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_D DATA FIRST_RESID 6 DATA SEQUENCE PAPGGVcWLQ QGQEATcSLV LQTDVTRAEc cASGNIDTAW SNLTHPGNKI DATA SEQUENCE NLLGFLGLVH cLPcKDScDG VEcGPGKAcR MLGGRPRcEc 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 31.709 31.700 0.015 0.000 0.726 7 A N 4.249 127.076 122.820 0.013 0.000 2.492 7 A HA 0.528 4.848 4.320 -0.000 0.000 0.254 7 A C -1.397 176.214 177.584 0.045 0.000 1.091 7 A CA -0.615 51.430 52.037 0.014 0.000 0.768 7 A CB -0.691 18.301 19.000 -0.013 0.000 1.028 7 A HN 0.454 nan 8.150 nan 0.000 0.498 8 P HA 0.199 nan 4.420 nan 0.000 0.265 8 P C 0.159 177.597 177.300 0.229 0.000 1.193 8 P CA 0.269 63.462 63.100 0.155 0.000 0.765 8 P CB 0.660 32.496 31.700 0.227 0.000 0.823 9 G N 1.382 110.300 108.800 0.196 0.000 2.335 9 G HA2 0.564 4.523 3.960 -0.000 0.000 0.314 9 G HA3 0.564 4.523 3.960 -0.000 0.000 0.314 9 G C 0.060 175.090 174.900 0.217 0.000 1.129 9 G CA -0.367 44.866 45.100 0.222 0.000 0.912 9 G HN 0.699 nan 8.290 nan 0.000 0.443 10 G N -0.171 108.829 108.800 0.334 0.000 3.257 10 G HA2 0.625 4.585 3.960 -0.000 0.000 0.205 10 G HA3 0.625 4.585 3.960 -0.000 0.000 0.205 10 G C -1.124 173.691 174.900 -0.142 0.000 1.234 10 G CA -0.528 44.514 45.100 -0.097 0.000 0.918 10 G HN 0.777 nan 8.290 nan 0.000 0.602 11 V N -0.481 119.178 119.914 -0.424 0.000 2.513 11 V HA 0.469 4.589 4.120 -0.000 0.000 0.299 11 V C -0.455 175.437 176.094 -0.337 0.000 1.035 11 V CA -0.858 61.224 62.300 -0.363 0.000 0.889 11 V CB 1.364 32.927 31.823 -0.434 0.000 0.988 11 V HN 0.756 nan 8.190 nan 0.000 0.440 12 c N 5.706 124.169 118.600 -0.229 0.000 2.273 12 c HA 0.712 5.282 4.570 -0.000 0.000 0.328 12 c C -0.720 173.259 174.090 -0.184 0.000 1.275 12 c CA -0.732 55.599 56.329 0.003 0.000 1.704 12 c CB -0.771 41.803 42.510 0.107 0.000 2.326 12 c HN 0.867 nan 8.230 nan 0.000 0.517 13 W N 4.421 125.748 121.300 0.044 0.000 2.719 13 W HA 0.678 5.338 4.660 0.000 0.000 0.352 13 W C -0.397 176.143 176.519 0.035 0.000 1.085 13 W CA -0.811 56.543 57.345 0.016 0.000 1.187 13 W CB 1.132 30.586 29.460 -0.010 0.000 1.417 13 W HN 0.489 nan 8.180 nan 0.000 0.557 14 L N 1.943 123.344 121.223 0.297 0.000 2.295 14 L HA 0.387 4.727 4.340 -0.000 0.000 0.285 14 L C -0.175 176.799 176.870 0.173 0.000 1.035 14 L CA -0.478 54.475 54.840 0.189 0.000 0.806 14 L CB 1.048 43.185 42.059 0.130 0.000 1.214 14 L HN 0.367 nan 8.230 nan 0.000 0.426 15 Q N 3.506 123.378 119.800 0.120 0.000 2.279 15 Q HA 0.186 4.526 4.340 -0.000 0.000 0.256 15 Q C -0.170 175.868 176.000 0.063 0.000 0.937 15 Q CA -0.050 55.798 55.803 0.076 0.000 0.933 15 Q CB 1.716 30.488 28.738 0.057 0.000 1.189 15 Q HN 0.679 nan 8.270 nan 0.000 0.417 16 Q N 1.108 120.940 119.800 0.052 0.000 2.431 16 Q HA 0.141 4.481 4.340 -0.000 0.000 0.244 16 Q C 0.581 176.600 176.000 0.032 0.000 0.880 16 Q CA 0.001 55.832 55.803 0.047 0.000 0.954 16 Q CB 0.838 29.609 28.738 0.056 0.000 1.105 16 Q HN 0.757 nan 8.270 nan 0.000 0.558 17 G N 0.465 109.278 108.800 0.022 0.000 2.569 17 G HA2 -0.030 3.930 3.960 -0.000 0.000 0.249 17 G HA3 -0.030 3.930 3.960 -0.000 0.000 0.249 17 G C 0.205 175.114 174.900 0.014 0.000 1.216 17 G CA -0.164 44.944 45.100 0.013 0.000 0.845 17 G HN 0.079 nan 8.290 nan 0.000 0.568 18 Q N 0.080 119.888 119.800 0.013 0.000 2.224 18 Q HA 0.025 4.365 4.340 -0.000 0.000 0.203 18 Q C 2.359 178.364 176.000 0.009 0.000 0.970 18 Q CA 2.153 57.964 55.803 0.012 0.000 0.865 18 Q CB -0.085 28.660 28.738 0.012 0.000 0.922 18 Q HN 0.746 nan 8.270 nan 0.000 0.445 19 E N -0.646 119.556 120.200 0.004 0.000 2.403 19 E HA 0.510 4.860 4.350 -0.000 0.000 0.187 19 E C 0.690 177.286 176.600 -0.006 0.000 1.073 19 E CA 0.557 56.957 56.400 -0.001 0.000 0.888 19 E CB -0.881 28.816 29.700 -0.006 0.000 1.035 19 E HN 0.639 nan 8.360 nan 0.000 0.471 20 A N 0.104 122.923 122.820 -0.000 0.000 2.846 20 A HA -0.120 4.200 4.320 -0.000 0.000 0.287 20 A C 0.873 178.443 177.584 -0.023 0.000 1.469 20 A CA 0.846 52.883 52.037 -0.001 0.000 0.757 20 A CB -2.619 16.384 19.000 0.006 0.000 1.033 20 A HN 0.705 nan 8.150 nan 0.000 0.516 21 T N -0.222 114.314 114.554 -0.031 0.000 2.913 21 T HA 0.390 4.740 4.350 -0.000 0.000 0.297 21 T C 0.453 175.105 174.700 -0.080 0.000 1.029 21 T CA 0.319 62.377 62.100 -0.071 0.000 1.104 21 T CB 1.062 69.895 68.868 -0.058 0.000 0.964 21 T HN 0.720 nan 8.240 nan 0.000 0.532 22 c N 3.410 121.893 118.600 -0.195 0.000 2.203 22 c HA 0.437 5.007 4.570 -0.000 0.000 0.325 22 c C 1.755 175.690 174.090 -0.259 0.000 1.156 22 c CA -0.616 55.571 56.329 -0.237 0.000 1.597 22 c CB -0.949 41.214 42.510 -0.578 0.000 2.148 22 c HN 1.105 nan 8.230 nan 0.000 0.472 23 S N 1.784 117.522 115.700 0.064 0.000 2.575 23 S HA 0.287 4.757 4.470 -0.000 0.000 0.230 23 S C -0.109 174.701 174.600 0.350 0.000 1.062 23 S CA 0.021 58.313 58.200 0.154 0.000 0.913 23 S CB 0.064 63.342 63.200 0.131 0.000 0.837 23 S HN 0.437 nan 8.310 nan 0.000 0.487 24 L N 2.758 124.209 121.223 0.381 0.000 2.329 24 L HA 0.583 4.923 4.340 -0.000 0.000 0.279 24 L C -0.746 176.235 176.870 0.186 0.000 1.014 24 L CA -0.727 54.276 54.840 0.272 0.000 0.814 24 L CB 1.998 44.160 42.059 0.172 0.000 1.257 24 L HN 0.050 nan 8.230 nan 0.000 0.424 25 V N 5.247 125.091 119.914 -0.118 0.000 2.461 25 V HA 0.180 4.300 4.120 -0.000 0.000 0.275 25 V C 1.110 177.063 176.094 -0.235 0.000 1.047 25 V CA -0.163 61.855 62.300 -0.470 0.000 0.955 25 V CB 1.136 32.621 31.823 -0.562 0.000 0.988 25 V HN 0.706 nan 8.190 nan 0.000 0.471 26 L N 3.219 124.305 121.223 -0.228 0.000 2.121 26 L HA 0.168 4.508 4.340 -0.000 0.000 0.200 26 L C 0.949 177.742 176.870 -0.127 0.000 1.077 26 L CA 0.903 55.675 54.840 -0.113 0.000 0.766 26 L CB 0.052 42.083 42.059 -0.046 0.000 0.931 26 L HN 0.841 nan 8.230 nan 0.000 0.452 27 Q N -0.406 119.294 119.800 -0.166 0.000 2.522 27 Q HA 0.314 4.654 4.340 -0.000 0.000 0.285 27 Q C -1.126 174.769 176.000 -0.176 0.000 0.982 27 Q CA -0.687 55.032 55.803 -0.140 0.000 0.805 27 Q CB 1.836 30.535 28.738 -0.065 0.000 1.457 27 Q HN 0.097 nan 8.270 nan 0.000 0.394 28 T N -2.071 112.397 114.554 -0.143 0.000 2.936 28 T HA 0.505 4.855 4.350 -0.000 0.000 0.282 28 T C -0.325 174.348 174.700 -0.045 0.000 1.003 28 T CA 0.148 62.173 62.100 -0.125 0.000 1.005 28 T CB 0.495 69.287 68.868 -0.126 0.000 1.097 28 T HN 0.677 nan 8.240 nan 0.000 0.532 29 D N -0.845 119.547 120.400 -0.014 0.000 2.718 29 D HA -0.088 4.552 4.640 -0.000 0.000 0.242 29 D C -0.358 175.982 176.300 0.066 0.000 1.123 29 D CA 1.116 55.133 54.000 0.027 0.000 0.690 29 D CB -1.730 39.074 40.800 0.007 0.000 1.059 29 D HN 0.928 nan 8.370 nan 0.000 0.429 30 V N -2.763 117.236 119.914 0.141 0.000 2.760 30 V HA 0.779 4.899 4.120 -0.000 0.000 0.309 30 V C 0.487 176.776 176.094 0.325 0.000 1.077 30 V CA -0.632 61.776 62.300 0.180 0.000 0.910 30 V CB 2.182 34.100 31.823 0.158 0.000 1.008 30 V HN 0.109 nan 8.190 nan 0.000 0.424 31 T N 2.211 116.838 114.554 0.121 0.000 2.913 31 T HA 0.240 4.590 4.350 -0.000 0.000 0.297 31 T C 1.158 175.607 174.700 -0.418 0.000 1.029 31 T CA 0.133 62.195 62.100 -0.063 0.000 1.104 31 T CB 0.784 69.589 68.868 -0.105 0.000 0.964 31 T HN 0.899 nan 8.240 nan 0.000 0.532 32 R N 2.547 122.309 120.500 -1.231 0.000 2.139 32 R HA -0.147 4.193 4.340 -0.000 0.000 0.243 32 R C 2.303 178.292 176.300 -0.518 0.000 1.145 32 R CA 1.633 56.930 56.100 -1.337 0.000 0.976 32 R CB -0.695 28.709 30.300 -1.493 0.000 0.866 32 R HN 0.799 nan 8.270 nan 0.000 0.449 33 A N 0.354 122.952 122.820 -0.371 0.000 2.070 33 A HA -0.159 4.161 4.320 -0.000 0.000 0.220 33 A C 1.696 179.203 177.584 -0.128 0.000 1.159 33 A CA 1.314 53.231 52.037 -0.200 0.000 0.656 33 A CB -0.140 18.768 19.000 -0.153 0.000 0.800 33 A HN 0.450 nan 8.150 nan 0.000 0.453 34 E N -1.572 118.554 120.200 -0.124 0.000 2.079 34 E HA -0.081 4.269 4.350 -0.000 0.000 0.191 34 E C 1.975 178.556 176.600 -0.032 0.000 0.961 34 E CA 0.611 56.977 56.400 -0.056 0.000 0.823 34 E CB -0.383 29.302 29.700 -0.025 0.000 0.789 34 E HN 0.570 nan 8.360 nan 0.000 0.459 35 c N 0.864 119.453 118.600 -0.019 0.000 2.396 35 c HA -0.204 4.366 4.570 -0.000 0.000 0.279 35 c C 2.286 176.397 174.090 0.036 0.000 1.229 35 c CA 0.895 57.258 56.329 0.057 0.000 1.801 35 c CB -0.937 41.686 42.510 0.188 0.000 2.050 35 c HN 0.531 nan 8.230 nan 0.000 0.491 36 c N 0.078 118.667 118.600 -0.019 0.000 3.104 36 c HA 0.455 5.025 4.570 -0.000 0.000 0.284 36 c C 2.542 176.623 174.090 -0.015 0.000 1.326 36 c CA 0.033 56.356 56.329 -0.009 0.000 1.725 36 c CB -1.431 41.060 42.510 -0.033 0.000 2.156 36 c HN 0.731 nan 8.230 nan 0.000 0.638 37 A N 1.378 124.186 122.820 -0.019 0.000 2.015 37 A HA 0.027 4.347 4.320 -0.000 0.000 0.219 37 A C 1.580 179.161 177.584 -0.006 0.000 1.163 37 A CA 1.397 53.423 52.037 -0.018 0.000 0.646 37 A CB -0.402 18.585 19.000 -0.021 0.000 0.806 37 A HN 0.638 nan 8.150 nan 0.000 0.448 38 S N -1.363 114.339 115.700 0.003 0.000 2.634 38 S HA 0.433 4.903 4.470 -0.000 0.000 0.261 38 S C 1.099 175.705 174.600 0.010 0.000 1.271 38 S CA -0.002 58.203 58.200 0.008 0.000 0.985 38 S CB 1.156 64.365 63.200 0.015 0.000 0.968 38 S HN 0.563 nan 8.310 nan 0.000 0.568 39 G N 0.277 109.084 108.800 0.011 0.000 3.088 39 G HA2 0.035 3.995 3.960 -0.000 0.000 0.212 39 G HA3 0.035 3.995 3.960 -0.000 0.000 0.212 39 G C 0.473 175.384 174.900 0.018 0.000 1.173 39 G CA -0.485 44.623 45.100 0.012 0.000 0.779 39 G HN 0.740 nan 8.290 nan 0.000 0.540 40 N N 1.186 119.900 118.700 0.024 0.000 2.411 40 N HA -0.036 4.704 4.740 -0.000 0.000 0.265 40 N C 1.350 176.881 175.510 0.035 0.000 1.266 40 N CA -0.219 52.849 53.050 0.030 0.000 0.889 40 N CB 0.747 39.256 38.487 0.037 0.000 1.069 40 N HN 0.036 nan 8.380 nan 0.000 0.476 41 I N 3.153 123.743 120.570 0.032 0.000 2.286 41 I HA -0.194 3.976 4.170 -0.000 0.000 0.248 41 I C 0.342 176.484 176.117 0.042 0.000 1.115 41 I CA 1.492 62.812 61.300 0.033 0.000 1.392 41 I CB -0.019 37.998 38.000 0.027 0.000 1.065 41 I HN 0.580 nan 8.210 nan 0.000 0.418 42 D N -0.656 119.773 120.400 0.048 0.000 3.008 42 D HA 0.183 4.823 4.640 -0.000 0.000 0.312 42 D C 0.232 176.579 176.300 0.078 0.000 1.361 42 D CA -0.268 53.767 54.000 0.058 0.000 0.858 42 D CB -0.471 40.359 40.800 0.051 0.000 1.098 42 D HN 0.045 nan 8.370 nan 0.000 0.482 43 T N -0.726 113.880 114.554 0.086 0.000 2.925 43 T HA 0.785 5.135 4.350 -0.000 0.000 0.285 43 T C -0.996 173.792 174.700 0.146 0.000 1.021 43 T CA -0.421 61.749 62.100 0.117 0.000 1.042 43 T CB 1.268 70.196 68.868 0.100 0.000 1.037 43 T HN 0.363 nan 8.240 nan 0.000 0.481 44 A N 2.501 125.448 122.820 0.213 0.000 2.609 44 A HA 0.735 5.055 4.320 -0.000 0.000 0.291 44 A C -2.202 175.626 177.584 0.406 0.000 1.096 44 A CA -0.856 51.334 52.037 0.256 0.000 0.684 44 A CB 1.162 20.274 19.000 0.187 0.000 1.282 44 A HN 0.888 nan 8.150 nan 0.000 0.412 45 W N 0.399 121.810 121.300 0.185 0.000 2.936 45 W HA 0.711 5.371 4.660 -0.000 0.000 0.338 45 W C -0.396 176.263 176.519 0.233 0.000 1.121 45 W CA -0.053 57.423 57.345 0.219 0.000 1.209 45 W CB 2.269 31.800 29.460 0.119 0.000 1.420 45 W HN 0.791 nan 8.180 nan 0.000 0.516 46 S N 2.925 118.299 115.700 -0.543 0.000 2.526 46 S HA 0.214 4.683 4.470 -0.000 0.000 0.293 46 S C 0.350 174.348 174.600 -1.004 0.000 1.092 46 S CA -0.503 57.418 58.200 -0.464 0.000 0.980 46 S CB 1.412 64.635 63.200 0.038 0.000 1.048 46 S HN 0.622 nan 8.310 nan 0.000 0.483 47 N N 2.144 120.545 118.700 -0.498 0.000 2.109 47 N HA 0.055 4.795 4.740 -0.000 0.000 0.188 47 N C 0.645 176.011 175.510 -0.240 0.000 1.034 47 N CA 1.489 54.335 53.050 -0.340 0.000 0.846 47 N CB -0.647 37.797 38.487 -0.072 0.000 1.010 47 N HN 0.637 nan 8.380 nan 0.000 0.425 48 L N 0.296 121.433 121.223 -0.142 0.000 2.312 48 L HA 0.610 4.950 4.340 -0.000 0.000 0.281 48 L C 0.538 177.335 176.870 -0.122 0.000 1.070 48 L CA -0.479 54.294 54.840 -0.111 0.000 0.805 48 L CB 0.439 42.478 42.059 -0.033 0.000 1.174 48 L HN 0.133 nan 8.230 nan 0.000 0.434 49 T N 1.032 115.460 114.554 -0.210 0.000 2.925 49 T HA 0.757 5.107 4.350 -0.000 0.000 0.285 49 T C -0.903 173.558 174.700 -0.398 0.000 1.021 49 T CA -0.242 61.750 62.100 -0.181 0.000 1.042 49 T CB 0.944 69.737 68.868 -0.126 0.000 1.037 49 T HN 0.835 nan 8.240 nan 0.000 0.481 50 H N 0.795 119.852 119.070 -0.021 0.000 2.856 50 H HA 0.374 4.930 4.556 -0.000 0.000 0.355 50 H C -2.558 172.754 175.328 -0.026 0.000 1.079 50 H CA -1.537 54.500 56.048 -0.017 0.000 1.240 50 H CB 1.444 31.199 29.762 -0.012 0.000 1.701 50 H HN 0.366 nan 8.280 nan 0.000 0.527 51 P HA 0.115 nan 4.420 nan 0.000 0.266 51 P C 0.900 178.218 177.300 0.030 0.000 1.215 51 P CA 1.010 64.130 63.100 0.035 0.000 0.763 51 P CB 0.693 32.410 31.700 0.028 0.000 0.806 52 G N 5.119 113.922 108.800 0.006 0.000 2.514 52 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.265 52 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.265 52 G C 0.689 175.580 174.900 -0.014 0.000 1.150 52 G CA 0.388 45.485 45.100 -0.004 0.000 0.959 52 G HN 0.663 nan 8.290 nan 0.000 0.556 53 N N 1.090 119.786 118.700 -0.007 0.000 2.449 53 N HA 0.103 4.843 4.740 -0.000 0.000 0.191 53 N C 1.495 176.987 175.510 -0.030 0.000 1.161 53 N CA 1.283 54.325 53.050 -0.014 0.000 0.863 53 N CB 0.242 38.743 38.487 0.023 0.000 0.980 53 N HN 0.487 nan 8.380 nan 0.000 0.458 54 K N 0.551 120.941 120.400 -0.016 0.000 2.097 54 K HA -0.020 4.300 4.320 -0.000 0.000 0.205 54 K C 1.552 178.110 176.600 -0.070 0.000 1.050 54 K CA 0.485 56.750 56.287 -0.037 0.000 0.938 54 K CB -0.329 32.176 32.500 0.008 0.000 0.718 54 K HN 0.283 nan 8.250 nan 0.000 0.442 55 I N 2.183 122.747 120.570 -0.010 0.000 2.252 55 I HA -0.275 3.895 4.170 -0.000 0.000 0.245 55 I C 1.344 177.434 176.117 -0.046 0.000 1.102 55 I CA 1.372 62.690 61.300 0.031 0.000 1.385 55 I CB -0.383 37.633 38.000 0.027 0.000 1.064 55 I HN 0.112 nan 8.210 nan 0.000 0.414 56 N N 0.531 119.112 118.700 -0.198 0.000 2.021 56 N HA -0.266 4.474 4.740 -0.000 0.000 0.198 56 N C 1.774 176.773 175.510 -0.851 0.000 1.041 56 N CA 1.937 54.693 53.050 -0.490 0.000 0.862 56 N CB -0.870 37.390 38.487 -0.380 0.000 1.048 56 N HN 0.357 nan 8.380 nan 0.000 0.427 57 L N 0.370 121.317 121.223 -0.461 0.000 2.079 57 L HA -0.055 4.285 4.340 -0.000 0.000 0.210 57 L C 1.931 178.684 176.870 -0.195 0.000 1.081 57 L CA 1.253 55.952 54.840 -0.236 0.000 0.752 57 L CB -0.734 41.299 42.059 -0.043 0.000 0.896 57 L HN 0.221 nan 8.230 nan 0.000 0.433 58 L N -0.691 120.423 121.223 -0.181 0.000 2.131 58 L HA -0.018 4.322 4.340 -0.000 0.000 0.210 58 L C 2.253 179.022 176.870 -0.167 0.000 1.092 58 L CA 1.784 56.533 54.840 -0.150 0.000 0.759 58 L CB -0.999 40.994 42.059 -0.109 0.000 0.903 58 L HN 0.326 nan 8.230 nan 0.000 0.435 59 G N -1.071 107.643 108.800 -0.143 0.000 2.414 59 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.215 59 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.215 59 G C 1.307 176.185 174.900 -0.036 0.000 1.188 59 G CA 0.757 45.773 45.100 -0.141 0.000 0.783 59 G HN 0.332 nan 8.290 nan 0.000 0.537 60 F N 1.098 121.067 119.950 0.033 0.000 2.126 60 F HA 0.021 4.548 4.527 -0.000 0.000 0.299 60 F C 2.554 178.337 175.800 -0.028 0.000 1.096 60 F CA 0.397 58.401 58.000 0.007 0.000 1.255 60 F CB -0.987 38.019 39.000 0.011 0.000 0.997 60 F HN 0.020 nan 8.300 nan 0.000 0.479 61 L N -0.586 120.710 121.223 0.122 0.000 2.551 61 L HA 0.112 4.452 4.340 -0.000 0.000 0.228 61 L C 1.681 178.531 176.870 -0.033 0.000 1.153 61 L CA 0.777 55.636 54.840 0.031 0.000 0.851 61 L CB -1.078 40.978 42.059 -0.006 0.000 0.959 61 L HN 0.442 nan 8.230 nan 0.000 0.451 62 G N 0.405 109.164 108.800 -0.069 0.000 2.182 62 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.248 62 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.248 62 G C 0.500 175.283 174.900 -0.195 0.000 1.042 62 G CA 0.084 45.109 45.100 -0.124 0.000 0.775 62 G HN 0.353 nan 8.290 nan 0.000 0.501 63 L N -0.249 120.835 121.223 -0.233 0.000 2.667 63 L HA 0.236 4.576 4.340 -0.000 0.000 0.232 63 L C 1.029 177.638 176.870 -0.435 0.000 1.138 63 L CA -0.256 54.416 54.840 -0.279 0.000 0.921 63 L CB 0.490 42.435 42.059 -0.190 0.000 1.180 63 L HN 0.151 nan 8.230 nan 0.000 0.487 64 V N -0.123 119.494 119.914 -0.494 0.000 2.583 64 V HA 0.083 4.203 4.120 -0.000 0.000 0.287 64 V C 0.144 175.875 176.094 -0.606 0.000 1.051 64 V CA -0.447 61.497 62.300 -0.594 0.000 1.010 64 V CB 0.755 32.006 31.823 -0.954 0.000 0.988 64 V HN 0.158 nan 8.190 nan 0.000 0.478 65 H N 2.494 121.422 119.070 -0.237 0.000 2.641 65 H HA 0.346 4.902 4.556 -0.000 0.000 0.295 65 H C -0.607 174.612 175.328 -0.181 0.000 1.070 65 H CA -0.341 55.608 56.048 -0.166 0.000 1.257 65 H CB 1.251 30.957 29.762 -0.094 0.000 1.393 65 H HN 0.600 nan 8.280 nan 0.000 0.464 66 c N 4.690 123.245 118.600 -0.075 0.000 2.351 66 c HA 0.353 4.923 4.570 -0.000 0.000 0.326 66 c C 0.316 174.432 174.090 0.043 0.000 1.272 66 c CA -0.680 55.609 56.329 -0.066 0.000 1.650 66 c CB 0.624 43.046 42.510 -0.147 0.000 2.257 66 c HN 0.644 nan 8.230 nan 0.000 0.505 67 L N 6.980 128.276 121.223 0.121 0.000 2.280 67 L HA 0.466 4.806 4.340 -0.000 0.000 0.287 67 L C -2.198 174.764 176.870 0.152 0.000 1.023 67 L CA -1.294 53.632 54.840 0.143 0.000 0.819 67 L CB 1.422 43.600 42.059 0.199 0.000 1.212 67 L HN 0.469 nan 8.230 nan 0.000 0.420 68 P HA 0.064 nan 4.420 nan 0.000 0.268 68 P C 0.297 177.655 177.300 0.095 0.000 1.205 68 P CA -0.241 62.916 63.100 0.095 0.000 0.771 68 P CB 0.779 32.517 31.700 0.063 0.000 0.858 69 c N 2.174 120.832 118.600 0.096 0.000 2.446 69 c HA -0.040 4.530 4.570 -0.000 0.000 0.277 69 c C 1.079 175.194 174.090 0.041 0.000 1.275 69 c CA 1.023 57.393 56.329 0.068 0.000 1.727 69 c CB -0.802 41.748 42.510 0.067 0.000 2.010 69 c HN 0.455 nan 8.230 nan 0.000 0.486 70 K N 1.968 122.393 120.400 0.041 0.000 2.265 70 K HA 0.198 4.518 4.320 -0.000 0.000 0.267 70 K C -0.027 176.590 176.600 0.029 0.000 0.994 70 K CA 0.031 56.336 56.287 0.029 0.000 0.860 70 K CB 1.110 33.626 32.500 0.026 0.000 1.099 70 K HN 0.436 nan 8.250 nan 0.000 0.448 71 D N -0.460 119.953 120.400 0.022 0.000 2.379 71 D HA 0.063 4.703 4.640 -0.000 0.000 0.208 71 D C 0.022 176.332 176.300 0.016 0.000 1.065 71 D CA -0.044 53.968 54.000 0.020 0.000 0.848 71 D CB 0.571 41.382 40.800 0.018 0.000 0.949 71 D HN 0.119 nan 8.370 nan 0.000 0.509 72 S N -1.580 114.129 115.700 0.014 0.000 2.656 72 S HA 0.261 4.731 4.470 -0.000 0.000 0.273 72 S C 0.244 174.851 174.600 0.012 0.000 1.168 72 S CA -0.622 57.585 58.200 0.012 0.000 0.817 72 S CB 1.235 64.441 63.200 0.009 0.000 1.146 72 S HN 0.177 nan 8.310 nan 0.000 0.475 73 c N 1.831 120.437 118.600 0.010 0.000 2.491 73 c HA 0.055 4.625 4.570 -0.000 0.000 0.277 73 c C 0.350 174.444 174.090 0.008 0.000 1.455 73 c CA -0.083 56.252 56.329 0.009 0.000 1.758 73 c CB -1.420 41.095 42.510 0.008 0.000 1.745 73 c HN 0.632 nan 8.230 nan 0.000 0.558 74 D N 0.356 120.760 120.400 0.006 0.000 2.487 74 D HA 0.354 4.994 4.640 -0.000 0.000 0.243 74 D C 1.279 177.582 176.300 0.005 0.000 1.154 74 D CA 1.655 55.658 54.000 0.004 0.000 0.876 74 D CB 0.241 41.042 40.800 0.003 0.000 1.161 74 D HN 0.453 nan 8.370 nan 0.000 0.478 75 G N 1.187 109.989 108.800 0.004 0.000 2.347 75 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.247 75 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.247 75 G C 0.546 175.450 174.900 0.005 0.000 1.037 75 G CA 0.338 45.440 45.100 0.003 0.000 0.622 75 G HN 0.899 nan 8.290 nan 0.000 0.521 76 V N -0.488 119.431 119.914 0.008 0.000 2.763 76 V HA 0.594 4.714 4.120 -0.000 0.000 0.306 76 V C 0.010 176.110 176.094 0.009 0.000 1.059 76 V CA -0.233 62.074 62.300 0.010 0.000 1.138 76 V CB 1.488 33.319 31.823 0.013 0.000 0.940 76 V HN 0.308 nan 8.190 nan 0.000 0.489 77 E N 3.548 123.754 120.200 0.010 0.000 2.114 77 E HA 0.342 4.692 4.350 -0.000 0.000 0.266 77 E C -0.061 176.545 176.600 0.010 0.000 0.896 77 E CA -0.356 56.049 56.400 0.009 0.000 0.750 77 E CB 1.584 31.288 29.700 0.008 0.000 1.121 77 E HN 0.947 nan 8.360 nan 0.000 0.413 78 c N 2.311 120.916 118.600 0.009 0.000 2.527 78 c HA 0.285 4.855 4.570 -0.000 0.000 0.280 78 c C 1.402 175.497 174.090 0.009 0.000 1.353 78 c CA 0.803 57.138 56.329 0.010 0.000 1.749 78 c CB -0.627 41.888 42.510 0.010 0.000 2.088 78 c HN 1.024 nan 8.230 nan 0.000 0.508 79 G N 1.021 109.825 108.800 0.007 0.000 2.475 79 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.223 79 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.223 79 G C -2.754 172.149 174.900 0.004 0.000 1.201 79 G CA -0.268 44.836 45.100 0.006 0.000 0.962 79 G HN 0.275 nan 8.290 nan 0.000 0.586 80 P HA 0.513 nan 4.420 nan 0.000 0.293 80 P C 0.683 177.985 177.300 0.002 0.000 1.300 80 P CA 1.258 64.359 63.100 0.002 0.000 0.792 80 P CB 0.869 32.569 31.700 0.001 0.000 0.925 81 G N 2.154 110.955 108.800 0.001 0.000 2.184 81 G HA2 -0.250 3.709 3.960 -0.000 0.000 0.264 81 G HA3 -0.250 3.709 3.960 -0.000 0.000 0.264 81 G C 0.029 174.930 174.900 0.002 0.000 0.975 81 G CA 0.131 45.231 45.100 0.000 0.000 0.642 81 G HN 0.611 nan 8.290 nan 0.000 0.536 82 K N -0.049 120.354 120.400 0.004 0.000 2.318 82 K HA 0.793 5.113 4.320 -0.000 0.000 0.249 82 K C -0.041 176.563 176.600 0.006 0.000 0.942 82 K CA -0.087 56.204 56.287 0.007 0.000 0.808 82 K CB 2.210 34.715 32.500 0.009 0.000 1.189 82 K HN 0.551 nan 8.250 nan 0.000 0.428 83 A N 0.875 123.699 122.820 0.007 0.000 2.384 83 A HA 0.502 4.822 4.320 -0.000 0.000 0.312 83 A C -1.118 176.471 177.584 0.009 0.000 1.113 83 A CA -0.684 51.357 52.037 0.007 0.000 0.779 83 A CB 1.345 20.349 19.000 0.006 0.000 1.307 83 A HN 0.855 nan 8.150 nan 0.000 0.436 84 c N 1.559 120.164 118.600 0.009 0.000 2.347 84 c HA 0.773 5.343 4.570 -0.000 0.000 0.353 84 c C 0.212 174.308 174.090 0.009 0.000 1.273 84 c CA -0.270 56.065 56.329 0.010 0.000 1.861 84 c CB -0.922 41.594 42.510 0.010 0.000 2.420 84 c HN 0.796 nan 8.230 nan 0.000 0.542 85 R N 5.482 125.988 120.500 0.010 0.000 2.740 85 R HA 0.541 4.881 4.340 -0.000 0.000 0.273 85 R C -1.090 175.216 176.300 0.011 0.000 0.998 85 R CA -0.873 55.232 56.100 0.010 0.000 0.900 85 R CB 1.678 31.983 30.300 0.009 0.000 1.223 85 R HN 0.578 nan 8.270 nan 0.000 0.466 86 M N 2.827 122.433 119.600 0.010 0.000 2.209 86 M HA 0.294 4.774 4.480 -0.000 0.000 0.355 86 M C 0.838 177.144 176.300 0.010 0.000 1.171 86 M CA 0.009 55.316 55.300 0.010 0.000 1.069 86 M CB 1.045 33.650 32.600 0.009 0.000 1.622 86 M HN 0.721 nan 8.290 nan 0.000 0.459 87 L N 2.811 124.040 121.223 0.011 0.000 2.985 87 L HA 0.662 5.002 4.340 -0.000 0.000 0.177 87 L C 1.296 178.172 176.870 0.009 0.000 1.387 87 L CA 0.902 55.748 54.840 0.010 0.000 0.982 87 L CB -1.230 40.835 42.059 0.011 0.000 1.376 87 L HN 0.795 nan 8.230 nan 0.000 0.603 88 G N -1.244 107.562 108.800 0.010 0.000 4.420 88 G HA2 0.534 4.494 3.960 -0.000 0.000 0.299 88 G HA3 0.534 4.494 3.960 -0.000 0.000 0.299 88 G C 1.020 175.926 174.900 0.010 0.000 1.343 88 G CA 0.431 45.536 45.100 0.009 0.000 1.272 88 G HN 2.099 nan 8.290 nan 0.000 0.610 89 G N -1.366 107.440 108.800 0.010 0.000 2.143 89 G HA2 0.221 4.181 3.960 -0.000 0.000 0.248 89 G HA3 0.221 4.181 3.960 -0.000 0.000 0.248 89 G C 0.352 175.260 174.900 0.014 0.000 0.991 89 G CA 0.624 45.731 45.100 0.011 0.000 0.689 89 G HN 1.412 nan 8.290 nan 0.000 0.522 90 R N 0.073 120.581 120.500 0.014 0.000 2.621 90 R HA 0.897 5.237 4.340 -0.000 0.000 0.284 90 R C -3.011 173.298 176.300 0.016 0.000 0.998 90 R CA -1.135 54.975 56.100 0.017 0.000 0.895 90 R CB 1.323 31.634 30.300 0.019 0.000 1.195 90 R HN 0.248 nan 8.270 nan 0.000 0.450 91 P HA 0.430 nan 4.420 nan 0.000 0.275 91 P C -1.076 176.235 177.300 0.018 0.000 1.227 91 P CA -0.351 62.759 63.100 0.017 0.000 0.781 91 P CB 0.999 32.709 31.700 0.017 0.000 0.906 92 R N 1.857 122.367 120.500 0.017 0.000 2.673 92 R HA 0.341 4.681 4.340 -0.000 0.000 0.281 92 R C -0.995 175.315 176.300 0.016 0.000 0.991 92 R CA -0.593 55.518 56.100 0.018 0.000 0.896 92 R CB 1.582 31.892 30.300 0.018 0.000 1.201 92 R HN 0.471 nan 8.270 nan 0.000 0.457 93 c N 2.497 121.108 118.600 0.018 0.000 2.349 93 c HA 0.284 4.854 4.570 -0.000 0.000 0.348 93 c C 0.321 174.421 174.090 0.016 0.000 1.223 93 c CA -0.258 56.081 56.329 0.016 0.000 1.746 93 c CB -0.658 41.861 42.510 0.016 0.000 2.360 93 c HN 0.532 nan 8.230 nan 0.000 0.533 94 E N 1.553 121.762 120.200 0.014 0.000 2.195 94 E HA 0.284 4.634 4.350 -0.000 0.000 0.271 94 E C -0.664 175.943 176.600 0.012 0.000 0.923 94 E CA -0.641 55.767 56.400 0.014 0.000 0.790 94 E CB 1.251 30.958 29.700 0.013 0.000 1.155 94 E HN 0.601 nan 8.360 nan 0.000 0.402 95 c N 2.408 121.016 118.600 0.013 0.000 2.633 95 c HA 0.299 4.869 4.570 -0.000 0.000 0.415 95 c C 0.696 174.789 174.090 0.006 0.000 1.393 95 c CA 0.029 56.364 56.329 0.009 0.000 1.700 95 c CB -1.320 41.196 42.510 0.010 0.000 2.541 95 c HN 0.681 nan 8.230 nan 0.000 0.603 96 A N 6.023 128.845 122.820 0.003 0.000 3.370 96 A HA 0.494 4.814 4.320 -0.000 0.000 0.295 96 A C -2.050 175.533 177.584 -0.002 0.000 1.030 96 A CA -0.721 51.317 52.037 0.002 0.000 0.883 96 A CB -0.034 18.968 19.000 0.003 0.000 1.191 96 A HN 0.750 nan 8.150 nan 0.000 0.507 97 P HA 0.113 nan 4.420 nan 0.000 0.269 97 P C -0.646 176.649 177.300 -0.008 0.000 1.215 97 P CA 0.163 63.258 63.100 -0.009 0.000 0.780 97 P CB 0.702 32.392 31.700 -0.018 0.000 0.898 98 D N 1.149 121.545 120.400 -0.008 0.000 2.358 98 D HA 0.046 4.686 4.640 -0.000 0.000 0.258 98 D C -0.272 176.023 176.300 -0.008 0.000 1.223 98 D CA -0.153 53.843 54.000 -0.006 0.000 0.886 98 D CB -0.358 40.439 40.800 -0.005 0.000 1.120 98 D HN 0.176 nan 8.370 nan 0.000 0.482 99 c N 3.526 122.122 118.600 -0.007 0.000 2.469 99 c HA 0.219 4.789 4.570 -0.000 0.000 0.298 99 c C 2.107 176.195 174.090 -0.004 0.000 1.436 99 c CA -0.472 55.852 56.329 -0.007 0.000 1.783 99 c CB -1.430 41.076 42.510 -0.007 0.000 2.726 99 c HN 0.636 nan 8.230 nan 0.000 0.541 100 S N 1.585 117.283 115.700 -0.004 0.000 2.356 100 S HA -0.101 4.369 4.470 -0.000 0.000 0.223 100 S C 2.076 176.676 174.600 -0.001 0.000 1.032 100 S CA 2.124 60.322 58.200 -0.002 0.000 1.005 100 S CB -0.151 63.048 63.200 -0.002 0.000 0.867 100 S HN 0.817 nan 8.310 nan 0.000 0.449 101 G N 0.448 109.247 108.800 -0.002 0.000 2.838 101 G HA2 0.274 4.234 3.960 -0.000 0.000 0.210 101 G HA3 0.274 4.234 3.960 -0.000 0.000 0.210 101 G C 0.289 175.189 174.900 -0.001 0.000 1.153 101 G CA -0.248 44.852 45.100 -0.001 0.000 0.778 101 G HN 0.332 nan 8.290 nan 0.000 0.539 102 L N 1.634 122.855 121.223 -0.002 0.000 2.397 102 L HA 0.303 4.643 4.340 -0.000 0.000 0.271 102 L C -2.057 174.813 176.870 0.001 0.000 1.148 102 L CA -1.767 53.071 54.840 -0.002 0.000 0.825 102 L CB 0.512 42.567 42.059 -0.007 0.000 1.117 102 L HN -0.091 nan 8.230 nan 0.000 0.456 103 P HA 0.171 nan 4.420 nan 0.000 0.271 103 P C -0.661 176.643 177.300 0.007 0.000 1.226 103 P CA -0.279 62.825 63.100 0.006 0.000 0.765 103 P CB 0.854 32.560 31.700 0.009 0.000 0.835 104 A N 3.679 126.503 122.820 0.007 0.000 2.409 104 A HA 0.332 4.652 4.320 -0.000 0.000 0.262 104 A C 1.287 178.876 177.584 0.009 0.000 1.113 104 A CA -0.190 51.851 52.037 0.007 0.000 0.790 104 A CB -0.491 18.512 19.000 0.006 0.000 1.046 104 A HN 0.729 nan 8.150 nan 0.000 0.496 105 R N -0.083 120.424 120.500 0.012 0.000 3.997 105 R HA -0.186 4.154 4.340 -0.000 0.000 0.431 105 R C -0.575 175.734 176.300 0.015 0.000 1.066 105 R CA 1.365 57.473 56.100 0.013 0.000 1.382 105 R CB -1.882 28.423 30.300 0.009 0.000 1.978 105 R HN 0.710 nan 8.270 nan 0.000 0.550 106 L N 2.884 124.116 121.223 0.016 0.000 2.477 106 L HA 0.041 4.381 4.340 -0.000 0.000 0.272 106 L C 0.874 177.760 176.870 0.026 0.000 1.157 106 L CA 0.534 55.385 54.840 0.019 0.000 0.889 106 L CB 0.777 42.847 42.059 0.019 0.000 1.158 106 L HN 0.230 nan 8.230 nan 0.000 0.473 107 Q N 2.802 122.619 119.800 0.028 0.000 2.394 107 Q HA 0.381 4.721 4.340 -0.000 0.000 0.248 107 Q C -0.440 175.584 176.000 0.040 0.000 0.992 107 Q CA -0.221 55.603 55.803 0.035 0.000 0.888 107 Q CB 1.816 30.570 28.738 0.025 0.000 1.257 107 Q HN 0.544 nan 8.270 nan 0.000 0.462 108 V N -1.990 117.951 119.914 0.046 0.000 3.007 108 V HA 0.496 4.616 4.120 -0.000 0.000 0.311 108 V C -0.945 175.143 176.094 -0.011 0.000 1.120 108 V CA -1.240 61.072 62.300 0.020 0.000 0.980 108 V CB 1.815 33.644 31.823 0.011 0.000 1.033 108 V HN 0.955 nan 8.190 nan 0.000 0.429 109 c N 3.798 122.299 118.600 -0.165 0.000 2.239 109 c HA 0.811 5.381 4.570 -0.000 0.000 0.325 109 c C 1.119 175.072 174.090 -0.228 0.000 1.231 109 c CA 0.390 56.530 56.329 -0.315 0.000 1.652 109 c CB -0.855 41.116 42.510 -0.898 0.000 2.284 109 c HN 1.439 nan 8.230 nan 0.000 0.499 110 G N 4.058 112.859 108.800 0.003 0.000 2.527 110 G HA2 0.311 4.271 3.960 -0.000 0.000 0.248 110 G HA3 0.311 4.271 3.960 -0.000 0.000 0.248 110 G C 0.992 175.880 174.900 -0.020 0.000 1.231 110 G CA 0.367 45.489 45.100 0.038 0.000 0.838 110 G HN 1.247 nan 8.290 nan 0.000 0.570 111 S N -0.072 115.622 115.700 -0.009 0.000 2.537 111 S HA -0.140 4.330 4.470 -0.000 0.000 0.240 111 S C 1.358 175.996 174.600 0.063 0.000 0.981 111 S CA 1.372 59.586 58.200 0.023 0.000 0.948 111 S CB -0.082 63.137 63.200 0.030 0.000 0.759 111 S HN 0.684 nan 8.310 nan 0.000 0.531 112 D N 0.160 120.604 120.400 0.074 0.000 2.340 112 D HA 0.220 4.860 4.640 -0.000 0.000 0.220 112 D C 1.424 177.758 176.300 0.056 0.000 1.039 112 D CA 0.561 54.614 54.000 0.088 0.000 0.866 112 D CB -0.743 40.124 40.800 0.112 0.000 0.913 112 D HN 0.553 nan 8.370 nan 0.000 0.523 113 G N -0.386 108.423 108.800 0.014 0.000 2.159 113 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.256 113 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.256 113 G C 0.389 175.249 174.900 -0.068 0.000 0.977 113 G CA 0.156 45.228 45.100 -0.047 0.000 0.652 113 G HN 0.844 nan 8.290 nan 0.000 0.531 114 A N 0.044 122.833 122.820 -0.051 0.000 2.306 114 A HA 0.796 5.116 4.320 -0.000 0.000 0.314 114 A C 0.559 178.033 177.584 -0.183 0.000 1.164 114 A CA 0.542 52.477 52.037 -0.170 0.000 0.822 114 A CB 0.780 19.584 19.000 -0.326 0.000 1.130 114 A HN 0.668 nan 8.150 nan 0.000 0.496 115 T N 2.229 116.646 114.554 -0.229 0.000 2.884 115 T HA 0.428 4.778 4.350 -0.000 0.000 0.298 115 T C -0.854 173.648 174.700 -0.331 0.000 0.998 115 T CA 0.967 62.966 62.100 -0.168 0.000 1.124 115 T CB -0.180 68.621 68.868 -0.112 0.000 0.931 115 T HN 0.398 nan 8.240 nan 0.000 0.531 116 Y N 0.646 120.906 120.300 -0.065 0.000 2.509 116 Y HA 0.431 4.981 4.550 -0.000 0.000 0.341 116 Y C 1.452 177.329 175.900 -0.039 0.000 1.038 116 Y CA -1.252 56.817 58.100 -0.052 0.000 1.089 116 Y CB 1.443 39.870 38.460 -0.055 0.000 1.241 116 Y HN 0.490 nan 8.280 nan 0.000 0.468 117 R N 0.387 120.959 120.500 0.119 0.000 2.115 117 R HA -0.076 4.264 4.340 -0.000 0.000 0.230 117 R C -0.883 175.451 176.300 0.056 0.000 1.111 117 R CA 1.885 58.019 56.100 0.057 0.000 0.976 117 R CB 0.023 30.346 30.300 0.039 0.000 0.870 117 R HN 0.943 nan 8.270 nan 0.000 0.445 118 D N -3.505 116.937 120.400 0.070 0.000 2.671 118 D HA -0.036 4.604 4.640 -0.000 0.000 0.273 118 D C -0.201 176.113 176.300 0.023 0.000 1.264 118 D CA -0.715 53.309 54.000 0.040 0.000 0.788 118 D CB 0.448 41.262 40.800 0.023 0.000 1.324 118 D HN -0.096 nan 8.370 nan 0.000 0.424 119 E N -0.461 119.738 120.200 -0.002 0.000 2.171 119 E HA -0.258 4.092 4.350 -0.000 0.000 0.197 119 E C 1.526 178.093 176.600 -0.056 0.000 0.997 119 E CA 1.780 58.157 56.400 -0.038 0.000 0.810 119 E CB -0.051 29.631 29.700 -0.029 0.000 0.738 119 E HN 0.495 nan 8.360 nan 0.000 0.467 120 c N 1.092 119.676 118.600 -0.027 0.000 2.432 120 c HA -0.101 4.469 4.570 -0.000 0.000 0.277 120 c C 2.380 176.449 174.090 -0.034 0.000 1.249 120 c CA 1.130 57.443 56.329 -0.027 0.000 1.725 120 c CB -0.868 41.637 42.510 -0.009 0.000 2.028 120 c HN 0.478 nan 8.230 nan 0.000 0.477 121 E N 0.445 120.638 120.200 -0.011 0.000 2.153 121 E HA -0.185 4.165 4.350 -0.000 0.000 0.194 121 E C 2.038 178.576 176.600 -0.103 0.000 0.988 121 E CA 1.114 57.521 56.400 0.011 0.000 0.811 121 E CB -0.716 29.052 29.700 0.114 0.000 0.746 121 E HN 0.794 nan 8.360 nan 0.000 0.466 122 L N 1.099 122.166 121.223 -0.259 0.000 2.056 122 L HA -0.141 4.199 4.340 -0.000 0.000 0.207 122 L C 2.424 179.098 176.870 -0.325 0.000 1.078 122 L CA 1.231 55.713 54.840 -0.596 0.000 0.749 122 L CB -0.002 41.694 42.059 -0.605 0.000 0.901 122 L HN -0.048 nan 8.230 nan 0.000 0.433 123 R N 0.253 120.647 120.500 -0.178 0.000 2.096 123 R HA -0.135 4.205 4.340 -0.000 0.000 0.235 123 R C 2.237 178.489 176.300 -0.079 0.000 1.127 123 R CA 1.383 57.419 56.100 -0.106 0.000 0.968 123 R CB -1.002 29.258 30.300 -0.066 0.000 0.861 123 R HN 0.543 nan 8.270 nan 0.000 0.440 124 A N 1.541 124.319 122.820 -0.070 0.000 1.873 124 A HA -0.030 4.290 4.320 -0.000 0.000 0.215 124 A C 2.447 180.012 177.584 -0.031 0.000 1.186 124 A CA 1.690 53.707 52.037 -0.034 0.000 0.616 124 A CB -0.592 18.401 19.000 -0.013 0.000 0.823 124 A HN 0.353 nan 8.150 nan 0.000 0.442 125 A N -0.263 122.519 122.820 -0.064 0.000 1.972 125 A HA -0.140 4.180 4.320 -0.000 0.000 0.219 125 A C 2.191 179.752 177.584 -0.038 0.000 1.169 125 A CA 1.766 53.772 52.037 -0.052 0.000 0.635 125 A CB -0.481 18.493 19.000 -0.043 0.000 0.810 125 A HN 0.609 nan 8.150 nan 0.000 0.446 126 R N -0.517 119.943 120.500 -0.066 0.000 2.070 126 R HA -0.188 4.152 4.340 -0.000 0.000 0.233 126 R C 2.303 178.624 176.300 0.035 0.000 1.137 126 R CA 1.981 58.080 56.100 -0.002 0.000 0.945 126 R CB -1.109 29.164 30.300 -0.045 0.000 0.845 126 R HN 0.533 nan 8.270 nan 0.000 0.430 127 c N 1.432 120.037 118.600 0.008 0.000 2.403 127 c HA -0.032 4.538 4.570 -0.000 0.000 0.279 127 c C 1.668 175.781 174.090 0.039 0.000 1.269 127 c CA 0.702 57.041 56.329 0.017 0.000 1.774 127 c CB -1.132 41.381 42.510 0.005 0.000 1.993 127 c HN 0.431 nan 8.230 nan 0.000 0.496 128 R N 0.289 120.824 120.500 0.058 0.000 4.464 128 R HA 0.260 4.600 4.340 -0.000 0.000 0.229 128 R C 1.295 177.689 176.300 0.157 0.000 1.916 128 R CA 0.629 56.779 56.100 0.084 0.000 1.601 128 R CB -0.767 29.576 30.300 0.071 0.000 1.315 128 R HN 0.761 nan 8.270 nan 0.000 0.725 129 G N 0.713 109.579 108.800 0.110 0.000 2.137 129 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.237 129 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.237 129 G C -0.405 174.479 174.900 -0.027 0.000 1.002 129 G CA -0.192 44.942 45.100 0.058 0.000 0.702 129 G HN 0.585 nan 8.290 nan 0.000 0.515 130 H N -0.358 118.711 119.070 -0.002 0.000 2.379 130 H HA 0.370 4.926 4.556 -0.000 0.000 0.229 130 H C -1.523 173.795 175.328 -0.016 0.000 1.423 130 H CA -1.139 54.906 56.048 -0.004 0.000 1.375 130 H CB 1.289 31.053 29.762 0.004 0.000 1.592 130 H HN 0.169 nan 8.280 nan 0.000 0.507 131 P HA -0.090 nan 4.420 nan 0.000 0.226 131 P C 0.514 177.820 177.300 0.009 0.000 1.153 131 P CA 0.977 64.082 63.100 0.009 0.000 0.777 131 P CB 0.677 32.371 31.700 -0.010 0.000 0.794 132 D N -0.732 119.678 120.400 0.017 0.000 2.348 132 D HA 0.025 4.665 4.640 -0.000 0.000 0.211 132 D C 0.815 177.130 176.300 0.025 0.000 0.998 132 D CA -0.016 53.994 54.000 0.016 0.000 0.873 132 D CB -0.070 40.737 40.800 0.013 0.000 0.925 132 D HN 0.144 nan 8.370 nan 0.000 0.524 133 L N 1.879 123.126 121.223 0.040 0.000 2.534 133 L HA 0.083 4.423 4.340 -0.000 0.000 0.271 133 L C 0.256 177.100 176.870 -0.044 0.000 1.178 133 L CA 0.227 55.072 54.840 0.008 0.000 0.907 133 L CB 0.230 42.285 42.059 -0.007 0.000 1.164 133 L HN -0.088 nan 8.230 nan 0.000 0.482 134 S N 3.101 118.773 115.700 -0.047 0.000 2.685 134 S HA 0.621 5.091 4.470 -0.000 0.000 0.282 134 S C -0.745 173.813 174.600 -0.070 0.000 1.159 134 S CA -1.008 57.157 58.200 -0.059 0.000 0.833 134 S CB 1.109 64.293 63.200 -0.027 0.000 1.151 134 S HN 0.333 nan 8.310 nan 0.000 0.485 135 V N 2.606 122.483 119.914 -0.062 0.000 2.397 135 V HA 0.156 4.276 4.120 -0.000 0.000 0.262 135 V C 1.347 177.419 176.094 -0.036 0.000 1.047 135 V CA 0.069 62.334 62.300 -0.059 0.000 1.003 135 V CB 0.088 31.888 31.823 -0.038 0.000 1.037 135 V HN 0.965 nan 8.190 nan 0.000 0.480 136 M N 5.931 125.484 119.600 -0.078 0.000 2.160 136 M HA 0.103 4.583 4.480 -0.000 0.000 0.264 136 M C 0.208 176.548 176.300 0.066 0.000 1.073 136 M CA 1.589 56.868 55.300 -0.035 0.000 1.142 136 M CB 0.359 32.902 32.600 -0.095 0.000 1.358 136 M HN 0.731 nan 8.290 nan 0.000 0.422 137 Y N -2.409 117.904 120.300 0.021 0.000 2.638 137 Y HA 0.598 5.148 4.550 -0.000 0.000 0.335 137 Y C -1.101 174.812 175.900 0.022 0.000 1.155 137 Y CA -2.001 56.111 58.100 0.020 0.000 1.046 137 Y CB 0.315 38.786 38.460 0.018 0.000 1.303 137 Y HN -0.187 nan 8.280 nan 0.000 0.460 138 R N 1.538 122.185 120.500 0.246 0.000 2.694 138 R HA 0.516 4.856 4.340 -0.000 0.000 0.268 138 R C 0.513 176.941 176.300 0.214 0.000 1.061 138 R CA 0.656 56.849 56.100 0.156 0.000 1.133 138 R CB 0.149 30.516 30.300 0.112 0.000 1.020 138 R HN 1.345 nan 8.270 nan 0.000 0.475 139 G N 1.412 110.286 108.800 0.123 0.000 2.795 139 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.664 139 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.664 139 G C -0.458 174.509 174.900 0.111 0.000 1.381 139 G CA -0.185 44.986 45.100 0.118 0.000 0.853 139 G HN 0.828 nan 8.290 nan 0.000 0.545 140 R N -1.107 119.445 120.500 0.087 0.000 2.784 140 R HA 0.469 4.809 4.340 -0.000 0.000 0.266 140 R C 0.533 176.905 176.300 0.120 0.000 1.044 140 R CA -0.015 56.119 56.100 0.057 0.000 1.151 140 R CB -0.096 30.223 30.300 0.032 0.000 1.037 140 R HN 0.670 nan 8.270 nan 0.000 0.478 141 c N 2.092 120.714 118.600 0.036 0.000 2.642 141 c HA 0.198 4.768 4.570 -0.000 0.000 0.420 141 c C 0.488 174.676 174.090 0.163 0.000 1.349 141 c CA -0.336 56.043 56.329 0.085 0.000 1.821 141 c CB -0.486 41.999 42.510 -0.040 0.000 2.637 141 c HN 0.635 nan 8.230 nan 0.000 0.605 142 R N 1.925 122.580 120.500 0.258 0.000 2.720 142 R HA 0.532 4.872 4.340 -0.000 0.000 0.272 142 R C 0.578 176.924 176.300 0.077 0.000 0.991 142 R CA -0.495 55.685 56.100 0.134 0.000 1.010 142 R CB 0.600 30.953 30.300 0.089 0.000 1.141 142 R HN 0.705 nan 8.270 nan 0.000 0.494 143 K N -0.097 120.331 120.400 0.048 0.000 2.410 143 K HA 0.152 4.472 4.320 -0.000 0.000 0.200 143 K C 0.432 177.042 176.600 0.017 0.000 1.023 143 K CA 0.246 56.550 56.287 0.029 0.000 1.149 143 K CB 0.341 32.856 32.500 0.025 0.000 0.859 143 K HN 0.520 nan 8.250 nan 0.000 0.514 144 S N -2.188 113.515 115.700 0.005 0.000 2.567 144 S HA 0.298 4.768 4.470 -0.000 0.000 0.270 144 S C 0.136 174.697 174.600 -0.066 0.000 1.152 144 S CA -0.166 58.019 58.200 -0.024 0.000 0.835 144 S CB 1.184 64.366 63.200 -0.029 0.000 1.115 144 S HN 0.278 nan 8.310 nan 0.000 0.459 145 c N 2.278 120.828 118.600 -0.082 0.000 2.539 145 c HA 0.156 4.726 4.570 -0.000 0.000 0.268 145 c C 2.413 176.407 174.090 -0.159 0.000 1.395 145 c CA 0.567 56.824 56.329 -0.120 0.000 1.757 145 c CB -1.318 41.145 42.510 -0.079 0.000 1.851 145 c HN 1.040 nan 8.230 nan 0.000 0.545 146 E N 1.365 121.446 120.200 -0.198 0.000 2.108 146 E HA -0.239 4.111 4.350 -0.000 0.000 0.203 146 E C 1.520 177.862 176.600 -0.431 0.000 1.022 146 E CA 1.815 58.004 56.400 -0.351 0.000 0.823 146 E CB -0.257 29.146 29.700 -0.494 0.000 0.744 146 E HN 0.681 nan 8.360 nan 0.000 0.456 147 H N -1.474 117.550 119.070 -0.076 0.000 2.672 147 H HA 0.273 4.829 4.556 -0.000 0.000 0.277 147 H C -0.394 174.853 175.328 -0.135 0.000 1.074 147 H CA -0.058 55.944 56.048 -0.077 0.000 1.173 147 H CB 0.263 29.997 29.762 -0.046 0.000 1.558 147 H HN -0.039 nan 8.280 nan 0.000 0.539 148 V N 2.723 122.541 119.914 -0.160 0.000 2.455 148 V HA 0.046 4.166 4.120 -0.000 0.000 0.273 148 V C 0.485 176.436 176.094 -0.238 0.000 1.045 148 V CA -0.336 61.733 62.300 -0.386 0.000 0.976 148 V CB 1.587 32.998 31.823 -0.687 0.000 0.993 148 V HN -0.042 nan 8.190 nan 0.000 0.475 149 V N 5.235 125.048 119.914 -0.168 0.000 2.333 149 V HA 0.232 4.352 4.120 -0.000 0.000 0.274 149 V C 0.236 176.313 176.094 -0.028 0.000 1.028 149 V CA -0.474 61.790 62.300 -0.061 0.000 0.851 149 V CB 1.008 32.830 31.823 -0.001 0.000 1.000 149 V HN 0.964 nan 8.190 nan 0.000 0.456 150 c N 7.276 125.866 118.600 -0.017 0.000 2.452 150 c HA 0.408 4.978 4.570 -0.000 0.000 0.379 150 c C -1.717 172.402 174.090 0.049 0.000 1.275 150 c CA -1.141 55.211 56.329 0.039 0.000 2.056 150 c CB 0.397 42.926 42.510 0.033 0.000 2.506 150 c HN 0.666 nan 8.230 nan 0.000 0.560 151 P HA 0.032 nan 4.420 nan 0.000 0.263 151 P C 0.078 177.405 177.300 0.044 0.000 1.175 151 P CA 0.365 63.496 63.100 0.052 0.000 0.761 151 P CB 0.370 32.103 31.700 0.055 0.000 0.794 152 R N 4.640 125.163 120.500 0.038 0.000 2.590 152 R HA 0.102 4.442 4.340 -0.000 0.000 0.274 152 R C -1.333 174.989 176.300 0.037 0.000 1.061 152 R CA -0.908 55.215 56.100 0.037 0.000 1.081 152 R CB 0.118 30.437 30.300 0.031 0.000 0.984 152 R HN 0.416 nan 8.270 nan 0.000 0.448 153 P HA 0.134 nan 4.420 nan 0.000 0.241 153 P C -0.925 176.412 177.300 0.061 0.000 1.783 153 P CA -0.132 63.000 63.100 0.054 0.000 1.052 153 P CB 0.497 32.231 31.700 0.057 0.000 1.594 154 Q N 0.154 119.983 119.800 0.048 0.000 2.382 154 Q HA 0.408 4.748 4.340 -0.000 0.000 0.229 154 Q C -0.056 175.969 176.000 0.043 0.000 1.006 154 Q CA 0.067 55.893 55.803 0.039 0.000 0.916 154 Q CB 0.692 29.456 28.738 0.043 0.000 1.235 154 Q HN 0.095 nan 8.270 nan 0.000 0.512 155 S N -0.095 115.615 115.700 0.016 0.000 2.566 155 S HA 0.355 4.825 4.470 -0.000 0.000 0.298 155 S C -1.114 173.491 174.600 0.009 0.000 1.083 155 S CA -0.786 57.423 58.200 0.015 0.000 0.978 155 S CB 1.586 64.767 63.200 -0.031 0.000 1.073 155 S HN 0.691 nan 8.310 nan 0.000 0.491 156 c N 3.831 122.435 118.600 0.007 0.000 2.347 156 c HA 0.797 5.367 4.570 -0.000 0.000 0.353 156 c C 0.160 174.256 174.090 0.010 0.000 1.273 156 c CA -0.204 56.127 56.329 0.004 0.000 1.861 156 c CB -1.477 41.004 42.510 -0.049 0.000 2.420 156 c HN 0.715 nan 8.230 nan 0.000 0.542 157 V N 5.366 125.307 119.914 0.045 0.000 3.126 157 V HA 0.936 5.056 4.120 -0.000 0.000 0.314 157 V C -0.364 175.790 176.094 0.100 0.000 1.138 157 V CA -0.532 61.794 62.300 0.044 0.000 1.034 157 V CB 1.344 33.174 31.823 0.012 0.000 1.075 157 V HN 0.981 nan 8.190 nan 0.000 0.442 158 V N -0.407 119.556 119.914 0.081 0.000 2.735 158 V HA 0.797 4.917 4.120 -0.000 0.000 0.310 158 V C -0.435 175.720 176.094 0.102 0.000 1.061 158 V CA -0.385 61.980 62.300 0.110 0.000 0.913 158 V CB 1.223 33.078 31.823 0.054 0.000 1.005 158 V HN 1.170 nan 8.190 nan 0.000 0.428 159 D N 3.253 123.739 120.400 0.144 0.000 2.469 159 D HA 0.155 4.795 4.640 -0.000 0.000 0.278 159 D C 1.279 177.611 176.300 0.053 0.000 1.231 159 D CA 0.064 54.116 54.000 0.087 0.000 1.075 159 D CB 0.216 41.087 40.800 0.119 0.000 1.121 159 D HN 0.607 nan 8.370 nan 0.000 0.571 160 Q N -1.065 118.757 119.800 0.037 0.000 2.436 160 Q HA -0.073 4.267 4.340 -0.000 0.000 0.209 160 Q C 0.891 176.909 176.000 0.031 0.000 0.965 160 Q CA 1.261 57.080 55.803 0.026 0.000 0.910 160 Q CB -0.716 28.032 28.738 0.017 0.000 0.980 160 Q HN 0.469 nan 8.270 nan 0.000 0.491 161 T N -0.352 114.229 114.554 0.044 0.000 3.060 161 T HA 0.298 4.648 4.350 -0.000 0.000 0.249 161 T C 1.017 175.739 174.700 0.037 0.000 1.079 161 T CA 0.822 62.947 62.100 0.040 0.000 1.013 161 T CB 0.067 68.964 68.868 0.049 0.000 0.975 161 T HN 0.656 nan 8.240 nan 0.000 0.518 162 G N 1.894 110.720 108.800 0.043 0.000 2.225 162 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.254 162 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.254 162 G C 0.480 175.402 174.900 0.037 0.000 0.988 162 G CA 0.403 45.524 45.100 0.035 0.000 0.625 162 G HN 0.854 nan 8.290 nan 0.000 0.527 163 S N 0.045 115.772 115.700 0.044 0.000 2.603 163 S HA 0.784 5.254 4.470 -0.000 0.000 0.268 163 S C 0.273 174.869 174.600 -0.006 0.000 1.317 163 S CA 0.549 58.755 58.200 0.010 0.000 1.012 163 S CB 2.057 65.246 63.200 -0.018 0.000 0.926 163 S HN 1.911 nan 8.310 nan 0.000 0.539 164 A N 2.309 125.093 122.820 -0.059 0.000 2.304 164 A HA 0.650 4.970 4.320 -0.000 0.000 0.323 164 A C -0.335 177.199 177.584 -0.084 0.000 1.195 164 A CA -0.764 51.264 52.037 -0.014 0.000 0.826 164 A CB 0.478 19.475 19.000 -0.006 0.000 1.184 164 A HN 0.944 nan 8.150 nan 0.000 0.496 165 H N 0.108 119.259 119.070 0.134 0.000 2.622 165 H HA 0.368 4.924 4.556 -0.000 0.000 0.363 165 H C -0.921 174.484 175.328 0.129 0.000 1.151 165 H CA -0.371 55.768 56.048 0.151 0.000 1.184 165 H CB 1.897 31.701 29.762 0.070 0.000 1.643 165 H HN 0.678 nan 8.280 nan 0.000 0.531 166 c N 2.635 121.405 118.600 0.284 0.000 2.330 166 c HA 0.590 5.160 4.570 -0.000 0.000 0.344 166 c C 0.330 174.491 174.090 0.120 0.000 1.273 166 c CA -0.415 56.020 56.329 0.177 0.000 1.879 166 c CB 0.420 43.050 42.510 0.199 0.000 2.376 166 c HN 0.458 nan 8.230 nan 0.000 0.534 167 V N 3.401 123.348 119.914 0.055 0.000 3.178 167 V HA 0.471 4.591 4.120 -0.000 0.000 0.302 167 V C -0.936 175.136 176.094 -0.036 0.000 1.262 167 V CA -0.510 61.791 62.300 0.002 0.000 1.030 167 V CB 2.585 34.392 31.823 -0.028 0.000 1.074 167 V HN 0.583 nan 8.190 nan 0.000 0.438 168 V N 2.369 122.251 119.914 -0.054 0.000 2.311 168 V HA 0.334 4.454 4.120 -0.000 0.000 0.275 168 V C 0.114 176.126 176.094 -0.136 0.000 1.022 168 V CA -0.509 61.751 62.300 -0.066 0.000 0.830 168 V CB 0.933 32.738 31.823 -0.031 0.000 1.012 168 V HN 0.964 nan 8.190 nan 0.000 0.452 169 c N 4.421 122.871 118.600 -0.250 0.000 2.520 169 c HA 0.376 4.945 4.570 -0.000 0.000 0.376 169 c C 1.096 175.051 174.090 -0.224 0.000 1.268 169 c CA -0.759 55.311 56.329 -0.433 0.000 2.414 169 c CB 0.249 42.049 42.510 -1.183 0.000 2.521 169 c HN 0.894 nan 8.230 nan 0.000 0.618 170 R N 1.510 121.913 120.500 -0.161 0.000 2.343 170 R HA 0.279 4.619 4.340 -0.000 0.000 0.326 170 R C 0.825 177.209 176.300 0.140 0.000 1.055 170 R CA 0.332 56.422 56.100 -0.016 0.000 0.961 170 R CB 0.265 30.545 30.300 -0.033 0.000 0.978 170 R HN 0.942 nan 8.270 nan 0.000 0.443 171 A N 5.040 127.953 122.820 0.154 0.000 1.872 171 A HA 0.048 4.368 4.320 -0.000 0.000 0.214 171 A C 1.008 178.656 177.584 0.107 0.000 1.187 171 A CA 1.020 53.179 52.037 0.203 0.000 0.614 171 A CB -0.377 18.706 19.000 0.138 0.000 0.826 171 A HN 0.831 nan 8.150 nan 0.000 0.442 172 A N 0.533 123.387 122.820 0.056 0.000 2.520 172 A HA 0.447 4.767 4.320 -0.000 0.000 0.235 172 A C -2.256 175.331 177.584 0.006 0.000 1.065 172 A CA -0.833 51.218 52.037 0.023 0.000 0.764 172 A CB -0.698 18.307 19.000 0.009 0.000 1.002 172 A HN 0.295 nan 8.150 nan 0.000 0.502 173 P HA 0.121 nan 4.420 nan 0.000 0.266 173 P C -0.588 176.666 177.300 -0.076 0.000 1.195 173 P CA -0.085 63.003 63.100 -0.020 0.000 0.768 173 P CB 0.249 31.955 31.700 0.010 0.000 0.838 174 c N 5.646 124.118 118.600 -0.213 0.000 2.527 174 c HA 0.274 4.844 4.570 -0.000 0.000 0.396 174 c C -1.756 172.252 174.090 -0.136 0.000 1.289 174 c CA -0.904 55.215 56.329 -0.350 0.000 2.047 174 c CB -0.387 41.538 42.510 -0.975 0.000 2.568 174 c HN 0.542 nan 8.230 nan 0.000 0.573 175 P HA 0.137 nan 4.420 nan 0.000 0.268 175 P C -0.746 176.657 177.300 0.170 0.000 1.205 175 P CA -0.036 63.101 63.100 0.062 0.000 0.771 175 P CB 0.258 31.980 31.700 0.037 0.000 0.858 176 V N 5.766 125.764 119.914 0.139 0.000 2.427 176 V HA 0.139 4.259 4.120 -0.000 0.000 0.268 176 V C -1.777 174.365 176.094 0.080 0.000 1.046 176 V CA -1.289 61.084 62.300 0.123 0.000 0.970 176 V CB -0.065 31.803 31.823 0.074 0.000 1.001 176 V HN 0.585 nan 8.190 nan 0.000 0.476 177 P HA 0.082 nan 4.420 nan 0.000 0.264 177 P C 0.938 178.257 177.300 0.031 0.000 1.193 177 P CA 0.168 63.297 63.100 0.049 0.000 0.763 177 P CB 0.656 32.382 31.700 0.043 0.000 0.810 178 S N 1.265 116.981 115.700 0.027 0.000 2.345 178 S HA -0.076 4.394 4.470 -0.000 0.000 0.220 178 S C 0.971 175.580 174.600 0.015 0.000 1.031 178 S CA 0.821 59.033 58.200 0.020 0.000 0.996 178 S CB -0.728 62.483 63.200 0.018 0.000 0.882 178 S HN 0.617 nan 8.310 nan 0.000 0.445 179 S N 2.556 118.265 115.700 0.015 0.000 2.651 179 S HA 0.721 5.191 4.470 -0.000 0.000 0.291 179 S C -2.848 171.760 174.600 0.013 0.000 1.141 179 S CA -1.450 56.757 58.200 0.012 0.000 1.027 179 S CB 0.781 63.988 63.200 0.011 0.000 1.043 179 S HN 0.168 nan 8.310 nan 0.000 0.530 180 P HA 0.615 nan 4.420 nan 0.000 0.279 180 P C 0.747 178.055 177.300 0.013 0.000 1.282 180 P CA 0.078 63.184 63.100 0.010 0.000 0.788 180 P CB 0.130 31.834 31.700 0.007 0.000 1.139 181 G N -1.183 107.626 108.800 0.015 0.000 2.183 181 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.168 181 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.168 181 G C 0.471 175.385 174.900 0.023 0.000 1.008 181 G CA -0.215 44.896 45.100 0.019 0.000 0.677 181 G HN 0.521 nan 8.290 nan 0.000 0.498 182 Q N -0.282 119.532 119.800 0.023 0.000 2.171 182 Q HA 0.223 4.563 4.340 -0.000 0.000 0.218 182 Q C 0.049 176.068 176.000 0.032 0.000 0.822 182 Q CA -0.183 55.639 55.803 0.030 0.000 0.987 182 Q CB 0.692 29.452 28.738 0.036 0.000 1.144 182 Q HN 0.595 nan 8.270 nan 0.000 0.494 183 E N 1.112 121.326 120.200 0.023 0.000 2.392 183 E HA 0.198 4.548 4.350 -0.000 0.000 0.264 183 E C -0.843 175.773 176.600 0.027 0.000 1.024 183 E CA 0.529 56.939 56.400 0.017 0.000 0.903 183 E CB 0.641 30.342 29.700 0.002 0.000 0.963 183 E HN 0.119 nan 8.360 nan 0.000 0.432 184 L N 1.767 123.014 121.223 0.040 0.000 2.381 184 L HA 0.457 4.797 4.340 -0.000 0.000 0.268 184 L C -0.928 175.938 176.870 -0.007 0.000 0.997 184 L CA -1.157 53.702 54.840 0.031 0.000 0.818 184 L CB 1.964 44.072 42.059 0.082 0.000 1.310 184 L HN 0.556 nan 8.230 nan 0.000 0.416 185 c N 2.476 120.990 118.600 -0.142 0.000 2.223 185 c HA 0.717 5.286 4.570 -0.000 0.000 0.324 185 c C 0.951 174.983 174.090 -0.097 0.000 1.196 185 c CA -0.557 55.641 56.329 -0.219 0.000 1.628 185 c CB -0.542 41.618 42.510 -0.583 0.000 2.229 185 c HN 0.903 nan 8.230 nan 0.000 0.486 186 G N 4.932 113.766 108.800 0.056 0.000 2.483 186 G HA2 0.116 4.076 3.960 -0.000 0.000 0.248 186 G HA3 0.116 4.076 3.960 -0.000 0.000 0.248 186 G C 0.821 175.750 174.900 0.049 0.000 1.248 186 G CA -0.261 44.921 45.100 0.136 0.000 0.838 186 G HN 0.854 nan 8.290 nan 0.000 0.566 187 N N 1.028 119.757 118.700 0.048 0.000 2.417 187 N HA -0.148 4.592 4.740 -0.000 0.000 0.187 187 N C 1.664 177.196 175.510 0.037 0.000 1.027 187 N CA 1.175 54.247 53.050 0.036 0.000 0.891 187 N CB 0.034 38.542 38.487 0.036 0.000 0.956 187 N HN 0.706 nan 8.380 nan 0.000 0.442 188 N N 0.036 118.769 118.700 0.056 0.000 2.370 188 N HA -0.031 4.709 4.740 -0.000 0.000 0.198 188 N C -0.111 175.405 175.510 0.011 0.000 1.156 188 N CA 0.039 53.117 53.050 0.046 0.000 0.839 188 N CB -0.392 38.145 38.487 0.083 0.000 0.989 188 N HN -0.022 nan 8.380 nan 0.000 0.468 189 N N -1.855 116.840 118.700 -0.009 0.000 2.909 189 N HA -0.154 4.586 4.740 -0.000 0.000 0.242 189 N C -1.351 174.099 175.510 -0.099 0.000 0.975 189 N CA 0.901 53.928 53.050 -0.040 0.000 0.921 189 N CB -1.210 37.264 38.487 -0.023 0.000 1.112 189 N HN 0.158 nan 8.380 nan 0.000 0.581 190 V N 0.546 120.364 119.914 -0.160 0.000 2.481 190 V HA 0.381 4.501 4.120 -0.000 0.000 0.286 190 V C 0.789 176.587 176.094 -0.493 0.000 1.042 190 V CA -0.310 61.771 62.300 -0.364 0.000 0.928 190 V CB 1.828 33.327 31.823 -0.540 0.000 0.986 190 V HN 0.075 nan 8.190 nan 0.000 0.462 191 T N 5.019 119.314 114.554 -0.431 0.000 2.728 191 T HA 0.464 4.814 4.350 -0.000 0.000 0.296 191 T C -0.696 173.756 174.700 -0.412 0.000 0.940 191 T CA 0.187 62.094 62.100 -0.320 0.000 1.013 191 T CB -0.166 68.599 68.868 -0.173 0.000 0.912 191 T HN 0.432 nan 8.240 nan 0.000 0.484 192 Y N 2.675 122.940 120.300 -0.058 0.000 2.330 192 Y HA 0.355 4.905 4.550 -0.000 0.000 0.336 192 Y C 1.568 177.407 175.900 -0.102 0.000 1.036 192 Y CA -1.120 56.943 58.100 -0.062 0.000 1.125 192 Y CB 0.870 39.331 38.460 0.001 0.000 1.194 192 Y HN 0.617 nan 8.280 nan 0.000 0.469 193 I N -0.685 119.835 120.570 -0.083 0.000 3.419 193 I HA 0.156 4.326 4.170 -0.000 0.000 0.286 193 I C 0.274 176.366 176.117 -0.041 0.000 1.268 193 I CA 0.232 61.448 61.300 -0.140 0.000 1.414 193 I CB 0.044 37.884 38.000 -0.267 0.000 1.074 193 I HN 0.406 nan 8.210 nan 0.000 0.457 194 S N -1.066 114.682 115.700 0.081 0.000 2.565 194 S HA 0.383 4.853 4.470 -0.000 0.000 0.269 194 S C 0.388 175.097 174.600 0.181 0.000 1.153 194 S CA -0.266 58.045 58.200 0.186 0.000 0.835 194 S CB 1.663 65.045 63.200 0.303 0.000 1.122 194 S HN 0.043 nan 8.310 nan 0.000 0.462 195 S N 0.367 116.125 115.700 0.097 0.000 2.374 195 S HA -0.162 4.307 4.470 -0.000 0.000 0.227 195 S C 2.090 176.700 174.600 0.016 0.000 1.037 195 S CA 1.609 59.832 58.200 0.038 0.000 1.024 195 S CB -0.957 62.253 63.200 0.017 0.000 0.861 195 S HN 0.840 nan 8.310 nan 0.000 0.456 196 c N 1.704 120.323 118.600 0.033 0.000 2.413 196 c HA -0.168 4.402 4.570 -0.000 0.000 0.276 196 c C 2.412 176.455 174.090 -0.078 0.000 1.248 196 c CA 1.293 57.595 56.329 -0.045 0.000 1.742 196 c CB -1.467 40.992 42.510 -0.085 0.000 2.017 196 c HN 0.641 nan 8.230 nan 0.000 0.481 197 H N -0.303 118.759 119.070 -0.015 0.000 2.326 197 H HA -0.095 4.461 4.556 -0.000 0.000 0.301 197 H C 2.278 177.500 175.328 -0.177 0.000 1.081 197 H CA 2.333 58.382 56.048 0.002 0.000 1.334 197 H CB -0.405 29.429 29.762 0.120 0.000 1.385 197 H HN 0.525 nan 8.280 nan 0.000 0.504 198 M N 0.354 119.821 119.600 -0.222 0.000 2.175 198 M HA -0.165 4.315 4.480 -0.000 0.000 0.264 198 M C 1.944 178.023 176.300 -0.369 0.000 1.063 198 M CA 1.506 56.387 55.300 -0.698 0.000 1.119 198 M CB 0.141 32.417 32.600 -0.540 0.000 1.377 198 M HN 0.113 nan 8.290 nan 0.000 0.415 199 R N -0.296 120.088 120.500 -0.194 0.000 2.091 199 R HA -0.210 4.130 4.340 -0.000 0.000 0.238 199 R C 2.334 178.554 176.300 -0.134 0.000 1.136 199 R CA 2.078 58.091 56.100 -0.145 0.000 0.959 199 R CB -0.573 29.662 30.300 -0.109 0.000 0.856 199 R HN 0.582 nan 8.270 nan 0.000 0.437 200 Q N 0.019 119.764 119.800 -0.091 0.000 2.124 200 Q HA -0.143 4.197 4.340 -0.000 0.000 0.202 200 Q C 1.990 178.062 176.000 0.121 0.000 0.977 200 Q CA 1.602 57.412 55.803 0.011 0.000 0.850 200 Q CB -0.006 28.782 28.738 0.083 0.000 0.901 200 Q HN 0.403 nan 8.270 nan 0.000 0.429 201 A N -0.403 122.425 122.820 0.013 0.000 1.929 201 A HA -0.120 4.200 4.320 -0.000 0.000 0.216 201 A C 2.142 179.736 177.584 0.017 0.000 1.176 201 A CA 1.669 53.736 52.037 0.050 0.000 0.628 201 A CB -0.644 18.306 19.000 -0.084 0.000 0.816 201 A HN 0.412 nan 8.150 nan 0.000 0.444 202 T N -1.102 113.399 114.554 -0.088 0.000 2.737 202 T HA -0.178 4.172 4.350 -0.000 0.000 0.265 202 T C 1.966 176.626 174.700 -0.066 0.000 1.038 202 T CA 1.387 63.443 62.100 -0.073 0.000 1.144 202 T CB -0.812 67.993 68.868 -0.105 0.000 0.866 202 T HN 0.565 nan 8.240 nan 0.000 0.434 203 c N 0.626 119.145 118.600 -0.136 0.000 2.413 203 c HA -0.059 4.511 4.570 -0.000 0.000 0.276 203 c C 2.373 176.321 174.090 -0.237 0.000 1.248 203 c CA 0.544 56.727 56.329 -0.243 0.000 1.742 203 c CB -1.628 40.633 42.510 -0.414 0.000 2.017 203 c HN 0.576 nan 8.230 nan 0.000 0.481 204 F N -0.175 119.763 119.950 -0.021 0.000 2.367 204 F HA 0.028 4.555 4.527 -0.000 0.000 0.298 204 F C 2.015 177.812 175.800 -0.004 0.000 1.094 204 F CA 0.716 58.711 58.000 -0.009 0.000 1.409 204 F CB -0.406 38.592 39.000 -0.004 0.000 1.064 204 F HN 0.164 nan 8.300 nan 0.000 0.528 205 L N 0.265 121.585 121.223 0.162 0.000 2.141 205 L HA 0.094 4.434 4.340 -0.000 0.000 0.209 205 L C 1.810 178.713 176.870 0.054 0.000 1.094 205 L CA 1.991 56.887 54.840 0.094 0.000 0.763 205 L CB -0.772 41.329 42.059 0.071 0.000 0.908 205 L HN 0.288 nan 8.230 nan 0.000 0.437 206 G N -0.621 108.196 108.800 0.028 0.000 2.159 206 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.227 206 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.227 206 G C 0.308 175.212 174.900 0.006 0.000 0.986 206 G CA 0.145 45.251 45.100 0.010 0.000 0.651 206 G HN 0.735 nan 8.290 nan 0.000 0.523 207 R N -1.269 119.233 120.500 0.004 0.000 2.664 207 R HA 0.628 4.968 4.340 -0.000 0.000 0.266 207 R C -0.296 176.002 176.300 -0.002 0.000 1.046 207 R CA -0.248 55.854 56.100 0.004 0.000 0.885 207 R CB 0.129 30.436 30.300 0.011 0.000 1.254 207 R HN 0.253 nan 8.270 nan 0.000 0.465 208 S N 1.219 116.916 115.700 -0.005 0.000 2.599 208 S HA 0.016 4.486 4.470 -0.000 0.000 0.303 208 S C 1.083 175.684 174.600 0.002 0.000 1.267 208 S CA 0.176 58.371 58.200 -0.009 0.000 1.055 208 S CB 0.127 63.324 63.200 -0.004 0.000 0.790 208 S HN 0.496 nan 8.310 nan 0.000 0.500 209 I N 1.660 122.229 120.570 -0.003 0.000 2.899 209 I HA 0.295 4.465 4.170 -0.000 0.000 0.257 209 I C 1.199 177.328 176.117 0.022 0.000 1.115 209 I CA 0.528 61.840 61.300 0.020 0.000 1.451 209 I CB -0.497 37.524 38.000 0.035 0.000 1.251 209 I HN 0.844 nan 8.210 nan 0.000 0.456 210 G N 1.658 110.462 108.800 0.006 0.000 2.722 210 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.686 210 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.686 210 G C -0.496 174.417 174.900 0.021 0.000 1.282 210 G CA -0.421 44.685 45.100 0.009 0.000 0.817 210 G HN 0.484 nan 8.290 nan 0.000 0.605 211 V N 0.910 120.833 119.914 0.016 0.000 2.432 211 V HA 0.687 4.807 4.120 -0.000 0.000 0.275 211 V C 1.598 177.700 176.094 0.013 0.000 1.043 211 V CA 0.384 62.692 62.300 0.013 0.000 0.925 211 V CB 1.417 33.246 31.823 0.010 0.000 0.985 211 V HN 1.127 nan 8.190 nan 0.000 0.466 212 R N 3.077 123.571 120.500 -0.010 0.000 2.064 212 R HA 0.056 4.396 4.340 -0.000 0.000 0.228 212 R C 0.612 176.965 176.300 0.089 0.000 1.144 212 R CA 1.847 57.963 56.100 0.027 0.000 0.932 212 R CB 0.029 30.337 30.300 0.013 0.000 0.833 212 R HN 1.061 nan 8.270 nan 0.000 0.429 213 H N -3.672 115.415 119.070 0.028 0.000 2.966 213 H HA 0.623 5.179 4.556 -0.000 0.000 0.330 213 H C -1.426 173.918 175.328 0.027 0.000 1.292 213 H CA -0.636 55.426 56.048 0.023 0.000 1.127 213 H CB 1.032 30.803 29.762 0.015 0.000 1.863 213 H HN 0.192 nan 8.280 nan 0.000 0.543 214 A N 0.576 123.509 122.820 0.189 0.000 2.351 214 A HA 0.612 4.932 4.320 -0.000 0.000 0.257 214 A C 1.085 178.787 177.584 0.197 0.000 1.087 214 A CA 0.426 52.536 52.037 0.122 0.000 0.798 214 A CB -0.951 18.107 19.000 0.097 0.000 1.033 214 A HN 1.886 nan 8.150 nan 0.000 0.488 215 G N 0.105 108.961 108.800 0.093 0.000 2.829 215 G HA2 0.202 4.162 3.960 -0.000 0.000 0.628 215 G HA3 0.202 4.162 3.960 -0.000 0.000 0.628 215 G C 0.184 175.120 174.900 0.060 0.000 1.412 215 G CA 0.106 45.261 45.100 0.092 0.000 0.864 215 G HN 2.358 nan 8.290 nan 0.000 0.544 216 S N -0.855 114.877 115.700 0.054 0.000 2.573 216 S HA 0.421 4.891 4.470 -0.000 0.000 0.277 216 S C 1.171 175.813 174.600 0.070 0.000 1.346 216 S CA 0.255 58.464 58.200 0.016 0.000 1.034 216 S CB 0.544 63.748 63.200 0.006 0.000 0.879 216 S HN 1.443 nan 8.310 nan 0.000 0.528 217 c N 2.132 120.726 118.600 -0.010 0.000 2.705 217 c HA 0.690 5.260 4.570 -0.000 0.000 0.348 217 c C 1.536 175.679 174.090 0.088 0.000 1.386 217 c CA 0.432 56.781 56.329 0.034 0.000 2.361 217 c CB -0.895 41.590 42.510 -0.042 0.000 2.486 217 c HN 1.699 nan 8.230 nan 0.000 0.728 218 A N 0.000 122.883 122.820 0.104 0.000 2.254 218 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 218 A CA 0.000 52.071 52.037 0.057 0.000 0.836 218 A CB 0.000 19.014 19.000 0.023 0.000 0.831 218 A HN 0.000 nan 8.150 nan 0.000 0.486