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 2hrp_1_L DATA FIRST_RESID 1 DATA SEQUENCE DTVLTQSPAS LAVSLGQRAT IScRASYYGK SFMNWFQQKP GQPPKLLIYA DATA SEQUENCE ASNQGSGVPA RFSGSGSGTD FSLHIHPMEE DDSAMYFcQQ SKEVPWTFGG DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN R 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.281 176.300 -0.031 0.000 2.045 1 D CA 0.000 53.977 54.000 -0.038 0.000 0.868 1 D CB 0.000 40.785 40.800 -0.025 0.000 0.688 2 T N -1.106 113.420 114.554 -0.046 0.000 2.729 2 T HA 0.497 4.845 4.350 -0.002 0.000 0.296 2 T C -0.003 174.689 174.700 -0.013 0.000 0.928 2 T CA -0.405 61.677 62.100 -0.029 0.000 1.045 2 T CB 0.151 68.995 68.868 -0.041 0.000 0.902 2 T HN 0.170 nan 8.240 nan 0.000 0.500 3 V N 6.198 126.117 119.914 0.008 0.000 2.546 3 V HA 0.389 4.507 4.120 -0.002 0.000 0.284 3 V C 0.387 176.503 176.094 0.036 0.000 1.050 3 V CA -0.776 61.540 62.300 0.026 0.000 0.981 3 V CB 1.056 32.898 31.823 0.032 0.000 0.990 3 V HN 0.818 nan 8.190 nan 0.000 0.474 4 L N 4.116 125.367 121.223 0.047 0.000 2.298 4 L HA 0.473 4.812 4.340 -0.002 0.000 0.284 4 L C -0.017 176.902 176.870 0.082 0.000 1.013 4 L CA -0.257 54.617 54.840 0.057 0.000 0.824 4 L CB 1.666 43.745 42.059 0.034 0.000 1.221 4 L HN 0.584 nan 8.230 nan 0.000 0.418 5 T N 2.660 117.267 114.554 0.088 0.000 2.781 5 T HA 0.214 4.563 4.350 -0.002 0.000 0.305 5 T C -0.205 174.565 174.700 0.117 0.000 1.001 5 T CA -0.267 61.890 62.100 0.095 0.000 0.950 5 T CB 1.064 69.980 68.868 0.080 0.000 0.955 5 T HN 0.481 nan 8.240 nan 0.000 0.471 6 Q N 3.063 122.941 119.800 0.129 0.000 2.314 6 Q HA 0.529 4.868 4.340 -0.002 0.000 0.259 6 Q C -0.550 175.533 176.000 0.138 0.000 0.951 6 Q CA -0.577 55.322 55.803 0.161 0.000 0.909 6 Q CB 0.634 29.483 28.738 0.184 0.000 1.236 6 Q HN 0.751 nan 8.270 nan 0.000 0.444 7 S N 3.983 119.769 115.700 0.143 0.000 2.570 7 S HA 0.762 5.231 4.470 -0.002 0.000 0.286 7 S C -2.761 171.896 174.600 0.095 0.000 1.099 7 S CA -1.441 56.821 58.200 0.103 0.000 0.913 7 S CB 2.061 65.311 63.200 0.083 0.000 1.085 7 S HN 0.511 nan 8.310 nan 0.000 0.480 8 P HA 0.365 nan 4.420 nan 0.000 0.278 8 P C 0.620 177.955 177.300 0.058 0.000 1.266 8 P CA -0.541 62.593 63.100 0.056 0.000 0.807 8 P CB 0.945 32.670 31.700 0.041 0.000 1.094 9 A N 0.998 123.846 122.820 0.048 0.000 2.019 9 A HA 0.020 4.339 4.320 -0.002 0.000 0.219 9 A C 1.008 178.613 177.584 0.035 0.000 1.164 9 A CA 1.754 53.816 52.037 0.041 0.000 0.644 9 A CB -0.860 18.159 19.000 0.033 0.000 0.805 9 A HN 0.769 nan 8.150 nan 0.000 0.449 10 S N -2.012 113.711 115.700 0.037 0.000 2.567 10 S HA 0.643 5.112 4.470 -0.002 0.000 0.270 10 S C -0.944 173.684 174.600 0.046 0.000 1.152 10 S CA -0.239 57.988 58.200 0.044 0.000 0.835 10 S CB 0.773 63.994 63.200 0.035 0.000 1.115 10 S HN 1.331 nan 8.310 nan 0.000 0.459 11 L N -1.620 119.639 121.223 0.061 0.000 2.671 11 L HA 1.029 5.368 4.340 -0.002 0.000 0.259 11 L C -1.470 175.450 176.870 0.084 0.000 1.021 11 L CA -1.263 53.611 54.840 0.058 0.000 0.871 11 L CB 1.290 43.371 42.059 0.037 0.000 1.472 11 L HN 1.245 nan 8.230 nan 0.000 0.410 12 A N 1.593 124.466 122.820 0.087 0.000 2.353 12 A HA 0.820 5.139 4.320 -0.002 0.000 0.299 12 A C -1.167 176.464 177.584 0.078 0.000 1.089 12 A CA -0.529 51.579 52.037 0.118 0.000 0.736 12 A CB 1.718 20.828 19.000 0.183 0.000 1.195 12 A HN 0.557 nan 8.150 nan 0.000 0.447 13 V N 1.765 121.711 119.914 0.054 0.000 2.656 13 V HA 0.478 4.597 4.120 -0.002 0.000 0.307 13 V C 0.451 176.550 176.094 0.008 0.000 1.051 13 V CA -0.644 61.671 62.300 0.024 0.000 0.893 13 V CB 2.148 33.972 31.823 0.002 0.000 0.999 13 V HN 0.911 nan 8.190 nan 0.000 0.426 14 S N 4.006 119.707 115.700 0.002 0.000 2.576 14 S HA 0.482 4.951 4.470 -0.002 0.000 0.276 14 S C 0.029 174.610 174.600 -0.032 0.000 1.339 14 S CA -0.506 57.683 58.200 -0.018 0.000 1.039 14 S CB 0.464 63.659 63.200 -0.009 0.000 0.902 14 S HN 0.499 nan 8.310 nan 0.000 0.516 15 L N 2.097 123.292 121.223 -0.047 0.000 2.514 15 L HA 0.233 4.572 4.340 -0.002 0.000 0.280 15 L C 1.627 178.459 176.870 -0.063 0.000 1.223 15 L CA 0.687 55.492 54.840 -0.059 0.000 0.864 15 L CB -0.400 41.623 42.059 -0.059 0.000 1.118 15 L HN 1.071 nan 8.230 nan 0.000 0.494 16 G N 1.090 109.832 108.800 -0.097 0.000 2.241 16 G HA2 -0.196 3.763 3.960 -0.002 0.000 0.244 16 G HA3 -0.196 3.763 3.960 -0.002 0.000 0.244 16 G C 0.318 175.162 174.900 -0.093 0.000 0.998 16 G CA -0.361 44.667 45.100 -0.119 0.000 0.621 16 G HN 0.514 nan 8.290 nan 0.000 0.519 17 Q N 0.034 119.818 119.800 -0.026 0.000 2.185 17 Q HA 0.602 4.941 4.340 -0.002 0.000 0.225 17 Q C 0.507 176.590 176.000 0.138 0.000 0.983 17 Q CA -0.655 55.194 55.803 0.077 0.000 0.950 17 Q CB 0.915 29.675 28.738 0.036 0.000 1.176 17 Q HN 0.586 nan 8.270 nan 0.000 0.510 18 R N -0.285 120.328 120.500 0.187 0.000 2.428 18 R HA 0.647 4.986 4.340 -0.002 0.000 0.294 18 R C -1.293 175.013 176.300 0.010 0.000 1.000 18 R CA -0.250 55.917 56.100 0.111 0.000 0.960 18 R CB 0.829 31.126 30.300 -0.006 0.000 1.076 18 R HN 0.612 nan 8.270 nan 0.000 0.475 19 A N 3.122 125.919 122.820 -0.038 0.000 2.319 19 A HA 0.451 4.770 4.320 -0.002 0.000 0.310 19 A C -1.017 176.510 177.584 -0.095 0.000 1.152 19 A CA -0.574 51.419 52.037 -0.075 0.000 0.783 19 A CB 1.749 20.674 19.000 -0.125 0.000 1.184 19 A HN 0.711 nan 8.150 nan 0.000 0.474 20 T N 3.043 117.562 114.554 -0.058 0.000 2.807 20 T HA 0.613 4.962 4.350 -0.002 0.000 0.279 20 T C -0.409 174.218 174.700 -0.122 0.000 0.993 20 T CA -0.026 62.028 62.100 -0.077 0.000 0.970 20 T CB 0.693 69.619 68.868 0.096 0.000 0.950 20 T HN 0.476 nan 8.240 nan 0.000 0.441 21 I N 2.157 122.589 120.570 -0.231 0.000 2.509 21 I HA 0.441 4.610 4.170 -0.002 0.000 0.293 21 I C 0.073 176.173 176.117 -0.028 0.000 1.020 21 I CA -0.630 60.604 61.300 -0.110 0.000 1.088 21 I CB 2.112 40.031 38.000 -0.134 0.000 1.267 21 I HN 0.526 nan 8.210 nan 0.000 0.430 22 S N 3.777 119.565 115.700 0.146 0.000 2.621 22 S HA 0.588 5.057 4.470 -0.002 0.000 0.302 22 S C -1.079 173.745 174.600 0.373 0.000 1.093 22 S CA -0.610 57.736 58.200 0.243 0.000 1.017 22 S CB 2.094 65.380 63.200 0.144 0.000 1.077 22 S HN 0.721 nan 8.310 nan 0.000 0.517 23 c N 2.496 121.334 118.600 0.396 0.000 2.607 23 c HA 0.715 5.284 4.570 -0.002 0.000 0.350 23 c C -0.882 173.367 174.090 0.265 0.000 1.101 23 c CA -0.559 55.944 56.329 0.290 0.000 1.282 23 c CB 0.711 43.325 42.510 0.173 0.000 1.825 23 c HN 0.985 nan 8.230 nan 0.000 0.460 24 R N 4.043 124.653 120.500 0.182 0.000 2.393 24 R HA 0.801 5.140 4.340 -0.002 0.000 0.310 24 R C -0.347 176.036 176.300 0.138 0.000 0.968 24 R CA 0.092 56.286 56.100 0.157 0.000 0.867 24 R CB 1.335 31.699 30.300 0.107 0.000 1.124 24 R HN 0.946 nan 8.270 nan 0.000 0.450 25 A N 2.454 125.369 122.820 0.159 0.000 2.312 25 A HA 0.348 4.667 4.320 -0.002 0.000 0.326 25 A C 0.672 178.305 177.584 0.081 0.000 1.172 25 A CA -0.163 51.943 52.037 0.114 0.000 0.821 25 A CB 0.974 20.062 19.000 0.146 0.000 1.166 25 A HN 0.986 nan 8.150 nan 0.000 0.493 26 S N 0.420 116.152 115.700 0.053 0.000 2.547 26 S HA 0.042 4.511 4.470 -0.002 0.000 0.235 26 S C -0.109 174.511 174.600 0.034 0.000 0.980 26 S CA 1.129 59.352 58.200 0.038 0.000 0.941 26 S CB -0.410 62.806 63.200 0.026 0.000 0.763 26 S HN 1.279 nan 8.310 nan 0.000 0.532 27 Y N -0.801 119.618 120.300 0.198 0.000 2.243 27 Y HA 0.303 4.852 4.550 -0.002 0.000 0.315 27 Y C -1.360 174.749 175.900 0.348 0.000 1.286 27 Y CA -1.473 56.710 58.100 0.139 0.000 1.230 27 Y CB -0.346 38.007 38.460 -0.178 0.000 1.295 27 Y HN 0.136 nan 8.280 nan 0.000 0.401 28 Y N 4.268 124.334 120.300 -0.391 0.000 3.125 28 Y HA -0.147 4.402 4.550 -0.002 0.000 0.200 28 Y C 1.435 177.315 175.900 -0.033 0.000 1.373 28 Y CA 1.952 59.885 58.100 -0.278 0.000 1.180 28 Y CB -1.138 37.075 38.460 -0.413 0.000 1.381 28 Y HN 1.375 nan 8.280 nan 0.000 0.501 29 G N -0.613 108.214 108.800 0.046 0.000 2.168 29 G HA2 -0.346 3.612 3.960 -0.002 0.000 0.263 29 G HA3 -0.346 3.612 3.960 -0.002 0.000 0.263 29 G C 0.362 175.351 174.900 0.148 0.000 0.977 29 G CA 0.703 45.854 45.100 0.085 0.000 0.659 29 G HN 0.504 nan 8.290 nan 0.000 0.533 30 K N -0.344 120.202 120.400 0.242 0.000 2.295 30 K HA 0.693 5.012 4.320 -0.002 0.000 0.239 30 K C -0.598 176.201 176.600 0.331 0.000 0.991 30 K CA -0.611 55.821 56.287 0.242 0.000 0.845 30 K CB 1.797 34.434 32.500 0.229 0.000 1.197 30 K HN 0.045 nan 8.250 nan 0.000 0.441 31 S N 1.416 117.256 115.700 0.234 0.000 2.566 31 S HA 0.342 4.811 4.470 -0.002 0.000 0.324 31 S C -0.848 173.822 174.600 0.116 0.000 1.081 31 S CA -0.671 57.708 58.200 0.298 0.000 1.105 31 S CB 0.078 63.516 63.200 0.396 0.000 0.981 31 S HN 0.348 nan 8.310 nan 0.000 0.464 32 F N 3.149 123.111 119.950 0.020 0.000 2.662 32 F HA 0.318 4.844 4.527 -0.002 0.000 0.365 32 F C 0.242 175.928 175.800 -0.190 0.000 1.222 32 F CA -0.348 57.627 58.000 -0.042 0.000 1.315 32 F CB -0.454 38.524 39.000 -0.035 0.000 1.711 32 F HN 0.357 nan 8.300 nan 0.000 0.651 33 M N 2.626 122.083 119.600 -0.238 0.000 2.197 33 M HA 0.428 4.907 4.480 -0.002 0.000 0.301 33 M C -1.286 174.835 176.300 -0.298 0.000 0.987 33 M CA -0.507 54.511 55.300 -0.471 0.000 0.921 33 M CB 0.876 32.805 32.600 -1.118 0.000 1.569 33 M HN 0.069 nan 8.290 nan 0.000 0.431 34 N N 3.467 121.984 118.700 -0.305 0.000 2.312 34 N HA 0.586 5.325 4.740 -0.002 0.000 0.296 34 N C -1.880 173.423 175.510 -0.344 0.000 1.193 34 N CA -0.272 52.660 53.050 -0.197 0.000 0.773 34 N CB 1.599 40.050 38.487 -0.060 0.000 1.435 34 N HN 0.669 nan 8.380 nan 0.000 0.484 35 W N 0.531 121.713 121.300 -0.197 0.000 2.883 35 W HA 0.548 5.207 4.660 -0.002 0.000 0.335 35 W C -0.995 175.354 176.519 -0.283 0.000 1.083 35 W CA -0.527 56.793 57.345 -0.041 0.000 1.233 35 W CB 1.074 30.560 29.460 0.044 0.000 1.412 35 W HN 0.294 nan 8.180 nan 0.000 0.490 36 F N 1.466 121.711 119.950 0.492 0.000 2.561 36 F HA 0.449 4.975 4.527 -0.002 0.000 0.321 36 F C 0.098 176.083 175.800 0.308 0.000 1.065 36 F CA -1.263 56.943 58.000 0.343 0.000 0.934 36 F CB 2.040 41.220 39.000 0.300 0.000 1.215 36 F HN 0.175 nan 8.300 nan 0.000 0.471 37 Q N 2.546 122.499 119.800 0.256 0.000 2.322 37 Q HA 0.356 4.695 4.340 -0.002 0.000 0.265 37 Q C -1.408 174.572 176.000 -0.034 0.000 0.985 37 Q CA -0.692 55.045 55.803 -0.111 0.000 0.849 37 Q CB 1.797 30.447 28.738 -0.147 0.000 1.274 37 Q HN 0.770 nan 8.270 nan 0.000 0.449 38 Q N 3.813 123.548 119.800 -0.108 0.000 2.320 38 Q HA 0.325 4.664 4.340 -0.002 0.000 0.268 38 Q C -1.480 174.485 176.000 -0.058 0.000 1.023 38 Q CA -0.630 55.174 55.803 0.001 0.000 0.744 38 Q CB 1.371 30.200 28.738 0.151 0.000 1.246 38 Q HN 0.439 nan 8.270 nan 0.000 0.462 39 K N 4.096 124.471 120.400 -0.041 0.000 2.185 39 K HA 0.348 4.667 4.320 -0.002 0.000 0.271 39 K C -2.361 174.237 176.600 -0.005 0.000 1.013 39 K CA -1.703 54.567 56.287 -0.029 0.000 0.943 39 K CB 0.756 33.246 32.500 -0.017 0.000 0.998 39 K HN 0.408 nan 8.250 nan 0.000 0.468 40 P HA -0.028 nan 4.420 nan 0.000 0.262 40 P C 0.227 177.533 177.300 0.009 0.000 1.182 40 P CA 0.701 63.811 63.100 0.015 0.000 0.761 40 P CB 0.514 32.227 31.700 0.022 0.000 0.795 41 G N 1.824 110.630 108.800 0.010 0.000 2.155 41 G HA2 -0.230 3.729 3.960 -0.002 0.000 0.257 41 G HA3 -0.230 3.729 3.960 -0.002 0.000 0.257 41 G C 0.034 174.931 174.900 -0.005 0.000 0.983 41 G CA -0.020 45.081 45.100 0.003 0.000 0.676 41 G HN 0.644 nan 8.290 nan 0.000 0.528 42 Q N -0.091 119.706 119.800 -0.005 0.000 2.399 42 Q HA 0.496 4.835 4.340 -0.002 0.000 0.276 42 Q C -2.509 173.482 176.000 -0.014 0.000 1.098 42 Q CA -1.839 53.958 55.803 -0.009 0.000 0.827 42 Q CB 2.922 31.657 28.738 -0.006 0.000 1.386 42 Q HN 0.246 nan 8.270 nan 0.000 0.443 43 P HA 0.267 nan 4.420 nan 0.000 0.274 43 P C -2.580 174.716 177.300 -0.007 0.000 1.246 43 P CA -1.442 61.640 63.100 -0.031 0.000 0.795 43 P CB -0.242 31.439 31.700 -0.031 0.000 1.006 44 P HA 0.206 nan 4.420 nan 0.000 0.272 44 P C -0.343 177.047 177.300 0.150 0.000 1.223 44 P CA 0.201 63.341 63.100 0.066 0.000 0.784 44 P CB 0.452 32.120 31.700 -0.053 0.000 0.923 45 K N 2.448 122.991 120.400 0.239 0.000 2.443 45 K HA 0.379 4.698 4.320 -0.002 0.000 0.252 45 K C -1.203 175.533 176.600 0.226 0.000 0.933 45 K CA -0.949 55.452 56.287 0.189 0.000 0.792 45 K CB 1.197 33.730 32.500 0.056 0.000 1.185 45 K HN 0.252 nan 8.250 nan 0.000 0.425 46 L N 4.703 126.014 121.223 0.148 0.000 2.455 46 L HA 0.073 4.412 4.340 -0.002 0.000 0.272 46 L C -0.089 176.709 176.870 -0.120 0.000 1.174 46 L CA 0.252 55.002 54.840 -0.150 0.000 0.869 46 L CB 0.652 42.666 42.059 -0.075 0.000 1.130 46 L HN 0.855 nan 8.230 nan 0.000 0.474 47 L N 5.354 126.478 121.223 -0.165 0.000 2.519 47 L HA 0.407 4.746 4.340 -0.002 0.000 0.194 47 L C -0.055 176.798 176.870 -0.028 0.000 1.072 47 L CA 0.687 55.462 54.840 -0.108 0.000 0.845 47 L CB 0.112 42.128 42.059 -0.071 0.000 1.138 47 L HN 0.423 nan 8.230 nan 0.000 0.487 48 I N -0.426 120.151 120.570 0.012 0.000 2.582 48 I HA 0.294 4.463 4.170 -0.002 0.000 0.292 48 I C -0.983 175.160 176.117 0.042 0.000 1.066 48 I CA -0.811 60.509 61.300 0.033 0.000 1.053 48 I CB 1.623 39.712 38.000 0.147 0.000 1.241 48 I HN 0.143 nan 8.210 nan 0.000 0.421 49 Y N 2.409 122.697 120.300 -0.020 0.000 2.570 49 Y HA 0.781 5.330 4.550 -0.002 0.000 0.345 49 Y C 0.567 176.436 175.900 -0.050 0.000 1.014 49 Y CA -1.370 56.691 58.100 -0.065 0.000 1.063 49 Y CB 1.349 39.763 38.460 -0.077 0.000 1.272 49 Y HN 0.775 nan 8.280 nan 0.000 0.477 50 A N 1.236 124.054 122.820 -0.003 0.000 2.783 50 A HA 0.039 4.358 4.320 -0.002 0.000 0.292 50 A C 1.589 179.128 177.584 -0.076 0.000 1.495 50 A CA 2.163 54.141 52.037 -0.099 0.000 0.787 50 A CB -2.224 16.749 19.000 -0.045 0.000 1.017 50 A HN 2.807 nan 8.150 nan 0.000 0.516 51 A N -3.079 119.723 122.820 -0.030 0.000 3.275 51 A HA -0.172 4.147 4.320 -0.002 0.000 0.241 51 A C 1.988 179.656 177.584 0.140 0.000 0.607 51 A CA 2.592 54.703 52.037 0.124 0.000 1.181 51 A CB -2.237 16.929 19.000 0.277 0.000 1.304 51 A HN 2.543 nan 8.150 nan 0.000 0.682 52 S N -1.275 114.425 115.700 0.000 0.000 3.053 52 S HA 0.331 4.800 4.470 -0.002 0.000 0.255 52 S C -0.390 174.123 174.600 -0.145 0.000 0.976 52 S CA 0.087 58.274 58.200 -0.020 0.000 1.159 52 S CB -0.229 62.987 63.200 0.028 0.000 1.110 52 S HN 0.618 nan 8.310 nan 0.000 0.633 53 N N 2.725 121.205 118.700 -0.366 0.000 2.425 53 N HA 0.260 4.999 4.740 -0.002 0.000 0.268 53 N C -0.816 174.394 175.510 -0.499 0.000 0.991 53 N CA -0.259 52.440 53.050 -0.586 0.000 0.931 53 N CB 1.269 39.008 38.487 -1.247 0.000 1.130 53 N HN 0.479 nan 8.380 nan 0.000 0.493 54 Q N 0.587 120.281 119.800 -0.177 0.000 2.314 54 Q HA 0.262 4.601 4.340 -0.002 0.000 0.258 54 Q C 0.898 176.963 176.000 0.109 0.000 0.954 54 Q CA -0.355 55.435 55.803 -0.022 0.000 0.890 54 Q CB 1.010 29.766 28.738 0.029 0.000 1.210 54 Q HN 0.579 nan 8.270 nan 0.000 0.410 55 G N 0.779 109.664 108.800 0.141 0.000 2.651 55 G HA2 0.038 3.997 3.960 -0.002 0.000 0.260 55 G HA3 0.038 3.997 3.960 -0.002 0.000 0.260 55 G C 0.852 175.811 174.900 0.098 0.000 1.216 55 G CA 0.020 45.232 45.100 0.187 0.000 0.913 55 G HN 0.665 nan 8.290 nan 0.000 0.535 56 S N -0.224 115.517 115.700 0.069 0.000 2.433 56 S HA -0.184 4.285 4.470 -0.002 0.000 0.270 56 S C 1.909 176.528 174.600 0.032 0.000 1.068 56 S CA 2.253 60.477 58.200 0.040 0.000 1.375 56 S CB -1.067 62.144 63.200 0.019 0.000 1.255 56 S HN 1.360 nan 8.310 nan 0.000 0.442 57 G N 1.203 110.013 108.800 0.016 0.000 3.943 57 G HA2 0.502 4.461 3.960 -0.002 0.000 0.275 57 G HA3 0.502 4.461 3.960 -0.002 0.000 0.275 57 G C -0.698 174.204 174.900 0.003 0.000 1.234 57 G CA -0.312 44.796 45.100 0.013 0.000 1.522 57 G HN 0.440 nan 8.290 nan 0.000 0.636 58 V N 1.473 121.393 119.914 0.010 0.000 2.370 58 V HA 0.259 4.378 4.120 -0.002 0.000 0.279 58 V C -1.812 174.336 176.094 0.089 0.000 1.029 58 V CA -1.717 60.581 62.300 -0.004 0.000 0.870 58 V CB 1.782 33.587 31.823 -0.030 0.000 0.984 58 V HN 0.193 nan 8.190 nan 0.000 0.451 59 P HA 0.088 nan 4.420 nan 0.000 0.268 59 P C 0.675 178.109 177.300 0.224 0.000 1.208 59 P CA 0.023 63.256 63.100 0.221 0.000 0.777 59 P CB 0.712 32.608 31.700 0.328 0.000 0.875 60 A N 2.990 125.884 122.820 0.122 0.000 2.172 60 A HA -0.160 4.159 4.320 -0.002 0.000 0.216 60 A C 1.820 179.440 177.584 0.060 0.000 1.154 60 A CA 1.038 53.125 52.037 0.084 0.000 0.701 60 A CB -0.668 18.360 19.000 0.046 0.000 0.789 60 A HN 0.492 nan 8.150 nan 0.000 0.465 61 R N -1.524 118.991 120.500 0.025 0.000 2.237 61 R HA -0.022 4.317 4.340 -0.002 0.000 0.219 61 R C -0.611 175.532 176.300 -0.262 0.000 1.080 61 R CA 0.419 56.431 56.100 -0.147 0.000 0.995 61 R CB -0.213 29.910 30.300 -0.294 0.000 0.875 61 R HN 0.499 nan 8.270 nan 0.000 0.462 62 F N 1.204 121.149 119.950 -0.009 0.000 2.371 62 F HA 0.151 4.677 4.527 -0.002 0.000 0.363 62 F C 0.669 176.446 175.800 -0.038 0.000 1.122 62 F CA -0.537 57.443 58.000 -0.034 0.000 1.129 62 F CB 1.140 40.130 39.000 -0.018 0.000 1.173 62 F HN -0.106 nan 8.300 nan 0.000 0.489 63 S N 1.943 117.686 115.700 0.072 0.000 2.677 63 S HA 0.998 5.467 4.470 -0.002 0.000 0.304 63 S C -0.429 174.167 174.600 -0.005 0.000 1.108 63 S CA -0.795 57.441 58.200 0.060 0.000 0.944 63 S CB 2.094 65.340 63.200 0.077 0.000 1.127 63 S HN 0.822 nan 8.310 nan 0.000 0.511 64 G N 0.058 108.877 108.800 0.031 0.000 2.733 64 G HA2 0.648 4.607 3.960 -0.002 0.000 0.297 64 G HA3 0.648 4.607 3.960 -0.002 0.000 0.297 64 G C -1.001 173.977 174.900 0.130 0.000 1.422 64 G CA -0.408 44.685 45.100 -0.012 0.000 0.942 64 G HN 1.436 nan 8.290 nan 0.000 0.510 65 S N -0.601 115.206 115.700 0.179 0.000 2.651 65 S HA 0.986 5.455 4.470 -0.002 0.000 0.279 65 S C 0.023 174.773 174.600 0.249 0.000 1.148 65 S CA -0.157 58.168 58.200 0.209 0.000 0.837 65 S CB 1.851 65.181 63.200 0.218 0.000 1.138 65 S HN 2.685 nan 8.310 nan 0.000 0.478 66 G N -0.040 108.831 108.800 0.119 0.000 2.440 66 G HA2 0.458 4.417 3.960 -0.002 0.000 0.684 66 G HA3 0.458 4.417 3.960 -0.002 0.000 0.684 66 G C -0.615 174.135 174.900 -0.250 0.000 1.309 66 G CA -0.019 44.981 45.100 -0.168 0.000 0.931 66 G HN 2.315 nan 8.290 nan 0.000 0.612 67 S N -1.109 114.153 115.700 -0.730 0.000 2.611 67 S HA 0.962 5.431 4.470 -0.002 0.000 0.268 67 S C 1.170 175.534 174.600 -0.393 0.000 1.156 67 S CA 0.700 58.725 58.200 -0.292 0.000 0.817 67 S CB 1.250 64.438 63.200 -0.021 0.000 1.122 67 S HN 3.083 nan 8.310 nan 0.000 0.466 68 G N 1.534 110.366 108.800 0.053 0.000 2.846 68 G HA2 -0.359 3.600 3.960 -0.002 0.000 0.317 68 G HA3 -0.359 3.600 3.960 -0.002 0.000 0.317 68 G C 0.882 175.886 174.900 0.173 0.000 1.210 68 G CA 1.781 46.928 45.100 0.078 0.000 0.972 68 G HN 2.287 nan 8.290 nan 0.000 0.567 69 T N -2.026 112.541 114.554 0.023 0.000 3.004 69 T HA 0.448 4.797 4.350 -0.002 0.000 0.266 69 T C -0.160 174.562 174.700 0.036 0.000 0.986 69 T CA 1.012 63.191 62.100 0.131 0.000 0.902 69 T CB 0.615 69.529 68.868 0.077 0.000 1.118 69 T HN 0.429 nan 8.240 nan 0.000 0.522 70 D N 1.465 121.676 120.400 -0.315 0.000 2.373 70 D HA 0.602 5.241 4.640 -0.002 0.000 0.227 70 D C -1.142 174.740 176.300 -0.697 0.000 1.091 70 D CA -0.252 53.558 54.000 -0.315 0.000 0.840 70 D CB 0.564 41.229 40.800 -0.226 0.000 1.060 70 D HN 0.275 nan 8.370 nan 0.000 0.502 71 F N 0.338 120.378 119.950 0.150 0.000 2.588 71 F HA 0.585 5.111 4.527 -0.002 0.000 0.310 71 F C 0.176 176.160 175.800 0.307 0.000 1.082 71 F CA -0.757 57.384 58.000 0.235 0.000 0.929 71 F CB 2.110 41.279 39.000 0.281 0.000 1.254 71 F HN -0.010 nan 8.300 nan 0.000 0.455 72 S N 2.136 118.063 115.700 0.378 0.000 2.546 72 S HA 0.704 5.173 4.470 -0.002 0.000 0.274 72 S C -1.810 172.439 174.600 -0.585 0.000 1.121 72 S CA -0.600 57.573 58.200 -0.046 0.000 0.887 72 S CB 2.293 65.373 63.200 -0.200 0.000 1.094 72 S HN 0.552 nan 8.310 nan 0.000 0.474 73 L N 3.504 124.041 121.223 -1.145 0.000 2.322 73 L HA 0.626 4.965 4.340 -0.002 0.000 0.281 73 L C -1.204 175.101 176.870 -0.942 0.000 1.014 73 L CA 0.007 54.067 54.840 -1.300 0.000 0.815 73 L CB 0.828 41.786 42.059 -1.835 0.000 1.247 73 L HN 0.677 nan 8.230 nan 0.000 0.421 74 H N 6.218 125.086 119.070 -0.335 0.000 2.495 74 H HA 0.542 5.096 4.556 -0.002 0.000 0.348 74 H C -0.954 174.216 175.328 -0.263 0.000 1.113 74 H CA -0.515 55.386 56.048 -0.244 0.000 1.195 74 H CB 2.108 31.772 29.762 -0.164 0.000 1.521 74 H HN 0.572 nan 8.280 nan 0.000 0.509 75 I N 3.739 124.203 120.570 -0.175 0.000 2.493 75 I HA 0.155 4.324 4.170 -0.002 0.000 0.279 75 I C -0.527 175.478 176.117 -0.185 0.000 1.045 75 I CA -0.161 60.922 61.300 -0.362 0.000 1.106 75 I CB 1.180 38.872 38.000 -0.514 0.000 1.216 75 I HN 0.469 nan 8.210 nan 0.000 0.459 76 H N 7.190 126.098 119.070 -0.269 0.000 3.042 76 H HA 0.456 5.011 4.556 -0.002 0.000 0.345 76 H C -3.077 172.151 175.328 -0.166 0.000 1.052 76 H CA -1.569 54.369 56.048 -0.184 0.000 1.311 76 H CB 3.256 32.938 29.762 -0.134 0.000 1.810 76 H HN 0.236 nan 8.280 nan 0.000 0.505 77 P HA 0.148 nan 4.420 nan 0.000 0.281 77 P C -0.230 176.864 177.300 -0.343 0.000 1.249 77 P CA -0.757 61.916 63.100 -0.713 0.000 0.810 77 P CB 0.846 32.195 31.700 -0.585 0.000 1.008 78 M N 2.246 121.705 119.600 -0.236 0.000 2.238 78 M HA 0.127 4.606 4.480 -0.002 0.000 0.350 78 M C -0.236 175.988 176.300 -0.128 0.000 1.321 78 M CA 1.264 56.467 55.300 -0.163 0.000 1.097 78 M CB -0.210 32.332 32.600 -0.098 0.000 1.713 78 M HN 0.284 nan 8.290 nan 0.000 0.455 79 E N 2.551 122.696 120.200 -0.093 0.000 2.378 79 E HA 0.443 4.792 4.350 -0.002 0.000 0.265 79 E C 0.818 177.408 176.600 -0.017 0.000 0.932 79 E CA -0.018 56.350 56.400 -0.054 0.000 0.795 79 E CB 0.861 30.535 29.700 -0.043 0.000 1.296 79 E HN 0.726 nan 8.360 nan 0.000 0.438 80 E N 1.072 121.261 120.200 -0.017 0.000 2.068 80 E HA -0.257 4.092 4.350 -0.002 0.000 0.207 80 E C 1.008 177.617 176.600 0.014 0.000 1.032 80 E CA 2.233 58.626 56.400 -0.011 0.000 0.839 80 E CB -0.678 29.012 29.700 -0.018 0.000 0.758 80 E HN 0.450 nan 8.360 nan 0.000 0.457 81 D N 0.507 120.929 120.400 0.036 0.000 2.332 81 D HA 0.028 4.667 4.640 -0.002 0.000 0.244 81 D C 0.332 176.702 176.300 0.118 0.000 1.136 81 D CA 0.393 54.429 54.000 0.060 0.000 0.884 81 D CB 0.113 40.948 40.800 0.058 0.000 0.906 81 D HN 0.385 nan 8.370 nan 0.000 0.520 82 D N -0.380 120.100 120.400 0.133 0.000 2.333 82 D HA -0.070 4.569 4.640 -0.002 0.000 0.208 82 D C 0.790 177.248 176.300 0.264 0.000 0.984 82 D CA 0.287 54.431 54.000 0.240 0.000 0.873 82 D CB -0.056 40.836 40.800 0.154 0.000 0.935 82 D HN -0.064 nan 8.370 nan 0.000 0.521 83 S N 0.173 115.965 115.700 0.153 0.000 2.629 83 S HA 0.357 4.825 4.470 -0.002 0.000 0.302 83 S C -0.090 174.585 174.600 0.125 0.000 1.244 83 S CA 0.064 58.348 58.200 0.140 0.000 1.098 83 S CB -0.197 63.041 63.200 0.064 0.000 0.858 83 S HN 0.281 nan 8.310 nan 0.000 0.502 84 A N 5.734 128.645 122.820 0.152 0.000 2.456 84 A HA 0.572 4.891 4.320 -0.002 0.000 0.294 84 A C -1.211 176.324 177.584 -0.080 0.000 1.057 84 A CA -0.799 51.217 52.037 -0.035 0.000 0.623 84 A CB 0.701 19.561 19.000 -0.234 0.000 1.338 84 A HN 0.630 nan 8.150 nan 0.000 0.464 85 M N 0.891 120.366 119.600 -0.209 0.000 2.188 85 M HA 0.503 4.982 4.480 -0.002 0.000 0.357 85 M C -1.629 174.410 176.300 -0.436 0.000 1.204 85 M CA 0.050 55.217 55.300 -0.222 0.000 1.095 85 M CB 0.239 32.751 32.600 -0.147 0.000 1.604 85 M HN 0.605 nan 8.290 nan 0.000 0.464 86 Y N 2.901 123.074 120.300 -0.211 0.000 2.429 86 Y HA 0.616 5.165 4.550 -0.002 0.000 0.342 86 Y C -0.817 174.979 175.900 -0.173 0.000 1.004 86 Y CA -0.516 57.581 58.100 -0.005 0.000 1.075 86 Y CB 1.661 40.203 38.460 0.138 0.000 1.214 86 Y HN 0.467 nan 8.280 nan 0.000 0.455 87 F N 1.424 121.689 119.950 0.524 0.000 2.569 87 F HA 0.570 5.096 4.527 -0.002 0.000 0.312 87 F C -0.226 175.814 175.800 0.401 0.000 1.109 87 F CA -1.218 57.041 58.000 0.432 0.000 0.919 87 F CB 1.250 40.457 39.000 0.344 0.000 1.211 87 F HN 0.579 nan 8.300 nan 0.000 0.446 88 c N 1.277 119.999 118.600 0.203 0.000 2.335 88 c HA 0.877 5.446 4.570 -0.002 0.000 0.363 88 c C -0.529 173.512 174.090 -0.082 0.000 1.198 88 c CA -0.529 55.483 56.329 -0.528 0.000 2.279 88 c CB 1.436 43.236 42.510 -1.184 0.000 2.334 88 c HN 0.919 nan 8.230 nan 0.000 0.559 89 Q N 0.919 120.572 119.800 -0.246 0.000 2.386 89 Q HA 0.440 4.778 4.340 -0.002 0.000 0.274 89 Q C -1.848 174.010 176.000 -0.236 0.000 1.011 89 Q CA -0.117 55.551 55.803 -0.225 0.000 0.867 89 Q CB 2.183 30.785 28.738 -0.228 0.000 1.409 89 Q HN 0.962 nan 8.270 nan 0.000 0.395 90 Q N 0.546 120.218 119.800 -0.213 0.000 2.282 90 Q HA 0.561 4.900 4.340 -0.002 0.000 0.260 90 Q C -0.527 175.418 176.000 -0.091 0.000 0.964 90 Q CA -0.336 55.377 55.803 -0.151 0.000 0.880 90 Q CB 1.897 30.545 28.738 -0.149 0.000 1.286 90 Q HN 0.543 nan 8.270 nan 0.000 0.445 91 S N 1.055 116.769 115.700 0.023 0.000 2.663 91 S HA 0.187 4.656 4.470 -0.002 0.000 0.243 91 S C 0.824 175.373 174.600 -0.086 0.000 1.009 91 S CA -0.412 57.814 58.200 0.044 0.000 0.988 91 S CB 0.125 63.551 63.200 0.377 0.000 0.896 91 S HN 0.708 nan 8.310 nan 0.000 0.502 92 K N 1.435 121.702 120.400 -0.221 0.000 2.098 92 K HA 0.110 4.429 4.320 -0.002 0.000 0.203 92 K C 0.036 176.279 176.600 -0.596 0.000 1.051 92 K CA 0.896 56.856 56.287 -0.545 0.000 0.957 92 K CB 0.214 32.470 32.500 -0.407 0.000 0.738 92 K HN 0.391 nan 8.250 nan 0.000 0.447 93 E N 0.677 120.568 120.200 -0.516 0.000 2.263 93 E HA 0.251 4.600 4.350 -0.002 0.000 0.264 93 E C -1.052 175.160 176.600 -0.645 0.000 0.923 93 E CA -0.850 55.254 56.400 -0.494 0.000 0.802 93 E CB 2.392 31.903 29.700 -0.315 0.000 1.228 93 E HN -0.156 nan 8.360 nan 0.000 0.417 94 V N 3.046 122.641 119.914 -0.532 0.000 2.427 94 V HA 0.290 4.409 4.120 -0.002 0.000 0.286 94 V C -1.798 174.160 176.094 -0.226 0.000 1.034 94 V CA -1.394 60.618 62.300 -0.480 0.000 0.893 94 V CB 1.244 32.851 31.823 -0.360 0.000 0.982 94 V HN 0.589 nan 8.190 nan 0.000 0.452 95 P HA 0.130 nan 4.420 nan 0.000 0.274 95 P C -0.502 176.751 177.300 -0.078 0.000 1.237 95 P CA -0.630 62.457 63.100 -0.022 0.000 0.793 95 P CB 0.860 32.593 31.700 0.056 0.000 0.977 96 W N 1.537 122.771 121.300 -0.110 0.000 2.253 96 W HA 0.152 4.811 4.660 -0.001 0.000 0.322 96 W C 0.469 176.840 176.519 -0.245 0.000 1.342 96 W CA 0.281 57.503 57.345 -0.204 0.000 1.218 96 W CB 1.048 30.367 29.460 -0.236 0.000 1.205 96 W HN 0.337 nan 8.180 nan 0.000 0.551 97 T N 0.962 115.433 114.554 -0.139 0.000 2.887 97 T HA 0.694 5.043 4.350 -0.002 0.000 0.288 97 T C -0.908 173.629 174.700 -0.273 0.000 1.021 97 T CA -0.651 61.382 62.100 -0.112 0.000 1.000 97 T CB 1.696 70.543 68.868 -0.034 0.000 1.034 97 T HN 0.105 nan 8.240 nan 0.000 0.467 98 F N 0.297 120.257 119.950 0.017 0.000 2.538 98 F HA 0.698 5.224 4.527 -0.002 0.000 0.325 98 F C 1.225 177.075 175.800 0.084 0.000 1.066 98 F CA -0.759 57.258 58.000 0.028 0.000 0.946 98 F CB 1.561 40.524 39.000 -0.062 0.000 1.199 98 F HN 0.985 nan 8.300 nan 0.000 0.473 99 G N 0.040 109.046 108.800 0.344 0.000 2.651 99 G HA2 0.361 4.320 3.960 -0.002 0.000 0.260 99 G HA3 0.361 4.320 3.960 -0.002 0.000 0.260 99 G C 0.994 176.123 174.900 0.382 0.000 1.216 99 G CA -0.211 45.052 45.100 0.272 0.000 0.913 99 G HN 0.938 nan 8.290 nan 0.000 0.535 100 G N -1.239 107.722 108.800 0.268 0.000 2.509 100 G HA2 0.445 4.404 3.960 -0.002 0.000 0.218 100 G HA3 0.445 4.404 3.960 -0.002 0.000 0.218 100 G C 1.034 176.102 174.900 0.281 0.000 1.124 100 G CA 0.998 46.252 45.100 0.256 0.000 0.776 100 G HN 2.024 nan 8.290 nan 0.000 0.547 101 G N -1.949 106.946 108.800 0.159 0.000 2.663 101 G HA2 0.343 4.302 3.960 -0.002 0.000 0.686 101 G HA3 0.343 4.302 3.960 -0.002 0.000 0.686 101 G C -0.346 174.465 174.900 -0.149 0.000 1.246 101 G CA 0.107 45.005 45.100 -0.337 0.000 0.795 101 G HN 1.329 nan 8.290 nan 0.000 0.627 102 T N -0.463 113.991 114.554 -0.167 0.000 2.991 102 T HA 0.645 4.993 4.350 -0.002 0.000 0.303 102 T C -0.358 174.359 174.700 0.028 0.000 1.015 102 T CA -0.595 61.500 62.100 -0.008 0.000 1.007 102 T CB 1.318 70.227 68.868 0.069 0.000 1.034 102 T HN 0.673 nan 8.240 nan 0.000 0.446 103 K N 3.489 123.912 120.400 0.038 0.000 2.310 103 K HA 0.376 4.695 4.320 -0.002 0.000 0.290 103 K C -0.492 176.186 176.600 0.130 0.000 1.077 103 K CA -0.710 55.624 56.287 0.078 0.000 0.922 103 K CB 0.898 33.438 32.500 0.066 0.000 1.057 103 K HN 0.501 nan 8.250 nan 0.000 0.479 104 L N 4.194 125.539 121.223 0.204 0.000 2.264 104 L HA 0.201 4.540 4.340 -0.002 0.000 0.289 104 L C -0.308 176.669 176.870 0.178 0.000 1.044 104 L CA 0.146 55.099 54.840 0.189 0.000 0.807 104 L CB 0.688 42.890 42.059 0.240 0.000 1.192 104 L HN 0.636 nan 8.230 nan 0.000 0.425 105 E N 5.025 125.318 120.200 0.155 0.000 2.277 105 E HA 0.458 4.807 4.350 -0.002 0.000 0.266 105 E C -1.083 175.591 176.600 0.123 0.000 0.901 105 E CA -1.048 55.453 56.400 0.168 0.000 0.782 105 E CB 1.763 31.628 29.700 0.274 0.000 1.228 105 E HN 0.422 nan 8.360 nan 0.000 0.424 106 I N 2.130 122.742 120.570 0.070 0.000 2.471 106 I HA 0.093 4.262 4.170 -0.002 0.000 0.286 106 I C 0.377 176.460 176.117 -0.057 0.000 1.079 106 I CA -0.134 61.161 61.300 -0.008 0.000 1.398 106 I CB 0.662 38.623 38.000 -0.066 0.000 1.403 106 I HN 0.630 nan 8.210 nan 0.000 0.530 107 K N 8.180 128.555 120.400 -0.042 0.000 2.284 107 K HA 0.316 4.635 4.320 -0.002 0.000 0.287 107 K C -0.167 176.289 176.600 -0.241 0.000 1.081 107 K CA -0.474 55.776 56.287 -0.063 0.000 0.910 107 K CB 0.692 33.235 32.500 0.071 0.000 1.088 107 K HN 0.668 nan 8.250 nan 0.000 0.478 108 R N 2.092 122.224 120.500 -0.613 0.000 2.923 108 R HA 0.633 4.971 4.340 -0.002 0.000 0.252 108 R C -0.651 175.488 176.300 -0.269 0.000 1.130 108 R CA -1.036 54.805 56.100 -0.432 0.000 1.043 108 R CB 0.726 30.733 30.300 -0.488 0.000 1.205 108 R HN 0.388 nan 8.270 nan 0.000 0.495 109 A N 0.948 123.716 122.820 -0.086 0.000 2.507 109 A HA 0.086 4.405 4.320 -0.002 0.000 0.235 109 A C -0.607 177.090 177.584 0.189 0.000 1.070 109 A CA -0.028 52.042 52.037 0.055 0.000 0.768 109 A CB -0.213 18.811 19.000 0.041 0.000 1.011 109 A HN 0.710 nan 8.150 nan 0.000 0.502 110 D N 0.493 121.044 120.400 0.253 0.000 2.390 110 D HA 0.488 5.127 4.640 -0.002 0.000 0.249 110 D C 0.054 176.513 176.300 0.266 0.000 1.144 110 D CA 1.217 55.423 54.000 0.343 0.000 0.880 110 D CB 1.098 42.063 40.800 0.276 0.000 1.182 110 D HN 0.746 nan 8.370 nan 0.000 0.451 111 A N 1.372 124.374 122.820 0.304 0.000 2.374 111 A HA 0.732 5.051 4.320 -0.002 0.000 0.305 111 A C -0.450 177.223 177.584 0.147 0.000 1.053 111 A CA -0.748 51.407 52.037 0.196 0.000 0.726 111 A CB 1.474 20.575 19.000 0.168 0.000 1.229 111 A HN 0.547 nan 8.150 nan 0.000 0.431 112 A N 3.498 126.376 122.820 0.097 0.000 2.302 112 A HA 0.813 5.132 4.320 -0.002 0.000 0.285 112 A C -2.282 175.325 177.584 0.038 0.000 1.105 112 A CA -1.537 50.510 52.037 0.017 0.000 0.816 112 A CB -0.081 18.954 19.000 0.058 0.000 1.067 112 A HN 0.634 nan 8.150 nan 0.000 0.489 113 P HA 0.239 nan 4.420 nan 0.000 0.274 113 P C -0.634 176.707 177.300 0.068 0.000 1.237 113 P CA -0.002 63.158 63.100 0.100 0.000 0.793 113 P CB 0.654 32.333 31.700 -0.035 0.000 0.977 114 T N 0.933 115.550 114.554 0.105 0.000 2.781 114 T HA 0.306 4.655 4.350 -0.002 0.000 0.305 114 T C 0.117 174.874 174.700 0.094 0.000 1.001 114 T CA -0.424 61.725 62.100 0.081 0.000 0.950 114 T CB 0.212 69.131 68.868 0.085 0.000 0.955 114 T HN 0.087 nan 8.240 nan 0.000 0.471 115 V N 4.172 124.117 119.914 0.052 0.000 2.407 115 V HA 0.620 4.739 4.120 -0.002 0.000 0.278 115 V C 0.323 176.439 176.094 0.037 0.000 1.037 115 V CA -0.724 61.599 62.300 0.040 0.000 0.900 115 V CB 0.955 32.760 31.823 -0.030 0.000 0.983 115 V HN 1.026 nan 8.190 nan 0.000 0.459 116 S N 5.254 121.002 115.700 0.081 0.000 2.547 116 S HA 0.793 5.261 4.470 -0.002 0.000 0.281 116 S C -0.888 173.601 174.600 -0.186 0.000 1.118 116 S CA -0.670 57.506 58.200 -0.040 0.000 0.947 116 S CB 2.094 65.360 63.200 0.110 0.000 1.053 116 S HN 0.641 nan 8.310 nan 0.000 0.482 117 I N 2.252 122.549 120.570 -0.454 0.000 2.603 117 I HA 0.736 4.905 4.170 -0.002 0.000 0.300 117 I C -1.850 173.769 176.117 -0.829 0.000 1.017 117 I CA -1.354 59.741 61.300 -0.341 0.000 1.098 117 I CB 1.290 39.306 38.000 0.028 0.000 1.279 117 I HN 0.737 nan 8.210 nan 0.000 0.437 118 F N 6.011 125.951 119.950 -0.017 0.000 2.556 118 F HA 0.572 5.098 4.527 -0.001 0.000 0.314 118 F C -2.423 173.210 175.800 -0.278 0.000 1.106 118 F CA -2.228 55.674 58.000 -0.164 0.000 0.911 118 F CB 1.410 40.332 39.000 -0.130 0.000 1.190 118 F HN 0.221 nan 8.300 nan 0.000 0.448 119 P HA 0.338 nan 4.420 nan 0.000 0.278 119 P C -2.649 174.500 177.300 -0.252 0.000 1.258 119 P CA -1.543 61.214 63.100 -0.572 0.000 0.811 119 P CB 0.315 31.569 31.700 -0.744 0.000 1.063 120 P HA 0.047 nan 4.420 nan 0.000 0.268 120 P C -0.093 177.088 177.300 -0.199 0.000 1.205 120 P CA 0.188 63.095 63.100 -0.321 0.000 0.771 120 P CB 0.183 31.515 31.700 -0.614 0.000 0.858 121 S N 0.640 116.252 115.700 -0.145 0.000 2.603 121 S HA 0.099 4.568 4.470 -0.002 0.000 0.268 121 S C 1.594 176.145 174.600 -0.082 0.000 1.317 121 S CA 0.054 58.199 58.200 -0.093 0.000 1.012 121 S CB 0.966 64.122 63.200 -0.073 0.000 0.926 121 S HN 0.407 nan 8.310 nan 0.000 0.539 122 S N 1.180 116.850 115.700 -0.051 0.000 2.370 122 S HA -0.207 4.262 4.470 -0.002 0.000 0.226 122 S C 1.868 176.446 174.600 -0.037 0.000 1.033 122 S CA 1.741 59.921 58.200 -0.034 0.000 1.011 122 S CB -0.938 62.251 63.200 -0.018 0.000 0.852 122 S HN 0.870 nan 8.310 nan 0.000 0.457 123 E N 0.508 120.685 120.200 -0.039 0.000 2.153 123 E HA -0.256 4.093 4.350 -0.002 0.000 0.194 123 E C 2.198 178.771 176.600 -0.046 0.000 0.988 123 E CA 1.224 57.602 56.400 -0.036 0.000 0.811 123 E CB -0.573 29.107 29.700 -0.033 0.000 0.746 123 E HN 0.721 nan 8.360 nan 0.000 0.466 124 Q N 0.768 120.528 119.800 -0.066 0.000 2.172 124 Q HA -0.037 4.301 4.340 -0.002 0.000 0.200 124 Q C 2.395 178.348 176.000 -0.079 0.000 0.964 124 Q CA 0.540 56.295 55.803 -0.079 0.000 0.855 124 Q CB 0.070 28.742 28.738 -0.109 0.000 0.918 124 Q HN 0.332 nan 8.270 nan 0.000 0.444 125 L N -0.175 120.999 121.223 -0.081 0.000 2.141 125 L HA -0.136 4.202 4.340 -0.002 0.000 0.209 125 L C 2.318 179.172 176.870 -0.027 0.000 1.094 125 L CA 1.167 55.971 54.840 -0.059 0.000 0.763 125 L CB -0.382 41.650 42.059 -0.044 0.000 0.908 125 L HN 0.216 nan 8.230 nan 0.000 0.437 126 T N -0.826 113.713 114.554 -0.025 0.000 2.788 126 T HA -0.158 4.190 4.350 -0.002 0.000 0.268 126 T C 2.049 176.739 174.700 -0.016 0.000 1.044 126 T CA 1.641 63.732 62.100 -0.015 0.000 1.139 126 T CB -0.161 68.697 68.868 -0.015 0.000 0.867 126 T HN 0.529 nan 8.240 nan 0.000 0.454 127 S N 0.348 116.033 115.700 -0.025 0.000 2.522 127 S HA 0.264 4.733 4.470 -0.002 0.000 0.227 127 S C 1.750 176.337 174.600 -0.021 0.000 0.986 127 S CA 0.780 58.965 58.200 -0.024 0.000 0.929 127 S CB -0.295 62.886 63.200 -0.031 0.000 0.769 127 S HN 0.744 nan 8.310 nan 0.000 0.529 128 G N -0.268 108.520 108.800 -0.021 0.000 2.130 128 G HA2 0.041 4.000 3.960 -0.002 0.000 0.216 128 G HA3 0.041 4.000 3.960 -0.002 0.000 0.216 128 G C 0.220 175.106 174.900 -0.023 0.000 0.999 128 G CA -0.236 44.857 45.100 -0.012 0.000 0.686 128 G HN 1.136 nan 8.290 nan 0.000 0.515 129 G N -1.318 107.453 108.800 -0.049 0.000 2.600 129 G HA2 0.941 4.900 3.960 -0.002 0.000 0.303 129 G HA3 0.941 4.900 3.960 -0.002 0.000 0.303 129 G C -0.378 174.438 174.900 -0.139 0.000 1.253 129 G CA -0.197 44.859 45.100 -0.074 0.000 0.974 129 G HN 1.748 nan 8.290 nan 0.000 0.483 130 A N 0.500 123.211 122.820 -0.181 0.000 2.741 130 A HA 0.651 4.970 4.320 -0.002 0.000 0.298 130 A C -0.333 177.064 177.584 -0.312 0.000 1.153 130 A CA -0.412 51.414 52.037 -0.352 0.000 0.816 130 A CB 0.662 19.355 19.000 -0.512 0.000 1.396 130 A HN 0.717 nan 8.150 nan 0.000 0.407 131 S N 0.785 116.322 115.700 -0.271 0.000 2.462 131 S HA 0.611 5.080 4.470 -0.002 0.000 0.294 131 S C 0.046 174.510 174.600 -0.226 0.000 1.144 131 S CA -0.491 57.572 58.200 -0.228 0.000 1.088 131 S CB 1.482 64.582 63.200 -0.166 0.000 1.009 131 S HN 0.628 nan 8.310 nan 0.000 0.484 132 V N 3.793 123.571 119.914 -0.226 0.000 2.435 132 V HA 0.542 4.661 4.120 -0.002 0.000 0.290 132 V C -0.198 175.902 176.094 0.009 0.000 1.030 132 V CA -0.662 61.601 62.300 -0.062 0.000 0.881 132 V CB 1.539 33.365 31.823 0.005 0.000 0.983 132 V HN 0.661 nan 8.190 nan 0.000 0.445 133 V N 3.111 123.133 119.914 0.179 0.000 2.628 133 V HA 0.517 4.636 4.120 -0.002 0.000 0.306 133 V C -0.388 175.858 176.094 0.253 0.000 1.045 133 V CA -0.539 61.840 62.300 0.130 0.000 0.905 133 V CB 1.975 33.682 31.823 -0.194 0.000 0.997 133 V HN 1.013 nan 8.190 nan 0.000 0.436 134 c N 5.363 124.050 118.600 0.145 0.000 2.364 134 c HA 0.739 5.308 4.570 -0.002 0.000 0.324 134 c C -0.971 173.080 174.090 -0.064 0.000 1.234 134 c CA -0.608 55.735 56.329 0.023 0.000 1.417 134 c CB -0.194 42.252 42.510 -0.107 0.000 2.101 134 c HN 0.665 nan 8.230 nan 0.000 0.466 135 F N 6.469 126.547 119.950 0.212 0.000 2.420 135 F HA 0.618 5.143 4.527 -0.002 0.000 0.342 135 F C 0.160 176.013 175.800 0.088 0.000 1.113 135 F CA -1.066 57.023 58.000 0.149 0.000 1.059 135 F CB 1.391 40.513 39.000 0.203 0.000 1.128 135 F HN 0.248 nan 8.300 nan 0.000 0.475 136 L N 4.281 125.668 121.223 0.274 0.000 2.408 136 L HA 0.361 4.700 4.340 -0.002 0.000 0.257 136 L C -0.627 176.449 176.870 0.342 0.000 1.053 136 L CA -0.261 54.687 54.840 0.180 0.000 0.922 136 L CB 0.442 42.499 42.059 -0.002 0.000 1.261 136 L HN 0.626 nan 8.230 nan 0.000 0.458 137 N N 2.264 121.128 118.700 0.273 0.000 2.487 137 N HA 0.298 5.037 4.740 -0.002 0.000 0.292 137 N C -0.292 175.343 175.510 0.209 0.000 1.108 137 N CA -0.743 52.435 53.050 0.213 0.000 0.956 137 N CB 0.689 39.232 38.487 0.094 0.000 1.176 137 N HN 0.369 nan 8.380 nan 0.000 0.484 138 N N 0.495 119.243 118.700 0.080 0.000 2.641 138 N HA -0.198 4.541 4.740 -0.002 0.000 0.267 138 N C -1.622 173.934 175.510 0.076 0.000 1.087 138 N CA 0.763 53.820 53.050 0.011 0.000 0.731 138 N CB -1.298 37.203 38.487 0.024 0.000 0.886 138 N HN 0.417 nan 8.380 nan 0.000 0.547 139 F N -1.870 118.128 119.950 0.079 0.000 2.631 139 F HA 0.861 5.387 4.527 -0.002 0.000 0.328 139 F C -0.533 175.394 175.800 0.210 0.000 1.067 139 F CA -1.503 56.502 58.000 0.009 0.000 0.969 139 F CB 1.432 40.280 39.000 -0.252 0.000 1.332 139 F HN 0.026 nan 8.300 nan 0.000 0.490 140 Y N 1.911 122.361 120.300 0.250 0.000 2.436 140 Y HA 0.498 5.047 4.550 -0.002 0.000 0.327 140 Y C -2.990 173.219 175.900 0.514 0.000 1.138 140 Y CA -2.251 56.055 58.100 0.343 0.000 1.042 140 Y CB 2.443 41.026 38.460 0.204 0.000 1.302 140 Y HN 0.514 nan 8.280 nan 0.000 0.439 141 P HA 0.100 nan 4.420 nan 0.000 0.275 141 P C -0.023 177.274 177.300 -0.006 0.000 1.266 141 P CA -0.166 62.520 63.100 -0.691 0.000 0.793 141 P CB 1.360 32.742 31.700 -0.529 0.000 1.074 142 K N -0.148 120.051 120.400 -0.335 0.000 2.211 142 K HA -0.095 4.224 4.320 -0.002 0.000 0.204 142 K C 0.154 176.886 176.600 0.220 0.000 1.047 142 K CA 1.026 57.143 56.287 -0.284 0.000 0.935 142 K CB -0.251 31.633 32.500 -1.027 0.000 0.728 142 K HN 0.446 nan 8.250 nan 0.000 0.452 143 D N 1.165 121.602 120.400 0.061 0.000 2.417 143 D HA 0.075 4.714 4.640 -0.002 0.000 0.250 143 D C -0.145 176.252 176.300 0.162 0.000 1.166 143 D CA 0.711 54.749 54.000 0.064 0.000 0.881 143 D CB 1.031 41.796 40.800 -0.057 0.000 1.164 143 D HN 0.220 nan 8.370 nan 0.000 0.467 144 I N 1.691 122.356 120.570 0.158 0.000 2.752 144 I HA 0.097 4.266 4.170 -0.002 0.000 0.290 144 I C -1.762 174.402 176.117 0.078 0.000 1.507 144 I CA -0.604 60.735 61.300 0.065 0.000 1.038 144 I CB 2.160 40.058 38.000 -0.170 0.000 1.390 144 I HN 0.213 nan 8.210 nan 0.000 0.435 145 N N 6.122 124.830 118.700 0.013 0.000 2.362 145 N HA 0.620 5.359 4.740 -0.002 0.000 0.298 145 N C -1.857 173.632 175.510 -0.036 0.000 1.048 145 N CA -0.333 52.733 53.050 0.026 0.000 0.858 145 N CB 2.440 40.937 38.487 0.018 0.000 1.218 145 N HN 0.327 nan 8.380 nan 0.000 0.488 146 V N 4.045 123.938 119.914 -0.035 0.000 2.487 146 V HA 0.388 4.507 4.120 -0.002 0.000 0.298 146 V C -0.403 175.628 176.094 -0.104 0.000 1.028 146 V CA -0.816 61.407 62.300 -0.129 0.000 0.860 146 V CB 1.635 33.351 31.823 -0.178 0.000 0.991 146 V HN 0.602 nan 8.190 nan 0.000 0.427 147 K N 3.091 123.398 120.400 -0.155 0.000 2.259 147 K HA 0.517 4.836 4.320 -0.002 0.000 0.252 147 K C -1.456 175.045 176.600 -0.164 0.000 0.936 147 K CA -0.618 55.625 56.287 -0.073 0.000 0.810 147 K CB 2.038 34.519 32.500 -0.031 0.000 1.143 147 K HN 0.525 nan 8.250 nan 0.000 0.427 148 W N 1.447 122.740 121.300 -0.012 0.000 2.438 148 W HA 0.387 5.046 4.660 -0.002 0.000 0.324 148 W C -0.069 176.426 176.519 -0.039 0.000 1.119 148 W CA -0.340 56.998 57.345 -0.011 0.000 1.221 148 W CB 1.698 31.164 29.460 0.010 0.000 1.253 148 W HN 0.382 nan 8.180 nan 0.000 0.555 149 K N 2.937 123.453 120.400 0.192 0.000 2.427 149 K HA 0.590 4.909 4.320 -0.002 0.000 0.252 149 K C -1.211 175.365 176.600 -0.041 0.000 0.931 149 K CA -0.446 55.861 56.287 0.034 0.000 0.793 149 K CB 1.624 34.102 32.500 -0.038 0.000 1.211 149 K HN 0.332 nan 8.250 nan 0.000 0.426 150 I N 2.946 123.413 120.570 -0.171 0.000 2.439 150 I HA 0.207 4.376 4.170 -0.002 0.000 0.283 150 I C -0.678 175.228 176.117 -0.351 0.000 1.023 150 I CA -0.531 60.517 61.300 -0.420 0.000 1.100 150 I CB 1.724 39.409 38.000 -0.526 0.000 1.238 150 I HN 0.652 nan 8.210 nan 0.000 0.445 151 D N 5.336 125.531 120.400 -0.342 0.000 2.723 151 D HA -0.189 4.450 4.640 -0.002 0.000 0.236 151 D C 1.205 177.423 176.300 -0.137 0.000 1.138 151 D CA 1.711 55.592 54.000 -0.199 0.000 0.676 151 D CB -0.846 39.881 40.800 -0.121 0.000 1.069 151 D HN 1.141 nan 8.370 nan 0.000 0.430 152 G N -1.417 107.302 108.800 -0.134 0.000 2.245 152 G HA2 -0.338 3.621 3.960 -0.002 0.000 0.264 152 G HA3 -0.338 3.621 3.960 -0.002 0.000 0.264 152 G C 0.447 175.302 174.900 -0.075 0.000 0.985 152 G CA 0.576 45.622 45.100 -0.090 0.000 0.625 152 G HN 0.596 nan 8.290 nan 0.000 0.536 153 S N 0.868 116.514 115.700 -0.091 0.000 2.475 153 S HA 0.454 4.923 4.470 -0.002 0.000 0.281 153 S C 0.201 174.769 174.600 -0.052 0.000 1.198 153 S CA -0.450 57.709 58.200 -0.068 0.000 1.063 153 S CB 1.753 64.908 63.200 -0.076 0.000 0.972 153 S HN 0.471 nan 8.310 nan 0.000 0.486 154 E N 1.935 122.122 120.200 -0.022 0.000 2.465 154 E HA 0.024 4.372 4.350 -0.002 0.000 0.260 154 E C -0.019 176.593 176.600 0.020 0.000 0.980 154 E CA -0.085 56.323 56.400 0.012 0.000 0.927 154 E CB 0.451 30.160 29.700 0.015 0.000 0.934 154 E HN 0.276 nan 8.360 nan 0.000 0.459 155 R N 3.004 123.543 120.500 0.065 0.000 2.445 155 R HA 0.201 4.540 4.340 -0.002 0.000 0.308 155 R C -1.268 175.077 176.300 0.074 0.000 0.961 155 R CA -0.251 55.879 56.100 0.049 0.000 0.862 155 R CB 1.141 31.463 30.300 0.037 0.000 1.144 155 R HN 0.480 nan 8.270 nan 0.000 0.447 156 Q N 3.756 123.581 119.800 0.041 0.000 2.533 156 Q HA 0.376 4.715 4.340 -0.002 0.000 0.251 156 Q C -1.390 174.623 176.000 0.023 0.000 0.966 156 Q CA -0.636 55.194 55.803 0.046 0.000 0.714 156 Q CB 1.427 30.192 28.738 0.044 0.000 1.284 156 Q HN 0.807 nan 8.270 nan 0.000 0.478 157 N N 0.368 119.074 118.700 0.010 0.000 6.616 157 N HA -0.014 4.724 4.740 -0.002 0.000 0.126 157 N C -0.147 175.342 175.510 -0.035 0.000 0.957 157 N CA 0.616 53.664 53.050 -0.004 0.000 1.057 157 N CB 0.460 38.946 38.487 -0.002 0.000 1.484 157 N HN 0.659 nan 8.380 nan 0.000 0.901 158 G N 0.758 109.536 108.800 -0.037 0.000 2.179 158 G HA2 -0.183 3.776 3.960 -0.002 0.000 0.257 158 G HA3 -0.183 3.776 3.960 -0.002 0.000 0.257 158 G C -0.034 174.795 174.900 -0.119 0.000 1.010 158 G CA 0.652 45.712 45.100 -0.067 0.000 0.736 158 G HN 1.450 nan 8.290 nan 0.000 0.513 159 V N -1.705 118.155 119.914 -0.090 0.000 2.409 159 V HA 0.875 4.994 4.120 -0.002 0.000 0.291 159 V C 0.081 176.169 176.094 -0.009 0.000 1.020 159 V CA -0.965 61.268 62.300 -0.112 0.000 0.848 159 V CB 1.595 33.362 31.823 -0.094 0.000 0.990 159 V HN 1.152 nan 8.190 nan 0.000 0.430 160 L N 2.825 124.043 121.223 -0.008 0.000 2.322 160 L HA 0.848 5.187 4.340 -0.002 0.000 0.281 160 L C -0.587 176.318 176.870 0.058 0.000 1.014 160 L CA -0.333 54.531 54.840 0.040 0.000 0.815 160 L CB 1.713 43.788 42.059 0.026 0.000 1.247 160 L HN 0.583 nan 8.230 nan 0.000 0.421 161 N N 1.570 120.322 118.700 0.087 0.000 2.432 161 N HA 0.756 5.495 4.740 -0.002 0.000 0.292 161 N C -1.223 174.312 175.510 0.043 0.000 1.193 161 N CA -0.682 52.362 53.050 -0.010 0.000 0.878 161 N CB 2.083 40.534 38.487 -0.061 0.000 1.252 161 N HN 0.748 nan 8.380 nan 0.000 0.520 162 S N -0.410 115.186 115.700 -0.173 0.000 2.560 162 S HA 0.461 4.930 4.470 -0.002 0.000 0.283 162 S C -2.099 172.514 174.600 0.023 0.000 1.141 162 S CA -0.735 57.545 58.200 0.133 0.000 0.902 162 S CB 0.401 63.687 63.200 0.143 0.000 1.104 162 S HN 0.426 nan 8.310 nan 0.000 0.454 163 W N 2.859 124.251 121.300 0.152 0.000 2.632 163 W HA 0.371 5.030 4.660 -0.002 0.000 0.328 163 W C 0.183 176.800 176.519 0.162 0.000 1.044 163 W CA -0.801 56.654 57.345 0.183 0.000 1.225 163 W CB 2.022 31.588 29.460 0.178 0.000 1.396 163 W HN 0.509 nan 8.180 nan 0.000 0.499 164 T N 2.094 116.862 114.554 0.356 0.000 2.828 164 T HA 0.065 4.414 4.350 -0.002 0.000 0.290 164 T C -0.074 174.792 174.700 0.278 0.000 1.019 164 T CA -0.256 61.980 62.100 0.226 0.000 1.031 164 T CB 0.641 69.576 68.868 0.110 0.000 1.001 164 T HN 0.157 nan 8.240 nan 0.000 0.531 165 D N 1.063 121.559 120.400 0.160 0.000 2.312 165 D HA 0.135 4.774 4.640 -0.002 0.000 0.248 165 D C 0.331 176.574 176.300 -0.094 0.000 1.086 165 D CA -0.365 53.721 54.000 0.143 0.000 0.948 165 D CB 0.501 41.357 40.800 0.093 0.000 1.162 165 D HN 0.443 nan 8.370 nan 0.000 0.446 166 Q N 1.186 120.801 119.800 -0.308 0.000 2.339 166 Q HA -0.100 4.239 4.340 -0.002 0.000 0.308 166 Q C -0.598 175.215 176.000 -0.312 0.000 1.097 166 Q CA 0.216 55.612 55.803 -0.677 0.000 1.007 166 Q CB 0.279 28.727 28.738 -0.482 0.000 1.051 166 Q HN 0.278 nan 8.270 nan 0.000 0.381 167 D N 1.837 122.055 120.400 -0.302 0.000 2.423 167 D HA -0.005 4.634 4.640 -0.002 0.000 0.238 167 D C 0.438 176.665 176.300 -0.122 0.000 1.142 167 D CA 0.336 54.237 54.000 -0.166 0.000 0.884 167 D CB 0.961 41.675 40.800 -0.143 0.000 1.199 167 D HN 0.558 nan 8.370 nan 0.000 0.438 168 S N 1.920 117.572 115.700 -0.080 0.000 2.399 168 S HA -0.138 4.330 4.470 -0.002 0.000 0.231 168 S C 1.426 175.994 174.600 -0.053 0.000 1.022 168 S CA 1.074 59.240 58.200 -0.055 0.000 0.983 168 S CB -0.012 63.165 63.200 -0.037 0.000 0.803 168 S HN 0.430 nan 8.310 nan 0.000 0.480 169 K N 1.003 121.369 120.400 -0.057 0.000 2.214 169 K HA 0.069 4.388 4.320 -0.002 0.000 0.201 169 K C 1.342 177.906 176.600 -0.059 0.000 1.049 169 K CA 1.161 57.419 56.287 -0.050 0.000 0.978 169 K CB -0.018 32.458 32.500 -0.040 0.000 0.842 169 K HN 0.373 nan 8.250 nan 0.000 0.474 170 D N -1.374 118.983 120.400 -0.072 0.000 2.379 170 D HA 0.111 4.750 4.640 -0.002 0.000 0.208 170 D C -0.278 175.957 176.300 -0.109 0.000 1.065 170 D CA 0.037 53.991 54.000 -0.076 0.000 0.848 170 D CB 0.332 41.096 40.800 -0.060 0.000 0.949 170 D HN -0.118 nan 8.370 nan 0.000 0.509 171 S N -0.648 114.972 115.700 -0.134 0.000 3.635 171 S HA -0.169 4.300 4.470 -0.002 0.000 0.328 171 S C 0.483 174.961 174.600 -0.205 0.000 1.135 171 S CA 0.974 59.065 58.200 -0.181 0.000 0.942 171 S CB -2.435 60.657 63.200 -0.180 0.000 0.930 171 S HN 0.851 nan 8.310 nan 0.000 0.512 172 T N -1.629 112.807 114.554 -0.196 0.000 2.910 172 T HA 0.786 5.135 4.350 -0.002 0.000 0.279 172 T C -0.302 174.143 174.700 -0.425 0.000 0.989 172 T CA -0.631 61.379 62.100 -0.150 0.000 0.968 172 T CB 1.093 69.910 68.868 -0.085 0.000 1.135 172 T HN 0.158 nan 8.240 nan 0.000 0.562 173 Y N -0.847 119.256 120.300 -0.327 0.000 2.598 173 Y HA 0.674 5.223 4.550 -0.002 0.000 0.340 173 Y C 0.386 175.897 175.900 -0.649 0.000 1.038 173 Y CA -0.791 57.042 58.100 -0.446 0.000 1.100 173 Y CB 2.673 40.823 38.460 -0.516 0.000 1.281 173 Y HN 0.777 nan 8.280 nan 0.000 0.488 174 S N 2.167 117.815 115.700 -0.086 0.000 2.546 174 S HA 0.657 5.126 4.470 -0.002 0.000 0.274 174 S C -1.297 173.451 174.600 0.247 0.000 1.121 174 S CA -0.868 57.390 58.200 0.096 0.000 0.887 174 S CB 1.874 65.108 63.200 0.058 0.000 1.094 174 S HN 0.645 nan 8.310 nan 0.000 0.474 175 M N 1.924 121.700 119.600 0.294 0.000 2.619 175 M HA 0.704 5.183 4.480 -0.002 0.000 0.297 175 M C -1.360 174.958 176.300 0.031 0.000 1.229 175 M CA -0.365 54.906 55.300 -0.049 0.000 0.860 175 M CB 2.142 34.546 32.600 -0.327 0.000 1.741 175 M HN 0.642 nan 8.290 nan 0.000 0.462 176 S N 1.344 116.999 115.700 -0.075 0.000 2.536 176 S HA 0.738 5.207 4.470 -0.002 0.000 0.287 176 S C -1.658 172.910 174.600 -0.052 0.000 1.101 176 S CA -0.450 57.791 58.200 0.070 0.000 0.950 176 S CB 1.950 65.263 63.200 0.188 0.000 1.056 176 S HN 0.743 nan 8.310 nan 0.000 0.481 177 S N 2.359 118.079 115.700 0.033 0.000 2.619 177 S HA 0.723 5.192 4.470 -0.002 0.000 0.280 177 S C -1.349 173.414 174.600 0.271 0.000 1.150 177 S CA -0.400 57.898 58.200 0.164 0.000 0.978 177 S CB 1.415 64.770 63.200 0.259 0.000 1.041 177 S HN 0.775 nan 8.310 nan 0.000 0.485 178 T N 4.780 119.399 114.554 0.108 0.000 2.861 178 T HA 0.502 4.851 4.350 -0.002 0.000 0.287 178 T C -1.103 173.403 174.700 -0.324 0.000 1.003 178 T CA -0.574 61.482 62.100 -0.073 0.000 0.977 178 T CB 1.319 70.137 68.868 -0.084 0.000 0.996 178 T HN 0.593 nan 8.240 nan 0.000 0.448 179 L N 2.988 123.813 121.223 -0.664 0.000 2.305 179 L HA 0.576 4.915 4.340 -0.002 0.000 0.284 179 L C -0.796 175.829 176.870 -0.408 0.000 1.013 179 L CA -0.398 53.996 54.840 -0.743 0.000 0.819 179 L CB 1.326 42.604 42.059 -1.303 0.000 1.227 179 L HN 0.677 nan 8.230 nan 0.000 0.417 180 T N 6.066 120.469 114.554 -0.252 0.000 2.792 180 T HA 0.632 4.981 4.350 -0.002 0.000 0.280 180 T C -0.161 174.478 174.700 -0.102 0.000 0.990 180 T CA -0.306 61.694 62.100 -0.166 0.000 0.960 180 T CB 1.472 70.266 68.868 -0.123 0.000 0.939 180 T HN 0.411 nan 8.240 nan 0.000 0.439 181 L N 1.504 122.688 121.223 -0.066 0.000 2.230 181 L HA 0.732 5.071 4.340 -0.002 0.000 0.255 181 L C 0.842 177.718 176.870 0.010 0.000 1.039 181 L CA -1.421 53.427 54.840 0.013 0.000 0.846 181 L CB 1.537 43.666 42.059 0.118 0.000 1.419 181 L HN 0.614 nan 8.230 nan 0.000 0.435 182 T N -3.404 111.179 114.554 0.048 0.000 2.847 182 T HA 0.182 4.531 4.350 -0.002 0.000 0.279 182 T C 0.794 175.538 174.700 0.073 0.000 0.984 182 T CA -0.548 61.574 62.100 0.035 0.000 0.988 182 T CB 1.422 70.313 68.868 0.038 0.000 1.040 182 T HN 0.754 nan 8.240 nan 0.000 0.528 183 K N 0.315 120.745 120.400 0.051 0.000 2.057 183 K HA -0.187 4.132 4.320 -0.002 0.000 0.207 183 K C 1.256 177.944 176.600 0.146 0.000 1.049 183 K CA 1.854 58.197 56.287 0.094 0.000 0.931 183 K CB -0.421 32.109 32.500 0.049 0.000 0.714 183 K HN 0.608 nan 8.250 nan 0.000 0.440 184 D N 0.858 121.314 120.400 0.093 0.000 2.117 184 D HA -0.181 4.458 4.640 -0.002 0.000 0.197 184 D C 1.915 178.268 176.300 0.087 0.000 0.987 184 D CA 1.504 55.549 54.000 0.075 0.000 0.829 184 D CB -0.099 40.728 40.800 0.045 0.000 0.961 184 D HN 0.478 nan 8.370 nan 0.000 0.460 185 E N -0.123 120.149 120.200 0.120 0.000 2.107 185 E HA -0.195 4.153 4.350 -0.002 0.000 0.191 185 E C 2.118 178.876 176.600 0.263 0.000 0.982 185 E CA 0.715 57.208 56.400 0.155 0.000 0.809 185 E CB -0.583 29.217 29.700 0.167 0.000 0.756 185 E HN 0.375 nan 8.360 nan 0.000 0.459 186 Y N 1.276 121.675 120.300 0.165 0.000 2.181 186 Y HA -0.075 4.474 4.550 -0.002 0.000 0.288 186 Y C 1.682 177.723 175.900 0.236 0.000 1.146 186 Y CA 2.095 60.338 58.100 0.237 0.000 1.164 186 Y CB -0.135 38.359 38.460 0.056 0.000 0.982 186 Y HN 0.101 nan 8.280 nan 0.000 0.515 187 E N -0.188 120.073 120.200 0.102 0.000 2.516 187 E HA -0.075 4.274 4.350 -0.002 0.000 0.199 187 E C 1.672 178.209 176.600 -0.104 0.000 1.069 187 E CA 0.100 56.484 56.400 -0.026 0.000 0.876 187 E CB 0.025 29.763 29.700 0.063 0.000 0.843 187 E HN 0.468 nan 8.360 nan 0.000 0.530 188 R N -0.809 119.583 120.500 -0.180 0.000 2.312 188 R HA 0.117 4.456 4.340 -0.002 0.000 0.205 188 R C -0.081 175.796 176.300 -0.704 0.000 0.904 188 R CA 0.216 56.072 56.100 -0.406 0.000 1.052 188 R CB 0.355 30.383 30.300 -0.454 0.000 1.014 188 R HN 0.184 nan 8.270 nan 0.000 0.503 189 H N -1.642 117.379 119.070 -0.083 0.000 2.797 189 H HA 0.325 4.879 4.556 -0.002 0.000 0.362 189 H C 0.245 175.466 175.328 -0.177 0.000 1.183 189 H CA -0.942 55.005 56.048 -0.169 0.000 1.197 189 H CB 1.324 30.906 29.762 -0.301 0.000 1.835 189 H HN -0.191 nan 8.280 nan 0.000 0.567 190 N N -0.514 118.127 118.700 -0.098 0.000 2.591 190 N HA 0.025 4.764 4.740 -0.002 0.000 0.200 190 N C 0.028 175.451 175.510 -0.144 0.000 1.040 190 N CA 0.320 53.318 53.050 -0.086 0.000 0.911 190 N CB 0.351 38.796 38.487 -0.069 0.000 1.259 190 N HN 0.318 nan 8.380 nan 0.000 0.438 191 S N -0.174 115.345 115.700 -0.300 0.000 2.475 191 S HA 0.541 5.010 4.470 -0.002 0.000 0.298 191 S C -1.581 172.625 174.600 -0.657 0.000 1.119 191 S CA -0.446 57.549 58.200 -0.343 0.000 1.085 191 S CB 0.217 63.287 63.200 -0.217 0.000 1.028 191 S HN 0.113 nan 8.310 nan 0.000 0.489 192 Y N 1.854 121.901 120.300 -0.423 0.000 2.361 192 Y HA 0.453 5.002 4.550 -0.001 0.000 0.337 192 Y C 0.354 176.119 175.900 -0.224 0.000 0.965 192 Y CA -0.632 57.281 58.100 -0.312 0.000 1.091 192 Y CB 2.371 40.550 38.460 -0.469 0.000 1.182 192 Y HN 0.474 nan 8.280 nan 0.000 0.450 193 T N 2.327 116.918 114.554 0.061 0.000 2.886 193 T HA 0.302 4.651 4.350 -0.002 0.000 0.292 193 T C -1.364 173.204 174.700 -0.219 0.000 1.012 193 T CA -0.563 61.507 62.100 -0.050 0.000 0.982 193 T CB 1.287 70.101 68.868 -0.090 0.000 1.018 193 T HN 0.723 nan 8.240 nan 0.000 0.451 194 c N 3.667 122.041 118.600 -0.377 0.000 2.264 194 c HA 0.664 5.233 4.570 -0.002 0.000 0.324 194 c C -0.051 173.810 174.090 -0.382 0.000 1.267 194 c CA -0.375 55.542 56.329 -0.686 0.000 1.618 194 c CB -0.798 41.318 42.510 -0.657 0.000 2.278 194 c HN 1.006 nan 8.230 nan 0.000 0.499 195 E N 4.001 123.985 120.200 -0.360 0.000 2.224 195 E HA 0.683 5.032 4.350 -0.002 0.000 0.265 195 E C -1.068 175.410 176.600 -0.204 0.000 0.878 195 E CA -0.330 55.941 56.400 -0.215 0.000 0.759 195 E CB 1.686 31.290 29.700 -0.159 0.000 1.164 195 E HN 0.878 nan 8.360 nan 0.000 0.414 196 A N 3.360 126.084 122.820 -0.159 0.000 2.343 196 A HA 0.542 4.861 4.320 -0.002 0.000 0.308 196 A C -0.721 176.809 177.584 -0.090 0.000 1.092 196 A CA -0.667 51.284 52.037 -0.143 0.000 0.751 196 A CB 1.594 20.489 19.000 -0.176 0.000 1.203 196 A HN 0.531 nan 8.150 nan 0.000 0.452 197 T N 2.992 117.505 114.554 -0.068 0.000 2.758 197 T HA 0.518 4.867 4.350 -0.002 0.000 0.285 197 T C -0.479 174.213 174.700 -0.013 0.000 0.981 197 T CA -0.149 61.929 62.100 -0.037 0.000 0.965 197 T CB 0.370 69.215 68.868 -0.038 0.000 0.927 197 T HN 0.703 nan 8.240 nan 0.000 0.448 198 H N 1.795 120.809 119.070 -0.094 0.000 2.821 198 H HA 0.354 4.909 4.556 -0.002 0.000 0.373 198 H C 0.632 175.938 175.328 -0.036 0.000 1.165 198 H CA -0.742 55.252 56.048 -0.090 0.000 1.154 198 H CB 1.730 31.407 29.762 -0.141 0.000 1.765 198 H HN 0.504 nan 8.280 nan 0.000 0.549 199 K N 0.701 120.644 120.400 -0.762 0.000 2.304 199 K HA -0.134 4.185 4.320 -0.002 0.000 0.204 199 K C 1.340 177.875 176.600 -0.108 0.000 1.044 199 K CA 2.062 58.108 56.287 -0.402 0.000 0.932 199 K CB 0.031 32.262 32.500 -0.448 0.000 0.735 199 K HN 0.631 nan 8.250 nan 0.000 0.468 200 T N -2.594 112.032 114.554 0.120 0.000 3.160 200 T HA 0.062 4.411 4.350 -0.002 0.000 0.257 200 T C 0.499 175.260 174.700 0.102 0.000 1.147 200 T CA -0.080 62.134 62.100 0.190 0.000 1.064 200 T CB 0.264 69.315 68.868 0.304 0.000 0.949 200 T HN -0.007 nan 8.240 nan 0.000 0.526 201 S N -0.560 115.174 115.700 0.058 0.000 2.611 201 S HA 0.423 4.892 4.470 -0.002 0.000 0.270 201 S C 0.881 175.485 174.600 0.007 0.000 1.131 201 S CA -0.032 58.187 58.200 0.031 0.000 0.826 201 S CB 1.062 64.283 63.200 0.036 0.000 1.095 201 S HN 0.350 nan 8.310 nan 0.000 0.461 202 T N 0.323 114.877 114.554 0.001 0.000 2.814 202 T HA 0.167 4.516 4.350 -0.002 0.000 0.254 202 T C 0.961 175.654 174.700 -0.011 0.000 1.037 202 T CA 0.991 63.086 62.100 -0.008 0.000 1.143 202 T CB -0.843 68.022 68.868 -0.006 0.000 0.866 202 T HN 0.867 nan 8.240 nan 0.000 0.431 203 S N 3.978 119.673 115.700 -0.008 0.000 2.565 203 S HA 0.477 4.945 4.470 -0.002 0.000 0.276 203 S C -2.400 172.190 174.600 -0.017 0.000 1.326 203 S CA -1.396 56.796 58.200 -0.013 0.000 1.045 203 S CB 0.474 63.667 63.200 -0.011 0.000 0.918 203 S HN 0.402 nan 8.310 nan 0.000 0.505 204 P HA 0.373 nan 4.420 nan 0.000 0.276 204 P C -0.624 176.651 177.300 -0.041 0.000 1.244 204 P CA -0.699 62.379 63.100 -0.038 0.000 0.801 204 P CB 0.585 32.253 31.700 -0.054 0.000 1.006 205 I N 1.128 121.669 120.570 -0.049 0.000 2.416 205 I HA 0.163 4.332 4.170 -0.002 0.000 0.288 205 I C 0.141 176.214 176.117 -0.074 0.000 1.051 205 I CA -0.533 60.737 61.300 -0.050 0.000 1.375 205 I CB 0.935 38.906 38.000 -0.049 0.000 1.407 205 I HN -0.003 nan 8.210 nan 0.000 0.516 206 V N 7.040 126.915 119.914 -0.065 0.000 2.495 206 V HA 0.494 4.613 4.120 -0.002 0.000 0.298 206 V C -0.133 175.919 176.094 -0.069 0.000 1.031 206 V CA -0.836 61.416 62.300 -0.080 0.000 0.871 206 V CB 1.758 33.540 31.823 -0.068 0.000 0.988 206 V HN 0.569 nan 8.190 nan 0.000 0.432 207 K N 2.979 123.327 120.400 -0.087 0.000 2.427 207 K HA 0.840 5.159 4.320 -0.002 0.000 0.252 207 K C -0.815 175.767 176.600 -0.031 0.000 0.931 207 K CA -0.416 55.839 56.287 -0.054 0.000 0.793 207 K CB 2.404 34.864 32.500 -0.066 0.000 1.211 207 K HN 0.922 nan 8.250 nan 0.000 0.426 208 S N 0.802 116.519 115.700 0.029 0.000 2.587 208 S HA 0.790 5.259 4.470 -0.002 0.000 0.269 208 S C -1.049 173.645 174.600 0.157 0.000 1.154 208 S CA -1.104 57.121 58.200 0.042 0.000 0.824 208 S CB 1.089 64.260 63.200 -0.049 0.000 1.118 208 S HN 0.515 nan 8.310 nan 0.000 0.462 209 F N -0.719 119.287 119.950 0.092 0.000 2.631 209 F HA 0.794 5.320 4.527 -0.001 0.000 0.308 209 F C -1.012 174.874 175.800 0.142 0.000 1.097 209 F CA -1.026 57.029 58.000 0.091 0.000 0.952 209 F CB 1.139 40.190 39.000 0.084 0.000 1.307 209 F HN 0.690 nan 8.300 nan 0.000 0.450 210 N N 1.530 120.351 118.700 0.201 0.000 2.430 210 N HA 0.415 5.154 4.740 -0.002 0.000 0.292 210 N C -0.267 175.420 175.510 0.295 0.000 1.051 210 N CA -0.640 52.482 53.050 0.119 0.000 0.917 210 N CB 1.303 39.834 38.487 0.074 0.000 1.164 210 N HN 0.679 nan 8.380 nan 0.000 0.484 211 R N 0.000 120.646 120.500 0.243 0.000 2.786 211 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 211 R CA 0.000 56.252 56.100 0.253 0.000 0.921 211 R CB 0.000 30.341 30.300 0.068 0.000 0.687 211 R HN 0.000 nan 8.270 nan 0.000 0.535