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 3b4v_1_H DATA FIRST_RESID 6 DATA SEQUENCE PAPGGVcWLQ QGQEATcSLV LQTDVTRAEc cASGNIDTAW SNLTHPGNKI DATA SEQUENCE NLLGFLGLVH cLPcKDScDG VEcGPGKAcR MLXXRPRcEc APDcSGLPAR DATA SEQUENCE LQVcGSDGAT YRDEcELRAA RcRGHPDLSV MYRGRcRKSc EHVVcPRPQS DATA SEQUENCE cVVDQTGSAH cVVcRAAPcP VPSSPGQELc GNNNVTYISS cHMRQATcFL DATA SEQUENCE GRSIGVRHAG ScA 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 6 P HA 0.000 nan 4.420 nan 0.000 0.216 6 P C 0.000 177.311 177.300 0.018 0.000 1.155 6 P CA 0.000 63.107 63.100 0.012 0.000 0.800 6 P CB 0.000 31.710 31.700 0.016 0.000 0.726 7 A N 3.132 125.958 122.820 0.009 0.000 2.515 7 A HA 0.467 4.790 4.320 0.006 0.000 0.263 7 A C -1.458 176.153 177.584 0.044 0.000 1.096 7 A CA -0.522 51.519 52.037 0.006 0.000 0.769 7 A CB -0.976 18.009 19.000 -0.025 0.000 1.040 7 A HN 0.409 nan 8.150 nan 0.000 0.505 8 P HA 0.108 nan 4.420 nan 0.000 0.262 8 P C 0.320 177.775 177.300 0.259 0.000 1.182 8 P CA 0.415 63.617 63.100 0.171 0.000 0.761 8 P CB 0.494 32.346 31.700 0.254 0.000 0.795 9 G N 2.107 111.027 108.800 0.201 0.000 2.333 9 G HA2 0.515 4.478 3.960 0.006 0.000 0.290 9 G HA3 0.515 4.478 3.960 0.006 0.000 0.290 9 G C 0.323 175.350 174.900 0.211 0.000 1.150 9 G CA -0.189 45.039 45.100 0.213 0.000 0.895 9 G HN 0.676 nan 8.290 nan 0.000 0.444 10 G N -0.068 108.915 108.800 0.306 0.000 3.252 10 G HA2 0.636 4.599 3.960 0.006 0.000 0.181 10 G HA3 0.636 4.599 3.960 0.006 0.000 0.181 10 G C -1.133 173.670 174.900 -0.162 0.000 1.187 10 G CA -0.470 44.552 45.100 -0.129 0.000 0.886 10 G HN 0.793 nan 8.290 nan 0.000 0.615 11 V N -0.691 118.962 119.914 -0.436 0.000 2.769 11 V HA 0.517 4.640 4.120 0.006 0.000 0.312 11 V C -0.685 175.227 176.094 -0.303 0.000 1.061 11 V CA -0.840 61.259 62.300 -0.335 0.000 0.931 11 V CB 1.568 33.170 31.823 -0.369 0.000 1.010 11 V HN 0.777 nan 8.190 nan 0.000 0.433 12 c N 4.508 122.957 118.600 -0.251 0.000 2.303 12 c HA 0.762 5.335 4.570 0.006 0.000 0.326 12 c C -0.914 173.016 174.090 -0.268 0.000 1.285 12 c CA -0.650 55.653 56.329 -0.043 0.000 1.675 12 c CB -0.357 42.196 42.510 0.072 0.000 2.289 12 c HN 0.871 nan 8.230 nan 0.000 0.512 13 W N 4.369 125.692 121.300 0.037 0.000 2.781 13 W HA 0.669 5.332 4.660 0.005 0.000 0.345 13 W C -0.548 175.986 176.519 0.026 0.000 1.085 13 W CA -0.809 56.540 57.345 0.007 0.000 1.198 13 W CB 1.225 30.677 29.460 -0.014 0.000 1.423 13 W HN 0.460 nan 8.180 nan 0.000 0.532 14 L N 2.064 123.458 121.223 0.285 0.000 2.295 14 L HA 0.374 4.718 4.340 0.006 0.000 0.285 14 L C -0.117 176.859 176.870 0.176 0.000 1.035 14 L CA -0.321 54.629 54.840 0.184 0.000 0.806 14 L CB 1.032 43.165 42.059 0.122 0.000 1.214 14 L HN 0.357 nan 8.230 nan 0.000 0.426 15 Q N 3.110 122.984 119.800 0.123 0.000 2.295 15 Q HA 0.105 4.448 4.340 0.006 0.000 0.259 15 Q C -0.139 175.901 176.000 0.066 0.000 0.976 15 Q CA -0.058 55.792 55.803 0.080 0.000 0.923 15 Q CB 1.825 30.599 28.738 0.061 0.000 1.185 15 Q HN 0.615 nan 8.270 nan 0.000 0.410 16 Q N 1.982 121.816 119.800 0.057 0.000 2.263 16 Q HA 0.135 4.479 4.340 0.006 0.000 0.196 16 Q C 0.693 176.715 176.000 0.037 0.000 0.965 16 Q CA 0.947 56.781 55.803 0.052 0.000 0.851 16 Q CB 0.033 28.806 28.738 0.060 0.000 0.948 16 Q HN 0.795 nan 8.270 nan 0.000 0.516 17 G N -0.243 108.573 108.800 0.027 0.000 2.653 17 G HA2 -0.011 3.953 3.960 0.006 0.000 0.265 17 G HA3 -0.011 3.953 3.960 0.006 0.000 0.265 17 G C 0.109 175.021 174.900 0.019 0.000 1.237 17 G CA -0.121 44.991 45.100 0.020 0.000 0.946 17 G HN 0.286 nan 8.290 nan 0.000 0.522 18 Q N -0.922 118.887 119.800 0.016 0.000 2.311 18 Q HA 0.112 4.455 4.340 0.006 0.000 0.203 18 Q C 2.294 178.301 176.000 0.011 0.000 0.954 18 Q CA 1.899 57.711 55.803 0.015 0.000 0.885 18 Q CB -0.054 28.692 28.738 0.014 0.000 0.963 18 Q HN 0.712 nan 8.270 nan 0.000 0.471 19 E N -0.604 119.600 120.200 0.007 0.000 2.403 19 E HA 0.539 4.892 4.350 0.006 0.000 0.188 19 E C 0.647 177.247 176.600 0.000 0.000 1.056 19 E CA 0.473 56.875 56.400 0.003 0.000 0.892 19 E CB -0.823 28.877 29.700 -0.001 0.000 1.049 19 E HN 0.577 nan 8.360 nan 0.000 0.465 20 A N 0.421 123.244 122.820 0.005 0.000 2.687 20 A HA -0.123 4.200 4.320 0.006 0.000 0.299 20 A C 0.879 178.455 177.584 -0.014 0.000 1.497 20 A CA 0.907 52.947 52.037 0.006 0.000 0.751 20 A CB -2.603 16.404 19.000 0.011 0.000 1.048 20 A HN 0.735 nan 8.150 nan 0.000 0.464 21 T N -0.448 114.093 114.554 -0.022 0.000 2.913 21 T HA 0.425 4.778 4.350 0.006 0.000 0.297 21 T C 0.409 175.068 174.700 -0.068 0.000 1.029 21 T CA 0.184 62.248 62.100 -0.060 0.000 1.104 21 T CB 1.208 70.045 68.868 -0.052 0.000 0.964 21 T HN 0.739 nan 8.240 nan 0.000 0.532 22 c N 3.186 121.679 118.600 -0.178 0.000 2.239 22 c HA 0.476 5.049 4.570 0.006 0.000 0.323 22 c C 1.701 175.657 174.090 -0.224 0.000 1.205 22 c CA -0.667 55.538 56.329 -0.207 0.000 1.584 22 c CB -0.820 41.377 42.510 -0.522 0.000 2.201 22 c HN 1.098 nan 8.230 nan 0.000 0.475 23 S N 1.440 117.187 115.700 0.077 0.000 2.554 23 S HA 0.264 4.737 4.470 0.006 0.000 0.227 23 S C -0.141 174.642 174.600 0.306 0.000 1.050 23 S CA 0.009 58.297 58.200 0.146 0.000 0.927 23 S CB 0.076 63.351 63.200 0.126 0.000 0.859 23 S HN 0.436 nan 8.310 nan 0.000 0.494 24 L N 3.092 124.524 121.223 0.348 0.000 2.305 24 L HA 0.552 4.896 4.340 0.006 0.000 0.284 24 L C -0.725 176.209 176.870 0.107 0.000 1.013 24 L CA -0.801 54.169 54.840 0.216 0.000 0.819 24 L CB 1.734 43.878 42.059 0.141 0.000 1.227 24 L HN 0.060 nan 8.230 nan 0.000 0.417 25 V N 5.765 125.563 119.914 -0.194 0.000 2.427 25 V HA 0.053 4.177 4.120 0.006 0.000 0.268 25 V C 1.102 177.023 176.094 -0.288 0.000 1.046 25 V CA -0.224 61.741 62.300 -0.559 0.000 0.970 25 V CB 0.996 32.451 31.823 -0.612 0.000 1.001 25 V HN 0.634 nan 8.190 nan 0.000 0.476 26 L N 4.636 125.702 121.223 -0.263 0.000 2.056 26 L HA 0.220 4.564 4.340 0.006 0.000 0.202 26 L C 1.269 178.050 176.870 -0.148 0.000 1.086 26 L CA 1.844 56.603 54.840 -0.136 0.000 0.758 26 L CB -0.548 41.474 42.059 -0.062 0.000 0.912 26 L HN 0.849 nan 8.230 nan 0.000 0.446 27 Q N -1.190 118.503 119.800 -0.177 0.000 2.359 27 Q HA 0.612 4.955 4.340 0.006 0.000 0.274 27 Q C -0.303 175.593 176.000 -0.174 0.000 1.074 27 Q CA -0.288 55.435 55.803 -0.133 0.000 0.810 27 Q CB 0.699 29.404 28.738 -0.056 0.000 1.342 27 Q HN 0.397 nan 8.270 nan 0.000 0.427 28 T N -1.651 112.817 114.554 -0.144 0.000 2.902 28 T HA 0.538 4.892 4.350 0.006 0.000 0.280 28 T C 0.169 174.839 174.700 -0.050 0.000 0.992 28 T CA 0.371 62.395 62.100 -0.127 0.000 1.015 28 T CB 1.000 69.796 68.868 -0.119 0.000 1.044 28 T HN 1.091 nan 8.240 nan 0.000 0.520 29 D N -0.656 119.729 120.400 -0.025 0.000 2.697 29 D HA -0.130 4.514 4.640 0.006 0.000 0.238 29 D C -0.269 176.069 176.300 0.063 0.000 1.152 29 D CA 1.037 55.050 54.000 0.021 0.000 0.666 29 D CB -1.431 39.372 40.800 0.005 0.000 1.037 29 D HN 0.841 nan 8.370 nan 0.000 0.423 30 V N -2.273 117.719 119.914 0.131 0.000 2.823 30 V HA 0.793 4.916 4.120 0.006 0.000 0.312 30 V C 0.506 176.799 176.094 0.332 0.000 1.072 30 V CA -0.414 61.991 62.300 0.174 0.000 0.937 30 V CB 1.970 33.878 31.823 0.143 0.000 1.013 30 V HN 0.126 nan 8.190 nan 0.000 0.430 31 T N 1.816 116.460 114.554 0.150 0.000 2.910 31 T HA 0.249 4.602 4.350 0.006 0.000 0.293 31 T C 1.121 175.616 174.700 -0.341 0.000 1.015 31 T CA 0.053 62.150 62.100 -0.006 0.000 1.094 31 T CB 0.833 69.659 68.868 -0.069 0.000 0.968 31 T HN 0.930 nan 8.240 nan 0.000 0.521 32 R N 2.520 122.357 120.500 -1.105 0.000 2.159 32 R HA -0.113 4.231 4.340 0.006 0.000 0.237 32 R C 2.181 178.166 176.300 -0.525 0.000 1.131 32 R CA 1.613 56.893 56.100 -1.367 0.000 0.982 32 R CB -0.617 28.675 30.300 -1.679 0.000 0.868 32 R HN 0.751 nan 8.270 nan 0.000 0.453 33 A N 0.534 123.136 122.820 -0.363 0.000 1.969 33 A HA -0.123 4.201 4.320 0.006 0.000 0.218 33 A C 1.830 179.340 177.584 -0.123 0.000 1.169 33 A CA 1.128 53.048 52.037 -0.195 0.000 0.635 33 A CB -0.191 18.719 19.000 -0.150 0.000 0.810 33 A HN 0.416 nan 8.150 nan 0.000 0.445 34 E N -1.098 119.037 120.200 -0.109 0.000 2.051 34 E HA -0.138 4.216 4.350 0.006 0.000 0.189 34 E C 2.109 178.697 176.600 -0.020 0.000 0.979 34 E CA 0.921 57.293 56.400 -0.046 0.000 0.803 34 E CB -0.318 29.371 29.700 -0.019 0.000 0.761 34 E HN 0.648 nan 8.360 nan 0.000 0.451 35 c N 0.707 119.302 118.600 -0.008 0.000 2.401 35 c HA -0.167 4.407 4.570 0.006 0.000 0.276 35 c C 2.436 176.550 174.090 0.040 0.000 1.233 35 c CA 0.857 57.224 56.329 0.064 0.000 1.753 35 c CB -0.833 41.794 42.510 0.195 0.000 2.029 35 c HN 0.498 nan 8.230 nan 0.000 0.478 36 c N 1.084 119.679 118.600 -0.008 0.000 2.614 36 c HA 0.467 5.040 4.570 0.006 0.000 0.299 36 c C 2.487 176.570 174.090 -0.012 0.000 1.293 36 c CA 0.089 56.417 56.329 -0.001 0.000 1.713 36 c CB -1.887 40.611 42.510 -0.020 0.000 1.890 36 c HN 0.740 nan 8.230 nan 0.000 0.602 37 A N 1.258 124.069 122.820 -0.015 0.000 2.066 37 A HA 0.054 4.377 4.320 0.006 0.000 0.218 37 A C 1.585 179.166 177.584 -0.005 0.000 1.157 37 A CA 1.173 53.201 52.037 -0.016 0.000 0.670 37 A CB -0.337 18.652 19.000 -0.019 0.000 0.804 37 A HN 0.632 nan 8.150 nan 0.000 0.453 38 S N -1.259 114.443 115.700 0.004 0.000 2.624 38 S HA 0.439 4.912 4.470 0.006 0.000 0.263 38 S C 1.044 175.650 174.600 0.010 0.000 1.287 38 S CA -0.000 58.205 58.200 0.008 0.000 0.990 38 S CB 1.154 64.362 63.200 0.014 0.000 0.950 38 S HN 0.570 nan 8.310 nan 0.000 0.561 39 G N 0.417 109.223 108.800 0.010 0.000 3.262 39 G HA2 0.049 4.012 3.960 0.006 0.000 0.228 39 G HA3 0.049 4.012 3.960 0.006 0.000 0.228 39 G C 0.377 175.287 174.900 0.017 0.000 1.197 39 G CA -0.496 44.611 45.100 0.011 0.000 0.819 39 G HN 0.713 nan 8.290 nan 0.000 0.531 40 N N 1.059 119.772 118.700 0.022 0.000 2.452 40 N HA 0.048 4.791 4.740 0.006 0.000 0.266 40 N C 1.291 176.822 175.510 0.034 0.000 1.175 40 N CA -0.227 52.840 53.050 0.029 0.000 0.945 40 N CB 0.973 39.481 38.487 0.035 0.000 1.063 40 N HN 0.137 nan 8.380 nan 0.000 0.472 41 I N 2.847 123.436 120.570 0.032 0.000 2.439 41 I HA -0.183 3.990 4.170 0.006 0.000 0.251 41 I C 0.357 176.499 176.117 0.042 0.000 1.139 41 I CA 1.317 62.637 61.300 0.033 0.000 1.438 41 I CB 0.180 38.197 38.000 0.027 0.000 1.085 41 I HN 0.545 nan 8.210 nan 0.000 0.427 42 D N -0.730 119.698 120.400 0.048 0.000 2.643 42 D HA 0.099 4.743 4.640 0.006 0.000 0.244 42 D C 0.417 176.764 176.300 0.079 0.000 1.257 42 D CA -0.289 53.746 54.000 0.058 0.000 0.831 42 D CB -0.152 40.679 40.800 0.052 0.000 1.043 42 D HN 0.013 nan 8.370 nan 0.000 0.488 43 T N -0.714 113.891 114.554 0.085 0.000 2.929 43 T HA 0.747 5.100 4.350 0.006 0.000 0.284 43 T C -0.785 174.003 174.700 0.147 0.000 1.014 43 T CA -0.387 61.782 62.100 0.116 0.000 1.051 43 T CB 1.169 70.096 68.868 0.098 0.000 1.028 43 T HN 0.321 nan 8.240 nan 0.000 0.485 44 A N 2.626 125.576 122.820 0.217 0.000 2.606 44 A HA 0.698 5.021 4.320 0.006 0.000 0.293 44 A C -2.161 175.676 177.584 0.422 0.000 1.082 44 A CA -0.871 51.325 52.037 0.265 0.000 0.685 44 A CB 1.131 20.247 19.000 0.193 0.000 1.284 44 A HN 0.895 nan 8.150 nan 0.000 0.408 45 W N 0.629 122.045 121.300 0.194 0.000 2.819 45 W HA 0.708 5.371 4.660 0.006 0.000 0.337 45 W C -0.265 176.390 176.519 0.227 0.000 1.077 45 W CA -0.033 57.449 57.345 0.228 0.000 1.226 45 W CB 2.278 31.812 29.460 0.122 0.000 1.419 45 W HN 0.773 nan 8.180 nan 0.000 0.502 46 S N 3.151 118.631 115.700 -0.365 0.000 2.536 46 S HA 0.251 4.725 4.470 0.006 0.000 0.298 46 S C 0.519 174.528 174.600 -0.986 0.000 1.083 46 S CA -0.510 57.451 58.200 -0.398 0.000 0.995 46 S CB 1.298 64.456 63.200 -0.070 0.000 1.058 46 S HN 0.617 nan 8.310 nan 0.000 0.488 47 N N 1.678 120.063 118.700 -0.525 0.000 2.062 47 N HA -0.008 4.735 4.740 0.006 0.000 0.191 47 N C 0.827 176.173 175.510 -0.274 0.000 1.042 47 N CA 1.471 54.294 53.050 -0.378 0.000 0.845 47 N CB -0.944 37.509 38.487 -0.057 0.000 1.024 47 N HN 0.666 nan 8.380 nan 0.000 0.424 48 L N 0.571 121.701 121.223 -0.155 0.000 2.380 48 L HA 0.489 4.832 4.340 0.006 0.000 0.273 48 L C 0.664 177.463 176.870 -0.117 0.000 1.138 48 L CA -0.074 54.698 54.840 -0.113 0.000 0.832 48 L CB -0.116 41.924 42.059 -0.032 0.000 1.124 48 L HN 0.117 nan 8.230 nan 0.000 0.454 49 T N 1.234 115.671 114.554 -0.195 0.000 2.940 49 T HA 0.761 5.114 4.350 0.006 0.000 0.288 49 T C -0.960 173.523 174.700 -0.361 0.000 1.033 49 T CA -0.246 61.759 62.100 -0.159 0.000 1.033 49 T CB 1.018 69.817 68.868 -0.115 0.000 1.079 49 T HN 0.863 nan 8.240 nan 0.000 0.496 50 H N 0.773 119.829 119.070 -0.024 0.000 2.865 50 H HA 0.397 4.957 4.556 0.006 0.000 0.362 50 H C -2.526 172.788 175.328 -0.022 0.000 1.114 50 H CA -1.530 54.507 56.048 -0.018 0.000 1.208 50 H CB 1.446 31.200 29.762 -0.013 0.000 1.727 50 H HN 0.346 nan 8.280 nan 0.000 0.534 51 P HA 0.158 nan 4.420 nan 0.000 0.266 51 P C 0.812 178.135 177.300 0.038 0.000 1.215 51 P CA 0.818 63.942 63.100 0.041 0.000 0.763 51 P CB 0.700 32.418 31.700 0.031 0.000 0.806 52 G N 5.112 113.921 108.800 0.015 0.000 2.528 52 G HA2 -0.312 3.651 3.960 0.006 0.000 0.262 52 G HA3 -0.312 3.651 3.960 0.006 0.000 0.262 52 G C 0.595 175.494 174.900 -0.001 0.000 1.200 52 G CA 0.316 45.419 45.100 0.005 0.000 0.951 52 G HN 0.676 nan 8.290 nan 0.000 0.566 53 N N 0.989 119.692 118.700 0.005 0.000 2.501 53 N HA 0.092 4.835 4.740 0.006 0.000 0.195 53 N C 1.448 176.958 175.510 -0.001 0.000 1.213 53 N CA 1.239 54.291 53.050 0.004 0.000 0.864 53 N CB 0.316 38.826 38.487 0.038 0.000 0.999 53 N HN 0.546 nan 8.380 nan 0.000 0.454 54 K N 0.309 120.710 120.400 0.003 0.000 2.097 54 K HA -0.007 4.316 4.320 0.006 0.000 0.205 54 K C 1.452 178.015 176.600 -0.062 0.000 1.050 54 K CA 0.452 56.725 56.287 -0.023 0.000 0.938 54 K CB -0.240 32.268 32.500 0.013 0.000 0.718 54 K HN 0.246 nan 8.250 nan 0.000 0.442 55 I N 2.457 123.025 120.570 -0.002 0.000 2.226 55 I HA -0.298 3.875 4.170 0.006 0.000 0.245 55 I C 1.342 177.436 176.117 -0.038 0.000 1.100 55 I CA 1.421 62.738 61.300 0.029 0.000 1.374 55 I CB -0.376 37.638 38.000 0.023 0.000 1.057 55 I HN 0.148 nan 8.210 nan 0.000 0.413 56 N N 0.173 118.777 118.700 -0.160 0.000 2.036 56 N HA -0.240 4.504 4.740 0.006 0.000 0.195 56 N C 1.734 176.813 175.510 -0.718 0.000 1.037 56 N CA 1.636 54.437 53.050 -0.414 0.000 0.855 56 N CB -0.702 37.627 38.487 -0.263 0.000 1.033 56 N HN 0.297 nan 8.380 nan 0.000 0.423 57 L N 0.427 121.478 121.223 -0.287 0.000 2.079 57 L HA -0.050 4.293 4.340 0.006 0.000 0.210 57 L C 1.871 178.665 176.870 -0.127 0.000 1.081 57 L CA 1.285 56.082 54.840 -0.072 0.000 0.752 57 L CB -0.748 41.331 42.059 0.033 0.000 0.896 57 L HN 0.207 nan 8.230 nan 0.000 0.433 58 L N -0.611 120.517 121.223 -0.159 0.000 2.191 58 L HA -0.052 4.292 4.340 0.006 0.000 0.212 58 L C 2.220 178.980 176.870 -0.184 0.000 1.103 58 L CA 1.744 56.486 54.840 -0.162 0.000 0.769 58 L CB -0.956 41.011 42.059 -0.153 0.000 0.908 58 L HN 0.355 nan 8.230 nan 0.000 0.438 59 G N -1.166 107.529 108.800 -0.176 0.000 2.424 59 G HA2 -0.244 3.719 3.960 0.006 0.000 0.214 59 G HA3 -0.244 3.719 3.960 0.006 0.000 0.214 59 G C 1.284 176.124 174.900 -0.100 0.000 1.202 59 G CA 0.706 45.698 45.100 -0.180 0.000 0.793 59 G HN 0.322 nan 8.290 nan 0.000 0.534 60 F N 1.081 121.050 119.950 0.032 0.000 2.126 60 F HA 0.038 4.569 4.527 0.006 0.000 0.299 60 F C 2.550 178.335 175.800 -0.025 0.000 1.096 60 F CA 0.458 58.462 58.000 0.007 0.000 1.255 60 F CB -0.859 38.147 39.000 0.009 0.000 0.997 60 F HN 0.016 nan 8.300 nan 0.000 0.479 61 L N -0.647 120.651 121.223 0.126 0.000 2.465 61 L HA 0.121 4.464 4.340 0.006 0.000 0.224 61 L C 1.637 178.490 176.870 -0.027 0.000 1.145 61 L CA 0.788 55.649 54.840 0.035 0.000 0.834 61 L CB -1.043 41.016 42.059 -0.001 0.000 0.944 61 L HN 0.430 nan 8.230 nan 0.000 0.451 62 G N 0.430 109.191 108.800 -0.066 0.000 2.182 62 G HA2 -0.261 3.702 3.960 0.006 0.000 0.248 62 G HA3 -0.261 3.702 3.960 0.006 0.000 0.248 62 G C 0.443 175.236 174.900 -0.178 0.000 1.042 62 G CA 0.051 45.083 45.100 -0.113 0.000 0.775 62 G HN 0.340 nan 8.290 nan 0.000 0.501 63 L N -0.424 120.657 121.223 -0.236 0.000 2.693 63 L HA 0.242 4.585 4.340 0.006 0.000 0.235 63 L C 1.032 177.617 176.870 -0.475 0.000 1.127 63 L CA -0.284 54.378 54.840 -0.296 0.000 0.914 63 L CB 0.609 42.536 42.059 -0.220 0.000 1.193 63 L HN 0.141 nan 8.230 nan 0.000 0.502 64 V N 0.213 119.823 119.914 -0.508 0.000 2.614 64 V HA 0.043 4.166 4.120 0.006 0.000 0.291 64 V C 0.194 175.953 176.094 -0.557 0.000 1.049 64 V CA -0.346 61.584 62.300 -0.615 0.000 1.038 64 V CB 0.529 31.750 31.823 -1.002 0.000 0.980 64 V HN 0.168 nan 8.190 nan 0.000 0.481 65 H N 2.651 121.576 119.070 -0.242 0.000 2.787 65 H HA 0.300 4.859 4.556 0.006 0.000 0.275 65 H C -0.244 174.975 175.328 -0.182 0.000 1.183 65 H CA -0.442 55.504 56.048 -0.170 0.000 1.290 65 H CB 0.868 30.573 29.762 -0.095 0.000 1.438 65 H HN 0.612 nan 8.280 nan 0.000 0.487 66 c N 4.301 122.846 118.600 -0.092 0.000 2.350 66 c HA 0.390 4.963 4.570 0.006 0.000 0.348 66 c C 0.606 174.716 174.090 0.033 0.000 1.260 66 c CA -0.585 55.693 56.329 -0.085 0.000 1.966 66 c CB 0.302 42.715 42.510 -0.163 0.000 2.380 66 c HN 0.673 nan 8.230 nan 0.000 0.535 67 L N 6.270 127.560 121.223 0.112 0.000 2.325 67 L HA 0.432 4.775 4.340 0.006 0.000 0.281 67 L C -2.199 174.757 176.870 0.143 0.000 1.004 67 L CA -1.486 53.433 54.840 0.132 0.000 0.823 67 L CB 1.854 44.025 42.059 0.187 0.000 1.236 67 L HN 0.473 nan 8.230 nan 0.000 0.415 68 P HA 0.058 nan 4.420 nan 0.000 0.268 68 P C 0.199 177.552 177.300 0.088 0.000 1.205 68 P CA -0.316 62.838 63.100 0.089 0.000 0.771 68 P CB 0.849 32.584 31.700 0.058 0.000 0.858 69 c N 2.143 120.796 118.600 0.089 0.000 2.453 69 c HA -0.042 4.532 4.570 0.006 0.000 0.277 69 c C 1.023 175.136 174.090 0.038 0.000 1.262 69 c CA 1.004 57.371 56.329 0.063 0.000 1.718 69 c CB -0.781 41.767 42.510 0.063 0.000 2.031 69 c HN 0.463 nan 8.230 nan 0.000 0.480 70 K N 2.154 122.576 120.400 0.037 0.000 2.240 70 K HA 0.207 4.530 4.320 0.006 0.000 0.271 70 K C -0.094 176.521 176.600 0.026 0.000 1.018 70 K CA 0.040 56.342 56.287 0.026 0.000 0.874 70 K CB 0.984 33.498 32.500 0.023 0.000 1.098 70 K HN 0.466 nan 8.250 nan 0.000 0.458 71 D N -0.419 119.994 120.400 0.020 0.000 2.379 71 D HA -0.045 4.599 4.640 0.006 0.000 0.208 71 D C 0.439 176.748 176.300 0.014 0.000 1.065 71 D CA -0.001 54.010 54.000 0.019 0.000 0.848 71 D CB 0.393 41.203 40.800 0.017 0.000 0.949 71 D HN 0.348 nan 8.370 nan 0.000 0.509 72 S N -1.822 113.885 115.700 0.013 0.000 2.776 72 S HA 0.320 4.793 4.470 0.006 0.000 0.292 72 S C 0.424 175.030 174.600 0.010 0.000 1.187 72 S CA -0.582 57.624 58.200 0.010 0.000 0.834 72 S CB 1.138 64.342 63.200 0.007 0.000 1.199 72 S HN 0.049 nan 8.310 nan 0.000 0.514 73 c N 1.536 120.141 118.600 0.009 0.000 2.539 73 c HA 0.215 4.789 4.570 0.006 0.000 0.271 73 c C 0.124 174.218 174.090 0.007 0.000 1.412 73 c CA -0.111 56.224 56.329 0.009 0.000 1.729 73 c CB -2.041 40.474 42.510 0.008 0.000 1.739 73 c HN 0.659 nan 8.230 nan 0.000 0.570 74 D N 0.457 120.861 120.400 0.006 0.000 2.450 74 D HA 0.358 5.001 4.640 0.006 0.000 0.247 74 D C 1.299 177.601 176.300 0.004 0.000 1.162 74 D CA 1.603 55.605 54.000 0.004 0.000 0.879 74 D CB 0.346 41.147 40.800 0.002 0.000 1.163 74 D HN 0.435 nan 8.370 nan 0.000 0.472 75 G N 1.273 110.075 108.800 0.003 0.000 2.328 75 G HA2 -0.303 3.660 3.960 0.006 0.000 0.256 75 G HA3 -0.303 3.660 3.960 0.006 0.000 0.256 75 G C 0.585 175.487 174.900 0.005 0.000 1.014 75 G CA 0.455 45.556 45.100 0.002 0.000 0.620 75 G HN 0.851 nan 8.290 nan 0.000 0.530 76 V N -0.660 119.259 119.914 0.007 0.000 2.872 76 V HA 0.588 4.712 4.120 0.006 0.000 0.307 76 V C 0.028 176.128 176.094 0.008 0.000 1.072 76 V CA -0.169 62.136 62.300 0.009 0.000 1.148 76 V CB 1.503 33.333 31.823 0.012 0.000 0.954 76 V HN 0.288 nan 8.190 nan 0.000 0.490 77 E N 3.362 123.568 120.200 0.010 0.000 2.129 77 E HA 0.369 4.723 4.350 0.006 0.000 0.268 77 E C -0.115 176.491 176.600 0.010 0.000 0.900 77 E CA -0.353 56.052 56.400 0.008 0.000 0.755 77 E CB 1.589 31.293 29.700 0.008 0.000 1.117 77 E HN 0.939 nan 8.360 nan 0.000 0.410 78 c N 2.233 120.838 118.600 0.009 0.000 2.525 78 c HA 0.331 4.904 4.570 0.006 0.000 0.291 78 c C 1.321 175.416 174.090 0.009 0.000 1.351 78 c CA 0.816 57.151 56.329 0.010 0.000 1.771 78 c CB -0.552 41.963 42.510 0.009 0.000 2.177 78 c HN 1.014 nan 8.230 nan 0.000 0.510 79 G N 1.080 109.884 108.800 0.007 0.000 2.508 79 G HA2 -0.098 3.866 3.960 0.006 0.000 0.220 79 G HA3 -0.098 3.866 3.960 0.006 0.000 0.220 79 G C -2.897 172.006 174.900 0.004 0.000 1.287 79 G CA -0.422 44.681 45.100 0.005 0.000 0.916 79 G HN 0.244 nan 8.290 nan 0.000 0.574 80 P HA 0.489 nan 4.420 nan 0.000 0.287 80 P C 0.697 177.998 177.300 0.002 0.000 1.281 80 P CA 1.332 64.433 63.100 0.002 0.000 0.781 80 P CB 0.882 32.582 31.700 0.001 0.000 0.903 81 G N 1.781 110.582 108.800 0.001 0.000 2.153 81 G HA2 -0.218 3.746 3.960 0.006 0.000 0.252 81 G HA3 -0.218 3.746 3.960 0.006 0.000 0.252 81 G C -0.001 174.900 174.900 0.002 0.000 0.994 81 G CA -0.007 45.093 45.100 -0.000 0.000 0.698 81 G HN 0.591 nan 8.290 nan 0.000 0.521 82 K N -0.254 120.148 120.400 0.004 0.000 2.371 82 K HA 0.796 5.120 4.320 0.006 0.000 0.251 82 K C -0.248 176.355 176.600 0.006 0.000 0.934 82 K CA -0.046 56.245 56.287 0.006 0.000 0.798 82 K CB 2.450 34.955 32.500 0.009 0.000 1.204 82 K HN 0.684 nan 8.250 nan 0.000 0.427 83 A N 0.953 123.778 122.820 0.007 0.000 2.401 83 A HA 0.420 4.744 4.320 0.006 0.000 0.310 83 A C -0.856 176.733 177.584 0.008 0.000 1.075 83 A CA -0.696 51.345 52.037 0.007 0.000 0.746 83 A CB 1.315 20.319 19.000 0.005 0.000 1.277 83 A HN 0.818 nan 8.150 nan 0.000 0.425 84 c N 2.204 120.809 118.600 0.008 0.000 2.499 84 c HA 0.702 5.275 4.570 0.006 0.000 0.386 84 c C 0.395 174.490 174.090 0.009 0.000 1.293 84 c CA -0.142 56.193 56.329 0.009 0.000 1.884 84 c CB -1.089 41.427 42.510 0.009 0.000 2.509 84 c HN 0.804 nan 8.230 nan 0.000 0.566 85 R N 5.257 125.763 120.500 0.010 0.000 2.808 85 R HA 0.543 4.887 4.340 0.006 0.000 0.272 85 R C -1.011 175.295 176.300 0.010 0.000 0.995 85 R CA -0.938 55.167 56.100 0.009 0.000 0.917 85 R CB 1.508 31.813 30.300 0.008 0.000 1.217 85 R HN 0.552 nan 8.270 nan 0.000 0.471 86 M N 2.653 122.259 119.600 0.009 0.000 2.144 86 M HA 0.395 4.878 4.480 0.006 0.000 0.356 86 M C 0.124 176.430 176.300 0.009 0.000 1.217 86 M CA -0.002 55.304 55.300 0.009 0.000 1.087 86 M CB 0.803 33.408 32.600 0.008 0.000 1.609 86 M HN 0.584 nan 8.290 nan 0.000 0.467 91 P HA 0.620 nan 4.420 nan 0.000 0.281 91 P C -1.054 176.257 177.300 0.018 0.000 1.249 91 P CA -0.422 62.687 63.100 0.016 0.000 0.810 91 P CB 1.084 32.794 31.700 0.015 0.000 1.008 92 R N 1.073 121.583 120.500 0.016 0.000 2.698 92 R HA 0.351 4.695 4.340 0.006 0.000 0.275 92 R C -1.020 175.290 176.300 0.016 0.000 1.001 92 R CA -0.580 55.531 56.100 0.018 0.000 0.896 92 R CB 1.708 32.019 30.300 0.018 0.000 1.218 92 R HN 0.488 nan 8.270 nan 0.000 0.462 93 c N 2.301 120.912 118.600 0.018 0.000 2.442 93 c HA 0.244 4.818 4.570 0.006 0.000 0.362 93 c C 0.317 174.417 174.090 0.016 0.000 1.242 93 c CA -0.166 56.172 56.329 0.016 0.000 1.741 93 c CB -0.645 41.875 42.510 0.016 0.000 2.378 93 c HN 0.536 nan 8.230 nan 0.000 0.549 94 E N 1.666 121.874 120.200 0.014 0.000 2.183 94 E HA 0.245 4.598 4.350 0.006 0.000 0.271 94 E C -0.679 175.928 176.600 0.012 0.000 0.919 94 E CA -0.611 55.797 56.400 0.014 0.000 0.781 94 E CB 1.209 30.917 29.700 0.012 0.000 1.140 94 E HN 0.612 nan 8.360 nan 0.000 0.402 95 c N 2.890 121.498 118.600 0.013 0.000 2.601 95 c HA 0.217 4.790 4.570 0.006 0.000 0.405 95 c C 0.630 174.723 174.090 0.006 0.000 1.441 95 c CA 0.049 56.384 56.329 0.010 0.000 1.555 95 c CB -1.693 40.824 42.510 0.011 0.000 2.450 95 c HN 0.616 nan 8.230 nan 0.000 0.614 96 A N 7.077 129.899 122.820 0.003 0.000 2.893 96 A HA 0.562 4.886 4.320 0.006 0.000 0.333 96 A C -2.058 175.525 177.584 -0.002 0.000 1.152 96 A CA -0.871 51.167 52.037 0.001 0.000 0.782 96 A CB 0.169 19.171 19.000 0.003 0.000 1.108 96 A HN 0.724 nan 8.150 nan 0.000 0.469 97 P HA 0.148 nan 4.420 nan 0.000 0.271 97 P C -0.684 176.611 177.300 -0.009 0.000 1.218 97 P CA 0.105 63.198 63.100 -0.011 0.000 0.780 97 P CB 0.832 32.520 31.700 -0.019 0.000 0.901 98 D N 1.519 121.914 120.400 -0.009 0.000 2.339 98 D HA 0.063 4.707 4.640 0.006 0.000 0.256 98 D C -0.218 176.077 176.300 -0.009 0.000 1.214 98 D CA -0.204 53.792 54.000 -0.007 0.000 0.877 98 D CB -0.275 40.521 40.800 -0.006 0.000 1.111 98 D HN 0.185 nan 8.370 nan 0.000 0.478 99 c N 3.397 121.992 118.600 -0.008 0.000 2.647 99 c HA 0.213 4.787 4.570 0.006 0.000 0.296 99 c C 2.219 176.306 174.090 -0.005 0.000 1.403 99 c CA -0.437 55.887 56.329 -0.009 0.000 1.781 99 c CB -1.622 40.883 42.510 -0.008 0.000 2.464 99 c HN 0.792 nan 8.230 nan 0.000 0.559 100 S N 1.603 117.301 115.700 -0.004 0.000 2.372 100 S HA -0.136 4.338 4.470 0.006 0.000 0.227 100 S C 1.458 176.057 174.600 -0.002 0.000 1.044 100 S CA 2.315 60.513 58.200 -0.003 0.000 1.050 100 S CB -0.153 63.045 63.200 -0.002 0.000 0.901 100 S HN 0.753 nan 8.310 nan 0.000 0.447 101 G N 0.949 109.748 108.800 -0.003 0.000 4.912 101 G HA2 0.549 4.512 3.960 0.006 0.000 0.307 101 G HA3 0.549 4.512 3.960 0.006 0.000 0.307 101 G C -0.754 174.145 174.900 -0.002 0.000 1.381 101 G CA -0.455 44.644 45.100 -0.002 0.000 1.057 101 G HN 0.383 nan 8.290 nan 0.000 0.593 102 L N 0.816 122.037 121.223 -0.003 0.000 2.346 102 L HA 0.472 4.815 4.340 0.006 0.000 0.274 102 L C -2.181 174.689 176.870 -0.000 0.000 1.007 102 L CA -2.142 52.696 54.840 -0.003 0.000 0.818 102 L CB 2.599 44.653 42.059 -0.008 0.000 1.284 102 L HN 0.029 nan 8.230 nan 0.000 0.424 103 P HA 0.253 nan 4.420 nan 0.000 0.276 103 P C -0.761 176.543 177.300 0.006 0.000 1.253 103 P CA -0.279 62.824 63.100 0.005 0.000 0.766 103 P CB 0.998 32.702 31.700 0.008 0.000 0.845 104 A N 3.703 126.526 122.820 0.006 0.000 2.354 104 A HA 0.336 4.659 4.320 0.006 0.000 0.269 104 A C 1.011 178.601 177.584 0.009 0.000 1.109 104 A CA -0.416 51.624 52.037 0.007 0.000 0.800 104 A CB -0.094 18.909 19.000 0.005 0.000 1.045 104 A HN 0.670 nan 8.150 nan 0.000 0.489 105 R N -0.801 119.706 120.500 0.011 0.000 3.997 105 R HA -0.193 4.150 4.340 0.006 0.000 0.431 105 R C -0.406 175.902 176.300 0.014 0.000 1.066 105 R CA 1.310 57.417 56.100 0.012 0.000 1.382 105 R CB -1.870 28.435 30.300 0.008 0.000 1.978 105 R HN 0.680 nan 8.270 nan 0.000 0.550 106 L N 2.934 124.166 121.223 0.015 0.000 2.433 106 L HA 0.041 4.384 4.340 0.006 0.000 0.275 106 L C 0.998 177.883 176.870 0.024 0.000 1.128 106 L CA 0.493 55.344 54.840 0.018 0.000 0.875 106 L CB 0.604 42.674 42.059 0.018 0.000 1.171 106 L HN 0.122 nan 8.230 nan 0.000 0.463 107 Q N 2.606 122.422 119.800 0.026 0.000 2.392 107 Q HA 0.328 4.672 4.340 0.006 0.000 0.262 107 Q C -0.363 175.659 176.000 0.037 0.000 1.003 107 Q CA -0.158 55.665 55.803 0.033 0.000 0.888 107 Q CB 1.639 30.390 28.738 0.023 0.000 1.260 107 Q HN 0.551 nan 8.270 nan 0.000 0.435 108 V N -1.738 118.202 119.914 0.043 0.000 3.040 108 V HA 0.569 4.692 4.120 0.006 0.000 0.312 108 V C -0.938 175.143 176.094 -0.021 0.000 1.115 108 V CA -1.248 61.060 62.300 0.013 0.000 0.998 108 V CB 1.885 33.709 31.823 0.002 0.000 1.042 108 V HN 0.955 nan 8.190 nan 0.000 0.433 109 c N 3.219 121.711 118.600 -0.181 0.000 2.251 109 c HA 0.839 5.413 4.570 0.006 0.000 0.323 109 c C 1.001 174.940 174.090 -0.253 0.000 1.241 109 c CA 0.390 56.518 56.329 -0.336 0.000 1.601 109 c CB -0.703 41.252 42.510 -0.924 0.000 2.251 109 c HN 1.448 nan 8.230 nan 0.000 0.488 110 G N 4.116 112.902 108.800 -0.023 0.000 2.503 110 G HA2 0.339 4.303 3.960 0.006 0.000 0.257 110 G HA3 0.339 4.303 3.960 0.006 0.000 0.257 110 G C 0.991 175.869 174.900 -0.038 0.000 1.214 110 G CA 0.365 45.478 45.100 0.022 0.000 0.839 110 G HN 1.298 nan 8.290 nan 0.000 0.559 111 S N 0.236 115.921 115.700 -0.025 0.000 2.488 111 S HA -0.189 4.284 4.470 0.006 0.000 0.246 111 S C 1.407 176.031 174.600 0.041 0.000 0.992 111 S CA 1.616 59.819 58.200 0.006 0.000 0.963 111 S CB -0.157 63.055 63.200 0.021 0.000 0.754 111 S HN 0.696 nan 8.310 nan 0.000 0.519 112 D N 0.268 120.701 120.400 0.055 0.000 2.340 112 D HA 0.237 4.880 4.640 0.006 0.000 0.220 112 D C 1.394 177.712 176.300 0.031 0.000 1.039 112 D CA 0.518 54.560 54.000 0.069 0.000 0.866 112 D CB -0.818 40.040 40.800 0.096 0.000 0.913 112 D HN 0.567 nan 8.370 nan 0.000 0.523 113 G N -0.486 108.301 108.800 -0.021 0.000 2.148 113 G HA2 -0.126 3.837 3.960 0.006 0.000 0.254 113 G HA3 -0.126 3.837 3.960 0.006 0.000 0.254 113 G C 0.373 175.222 174.900 -0.086 0.000 0.981 113 G CA 0.192 45.243 45.100 -0.083 0.000 0.670 113 G HN 0.856 nan 8.290 nan 0.000 0.528 114 A N -0.321 122.456 122.820 -0.072 0.000 2.312 114 A HA 0.883 5.207 4.320 0.006 0.000 0.328 114 A C 0.455 177.924 177.584 -0.193 0.000 1.158 114 A CA 0.710 52.643 52.037 -0.172 0.000 0.821 114 A CB 1.229 20.054 19.000 -0.292 0.000 1.170 114 A HN 1.583 nan 8.150 nan 0.000 0.490 115 T N 0.552 114.960 114.554 -0.244 0.000 2.845 115 T HA 0.607 4.960 4.350 0.006 0.000 0.288 115 T C -0.947 173.567 174.700 -0.311 0.000 0.980 115 T CA -0.014 61.986 62.100 -0.166 0.000 1.071 115 T CB -0.037 68.773 68.868 -0.095 0.000 0.941 115 T HN 0.363 nan 8.240 nan 0.000 0.487 116 Y N 2.258 122.516 120.300 -0.069 0.000 2.509 116 Y HA 0.498 5.051 4.550 0.005 0.000 0.341 116 Y C 1.616 177.492 175.900 -0.041 0.000 1.038 116 Y CA -1.319 56.748 58.100 -0.054 0.000 1.089 116 Y CB 1.647 40.072 38.460 -0.057 0.000 1.241 116 Y HN 0.664 nan 8.280 nan 0.000 0.468 117 R N 0.539 121.103 120.500 0.107 0.000 2.159 117 R HA -0.115 4.229 4.340 0.006 0.000 0.237 117 R C -0.890 175.443 176.300 0.055 0.000 1.131 117 R CA 1.953 58.085 56.100 0.054 0.000 0.982 117 R CB -0.067 30.254 30.300 0.036 0.000 0.868 117 R HN 0.959 nan 8.270 nan 0.000 0.453 118 D N -3.851 116.594 120.400 0.074 0.000 2.710 118 D HA -0.047 4.596 4.640 0.006 0.000 0.276 118 D C -0.261 176.052 176.300 0.022 0.000 1.267 118 D CA -0.699 53.325 54.000 0.041 0.000 0.772 118 D CB 0.348 41.161 40.800 0.023 0.000 1.299 118 D HN -0.108 nan 8.370 nan 0.000 0.421 119 E N -0.428 119.768 120.200 -0.007 0.000 2.171 119 E HA -0.267 4.086 4.350 0.006 0.000 0.197 119 E C 1.513 178.075 176.600 -0.064 0.000 0.997 119 E CA 1.752 58.123 56.400 -0.048 0.000 0.810 119 E CB -0.002 29.676 29.700 -0.037 0.000 0.738 119 E HN 0.499 nan 8.360 nan 0.000 0.467 120 c N 1.190 119.771 118.600 -0.032 0.000 2.413 120 c HA -0.131 4.442 4.570 0.006 0.000 0.276 120 c C 2.445 176.512 174.090 -0.038 0.000 1.236 120 c CA 1.186 57.497 56.329 -0.030 0.000 1.735 120 c CB -0.860 41.643 42.510 -0.011 0.000 2.031 120 c HN 0.486 nan 8.230 nan 0.000 0.474 121 E N 0.427 120.620 120.200 -0.012 0.000 2.118 121 E HA -0.210 4.143 4.350 0.006 0.000 0.195 121 E C 2.043 178.582 176.600 -0.101 0.000 0.992 121 E CA 1.232 57.641 56.400 0.015 0.000 0.804 121 E CB -0.860 28.912 29.700 0.120 0.000 0.741 121 E HN 0.788 nan 8.360 nan 0.000 0.458 122 L N 1.129 122.187 121.223 -0.275 0.000 2.012 122 L HA -0.204 4.139 4.340 0.006 0.000 0.210 122 L C 2.502 179.164 176.870 -0.348 0.000 1.073 122 L CA 1.441 55.893 54.840 -0.646 0.000 0.748 122 L CB -0.046 41.632 42.059 -0.635 0.000 0.891 122 L HN -0.002 nan 8.230 nan 0.000 0.431 123 R N 0.209 120.595 120.500 -0.190 0.000 2.096 123 R HA -0.191 4.153 4.340 0.006 0.000 0.240 123 R C 2.255 178.504 176.300 -0.084 0.000 1.139 123 R CA 1.551 57.583 56.100 -0.113 0.000 0.952 123 R CB -1.234 29.024 30.300 -0.070 0.000 0.854 123 R HN 0.555 nan 8.270 nan 0.000 0.436 124 A N 1.445 124.224 122.820 -0.068 0.000 1.908 124 A HA -0.083 4.241 4.320 0.006 0.000 0.218 124 A C 2.442 180.009 177.584 -0.028 0.000 1.181 124 A CA 1.921 53.938 52.037 -0.032 0.000 0.627 124 A CB -0.564 18.429 19.000 -0.012 0.000 0.818 124 A HN 0.397 nan 8.150 nan 0.000 0.445 125 A N -0.381 122.403 122.820 -0.061 0.000 1.969 125 A HA -0.087 4.237 4.320 0.006 0.000 0.218 125 A C 2.191 179.754 177.584 -0.035 0.000 1.169 125 A CA 1.598 53.608 52.037 -0.045 0.000 0.635 125 A CB -0.448 18.536 19.000 -0.027 0.000 0.810 125 A HN 0.612 nan 8.150 nan 0.000 0.445 126 R N -0.424 120.038 120.500 -0.063 0.000 2.070 126 R HA -0.185 4.159 4.340 0.006 0.000 0.233 126 R C 2.301 178.624 176.300 0.038 0.000 1.137 126 R CA 1.975 58.077 56.100 0.002 0.000 0.945 126 R CB -1.100 29.174 30.300 -0.043 0.000 0.845 126 R HN 0.533 nan 8.270 nan 0.000 0.430 127 c N 1.423 120.029 118.600 0.009 0.000 2.403 127 c HA -0.028 4.545 4.570 0.006 0.000 0.279 127 c C 1.881 175.996 174.090 0.041 0.000 1.269 127 c CA 0.759 57.099 56.329 0.017 0.000 1.774 127 c CB -1.151 41.361 42.510 0.004 0.000 1.993 127 c HN 0.455 nan 8.230 nan 0.000 0.496 128 R N 0.318 120.853 120.500 0.058 0.000 3.385 128 R HA 0.240 4.583 4.340 0.006 0.000 0.236 128 R C 1.312 177.708 176.300 0.159 0.000 1.663 128 R CA 0.646 56.797 56.100 0.085 0.000 1.444 128 R CB -0.768 29.574 30.300 0.070 0.000 1.218 128 R HN 0.789 nan 8.270 nan 0.000 0.575 129 G N 0.578 109.452 108.800 0.123 0.000 2.142 129 G HA2 -0.251 3.712 3.960 0.006 0.000 0.225 129 G HA3 -0.251 3.712 3.960 0.006 0.000 0.225 129 G C -0.508 174.383 174.900 -0.014 0.000 1.015 129 G CA -0.383 44.759 45.100 0.069 0.000 0.716 129 G HN 0.542 nan 8.290 nan 0.000 0.508 130 H N -0.192 118.878 119.070 -0.001 0.000 2.336 130 H HA 0.368 4.927 4.556 0.005 0.000 0.230 130 H C -1.479 173.840 175.328 -0.015 0.000 1.426 130 H CA -1.164 54.883 56.048 -0.002 0.000 1.359 130 H CB 1.353 31.119 29.762 0.006 0.000 1.555 130 H HN 0.174 nan 8.280 nan 0.000 0.512 131 P HA -0.081 nan 4.420 nan 0.000 0.230 131 P C 0.373 177.678 177.300 0.009 0.000 1.158 131 P CA 0.897 64.003 63.100 0.010 0.000 0.769 131 P CB 0.692 32.386 31.700 -0.009 0.000 0.807 132 D N -0.547 119.863 120.400 0.017 0.000 2.349 132 D HA 0.039 4.682 4.640 0.006 0.000 0.215 132 D C 0.774 177.089 176.300 0.024 0.000 1.016 132 D CA -0.019 53.991 54.000 0.017 0.000 0.870 132 D CB 0.054 40.863 40.800 0.015 0.000 0.917 132 D HN 0.176 nan 8.370 nan 0.000 0.524 133 L N 1.769 123.014 121.223 0.036 0.000 2.410 133 L HA 0.133 4.477 4.340 0.006 0.000 0.273 133 L C 0.180 177.021 176.870 -0.050 0.000 1.144 133 L CA 0.242 55.084 54.840 0.003 0.000 0.863 133 L CB 0.485 42.540 42.059 -0.007 0.000 1.140 133 L HN -0.114 nan 8.230 nan 0.000 0.463 134 S N 2.936 118.603 115.700 -0.055 0.000 2.685 134 S HA 0.611 5.084 4.470 0.006 0.000 0.282 134 S C -0.781 173.773 174.600 -0.077 0.000 1.159 134 S CA -1.017 57.144 58.200 -0.064 0.000 0.833 134 S CB 1.139 64.320 63.200 -0.031 0.000 1.151 134 S HN 0.321 nan 8.310 nan 0.000 0.485 135 V N 2.505 122.378 119.914 -0.068 0.000 2.397 135 V HA 0.170 4.293 4.120 0.006 0.000 0.262 135 V C 1.326 177.393 176.094 -0.046 0.000 1.047 135 V CA -0.024 62.236 62.300 -0.068 0.000 1.003 135 V CB 0.159 31.954 31.823 -0.046 0.000 1.037 135 V HN 0.961 nan 8.190 nan 0.000 0.480 136 M N 5.886 125.431 119.600 -0.092 0.000 2.098 136 M HA 0.081 4.564 4.480 0.006 0.000 0.262 136 M C 0.189 176.519 176.300 0.050 0.000 1.072 136 M CA 1.681 56.950 55.300 -0.052 0.000 1.133 136 M CB 0.330 32.860 32.600 -0.117 0.000 1.344 136 M HN 0.728 nan 8.290 nan 0.000 0.414 137 Y N -2.267 118.040 120.300 0.012 0.000 2.609 137 Y HA 0.597 5.150 4.550 0.005 0.000 0.336 137 Y C -1.036 174.874 175.900 0.017 0.000 1.129 137 Y CA -2.006 56.102 58.100 0.014 0.000 1.040 137 Y CB 0.330 38.798 38.460 0.013 0.000 1.310 137 Y HN -0.168 nan 8.280 nan 0.000 0.460 138 R N 1.566 122.199 120.500 0.222 0.000 2.694 138 R HA 0.492 4.836 4.340 0.006 0.000 0.268 138 R C 0.587 177.005 176.300 0.197 0.000 1.061 138 R CA 0.697 56.882 56.100 0.141 0.000 1.133 138 R CB 0.050 30.411 30.300 0.101 0.000 1.020 138 R HN 1.338 nan 8.270 nan 0.000 0.475 139 G N 1.078 109.946 108.800 0.114 0.000 2.829 139 G HA2 -0.295 3.669 3.960 0.006 0.000 0.628 139 G HA3 -0.295 3.669 3.960 0.006 0.000 0.628 139 G C -0.386 174.579 174.900 0.110 0.000 1.412 139 G CA -0.023 45.144 45.100 0.111 0.000 0.864 139 G HN 0.819 nan 8.290 nan 0.000 0.544 140 R N -0.570 119.982 120.500 0.087 0.000 2.698 140 R HA 0.309 4.652 4.340 0.006 0.000 0.266 140 R C 0.798 177.175 176.300 0.128 0.000 1.026 140 R CA 0.165 56.302 56.100 0.061 0.000 1.102 140 R CB -0.251 30.071 30.300 0.037 0.000 0.978 140 R HN 0.740 nan 8.270 nan 0.000 0.436 141 c N 3.972 122.597 118.600 0.042 0.000 2.634 141 c HA 0.170 4.744 4.570 0.006 0.000 0.417 141 c C 0.476 174.664 174.090 0.164 0.000 1.334 141 c CA -0.182 56.200 56.329 0.088 0.000 1.829 141 c CB -0.422 42.063 42.510 -0.042 0.000 2.665 141 c HN 0.703 nan 8.230 nan 0.000 0.614 142 R N 1.846 122.499 120.500 0.255 0.000 2.873 142 R HA 0.564 4.908 4.340 0.006 0.000 0.264 142 R C 0.536 176.888 176.300 0.086 0.000 1.026 142 R CA -0.509 55.674 56.100 0.139 0.000 1.002 142 R CB 0.792 31.149 30.300 0.096 0.000 1.174 142 R HN 0.672 nan 8.270 nan 0.000 0.488 143 K N -0.341 120.094 120.400 0.059 0.000 2.372 143 K HA 0.163 4.486 4.320 0.006 0.000 0.200 143 K C 0.476 177.093 176.600 0.030 0.000 1.022 143 K CA 0.609 56.921 56.287 0.042 0.000 1.125 143 K CB 0.135 32.656 32.500 0.036 0.000 0.855 143 K HN 0.717 nan 8.250 nan 0.000 0.524 144 S N -2.685 113.025 115.700 0.017 0.000 2.615 144 S HA 0.267 4.740 4.470 0.006 0.000 0.269 144 S C 0.479 175.045 174.600 -0.056 0.000 1.161 144 S CA 0.012 58.205 58.200 -0.012 0.000 0.817 144 S CB 1.076 64.264 63.200 -0.021 0.000 1.131 144 S HN 0.189 nan 8.310 nan 0.000 0.467 145 c N 1.116 119.671 118.600 -0.074 0.000 2.500 145 c HA 0.174 4.748 4.570 0.006 0.000 0.273 145 c C 2.512 176.510 174.090 -0.154 0.000 1.428 145 c CA 0.961 57.221 56.329 -0.115 0.000 1.766 145 c CB -1.585 40.879 42.510 -0.077 0.000 1.817 145 c HN 1.075 nan 8.230 nan 0.000 0.543 146 E N 1.311 121.397 120.200 -0.189 0.000 2.108 146 E HA -0.240 4.114 4.350 0.006 0.000 0.203 146 E C 1.592 177.935 176.600 -0.428 0.000 1.022 146 E CA 1.821 58.014 56.400 -0.346 0.000 0.823 146 E CB -0.244 29.159 29.700 -0.495 0.000 0.744 146 E HN 0.689 nan 8.360 nan 0.000 0.456 147 H N -1.577 117.448 119.070 -0.074 0.000 2.755 147 H HA 0.271 4.831 4.556 0.006 0.000 0.273 147 H C -0.326 174.927 175.328 -0.125 0.000 1.055 147 H CA -0.026 55.979 56.048 -0.072 0.000 1.191 147 H CB 0.324 30.060 29.762 -0.043 0.000 1.536 147 H HN -0.030 nan 8.280 nan 0.000 0.529 148 V N 2.652 122.478 119.914 -0.147 0.000 2.488 148 V HA 0.049 4.173 4.120 0.006 0.000 0.277 148 V C 0.442 176.406 176.094 -0.218 0.000 1.046 148 V CA -0.287 61.795 62.300 -0.363 0.000 0.986 148 V CB 1.728 33.141 31.823 -0.684 0.000 0.989 148 V HN -0.051 nan 8.190 nan 0.000 0.475 149 V N 4.976 124.801 119.914 -0.149 0.000 2.328 149 V HA 0.261 4.385 4.120 0.006 0.000 0.278 149 V C 0.090 176.176 176.094 -0.013 0.000 1.021 149 V CA -0.528 61.742 62.300 -0.050 0.000 0.838 149 V CB 1.127 32.953 31.823 0.005 0.000 0.999 149 V HN 0.972 nan 8.190 nan 0.000 0.447 150 c N 7.803 126.397 118.600 -0.011 0.000 2.435 150 c HA 0.427 5.001 4.570 0.006 0.000 0.375 150 c C -1.579 172.537 174.090 0.044 0.000 1.281 150 c CA -1.167 55.185 56.329 0.038 0.000 1.963 150 c CB 0.395 42.922 42.510 0.029 0.000 2.490 150 c HN 0.674 nan 8.230 nan 0.000 0.557 151 P HA 0.068 nan 4.420 nan 0.000 0.265 151 P C -0.100 177.223 177.300 0.039 0.000 1.193 151 P CA 0.142 63.269 63.100 0.045 0.000 0.765 151 P CB 0.474 32.202 31.700 0.047 0.000 0.823 152 R N 4.011 124.531 120.500 0.034 0.000 2.640 152 R HA 0.059 4.402 4.340 0.006 0.000 0.270 152 R C -1.249 175.071 176.300 0.033 0.000 1.024 152 R CA -0.709 55.411 56.100 0.035 0.000 1.085 152 R CB 0.014 30.332 30.300 0.031 0.000 0.963 152 R HN 0.429 nan 8.270 nan 0.000 0.426 153 P HA 0.133 nan 4.420 nan 0.000 0.241 153 P C -1.012 176.317 177.300 0.049 0.000 1.783 153 P CA -0.122 63.008 63.100 0.048 0.000 1.052 153 P CB 0.521 32.253 31.700 0.053 0.000 1.594 154 Q N 0.160 119.982 119.800 0.037 0.000 2.312 154 Q HA 0.452 4.795 4.340 0.006 0.000 0.236 154 Q C -0.135 175.877 176.000 0.020 0.000 0.965 154 Q CA -0.113 55.703 55.803 0.023 0.000 0.894 154 Q CB 0.909 29.666 28.738 0.031 0.000 1.225 154 Q HN 0.096 nan 8.270 nan 0.000 0.478 155 S N 0.239 115.930 115.700 -0.014 0.000 2.503 155 S HA 0.309 4.782 4.470 0.006 0.000 0.301 155 S C -0.929 173.661 174.600 -0.016 0.000 1.087 155 S CA -0.797 57.391 58.200 -0.020 0.000 1.042 155 S CB 1.464 64.606 63.200 -0.097 0.000 1.043 155 S HN 0.699 nan 8.310 nan 0.000 0.489 156 c N 4.127 122.720 118.600 -0.011 0.000 2.527 156 c HA 0.757 5.330 4.570 0.006 0.000 0.396 156 c C 0.242 174.330 174.090 -0.003 0.000 1.289 156 c CA -0.112 56.211 56.329 -0.011 0.000 2.047 156 c CB -1.437 41.038 42.510 -0.059 0.000 2.568 156 c HN 0.743 nan 8.230 nan 0.000 0.573 157 V N 5.422 125.356 119.914 0.033 0.000 3.141 157 V HA 0.917 5.040 4.120 0.006 0.000 0.312 157 V C -0.415 175.734 176.094 0.092 0.000 1.157 157 V CA -0.496 61.822 62.300 0.030 0.000 1.041 157 V CB 1.294 33.111 31.823 -0.010 0.000 1.071 157 V HN 1.066 nan 8.190 nan 0.000 0.441 158 V N -0.167 119.788 119.914 0.068 0.000 2.769 158 V HA 0.835 4.959 4.120 0.006 0.000 0.312 158 V C -0.381 175.759 176.094 0.077 0.000 1.061 158 V CA -0.303 62.062 62.300 0.108 0.000 0.931 158 V CB 1.330 33.191 31.823 0.063 0.000 1.010 158 V HN 1.201 nan 8.190 nan 0.000 0.433 159 D N 3.172 123.641 120.400 0.115 0.000 2.469 159 D HA 0.166 4.809 4.640 0.006 0.000 0.278 159 D C 1.280 177.601 176.300 0.035 0.000 1.231 159 D CA 0.006 54.030 54.000 0.040 0.000 1.075 159 D CB 0.253 41.081 40.800 0.048 0.000 1.121 159 D HN 0.608 nan 8.370 nan 0.000 0.571 160 Q N -0.912 118.900 119.800 0.019 0.000 2.364 160 Q HA -0.106 4.237 4.340 0.006 0.000 0.207 160 Q C 1.073 177.090 176.000 0.028 0.000 0.970 160 Q CA 1.397 57.211 55.803 0.018 0.000 0.888 160 Q CB -0.939 27.805 28.738 0.009 0.000 0.951 160 Q HN 0.483 nan 8.270 nan 0.000 0.469 161 T N -0.149 114.431 114.554 0.044 0.000 3.081 161 T HA 0.237 4.590 4.350 0.006 0.000 0.255 161 T C 1.076 175.803 174.700 0.046 0.000 1.113 161 T CA 1.036 63.163 62.100 0.045 0.000 1.082 161 T CB -0.184 68.719 68.868 0.058 0.000 0.939 161 T HN 0.704 nan 8.240 nan 0.000 0.506 162 G N 1.690 110.521 108.800 0.052 0.000 2.199 162 G HA2 -0.282 3.681 3.960 0.006 0.000 0.254 162 G HA3 -0.282 3.681 3.960 0.006 0.000 0.254 162 G C 0.463 175.398 174.900 0.059 0.000 0.982 162 G CA 0.430 45.559 45.100 0.047 0.000 0.632 162 G HN 0.856 nan 8.290 nan 0.000 0.529 163 S N 0.036 115.782 115.700 0.078 0.000 2.617 163 S HA 0.807 5.280 4.470 0.006 0.000 0.269 163 S C 0.298 174.953 174.600 0.092 0.000 1.292 163 S CA 0.480 58.718 58.200 0.063 0.000 1.010 163 S CB 2.118 65.335 63.200 0.029 0.000 0.944 163 S HN 1.884 nan 8.310 nan 0.000 0.536 164 A N 2.160 124.998 122.820 0.030 0.000 2.312 164 A HA 0.654 4.978 4.320 0.006 0.000 0.326 164 A C -0.283 177.300 177.584 -0.003 0.000 1.172 164 A CA -0.740 51.337 52.037 0.067 0.000 0.821 164 A CB 0.443 19.450 19.000 0.012 0.000 1.166 164 A HN 0.956 nan 8.150 nan 0.000 0.493 165 H N 0.033 119.180 119.070 0.129 0.000 2.717 165 H HA 0.322 4.882 4.556 0.007 0.000 0.366 165 H C -1.099 174.296 175.328 0.113 0.000 1.132 165 H CA -0.445 55.691 56.048 0.148 0.000 1.180 165 H CB 1.873 31.677 29.762 0.069 0.000 1.678 165 H HN 0.678 nan 8.280 nan 0.000 0.537 166 c N 3.376 122.134 118.600 0.262 0.000 2.307 166 c HA 0.501 5.074 4.570 0.006 0.000 0.340 166 c C 0.591 174.747 174.090 0.110 0.000 1.275 166 c CA -0.547 55.876 56.329 0.158 0.000 1.811 166 c CB -0.275 42.342 42.510 0.179 0.000 2.372 166 c HN 0.570 nan 8.230 nan 0.000 0.531 167 V N 2.119 122.059 119.914 0.043 0.000 3.181 167 V HA 0.821 4.945 4.120 0.006 0.000 0.308 167 V C -0.945 175.121 176.094 -0.045 0.000 1.214 167 V CA -0.669 61.628 62.300 -0.004 0.000 1.053 167 V CB 1.764 33.562 31.823 -0.041 0.000 1.069 167 V HN 0.409 nan 8.190 nan 0.000 0.441 168 V N 1.156 121.033 119.914 -0.062 0.000 2.311 168 V HA 0.380 4.503 4.120 0.006 0.000 0.275 168 V C 0.301 176.310 176.094 -0.142 0.000 1.022 168 V CA -0.321 61.933 62.300 -0.076 0.000 0.830 168 V CB 0.552 32.353 31.823 -0.036 0.000 1.012 168 V HN 1.096 nan 8.190 nan 0.000 0.452 169 c N 4.380 122.821 118.600 -0.265 0.000 2.595 169 c HA 0.327 4.901 4.570 0.006 0.000 0.384 169 c C 1.175 175.139 174.090 -0.209 0.000 1.289 169 c CA -0.674 55.395 56.329 -0.435 0.000 2.372 169 c CB 0.188 41.972 42.510 -1.211 0.000 2.593 169 c HN 0.865 nan 8.230 nan 0.000 0.639 170 R N 1.565 121.990 120.500 -0.125 0.000 2.399 170 R HA 0.232 4.576 4.340 0.006 0.000 0.324 170 R C 0.858 177.253 176.300 0.158 0.000 1.030 170 R CA 0.324 56.429 56.100 0.008 0.000 0.984 170 R CB 0.230 30.524 30.300 -0.010 0.000 0.961 170 R HN 0.949 nan 8.270 nan 0.000 0.433 171 A N 4.911 127.821 122.820 0.149 0.000 1.872 171 A HA 0.037 4.360 4.320 0.006 0.000 0.214 171 A C 0.987 178.628 177.584 0.094 0.000 1.187 171 A CA 1.067 53.214 52.037 0.183 0.000 0.614 171 A CB -0.271 18.805 19.000 0.127 0.000 0.826 171 A HN 0.803 nan 8.150 nan 0.000 0.442 172 A N 0.561 123.412 122.820 0.051 0.000 2.483 172 A HA 0.469 4.792 4.320 0.006 0.000 0.238 172 A C -2.318 175.266 177.584 0.001 0.000 1.070 172 A CA -0.969 51.080 52.037 0.019 0.000 0.770 172 A CB -0.634 18.370 19.000 0.008 0.000 1.008 172 A HN 0.276 nan 8.150 nan 0.000 0.497 173 P HA 0.111 nan 4.420 nan 0.000 0.265 173 P C -0.619 176.633 177.300 -0.081 0.000 1.193 173 P CA -0.084 62.999 63.100 -0.029 0.000 0.765 173 P CB 0.181 31.883 31.700 0.004 0.000 0.823 174 c N 6.482 124.948 118.600 -0.224 0.000 2.585 174 c HA 0.203 4.776 4.570 0.006 0.000 0.406 174 c C -1.711 172.304 174.090 -0.125 0.000 1.312 174 c CA -0.846 55.271 56.329 -0.354 0.000 1.924 174 c CB -0.655 41.263 42.510 -0.986 0.000 2.578 174 c HN 0.537 nan 8.230 nan 0.000 0.580 175 P HA 0.098 nan 4.420 nan 0.000 0.265 175 P C -0.570 176.827 177.300 0.163 0.000 1.193 175 P CA 0.034 63.175 63.100 0.067 0.000 0.765 175 P CB 0.254 31.978 31.700 0.039 0.000 0.823 176 V N 6.241 126.236 119.914 0.134 0.000 2.446 176 V HA 0.098 4.222 4.120 0.006 0.000 0.276 176 V C -1.698 174.441 176.094 0.075 0.000 1.030 176 V CA -1.093 61.275 62.300 0.114 0.000 1.033 176 V CB -0.311 31.552 31.823 0.067 0.000 0.993 176 V HN 0.590 nan 8.190 nan 0.000 0.477 177 P HA 0.187 nan 4.420 nan 0.000 0.268 177 P C 0.916 178.234 177.300 0.030 0.000 1.204 177 P CA 0.105 63.233 63.100 0.048 0.000 0.768 177 P CB 0.800 32.527 31.700 0.044 0.000 0.842 178 S N 0.884 116.599 115.700 0.026 0.000 2.354 178 S HA -0.089 4.384 4.470 0.006 0.000 0.219 178 S C 1.011 175.619 174.600 0.014 0.000 1.035 178 S CA 1.583 59.794 58.200 0.019 0.000 1.037 178 S CB -0.398 62.812 63.200 0.017 0.000 0.956 178 S HN 0.774 nan 8.310 nan 0.000 0.428 179 S N 1.333 117.041 115.700 0.014 0.000 2.621 179 S HA 0.681 5.155 4.470 0.006 0.000 0.302 179 S C -2.881 171.726 174.600 0.012 0.000 1.093 179 S CA -1.530 56.677 58.200 0.011 0.000 1.017 179 S CB 1.140 64.346 63.200 0.011 0.000 1.077 179 S HN -0.007 nan 8.310 nan 0.000 0.517 180 P HA 0.545 nan 4.420 nan 0.000 0.282 180 P C 0.951 178.258 177.300 0.013 0.000 1.286 180 P CA 0.419 63.524 63.100 0.009 0.000 0.777 180 P CB -0.156 31.548 31.700 0.006 0.000 1.184 181 G N -1.506 107.303 108.800 0.014 0.000 2.179 181 G HA2 -0.223 3.740 3.960 0.006 0.000 0.220 181 G HA3 -0.223 3.740 3.960 0.006 0.000 0.220 181 G C 0.715 175.629 174.900 0.023 0.000 0.990 181 G CA 0.023 45.135 45.100 0.019 0.000 0.646 181 G HN 0.529 nan 8.290 nan 0.000 0.517 182 Q N -0.052 119.761 119.800 0.023 0.000 2.247 182 Q HA 0.208 4.552 4.340 0.006 0.000 0.211 182 Q C 0.187 176.206 176.000 0.032 0.000 0.861 182 Q CA -0.049 55.772 55.803 0.030 0.000 0.949 182 Q CB 0.426 29.185 28.738 0.036 0.000 1.115 182 Q HN 0.659 nan 8.270 nan 0.000 0.507 183 E N 1.076 121.289 120.200 0.021 0.000 2.413 183 E HA 0.119 4.472 4.350 0.006 0.000 0.263 183 E C -0.801 175.813 176.600 0.024 0.000 1.015 183 E CA 0.618 57.027 56.400 0.015 0.000 0.916 183 E CB 0.525 30.224 29.700 -0.002 0.000 0.947 183 E HN 0.120 nan 8.360 nan 0.000 0.440 184 L N 1.871 123.118 121.223 0.039 0.000 2.381 184 L HA 0.437 4.781 4.340 0.006 0.000 0.268 184 L C -0.850 176.017 176.870 -0.006 0.000 0.997 184 L CA -1.195 53.663 54.840 0.030 0.000 0.818 184 L CB 1.940 44.046 42.059 0.079 0.000 1.310 184 L HN 0.574 nan 8.230 nan 0.000 0.416 185 c N 2.581 121.094 118.600 -0.144 0.000 2.239 185 c HA 0.726 5.300 4.570 0.006 0.000 0.325 185 c C 0.927 174.959 174.090 -0.097 0.000 1.231 185 c CA -0.471 55.724 56.329 -0.223 0.000 1.652 185 c CB -0.509 41.629 42.510 -0.620 0.000 2.284 185 c HN 0.901 nan 8.230 nan 0.000 0.499 186 G N 4.993 113.823 108.800 0.050 0.000 2.476 186 G HA2 0.161 4.125 3.960 0.006 0.000 0.269 186 G HA3 0.161 4.125 3.960 0.006 0.000 0.269 186 G C 0.774 175.705 174.900 0.052 0.000 1.195 186 G CA -0.316 44.859 45.100 0.125 0.000 0.843 186 G HN 0.839 nan 8.290 nan 0.000 0.545 187 N N 1.049 119.780 118.700 0.052 0.000 2.258 187 N HA -0.155 4.588 4.740 0.006 0.000 0.187 187 N C 1.784 177.319 175.510 0.041 0.000 1.012 187 N CA 1.267 54.341 53.050 0.040 0.000 0.870 187 N CB -0.032 38.478 38.487 0.038 0.000 0.977 187 N HN 0.706 nan 8.380 nan 0.000 0.434 188 N N 0.730 119.468 118.700 0.062 0.000 2.515 188 N HA -0.110 4.633 4.740 0.006 0.000 0.191 188 N C -0.038 175.483 175.510 0.018 0.000 1.182 188 N CA 0.231 53.313 53.050 0.052 0.000 0.879 188 N CB -0.578 37.963 38.487 0.089 0.000 0.984 188 N HN -0.012 nan 8.380 nan 0.000 0.453 189 N N -1.067 117.634 118.700 0.001 0.000 2.780 189 N HA -0.154 4.589 4.740 0.006 0.000 0.248 189 N C -1.651 173.808 175.510 -0.086 0.000 1.102 189 N CA 0.534 53.565 53.050 -0.031 0.000 0.697 189 N CB -1.462 37.016 38.487 -0.015 0.000 1.028 189 N HN 0.165 nan 8.380 nan 0.000 0.554 190 V N 0.547 120.374 119.914 -0.145 0.000 2.540 190 V HA 0.453 4.577 4.120 0.006 0.000 0.302 190 V C 0.524 176.334 176.094 -0.473 0.000 1.035 190 V CA -0.619 61.477 62.300 -0.341 0.000 0.873 190 V CB 2.015 33.545 31.823 -0.488 0.000 0.992 190 V HN 0.191 nan 8.190 nan 0.000 0.428 191 T N 4.995 119.306 114.554 -0.406 0.000 2.729 191 T HA 0.470 4.823 4.350 0.006 0.000 0.296 191 T C -0.681 173.771 174.700 -0.413 0.000 0.928 191 T CA 0.229 62.147 62.100 -0.304 0.000 1.045 191 T CB -0.168 68.598 68.868 -0.170 0.000 0.902 191 T HN 0.418 nan 8.240 nan 0.000 0.500 192 Y N 2.431 122.696 120.300 -0.059 0.000 2.342 192 Y HA 0.360 4.913 4.550 0.005 0.000 0.334 192 Y C 1.546 177.384 175.900 -0.103 0.000 1.067 192 Y CA -1.143 56.920 58.100 -0.062 0.000 1.128 192 Y CB 0.871 39.333 38.460 0.003 0.000 1.200 192 Y HN 0.624 nan 8.280 nan 0.000 0.464 193 I N -0.574 119.943 120.570 -0.088 0.000 3.684 193 I HA 0.211 4.384 4.170 0.006 0.000 0.304 193 I C 0.180 176.274 176.117 -0.039 0.000 1.278 193 I CA 0.249 61.467 61.300 -0.137 0.000 1.272 193 I CB 0.054 37.904 38.000 -0.250 0.000 1.029 193 I HN 0.400 nan 8.210 nan 0.000 0.458 194 S N -1.152 114.596 115.700 0.081 0.000 2.578 194 S HA 0.329 4.802 4.470 0.006 0.000 0.272 194 S C 0.372 175.077 174.600 0.176 0.000 1.145 194 S CA -0.173 58.129 58.200 0.170 0.000 0.835 194 S CB 1.490 64.849 63.200 0.264 0.000 1.104 194 S HN 0.061 nan 8.310 nan 0.000 0.458 195 S N 0.578 116.335 115.700 0.095 0.000 2.380 195 S HA -0.182 4.292 4.470 0.006 0.000 0.229 195 S C 2.146 176.759 174.600 0.022 0.000 1.043 195 S CA 1.783 60.007 58.200 0.040 0.000 1.038 195 S CB -1.040 62.172 63.200 0.019 0.000 0.872 195 S HN 0.882 nan 8.310 nan 0.000 0.456 196 c N 1.704 120.327 118.600 0.039 0.000 2.413 196 c HA -0.163 4.410 4.570 0.006 0.000 0.276 196 c C 2.410 176.463 174.090 -0.061 0.000 1.248 196 c CA 1.323 57.633 56.329 -0.032 0.000 1.742 196 c CB -1.512 40.958 42.510 -0.068 0.000 2.017 196 c HN 0.647 nan 8.230 nan 0.000 0.481 197 H N -0.238 118.832 119.070 -0.001 0.000 2.321 197 H HA -0.115 4.444 4.556 0.005 0.000 0.300 197 H C 2.286 177.524 175.328 -0.150 0.000 1.087 197 H CA 2.376 58.437 56.048 0.020 0.000 1.319 197 H CB -0.429 29.415 29.762 0.136 0.000 1.379 197 H HN 0.521 nan 8.280 nan 0.000 0.501 198 M N 0.368 119.853 119.600 -0.192 0.000 2.117 198 M HA -0.188 4.296 4.480 0.006 0.000 0.262 198 M C 1.982 178.067 176.300 -0.359 0.000 1.065 198 M CA 1.593 56.494 55.300 -0.665 0.000 1.114 198 M CB 0.117 32.432 32.600 -0.474 0.000 1.361 198 M HN 0.122 nan 8.290 nan 0.000 0.408 199 R N -0.453 119.939 120.500 -0.180 0.000 2.081 199 R HA -0.201 4.142 4.340 0.006 0.000 0.235 199 R C 2.337 178.574 176.300 -0.104 0.000 1.131 199 R CA 2.001 58.025 56.100 -0.128 0.000 0.960 199 R CB -0.525 29.719 30.300 -0.094 0.000 0.856 199 R HN 0.583 nan 8.270 nan 0.000 0.436 200 Q N 0.185 119.951 119.800 -0.058 0.000 2.050 200 Q HA -0.146 4.198 4.340 0.006 0.000 0.202 200 Q C 2.090 178.191 176.000 0.169 0.000 0.980 200 Q CA 1.644 57.486 55.803 0.064 0.000 0.840 200 Q CB -0.071 28.733 28.738 0.110 0.000 0.898 200 Q HN 0.394 nan 8.270 nan 0.000 0.424 201 A N -0.233 122.617 122.820 0.051 0.000 1.933 201 A HA -0.180 4.143 4.320 0.006 0.000 0.218 201 A C 2.165 179.770 177.584 0.035 0.000 1.175 201 A CA 1.959 54.038 52.037 0.069 0.000 0.628 201 A CB -0.825 18.147 19.000 -0.047 0.000 0.814 201 A HN 0.452 nan 8.150 nan 0.000 0.444 202 T N -1.433 113.080 114.554 -0.069 0.000 2.812 202 T HA -0.149 4.204 4.350 0.006 0.000 0.264 202 T C 1.952 176.619 174.700 -0.054 0.000 1.042 202 T CA 1.273 63.335 62.100 -0.063 0.000 1.140 202 T CB -0.694 68.113 68.868 -0.102 0.000 0.870 202 T HN 0.592 nan 8.240 nan 0.000 0.445 203 c N 0.654 119.190 118.600 -0.106 0.000 2.429 203 c HA -0.026 4.548 4.570 0.006 0.000 0.277 203 c C 2.336 176.296 174.090 -0.217 0.000 1.262 203 c CA 0.466 56.665 56.329 -0.217 0.000 1.733 203 c CB -1.581 40.705 42.510 -0.372 0.000 2.010 203 c HN 0.577 nan 8.230 nan 0.000 0.483 204 F N -0.065 119.872 119.950 -0.021 0.000 2.367 204 F HA 0.026 4.557 4.527 0.006 0.000 0.298 204 F C 2.006 177.803 175.800 -0.005 0.000 1.094 204 F CA 0.698 58.692 58.000 -0.009 0.000 1.409 204 F CB -0.453 38.545 39.000 -0.003 0.000 1.064 204 F HN 0.154 nan 8.300 nan 0.000 0.528 205 L N 0.386 121.704 121.223 0.158 0.000 2.131 205 L HA 0.072 4.415 4.340 0.006 0.000 0.210 205 L C 1.831 178.731 176.870 0.049 0.000 1.092 205 L CA 1.955 56.849 54.840 0.090 0.000 0.759 205 L CB -0.913 41.186 42.059 0.067 0.000 0.903 205 L HN 0.302 nan 8.230 nan 0.000 0.435 206 G N -0.522 108.291 108.800 0.021 0.000 2.141 206 G HA2 -0.259 3.705 3.960 0.006 0.000 0.231 206 G HA3 -0.259 3.705 3.960 0.006 0.000 0.231 206 G C 0.293 175.192 174.900 -0.001 0.000 0.984 206 G CA 0.186 45.287 45.100 0.001 0.000 0.660 206 G HN 0.744 nan 8.290 nan 0.000 0.525 207 R N -1.484 119.014 120.500 -0.003 0.000 2.687 207 R HA 0.581 4.924 4.340 0.006 0.000 0.265 207 R C -0.312 175.983 176.300 -0.009 0.000 1.048 207 R CA -0.260 55.838 56.100 -0.003 0.000 0.884 207 R CB 0.060 30.364 30.300 0.007 0.000 1.258 207 R HN 0.292 nan 8.270 nan 0.000 0.469 208 S N 1.691 117.383 115.700 -0.012 0.000 2.642 208 S HA 0.010 4.483 4.470 0.006 0.000 0.308 208 S C 1.166 175.764 174.600 -0.004 0.000 1.255 208 S CA 0.162 58.353 58.200 -0.015 0.000 1.057 208 S CB 0.125 63.319 63.200 -0.011 0.000 0.785 208 S HN 0.496 nan 8.310 nan 0.000 0.500 209 I N 1.752 122.317 120.570 -0.008 0.000 2.729 209 I HA 0.260 4.433 4.170 0.006 0.000 0.256 209 I C 1.242 177.370 176.117 0.018 0.000 1.115 209 I CA 0.578 61.887 61.300 0.015 0.000 1.446 209 I CB -0.503 37.510 38.000 0.023 0.000 1.176 209 I HN 0.853 nan 8.210 nan 0.000 0.446 210 G N 1.230 110.031 108.800 0.002 0.000 2.705 210 G HA2 -0.146 3.817 3.960 0.006 0.000 0.686 210 G HA3 -0.146 3.817 3.960 0.006 0.000 0.686 210 G C -0.764 174.147 174.900 0.019 0.000 1.285 210 G CA -0.956 44.148 45.100 0.007 0.000 0.800 210 G HN 0.004 nan 8.290 nan 0.000 0.611 211 V N 3.648 123.571 119.914 0.014 0.000 2.364 211 V HA 0.364 4.488 4.120 0.006 0.000 0.272 211 V C 1.815 177.919 176.094 0.016 0.000 1.036 211 V CA 0.429 62.737 62.300 0.013 0.000 0.880 211 V CB 1.199 33.029 31.823 0.011 0.000 0.991 211 V HN 0.954 nan 8.190 nan 0.000 0.460 212 R N 3.534 124.033 120.500 -0.003 0.000 2.061 212 R HA -0.029 4.314 4.340 0.006 0.000 0.230 212 R C 0.428 176.789 176.300 0.101 0.000 1.140 212 R CA 1.786 57.907 56.100 0.035 0.000 0.940 212 R CB 0.163 30.479 30.300 0.026 0.000 0.839 212 R HN 0.972 nan 8.270 nan 0.000 0.429 213 H N -3.893 115.194 119.070 0.029 0.000 2.981 213 H HA 0.601 5.158 4.556 0.002 0.000 0.327 213 H C -1.392 173.952 175.328 0.028 0.000 1.342 213 H CA -0.589 55.473 56.048 0.023 0.000 1.123 213 H CB 0.999 30.770 29.762 0.016 0.000 1.851 213 H HN 0.189 nan 8.280 nan 0.000 0.531 214 A N 0.792 123.706 122.820 0.157 0.000 2.346 214 A HA 0.621 4.944 4.320 0.006 0.000 0.252 214 A C 1.175 178.851 177.584 0.154 0.000 1.089 214 A CA 0.500 52.595 52.037 0.095 0.000 0.797 214 A CB -0.951 18.100 19.000 0.086 0.000 1.047 214 A HN 1.955 nan 8.150 nan 0.000 0.494 215 G N -0.403 108.440 108.800 0.071 0.000 2.828 215 G HA2 0.193 4.156 3.960 0.006 0.000 0.463 215 G HA3 0.193 4.156 3.960 0.006 0.000 0.463 215 G C 0.232 175.150 174.900 0.030 0.000 1.394 215 G CA 0.238 45.383 45.100 0.074 0.000 0.862 215 G HN 2.370 nan 8.290 nan 0.000 0.540 216 S N -1.121 114.603 115.700 0.040 0.000 2.576 216 S HA 0.450 4.923 4.470 0.006 0.000 0.272 216 S C 0.999 175.624 174.600 0.041 0.000 1.352 216 S CA 0.266 58.469 58.200 0.005 0.000 1.021 216 S CB 0.740 63.942 63.200 0.003 0.000 0.887 216 S HN 1.410 nan 8.310 nan 0.000 0.542 217 c N 2.202 120.788 118.600 -0.023 0.000 2.580 217 c HA 0.769 5.343 4.570 0.006 0.000 0.371 217 c C 1.373 175.507 174.090 0.073 0.000 1.308 217 c CA 0.529 56.865 56.329 0.012 0.000 2.428 217 c CB -0.512 41.968 42.510 -0.051 0.000 2.529 217 c HN 1.667 nan 8.230 nan 0.000 0.657 218 A N 0.000 122.884 122.820 0.106 0.000 2.254 218 A HA 0.000 4.323 4.320 0.006 0.000 0.244 218 A CA 0.000 52.075 52.037 0.063 0.000 0.836 218 A CB 0.000 19.015 19.000 0.025 0.000 0.831 218 A HN 0.000 nan 8.150 nan 0.000 0.486