 0.994 75 E CA 1.470 57.799 56.400 -0.120 0.000 0.801 75 E CB -0.016 29.624 29.700 -0.101 0.000 0.743 75 E HN 0.266 nan 8.360 nan 0.000 0.453 76 R N -0.488 119.957 120.500 -0.091 0.000 2.152 76 R HA -0.086 4.256 4.340 0.003 0.000 0.232 76 R C 2.449 178.714 176.300 -0.058 0.000 1.117 76 R CA 1.628 57.689 56.100 -0.066 0.000 0.981 76 R CB -0.643 29.619 30.300 -0.063 0.000 0.870 76 R HN 0.415 nan 8.270 nan 0.000 0.451 77 T N -1.615 112.898 114.554 -0.069 0.000 2.929 77 T HA -0.099 4.253 4.350 0.003 0.000 0.271 77 T C 1.697 176.373 174.700 -0.039 0.000 1.085 77 T CA 1.335 63.403 62.100 -0.053 0.000 1.125 77 T CB -0.123 68.706 68.868 -0.064 0.000 0.874 77 T HN 0.248 nan 8.240 nan 0.000 0.494 78 S N 0.077 115.752 115.700 -0.043 0.000 2.557 78 S HA 0.218 4.689 4.470 0.003 0.000 0.223 78 S C 0.749 175.334 174.600 -0.025 0.000 0.969 78 S CA -0.324 57.857 58.200 -0.032 0.000 0.927 78 S CB -0.378 62.800 63.200 -0.036 0.000 0.806 78 S HN 0.505 nan 8.310 nan 0.000 0.489 79 T N 1.651 116.189 114.554 -0.027 0.000 2.932 79 T HA 0.078 4.430 4.350 0.003 0.000 0.312 79 T C 0.498 175.188 174.700 -0.016 0.000 1.071 79 T CA 0.155 62.241 62.100 -0.023 0.000 1.128 79 T CB 0.219 69.073 68.868 -0.025 0.000 0.984 79 T HN 0.163 nan 8.240 nan 0.000 0.549 80 D N 2.068 122.460 120.400 -0.014 0.000 2.371 80 D HA 0.002 4.644 4.640 0.003 0.000 0.221 80 D C 1.624 177.918 176.300 -0.010 0.000 0.986 80 D CA 0.697 54.691 54.000 -0.011 0.000 0.899 80 D CB 0.236 41.031 40.800 -0.010 0.000 0.902 80 D HN 0.459 nan 8.370 nan 0.000 0.530 81 Q N -0.241 119.551 119.800 -0.013 0.000 2.319 81 Q HA 0.226 4.567 4.340 0.003 0.000 0.202 81 Q C 0.130 176.121 176.000 -0.014 0.000 0.896 81 Q CA 0.201 55.996 55.803 -0.013 0.000 0.942 81 Q CB 1.134 29.863 28.738 -0.014 0.000 1.083 81 Q HN 0.238 nan 8.270 nan 0.000 0.510 82 R N -0.342 120.150 120.500 -0.014 0.000 2.740 82 R HA 0.302 4.644 4.340 0.003 0.000 0.273 82 R C -0.741 175.553 176.300 -0.010 0.000 0.998 82 R CA -0.538 55.553 56.100 -0.015 0.000 0.900 82 R CB 1.210 31.499 30.300 -0.018 0.000 1.223 82 R HN -0.147 nan 8.270 nan 0.000 0.466 83 D N 0.681 121.074 120.400 -0.012 0.000 2.538 83 D HA 0.046 4.688 4.640 0.003 0.000 0.231 83 D C -0.157 176.146 176.300 0.006 0.000 1.229 83 D CA 0.363 54.362 54.000 -0.003 0.000 0.828 83 D CB 1.050 41.846 40.800 -0.006 0.000 1.035 83 D HN 0.578 nan 8.370 nan 0.000 0.495 84 T N -1.732 112.826 114.554 0.006 0.000 3.514 84 T HA 0.240 4.592 4.350 0.003 0.000 0.259 84 T C -1.956 172.793 174.700 0.081 0.000 1.466 84 T CA -1.378 60.747 62.100 0.042 0.000 1.562 84 T CB 1.741 70.571 68.868 -0.063 0.000 0.924 84 T HN -0.200 nan 8.240 nan 0.000 0.678 85 P HA -0.059 nan 4.420 nan 0.000 0.217 85 P C 1.650 178.968 177.300 0.031 0.000 1.150 85 P CA 0.506 63.626 63.100 0.033 0.000 0.832 85 P CB 0.102 31.814 31.700 0.019 0.000 0.787 86 V N 0.604 120.552 119.914 0.056 0.000 2.307 86 V HA -0.228 3.894 4.120 0.003 0.000 0.245 86 V C 2.707 178.755 176.094 -0.076 0.000 1.045 86 V CA 1.762 64.045 62.300 -0.028 0.000 1.024 86 V CB -1.622 30.186 31.823 -0.025 0.000 0.651 86 V HN 0.227 nan 8.190 nan 0.000 0.449 87 H N -0.187 118.858 119.070 -0.043 0.000 2.387 87 H HA -0.143 4.415 4.556 0.003 0.000 0.299 87 H C 2.168 177.470 175.328 -0.044 0.000 1.090 87 H CA 1.699 57.726 56.048 -0.035 0.000 1.332 87 H CB 0.010 29.785 29.762 0.022 0.000 1.386 87 H HN 0.456 nan 8.280 nan 0.000 0.516 88 D N 0.760 121.217 120.400 0.095 0.000 2.117 88 D HA -0.109 4.533 4.640 0.003 0.000 0.198 88 D C 2.285 178.576 176.300 -0.015 0.000 0.982 88 D CA 0.292 54.309 54.000 0.029 0.000 0.828 88 D CB -0.383 40.422 40.800 0.008 0.000 0.967 88 D HN 0.144 nan 8.370 nan 0.000 0.464 89 L N 1.071 122.270 121.223 -0.040 0.000 2.042 89 L HA -0.114 4.227 4.340 0.003 0.000 0.210 89 L C 2.082 178.899 176.870 -0.089 0.000 1.076 89 L CA 1.690 56.488 54.840 -0.071 0.000 0.749 89 L CB -0.284 41.727 42.059 -0.080 0.000 0.893 89 L HN -0.118 nan 8.230 nan 0.000 0.432 90 R N -0.811 119.614 120.500 -0.124 0.000 2.081 90 R HA -0.108 4.234 4.340 0.003 0.000 0.235 90 R C 2.228 178.492 176.300 -0.061 0.000 1.131 90 R CA 1.242 57.258 56.100 -0.139 0.000 0.960 90 R CB -0.595 29.574 30.300 -0.218 0.000 0.856 90 R HN 0.532 nan 8.270 nan 0.000 0.436 91 A N 0.617 123.440 122.820 0.004 0.000 1.877 91 A HA -0.119 4.202 4.320 0.003 0.000 0.216 91 A C 2.349 179.996 177.584 0.104 0.000 1.186 91 A CA 1.412 53.512 52.037 0.106 0.000 0.620 91 A CB -0.559 18.493 19.000 0.087 0.000 0.822 91 A HN 0.113 nan 8.150 nan 0.000 0.443 92 V N 0.020 119.941 119.914 0.012 0.000 2.295 92 V HA -0.288 3.834 4.120 0.003 0.000 0.246 92 V C 2.728 178.800 176.094 -0.036 0.000 1.049 92 V CA 2.072 64.374 62.300 0.004 0.000 1.024 92 V CB -0.665 31.135 31.823 -0.038 0.000 0.648 92 V HN 0.499 nan 8.190 nan 0.000 0.447 93 M N -0.819 118.693 119.600 -0.147 0.000 2.099 93 M HA -0.087 4.395 4.480 0.003 0.000 0.262 93 M C 2.228 177.960 176.300 -0.946 0.000 1.067 93 M CA 1.916 56.939 55.300 -0.462 0.000 1.124 93 M CB -1.013 31.358 32.600 -0.381 0.000 1.353 93 M HN 0.270 nan 8.290 nan 0.000 0.410 94 I N -0.754 119.512 120.570 -0.506 0.000 2.179 94 I HA -0.326 3.845 4.170 0.003 0.000 0.242 94 I C 2.530 178.456 176.117 -0.319 0.000 1.088 94 I CA 1.174 62.259 61.300 -0.358 0.000 1.357 94 I CB -0.665 37.238 38.000 -0.162 0.000 1.051 94 I HN 0.351 nan 8.210 nan 0.000 0.409 95 H N 0.087 119.072 119.070 -0.142 0.000 2.457 95 H HA -0.068 4.490 4.556 0.003 0.000 0.294 95 H C 2.541 177.818 175.328 -0.085 0.000 1.064 95 H CA 1.367 57.371 56.048 -0.072 0.000 1.330 95 H CB 0.042 29.780 29.762 -0.040 0.000 1.395 95 H HN 0.306 nan 8.280 nan 0.000 0.541 96 S N 0.710 116.356 115.700 -0.090 0.000 2.355 96 S HA -0.109 4.363 4.470 0.003 0.000 0.222 96 S C 1.886 176.438 174.600 -0.081 0.000 1.031 96 S CA 0.882 59.005 58.200 -0.129 0.000 0.993 96 S CB -0.340 62.715 63.200 -0.241 0.000 0.859 96 S HN 0.210 nan 8.310 nan 0.000 0.453 97 F N 1.751 121.665 119.950 -0.060 0.000 2.120 97 F HA -0.077 4.452 4.527 0.003 0.000 0.300 97 F C 2.093 177.855 175.800 -0.062 0.000 1.095 97 F CA 0.120 58.074 58.000 -0.077 0.000 1.249 97 F CB -1.254 37.702 39.000 -0.073 0.000 0.995 97 F HN 0.165 nan 8.300 nan 0.000 0.480 98 I N -0.220 120.419 120.570 0.116 0.000 2.179 98 I HA -0.267 3.905 4.170 0.003 0.000 0.242 98 I C 2.513 178.660 176.117 0.049 0.000 1.088 98 I CA 1.586 62.919 61.300 0.055 0.000 1.357 98 I CB -0.533 37.468 38.000 0.002 0.000 1.051 98 I HN 0.150 nan 8.210 nan 0.000 0.409 99 E N 1.246 121.475 120.200 0.048 0.000 2.085 99 E HA -0.232 4.120 4.350 0.003 0.000 0.194 99 E C 2.340 178.955 176.600 0.026 0.000 0.994 99 E CA 1.268 57.692 56.400 0.039 0.000 0.801 99 E CB -0.026 29.697 29.700 0.038 0.000 0.743 99 E HN 0.431 nan 8.360 nan 0.000 0.453 100 L N 0.081 121.317 121.223 0.023 0.000 2.093 100 L HA -0.149 4.193 4.340 0.003 0.000 0.208 100 L C 2.736 179.608 176.870 0.004 0.000 1.085 100 L CA 1.074 55.918 54.840 0.006 0.000 0.755 100 L CB -0.389 41.672 42.059 0.004 0.000 0.904 100 L HN 0.156 nan 8.230 nan 0.000 0.435 101 S N -0.534 115.176 115.700 0.018 0.000 2.368 101 S HA -0.162 4.310 4.470 0.003 0.000 0.225 101 S C 1.805 176.406 174.600 0.003 0.000 1.030 101 S CA 1.363 59.566 58.200 0.004 0.000 0.999 101 S CB -0.020 63.186 63.200 0.011 0.000 0.844 101 S HN 0.394 nan 8.310 nan 0.000 0.459 102 E N 0.387 120.595 120.200 0.013 0.000 2.415 102 E HA 0.165 4.517 4.350 0.003 0.000 0.197 102 E C -0.126 176.482 176.600 0.014 0.000 1.007 102 E CA 0.094 56.502 56.400 0.013 0.000 0.890 102 E CB -0.044 29.669 29.700 0.021 0.000 0.891 102 E HN 0.427 nan 8.360 nan 0.000 0.496 103 D N 1.990 122.399 120.400 0.015 0.000 2.427 103 D HA 0.008 4.650 4.640 0.003 0.000 0.226 103 D C 1.090 177.398 176.300 0.012 0.000 1.076 103 D CA -0.070 53.941 54.000 0.019 0.000 0.849 103 D CB 1.082 41.898 40.800 0.026 0.000 1.052 103 D HN -0.137 nan 8.370 nan 0.000 0.515 104 E N 4.962 125.169 120.200 0.012 0.000 2.077 104 E HA -0.251 4.100 4.350 0.003 0.000 0.193 104 E C 1.732 178.336 176.600 0.007 0.000 0.989 104 E CA 0.650 57.050 56.400 -0.001 0.000 0.800 104 E CB -0.341 29.362 29.700 0.005 0.000 0.746 104 E HN 0.582 nan 8.360 nan 0.000 0.452 105 R N 0.969 121.508 120.500 0.064 0.000 2.080 105 R HA -0.127 4.215 4.340 0.003 0.000 0.236 105 R C 2.611 178.991 176.300 0.134 0.000 1.137 105 R CA 1.424 57.620 56.100 0.160 0.000 0.943 105 R CB -0.557 29.824 30.300 0.135 0.000 0.846 105 R HN 0.212 nan 8.270 nan 0.000 0.431 106 L N 1.175 122.440 121.223 0.071 0.000 2.012 106 L HA -0.164 4.178 4.340 0.003 0.000 0.210 106 L C 3.008 179.882 176.870 0.006 0.000 1.073 106 L CA 1.979 56.848 54.840 0.048 0.000 0.748 106 L CB -0.388 41.689 42.059 0.030 0.000 0.891 106 L HN 0.244 nan 8.230 nan 0.000 0.431 107 R N -0.611 119.874 120.500 -0.026 0.000 2.073 107 R HA -0.228 4.114 4.340 0.003 0.000 0.234 107 R C 2.320 178.544 176.300 -0.127 0.000 1.134 107 R CA 1.612 57.673 56.100 -0.066 0.000 0.952 107 R CB -0.125 30.136 30.300 -0.064 0.000 0.850 107 R HN 0.057 nan 8.270 nan 0.000 0.433 108 K N -0.197 120.066 120.400 -0.228 0.000 2.148 108 K HA -0.041 4.281 4.320 0.003 0.000 0.204 108 K C 1.675 178.073 176.600 -0.335 0.000 1.050 108 K CA 1.962 57.969 56.287 -0.466 0.000 0.942 108 K CB -0.356 31.546 32.500 -0.996 0.000 0.724 108 K HN 0.123 nan 8.250 nan 0.000 0.446 109 T N 0.968 115.484 114.554 -0.063 0.000 2.857 109 T HA -0.084 4.268 4.350 0.003 0.000 0.266 109 T C 1.593 176.309 174.700 0.025 0.000 1.048 109 T CA 1.337 63.516 62.100 0.131 0.000 1.139 109 T CB -0.184 68.822 68.868 0.229 0.000 0.874 109 T HN 0.339 nan 8.240 nan 0.000 0.455 110 M N 1.182 120.774 119.600 -0.013 0.000 2.106 110 M HA -0.179 4.303 4.480 0.003 0.000 0.259 110 M C 2.044 178.305 176.300 -0.065 0.000 1.068 110 M CA 1.855 57.133 55.300 -0.036 0.000 1.100 110 M CB -0.203 32.360 32.600 -0.062 0.000 1.351 110 M HN 0.238 nan 8.290 nan 0.000 0.404 111 E N 0.792 120.938 120.200 -0.090 0.000 2.072 111 E HA -0.196 4.156 4.350 0.003 0.000 0.191 111 E C 2.099 178.658 176.600 -0.069 0.000 0.985 111 E CA 1.807 58.148 56.400 -0.098 0.000 0.801 111 E CB -0.532 29.100 29.700 -0.113 0.000 0.750 111 E HN 0.827 nan 8.360 nan 0.000 0.452 112 I N -1.190 119.349 120.570 -0.053 0.000 2.286 112 I HA -0.261 3.911 4.170 0.003 0.000 0.248 112 I C 2.513 178.593 176.117 -0.062 0.000 1.115 112 I CA 1.319 62.590 61.300 -0.050 0.000 1.392 112 I CB -0.335 37.642 38.000 -0.039 0.000 1.065 112 I HN 0.087 nan 8.210 nan 0.000 0.418 113 M N 1.127 120.699 119.600 -0.047 0.000 2.086 113 M HA -0.146 4.336 4.480 0.003 0.000 0.261 113 M C 2.202 178.487 176.300 -0.026 0.000 1.067 113 M CA 2.011 57.286 55.300 -0.042 0.000 1.116 113 M CB -0.008 32.587 32.600 -0.009 0.000 1.348 113 M HN 0.319 nan 8.290 nan 0.000 0.407 114 L N -0.437 120.773 121.223 -0.022 0.000 2.162 114 L HA -0.070 4.272 4.340 0.003 0.000 0.205 114 L C 1.655 178.581 176.870 0.094 0.000 1.086 114 L CA 0.634 55.481 54.840 0.011 0.000 0.778 114 L CB -0.324 41.623 42.059 -0.187 0.000 0.928 114 L HN 0.342 nan 8.230 nan 0.000 0.446 115 R N -0.030 120.496 120.500 0.044 0.000 2.702 115 R HA 0.367 4.709 4.340 0.003 0.000 0.314 115 R C 0.491 176.811 176.300 0.033 0.000 1.152 115 R CA 0.219 56.375 56.100 0.093 0.000 1.097 115 R CB -0.952 29.388 30.300 0.067 0.000 1.343 115 R HN 0.075 nan 8.270 nan 0.000 0.575 127 E N 1.216 121.356 120.200 -0.101 0.000 2.204 127 E HA 0.035 4.387 4.350 0.003 0.000 0.195 127 E C 2.216 178.747 176.600 -0.116 0.000 0.990 127 E CA 1.217 57.560 56.400 -0.095 0.000 0.821 127 E CB -0.275 29.387 29.700 -0.063 0.000 0.750 127 E HN 0.599 nan 8.360 nan 0.000 0.477 128 M N 0.330 119.852 119.600 -0.129 0.000 2.132 128 M HA -0.167 4.315 4.480 0.003 0.000 0.263 128 M C 2.176 178.352 176.300 -0.207 0.000 1.065 128 M CA 1.441 56.652 55.300 -0.149 0.000 1.122 128 M CB -0.298 32.218 32.600 -0.140 0.000 1.365 128 M HN 0.110 nan 8.290 nan 0.000 0.411 129 Q N 0.287 119.929 119.800 -0.264 0.000 2.046 129 Q HA -0.172 4.169 4.340 0.003 0.000 0.200 129 Q C 2.079 177.742 176.000 -0.561 0.000 0.975 129 Q CA 1.250 56.773 55.803 -0.467 0.000 0.836 129 Q CB -0.239 28.143 28.738 -0.592 0.000 0.896 129 Q HN 0.611 nan 8.270 nan 0.000 0.428 130 Q N 0.531 120.109 119.800 -0.370 0.000 2.045 130 Q HA -0.203 4.139 4.340 0.003 0.000 0.206 130 Q C 2.228 178.177 176.000 -0.085 0.000 0.991 130 Q CA 1.524 57.196 55.803 -0.218 0.000 0.851 130 Q CB -0.343 28.322 28.738 -0.121 0.000 0.911 130 Q HN 0.387 nan 8.270 nan 0.000 0.418 131 A N 1.064 123.838 122.820 -0.078 0.000 1.908 131 A HA -0.151 4.171 4.320 0.003 0.000 0.218 131 A C 2.322 179.930 177.584 0.040 0.000 1.181 131 A CA 1.814 53.840 52.037 -0.018 0.000 0.627 131 A CB -1.297 17.684 19.000 -0.032 0.000 0.818 131 A HN 0.508 nan 8.150 nan 0.000 0.445 132 G N -1.222 107.577 108.800 -0.002 0.000 2.418 132 G HA2 -0.134 3.828 3.960 0.003 0.000 0.217 132 G HA3 -0.134 3.828 3.960 0.003 0.000 0.217 132 G C 1.329 176.487 174.900 0.430 0.000 1.158 132 G CA 1.064 46.250 45.100 0.143 0.000 0.771 132 G HN 0.354 nan 8.290 nan 0.000 0.545 133 F N 1.485 121.497 119.950 0.103 0.000 2.095 133 F HA -0.015 4.513 4.527 0.002 0.000 0.298 133 F C 2.870 178.639 175.800 -0.051 0.000 1.104 133 F CA 1.062 59.090 58.000 0.046 0.000 1.232 133 F CB -0.820 38.174 39.000 -0.010 0.000 0.987 133 F HN 0.090 nan 8.300 nan 0.000 0.475 134 R N 0.148 120.756 120.500 0.181 0.000 2.083 134 R HA -0.169 4.173 4.340 0.003 0.000 0.237 134 R C 1.827 178.171 176.300 0.072 0.000 1.137 134 R CA 1.608 57.753 56.100 0.076 0.000 0.951 134 R CB -0.767 29.566 30.300 0.054 0.000 0.851 134 R HN 0.216 nan 8.270 nan 0.000 0.434 135 D N 0.906 121.378 120.400 0.120 0.000 2.106 135 D HA -0.192 4.450 4.640 0.003 0.000 0.191 135 D C 1.901 178.250 176.300 0.081 0.000 0.997 135 D CA 1.870 55.937 54.000 0.112 0.000 0.834 135 D CB -0.413 40.504 40.800 0.195 0.000 0.956 135 D HN 0.291 nan 8.370 nan 0.000 0.448 136 A N 0.545 123.454 122.820 0.147 0.000 1.902 136 A HA -0.116 4.206 4.320 0.003 0.000 0.217 136 A C 2.470 180.079 177.584 0.040 0.000 1.181 136 A CA 0.940 53.047 52.037 0.117 0.000 0.623 136 A CB -0.805 18.378 19.000 0.305 0.000 0.818 136 A HN 0.207 nan 8.150 nan 0.000 0.443 137 L N -0.626 120.587 121.223 -0.015 0.000 2.046 137 L HA -0.217 4.125 4.340 0.003 0.000 0.208 137 L C 2.449 179.295 176.870 -0.039 0.000 1.077 137 L CA 1.803 56.604 54.840 -0.065 0.000 0.747 137 L CB -0.562 41.419 42.059 -0.130 0.000 0.896 137 L HN 0.484 nan 8.230 nan 0.000 0.432 138 D N 0.089 120.474 120.400 -0.025 0.000 2.104 138 D HA -0.214 4.428 4.640 0.003 0.000 0.194 138 D C 2.279 178.558 176.300 -0.035 0.000 0.994 138 D CA 1.599 55.584 54.000 -0.025 0.000 0.830 138 D CB 0.126 40.918 40.800 -0.013 0.000 0.959 138 D HN 0.082 nan 8.370 nan 0.000 0.452 139 R N -0.832 119.641 120.500 -0.044 0.000 2.075 139 R HA 0.022 4.364 4.340 0.003 0.000 0.232 139 R C 2.608 178.869 176.300 -0.066 0.000 1.126 139 R CA 1.233 57.292 56.100 -0.068 0.000 0.963 139 R CB -0.209 30.025 30.300 -0.111 0.000 0.858 139 R HN 0.306 nan 8.270 nan 0.000 0.435 140 M N 0.135 119.703 119.600 -0.053 0.000 2.086 140 M HA -0.197 4.285 4.480 0.003 0.000 0.261 140 M C 2.316 178.590 176.300 -0.044 0.000 1.067 140 M CA 1.627 56.902 55.300 -0.042 0.000 1.116 140 M CB -0.242 32.351 32.600 -0.012 0.000 1.348 140 M HN 0.185 nan 8.290 nan 0.000 0.407 141 E N 0.524 120.697 120.200 -0.044 0.000 2.118 141 E HA -0.221 4.131 4.350 0.003 0.000 0.195 141 E C 2.023 178.600 176.600 -0.038 0.000 0.992 141 E CA 1.289 57.661 56.400 -0.046 0.000 0.804 141 E CB 0.105 29.778 29.700 -0.045 0.000 0.741 141 E HN 0.422 nan 8.360 nan 0.000 0.458 142 R N -0.218 120.259 120.500 -0.037 0.000 2.092 142 R HA -0.058 4.284 4.340 0.003 0.000 0.231 142 R C 2.351 178.633 176.300 -0.030 0.000 1.119 142 R CA 1.036 57.116 56.100 -0.032 0.000 0.970 142 R CB -0.174 30.106 30.300 -0.033 0.000 0.864 142 R HN 0.166 nan 8.270 nan 0.000 0.440 143 A N 0.922 123.720 122.820 -0.036 0.000 1.898 143 A HA -0.101 4.221 4.320 0.003 0.000 0.216 143 A C 2.077 179.649 177.584 -0.020 0.000 1.181 143 A CA 1.061 53.079 52.037 -0.031 0.000 0.620 143 A CB -0.433 18.541 19.000 -0.042 0.000 0.819 143 A HN 0.178 nan 8.150 nan 0.000 0.442 144 L N -1.068 120.140 121.223 -0.025 0.000 2.201 144 L HA -0.123 4.219 4.340 0.003 0.000 0.212 144 L C 2.754 179.619 176.870 -0.009 0.000 1.105 144 L CA 0.998 55.828 54.840 -0.017 0.000 0.775 144 L CB -0.381 41.656 42.059 -0.037 0.000 0.913 144 L HN 0.329 nan 8.230 nan 0.000 0.440 145 R N -0.280 120.211 120.500 -0.014 0.000 2.090 145 R HA -0.136 4.206 4.340 0.003 0.000 0.228 145 R C 2.373 178.673 176.300 -0.001 0.000 1.110 145 R CA 0.988 57.083 56.100 -0.008 0.000 0.973 145 R CB -0.207 30.085 30.300 -0.013 0.000 0.869 145 R HN 0.181 nan 8.270 nan 0.000 0.440 146 R N 1.098 121.596 120.500 -0.002 0.000 2.075 146 R HA -0.060 4.282 4.340 0.003 0.000 0.232 146 R C 2.121 178.430 176.300 0.014 0.000 1.126 146 R CA 1.581 57.683 56.100 0.003 0.000 0.963 146 R CB -0.422 29.877 30.300 -0.001 0.000 0.858 146 R HN 0.189 nan 8.270 nan 0.000 0.435 147 A N 0.993 123.825 122.820 0.019 0.000 1.892 147 A HA -0.253 4.069 4.320 0.003 0.000 0.218 147 A C 2.253 179.859 177.584 0.038 0.000 1.188 147 A CA 1.860 53.919 52.037 0.036 0.000 0.631 147 A CB -0.732 18.292 19.000 0.040 0.000 0.822 147 A HN 0.465 nan 8.150 nan 0.000 0.447 148 R N -0.608 119.910 120.500 0.030 0.000 2.092 148 R HA -0.158 4.184 4.340 0.003 0.000 0.231 148 R C 1.280 177.595 176.300 0.025 0.000 1.119 148 R CA 1.751 57.869 56.100 0.030 0.000 0.970 148 R CB -0.351 29.963 30.300 0.024 0.000 0.864 148 R HN 0.440 nan 8.270 nan 0.000 0.440 149 D N 0.400 120.811 120.400 0.018 0.000 2.178 149 D HA -0.122 4.519 4.640 0.003 0.000 0.201 149 D C 1.248 177.559 176.300 0.018 0.000 0.980 149 D CA 0.763 54.772 54.000 0.015 0.000 0.842 149 D CB 0.076 40.882 40.800 0.010 0.000 0.948 149 D HN 0.173 nan 8.370 nan 0.000 0.472 150 L N -0.347 120.890 121.223 0.023 0.000 2.612 150 L HA 0.254 4.596 4.340 0.003 0.000 0.230 150 L C 1.453 178.343 176.870 0.034 0.000 1.140 150 L CA 0.384 55.240 54.840 0.027 0.000 0.896 150 L CB -0.672 41.405 42.059 0.030 0.000 1.065 150 L HN 0.143 nan 8.230 nan 0.000 0.447 151 G N -0.317 108.503 108.800 0.034 0.000 2.179 151 G HA2 -0.358 3.604 3.960 0.003 0.000 0.257 151 G HA3 -0.358 3.604 3.960 0.003 0.000 0.257 151 G C 0.973 175.902 174.900 0.049 0.000 1.010 151 G CA 0.678 45.800 45.100 0.037 0.000 0.736 151 G HN 0.475 nan 8.290 nan 0.000 0.513 152 Q N -1.030 118.806 119.800 0.059 0.000 2.392 152 Q HA 0.365 4.707 4.340 0.003 0.000 0.203 152 Q C 1.314 177.366 176.000 0.087 0.000 0.917 152 Q CA 0.145 55.996 55.803 0.079 0.000 0.939 152 Q CB 0.497 29.294 28.738 0.097 0.000 1.063 152 Q HN 0.603 nan 8.270 nan 0.000 0.516 153 L N 2.348 123.617 121.223 0.077 0.000 2.379 153 L HA 0.352 4.693 4.340 0.003 0.000 0.269 153 L C 0.586 177.504 176.870 0.080 0.000 1.084 153 L CA -0.797 54.099 54.840 0.093 0.000 0.802 153 L CB 0.761 42.875 42.059 0.091 0.000 1.175 153 L HN 0.189 nan 8.230 nan 0.000 0.448 154 R N 1.087 121.638 120.500 0.086 0.000 2.707 154 R HA 0.187 4.529 4.340 0.003 0.000 0.270 154 R C -0.169 176.165 176.300 0.056 0.000 1.083 154 R CA -0.690 55.444 56.100 0.057 0.000 1.182 154 R CB 0.628 30.948 30.300 0.034 0.000 1.084 154 R HN 0.572 nan 8.270 nan 0.000 0.528 155 E N -0.188 120.035 120.200 0.038 0.000 2.415 155 E HA 0.052 4.404 4.350 0.003 0.000 0.263 155 E C 0.516 177.142 176.600 0.043 0.000 0.995 155 E CA 1.221 57.642 56.400 0.036 0.000 0.915 155 E CB 0.230 29.945 29.700 0.024 0.000 0.951 155 E HN 0.830 nan 8.360 nan 0.000 0.449 156 G N 2.780 111.608 108.800 0.046 0.000 2.179 156 G HA2 -0.348 3.614 3.960 0.003 0.000 0.260 156 G HA3 -0.348 3.614 3.960 0.003 0.000 0.260 156 G C 0.315 175.262 174.900 0.079 0.000 0.977 156 G CA 0.127 45.258 45.100 0.052 0.000 0.641 156 G HN 0.850 nan 8.290 nan 0.000 0.533 157 A N 0.463 123.348 122.820 0.107 0.000 2.524 157 A HA 0.456 4.778 4.320 0.003 0.000 0.250 157 A C 0.339 177.980 177.584 0.095 0.000 1.078 157 A CA 0.759 52.902 52.037 0.177 0.000 0.761 157 A CB 0.309 19.452 19.000 0.238 0.000 1.012 157 A HN 0.410 nan 8.150 nan 0.000 0.500 158 D N 3.632 124.070 120.400 0.063 0.000 2.313 158 D HA 0.336 4.977 4.640 0.003 0.000 0.239 158 D C -1.800 174.452 176.300 -0.079 0.000 1.142 158 D CA -1.991 52.006 54.000 -0.005 0.000 0.847 158 D CB 1.452 42.250 40.800 -0.003 0.000 1.082 158 D HN 0.144 nan 8.370 nan 0.000 0.480 159 P HA -0.114 nan 4.420 nan 0.000 0.218 159 P C 1.187 178.419 177.300 -0.114 0.000 1.149 159 P CA 1.104 64.152 63.100 -0.087 0.000 0.817 159 P CB 0.343 32.017 31.700 -0.044 0.000 0.785 160 K N -0.128 120.220 120.400 -0.088 0.000 2.057 160 K HA -0.075 4.247 4.320 0.003 0.000 0.206 160 K C 1.951 178.486 176.600 -0.109 0.000 1.050 160 K CA 1.112 57.350 56.287 -0.081 0.000 0.935 160 K CB -0.449 32.021 32.500 -0.051 0.000 0.715 160 K HN 0.043 nan 8.250 nan 0.000 0.439 161 I N 0.925 121.414 120.570 -0.135 0.000 2.202 161 I HA -0.210 3.962 4.170 0.003 0.000 0.242 161 I C 2.485 178.409 176.117 -0.323 0.000 1.091 161 I CA 1.045 62.248 61.300 -0.163 0.000 1.368 161 I CB -0.387 37.549 38.000 -0.106 0.000 1.058 161 I HN 0.243 nan 8.210 nan 0.000 0.410 162 A N 0.903 123.380 122.820 -0.572 0.000 1.908 162 A HA -0.205 4.117 4.320 0.003 0.000 0.218 162 A C 2.532 179.925 177.584 -0.318 0.000 1.181 162 A CA 2.010 53.554 52.037 -0.821 0.000 0.627 162 A CB -0.810 17.705 19.000 -0.808 0.000 0.818 162 A HN 0.446 nan 8.150 nan 0.000 0.445 163 A N -0.545 122.159 122.820 -0.194 0.000 1.930 163 A HA -0.143 4.179 4.320 0.003 0.000 0.217 163 A C 2.253 179.809 177.584 -0.046 0.000 1.175 163 A CA 1.655 53.639 52.037 -0.088 0.000 0.627 163 A CB -0.477 18.480 19.000 -0.072 0.000 0.815 163 A HN 0.556 nan 8.150 nan 0.000 0.443 164 R N -1.163 119.295 120.500 -0.070 0.000 2.081 164 R HA -0.113 4.229 4.340 0.003 0.000 0.235 164 R C 2.012 178.322 176.300 0.017 0.000 1.131 164 R CA 1.730 57.812 56.100 -0.029 0.000 0.960 164 R CB -0.252 30.025 30.300 -0.038 0.000 0.856 164 R HN 0.399 nan 8.270 nan 0.000 0.436 165 M N 0.367 119.960 119.600 -0.012 0.000 2.132 165 M HA -0.141 4.341 4.480 0.003 0.000 0.263 165 M C 2.234 178.571 176.300 0.062 0.000 1.065 165 M CA 1.061 56.389 55.300 0.045 0.000 1.122 165 M CB -0.965 31.695 32.600 0.100 0.000 1.365 165 M HN 0.222 nan 8.290 nan 0.000 0.411 166 L N -0.150 121.102 121.223 0.049 0.000 2.056 166 L HA -0.178 4.164 4.340 0.003 0.000 0.207 166 L C 2.662 179.574 176.870 0.070 0.000 1.078 166 L CA 1.887 56.766 54.840 0.066 0.000 0.749 166 L CB -1.006 41.086 42.059 0.056 0.000 0.901 166 L HN 0.362 nan 8.230 nan 0.000 0.433 167 H N -0.558 118.495 119.070 -0.027 0.000 2.353 167 H HA -0.096 4.462 4.556 0.003 0.000 0.300 167 H C 1.929 177.207 175.328 -0.084 0.000 1.090 167 H CA 1.476 57.482 56.048 -0.070 0.000 1.327 167 H CB 0.310 29.999 29.762 -0.121 0.000 1.383 167 H HN 0.469 nan 8.280 nan 0.000 0.508 168 A N 0.319 123.164 122.820 0.042 0.000 1.877 168 A HA -0.175 4.147 4.320 0.003 0.000 0.216 168 A C 2.721 180.283 177.584 -0.037 0.000 1.186 168 A CA 2.536 54.574 52.037 0.001 0.000 0.620 168 A CB -1.152 17.872 19.000 0.041 0.000 0.822 168 A HN 0.672 nan 8.150 nan 0.000 0.443 169 T N -2.441 112.106 114.554 -0.012 0.000 2.777 169 T HA -0.103 4.249 4.350 0.003 0.000 0.266 169 T C 1.708 176.371 174.700 -0.060 0.000 1.040 169 T CA 1.584 63.672 62.100 -0.020 0.000 1.141 169 T CB -0.833 68.040 68.868 0.010 0.000 0.868 169 T HN 0.066 nan 8.240 nan 0.000 0.444 170 V N 1.601 121.473 119.914 -0.069 0.000 2.358 170 V HA -0.043 4.079 4.120 0.003 0.000 0.246 170 V C 2.610 178.615 176.094 -0.149 0.000 1.047 170 V CA 1.503 63.745 62.300 -0.097 0.000 1.035 170 V CB -0.933 30.895 31.823 0.008 0.000 0.658 170 V HN 0.380 nan 8.190 nan 0.000 0.452 171 L N 1.463 122.554 121.223 -0.220 0.000 2.042 171 L HA -0.079 4.263 4.340 0.003 0.000 0.210 171 L C 2.323 179.198 176.870 0.008 0.000 1.076 171 L CA 2.453 57.190 54.840 -0.171 0.000 0.749 171 L CB -1.272 40.614 42.059 -0.288 0.000 0.893 171 L HN 0.284 nan 8.230 nan 0.000 0.432 172 G N -1.386 107.405 108.800 -0.016 0.000 2.418 172 G HA2 -0.184 3.777 3.960 0.003 0.000 0.217 172 G HA3 -0.184 3.777 3.960 0.003 0.000 0.217 172 G C 1.545 176.441 174.900 -0.006 0.000 1.158 172 G CA 0.980 46.090 45.100 0.017 0.000 0.771 172 G HN 0.327 nan 8.290 nan 0.000 0.545 173 V N 1.132 121.001 119.914 -0.075 0.000 2.287 173 V HA -0.180 3.942 4.120 0.003 0.000 0.248 173 V C 2.952 178.971 176.094 -0.125 0.000 1.053 173 V CA 1.689 63.913 62.300 -0.127 0.000 1.027 173 V CB -0.553 31.131 31.823 -0.232 0.000 0.646 173 V HN 0.357 nan 8.190 nan 0.000 0.447 174 L N -0.965 120.173 121.223 -0.140 0.000 2.013 174 L HA -0.236 4.105 4.340 0.003 0.000 0.212 174 L C 2.671 179.452 176.870 -0.148 0.000 1.073 174 L CA 1.872 56.617 54.840 -0.159 0.000 0.753 174 L CB -0.989 40.957 42.059 -0.189 0.000 0.890 174 L HN 0.419 nan 8.230 nan 0.000 0.432 175 H N -0.325 118.708 119.070 -0.062 0.000 2.353 175 H HA -0.102 4.457 4.556 0.004 0.000 0.300 175 H C 2.222 177.523 175.328 -0.044 0.000 1.090 175 H CA 1.626 57.650 56.048 -0.040 0.000 1.327 175 H CB -0.260 29.488 29.762 -0.024 0.000 1.383 175 H HN 0.391 nan 8.280 nan 0.000 0.508 176 G N 0.334 109.173 108.800 0.064 0.000 2.402 176 G HA2 -0.192 3.770 3.960 0.003 0.000 0.216 176 G HA3 -0.192 3.770 3.960 0.003 0.000 0.216 176 G C 1.983 176.872 174.900 -0.018 0.000 1.162 176 G CA 0.999 46.107 45.100 0.013 0.000 0.777 176 G HN 0.480 nan 8.290 nan 0.000 0.539 177 A N 0.402 123.194 122.820 -0.048 0.000 1.972 177 A HA 0.043 4.365 4.320 0.003 0.000 0.219 177 A C 2.314 179.866 177.584 -0.053 0.000 1.169 177 A CA 1.839 53.839 52.037 -0.062 0.000 0.635 177 A CB -0.355 18.591 19.000 -0.090 0.000 0.810 177 A HN 0.424 nan 8.150 nan 0.000 0.446 178 M N -0.523 119.044 119.600 -0.055 0.000 2.132 178 M HA -0.098 4.384 4.480 0.003 0.000 0.263 178 M C 1.834 178.121 176.300 -0.023 0.000 1.065 178 M CA 1.734 57.004 55.300 -0.051 0.000 1.122 178 M CB -0.105 32.451 32.600 -0.074 0.000 1.365 178 M HN 0.211 nan 8.290 nan 0.000 0.411 179 V N -0.179 119.734 119.914 -0.001 0.000 2.323 179 V HA -0.102 4.020 4.120 0.003 0.000 0.244 179 V C 0.650 176.740 176.094 -0.007 0.000 1.041 179 V CA 1.407 63.709 62.300 0.005 0.000 1.025 179 V CB -0.338 31.496 31.823 0.019 0.000 0.656 179 V HN 0.461 nan 8.190 nan 0.000 0.451 180 E N -0.479 119.713 120.200 -0.013 0.000 2.923 180 E HA 0.247 4.599 4.350 0.003 0.000 0.266 180 E C -2.070 174.515 176.600 -0.024 0.000 1.157 180 E CA -2.023 54.367 56.400 -0.017 0.000 0.795 180 E CB 1.315 31.007 29.700 -0.013 0.000 1.454 180 E HN 0.164 nan 8.360 nan 0.000 0.386 181 P HA -0.118 nan 4.420 nan 0.000 0.222 181 P C 0.650 177.933 177.300 -0.029 0.000 1.147 181 P CA 0.733 63.813 63.100 -0.033 0.000 0.790 181 P CB 0.569 32.249 31.700 -0.033 0.000 0.780 182 E N -0.197 119.990 120.200 -0.023 0.000 2.150 182 E HA -0.030 4.322 4.350 0.003 0.000 0.193 182 E C 2.060 178.646 176.600 -0.022 0.000 0.985 182 E CA 0.852 57.240 56.400 -0.021 0.000 0.814 182 E CB -0.442 29.248 29.700 -0.016 0.000 0.752 182 E HN 0.389 nan 8.360 nan 0.000 0.466 183 L N -1.055 120.154 121.223 -0.023 0.000 2.515 183 L HA 0.239 4.581 4.340 0.003 0.000 0.223 183 L C 0.754 177.605 176.870 -0.032 0.000 1.079 183 L CA -0.062 54.764 54.840 -0.024 0.000 0.857 183 L CB 0.294 42.341 42.059 -0.020 0.000 1.050 183 L HN 0.053 nan 8.230 nan 0.000 0.476 184 M N 0.349 119.926 119.600 -0.038 0.000 2.197 184 M HA 0.310 4.792 4.480 0.003 0.000 0.301 184 M C -1.500 174.761 176.300 -0.064 0.000 0.987 184 M CA -0.439 54.829 55.300 -0.052 0.000 0.921 184 M CB 1.726 34.294 32.600 -0.052 0.000 1.569 184 M HN -0.131 nan 8.290 nan 0.000 0.431 185 D N 3.487 123.842 120.400 -0.075 0.000 2.303 185 D HA 0.271 4.913 4.640 0.003 0.000 0.236 185 D C 0.744 176.973 176.300 -0.117 0.000 1.068 185 D CA -0.355 53.598 54.000 -0.077 0.000 0.830 185 D CB 1.158 41.923 40.800 -0.058 0.000 1.109 185 D HN 0.810 nan 8.370 nan 0.000 0.496 186 L N 3.802 124.953 121.223 -0.120 0.000 2.013 186 L HA -0.195 4.147 4.340 0.003 0.000 0.212 186 L C 2.021 178.754 176.870 -0.229 0.000 1.073 186 L CA 1.443 56.173 54.840 -0.183 0.000 0.753 186 L CB -0.060 41.931 42.059 -0.113 0.000 0.890 186 L HN 0.509 nan 8.230 nan 0.000 0.432 187 K N -0.937 119.404 120.400 -0.098 0.000 1.984 187 K HA -0.218 4.104 4.320 0.003 0.000 0.209 187 K C 2.240 178.801 176.600 -0.064 0.000 1.046 187 K CA 1.472 57.738 56.287 -0.034 0.000 0.934 187 K CB -0.264 32.240 32.500 0.005 0.000 0.717 187 K HN 0.231 nan 8.250 nan 0.000 0.438 188 R N 1.196 121.657 120.500 -0.065 0.000 2.070 188 R HA -0.164 4.178 4.340 0.003 0.000 0.233 188 R C 1.342 177.590 176.300 -0.087 0.000 1.137 188 R CA 2.107 58.175 56.100 -0.054 0.000 0.945 188 R CB -0.135 30.139 30.300 -0.043 0.000 0.845 188 R HN 0.168 nan 8.270 nan 0.000 0.430 189 D N -0.839 119.483 120.400 -0.130 0.000 2.234 189 D HA -0.031 4.611 4.640 0.003 0.000 0.205 189 D C 1.686 177.838 176.300 -0.248 0.000 0.962 189 D CA 1.196 55.106 54.000 -0.149 0.000 0.855 189 D CB -0.166 40.554 40.800 -0.132 0.000 0.951 189 D HN 0.519 nan 8.370 nan 0.000 0.500 190 G N 1.119 109.650 108.800 -0.448 0.000 2.402 190 G HA2 -0.233 3.729 3.960 0.003 0.000 0.216 190 G HA3 -0.233 3.729 3.960 0.003 0.000 0.216 190 G C 1.593 176.242 174.900 -0.419 0.000 1.162 190 G CA 0.512 45.054 45.100 -0.930 0.000 0.777 190 G HN 0.192 nan 8.290 nan 0.000 0.539 191 M N -0.204 119.337 119.600 -0.099 0.000 2.175 191 M HA 0.083 4.565 4.480 0.003 0.000 0.264 191 M C 2.257 178.593 176.300 0.060 0.000 1.063 191 M CA 1.008 56.383 55.300 0.124 0.000 1.119 191 M CB -0.106 32.566 32.600 0.120 0.000 1.377 191 M HN 0.152 nan 8.290 nan 0.000 0.415 192 L N 0.693 121.915 121.223 -0.002 0.000 2.017 192 L HA -0.123 4.219 4.340 0.003 0.000 0.208 192 L C 2.640 179.520 176.870 0.015 0.000 1.073 192 L CA 2.361 57.207 54.840 0.010 0.000 0.745 192 L CB -1.723 40.327 42.059 -0.015 0.000 0.894 192 L HN 0.443 nan 8.230 nan 0.000 0.432 193 A N -0.490 122.315 122.820 -0.025 0.000 1.877 193 A HA -0.241 4.081 4.320 0.003 0.000 0.216 193 A C 2.250 179.861 177.584 0.046 0.000 1.186 193 A CA 1.825 53.856 52.037 -0.009 0.000 0.620 193 A CB -0.878 18.084 19.000 -0.063 0.000 0.822 193 A HN 0.440 nan 8.150 nan 0.000 0.443 194 L N 0.166 121.437 121.223 0.079 0.000 1.990 194 L HA -0.216 4.126 4.340 0.003 0.000 0.213 194 L C 1.646 178.572 176.870 0.093 0.000 1.072 194 L CA 2.832 57.745 54.840 0.121 0.000 0.755 194 L CB -0.720 41.465 42.059 0.211 0.000 0.889 194 L HN 0.350 nan 8.230 nan 0.000 0.432 195 D N -0.885 119.586 120.400 0.119 0.000 2.123 195 D HA -0.204 4.437 4.640 0.003 0.000 0.200 195 D C 2.217 178.641 176.300 0.207 0.000 0.976 195 D CA 1.647 55.775 54.000 0.213 0.000 0.831 195 D CB -0.241 40.709 40.800 0.251 0.000 0.974 195 D HN 0.480 nan 8.370 nan 0.000 0.469 196 M N 0.530 120.203 119.600 0.121 0.000 2.080 196 M HA -0.201 4.281 4.480 0.003 0.000 0.260 196 M C 1.756 178.115 176.300 0.099 0.000 1.068 196 M CA 1.578 56.929 55.300 0.085 0.000 1.109 196 M CB -0.175 32.455 32.600 0.049 0.000 1.342 196 M HN -0.077 nan 8.290 nan 0.000 0.405 197 T N 1.603 116.228 114.554 0.118 0.000 2.737 197 T HA -0.099 4.253 4.350 0.003 0.000 0.265 197 T C 1.807 176.648 174.700 0.236 0.000 1.038 197 T CA 1.532 63.733 62.100 0.169 0.000 1.144 197 T CB -0.441 68.520 68.868 0.155 0.000 0.866 197 T HN 0.399 nan 8.240 nan 0.000 0.434 198 L N 0.899 122.238 121.223 0.193 0.000 2.042 198 L HA -0.142 4.200 4.340 0.003 0.000 0.210 198 L C 3.028 180.067 176.870 0.281 0.000 1.076 198 L CA 1.287 56.256 54.840 0.215 0.000 0.749 198 L CB -0.699 41.389 42.059 0.050 0.000 0.893 198 L HN 0.265 nan 8.230 nan 0.000 0.432 199 A N -0.161 122.813 122.820 0.256 0.000 2.019 199 A HA -0.118 4.204 4.320 0.003 0.000 0.219 199 A C 2.466 180.051 177.584 0.003 0.000 1.164 199 A CA 1.525 53.643 52.037 0.134 0.000 0.644 199 A CB -0.518 18.521 19.000 0.064 0.000 0.805 199 A HN 0.424 nan 8.150 nan 0.000 0.449 200 A N -2.030 120.744 122.820 -0.077 0.000 2.014 200 A HA 0.095 4.417 4.320 0.003 0.000 0.218 200 A C 1.710 178.930 177.584 -0.606 0.000 1.163 200 A CA 1.361 53.170 52.037 -0.380 0.000 0.652 200 A CB -0.417 18.247 19.000 -0.559 0.000 0.808 200 A HN 0.613 nan 8.150 nan 0.000 0.449 201 Y N -2.105 118.230 120.300 0.058 0.000 2.432 201 Y HA 0.330 4.881 4.550 0.002 0.000 0.252 201 Y C 0.259 176.196 175.900 0.060 0.000 1.097 201 Y CA -0.496 57.634 58.100 0.050 0.000 1.250 201 Y CB 0.633 39.117 38.460 0.041 0.000 1.245 201 Y HN -0.042 nan 8.280 nan 0.000 0.522 202 V N 2.201 122.231 119.914 0.195 0.000 2.483 202 V HA 0.223 4.345 4.120 0.003 0.000 0.295 202 V C 0.064 176.228 176.094 0.115 0.000 1.035 202 V CA -1.710 60.698 62.300 0.180 0.000 0.896 202 V CB 1.442 33.431 31.823 0.277 0.000 0.986 202 V HN -0.011 nan 8.190 nan 0.000 0.447 203 K N 2.854 123.308 120.400 0.090 0.000 2.527 203 K HA 0.045 4.367 4.320 0.003 0.000 0.278 203 K C -0.041 176.568 176.600 0.014 0.000 0.981 203 K CA 0.001 56.316 56.287 0.045 0.000 1.009 203 K CB 0.343 32.873 32.500 0.050 0.000 0.895 203 K HN 0.654 nan 8.250 nan 0.000 0.493 204 D N 0.457 120.841 120.400 -0.027 0.000 2.423 204 D HA 0.032 4.674 4.640 0.003 0.000 0.238 204 D C 1.203 177.464 176.300 -0.065 0.000 1.142 204 D CA 0.985 54.938 54.000 -0.079 0.000 0.884 204 D CB 0.578 41.338 40.800 -0.066 0.000 1.199 204 D HN 0.756 nan 8.370 nan 0.000 0.438 205 G N 0.642 109.374 108.800 -0.113 0.000 2.162 205 G HA2 -0.299 3.662 3.960 0.003 0.000 0.260 205 G HA3 -0.299 3.662 3.960 0.003 0.000 0.260 205 G C 0.973 175.879 174.900 0.011 0.000 0.976 205 G CA 0.268 45.334 45.100 -0.056 0.000 0.655 205 G HN 0.436 nan 8.290 nan 0.000 0.533 206 V N -0.528 119.400 119.914 0.023 0.000 2.599 206 V HA 0.442 4.564 4.120 0.003 0.000 0.245 206 V C 1.000 177.227 176.094 0.222 0.000 1.046 206 V CA 2.104 64.507 62.300 0.170 0.000 1.065 206 V CB -0.408 31.539 31.823 0.208 0.000 0.703 206 V HN 0.818 nan 8.190 nan 0.000 0.464 207 F N -2.770 117.116 119.950 -0.107 0.000 2.643 207 F HA 0.789 5.318 4.527 0.003 0.000 0.314 207 F C -1.039 174.716 175.800 -0.076 0.000 1.096 207 F CA -1.332 56.526 58.000 -0.237 0.000 0.953 207 F CB 1.451 40.161 39.000 -0.483 0.000 1.345 207 F HN -0.372 nan 8.300 nan 0.000 0.468 208 V N 2.936 122.834 119.914 -0.026 0.000 2.348 208 V HA 0.368 4.490 4.120 0.003 0.000 0.270 208 V C -2.208 173.896 176.094 0.018 0.000 1.037 208 V CA -1.816 60.435 62.300 -0.081 0.000 0.872 208 V CB 0.665 32.501 31.823 0.021 0.000 1.002 208 V HN 0.577 nan 8.190 nan 0.000 0.464 209 P HA 0.262 nan 4.420 nan 0.000 0.268 209 P C 1.019 178.370 177.300 0.086 0.000 1.205 209 P CA 1.026 64.174 63.100 0.080 0.000 0.771 209 P CB 0.759 32.439 31.700 -0.033 0.000 0.858 210 G N 1.069 109.942 108.800 0.122 0.000 2.176 210 G HA2 -0.209 3.753 3.960 0.003 0.000 0.253 210 G HA3 -0.209 3.753 3.960 0.003 0.000 0.253 210 G C 0.274 175.215 174.900 0.068 0.000 0.979 210 G CA 0.346 45.491 45.100 0.074 0.000 0.641 210 G HN 0.822 nan 8.290 nan 0.000 0.530 211 T N -1.468 113.141 114.554 0.091 0.000 2.909 211 T HA 0.650 5.002 4.350 0.003 0.000 0.286 211 T C 0.082 174.822 174.700 0.067 0.000 1.002 211 T CA -0.393 61.753 62.100 0.076 0.000 1.074 211 T CB 2.643 71.567 68.868 0.093 0.000 0.984 211 T HN 0.740 nan 8.240 nan 0.000 0.495 212 V N 5.049 124.992 119.914 0.049 0.000 2.353 212 V HA 0.332 4.454 4.120 0.003 0.000 0.264 212 V C -1.699 174.440 176.094 0.076 0.000 1.049 212 V CA -1.404 60.910 62.300 0.025 0.000 0.896 212 V CB 0.135 31.958 31.823 0.000 0.000 1.025 212 V HN 0.850 nan 8.190 nan 0.000 0.475 213 P HA 0.352 nan 4.420 nan 0.000 0.276 213 P C -0.352 177.100 177.300 0.254 0.000 1.252 213 P CA -0.661 62.538 63.100 0.165 0.000 0.802 213 P CB 0.888 32.683 31.700 0.159 0.000 1.035 214 E N 1.543 121.838 120.200 0.159 0.000 2.398 214 E HA 0.176 4.528 4.350 0.003 0.000 0.263 214 E C -1.837 174.762 176.600 -0.001 0.000 1.046 214 E CA -1.259 55.198 56.400 0.094 0.000 0.908 214 E CB -0.862 28.859 29.700 0.035 0.000 0.963 214 E HN 0.368 nan 8.360 nan 0.000 0.431 215 P HA -0.037 nan 4.420 nan 0.000 0.269 215 P C -0.397 176.781 177.300 -0.203 0.000 1.215 215 P CA -0.480 62.290 63.100 -0.550 0.000 0.780 215 P CB 0.528 31.852 31.700 -0.627 0.000 0.898 216 L N 3.167 124.299 121.223 -0.150 0.000 2.490 216 L HA 0.310 4.652 4.340 0.003 0.000 0.274 216 L C -0.735 176.089 176.870 -0.076 0.000 1.201 216 L CA -0.017 54.777 54.840 -0.077 0.000 0.869 216 L CB -1.305 40.720 42.059 -0.057 0.000 1.123 216 L HN 0.458 nan 8.230 nan 0.000 0.484 217 P HA 0.000 nan 4.420 nan 0.000 0.216 217 P CA 0.000 63.073 63.100 -0.045 0.000 0.800 217 P CB 0.000 31.680 31.700 -0.034 0.000 0.726