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 1mrc_1_L DATA FIRST_RESID 1 DATA SEQUENCE DVVMTQTPLS LPVSLGDQAS IScRSSSNGN TYLHWYLQKP GQSPKLLIYK DATA SEQUENCE VSNRFSGVPD RFSGSGSGTD FTLKISRVEA EDLGVYFcSQ STHVPRTFGG DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGKERQNGVL NSWTDQNSKD 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 0.000 176.255 176.300 -0.076 0.000 2.045 1 D CA 0.000 53.977 54.000 -0.038 0.000 0.868 1 D CB 0.000 40.778 40.800 -0.037 0.000 0.688 2 V N -0.291 119.568 119.914 -0.092 0.000 3.081 2 V HA 0.001 4.120 4.120 -0.001 0.000 0.445 2 V C -0.229 175.825 176.094 -0.068 0.000 0.682 2 V CA 0.049 62.271 62.300 -0.130 0.000 1.978 2 V CB -1.382 30.303 31.823 -0.229 0.000 2.459 2 V HN 0.835 nan 8.190 nan 0.000 0.491 3 V N 5.606 125.495 119.914 -0.041 0.000 2.465 3 V HA 0.814 4.934 4.120 -0.001 0.000 0.279 3 V C 0.253 176.348 176.094 0.001 0.000 1.045 3 V CA -0.612 61.683 62.300 -0.009 0.000 0.938 3 V CB 1.806 33.631 31.823 0.004 0.000 0.986 3 V HN 0.739 nan 8.190 nan 0.000 0.467 4 M N 5.812 125.423 119.600 0.017 0.000 2.129 4 M HA 0.466 4.945 4.480 -0.001 0.000 0.348 4 M C 0.016 176.352 176.300 0.060 0.000 1.116 4 M CA -0.109 55.208 55.300 0.028 0.000 1.022 4 M CB 1.112 33.718 32.600 0.011 0.000 1.599 4 M HN 0.998 nan 8.290 nan 0.000 0.449 5 T N 1.203 115.797 114.554 0.067 0.000 2.841 5 T HA 0.703 5.052 4.350 -0.001 0.000 0.283 5 T C -0.402 174.361 174.700 0.104 0.000 1.000 5 T CA -0.884 61.265 62.100 0.081 0.000 0.977 5 T CB 2.126 71.033 68.868 0.064 0.000 0.979 5 T HN 0.636 nan 8.240 nan 0.000 0.446 6 Q N 0.910 120.783 119.800 0.123 0.000 2.301 6 Q HA 0.694 5.033 4.340 -0.001 0.000 0.267 6 Q C -0.708 175.366 176.000 0.124 0.000 1.035 6 Q CA -0.993 54.902 55.803 0.154 0.000 0.856 6 Q CB 2.269 31.124 28.738 0.195 0.000 1.337 6 Q HN 0.835 nan 8.270 nan 0.000 0.450 7 T N 1.509 116.140 114.554 0.129 0.000 3.071 7 T HA 0.474 4.823 4.350 -0.001 0.000 0.311 7 T C -2.773 171.981 174.700 0.089 0.000 1.042 7 T CA -1.667 60.487 62.100 0.091 0.000 1.028 7 T CB 1.468 70.379 68.868 0.073 0.000 1.068 7 T HN 0.329 nan 8.240 nan 0.000 0.451 8 P HA 0.274 nan 4.420 nan 0.000 0.282 8 P C 0.515 177.853 177.300 0.064 0.000 1.287 8 P CA -0.696 62.437 63.100 0.055 0.000 0.792 8 P CB 1.080 32.803 31.700 0.039 0.000 1.163 9 L N -1.325 119.929 121.223 0.052 0.000 2.307 9 L HA 0.193 4.532 4.340 -0.001 0.000 0.211 9 L C 1.131 178.026 176.870 0.042 0.000 1.099 9 L CA 1.458 56.328 54.840 0.049 0.000 0.816 9 L CB -1.034 41.049 42.059 0.040 0.000 0.952 9 L HN 0.524 nan 8.230 nan 0.000 0.455 10 S N 0.313 116.036 115.700 0.039 0.000 2.571 10 S HA 0.559 5.028 4.470 -0.001 0.000 0.284 10 S C -1.037 173.589 174.600 0.044 0.000 1.128 10 S CA -0.368 57.857 58.200 0.042 0.000 0.970 10 S CB 1.583 64.801 63.200 0.031 0.000 1.039 10 S HN 0.011 nan 8.310 nan 0.000 0.485 11 L N 5.224 126.479 121.223 0.053 0.000 2.415 11 L HA 0.639 4.979 4.340 -0.001 0.000 0.268 11 L C -3.048 173.854 176.870 0.053 0.000 0.984 11 L CA -1.812 53.053 54.840 0.041 0.000 0.853 11 L CB 2.110 44.183 42.059 0.024 0.000 1.215 11 L HN 0.400 nan 8.230 nan 0.000 0.419 12 P HA 0.372 nan 4.420 nan 0.000 0.294 12 P C -1.272 176.058 177.300 0.049 0.000 1.294 12 P CA -0.380 62.765 63.100 0.076 0.000 0.827 12 P CB 2.834 34.589 31.700 0.091 0.000 0.992 13 V N 2.597 122.537 119.914 0.043 0.000 2.924 13 V HA 0.366 4.485 4.120 -0.001 0.000 0.300 13 V C -0.534 175.561 176.094 0.003 0.000 1.227 13 V CA -0.493 61.815 62.300 0.013 0.000 0.954 13 V CB 2.290 34.108 31.823 -0.009 0.000 1.055 13 V HN 0.711 nan 8.190 nan 0.000 0.429 14 S N 6.545 122.239 115.700 -0.009 0.000 2.603 14 S HA 0.639 5.108 4.470 -0.001 0.000 0.268 14 S C 0.033 174.610 174.600 -0.037 0.000 1.317 14 S CA -0.727 57.456 58.200 -0.028 0.000 1.012 14 S CB 0.954 64.139 63.200 -0.026 0.000 0.926 14 S HN 0.826 nan 8.310 nan 0.000 0.539 15 L N 1.802 122.997 121.223 -0.047 0.000 2.525 15 L HA 0.331 4.670 4.340 -0.001 0.000 0.278 15 L C 1.647 178.490 176.870 -0.046 0.000 1.218 15 L CA 0.881 55.693 54.840 -0.047 0.000 0.878 15 L CB -0.416 41.613 42.059 -0.050 0.000 1.127 15 L HN 1.207 nan 8.230 nan 0.000 0.492 16 G N 1.721 110.489 108.800 -0.052 0.000 2.199 16 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.254 16 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.254 16 G C 0.065 174.930 174.900 -0.057 0.000 0.982 16 G CA 0.003 45.071 45.100 -0.054 0.000 0.632 16 G HN 0.621 nan 8.290 nan 0.000 0.529 17 D N 0.514 120.880 120.400 -0.056 0.000 2.432 17 D HA 0.583 5.222 4.640 -0.001 0.000 0.258 17 D C 0.867 177.121 176.300 -0.076 0.000 1.146 17 D CA -0.121 53.845 54.000 -0.056 0.000 1.015 17 D CB 0.480 41.254 40.800 -0.043 0.000 1.107 17 D HN 0.463 nan 8.370 nan 0.000 0.529 18 Q N -0.271 119.484 119.800 -0.075 0.000 2.227 18 Q HA 0.706 5.045 4.340 -0.001 0.000 0.245 18 Q C -0.988 174.956 176.000 -0.094 0.000 0.926 18 Q CA -0.873 54.872 55.803 -0.096 0.000 0.895 18 Q CB 1.841 30.529 28.738 -0.083 0.000 1.230 18 Q HN 0.410 nan 8.270 nan 0.000 0.450 19 A N 1.205 123.950 122.820 -0.125 0.000 2.422 19 A HA 0.703 5.022 4.320 -0.001 0.000 0.302 19 A C -1.061 176.432 177.584 -0.151 0.000 1.041 19 A CA -0.637 51.325 52.037 -0.124 0.000 0.708 19 A CB 1.741 20.658 19.000 -0.139 0.000 1.257 19 A HN 0.551 nan 8.150 nan 0.000 0.414 20 S N 1.182 116.810 115.700 -0.121 0.000 2.502 20 S HA 0.698 5.167 4.470 -0.001 0.000 0.304 20 S C -0.732 173.806 174.600 -0.104 0.000 1.097 20 S CA -0.274 57.853 58.200 -0.122 0.000 1.045 20 S CB 0.918 64.074 63.200 -0.073 0.000 1.019 20 S HN 0.542 nan 8.310 nan 0.000 0.481 21 I N 2.193 122.679 120.570 -0.140 0.000 2.436 21 I HA 0.377 4.546 4.170 -0.001 0.000 0.289 21 I C -0.248 175.930 176.117 0.103 0.000 1.010 21 I CA -0.342 60.930 61.300 -0.046 0.000 1.098 21 I CB 2.060 39.978 38.000 -0.137 0.000 1.266 21 I HN 0.438 nan 8.210 nan 0.000 0.434 22 S N 4.453 120.273 115.700 0.200 0.000 2.509 22 S HA 0.513 4.982 4.470 -0.001 0.000 0.297 22 S C -0.893 173.921 174.600 0.356 0.000 1.118 22 S CA -0.565 57.804 58.200 0.281 0.000 1.074 22 S CB 1.747 65.039 63.200 0.153 0.000 1.038 22 S HN 0.735 nan 8.310 nan 0.000 0.498 23 c N 2.976 121.810 118.600 0.390 0.000 2.481 23 c HA 0.884 5.454 4.570 -0.001 0.000 0.324 23 c C 0.011 174.229 174.090 0.213 0.000 1.170 23 c CA -0.242 56.228 56.329 0.235 0.000 1.361 23 c CB -0.065 42.455 42.510 0.017 0.000 1.977 23 c HN 1.078 nan 8.230 nan 0.000 0.459 24 R N 3.181 123.766 120.500 0.141 0.000 2.750 24 R HA 0.942 5.281 4.340 -0.001 0.000 0.281 24 R C -0.206 176.151 176.300 0.095 0.000 0.972 24 R CA 0.136 56.305 56.100 0.114 0.000 0.912 24 R CB 1.285 31.623 30.300 0.064 0.000 1.187 24 R HN 1.382 nan 8.270 nan 0.000 0.464 25 S N -0.501 115.258 115.700 0.098 0.000 2.578 25 S HA 0.410 4.879 4.470 -0.001 0.000 0.301 25 S C 1.008 175.621 174.600 0.022 0.000 1.091 25 S CA 0.022 58.259 58.200 0.060 0.000 1.032 25 S CB 1.954 65.206 63.200 0.086 0.000 1.064 25 S HN 1.327 nan 8.310 nan 0.000 0.508 26 S N 0.424 116.118 115.700 -0.009 0.000 2.522 26 S HA -0.005 4.464 4.470 -0.001 0.000 0.227 26 S C 1.173 175.745 174.600 -0.045 0.000 0.986 26 S CA 0.732 58.918 58.200 -0.024 0.000 0.929 26 S CB -0.577 62.603 63.200 -0.033 0.000 0.769 26 S HN 1.154 nan 8.310 nan 0.000 0.529 27 S N 0.826 116.537 115.700 0.018 0.000 2.546 27 S HA 0.083 4.552 4.470 -0.001 0.000 0.282 27 S C 0.997 175.616 174.600 0.032 0.000 1.074 27 S CA 0.102 58.314 58.200 0.019 0.000 1.254 27 S CB -0.813 62.392 63.200 0.007 0.000 1.103 27 S HN 0.551 nan 8.310 nan 0.000 0.589 28 N N 2.252 120.985 118.700 0.054 0.000 2.461 28 N HA 0.298 5.038 4.740 -0.001 0.000 0.188 28 N C 1.367 176.904 175.510 0.044 0.000 1.134 28 N CA 0.983 54.067 53.050 0.056 0.000 0.878 28 N CB -0.296 38.241 38.487 0.084 0.000 0.972 28 N HN 0.831 nan 8.380 nan 0.000 0.456 29 G N -0.707 108.114 108.800 0.034 0.000 2.217 29 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.246 29 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.246 29 G C -0.228 174.655 174.900 -0.029 0.000 0.990 29 G CA -0.050 45.056 45.100 0.010 0.000 0.627 29 G HN 0.478 nan 8.290 nan 0.000 0.522 30 N N 0.837 119.498 118.700 -0.065 0.000 2.515 30 N HA 0.566 5.305 4.740 -0.001 0.000 0.279 30 N C -0.335 174.985 175.510 -0.317 0.000 1.164 30 N CA 0.389 53.268 53.050 -0.286 0.000 0.982 30 N CB 1.172 39.293 38.487 -0.610 0.000 1.170 30 N HN 0.130 nan 8.380 nan 0.000 0.474 31 T N 2.219 116.560 114.554 -0.355 0.000 2.809 31 T HA 0.268 4.617 4.350 -0.001 0.000 0.296 31 T C -0.449 174.021 174.700 -0.383 0.000 1.015 31 T CA -0.306 61.670 62.100 -0.208 0.000 0.954 31 T CB -0.139 68.702 68.868 -0.044 0.000 0.950 31 T HN 0.238 nan 8.240 nan 0.000 0.450 32 Y N 3.691 123.891 120.300 -0.166 0.000 2.736 32 Y HA 0.372 4.921 4.550 -0.001 0.000 0.339 32 Y C 0.247 175.733 175.900 -0.689 0.000 1.301 32 Y CA -0.913 57.022 58.100 -0.274 0.000 1.676 32 Y CB 0.172 38.564 38.460 -0.113 0.000 1.725 32 Y HN 0.325 nan 8.280 nan 0.000 0.466 33 L N 4.318 125.114 121.223 -0.713 0.000 2.329 33 L HA 0.550 4.889 4.340 -0.001 0.000 0.279 33 L C -1.013 175.386 176.870 -0.786 0.000 1.014 33 L CA -0.340 53.969 54.840 -0.885 0.000 0.814 33 L CB 0.987 42.325 42.059 -1.201 0.000 1.257 33 L HN 0.474 nan 8.230 nan 0.000 0.424 34 H N 2.869 121.745 119.070 -0.323 0.000 2.928 34 H HA 0.407 4.962 4.556 -0.001 0.000 0.371 34 H C -1.646 173.500 175.328 -0.304 0.000 1.186 34 H CA -0.516 55.409 56.048 -0.204 0.000 1.134 34 H CB 1.457 31.142 29.762 -0.129 0.000 1.824 34 H HN 0.597 nan 8.280 nan 0.000 0.554 35 W N 0.984 122.289 121.300 0.008 0.000 2.739 35 W HA 0.490 5.149 4.660 -0.001 0.000 0.331 35 W C -1.032 175.429 176.519 -0.098 0.000 1.049 35 W CA -0.493 56.898 57.345 0.077 0.000 1.234 35 W CB 1.267 30.784 29.460 0.095 0.000 1.404 35 W HN 0.379 nan 8.180 nan 0.000 0.477 36 Y N 2.221 122.791 120.300 0.451 0.000 2.598 36 Y HA 0.703 5.253 4.550 -0.001 0.000 0.340 36 Y C -0.637 175.402 175.900 0.231 0.000 1.038 36 Y CA -1.431 56.831 58.100 0.271 0.000 1.100 36 Y CB 1.792 40.404 38.460 0.254 0.000 1.281 36 Y HN 0.168 nan 8.280 nan 0.000 0.488 37 L N 2.277 123.625 121.223 0.208 0.000 2.372 37 L HA 0.480 4.819 4.340 -0.001 0.000 0.274 37 L C -1.127 175.728 176.870 -0.025 0.000 0.988 37 L CA -0.567 54.203 54.840 -0.116 0.000 0.833 37 L CB 1.752 43.632 42.059 -0.298 0.000 1.236 37 L HN 0.704 nan 8.230 nan 0.000 0.410 38 Q N 4.446 124.232 119.800 -0.024 0.000 2.347 38 Q HA 0.442 4.782 4.340 -0.001 0.000 0.262 38 Q C -1.114 174.862 176.000 -0.040 0.000 0.980 38 Q CA -0.573 55.255 55.803 0.041 0.000 0.867 38 Q CB 1.083 29.949 28.738 0.213 0.000 1.242 38 Q HN 0.625 nan 8.270 nan 0.000 0.453 39 K N 4.745 125.127 120.400 -0.029 0.000 2.110 39 K HA 0.423 4.742 4.320 -0.001 0.000 0.263 39 K C -2.359 174.237 176.600 -0.007 0.000 0.975 39 K CA -2.040 54.229 56.287 -0.030 0.000 0.895 39 K CB 1.141 33.627 32.500 -0.024 0.000 1.060 39 K HN 0.533 nan 8.250 nan 0.000 0.448 40 P HA -0.157 nan 4.420 nan 0.000 0.259 40 P C 0.369 177.672 177.300 0.004 0.000 1.163 40 P CA 0.909 64.012 63.100 0.006 0.000 0.760 40 P CB 0.184 31.889 31.700 0.008 0.000 0.762 41 G N 2.164 110.967 108.800 0.006 0.000 2.249 41 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.273 41 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.273 41 G C -0.182 174.716 174.900 -0.004 0.000 1.036 41 G CA 0.060 45.161 45.100 0.001 0.000 0.824 41 G HN 0.686 nan 8.290 nan 0.000 0.504 42 Q N -0.743 119.054 119.800 -0.005 0.000 2.416 42 Q HA 0.584 4.923 4.340 -0.001 0.000 0.281 42 Q C 0.148 176.138 176.000 -0.016 0.000 1.067 42 Q CA -0.339 55.459 55.803 -0.008 0.000 0.809 42 Q CB 1.931 30.668 28.738 -0.003 0.000 1.418 42 Q HN 0.545 nan 8.270 nan 0.000 0.411 43 S N 0.586 116.271 115.700 -0.025 0.000 2.593 43 S HA 0.475 4.944 4.470 -0.001 0.000 0.269 43 S C -2.389 172.190 174.600 -0.034 0.000 1.334 43 S CA -1.040 57.130 58.200 -0.050 0.000 1.015 43 S CB 0.183 63.350 63.200 -0.054 0.000 0.912 43 S HN 0.269 nan 8.310 nan 0.000 0.541 44 P HA 0.415 nan 4.420 nan 0.000 0.271 44 P C -0.605 176.740 177.300 0.075 0.000 1.218 44 P CA -0.163 62.940 63.100 0.005 0.000 0.780 44 P CB 0.256 31.872 31.700 -0.139 0.000 0.901 45 K N 2.056 122.543 120.400 0.145 0.000 2.324 45 K HA 0.479 4.798 4.320 -0.001 0.000 0.253 45 K C -0.906 175.742 176.600 0.081 0.000 0.932 45 K CA -0.886 55.446 56.287 0.075 0.000 0.799 45 K CB 0.981 33.486 32.500 0.008 0.000 1.154 45 K HN 0.514 nan 8.250 nan 0.000 0.425 46 L N 2.470 123.575 121.223 -0.197 0.000 2.416 46 L HA 0.271 4.611 4.340 -0.001 0.000 0.272 46 L C 0.530 177.221 176.870 -0.298 0.000 1.161 46 L CA -0.377 54.170 54.840 -0.489 0.000 0.845 46 L CB 0.662 42.252 42.059 -0.781 0.000 1.119 46 L HN 0.750 nan 8.230 nan 0.000 0.464 47 L N 5.211 126.322 121.223 -0.187 0.000 2.453 47 L HA 0.386 4.726 4.340 -0.001 0.000 0.190 47 L C 0.441 177.323 176.870 0.020 0.000 1.093 47 L CA 0.883 55.652 54.840 -0.119 0.000 0.834 47 L CB -0.453 41.471 42.059 -0.225 0.000 1.090 47 L HN 0.463 nan 8.230 nan 0.000 0.489 48 I N -0.515 120.099 120.570 0.073 0.000 2.582 48 I HA 0.255 4.425 4.170 -0.001 0.000 0.292 48 I C -1.171 175.071 176.117 0.208 0.000 1.066 48 I CA -0.901 60.480 61.300 0.135 0.000 1.053 48 I CB 2.271 40.362 38.000 0.151 0.000 1.241 48 I HN 0.080 nan 8.210 nan 0.000 0.421 49 Y N 3.005 123.379 120.300 0.123 0.000 2.562 49 Y HA 0.553 5.102 4.550 -0.001 0.000 0.343 49 Y C 0.008 176.036 175.900 0.214 0.000 1.025 49 Y CA -1.833 56.393 58.100 0.210 0.000 1.082 49 Y CB 1.013 39.464 38.460 -0.014 0.000 1.264 49 Y HN 0.474 nan 8.280 nan 0.000 0.478 50 K N 2.359 122.975 120.400 0.360 0.000 3.278 50 K HA -0.237 4.083 4.320 -0.001 0.000 0.270 50 K C 0.274 176.832 176.600 -0.070 0.000 0.955 50 K CA 0.835 57.143 56.287 0.035 0.000 0.723 50 K CB -1.627 30.891 32.500 0.030 0.000 1.382 50 K HN 0.929 nan 8.250 nan 0.000 0.461 51 V N -3.188 116.698 119.914 -0.047 0.000 0.481 51 V HA -0.447 3.672 4.120 -0.001 0.000 0.092 51 V C 1.052 177.207 176.094 0.101 0.000 2.400 51 V CA 2.620 64.946 62.300 0.042 0.000 3.646 51 V CB -1.362 30.508 31.823 0.079 0.000 0.927 51 V HN 0.839 nan 8.190 nan 0.000 0.973 52 S N -1.148 114.549 115.700 -0.005 0.000 3.009 52 S HA 0.309 4.778 4.470 -0.001 0.000 0.254 52 S C -0.082 174.452 174.600 -0.111 0.000 1.004 52 S CA -0.145 58.044 58.200 -0.019 0.000 1.119 52 S CB 0.073 63.277 63.200 0.006 0.000 1.075 52 S HN 0.717 nan 8.310 nan 0.000 0.618 53 N N 2.252 120.780 118.700 -0.288 0.000 2.438 53 N HA 0.337 5.077 4.740 -0.001 0.000 0.282 53 N C -0.661 174.633 175.510 -0.361 0.000 1.037 53 N CA -0.418 52.368 53.050 -0.440 0.000 0.942 53 N CB 1.276 39.222 38.487 -0.901 0.000 1.136 53 N HN 0.253 nan 8.380 nan 0.000 0.481 54 R N 0.986 121.431 120.500 -0.092 0.000 2.410 54 R HA 0.258 4.597 4.340 -0.001 0.000 0.288 54 R C -0.204 176.265 176.300 0.281 0.000 1.051 54 R CA -0.527 55.627 56.100 0.090 0.000 1.021 54 R CB 0.905 31.261 30.300 0.093 0.000 1.032 54 R HN 0.452 nan 8.270 nan 0.000 0.481 55 F N 0.759 120.811 119.950 0.170 0.000 2.382 55 F HA 0.110 4.636 4.527 -0.002 0.000 0.331 55 F C 0.416 176.273 175.800 0.094 0.000 1.121 55 F CA -0.035 58.071 58.000 0.176 0.000 1.183 55 F CB 1.196 40.253 39.000 0.095 0.000 1.207 55 F HN 0.356 nan 8.300 nan 0.000 0.555 56 S N 3.228 118.618 115.700 -0.517 0.000 2.673 56 S HA 0.340 4.809 4.470 -0.001 0.000 0.308 56 S C 0.868 175.379 174.600 -0.148 0.000 1.246 56 S CA 1.165 59.153 58.200 -0.354 0.000 1.077 56 S CB -0.395 62.512 63.200 -0.488 0.000 0.814 56 S HN 1.214 nan 8.310 nan 0.000 0.503 57 G N 2.699 111.485 108.800 -0.024 0.000 2.397 57 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.211 57 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.211 57 G C 0.137 175.093 174.900 0.093 0.000 1.077 57 G CA -0.274 44.850 45.100 0.040 0.000 0.649 57 G HN 0.796 nan 8.290 nan 0.000 0.511 58 V N 5.158 125.150 119.914 0.129 0.000 2.539 58 V HA 0.278 4.397 4.120 -0.001 0.000 0.300 58 V C -0.695 175.510 176.094 0.185 0.000 1.019 58 V CA 0.164 62.554 62.300 0.149 0.000 1.160 58 V CB 0.457 32.348 31.823 0.114 0.000 0.901 58 V HN 0.499 nan 8.190 nan 0.000 0.481 59 P HA 0.162 nan 4.420 nan 0.000 0.274 59 P C 0.156 177.587 177.300 0.218 0.000 1.231 59 P CA -0.455 62.767 63.100 0.204 0.000 0.790 59 P CB 0.736 32.543 31.700 0.179 0.000 0.951 60 D N 1.121 121.584 120.400 0.105 0.000 2.389 60 D HA -0.182 4.458 4.640 -0.001 0.000 0.221 60 D C 1.473 177.775 176.300 0.003 0.000 0.974 60 D CA 0.811 54.849 54.000 0.062 0.000 0.923 60 D CB -0.358 40.458 40.800 0.026 0.000 0.892 60 D HN 0.305 nan 8.370 nan 0.000 0.518 61 R N -0.229 120.226 120.500 -0.075 0.000 2.096 61 R HA -0.029 4.310 4.340 -0.001 0.000 0.235 61 R C 0.092 176.205 176.300 -0.312 0.000 1.127 61 R CA 0.529 56.468 56.100 -0.268 0.000 0.968 61 R CB -0.398 29.603 30.300 -0.498 0.000 0.861 61 R HN 0.259 nan 8.270 nan 0.000 0.440 62 F N 1.229 121.157 119.950 -0.037 0.000 2.438 62 F HA 0.121 4.647 4.527 -0.001 0.000 0.356 62 F C 0.509 176.267 175.800 -0.071 0.000 1.099 62 F CA -0.299 57.661 58.000 -0.067 0.000 1.185 62 F CB 1.140 40.123 39.000 -0.029 0.000 1.115 62 F HN -0.102 nan 8.300 nan 0.000 0.526 63 S N 1.068 116.805 115.700 0.063 0.000 2.548 63 S HA 0.843 5.312 4.470 -0.001 0.000 0.276 63 S C -0.534 174.041 174.600 -0.042 0.000 1.129 63 S CA -0.984 57.223 58.200 0.011 0.000 0.931 63 S CB 1.560 64.752 63.200 -0.012 0.000 1.068 63 S HN 0.900 nan 8.310 nan 0.000 0.480 64 G N 0.846 109.645 108.800 -0.003 0.000 2.420 64 G HA2 0.737 4.696 3.960 -0.001 0.000 0.331 64 G HA3 0.737 4.696 3.960 -0.001 0.000 0.331 64 G C -0.528 174.434 174.900 0.102 0.000 1.168 64 G CA -0.648 44.474 45.100 0.037 0.000 0.936 64 G HN 1.341 nan 8.290 nan 0.000 0.479 65 S N -0.541 115.263 115.700 0.172 0.000 2.671 65 S HA 0.979 5.448 4.470 -0.001 0.000 0.277 65 S C -0.049 174.718 174.600 0.279 0.000 1.165 65 S CA -0.131 58.167 58.200 0.163 0.000 0.822 65 S CB 1.802 65.048 63.200 0.076 0.000 1.150 65 S HN 2.458 nan 8.310 nan 0.000 0.479 66 G N -0.419 108.481 108.800 0.167 0.000 2.359 66 G HA2 0.456 4.415 3.960 -0.001 0.000 0.303 66 G HA3 0.456 4.415 3.960 -0.001 0.000 0.303 66 G C -0.849 173.991 174.900 -0.099 0.000 1.293 66 G CA -0.035 45.058 45.100 -0.011 0.000 0.964 66 G HN 1.849 nan 8.290 nan 0.000 0.531 67 S N -1.498 113.852 115.700 -0.584 0.000 2.606 67 S HA 0.654 5.123 4.470 -0.001 0.000 0.290 67 S C 1.089 175.468 174.600 -0.368 0.000 1.103 67 S CA 1.209 59.269 58.200 -0.233 0.000 0.870 67 S CB 0.794 63.926 63.200 -0.115 0.000 1.077 67 S HN 2.935 nan 8.310 nan 0.000 0.448 68 G N 3.453 112.247 108.800 -0.010 0.000 3.434 68 G HA2 -0.416 3.543 3.960 -0.001 0.000 0.343 68 G HA3 -0.416 3.543 3.960 -0.001 0.000 0.343 68 G C 1.059 175.993 174.900 0.057 0.000 1.240 68 G CA 2.155 47.279 45.100 0.040 0.000 0.996 68 G HN 1.967 nan 8.290 nan 0.000 0.650 69 T N -2.937 111.541 114.554 -0.128 0.000 2.975 69 T HA 0.394 4.743 4.350 -0.001 0.000 0.257 69 T C 0.305 174.890 174.700 -0.192 0.000 1.003 69 T CA 0.939 63.011 62.100 -0.045 0.000 0.932 69 T CB 0.802 69.663 68.868 -0.012 0.000 1.087 69 T HN 0.437 nan 8.240 nan 0.000 0.512 70 D N 0.902 120.991 120.400 -0.518 0.000 2.425 70 D HA 0.517 5.156 4.640 -0.001 0.000 0.240 70 D C -1.496 174.373 176.300 -0.718 0.000 1.080 70 D CA -0.306 53.451 54.000 -0.405 0.000 0.836 70 D CB 1.323 41.999 40.800 -0.206 0.000 1.125 70 D HN 0.179 nan 8.370 nan 0.000 0.525 71 F N 0.377 120.402 119.950 0.124 0.000 2.563 71 F HA 0.425 4.951 4.527 -0.001 0.000 0.316 71 F C 0.506 176.520 175.800 0.357 0.000 1.076 71 F CA -0.590 57.543 58.000 0.223 0.000 0.921 71 F CB 2.283 41.413 39.000 0.216 0.000 1.209 71 F HN -0.084 nan 8.300 nan 0.000 0.462 72 T N 3.205 118.054 114.554 0.492 0.000 2.928 72 T HA 0.462 4.811 4.350 -0.001 0.000 0.296 72 T C -1.508 173.158 174.700 -0.057 0.000 1.000 72 T CA -0.449 61.794 62.100 0.239 0.000 0.989 72 T CB 1.634 70.554 68.868 0.087 0.000 1.005 72 T HN 0.407 nan 8.240 nan 0.000 0.442 73 L N 3.580 124.482 121.223 -0.535 0.000 2.275 73 L HA 0.642 4.981 4.340 -0.001 0.000 0.288 73 L C -0.503 176.110 176.870 -0.428 0.000 1.046 73 L CA -0.130 54.208 54.840 -0.837 0.000 0.805 73 L CB 0.454 41.565 42.059 -1.580 0.000 1.193 73 L HN 0.504 nan 8.230 nan 0.000 0.426 74 K N 5.541 125.777 120.400 -0.272 0.000 2.259 74 K HA 0.682 5.001 4.320 -0.001 0.000 0.249 74 K C -1.223 175.255 176.600 -0.203 0.000 0.942 74 K CA -0.438 55.730 56.287 -0.199 0.000 0.816 74 K CB 2.125 34.546 32.500 -0.131 0.000 1.155 74 K HN 0.533 nan 8.250 nan 0.000 0.428 75 I N 1.301 121.729 120.570 -0.235 0.000 2.447 75 I HA 0.121 4.290 4.170 -0.001 0.000 0.287 75 I C 0.821 176.786 176.117 -0.253 0.000 1.023 75 I CA -0.322 60.778 61.300 -0.334 0.000 1.083 75 I CB 2.045 39.825 38.000 -0.368 0.000 1.245 75 I HN 0.668 nan 8.210 nan 0.000 0.434 76 S N 4.171 119.719 115.700 -0.255 0.000 2.357 76 S HA 0.024 4.493 4.470 -0.001 0.000 0.221 76 S C 1.148 175.656 174.600 -0.153 0.000 1.031 76 S CA 1.355 59.452 58.200 -0.172 0.000 0.982 76 S CB 0.020 63.133 63.200 -0.144 0.000 0.853 76 S HN 0.710 nan 8.310 nan 0.000 0.458 77 R N 0.857 121.249 120.500 -0.181 0.000 2.576 77 R HA 0.646 4.985 4.340 -0.001 0.000 0.283 77 R C -0.715 175.498 176.300 -0.145 0.000 1.493 77 R CA -0.450 55.570 56.100 -0.134 0.000 1.170 77 R CB -0.142 30.095 30.300 -0.105 0.000 1.189 77 R HN 0.187 nan 8.270 nan 0.000 0.542 78 V N 2.549 122.387 119.914 -0.127 0.000 2.694 78 V HA 0.113 4.232 4.120 -0.001 0.000 0.306 78 V C 0.449 176.504 176.094 -0.065 0.000 1.054 78 V CA 0.494 62.735 62.300 -0.099 0.000 1.161 78 V CB 0.874 32.658 31.823 -0.065 0.000 0.916 78 V HN 0.853 nan 8.190 nan 0.000 0.490 79 E N 2.378 122.555 120.200 -0.039 0.000 2.343 79 E HA 0.570 4.919 4.350 -0.001 0.000 0.270 79 E C 0.739 177.341 176.600 0.005 0.000 0.895 79 E CA -0.400 55.988 56.400 -0.020 0.000 0.767 79 E CB 1.983 31.674 29.700 -0.015 0.000 1.248 79 E HN 0.574 nan 8.360 nan 0.000 0.440 80 A N 2.047 124.863 122.820 -0.007 0.000 1.986 80 A HA -0.265 4.054 4.320 -0.001 0.000 0.220 80 A C 1.791 179.385 177.584 0.017 0.000 1.171 80 A CA 2.049 54.083 52.037 -0.006 0.000 0.640 80 A CB -0.731 18.253 19.000 -0.027 0.000 0.811 80 A HN 0.758 nan 8.150 nan 0.000 0.451 81 E N -0.599 119.619 120.200 0.030 0.000 2.472 81 E HA -0.180 4.169 4.350 -0.001 0.000 0.200 81 E C 0.106 176.762 176.600 0.094 0.000 1.046 81 E CA 1.143 57.573 56.400 0.051 0.000 0.871 81 E CB -0.304 29.430 29.700 0.056 0.000 0.806 81 E HN 0.523 nan 8.360 nan 0.000 0.533 82 D N 1.555 122.026 120.400 0.119 0.000 2.350 82 D HA 0.082 4.721 4.640 -0.001 0.000 0.213 82 D C 1.074 177.498 176.300 0.206 0.000 1.031 82 D CA 0.012 54.144 54.000 0.219 0.000 0.861 82 D CB 0.094 41.038 40.800 0.239 0.000 0.926 82 D HN 0.346 nan 8.370 nan 0.000 0.520 83 L N -0.960 120.330 121.223 0.112 0.000 2.461 83 L HA 0.541 4.880 4.340 -0.001 0.000 0.272 83 L C 0.501 177.382 176.870 0.018 0.000 1.197 83 L CA 0.078 54.972 54.840 0.090 0.000 0.836 83 L CB 0.683 42.770 42.059 0.047 0.000 1.105 83 L HN 0.102 nan 8.230 nan 0.000 0.477 84 G N 2.151 110.945 108.800 -0.009 0.000 2.345 84 G HA2 0.267 4.226 3.960 -0.001 0.000 0.285 84 G HA3 0.267 4.226 3.960 -0.001 0.000 0.285 84 G C -1.669 173.138 174.900 -0.154 0.000 1.297 84 G CA -0.378 44.655 45.100 -0.111 0.000 0.875 84 G HN 0.608 nan 8.290 nan 0.000 0.506 85 V N 0.930 120.691 119.914 -0.254 0.000 2.384 85 V HA 0.557 4.677 4.120 -0.001 0.000 0.287 85 V C -0.971 174.832 176.094 -0.484 0.000 1.020 85 V CA -0.583 61.521 62.300 -0.327 0.000 0.850 85 V CB 0.874 32.449 31.823 -0.414 0.000 0.987 85 V HN 0.550 nan 8.190 nan 0.000 0.436 86 Y N 4.721 124.897 120.300 -0.207 0.000 2.320 86 Y HA 0.655 5.204 4.550 -0.001 0.000 0.334 86 Y C -0.183 175.700 175.900 -0.028 0.000 1.055 86 Y CA -0.405 57.699 58.100 0.007 0.000 1.143 86 Y CB 1.120 39.665 38.460 0.141 0.000 1.193 86 Y HN 0.490 nan 8.280 nan 0.000 0.477 87 F N 1.661 121.898 119.950 0.478 0.000 2.561 87 F HA 0.655 5.182 4.527 -0.001 0.000 0.321 87 F C -0.150 175.876 175.800 0.378 0.000 1.065 87 F CA -1.290 56.937 58.000 0.379 0.000 0.934 87 F CB 1.373 40.545 39.000 0.287 0.000 1.215 87 F HN 0.548 nan 8.300 nan 0.000 0.471 88 c N -0.220 118.553 118.600 0.289 0.000 2.562 88 c HA 0.932 5.501 4.570 -0.001 0.000 0.332 88 c C -0.232 173.847 174.090 -0.018 0.000 1.201 88 c CA -0.851 55.316 56.329 -0.271 0.000 1.803 88 c CB 1.035 42.972 42.510 -0.955 0.000 2.328 88 c HN 0.833 nan 8.230 nan 0.000 0.500 89 S N 0.585 116.194 115.700 -0.153 0.000 2.588 89 S HA 0.819 5.288 4.470 -0.001 0.000 0.275 89 S C -1.641 172.764 174.600 -0.325 0.000 1.130 89 S CA -0.346 57.729 58.200 -0.209 0.000 0.855 89 S CB 1.851 65.007 63.200 -0.073 0.000 1.116 89 S HN 1.145 nan 8.310 nan 0.000 0.472 90 Q N 0.593 120.201 119.800 -0.320 0.000 2.331 90 Q HA 0.695 5.034 4.340 -0.001 0.000 0.272 90 Q C -0.678 175.215 176.000 -0.180 0.000 1.062 90 Q CA -0.649 54.986 55.803 -0.280 0.000 0.806 90 Q CB 1.558 30.187 28.738 -0.182 0.000 1.312 90 Q HN 0.441 nan 8.270 nan 0.000 0.431 91 S N 0.120 115.754 115.700 -0.110 0.000 2.846 91 S HA 0.156 4.625 4.470 -0.001 0.000 0.249 91 S C 0.414 174.922 174.600 -0.153 0.000 1.028 91 S CA 0.045 58.195 58.200 -0.082 0.000 1.043 91 S CB 0.221 63.427 63.200 0.009 0.000 0.990 91 S HN 0.613 nan 8.310 nan 0.000 0.564 92 T N 1.939 116.456 114.554 -0.062 0.000 2.812 92 T HA 0.045 4.395 4.350 -0.001 0.000 0.264 92 T C 0.066 174.590 174.700 -0.294 0.000 1.042 92 T CA 1.356 63.377 62.100 -0.132 0.000 1.140 92 T CB -0.243 68.596 68.868 -0.047 0.000 0.870 92 T HN 0.625 nan 8.240 nan 0.000 0.445 93 H N -0.394 118.635 119.070 -0.067 0.000 2.499 93 H HA 0.573 5.128 4.556 -0.002 0.000 0.340 93 H C -0.648 174.635 175.328 -0.075 0.000 1.148 93 H CA -0.739 55.273 56.048 -0.059 0.000 1.215 93 H CB 1.088 30.827 29.762 -0.040 0.000 1.529 93 H HN -0.088 nan 8.280 nan 0.000 0.510 94 V N 4.795 124.739 119.914 0.050 0.000 2.407 94 V HA 0.240 4.360 4.120 -0.001 0.000 0.278 94 V C -1.610 174.494 176.094 0.017 0.000 1.037 94 V CA -1.446 60.856 62.300 0.004 0.000 0.900 94 V CB 0.798 32.610 31.823 -0.018 0.000 0.983 94 V HN 0.784 nan 8.190 nan 0.000 0.459 95 P HA 0.313 nan 4.420 nan 0.000 0.277 95 P C -0.406 176.868 177.300 -0.043 0.000 1.240 95 P CA -0.772 62.315 63.100 -0.020 0.000 0.798 95 P CB 0.785 32.477 31.700 -0.013 0.000 0.979 96 R N 0.488 120.940 120.500 -0.080 0.000 2.643 96 R HA 0.424 4.763 4.340 -0.001 0.000 0.270 96 R C -0.489 175.686 176.300 -0.210 0.000 1.061 96 R CA -0.047 55.957 56.100 -0.159 0.000 1.107 96 R CB 0.023 30.200 30.300 -0.204 0.000 0.999 96 R HN 0.373 nan 8.270 nan 0.000 0.460 97 T N 2.655 117.041 114.554 -0.280 0.000 2.900 97 T HA 0.571 4.920 4.350 -0.001 0.000 0.295 97 T C -1.274 173.216 174.700 -0.350 0.000 1.044 97 T CA -0.481 61.492 62.100 -0.211 0.000 0.995 97 T CB 0.615 69.428 68.868 -0.091 0.000 1.072 97 T HN 0.434 nan 8.240 nan 0.000 0.473 98 F N 0.381 120.297 119.950 -0.057 0.000 2.557 98 F HA 0.739 5.266 4.527 -0.002 0.000 0.336 98 F C 1.152 176.953 175.800 0.002 0.000 1.058 98 F CA -0.660 57.308 58.000 -0.054 0.000 0.988 98 F CB 1.144 40.052 39.000 -0.154 0.000 1.275 98 F HN 0.655 nan 8.300 nan 0.000 0.488 99 G N -0.487 108.493 108.800 0.300 0.000 2.532 99 G HA2 0.433 4.392 3.960 -0.001 0.000 0.291 99 G HA3 0.433 4.392 3.960 -0.001 0.000 0.291 99 G C 0.765 175.873 174.900 0.347 0.000 1.349 99 G CA -0.251 44.999 45.100 0.250 0.000 1.038 99 G HN 0.846 nan 8.290 nan 0.000 0.518 100 G N -1.720 107.254 108.800 0.290 0.000 2.441 100 G HA2 0.475 4.434 3.960 -0.001 0.000 0.212 100 G HA3 0.475 4.434 3.960 -0.001 0.000 0.212 100 G C 0.805 175.911 174.900 0.343 0.000 1.164 100 G CA 1.014 46.290 45.100 0.294 0.000 0.811 100 G HN 1.944 nan 8.290 nan 0.000 0.535 101 G N -2.310 106.591 108.800 0.168 0.000 2.348 101 G HA2 0.364 4.323 3.960 -0.001 0.000 0.606 101 G HA3 0.364 4.323 3.960 -0.001 0.000 0.606 101 G C -0.995 173.885 174.900 -0.033 0.000 1.466 101 G CA -0.281 44.712 45.100 -0.178 0.000 0.950 101 G HN 0.534 nan 8.290 nan 0.000 0.657 102 T N 1.377 115.915 114.554 -0.026 0.000 2.985 102 T HA 0.420 4.769 4.350 -0.001 0.000 0.315 102 T C 0.010 174.755 174.700 0.075 0.000 1.001 102 T CA -0.624 61.515 62.100 0.066 0.000 1.016 102 T CB 1.411 70.355 68.868 0.127 0.000 0.993 102 T HN 0.657 nan 8.240 nan 0.000 0.454 103 K N 4.069 124.494 120.400 0.042 0.000 2.349 103 K HA 0.382 4.701 4.320 -0.001 0.000 0.289 103 K C -0.295 176.369 176.600 0.105 0.000 1.064 103 K CA -0.533 55.787 56.287 0.054 0.000 0.947 103 K CB 0.448 32.967 32.500 0.031 0.000 1.007 103 K HN 0.539 nan 8.250 nan 0.000 0.478 104 L N 5.138 126.462 121.223 0.169 0.000 2.292 104 L HA 0.279 4.619 4.340 -0.001 0.000 0.284 104 L C -0.736 176.212 176.870 0.130 0.000 1.065 104 L CA -0.035 54.901 54.840 0.160 0.000 0.806 104 L CB 0.608 42.815 42.059 0.248 0.000 1.175 104 L HN 0.697 nan 8.230 nan 0.000 0.431 105 E N 5.487 125.754 120.200 0.112 0.000 2.272 105 E HA 0.409 4.758 4.350 -0.001 0.000 0.269 105 E C -1.174 175.493 176.600 0.112 0.000 0.877 105 E CA -1.056 55.419 56.400 0.126 0.000 0.755 105 E CB 2.068 31.876 29.700 0.180 0.000 1.192 105 E HN 0.367 nan 8.360 nan 0.000 0.422 106 I N 1.953 122.571 120.570 0.080 0.000 2.575 106 I HA 0.156 4.325 4.170 -0.001 0.000 0.285 106 I C 0.468 176.606 176.117 0.035 0.000 1.085 106 I CA -0.328 60.988 61.300 0.027 0.000 1.403 106 I CB 0.361 38.335 38.000 -0.043 0.000 1.409 106 I HN 0.531 nan 8.210 nan 0.000 0.557 107 K N 6.075 126.471 120.400 -0.007 0.000 2.211 107 K HA 0.522 4.842 4.320 -0.001 0.000 0.275 107 K C -0.279 176.188 176.600 -0.222 0.000 1.024 107 K CA -0.609 55.667 56.287 -0.019 0.000 0.887 107 K CB 1.752 34.285 32.500 0.055 0.000 1.084 107 K HN 0.600 nan 8.250 nan 0.000 0.463 108 R N 0.472 120.640 120.500 -0.553 0.000 2.869 108 R HA 0.637 4.976 4.340 -0.001 0.000 0.263 108 R C -1.114 174.988 176.300 -0.330 0.000 1.066 108 R CA -0.964 54.864 56.100 -0.453 0.000 0.960 108 R CB 0.448 30.440 30.300 -0.513 0.000 1.221 108 R HN 0.443 nan 8.270 nan 0.000 0.474 109 A N 0.848 123.582 122.820 -0.143 0.000 2.445 109 A HA 0.236 4.555 4.320 -0.001 0.000 0.242 109 A C -0.687 176.963 177.584 0.111 0.000 1.075 109 A CA -0.188 51.851 52.037 0.003 0.000 0.777 109 A CB -0.323 18.683 19.000 0.010 0.000 1.013 109 A HN 0.701 nan 8.150 nan 0.000 0.493 110 D N 0.389 120.914 120.400 0.208 0.000 2.506 110 D HA 0.414 5.053 4.640 -0.001 0.000 0.234 110 D C 0.184 176.642 176.300 0.264 0.000 1.143 110 D CA 1.781 55.966 54.000 0.309 0.000 0.871 110 D CB 0.615 41.551 40.800 0.226 0.000 1.190 110 D HN 0.792 nan 8.370 nan 0.000 0.459 111 A N 1.037 124.069 122.820 0.354 0.000 2.455 111 A HA 0.729 5.048 4.320 -0.001 0.000 0.300 111 A C -0.714 177.042 177.584 0.286 0.000 1.040 111 A CA -0.678 51.521 52.037 0.270 0.000 0.697 111 A CB 1.546 20.690 19.000 0.240 0.000 1.265 111 A HN 0.566 nan 8.150 nan 0.000 0.407 112 A N 3.441 126.367 122.820 0.176 0.000 2.316 112 A HA 0.840 5.159 4.320 -0.001 0.000 0.284 112 A C -2.339 175.268 177.584 0.038 0.000 1.115 112 A CA -1.595 50.486 52.037 0.073 0.000 0.812 112 A CB 0.005 19.057 19.000 0.086 0.000 1.064 112 A HN 0.619 nan 8.150 nan 0.000 0.489 113 P HA 0.228 nan 4.420 nan 0.000 0.274 113 P C -0.331 177.000 177.300 0.050 0.000 1.237 113 P CA 0.080 63.220 63.100 0.067 0.000 0.793 113 P CB 0.938 32.584 31.700 -0.089 0.000 0.977 114 T N -0.626 113.985 114.554 0.095 0.000 2.788 114 T HA 0.401 4.750 4.350 -0.001 0.000 0.296 114 T C -0.184 174.562 174.700 0.077 0.000 1.009 114 T CA -0.588 61.552 62.100 0.067 0.000 0.949 114 T CB -0.153 68.759 68.868 0.072 0.000 0.946 114 T HN 0.083 nan 8.240 nan 0.000 0.453 115 V N 4.152 124.083 119.914 0.028 0.000 2.785 115 V HA 0.681 4.800 4.120 -0.001 0.000 0.300 115 V C 0.343 176.432 176.094 -0.008 0.000 1.062 115 V CA -0.535 61.771 62.300 0.009 0.000 1.029 115 V CB 1.586 33.375 31.823 -0.057 0.000 1.024 115 V HN 1.101 nan 8.190 nan 0.000 0.477 116 S N 3.611 119.291 115.700 -0.035 0.000 2.546 116 S HA 0.671 5.140 4.470 -0.001 0.000 0.272 116 S C -0.825 173.543 174.600 -0.385 0.000 1.140 116 S CA -0.415 57.662 58.200 -0.205 0.000 0.920 116 S CB 1.884 65.055 63.200 -0.048 0.000 1.083 116 S HN 0.689 nan 8.310 nan 0.000 0.476 117 I N 2.295 122.518 120.570 -0.578 0.000 2.608 117 I HA 0.728 4.897 4.170 -0.001 0.000 0.295 117 I C -2.039 173.650 176.117 -0.713 0.000 1.049 117 I CA -1.113 59.962 61.300 -0.375 0.000 1.063 117 I CB 1.245 39.247 38.000 0.003 0.000 1.248 117 I HN 0.633 nan 8.210 nan 0.000 0.424 118 F N 7.138 127.065 119.950 -0.038 0.000 2.547 118 F HA 0.580 5.106 4.527 -0.001 0.000 0.316 118 F C -2.263 173.375 175.800 -0.270 0.000 1.121 118 F CA -1.928 55.971 58.000 -0.169 0.000 0.911 118 F CB 1.575 40.475 39.000 -0.166 0.000 1.179 118 F HN 0.230 nan 8.300 nan 0.000 0.443 119 P HA 0.298 nan 4.420 nan 0.000 0.277 119 P C -2.723 174.401 177.300 -0.294 0.000 1.271 119 P CA -1.671 61.069 63.100 -0.601 0.000 0.795 119 P CB 0.276 31.380 31.700 -0.993 0.000 1.101 120 P HA 0.047 nan 4.420 nan 0.000 0.269 120 P C 0.160 177.323 177.300 -0.228 0.000 1.209 120 P CA 0.289 63.179 63.100 -0.350 0.000 0.776 120 P CB 0.171 31.500 31.700 -0.618 0.000 0.876 121 S N 0.346 115.945 115.700 -0.168 0.000 2.632 121 S HA 0.172 4.641 4.470 -0.001 0.000 0.271 121 S C 1.205 175.748 174.600 -0.096 0.000 1.260 121 S CA -0.240 57.893 58.200 -0.112 0.000 1.010 121 S CB 0.615 63.761 63.200 -0.090 0.000 0.965 121 S HN 0.373 nan 8.310 nan 0.000 0.534 122 S N 1.264 116.927 115.700 -0.062 0.000 2.370 122 S HA -0.175 4.294 4.470 -0.001 0.000 0.226 122 S C 1.566 176.140 174.600 -0.043 0.000 1.033 122 S CA 1.467 59.642 58.200 -0.041 0.000 1.011 122 S CB -0.724 62.461 63.200 -0.025 0.000 0.852 122 S HN 0.856 nan 8.310 nan 0.000 0.457 123 E N 1.362 121.533 120.200 -0.047 0.000 2.051 123 E HA -0.227 4.122 4.350 -0.001 0.000 0.192 123 E C 2.352 178.921 176.600 -0.052 0.000 0.991 123 E CA 1.185 57.559 56.400 -0.043 0.000 0.799 123 E CB -0.224 29.451 29.700 -0.042 0.000 0.748 123 E HN 0.617 nan 8.360 nan 0.000 0.449 124 Q N 0.480 120.237 119.800 -0.072 0.000 2.079 124 Q HA -0.183 4.156 4.340 -0.001 0.000 0.200 124 Q C 2.204 178.156 176.000 -0.080 0.000 0.974 124 Q CA 0.795 56.549 55.803 -0.082 0.000 0.840 124 Q CB 0.075 28.746 28.738 -0.112 0.000 0.898 124 Q HN 0.156 nan 8.270 nan 0.000 0.430 125 L N 0.839 122.009 121.223 -0.089 0.000 2.013 125 L HA -0.194 4.146 4.340 -0.001 0.000 0.212 125 L C 2.664 179.515 176.870 -0.031 0.000 1.073 125 L CA 2.501 57.301 54.840 -0.066 0.000 0.753 125 L CB -1.540 40.488 42.059 -0.051 0.000 0.890 125 L HN 0.503 nan 8.230 nan 0.000 0.432 126 T N -4.771 109.767 114.554 -0.027 0.000 3.098 126 T HA -0.034 4.316 4.350 -0.001 0.000 0.266 126 T C 1.601 176.291 174.700 -0.017 0.000 1.145 126 T CA 1.166 63.257 62.100 -0.015 0.000 1.092 126 T CB -0.453 68.406 68.868 -0.014 0.000 0.908 126 T HN 0.388 nan 8.240 nan 0.000 0.526 127 S N -0.130 115.555 115.700 -0.025 0.000 2.556 127 S HA 0.606 5.075 4.470 -0.001 0.000 0.216 127 S C 1.730 176.318 174.600 -0.020 0.000 0.970 127 S CA 0.266 58.453 58.200 -0.023 0.000 0.912 127 S CB -0.351 62.831 63.200 -0.029 0.000 0.790 127 S HN 1.238 nan 8.310 nan 0.000 0.504 128 G N -0.517 108.272 108.800 -0.019 0.000 2.213 128 G HA2 0.014 3.973 3.960 -0.001 0.000 0.236 128 G HA3 0.014 3.973 3.960 -0.001 0.000 0.236 128 G C 0.541 175.431 174.900 -0.017 0.000 0.991 128 G CA 0.135 45.229 45.100 -0.010 0.000 0.629 128 G HN 1.406 nan 8.290 nan 0.000 0.517 129 G N -0.825 107.951 108.800 -0.040 0.000 2.537 129 G HA2 0.879 4.838 3.960 -0.001 0.000 0.323 129 G HA3 0.879 4.838 3.960 -0.001 0.000 0.323 129 G C -0.474 174.360 174.900 -0.111 0.000 1.207 129 G CA -0.059 45.006 45.100 -0.058 0.000 0.976 129 G HN 1.678 nan 8.290 nan 0.000 0.487 130 A N 0.329 123.059 122.820 -0.149 0.000 2.547 130 A HA 0.668 4.987 4.320 -0.001 0.000 0.279 130 A C -0.359 177.056 177.584 -0.282 0.000 1.088 130 A CA -0.448 51.413 52.037 -0.293 0.000 0.796 130 A CB 1.064 19.784 19.000 -0.466 0.000 1.308 130 A HN 0.725 nan 8.150 nan 0.000 0.415 131 S N 0.957 116.502 115.700 -0.259 0.000 2.442 131 S HA 0.537 5.006 4.470 -0.001 0.000 0.297 131 S C -0.087 174.364 174.600 -0.249 0.000 1.131 131 S CA -0.514 57.552 58.200 -0.224 0.000 1.092 131 S CB 1.473 64.579 63.200 -0.157 0.000 0.998 131 S HN 1.524 nan 8.310 nan 0.000 0.478 132 V N 5.023 124.780 119.914 -0.262 0.000 2.384 132 V HA 0.705 4.824 4.120 -0.001 0.000 0.287 132 V C -0.689 175.363 176.094 -0.070 0.000 1.020 132 V CA -0.356 61.857 62.300 -0.144 0.000 0.850 132 V CB 1.161 32.941 31.823 -0.072 0.000 0.987 132 V HN 0.610 nan 8.190 nan 0.000 0.436 133 V N 5.861 125.823 119.914 0.081 0.000 2.630 133 V HA 0.599 4.718 4.120 -0.001 0.000 0.305 133 V C -0.070 176.134 176.094 0.182 0.000 1.046 133 V CA -0.468 61.882 62.300 0.084 0.000 0.934 133 V CB 1.604 33.343 31.823 -0.140 0.000 1.003 133 V HN 1.089 nan 8.190 nan 0.000 0.451 134 c N 5.170 123.839 118.600 0.114 0.000 2.481 134 c HA 0.757 5.326 4.570 -0.001 0.000 0.324 134 c C -1.209 172.868 174.090 -0.022 0.000 1.170 134 c CA -0.607 55.736 56.329 0.024 0.000 1.361 134 c CB 0.278 42.806 42.510 0.030 0.000 1.977 134 c HN 0.666 nan 8.230 nan 0.000 0.459 135 F N 5.639 125.708 119.950 0.198 0.000 2.458 135 F HA 0.689 5.215 4.527 -0.002 0.000 0.336 135 F C -0.120 175.738 175.800 0.097 0.000 1.114 135 F CA -1.135 56.961 58.000 0.158 0.000 0.987 135 F CB 1.446 40.576 39.000 0.218 0.000 1.130 135 F HN 0.292 nan 8.300 nan 0.000 0.458 136 L N 4.675 126.079 121.223 0.302 0.000 2.337 136 L HA 0.427 4.766 4.340 -0.001 0.000 0.269 136 L C -0.536 176.564 176.870 0.385 0.000 1.018 136 L CA -0.321 54.661 54.840 0.235 0.000 0.876 136 L CB 0.302 42.412 42.059 0.084 0.000 1.236 136 L HN 0.404 nan 8.230 nan 0.000 0.436 137 N N 2.141 121.006 118.700 0.276 0.000 2.443 137 N HA 0.321 5.060 4.740 -0.001 0.000 0.295 137 N C -0.177 175.421 175.510 0.146 0.000 1.076 137 N CA -0.693 52.462 53.050 0.176 0.000 0.919 137 N CB 1.154 39.696 38.487 0.091 0.000 1.176 137 N HN 0.432 nan 8.380 nan 0.000 0.487 138 N N -0.251 118.450 118.700 0.002 0.000 2.726 138 N HA -0.203 4.537 4.740 -0.001 0.000 0.253 138 N C -1.321 174.236 175.510 0.079 0.000 1.059 138 N CA 0.504 53.544 53.050 -0.018 0.000 0.701 138 N CB -1.527 36.973 38.487 0.022 0.000 0.899 138 N HN 0.478 nan 8.380 nan 0.000 0.548 139 F N -1.847 118.177 119.950 0.123 0.000 2.575 139 F HA 0.848 5.374 4.527 -0.001 0.000 0.330 139 F C -0.342 175.663 175.800 0.341 0.000 1.056 139 F CA -1.466 56.602 58.000 0.113 0.000 0.964 139 F CB 1.207 40.122 39.000 -0.140 0.000 1.258 139 F HN 0.007 nan 8.300 nan 0.000 0.484 140 Y N 2.081 122.697 120.300 0.527 0.000 2.442 140 Y HA 0.484 5.033 4.550 -0.002 0.000 0.330 140 Y C -2.967 173.237 175.900 0.506 0.000 1.100 140 Y CA -2.346 56.053 58.100 0.498 0.000 1.034 140 Y CB 2.372 41.003 38.460 0.286 0.000 1.285 140 Y HN 0.526 nan 8.280 nan 0.000 0.440 141 P HA 0.162 nan 4.420 nan 0.000 0.274 141 P C -0.044 177.240 177.300 -0.027 0.000 1.256 141 P CA 0.143 62.918 63.100 -0.541 0.000 0.795 141 P CB 0.871 32.341 31.700 -0.383 0.000 1.038 142 K N 0.227 120.411 120.400 -0.360 0.000 2.519 142 K HA -0.097 4.223 4.320 -0.001 0.000 0.196 142 K C 0.488 177.147 176.600 0.098 0.000 1.041 142 K CA 1.351 57.464 56.287 -0.290 0.000 0.954 142 K CB -1.090 30.844 32.500 -0.942 0.000 0.774 142 K HN 0.490 nan 8.250 nan 0.000 0.480 143 D N 0.073 120.490 120.400 0.028 0.000 2.325 143 D HA 0.460 5.099 4.640 -0.001 0.000 0.251 143 D C -0.586 175.782 176.300 0.112 0.000 1.196 143 D CA 0.057 54.082 54.000 0.042 0.000 0.866 143 D CB 0.747 41.515 40.800 -0.053 0.000 1.101 143 D HN 0.456 nan 8.370 nan 0.000 0.476 144 I N 0.802 121.452 120.570 0.133 0.000 2.787 144 I HA 0.369 4.539 4.170 -0.001 0.000 0.294 144 I C -1.236 174.917 176.117 0.059 0.000 1.365 144 I CA -0.355 60.961 61.300 0.027 0.000 1.029 144 I CB 1.758 39.578 38.000 -0.300 0.000 1.313 144 I HN 0.331 nan 8.210 nan 0.000 0.431 145 N N 5.502 124.199 118.700 -0.004 0.000 2.314 145 N HA 0.750 5.489 4.740 -0.001 0.000 0.294 145 N C -1.585 173.888 175.510 -0.062 0.000 1.029 145 N CA -0.454 52.598 53.050 0.003 0.000 0.845 145 N CB 2.350 40.842 38.487 0.008 0.000 1.321 145 N HN 0.346 nan 8.380 nan 0.000 0.481 146 V N -0.121 119.752 119.914 -0.069 0.000 2.581 146 V HA 0.975 5.094 4.120 -0.001 0.000 0.303 146 V C 0.375 176.396 176.094 -0.121 0.000 1.041 146 V CA -0.929 61.284 62.300 -0.144 0.000 0.907 146 V CB 1.036 32.756 31.823 -0.172 0.000 0.994 146 V HN 1.134 nan 8.190 nan 0.000 0.442 147 K N 2.663 122.939 120.400 -0.208 0.000 2.507 147 K HA 0.628 4.947 4.320 -0.001 0.000 0.251 147 K C -1.476 174.982 176.600 -0.237 0.000 0.943 147 K CA -0.584 55.624 56.287 -0.131 0.000 0.794 147 K CB 1.312 33.762 32.500 -0.084 0.000 1.188 147 K HN 0.705 nan 8.250 nan 0.000 0.428 148 W N 2.055 123.342 121.300 -0.022 0.000 2.417 148 W HA 0.549 5.208 4.660 -0.001 0.000 0.317 148 W C 0.340 176.831 176.519 -0.047 0.000 1.121 148 W CA -0.360 56.973 57.345 -0.021 0.000 1.208 148 W CB 1.758 31.218 29.460 0.001 0.000 1.253 148 W HN 0.463 nan 8.180 nan 0.000 0.533 149 K N 4.808 125.318 120.400 0.184 0.000 2.507 149 K HA 0.464 4.783 4.320 -0.001 0.000 0.251 149 K C -1.079 175.498 176.600 -0.038 0.000 0.943 149 K CA -0.826 55.483 56.287 0.036 0.000 0.794 149 K CB 2.175 34.656 32.500 -0.031 0.000 1.188 149 K HN 0.394 nan 8.250 nan 0.000 0.428 150 I N 3.118 123.601 120.570 -0.145 0.000 2.330 150 I HA 0.075 4.245 4.170 -0.001 0.000 0.286 150 I C -0.527 175.397 176.117 -0.322 0.000 1.025 150 I CA -0.302 60.769 61.300 -0.381 0.000 1.197 150 I CB 0.806 38.502 38.000 -0.505 0.000 1.358 150 I HN 0.659 nan 8.210 nan 0.000 0.467 151 D N 5.549 125.765 120.400 -0.308 0.000 2.718 151 D HA -0.165 4.475 4.640 -0.001 0.000 0.242 151 D C 1.182 177.409 176.300 -0.121 0.000 1.123 151 D CA 1.513 55.403 54.000 -0.184 0.000 0.690 151 D CB -0.814 39.917 40.800 -0.115 0.000 1.059 151 D HN 1.093 nan 8.370 nan 0.000 0.429 152 G N -1.423 107.309 108.800 -0.114 0.000 2.196 152 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.268 152 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.268 152 G C 0.492 175.353 174.900 -0.065 0.000 0.975 152 G CA 1.476 46.530 45.100 -0.078 0.000 0.648 152 G HN 1.092 nan 8.290 nan 0.000 0.538 153 K N 0.722 121.074 120.400 -0.079 0.000 2.240 153 K HA 0.746 5.065 4.320 -0.001 0.000 0.271 153 K C 0.208 176.779 176.600 -0.048 0.000 1.018 153 K CA 0.152 56.403 56.287 -0.061 0.000 0.874 153 K CB 0.908 33.368 32.500 -0.067 0.000 1.098 153 K HN 0.628 nan 8.250 nan 0.000 0.458 154 E N 1.545 121.732 120.200 -0.021 0.000 2.465 154 E HA 0.077 4.426 4.350 -0.001 0.000 0.260 154 E C -0.431 176.181 176.600 0.020 0.000 0.980 154 E CA -0.141 56.264 56.400 0.009 0.000 0.927 154 E CB 0.495 30.201 29.700 0.010 0.000 0.934 154 E HN 0.446 nan 8.360 nan 0.000 0.459 155 R N 2.752 123.292 120.500 0.067 0.000 2.343 155 R HA 0.260 4.599 4.340 -0.001 0.000 0.320 155 R C 0.302 176.659 176.300 0.094 0.000 0.956 155 R CA 0.560 56.697 56.100 0.061 0.000 0.836 155 R CB 1.308 31.647 30.300 0.064 0.000 1.151 155 R HN 0.578 nan 8.270 nan 0.000 0.450 156 Q N 2.753 122.586 119.800 0.056 0.000 2.322 156 Q HA 0.258 4.597 4.340 -0.001 0.000 0.250 156 Q C -0.186 175.841 176.000 0.045 0.000 0.853 156 Q CA 0.653 56.494 55.803 0.063 0.000 0.951 156 Q CB -0.235 28.532 28.738 0.049 0.000 1.114 156 Q HN 0.791 nan 8.270 nan 0.000 0.523 157 N N -0.566 118.147 118.700 0.022 0.000 2.456 157 N HA 0.487 5.226 4.740 -0.001 0.000 0.288 157 N C 0.517 176.019 175.510 -0.012 0.000 1.059 157 N CA 0.263 53.319 53.050 0.010 0.000 0.946 157 N CB 1.502 39.993 38.487 0.007 0.000 1.150 157 N HN 0.485 nan 8.380 nan 0.000 0.479 158 G N 0.111 108.903 108.800 -0.014 0.000 2.157 158 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.239 158 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.239 158 G C -0.171 174.689 174.900 -0.067 0.000 0.982 158 G CA 0.201 45.277 45.100 -0.040 0.000 0.650 158 G HN 0.595 nan 8.290 nan 0.000 0.527 159 V N -0.086 119.808 119.914 -0.034 0.000 2.483 159 V HA 0.893 5.012 4.120 -0.001 0.000 0.295 159 V C -0.183 175.928 176.094 0.029 0.000 1.035 159 V CA -1.222 61.063 62.300 -0.026 0.000 0.896 159 V CB 1.576 33.427 31.823 0.047 0.000 0.986 159 V HN 0.335 nan 8.190 nan 0.000 0.447 160 L N 5.974 127.215 121.223 0.029 0.000 2.329 160 L HA 0.664 5.003 4.340 -0.001 0.000 0.279 160 L C -0.207 176.695 176.870 0.053 0.000 1.014 160 L CA -0.104 54.763 54.840 0.045 0.000 0.814 160 L CB 1.916 43.994 42.059 0.032 0.000 1.257 160 L HN 0.712 nan 8.230 nan 0.000 0.424 161 N N 2.116 120.838 118.700 0.035 0.000 2.346 161 N HA 0.757 5.497 4.740 -0.001 0.000 0.289 161 N C -0.837 174.638 175.510 -0.057 0.000 1.027 161 N CA -0.421 52.586 53.050 -0.071 0.000 0.864 161 N CB 2.062 40.437 38.487 -0.188 0.000 1.370 161 N HN 0.723 nan 8.380 nan 0.000 0.481 162 S N 1.457 117.103 115.700 -0.090 0.000 2.521 162 S HA 0.613 5.082 4.470 -0.001 0.000 0.295 162 S C -0.697 173.893 174.600 -0.016 0.000 1.098 162 S CA -0.834 57.396 58.200 0.050 0.000 0.999 162 S CB 1.245 64.501 63.200 0.094 0.000 1.034 162 S HN 0.356 nan 8.310 nan 0.000 0.483 163 W N 1.064 122.438 121.300 0.123 0.000 2.481 163 W HA 0.616 5.275 4.660 -0.002 0.000 0.369 163 W C -0.179 176.406 176.519 0.111 0.000 1.235 163 W CA -0.346 57.081 57.345 0.136 0.000 1.344 163 W CB 1.948 31.482 29.460 0.123 0.000 1.360 163 W HN 0.524 nan 8.180 nan 0.000 0.658 164 T N 1.746 116.543 114.554 0.405 0.000 2.887 164 T HA 0.155 4.504 4.350 -0.001 0.000 0.288 164 T C -0.339 174.531 174.700 0.283 0.000 1.021 164 T CA -0.553 61.690 62.100 0.239 0.000 1.000 164 T CB 1.424 70.366 68.868 0.123 0.000 1.034 164 T HN 0.106 nan 8.240 nan 0.000 0.467 165 D N 1.642 122.148 120.400 0.177 0.000 2.361 165 D HA 0.053 4.692 4.640 -0.001 0.000 0.239 165 D C 0.511 176.842 176.300 0.052 0.000 1.200 165 D CA -0.021 54.075 54.000 0.160 0.000 0.915 165 D CB 0.496 41.346 40.800 0.083 0.000 1.170 165 D HN 0.460 nan 8.370 nan 0.000 0.444 166 Q N 0.920 120.684 119.800 -0.059 0.000 2.286 166 Q HA -0.082 4.257 4.340 -0.001 0.000 0.290 166 Q C -0.165 175.686 176.000 -0.248 0.000 1.049 166 Q CA -0.154 55.367 55.803 -0.470 0.000 0.923 166 Q CB 0.369 28.874 28.738 -0.388 0.000 1.183 166 Q HN 0.211 nan 8.270 nan 0.000 0.383 167 N N 1.350 119.886 118.700 -0.273 0.000 2.468 167 N HA -0.056 4.683 4.740 -0.001 0.000 0.265 167 N C 0.427 175.865 175.510 -0.120 0.000 1.199 167 N CA 0.520 53.478 53.050 -0.153 0.000 0.928 167 N CB 0.908 39.311 38.487 -0.141 0.000 1.059 167 N HN 0.623 nan 8.380 nan 0.000 0.467 168 S N 2.316 117.971 115.700 -0.076 0.000 2.469 168 S HA -0.153 4.316 4.470 -0.001 0.000 0.238 168 S C 1.888 176.459 174.600 -0.048 0.000 0.998 168 S CA 1.379 59.549 58.200 -0.051 0.000 0.957 168 S CB -0.415 62.767 63.200 -0.029 0.000 0.764 168 S HN 0.714 nan 8.310 nan 0.000 0.514 169 K N 2.028 122.395 120.400 -0.055 0.000 2.128 169 K HA 0.044 4.363 4.320 -0.001 0.000 0.202 169 K C 1.343 177.910 176.600 -0.056 0.000 1.050 169 K CA 1.278 57.537 56.287 -0.047 0.000 0.966 169 K CB -0.710 31.764 32.500 -0.042 0.000 0.759 169 K HN 0.749 nan 8.250 nan 0.000 0.454 170 D N -2.483 117.871 120.400 -0.075 0.000 2.636 170 D HA 0.146 4.785 4.640 -0.001 0.000 0.270 170 D C -0.084 176.145 176.300 -0.119 0.000 1.430 170 D CA 0.537 54.488 54.000 -0.082 0.000 0.796 170 D CB -0.194 40.570 40.800 -0.061 0.000 1.117 170 D HN 0.107 nan 8.370 nan 0.000 0.480 171 S N -0.740 114.872 115.700 -0.146 0.000 3.225 171 S HA -0.223 4.247 4.470 -0.001 0.000 0.308 171 S C 0.808 175.266 174.600 -0.236 0.000 1.270 171 S CA 1.435 59.513 58.200 -0.203 0.000 1.011 171 S CB -2.586 60.492 63.200 -0.203 0.000 1.138 171 S HN 0.873 nan 8.310 nan 0.000 0.661 172 T N -1.350 113.085 114.554 -0.199 0.000 2.862 172 T HA 0.709 5.058 4.350 -0.001 0.000 0.276 172 T C -0.086 174.373 174.700 -0.401 0.000 0.974 172 T CA -0.560 61.461 62.100 -0.132 0.000 0.966 172 T CB 0.837 69.664 68.868 -0.069 0.000 1.072 172 T HN 0.194 nan 8.240 nan 0.000 0.538 173 Y N -1.009 119.104 120.300 -0.312 0.000 2.650 173 Y HA 0.706 5.255 4.550 -0.002 0.000 0.331 173 Y C 0.637 176.056 175.900 -0.802 0.000 1.082 173 Y CA -0.852 56.962 58.100 -0.476 0.000 1.171 173 Y CB 2.442 40.628 38.460 -0.457 0.000 1.326 173 Y HN 0.818 nan 8.280 nan 0.000 0.513 174 S N 0.969 116.507 115.700 -0.268 0.000 2.638 174 S HA 0.743 5.212 4.470 -0.001 0.000 0.274 174 S C -1.575 173.110 174.600 0.141 0.000 1.157 174 S CA -0.889 57.255 58.200 -0.093 0.000 0.826 174 S CB 2.294 65.473 63.200 -0.035 0.000 1.139 174 S HN 0.609 nan 8.310 nan 0.000 0.474 175 M N 1.979 121.696 119.600 0.195 0.000 2.562 175 M HA 0.483 4.962 4.480 -0.001 0.000 0.281 175 M C -1.894 174.471 176.300 0.109 0.000 1.195 175 M CA -0.322 54.980 55.300 0.004 0.000 0.888 175 M CB 1.994 34.459 32.600 -0.225 0.000 1.731 175 M HN 0.750 nan 8.290 nan 0.000 0.493 176 S N 1.851 117.594 115.700 0.073 0.000 2.500 176 S HA 0.760 5.229 4.470 -0.001 0.000 0.301 176 S C -1.157 173.494 174.600 0.085 0.000 1.092 176 S CA -0.539 57.801 58.200 0.235 0.000 1.030 176 S CB 1.978 65.396 63.200 0.364 0.000 1.031 176 S HN 0.690 nan 8.310 nan 0.000 0.483 177 S N 2.090 117.871 115.700 0.135 0.000 2.519 177 S HA 0.698 5.167 4.470 -0.001 0.000 0.309 177 S C -1.022 173.767 174.600 0.316 0.000 1.100 177 S CA -0.393 57.933 58.200 0.210 0.000 1.059 177 S CB 1.137 64.494 63.200 0.262 0.000 1.008 177 S HN 0.824 nan 8.310 nan 0.000 0.478 178 T N 5.246 119.908 114.554 0.180 0.000 2.847 178 T HA 0.397 4.747 4.350 -0.001 0.000 0.291 178 T C -1.041 173.541 174.700 -0.196 0.000 0.998 178 T CA -0.394 61.714 62.100 0.015 0.000 0.967 178 T CB 0.957 69.821 68.868 -0.007 0.000 0.954 178 T HN 0.527 nan 8.240 nan 0.000 0.441 179 L N 4.335 125.221 121.223 -0.562 0.000 2.257 179 L HA 0.670 5.009 4.340 -0.001 0.000 0.290 179 L C 0.168 176.796 176.870 -0.404 0.000 1.044 179 L CA 0.117 54.535 54.840 -0.703 0.000 0.810 179 L CB 1.060 42.283 42.059 -1.394 0.000 1.193 179 L HN 0.627 nan 8.230 nan 0.000 0.425 180 T N 5.818 120.225 114.554 -0.245 0.000 2.797 180 T HA 0.792 5.142 4.350 -0.001 0.000 0.279 180 T C -0.634 173.999 174.700 -0.111 0.000 0.991 180 T CA -0.406 61.594 62.100 -0.166 0.000 0.979 180 T CB 0.526 69.323 68.868 -0.118 0.000 0.943 180 T HN 0.489 nan 8.240 nan 0.000 0.444 181 L N 2.546 123.720 121.223 -0.082 0.000 2.389 181 L HA 0.703 5.042 4.340 -0.001 0.000 0.249 181 L C 0.714 177.583 176.870 -0.001 0.000 1.083 181 L CA -1.279 53.553 54.840 -0.013 0.000 0.876 181 L CB 1.227 43.321 42.059 0.058 0.000 1.489 181 L HN 0.746 nan 8.230 nan 0.000 0.412 182 T N -3.507 111.070 114.554 0.037 0.000 2.816 182 T HA 0.279 4.628 4.350 -0.001 0.000 0.282 182 T C 0.904 175.650 174.700 0.077 0.000 0.993 182 T CA -0.571 61.551 62.100 0.036 0.000 0.994 182 T CB 0.933 69.826 68.868 0.040 0.000 1.025 182 T HN 0.510 nan 8.240 nan 0.000 0.529 183 K N 0.803 121.240 120.400 0.061 0.000 2.032 183 K HA -0.159 4.160 4.320 -0.001 0.000 0.209 183 K C 1.717 178.411 176.600 0.157 0.000 1.048 183 K CA 2.195 58.543 56.287 0.102 0.000 0.927 183 K CB -0.705 31.831 32.500 0.060 0.000 0.712 183 K HN 0.731 nan 8.250 nan 0.000 0.441 184 D N 0.215 120.678 120.400 0.104 0.000 2.084 184 D HA -0.141 4.498 4.640 -0.001 0.000 0.194 184 D C 1.903 178.270 176.300 0.112 0.000 0.990 184 D CA 1.378 55.430 54.000 0.087 0.000 0.826 184 D CB -0.044 40.788 40.800 0.054 0.000 0.971 184 D HN 0.312 nan 8.370 nan 0.000 0.453 185 E N -0.484 119.801 120.200 0.142 0.000 2.070 185 E HA -0.248 4.101 4.350 -0.001 0.000 0.197 185 E C 1.885 178.678 176.600 0.322 0.000 1.004 185 E CA 0.900 57.425 56.400 0.209 0.000 0.805 185 E CB -0.203 29.610 29.700 0.188 0.000 0.744 185 E HN 0.377 nan 8.360 nan 0.000 0.451 186 Y N 1.986 122.392 120.300 0.177 0.000 2.128 186 Y HA -0.221 4.328 4.550 -0.001 0.000 0.284 186 Y C 1.919 177.958 175.900 0.231 0.000 1.154 186 Y CA 1.661 59.888 58.100 0.211 0.000 1.149 186 Y CB 0.091 38.574 38.460 0.038 0.000 0.976 186 Y HN -0.026 nan 8.280 nan 0.000 0.505 187 E N 0.039 120.288 120.200 0.081 0.000 2.338 187 E HA -0.155 4.194 4.350 -0.001 0.000 0.197 187 E C 2.051 178.602 176.600 -0.082 0.000 1.007 187 E CA 0.725 57.109 56.400 -0.027 0.000 0.849 187 E CB -0.162 29.571 29.700 0.056 0.000 0.774 187 E HN 0.601 nan 8.360 nan 0.000 0.506 188 R N -0.018 120.418 120.500 -0.107 0.000 2.193 188 R HA 0.027 4.366 4.340 -0.001 0.000 0.213 188 R C 1.062 177.052 176.300 -0.518 0.000 1.055 188 R CA 0.602 56.513 56.100 -0.315 0.000 0.995 188 R CB 0.150 30.195 30.300 -0.425 0.000 0.893 188 R HN 0.241 nan 8.270 nan 0.000 0.459 189 H N -1.066 117.964 119.070 -0.066 0.000 2.649 189 H HA 0.260 4.815 4.556 -0.001 0.000 0.337 189 H C 0.161 175.408 175.328 -0.134 0.000 1.282 189 H CA -0.581 55.383 56.048 -0.139 0.000 1.333 189 H CB 1.406 31.009 29.762 -0.265 0.000 1.787 189 H HN -0.036 nan 8.280 nan 0.000 0.632 190 N N -0.571 118.081 118.700 -0.081 0.000 2.820 190 N HA 0.016 4.755 4.740 -0.001 0.000 0.236 190 N C -0.250 175.188 175.510 -0.121 0.000 1.023 190 N CA -0.082 52.932 53.050 -0.060 0.000 1.062 190 N CB 0.317 38.772 38.487 -0.053 0.000 1.582 190 N HN 0.158 nan 8.380 nan 0.000 0.485 191 S N 0.014 115.559 115.700 -0.259 0.000 2.499 191 S HA 0.367 4.836 4.470 -0.001 0.000 0.279 191 S C -1.392 172.862 174.600 -0.577 0.000 1.219 191 S CA -0.296 57.723 58.200 -0.302 0.000 1.062 191 S CB 0.206 63.287 63.200 -0.198 0.000 0.978 191 S HN 0.174 nan 8.310 nan 0.000 0.489 192 Y N 1.409 121.433 120.300 -0.460 0.000 2.326 192 Y HA 0.370 4.919 4.550 -0.001 0.000 0.331 192 Y C 0.537 176.322 175.900 -0.191 0.000 0.962 192 Y CA -0.617 57.291 58.100 -0.320 0.000 1.167 192 Y CB 1.691 39.831 38.460 -0.533 0.000 1.148 192 Y HN 0.439 nan 8.280 nan 0.000 0.463 193 T N 2.609 117.192 114.554 0.049 0.000 2.856 193 T HA 0.366 4.715 4.350 -0.001 0.000 0.283 193 T C -1.196 173.368 174.700 -0.225 0.000 1.008 193 T CA -0.533 61.533 62.100 -0.057 0.000 0.997 193 T CB 1.276 70.088 68.868 -0.093 0.000 0.992 193 T HN 0.692 nan 8.240 nan 0.000 0.454 194 c N 3.973 122.331 118.600 -0.404 0.000 2.301 194 c HA 0.531 5.100 4.570 -0.001 0.000 0.323 194 c C -0.418 173.421 174.090 -0.418 0.000 1.265 194 c CA -0.510 55.370 56.329 -0.748 0.000 1.503 194 c CB -0.632 41.411 42.510 -0.778 0.000 2.195 194 c HN 0.863 nan 8.230 nan 0.000 0.477 195 E N 3.626 123.598 120.200 -0.379 0.000 2.171 195 E HA 0.633 4.982 4.350 -0.001 0.000 0.271 195 E C -0.708 175.765 176.600 -0.212 0.000 0.916 195 E CA -0.278 55.983 56.400 -0.230 0.000 0.774 195 E CB 2.067 31.668 29.700 -0.164 0.000 1.128 195 E HN 0.793 nan 8.360 nan 0.000 0.403 196 A N 2.488 125.210 122.820 -0.164 0.000 2.343 196 A HA 0.511 4.831 4.320 -0.001 0.000 0.308 196 A C -0.465 177.064 177.584 -0.092 0.000 1.092 196 A CA -0.609 51.340 52.037 -0.148 0.000 0.751 196 A CB 1.474 20.365 19.000 -0.182 0.000 1.203 196 A HN 0.435 nan 8.150 nan 0.000 0.452 197 T N 3.238 117.751 114.554 -0.067 0.000 2.756 197 T HA 0.470 4.819 4.350 -0.001 0.000 0.290 197 T C -0.713 173.996 174.700 0.015 0.000 0.985 197 T CA 0.048 62.132 62.100 -0.028 0.000 0.955 197 T CB -0.080 68.769 68.868 -0.031 0.000 0.930 197 T HN 0.660 nan 8.240 nan 0.000 0.451 198 H N 2.687 121.699 119.070 -0.097 0.000 2.771 198 H HA 0.234 4.789 4.556 -0.001 0.000 0.361 198 H C 0.806 176.105 175.328 -0.049 0.000 1.108 198 H CA -0.799 55.190 56.048 -0.099 0.000 1.201 198 H CB 1.674 31.350 29.762 -0.143 0.000 1.681 198 H HN 0.572 nan 8.280 nan 0.000 0.534 199 K N 1.166 121.323 120.400 -0.405 0.000 2.218 199 K HA -0.148 4.171 4.320 -0.001 0.000 0.205 199 K C 1.317 177.843 176.600 -0.124 0.000 1.046 199 K CA 2.241 58.378 56.287 -0.251 0.000 0.933 199 K CB -0.380 31.958 32.500 -0.270 0.000 0.728 199 K HN 0.506 nan 8.250 nan 0.000 0.454 200 T N -2.803 111.722 114.554 -0.049 0.000 3.098 200 T HA -0.006 4.344 4.350 -0.001 0.000 0.266 200 T C 0.564 175.320 174.700 0.094 0.000 1.145 200 T CA 0.330 62.500 62.100 0.117 0.000 1.092 200 T CB -0.089 68.958 68.868 0.298 0.000 0.908 200 T HN 0.173 nan 8.240 nan 0.000 0.526 201 S N -0.840 114.901 115.700 0.068 0.000 2.572 201 S HA 0.597 5.066 4.470 -0.001 0.000 0.274 201 S C 1.064 175.672 174.600 0.014 0.000 1.150 201 S CA 0.012 58.237 58.200 0.042 0.000 0.944 201 S CB 1.299 64.528 63.200 0.048 0.000 1.071 201 S HN 0.420 nan 8.310 nan 0.000 0.479 202 T N 1.666 116.223 114.554 0.005 0.000 2.857 202 T HA 0.145 4.494 4.350 -0.001 0.000 0.266 202 T C 0.886 175.581 174.700 -0.007 0.000 1.048 202 T CA 1.538 63.635 62.100 -0.005 0.000 1.139 202 T CB -0.362 68.504 68.868 -0.004 0.000 0.874 202 T HN 0.828 nan 8.240 nan 0.000 0.455 203 S N 2.589 118.286 115.700 -0.005 0.000 2.457 203 S HA 0.568 5.037 4.470 -0.001 0.000 0.289 203 S C -2.971 171.621 174.600 -0.013 0.000 1.163 203 S CA -1.768 56.426 58.200 -0.011 0.000 1.078 203 S CB 1.510 64.704 63.200 -0.010 0.000 0.987 203 S HN 0.299 nan 8.310 nan 0.000 0.482 204 P HA 0.136 nan 4.420 nan 0.000 0.266 204 P C -0.768 176.506 177.300 -0.043 0.000 1.195 204 P CA -0.305 62.773 63.100 -0.037 0.000 0.768 204 P CB 0.222 31.892 31.700 -0.051 0.000 0.838 205 I N 3.018 123.556 120.570 -0.053 0.000 2.416 205 I HA 0.127 4.297 4.170 -0.001 0.000 0.288 205 I C 0.668 176.734 176.117 -0.085 0.000 1.051 205 I CA -0.019 61.246 61.300 -0.058 0.000 1.375 205 I CB 0.627 38.589 38.000 -0.064 0.000 1.407 205 I HN 0.089 nan 8.210 nan 0.000 0.516 206 V N 5.894 125.761 119.914 -0.077 0.000 2.960 206 V HA 0.693 4.813 4.120 -0.001 0.000 0.315 206 V C -0.253 175.789 176.094 -0.088 0.000 1.087 206 V CA -0.882 61.360 62.300 -0.097 0.000 0.982 206 V CB 2.303 34.078 31.823 -0.081 0.000 1.039 206 V HN 0.613 nan 8.190 nan 0.000 0.437 207 K N 0.959 121.295 120.400 -0.105 0.000 2.550 207 K HA 0.764 5.083 4.320 -0.001 0.000 0.252 207 K C -1.248 175.321 176.600 -0.051 0.000 0.943 207 K CA -0.090 56.153 56.287 -0.073 0.000 0.806 207 K CB 2.313 34.758 32.500 -0.091 0.000 1.289 207 K HN 0.857 nan 8.250 nan 0.000 0.435 208 S N 1.455 117.158 115.700 0.005 0.000 2.685 208 S HA 0.803 5.272 4.470 -0.001 0.000 0.282 208 S C -1.669 173.023 174.600 0.154 0.000 1.159 208 S CA -0.921 57.296 58.200 0.028 0.000 0.833 208 S CB 0.982 64.160 63.200 -0.037 0.000 1.151 208 S HN 0.492 nan 8.310 nan 0.000 0.485 209 F N -0.666 119.344 119.950 0.100 0.000 2.608 209 F HA 0.635 5.161 4.527 -0.001 0.000 0.309 209 F C -1.179 174.707 175.800 0.142 0.000 1.103 209 F CA -0.831 57.227 58.000 0.097 0.000 0.954 209 F CB 1.028 40.084 39.000 0.093 0.000 1.267 209 F HN 0.392 nan 8.300 nan 0.000 0.444 210 N N 2.998 121.846 118.700 0.247 0.000 2.430 210 N HA 0.366 5.105 4.740 -0.001 0.000 0.292 210 N C -0.645 175.050 175.510 0.309 0.000 1.051 210 N CA -0.627 52.511 53.050 0.146 0.000 0.917 210 N CB 2.236 40.775 38.487 0.086 0.000 1.164 210 N HN 0.729 nan 8.380 nan 0.000 0.484 211 R N 0.000 120.654 120.500 0.257 0.000 2.786 211 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 211 R CA 0.000 56.267 56.100 0.279 0.000 0.921 211 R CB 0.000 30.412 30.300 0.186 0.000 0.687 211 R HN 0.000 nan 8.270 nan 0.000 0.535