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 2hms_1_C DATA FIRST_RESID 7 DATA SEQUENCE KQFAVIGLGR FGGSIVKELH RMGHEVLAVD INEEKVNAYA SYATHAVIAN DATA SEQUENCE ATEENELLSL GIRNFEYVIV AIGANIQAST LTTLLLKELD IPNIWVKAQN DATA SEQUENCE YYHHKVLEKI GADRIIHPEK DMGVKIAQSL SDENVLNY 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 7 K HA 0.000 nan 4.320 nan 0.000 0.191 7 K C 0.000 176.160 176.600 -0.734 0.000 0.988 7 K CA 0.000 56.058 56.287 -0.382 0.000 0.838 7 K CB 0.000 32.392 32.500 -0.179 0.000 1.064 8 Q N 0.441 119.884 119.800 -0.595 0.000 2.235 8 Q HA 0.438 4.778 4.340 0.000 0.000 0.250 8 Q C -1.130 174.580 176.000 -0.484 0.000 0.909 8 Q CA -0.369 55.165 55.803 -0.448 0.000 0.910 8 Q CB 0.929 29.488 28.738 -0.298 0.000 1.223 8 Q HN 0.045 nan 8.270 nan 0.000 0.432 9 F N 0.563 120.662 119.950 0.249 0.000 2.507 9 F HA 0.595 5.122 4.527 0.000 0.000 0.325 9 F C -0.098 175.757 175.800 0.091 0.000 1.116 9 F CA -0.931 57.155 58.000 0.142 0.000 0.930 9 F CB 1.784 40.748 39.000 -0.060 0.000 1.146 9 F HN 0.461 nan 8.300 nan 0.000 0.447 10 A N 2.638 125.487 122.820 0.050 0.000 2.330 10 A HA 0.831 5.151 4.320 0.000 0.000 0.313 10 A C -1.485 176.000 177.584 -0.165 0.000 1.124 10 A CA -0.709 51.136 52.037 -0.321 0.000 0.774 10 A CB 1.138 19.577 19.000 -0.935 0.000 1.198 10 A HN 0.536 nan 8.150 nan 0.000 0.465 11 V N 4.046 123.871 119.914 -0.148 0.000 2.409 11 V HA 0.398 4.518 4.120 0.000 0.000 0.291 11 V C -0.375 175.640 176.094 -0.132 0.000 1.020 11 V CA -0.184 62.037 62.300 -0.131 0.000 0.848 11 V CB 1.304 33.034 31.823 -0.154 0.000 0.990 11 V HN 0.754 nan 8.190 nan 0.000 0.430 12 I N 4.199 124.710 120.570 -0.097 0.000 2.330 12 I HA 0.714 4.884 4.170 0.000 0.000 0.289 12 I C 0.693 176.777 176.117 -0.055 0.000 1.001 12 I CA -0.231 61.022 61.300 -0.079 0.000 1.193 12 I CB 1.538 39.504 38.000 -0.057 0.000 1.345 12 I HN 0.882 nan 8.210 nan 0.000 0.461 13 G N 6.337 115.093 108.800 -0.073 0.000 2.721 13 G HA2 -0.127 3.833 3.960 0.000 0.000 0.462 13 G HA3 -0.127 3.833 3.960 0.000 0.000 0.462 13 G C -0.495 174.336 174.900 -0.116 0.000 1.062 13 G CA -0.928 44.137 45.100 -0.057 0.000 1.233 13 G HN 0.588 nan 8.290 nan 0.000 0.545 14 L N 2.158 123.271 121.223 -0.183 0.000 2.955 14 L HA 0.414 4.754 4.340 0.000 0.000 0.238 14 L C 1.660 178.377 176.870 -0.255 0.000 1.359 14 L CA 0.238 54.860 54.840 -0.364 0.000 1.214 14 L CB -0.443 41.279 42.059 -0.562 0.000 1.600 14 L HN 0.598 nan 8.230 nan 0.000 0.442 15 G N -0.201 108.534 108.800 -0.108 0.000 2.531 15 G HA2 0.204 4.164 3.960 0.000 0.000 0.253 15 G HA3 0.204 4.164 3.960 0.000 0.000 0.253 15 G C 0.894 175.798 174.900 0.006 0.000 1.439 15 G CA -0.469 44.621 45.100 -0.017 0.000 1.056 15 G HN 0.258 nan 8.290 nan 0.000 0.555 16 R N -1.481 119.056 120.500 0.062 0.000 2.094 16 R HA -0.131 4.209 4.340 0.000 0.000 0.239 16 R C 2.264 178.624 176.300 0.101 0.000 1.137 16 R CA 1.884 58.033 56.100 0.081 0.000 0.943 16 R CB -0.545 29.810 30.300 0.091 0.000 0.850 16 R HN 0.422 nan 8.270 nan 0.000 0.433 17 F N 0.811 120.750 119.950 -0.019 0.000 2.039 17 F HA -0.028 4.499 4.527 0.000 0.000 0.294 17 F C 2.327 178.101 175.800 -0.044 0.000 1.130 17 F CA 1.819 59.807 58.000 -0.019 0.000 1.189 17 F CB -1.071 37.922 39.000 -0.011 0.000 0.983 17 F HN 0.015 nan 8.300 nan 0.000 0.471 18 G N -0.368 108.313 108.800 -0.198 0.000 2.491 18 G HA2 -0.259 3.701 3.960 0.000 0.000 0.218 18 G HA3 -0.259 3.701 3.960 0.000 0.000 0.218 18 G C 1.919 176.604 174.900 -0.358 0.000 1.180 18 G CA 0.843 45.740 45.100 -0.338 0.000 0.774 18 G HN 0.693 nan 8.290 nan 0.000 0.562 19 G N 0.120 108.709 108.800 -0.352 0.000 2.442 19 G HA2 -0.188 3.772 3.960 0.000 0.000 0.219 19 G HA3 -0.188 3.772 3.960 0.000 0.000 0.219 19 G C 2.083 176.927 174.900 -0.094 0.000 1.141 19 G CA 1.619 46.449 45.100 -0.451 0.000 0.763 19 G HN 0.558 nan 8.290 nan 0.000 0.554 20 S N 0.096 115.730 115.700 -0.110 0.000 2.423 20 S HA -0.032 4.438 4.470 0.000 0.000 0.231 20 S C 2.263 176.777 174.600 -0.143 0.000 1.014 20 S CA 1.090 59.238 58.200 -0.085 0.000 0.965 20 S CB -0.209 62.956 63.200 -0.057 0.000 0.785 20 S HN 0.497 nan 8.310 nan 0.000 0.495 21 I N -0.018 120.390 120.570 -0.269 0.000 2.584 21 I HA 0.030 4.200 4.170 0.000 0.000 0.255 21 I C 1.804 177.818 176.117 -0.170 0.000 1.145 21 I CA 0.799 61.937 61.300 -0.271 0.000 1.462 21 I CB -0.164 37.577 38.000 -0.432 0.000 1.102 21 I HN 0.138 nan 8.210 nan 0.000 0.433 22 V N 1.822 121.653 119.914 -0.138 0.000 2.358 22 V HA -0.218 3.902 4.120 0.000 0.000 0.246 22 V C 2.643 178.787 176.094 0.084 0.000 1.047 22 V CA 1.738 64.021 62.300 -0.028 0.000 1.035 22 V CB -0.778 31.024 31.823 -0.035 0.000 0.658 22 V HN 0.387 nan 8.190 nan 0.000 0.452 23 K N -0.537 119.903 120.400 0.068 0.000 2.057 23 K HA -0.184 4.136 4.320 0.000 0.000 0.207 23 K C 2.229 178.912 176.600 0.137 0.000 1.049 23 K CA 1.221 57.562 56.287 0.091 0.000 0.931 23 K CB -0.173 32.284 32.500 -0.072 0.000 0.714 23 K HN 0.385 nan 8.250 nan 0.000 0.440 24 E N 0.903 121.133 120.200 0.050 0.000 2.072 24 E HA -0.081 4.269 4.350 0.000 0.000 0.190 24 E C 2.160 178.796 176.600 0.060 0.000 0.982 24 E CA 0.592 57.016 56.400 0.039 0.000 0.803 24 E CB -0.047 29.643 29.700 -0.017 0.000 0.755 24 E HN 0.262 nan 8.360 nan 0.000 0.453 25 L N -0.017 121.230 121.223 0.040 0.000 2.046 25 L HA -0.216 4.124 4.340 0.000 0.000 0.208 25 L C 2.619 179.607 176.870 0.196 0.000 1.077 25 L CA 1.346 56.231 54.840 0.076 0.000 0.747 25 L CB -0.582 41.468 42.059 -0.014 0.000 0.896 25 L HN 0.207 nan 8.230 nan 0.000 0.432 26 H N 0.631 119.770 119.070 0.116 0.000 2.267 26 H HA -0.224 4.332 4.556 0.000 0.000 0.297 26 H C 2.398 177.783 175.328 0.096 0.000 1.080 26 H CA 2.047 58.171 56.048 0.128 0.000 1.278 26 H CB -0.068 29.801 29.762 0.178 0.000 1.365 26 H HN 0.052 nan 8.280 nan 0.000 0.489 27 R N -0.128 120.426 120.500 0.090 0.000 2.211 27 R HA -0.130 4.210 4.340 0.000 0.000 0.240 27 R C 1.092 177.371 176.300 -0.036 0.000 1.144 27 R CA 1.830 57.933 56.100 0.005 0.000 0.992 27 R CB -0.125 30.220 30.300 0.075 0.000 0.869 27 R HN 0.430 nan 8.270 nan 0.000 0.462 28 M N -0.529 119.071 119.600 -0.001 0.000 2.475 28 M HA 0.196 4.676 4.480 0.000 0.000 0.261 28 M C 0.626 176.856 176.300 -0.117 0.000 1.177 28 M CA 0.506 55.796 55.300 -0.018 0.000 0.979 28 M CB 1.355 34.003 32.600 0.080 0.000 1.482 28 M HN 0.402 nan 8.290 nan 0.000 0.484 29 G N 0.875 109.598 108.800 -0.129 0.000 2.198 29 G HA2 -0.218 3.742 3.960 0.000 0.000 0.260 29 G HA3 -0.218 3.742 3.960 0.000 0.000 0.260 29 G C -0.169 174.656 174.900 -0.126 0.000 1.025 29 G CA 0.006 45.010 45.100 -0.161 0.000 0.769 29 G HN 0.559 nan 8.290 nan 0.000 0.507 30 H N 0.398 119.501 119.070 0.055 0.000 2.482 30 H HA 0.359 4.915 4.556 0.000 0.000 0.344 30 H C 0.547 175.978 175.328 0.172 0.000 1.151 30 H CA -0.279 55.853 56.048 0.140 0.000 1.300 30 H CB 0.975 30.878 29.762 0.235 0.000 1.494 30 H HN 0.484 nan 8.280 nan 0.000 0.542 31 E N 1.202 121.595 120.200 0.323 0.000 2.338 31 E HA 0.331 4.681 4.350 0.000 0.000 0.272 31 E C -0.729 176.066 176.600 0.325 0.000 1.029 31 E CA -0.377 56.174 56.400 0.252 0.000 0.872 31 E CB 1.218 31.018 29.700 0.166 0.000 1.015 31 E HN 0.141 nan 8.360 nan 0.000 0.417 32 V N 3.917 124.007 119.914 0.293 0.000 2.733 32 V HA 0.198 4.318 4.120 0.000 0.000 0.306 32 V C -0.690 175.544 176.094 0.232 0.000 1.084 32 V CA -0.808 61.657 62.300 0.275 0.000 0.905 32 V CB 1.969 33.921 31.823 0.215 0.000 1.010 32 V HN 0.591 nan 8.190 nan 0.000 0.424 33 L N 4.489 125.826 121.223 0.190 0.000 2.264 33 L HA 0.787 5.127 4.340 0.000 0.000 0.287 33 L C 0.333 177.194 176.870 -0.015 0.000 1.039 33 L CA -0.260 54.645 54.840 0.107 0.000 0.829 33 L CB 1.009 43.053 42.059 -0.024 0.000 1.211 33 L HN 0.876 nan 8.230 nan 0.000 0.427 34 A N 4.937 127.772 122.820 0.024 0.000 2.310 34 A HA 0.627 4.947 4.320 0.000 0.000 0.299 34 A C -0.874 176.688 177.584 -0.038 0.000 1.147 34 A CA -0.382 51.634 52.037 -0.035 0.000 0.818 34 A CB 1.638 20.632 19.000 -0.010 0.000 1.096 34 A HN 0.585 nan 8.150 nan 0.000 0.495 35 V N 2.156 122.023 119.914 -0.078 0.000 2.932 35 V HA 0.764 4.884 4.120 0.000 0.000 0.307 35 V C -1.776 174.279 176.094 -0.064 0.000 1.147 35 V CA -0.508 61.757 62.300 -0.058 0.000 0.951 35 V CB 1.999 33.780 31.823 -0.071 0.000 1.031 35 V HN 1.087 nan 8.190 nan 0.000 0.426 36 D N 2.813 123.191 120.400 -0.036 0.000 2.622 36 D HA 0.356 4.996 4.640 0.000 0.000 0.255 36 D C 0.836 177.130 176.300 -0.010 0.000 1.246 36 D CA -0.011 53.970 54.000 -0.031 0.000 0.795 36 D CB 2.221 42.998 40.800 -0.038 0.000 1.369 36 D HN 0.587 nan 8.370 nan 0.000 0.425 37 I N -0.218 120.348 120.570 -0.006 0.000 2.406 37 I HA 0.039 4.209 4.170 0.000 0.000 0.249 37 I C 0.742 176.864 176.117 0.009 0.000 1.122 37 I CA 0.276 61.577 61.300 0.001 0.000 1.431 37 I CB -0.429 37.572 38.000 0.001 0.000 1.087 37 I HN 0.230 nan 8.210 nan 0.000 0.424 38 N N 1.686 120.393 118.700 0.013 0.000 2.430 38 N HA 0.130 4.870 4.740 0.000 0.000 0.292 38 N C 0.685 176.212 175.510 0.029 0.000 1.051 38 N CA -0.456 52.606 53.050 0.020 0.000 0.917 38 N CB 1.502 40.002 38.487 0.021 0.000 1.164 38 N HN 0.322 nan 8.380 nan 0.000 0.484 39 E N 1.911 122.129 120.200 0.030 0.000 2.160 39 E HA -0.315 4.035 4.350 0.000 0.000 0.195 39 E C 0.850 177.480 176.600 0.049 0.000 0.991 39 E CA 1.153 57.575 56.400 0.038 0.000 0.810 39 E CB -0.189 29.530 29.700 0.031 0.000 0.742 39 E HN 0.746 nan 8.360 nan 0.000 0.466 40 E N 1.827 122.054 120.200 0.045 0.000 2.070 40 E HA -0.251 4.099 4.350 0.000 0.000 0.197 40 E C 1.859 178.509 176.600 0.082 0.000 1.004 40 E CA 1.438 57.869 56.400 0.052 0.000 0.805 40 E CB -0.328 29.397 29.700 0.043 0.000 0.744 40 E HN 0.159 nan 8.360 nan 0.000 0.451 41 K N 0.979 121.434 120.400 0.092 0.000 2.001 41 K HA -0.034 4.286 4.320 0.000 0.000 0.208 41 K C 2.358 179.079 176.600 0.202 0.000 1.048 41 K CA 1.054 57.431 56.287 0.150 0.000 0.932 41 K CB -0.652 31.895 32.500 0.078 0.000 0.715 41 K HN 0.015 nan 8.250 nan 0.000 0.437 42 V N 2.103 122.087 119.914 0.116 0.000 2.282 42 V HA -0.336 3.784 4.120 0.000 0.000 0.249 42 V C 1.854 178.031 176.094 0.139 0.000 1.057 42 V CA 2.093 64.462 62.300 0.115 0.000 1.032 42 V CB -0.625 31.238 31.823 0.067 0.000 0.645 42 V HN 0.373 nan 8.190 nan 0.000 0.447 43 N N 0.661 119.423 118.700 0.103 0.000 2.084 43 N HA -0.099 4.641 4.740 0.000 0.000 0.190 43 N C 1.797 177.353 175.510 0.077 0.000 1.030 43 N CA 1.678 54.774 53.050 0.076 0.000 0.849 43 N CB -0.596 37.921 38.487 0.049 0.000 1.012 43 N HN 0.498 nan 8.380 nan 0.000 0.423 44 A N -0.672 122.198 122.820 0.084 0.000 2.259 44 A HA -0.094 4.226 4.320 0.000 0.000 0.212 44 A C 0.789 178.280 177.584 -0.155 0.000 1.178 44 A CA 0.906 52.936 52.037 -0.012 0.000 0.734 44 A CB -0.486 18.497 19.000 -0.028 0.000 0.774 44 A HN 0.375 nan 8.150 nan 0.000 0.481 45 Y N -2.401 117.957 120.300 0.097 0.000 2.527 45 Y HA 0.391 4.941 4.550 0.000 0.000 0.247 45 Y C 2.196 178.158 175.900 0.104 0.000 1.138 45 Y CA -0.149 58.036 58.100 0.142 0.000 1.228 45 Y CB 0.025 38.506 38.460 0.036 0.000 1.252 45 Y HN 0.255 nan 8.280 nan 0.000 0.531 46 A N 0.261 123.160 122.820 0.133 0.000 1.908 46 A HA -0.237 4.083 4.320 0.000 0.000 0.218 46 A C 2.260 179.810 177.584 -0.058 0.000 1.181 46 A CA 2.402 54.465 52.037 0.043 0.000 0.627 46 A CB -0.886 18.126 19.000 0.020 0.000 0.818 46 A HN 0.395 nan 8.150 nan 0.000 0.445 47 S N -1.980 113.635 115.700 -0.140 0.000 2.515 47 S HA -0.023 4.447 4.470 0.000 0.000 0.231 47 S C 0.960 175.158 174.600 -0.669 0.000 0.987 47 S CA 0.777 58.761 58.200 -0.360 0.000 0.936 47 S CB -0.553 62.381 63.200 -0.444 0.000 0.766 47 S HN 0.610 nan 8.310 nan 0.000 0.528 48 Y N 1.709 121.771 120.300 -0.396 0.000 2.584 48 Y HA 0.702 5.252 4.550 0.000 0.000 0.254 48 Y C 0.760 176.295 175.900 -0.608 0.000 1.177 48 Y CA -0.376 57.274 58.100 -0.750 0.000 1.216 48 Y CB 0.155 38.451 38.460 -0.274 0.000 1.172 48 Y HN 0.429 nan 8.280 nan 0.000 0.529 49 A N -0.643 122.048 122.820 -0.214 0.000 2.572 49 A HA 0.448 4.768 4.320 0.000 0.000 0.295 49 A C 0.876 178.461 177.584 0.001 0.000 1.072 49 A CA -0.037 52.006 52.037 0.009 0.000 0.691 49 A CB 0.869 19.923 19.000 0.091 0.000 1.291 49 A HN 0.062 nan 8.150 nan 0.000 0.404 50 T N -0.527 114.067 114.554 0.066 0.000 2.915 50 T HA 0.026 4.376 4.350 0.000 0.000 0.269 50 T C 0.383 174.859 174.700 -0.375 0.000 1.071 50 T CA 2.136 64.195 62.100 -0.070 0.000 1.132 50 T CB -0.388 68.517 68.868 0.063 0.000 0.878 50 T HN 0.732 nan 8.240 nan 0.000 0.479 51 H N -0.916 118.210 119.070 0.093 0.000 3.087 51 H HA 0.591 5.147 4.556 0.000 0.000 0.348 51 H C -1.083 174.285 175.328 0.065 0.000 1.092 51 H CA -0.371 55.722 56.048 0.077 0.000 1.285 51 H CB 1.783 31.600 29.762 0.091 0.000 1.875 51 H HN 0.214 nan 8.280 nan 0.000 0.512 52 A N 3.229 126.153 122.820 0.173 0.000 2.323 52 A HA 0.616 4.936 4.320 0.000 0.000 0.305 52 A C -0.957 176.686 177.584 0.098 0.000 1.275 52 A CA -0.551 51.556 52.037 0.117 0.000 0.804 52 A CB 0.312 19.380 19.000 0.112 0.000 1.152 52 A HN 0.371 nan 8.150 nan 0.000 0.487 53 V N 3.526 123.480 119.914 0.068 0.000 2.630 53 V HA 0.416 4.536 4.120 0.000 0.000 0.305 53 V C 0.131 176.239 176.094 0.024 0.000 1.046 53 V CA -0.526 61.800 62.300 0.045 0.000 0.934 53 V CB 1.766 33.606 31.823 0.028 0.000 1.003 53 V HN 0.756 nan 8.190 nan 0.000 0.451 54 I N 3.596 124.180 120.570 0.023 0.000 2.352 54 I HA 0.677 4.847 4.170 0.000 0.000 0.290 54 I C 0.350 176.471 176.117 0.007 0.000 1.036 54 I CA 0.259 61.569 61.300 0.015 0.000 1.336 54 I CB 1.115 39.127 38.000 0.019 0.000 1.407 54 I HN 0.836 nan 8.210 nan 0.000 0.497 55 A N 5.193 128.013 122.820 -0.001 0.000 2.597 55 A HA 0.507 4.827 4.320 0.000 0.000 0.292 55 A C -1.395 176.185 177.584 -0.007 0.000 1.057 55 A CA -0.741 51.293 52.037 -0.005 0.000 0.674 55 A CB 1.502 20.496 19.000 -0.010 0.000 1.278 55 A HN 0.611 nan 8.150 nan 0.000 0.416 56 N N 0.662 119.359 118.700 -0.006 0.000 2.546 56 N HA 0.511 5.251 4.740 0.000 0.000 0.238 56 N C 0.782 176.287 175.510 -0.007 0.000 0.984 56 N CA 0.284 53.331 53.050 -0.005 0.000 0.935 56 N CB 1.445 39.931 38.487 -0.002 0.000 1.122 56 N HN 0.879 nan 8.380 nan 0.000 0.510 57 A N 2.106 124.919 122.820 -0.011 0.000 2.131 57 A HA -0.150 4.170 4.320 0.000 0.000 0.220 57 A C 1.899 179.479 177.584 -0.006 0.000 1.158 57 A CA 1.916 53.946 52.037 -0.012 0.000 0.665 57 A CB -0.897 18.094 19.000 -0.016 0.000 0.795 57 A HN 0.760 nan 8.150 nan 0.000 0.460 58 T N -2.266 112.286 114.554 -0.003 0.000 2.995 58 T HA 0.000 4.350 4.350 0.000 0.000 0.269 58 T C 0.470 175.169 174.700 -0.001 0.000 1.091 58 T CA 0.512 62.611 62.100 -0.001 0.000 1.128 58 T CB -0.157 68.710 68.868 -0.001 0.000 0.891 58 T HN 0.364 nan 8.240 nan 0.000 0.492 59 E N 2.905 123.104 120.200 -0.002 0.000 2.070 59 E HA 0.070 4.420 4.350 0.000 0.000 0.282 59 E C 1.294 177.894 176.600 -0.001 0.000 1.104 59 E CA -0.171 56.229 56.400 -0.001 0.000 0.876 59 E CB 0.981 30.680 29.700 -0.001 0.000 1.055 59 E HN 0.638 nan 8.360 nan 0.000 0.401 60 E N 4.428 124.628 120.200 0.000 0.000 2.204 60 E HA -0.252 4.098 4.350 0.000 0.000 0.195 60 E C 0.922 177.523 176.600 0.002 0.000 0.990 60 E CA 1.084 57.485 56.400 0.001 0.000 0.821 60 E CB -0.181 29.520 29.700 0.002 0.000 0.750 60 E HN 0.486 nan 8.360 nan 0.000 0.477 61 N N 1.403 120.104 118.700 0.002 0.000 2.207 61 N HA -0.167 4.573 4.740 0.000 0.000 0.182 61 N C 1.635 177.147 175.510 0.003 0.000 1.020 61 N CA 1.016 54.067 53.050 0.002 0.000 0.858 61 N CB -0.460 38.029 38.487 0.002 0.000 0.991 61 N HN 0.260 nan 8.380 nan 0.000 0.427 62 E N 0.188 120.389 120.200 0.001 0.000 2.153 62 E HA -0.091 4.259 4.350 0.000 0.000 0.194 62 E C 1.851 178.451 176.600 -0.000 0.000 0.988 62 E CA 0.532 56.932 56.400 0.000 0.000 0.811 62 E CB -0.018 29.681 29.700 -0.002 0.000 0.746 62 E HN 0.176 nan 8.360 nan 0.000 0.466 63 L N 0.514 121.736 121.223 -0.000 0.000 2.093 63 L HA -0.154 4.186 4.340 0.000 0.000 0.208 63 L C 2.089 178.966 176.870 0.012 0.000 1.085 63 L CA 1.345 56.184 54.840 -0.000 0.000 0.755 63 L CB -0.209 41.849 42.059 -0.001 0.000 0.904 63 L HN 0.137 nan 8.230 nan 0.000 0.435 64 L N -2.064 119.166 121.223 0.012 0.000 2.109 64 L HA -0.140 4.200 4.340 0.000 0.000 0.207 64 L C 2.432 179.313 176.870 0.018 0.000 1.086 64 L CA 0.801 55.651 54.840 0.017 0.000 0.760 64 L CB -0.538 41.528 42.059 0.011 0.000 0.910 64 L HN 0.151 nan 8.230 nan 0.000 0.437 65 S N 0.264 115.971 115.700 0.012 0.000 2.383 65 S HA -0.140 4.330 4.470 0.000 0.000 0.229 65 S C 1.716 176.325 174.600 0.015 0.000 1.030 65 S CA 1.146 59.351 58.200 0.009 0.000 1.002 65 S CB -0.214 62.989 63.200 0.005 0.000 0.829 65 S HN 0.185 nan 8.310 nan 0.000 0.467 66 L N 0.983 122.219 121.223 0.023 0.000 2.552 66 L HA 0.208 4.548 4.340 0.000 0.000 0.227 66 L C 1.699 178.630 176.870 0.101 0.000 1.146 66 L CA 0.636 55.501 54.840 0.042 0.000 0.858 66 L CB -1.585 40.484 42.059 0.018 0.000 0.969 66 L HN 0.425 nan 8.230 nan 0.000 0.451 67 G N -0.134 108.713 108.800 0.079 0.000 2.305 67 G HA2 -0.318 3.642 3.960 0.000 0.000 0.287 67 G HA3 -0.318 3.642 3.960 0.000 0.000 0.287 67 G C 1.259 176.285 174.900 0.210 0.000 1.036 67 G CA 0.447 45.604 45.100 0.095 0.000 0.887 67 G HN 0.267 nan 8.290 nan 0.000 0.505 68 I N -0.074 120.610 120.570 0.191 0.000 2.530 68 I HA -0.093 4.077 4.170 0.000 0.000 0.257 68 I C 2.528 178.827 176.117 0.303 0.000 1.179 68 I CA 1.715 63.161 61.300 0.243 0.000 1.440 68 I CB -0.407 37.616 38.000 0.038 0.000 1.087 68 I HN 0.524 nan 8.210 nan 0.000 0.440 69 R N 0.837 121.435 120.500 0.163 0.000 2.285 69 R HA -0.092 4.248 4.340 0.000 0.000 0.213 69 R C 1.113 177.459 176.300 0.076 0.000 1.068 69 R CA 0.632 56.792 56.100 0.100 0.000 1.004 69 R CB 0.013 30.340 30.300 0.046 0.000 0.873 69 R HN 0.422 nan 8.270 nan 0.000 0.467 70 N N -0.106 118.633 118.700 0.065 0.000 2.383 70 N HA -0.020 4.720 4.740 0.000 0.000 0.192 70 N C -0.874 174.462 175.510 -0.289 0.000 1.141 70 N CA 0.502 53.467 53.050 -0.141 0.000 0.851 70 N CB 0.251 38.578 38.487 -0.267 0.000 0.976 70 N HN 0.009 nan 8.380 nan 0.000 0.465 71 F N 0.482 120.408 119.950 -0.040 0.000 2.450 71 F HA 0.306 4.833 4.527 0.000 0.000 0.332 71 F C 1.684 177.450 175.800 -0.058 0.000 1.093 71 F CA -0.859 57.112 58.000 -0.048 0.000 1.003 71 F CB 1.789 40.775 39.000 -0.024 0.000 1.151 71 F HN -0.176 nan 8.300 nan 0.000 0.474 72 E N 1.456 121.716 120.200 0.099 0.000 2.190 72 E HA -0.049 4.301 4.350 0.000 0.000 0.191 72 E C -0.715 175.828 176.600 -0.096 0.000 0.978 72 E CA 0.884 57.282 56.400 -0.003 0.000 0.839 72 E CB 0.288 29.998 29.700 0.018 0.000 0.787 72 E HN 0.477 nan 8.360 nan 0.000 0.473 73 Y N 0.050 120.352 120.300 0.005 0.000 2.326 73 Y HA 0.287 4.837 4.550 0.000 0.000 0.331 73 Y C -0.523 175.367 175.900 -0.017 0.000 0.962 73 Y CA -0.692 57.388 58.100 -0.034 0.000 1.167 73 Y CB 1.728 40.194 38.460 0.010 0.000 1.148 73 Y HN -0.328 nan 8.280 nan 0.000 0.463 74 V N 5.757 125.696 119.914 0.042 0.000 2.487 74 V HA 0.430 4.550 4.120 0.000 0.000 0.298 74 V C -0.609 175.493 176.094 0.013 0.000 1.028 74 V CA -0.784 61.512 62.300 -0.007 0.000 0.860 74 V CB 1.575 33.379 31.823 -0.031 0.000 0.991 74 V HN 0.462 nan 8.190 nan 0.000 0.427 75 I N 5.153 125.723 120.570 0.000 0.000 2.339 75 I HA 0.351 4.521 4.170 0.000 0.000 0.290 75 I C 0.024 176.178 176.117 0.062 0.000 0.994 75 I CA -0.208 61.134 61.300 0.070 0.000 1.191 75 I CB 1.825 39.845 38.000 0.034 0.000 1.343 75 I HN 0.312 nan 8.210 nan 0.000 0.458 76 V N 6.346 126.323 119.914 0.104 0.000 2.368 76 V HA 0.521 4.641 4.120 0.000 0.000 0.266 76 V C 0.794 176.965 176.094 0.128 0.000 1.045 76 V CA -0.263 62.084 62.300 0.078 0.000 0.899 76 V CB 0.845 32.705 31.823 0.061 0.000 1.006 76 V HN 0.876 nan 8.190 nan 0.000 0.470 77 A N 6.409 129.301 122.820 0.120 0.000 2.749 77 A HA 0.476 4.796 4.320 0.000 0.000 0.299 77 A C 0.365 178.017 177.584 0.114 0.000 1.105 77 A CA -0.385 51.771 52.037 0.199 0.000 0.987 77 A CB -0.061 19.098 19.000 0.265 0.000 1.180 77 A HN 0.600 nan 8.150 nan 0.000 0.528 78 I N 0.207 120.821 120.570 0.073 0.000 2.892 78 I HA 0.132 4.302 4.170 0.000 0.000 0.287 78 I C 1.397 177.546 176.117 0.053 0.000 1.205 78 I CA 0.711 62.039 61.300 0.047 0.000 1.409 78 I CB 0.275 38.298 38.000 0.039 0.000 1.367 78 I HN 0.302 nan 8.210 nan 0.000 0.597 79 G N 2.661 111.482 108.800 0.035 0.000 3.329 79 G HA2 0.341 4.301 3.960 0.000 0.000 0.180 79 G HA3 0.341 4.301 3.960 0.000 0.000 0.180 79 G C 1.251 176.161 174.900 0.017 0.000 1.640 79 G CA 0.452 45.571 45.100 0.031 0.000 1.018 79 G HN 0.693 nan 8.290 nan 0.000 0.581 80 A N 0.212 123.038 122.820 0.010 0.000 1.909 80 A HA -0.202 4.118 4.320 0.000 0.000 0.221 80 A C 1.695 179.268 177.584 -0.018 0.000 1.223 80 A CA 1.804 53.840 52.037 -0.001 0.000 0.658 80 A CB -0.969 18.032 19.000 0.002 0.000 0.831 80 A HN 0.444 nan 8.150 nan 0.000 0.462 81 N N 0.901 119.592 118.700 -0.016 0.000 2.416 81 N HA 0.091 4.831 4.740 0.000 0.000 0.291 81 N C 0.914 176.388 175.510 -0.058 0.000 1.257 81 N CA 0.165 53.196 53.050 -0.030 0.000 1.043 81 N CB -0.082 38.395 38.487 -0.017 0.000 1.441 81 N HN 0.514 nan 8.380 nan 0.000 0.490 82 I N 1.832 122.334 120.570 -0.115 0.000 2.208 82 I HA -0.337 3.833 4.170 0.000 0.000 0.245 82 I C 1.803 177.791 176.117 -0.214 0.000 1.097 82 I CA 1.128 62.270 61.300 -0.264 0.000 1.363 82 I CB 0.015 37.789 38.000 -0.376 0.000 1.051 82 I HN 0.406 nan 8.210 nan 0.000 0.413 83 Q N 0.795 120.524 119.800 -0.119 0.000 2.124 83 Q HA -0.115 4.225 4.340 0.000 0.000 0.202 83 Q C 2.415 178.397 176.000 -0.029 0.000 0.977 83 Q CA 1.862 57.626 55.803 -0.066 0.000 0.850 83 Q CB -0.504 28.208 28.738 -0.044 0.000 0.901 83 Q HN 0.555 nan 8.270 nan 0.000 0.429 84 A N 0.016 122.822 122.820 -0.024 0.000 1.908 84 A HA -0.271 4.049 4.320 0.000 0.000 0.218 84 A C 2.226 179.820 177.584 0.016 0.000 1.181 84 A CA 2.012 54.047 52.037 -0.004 0.000 0.627 84 A CB -1.076 17.921 19.000 -0.004 0.000 0.818 84 A HN 0.392 nan 8.150 nan 0.000 0.445 85 S N -0.889 114.829 115.700 0.030 0.000 2.343 85 S HA -0.194 4.276 4.470 0.000 0.000 0.219 85 S C 2.308 176.974 174.600 0.109 0.000 1.033 85 S CA 2.621 60.875 58.200 0.090 0.000 1.014 85 S CB -0.894 62.419 63.200 0.187 0.000 0.915 85 S HN 0.812 nan 8.310 nan 0.000 0.435 86 T N 0.495 115.130 114.554 0.135 0.000 2.867 86 T HA -0.053 4.297 4.350 0.000 0.000 0.268 86 T C 1.834 176.563 174.700 0.049 0.000 1.057 86 T CA 1.377 63.546 62.100 0.115 0.000 1.136 86 T CB -0.592 68.349 68.868 0.122 0.000 0.874 86 T HN 0.277 nan 8.240 nan 0.000 0.466 87 L N 1.660 122.900 121.223 0.029 0.000 2.017 87 L HA 0.039 4.379 4.340 0.000 0.000 0.208 87 L C 2.679 179.559 176.870 0.015 0.000 1.073 87 L CA 2.307 57.156 54.840 0.015 0.000 0.745 87 L CB -1.420 40.642 42.059 0.006 0.000 0.894 87 L HN 0.301 nan 8.230 nan 0.000 0.432 88 T N -0.903 113.662 114.554 0.019 0.000 2.684 88 T HA -0.190 4.160 4.350 0.000 0.000 0.267 88 T C 1.699 176.408 174.700 0.015 0.000 1.036 88 T CA 2.056 64.165 62.100 0.014 0.000 1.148 88 T CB -0.619 68.258 68.868 0.015 0.000 0.863 88 T HN 0.476 nan 8.240 nan 0.000 0.436 89 T N 2.363 116.932 114.554 0.024 0.000 2.720 89 T HA -0.071 4.279 4.350 0.000 0.000 0.268 89 T C 1.863 176.570 174.700 0.013 0.000 1.037 89 T CA 0.763 62.875 62.100 0.020 0.000 1.144 89 T CB -0.483 68.397 68.868 0.020 0.000 0.864 89 T HN 0.044 nan 8.240 nan 0.000 0.444 90 L N 0.642 121.873 121.223 0.013 0.000 2.017 90 L HA 0.055 4.395 4.340 0.000 0.000 0.208 90 L C 2.333 179.206 176.870 0.006 0.000 1.073 90 L CA 1.385 56.230 54.840 0.008 0.000 0.745 90 L CB -1.009 41.054 42.059 0.008 0.000 0.894 90 L HN 0.273 nan 8.230 nan 0.000 0.432 91 L N -0.870 120.357 121.223 0.006 0.000 1.970 91 L HA -0.246 4.094 4.340 0.000 0.000 0.212 91 L C 2.192 179.065 176.870 0.005 0.000 1.071 91 L CA 1.463 56.306 54.840 0.005 0.000 0.751 91 L CB -0.688 41.373 42.059 0.003 0.000 0.889 91 L HN 0.358 nan 8.230 nan 0.000 0.432 92 L N -2.405 118.821 121.223 0.005 0.000 2.622 92 L HA -0.011 4.329 4.340 0.000 0.000 0.233 92 L C 1.885 178.759 176.870 0.007 0.000 1.156 92 L CA 1.259 56.103 54.840 0.007 0.000 0.866 92 L CB -0.921 41.140 42.059 0.004 0.000 0.980 92 L HN -0.002 nan 8.230 nan 0.000 0.448 93 K N 0.851 121.255 120.400 0.006 0.000 2.356 93 K HA 0.068 4.388 4.320 0.000 0.000 0.195 93 K C 1.631 178.233 176.600 0.003 0.000 1.037 93 K CA 0.828 57.118 56.287 0.004 0.000 1.014 93 K CB 0.044 32.546 32.500 0.003 0.000 0.815 93 K HN 0.553 nan 8.250 nan 0.000 0.507 94 E N -0.372 119.830 120.200 0.003 0.000 2.442 94 E HA 0.000 4.350 4.350 0.000 0.000 0.195 94 E C 0.277 176.879 176.600 0.004 0.000 1.030 94 E CA 0.145 56.547 56.400 0.003 0.000 0.869 94 E CB 0.244 29.946 29.700 0.002 0.000 0.857 94 E HN 0.053 nan 8.360 nan 0.000 0.505 95 L N 0.466 121.693 121.223 0.006 0.000 2.628 95 L HA 0.105 4.445 4.340 0.000 0.000 0.229 95 L C -0.462 176.412 176.870 0.007 0.000 1.137 95 L CA 0.557 55.403 54.840 0.009 0.000 0.909 95 L CB -0.289 41.779 42.059 0.015 0.000 1.137 95 L HN -0.043 nan 8.230 nan 0.000 0.470 96 D N -0.844 119.558 120.400 0.003 0.000 2.945 96 D HA -0.236 4.404 4.640 0.000 0.000 0.225 96 D C 0.288 176.584 176.300 -0.006 0.000 1.158 96 D CA 0.531 54.530 54.000 -0.002 0.000 0.805 96 D CB -1.264 39.534 40.800 -0.004 0.000 1.098 96 D HN 0.232 nan 8.370 nan 0.000 0.426 97 I N 0.274 120.843 120.570 -0.002 0.000 2.742 97 I HA -0.033 4.137 4.170 0.000 0.000 0.287 97 I C -0.764 175.332 176.117 -0.035 0.000 1.186 97 I CA -1.231 60.065 61.300 -0.008 0.000 1.417 97 I CB 0.592 38.595 38.000 0.005 0.000 1.377 97 I HN -0.076 nan 8.210 nan 0.000 0.556 98 P HA -0.151 nan 4.420 nan 0.000 0.216 98 P C -0.520 176.693 177.300 -0.145 0.000 1.157 98 P CA 1.503 64.541 63.100 -0.103 0.000 0.880 98 P CB 0.162 31.783 31.700 -0.132 0.000 0.791 99 N N -0.758 117.796 118.700 -0.243 0.000 2.410 99 N HA 0.402 5.142 4.740 0.000 0.000 0.287 99 N C -0.843 174.625 175.510 -0.070 0.000 1.044 99 N CA -0.594 52.321 53.050 -0.226 0.000 0.881 99 N CB 1.473 39.499 38.487 -0.769 0.000 1.405 99 N HN 0.004 nan 8.380 nan 0.000 0.490 100 I N -1.921 118.734 120.570 0.141 0.000 2.439 100 I HA 0.655 4.825 4.170 0.000 0.000 0.285 100 I C -1.371 174.999 176.117 0.422 0.000 1.021 100 I CA -0.728 60.679 61.300 0.178 0.000 1.091 100 I CB 0.971 39.023 38.000 0.086 0.000 1.242 100 I HN 0.260 nan 8.210 nan 0.000 0.439 101 W N 5.501 126.829 121.300 0.046 0.000 2.520 101 W HA 0.722 5.382 4.660 -0.000 0.000 0.323 101 W C -0.620 175.916 176.519 0.028 0.000 1.062 101 W CA -1.159 56.215 57.345 0.048 0.000 1.215 101 W CB 1.819 31.346 29.460 0.110 0.000 1.340 101 W HN 0.203 nan 8.180 nan 0.000 0.516 102 V N 2.749 122.758 119.914 0.158 0.000 2.876 102 V HA 0.379 4.499 4.120 0.000 0.000 0.312 102 V C -0.155 175.891 176.094 -0.080 0.000 1.085 102 V CA -1.794 60.529 62.300 0.039 0.000 0.945 102 V CB 1.996 33.779 31.823 -0.067 0.000 1.017 102 V HN 0.365 nan 8.190 nan 0.000 0.428 103 K N 2.612 122.965 120.400 -0.078 0.000 2.276 103 K HA 0.698 5.018 4.320 0.000 0.000 0.283 103 K C -0.268 176.153 176.600 -0.298 0.000 1.044 103 K CA -0.231 55.899 56.287 -0.263 0.000 0.944 103 K CB 1.183 33.527 32.500 -0.260 0.000 1.012 103 K HN 0.919 nan 8.250 nan 0.000 0.472 104 A N 4.159 126.701 122.820 -0.464 0.000 2.276 104 A HA 0.177 4.497 4.320 0.000 0.000 0.316 104 A C 0.559 178.072 177.584 -0.118 0.000 1.229 104 A CA -0.686 51.073 52.037 -0.463 0.000 0.851 104 A CB 1.251 19.814 19.000 -0.729 0.000 1.165 104 A HN 0.893 nan 8.150 nan 0.000 0.513 105 Q N 1.123 121.085 119.800 0.270 0.000 2.079 105 Q HA -0.082 4.258 4.340 0.000 0.000 0.200 105 Q C 0.258 176.368 176.000 0.183 0.000 0.974 105 Q CA 2.016 57.929 55.803 0.183 0.000 0.840 105 Q CB -0.179 28.649 28.738 0.149 0.000 0.898 105 Q HN 1.001 nan 8.270 nan 0.000 0.430 106 N N -3.372 115.482 118.700 0.256 0.000 3.439 106 N HA -0.015 4.725 4.740 0.000 0.000 0.313 106 N C 0.135 175.834 175.510 0.315 0.000 1.598 106 N CA -0.622 52.575 53.050 0.245 0.000 0.830 106 N CB -0.352 38.224 38.487 0.149 0.000 1.849 106 N HN -0.169 nan 8.380 nan 0.000 0.598 107 Y N -0.381 119.964 120.300 0.075 0.000 2.145 107 Y HA -0.077 4.473 4.550 0.000 0.000 0.286 107 Y C 1.329 177.322 175.900 0.155 0.000 1.145 107 Y CA 1.790 59.907 58.100 0.029 0.000 1.148 107 Y CB -0.374 37.985 38.460 -0.167 0.000 0.981 107 Y HN 0.567 nan 8.280 nan 0.000 0.507 108 Y N -0.876 119.444 120.300 0.034 0.000 2.352 108 Y HA -0.188 4.362 4.550 0.000 0.000 0.292 108 Y C 2.779 178.699 175.900 0.032 0.000 1.136 108 Y CA 1.450 59.523 58.100 -0.045 0.000 1.227 108 Y CB -1.234 37.254 38.460 0.047 0.000 0.991 108 Y HN 0.419 nan 8.280 nan 0.000 0.545 109 H N -1.725 117.427 119.070 0.137 0.000 2.395 109 H HA -0.177 4.379 4.556 0.000 0.000 0.299 109 H C 2.187 177.535 175.328 0.034 0.000 1.070 109 H CA 1.347 57.436 56.048 0.067 0.000 1.356 109 H CB 0.088 29.880 29.762 0.051 0.000 1.401 109 H HN 0.468 nan 8.280 nan 0.000 0.524 110 H N 0.609 119.677 119.070 -0.005 0.000 2.321 110 H HA -0.073 4.483 4.556 0.000 0.000 0.300 110 H C 2.334 177.595 175.328 -0.111 0.000 1.087 110 H CA 1.847 57.845 56.048 -0.083 0.000 1.319 110 H CB 0.234 30.040 29.762 0.074 0.000 1.379 110 H HN 0.167 nan 8.280 nan 0.000 0.501 111 K N -0.290 120.144 120.400 0.056 0.000 2.097 111 K HA -0.106 4.214 4.320 0.000 0.000 0.206 111 K C 2.235 178.830 176.600 -0.009 0.000 1.049 111 K CA 1.174 57.465 56.287 0.005 0.000 0.933 111 K CB -0.071 32.364 32.500 -0.108 0.000 0.717 111 K HN 0.137 nan 8.250 nan 0.000 0.442 112 V N 1.922 121.842 119.914 0.010 0.000 2.237 112 V HA -0.263 3.857 4.120 0.000 0.000 0.245 112 V C 2.257 178.337 176.094 -0.023 0.000 1.046 112 V CA 1.637 63.945 62.300 0.013 0.000 1.007 112 V CB -0.334 31.534 31.823 0.074 0.000 0.638 112 V HN 0.292 nan 8.190 nan 0.000 0.445 113 L N -0.269 120.909 121.223 -0.074 0.000 2.043 113 L HA -0.290 4.050 4.340 0.000 0.000 0.212 113 L C 2.574 179.359 176.870 -0.143 0.000 1.075 113 L CA 2.174 56.925 54.840 -0.150 0.000 0.752 113 L CB -0.560 41.303 42.059 -0.327 0.000 0.891 113 L HN 0.470 nan 8.230 nan 0.000 0.432 114 E N 0.301 120.406 120.200 -0.157 0.000 2.058 114 E HA -0.258 4.092 4.350 0.000 0.000 0.194 114 E C 2.127 178.697 176.600 -0.050 0.000 0.997 114 E CA 1.441 57.777 56.400 -0.106 0.000 0.801 114 E CB 0.123 29.800 29.700 -0.040 0.000 0.746 114 E HN 0.408 nan 8.360 nan 0.000 0.450 115 K N -0.027 120.353 120.400 -0.033 0.000 2.228 115 K HA -0.040 4.280 4.320 0.000 0.000 0.202 115 K C 1.986 178.575 176.600 -0.019 0.000 1.051 115 K CA 0.384 56.659 56.287 -0.019 0.000 0.960 115 K CB 0.130 32.622 32.500 -0.012 0.000 0.743 115 K HN 0.206 nan 8.250 nan 0.000 0.458 116 I N 0.406 120.961 120.570 -0.024 0.000 2.454 116 I HA -0.116 4.054 4.170 0.000 0.000 0.254 116 I C 1.445 177.552 176.117 -0.017 0.000 1.156 116 I CA 1.472 62.762 61.300 -0.017 0.000 1.433 116 I CB -1.007 36.984 38.000 -0.015 0.000 1.082 116 I HN 0.473 nan 8.210 nan 0.000 0.432 117 G N 0.262 109.047 108.800 -0.026 0.000 2.148 117 G HA2 -0.086 3.874 3.960 0.000 0.000 0.157 117 G HA3 -0.086 3.874 3.960 0.000 0.000 0.157 117 G C 0.493 175.381 174.900 -0.019 0.000 1.012 117 G CA -0.052 45.037 45.100 -0.018 0.000 0.677 117 G HN 0.638 nan 8.290 nan 0.000 0.506 118 A N 0.283 123.079 122.820 -0.040 0.000 2.511 118 A HA 0.504 4.824 4.320 0.000 0.000 0.242 118 A C 1.217 178.782 177.584 -0.030 0.000 1.069 118 A CA 0.887 52.903 52.037 -0.035 0.000 0.763 118 A CB 0.295 19.238 19.000 -0.094 0.000 1.001 118 A HN 0.253 nan 8.150 nan 0.000 0.498 119 D N 0.432 120.850 120.400 0.029 0.000 2.249 119 D HA 0.028 4.668 4.640 0.000 0.000 0.205 119 D C 0.781 177.019 176.300 -0.103 0.000 0.962 119 D CA 1.097 55.115 54.000 0.030 0.000 0.860 119 D CB 0.291 41.185 40.800 0.156 0.000 0.955 119 D HN 0.622 nan 8.370 nan 0.000 0.505 120 R N 0.289 120.667 120.500 -0.203 0.000 2.536 120 R HA 0.410 4.750 4.340 0.000 0.000 0.269 120 R C -1.872 174.239 176.300 -0.315 0.000 1.113 120 R CA -0.431 55.393 56.100 -0.461 0.000 0.948 120 R CB 1.329 30.868 30.300 -1.268 0.000 1.237 120 R HN -0.188 nan 8.270 nan 0.000 0.441 121 I N 5.555 125.955 120.570 -0.285 0.000 2.378 121 I HA 0.377 4.547 4.170 0.000 0.000 0.291 121 I C -0.642 175.356 176.117 -0.199 0.000 0.992 121 I CA -1.010 60.119 61.300 -0.285 0.000 1.154 121 I CB 1.777 39.492 38.000 -0.476 0.000 1.315 121 I HN 0.453 nan 8.210 nan 0.000 0.448 122 I N 5.265 125.691 120.570 -0.240 0.000 2.441 122 I HA 0.287 4.457 4.170 0.000 0.000 0.295 122 I C 0.015 175.901 176.117 -0.385 0.000 0.994 122 I CA -0.300 60.876 61.300 -0.206 0.000 1.144 122 I CB 1.031 38.944 38.000 -0.145 0.000 1.314 122 I HN 0.425 nan 8.210 nan 0.000 0.445 123 H N 6.394 125.390 119.070 -0.124 0.000 2.418 123 H HA 0.233 4.789 4.556 0.000 0.000 0.238 123 H C -1.986 173.263 175.328 -0.132 0.000 1.403 123 H CA -1.467 54.517 56.048 -0.107 0.000 1.419 123 H CB 0.903 30.647 29.762 -0.031 0.000 1.463 123 H HN 0.363 nan 8.280 nan 0.000 0.515 124 P HA -0.275 nan 4.420 nan 0.000 0.219 124 P C 1.621 178.907 177.300 -0.023 0.000 1.159 124 P CA 1.548 64.562 63.100 -0.143 0.000 0.944 124 P CB 0.632 32.175 31.700 -0.262 0.000 0.792 125 E N -0.789 119.404 120.200 -0.010 0.000 2.038 125 E HA -0.207 4.143 4.350 0.000 0.000 0.195 125 E C 1.937 178.546 176.600 0.014 0.000 1.000 125 E CA 1.520 57.926 56.400 0.010 0.000 0.803 125 E CB -0.327 29.380 29.700 0.012 0.000 0.750 125 E HN 0.082 nan 8.360 nan 0.000 0.448 126 K N 0.673 121.088 120.400 0.023 0.000 2.025 126 K HA -0.118 4.202 4.320 0.000 0.000 0.207 126 K C 1.748 178.351 176.600 0.006 0.000 1.049 126 K CA 1.322 57.609 56.287 0.001 0.000 0.933 126 K CB -0.479 32.001 32.500 -0.033 0.000 0.714 126 K HN 0.195 nan 8.250 nan 0.000 0.438 127 D N 0.950 121.367 120.400 0.029 0.000 2.097 127 D HA -0.148 4.492 4.640 0.000 0.000 0.195 127 D C 1.865 178.180 176.300 0.024 0.000 0.989 127 D CA 1.029 55.045 54.000 0.027 0.000 0.827 127 D CB -0.202 40.622 40.800 0.041 0.000 0.966 127 D HN 0.034 nan 8.370 nan 0.000 0.456 128 M N 0.943 120.560 119.600 0.029 0.000 2.213 128 M HA 0.028 4.508 4.480 0.000 0.000 0.263 128 M C 1.917 178.228 176.300 0.018 0.000 1.062 128 M CA 1.456 56.774 55.300 0.031 0.000 1.105 128 M CB -0.772 31.850 32.600 0.037 0.000 1.385 128 M HN -0.001 nan 8.290 nan 0.000 0.417 129 G N -0.605 108.202 108.800 0.011 0.000 2.440 129 G HA2 -0.205 3.756 3.960 0.000 0.000 0.218 129 G HA3 -0.205 3.756 3.960 0.000 0.000 0.218 129 G C 1.434 176.334 174.900 -0.001 0.000 1.154 129 G CA 1.432 46.534 45.100 0.002 0.000 0.767 129 G HN 0.572 nan 8.290 nan 0.000 0.552 130 V N -0.874 119.038 119.914 -0.002 0.000 2.788 130 V HA 0.176 4.296 4.120 0.000 0.000 0.251 130 V C 2.345 178.440 176.094 0.002 0.000 1.068 130 V CA 2.065 64.362 62.300 -0.005 0.000 1.090 130 V CB -0.279 31.538 31.823 -0.010 0.000 0.710 130 V HN 0.317 nan 8.190 nan 0.000 0.467 131 K N -0.039 120.367 120.400 0.008 0.000 2.057 131 K HA 0.004 4.324 4.320 0.000 0.000 0.206 131 K C 2.164 178.770 176.600 0.010 0.000 1.050 131 K CA 1.666 57.960 56.287 0.012 0.000 0.935 131 K CB -0.238 32.274 32.500 0.020 0.000 0.715 131 K HN 0.380 nan 8.250 nan 0.000 0.439 132 I N 1.364 121.941 120.570 0.010 0.000 2.179 132 I HA -0.221 3.949 4.170 0.000 0.000 0.242 132 I C 2.439 178.559 176.117 0.004 0.000 1.088 132 I CA 1.282 62.587 61.300 0.008 0.000 1.357 132 I CB -1.292 36.713 38.000 0.008 0.000 1.051 132 I HN 0.101 nan 8.210 nan 0.000 0.409 133 A N -0.356 122.465 122.820 0.001 0.000 1.972 133 A HA -0.258 4.062 4.320 0.000 0.000 0.219 133 A C 2.237 179.820 177.584 -0.001 0.000 1.169 133 A CA 1.645 53.681 52.037 -0.002 0.000 0.635 133 A CB -0.519 18.477 19.000 -0.006 0.000 0.810 133 A HN 0.413 nan 8.150 nan 0.000 0.446 134 Q N -0.190 119.611 119.800 0.001 0.000 2.123 134 Q HA -0.036 4.304 4.340 0.000 0.000 0.199 134 Q C 2.304 178.306 176.000 0.003 0.000 0.966 134 Q CA 1.760 57.564 55.803 0.002 0.000 0.845 134 Q CB -0.273 28.467 28.738 0.004 0.000 0.907 134 Q HN 0.589 nan 8.270 nan 0.000 0.439 135 S N -0.066 115.637 115.700 0.005 0.000 2.368 135 S HA -0.099 4.371 4.470 0.000 0.000 0.225 135 S C 1.763 176.365 174.600 0.004 0.000 1.030 135 S CA 1.036 59.240 58.200 0.006 0.000 0.999 135 S CB -0.278 62.927 63.200 0.008 0.000 0.844 135 S HN 0.332 nan 8.310 nan 0.000 0.459 136 L N 0.822 122.047 121.223 0.003 0.000 2.017 136 L HA -0.101 4.239 4.340 0.000 0.000 0.208 136 L C 2.744 179.614 176.870 0.000 0.000 1.073 136 L CA 1.282 56.123 54.840 0.001 0.000 0.745 136 L CB -0.658 41.401 42.059 0.000 0.000 0.894 136 L HN 0.315 nan 8.230 nan 0.000 0.432 137 S N -0.194 115.506 115.700 -0.000 0.000 2.370 137 S HA -0.241 4.229 4.470 0.000 0.000 0.226 137 S C 1.604 176.204 174.600 0.000 0.000 1.033 137 S CA 1.838 60.037 58.200 -0.001 0.000 1.011 137 S CB -0.302 62.897 63.200 -0.002 0.000 0.852 137 S HN 0.398 nan 8.310 nan 0.000 0.457 138 D N 0.794 121.195 120.400 0.001 0.000 2.221 138 D HA -0.069 4.571 4.640 0.000 0.000 0.204 138 D C 1.868 178.169 176.300 0.002 0.000 0.982 138 D CA 0.896 54.898 54.000 0.002 0.000 0.857 138 D CB -0.379 40.424 40.800 0.004 0.000 0.934 138 D HN 0.404 nan 8.370 nan 0.000 0.475 139 E N -0.236 119.966 120.200 0.002 0.000 2.338 139 E HA -0.061 4.289 4.350 0.000 0.000 0.197 139 E C 1.189 177.790 176.600 0.001 0.000 1.007 139 E CA 0.644 57.045 56.400 0.002 0.000 0.849 139 E CB 0.106 29.807 29.700 0.002 0.000 0.774 139 E HN 0.187 nan 8.360 nan 0.000 0.506 140 N N -1.996 116.704 118.700 0.000 0.000 2.646 140 N HA 0.029 4.769 4.740 0.000 0.000 0.214 140 N C 1.431 176.941 175.510 -0.000 0.000 1.042 140 N CA 0.554 53.603 53.050 -0.000 0.000 0.925 140 N CB 0.076 38.563 38.487 -0.001 0.000 1.383 140 N HN -0.061 nan 8.380 nan 0.000 0.439 141 V N 1.754 121.668 119.914 -0.000 0.000 2.379 141 V HA 0.019 4.139 4.120 0.000 0.000 0.245 141 V C 1.077 177.171 176.094 0.001 0.000 1.044 141 V CA 0.847 63.148 62.300 0.000 0.000 1.036 141 V CB -0.296 31.527 31.823 -0.000 0.000 0.664 141 V HN 0.169 nan 8.190 nan 0.000 0.453 142 L N 1.043 122.267 121.223 0.002 0.000 2.452 142 L HA 0.190 4.530 4.340 0.000 0.000 0.267 142 L C 0.431 177.303 176.870 0.002 0.000 1.188 142 L CA -0.062 54.779 54.840 0.002 0.000 0.821 142 L CB 0.037 42.097 42.059 0.003 0.000 1.102 142 L HN 0.310 nan 8.230 nan 0.000 0.470 143 N N 2.398 121.100 118.700 0.002 0.000 2.421 143 N HA 0.269 5.009 4.740 0.000 0.000 0.260 143 N C -0.422 175.089 175.510 0.002 0.000 1.173 143 N CA 0.302 53.353 53.050 0.002 0.000 0.960 143 N CB 0.171 38.659 38.487 0.002 0.000 1.273 143 N HN 0.575 nan 8.380 nan 0.000 0.497 144 Y N 0.000 120.301 120.300 0.002 0.000 2.660 144 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 144 Y CA 0.000 58.101 58.100 0.002 0.000 1.940 144 Y CB 0.000 38.462 38.460 0.003 0.000 1.050 144 Y HN 0.000 nan 8.280 nan 0.000 0.758