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 3gbm_1_I DATA FIRST_RESID 1 DATA SEQUENCE EVQLVESGAE VKKPGSSVKV ScKASGGPFR SYAISWVRQA PGQGPEWMGG DATA SEQUENCE IPIFGTTKYA PKFQGRVTIT ADDFAGTVYM ELRSEDTAMY YcAKHMGYQM DATA SEQUENCE DVWGKGTTVT VSSASTKGPS VFPLAPSSXX XXXXXXTAAL GcLVKDYFPE DATA SEQUENCE PVTVXSWXXX XNSGALTSGX VHTFPAVLQS XSGLYSLSSV VTVPSSSLGT DATA SEQUENCE XXQXTYIcNV NHKPSNTKVD KRV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.590 176.600 -0.017 0.000 1.382 1 E CA 0.000 56.390 56.400 -0.017 0.000 0.976 1 E CB 0.000 29.689 29.700 -0.018 0.000 0.812 2 V N 3.080 122.970 119.914 -0.039 0.000 2.655 2 V HA 0.364 4.484 4.120 0.001 0.000 0.300 2 V C 0.064 176.140 176.094 -0.031 0.000 1.044 2 V CA 0.349 62.630 62.300 -0.032 0.000 1.095 2 V CB 1.115 32.889 31.823 -0.082 0.000 0.952 2 V HN 0.550 nan 8.190 nan 0.000 0.485 3 Q N 4.630 124.425 119.800 -0.007 0.000 2.331 3 Q HA 0.567 4.907 4.340 0.001 0.000 0.267 3 Q C -1.302 174.695 176.000 -0.005 0.000 1.006 3 Q CA -0.617 55.184 55.803 -0.004 0.000 0.818 3 Q CB 2.465 31.207 28.738 0.006 0.000 1.276 3 Q HN 0.587 nan 8.270 nan 0.000 0.450 4 L N 2.517 123.731 121.223 -0.015 0.000 2.287 4 L HA 0.564 4.904 4.340 0.001 0.000 0.287 4 L C -0.602 176.261 176.870 -0.010 0.000 1.022 4 L CA -0.864 53.958 54.840 -0.032 0.000 0.814 4 L CB 1.466 43.479 42.059 -0.078 0.000 1.217 4 L HN 0.249 nan 8.230 nan 0.000 0.420 5 V N 3.231 123.139 119.914 -0.009 0.000 2.487 5 V HA 0.382 4.502 4.120 0.001 0.000 0.298 5 V C -0.211 175.892 176.094 0.015 0.000 1.028 5 V CA -0.660 61.647 62.300 0.011 0.000 0.860 5 V CB 1.973 33.804 31.823 0.014 0.000 0.991 5 V HN 0.756 nan 8.190 nan 0.000 0.427 6 E N 2.545 122.771 120.200 0.043 0.000 2.235 6 E HA 0.613 4.963 4.350 0.001 0.000 0.265 6 E C -0.375 176.269 176.600 0.074 0.000 0.940 6 E CA -0.738 55.712 56.400 0.083 0.000 0.819 6 E CB 1.873 31.652 29.700 0.132 0.000 1.206 6 E HN 0.649 nan 8.360 nan 0.000 0.409 7 S N 0.412 116.164 115.700 0.085 0.000 2.626 7 S HA 0.374 4.844 4.470 0.001 0.000 0.257 7 S C 0.766 175.392 174.600 0.043 0.000 1.288 7 S CA -0.565 57.668 58.200 0.056 0.000 0.980 7 S CB 0.612 63.845 63.200 0.056 0.000 0.975 7 S HN 0.649 nan 8.310 nan 0.000 0.577 8 G N -0.505 108.309 108.800 0.024 0.000 2.651 8 G HA2 0.497 4.457 3.960 0.001 0.000 0.260 8 G HA3 0.497 4.457 3.960 0.001 0.000 0.260 8 G C 0.211 175.112 174.900 0.002 0.000 1.216 8 G CA -0.499 44.607 45.100 0.010 0.000 0.913 8 G HN 1.177 nan 8.290 nan 0.000 0.535 9 A N -0.155 122.661 122.820 -0.007 0.000 2.520 9 A HA 0.434 4.754 4.320 0.001 0.000 0.235 9 A C 0.304 177.873 177.584 -0.025 0.000 1.065 9 A CA 0.361 52.391 52.037 -0.013 0.000 0.764 9 A CB 0.184 19.168 19.000 -0.026 0.000 1.002 9 A HN 0.521 nan 8.150 nan 0.000 0.502 10 E N 0.676 120.862 120.200 -0.023 0.000 2.222 10 E HA 0.551 4.901 4.350 0.001 0.000 0.267 10 E C -1.355 175.237 176.600 -0.014 0.000 0.884 10 E CA -0.539 55.843 56.400 -0.030 0.000 0.764 10 E CB 2.008 31.675 29.700 -0.055 0.000 1.169 10 E HN 0.325 nan 8.360 nan 0.000 0.413 11 V N 3.122 123.030 119.914 -0.011 0.000 2.588 11 V HA 0.531 4.652 4.120 0.001 0.000 0.304 11 V C -0.292 175.841 176.094 0.065 0.000 1.042 11 V CA -0.779 61.536 62.300 0.025 0.000 0.877 11 V CB 2.005 33.800 31.823 -0.048 0.000 0.996 11 V HN 0.431 nan 8.190 nan 0.000 0.425 12 K N 2.887 123.355 120.400 0.114 0.000 2.542 12 K HA 0.460 4.780 4.320 0.001 0.000 0.259 12 K C -1.216 175.448 176.600 0.107 0.000 0.932 12 K CA -0.876 55.462 56.287 0.085 0.000 0.820 12 K CB 2.789 35.310 32.500 0.036 0.000 1.345 12 K HN 0.483 nan 8.250 nan 0.000 0.432 13 K N 2.827 123.274 120.400 0.078 0.000 2.270 13 K HA 0.248 4.568 4.320 0.001 0.000 0.276 13 K C -2.222 174.398 176.600 0.032 0.000 1.023 13 K CA -1.625 54.694 56.287 0.053 0.000 0.955 13 K CB 0.540 33.061 32.500 0.035 0.000 0.975 13 K HN 0.342 nan 8.250 nan 0.000 0.471 14 P HA -0.049 nan 4.420 nan 0.000 0.269 14 P C 0.643 177.947 177.300 0.007 0.000 1.209 14 P CA 0.528 63.638 63.100 0.016 0.000 0.776 14 P CB 0.648 32.354 31.700 0.010 0.000 0.876 15 G N 1.023 109.826 108.800 0.004 0.000 2.284 15 G HA2 -0.231 3.729 3.960 0.001 0.000 0.216 15 G HA3 -0.231 3.729 3.960 0.001 0.000 0.216 15 G C 0.486 175.382 174.900 -0.007 0.000 1.009 15 G CA 0.395 45.493 45.100 -0.002 0.000 0.625 15 G HN 0.869 nan 8.290 nan 0.000 0.501 16 S N -0.376 115.321 115.700 -0.005 0.000 2.566 16 S HA 0.851 5.321 4.470 0.001 0.000 0.277 16 S C 0.246 174.830 174.600 -0.026 0.000 1.150 16 S CA 0.646 58.838 58.200 -0.013 0.000 1.032 16 S CB 1.809 65.004 63.200 -0.007 0.000 1.157 16 S HN 0.968 nan 8.310 nan 0.000 0.507 17 S N -0.968 114.709 115.700 -0.039 0.000 2.599 17 S HA 0.758 5.228 4.470 0.001 0.000 0.287 17 S C -1.467 173.086 174.600 -0.079 0.000 1.105 17 S CA -0.635 57.527 58.200 -0.063 0.000 0.899 17 S CB 1.686 64.845 63.200 -0.068 0.000 1.100 17 S HN 0.901 nan 8.310 nan 0.000 0.482 18 V N 2.001 121.843 119.914 -0.120 0.000 2.789 18 V HA 0.677 4.797 4.120 0.001 0.000 0.311 18 V C -1.401 174.581 176.094 -0.187 0.000 1.073 18 V CA -0.627 61.585 62.300 -0.147 0.000 0.921 18 V CB 1.849 33.558 31.823 -0.190 0.000 1.009 18 V HN 0.826 nan 8.190 nan 0.000 0.426 19 K N 5.207 125.515 120.400 -0.154 0.000 2.507 19 K HA 0.672 4.993 4.320 0.001 0.000 0.253 19 K C -1.491 175.035 176.600 -0.123 0.000 0.969 19 K CA -0.463 55.734 56.287 -0.149 0.000 0.908 19 K CB 1.669 34.112 32.500 -0.095 0.000 1.127 19 K HN 0.602 nan 8.250 nan 0.000 0.437 20 V N 2.785 122.554 119.914 -0.242 0.000 2.539 20 V HA 0.363 4.483 4.120 0.001 0.000 0.292 20 V C 0.196 176.248 176.094 -0.070 0.000 1.045 20 V CA -0.608 61.581 62.300 -0.184 0.000 0.945 20 V CB 1.499 33.135 31.823 -0.313 0.000 0.993 20 V HN 0.897 nan 8.190 nan 0.000 0.464 21 S N 2.708 118.466 115.700 0.098 0.000 2.704 21 S HA 0.724 5.195 4.470 0.001 0.000 0.305 21 S C -0.655 174.055 174.600 0.183 0.000 1.107 21 S CA -0.696 57.526 58.200 0.038 0.000 0.993 21 S CB 1.890 65.029 63.200 -0.101 0.000 1.110 21 S HN 1.109 nan 8.310 nan 0.000 0.534 22 c N 1.917 120.531 118.600 0.023 0.000 2.789 22 c HA 0.646 5.216 4.570 0.001 0.000 0.367 22 c C -0.880 173.154 174.090 -0.093 0.000 1.062 22 c CA -0.514 55.810 56.329 -0.007 0.000 1.297 22 c CB -0.183 42.259 42.510 -0.114 0.000 1.794 22 c HN 1.120 nan 8.230 nan 0.000 0.474 23 K N 4.115 124.476 120.400 -0.065 0.000 2.183 23 K HA 0.785 5.106 4.320 0.001 0.000 0.274 23 K C -0.122 176.459 176.600 -0.032 0.000 1.009 23 K CA -0.004 56.249 56.287 -0.055 0.000 0.888 23 K CB 1.359 33.841 32.500 -0.029 0.000 1.078 23 K HN 0.886 nan 8.250 nan 0.000 0.459 24 A N 2.763 125.572 122.820 -0.018 0.000 2.317 24 A HA 0.431 4.751 4.320 0.001 0.000 0.327 24 A C -0.389 177.215 177.584 0.034 0.000 1.178 24 A CA -0.722 51.329 52.037 0.022 0.000 0.817 24 A CB 0.845 19.893 19.000 0.079 0.000 1.189 24 A HN 0.857 nan 8.150 nan 0.000 0.489 25 S N 1.792 117.516 115.700 0.040 0.000 2.614 25 S HA 0.697 5.167 4.470 0.001 0.000 0.265 25 S C 0.865 175.501 174.600 0.060 0.000 1.303 25 S CA 0.268 58.493 58.200 0.040 0.000 1.000 25 S CB 0.604 63.822 63.200 0.030 0.000 0.935 25 S HN 2.697 nan 8.310 nan 0.000 0.551 26 G N 0.905 109.738 108.800 0.055 0.000 2.553 26 G HA2 0.292 4.252 3.960 0.001 0.000 0.242 26 G HA3 0.292 4.252 3.960 0.001 0.000 0.242 26 G C 0.784 175.725 174.900 0.069 0.000 1.277 26 G CA 0.317 45.456 45.100 0.065 0.000 0.910 26 G HN 2.560 nan 8.290 nan 0.000 0.576 27 G N -0.416 108.431 108.800 0.078 0.000 2.561 27 G HA2 -0.035 3.925 3.960 0.001 0.000 0.289 27 G HA3 -0.035 3.925 3.960 0.001 0.000 0.289 27 G C 0.034 174.992 174.900 0.097 0.000 1.169 27 G CA 1.901 47.048 45.100 0.078 0.000 0.980 27 G HN 1.704 nan 8.290 nan 0.000 0.550 28 P HA 0.085 nan 4.420 nan 0.000 0.215 28 P C 0.938 178.244 177.300 0.011 0.000 1.153 28 P CA 1.097 64.243 63.100 0.077 0.000 0.853 28 P CB -0.097 31.677 31.700 0.123 0.000 0.788 29 F N 1.002 120.882 119.950 -0.117 0.000 2.506 29 F HA 0.178 4.706 4.527 0.000 0.000 0.351 29 F C 1.587 177.290 175.800 -0.163 0.000 1.136 29 F CA 0.293 58.194 58.000 -0.165 0.000 1.298 29 F CB 0.346 39.241 39.000 -0.175 0.000 1.145 29 F HN -0.223 nan 8.300 nan 0.000 0.593 30 R N 0.209 120.635 120.500 -0.124 0.000 2.750 30 R HA 0.392 4.732 4.340 0.001 0.000 0.281 30 R C 0.201 176.348 176.300 -0.254 0.000 0.972 30 R CA -0.502 55.390 56.100 -0.347 0.000 0.912 30 R CB 1.714 31.539 30.300 -0.791 0.000 1.187 30 R HN 0.636 nan 8.270 nan 0.000 0.464 31 S N 0.038 115.623 115.700 -0.191 0.000 2.577 31 S HA 0.093 4.564 4.470 0.001 0.000 0.219 31 S C -0.025 174.630 174.600 0.092 0.000 0.962 31 S CA -0.345 57.857 58.200 0.005 0.000 0.921 31 S CB -0.191 63.074 63.200 0.108 0.000 0.789 31 S HN 0.573 nan 8.310 nan 0.000 0.497 32 Y N -0.821 119.536 120.300 0.095 0.000 2.570 32 Y HA 0.900 5.450 4.550 0.000 0.000 0.345 32 Y C -0.119 175.836 175.900 0.092 0.000 1.014 32 Y CA -2.035 56.125 58.100 0.100 0.000 1.063 32 Y CB 0.580 39.080 38.460 0.066 0.000 1.272 32 Y HN 0.092 nan 8.280 nan 0.000 0.477 33 A N 2.689 125.682 122.820 0.288 0.000 2.322 33 A HA 0.695 5.016 4.320 0.001 0.000 0.269 33 A C -0.593 177.203 177.584 0.352 0.000 1.094 33 A CA -0.616 51.554 52.037 0.221 0.000 0.807 33 A CB 0.024 19.077 19.000 0.089 0.000 1.047 33 A HN 0.729 nan 8.150 nan 0.000 0.487 34 I N 0.849 121.546 120.570 0.211 0.000 2.569 34 I HA 0.385 4.556 4.170 0.001 0.000 0.296 34 I C 0.072 176.247 176.117 0.098 0.000 1.028 34 I CA -0.235 61.126 61.300 0.100 0.000 1.082 34 I CB 2.248 40.231 38.000 -0.029 0.000 1.264 34 I HN 0.585 nan 8.210 nan 0.000 0.429 35 S N 3.097 118.785 115.700 -0.020 0.000 2.677 35 S HA 0.597 5.067 4.470 0.001 0.000 0.304 35 S C -1.563 172.885 174.600 -0.253 0.000 1.108 35 S CA -0.529 57.726 58.200 0.093 0.000 0.944 35 S CB 1.684 65.171 63.200 0.479 0.000 1.127 35 S HN 0.399 nan 8.310 nan 0.000 0.511 36 W N 0.846 122.093 121.300 -0.088 0.000 2.606 36 W HA 0.704 5.365 4.660 0.001 0.000 0.332 36 W C -1.045 175.393 176.519 -0.135 0.000 1.052 36 W CA -0.456 56.834 57.345 -0.090 0.000 1.223 36 W CB 1.276 30.685 29.460 -0.085 0.000 1.383 36 W HN 0.258 nan 8.180 nan 0.000 0.524 37 V N 3.707 123.754 119.914 0.222 0.000 2.733 37 V HA 0.547 4.668 4.120 0.001 0.000 0.306 37 V C -0.280 175.976 176.094 0.269 0.000 1.084 37 V CA -1.286 61.153 62.300 0.232 0.000 0.905 37 V CB 1.754 33.763 31.823 0.309 0.000 1.010 37 V HN 0.603 nan 8.190 nan 0.000 0.424 38 R N 3.362 123.917 120.500 0.091 0.000 2.873 38 R HA 0.846 5.186 4.340 0.001 0.000 0.264 38 R C -0.942 175.357 176.300 -0.002 0.000 1.026 38 R CA -0.872 55.137 56.100 -0.152 0.000 1.002 38 R CB 2.233 32.175 30.300 -0.596 0.000 1.174 38 R HN 0.629 nan 8.270 nan 0.000 0.488 39 Q N 1.396 121.146 119.800 -0.085 0.000 2.374 39 Q HA 0.388 4.729 4.340 0.001 0.000 0.250 39 Q C -1.456 174.529 176.000 -0.024 0.000 0.918 39 Q CA -0.521 55.300 55.803 0.030 0.000 0.778 39 Q CB 2.110 30.945 28.738 0.161 0.000 1.328 39 Q HN 0.862 nan 8.270 nan 0.000 0.445 40 A N 4.843 127.663 122.820 0.000 0.000 2.462 40 A HA 0.445 4.765 4.320 0.001 0.000 0.243 40 A C -2.183 175.423 177.584 0.035 0.000 1.076 40 A CA -0.919 51.129 52.037 0.018 0.000 0.773 40 A CB -0.144 18.881 19.000 0.041 0.000 1.010 40 A HN 0.551 nan 8.150 nan 0.000 0.493 41 P HA 0.137 nan 4.420 nan 0.000 0.263 41 P C 0.836 178.162 177.300 0.043 0.000 1.195 41 P CA 1.550 64.678 63.100 0.045 0.000 0.762 41 P CB 0.560 32.291 31.700 0.053 0.000 0.799 42 G N 1.940 110.764 108.800 0.041 0.000 2.162 42 G HA2 -0.229 3.732 3.960 0.001 0.000 0.260 42 G HA3 -0.229 3.732 3.960 0.001 0.000 0.260 42 G C 0.072 174.993 174.900 0.036 0.000 0.976 42 G CA -0.033 45.088 45.100 0.036 0.000 0.655 42 G HN 0.622 nan 8.290 nan 0.000 0.533 43 Q N -0.748 119.077 119.800 0.042 0.000 2.486 43 Q HA 0.611 4.951 4.340 0.001 0.000 0.274 43 Q C 0.723 176.754 176.000 0.051 0.000 1.076 43 Q CA -0.537 55.293 55.803 0.046 0.000 0.872 43 Q CB 1.601 30.370 28.738 0.052 0.000 1.383 43 Q HN 0.381 nan 8.270 nan 0.000 0.478 44 G N 1.142 109.976 108.800 0.057 0.000 2.572 44 G HA2 0.389 4.350 3.960 0.001 0.000 0.261 44 G HA3 0.389 4.350 3.960 0.001 0.000 0.261 44 G C -2.354 172.603 174.900 0.096 0.000 1.197 44 G CA -0.718 44.421 45.100 0.064 0.000 0.870 44 G HN 0.318 nan 8.290 nan 0.000 0.548 45 P HA 0.212 nan 4.420 nan 0.000 0.274 45 P C -0.714 176.709 177.300 0.205 0.000 1.231 45 P CA -0.129 63.078 63.100 0.179 0.000 0.790 45 P CB 1.114 32.946 31.700 0.220 0.000 0.951 46 E N 0.817 121.156 120.200 0.232 0.000 2.248 46 E HA 0.328 4.679 4.350 0.001 0.000 0.267 46 E C -1.321 175.474 176.600 0.326 0.000 0.877 46 E CA -0.933 55.641 56.400 0.290 0.000 0.759 46 E CB 1.216 31.102 29.700 0.308 0.000 1.182 46 E HN 0.352 nan 8.360 nan 0.000 0.418 47 W N 4.688 126.109 121.300 0.201 0.000 2.287 47 W HA 0.237 4.898 4.660 0.001 0.000 0.313 47 W C 0.226 176.859 176.519 0.189 0.000 1.267 47 W CA -0.268 57.181 57.345 0.173 0.000 1.201 47 W CB 0.962 30.515 29.460 0.154 0.000 1.196 47 W HN 0.689 nan 8.180 nan 0.000 0.536 48 M N 4.302 123.449 119.600 -0.756 0.000 2.718 48 M HA 0.355 4.835 4.480 0.001 0.000 0.259 48 M C 0.963 176.632 176.300 -1.052 0.000 1.240 48 M CA 1.071 55.891 55.300 -0.800 0.000 1.210 48 M CB 0.133 32.325 32.600 -0.680 0.000 1.281 48 M HN 0.552 nan 8.290 nan 0.000 0.515 49 G N -0.868 107.081 108.800 -1.419 0.000 2.328 49 G HA2 0.494 4.454 3.960 0.001 0.000 0.295 49 G HA3 0.494 4.454 3.960 0.001 0.000 0.295 49 G C -1.704 173.077 174.900 -0.199 0.000 1.413 49 G CA -0.330 44.170 45.100 -1.000 0.000 0.817 49 G HN 0.360 nan 8.290 nan 0.000 0.546 50 G N -1.343 107.545 108.800 0.147 0.000 2.725 50 G HA2 0.793 4.754 3.960 0.001 0.000 0.288 50 G HA3 0.793 4.754 3.960 0.001 0.000 0.288 50 G C -1.031 173.923 174.900 0.089 0.000 1.399 50 G CA -0.196 45.049 45.100 0.241 0.000 0.859 50 G HN 1.059 nan 8.290 nan 0.000 0.479 51 I N -0.297 120.339 120.570 0.110 0.000 3.690 51 I HA 0.781 4.952 4.170 0.001 0.000 0.280 51 I C -2.364 173.793 176.117 0.067 0.000 1.145 51 I CA -2.517 58.822 61.300 0.065 0.000 1.144 51 I CB 3.021 41.072 38.000 0.085 0.000 1.378 51 I HN 0.377 nan 8.210 nan 0.000 0.478 52 P HA 0.498 nan 4.420 nan 0.000 0.318 52 P C 0.013 177.398 177.300 0.141 0.000 1.443 52 P CA -0.225 62.920 63.100 0.076 0.000 1.190 52 P CB 3.200 34.902 31.700 0.003 0.000 1.641 53 I N -1.269 119.329 120.570 0.047 0.000 4.352 53 I HA -0.475 3.695 4.170 0.001 0.000 0.074 53 I C 1.695 177.775 176.117 -0.060 0.000 0.580 53 I CA 1.707 62.989 61.300 -0.030 0.000 1.060 53 I CB -1.470 36.451 38.000 -0.132 0.000 0.947 53 I HN 0.227 nan 8.210 nan 0.000 0.174 54 F N 0.697 120.655 119.950 0.014 0.000 2.126 54 F HA -0.068 4.459 4.527 0.000 0.000 0.299 54 F C 2.220 178.034 175.800 0.023 0.000 1.096 54 F CA 2.347 60.361 58.000 0.022 0.000 1.255 54 F CB -0.611 38.415 39.000 0.044 0.000 0.997 54 F HN 0.455 nan 8.300 nan 0.000 0.479 55 G N -0.811 108.110 108.800 0.202 0.000 2.225 55 G HA2 -0.304 3.656 3.960 0.001 0.000 0.254 55 G HA3 -0.304 3.656 3.960 0.001 0.000 0.254 55 G C 0.502 175.467 174.900 0.108 0.000 0.988 55 G CA 0.311 45.480 45.100 0.115 0.000 0.625 55 G HN 0.588 nan 8.290 nan 0.000 0.527 56 T N 0.883 115.519 114.554 0.136 0.000 2.928 56 T HA 0.497 4.847 4.350 0.001 0.000 0.305 56 T C 0.569 175.276 174.700 0.012 0.000 1.035 56 T CA 0.858 63.002 62.100 0.073 0.000 1.145 56 T CB 1.361 70.266 68.868 0.062 0.000 0.963 56 T HN 1.324 nan 8.240 nan 0.000 0.545 57 T N 0.720 115.244 114.554 -0.050 0.000 2.925 57 T HA 0.636 4.987 4.350 0.001 0.000 0.285 57 T C -0.613 173.900 174.700 -0.312 0.000 1.021 57 T CA -1.171 60.805 62.100 -0.207 0.000 1.042 57 T CB 1.340 70.008 68.868 -0.333 0.000 1.037 57 T HN 0.737 nan 8.240 nan 0.000 0.481 58 K N 1.153 121.335 120.400 -0.364 0.000 2.371 58 K HA 0.567 4.887 4.320 0.001 0.000 0.251 58 K C -1.676 174.747 176.600 -0.296 0.000 0.934 58 K CA -0.829 55.338 56.287 -0.200 0.000 0.798 58 K CB 2.010 34.562 32.500 0.087 0.000 1.204 58 K HN 0.586 nan 8.250 nan 0.000 0.427 59 Y N -0.027 120.401 120.300 0.213 0.000 2.512 59 Y HA 0.456 5.007 4.550 0.001 0.000 0.348 59 Y C 0.067 176.095 175.900 0.213 0.000 0.990 59 Y CA -1.096 57.050 58.100 0.076 0.000 1.033 59 Y CB 1.927 40.427 38.460 0.067 0.000 1.259 59 Y HN 0.701 nan 8.280 nan 0.000 0.461 60 A N 3.275 126.288 122.820 0.322 0.000 2.386 60 A HA 0.376 4.696 4.320 0.001 0.000 0.248 60 A C -1.790 175.988 177.584 0.322 0.000 1.082 60 A CA -1.127 51.188 52.037 0.463 0.000 0.789 60 A CB 0.021 19.332 19.000 0.519 0.000 1.025 60 A HN 0.646 nan 8.150 nan 0.000 0.490 61 P HA -0.157 nan 4.420 nan 0.000 0.216 61 P C 1.396 178.702 177.300 0.010 0.000 1.150 61 P CA 1.607 64.777 63.100 0.117 0.000 0.837 61 P CB 0.145 31.897 31.700 0.087 0.000 0.786 62 K N -1.373 118.964 120.400 -0.104 0.000 2.280 62 K HA -0.099 4.222 4.320 0.001 0.000 0.202 62 K C 0.909 177.171 176.600 -0.562 0.000 1.047 62 K CA 1.321 57.359 56.287 -0.415 0.000 0.942 62 K CB -0.267 31.826 32.500 -0.679 0.000 0.739 62 K HN 0.100 nan 8.250 nan 0.000 0.457 63 F N -0.111 119.845 119.950 0.011 0.000 2.746 63 F HA 0.203 4.730 4.527 0.000 0.000 0.313 63 F C 0.208 175.947 175.800 -0.103 0.000 1.095 63 F CA -0.732 57.242 58.000 -0.043 0.000 1.224 63 F CB -0.045 38.923 39.000 -0.054 0.000 1.060 63 F HN -0.092 nan 8.300 nan 0.000 0.584 64 Q N 1.441 121.299 119.800 0.096 0.000 2.362 64 Q HA 0.334 4.675 4.340 0.001 0.000 0.305 64 Q C 1.023 176.996 176.000 -0.044 0.000 1.120 64 Q CA 1.346 57.157 55.803 0.014 0.000 1.011 64 Q CB -0.044 28.755 28.738 0.102 0.000 1.048 64 Q HN 0.593 nan 8.270 nan 0.000 0.386 65 G N 3.858 112.584 108.800 -0.124 0.000 2.316 65 G HA2 -0.234 3.726 3.960 0.001 0.000 0.203 65 G HA3 -0.234 3.726 3.960 0.001 0.000 0.203 65 G C 0.451 175.295 174.900 -0.093 0.000 0.999 65 G CA 0.087 45.136 45.100 -0.086 0.000 0.649 65 G HN 0.687 nan 8.290 nan 0.000 0.489 66 R N -0.393 120.050 120.500 -0.095 0.000 2.572 66 R HA 0.665 5.005 4.340 0.001 0.000 0.370 66 R C -0.291 175.933 176.300 -0.126 0.000 1.005 66 R CA 0.121 56.172 56.100 -0.082 0.000 1.146 66 R CB 0.865 31.150 30.300 -0.024 0.000 1.390 66 R HN 0.584 nan 8.270 nan 0.000 0.553 67 V N 1.243 121.010 119.914 -0.245 0.000 2.540 67 V HA 0.535 4.655 4.120 0.001 0.000 0.302 67 V C -1.204 174.608 176.094 -0.471 0.000 1.035 67 V CA -0.241 61.869 62.300 -0.317 0.000 0.873 67 V CB 2.224 33.872 31.823 -0.292 0.000 0.992 67 V HN 0.352 nan 8.190 nan 0.000 0.428 68 T N 7.702 122.118 114.554 -0.230 0.000 2.861 68 T HA 0.649 4.999 4.350 0.001 0.000 0.287 68 T C -0.651 174.087 174.700 0.064 0.000 1.003 68 T CA -0.185 61.879 62.100 -0.060 0.000 0.977 68 T CB 1.402 70.243 68.868 -0.046 0.000 0.996 68 T HN 0.496 nan 8.240 nan 0.000 0.448 69 I N 3.148 123.874 120.570 0.259 0.000 2.433 69 I HA 0.559 4.730 4.170 0.001 0.000 0.292 69 I C 0.472 176.697 176.117 0.181 0.000 1.001 69 I CA -0.528 60.891 61.300 0.198 0.000 1.119 69 I CB 2.094 40.242 38.000 0.247 0.000 1.289 69 I HN 0.766 nan 8.210 nan 0.000 0.438 70 T N 2.249 116.918 114.554 0.191 0.000 2.838 70 T HA 0.933 5.283 4.350 0.001 0.000 0.292 70 T C -0.841 174.005 174.700 0.244 0.000 1.113 70 T CA -0.974 61.231 62.100 0.175 0.000 1.008 70 T CB 2.177 71.114 68.868 0.116 0.000 1.259 70 T HN 0.688 nan 8.240 nan 0.000 0.520 71 A N 0.495 123.427 122.820 0.187 0.000 2.486 71 A HA 0.707 5.027 4.320 0.001 0.000 0.300 71 A C -1.606 176.057 177.584 0.132 0.000 1.048 71 A CA -0.672 51.448 52.037 0.138 0.000 0.696 71 A CB 1.843 20.855 19.000 0.019 0.000 1.278 71 A HN 0.860 nan 8.150 nan 0.000 0.405 72 D N 1.459 121.938 120.400 0.133 0.000 2.438 72 D HA 0.301 4.942 4.640 0.001 0.000 0.257 72 D C -0.155 176.104 176.300 -0.069 0.000 1.148 72 D CA -0.230 53.832 54.000 0.104 0.000 0.902 72 D CB 0.817 41.762 40.800 0.243 0.000 1.062 72 D HN 0.365 nan 8.370 nan 0.000 0.518 73 D N 2.071 122.275 120.400 -0.326 0.000 2.144 73 D HA -0.139 4.502 4.640 0.001 0.000 0.199 73 D C 1.528 177.408 176.300 -0.700 0.000 0.984 73 D CA 0.885 54.406 54.000 -0.798 0.000 0.834 73 D CB -0.014 39.815 40.800 -1.618 0.000 0.955 73 D HN 0.456 nan 8.370 nan 0.000 0.465 74 F N 1.195 121.034 119.950 -0.184 0.000 2.269 74 F HA -0.068 4.459 4.527 0.001 0.000 0.301 74 F C 2.359 178.177 175.800 0.031 0.000 1.082 74 F CA 0.844 58.885 58.000 0.069 0.000 1.360 74 F CB -0.391 38.685 39.000 0.126 0.000 1.041 74 F HN -0.066 nan 8.300 nan 0.000 0.512 75 A N -0.537 122.372 122.820 0.148 0.000 2.238 75 A HA 0.461 4.781 4.320 0.001 0.000 0.210 75 A C 2.008 179.604 177.584 0.019 0.000 1.179 75 A CA 0.621 52.718 52.037 0.100 0.000 0.827 75 A CB -0.918 18.156 19.000 0.123 0.000 0.856 75 A HN 0.522 nan 8.150 nan 0.000 0.488 76 G N -0.751 108.015 108.800 -0.056 0.000 2.168 76 G HA2 -0.229 3.731 3.960 0.001 0.000 0.257 76 G HA3 -0.229 3.731 3.960 0.001 0.000 0.257 76 G C 0.288 175.132 174.900 -0.093 0.000 0.997 76 G CA 0.750 45.799 45.100 -0.086 0.000 0.708 76 G HN 0.713 nan 8.290 nan 0.000 0.520 77 T N -0.247 114.243 114.554 -0.107 0.000 2.856 77 T HA 0.699 5.049 4.350 0.001 0.000 0.283 77 T C 0.234 174.811 174.700 -0.207 0.000 1.008 77 T CA -0.011 61.977 62.100 -0.186 0.000 0.997 77 T CB 2.592 71.301 68.868 -0.266 0.000 0.992 77 T HN 1.312 nan 8.240 nan 0.000 0.454 78 V N 0.450 120.233 119.914 -0.219 0.000 2.960 78 V HA 0.833 4.954 4.120 0.001 0.000 0.315 78 V C -1.732 174.308 176.094 -0.090 0.000 1.087 78 V CA -1.048 61.225 62.300 -0.046 0.000 0.982 78 V CB 1.316 33.205 31.823 0.110 0.000 1.039 78 V HN 0.835 nan 8.190 nan 0.000 0.437 79 Y N 2.288 122.724 120.300 0.227 0.000 2.536 79 Y HA 0.792 5.342 4.550 0.001 0.000 0.347 79 Y C -0.025 175.804 175.900 -0.117 0.000 1.000 79 Y CA -0.918 57.232 58.100 0.082 0.000 1.051 79 Y CB 2.453 40.914 38.460 0.003 0.000 1.259 79 Y HN 0.735 nan 8.280 nan 0.000 0.468 80 M N 2.768 122.158 119.600 -0.350 0.000 2.213 80 M HA 0.354 4.835 4.480 0.001 0.000 0.286 80 M C -1.738 174.296 176.300 -0.443 0.000 1.008 80 M CA -0.267 54.655 55.300 -0.630 0.000 0.937 80 M CB 2.007 33.669 32.600 -1.563 0.000 1.600 80 M HN 0.920 nan 8.290 nan 0.000 0.450 81 E N 4.595 124.625 120.200 -0.283 0.000 2.244 81 E HA 0.838 5.188 4.350 0.001 0.000 0.266 81 E C -1.901 174.564 176.600 -0.225 0.000 0.914 81 E CA -0.639 55.624 56.400 -0.229 0.000 0.794 81 E CB 2.183 31.792 29.700 -0.153 0.000 1.210 81 E HN 0.782 nan 8.360 nan 0.000 0.414 82 L N 2.419 123.646 121.223 0.005 0.000 2.591 82 L HA 0.496 4.837 4.340 0.001 0.000 0.257 82 L C -1.209 175.679 176.870 0.030 0.000 0.935 82 L CA -0.783 54.071 54.840 0.023 0.000 0.873 82 L CB 2.260 44.328 42.059 0.016 0.000 1.397 82 L HN 0.583 nan 8.230 nan 0.000 0.414 83 R N -0.326 120.203 120.500 0.047 0.000 2.744 83 R HA 0.437 4.777 4.340 0.001 0.000 0.279 83 R C 0.782 177.116 176.300 0.057 0.000 0.977 83 R CA -0.408 55.717 56.100 0.041 0.000 0.906 83 R CB 1.772 32.094 30.300 0.037 0.000 1.197 83 R HN 0.663 nan 8.270 nan 0.000 0.463 84 S N 0.951 116.679 115.700 0.047 0.000 2.402 84 S HA -0.226 4.245 4.470 0.001 0.000 0.233 84 S C 1.159 175.801 174.600 0.071 0.000 1.030 84 S CA 1.556 59.790 58.200 0.056 0.000 1.003 84 S CB -0.373 62.849 63.200 0.036 0.000 0.813 84 S HN 0.787 nan 8.310 nan 0.000 0.477 85 E N 1.331 121.570 120.200 0.065 0.000 2.505 85 E HA -0.030 4.320 4.350 0.001 0.000 0.197 85 E C 0.138 176.805 176.600 0.112 0.000 1.111 85 E CA 0.463 56.909 56.400 0.076 0.000 0.887 85 E CB -0.434 29.300 29.700 0.057 0.000 0.913 85 E HN 0.612 nan 8.360 nan 0.000 0.517 86 D N 1.273 121.754 120.400 0.135 0.000 2.360 86 D HA -0.002 4.638 4.640 0.001 0.000 0.210 86 D C -0.038 176.398 176.300 0.228 0.000 1.047 86 D CA 0.253 54.376 54.000 0.204 0.000 0.854 86 D CB 0.169 41.088 40.800 0.198 0.000 0.936 86 D HN 0.020 nan 8.370 nan 0.000 0.514 87 T N 1.806 116.458 114.554 0.162 0.000 2.778 87 T HA 0.349 4.700 4.350 0.001 0.000 0.282 87 T C 0.281 175.055 174.700 0.123 0.000 0.983 87 T CA 0.230 62.424 62.100 0.157 0.000 1.193 87 T CB 0.464 69.408 68.868 0.127 0.000 0.938 87 T HN 0.177 nan 8.240 nan 0.000 0.523 88 A N 3.927 126.827 122.820 0.133 0.000 2.483 88 A HA 0.689 5.010 4.320 0.001 0.000 0.294 88 A C -1.170 176.382 177.584 -0.054 0.000 1.077 88 A CA -1.012 51.006 52.037 -0.032 0.000 0.633 88 A CB 0.884 19.745 19.000 -0.231 0.000 1.318 88 A HN 0.645 nan 8.150 nan 0.000 0.455 89 M N 0.541 120.032 119.600 -0.181 0.000 2.233 89 M HA 0.663 5.143 4.480 0.001 0.000 0.355 89 M C -1.814 174.211 176.300 -0.460 0.000 1.191 89 M CA 0.070 55.229 55.300 -0.235 0.000 1.101 89 M CB 0.169 32.601 32.600 -0.279 0.000 1.592 89 M HN 0.453 nan 8.290 nan 0.000 0.461 90 Y N 4.720 124.884 120.300 -0.226 0.000 2.328 90 Y HA 0.455 5.005 4.550 0.001 0.000 0.333 90 Y C -1.348 174.497 175.900 -0.091 0.000 0.958 90 Y CA -0.501 57.568 58.100 -0.053 0.000 1.167 90 Y CB 0.819 39.327 38.460 0.080 0.000 1.151 90 Y HN 0.544 nan 8.280 nan 0.000 0.470 91 Y N 1.920 122.410 120.300 0.317 0.000 2.334 91 Y HA 0.458 5.008 4.550 0.001 0.000 0.328 91 Y C 0.522 176.379 175.900 -0.071 0.000 1.130 91 Y CA -1.488 56.727 58.100 0.193 0.000 1.163 91 Y CB 0.907 39.565 38.460 0.329 0.000 1.207 91 Y HN 0.649 nan 8.280 nan 0.000 0.471 92 c N 0.937 119.339 118.600 -0.330 0.000 2.350 92 c HA 0.970 5.540 4.570 0.001 0.000 0.348 92 c C 0.065 173.828 174.090 -0.546 0.000 1.260 92 c CA -0.837 54.946 56.329 -0.911 0.000 1.966 92 c CB -0.360 41.316 42.510 -1.389 0.000 2.380 92 c HN 0.971 nan 8.230 nan 0.000 0.535 93 A N 3.712 126.127 122.820 -0.675 0.000 2.374 93 A HA 0.773 5.094 4.320 0.001 0.000 0.305 93 A C -0.478 176.686 177.584 -0.700 0.000 1.053 93 A CA -0.656 50.853 52.037 -0.880 0.000 0.726 93 A CB 0.874 18.910 19.000 -1.606 0.000 1.229 93 A HN 1.074 nan 8.150 nan 0.000 0.431 94 K N 2.657 122.709 120.400 -0.579 0.000 2.110 94 K HA 0.584 4.904 4.320 0.001 0.000 0.263 94 K C -0.750 175.563 176.600 -0.478 0.000 0.975 94 K CA -0.569 55.484 56.287 -0.390 0.000 0.895 94 K CB 0.815 33.100 32.500 -0.358 0.000 1.060 94 K HN 0.790 nan 8.250 nan 0.000 0.448 95 H N 2.256 121.248 119.070 -0.129 0.000 2.500 95 H HA 0.152 4.709 4.556 0.001 0.000 0.351 95 H C 0.780 176.048 175.328 -0.100 0.000 1.281 95 H CA -0.488 55.496 56.048 -0.107 0.000 1.368 95 H CB 1.334 31.058 29.762 -0.063 0.000 1.616 95 H HN 0.642 nan 8.280 nan 0.000 0.591 96 M N 0.174 119.810 119.600 0.060 0.000 2.288 96 M HA 0.041 4.521 4.480 0.001 0.000 0.266 96 M C 1.158 177.504 176.300 0.077 0.000 1.072 96 M CA 1.279 56.589 55.300 0.016 0.000 1.132 96 M CB 0.300 32.905 32.600 0.008 0.000 1.386 96 M HN 0.651 nan 8.290 nan 0.000 0.432 97 G N -1.882 106.979 108.800 0.102 0.000 3.222 97 G HA2 0.289 4.250 3.960 0.001 0.000 0.263 97 G HA3 0.289 4.250 3.960 0.001 0.000 0.263 97 G C -0.312 174.677 174.900 0.147 0.000 1.312 97 G CA -0.465 44.717 45.100 0.137 0.000 0.934 97 G HN 0.372 nan 8.290 nan 0.000 0.577 98 Y N -1.178 119.159 120.300 0.061 0.000 2.457 98 Y HA 0.169 4.719 4.550 0.000 0.000 0.292 98 Y C 2.378 178.256 175.900 -0.037 0.000 1.125 98 Y CA 1.388 59.516 58.100 0.046 0.000 1.254 98 Y CB -0.028 38.473 38.460 0.068 0.000 1.012 98 Y HN 0.404 nan 8.280 nan 0.000 0.555 99 Q N 0.532 119.906 119.800 -0.710 0.000 2.107 99 Q HA 0.228 4.569 4.340 0.001 0.000 0.195 99 Q C -0.183 175.475 176.000 -0.569 0.000 0.964 99 Q CA 0.849 56.271 55.803 -0.636 0.000 0.833 99 Q CB 0.303 28.623 28.738 -0.697 0.000 0.910 99 Q HN 0.448 nan 8.270 nan 0.000 0.465 100 M N 1.007 120.577 119.600 -0.050 0.000 2.206 100 M HA 0.090 4.570 4.480 0.001 0.000 0.272 100 M C -1.131 175.141 176.300 -0.047 0.000 1.012 100 M CA -0.388 54.740 55.300 -0.286 0.000 0.986 100 M CB 2.181 34.389 32.600 -0.655 0.000 1.740 100 M HN 0.094 nan 8.290 nan 0.000 0.472 101 D N 1.139 121.482 120.400 -0.095 0.000 2.327 101 D HA 0.100 4.741 4.640 0.001 0.000 0.205 101 D C 0.039 176.371 176.300 0.053 0.000 0.989 101 D CA 0.547 54.552 54.000 0.007 0.000 0.873 101 D CB 0.571 41.346 40.800 -0.041 0.000 0.955 101 D HN 0.306 nan 8.370 nan 0.000 0.515 102 V N 0.641 120.530 119.914 -0.042 0.000 2.638 102 V HA 0.389 4.509 4.120 0.001 0.000 0.306 102 V C -1.429 174.645 176.094 -0.032 0.000 1.052 102 V CA -0.930 61.385 62.300 0.025 0.000 0.885 102 V CB 1.996 33.766 31.823 -0.089 0.000 0.999 102 V HN 0.024 nan 8.190 nan 0.000 0.424 103 W N 1.930 123.143 121.300 -0.146 0.000 2.689 103 W HA 0.748 5.408 4.660 0.000 0.000 0.340 103 W C 0.737 177.211 176.519 -0.075 0.000 1.060 103 W CA -0.610 56.651 57.345 -0.139 0.000 1.218 103 W CB 1.514 30.853 29.460 -0.202 0.000 1.410 103 W HN 0.793 nan 8.180 nan 0.000 0.528 104 G N 1.407 110.311 108.800 0.172 0.000 2.667 104 G HA2 0.068 4.028 3.960 0.001 0.000 0.250 104 G HA3 0.068 4.028 3.960 0.001 0.000 0.250 104 G C 0.593 175.667 174.900 0.290 0.000 1.212 104 G CA -0.415 44.786 45.100 0.167 0.000 0.874 104 G HN 0.603 nan 8.290 nan 0.000 0.561 105 K N -0.156 120.367 120.400 0.205 0.000 2.211 105 K HA 0.175 4.496 4.320 0.001 0.000 0.203 105 K C 1.234 178.009 176.600 0.291 0.000 1.050 105 K CA 0.990 57.403 56.287 0.211 0.000 0.945 105 K CB -0.130 32.440 32.500 0.115 0.000 0.732 105 K HN 0.969 nan 8.250 nan 0.000 0.451 106 G N -0.222 108.705 108.800 0.213 0.000 2.459 106 G HA2 -0.102 3.858 3.960 0.001 0.000 0.685 106 G HA3 -0.102 3.858 3.960 0.001 0.000 0.685 106 G C -1.108 173.780 174.900 -0.019 0.000 1.303 106 G CA -0.600 44.455 45.100 -0.074 0.000 0.907 106 G HN -0.011 nan 8.290 nan 0.000 0.632 107 T N -0.363 114.172 114.554 -0.032 0.000 2.956 107 T HA 0.693 5.043 4.350 0.001 0.000 0.312 107 T C -0.220 174.526 174.700 0.077 0.000 1.151 107 T CA 0.349 62.478 62.100 0.049 0.000 1.024 107 T CB 1.894 70.822 68.868 0.100 0.000 1.140 107 T HN 0.935 nan 8.240 nan 0.000 0.473 108 T N 3.215 117.804 114.554 0.059 0.000 2.806 108 T HA 0.633 4.984 4.350 0.001 0.000 0.290 108 T C -0.738 174.020 174.700 0.097 0.000 0.966 108 T CA -0.293 61.854 62.100 0.079 0.000 1.060 108 T CB 0.553 69.443 68.868 0.036 0.000 0.927 108 T HN 0.437 nan 8.240 nan 0.000 0.485 109 V N 4.596 124.614 119.914 0.174 0.000 2.483 109 V HA 0.544 4.664 4.120 0.001 0.000 0.297 109 V C 0.277 176.457 176.094 0.143 0.000 1.027 109 V CA -0.989 61.378 62.300 0.111 0.000 0.855 109 V CB 1.847 33.686 31.823 0.026 0.000 0.995 109 V HN 1.038 nan 8.190 nan 0.000 0.424 110 T N 2.179 116.797 114.554 0.107 0.000 2.779 110 T HA 0.762 5.112 4.350 0.001 0.000 0.280 110 T C -0.763 174.029 174.700 0.154 0.000 0.987 110 T CA -0.641 61.544 62.100 0.142 0.000 0.966 110 T CB 1.538 70.497 68.868 0.152 0.000 0.933 110 T HN 0.294 nan 8.240 nan 0.000 0.442 111 V N 3.511 123.517 119.914 0.152 0.000 2.384 111 V HA 0.793 4.913 4.120 0.001 0.000 0.287 111 V C 0.122 176.298 176.094 0.136 0.000 1.020 111 V CA -0.555 61.825 62.300 0.132 0.000 0.850 111 V CB 1.130 33.009 31.823 0.092 0.000 0.987 111 V HN 1.141 nan 8.190 nan 0.000 0.436 112 S N 2.486 118.271 115.700 0.142 0.000 2.550 112 S HA 0.406 4.876 4.470 0.001 0.000 0.270 112 S C 0.901 175.474 174.600 -0.046 0.000 1.145 112 S CA 0.132 58.357 58.200 0.042 0.000 0.852 112 S CB 2.190 65.424 63.200 0.056 0.000 1.119 112 S HN 0.855 nan 8.310 nan 0.000 0.465 113 S N 2.519 118.147 115.700 -0.119 0.000 2.436 113 S HA 0.272 4.742 4.470 0.001 0.000 0.228 113 S C 1.179 175.647 174.600 -0.220 0.000 1.014 113 S CA 0.417 58.543 58.200 -0.124 0.000 0.950 113 S CB -0.861 62.278 63.200 -0.102 0.000 0.784 113 S HN 1.346 nan 8.310 nan 0.000 0.504 114 A N 1.771 124.329 122.820 -0.438 0.000 2.613 114 A HA 0.393 4.713 4.320 0.001 0.000 0.230 114 A C 0.471 177.751 177.584 -0.507 0.000 1.051 114 A CA 0.075 51.710 52.037 -0.669 0.000 0.754 114 A CB -0.084 18.085 19.000 -1.386 0.000 0.979 114 A HN 0.395 nan 8.150 nan 0.000 0.510 115 S N 0.114 115.692 115.700 -0.203 0.000 2.549 115 S HA 0.503 4.974 4.470 0.001 0.000 0.297 115 S C 0.197 174.994 174.600 0.330 0.000 1.115 115 S CA -0.521 57.727 58.200 0.081 0.000 1.059 115 S CB 1.398 64.627 63.200 0.048 0.000 1.046 115 S HN 0.800 nan 8.310 nan 0.000 0.506 116 T N 3.303 118.092 114.554 0.392 0.000 2.908 116 T HA 0.180 4.530 4.350 0.001 0.000 0.301 116 T C 0.028 174.889 174.700 0.268 0.000 1.019 116 T CA 0.438 62.767 62.100 0.381 0.000 1.152 116 T CB -0.253 68.747 68.868 0.220 0.000 0.966 116 T HN 0.569 nan 8.240 nan 0.000 0.540 117 K N 1.843 122.407 120.400 0.273 0.000 2.561 117 K HA 0.504 4.825 4.320 0.001 0.000 0.254 117 K C 0.097 176.692 176.600 -0.007 0.000 0.942 117 K CA -0.772 55.597 56.287 0.136 0.000 0.818 117 K CB 1.313 33.888 32.500 0.124 0.000 1.306 117 K HN 0.694 nan 8.250 nan 0.000 0.435 118 G N 3.334 112.097 108.800 -0.062 0.000 2.636 118 G HA2 0.372 4.332 3.960 0.001 0.000 0.246 118 G HA3 0.372 4.332 3.960 0.001 0.000 0.246 118 G C -2.490 172.306 174.900 -0.173 0.000 1.216 118 G CA -0.920 44.057 45.100 -0.205 0.000 0.854 118 G HN 0.450 nan 8.290 nan 0.000 0.572 119 P HA 0.379 nan 4.420 nan 0.000 0.280 119 P C -0.736 176.470 177.300 -0.156 0.000 1.272 119 P CA -0.677 62.349 63.100 -0.123 0.000 0.819 119 P CB 1.548 33.138 31.700 -0.184 0.000 1.122 120 S N -0.229 115.355 115.700 -0.193 0.000 2.437 120 S HA 0.466 4.936 4.470 0.001 0.000 0.305 120 S C -0.355 173.903 174.600 -0.570 0.000 1.109 120 S CA -0.600 57.342 58.200 -0.429 0.000 1.099 120 S CB 0.621 63.524 63.200 -0.496 0.000 1.004 120 S HN 0.148 nan 8.310 nan 0.000 0.475 121 V N 4.128 123.676 119.914 -0.609 0.000 2.384 121 V HA 0.539 4.659 4.120 0.001 0.000 0.287 121 V C -1.203 174.645 176.094 -0.410 0.000 1.020 121 V CA -0.590 61.471 62.300 -0.399 0.000 0.850 121 V CB 0.359 32.045 31.823 -0.228 0.000 0.987 121 V HN 0.742 nan 8.190 nan 0.000 0.436 122 F N 6.104 126.061 119.950 0.012 0.000 2.499 122 F HA 0.549 5.076 4.527 0.001 0.000 0.333 122 F C -2.135 173.683 175.800 0.030 0.000 1.138 122 F CA -3.095 54.916 58.000 0.018 0.000 0.945 122 F CB 2.099 41.112 39.000 0.021 0.000 1.181 122 F HN 0.313 nan 8.300 nan 0.000 0.435 123 P HA 0.108 nan 4.420 nan 0.000 0.265 123 P C -0.677 176.710 177.300 0.144 0.000 1.193 123 P CA 0.053 63.252 63.100 0.164 0.000 0.765 123 P CB 0.977 32.758 31.700 0.135 0.000 0.823 124 L N 2.491 123.797 121.223 0.138 0.000 2.257 124 L HA 0.423 4.764 4.340 0.001 0.000 0.290 124 L C 0.999 177.912 176.870 0.071 0.000 1.044 124 L CA -0.858 54.040 54.840 0.095 0.000 0.810 124 L CB 0.827 42.943 42.059 0.094 0.000 1.193 124 L HN 0.371 nan 8.230 nan 0.000 0.425 125 A N 5.473 128.320 122.820 0.046 0.000 2.488 125 A HA 0.366 4.687 4.320 0.001 0.000 0.249 125 A C -1.417 176.177 177.584 0.016 0.000 1.083 125 A CA -0.882 51.174 52.037 0.033 0.000 0.768 125 A CB -0.018 18.995 19.000 0.021 0.000 1.017 125 A HN 0.649 nan 8.150 nan 0.000 0.496 126 P HA -0.138 nan 4.420 nan 0.000 0.212 126 P C 1.573 178.869 177.300 -0.006 0.000 1.180 126 P CA 1.952 65.044 63.100 -0.012 0.000 0.902 126 P CB -0.208 31.475 31.700 -0.028 0.000 0.778 127 S N -0.643 115.057 115.700 -0.000 0.000 2.983 127 S HA -0.406 4.064 4.470 0.001 0.000 0.521 127 S C 1.570 176.169 174.600 -0.002 0.000 1.000 127 S CA 2.538 60.739 58.200 0.001 0.000 3.221 127 S CB -2.544 60.658 63.200 0.003 0.000 2.239 127 S HN 0.780 nan 8.310 nan 0.000 0.504 138 A N 3.212 126.014 122.820 -0.029 0.000 2.443 138 A HA 1.099 5.419 4.320 0.001 0.000 0.278 138 A C -0.447 177.098 177.584 -0.065 0.000 1.252 138 A CA -0.459 51.556 52.037 -0.037 0.000 0.816 138 A CB 1.495 20.477 19.000 -0.031 0.000 1.369 138 A HN 1.803 nan 8.150 nan 0.000 0.446 139 A N -0.162 122.619 122.820 -0.066 0.000 2.381 139 A HA 0.647 4.967 4.320 0.001 0.000 0.299 139 A C -0.720 176.809 177.584 -0.091 0.000 1.049 139 A CA -0.393 51.590 52.037 -0.090 0.000 0.715 139 A CB 0.627 19.599 19.000 -0.047 0.000 1.222 139 A HN 1.936 nan 8.150 nan 0.000 0.428 140 L N 0.624 121.755 121.223 -0.152 0.000 2.298 140 L HA 1.119 5.459 4.340 0.001 0.000 0.268 140 L C 0.274 177.112 176.870 -0.053 0.000 1.010 140 L CA -0.130 54.652 54.840 -0.097 0.000 0.812 140 L CB 1.561 43.533 42.059 -0.144 0.000 1.331 140 L HN 1.154 nan 8.230 nan 0.000 0.450 141 G N -1.542 107.324 108.800 0.110 0.000 2.554 141 G HA2 0.558 4.518 3.960 0.001 0.000 0.306 141 G HA3 0.558 4.518 3.960 0.001 0.000 0.306 141 G C -1.913 173.221 174.900 0.390 0.000 1.320 141 G CA -0.456 44.807 45.100 0.271 0.000 0.800 141 G HN 0.847 nan 8.290 nan 0.000 0.481 142 c N -0.897 117.943 118.600 0.400 0.000 2.667 142 c HA 0.845 5.415 4.570 0.001 0.000 0.323 142 c C -0.864 173.330 174.090 0.173 0.000 1.214 142 c CA -0.517 55.951 56.329 0.231 0.000 1.721 142 c CB 1.318 43.894 42.510 0.110 0.000 2.275 142 c HN 0.790 nan 8.230 nan 0.000 0.491 143 L N 2.831 124.135 121.223 0.135 0.000 2.372 143 L HA 0.677 5.017 4.340 0.001 0.000 0.273 143 L C -0.916 176.005 176.870 0.085 0.000 0.989 143 L CA 0.004 54.923 54.840 0.132 0.000 0.841 143 L CB 1.258 43.424 42.059 0.177 0.000 1.225 143 L HN 0.488 nan 8.230 nan 0.000 0.414 144 V N 4.525 124.495 119.914 0.093 0.000 2.333 144 V HA 0.507 4.627 4.120 0.001 0.000 0.274 144 V C 0.002 176.209 176.094 0.189 0.000 1.028 144 V CA -0.612 61.727 62.300 0.064 0.000 0.851 144 V CB 0.915 32.746 31.823 0.015 0.000 1.000 144 V HN 0.748 nan 8.190 nan 0.000 0.456 145 K N 3.752 124.217 120.400 0.109 0.000 2.244 145 K HA 0.467 4.787 4.320 0.001 0.000 0.260 145 K C -0.509 176.169 176.600 0.129 0.000 0.951 145 K CA -0.173 56.190 56.287 0.126 0.000 0.826 145 K CB 0.862 33.432 32.500 0.117 0.000 1.108 145 K HN 0.625 nan 8.250 nan 0.000 0.433 146 D N 3.357 123.814 120.400 0.094 0.000 3.357 146 D HA -0.241 4.400 4.640 0.001 0.000 0.238 146 D C -1.120 175.247 176.300 0.113 0.000 1.126 146 D CA 1.303 55.328 54.000 0.043 0.000 0.984 146 D CB -1.182 39.641 40.800 0.038 0.000 0.925 146 D HN 0.550 nan 8.370 nan 0.000 0.414 147 Y N -0.933 119.418 120.300 0.085 0.000 2.602 147 Y HA 0.833 5.384 4.550 0.001 0.000 0.342 147 Y C -0.867 175.226 175.900 0.322 0.000 1.029 147 Y CA -1.731 56.398 58.100 0.048 0.000 1.080 147 Y CB 1.643 40.009 38.460 -0.156 0.000 1.284 147 Y HN 0.046 nan 8.280 nan 0.000 0.485 148 F N 2.573 122.702 119.950 0.298 0.000 2.672 148 F HA 0.665 5.192 4.527 0.001 0.000 0.311 148 F C -3.110 172.927 175.800 0.394 0.000 1.113 148 F CA -2.098 56.118 58.000 0.360 0.000 0.996 148 F CB 2.289 41.420 39.000 0.218 0.000 1.286 148 F HN 0.440 nan 8.300 nan 0.000 0.441 149 P HA 0.243 nan 4.420 nan 0.000 0.306 149 P C -0.899 176.282 177.300 -0.200 0.000 1.309 149 P CA -0.198 62.379 63.100 -0.872 0.000 0.759 149 P CB 1.038 32.060 31.700 -1.129 0.000 1.314 150 E N -0.019 119.929 120.200 -0.419 0.000 2.391 150 E HA 0.209 4.560 4.350 0.001 0.000 0.255 150 E C -1.748 174.716 176.600 -0.226 0.000 1.187 150 E CA -0.850 55.379 56.400 -0.285 0.000 0.941 150 E CB -0.474 28.956 29.700 -0.450 0.000 1.010 150 E HN 0.447 nan 8.360 nan 0.000 0.458 151 P HA 0.343 nan 4.420 nan 0.000 0.286 151 P C -0.950 176.272 177.300 -0.130 0.000 1.292 151 P CA -0.594 62.436 63.100 -0.118 0.000 0.842 151 P CB 1.296 32.935 31.700 -0.101 0.000 1.207 152 V N -0.663 119.182 119.914 -0.115 0.000 2.914 152 V HA 0.498 4.619 4.120 0.001 0.000 0.314 152 V C -0.599 175.430 176.094 -0.108 0.000 1.084 152 V CA -0.384 61.806 62.300 -0.183 0.000 0.963 152 V CB 2.342 33.889 31.823 -0.459 0.000 1.025 152 V HN 0.605 nan 8.190 nan 0.000 0.432 153 T N 3.915 118.406 114.554 -0.105 0.000 2.977 153 T HA 0.534 4.884 4.350 0.001 0.000 0.346 153 T C -0.447 174.214 174.700 -0.066 0.000 1.140 153 T CA -0.085 61.976 62.100 -0.065 0.000 1.040 153 T CB 0.830 69.658 68.868 -0.066 0.000 1.046 153 T HN 0.406 nan 8.240 nan 0.000 0.494 163 S N -0.581 115.139 115.700 0.034 0.000 3.561 163 S HA -0.148 4.323 4.470 0.001 0.000 0.318 163 S C 1.315 175.935 174.600 0.034 0.000 1.181 163 S CA 1.720 59.930 58.200 0.016 0.000 0.916 163 S CB -1.545 61.659 63.200 0.006 0.000 0.966 163 S HN 1.185 nan 8.310 nan 0.000 0.550 164 G N 0.108 108.948 108.800 0.066 0.000 2.253 164 G HA2 -0.113 3.848 3.960 0.001 0.000 0.251 164 G HA3 -0.113 3.848 3.960 0.001 0.000 0.251 164 G C 0.594 175.538 174.900 0.073 0.000 0.998 164 G CA 0.621 45.764 45.100 0.072 0.000 0.621 164 G HN 1.945 nan 8.290 nan 0.000 0.524 165 A N -0.495 122.364 122.820 0.066 0.000 2.359 165 A HA 0.675 4.995 4.320 0.001 0.000 0.240 165 A C 0.608 178.234 177.584 0.069 0.000 1.306 165 A CA 1.097 53.165 52.037 0.053 0.000 0.898 165 A CB -0.001 19.017 19.000 0.031 0.000 0.956 165 A HN 1.388 nan 8.150 nan 0.000 0.497 166 L N 0.133 121.425 121.223 0.114 0.000 2.454 166 L HA 0.398 4.739 4.340 0.001 0.000 0.258 166 L C 0.834 177.774 176.870 0.117 0.000 1.025 166 L CA 0.554 55.468 54.840 0.123 0.000 0.901 166 L CB 0.650 42.823 42.059 0.189 0.000 1.210 166 L HN 0.251 nan 8.230 nan 0.000 0.457 167 T N -0.933 113.662 114.554 0.068 0.000 3.021 167 T HA 0.170 4.520 4.350 0.001 0.000 0.245 167 T C 0.896 175.603 174.700 0.011 0.000 1.028 167 T CA 0.597 62.727 62.100 0.050 0.000 1.139 167 T CB -0.117 68.775 68.868 0.040 0.000 0.884 167 T HN 0.445 nan 8.240 nan 0.000 0.457 168 S N 0.752 116.454 115.700 0.003 0.000 2.549 168 S HA 0.537 5.008 4.470 0.001 0.000 0.279 168 S C 0.736 175.311 174.600 -0.041 0.000 1.321 168 S CA 0.552 58.741 58.200 -0.017 0.000 1.054 168 S CB -0.412 62.782 63.200 -0.009 0.000 0.899 168 S HN 1.279 nan 8.310 nan 0.000 0.497 172 H N 1.597 120.603 119.070 -0.107 0.000 3.093 172 H HA 0.325 4.881 4.556 0.001 0.000 0.311 172 H C -1.035 174.255 175.328 -0.063 0.000 1.294 172 H CA -0.267 55.692 56.048 -0.148 0.000 1.628 172 H CB 1.265 30.883 29.762 -0.239 0.000 1.874 172 H HN 0.658 nan 8.280 nan 0.000 0.574 173 T N 5.525 120.110 114.554 0.052 0.000 2.739 173 T HA 0.129 4.479 4.350 0.001 0.000 0.298 173 T C 0.126 174.803 174.700 -0.038 0.000 0.929 173 T CA -0.174 61.979 62.100 0.087 0.000 1.014 173 T CB -0.398 68.560 68.868 0.151 0.000 0.914 173 T HN 0.221 nan 8.240 nan 0.000 0.509 174 F N 5.025 124.891 119.950 -0.141 0.000 2.459 174 F HA 0.327 4.854 4.527 0.001 0.000 0.346 174 F C -1.384 174.425 175.800 0.015 0.000 1.128 174 F CA -2.155 55.769 58.000 -0.126 0.000 1.268 174 F CB 0.101 39.011 39.000 -0.149 0.000 1.161 174 F HN 0.350 nan 8.300 nan 0.000 0.583 175 P HA 0.288 nan 4.420 nan 0.000 0.275 175 P C -1.020 176.403 177.300 0.204 0.000 1.228 175 P CA -0.511 62.697 63.100 0.180 0.000 0.786 175 P CB 0.772 32.557 31.700 0.142 0.000 0.927 176 A N 2.484 125.430 122.820 0.210 0.000 2.366 176 A HA 0.325 4.645 4.320 0.001 0.000 0.249 176 A C -0.037 177.661 177.584 0.190 0.000 1.084 176 A CA -0.491 51.684 52.037 0.231 0.000 0.794 176 A CB 0.203 19.391 19.000 0.314 0.000 1.034 176 A HN 0.455 nan 8.150 nan 0.000 0.491 177 V N 2.116 122.110 119.914 0.134 0.000 2.509 177 V HA 0.434 4.554 4.120 0.001 0.000 0.284 177 V C -0.502 175.598 176.094 0.010 0.000 1.047 177 V CA -0.591 61.749 62.300 0.067 0.000 0.952 177 V CB 1.240 33.077 31.823 0.023 0.000 0.988 177 V HN 0.828 nan 8.190 nan 0.000 0.469 178 L N 6.981 128.162 121.223 -0.069 0.000 2.259 178 L HA 0.464 4.804 4.340 0.001 0.000 0.288 178 L C 0.211 176.948 176.870 -0.222 0.000 1.051 178 L CA 0.455 55.102 54.840 -0.321 0.000 0.824 178 L CB 0.895 42.752 42.059 -0.338 0.000 1.206 178 L HN 0.772 nan 8.230 nan 0.000 0.429 179 Q N 1.976 121.638 119.800 -0.229 0.000 2.443 179 Q HA 0.228 4.569 4.340 0.001 0.000 0.232 179 Q C 0.605 176.521 176.000 -0.140 0.000 1.026 179 Q CA 0.136 55.853 55.803 -0.144 0.000 0.924 179 Q CB 0.855 29.521 28.738 -0.120 0.000 1.256 179 Q HN 0.841 nan 8.270 nan 0.000 0.519 183 G N 1.630 110.309 108.800 -0.201 0.000 2.213 183 G HA2 -0.197 3.763 3.960 0.001 0.000 0.236 183 G HA3 -0.197 3.763 3.960 0.001 0.000 0.236 183 G C -0.054 174.651 174.900 -0.325 0.000 0.991 183 G CA 0.139 45.075 45.100 -0.273 0.000 0.629 183 G HN 0.732 nan 8.290 nan 0.000 0.517 184 L N 0.258 121.335 121.223 -0.244 0.000 2.418 184 L HA 0.628 4.968 4.340 0.001 0.000 0.265 184 L C 0.599 177.277 176.870 -0.321 0.000 1.143 184 L CA -1.158 53.585 54.840 -0.161 0.000 0.809 184 L CB 0.492 42.506 42.059 -0.075 0.000 1.124 184 L HN 0.098 nan 8.230 nan 0.000 0.456 185 Y N 0.096 120.180 120.300 -0.359 0.000 2.376 185 Y HA 0.414 4.964 4.550 0.001 0.000 0.325 185 Y C 0.395 175.914 175.900 -0.636 0.000 1.199 185 Y CA -0.124 57.631 58.100 -0.576 0.000 1.206 185 Y CB 1.895 39.801 38.460 -0.924 0.000 1.229 185 Y HN 0.453 nan 8.280 nan 0.000 0.480 186 S N 2.472 118.103 115.700 -0.115 0.000 2.540 186 S HA 0.784 5.254 4.470 0.001 0.000 0.275 186 S C -1.713 172.999 174.600 0.187 0.000 1.123 186 S CA -0.695 57.550 58.200 0.075 0.000 0.907 186 S CB 1.357 64.589 63.200 0.052 0.000 1.081 186 S HN 0.513 nan 8.310 nan 0.000 0.476 187 L N 0.313 121.700 121.223 0.274 0.000 2.491 187 L HA 1.013 5.353 4.340 0.001 0.000 0.254 187 L C -0.459 176.516 176.870 0.176 0.000 1.048 187 L CA -0.705 54.269 54.840 0.224 0.000 0.855 187 L CB 1.329 43.557 42.059 0.282 0.000 1.466 187 L HN 0.598 nan 8.230 nan 0.000 0.409 188 S N -0.408 115.380 115.700 0.147 0.000 2.638 188 S HA 0.884 5.355 4.470 0.001 0.000 0.302 188 S C -0.614 174.135 174.600 0.248 0.000 1.096 188 S CA -0.182 58.103 58.200 0.141 0.000 0.953 188 S CB 1.642 64.854 63.200 0.019 0.000 1.107 188 S HN 1.188 nan 8.310 nan 0.000 0.503 189 S N 1.338 117.210 115.700 0.286 0.000 2.789 189 S HA 0.501 4.971 4.470 0.001 0.000 0.286 189 S C -0.869 173.951 174.600 0.366 0.000 1.153 189 S CA -0.556 57.868 58.200 0.373 0.000 1.084 189 S CB 0.688 64.172 63.200 0.475 0.000 1.036 189 S HN 0.899 nan 8.310 nan 0.000 0.484 190 V N 5.046 125.114 119.914 0.258 0.000 2.997 190 V HA 0.847 4.967 4.120 0.001 0.000 0.311 190 V C -0.408 175.616 176.094 -0.117 0.000 1.066 190 V CA -0.106 62.262 62.300 0.113 0.000 1.039 190 V CB 1.857 33.800 31.823 0.199 0.000 1.081 190 V HN 0.696 nan 8.190 nan 0.000 0.467 191 V N 4.507 124.256 119.914 -0.275 0.000 2.851 191 V HA 0.649 4.769 4.120 0.001 0.000 0.307 191 V C -0.350 175.583 176.094 -0.269 0.000 1.129 191 V CA 0.144 62.204 62.300 -0.401 0.000 0.932 191 V CB 2.590 33.899 31.823 -0.856 0.000 1.024 191 V HN 1.118 nan 8.190 nan 0.000 0.426 192 T N 4.271 118.717 114.554 -0.180 0.000 2.753 192 T HA 0.723 5.074 4.350 0.001 0.000 0.297 192 T C -0.399 174.228 174.700 -0.123 0.000 0.981 192 T CA -0.238 61.786 62.100 -0.126 0.000 0.956 192 T CB 0.812 69.641 68.868 -0.064 0.000 0.936 192 T HN 1.362 nan 8.240 nan 0.000 0.463 193 V N 0.477 120.305 119.914 -0.143 0.000 2.960 193 V HA 0.831 4.951 4.120 0.001 0.000 0.315 193 V C -2.745 173.328 176.094 -0.035 0.000 1.087 193 V CA -3.222 59.018 62.300 -0.099 0.000 0.982 193 V CB 1.503 33.180 31.823 -0.243 0.000 1.039 193 V HN 0.640 nan 8.190 nan 0.000 0.437 194 P HA 0.161 nan 4.420 nan 0.000 0.262 194 P C 0.760 178.079 177.300 0.031 0.000 1.199 194 P CA 0.287 63.405 63.100 0.031 0.000 0.763 194 P CB 1.067 32.800 31.700 0.054 0.000 0.790 195 S N 2.094 117.802 115.700 0.014 0.000 2.400 195 S HA -0.178 4.293 4.470 0.001 0.000 0.232 195 S C 1.975 176.591 174.600 0.028 0.000 1.025 195 S CA 1.656 59.865 58.200 0.015 0.000 0.993 195 S CB -0.729 62.475 63.200 0.007 0.000 0.808 195 S HN 0.712 nan 8.310 nan 0.000 0.478 196 S N 2.807 118.524 115.700 0.029 0.000 2.361 196 S HA -0.113 4.357 4.470 0.001 0.000 0.214 196 S C 1.650 176.274 174.600 0.040 0.000 1.034 196 S CA 1.255 59.473 58.200 0.030 0.000 1.025 196 S CB -0.908 62.307 63.200 0.025 0.000 0.996 196 S HN 0.594 nan 8.310 nan 0.000 0.422 197 S N 0.864 116.595 115.700 0.051 0.000 2.699 197 S HA 0.353 4.823 4.470 0.001 0.000 0.251 197 S C 0.953 175.611 174.600 0.097 0.000 1.179 197 S CA -0.528 57.707 58.200 0.058 0.000 1.200 197 S CB -0.056 63.171 63.200 0.046 0.000 0.848 197 S HN 0.349 nan 8.310 nan 0.000 0.472 198 L N 1.771 123.055 121.223 0.103 0.000 2.156 198 L HA 0.299 4.640 4.340 0.001 0.000 0.208 198 L C 2.229 179.175 176.870 0.127 0.000 1.095 198 L CA 1.819 56.747 54.840 0.147 0.000 0.770 198 L CB -0.844 41.269 42.059 0.090 0.000 0.914 198 L HN 0.571 nan 8.230 nan 0.000 0.439 199 G N -1.880 106.968 108.800 0.080 0.000 2.920 199 G HA2 0.031 3.991 3.960 0.001 0.000 0.208 199 G HA3 0.031 3.991 3.960 0.001 0.000 0.208 199 G C 0.564 175.495 174.900 0.051 0.000 1.159 199 G CA 0.760 45.897 45.100 0.062 0.000 0.784 199 G HN 0.450 nan 8.290 nan 0.000 0.535 206 Y N 1.755 122.135 120.300 0.134 0.000 2.863 206 Y HA 0.615 5.166 4.550 0.001 0.000 0.348 206 Y C 0.811 176.833 175.900 0.204 0.000 1.028 206 Y CA -0.891 57.353 58.100 0.241 0.000 1.213 206 Y CB 0.369 39.008 38.460 0.298 0.000 1.120 206 Y HN 0.860 nan 8.280 nan 0.000 0.598 207 I N 1.118 121.806 120.570 0.197 0.000 2.662 207 I HA 0.577 4.747 4.170 0.001 0.000 0.291 207 I C 0.472 176.486 176.117 -0.170 0.000 1.046 207 I CA -1.019 60.297 61.300 0.026 0.000 1.361 207 I CB 0.216 38.205 38.000 -0.018 0.000 1.429 207 I HN 0.844 nan 8.210 nan 0.000 0.558 208 c N 3.712 122.026 118.600 -0.476 0.000 2.396 208 c HA 0.773 5.344 4.570 0.001 0.000 0.321 208 c C -0.551 173.214 174.090 -0.543 0.000 1.233 208 c CA -1.004 54.723 56.329 -1.002 0.000 1.440 208 c CB -0.555 40.923 42.510 -1.720 0.000 2.110 208 c HN 0.915 nan 8.230 nan 0.000 0.473 209 N N 2.661 121.091 118.700 -0.450 0.000 2.425 209 N HA 0.568 5.309 4.740 0.001 0.000 0.268 209 N C -1.118 174.257 175.510 -0.225 0.000 0.991 209 N CA -0.575 52.325 53.050 -0.250 0.000 0.931 209 N CB 1.968 40.361 38.487 -0.158 0.000 1.130 209 N HN 0.591 nan 8.380 nan 0.000 0.493 210 V N 2.423 122.226 119.914 -0.184 0.000 2.326 210 V HA 0.260 4.381 4.120 0.001 0.000 0.281 210 V C -0.420 175.603 176.094 -0.118 0.000 1.015 210 V CA -0.716 61.487 62.300 -0.160 0.000 0.823 210 V CB 0.853 32.569 31.823 -0.178 0.000 1.009 210 V HN 0.661 nan 8.190 nan 0.000 0.436 211 N N 2.488 121.130 118.700 -0.096 0.000 2.430 211 N HA 0.359 5.099 4.740 0.001 0.000 0.292 211 N C -0.638 174.845 175.510 -0.045 0.000 1.051 211 N CA -0.330 52.681 53.050 -0.065 0.000 0.917 211 N CB 0.781 39.230 38.487 -0.064 0.000 1.164 211 N HN 0.712 nan 8.380 nan 0.000 0.484 212 H N 2.692 121.680 119.070 -0.136 0.000 2.716 212 H HA 0.195 4.752 4.556 0.001 0.000 0.260 212 H C 0.783 176.055 175.328 -0.094 0.000 1.280 212 H CA -0.116 55.846 56.048 -0.144 0.000 1.506 212 H CB 0.435 30.101 29.762 -0.160 0.000 1.514 212 H HN 0.688 nan 8.280 nan 0.000 0.502 213 K N 3.839 124.086 120.400 -0.255 0.000 2.052 213 K HA -0.133 4.188 4.320 0.001 0.000 0.215 213 K C -1.096 175.398 176.600 -0.178 0.000 1.053 213 K CA 1.786 57.962 56.287 -0.185 0.000 0.934 213 K CB -1.897 30.498 32.500 -0.175 0.000 0.717 213 K HN 0.477 nan 8.250 nan 0.000 0.450 214 P HA -0.050 nan 4.420 nan 0.000 0.230 214 P C 0.556 177.863 177.300 0.012 0.000 1.158 214 P CA 1.576 64.579 63.100 -0.161 0.000 0.769 214 P CB 0.230 31.788 31.700 -0.236 0.000 0.807 215 S N -2.939 112.839 115.700 0.130 0.000 2.855 215 S HA 0.210 4.680 4.470 0.001 0.000 0.249 215 S C 0.371 175.026 174.600 0.092 0.000 1.033 215 S CA -0.558 57.733 58.200 0.151 0.000 1.038 215 S CB -1.274 62.057 63.200 0.219 0.000 0.960 215 S HN -0.070 nan 8.310 nan 0.000 0.548 216 N N 1.260 119.989 118.700 0.048 0.000 2.686 216 N HA -0.142 4.598 4.740 0.001 0.000 0.249 216 N C -0.949 174.572 175.510 0.019 0.000 1.082 216 N CA 1.341 54.401 53.050 0.017 0.000 0.725 216 N CB -1.388 37.103 38.487 0.007 0.000 1.009 216 N HN 0.516 nan 8.380 nan 0.000 0.545 217 T N 0.706 115.286 114.554 0.044 0.000 2.782 217 T HA 0.466 4.817 4.350 0.001 0.000 0.298 217 T C 0.752 175.444 174.700 -0.014 0.000 0.944 217 T CA -0.094 62.011 62.100 0.009 0.000 1.001 217 T CB 0.925 69.787 68.868 -0.009 0.000 0.932 217 T HN 0.328 nan 8.240 nan 0.000 0.524 218 K N 3.141 123.523 120.400 -0.030 0.000 2.432 218 K HA 0.589 4.909 4.320 0.001 0.000 0.226 218 K C -0.277 176.287 176.600 -0.059 0.000 1.057 218 K CA -0.733 55.526 56.287 -0.047 0.000 1.034 218 K CB 0.144 32.621 32.500 -0.039 0.000 1.561 218 K HN 0.581 nan 8.250 nan 0.000 0.492 219 V N 1.465 121.332 119.914 -0.079 0.000 2.481 219 V HA 0.448 4.568 4.120 0.001 0.000 0.286 219 V C -0.425 175.607 176.094 -0.104 0.000 1.042 219 V CA -1.193 61.055 62.300 -0.087 0.000 0.928 219 V CB 1.623 33.384 31.823 -0.103 0.000 0.986 219 V HN 0.713 nan 8.190 nan 0.000 0.462 220 D N 3.472 123.819 120.400 -0.089 0.000 2.344 220 D HA 0.605 5.245 4.640 0.001 0.000 0.239 220 D C 0.021 176.270 176.300 -0.085 0.000 1.064 220 D CA -0.164 53.778 54.000 -0.098 0.000 0.829 220 D CB 1.964 42.721 40.800 -0.071 0.000 1.129 220 D HN 0.730 nan 8.370 nan 0.000 0.506 221 K N 0.410 120.745 120.400 -0.109 0.000 2.502 221 K HA 0.713 5.033 4.320 0.001 0.000 0.254 221 K C 0.109 176.683 176.600 -0.043 0.000 0.947 221 K CA -0.857 55.391 56.287 -0.065 0.000 0.834 221 K CB 0.772 33.232 32.500 -0.066 0.000 1.112 221 K HN 0.580 nan 8.250 nan 0.000 0.427 222 R N 0.931 121.437 120.500 0.010 0.000 2.347 222 R HA 0.768 5.108 4.340 0.001 0.000 0.304 222 R C 0.495 176.857 176.300 0.103 0.000 1.072 222 R CA 0.412 56.548 56.100 0.062 0.000 0.980 222 R CB -0.262 30.075 30.300 0.061 0.000 0.986 222 R HN 1.812 nan 8.270 nan 0.000 0.448 223 V N 0.000 120.020 119.914 0.177 0.000 2.409 223 V HA 0.000 4.120 4.120 0.001 0.000 0.244 223 V CA 0.000 62.419 62.300 0.198 0.000 1.235 223 V CB 0.000 31.996 31.823 0.289 0.000 1.184 223 V HN 0.000 nan 8.190 nan 0.000 0.556