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 2e7f_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLIIGERING MFGDIKRAIQ ERDPAPVQEW ARRQEEGGAR ALDLNVGPAV DATA SEQUENCE QDKVSAMEWL VEVTQEVSNL TLCLDSTNIK AIEAGLKKCK NRAMINSTNA DATA SEQUENCE EREKVEKLFP LAVEHGAALI GLTMNKTGIP KDSDTRLAFA MELVAAADEF DATA SEQUENCE GLPMEDLYID PLILPANVAQ DHAPEVLKTL QQIKMLADPA PKTVLGLSNV DATA SEQUENCE SQNCQNRPLI NRTFLAMAMA CGLDAAIADA CDEALIETAA TAEILLNQTV DATA SEQUENCE YCDSFVKMFK TR 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.452 176.300 0.254 0.000 1.140 1 M CA 0.000 55.438 55.300 0.231 0.000 0.988 1 M CB 0.000 32.733 32.600 0.221 0.000 1.302 2 L N 6.374 127.702 121.223 0.176 0.000 2.260 2 L HA 0.706 5.046 4.340 -0.000 0.000 0.289 2 L C -1.349 175.595 176.870 0.123 0.000 1.057 2 L CA -0.116 54.800 54.840 0.126 0.000 0.811 2 L CB 0.504 42.629 42.059 0.110 0.000 1.184 2 L HN 0.678 nan 8.230 nan 0.000 0.429 3 I N 6.945 127.592 120.570 0.127 0.000 2.342 3 I HA 0.258 4.428 4.170 -0.000 0.000 0.291 3 I C 0.062 176.206 176.117 0.046 0.000 1.010 3 I CA -0.196 61.170 61.300 0.111 0.000 1.308 3 I CB 1.080 39.178 38.000 0.164 0.000 1.400 3 I HN 0.580 nan 8.210 nan 0.000 0.488 4 I N 5.572 126.155 120.570 0.022 0.000 2.330 4 I HA 0.268 4.438 4.170 -0.000 0.000 0.286 4 I C 1.030 177.142 176.117 -0.009 0.000 1.025 4 I CA -0.528 60.763 61.300 -0.014 0.000 1.197 4 I CB 1.356 39.329 38.000 -0.046 0.000 1.358 4 I HN 0.624 nan 8.210 nan 0.000 0.467 5 G N 4.710 113.504 108.800 -0.011 0.000 2.265 5 G HA2 -0.023 3.937 3.960 -0.000 0.000 0.240 5 G HA3 -0.023 3.937 3.960 -0.000 0.000 0.240 5 G C 0.814 175.683 174.900 -0.050 0.000 1.270 5 G CA -0.203 44.883 45.100 -0.023 0.000 0.901 5 G HN 0.923 nan 8.290 nan 0.000 0.507 6 E N 1.693 121.852 120.200 -0.068 0.000 2.460 6 E HA 0.056 4.405 4.350 -0.000 0.000 0.200 6 E C 2.027 178.556 176.600 -0.118 0.000 1.011 6 E CA -0.483 55.886 56.400 -0.052 0.000 0.912 6 E CB 0.148 29.847 29.700 -0.002 0.000 0.953 6 E HN 0.359 nan 8.360 nan 0.000 0.494 7 R N 1.716 122.024 120.500 -0.320 0.000 2.115 7 R HA 0.110 4.450 4.340 -0.000 0.000 0.230 7 R C 0.968 176.903 176.300 -0.608 0.000 1.111 7 R CA 0.738 56.382 56.100 -0.760 0.000 0.976 7 R CB -0.447 29.116 30.300 -1.229 0.000 0.870 7 R HN 0.231 nan 8.270 nan 0.000 0.445 8 I N 1.905 122.291 120.570 -0.306 0.000 2.532 8 I HA 0.025 4.195 4.170 -0.000 0.000 0.302 8 I C -0.016 176.085 176.117 -0.027 0.000 1.176 8 I CA 0.067 61.280 61.300 -0.144 0.000 1.975 8 I CB -0.754 37.211 38.000 -0.058 0.000 1.536 8 I HN 0.106 nan 8.210 nan 0.000 0.919 9 N N 2.685 121.419 118.700 0.055 0.000 2.352 9 N HA 0.226 4.966 4.740 -0.000 0.000 0.291 9 N C 0.854 176.466 175.510 0.171 0.000 1.040 9 N CA -0.362 52.772 53.050 0.139 0.000 0.864 9 N CB 2.299 40.905 38.487 0.199 0.000 1.440 9 N HN 0.344 nan 8.380 nan 0.000 0.483 10 G N 2.655 111.508 108.800 0.088 0.000 2.535 10 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.218 10 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.218 10 G C 1.426 176.346 174.900 0.033 0.000 1.122 10 G CA 0.980 46.123 45.100 0.071 0.000 0.769 10 G HN 0.749 nan 8.290 nan 0.000 0.549 11 M N -1.394 118.190 119.600 -0.027 0.000 2.296 11 M HA 0.307 4.787 4.480 -0.000 0.000 0.265 11 M C 0.201 176.378 176.300 -0.206 0.000 1.064 11 M CA 0.542 55.748 55.300 -0.156 0.000 1.109 11 M CB -0.197 32.239 32.600 -0.274 0.000 1.396 11 M HN -0.081 nan 8.290 nan 0.000 0.430 12 F N 1.911 121.832 119.950 -0.048 0.000 2.456 12 F HA 0.399 4.926 4.527 -0.000 0.000 0.358 12 F C 1.810 177.606 175.800 -0.006 0.000 1.095 12 F CA 0.256 58.230 58.000 -0.043 0.000 1.216 12 F CB 0.778 39.721 39.000 -0.094 0.000 1.125 12 F HN 0.141 nan 8.300 nan 0.000 0.549 13 G N 2.194 111.099 108.800 0.175 0.000 2.505 13 G HA2 -0.354 3.605 3.960 -0.000 0.000 0.220 13 G HA3 -0.354 3.605 3.960 -0.000 0.000 0.220 13 G C 1.381 176.362 174.900 0.135 0.000 1.145 13 G CA 1.232 46.404 45.100 0.120 0.000 0.761 13 G HN 0.733 nan 8.290 nan 0.000 0.571 14 D N 0.945 121.451 120.400 0.178 0.000 2.117 14 D HA -0.115 4.524 4.640 -0.000 0.000 0.198 14 D C 2.310 178.715 176.300 0.175 0.000 0.982 14 D CA 0.612 54.718 54.000 0.176 0.000 0.828 14 D CB -0.515 40.426 40.800 0.235 0.000 0.967 14 D HN 0.303 nan 8.370 nan 0.000 0.464 15 I N 0.902 121.580 120.570 0.179 0.000 2.315 15 I HA -0.150 4.020 4.170 -0.000 0.000 0.248 15 I C 2.423 178.625 176.117 0.141 0.000 1.117 15 I CA 0.808 62.209 61.300 0.168 0.000 1.404 15 I CB -0.959 37.124 38.000 0.138 0.000 1.071 15 I HN 0.133 nan 8.210 nan 0.000 0.419 16 K N 0.737 121.204 120.400 0.112 0.000 2.063 16 K HA -0.209 4.111 4.320 -0.000 0.000 0.208 16 K C 2.426 179.054 176.600 0.046 0.000 1.048 16 K CA 1.195 57.522 56.287 0.066 0.000 0.928 16 K CB 0.015 32.543 32.500 0.046 0.000 0.713 16 K HN 0.024 nan 8.250 nan 0.000 0.442 17 R N 0.467 121.002 120.500 0.060 0.000 2.066 17 R HA -0.064 4.276 4.340 -0.000 0.000 0.232 17 R C 2.160 178.479 176.300 0.032 0.000 1.131 17 R CA 1.530 57.654 56.100 0.039 0.000 0.955 17 R CB -0.626 29.707 30.300 0.055 0.000 0.851 17 R HN 0.343 nan 8.270 nan 0.000 0.432 18 A N 0.903 123.776 122.820 0.088 0.000 1.902 18 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 18 A C 2.356 179.942 177.584 0.003 0.000 1.181 18 A CA 1.343 53.457 52.037 0.129 0.000 0.623 18 A CB -0.492 18.664 19.000 0.260 0.000 0.818 18 A HN 0.298 nan 8.150 nan 0.000 0.443 19 I N -0.994 119.579 120.570 0.004 0.000 2.163 19 I HA -0.266 3.904 4.170 -0.000 0.000 0.240 19 I C 2.783 178.704 176.117 -0.327 0.000 1.081 19 I CA 1.800 62.981 61.300 -0.199 0.000 1.353 19 I CB -0.309 37.701 38.000 0.015 0.000 1.054 19 I HN 0.407 nan 8.210 nan 0.000 0.407 20 Q N 1.158 120.860 119.800 -0.163 0.000 2.084 20 Q HA -0.215 4.125 4.340 -0.000 0.000 0.202 20 Q C 1.721 177.613 176.000 -0.181 0.000 0.978 20 Q CA 1.683 57.397 55.803 -0.150 0.000 0.844 20 Q CB -0.033 28.659 28.738 -0.077 0.000 0.898 20 Q HN 0.383 nan 8.270 nan 0.000 0.426 21 E N 0.014 120.117 120.200 -0.161 0.000 2.479 21 E HA 0.079 4.429 4.350 -0.000 0.000 0.193 21 E C -0.232 176.245 176.600 -0.205 0.000 1.049 21 E CA -0.026 56.292 56.400 -0.137 0.000 0.870 21 E CB 0.329 29.993 29.700 -0.061 0.000 0.944 21 E HN 0.174 nan 8.360 nan 0.000 0.492 22 R N 1.894 122.139 120.500 -0.426 0.000 3.205 22 R HA -0.165 4.175 4.340 -0.000 0.000 0.249 22 R C -0.589 175.669 176.300 -0.070 0.000 0.937 22 R CA 0.544 56.235 56.100 -0.683 0.000 0.641 22 R CB -2.335 27.611 30.300 -0.590 0.000 1.114 22 R HN 0.193 nan 8.270 nan 0.000 0.451 23 D N 0.099 120.565 120.400 0.110 0.000 2.454 23 D HA 0.331 4.971 4.640 -0.000 0.000 0.225 23 D C -1.477 175.087 176.300 0.439 0.000 1.081 23 D CA -2.495 51.651 54.000 0.243 0.000 0.864 23 D CB 1.268 42.147 40.800 0.131 0.000 1.040 23 D HN -0.023 nan 8.370 nan 0.000 0.517 24 P HA -0.120 nan 4.420 nan 0.000 0.216 24 P C 1.157 178.512 177.300 0.092 0.000 1.150 24 P CA 1.397 64.609 63.100 0.187 0.000 0.837 24 P CB 0.216 31.966 31.700 0.084 0.000 0.786 25 A N 0.453 123.328 122.820 0.091 0.000 1.870 25 A HA -0.210 4.110 4.320 -0.000 0.000 0.219 25 A C 0.077 177.684 177.584 0.037 0.000 1.224 25 A CA 2.802 54.865 52.037 0.043 0.000 0.650 25 A CB -2.449 16.573 19.000 0.035 0.000 0.836 25 A HN 0.212 nan 8.150 nan 0.000 0.454 26 P HA -0.119 nan 4.420 nan 0.000 0.215 26 P C 1.636 179.037 177.300 0.167 0.000 1.157 26 P CA 1.638 64.799 63.100 0.101 0.000 0.874 26 P CB -0.190 31.612 31.700 0.170 0.000 0.790 27 V N -0.225 119.790 119.914 0.169 0.000 2.295 27 V HA -0.274 3.846 4.120 -0.000 0.000 0.246 27 V C 2.458 178.598 176.094 0.076 0.000 1.049 27 V CA 1.870 64.254 62.300 0.140 0.000 1.024 27 V CB -1.373 30.466 31.823 0.027 0.000 0.648 27 V HN 0.188 nan 8.190 nan 0.000 0.447 28 Q N -0.434 119.369 119.800 0.004 0.000 2.167 28 Q HA -0.239 4.101 4.340 -0.000 0.000 0.202 28 Q C 2.285 178.274 176.000 -0.018 0.000 0.970 28 Q CA 1.505 57.293 55.803 -0.025 0.000 0.855 28 Q CB -0.163 28.545 28.738 -0.050 0.000 0.911 28 Q HN 0.587 nan 8.270 nan 0.000 0.438 29 E N 0.309 120.482 120.200 -0.045 0.000 2.106 29 E HA -0.167 4.183 4.350 -0.000 0.000 0.192 29 E C 1.251 177.767 176.600 -0.140 0.000 0.984 29 E CA 1.239 57.558 56.400 -0.136 0.000 0.806 29 E CB -0.209 29.349 29.700 -0.237 0.000 0.750 29 E HN 0.402 nan 8.360 nan 0.000 0.458 30 W N 0.110 121.378 121.300 -0.053 0.000 2.436 30 W HA 0.024 4.684 4.660 -0.000 0.000 0.284 30 W C 2.304 178.784 176.519 -0.064 0.000 1.225 30 W CA 0.847 58.151 57.345 -0.067 0.000 1.271 30 W CB -0.113 29.297 29.460 -0.084 0.000 1.114 30 W HN 0.157 nan 8.180 nan 0.000 0.559 31 A N 0.687 123.608 122.820 0.168 0.000 1.877 31 A HA -0.192 4.128 4.320 -0.000 0.000 0.216 31 A C 1.926 179.539 177.584 0.047 0.000 1.186 31 A CA 1.595 53.678 52.037 0.076 0.000 0.620 31 A CB -0.688 18.323 19.000 0.017 0.000 0.822 31 A HN 0.263 nan 8.150 nan 0.000 0.443 32 R N -0.753 119.757 120.500 0.017 0.000 2.075 32 R HA -0.068 4.272 4.340 -0.000 0.000 0.232 32 R C 2.487 178.789 176.300 0.003 0.000 1.126 32 R CA 1.451 57.547 56.100 -0.007 0.000 0.963 32 R CB -0.315 29.964 30.300 -0.035 0.000 0.858 32 R HN 0.483 nan 8.270 nan 0.000 0.435 33 R N 0.754 121.257 120.500 0.005 0.000 2.081 33 R HA -0.162 4.178 4.340 -0.000 0.000 0.235 33 R C 2.379 178.731 176.300 0.087 0.000 1.131 33 R CA 1.599 57.709 56.100 0.016 0.000 0.960 33 R CB -0.211 30.059 30.300 -0.049 0.000 0.856 33 R HN 0.381 nan 8.270 nan 0.000 0.436 34 Q N 0.174 120.057 119.800 0.139 0.000 2.079 34 Q HA -0.188 4.152 4.340 -0.000 0.000 0.200 34 Q C 2.040 178.076 176.000 0.062 0.000 0.974 34 Q CA 1.283 57.153 55.803 0.112 0.000 0.840 34 Q CB -0.033 28.765 28.738 0.100 0.000 0.898 34 Q HN 0.422 nan 8.270 nan 0.000 0.430 35 E N 1.197 121.420 120.200 0.039 0.000 2.072 35 E HA -0.208 4.142 4.350 -0.000 0.000 0.191 35 E C 1.598 178.206 176.600 0.013 0.000 0.985 35 E CA 0.917 57.325 56.400 0.014 0.000 0.801 35 E CB 0.171 29.870 29.700 -0.002 0.000 0.750 35 E HN 0.356 nan 8.360 nan 0.000 0.452 36 E N -0.537 119.673 120.200 0.016 0.000 2.153 36 E HA -0.133 4.217 4.350 -0.000 0.000 0.194 36 E C 1.958 178.576 176.600 0.030 0.000 0.988 36 E CA 0.769 57.175 56.400 0.011 0.000 0.811 36 E CB -0.117 29.584 29.700 0.001 0.000 0.746 36 E HN 0.377 nan 8.360 nan 0.000 0.466 37 G N -0.052 108.778 108.800 0.049 0.000 2.484 37 G HA2 0.008 3.968 3.960 -0.000 0.000 0.218 37 G HA3 0.008 3.968 3.960 -0.000 0.000 0.218 37 G C 1.101 176.061 174.900 0.100 0.000 1.130 37 G CA 0.639 45.782 45.100 0.071 0.000 0.784 37 G HN 0.440 nan 8.290 nan 0.000 0.543 38 G N -1.729 107.120 108.800 0.081 0.000 2.273 38 G HA2 0.246 4.206 3.960 -0.000 0.000 0.162 38 G HA3 0.246 4.206 3.960 -0.000 0.000 0.162 38 G C 0.428 175.360 174.900 0.053 0.000 1.006 38 G CA 0.134 45.289 45.100 0.092 0.000 0.704 38 G HN 1.109 nan 8.290 nan 0.000 0.487 39 A N 0.306 123.158 122.820 0.054 0.000 2.445 39 A HA 0.700 5.020 4.320 -0.000 0.000 0.242 39 A C 1.199 178.775 177.584 -0.013 0.000 1.075 39 A CA 0.316 52.372 52.037 0.033 0.000 0.777 39 A CB 0.334 19.354 19.000 0.033 0.000 1.013 39 A HN 0.209 nan 8.150 nan 0.000 0.493 40 R N 0.006 120.491 120.500 -0.025 0.000 2.535 40 R HA 0.456 4.795 4.340 -0.000 0.000 0.323 40 R C -0.283 175.994 176.300 -0.038 0.000 0.979 40 R CA 0.790 56.863 56.100 -0.044 0.000 1.120 40 R CB 0.156 30.416 30.300 -0.067 0.000 1.306 40 R HN 0.877 nan 8.270 nan 0.000 0.540 41 A N 0.638 123.438 122.820 -0.034 0.000 2.594 41 A HA 0.710 5.030 4.320 -0.000 0.000 0.295 41 A C -1.470 176.090 177.584 -0.040 0.000 1.071 41 A CA -0.603 51.406 52.037 -0.047 0.000 0.685 41 A CB 1.398 20.355 19.000 -0.071 0.000 1.285 41 A HN 0.104 nan 8.150 nan 0.000 0.405 42 L N 1.515 122.710 121.223 -0.046 0.000 2.376 42 L HA 0.424 4.764 4.340 -0.000 0.000 0.275 42 L C -0.854 175.985 176.870 -0.051 0.000 0.987 42 L CA -0.723 54.092 54.840 -0.042 0.000 0.828 42 L CB 1.933 43.971 42.059 -0.034 0.000 1.249 42 L HN 0.836 nan 8.230 nan 0.000 0.409 43 D N 3.375 123.745 120.400 -0.050 0.000 2.350 43 D HA 0.454 5.094 4.640 -0.000 0.000 0.249 43 D C -0.924 175.352 176.300 -0.039 0.000 1.119 43 D CA 0.152 54.123 54.000 -0.048 0.000 0.886 43 D CB 0.934 41.710 40.800 -0.040 0.000 1.195 43 D HN 0.318 nan 8.370 nan 0.000 0.437 44 L N 4.224 125.426 121.223 -0.034 0.000 2.372 44 L HA 0.402 4.742 4.340 -0.000 0.000 0.273 44 L C -0.411 176.456 176.870 -0.006 0.000 0.989 44 L CA -0.812 54.017 54.840 -0.019 0.000 0.841 44 L CB 1.326 43.369 42.059 -0.025 0.000 1.225 44 L HN 0.395 nan 8.230 nan 0.000 0.414 45 N N 2.012 120.718 118.700 0.011 0.000 2.346 45 N HA 0.212 4.952 4.740 -0.000 0.000 0.289 45 N C 0.441 175.974 175.510 0.038 0.000 1.027 45 N CA -0.412 52.647 53.050 0.015 0.000 0.864 45 N CB 2.756 41.249 38.487 0.010 0.000 1.370 45 N HN 0.389 nan 8.380 nan 0.000 0.481 46 V N 1.102 121.038 119.914 0.038 0.000 3.041 46 V HA 0.357 4.477 4.120 -0.000 0.000 0.260 46 V C 1.036 177.152 176.094 0.037 0.000 1.105 46 V CA 0.946 63.279 62.300 0.055 0.000 1.125 46 V CB -1.354 30.501 31.823 0.053 0.000 0.730 46 V HN 0.872 nan 8.190 nan 0.000 0.479 47 G N 1.014 109.824 108.800 0.017 0.000 2.758 47 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.686 47 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.686 47 G C -1.317 173.579 174.900 -0.008 0.000 1.389 47 G CA -0.089 45.012 45.100 0.001 0.000 0.845 47 G HN 0.377 nan 8.290 nan 0.000 0.572 48 P HA 0.161 nan 4.420 nan 0.000 0.235 48 P C 1.765 179.054 177.300 -0.018 0.000 1.177 48 P CA 1.528 64.616 63.100 -0.020 0.000 0.785 48 P CB 0.220 31.903 31.700 -0.027 0.000 0.885 49 A N 0.839 123.649 122.820 -0.017 0.000 1.858 49 A HA -0.056 4.264 4.320 -0.000 0.000 0.216 49 A C 1.391 178.964 177.584 -0.019 0.000 1.190 49 A CA 0.783 52.809 52.037 -0.017 0.000 0.617 49 A CB -1.394 17.597 19.000 -0.015 0.000 0.827 49 A HN 0.165 nan 8.150 nan 0.000 0.443 50 V N 1.366 121.270 119.914 -0.018 0.000 2.694 50 V HA 0.000 4.120 4.120 -0.000 0.000 0.306 50 V C 1.533 177.613 176.094 -0.024 0.000 1.054 50 V CA 0.973 63.257 62.300 -0.026 0.000 1.161 50 V CB 1.057 32.863 31.823 -0.027 0.000 0.916 50 V HN 0.869 nan 8.190 nan 0.000 0.490 51 Q N 4.494 124.277 119.800 -0.029 0.000 2.020 51 Q HA -0.071 4.269 4.340 -0.000 0.000 0.198 51 Q C 0.867 176.854 176.000 -0.021 0.000 0.974 51 Q CA 1.806 57.594 55.803 -0.024 0.000 0.829 51 Q CB -0.230 28.492 28.738 -0.026 0.000 0.894 51 Q HN 0.746 nan 8.270 nan 0.000 0.433 52 D N 0.268 120.653 120.400 -0.025 0.000 2.468 52 D HA 0.109 4.749 4.640 -0.000 0.000 0.218 52 D C -0.153 176.141 176.300 -0.010 0.000 1.155 52 D CA -0.079 53.910 54.000 -0.018 0.000 0.924 52 D CB 0.677 41.463 40.800 -0.022 0.000 1.029 52 D HN 0.310 nan 8.370 nan 0.000 0.515 53 K N 1.623 122.020 120.400 -0.004 0.000 2.296 53 K HA -0.004 4.316 4.320 -0.000 0.000 0.200 53 K C 1.732 178.341 176.600 0.014 0.000 1.048 53 K CA 0.380 56.670 56.287 0.005 0.000 0.966 53 K CB 0.568 33.068 32.500 -0.000 0.000 0.754 53 K HN 0.234 nan 8.250 nan 0.000 0.466 54 V N 1.425 121.345 119.914 0.010 0.000 2.323 54 V HA -0.216 3.904 4.120 -0.000 0.000 0.244 54 V C 2.396 178.509 176.094 0.031 0.000 1.041 54 V CA 2.185 64.494 62.300 0.015 0.000 1.025 54 V CB -0.354 31.474 31.823 0.008 0.000 0.656 54 V HN 0.393 nan 8.190 nan 0.000 0.451 55 S N 1.031 116.749 115.700 0.031 0.000 2.447 55 S HA -0.042 4.428 4.470 -0.000 0.000 0.233 55 S C 1.997 176.654 174.600 0.094 0.000 1.006 55 S CA 1.131 59.362 58.200 0.051 0.000 0.957 55 S CB -0.340 62.875 63.200 0.025 0.000 0.773 55 S HN 0.531 nan 8.310 nan 0.000 0.507 56 A N 1.613 124.477 122.820 0.074 0.000 1.929 56 A HA 0.151 4.471 4.320 -0.000 0.000 0.216 56 A C 2.188 179.890 177.584 0.196 0.000 1.176 56 A CA 1.587 53.699 52.037 0.124 0.000 0.628 56 A CB -0.678 18.358 19.000 0.060 0.000 0.816 56 A HN 0.541 nan 8.150 nan 0.000 0.444 57 M N 0.382 120.049 119.600 0.113 0.000 2.132 57 M HA -0.085 4.395 4.480 -0.000 0.000 0.263 57 M C 1.672 178.021 176.300 0.082 0.000 1.065 57 M CA 1.947 57.297 55.300 0.083 0.000 1.122 57 M CB -0.592 32.027 32.600 0.033 0.000 1.365 57 M HN 0.512 nan 8.290 nan 0.000 0.411 58 E N -1.471 118.783 120.200 0.090 0.000 2.110 58 E HA -0.258 4.092 4.350 -0.000 0.000 0.193 58 E C 1.729 178.392 176.600 0.106 0.000 0.988 58 E CA 1.561 58.005 56.400 0.073 0.000 0.804 58 E CB -0.522 29.223 29.700 0.075 0.000 0.745 58 E HN 0.746 nan 8.360 nan 0.000 0.458 59 W N 1.460 122.755 121.300 -0.008 0.000 2.381 59 W HA -0.110 4.550 4.660 -0.000 0.000 0.301 59 W C 1.732 178.250 176.519 -0.001 0.000 1.205 59 W CA 1.136 58.479 57.345 -0.003 0.000 1.285 59 W CB -0.225 29.235 29.460 -0.000 0.000 1.133 59 W HN -0.054 nan 8.180 nan 0.000 0.521 60 L N -0.326 120.926 121.223 0.049 0.000 2.046 60 L HA -0.258 4.081 4.340 -0.000 0.000 0.208 60 L C 2.270 179.016 176.870 -0.206 0.000 1.077 60 L CA 1.338 56.091 54.840 -0.146 0.000 0.747 60 L CB -1.233 40.851 42.059 0.041 0.000 0.896 60 L HN -0.131 nan 8.230 nan 0.000 0.432 61 V N -0.193 119.653 119.914 -0.114 0.000 2.343 61 V HA -0.269 3.851 4.120 -0.000 0.000 0.247 61 V C 2.349 178.355 176.094 -0.147 0.000 1.051 61 V CA 1.766 64.002 62.300 -0.107 0.000 1.036 61 V CB -0.396 31.389 31.823 -0.064 0.000 0.654 61 V HN 0.459 nan 8.190 nan 0.000 0.451 62 E N 0.193 120.289 120.200 -0.173 0.000 2.031 62 E HA -0.193 4.157 4.350 -0.000 0.000 0.193 62 E C 2.237 178.685 176.600 -0.254 0.000 0.994 62 E CA 1.843 58.136 56.400 -0.179 0.000 0.800 62 E CB -0.302 29.313 29.700 -0.140 0.000 0.752 62 E HN 0.630 nan 8.360 nan 0.000 0.447 63 V N -0.869 118.774 119.914 -0.452 0.000 2.515 63 V HA -0.161 3.959 4.120 -0.000 0.000 0.250 63 V C 2.030 177.955 176.094 -0.281 0.000 1.058 63 V CA 1.933 63.968 62.300 -0.441 0.000 1.064 63 V CB -0.766 30.594 31.823 -0.773 0.000 0.675 63 V HN 0.116 nan 8.190 nan 0.000 0.461 64 T N 2.001 116.404 114.554 -0.251 0.000 2.732 64 T HA -0.166 4.184 4.350 -0.000 0.000 0.261 64 T C 1.877 176.512 174.700 -0.109 0.000 1.040 64 T CA 1.975 63.984 62.100 -0.152 0.000 1.145 64 T CB -0.384 68.410 68.868 -0.123 0.000 0.866 64 T HN 0.866 nan 8.240 nan 0.000 0.427 65 Q N 1.070 120.808 119.800 -0.105 0.000 2.500 65 Q HA 0.018 4.358 4.340 -0.000 0.000 0.213 65 Q C 1.851 177.808 176.000 -0.070 0.000 0.974 65 Q CA 0.994 56.752 55.803 -0.076 0.000 0.918 65 Q CB -0.252 28.446 28.738 -0.066 0.000 0.980 65 Q HN 0.569 nan 8.270 nan 0.000 0.505 66 E N 1.275 121.423 120.200 -0.087 0.000 2.274 66 E HA -0.109 4.241 4.350 -0.000 0.000 0.194 66 E C 1.432 177.996 176.600 -0.060 0.000 0.996 66 E CA 1.272 57.628 56.400 -0.073 0.000 0.840 66 E CB 0.463 30.110 29.700 -0.089 0.000 0.772 66 E HN 0.423 nan 8.360 nan 0.000 0.491 67 V N -2.977 116.900 119.914 -0.063 0.000 3.432 67 V HA 0.359 4.479 4.120 -0.000 0.000 0.298 67 V C 0.168 176.236 176.094 -0.042 0.000 1.464 67 V CA -0.165 62.105 62.300 -0.049 0.000 1.046 67 V CB 1.009 32.802 31.823 -0.050 0.000 0.887 67 V HN 0.054 nan 8.190 nan 0.000 0.441 68 S N 0.376 116.049 115.700 -0.045 0.000 2.547 68 S HA 0.508 4.978 4.470 -0.000 0.000 0.281 68 S C -0.143 174.434 174.600 -0.038 0.000 1.118 68 S CA -0.417 57.760 58.200 -0.038 0.000 0.947 68 S CB 1.682 64.860 63.200 -0.036 0.000 1.053 68 S HN 0.437 nan 8.310 nan 0.000 0.482 69 N N 2.317 120.997 118.700 -0.033 0.000 2.230 69 N HA 0.201 4.941 4.740 -0.000 0.000 0.202 69 N C -0.624 174.867 175.510 -0.032 0.000 1.119 69 N CA -0.251 52.780 53.050 -0.031 0.000 0.851 69 N CB 0.140 38.611 38.487 -0.027 0.000 0.990 69 N HN 0.330 nan 8.380 nan 0.000 0.497 70 L N 1.213 122.416 121.223 -0.034 0.000 2.461 70 L HA 0.079 4.418 4.340 -0.000 0.000 0.272 70 L C 0.792 177.639 176.870 -0.039 0.000 1.197 70 L CA 0.523 55.342 54.840 -0.035 0.000 0.836 70 L CB 0.403 42.442 42.059 -0.033 0.000 1.105 70 L HN 0.016 nan 8.230 nan 0.000 0.477 71 T N 4.295 118.824 114.554 -0.041 0.000 2.902 71 T HA 0.212 4.562 4.350 -0.000 0.000 0.301 71 T C 0.166 174.832 174.700 -0.056 0.000 1.012 71 T CA -0.074 61.998 62.100 -0.047 0.000 1.151 71 T CB -0.170 68.667 68.868 -0.052 0.000 0.946 71 T HN 0.246 nan 8.240 nan 0.000 0.542 72 L N 2.918 124.106 121.223 -0.059 0.000 2.275 72 L HA 0.376 4.716 4.340 -0.000 0.000 0.288 72 L C 0.417 177.242 176.870 -0.076 0.000 1.046 72 L CA -0.781 54.021 54.840 -0.064 0.000 0.805 72 L CB 1.127 43.149 42.059 -0.062 0.000 1.193 72 L HN 0.709 nan 8.230 nan 0.000 0.426 73 C N 6.388 125.640 119.300 -0.079 0.000 2.176 73 C HA 0.381 4.841 4.460 -0.000 0.000 0.329 73 C C 0.482 175.426 174.990 -0.075 0.000 1.113 73 C CA -0.788 58.175 59.018 -0.092 0.000 1.562 73 C CB -1.106 26.573 27.740 -0.103 0.000 2.040 73 C HN 0.641 nan 8.230 nan 0.000 0.460 74 L N 5.624 126.801 121.223 -0.077 0.000 2.407 74 L HA 0.231 4.571 4.340 -0.000 0.000 0.282 74 L C 0.313 177.147 176.870 -0.060 0.000 1.110 74 L CA 0.366 55.167 54.840 -0.065 0.000 0.863 74 L CB -0.047 41.967 42.059 -0.074 0.000 1.207 74 L HN 0.607 nan 8.230 nan 0.000 0.454 75 D N 3.042 123.415 120.400 -0.045 0.000 2.456 75 D HA 0.343 4.983 4.640 -0.000 0.000 0.219 75 D C -0.616 175.665 176.300 -0.031 0.000 1.126 75 D CA 0.277 54.254 54.000 -0.039 0.000 0.890 75 D CB 1.011 41.792 40.800 -0.031 0.000 1.025 75 D HN 0.433 nan 8.370 nan 0.000 0.511 76 S N 1.434 117.113 115.700 -0.035 0.000 2.543 76 S HA 0.274 4.744 4.470 -0.000 0.000 0.274 76 S C 0.740 175.320 174.600 -0.032 0.000 1.149 76 S CA -0.320 57.862 58.200 -0.029 0.000 0.866 76 S CB 0.989 64.174 63.200 -0.025 0.000 1.111 76 S HN 0.332 nan 8.310 nan 0.000 0.457 77 T N 0.170 114.707 114.554 -0.028 0.000 3.065 77 T HA 0.198 4.548 4.350 -0.000 0.000 0.252 77 T C 0.529 175.214 174.700 -0.025 0.000 1.099 77 T CA 0.111 62.194 62.100 -0.028 0.000 1.063 77 T CB -0.345 68.507 68.868 -0.027 0.000 0.948 77 T HN 0.432 nan 8.240 nan 0.000 0.506 78 N N 1.911 120.597 118.700 -0.023 0.000 2.415 78 N HA 0.125 4.865 4.740 -0.000 0.000 0.246 78 N C 1.064 176.561 175.510 -0.023 0.000 1.078 78 N CA -0.528 52.510 53.050 -0.019 0.000 0.942 78 N CB 0.460 38.938 38.487 -0.015 0.000 1.140 78 N HN 0.054 nan 8.380 nan 0.000 0.501 79 I N 3.580 124.137 120.570 -0.022 0.000 2.264 79 I HA -0.272 3.898 4.170 -0.000 0.000 0.248 79 I C 1.824 177.928 176.117 -0.022 0.000 1.111 79 I CA 1.219 62.504 61.300 -0.024 0.000 1.382 79 I CB -0.603 37.386 38.000 -0.019 0.000 1.060 79 I HN 0.538 nan 8.210 nan 0.000 0.418 80 K N 1.053 121.445 120.400 -0.014 0.000 2.057 80 K HA -0.096 4.224 4.320 -0.000 0.000 0.207 80 K C 2.279 178.870 176.600 -0.014 0.000 1.049 80 K CA 1.528 57.809 56.287 -0.010 0.000 0.931 80 K CB -0.231 32.266 32.500 -0.004 0.000 0.714 80 K HN 0.310 nan 8.250 nan 0.000 0.440 81 A N 1.620 124.431 122.820 -0.015 0.000 1.902 81 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 81 A C 2.080 179.646 177.584 -0.030 0.000 1.181 81 A CA 1.206 53.234 52.037 -0.015 0.000 0.623 81 A CB -0.447 18.546 19.000 -0.010 0.000 0.818 81 A HN 0.101 nan 8.150 nan 0.000 0.443 82 I N -0.027 120.518 120.570 -0.043 0.000 2.179 82 I HA -0.211 3.958 4.170 -0.000 0.000 0.242 82 I C 2.503 178.562 176.117 -0.098 0.000 1.088 82 I CA 2.077 63.336 61.300 -0.069 0.000 1.357 82 I CB -1.300 36.657 38.000 -0.071 0.000 1.051 82 I HN 0.542 nan 8.210 nan 0.000 0.409 83 E N 1.775 121.930 120.200 -0.075 0.000 2.077 83 E HA -0.180 4.170 4.350 -0.000 0.000 0.193 83 E C 2.162 178.717 176.600 -0.074 0.000 0.989 83 E CA 1.916 58.267 56.400 -0.081 0.000 0.800 83 E CB -0.224 29.467 29.700 -0.016 0.000 0.746 83 E HN 0.362 nan 8.360 nan 0.000 0.452 84 A N 0.301 123.098 122.820 -0.040 0.000 1.933 84 A HA -0.004 4.316 4.320 -0.000 0.000 0.218 84 A C 2.455 180.016 177.584 -0.037 0.000 1.175 84 A CA 1.708 53.732 52.037 -0.022 0.000 0.628 84 A CB -1.319 17.679 19.000 -0.003 0.000 0.814 84 A HN 0.434 nan 8.150 nan 0.000 0.444 85 G N -0.054 108.712 108.800 -0.056 0.000 2.414 85 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.215 85 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.215 85 G C 1.539 176.379 174.900 -0.100 0.000 1.188 85 G CA 0.982 46.044 45.100 -0.063 0.000 0.783 85 G HN 0.425 nan 8.290 nan 0.000 0.537 86 L N 0.134 121.249 121.223 -0.179 0.000 2.079 86 L HA -0.087 4.253 4.340 -0.000 0.000 0.210 86 L C 2.797 179.563 176.870 -0.174 0.000 1.081 86 L CA 1.526 56.198 54.840 -0.280 0.000 0.752 86 L CB -0.304 41.349 42.059 -0.676 0.000 0.896 86 L HN 0.215 nan 8.230 nan 0.000 0.433 87 K N -0.077 120.258 120.400 -0.108 0.000 2.211 87 K HA -0.145 4.175 4.320 -0.000 0.000 0.203 87 K C 2.023 178.626 176.600 0.005 0.000 1.050 87 K CA 0.948 57.240 56.287 0.009 0.000 0.945 87 K CB 0.224 32.743 32.500 0.031 0.000 0.732 87 K HN 0.099 nan 8.250 nan 0.000 0.451 88 K N 0.029 120.417 120.400 -0.019 0.000 2.314 88 K HA 0.043 4.363 4.320 -0.000 0.000 0.198 88 K C 0.413 176.999 176.600 -0.023 0.000 1.045 88 K CA 0.145 56.423 56.287 -0.015 0.000 0.988 88 K CB -0.050 32.439 32.500 -0.018 0.000 0.783 88 K HN 0.138 nan 8.250 nan 0.000 0.484 89 C N 3.313 122.593 119.300 -0.033 0.000 2.633 89 C HA 0.048 4.508 4.460 -0.000 0.000 0.415 89 C C 1.884 176.866 174.990 -0.013 0.000 1.393 89 C CA -0.184 58.815 59.018 -0.032 0.000 1.700 89 C CB -0.215 27.499 27.740 -0.043 0.000 2.541 89 C HN 0.467 nan 8.230 nan 0.000 0.603 90 K N 2.542 122.931 120.400 -0.017 0.000 2.323 90 K HA 0.087 4.407 4.320 -0.000 0.000 0.197 90 K C 0.299 176.895 176.600 -0.007 0.000 1.043 90 K CA 0.526 56.807 56.287 -0.009 0.000 0.997 90 K CB 0.187 32.678 32.500 -0.015 0.000 0.807 90 K HN 0.584 nan 8.250 nan 0.000 0.497 91 N N 1.368 120.060 118.700 -0.013 0.000 2.432 91 N HA 0.211 4.951 4.740 -0.000 0.000 0.292 91 N C -0.866 174.639 175.510 -0.008 0.000 1.193 91 N CA -0.759 52.284 53.050 -0.011 0.000 0.878 91 N CB 1.340 39.815 38.487 -0.019 0.000 1.252 91 N HN -0.085 nan 8.380 nan 0.000 0.520 92 R N 0.327 120.826 120.500 -0.003 0.000 2.640 92 R HA 0.299 4.639 4.340 -0.000 0.000 0.270 92 R C -0.188 176.102 176.300 -0.016 0.000 1.024 92 R CA 0.271 56.373 56.100 0.002 0.000 1.085 92 R CB -0.103 30.202 30.300 0.009 0.000 0.963 92 R HN 0.714 nan 8.270 nan 0.000 0.426 93 A N 3.085 125.893 122.820 -0.021 0.000 2.392 93 A HA 0.771 5.091 4.320 -0.000 0.000 0.283 93 A C -0.996 176.552 177.584 -0.060 0.000 1.197 93 A CA -0.696 51.312 52.037 -0.049 0.000 0.895 93 A CB 1.419 20.379 19.000 -0.066 0.000 1.400 93 A HN 0.666 nan 8.150 nan 0.000 0.461 94 M N 0.533 120.080 119.600 -0.087 0.000 2.393 94 M HA 0.606 5.086 4.480 -0.000 0.000 0.299 94 M C -2.052 174.182 176.300 -0.111 0.000 1.103 94 M CA -0.439 54.793 55.300 -0.113 0.000 0.910 94 M CB 1.407 33.904 32.600 -0.172 0.000 1.659 94 M HN 0.571 nan 8.290 nan 0.000 0.445 95 I N 3.927 124.430 120.570 -0.112 0.000 2.321 95 I HA 0.322 4.492 4.170 -0.000 0.000 0.291 95 I C -0.604 175.450 176.117 -0.105 0.000 0.998 95 I CA -0.533 60.702 61.300 -0.109 0.000 1.227 95 I CB 1.358 39.288 38.000 -0.117 0.000 1.368 95 I HN 0.617 nan 8.210 nan 0.000 0.466 96 N N 5.486 124.133 118.700 -0.089 0.000 2.623 96 N HA 0.465 5.205 4.740 -0.000 0.000 0.256 96 N C -1.051 174.423 175.510 -0.060 0.000 1.045 96 N CA -0.226 52.780 53.050 -0.073 0.000 0.863 96 N CB 1.023 39.468 38.487 -0.071 0.000 1.182 96 N HN 0.740 nan 8.380 nan 0.000 0.523 97 S N 0.659 116.325 115.700 -0.057 0.000 2.724 97 S HA 0.555 5.025 4.470 -0.000 0.000 0.278 97 S C -0.971 173.592 174.600 -0.060 0.000 1.190 97 S CA -0.794 57.368 58.200 -0.064 0.000 0.860 97 S CB 1.470 64.643 63.200 -0.045 0.000 1.206 97 S HN 0.257 nan 8.310 nan 0.000 0.507 98 T N 0.776 115.294 114.554 -0.060 0.000 2.932 98 T HA 0.725 5.075 4.350 -0.000 0.000 0.289 98 T C -0.822 173.880 174.700 0.003 0.000 1.039 98 T CA -0.491 61.592 62.100 -0.027 0.000 1.024 98 T CB 0.839 69.693 68.868 -0.024 0.000 1.090 98 T HN 0.912 nan 8.240 nan 0.000 0.496 99 N N 1.328 120.032 118.700 0.008 0.000 2.989 99 N HA 0.579 5.319 4.740 -0.000 0.000 0.338 99 N C 0.751 176.260 175.510 -0.002 0.000 1.369 99 N CA -0.282 52.754 53.050 -0.024 0.000 0.794 99 N CB 0.239 38.677 38.487 -0.081 0.000 1.359 99 N HN 0.545 nan 8.380 nan 0.000 0.609 100 A N -1.397 121.357 122.820 -0.111 0.000 2.238 100 A HA 0.043 4.363 4.320 -0.000 0.000 0.208 100 A C 0.144 177.705 177.584 -0.039 0.000 1.177 100 A CA 0.099 52.093 52.037 -0.071 0.000 0.804 100 A CB -0.938 17.921 19.000 -0.235 0.000 0.823 100 A HN 0.678 nan 8.150 nan 0.000 0.482 101 E N 0.042 120.206 120.200 -0.060 0.000 2.417 101 E HA 0.064 4.414 4.350 -0.000 0.000 0.261 101 E C 0.970 177.583 176.600 0.022 0.000 1.000 101 E CA -0.375 56.013 56.400 -0.020 0.000 0.919 101 E CB 0.674 30.357 29.700 -0.029 0.000 0.955 101 E HN 0.342 nan 8.360 nan 0.000 0.455 102 R N 3.653 124.174 120.500 0.036 0.000 2.091 102 R HA -0.231 4.109 4.340 -0.000 0.000 0.238 102 R C 1.631 177.953 176.300 0.038 0.000 1.136 102 R CA 2.007 58.135 56.100 0.046 0.000 0.959 102 R CB -0.100 30.231 30.300 0.052 0.000 0.856 102 R HN 0.654 nan 8.270 nan 0.000 0.437 103 E N -0.305 119.911 120.200 0.027 0.000 2.118 103 E HA -0.201 4.149 4.350 -0.000 0.000 0.195 103 E C 1.488 178.095 176.600 0.012 0.000 0.992 103 E CA 1.343 57.755 56.400 0.019 0.000 0.804 103 E CB 0.134 29.842 29.700 0.013 0.000 0.741 103 E HN 0.174 nan 8.360 nan 0.000 0.458 104 K N -0.035 120.374 120.400 0.016 0.000 2.062 104 K HA -0.065 4.255 4.320 -0.000 0.000 0.205 104 K C 2.201 178.828 176.600 0.045 0.000 1.051 104 K CA 0.690 56.988 56.287 0.018 0.000 0.941 104 K CB -0.406 32.102 32.500 0.015 0.000 0.719 104 K HN 0.092 nan 8.250 nan 0.000 0.440 105 V N 2.920 122.882 119.914 0.079 0.000 2.255 105 V HA -0.258 3.862 4.120 -0.000 0.000 0.247 105 V C 2.212 178.278 176.094 -0.046 0.000 1.051 105 V CA 2.266 64.653 62.300 0.144 0.000 1.018 105 V CB -0.690 31.164 31.823 0.052 0.000 0.641 105 V HN 0.494 nan 8.190 nan 0.000 0.445 106 E N 0.013 120.143 120.200 -0.116 0.000 2.472 106 E HA -0.175 4.175 4.350 -0.000 0.000 0.200 106 E C 1.762 178.227 176.600 -0.224 0.000 1.046 106 E CA 0.815 57.053 56.400 -0.270 0.000 0.871 106 E CB -0.136 29.565 29.700 0.002 0.000 0.806 106 E HN 0.602 nan 8.360 nan 0.000 0.533 107 K N 0.413 120.744 120.400 -0.114 0.000 2.240 107 K HA 0.176 4.496 4.320 -0.000 0.000 0.202 107 K C 2.121 178.680 176.600 -0.069 0.000 1.053 107 K CA 0.102 56.346 56.287 -0.071 0.000 0.973 107 K CB 0.210 32.692 32.500 -0.030 0.000 0.924 107 K HN 0.049 nan 8.250 nan 0.000 0.477 108 L N 0.141 121.334 121.223 -0.049 0.000 2.109 108 L HA -0.046 4.294 4.340 -0.000 0.000 0.207 108 L C 2.170 178.973 176.870 -0.112 0.000 1.086 108 L CA 1.097 55.895 54.840 -0.070 0.000 0.760 108 L CB -0.341 41.670 42.059 -0.079 0.000 0.910 108 L HN 0.040 nan 8.230 nan 0.000 0.437 109 F N 0.460 120.271 119.950 -0.231 0.000 2.134 109 F HA -0.102 4.425 4.527 -0.000 0.000 0.299 109 F C -0.188 175.508 175.800 -0.173 0.000 1.097 109 F CA 1.575 59.449 58.000 -0.210 0.000 1.264 109 F CB -1.727 37.080 39.000 -0.323 0.000 1.001 109 F HN 0.079 nan 8.300 nan 0.000 0.479 110 P HA -0.133 nan 4.420 nan 0.000 0.221 110 P C 1.809 179.128 177.300 0.031 0.000 1.150 110 P CA 0.929 64.025 63.100 -0.008 0.000 0.800 110 P CB 0.039 31.703 31.700 -0.060 0.000 0.787 111 L N -0.127 121.106 121.223 0.017 0.000 2.027 111 L HA -0.046 4.294 4.340 -0.000 0.000 0.206 111 L C 2.208 179.160 176.870 0.137 0.000 1.074 111 L CA 1.933 56.827 54.840 0.089 0.000 0.745 111 L CB -1.502 40.585 42.059 0.046 0.000 0.898 111 L HN -0.127 nan 8.230 nan 0.000 0.433 112 A N -1.201 121.639 122.820 0.034 0.000 1.902 112 A HA -0.136 4.183 4.320 -0.000 0.000 0.217 112 A C 2.239 179.865 177.584 0.070 0.000 1.181 112 A CA 1.957 54.009 52.037 0.024 0.000 0.623 112 A CB -1.044 17.905 19.000 -0.084 0.000 0.818 112 A HN 0.308 nan 8.150 nan 0.000 0.443 113 V N 0.003 119.962 119.914 0.075 0.000 2.358 113 V HA -0.195 3.925 4.120 -0.000 0.000 0.246 113 V C 2.538 178.658 176.094 0.044 0.000 1.047 113 V CA 1.957 64.307 62.300 0.083 0.000 1.035 113 V CB -0.676 31.223 31.823 0.126 0.000 0.658 113 V HN 0.526 nan 8.190 nan 0.000 0.452 114 E N -0.374 119.834 120.200 0.013 0.000 2.085 114 E HA -0.200 4.150 4.350 -0.000 0.000 0.194 114 E C 1.985 178.456 176.600 -0.215 0.000 0.994 114 E CA 1.258 57.591 56.400 -0.112 0.000 0.801 114 E CB -0.193 29.398 29.700 -0.183 0.000 0.743 114 E HN 0.699 nan 8.360 nan 0.000 0.453 115 H N -1.040 118.035 119.070 0.007 0.000 2.539 115 H HA 0.137 4.693 4.556 -0.000 0.000 0.269 115 H C 0.924 176.254 175.328 0.003 0.000 0.980 115 H CA 0.672 56.720 56.048 0.001 0.000 1.152 115 H CB 0.648 30.405 29.762 -0.009 0.000 1.407 115 H HN 0.239 nan 8.280 nan 0.000 0.564 116 G N 1.448 110.299 108.800 0.086 0.000 2.305 116 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.287 116 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.287 116 G C 0.281 175.221 174.900 0.067 0.000 1.036 116 G CA 0.438 45.576 45.100 0.064 0.000 0.887 116 G HN 0.664 nan 8.290 nan 0.000 0.505 117 A N -0.729 122.133 122.820 0.071 0.000 2.281 117 A HA 1.024 5.344 4.320 -0.000 0.000 0.329 117 A C 0.690 178.288 177.584 0.024 0.000 1.122 117 A CA 0.441 52.500 52.037 0.037 0.000 0.850 117 A CB 1.232 20.241 19.000 0.015 0.000 1.207 117 A HN 2.046 nan 8.150 nan 0.000 0.495 118 A N -0.282 122.546 122.820 0.014 0.000 2.287 118 A HA 0.630 4.950 4.320 -0.000 0.000 0.273 118 A C -0.643 176.929 177.584 -0.019 0.000 1.091 118 A CA -0.196 51.869 52.037 0.048 0.000 0.817 118 A CB 0.419 19.452 19.000 0.054 0.000 1.069 118 A HN 1.636 nan 8.150 nan 0.000 0.492 119 L N 1.271 122.498 121.223 0.006 0.000 2.436 119 L HA 0.603 4.943 4.340 -0.000 0.000 0.268 119 L C -1.031 175.823 176.870 -0.026 0.000 0.974 119 L CA -0.198 54.580 54.840 -0.104 0.000 0.826 119 L CB 1.475 43.351 42.059 -0.305 0.000 1.291 119 L HN 0.616 nan 8.230 nan 0.000 0.406 120 I N 3.990 124.526 120.570 -0.056 0.000 2.353 120 I HA 0.573 4.743 4.170 -0.000 0.000 0.293 120 I C 0.568 176.678 176.117 -0.012 0.000 0.992 120 I CA -0.375 60.930 61.300 0.009 0.000 1.268 120 I CB 1.610 39.595 38.000 -0.024 0.000 1.387 120 I HN 0.814 nan 8.210 nan 0.000 0.478 121 G N 7.236 116.065 108.800 0.048 0.000 2.557 121 G HA2 0.611 4.571 3.960 -0.000 0.000 0.310 121 G HA3 0.611 4.571 3.960 -0.000 0.000 0.310 121 G C -0.731 174.215 174.900 0.076 0.000 1.328 121 G CA -0.567 44.572 45.100 0.065 0.000 0.945 121 G HN 0.430 nan 8.290 nan 0.000 0.494 122 L N 2.038 123.287 121.223 0.043 0.000 2.331 122 L HA 0.320 4.660 4.340 -0.000 0.000 0.278 122 L C 1.142 178.030 176.870 0.030 0.000 1.106 122 L CA -0.740 54.119 54.840 0.031 0.000 0.824 122 L CB 1.268 43.323 42.059 -0.007 0.000 1.142 122 L HN 0.626 nan 8.230 nan 0.000 0.443 123 T N 1.970 116.570 114.554 0.075 0.000 4.104 123 T HA 0.469 4.819 4.350 -0.000 0.000 0.285 123 T C -0.157 174.566 174.700 0.038 0.000 1.346 123 T CA -0.575 61.611 62.100 0.143 0.000 1.158 123 T CB -0.587 68.419 68.868 0.230 0.000 1.290 123 T HN 0.661 nan 8.240 nan 0.000 0.975 124 M N 0.359 119.775 119.600 -0.307 0.000 2.895 124 M HA 0.668 5.148 4.480 -0.000 0.000 0.271 124 M C -1.968 173.891 176.300 -0.736 0.000 1.174 124 M CA -1.038 53.942 55.300 -0.535 0.000 0.816 124 M CB 1.658 34.150 32.600 -0.180 0.000 1.647 124 M HN 0.286 nan 8.290 nan 0.000 0.506 125 N N -0.229 118.083 118.700 -0.647 0.000 3.479 125 N HA 0.430 5.170 4.740 -0.000 0.000 0.336 125 N C -0.302 175.103 175.510 -0.175 0.000 1.623 125 N CA -0.495 52.321 53.050 -0.390 0.000 0.759 125 N CB 0.171 38.418 38.487 -0.399 0.000 2.016 125 N HN 0.782 nan 8.380 nan 0.000 0.637 126 K N -0.590 119.756 120.400 -0.090 0.000 2.442 126 K HA -0.061 4.259 4.320 -0.000 0.000 0.198 126 K C 0.787 177.380 176.600 -0.011 0.000 1.044 126 K CA 1.901 58.165 56.287 -0.039 0.000 0.948 126 K CB -1.328 31.163 32.500 -0.016 0.000 0.762 126 K HN 0.765 nan 8.250 nan 0.000 0.472 127 T N -3.006 111.553 114.554 0.009 0.000 3.148 127 T HA 0.352 4.702 4.350 -0.000 0.000 0.253 127 T C 0.954 175.681 174.700 0.045 0.000 1.134 127 T CA 0.173 62.301 62.100 0.047 0.000 1.051 127 T CB -0.113 68.815 68.868 0.100 0.000 0.959 127 T HN 0.573 nan 8.240 nan 0.000 0.525 128 G N 1.038 109.846 108.800 0.012 0.000 2.422 128 G HA2 0.042 4.002 3.960 -0.000 0.000 0.607 128 G HA3 0.042 4.002 3.960 -0.000 0.000 0.607 128 G C -1.126 173.794 174.900 0.033 0.000 1.270 128 G CA -0.733 44.378 45.100 0.019 0.000 0.992 128 G HN 0.462 nan 8.290 nan 0.000 0.499 129 I N 3.100 123.703 120.570 0.055 0.000 2.312 129 I HA 0.308 4.478 4.170 -0.000 0.000 0.291 129 I C -1.455 174.766 176.117 0.174 0.000 1.031 129 I CA -1.553 59.803 61.300 0.093 0.000 1.293 129 I CB 1.432 39.465 38.000 0.055 0.000 1.403 129 I HN 0.333 nan 8.210 nan 0.000 0.484 130 P HA 0.126 nan 4.420 nan 0.000 0.276 130 P C -0.031 177.375 177.300 0.177 0.000 1.230 130 P CA -0.457 62.764 63.100 0.201 0.000 0.776 130 P CB 1.870 33.715 31.700 0.242 0.000 0.888 131 K N 2.103 122.549 120.400 0.076 0.000 2.044 131 K HA -0.038 4.282 4.320 -0.000 0.000 0.204 131 K C 0.517 177.052 176.600 -0.107 0.000 1.049 131 K CA 0.559 56.754 56.287 -0.154 0.000 0.945 131 K CB -0.098 32.213 32.500 -0.315 0.000 0.724 131 K HN 0.609 nan 8.250 nan 0.000 0.440 132 D N 1.175 121.546 120.400 -0.048 0.000 2.425 132 D HA -0.075 4.565 4.640 -0.000 0.000 0.247 132 D C 0.717 177.016 176.300 -0.001 0.000 1.147 132 D CA 0.367 54.348 54.000 -0.032 0.000 0.879 132 D CB 1.725 42.508 40.800 -0.028 0.000 1.179 132 D HN 0.241 nan 8.370 nan 0.000 0.456 133 S N 2.347 118.048 115.700 0.002 0.000 2.419 133 S HA -0.245 4.225 4.470 -0.000 0.000 0.235 133 S C 1.069 175.672 174.600 0.005 0.000 1.019 133 S CA 0.951 59.163 58.200 0.021 0.000 0.982 133 S CB -0.138 63.075 63.200 0.021 0.000 0.789 133 S HN 0.474 nan 8.310 nan 0.000 0.490 134 D N 1.880 122.270 120.400 -0.016 0.000 2.104 134 D HA -0.068 4.572 4.640 -0.000 0.000 0.194 134 D C 2.014 178.270 176.300 -0.073 0.000 0.994 134 D CA 1.904 55.882 54.000 -0.037 0.000 0.830 134 D CB -0.850 39.925 40.800 -0.041 0.000 0.959 134 D HN 0.496 nan 8.370 nan 0.000 0.452 135 T N 0.489 114.994 114.554 -0.082 0.000 2.942 135 T HA -0.006 4.344 4.350 -0.000 0.000 0.265 135 T C 1.998 176.608 174.700 -0.151 0.000 1.062 135 T CA 0.429 62.419 62.100 -0.184 0.000 1.139 135 T CB 0.180 68.969 68.868 -0.131 0.000 0.883 135 T HN 0.100 nan 8.240 nan 0.000 0.468 136 R N 0.365 120.884 120.500 0.032 0.000 2.073 136 R HA -0.014 4.326 4.340 -0.000 0.000 0.234 136 R C 2.343 178.706 176.300 0.105 0.000 1.134 136 R CA 1.060 57.250 56.100 0.150 0.000 0.952 136 R CB -0.566 29.816 30.300 0.136 0.000 0.850 136 R HN 0.222 nan 8.270 nan 0.000 0.433 137 L N 0.683 121.926 121.223 0.034 0.000 2.083 137 L HA -0.083 4.257 4.340 -0.000 0.000 0.209 137 L C 2.203 179.070 176.870 -0.005 0.000 1.083 137 L CA 1.798 56.653 54.840 0.025 0.000 0.752 137 L CB -0.539 41.523 42.059 0.005 0.000 0.899 137 L HN 0.124 nan 8.230 nan 0.000 0.433 138 A N -0.841 121.919 122.820 -0.100 0.000 1.908 138 A HA -0.215 4.105 4.320 -0.000 0.000 0.218 138 A C 2.048 179.567 177.584 -0.109 0.000 1.181 138 A CA 2.015 53.949 52.037 -0.173 0.000 0.627 138 A CB -1.019 17.773 19.000 -0.347 0.000 0.818 138 A HN 0.446 nan 8.150 nan 0.000 0.445 139 F N 0.079 120.052 119.950 0.038 0.000 2.186 139 F HA 0.023 4.550 4.527 -0.000 0.000 0.299 139 F C 2.770 178.605 175.800 0.058 0.000 1.090 139 F CA 0.330 58.359 58.000 0.048 0.000 1.307 139 F CB -0.891 38.142 39.000 0.053 0.000 1.019 139 F HN 0.257 nan 8.300 nan 0.000 0.489 140 A N -0.053 122.904 122.820 0.227 0.000 1.908 140 A HA -0.228 4.092 4.320 -0.000 0.000 0.218 140 A C 2.264 179.923 177.584 0.124 0.000 1.181 140 A CA 1.848 53.982 52.037 0.161 0.000 0.627 140 A CB -0.804 18.267 19.000 0.117 0.000 0.818 140 A HN 0.349 nan 8.150 nan 0.000 0.445 141 M N -0.891 118.762 119.600 0.088 0.000 2.159 141 M HA -0.161 4.319 4.480 -0.000 0.000 0.263 141 M C 1.996 178.336 176.300 0.066 0.000 1.063 141 M CA 1.544 56.879 55.300 0.058 0.000 1.110 141 M CB -0.413 32.202 32.600 0.025 0.000 1.374 141 M HN 0.480 nan 8.290 nan 0.000 0.411 142 E N 0.492 120.750 120.200 0.097 0.000 2.110 142 E HA -0.169 4.181 4.350 -0.000 0.000 0.193 142 E C 2.027 178.669 176.600 0.070 0.000 0.988 142 E CA 1.104 57.558 56.400 0.090 0.000 0.804 142 E CB -0.197 29.598 29.700 0.159 0.000 0.745 142 E HN 0.517 nan 8.360 nan 0.000 0.458 143 L N 0.436 121.740 121.223 0.136 0.000 2.056 143 L HA -0.167 4.173 4.340 -0.000 0.000 0.207 143 L C 2.491 179.463 176.870 0.171 0.000 1.078 143 L CA 0.693 55.655 54.840 0.204 0.000 0.749 143 L CB -0.409 41.820 42.059 0.282 0.000 0.901 143 L HN 0.032 nan 8.230 nan 0.000 0.433 144 V N 0.143 120.132 119.914 0.126 0.000 2.407 144 V HA -0.284 3.836 4.120 -0.000 0.000 0.248 144 V C 2.747 178.872 176.094 0.051 0.000 1.055 144 V CA 1.797 64.156 62.300 0.098 0.000 1.049 144 V CB -0.893 30.969 31.823 0.066 0.000 0.662 144 V HN 0.477 nan 8.190 nan 0.000 0.455 145 A N 0.038 122.867 122.820 0.015 0.000 1.898 145 A HA -0.072 4.248 4.320 -0.000 0.000 0.216 145 A C 2.426 179.962 177.584 -0.080 0.000 1.181 145 A CA 1.924 53.945 52.037 -0.026 0.000 0.620 145 A CB -0.761 18.223 19.000 -0.027 0.000 0.819 145 A HN 0.560 nan 8.150 nan 0.000 0.442 146 A N -0.146 122.580 122.820 -0.158 0.000 1.972 146 A HA 0.170 4.489 4.320 -0.000 0.000 0.219 146 A C 2.457 179.903 177.584 -0.229 0.000 1.169 146 A CA 1.967 53.800 52.037 -0.340 0.000 0.635 146 A CB -0.902 17.572 19.000 -0.877 0.000 0.810 146 A HN 1.023 nan 8.150 nan 0.000 0.446 147 A N -0.034 122.782 122.820 -0.006 0.000 1.902 147 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 147 A C 1.846 179.528 177.584 0.164 0.000 1.181 147 A CA 2.148 54.367 52.037 0.303 0.000 0.623 147 A CB -0.656 18.544 19.000 0.333 0.000 0.818 147 A HN 0.566 nan 8.150 nan 0.000 0.443 148 D N -0.848 119.587 120.400 0.057 0.000 2.149 148 D HA -0.169 4.471 4.640 -0.000 0.000 0.201 148 D C 1.950 178.220 176.300 -0.050 0.000 0.972 148 D CA 1.420 55.428 54.000 0.012 0.000 0.835 148 D CB -0.145 40.648 40.800 -0.011 0.000 0.966 148 D HN 0.617 nan 8.370 nan 0.000 0.476 149 E N -1.141 118.976 120.200 -0.138 0.000 2.077 149 E HA -0.179 4.171 4.350 -0.000 0.000 0.193 149 E C 1.141 177.462 176.600 -0.467 0.000 0.989 149 E CA 0.946 57.133 56.400 -0.354 0.000 0.800 149 E CB -0.166 29.207 29.700 -0.546 0.000 0.746 149 E HN 0.393 nan 8.360 nan 0.000 0.452 150 F N -0.835 119.110 119.950 -0.007 0.000 2.727 150 F HA 0.316 4.842 4.527 -0.000 0.000 0.302 150 F C 1.332 177.181 175.800 0.082 0.000 1.097 150 F CA 0.421 58.453 58.000 0.053 0.000 1.330 150 F CB 1.248 40.315 39.000 0.110 0.000 1.084 150 F HN 0.207 nan 8.300 nan 0.000 0.578 151 G N 1.414 110.319 108.800 0.175 0.000 2.149 151 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.235 151 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.235 151 G C -0.262 174.734 174.900 0.160 0.000 1.018 151 G CA -0.225 44.956 45.100 0.136 0.000 0.728 151 G HN 0.247 nan 8.290 nan 0.000 0.508 152 L N 1.510 122.865 121.223 0.221 0.000 2.281 152 L HA 0.662 5.001 4.340 -0.000 0.000 0.285 152 L C -1.755 175.200 176.870 0.141 0.000 1.074 152 L CA -2.183 52.774 54.840 0.196 0.000 0.817 152 L CB 0.489 42.715 42.059 0.277 0.000 1.168 152 L HN -0.069 nan 8.230 nan 0.000 0.434 153 P HA -0.003 nan 4.420 nan 0.000 0.264 153 P C 0.518 177.858 177.300 0.066 0.000 1.183 153 P CA 0.006 63.148 63.100 0.069 0.000 0.763 153 P CB 0.539 32.272 31.700 0.055 0.000 0.807 154 M N 3.841 123.471 119.600 0.049 0.000 2.144 154 M HA -0.200 4.280 4.480 -0.000 0.000 0.260 154 M C 1.570 177.860 176.300 -0.016 0.000 1.067 154 M CA 1.714 57.033 55.300 0.032 0.000 1.095 154 M CB -0.812 31.800 32.600 0.020 0.000 1.365 154 M HN 0.382 nan 8.290 nan 0.000 0.406 155 E N -1.719 118.466 120.200 -0.025 0.000 2.516 155 E HA -0.140 4.210 4.350 -0.000 0.000 0.199 155 E C 0.275 176.827 176.600 -0.079 0.000 1.069 155 E CA 0.906 57.259 56.400 -0.078 0.000 0.876 155 E CB -0.541 29.136 29.700 -0.038 0.000 0.843 155 E HN 0.444 nan 8.360 nan 0.000 0.530 156 D N 0.664 121.070 120.400 0.009 0.000 2.363 156 D HA 0.128 4.768 4.640 -0.000 0.000 0.214 156 D C -0.338 176.050 176.300 0.145 0.000 1.093 156 D CA -0.125 53.944 54.000 0.115 0.000 0.837 156 D CB 0.274 41.136 40.800 0.102 0.000 0.948 156 D HN 0.136 nan 8.370 nan 0.000 0.507 157 L N 1.040 122.273 121.223 0.017 0.000 2.287 157 L HA 0.338 4.678 4.340 -0.000 0.000 0.287 157 L C -1.639 175.193 176.870 -0.064 0.000 1.022 157 L CA -0.720 54.154 54.840 0.057 0.000 0.814 157 L CB 0.634 42.745 42.059 0.086 0.000 1.217 157 L HN -0.187 nan 8.230 nan 0.000 0.420 158 Y N 5.927 126.234 120.300 0.011 0.000 2.356 158 Y HA 0.495 5.045 4.550 -0.000 0.000 0.334 158 Y C 0.026 175.945 175.900 0.032 0.000 0.958 158 Y CA -0.685 57.428 58.100 0.021 0.000 1.196 158 Y CB 1.057 39.522 38.460 0.008 0.000 1.137 158 Y HN 0.434 nan 8.280 nan 0.000 0.485 159 I N 3.695 124.345 120.570 0.133 0.000 2.371 159 I HA 0.129 4.299 4.170 -0.000 0.000 0.290 159 I C -0.187 176.004 176.117 0.124 0.000 1.028 159 I CA -0.179 61.195 61.300 0.123 0.000 1.345 159 I CB 0.833 38.895 38.000 0.103 0.000 1.407 159 I HN 0.509 nan 8.210 nan 0.000 0.501 160 D N 9.083 129.551 120.400 0.114 0.000 2.441 160 D HA 0.280 4.920 4.640 -0.000 0.000 0.231 160 D C -1.965 174.396 176.300 0.102 0.000 1.073 160 D CA -2.193 51.868 54.000 0.103 0.000 0.850 160 D CB 1.951 42.798 40.800 0.080 0.000 1.062 160 D HN 0.170 nan 8.370 nan 0.000 0.524 161 P HA 0.062 nan 4.420 nan 0.000 0.234 161 P C -0.186 177.186 177.300 0.119 0.000 1.167 161 P CA 0.168 63.344 63.100 0.126 0.000 0.763 161 P CB 0.001 31.781 31.700 0.134 0.000 0.835 162 L N -1.999 119.281 121.223 0.094 0.000 3.162 162 L HA -0.187 4.153 4.340 -0.000 0.000 0.673 162 L C 0.098 176.998 176.870 0.050 0.000 1.045 162 L CA -0.235 54.641 54.840 0.059 0.000 1.297 162 L CB -1.341 40.742 42.059 0.041 0.000 1.732 162 L HN 0.036 nan 8.230 nan 0.000 0.855 163 I N 3.549 124.144 120.570 0.043 0.000 2.519 163 I HA 0.506 4.676 4.170 -0.000 0.000 0.287 163 I C 0.136 176.197 176.117 -0.093 0.000 1.047 163 I CA 0.241 61.537 61.300 -0.006 0.000 1.381 163 I CB 0.963 38.958 38.000 -0.009 0.000 1.417 163 I HN 0.323 nan 8.210 nan 0.000 0.540 164 L N 7.428 128.561 121.223 -0.149 0.000 2.303 164 L HA 0.599 4.939 4.340 -0.000 0.000 0.266 164 L C -2.275 174.493 176.870 -0.169 0.000 1.011 164 L CA -2.179 52.548 54.840 -0.188 0.000 0.818 164 L CB 1.378 43.239 42.059 -0.329 0.000 1.326 164 L HN 0.406 nan 8.230 nan 0.000 0.435 165 P HA -0.051 nan 4.420 nan 0.000 0.262 165 P C -0.141 177.099 177.300 -0.100 0.000 1.182 165 P CA 0.223 63.255 63.100 -0.113 0.000 0.761 165 P CB 0.706 32.354 31.700 -0.086 0.000 0.795 166 A N 4.010 126.765 122.820 -0.108 0.000 2.168 166 A HA -0.144 4.176 4.320 -0.000 0.000 0.215 166 A C 1.603 179.162 177.584 -0.041 0.000 1.152 166 A CA 1.235 53.222 52.037 -0.083 0.000 0.716 166 A CB -0.862 18.079 19.000 -0.098 0.000 0.794 166 A HN 0.646 nan 8.150 nan 0.000 0.465 167 N N -0.996 117.681 118.700 -0.038 0.000 2.392 167 N HA 0.011 4.750 4.740 -0.000 0.000 0.177 167 N C 0.897 176.398 175.510 -0.015 0.000 1.066 167 N CA 1.261 54.297 53.050 -0.022 0.000 0.895 167 N CB 0.276 38.749 38.487 -0.022 0.000 0.988 167 N HN 0.275 nan 8.380 nan 0.000 0.457 168 V N -1.348 118.554 119.914 -0.019 0.000 3.497 168 V HA 0.584 4.704 4.120 -0.000 0.000 0.272 168 V C 0.464 176.563 176.094 0.009 0.000 1.474 168 V CA 0.630 62.924 62.300 -0.010 0.000 1.025 168 V CB 0.180 31.990 31.823 -0.021 0.000 0.820 168 V HN 0.343 nan 8.190 nan 0.000 0.437 169 A N -0.209 122.616 122.820 0.009 0.000 2.795 169 A HA 0.317 4.637 4.320 -0.000 0.000 0.282 169 A C 1.169 178.818 177.584 0.108 0.000 0.964 169 A CA 0.418 52.505 52.037 0.082 0.000 1.045 169 A CB 0.189 19.167 19.000 -0.037 0.000 1.174 169 A HN 0.455 nan 8.150 nan 0.000 0.493 170 Q N 0.964 120.796 119.800 0.053 0.000 2.152 170 Q HA -0.273 4.066 4.340 -0.000 0.000 0.206 170 Q C 1.283 177.315 176.000 0.052 0.000 0.985 170 Q CA 2.242 58.065 55.803 0.033 0.000 0.863 170 Q CB -0.040 28.709 28.738 0.018 0.000 0.904 170 Q HN 0.787 nan 8.270 nan 0.000 0.422 171 D N -1.509 118.924 120.400 0.055 0.000 2.371 171 D HA -0.182 4.458 4.640 -0.000 0.000 0.221 171 D C 1.239 177.525 176.300 -0.023 0.000 0.986 171 D CA 0.943 54.947 54.000 0.007 0.000 0.899 171 D CB -0.426 40.354 40.800 -0.032 0.000 0.902 171 D HN 0.438 nan 8.370 nan 0.000 0.530 172 H N 0.199 119.272 119.070 0.005 0.000 2.415 172 H HA 0.210 4.766 4.556 -0.000 0.000 0.297 172 H C 2.168 177.516 175.328 0.033 0.000 1.048 172 H CA 1.001 57.058 56.048 0.015 0.000 1.365 172 H CB 0.176 29.936 29.762 -0.003 0.000 1.421 172 H HN 0.270 nan 8.280 nan 0.000 0.533 173 A N 2.331 125.226 122.820 0.124 0.000 1.869 173 A HA -0.159 4.161 4.320 -0.000 0.000 0.218 173 A C -0.009 177.715 177.584 0.234 0.000 1.203 173 A CA 2.063 54.166 52.037 0.110 0.000 0.638 173 A CB -1.515 17.494 19.000 0.015 0.000 0.831 173 A HN 0.368 nan 8.150 nan 0.000 0.450 174 P HA -0.128 nan 4.420 nan 0.000 0.219 174 P C 0.805 178.165 177.300 0.101 0.000 1.150 174 P CA 1.109 64.285 63.100 0.127 0.000 0.814 174 P CB -0.104 31.641 31.700 0.076 0.000 0.787 175 E N -0.038 120.210 120.200 0.081 0.000 2.150 175 E HA -0.063 4.287 4.350 -0.000 0.000 0.193 175 E C 2.200 178.862 176.600 0.102 0.000 0.985 175 E CA 0.658 57.094 56.400 0.060 0.000 0.814 175 E CB -0.935 28.772 29.700 0.013 0.000 0.752 175 E HN 0.155 nan 8.360 nan 0.000 0.466 176 V N 1.510 121.522 119.914 0.163 0.000 2.358 176 V HA -0.209 3.911 4.120 -0.000 0.000 0.246 176 V C 2.477 178.663 176.094 0.153 0.000 1.047 176 V CA 1.203 63.621 62.300 0.196 0.000 1.035 176 V CB -0.463 31.546 31.823 0.310 0.000 0.658 176 V HN 0.195 nan 8.190 nan 0.000 0.452 177 L N -0.536 120.775 121.223 0.146 0.000 2.046 177 L HA -0.198 4.142 4.340 -0.000 0.000 0.208 177 L C 2.557 179.445 176.870 0.031 0.000 1.077 177 L CA 1.699 56.565 54.840 0.043 0.000 0.747 177 L CB -0.619 41.452 42.059 0.020 0.000 0.896 177 L HN 0.283 nan 8.230 nan 0.000 0.432 178 K N -0.588 119.840 120.400 0.046 0.000 2.097 178 K HA -0.111 4.209 4.320 -0.000 0.000 0.205 178 K C 2.095 178.715 176.600 0.032 0.000 1.050 178 K CA 1.716 58.021 56.287 0.030 0.000 0.938 178 K CB -0.237 32.280 32.500 0.029 0.000 0.718 178 K HN 0.257 nan 8.250 nan 0.000 0.442 179 T N 1.960 116.544 114.554 0.050 0.000 2.674 179 T HA -0.111 4.239 4.350 -0.000 0.000 0.265 179 T C 1.853 176.580 174.700 0.045 0.000 1.039 179 T CA 1.090 63.222 62.100 0.053 0.000 1.150 179 T CB -0.272 68.643 68.868 0.079 0.000 0.864 179 T HN 0.088 nan 8.240 nan 0.000 0.427 180 L N 0.915 122.165 121.223 0.046 0.000 2.043 180 L HA -0.211 4.129 4.340 -0.000 0.000 0.212 180 L C 2.914 179.792 176.870 0.014 0.000 1.075 180 L CA 1.409 56.267 54.840 0.030 0.000 0.752 180 L CB -0.572 41.495 42.059 0.014 0.000 0.891 180 L HN 0.239 nan 8.230 nan 0.000 0.432 181 Q N 0.265 120.069 119.800 0.008 0.000 2.084 181 Q HA -0.235 4.105 4.340 -0.000 0.000 0.202 181 Q C 2.132 178.134 176.000 0.005 0.000 0.978 181 Q CA 1.795 57.598 55.803 0.001 0.000 0.844 181 Q CB -0.151 28.586 28.738 -0.002 0.000 0.898 181 Q HN 0.501 nan 8.270 nan 0.000 0.426 182 Q N -0.633 119.174 119.800 0.011 0.000 2.172 182 Q HA -0.002 4.337 4.340 -0.000 0.000 0.200 182 Q C 2.142 178.150 176.000 0.013 0.000 0.964 182 Q CA 1.063 56.872 55.803 0.010 0.000 0.855 182 Q CB 0.019 28.764 28.738 0.011 0.000 0.918 182 Q HN 0.436 nan 8.270 nan 0.000 0.444 183 I N 0.882 121.464 120.570 0.020 0.000 2.286 183 I HA -0.256 3.914 4.170 -0.000 0.000 0.248 183 I C 1.946 178.070 176.117 0.012 0.000 1.115 183 I CA 0.956 62.269 61.300 0.023 0.000 1.392 183 I CB -0.133 37.887 38.000 0.033 0.000 1.065 183 I HN 0.064 nan 8.210 nan 0.000 0.418 184 K N 0.273 120.677 120.400 0.006 0.000 2.515 184 K HA 0.016 4.336 4.320 -0.000 0.000 0.196 184 K C 1.076 177.676 176.600 -0.001 0.000 1.038 184 K CA 0.789 57.075 56.287 -0.001 0.000 0.967 184 K CB 0.072 32.569 32.500 -0.004 0.000 0.780 184 K HN 0.300 nan 8.250 nan 0.000 0.483 185 M N 0.455 120.056 119.600 0.001 0.000 2.673 185 M HA 0.165 4.645 4.480 -0.000 0.000 0.334 185 M C 1.162 177.463 176.300 0.001 0.000 1.211 185 M CA 0.090 55.390 55.300 0.000 0.000 0.962 185 M CB -0.001 32.599 32.600 -0.001 0.000 1.343 185 M HN -0.043 nan 8.290 nan 0.000 0.511 186 L N 0.359 121.584 121.223 0.003 0.000 2.130 186 L HA 0.382 4.722 4.340 -0.000 0.000 0.200 186 L C 0.679 177.550 176.870 0.003 0.000 1.075 186 L CA 0.346 55.189 54.840 0.005 0.000 0.768 186 L CB 0.159 42.224 42.059 0.011 0.000 0.933 186 L HN 0.362 nan 8.230 nan 0.000 0.451 187 A N 0.349 123.170 122.820 0.002 0.000 2.538 187 A HA 0.244 4.564 4.320 -0.000 0.000 0.306 187 A C -1.661 175.923 177.584 0.000 0.000 0.999 187 A CA -0.877 51.161 52.037 0.001 0.000 0.829 187 A CB 0.195 19.197 19.000 0.002 0.000 1.143 187 A HN 0.229 nan 8.150 nan 0.000 0.378 188 D N 3.881 124.280 120.400 -0.001 0.000 2.255 188 D HA 0.506 5.145 4.640 -0.000 0.000 0.249 188 D C -1.902 174.398 176.300 -0.000 0.000 1.078 188 D CA -0.838 53.161 54.000 -0.002 0.000 0.896 188 D CB 1.062 41.860 40.800 -0.003 0.000 1.194 188 D HN 0.394 nan 8.370 nan 0.000 0.429 189 P HA 0.287 nan 4.420 nan 0.000 0.271 189 P C -0.515 176.781 177.300 -0.006 0.000 1.233 189 P CA -0.478 62.620 63.100 -0.004 0.000 0.764 189 P CB 0.887 32.586 31.700 -0.002 0.000 0.825 190 A N 6.585 129.398 122.820 -0.012 0.000 2.332 190 A HA 0.545 4.865 4.320 -0.000 0.000 0.258 190 A C -1.912 175.653 177.584 -0.031 0.000 1.087 190 A CA -1.214 50.814 52.037 -0.014 0.000 0.802 190 A CB -0.512 18.479 19.000 -0.014 0.000 1.042 190 A HN 0.496 nan 8.150 nan 0.000 0.489 191 P HA 0.301 nan 4.420 nan 0.000 0.276 191 P C -0.786 176.445 177.300 -0.115 0.000 1.261 191 P CA -0.349 62.715 63.100 -0.060 0.000 0.800 191 P CB 0.818 32.513 31.700 -0.009 0.000 1.066 192 K N -0.282 119.972 120.400 -0.244 0.000 2.109 192 K HA 0.521 4.840 4.320 -0.000 0.000 0.243 192 K C 0.298 176.803 176.600 -0.158 0.000 1.006 192 K CA -0.399 55.704 56.287 -0.306 0.000 0.917 192 K CB 0.691 32.744 32.500 -0.744 0.000 1.081 192 K HN 0.533 nan 8.250 nan 0.000 0.468 193 T N -2.401 112.128 114.554 -0.042 0.000 2.907 193 T HA 0.637 4.987 4.350 -0.000 0.000 0.292 193 T C -0.917 173.885 174.700 0.170 0.000 1.043 193 T CA -0.870 61.272 62.100 0.071 0.000 1.003 193 T CB 1.601 70.501 68.868 0.052 0.000 1.084 193 T HN 0.341 nan 8.240 nan 0.000 0.483 194 V N 1.942 121.965 119.914 0.181 0.000 3.147 194 V HA 0.825 4.945 4.120 -0.000 0.000 0.306 194 V C -1.993 174.176 176.094 0.126 0.000 1.209 194 V CA -1.107 61.298 62.300 0.175 0.000 1.023 194 V CB 2.057 33.998 31.823 0.197 0.000 1.059 194 V HN 1.048 nan 8.190 nan 0.000 0.435 195 L N 2.850 124.139 121.223 0.110 0.000 2.465 195 L HA 0.668 5.008 4.340 -0.000 0.000 0.257 195 L C 0.312 177.232 176.870 0.083 0.000 0.988 195 L CA -0.448 54.458 54.840 0.110 0.000 0.827 195 L CB 2.465 44.620 42.059 0.160 0.000 1.397 195 L HN 0.800 nan 8.230 nan 0.000 0.410 196 G N 1.079 109.918 108.800 0.064 0.000 3.161 196 G HA2 0.299 4.259 3.960 -0.000 0.000 0.293 196 G HA3 0.299 4.259 3.960 -0.000 0.000 0.293 196 G C 0.613 175.543 174.900 0.049 0.000 0.893 196 G CA -0.306 44.818 45.100 0.040 0.000 1.756 196 G HN 0.525 nan 8.290 nan 0.000 0.549 197 L N 2.425 123.695 121.223 0.077 0.000 2.010 197 L HA -0.207 4.133 4.340 -0.000 0.000 0.219 197 L C 2.737 179.637 176.870 0.050 0.000 1.077 197 L CA 2.540 57.440 54.840 0.099 0.000 0.773 197 L CB -0.431 41.697 42.059 0.115 0.000 0.892 197 L HN 0.365 nan 8.230 nan 0.000 0.436 198 S N -0.043 115.678 115.700 0.036 0.000 2.440 198 S HA -0.169 4.301 4.470 -0.000 0.000 0.240 198 S C 1.661 176.251 174.600 -0.016 0.000 1.014 198 S CA 1.128 59.339 58.200 0.018 0.000 0.980 198 S CB -0.708 62.512 63.200 0.033 0.000 0.775 198 S HN 0.570 nan 8.310 nan 0.000 0.499 199 N N 1.059 119.741 118.700 -0.029 0.000 2.289 199 N HA -0.055 4.685 4.740 -0.000 0.000 0.184 199 N C 1.696 177.149 175.510 -0.095 0.000 1.016 199 N CA 0.705 53.719 53.050 -0.061 0.000 0.872 199 N CB -0.438 38.012 38.487 -0.061 0.000 0.973 199 N HN 0.259 nan 8.380 nan 0.000 0.433 200 V N 1.424 121.264 119.914 -0.124 0.000 2.594 200 V HA -0.133 3.987 4.120 -0.000 0.000 0.253 200 V C 1.805 177.811 176.094 -0.146 0.000 1.069 200 V CA 2.026 64.198 62.300 -0.213 0.000 1.082 200 V CB -0.339 31.246 31.823 -0.396 0.000 0.680 200 V HN 0.420 nan 8.190 nan 0.000 0.469 201 S N -1.772 113.878 115.700 -0.083 0.000 2.554 201 S HA 0.208 4.678 4.470 -0.000 0.000 0.226 201 S C 0.732 175.307 174.600 -0.042 0.000 0.980 201 S CA -0.300 57.869 58.200 -0.052 0.000 0.939 201 S CB -0.104 63.083 63.200 -0.021 0.000 0.832 201 S HN 0.654 nan 8.310 nan 0.000 0.486 202 Q N 2.183 121.951 119.800 -0.053 0.000 2.269 202 Q HA 0.059 4.399 4.340 -0.000 0.000 0.300 202 Q C -0.068 175.906 176.000 -0.043 0.000 1.070 202 Q CA 0.607 56.380 55.803 -0.049 0.000 0.957 202 Q CB 0.022 28.722 28.738 -0.063 0.000 1.131 202 Q HN 0.464 nan 8.270 nan 0.000 0.377 203 N N 0.810 119.489 118.700 -0.034 0.000 2.778 203 N HA -0.217 4.523 4.740 -0.000 0.000 0.249 203 N C -0.972 174.525 175.510 -0.021 0.000 1.069 203 N CA 0.940 53.974 53.050 -0.028 0.000 0.831 203 N CB -1.879 36.589 38.487 -0.032 0.000 1.142 203 N HN 0.418 nan 8.380 nan 0.000 0.573 204 C N 0.527 119.815 119.300 -0.020 0.000 2.354 204 C HA 0.497 4.957 4.460 -0.000 0.000 0.381 204 C C 1.170 176.156 174.990 -0.006 0.000 1.240 204 C CA -0.625 58.385 59.018 -0.015 0.000 2.089 204 C CB 1.694 29.423 27.740 -0.019 0.000 2.234 204 C HN 0.336 nan 8.230 nan 0.000 0.544 205 Q N 0.207 120.006 119.800 -0.002 0.000 2.235 205 Q HA 0.308 4.648 4.340 -0.000 0.000 0.256 205 Q C -0.321 175.684 176.000 0.008 0.000 0.951 205 Q CA -0.040 55.765 55.803 0.004 0.000 0.890 205 Q CB 0.423 29.163 28.738 0.005 0.000 1.279 205 Q HN 0.817 nan 8.270 nan 0.000 0.444 206 N N 1.826 120.533 118.700 0.012 0.000 2.780 206 N HA -0.208 4.532 4.740 -0.000 0.000 0.247 206 N C 0.151 175.672 175.510 0.018 0.000 1.076 206 N CA 0.378 53.438 53.050 0.016 0.000 0.688 206 N CB -0.374 38.122 38.487 0.016 0.000 0.957 206 N HN 0.628 nan 8.380 nan 0.000 0.551 207 R N -0.103 120.407 120.500 0.017 0.000 2.103 207 R HA -0.158 4.182 4.340 -0.000 0.000 0.242 207 R C -0.794 175.522 176.300 0.027 0.000 1.142 207 R CA 1.715 57.825 56.100 0.018 0.000 0.960 207 R CB -0.755 29.556 30.300 0.018 0.000 0.858 207 R HN 0.364 nan 8.270 nan 0.000 0.439 208 P HA -0.157 nan 4.420 nan 0.000 0.216 208 P C 1.331 178.654 177.300 0.039 0.000 1.153 208 P CA 0.860 63.981 63.100 0.036 0.000 0.848 208 P CB -0.019 31.702 31.700 0.034 0.000 0.787 209 L N -0.658 120.586 121.223 0.035 0.000 2.017 209 L HA -0.134 4.206 4.340 -0.000 0.000 0.208 209 L C 2.147 179.046 176.870 0.049 0.000 1.073 209 L CA 1.815 56.677 54.840 0.038 0.000 0.745 209 L CB -1.211 40.867 42.059 0.031 0.000 0.894 209 L HN -0.121 nan 8.230 nan 0.000 0.432 210 I N -0.330 120.267 120.570 0.044 0.000 2.226 210 I HA -0.319 3.851 4.170 -0.000 0.000 0.245 210 I C 2.138 178.305 176.117 0.085 0.000 1.100 210 I CA 1.695 63.027 61.300 0.052 0.000 1.374 210 I CB -0.519 37.492 38.000 0.018 0.000 1.057 210 I HN 0.436 nan 8.210 nan 0.000 0.413 211 N N 0.939 119.681 118.700 0.070 0.000 2.043 211 N HA -0.231 4.509 4.740 -0.000 0.000 0.193 211 N C 1.918 177.500 175.510 0.121 0.000 1.037 211 N CA 1.487 54.594 53.050 0.095 0.000 0.851 211 N CB -0.221 38.306 38.487 0.067 0.000 1.027 211 N HN 0.417 nan 8.380 nan 0.000 0.422 212 R N 0.594 121.144 120.500 0.082 0.000 2.115 212 R HA 0.034 4.374 4.340 -0.000 0.000 0.230 212 R C 1.690 178.032 176.300 0.069 0.000 1.111 212 R CA 1.413 57.552 56.100 0.064 0.000 0.976 212 R CB -0.701 29.623 30.300 0.040 0.000 0.870 212 R HN 0.045 nan 8.270 nan 0.000 0.445 213 T N 0.961 115.569 114.554 0.089 0.000 2.777 213 T HA -0.106 4.244 4.350 -0.000 0.000 0.266 213 T C 1.231 176.002 174.700 0.118 0.000 1.040 213 T CA 1.317 63.469 62.100 0.087 0.000 1.141 213 T CB -0.302 68.622 68.868 0.093 0.000 0.868 213 T HN 0.204 nan 8.240 nan 0.000 0.444 214 F N 1.507 121.465 119.950 0.014 0.000 2.186 214 F HA 0.053 4.580 4.527 -0.000 0.000 0.299 214 F C 1.921 177.731 175.800 0.018 0.000 1.090 214 F CA 0.357 58.367 58.000 0.018 0.000 1.307 214 F CB -0.470 38.543 39.000 0.021 0.000 1.019 214 F HN 0.022 nan 8.300 nan 0.000 0.489 215 L N 0.601 121.863 121.223 0.065 0.000 2.012 215 L HA -0.102 4.238 4.340 -0.000 0.000 0.210 215 L C 2.450 179.266 176.870 -0.090 0.000 1.073 215 L CA 2.170 57.000 54.840 -0.016 0.000 0.748 215 L CB -1.338 40.742 42.059 0.034 0.000 0.891 215 L HN 0.109 nan 8.230 nan 0.000 0.431 216 A N -0.555 122.228 122.820 -0.062 0.000 1.883 216 A HA -0.264 4.056 4.320 -0.000 0.000 0.217 216 A C 2.284 179.800 177.584 -0.113 0.000 1.186 216 A CA 2.347 54.343 52.037 -0.068 0.000 0.624 216 A CB -0.639 18.340 19.000 -0.036 0.000 0.822 216 A HN 0.557 nan 8.150 nan 0.000 0.444 217 M N -0.499 119.005 119.600 -0.161 0.000 2.108 217 M HA -0.177 4.302 4.480 -0.000 0.000 0.261 217 M C 2.510 178.641 176.300 -0.281 0.000 1.066 217 M CA 1.599 56.774 55.300 -0.208 0.000 1.107 217 M CB -0.451 32.005 32.600 -0.240 0.000 1.356 217 M HN 0.481 nan 8.290 nan 0.000 0.406 218 A N 0.046 122.611 122.820 -0.426 0.000 1.930 218 A HA -0.128 4.192 4.320 -0.000 0.000 0.217 218 A C 2.135 179.621 177.584 -0.163 0.000 1.175 218 A CA 1.465 53.290 52.037 -0.353 0.000 0.627 218 A CB -0.599 18.158 19.000 -0.405 0.000 0.815 218 A HN 0.466 nan 8.150 nan 0.000 0.443 219 M N -0.586 118.941 119.600 -0.123 0.000 2.229 219 M HA -0.125 4.355 4.480 -0.000 0.000 0.264 219 M C 2.405 178.671 176.300 -0.057 0.000 1.063 219 M CA 1.267 56.530 55.300 -0.063 0.000 1.114 219 M CB -0.338 32.235 32.600 -0.045 0.000 1.387 219 M HN 0.478 nan 8.290 nan 0.000 0.420 220 A N -0.953 121.824 122.820 -0.073 0.000 2.067 220 A HA -0.130 4.190 4.320 -0.000 0.000 0.219 220 A C 1.894 179.447 177.584 -0.051 0.000 1.158 220 A CA 1.086 53.089 52.037 -0.056 0.000 0.661 220 A CB -0.802 18.162 19.000 -0.059 0.000 0.801 220 A HN 0.619 nan 8.150 nan 0.000 0.452 221 C N -1.252 118.008 119.300 -0.066 0.000 2.693 221 C HA 0.511 4.971 4.460 -0.000 0.000 0.286 221 C C 1.873 176.843 174.990 -0.033 0.000 1.277 221 C CA 0.147 59.135 59.018 -0.050 0.000 1.705 221 C CB -0.972 26.729 27.740 -0.065 0.000 1.879 221 C HN 0.994 nan 8.230 nan 0.000 0.607 222 G N 0.495 109.277 108.800 -0.030 0.000 2.179 222 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.220 222 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.220 222 G C 0.032 174.929 174.900 -0.005 0.000 0.990 222 G CA -0.047 45.044 45.100 -0.015 0.000 0.646 222 G HN 0.417 nan 8.290 nan 0.000 0.517 223 L N 1.750 122.967 121.223 -0.010 0.000 2.615 223 L HA 0.279 4.619 4.340 -0.000 0.000 0.284 223 L C 1.032 177.927 176.870 0.041 0.000 1.237 223 L CA 1.340 56.190 54.840 0.017 0.000 0.905 223 L CB 0.453 42.513 42.059 0.002 0.000 1.149 223 L HN 0.253 nan 8.230 nan 0.000 0.499 224 D N 3.684 124.125 120.400 0.069 0.000 2.380 224 D HA 0.262 4.902 4.640 -0.000 0.000 0.212 224 D C 0.101 176.499 176.300 0.163 0.000 1.021 224 D CA 0.877 54.934 54.000 0.095 0.000 0.884 224 D CB 0.637 41.468 40.800 0.051 0.000 1.001 224 D HN 0.596 nan 8.370 nan 0.000 0.506 225 A N 0.181 123.114 122.820 0.189 0.000 2.594 225 A HA 0.774 5.093 4.320 -0.000 0.000 0.291 225 A C -1.641 176.019 177.584 0.126 0.000 1.105 225 A CA -0.332 51.811 52.037 0.176 0.000 0.694 225 A CB 2.122 21.253 19.000 0.218 0.000 1.291 225 A HN 0.059 nan 8.150 nan 0.000 0.410 226 A N 0.441 123.316 122.820 0.093 0.000 2.517 226 A HA 0.651 4.971 4.320 -0.000 0.000 0.297 226 A C -1.191 176.425 177.584 0.052 0.000 1.050 226 A CA -0.316 51.769 52.037 0.079 0.000 0.694 226 A CB 0.693 19.746 19.000 0.088 0.000 1.277 226 A HN 0.797 nan 8.150 nan 0.000 0.400 227 I N 2.297 122.890 120.570 0.039 0.000 2.301 227 I HA 0.525 4.695 4.170 -0.000 0.000 0.292 227 I C 0.617 176.755 176.117 0.034 0.000 1.046 227 I CA 0.406 61.718 61.300 0.020 0.000 1.282 227 I CB 0.963 38.966 38.000 0.005 0.000 1.409 227 I HN 0.855 nan 8.210 nan 0.000 0.484 228 A N 5.117 127.956 122.820 0.032 0.000 2.534 228 A HA 0.402 4.722 4.320 -0.000 0.000 0.300 228 A C -1.175 176.422 177.584 0.021 0.000 1.223 228 A CA -0.612 51.448 52.037 0.038 0.000 0.666 228 A CB 1.126 20.159 19.000 0.056 0.000 1.316 228 A HN 0.505 nan 8.150 nan 0.000 0.468 229 D N 1.061 121.476 120.400 0.025 0.000 2.416 229 D HA 0.411 5.050 4.640 -0.000 0.000 0.240 229 D C 1.193 177.514 176.300 0.034 0.000 1.250 229 D CA 0.636 54.641 54.000 0.009 0.000 0.967 229 D CB 0.922 41.735 40.800 0.021 0.000 1.059 229 D HN 0.596 nan 8.370 nan 0.000 0.512 230 A N 2.833 125.674 122.820 0.035 0.000 2.172 230 A HA -0.123 4.197 4.320 -0.000 0.000 0.216 230 A C 2.035 179.669 177.584 0.084 0.000 1.154 230 A CA 0.470 52.548 52.037 0.068 0.000 0.701 230 A CB -0.122 18.917 19.000 0.065 0.000 0.789 230 A HN 0.693 nan 8.150 nan 0.000 0.465 231 C N 0.041 119.395 119.300 0.090 0.000 2.791 231 C HA 0.132 4.592 4.460 -0.000 0.000 0.270 231 C C 0.723 175.762 174.990 0.081 0.000 1.257 231 C CA -0.469 58.615 59.018 0.110 0.000 1.699 231 C CB -1.058 26.798 27.740 0.193 0.000 1.904 231 C HN 0.581 nan 8.230 nan 0.000 0.603 232 D N 1.381 121.820 120.400 0.065 0.000 2.393 232 D HA 0.055 4.695 4.640 -0.000 0.000 0.232 232 D C 1.113 177.439 176.300 0.043 0.000 1.192 232 D CA 0.260 54.291 54.000 0.052 0.000 0.882 232 D CB 0.358 41.186 40.800 0.046 0.000 1.038 232 D HN 0.425 nan 8.370 nan 0.000 0.499 233 E N 2.356 122.579 120.200 0.037 0.000 2.118 233 E HA -0.228 4.122 4.350 -0.000 0.000 0.195 233 E C 1.681 178.289 176.600 0.014 0.000 0.992 233 E CA 1.259 57.675 56.400 0.026 0.000 0.804 233 E CB 0.104 29.815 29.700 0.018 0.000 0.741 233 E HN 0.625 nan 8.360 nan 0.000 0.458 234 A N 1.068 123.898 122.820 0.017 0.000 1.969 234 A HA -0.141 4.179 4.320 -0.000 0.000 0.218 234 A C 2.130 179.719 177.584 0.008 0.000 1.169 234 A CA 0.835 52.879 52.037 0.012 0.000 0.635 234 A CB -0.383 18.628 19.000 0.019 0.000 0.810 234 A HN 0.210 nan 8.150 nan 0.000 0.445 235 L N -0.088 121.143 121.223 0.015 0.000 2.027 235 L HA -0.110 4.230 4.340 -0.000 0.000 0.206 235 L C 2.077 178.933 176.870 -0.023 0.000 1.074 235 L CA 1.652 56.499 54.840 0.011 0.000 0.745 235 L CB -0.391 41.686 42.059 0.030 0.000 0.898 235 L HN 0.309 nan 8.230 nan 0.000 0.433 236 I N -0.093 120.467 120.570 -0.016 0.000 2.208 236 I HA -0.273 3.897 4.170 -0.000 0.000 0.245 236 I C 2.509 178.527 176.117 -0.166 0.000 1.097 236 I CA 1.331 62.592 61.300 -0.064 0.000 1.363 236 I CB -1.299 36.725 38.000 0.040 0.000 1.051 236 I HN 0.446 nan 8.210 nan 0.000 0.413 237 E N 0.321 120.475 120.200 -0.077 0.000 2.058 237 E HA -0.202 4.148 4.350 -0.000 0.000 0.194 237 E C 2.122 178.693 176.600 -0.047 0.000 0.997 237 E CA 2.060 58.428 56.400 -0.053 0.000 0.801 237 E CB -0.104 29.590 29.700 -0.011 0.000 0.746 237 E HN 0.456 nan 8.360 nan 0.000 0.450 238 T N 0.824 115.347 114.554 -0.051 0.000 2.708 238 T HA -0.177 4.173 4.350 -0.000 0.000 0.266 238 T C 1.976 176.609 174.700 -0.112 0.000 1.037 238 T CA 1.271 63.344 62.100 -0.045 0.000 1.146 238 T CB -0.284 68.569 68.868 -0.024 0.000 0.865 238 T HN 0.267 nan 8.240 nan 0.000 0.435 239 A N 1.593 124.293 122.820 -0.200 0.000 1.883 239 A HA 0.048 4.368 4.320 -0.000 0.000 0.217 239 A C 2.663 179.969 177.584 -0.463 0.000 1.186 239 A CA 2.082 53.934 52.037 -0.308 0.000 0.624 239 A CB -1.232 17.530 19.000 -0.395 0.000 0.822 239 A HN 0.521 nan 8.150 nan 0.000 0.444 240 A N -1.172 121.252 122.820 -0.661 0.000 1.902 240 A HA -0.092 4.228 4.320 -0.000 0.000 0.217 240 A C 2.307 179.872 177.584 -0.032 0.000 1.181 240 A CA 2.348 54.133 52.037 -0.421 0.000 0.623 240 A CB -1.260 17.616 19.000 -0.207 0.000 0.818 240 A HN 0.456 nan 8.150 nan 0.000 0.443 241 T N 0.183 114.747 114.554 0.017 0.000 2.821 241 T HA 0.065 4.415 4.350 -0.000 0.000 0.267 241 T C 2.214 176.853 174.700 -0.102 0.000 1.046 241 T CA 1.325 63.397 62.100 -0.046 0.000 1.139 241 T CB -0.399 68.501 68.868 0.052 0.000 0.871 241 T HN 0.586 nan 8.240 nan 0.000 0.454 242 A N 1.833 124.607 122.820 -0.076 0.000 1.877 242 A HA -0.157 4.163 4.320 -0.000 0.000 0.216 242 A C 2.203 179.758 177.584 -0.047 0.000 1.186 242 A CA 1.620 53.620 52.037 -0.061 0.000 0.620 242 A CB -0.601 18.366 19.000 -0.054 0.000 0.822 242 A HN 0.544 nan 8.150 nan 0.000 0.443 243 E N -0.427 119.755 120.200 -0.029 0.000 2.130 243 E HA -0.194 4.156 4.350 -0.000 0.000 0.196 243 E C 1.891 178.485 176.600 -0.009 0.000 0.998 243 E CA 1.224 57.633 56.400 0.015 0.000 0.806 243 E CB -0.246 29.508 29.700 0.090 0.000 0.738 243 E HN 0.560 nan 8.360 nan 0.000 0.459 244 I N 0.783 121.318 120.570 -0.060 0.000 2.202 244 I HA -0.236 3.934 4.170 -0.000 0.000 0.242 244 I C 2.376 178.452 176.117 -0.068 0.000 1.091 244 I CA 1.263 62.512 61.300 -0.085 0.000 1.368 244 I CB -0.922 36.935 38.000 -0.239 0.000 1.058 244 I HN 0.177 nan 8.210 nan 0.000 0.410 245 L N -0.057 121.116 121.223 -0.084 0.000 2.362 245 L HA -0.127 4.213 4.340 -0.000 0.000 0.219 245 L C 2.115 178.959 176.870 -0.042 0.000 1.134 245 L CA 0.766 55.567 54.840 -0.066 0.000 0.807 245 L CB -0.316 41.703 42.059 -0.067 0.000 0.927 245 L HN 0.210 nan 8.230 nan 0.000 0.447 246 L N -0.769 120.435 121.223 -0.031 0.000 2.607 246 L HA 0.106 4.446 4.340 -0.000 0.000 0.228 246 L C 0.612 177.476 176.870 -0.010 0.000 1.123 246 L CA -0.140 54.688 54.840 -0.019 0.000 0.890 246 L CB -0.208 41.843 42.059 -0.013 0.000 1.103 246 L HN 0.319 nan 8.230 nan 0.000 0.468 247 N N 0.843 119.537 118.700 -0.009 0.000 2.735 247 N HA -0.245 4.495 4.740 -0.000 0.000 0.248 247 N C 0.834 176.352 175.510 0.012 0.000 1.083 247 N CA 0.810 53.861 53.050 0.002 0.000 0.703 247 N CB -0.651 37.835 38.487 -0.002 0.000 1.005 247 N HN 0.473 nan 8.380 nan 0.000 0.550 248 Q N -1.900 117.911 119.800 0.018 0.000 2.376 248 Q HA 0.162 4.502 4.340 -0.000 0.000 0.206 248 Q C -0.253 175.772 176.000 0.042 0.000 0.921 248 Q CA 0.929 56.750 55.803 0.030 0.000 0.911 248 Q CB 0.622 29.383 28.738 0.039 0.000 1.032 248 Q HN 0.365 nan 8.270 nan 0.000 0.510 249 T N 0.702 115.284 114.554 0.046 0.000 2.921 249 T HA 0.308 4.658 4.350 -0.000 0.000 0.297 249 T C -0.460 174.270 174.700 0.051 0.000 1.013 249 T CA -0.557 61.577 62.100 0.058 0.000 0.990 249 T CB 2.456 71.379 68.868 0.092 0.000 1.023 249 T HN -0.176 nan 8.240 nan 0.000 0.447 250 V N 3.515 123.460 119.914 0.052 0.000 2.763 250 V HA 0.062 4.182 4.120 -0.000 0.000 0.306 250 V C 0.096 176.236 176.094 0.077 0.000 1.059 250 V CA -0.318 62.022 62.300 0.066 0.000 1.138 250 V CB -0.209 31.649 31.823 0.058 0.000 0.940 250 V HN 0.815 nan 8.190 nan 0.000 0.489 251 Y N 5.556 125.853 120.300 -0.004 0.000 2.425 251 Y HA 0.452 5.002 4.550 -0.000 0.000 0.331 251 Y C 0.349 176.285 175.900 0.060 0.000 1.157 251 Y CA -0.159 57.937 58.100 -0.006 0.000 1.372 251 Y CB 0.699 39.127 38.460 -0.054 0.000 1.253 251 Y HN 0.934 nan 8.280 nan 0.000 0.536 252 C N 3.995 122.818 119.300 -0.795 0.000 3.170 252 C HA 0.366 4.826 4.460 -0.000 0.000 0.319 252 C C 0.687 175.285 174.990 -0.655 0.000 1.260 252 C CA -0.846 57.853 59.018 -0.531 0.000 1.374 252 C CB 1.436 29.088 27.740 -0.147 0.000 1.739 252 C HN 0.861 nan 8.230 nan 0.000 0.479 253 D N 1.204 121.455 120.400 -0.248 0.000 2.182 253 D HA -0.050 4.590 4.640 -0.000 0.000 0.201 253 D C 1.675 177.901 176.300 -0.124 0.000 0.986 253 D CA 1.748 55.718 54.000 -0.050 0.000 0.847 253 D CB 0.076 40.913 40.800 0.062 0.000 0.942 253 D HN 0.690 nan 8.370 nan 0.000 0.467 254 S N 0.239 115.856 115.700 -0.139 0.000 2.677 254 S HA 0.089 4.559 4.470 -0.000 0.000 0.246 254 S C 1.090 175.583 174.600 -0.179 0.000 1.005 254 S CA -0.555 57.538 58.200 -0.178 0.000 1.062 254 S CB -0.623 62.520 63.200 -0.095 0.000 0.778 254 S HN 0.335 nan 8.310 nan 0.000 0.461 255 F N -0.094 119.756 119.950 -0.167 0.000 2.202 255 F HA -0.111 4.416 4.527 -0.000 0.000 0.301 255 F C 1.636 177.434 175.800 -0.003 0.000 1.082 255 F CA 0.722 58.655 58.000 -0.111 0.000 1.313 255 F CB -1.112 37.782 39.000 -0.175 0.000 1.024 255 F HN 0.109 nan 8.300 nan 0.000 0.495 256 V N 1.153 120.763 119.914 -0.506 0.000 2.244 256 V HA -0.239 3.881 4.120 -0.000 0.000 0.244 256 V C 2.552 178.633 176.094 -0.023 0.000 1.042 256 V CA 2.195 64.364 62.300 -0.218 0.000 1.006 256 V CB -0.815 30.793 31.823 -0.360 0.000 0.641 256 V HN 0.303 nan 8.190 nan 0.000 0.446 257 K N -0.622 119.727 120.400 -0.086 0.000 2.103 257 K HA -0.179 4.141 4.320 -0.000 0.000 0.207 257 K C 2.189 178.806 176.600 0.028 0.000 1.048 257 K CA 1.417 57.691 56.287 -0.021 0.000 0.930 257 K CB -0.287 32.183 32.500 -0.050 0.000 0.716 257 K HN 0.275 nan 8.250 nan 0.000 0.444 258 M N -0.131 119.488 119.600 0.033 0.000 2.149 258 M HA -0.142 4.338 4.480 -0.000 0.000 0.261 258 M C 2.057 178.416 176.300 0.098 0.000 1.064 258 M CA 1.394 56.727 55.300 0.054 0.000 1.102 258 M CB -0.891 31.744 32.600 0.059 0.000 1.369 258 M HN 0.106 nan 8.290 nan 0.000 0.408 259 F N 1.299 121.260 119.950 0.019 0.000 2.146 259 F HA -0.175 4.352 4.527 -0.000 0.000 0.298 259 F C 2.131 177.941 175.800 0.016 0.000 1.096 259 F CA 1.622 59.642 58.000 0.033 0.000 1.275 259 F CB -0.086 38.951 39.000 0.061 0.000 1.008 259 F HN 0.072 nan 8.300 nan 0.000 0.480 260 K N -0.580 119.937 120.400 0.196 0.000 2.057 260 K HA -0.103 4.217 4.320 -0.000 0.000 0.206 260 K C 1.768 178.351 176.600 -0.028 0.000 1.050 260 K CA 1.828 58.168 56.287 0.088 0.000 0.935 260 K CB -0.589 31.984 32.500 0.122 0.000 0.715 260 K HN 0.393 nan 8.250 nan 0.000 0.439 261 T N -1.227 113.314 114.554 -0.022 0.000 3.107 261 T HA 0.109 4.459 4.350 -0.000 0.000 0.249 261 T C 0.809 175.473 174.700 -0.060 0.000 1.096 261 T CA -0.400 61.678 62.100 -0.036 0.000 1.012 261 T CB 0.048 68.904 68.868 -0.020 0.000 0.977 261 T HN 0.028 nan 8.240 nan 0.000 0.527 262 R N 0.000 120.440 120.500 -0.099 0.000 2.786 262 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 262 R CA 0.000 56.033 56.100 -0.112 0.000 0.921 262 R CB 0.000 30.180 30.300 -0.200 0.000 0.687 262 R HN 0.000 nan 8.270 nan 0.000 0.535