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 3l12_1_B DATA FIRST_RESID 3 DATA SEQUENCE GFSQLEGLRG HPSVVRVIGH RGARGVXPEN TLEGFAFTLA AGVRALEFDV DATA SEQUENCE VXTADGVPVV THNHHLANAX TRDGQGHWLT GAERQVAEXT YAEIRALDVG DATA SEQUENCE GLDGRTVYGR RFPDQAFLTG IHVPRLGELL DLCAGYGDQA PYLLLELKSD DATA SEQUENCE PAXXHDHAAR AEXVAAVLAD VRRYRXEPRT VXHSFDWALL GECRRQAPDL DATA SEQUENCE PTSYLSQLPE XXXXXXXXXX XXXGPDYDRX TESLPQAVAS AGGQLWCPYF DATA SEQUENCE LDVTPELVAE AHDLGLIVLT WTVNEPEDIR RXATTGVDGI VTDYPGRTQR DATA SEQUENCE ILIDXGLSWT 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 3 G C 0.000 174.755 174.900 -0.241 0.000 0.946 3 G CA 0.000 45.002 45.100 -0.163 0.000 0.502 4 F N 2.437 122.405 119.950 0.030 0.000 2.313 4 F HA 0.418 4.945 4.527 0.000 0.000 0.369 4 F C 1.762 177.593 175.800 0.051 0.000 1.109 4 F CA 0.098 58.122 58.000 0.040 0.000 1.132 4 F CB 1.901 40.925 39.000 0.040 0.000 1.291 4 F HN 0.367 nan 8.300 nan 0.000 0.496 5 S N 0.953 116.768 115.700 0.191 0.000 2.474 5 S HA -0.205 4.265 4.470 0.000 0.000 0.235 5 S C 1.582 176.318 174.600 0.226 0.000 0.997 5 S CA 0.759 59.058 58.200 0.165 0.000 0.949 5 S CB -0.229 63.045 63.200 0.124 0.000 0.766 5 S HN 0.647 nan 8.310 nan 0.000 0.517 6 Q N 1.436 121.391 119.800 0.258 0.000 2.234 6 Q HA 0.130 4.470 4.340 0.000 0.000 0.206 6 Q C 1.949 178.082 176.000 0.221 0.000 0.980 6 Q CA 1.270 57.259 55.803 0.309 0.000 0.869 6 Q CB -0.757 28.120 28.738 0.232 0.000 0.912 6 Q HN 0.586 nan 8.270 nan 0.000 0.436 7 L N 0.267 121.569 121.223 0.130 0.000 2.291 7 L HA -0.115 4.226 4.340 0.000 0.000 0.214 7 L C 1.987 178.811 176.870 -0.076 0.000 1.120 7 L CA 0.428 55.280 54.840 0.020 0.000 0.799 7 L CB -0.402 41.690 42.059 0.056 0.000 0.925 7 L HN 0.201 nan 8.230 nan 0.000 0.446 8 E N 0.851 121.025 120.200 -0.042 0.000 2.086 8 E HA -0.251 4.099 4.350 0.000 0.000 0.205 8 E C 2.099 178.513 176.600 -0.311 0.000 1.027 8 E CA 1.803 58.150 56.400 -0.089 0.000 0.830 8 E CB -0.429 29.285 29.700 0.025 0.000 0.751 8 E HN 0.539 nan 8.360 nan 0.000 0.456 9 G N -0.335 107.929 108.800 -0.894 0.000 2.744 9 G HA2 0.005 3.965 3.960 0.000 0.000 0.211 9 G HA3 0.005 3.965 3.960 0.000 0.000 0.211 9 G C 1.413 175.979 174.900 -0.556 0.000 1.143 9 G CA 0.068 44.428 45.100 -1.234 0.000 0.788 9 G HN 0.158 nan 8.290 nan 0.000 0.534 10 L N -1.097 119.917 121.223 -0.348 0.000 2.781 10 L HA 0.347 4.687 4.340 0.000 0.000 0.245 10 L C 1.267 178.075 176.870 -0.103 0.000 1.118 10 L CA -0.422 54.321 54.840 -0.163 0.000 0.918 10 L CB 0.376 42.366 42.059 -0.115 0.000 1.246 10 L HN -0.011 nan 8.230 nan 0.000 0.526 11 R N 1.381 121.808 120.500 -0.122 0.000 2.389 11 R HA 0.383 4.723 4.340 0.000 0.000 0.295 11 R C 0.242 176.417 176.300 -0.209 0.000 1.075 11 R CA 0.049 56.054 56.100 -0.158 0.000 1.005 11 R CB 0.938 31.133 30.300 -0.175 0.000 0.987 11 R HN 0.066 nan 8.270 nan 0.000 0.452 12 G N 2.066 110.717 108.800 -0.248 0.000 2.535 12 G HA2 0.352 4.312 3.960 0.000 0.000 0.303 12 G HA3 0.352 4.312 3.960 0.000 0.000 0.303 12 G C -0.877 173.684 174.900 -0.564 0.000 1.237 12 G CA -0.386 44.589 45.100 -0.209 0.000 0.986 12 G HN 0.689 nan 8.290 nan 0.000 0.494 13 H N -1.134 117.920 119.070 -0.028 0.000 2.960 13 H HA 0.241 4.797 4.556 0.000 0.000 0.338 13 H C -1.765 173.554 175.328 -0.015 0.000 1.261 13 H CA -1.273 54.754 56.048 -0.034 0.000 1.136 13 H CB 1.583 31.325 29.762 -0.033 0.000 1.875 13 H HN 0.163 nan 8.280 nan 0.000 0.550 14 P HA -0.105 nan 4.420 nan 0.000 0.216 14 P C 0.656 177.992 177.300 0.060 0.000 1.150 14 P CA 1.660 64.798 63.100 0.064 0.000 0.843 14 P CB 0.277 32.007 31.700 0.050 0.000 0.787 15 S N -1.474 114.265 115.700 0.064 0.000 2.651 15 S HA 0.236 4.706 4.470 0.000 0.000 0.246 15 S C -0.166 174.465 174.600 0.052 0.000 1.039 15 S CA -0.256 57.970 58.200 0.044 0.000 1.013 15 S CB 0.300 63.509 63.200 0.014 0.000 0.861 15 S HN -0.195 nan 8.310 nan 0.000 0.485 16 V N 1.843 121.813 119.914 0.094 0.000 2.525 16 V HA 0.516 4.636 4.120 0.000 0.000 0.299 16 V C -0.627 175.537 176.094 0.117 0.000 1.034 16 V CA -0.613 61.754 62.300 0.113 0.000 0.863 16 V CB 1.847 33.773 31.823 0.171 0.000 0.999 16 V HN 0.075 nan 8.190 nan 0.000 0.423 17 V N 5.469 125.463 119.914 0.132 0.000 2.444 17 V HA 0.549 4.669 4.120 0.000 0.000 0.294 17 V C 0.081 176.270 176.094 0.159 0.000 1.022 17 V CA -0.939 61.431 62.300 0.116 0.000 0.850 17 V CB 1.922 33.803 31.823 0.095 0.000 0.992 17 V HN 0.763 nan 8.190 nan 0.000 0.426 18 R N 2.797 123.366 120.500 0.114 0.000 2.641 18 R HA 0.464 4.804 4.340 0.000 0.000 0.269 18 R C -0.597 175.747 176.300 0.073 0.000 1.074 18 R CA -0.365 55.807 56.100 0.120 0.000 1.133 18 R CB 1.061 31.393 30.300 0.053 0.000 1.029 18 R HN 0.440 nan 8.270 nan 0.000 0.488 19 V N 4.602 124.540 119.914 0.041 0.000 2.357 19 V HA 0.338 4.458 4.120 0.000 0.000 0.284 19 V C -0.066 176.005 176.094 -0.038 0.000 1.018 19 V CA -0.676 61.584 62.300 -0.067 0.000 0.841 19 V CB 1.388 33.052 31.823 -0.265 0.000 0.991 19 V HN 0.478 nan 8.190 nan 0.000 0.437 20 I N 4.007 124.571 120.570 -0.009 0.000 2.378 20 I HA 0.568 4.738 4.170 0.000 0.000 0.291 20 I C 0.927 177.072 176.117 0.046 0.000 0.992 20 I CA 0.027 61.341 61.300 0.023 0.000 1.154 20 I CB 1.685 39.702 38.000 0.028 0.000 1.315 20 I HN 0.634 nan 8.210 nan 0.000 0.448 21 G N 4.231 113.067 108.800 0.060 0.000 2.351 21 G HA2 0.092 4.053 3.960 0.000 0.000 0.287 21 G HA3 0.092 4.053 3.960 0.000 0.000 0.287 21 G C -0.315 174.682 174.900 0.161 0.000 1.159 21 G CA -0.258 44.892 45.100 0.083 0.000 0.929 21 G HN 0.718 nan 8.290 nan 0.000 0.435 22 H N 3.122 122.212 119.070 0.032 0.000 2.944 22 H HA 0.085 4.642 4.556 0.000 0.000 0.278 22 H C 0.678 176.019 175.328 0.022 0.000 1.083 22 H CA -0.186 55.889 56.048 0.045 0.000 1.479 22 H CB 0.108 29.895 29.762 0.041 0.000 1.486 22 H HN 0.769 nan 8.280 nan 0.000 0.493 23 R N 3.045 123.462 120.500 -0.138 0.000 3.758 23 R HA -0.277 4.063 4.340 0.000 0.000 0.299 23 R C 1.024 177.230 176.300 -0.158 0.000 1.182 23 R CA 0.513 56.550 56.100 -0.105 0.000 0.809 23 R CB -1.932 28.169 30.300 -0.332 0.000 1.249 23 R HN 1.101 nan 8.270 nan 0.000 0.497 24 G N -0.592 108.264 108.800 0.095 0.000 3.675 24 G HA2 -0.187 3.773 3.960 0.000 0.000 0.275 24 G HA3 -0.187 3.773 3.960 0.000 0.000 0.275 24 G C -0.078 174.812 174.900 -0.016 0.000 1.648 24 G CA 0.059 45.155 45.100 -0.006 0.000 1.093 24 G HN 1.241 nan 8.290 nan 0.000 0.617 25 A N -0.220 122.543 122.820 -0.094 0.000 3.158 25 A HA 0.731 5.051 4.320 0.000 0.000 0.302 25 A C 0.796 178.238 177.584 -0.237 0.000 1.162 25 A CA 1.198 53.195 52.037 -0.067 0.000 0.824 25 A CB 0.571 19.680 19.000 0.181 0.000 1.322 25 A HN 1.107 nan 8.150 nan 0.000 0.510 26 R N 0.823 121.119 120.500 -0.341 0.000 2.159 26 R HA -0.139 4.201 4.340 0.000 0.000 0.237 26 R C 1.752 177.658 176.300 -0.657 0.000 1.131 26 R CA 2.229 58.014 56.100 -0.525 0.000 0.982 26 R CB -0.133 29.799 30.300 -0.614 0.000 0.868 26 R HN 0.661 nan 8.270 nan 0.000 0.453 27 G N 0.077 108.464 108.800 -0.688 0.000 2.509 27 G HA2 0.007 3.967 3.960 0.000 0.000 0.218 27 G HA3 0.007 3.967 3.960 0.000 0.000 0.218 27 G C 0.399 175.139 174.900 -0.267 0.000 1.124 27 G CA 0.556 45.255 45.100 -0.668 0.000 0.776 27 G HN 0.154 nan 8.290 nan 0.000 0.547 31 E N 1.636 121.692 120.200 -0.239 0.000 2.415 31 E HA 0.093 4.443 4.350 0.000 0.000 0.262 31 E C -0.119 176.311 176.600 -0.284 0.000 1.038 31 E CA -0.331 55.898 56.400 -0.285 0.000 0.921 31 E CB 0.172 29.740 29.700 -0.220 0.000 0.950 31 E HN 0.329 nan 8.360 nan 0.000 0.438 32 N N 0.813 119.272 118.700 -0.402 0.000 2.727 32 N HA -0.159 4.581 4.740 0.000 0.000 0.249 32 N C -1.002 174.344 175.510 -0.273 0.000 1.048 32 N CA 1.651 54.528 53.050 -0.288 0.000 0.714 32 N CB -1.551 36.944 38.487 0.014 0.000 0.959 32 N HN 0.807 nan 8.380 nan 0.000 0.544 33 T N -3.401 110.835 114.554 -0.531 0.000 2.887 33 T HA 0.602 4.952 4.350 0.000 0.000 0.288 33 T C 1.669 176.214 174.700 -0.258 0.000 1.021 33 T CA -1.000 60.915 62.100 -0.308 0.000 1.000 33 T CB 1.733 70.442 68.868 -0.265 0.000 1.034 33 T HN 0.022 nan 8.240 nan 0.000 0.467 34 L N 0.546 121.733 121.223 -0.060 0.000 2.079 34 L HA -0.120 4.220 4.340 0.000 0.000 0.210 34 L C 2.603 179.486 176.870 0.021 0.000 1.081 34 L CA 1.479 56.363 54.840 0.073 0.000 0.752 34 L CB -0.611 41.451 42.059 0.006 0.000 0.896 34 L HN 0.706 nan 8.230 nan 0.000 0.433 35 E N 0.335 120.495 120.200 -0.068 0.000 2.077 35 E HA -0.148 4.202 4.350 0.000 0.000 0.193 35 E C 2.242 178.824 176.600 -0.030 0.000 0.989 35 E CA 1.276 57.651 56.400 -0.041 0.000 0.800 35 E CB -0.625 29.029 29.700 -0.076 0.000 0.746 35 E HN 0.446 nan 8.360 nan 0.000 0.452 36 G N -0.080 108.624 108.800 -0.159 0.000 2.418 36 G HA2 -0.234 3.726 3.960 0.000 0.000 0.217 36 G HA3 -0.234 3.726 3.960 0.000 0.000 0.217 36 G C 1.165 176.000 174.900 -0.109 0.000 1.158 36 G CA 0.599 45.590 45.100 -0.181 0.000 0.771 36 G HN 0.145 nan 8.290 nan 0.000 0.545 37 F N 1.802 121.740 119.950 -0.021 0.000 2.171 37 F HA 0.100 4.627 4.527 0.000 0.000 0.300 37 F C 2.986 178.758 175.800 -0.048 0.000 1.090 37 F CA 0.547 58.511 58.000 -0.061 0.000 1.293 37 F CB -0.672 38.252 39.000 -0.126 0.000 1.013 37 F HN 0.246 nan 8.300 nan 0.000 0.486 38 A N -0.211 122.714 122.820 0.175 0.000 1.898 38 A HA -0.195 4.125 4.320 0.000 0.000 0.216 38 A C 2.112 179.756 177.584 0.100 0.000 1.181 38 A CA 1.342 53.464 52.037 0.143 0.000 0.620 38 A CB -1.386 17.702 19.000 0.146 0.000 0.819 38 A HN 0.379 nan 8.150 nan 0.000 0.442 39 F N 1.691 121.645 119.950 0.007 0.000 2.095 39 F HA -0.161 4.366 4.527 0.000 0.000 0.298 39 F C 2.297 178.091 175.800 -0.010 0.000 1.104 39 F CA 2.355 60.350 58.000 -0.009 0.000 1.232 39 F CB -0.918 38.056 39.000 -0.044 0.000 0.987 39 F HN 0.191 nan 8.300 nan 0.000 0.475 40 T N 1.913 116.264 114.554 -0.339 0.000 2.746 40 T HA -0.168 4.182 4.350 0.000 0.000 0.267 40 T C 2.159 176.650 174.700 -0.349 0.000 1.039 40 T CA 1.885 63.729 62.100 -0.426 0.000 1.142 40 T CB -0.573 68.252 68.868 -0.071 0.000 0.866 40 T HN 0.288 nan 8.240 nan 0.000 0.444 41 L N 0.729 121.820 121.223 -0.219 0.000 2.093 41 L HA 0.001 4.341 4.340 0.000 0.000 0.208 41 L C 3.012 179.777 176.870 -0.175 0.000 1.085 41 L CA 1.018 55.726 54.840 -0.220 0.000 0.755 41 L CB -0.658 41.197 42.059 -0.341 0.000 0.904 41 L HN 0.237 nan 8.230 nan 0.000 0.435 42 A N 0.085 122.807 122.820 -0.164 0.000 2.067 42 A HA -0.013 4.307 4.320 0.000 0.000 0.219 42 A C 2.313 179.795 177.584 -0.170 0.000 1.158 42 A CA 1.332 53.308 52.037 -0.102 0.000 0.661 42 A CB -0.450 18.533 19.000 -0.029 0.000 0.801 42 A HN 0.372 nan 8.150 nan 0.000 0.452 43 A N -1.705 120.894 122.820 -0.369 0.000 2.238 43 A HA 0.411 4.731 4.320 0.000 0.000 0.208 43 A C 1.745 179.235 177.584 -0.157 0.000 1.177 43 A CA 1.146 52.985 52.037 -0.330 0.000 0.804 43 A CB -0.911 17.715 19.000 -0.623 0.000 0.823 43 A HN 1.794 nan 8.150 nan 0.000 0.482 44 G N -1.628 107.114 108.800 -0.097 0.000 2.157 44 G HA2 -0.209 3.751 3.960 0.000 0.000 0.248 44 G HA3 -0.209 3.751 3.960 0.000 0.000 0.248 44 G C 0.211 175.131 174.900 0.034 0.000 0.979 44 G CA 0.091 45.210 45.100 0.032 0.000 0.650 44 G HN 0.752 nan 8.290 nan 0.000 0.529 45 V N 1.525 121.381 119.914 -0.096 0.000 2.572 45 V HA 0.320 4.441 4.120 0.000 0.000 0.291 45 V C 1.512 177.594 176.094 -0.020 0.000 1.039 45 V CA 0.079 62.323 62.300 -0.094 0.000 1.055 45 V CB 1.360 33.095 31.823 -0.146 0.000 0.969 45 V HN 0.314 nan 8.190 nan 0.000 0.482 46 R N 2.717 123.251 120.500 0.057 0.000 2.397 46 R HA 0.481 4.821 4.340 0.000 0.000 0.241 46 R C 0.179 176.571 176.300 0.153 0.000 0.914 46 R CA 0.326 56.494 56.100 0.113 0.000 1.071 46 R CB 0.748 31.166 30.300 0.197 0.000 1.116 46 R HN 0.718 nan 8.270 nan 0.000 0.524 47 A N 0.984 123.862 122.820 0.098 0.000 2.488 47 A HA 0.679 4.999 4.320 0.000 0.000 0.298 47 A C -1.096 176.535 177.584 0.078 0.000 1.044 47 A CA -0.590 51.517 52.037 0.117 0.000 0.693 47 A CB 1.416 20.479 19.000 0.104 0.000 1.272 47 A HN 0.101 nan 8.150 nan 0.000 0.402 48 L N 1.706 122.988 121.223 0.099 0.000 2.365 48 L HA 0.594 4.934 4.340 0.000 0.000 0.273 48 L C -0.031 176.954 176.870 0.191 0.000 1.000 48 L CA -0.663 54.274 54.840 0.161 0.000 0.819 48 L CB 1.992 44.130 42.059 0.131 0.000 1.284 48 L HN 0.781 nan 8.230 nan 0.000 0.418 49 E N 3.549 123.871 120.200 0.204 0.000 2.179 49 E HA 0.580 4.930 4.350 0.000 0.000 0.275 49 E C -1.648 175.120 176.600 0.281 0.000 0.945 49 E CA -0.388 56.069 56.400 0.096 0.000 0.792 49 E CB 1.984 31.721 29.700 0.062 0.000 1.125 49 E HN 0.400 nan 8.360 nan 0.000 0.397 50 F N 0.452 120.429 119.950 0.043 0.000 2.741 50 F HA 0.500 5.027 4.527 0.000 0.000 0.313 50 F C -1.255 174.580 175.800 0.059 0.000 1.153 50 F CA -1.156 56.897 58.000 0.089 0.000 0.931 50 F CB 1.028 40.115 39.000 0.145 0.000 1.335 50 F HN 0.061 nan 8.300 nan 0.000 0.460 51 D N 1.435 121.974 120.400 0.231 0.000 2.350 51 D HA 0.580 5.220 4.640 0.000 0.000 0.245 51 D C -1.145 175.248 176.300 0.155 0.000 1.036 51 D CA -0.385 53.677 54.000 0.103 0.000 0.848 51 D CB 2.977 43.846 40.800 0.116 0.000 1.307 51 D HN 0.426 nan 8.370 nan 0.000 0.469 52 V N 1.829 121.782 119.914 0.066 0.000 2.487 52 V HA 0.458 4.579 4.120 0.000 0.000 0.298 52 V C 0.396 176.503 176.094 0.022 0.000 1.028 52 V CA -0.692 61.655 62.300 0.079 0.000 0.860 52 V CB 1.665 33.544 31.823 0.093 0.000 0.991 52 V HN 0.502 nan 8.190 nan 0.000 0.427 56 A N 0.857 123.711 122.820 0.057 0.000 1.940 56 A HA 0.012 4.332 4.320 0.000 0.000 0.219 56 A C 1.552 179.158 177.584 0.036 0.000 1.176 56 A CA 2.163 54.224 52.037 0.040 0.000 0.631 56 A CB -1.038 17.985 19.000 0.037 0.000 0.814 56 A HN 0.993 nan 8.150 nan 0.000 0.446 57 D N -2.055 118.373 120.400 0.048 0.000 2.395 57 D HA 0.328 4.968 4.640 0.000 0.000 0.226 57 D C 0.939 177.258 176.300 0.032 0.000 1.146 57 D CA 0.443 54.468 54.000 0.040 0.000 0.830 57 D CB -0.786 40.043 40.800 0.049 0.000 0.958 57 D HN 0.763 nan 8.370 nan 0.000 0.501 58 G N -0.379 108.436 108.800 0.026 0.000 2.147 58 G HA2 -0.231 3.729 3.960 0.000 0.000 0.244 58 G HA3 -0.231 3.729 3.960 0.000 0.000 0.244 58 G C -0.046 174.856 174.900 0.002 0.000 1.005 58 G CA 0.157 45.264 45.100 0.012 0.000 0.713 58 G HN 0.376 nan 8.290 nan 0.000 0.515 59 V N 1.388 121.303 119.914 0.002 0.000 2.383 59 V HA 0.452 4.572 4.120 0.000 0.000 0.275 59 V C -1.726 174.342 176.094 -0.044 0.000 1.036 59 V CA -1.758 60.515 62.300 -0.046 0.000 0.889 59 V CB 1.692 33.455 31.823 -0.101 0.000 0.985 59 V HN 0.129 nan 8.190 nan 0.000 0.459 60 P HA 0.279 nan 4.420 nan 0.000 0.276 60 P C -0.639 176.633 177.300 -0.047 0.000 1.243 60 P CA 0.066 63.155 63.100 -0.019 0.000 0.768 60 P CB 0.967 32.669 31.700 0.005 0.000 0.856 61 V N 1.388 121.301 119.914 -0.003 0.000 2.960 61 V HA 0.573 4.693 4.120 0.000 0.000 0.315 61 V C -0.421 175.715 176.094 0.070 0.000 1.087 61 V CA -1.093 61.217 62.300 0.017 0.000 0.982 61 V CB 2.303 34.175 31.823 0.082 0.000 1.039 61 V HN 0.111 nan 8.190 nan 0.000 0.437 62 V N 2.452 122.421 119.914 0.093 0.000 2.288 62 V HA 0.671 4.791 4.120 0.000 0.000 0.266 62 V C 0.263 176.432 176.094 0.126 0.000 1.048 62 V CA 0.484 62.871 62.300 0.145 0.000 0.842 62 V CB 0.088 31.998 31.823 0.146 0.000 1.064 62 V HN 1.200 nan 8.190 nan 0.000 0.472 63 T N 1.684 116.295 114.554 0.095 0.000 2.957 63 T HA 0.347 4.698 4.350 0.000 0.000 0.336 63 T C 0.317 175.024 174.700 0.011 0.000 1.462 63 T CA -0.323 61.806 62.100 0.049 0.000 1.073 63 T CB 1.610 70.489 68.868 0.019 0.000 1.319 63 T HN 0.759 nan 8.240 nan 0.000 0.485 64 H N 3.222 122.238 119.070 -0.091 0.000 2.384 64 H HA 0.378 4.934 4.556 0.000 0.000 0.300 64 H C 0.724 175.906 175.328 -0.244 0.000 1.057 64 H CA 1.138 57.109 56.048 -0.128 0.000 1.370 64 H CB 0.259 29.971 29.762 -0.083 0.000 1.417 64 H HN 0.350 nan 8.280 nan 0.000 0.527 65 N N 0.526 118.956 118.700 -0.450 0.000 2.524 65 N HA 0.005 4.745 4.740 0.000 0.000 0.283 65 N C 0.393 175.575 175.510 -0.547 0.000 1.142 65 N CA -0.209 52.443 53.050 -0.663 0.000 0.984 65 N CB 0.725 38.727 38.487 -0.809 0.000 1.155 65 N HN 0.488 nan 8.380 nan 0.000 0.467 66 H N -0.014 118.866 119.070 -0.318 0.000 2.546 66 H HA -0.039 4.517 4.556 0.000 0.000 0.277 66 H C 0.359 175.645 175.328 -0.070 0.000 1.004 66 H CA 0.819 56.784 56.048 -0.139 0.000 1.231 66 H CB 0.233 29.957 29.762 -0.063 0.000 1.382 66 H HN 0.594 nan 8.280 nan 0.000 0.580 67 H N -1.293 117.810 119.070 0.055 0.000 2.670 67 H HA 0.357 4.913 4.556 0.000 0.000 0.361 67 H C -0.589 174.748 175.328 0.014 0.000 1.169 67 H CA -0.943 55.127 56.048 0.037 0.000 1.198 67 H CB 1.553 31.333 29.762 0.030 0.000 1.700 67 H HN -0.075 nan 8.280 nan 0.000 0.542 68 L N 2.174 123.500 121.223 0.172 0.000 2.278 68 L HA 0.364 4.705 4.340 0.000 0.000 0.287 68 L C 0.643 177.663 176.870 0.251 0.000 1.072 68 L CA -0.721 54.196 54.840 0.129 0.000 0.819 68 L CB 0.930 43.046 42.059 0.095 0.000 1.176 68 L HN 0.685 nan 8.230 nan 0.000 0.435 69 A N 2.996 125.949 122.820 0.221 0.000 2.401 69 A HA 0.189 4.509 4.320 0.000 0.000 0.259 69 A C 0.916 178.584 177.584 0.139 0.000 1.103 69 A CA -0.485 51.678 52.037 0.210 0.000 0.789 69 A CB 0.241 19.304 19.000 0.106 0.000 1.035 69 A HN 0.777 nan 8.150 nan 0.000 0.491 70 N N 1.306 120.073 118.700 0.112 0.000 2.289 70 N HA -0.059 4.681 4.740 0.000 0.000 0.184 70 N C 1.081 176.658 175.510 0.112 0.000 1.016 70 N CA 1.252 54.384 53.050 0.136 0.000 0.872 70 N CB -0.554 37.987 38.487 0.091 0.000 0.973 70 N HN 0.806 nan 8.380 nan 0.000 0.433 74 R N 1.363 121.882 120.500 0.032 0.000 2.778 74 R HA 0.689 5.029 4.340 0.000 0.000 0.277 74 R C -0.339 175.915 176.300 -0.077 0.000 0.977 74 R CA -1.061 54.964 56.100 -0.124 0.000 0.950 74 R CB 1.133 31.187 30.300 -0.410 0.000 1.165 74 R HN 0.764 nan 8.270 nan 0.000 0.474 75 D N -0.114 120.237 120.400 -0.081 0.000 2.447 75 D HA 0.083 4.723 4.640 0.000 0.000 0.265 75 D C 1.185 177.401 176.300 -0.139 0.000 1.250 75 D CA -0.509 53.440 54.000 -0.085 0.000 1.046 75 D CB 0.091 40.858 40.800 -0.056 0.000 1.095 75 D HN 0.500 nan 8.370 nan 0.000 0.555 76 G N -1.204 107.521 108.800 -0.124 0.000 2.462 76 G HA2 -0.280 3.680 3.960 0.000 0.000 0.220 76 G HA3 -0.280 3.680 3.960 0.000 0.000 0.220 76 G C 1.173 175.966 174.900 -0.178 0.000 1.121 76 G CA 0.630 45.654 45.100 -0.128 0.000 0.758 76 G HN 0.416 nan 8.290 nan 0.000 0.559 77 Q N -0.635 119.001 119.800 -0.273 0.000 2.444 77 Q HA 0.329 4.669 4.340 0.000 0.000 0.206 77 Q C 1.859 177.566 176.000 -0.488 0.000 0.948 77 Q CA 0.678 56.224 55.803 -0.429 0.000 0.946 77 Q CB 0.193 28.523 28.738 -0.679 0.000 1.027 77 Q HN 0.487 nan 8.270 nan 0.000 0.513 78 G N -0.390 108.202 108.800 -0.346 0.000 2.176 78 G HA2 -0.289 3.671 3.960 0.000 0.000 0.253 78 G HA3 -0.289 3.671 3.960 0.000 0.000 0.253 78 G C -0.313 174.441 174.900 -0.243 0.000 0.979 78 G CA -0.053 44.892 45.100 -0.258 0.000 0.641 78 G HN 0.547 nan 8.290 nan 0.000 0.530 79 H N -1.097 117.859 119.070 -0.191 0.000 2.525 79 H HA 0.412 4.968 4.556 0.000 0.000 0.339 79 H C 0.263 175.477 175.328 -0.191 0.000 1.109 79 H CA -0.884 55.057 56.048 -0.178 0.000 1.352 79 H CB 0.535 30.272 29.762 -0.041 0.000 1.461 79 H HN 0.359 nan 8.280 nan 0.000 0.533 80 W N 2.946 124.361 121.300 0.192 0.000 2.257 80 W HA 0.031 4.691 4.660 0.000 0.000 0.337 80 W C 0.073 176.659 176.519 0.112 0.000 1.321 80 W CA -0.534 56.889 57.345 0.131 0.000 1.267 80 W CB 0.226 29.753 29.460 0.110 0.000 1.187 80 W HN 0.283 nan 8.180 nan 0.000 0.565 81 L N 3.282 124.707 121.223 0.337 0.000 2.483 81 L HA 0.234 4.574 4.340 0.000 0.000 0.276 81 L C 0.913 177.900 176.870 0.195 0.000 1.213 81 L CA 0.178 55.145 54.840 0.213 0.000 0.843 81 L CB -0.003 42.155 42.059 0.164 0.000 1.107 81 L HN 0.520 nan 8.230 nan 0.000 0.487 82 T N -1.002 113.632 114.554 0.133 0.000 2.901 82 T HA 0.791 5.141 4.350 0.000 0.000 0.293 82 T C 0.040 174.779 174.700 0.065 0.000 1.084 82 T CA -0.074 62.084 62.100 0.096 0.000 1.008 82 T CB 2.065 70.985 68.868 0.087 0.000 1.170 82 T HN 1.132 nan 8.240 nan 0.000 0.509 83 G N 0.715 109.541 108.800 0.043 0.000 2.568 83 G HA2 0.341 4.301 3.960 0.000 0.000 0.222 83 G HA3 0.341 4.301 3.960 0.000 0.000 0.222 83 G C 0.205 175.115 174.900 0.018 0.000 1.321 83 G CA -0.181 44.936 45.100 0.027 0.000 0.893 83 G HN 1.971 nan 8.290 nan 0.000 0.569 84 A N 0.071 122.898 122.820 0.013 0.000 2.546 84 A HA 0.469 4.789 4.320 0.000 0.000 0.243 84 A C 0.662 178.251 177.584 0.009 0.000 1.063 84 A CA 1.149 53.187 52.037 0.002 0.000 0.757 84 A CB -0.121 18.882 19.000 0.005 0.000 0.991 84 A HN 0.650 nan 8.150 nan 0.000 0.503 85 E N 2.191 122.380 120.200 -0.018 0.000 2.257 85 E HA 0.125 4.475 4.350 0.000 0.000 0.278 85 E C -0.155 176.477 176.600 0.052 0.000 1.049 85 E CA -0.120 56.285 56.400 0.007 0.000 0.876 85 E CB 0.634 30.270 29.700 -0.107 0.000 1.035 85 E HN 0.547 nan 8.360 nan 0.000 0.419 86 R N 2.721 123.270 120.500 0.081 0.000 2.491 86 R HA 0.050 4.390 4.340 0.000 0.000 0.283 86 R C 0.134 176.499 176.300 0.108 0.000 1.072 86 R CA -0.024 56.122 56.100 0.078 0.000 1.048 86 R CB 0.522 30.860 30.300 0.063 0.000 0.983 86 R HN 0.457 nan 8.270 nan 0.000 0.450 87 Q N 1.520 121.374 119.800 0.089 0.000 2.296 87 Q HA 0.034 4.374 4.340 0.000 0.000 0.262 87 Q C 1.162 177.212 176.000 0.083 0.000 0.981 87 Q CA -0.332 55.530 55.803 0.099 0.000 0.905 87 Q CB 1.506 30.286 28.738 0.070 0.000 1.186 87 Q HN 0.492 nan 8.270 nan 0.000 0.399 88 V N 2.645 122.613 119.914 0.089 0.000 2.380 88 V HA -0.336 3.784 4.120 0.000 0.000 0.251 88 V C 1.964 178.103 176.094 0.075 0.000 1.063 88 V CA 2.362 64.709 62.300 0.077 0.000 1.055 88 V CB -0.751 31.113 31.823 0.068 0.000 0.657 88 V HN 0.954 nan 8.190 nan 0.000 0.455 89 A N -1.157 121.709 122.820 0.076 0.000 2.070 89 A HA -0.103 4.217 4.320 0.000 0.000 0.220 89 A C 1.334 178.943 177.584 0.042 0.000 1.159 89 A CA 1.186 53.256 52.037 0.055 0.000 0.656 89 A CB -0.190 18.835 19.000 0.042 0.000 0.800 89 A HN 0.558 nan 8.150 nan 0.000 0.453 93 Y N 1.757 122.063 120.300 0.010 0.000 2.274 93 Y HA 0.157 4.707 4.550 0.000 0.000 0.290 93 Y C 2.630 178.530 175.900 -0.000 0.000 1.145 93 Y CA 2.365 60.471 58.100 0.009 0.000 1.203 93 Y CB -0.840 37.626 38.460 0.009 0.000 0.984 93 Y HN 0.925 nan 8.280 nan 0.000 0.533 94 A N 0.127 122.877 122.820 -0.117 0.000 1.940 94 A HA -0.219 4.101 4.320 0.000 0.000 0.219 94 A C 2.102 179.573 177.584 -0.189 0.000 1.176 94 A CA 1.959 53.886 52.037 -0.183 0.000 0.631 94 A CB -0.662 18.298 19.000 -0.066 0.000 0.814 94 A HN 0.625 nan 8.150 nan 0.000 0.446 95 E N -0.436 119.695 120.200 -0.115 0.000 2.072 95 E HA -0.125 4.226 4.350 0.000 0.000 0.191 95 E C 1.845 178.378 176.600 -0.112 0.000 0.985 95 E CA 1.191 57.540 56.400 -0.085 0.000 0.801 95 E CB -0.260 29.419 29.700 -0.034 0.000 0.750 95 E HN 0.708 nan 8.360 nan 0.000 0.452 96 I N 0.722 121.205 120.570 -0.144 0.000 2.315 96 I HA -0.223 3.948 4.170 0.000 0.000 0.248 96 I C 2.515 178.502 176.117 -0.215 0.000 1.117 96 I CA 0.746 61.969 61.300 -0.128 0.000 1.404 96 I CB -0.048 37.924 38.000 -0.046 0.000 1.071 96 I HN -0.033 nan 8.210 nan 0.000 0.419 97 R N 1.792 122.025 120.500 -0.446 0.000 2.193 97 R HA -0.080 4.260 4.340 0.000 0.000 0.229 97 R C 1.984 178.163 176.300 -0.202 0.000 1.110 97 R CA 1.477 57.324 56.100 -0.422 0.000 0.988 97 R CB -0.479 29.430 30.300 -0.653 0.000 0.871 97 R HN 0.345 nan 8.270 nan 0.000 0.458 98 A N 0.021 122.743 122.820 -0.162 0.000 2.168 98 A HA 0.143 4.463 4.320 0.000 0.000 0.215 98 A C 0.609 178.147 177.584 -0.076 0.000 1.152 98 A CA 0.385 52.359 52.037 -0.105 0.000 0.716 98 A CB -0.263 18.683 19.000 -0.090 0.000 0.794 98 A HN 0.250 nan 8.150 nan 0.000 0.465 99 L N -0.572 120.612 121.223 -0.064 0.000 2.416 99 L HA 0.412 4.752 4.340 0.000 0.000 0.262 99 L C -0.442 176.409 176.870 -0.031 0.000 1.093 99 L CA -0.800 54.016 54.840 -0.040 0.000 0.801 99 L CB 0.809 42.859 42.059 -0.015 0.000 1.191 99 L HN 0.072 nan 8.230 nan 0.000 0.459 100 D N 0.412 120.785 120.400 -0.044 0.000 2.481 100 D HA 0.317 4.957 4.640 0.000 0.000 0.246 100 D C -0.119 176.149 176.300 -0.053 0.000 1.109 100 D CA -0.405 53.555 54.000 -0.067 0.000 0.845 100 D CB 2.003 42.729 40.800 -0.123 0.000 1.160 100 D HN 0.240 nan 8.370 nan 0.000 0.534 101 V N 2.033 121.919 119.914 -0.047 0.000 3.006 101 V HA 0.504 4.624 4.120 0.000 0.000 0.357 101 V C 1.333 177.376 176.094 -0.085 0.000 1.377 101 V CA 0.196 62.481 62.300 -0.024 0.000 1.198 101 V CB 0.520 32.341 31.823 -0.004 0.000 1.216 101 V HN 0.471 nan 8.190 nan 0.000 0.520 102 G N 0.246 108.948 108.800 -0.164 0.000 2.744 102 G HA2 0.495 4.455 3.960 0.000 0.000 0.211 102 G HA3 0.495 4.455 3.960 0.000 0.000 0.211 102 G C 0.578 175.274 174.900 -0.341 0.000 1.143 102 G CA 0.690 45.643 45.100 -0.245 0.000 0.788 102 G HN 1.123 nan 8.290 nan 0.000 0.534 103 G N -1.235 107.395 108.800 -0.284 0.000 2.608 103 G HA2 0.525 4.485 3.960 0.000 0.000 0.291 103 G HA3 0.525 4.485 3.960 0.000 0.000 0.291 103 G C -1.590 173.488 174.900 0.296 0.000 1.425 103 G CA -0.932 44.043 45.100 -0.209 0.000 0.787 103 G HN 0.139 nan 8.290 nan 0.000 0.484 104 L N 0.231 121.728 121.223 0.458 0.000 2.330 104 L HA 0.463 4.803 4.340 0.000 0.000 0.271 104 L C -0.758 176.244 176.870 0.221 0.000 1.013 104 L CA -1.033 54.008 54.840 0.335 0.000 0.816 104 L CB 2.130 44.339 42.059 0.250 0.000 1.287 104 L HN 0.465 nan 8.230 nan 0.000 0.435 105 D N 1.061 121.171 120.400 -0.482 0.000 2.352 105 D HA 0.117 4.757 4.640 0.000 0.000 0.245 105 D C 0.999 177.145 176.300 -0.255 0.000 1.224 105 D CA -0.056 53.478 54.000 -0.777 0.000 0.879 105 D CB 1.810 41.710 40.800 -1.501 0.000 1.057 105 D HN 0.664 nan 8.370 nan 0.000 0.491 106 G N 3.661 112.408 108.800 -0.088 0.000 2.679 106 G HA2 -0.176 3.784 3.960 0.000 0.000 0.212 106 G HA3 -0.176 3.784 3.960 0.000 0.000 0.212 106 G C 1.350 176.212 174.900 -0.063 0.000 1.137 106 G CA 0.017 45.092 45.100 -0.042 0.000 0.787 106 G HN 0.465 nan 8.290 nan 0.000 0.534 107 R N 0.077 120.517 120.500 -0.101 0.000 2.317 107 R HA 0.098 4.438 4.340 0.000 0.000 0.208 107 R C 0.855 177.107 176.300 -0.081 0.000 0.914 107 R CA 0.564 56.617 56.100 -0.079 0.000 1.060 107 R CB 0.206 30.462 30.300 -0.074 0.000 1.015 107 R HN 0.396 nan 8.270 nan 0.000 0.498 108 T N -3.500 110.997 114.554 -0.096 0.000 2.943 108 T HA 0.205 4.556 4.350 0.000 0.000 0.284 108 T C 1.503 176.196 174.700 -0.011 0.000 1.015 108 T CA -0.891 61.175 62.100 -0.056 0.000 1.042 108 T CB 2.074 70.901 68.868 -0.067 0.000 1.055 108 T HN -0.249 nan 8.240 nan 0.000 0.500 109 V N 1.061 120.985 119.914 0.016 0.000 2.287 109 V HA -0.155 3.965 4.120 0.000 0.000 0.248 109 V C 2.103 178.226 176.094 0.049 0.000 1.053 109 V CA 1.972 64.286 62.300 0.023 0.000 1.027 109 V CB -1.272 30.575 31.823 0.041 0.000 0.646 109 V HN 0.931 nan 8.190 nan 0.000 0.447 110 Y N 1.715 122.012 120.300 -0.005 0.000 2.145 110 Y HA -0.111 4.439 4.550 0.000 0.000 0.286 110 Y C 2.388 178.323 175.900 0.059 0.000 1.145 110 Y CA 1.727 59.853 58.100 0.045 0.000 1.148 110 Y CB -0.845 37.671 38.460 0.092 0.000 0.981 110 Y HN 0.206 nan 8.280 nan 0.000 0.507 111 G N -0.172 108.702 108.800 0.123 0.000 2.422 111 G HA2 -0.262 3.698 3.960 0.000 0.000 0.218 111 G HA3 -0.262 3.698 3.960 0.000 0.000 0.218 111 G C 1.697 176.584 174.900 -0.022 0.000 1.146 111 G CA 0.808 45.945 45.100 0.061 0.000 0.769 111 G HN 0.368 nan 8.290 nan 0.000 0.547 112 R N -0.154 120.307 120.500 -0.066 0.000 2.237 112 R HA 0.099 4.439 4.340 0.000 0.000 0.219 112 R C 2.617 178.802 176.300 -0.192 0.000 1.080 112 R CA 0.380 56.424 56.100 -0.093 0.000 0.995 112 R CB -0.133 30.125 30.300 -0.071 0.000 0.875 112 R HN 0.279 nan 8.270 nan 0.000 0.462 113 R N -0.285 119.996 120.500 -0.366 0.000 2.148 113 R HA -0.050 4.290 4.340 0.000 0.000 0.227 113 R C -0.004 175.763 176.300 -0.889 0.000 1.103 113 R CA 0.902 56.569 56.100 -0.721 0.000 0.983 113 R CB 0.178 29.782 30.300 -1.161 0.000 0.874 113 R HN 0.096 nan 8.270 nan 0.000 0.451 114 F N 0.257 120.151 119.950 -0.093 0.000 2.584 114 F HA 0.296 4.824 4.527 0.000 0.000 0.328 114 F C -1.721 174.073 175.800 -0.009 0.000 1.407 114 F CA -2.380 55.595 58.000 -0.042 0.000 1.145 114 F CB 1.426 40.358 39.000 -0.114 0.000 1.440 114 F HN -0.145 nan 8.300 nan 0.000 0.580 115 P HA -0.036 nan 4.420 nan 0.000 0.233 115 P C 0.293 177.645 177.300 0.087 0.000 1.167 115 P CA 1.077 64.220 63.100 0.071 0.000 0.770 115 P CB 0.499 32.213 31.700 0.023 0.000 0.837 116 D N -1.096 119.372 120.400 0.114 0.000 2.369 116 D HA 0.026 4.666 4.640 0.000 0.000 0.211 116 D C 0.931 177.271 176.300 0.067 0.000 1.077 116 D CA 0.127 54.180 54.000 0.087 0.000 0.842 116 D CB -0.074 40.786 40.800 0.100 0.000 0.947 116 D HN 0.276 nan 8.370 nan 0.000 0.509 117 Q N 0.986 120.836 119.800 0.084 0.000 2.330 117 Q HA 0.305 4.646 4.340 0.000 0.000 0.279 117 Q C -0.137 175.888 176.000 0.042 0.000 1.024 117 Q CA -0.335 55.481 55.803 0.022 0.000 0.900 117 Q CB 0.876 29.628 28.738 0.024 0.000 1.221 117 Q HN 0.095 nan 8.270 nan 0.000 0.396 118 A N 3.629 126.436 122.820 -0.022 0.000 2.466 118 A HA 0.128 4.448 4.320 0.000 0.000 0.238 118 A C -0.856 176.784 177.584 0.092 0.000 1.074 118 A CA 0.014 52.063 52.037 0.019 0.000 0.774 118 A CB 0.107 19.071 19.000 -0.060 0.000 1.015 118 A HN 0.724 nan 8.150 nan 0.000 0.498 119 F N 2.740 122.690 119.950 -0.000 0.000 2.311 119 F HA 0.540 5.067 4.527 0.000 0.000 0.371 119 F C -0.567 175.239 175.800 0.009 0.000 1.083 119 F CA -0.566 57.453 58.000 0.032 0.000 1.113 119 F CB 0.487 39.524 39.000 0.061 0.000 1.349 119 F HN 0.405 nan 8.300 nan 0.000 0.470 120 L N 4.368 125.392 121.223 -0.331 0.000 2.334 120 L HA 0.651 4.991 4.340 0.000 0.000 0.272 120 L C -0.053 176.608 176.870 -0.347 0.000 1.020 120 L CA -0.773 53.930 54.840 -0.228 0.000 0.812 120 L CB 2.018 43.975 42.059 -0.170 0.000 1.264 120 L HN 0.364 nan 8.230 nan 0.000 0.439 121 T N 0.084 114.528 114.554 -0.184 0.000 2.863 121 T HA 0.544 4.894 4.350 0.000 0.000 0.285 121 T C 0.496 175.130 174.700 -0.110 0.000 1.009 121 T CA 0.206 62.207 62.100 -0.166 0.000 0.989 121 T CB 1.671 70.493 68.868 -0.077 0.000 1.004 121 T HN 0.994 nan 8.240 nan 0.000 0.455 122 G N 2.367 111.103 108.800 -0.107 0.000 2.182 122 G HA2 -0.174 3.786 3.960 0.000 0.000 0.248 122 G HA3 -0.174 3.786 3.960 0.000 0.000 0.248 122 G C -0.074 174.805 174.900 -0.035 0.000 1.042 122 G CA -0.542 44.523 45.100 -0.059 0.000 0.775 122 G HN 0.595 nan 8.290 nan 0.000 0.501 123 I N 1.716 122.240 120.570 -0.075 0.000 2.321 123 I HA 0.376 4.546 4.170 0.000 0.000 0.291 123 I C 0.844 176.923 176.117 -0.064 0.000 0.998 123 I CA -1.193 60.047 61.300 -0.100 0.000 1.227 123 I CB 0.348 38.256 38.000 -0.154 0.000 1.368 123 I HN 0.456 nan 8.210 nan 0.000 0.466 124 H N 4.199 123.249 119.070 -0.034 0.000 2.483 124 H HA 0.602 5.158 4.556 0.000 0.000 0.338 124 H C -0.506 174.837 175.328 0.025 0.000 1.152 124 H CA -1.041 54.999 56.048 -0.015 0.000 1.264 124 H CB 0.809 30.566 29.762 -0.007 0.000 1.510 124 H HN 0.241 nan 8.280 nan 0.000 0.530 125 V N 4.008 124.018 119.914 0.160 0.000 2.485 125 V HA 0.116 4.236 4.120 0.000 0.000 0.287 125 V C -1.961 174.329 176.094 0.327 0.000 1.022 125 V CA -1.063 61.335 62.300 0.163 0.000 1.067 125 V CB 0.078 32.011 31.823 0.184 0.000 0.967 125 V HN 0.803 nan 8.190 nan 0.000 0.479 126 P HA 0.332 nan 4.420 nan 0.000 0.277 126 P C -0.400 176.970 177.300 0.116 0.000 1.240 126 P CA -0.620 62.603 63.100 0.206 0.000 0.798 126 P CB 0.716 32.458 31.700 0.070 0.000 0.979 127 R N 1.295 121.794 120.500 -0.000 0.000 2.539 127 R HA 0.125 4.466 4.340 0.000 0.000 0.275 127 R C 1.416 177.648 176.300 -0.113 0.000 1.077 127 R CA -0.677 55.308 56.100 -0.192 0.000 1.097 127 R CB 0.055 30.161 30.300 -0.324 0.000 1.018 127 R HN 0.408 nan 8.270 nan 0.000 0.483 128 L N 3.238 124.405 121.223 -0.093 0.000 2.043 128 L HA -0.131 4.210 4.340 0.000 0.000 0.212 128 L C 1.971 178.759 176.870 -0.135 0.000 1.075 128 L CA 2.474 57.266 54.840 -0.080 0.000 0.752 128 L CB -0.952 41.112 42.059 0.009 0.000 0.891 128 L HN 0.893 nan 8.230 nan 0.000 0.432 129 G N -1.215 107.526 108.800 -0.098 0.000 2.442 129 G HA2 -0.281 3.679 3.960 0.000 0.000 0.219 129 G HA3 -0.281 3.679 3.960 0.000 0.000 0.219 129 G C 1.435 176.093 174.900 -0.402 0.000 1.141 129 G CA 0.899 45.907 45.100 -0.155 0.000 0.763 129 G HN 0.580 nan 8.290 nan 0.000 0.554 130 E N -0.398 119.666 120.200 -0.227 0.000 2.077 130 E HA -0.107 4.244 4.350 0.000 0.000 0.193 130 E C 2.382 178.834 176.600 -0.246 0.000 0.989 130 E CA 0.834 57.118 56.400 -0.193 0.000 0.800 130 E CB -0.182 29.493 29.700 -0.042 0.000 0.746 130 E HN 0.365 nan 8.360 nan 0.000 0.452 131 L N 0.994 122.052 121.223 -0.275 0.000 2.056 131 L HA -0.143 4.197 4.340 0.000 0.000 0.207 131 L C 1.986 178.623 176.870 -0.388 0.000 1.078 131 L CA 1.521 56.138 54.840 -0.373 0.000 0.749 131 L CB -0.273 41.420 42.059 -0.609 0.000 0.901 131 L HN 0.104 nan 8.230 nan 0.000 0.433 132 L N -0.700 120.278 121.223 -0.409 0.000 2.093 132 L HA -0.168 4.172 4.340 0.000 0.000 0.208 132 L C 2.306 178.930 176.870 -0.410 0.000 1.085 132 L CA 1.387 56.013 54.840 -0.356 0.000 0.755 132 L CB -0.774 41.136 42.059 -0.248 0.000 0.904 132 L HN 0.317 nan 8.230 nan 0.000 0.435 133 D N 0.573 120.558 120.400 -0.691 0.000 2.117 133 D HA -0.220 4.420 4.640 0.000 0.000 0.197 133 D C 2.242 178.431 176.300 -0.185 0.000 0.987 133 D CA 1.103 54.809 54.000 -0.490 0.000 0.829 133 D CB 0.018 40.508 40.800 -0.518 0.000 0.961 133 D HN 0.253 nan 8.370 nan 0.000 0.460 134 L N -0.336 120.791 121.223 -0.160 0.000 2.046 134 L HA -0.176 4.164 4.340 0.000 0.000 0.208 134 L C 2.222 179.159 176.870 0.111 0.000 1.077 134 L CA 1.431 56.252 54.840 -0.030 0.000 0.747 134 L CB -0.308 41.743 42.059 -0.014 0.000 0.896 134 L HN 0.153 nan 8.230 nan 0.000 0.432 135 C N 0.202 119.512 119.300 0.017 0.000 2.446 135 C HA -0.031 4.429 4.460 0.000 0.000 0.277 135 C C 3.115 178.175 174.990 0.117 0.000 1.275 135 C CA 0.648 59.702 59.018 0.060 0.000 1.727 135 C CB -1.295 26.374 27.740 -0.118 0.000 2.010 135 C HN 0.736 nan 8.230 nan 0.000 0.486 136 A N 0.789 123.631 122.820 0.036 0.000 2.019 136 A HA 0.063 4.383 4.320 0.000 0.000 0.219 136 A C 2.349 179.966 177.584 0.054 0.000 1.164 136 A CA 1.900 53.966 52.037 0.049 0.000 0.644 136 A CB -1.051 17.991 19.000 0.071 0.000 0.805 136 A HN 0.575 nan 8.150 nan 0.000 0.449 137 G N -1.653 107.165 108.800 0.030 0.000 2.448 137 G HA2 -0.185 3.775 3.960 0.000 0.000 0.219 137 G HA3 -0.185 3.775 3.960 0.000 0.000 0.219 137 G C 1.239 176.097 174.900 -0.071 0.000 1.127 137 G CA 0.993 46.061 45.100 -0.053 0.000 0.766 137 G HN 0.610 nan 8.290 nan 0.000 0.552 138 Y N 1.257 121.536 120.300 -0.035 0.000 2.632 138 Y HA 0.219 4.769 4.550 0.000 0.000 0.301 138 Y C 2.339 178.223 175.900 -0.028 0.000 1.172 138 Y CA -0.013 58.069 58.100 -0.031 0.000 1.328 138 Y CB -0.287 38.150 38.460 -0.038 0.000 1.016 138 Y HN 0.362 nan 8.280 nan 0.000 0.529 139 G N 1.099 109.953 108.800 0.091 0.000 2.629 139 G HA2 -0.559 3.402 3.960 0.000 0.000 0.313 139 G HA3 -0.559 3.402 3.960 0.000 0.000 0.313 139 G C 1.089 176.008 174.900 0.032 0.000 1.217 139 G CA 1.216 46.343 45.100 0.045 0.000 0.994 139 G HN 0.379 nan 8.290 nan 0.000 0.549 140 D N -1.036 119.381 120.400 0.028 0.000 2.263 140 D HA 0.149 4.789 4.640 0.000 0.000 0.208 140 D C 2.410 178.721 176.300 0.018 0.000 0.971 140 D CA 2.263 56.273 54.000 0.017 0.000 0.867 140 D CB -0.412 40.403 40.800 0.026 0.000 0.929 140 D HN 0.668 nan 8.370 nan 0.000 0.492 141 Q N -0.873 118.955 119.800 0.047 0.000 2.322 141 Q HA 0.553 4.893 4.340 0.000 0.000 0.203 141 Q C 1.248 177.239 176.000 -0.015 0.000 0.923 141 Q CA 0.070 55.899 55.803 0.044 0.000 0.949 141 Q CB -0.117 28.678 28.738 0.095 0.000 1.039 141 Q HN 0.901 nan 8.270 nan 0.000 0.496 142 A N 3.355 126.156 122.820 -0.032 0.000 2.540 142 A HA 0.357 4.677 4.320 0.000 0.000 0.239 142 A C -1.777 175.674 177.584 -0.221 0.000 1.061 142 A CA -1.038 50.934 52.037 -0.109 0.000 0.758 142 A CB -0.080 18.871 19.000 -0.083 0.000 0.991 142 A HN 0.213 nan 8.150 nan 0.000 0.502 143 P HA 0.161 nan 4.420 nan 0.000 0.274 143 P C -0.963 176.201 177.300 -0.228 0.000 1.246 143 P CA -0.011 62.992 63.100 -0.160 0.000 0.795 143 P CB 0.330 31.952 31.700 -0.131 0.000 1.006 144 Y N -0.120 120.169 120.300 -0.017 0.000 2.346 144 Y HA 0.251 4.801 4.550 0.000 0.000 0.330 144 Y C 0.810 176.711 175.900 0.002 0.000 1.178 144 Y CA 0.164 58.263 58.100 -0.002 0.000 1.331 144 Y CB 0.224 38.686 38.460 0.002 0.000 1.253 144 Y HN 0.048 nan 8.280 nan 0.000 0.529 145 L N 4.871 126.160 121.223 0.111 0.000 2.325 145 L HA 0.346 4.687 4.340 0.000 0.000 0.281 145 L C -1.025 175.822 176.870 -0.038 0.000 1.004 145 L CA -0.861 54.045 54.840 0.110 0.000 0.823 145 L CB 1.372 43.543 42.059 0.187 0.000 1.236 145 L HN 0.414 nan 8.230 nan 0.000 0.415 146 L N 5.188 126.310 121.223 -0.168 0.000 2.314 146 L HA 0.373 4.714 4.340 0.000 0.000 0.275 146 L C -0.437 176.084 176.870 -0.582 0.000 1.068 146 L CA 0.044 54.657 54.840 -0.378 0.000 0.894 146 L CB 0.931 42.696 42.059 -0.489 0.000 1.275 146 L HN 0.506 nan 8.230 nan 0.000 0.432 147 L N 4.423 125.333 121.223 -0.522 0.000 2.282 147 L HA 0.343 4.683 4.340 0.000 0.000 0.287 147 L C 0.211 176.878 176.870 -0.339 0.000 1.075 147 L CA -0.190 54.212 54.840 -0.729 0.000 0.839 147 L CB 0.535 42.361 42.059 -0.389 0.000 1.219 147 L HN 0.601 nan 8.230 nan 0.000 0.434 148 E N 4.802 124.817 120.200 -0.308 0.000 2.180 148 E HA 0.222 4.572 4.350 0.000 0.000 0.283 148 E C -1.122 175.436 176.600 -0.071 0.000 1.061 148 E CA -0.730 55.632 56.400 -0.064 0.000 0.861 148 E CB 0.811 30.526 29.700 0.025 0.000 1.056 148 E HN 0.547 nan 8.360 nan 0.000 0.407 149 L N 5.189 126.382 121.223 -0.050 0.000 2.290 149 L HA 0.301 4.641 4.340 0.000 0.000 0.284 149 L C 0.195 177.073 176.870 0.013 0.000 1.078 149 L CA 0.239 55.068 54.840 -0.018 0.000 0.815 149 L CB 0.898 42.947 42.059 -0.016 0.000 1.162 149 L HN 0.367 nan 8.230 nan 0.000 0.435 150 K N 2.885 123.303 120.400 0.031 0.000 2.521 150 K HA 0.603 4.923 4.320 0.000 0.000 0.248 150 K C -0.215 176.495 176.600 0.183 0.000 0.978 150 K CA -0.193 56.147 56.287 0.087 0.000 0.947 150 K CB 1.085 33.566 32.500 -0.032 0.000 1.165 150 K HN 0.776 nan 8.250 nan 0.000 0.445 151 S N 2.816 118.599 115.700 0.139 0.000 2.549 151 S HA 0.006 4.476 4.470 0.000 0.000 0.279 151 S C 0.189 174.804 174.600 0.025 0.000 1.321 151 S CA -0.279 57.966 58.200 0.076 0.000 1.054 151 S CB 0.407 63.617 63.200 0.018 0.000 0.899 151 S HN 0.647 nan 8.310 nan 0.000 0.497 152 D N 3.593 123.971 120.400 -0.036 0.000 2.536 152 D HA 0.066 4.706 4.640 0.000 0.000 0.260 152 D C -1.024 175.131 176.300 -0.243 0.000 1.270 152 D CA -1.362 52.519 54.000 -0.199 0.000 0.934 152 D CB 0.818 41.568 40.800 -0.083 0.000 1.129 152 D HN 0.265 nan 8.370 nan 0.000 0.533 153 P HA -0.002 nan 4.420 nan 0.000 0.226 153 P C 0.281 177.507 177.300 -0.124 0.000 1.153 153 P CA 0.264 63.238 63.100 -0.209 0.000 0.777 153 P CB 0.088 31.651 31.700 -0.228 0.000 0.794 158 D N 2.855 123.105 120.400 -0.250 0.000 2.462 158 D HA 0.108 4.748 4.640 0.000 0.000 0.245 158 D C 0.794 176.952 176.300 -0.238 0.000 1.122 158 D CA -0.421 53.502 54.000 -0.128 0.000 0.864 158 D CB 0.799 41.553 40.800 -0.078 0.000 1.098 158 D HN 0.766 nan 8.370 nan 0.000 0.541 159 H N 3.853 122.822 119.070 -0.168 0.000 2.387 159 H HA -0.056 4.500 4.556 0.000 0.000 0.299 159 H C 1.642 176.933 175.328 -0.061 0.000 1.090 159 H CA 2.424 58.412 56.048 -0.099 0.000 1.332 159 H CB 0.390 30.190 29.762 0.062 0.000 1.386 159 H HN 0.413 nan 8.280 nan 0.000 0.516 160 A N 0.916 123.667 122.820 -0.116 0.000 1.883 160 A HA -0.140 4.180 4.320 0.000 0.000 0.217 160 A C 2.649 180.126 177.584 -0.178 0.000 1.186 160 A CA 2.039 53.992 52.037 -0.140 0.000 0.624 160 A CB -1.473 17.512 19.000 -0.025 0.000 0.822 160 A HN 0.640 nan 8.150 nan 0.000 0.444 161 A N -0.421 122.312 122.820 -0.144 0.000 1.930 161 A HA -0.130 4.190 4.320 0.000 0.000 0.217 161 A C 2.224 179.719 177.584 -0.149 0.000 1.175 161 A CA 1.528 53.493 52.037 -0.120 0.000 0.627 161 A CB -0.411 18.532 19.000 -0.095 0.000 0.815 161 A HN 0.564 nan 8.150 nan 0.000 0.443 162 R N -0.390 119.981 120.500 -0.216 0.000 2.075 162 R HA -0.009 4.332 4.340 0.000 0.000 0.232 162 R C 2.431 178.610 176.300 -0.201 0.000 1.126 162 R CA 1.183 57.167 56.100 -0.193 0.000 0.963 162 R CB -0.448 29.729 30.300 -0.205 0.000 0.858 162 R HN 0.487 nan 8.270 nan 0.000 0.435 163 A N 1.278 123.891 122.820 -0.345 0.000 1.930 163 A HA -0.117 4.204 4.320 0.000 0.000 0.217 163 A C 0.858 178.363 177.584 -0.132 0.000 1.175 163 A CA 0.877 52.755 52.037 -0.265 0.000 0.627 163 A CB -0.215 18.558 19.000 -0.377 0.000 0.815 163 A HN 0.293 nan 8.150 nan 0.000 0.443 167 A N 0.586 123.398 122.820 -0.013 0.000 1.898 167 A HA 0.096 4.417 4.320 0.000 0.000 0.216 167 A C 2.208 179.791 177.584 -0.002 0.000 1.181 167 A CA 2.623 54.656 52.037 -0.006 0.000 0.620 167 A CB -0.566 18.426 19.000 -0.013 0.000 0.819 167 A HN 0.933 nan 8.150 nan 0.000 0.442 168 A N -0.546 122.272 122.820 -0.004 0.000 1.902 168 A HA 0.012 4.332 4.320 0.000 0.000 0.217 168 A C 2.225 179.816 177.584 0.012 0.000 1.181 168 A CA 1.745 53.782 52.037 0.001 0.000 0.623 168 A CB -0.928 18.070 19.000 -0.003 0.000 0.818 168 A HN 0.371 nan 8.150 nan 0.000 0.443 169 V N 0.140 120.063 119.914 0.016 0.000 2.343 169 V HA -0.258 3.862 4.120 0.000 0.000 0.247 169 V C 2.559 178.675 176.094 0.036 0.000 1.051 169 V CA 1.988 64.306 62.300 0.030 0.000 1.036 169 V CB -0.748 31.090 31.823 0.026 0.000 0.654 169 V HN 0.568 nan 8.190 nan 0.000 0.451 170 L N -0.023 121.215 121.223 0.025 0.000 2.093 170 L HA -0.131 4.210 4.340 0.000 0.000 0.208 170 L C 2.710 179.594 176.870 0.024 0.000 1.085 170 L CA 1.366 56.222 54.840 0.027 0.000 0.755 170 L CB -0.775 41.298 42.059 0.022 0.000 0.904 170 L HN 0.360 nan 8.230 nan 0.000 0.435 171 A N -0.154 122.675 122.820 0.015 0.000 1.940 171 A HA -0.239 4.081 4.320 0.000 0.000 0.219 171 A C 1.941 179.530 177.584 0.010 0.000 1.176 171 A CA 2.024 54.063 52.037 0.002 0.000 0.631 171 A CB -0.448 18.549 19.000 -0.004 0.000 0.814 171 A HN 0.338 nan 8.150 nan 0.000 0.446 172 D N -0.402 120.027 120.400 0.048 0.000 2.117 172 D HA -0.076 4.564 4.640 0.000 0.000 0.198 172 D C 2.121 178.516 176.300 0.159 0.000 0.982 172 D CA 1.337 55.409 54.000 0.120 0.000 0.828 172 D CB -0.369 40.511 40.800 0.134 0.000 0.967 172 D HN 0.201 nan 8.370 nan 0.000 0.464 173 V N 1.061 121.038 119.914 0.104 0.000 2.332 173 V HA -0.244 3.877 4.120 0.000 0.000 0.248 173 V C 2.418 178.556 176.094 0.073 0.000 1.055 173 V CA 1.679 64.038 62.300 0.099 0.000 1.038 173 V CB -0.355 31.510 31.823 0.071 0.000 0.651 173 V HN 0.123 nan 8.190 nan 0.000 0.450 174 R N -0.454 120.065 120.500 0.032 0.000 2.090 174 R HA -0.080 4.260 4.340 0.000 0.000 0.228 174 R C 2.520 178.787 176.300 -0.055 0.000 1.110 174 R CA 1.196 57.295 56.100 -0.001 0.000 0.973 174 R CB -0.378 29.918 30.300 -0.007 0.000 0.869 174 R HN 0.431 nan 8.270 nan 0.000 0.440 175 R N 0.251 120.681 120.500 -0.118 0.000 2.091 175 R HA -0.168 4.172 4.340 0.000 0.000 0.238 175 R C 0.744 176.779 176.300 -0.442 0.000 1.136 175 R CA 1.589 57.498 56.100 -0.319 0.000 0.959 175 R CB -0.062 29.959 30.300 -0.466 0.000 0.856 175 R HN 0.246 nan 8.270 nan 0.000 0.437 176 Y N 0.800 121.092 120.300 -0.014 0.000 2.493 176 Y HA 0.280 4.830 4.550 0.000 0.000 0.275 176 Y C 0.239 176.130 175.900 -0.015 0.000 1.183 176 Y CA -0.260 57.830 58.100 -0.017 0.000 1.258 176 Y CB -0.017 38.429 38.460 -0.024 0.000 1.108 176 Y HN 0.053 nan 8.280 nan 0.000 0.521 180 P HA 0.009 nan 4.420 nan 0.000 0.234 180 P C 0.596 177.905 177.300 0.015 0.000 1.167 180 P CA 0.911 64.035 63.100 0.039 0.000 0.763 180 P CB 0.263 31.971 31.700 0.013 0.000 0.835 181 R N -2.264 118.214 120.500 -0.037 0.000 2.476 181 R HA 0.251 4.591 4.340 0.000 0.000 0.276 181 R C 0.125 176.438 176.300 0.021 0.000 0.941 181 R CA 0.360 56.390 56.100 -0.116 0.000 1.088 181 R CB -0.073 30.070 30.300 -0.261 0.000 1.216 181 R HN 0.107 nan 8.270 nan 0.000 0.533 182 T N 1.416 116.001 114.554 0.050 0.000 2.767 182 T HA 0.496 4.846 4.350 0.000 0.000 0.284 182 T C 0.185 174.909 174.700 0.040 0.000 0.973 182 T CA -0.255 61.873 62.100 0.047 0.000 0.996 182 T CB 2.338 71.234 68.868 0.046 0.000 0.927 182 T HN -0.271 nan 8.240 nan 0.000 0.456 186 S N 3.486 118.926 115.700 -0.433 0.000 2.565 186 S HA 0.276 4.746 4.470 0.000 0.000 0.274 186 S C -0.490 173.996 174.600 -0.190 0.000 1.144 186 S CA -0.590 57.439 58.200 -0.284 0.000 0.849 186 S CB 0.479 63.616 63.200 -0.105 0.000 1.103 186 S HN 0.435 nan 8.310 nan 0.000 0.455 187 F N 1.388 121.318 119.950 -0.033 0.000 2.456 187 F HA 0.202 4.729 4.527 0.000 0.000 0.298 187 F C 1.401 177.281 175.800 0.134 0.000 1.104 187 F CA 0.479 58.539 58.000 0.099 0.000 1.435 187 F CB 0.264 39.282 39.000 0.030 0.000 1.078 187 F HN 0.475 nan 8.300 nan 0.000 0.546 188 D N -0.621 119.952 120.400 0.288 0.000 2.422 188 D HA -0.037 4.603 4.640 0.000 0.000 0.227 188 D C 0.564 177.032 176.300 0.280 0.000 1.190 188 D CA -0.164 53.965 54.000 0.215 0.000 0.905 188 D CB 0.125 41.010 40.800 0.142 0.000 1.034 188 D HN 0.040 nan 8.370 nan 0.000 0.507 189 W N 3.020 124.319 121.300 -0.002 0.000 2.402 189 W HA 0.004 4.664 4.660 0.000 0.000 0.286 189 W C 2.182 178.715 176.519 0.023 0.000 1.221 189 W CA 0.636 57.965 57.345 -0.026 0.000 1.257 189 W CB -1.076 28.476 29.460 0.153 0.000 1.120 189 W HN 0.560 nan 8.180 nan 0.000 0.551 190 A N -0.280 122.704 122.820 0.273 0.000 1.930 190 A HA -0.119 4.201 4.320 0.000 0.000 0.217 190 A C 2.011 179.691 177.584 0.161 0.000 1.175 190 A CA 1.376 53.536 52.037 0.204 0.000 0.627 190 A CB -0.842 18.279 19.000 0.200 0.000 0.815 190 A HN 0.185 nan 8.150 nan 0.000 0.443 191 L N -0.261 121.041 121.223 0.132 0.000 2.093 191 L HA -0.060 4.280 4.340 0.000 0.000 0.208 191 L C 2.247 179.135 176.870 0.031 0.000 1.085 191 L CA 1.428 56.315 54.840 0.078 0.000 0.755 191 L CB -0.392 41.700 42.059 0.056 0.000 0.904 191 L HN 0.405 nan 8.230 nan 0.000 0.435 192 L N -1.212 119.997 121.223 -0.024 0.000 2.083 192 L HA -0.118 4.222 4.340 0.000 0.000 0.209 192 L C 2.478 179.345 176.870 -0.004 0.000 1.083 192 L CA 1.115 55.886 54.840 -0.115 0.000 0.752 192 L CB -1.298 40.490 42.059 -0.451 0.000 0.899 192 L HN 0.430 nan 8.230 nan 0.000 0.433 193 G N -0.320 108.520 108.800 0.066 0.000 2.422 193 G HA2 -0.316 3.644 3.960 0.000 0.000 0.218 193 G HA3 -0.316 3.644 3.960 0.000 0.000 0.218 193 G C 1.476 176.430 174.900 0.090 0.000 1.146 193 G CA 0.842 46.001 45.100 0.097 0.000 0.769 193 G HN 0.314 nan 8.290 nan 0.000 0.547 194 E N -0.131 120.128 120.200 0.097 0.000 2.106 194 E HA -0.071 4.279 4.350 0.000 0.000 0.192 194 E C 2.438 179.077 176.600 0.065 0.000 0.984 194 E CA 0.899 57.361 56.400 0.104 0.000 0.806 194 E CB -0.735 29.034 29.700 0.115 0.000 0.750 194 E HN 0.335 nan 8.360 nan 0.000 0.458 195 C N 0.297 119.621 119.300 0.040 0.000 2.413 195 C HA -0.086 4.374 4.460 0.000 0.000 0.276 195 C C 2.718 177.734 174.990 0.045 0.000 1.236 195 C CA 1.244 60.278 59.018 0.027 0.000 1.735 195 C CB -0.967 26.772 27.740 -0.002 0.000 2.031 195 C HN 0.485 nan 8.230 nan 0.000 0.474 196 R N 0.674 121.207 120.500 0.054 0.000 2.096 196 R HA -0.140 4.200 4.340 0.000 0.000 0.235 196 R C 2.479 178.823 176.300 0.075 0.000 1.127 196 R CA 1.442 57.586 56.100 0.073 0.000 0.968 196 R CB -0.362 29.987 30.300 0.082 0.000 0.861 196 R HN 0.547 nan 8.270 nan 0.000 0.440 197 R N 0.363 120.905 120.500 0.071 0.000 2.070 197 R HA -0.156 4.184 4.340 0.000 0.000 0.233 197 R C 1.959 178.295 176.300 0.060 0.000 1.137 197 R CA 2.050 58.191 56.100 0.068 0.000 0.945 197 R CB -0.073 30.274 30.300 0.078 0.000 0.845 197 R HN 0.374 nan 8.270 nan 0.000 0.430 198 Q N -1.192 118.642 119.800 0.056 0.000 2.331 198 Q HA 0.105 4.445 4.340 0.000 0.000 0.203 198 Q C 0.017 176.045 176.000 0.046 0.000 0.944 198 Q CA 0.833 56.663 55.803 0.046 0.000 0.892 198 Q CB 0.811 29.571 28.738 0.037 0.000 0.983 198 Q HN 0.327 nan 8.270 nan 0.000 0.482 199 A N 1.218 124.071 122.820 0.055 0.000 3.370 199 A HA 0.268 4.588 4.320 0.000 0.000 0.295 199 A C -2.127 175.514 177.584 0.096 0.000 1.030 199 A CA -1.011 51.065 52.037 0.066 0.000 0.883 199 A CB 0.462 19.497 19.000 0.058 0.000 1.191 199 A HN -0.058 nan 8.150 nan 0.000 0.507 200 P HA -0.136 nan 4.420 nan 0.000 0.222 200 P C 0.215 177.642 177.300 0.210 0.000 1.147 200 P CA 1.164 64.345 63.100 0.135 0.000 0.790 200 P CB 0.297 32.051 31.700 0.090 0.000 0.780 201 D N -0.438 120.060 120.400 0.164 0.000 2.347 201 D HA 0.049 4.689 4.640 0.000 0.000 0.215 201 D C 0.865 177.378 176.300 0.355 0.000 0.976 201 D CA 0.483 54.596 54.000 0.189 0.000 0.884 201 D CB -0.088 40.764 40.800 0.087 0.000 0.915 201 D HN 0.275 nan 8.370 nan 0.000 0.526 202 L N 2.699 124.085 121.223 0.272 0.000 2.275 202 L HA 0.325 4.666 4.340 0.000 0.000 0.288 202 L C -2.114 174.790 176.870 0.055 0.000 1.046 202 L CA -1.950 53.003 54.840 0.188 0.000 0.805 202 L CB 1.372 43.485 42.059 0.091 0.000 1.193 202 L HN -0.249 nan 8.230 nan 0.000 0.426 203 P HA 0.100 nan 4.420 nan 0.000 0.272 203 P C -0.628 176.525 177.300 -0.245 0.000 1.230 203 P CA -0.244 62.501 63.100 -0.591 0.000 0.788 203 P CB 0.784 32.098 31.700 -0.643 0.000 0.949 204 T N -2.337 112.089 114.554 -0.212 0.000 2.829 204 T HA 0.510 4.861 4.350 0.000 0.000 0.280 204 T C -0.364 174.347 174.700 0.019 0.000 0.999 204 T CA -0.819 61.239 62.100 -0.071 0.000 0.983 204 T CB 0.945 69.808 68.868 -0.008 0.000 0.968 204 T HN 0.321 nan 8.240 nan 0.000 0.446 205 S N 1.952 117.657 115.700 0.009 0.000 2.552 205 S HA 0.524 4.994 4.470 0.000 0.000 0.314 205 S C -1.612 172.994 174.600 0.009 0.000 1.099 205 S CA -0.746 57.530 58.200 0.126 0.000 1.070 205 S CB 0.265 63.586 63.200 0.202 0.000 0.998 205 S HN 0.623 nan 8.310 nan 0.000 0.474 206 Y N 4.734 124.995 120.300 -0.066 0.000 2.454 206 Y HA 0.413 4.963 4.550 0.000 0.000 0.345 206 Y C 0.344 176.340 175.900 0.161 0.000 0.970 206 Y CA -0.613 57.420 58.100 -0.111 0.000 1.204 206 Y CB 0.584 38.765 38.460 -0.465 0.000 1.122 206 Y HN 0.523 nan 8.280 nan 0.000 0.514 207 L N 3.793 125.063 121.223 0.078 0.000 2.397 207 L HA 0.416 4.756 4.340 0.000 0.000 0.271 207 L C 0.239 177.327 176.870 0.363 0.000 1.148 207 L CA -0.047 54.704 54.840 -0.148 0.000 0.825 207 L CB 0.768 42.072 42.059 -1.258 0.000 1.117 207 L HN 0.679 nan 8.230 nan 0.000 0.456 208 S N 2.674 118.702 115.700 0.545 0.000 2.546 208 S HA 0.617 5.087 4.470 0.000 0.000 0.274 208 S C -1.054 174.021 174.600 0.792 0.000 1.121 208 S CA -0.874 57.815 58.200 0.815 0.000 0.887 208 S CB 2.201 66.004 63.200 1.006 0.000 1.094 208 S HN 0.624 nan 8.310 nan 0.000 0.474 209 Q N 2.110 122.301 119.800 0.651 0.000 2.280 209 Q HA 0.450 4.790 4.340 0.000 0.000 0.259 209 Q C -1.658 174.208 176.000 -0.224 0.000 0.964 209 Q CA -0.609 55.372 55.803 0.296 0.000 0.844 209 Q CB 1.347 30.297 28.738 0.355 0.000 1.334 209 Q HN 0.851 nan 8.270 nan 0.000 0.423 210 L N 5.175 126.234 121.223 -0.274 0.000 2.456 210 L HA 0.327 4.667 4.340 0.000 0.000 0.272 210 L C -1.740 174.876 176.870 -0.424 0.000 1.189 210 L CA -1.454 53.075 54.840 -0.517 0.000 0.846 210 L CB 0.027 41.967 42.059 -0.198 0.000 1.111 210 L HN 0.548 nan 8.230 nan 0.000 0.475 211 P HA 0.335 nan 4.420 nan 0.000 0.272 211 P C -0.111 177.099 177.300 -0.151 0.000 1.223 211 P CA 0.400 63.362 63.100 -0.231 0.000 0.784 211 P CB 0.897 32.509 31.700 -0.145 0.000 0.923 227 P HA 0.354 nan 4.420 nan 0.000 0.274 227 P C -1.128 175.781 177.300 -0.652 0.000 1.246 227 P CA -0.309 62.326 63.100 -0.775 0.000 0.795 227 P CB 1.152 32.348 31.700 -0.841 0.000 1.006 228 D N 0.066 120.254 120.400 -0.354 0.000 2.483 228 D HA 0.051 4.691 4.640 0.000 0.000 0.220 228 D C 0.694 176.910 176.300 -0.141 0.000 1.173 228 D CA -0.319 53.568 54.000 -0.188 0.000 0.964 228 D CB -0.483 40.262 40.800 -0.093 0.000 1.046 228 D HN 0.163 nan 8.370 nan 0.000 0.517 229 Y N 1.580 121.857 120.300 -0.038 0.000 2.228 229 Y HA -0.250 4.300 4.550 0.000 0.000 0.285 229 Y C 2.550 178.448 175.900 -0.003 0.000 1.178 229 Y CA 1.896 59.990 58.100 -0.010 0.000 1.202 229 Y CB -0.646 37.816 38.460 0.003 0.000 0.974 229 Y HN 0.506 nan 8.280 nan 0.000 0.527 230 D N 0.198 120.675 120.400 0.128 0.000 2.091 230 D HA 0.048 4.688 4.640 0.000 0.000 0.199 230 D C 1.836 178.159 176.300 0.038 0.000 0.980 230 D CA 1.398 55.440 54.000 0.071 0.000 0.831 230 D CB -0.694 40.137 40.800 0.051 0.000 0.987 230 D HN 0.402 nan 8.370 nan 0.000 0.460 234 E N 2.062 122.253 120.200 -0.015 0.000 2.232 234 E HA 0.700 5.050 4.350 0.000 0.000 0.264 234 E C -0.061 176.518 176.600 -0.035 0.000 0.973 234 E CA -0.724 55.659 56.400 -0.028 0.000 0.849 234 E CB 1.644 31.322 29.700 -0.036 0.000 1.198 234 E HN 0.296 nan 8.360 nan 0.000 0.407 235 S N 1.267 116.931 115.700 -0.061 0.000 2.600 235 S HA 0.095 4.565 4.470 0.000 0.000 0.265 235 S C 1.223 175.733 174.600 -0.149 0.000 1.325 235 S CA -0.701 57.447 58.200 -0.087 0.000 1.002 235 S CB 0.569 63.702 63.200 -0.112 0.000 0.921 235 S HN 0.645 nan 8.310 nan 0.000 0.554 236 L N 1.212 122.319 121.223 -0.194 0.000 1.989 236 L HA -0.033 4.307 4.340 0.000 0.000 0.211 236 L C -0.544 175.917 176.870 -0.681 0.000 1.071 236 L CA 1.436 56.085 54.840 -0.318 0.000 0.749 236 L CB -1.596 40.327 42.059 -0.228 0.000 0.890 236 L HN 0.559 nan 8.230 nan 0.000 0.431 237 P HA -0.219 nan 4.420 nan 0.000 0.215 237 P C 1.352 178.417 177.300 -0.392 0.000 1.153 237 P CA 1.300 63.956 63.100 -0.741 0.000 0.853 237 P CB 0.031 31.419 31.700 -0.520 0.000 0.788 238 Q N 0.327 119.960 119.800 -0.277 0.000 2.079 238 Q HA -0.088 4.253 4.340 0.000 0.000 0.200 238 Q C 2.125 178.012 176.000 -0.188 0.000 0.974 238 Q CA 2.015 57.708 55.803 -0.184 0.000 0.840 238 Q CB -1.362 27.304 28.738 -0.120 0.000 0.898 238 Q HN 0.115 nan 8.270 nan 0.000 0.430 239 A N -0.530 122.185 122.820 -0.174 0.000 1.908 239 A HA -0.150 4.170 4.320 0.000 0.000 0.218 239 A C 2.273 179.673 177.584 -0.306 0.000 1.181 239 A CA 1.756 53.723 52.037 -0.116 0.000 0.627 239 A CB -0.909 18.135 19.000 0.072 0.000 0.818 239 A HN 0.276 nan 8.150 nan 0.000 0.445 240 V N -0.201 119.420 119.914 -0.489 0.000 2.295 240 V HA -0.246 3.875 4.120 0.000 0.000 0.246 240 V C 3.067 178.783 176.094 -0.631 0.000 1.049 240 V CA 1.987 63.785 62.300 -0.836 0.000 1.024 240 V CB -1.317 30.097 31.823 -0.683 0.000 0.648 240 V HN 0.627 nan 8.190 nan 0.000 0.447 241 A N -0.429 122.166 122.820 -0.375 0.000 1.877 241 A HA -0.223 4.097 4.320 0.000 0.000 0.216 241 A C 2.494 179.953 177.584 -0.208 0.000 1.186 241 A CA 2.349 54.241 52.037 -0.242 0.000 0.620 241 A CB -0.815 18.089 19.000 -0.159 0.000 0.822 241 A HN 0.493 nan 8.150 nan 0.000 0.443 242 S N -0.305 115.280 115.700 -0.191 0.000 2.382 242 S HA -0.041 4.430 4.470 0.000 0.000 0.228 242 S C 2.202 176.722 174.600 -0.135 0.000 1.027 242 S CA 1.129 59.252 58.200 -0.129 0.000 0.991 242 S CB -0.404 62.740 63.200 -0.095 0.000 0.823 242 S HN 0.798 nan 8.310 nan 0.000 0.469 243 A N 0.264 122.948 122.820 -0.228 0.000 2.067 243 A HA 0.357 4.677 4.320 0.000 0.000 0.219 243 A C 1.734 179.230 177.584 -0.147 0.000 1.158 243 A CA 1.355 53.276 52.037 -0.193 0.000 0.661 243 A CB -0.690 18.100 19.000 -0.350 0.000 0.801 243 A HN 0.997 nan 8.150 nan 0.000 0.452 244 G N -2.624 106.050 108.800 -0.210 0.000 2.154 244 G HA2 0.095 4.055 3.960 0.000 0.000 0.186 244 G HA3 0.095 4.055 3.960 0.000 0.000 0.186 244 G C 0.558 175.392 174.900 -0.111 0.000 1.000 244 G CA 0.087 45.127 45.100 -0.099 0.000 0.664 244 G HN 1.283 nan 8.290 nan 0.000 0.513 245 G N -0.881 107.730 108.800 -0.315 0.000 2.539 245 G HA2 0.506 4.466 3.960 0.000 0.000 0.258 245 G HA3 0.506 4.466 3.960 0.000 0.000 0.258 245 G C 0.587 175.401 174.900 -0.145 0.000 1.202 245 G CA 0.142 45.124 45.100 -0.197 0.000 0.851 245 G HN 0.210 nan 8.290 nan 0.000 0.556 246 Q N -0.869 118.868 119.800 -0.105 0.000 2.373 246 Q HA 0.288 4.629 4.340 0.000 0.000 0.210 246 Q C 0.139 176.129 176.000 -0.018 0.000 0.913 246 Q CA 0.423 56.160 55.803 -0.111 0.000 0.911 246 Q CB 0.347 28.914 28.738 -0.284 0.000 1.040 246 Q HN 0.346 nan 8.270 nan 0.000 0.521 247 L N -0.500 120.747 121.223 0.039 0.000 2.362 247 L HA 0.493 4.833 4.340 0.000 0.000 0.271 247 L C -1.428 175.586 176.870 0.240 0.000 1.002 247 L CA -0.542 54.371 54.840 0.122 0.000 0.818 247 L CB 1.655 43.772 42.059 0.098 0.000 1.298 247 L HN 0.089 nan 8.230 nan 0.000 0.420 248 W N 3.870 125.203 121.300 0.056 0.000 2.471 248 W HA 0.576 5.236 4.660 0.000 0.000 0.318 248 W C -1.273 175.344 176.519 0.163 0.000 1.034 248 W CA -1.416 55.985 57.345 0.094 0.000 1.224 248 W CB 1.546 31.037 29.460 0.051 0.000 1.335 248 W HN 0.413 nan 8.180 nan 0.000 0.452 249 C N 9.952 129.265 119.300 0.022 0.000 2.621 249 C HA 0.388 4.848 4.460 0.000 0.000 0.272 249 C C -1.991 173.044 174.990 0.074 0.000 1.119 249 C CA -1.212 57.806 59.018 0.001 0.000 1.593 249 C CB -0.347 27.525 27.740 0.220 0.000 1.749 249 C HN 0.356 nan 8.230 nan 0.000 0.420 250 P HA 0.087 nan 4.420 nan 0.000 0.282 250 P C -0.673 176.500 177.300 -0.212 0.000 1.249 250 P CA -0.217 62.776 63.100 -0.178 0.000 0.806 250 P CB 0.805 32.127 31.700 -0.630 0.000 0.984 251 Y N 3.700 123.741 120.300 -0.432 0.000 2.805 251 Y HA -0.093 4.457 4.550 0.000 0.000 0.337 251 Y C 1.502 177.030 175.900 -0.620 0.000 1.252 251 Y CA -0.096 57.355 58.100 -1.081 0.000 1.515 251 Y CB 0.039 38.008 38.460 -0.819 0.000 1.305 251 Y HN 0.415 nan 8.280 nan 0.000 0.600 252 F N 2.998 122.203 119.950 -1.241 0.000 2.216 252 F HA -0.145 4.382 4.527 0.000 0.000 0.300 252 F C 1.232 176.694 175.800 -0.562 0.000 1.085 252 F CA 1.228 58.778 58.000 -0.749 0.000 1.326 252 F CB -0.877 37.748 39.000 -0.626 0.000 1.027 252 F HN 0.435 nan 8.300 nan 0.000 0.497 253 L N 0.650 120.990 121.223 -1.472 0.000 2.456 253 L HA -0.119 4.221 4.340 0.000 0.000 0.224 253 L C 1.031 177.730 176.870 -0.285 0.000 1.148 253 L CA 0.875 55.286 54.840 -0.715 0.000 0.825 253 L CB -0.755 40.945 42.059 -0.599 0.000 0.937 253 L HN 0.179 nan 8.230 nan 0.000 0.450 254 D N -0.924 119.347 120.400 -0.216 0.000 2.349 254 D HA 0.082 4.722 4.640 0.000 0.000 0.214 254 D C 0.499 176.798 176.300 -0.002 0.000 1.063 254 D CA 0.281 54.256 54.000 -0.041 0.000 0.847 254 D CB 0.455 41.292 40.800 0.062 0.000 0.933 254 D HN 0.017 nan 8.370 nan 0.000 0.513 255 V N 1.365 121.232 119.914 -0.079 0.000 2.509 255 V HA 0.424 4.544 4.120 0.000 0.000 0.284 255 V C 0.646 176.738 176.094 -0.003 0.000 1.047 255 V CA -0.299 61.971 62.300 -0.049 0.000 0.952 255 V CB 1.547 33.304 31.823 -0.110 0.000 0.988 255 V HN 0.180 nan 8.190 nan 0.000 0.469 256 T N 2.123 116.700 114.554 0.038 0.000 2.906 256 T HA 0.493 4.844 4.350 0.000 0.000 0.295 256 T C -2.338 172.383 174.700 0.035 0.000 1.075 256 T CA -2.054 60.066 62.100 0.035 0.000 1.005 256 T CB 2.328 71.224 68.868 0.047 0.000 1.136 256 T HN 0.308 nan 8.240 nan 0.000 0.498 257 P HA -0.021 nan 4.420 nan 0.000 0.218 257 P C 1.068 178.387 177.300 0.031 0.000 1.148 257 P CA 1.003 64.118 63.100 0.025 0.000 0.822 257 P CB 0.130 31.845 31.700 0.025 0.000 0.784 258 E N -0.754 119.470 120.200 0.039 0.000 2.106 258 E HA -0.088 4.262 4.350 0.000 0.000 0.192 258 E C 1.984 178.616 176.600 0.053 0.000 0.984 258 E CA 0.835 57.259 56.400 0.040 0.000 0.806 258 E CB -1.034 28.688 29.700 0.036 0.000 0.750 258 E HN 0.205 nan 8.360 nan 0.000 0.458 259 L N -0.151 121.125 121.223 0.089 0.000 2.093 259 L HA -0.143 4.198 4.340 0.000 0.000 0.208 259 L C 2.164 179.144 176.870 0.183 0.000 1.085 259 L CA 0.573 55.507 54.840 0.158 0.000 0.755 259 L CB -0.253 41.980 42.059 0.290 0.000 0.904 259 L HN 0.079 nan 8.230 nan 0.000 0.435 260 V N 0.044 120.013 119.914 0.092 0.000 2.295 260 V HA -0.320 3.800 4.120 0.000 0.000 0.246 260 V C 2.749 178.707 176.094 -0.226 0.000 1.049 260 V CA 1.880 64.131 62.300 -0.082 0.000 1.024 260 V CB -0.942 30.799 31.823 -0.136 0.000 0.648 260 V HN 0.496 nan 8.190 nan 0.000 0.447 261 A N -0.437 122.344 122.820 -0.065 0.000 1.908 261 A HA -0.296 4.024 4.320 0.000 0.000 0.218 261 A C 2.299 179.900 177.584 0.029 0.000 1.181 261 A CA 2.098 54.144 52.037 0.014 0.000 0.627 261 A CB -0.557 18.473 19.000 0.049 0.000 0.818 261 A HN 0.647 nan 8.150 nan 0.000 0.445 262 E N -0.140 120.071 120.200 0.017 0.000 2.085 262 E HA -0.151 4.199 4.350 0.000 0.000 0.194 262 E C 2.142 178.745 176.600 0.006 0.000 0.994 262 E CA 1.130 57.536 56.400 0.009 0.000 0.801 262 E CB -0.276 29.418 29.700 -0.011 0.000 0.743 262 E HN 0.537 nan 8.360 nan 0.000 0.453 263 A N 0.397 123.223 122.820 0.010 0.000 1.902 263 A HA -0.212 4.108 4.320 0.000 0.000 0.217 263 A C 1.811 179.459 177.584 0.107 0.000 1.181 263 A CA 1.806 53.870 52.037 0.046 0.000 0.623 263 A CB -0.994 18.128 19.000 0.204 0.000 0.818 263 A HN 0.458 nan 8.150 nan 0.000 0.443 264 H N -0.793 118.322 119.070 0.075 0.000 2.387 264 H HA -0.110 4.446 4.556 0.000 0.000 0.299 264 H C 1.432 176.775 175.328 0.025 0.000 1.090 264 H CA 0.788 56.862 56.048 0.044 0.000 1.332 264 H CB 0.070 29.855 29.762 0.037 0.000 1.386 264 H HN 0.408 nan 8.280 nan 0.000 0.516 265 D N 0.599 121.087 120.400 0.146 0.000 2.178 265 D HA -0.100 4.540 4.640 0.000 0.000 0.201 265 D C 1.684 178.012 176.300 0.047 0.000 0.980 265 D CA 0.788 54.834 54.000 0.075 0.000 0.842 265 D CB -0.029 40.801 40.800 0.049 0.000 0.948 265 D HN 0.375 nan 8.370 nan 0.000 0.472 266 L N -0.752 120.495 121.223 0.040 0.000 2.591 266 L HA 0.189 4.529 4.340 0.000 0.000 0.228 266 L C 1.438 178.323 176.870 0.024 0.000 1.133 266 L CA 0.308 55.155 54.840 0.011 0.000 0.880 266 L CB -0.049 41.993 42.059 -0.028 0.000 1.033 266 L HN 0.090 nan 8.230 nan 0.000 0.450 267 G N 0.308 109.141 108.800 0.056 0.000 2.143 267 G HA2 -0.259 3.701 3.960 0.000 0.000 0.249 267 G HA3 -0.259 3.701 3.960 0.000 0.000 0.249 267 G C 0.161 175.104 174.900 0.072 0.000 0.981 267 G CA -0.164 44.970 45.100 0.056 0.000 0.665 267 G HN 0.225 nan 8.290 nan 0.000 0.528 268 L N 0.004 121.291 121.223 0.106 0.000 2.421 268 L HA 0.635 4.975 4.340 0.000 0.000 0.263 268 L C 1.007 177.998 176.870 0.202 0.000 1.122 268 L CA -0.964 53.950 54.840 0.124 0.000 0.804 268 L CB 1.124 43.260 42.059 0.129 0.000 1.150 268 L HN 0.039 nan 8.230 nan 0.000 0.457 269 I N 1.492 122.153 120.570 0.152 0.000 2.392 269 I HA 0.284 4.454 4.170 0.000 0.000 0.295 269 I C -0.593 175.624 176.117 0.167 0.000 0.985 269 I CA -0.630 60.760 61.300 0.151 0.000 1.221 269 I CB 1.924 39.958 38.000 0.058 0.000 1.366 269 I HN 0.175 nan 8.210 nan 0.000 0.467 270 V N 7.520 127.533 119.914 0.164 0.000 2.357 270 V HA 0.424 4.544 4.120 0.000 0.000 0.284 270 V C -0.146 175.956 176.094 0.013 0.000 1.018 270 V CA -0.531 61.804 62.300 0.058 0.000 0.841 270 V CB 1.369 33.181 31.823 -0.018 0.000 0.991 270 V HN 0.449 nan 8.190 nan 0.000 0.437 271 L N 4.042 125.264 121.223 -0.002 0.000 2.333 271 L HA 0.638 4.979 4.340 0.000 0.000 0.280 271 L C 0.160 177.059 176.870 0.048 0.000 1.004 271 L CA -0.159 54.696 54.840 0.024 0.000 0.820 271 L CB 2.012 44.097 42.059 0.042 0.000 1.247 271 L HN 0.602 nan 8.230 nan 0.000 0.416 272 T N 2.988 117.561 114.554 0.031 0.000 2.945 272 T HA 0.716 5.067 4.350 0.000 0.000 0.286 272 T C -1.321 173.461 174.700 0.137 0.000 1.025 272 T CA -0.371 61.738 62.100 0.016 0.000 1.039 272 T CB 1.098 69.893 68.868 -0.121 0.000 1.068 272 T HN 0.644 nan 8.240 nan 0.000 0.497 273 W N 0.929 122.234 121.300 0.009 0.000 3.074 273 W HA 0.510 5.171 4.660 0.000 0.000 0.332 273 W C -1.870 174.753 176.519 0.173 0.000 1.253 273 W CA -0.911 56.449 57.345 0.025 0.000 1.180 273 W CB 0.463 29.949 29.460 0.044 0.000 1.445 273 W HN 0.472 nan 8.180 nan 0.000 0.573 274 T N 2.354 117.064 114.554 0.259 0.000 2.770 274 T HA 0.419 4.769 4.350 0.000 0.000 0.297 274 T C -0.468 174.181 174.700 -0.086 0.000 0.997 274 T CA -0.288 61.894 62.100 0.135 0.000 0.949 274 T CB 1.219 70.100 68.868 0.022 0.000 0.941 274 T HN 0.292 nan 8.240 nan 0.000 0.457 275 V N 5.022 124.796 119.914 -0.234 0.000 2.328 275 V HA 0.398 4.518 4.120 0.000 0.000 0.278 275 V C 0.392 176.342 176.094 -0.241 0.000 1.021 275 V CA -0.696 61.289 62.300 -0.524 0.000 0.838 275 V CB 1.141 32.632 31.823 -0.553 0.000 0.999 275 V HN 0.760 nan 8.190 nan 0.000 0.447 276 N N 1.553 120.125 118.700 -0.213 0.000 2.474 276 N HA 0.085 4.825 4.740 0.000 0.000 0.224 276 N C 0.487 175.905 175.510 -0.154 0.000 1.092 276 N CA 0.005 53.038 53.050 -0.028 0.000 0.844 276 N CB 0.534 39.126 38.487 0.175 0.000 1.381 276 N HN 0.542 nan 8.380 nan 0.000 0.458 277 E N 1.696 121.785 120.200 -0.185 0.000 2.338 277 E HA 0.140 4.490 4.350 0.000 0.000 0.272 277 E C -1.540 174.966 176.600 -0.156 0.000 1.029 277 E CA -1.663 54.639 56.400 -0.163 0.000 0.872 277 E CB 0.863 30.495 29.700 -0.113 0.000 1.015 277 E HN 0.036 nan 8.360 nan 0.000 0.417 278 P HA -0.216 nan 4.420 nan 0.000 0.216 278 P C 1.303 178.550 177.300 -0.088 0.000 1.153 278 P CA 1.684 64.722 63.100 -0.103 0.000 0.858 278 P CB 0.211 31.861 31.700 -0.084 0.000 0.789 279 E N -0.974 119.180 120.200 -0.077 0.000 2.150 279 E HA -0.182 4.168 4.350 0.000 0.000 0.193 279 E C 1.478 178.036 176.600 -0.069 0.000 0.985 279 E CA 1.443 57.808 56.400 -0.057 0.000 0.814 279 E CB -1.831 27.846 29.700 -0.037 0.000 0.752 279 E HN 0.334 nan 8.360 nan 0.000 0.466 280 D N 0.574 120.906 120.400 -0.113 0.000 2.123 280 D HA 0.084 4.724 4.640 0.000 0.000 0.200 280 D C 2.139 178.309 176.300 -0.217 0.000 0.976 280 D CA 1.287 55.181 54.000 -0.178 0.000 0.831 280 D CB -0.302 40.277 40.800 -0.369 0.000 0.974 280 D HN 0.409 nan 8.370 nan 0.000 0.469 281 I N 0.872 121.320 120.570 -0.203 0.000 2.179 281 I HA -0.251 3.919 4.170 0.000 0.000 0.242 281 I C 2.607 178.669 176.117 -0.092 0.000 1.088 281 I CA 1.063 62.269 61.300 -0.157 0.000 1.357 281 I CB -0.134 37.792 38.000 -0.124 0.000 1.051 281 I HN -0.101 nan 8.210 nan 0.000 0.409 282 R N 0.200 120.659 120.500 -0.069 0.000 2.083 282 R HA -0.124 4.216 4.340 0.000 0.000 0.237 282 R C 1.702 177.984 176.300 -0.031 0.000 1.137 282 R CA 0.810 56.888 56.100 -0.037 0.000 0.951 282 R CB -0.327 29.956 30.300 -0.028 0.000 0.851 282 R HN 0.307 nan 8.270 nan 0.000 0.434 286 T N -0.658 113.902 114.554 0.010 0.000 3.085 286 T HA -0.012 4.339 4.350 0.000 0.000 0.263 286 T C 1.651 176.363 174.700 0.021 0.000 1.127 286 T CA 2.230 64.340 62.100 0.017 0.000 1.103 286 T CB -0.830 68.045 68.868 0.011 0.000 0.921 286 T HN 0.838 nan 8.240 nan 0.000 0.510 287 T N -2.251 112.312 114.554 0.016 0.000 3.067 287 T HA 0.397 4.747 4.350 0.000 0.000 0.261 287 T C 1.965 176.685 174.700 0.033 0.000 1.110 287 T CA 0.731 62.840 62.100 0.016 0.000 1.113 287 T CB -0.529 68.338 68.868 -0.001 0.000 0.917 287 T HN 0.957 nan 8.240 nan 0.000 0.499 288 G N 1.142 109.973 108.800 0.052 0.000 2.176 288 G HA2 -0.223 3.737 3.960 0.000 0.000 0.232 288 G HA3 -0.223 3.737 3.960 0.000 0.000 0.232 288 G C 0.203 175.188 174.900 0.141 0.000 0.986 288 G CA -0.024 45.139 45.100 0.106 0.000 0.643 288 G HN 1.461 nan 8.290 nan 0.000 0.522 289 V N -1.127 118.823 119.914 0.060 0.000 2.928 289 V HA 0.376 4.496 4.120 0.000 0.000 0.307 289 V C 1.282 177.430 176.094 0.090 0.000 1.105 289 V CA 1.266 63.596 62.300 0.049 0.000 1.223 289 V CB 0.581 32.396 31.823 -0.013 0.000 0.930 289 V HN 0.200 nan 8.190 nan 0.000 0.499 290 D N 2.680 123.146 120.400 0.109 0.000 2.178 290 D HA 0.317 4.957 4.640 0.000 0.000 0.202 290 D C 0.864 177.186 176.300 0.037 0.000 0.974 290 D CA 1.915 55.953 54.000 0.063 0.000 0.841 290 D CB 0.009 40.840 40.800 0.052 0.000 0.953 290 D HN 1.084 nan 8.370 nan 0.000 0.478 291 G N -0.863 107.956 108.800 0.032 0.000 2.646 291 G HA2 0.580 4.540 3.960 0.000 0.000 0.291 291 G HA3 0.580 4.540 3.960 0.000 0.000 0.291 291 G C -1.706 173.204 174.900 0.016 0.000 1.445 291 G CA -0.794 44.322 45.100 0.027 0.000 0.814 291 G HN 0.012 nan 8.290 nan 0.000 0.495 292 I N 0.833 121.409 120.570 0.010 0.000 2.436 292 I HA 0.349 4.519 4.170 0.000 0.000 0.289 292 I C -0.286 175.838 176.117 0.011 0.000 1.010 292 I CA -1.052 60.245 61.300 -0.005 0.000 1.098 292 I CB 2.230 40.206 38.000 -0.039 0.000 1.266 292 I HN 0.143 nan 8.210 nan 0.000 0.434 293 V N 4.924 124.868 119.914 0.050 0.000 2.432 293 V HA 0.457 4.577 4.120 0.000 0.000 0.275 293 V C 0.192 176.310 176.094 0.041 0.000 1.043 293 V CA -0.050 62.297 62.300 0.078 0.000 0.925 293 V CB 1.316 33.233 31.823 0.156 0.000 0.985 293 V HN 0.806 nan 8.190 nan 0.000 0.466 294 T N 1.875 116.461 114.554 0.054 0.000 2.956 294 T HA 0.271 4.621 4.350 0.000 0.000 0.312 294 T C 0.253 175.004 174.700 0.085 0.000 1.151 294 T CA -0.585 61.546 62.100 0.052 0.000 1.024 294 T CB 1.733 70.621 68.868 0.033 0.000 1.140 294 T HN 0.695 nan 8.240 nan 0.000 0.473 295 D N 2.021 122.467 120.400 0.077 0.000 2.348 295 D HA 0.038 4.678 4.640 0.000 0.000 0.216 295 D C -0.327 175.704 176.300 -0.448 0.000 0.970 295 D CA 1.153 55.068 54.000 -0.142 0.000 0.889 295 D CB 0.210 40.897 40.800 -0.189 0.000 0.912 295 D HN 0.570 nan 8.370 nan 0.000 0.524 296 Y N -0.638 119.686 120.300 0.041 0.000 2.662 296 Y HA 0.243 4.793 4.550 0.000 0.000 0.358 296 Y C -1.797 174.094 175.900 -0.014 0.000 1.041 296 Y CA -1.874 56.242 58.100 0.027 0.000 1.184 296 Y CB 1.695 40.166 38.460 0.017 0.000 1.114 296 Y HN -0.144 nan 8.280 nan 0.000 0.650 297 P HA -0.133 nan 4.420 nan 0.000 0.217 297 P C 1.782 179.019 177.300 -0.105 0.000 1.150 297 P CA 1.757 64.823 63.100 -0.056 0.000 0.832 297 P CB 0.391 32.034 31.700 -0.095 0.000 0.787 298 G N 0.117 108.913 108.800 -0.007 0.000 2.418 298 G HA2 -0.266 3.694 3.960 0.000 0.000 0.217 298 G HA3 -0.266 3.694 3.960 0.000 0.000 0.217 298 G C 1.787 176.675 174.900 -0.020 0.000 1.158 298 G CA 0.622 45.711 45.100 -0.019 0.000 0.771 298 G HN 0.210 nan 8.290 nan 0.000 0.545 299 R N -0.143 120.379 120.500 0.037 0.000 2.091 299 R HA -0.099 4.241 4.340 0.000 0.000 0.238 299 R C 2.590 178.870 176.300 -0.034 0.000 1.136 299 R CA 2.025 58.129 56.100 0.007 0.000 0.959 299 R CB -0.589 29.721 30.300 0.016 0.000 0.856 299 R HN 0.333 nan 8.270 nan 0.000 0.437 300 T N 0.936 115.458 114.554 -0.052 0.000 2.708 300 T HA -0.153 4.197 4.350 0.000 0.000 0.266 300 T C 1.778 176.392 174.700 -0.143 0.000 1.037 300 T CA 1.501 63.546 62.100 -0.091 0.000 1.146 300 T CB -0.198 68.610 68.868 -0.100 0.000 0.865 300 T HN 0.407 nan 8.240 nan 0.000 0.435 301 Q N 0.391 120.008 119.800 -0.305 0.000 2.096 301 Q HA -0.148 4.192 4.340 0.000 0.000 0.208 301 Q C 2.716 178.694 176.000 -0.037 0.000 0.993 301 Q CA 1.304 56.811 55.803 -0.493 0.000 0.862 301 Q CB -0.127 28.171 28.738 -0.734 0.000 0.915 301 Q HN 0.254 nan 8.270 nan 0.000 0.416 302 R N 0.259 120.750 120.500 -0.014 0.000 2.075 302 R HA -0.053 4.287 4.340 0.000 0.000 0.232 302 R C 2.225 178.561 176.300 0.059 0.000 1.126 302 R CA 1.033 57.166 56.100 0.054 0.000 0.963 302 R CB -0.532 29.786 30.300 0.030 0.000 0.858 302 R HN 0.368 nan 8.270 nan 0.000 0.435 303 I N 0.953 121.538 120.570 0.025 0.000 2.179 303 I HA -0.290 3.880 4.170 0.000 0.000 0.242 303 I C 2.342 178.493 176.117 0.057 0.000 1.088 303 I CA 1.174 62.488 61.300 0.023 0.000 1.357 303 I CB -0.306 37.689 38.000 -0.009 0.000 1.051 303 I HN 0.069 nan 8.210 nan 0.000 0.409 304 L N 0.150 121.427 121.223 0.091 0.000 2.012 304 L HA -0.248 4.092 4.340 0.000 0.000 0.210 304 L C 2.564 179.535 176.870 0.168 0.000 1.073 304 L CA 1.197 56.127 54.840 0.150 0.000 0.748 304 L CB -0.552 41.662 42.059 0.258 0.000 0.891 304 L HN 0.244 nan 8.230 nan 0.000 0.431 305 I N -0.081 120.621 120.570 0.221 0.000 2.226 305 I HA -0.225 3.946 4.170 0.000 0.000 0.245 305 I C 1.303 177.471 176.117 0.086 0.000 1.100 305 I CA 0.966 62.361 61.300 0.158 0.000 1.374 305 I CB -0.958 37.154 38.000 0.187 0.000 1.057 305 I HN 0.330 nan 8.210 nan 0.000 0.413 309 L N 1.433 122.682 121.223 0.044 0.000 2.313 309 L HA 0.868 5.208 4.340 0.000 0.000 0.268 309 L C 0.524 177.423 176.870 0.048 0.000 1.010 309 L CA -0.942 53.929 54.840 0.052 0.000 0.814 309 L CB 2.132 44.244 42.059 0.087 0.000 1.304 309 L HN 0.253 nan 8.230 nan 0.000 0.441 310 S N -1.303 114.402 115.700 0.008 0.000 2.704 310 S HA 0.503 4.973 4.470 0.000 0.000 0.296 310 S C -0.652 173.972 174.600 0.040 0.000 1.138 310 S CA -0.765 57.351 58.200 -0.141 0.000 0.875 310 S CB 1.529 64.523 63.200 -0.343 0.000 1.151 310 S HN 0.796 nan 8.310 nan 0.000 0.500 311 W N -0.136 121.168 121.300 0.008 0.000 2.714 311 W HA 0.377 5.037 4.660 0.000 0.000 0.353 311 W C 0.381 176.903 176.519 0.006 0.000 0.999 311 W CA 0.143 57.494 57.345 0.009 0.000 1.629 311 W CB -0.817 28.646 29.460 0.005 0.000 1.106 311 W HN 0.795 nan 8.180 nan 0.000 0.545 312 T N 0.000 114.394 114.554 -0.266 0.000 3.816 312 T HA 0.000 4.350 4.350 0.000 0.000 0.228 312 T CA 0.000 62.019 62.100 -0.135 0.000 1.349 312 T CB 0.000 68.725 68.868 -0.238 0.000 0.612 312 T HN 0.000 nan 8.240 nan 0.000 0.658