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 3nkh_1_A DATA FIRST_RESID -3 DATA SEQUENCE QSNAYLELNE IESIIKDINT KAQKXHSGIH KRFYLFVALX TEFQALNGXR DATA SEQUENCE IGEXLAIQNE DIDFDNKSLN INGTIHWFHD ESGGFGVKDT TXXXSSYRTI DATA SEQUENCE GLSSRSCEIL KKAILENKKD SKWNDGYLNR NFVFTNHKGN PXQTERFNKI DATA SEQUENCE LREAAKDVGI DKEVSSHILR HSHISLLSQQ GVSLKAIXDR VGHSDHRTTL DATA SEQUENCE SIYSHVTEQX DKDXXNKLEQ VKLG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -3 Q HA 0.000 nan 4.340 nan 0.000 0.214 -3 Q C 0.000 175.946 176.000 -0.091 0.000 1.003 -3 Q CA 0.000 55.767 55.803 -0.059 0.000 1.022 -3 Q CB 0.000 28.699 28.738 -0.066 0.000 1.108 -2 S N 0.223 115.848 115.700 -0.126 0.000 2.441 -2 S HA 0.003 4.553 4.470 0.133 0.000 0.224 -2 S C 0.883 175.265 174.600 -0.364 0.000 1.043 -2 S CA 0.798 58.893 58.200 -0.175 0.000 0.948 -2 S CB -0.076 63.025 63.200 -0.166 0.000 0.810 -2 S HN 0.446 nan 8.310 nan 0.000 0.504 -1 N N 1.543 119.987 118.700 -0.427 0.000 2.320 -1 N HA 0.264 5.084 4.740 0.133 0.000 0.237 -1 N C -0.237 174.975 175.510 -0.498 0.000 1.129 -1 N CA -0.153 52.542 53.050 -0.592 0.000 0.854 -1 N CB 0.193 38.389 38.487 -0.485 0.000 1.083 -1 N HN 0.205 nan 8.380 nan 0.000 0.504 0 A N 1.069 123.760 122.820 -0.216 0.000 3.168 0 A HA 0.377 4.777 4.320 0.133 0.000 0.260 0 A C -0.988 176.710 177.584 0.189 0.000 1.598 0 A CA -0.446 51.583 52.037 -0.012 0.000 1.285 0 A CB -1.067 18.008 19.000 0.124 0.000 1.149 0 A HN 0.448 nan 8.150 nan 0.000 0.630 1 Y N -2.422 117.935 120.300 0.095 0.000 2.670 1 Y HA 0.759 5.389 4.550 0.133 0.000 0.334 1 Y C -1.187 174.757 175.900 0.073 0.000 1.185 1 Y CA -1.913 56.256 58.100 0.115 0.000 1.053 1 Y CB 0.834 39.372 38.460 0.130 0.000 1.298 1 Y HN 0.035 nan 8.280 nan 0.000 0.459 2 L N 1.767 123.181 121.223 0.318 0.000 2.330 2 L HA 0.510 4.930 4.340 0.133 0.000 0.271 2 L C -0.248 176.769 176.870 0.245 0.000 1.013 2 L CA -1.280 53.676 54.840 0.194 0.000 0.816 2 L CB 1.573 43.706 42.059 0.124 0.000 1.287 2 L HN 0.584 nan 8.230 nan 0.000 0.435 3 E N 1.397 121.695 120.200 0.164 0.000 2.354 3 E HA 0.139 4.570 4.350 0.133 0.000 0.269 3 E C 1.053 177.711 176.600 0.097 0.000 1.036 3 E CA -0.140 56.341 56.400 0.136 0.000 0.876 3 E CB 1.341 31.102 29.700 0.102 0.000 1.009 3 E HN 0.498 nan 8.360 nan 0.000 0.416 4 L N 2.341 123.613 121.223 0.082 0.000 2.054 4 L HA -0.363 4.057 4.340 0.133 0.000 0.220 4 L C 2.017 178.921 176.870 0.056 0.000 1.081 4 L CA 2.099 56.978 54.840 0.065 0.000 0.780 4 L CB -0.701 41.389 42.059 0.051 0.000 0.893 4 L HN 0.610 nan 8.230 nan 0.000 0.438 5 N N -0.037 118.693 118.700 0.051 0.000 2.309 5 N HA -0.219 4.601 4.740 0.133 0.000 0.182 5 N C 1.435 176.970 175.510 0.041 0.000 1.018 5 N CA 1.380 54.455 53.050 0.042 0.000 0.876 5 N CB -0.300 38.208 38.487 0.036 0.000 0.972 5 N HN 0.531 nan 8.380 nan 0.000 0.434 6 E N 0.675 120.903 120.200 0.047 0.000 2.106 6 E HA -0.026 4.404 4.350 0.133 0.000 0.192 6 E C 2.061 178.687 176.600 0.044 0.000 0.984 6 E CA 0.849 57.275 56.400 0.042 0.000 0.806 6 E CB -0.010 29.717 29.700 0.045 0.000 0.750 6 E HN 0.436 nan 8.360 nan 0.000 0.458 7 I N 0.916 121.518 120.570 0.054 0.000 2.353 7 I HA -0.207 4.044 4.170 0.133 0.000 0.248 7 I C 2.606 178.753 176.117 0.050 0.000 1.119 7 I CA 0.891 62.224 61.300 0.055 0.000 1.417 7 I CB -0.106 37.935 38.000 0.068 0.000 1.078 7 I HN 0.099 nan 8.210 nan 0.000 0.421 8 E N 0.866 121.095 120.200 0.048 0.000 2.085 8 E HA -0.284 4.146 4.350 0.133 0.000 0.194 8 E C 2.266 178.889 176.600 0.039 0.000 0.994 8 E CA 1.817 58.243 56.400 0.044 0.000 0.801 8 E CB -0.021 29.703 29.700 0.040 0.000 0.743 8 E HN 0.387 nan 8.360 nan 0.000 0.453 9 S N -0.149 115.572 115.700 0.035 0.000 2.402 9 S HA -0.108 4.442 4.470 0.133 0.000 0.229 9 S C 2.029 176.647 174.600 0.030 0.000 1.021 9 S CA 0.922 59.140 58.200 0.030 0.000 0.974 9 S CB -0.379 62.836 63.200 0.026 0.000 0.800 9 S HN 0.382 nan 8.310 nan 0.000 0.484 10 I N 1.128 121.717 120.570 0.031 0.000 2.142 10 I HA -0.162 4.088 4.170 0.133 0.000 0.240 10 I C 2.319 178.459 176.117 0.038 0.000 1.078 10 I CA 1.576 62.892 61.300 0.027 0.000 1.343 10 I CB -0.387 37.624 38.000 0.019 0.000 1.046 10 I HN 0.333 nan 8.210 nan 0.000 0.405 11 I N 0.636 121.234 120.570 0.046 0.000 2.286 11 I HA -0.305 3.945 4.170 0.133 0.000 0.248 11 I C 2.616 178.768 176.117 0.059 0.000 1.115 11 I CA 1.334 62.670 61.300 0.059 0.000 1.392 11 I CB -0.368 37.669 38.000 0.063 0.000 1.065 11 I HN 0.224 nan 8.210 nan 0.000 0.418 12 K N 1.080 121.508 120.400 0.047 0.000 2.062 12 K HA -0.249 4.151 4.320 0.133 0.000 0.205 12 K C 1.767 178.391 176.600 0.039 0.000 1.051 12 K CA 2.023 58.334 56.287 0.041 0.000 0.941 12 K CB -0.117 32.402 32.500 0.032 0.000 0.719 12 K HN 0.225 nan 8.250 nan 0.000 0.440 13 D N 0.501 120.924 120.400 0.039 0.000 2.104 13 D HA -0.166 4.554 4.640 0.133 0.000 0.194 13 D C 1.873 178.208 176.300 0.059 0.000 0.994 13 D CA 1.536 55.559 54.000 0.038 0.000 0.830 13 D CB 0.020 40.840 40.800 0.034 0.000 0.959 13 D HN 0.300 nan 8.370 nan 0.000 0.452 14 I N 0.278 120.903 120.570 0.093 0.000 2.226 14 I HA -0.218 4.032 4.170 0.133 0.000 0.245 14 I C 2.062 178.272 176.117 0.155 0.000 1.100 14 I CA 0.674 62.077 61.300 0.172 0.000 1.374 14 I CB -0.355 37.746 38.000 0.169 0.000 1.057 14 I HN 0.105 nan 8.210 nan 0.000 0.413 15 N N 0.317 119.080 118.700 0.106 0.000 2.223 15 N HA -0.130 4.690 4.740 0.133 0.000 0.185 15 N C 1.823 177.360 175.510 0.045 0.000 1.016 15 N CA 1.590 54.691 53.050 0.085 0.000 0.863 15 N CB -0.356 38.172 38.487 0.067 0.000 0.983 15 N HN 0.333 nan 8.380 nan 0.000 0.429 16 T N 1.276 115.846 114.554 0.026 0.000 2.737 16 T HA -0.030 4.400 4.350 0.133 0.000 0.265 16 T C 1.832 176.502 174.700 -0.049 0.000 1.038 16 T CA 0.944 63.040 62.100 -0.007 0.000 1.144 16 T CB 0.018 68.882 68.868 -0.006 0.000 0.866 16 T HN 0.285 nan 8.240 nan 0.000 0.434 17 K N 1.345 121.698 120.400 -0.078 0.000 2.103 17 K HA -0.039 4.361 4.320 0.133 0.000 0.207 17 K C 2.596 179.042 176.600 -0.257 0.000 1.048 17 K CA 1.259 57.405 56.287 -0.235 0.000 0.930 17 K CB -0.286 31.968 32.500 -0.409 0.000 0.716 17 K HN 0.287 nan 8.250 nan 0.000 0.444 18 A N 1.165 123.933 122.820 -0.087 0.000 1.930 18 A HA -0.169 4.231 4.320 0.133 0.000 0.217 18 A C 2.037 179.610 177.584 -0.018 0.000 1.175 18 A CA 1.210 53.259 52.037 0.020 0.000 0.627 18 A CB -0.197 18.895 19.000 0.153 0.000 0.815 18 A HN 0.169 nan 8.150 nan 0.000 0.443 19 Q N 0.415 120.194 119.800 -0.035 0.000 2.245 19 Q HA -0.040 4.380 4.340 0.133 0.000 0.201 19 Q C 0.908 176.847 176.000 -0.102 0.000 0.955 19 Q CA 1.276 57.050 55.803 -0.049 0.000 0.870 19 Q CB -0.245 28.475 28.738 -0.031 0.000 0.945 19 Q HN 0.912 nan 8.270 nan 0.000 0.461 23 S N 1.294 117.031 115.700 0.062 0.000 2.546 23 S HA 0.102 4.652 4.470 0.133 0.000 0.290 23 S C 1.695 176.361 174.600 0.110 0.000 1.262 23 S CA 0.447 58.670 58.200 0.039 0.000 1.083 23 S CB 0.746 63.882 63.200 -0.106 0.000 0.859 23 S HN 0.549 nan 8.310 nan 0.000 0.495 24 G N 5.110 113.972 108.800 0.104 0.000 2.432 24 G HA2 -0.120 3.920 3.960 0.133 0.000 0.219 24 G HA3 -0.120 3.920 3.960 0.133 0.000 0.219 24 G C 1.256 176.240 174.900 0.141 0.000 1.135 24 G CA 0.786 45.953 45.100 0.111 0.000 0.767 24 G HN 0.789 nan 8.290 nan 0.000 0.550 25 I N 0.131 120.786 120.570 0.142 0.000 2.142 25 I HA -0.197 4.053 4.170 0.133 0.000 0.240 25 I C 2.588 178.885 176.117 0.301 0.000 1.078 25 I CA 1.307 62.667 61.300 0.099 0.000 1.343 25 I CB -0.331 37.644 38.000 -0.042 0.000 1.046 25 I HN 0.136 nan 8.210 nan 0.000 0.405 26 H N 0.532 119.729 119.070 0.211 0.000 2.319 26 H HA -0.187 4.448 4.556 0.132 0.000 0.299 26 H C 2.158 177.726 175.328 0.400 0.000 1.092 26 H CA 1.470 57.727 56.048 0.348 0.000 1.302 26 H CB -0.323 29.582 29.762 0.240 0.000 1.373 26 H HN 0.186 nan 8.280 nan 0.000 0.497 27 K N 0.663 121.285 120.400 0.371 0.000 2.044 27 K HA -0.196 4.204 4.320 0.133 0.000 0.210 27 K C 2.338 179.125 176.600 0.313 0.000 1.049 27 K CA 1.395 57.849 56.287 0.278 0.000 0.927 27 K CB 0.027 32.623 32.500 0.159 0.000 0.713 27 K HN 0.145 nan 8.250 nan 0.000 0.443 28 R N -0.646 120.000 120.500 0.244 0.000 2.073 28 R HA -0.137 4.283 4.340 0.133 0.000 0.234 28 R C 2.279 178.702 176.300 0.205 0.000 1.134 28 R CA 1.857 58.063 56.100 0.176 0.000 0.952 28 R CB -0.337 29.944 30.300 -0.032 0.000 0.850 28 R HN 0.158 nan 8.270 nan 0.000 0.433 29 F N -0.388 119.666 119.950 0.174 0.000 2.043 29 F HA -0.273 4.337 4.527 0.137 0.000 0.297 29 F C 2.100 177.973 175.800 0.120 0.000 1.121 29 F CA 1.692 59.749 58.000 0.095 0.000 1.199 29 F CB -0.822 38.143 39.000 -0.060 0.000 0.968 29 F HN 0.059 nan 8.300 nan 0.000 0.478 30 Y N -0.773 119.738 120.300 0.352 0.000 2.145 30 Y HA -0.223 4.406 4.550 0.132 0.000 0.286 30 Y C 2.410 178.450 175.900 0.232 0.000 1.145 30 Y CA 1.226 59.469 58.100 0.238 0.000 1.148 30 Y CB -0.906 37.654 38.460 0.165 0.000 0.981 30 Y HN -0.014 nan 8.280 nan 0.000 0.507 31 L N -1.238 120.228 121.223 0.405 0.000 1.997 31 L HA -0.307 4.113 4.340 0.133 0.000 0.216 31 L C 2.063 179.105 176.870 0.286 0.000 1.074 31 L CA 1.743 56.768 54.840 0.308 0.000 0.763 31 L CB -0.528 41.730 42.059 0.332 0.000 0.890 31 L HN 0.124 nan 8.230 nan 0.000 0.434 32 F N -1.649 118.412 119.950 0.185 0.000 2.206 32 F HA -0.154 4.450 4.527 0.129 0.000 0.298 32 F C 2.262 178.191 175.800 0.214 0.000 1.090 32 F CA 1.223 59.345 58.000 0.204 0.000 1.323 32 F CB -0.663 38.447 39.000 0.184 0.000 1.028 32 F HN -0.167 nan 8.300 nan 0.000 0.492 33 V N -0.222 119.915 119.914 0.372 0.000 2.407 33 V HA -0.317 3.883 4.120 0.133 0.000 0.248 33 V C 2.557 178.788 176.094 0.228 0.000 1.055 33 V CA 1.692 64.181 62.300 0.316 0.000 1.049 33 V CB -1.329 30.560 31.823 0.111 0.000 0.662 33 V HN 0.348 nan 8.190 nan 0.000 0.455 34 A N -0.341 122.586 122.820 0.178 0.000 1.877 34 A HA -0.050 4.350 4.320 0.133 0.000 0.216 34 A C 1.423 179.079 177.584 0.120 0.000 1.186 34 A CA 1.084 53.202 52.037 0.134 0.000 0.620 34 A CB -0.447 18.630 19.000 0.128 0.000 0.822 34 A HN 0.470 nan 8.150 nan 0.000 0.443 38 E N 0.611 120.886 120.200 0.124 0.000 2.051 38 E HA -0.088 4.342 4.350 0.133 0.000 0.192 38 E C 1.802 178.460 176.600 0.097 0.000 0.991 38 E CA 1.398 57.861 56.400 0.105 0.000 0.799 38 E CB -0.158 29.611 29.700 0.115 0.000 0.748 38 E HN 0.386 nan 8.360 nan 0.000 0.449 39 F N 1.598 121.531 119.950 -0.028 0.000 2.126 39 F HA -0.223 4.386 4.527 0.136 0.000 0.299 39 F C 2.452 178.192 175.800 -0.099 0.000 1.096 39 F CA 2.087 60.059 58.000 -0.047 0.000 1.255 39 F CB -0.181 38.779 39.000 -0.067 0.000 0.997 39 F HN 0.078 nan 8.300 nan 0.000 0.479 40 Q N -0.261 119.526 119.800 -0.021 0.000 2.123 40 Q HA -0.105 4.315 4.340 0.133 0.000 0.199 40 Q C 2.290 178.207 176.000 -0.140 0.000 0.966 40 Q CA 1.181 56.918 55.803 -0.110 0.000 0.845 40 Q CB -0.292 28.415 28.738 -0.051 0.000 0.907 40 Q HN 0.442 nan 8.270 nan 0.000 0.439 41 A N 0.632 123.426 122.820 -0.043 0.000 1.972 41 A HA -0.118 4.282 4.320 0.133 0.000 0.219 41 A C 1.847 179.416 177.584 -0.025 0.000 1.169 41 A CA 1.023 53.069 52.037 0.016 0.000 0.635 41 A CB -0.448 18.589 19.000 0.062 0.000 0.810 41 A HN 0.448 nan 8.150 nan 0.000 0.446 42 L N -1.016 120.104 121.223 -0.172 0.000 2.558 42 L HA 0.080 4.500 4.340 0.133 0.000 0.225 42 L C 1.248 177.731 176.870 -0.645 0.000 1.128 42 L CA 0.361 55.068 54.840 -0.222 0.000 0.868 42 L CB -0.167 41.793 42.059 -0.166 0.000 1.006 42 L HN 0.420 nan 8.230 nan 0.000 0.454 43 N N -0.834 117.296 118.700 -0.951 0.000 2.104 43 N HA 0.142 4.962 4.740 0.133 0.000 0.227 43 N C 0.776 175.800 175.510 -0.810 0.000 1.321 43 N CA 0.843 53.314 53.050 -0.966 0.000 0.877 43 N CB 1.820 39.837 38.487 -0.784 0.000 1.117 43 N HN 0.228 nan 8.380 nan 0.000 0.486 47 I N 1.111 121.622 120.570 -0.098 0.000 2.252 47 I HA -0.071 4.179 4.170 0.133 0.000 0.245 47 I C 1.842 177.920 176.117 -0.064 0.000 1.102 47 I CA 2.414 63.621 61.300 -0.155 0.000 1.385 47 I CB -0.170 37.695 38.000 -0.225 0.000 1.064 47 I HN 0.872 nan 8.210 nan 0.000 0.414 48 G N 0.128 108.929 108.800 0.001 0.000 2.450 48 G HA2 -0.169 3.871 3.960 0.133 0.000 0.220 48 G HA3 -0.169 3.871 3.960 0.133 0.000 0.220 48 G C 0.891 175.803 174.900 0.019 0.000 1.130 48 G CA 0.399 45.527 45.100 0.046 0.000 0.760 48 G HN 0.500 nan 8.290 nan 0.000 0.557 52 A N 0.399 123.252 122.820 0.055 0.000 2.251 52 A HA 0.342 4.742 4.320 0.133 0.000 0.209 52 A C 0.885 178.595 177.584 0.211 0.000 1.187 52 A CA -0.037 52.071 52.037 0.118 0.000 0.823 52 A CB -0.324 18.696 19.000 0.033 0.000 0.846 52 A HN 0.243 nan 8.150 nan 0.000 0.486 53 I N 1.123 121.804 120.570 0.186 0.000 2.683 53 I HA -0.007 4.243 4.170 0.133 0.000 0.286 53 I C 0.398 176.559 176.117 0.073 0.000 1.175 53 I CA 0.607 61.974 61.300 0.112 0.000 1.429 53 I CB 0.542 38.599 38.000 0.095 0.000 1.371 53 I HN 0.419 nan 8.210 nan 0.000 0.569 54 Q N 4.564 124.344 119.800 -0.034 0.000 2.458 54 Q HA 0.343 4.764 4.340 0.133 0.000 0.282 54 Q C 0.390 176.319 176.000 -0.118 0.000 1.106 54 Q CA -0.998 54.728 55.803 -0.128 0.000 0.814 54 Q CB 1.489 30.078 28.738 -0.249 0.000 1.425 54 Q HN 0.491 nan 8.270 nan 0.000 0.437 55 N N 1.403 120.033 118.700 -0.116 0.000 2.094 55 N HA -0.231 4.589 4.740 0.133 0.000 0.191 55 N C 1.375 176.840 175.510 -0.075 0.000 1.023 55 N CA 1.861 54.866 53.050 -0.074 0.000 0.857 55 N CB 0.001 38.462 38.487 -0.042 0.000 1.013 55 N HN 0.702 nan 8.380 nan 0.000 0.426 56 E N 0.798 120.948 120.200 -0.083 0.000 2.338 56 E HA -0.139 4.291 4.350 0.133 0.000 0.197 56 E C 0.226 176.784 176.600 -0.070 0.000 1.007 56 E CA 0.889 57.248 56.400 -0.068 0.000 0.849 56 E CB -0.087 29.570 29.700 -0.072 0.000 0.774 56 E HN 0.201 nan 8.360 nan 0.000 0.506 57 D N 0.957 121.310 120.400 -0.079 0.000 2.347 57 D HA 0.089 4.809 4.640 0.133 0.000 0.215 57 D C 0.613 176.855 176.300 -0.097 0.000 0.976 57 D CA 0.526 54.490 54.000 -0.060 0.000 0.884 57 D CB 0.163 40.942 40.800 -0.035 0.000 0.915 57 D HN 0.316 nan 8.370 nan 0.000 0.526 58 I N 0.661 121.129 120.570 -0.170 0.000 2.437 58 I HA 0.162 4.413 4.170 0.133 0.000 0.298 58 I C 0.057 175.986 176.117 -0.313 0.000 0.984 58 I CA -0.629 60.476 61.300 -0.324 0.000 1.214 58 I CB 1.629 39.273 38.000 -0.594 0.000 1.365 58 I HN -0.335 nan 8.210 nan 0.000 0.469 59 D N 5.214 125.430 120.400 -0.306 0.000 2.408 59 D HA 0.238 4.958 4.640 0.133 0.000 0.261 59 D C 0.260 176.483 176.300 -0.128 0.000 1.190 59 D CA -0.422 53.486 54.000 -0.153 0.000 0.910 59 D CB 0.622 41.382 40.800 -0.067 0.000 1.097 59 D HN 0.283 nan 8.370 nan 0.000 0.522 60 F N 0.986 120.943 119.950 0.011 0.000 2.293 60 F HA -0.054 4.554 4.527 0.136 0.000 0.300 60 F C 1.967 177.774 175.800 0.012 0.000 1.086 60 F CA 0.590 58.598 58.000 0.014 0.000 1.375 60 F CB 0.128 39.132 39.000 0.007 0.000 1.045 60 F HN 0.287 nan 8.300 nan 0.000 0.516 61 D N -0.116 120.392 120.400 0.181 0.000 2.097 61 D HA -0.136 4.584 4.640 0.133 0.000 0.197 61 D C 1.396 177.738 176.300 0.071 0.000 0.984 61 D CA 1.164 55.227 54.000 0.105 0.000 0.826 61 D CB -0.457 40.387 40.800 0.073 0.000 0.973 61 D HN 0.281 nan 8.370 nan 0.000 0.460 62 N N 0.827 119.556 118.700 0.048 0.000 2.322 62 N HA 0.004 4.824 4.740 0.133 0.000 0.194 62 N C -0.247 175.277 175.510 0.024 0.000 1.126 62 N CA 0.035 53.102 53.050 0.028 0.000 0.845 62 N CB 0.490 38.985 38.487 0.012 0.000 0.976 62 N HN 0.207 nan 8.380 nan 0.000 0.475 63 K N 0.906 121.329 120.400 0.039 0.000 3.311 63 K HA -0.166 4.234 4.320 0.133 0.000 0.270 63 K C -0.483 176.115 176.600 -0.002 0.000 0.927 63 K CA 0.466 56.773 56.287 0.034 0.000 0.706 63 K CB -1.650 30.884 32.500 0.056 0.000 1.418 63 K HN 0.390 nan 8.250 nan 0.000 0.459 64 S N -0.369 115.308 115.700 -0.038 0.000 2.595 64 S HA 0.783 5.333 4.470 0.133 0.000 0.281 64 S C -1.060 173.498 174.600 -0.069 0.000 1.117 64 S CA -1.267 56.908 58.200 -0.042 0.000 0.873 64 S CB 2.504 65.685 63.200 -0.032 0.000 1.108 64 S HN 0.268 nan 8.310 nan 0.000 0.477 65 L N 1.893 123.091 121.223 -0.042 0.000 2.385 65 L HA 0.717 5.137 4.340 0.133 0.000 0.273 65 L C -1.081 175.779 176.870 -0.017 0.000 0.990 65 L CA -0.434 54.389 54.840 -0.027 0.000 0.821 65 L CB 1.843 43.926 42.059 0.040 0.000 1.279 65 L HN 0.925 nan 8.230 nan 0.000 0.412 66 N N 4.549 123.246 118.700 -0.005 0.000 2.437 66 N HA 0.490 5.310 4.740 0.133 0.000 0.259 66 N C -1.308 174.240 175.510 0.064 0.000 0.983 66 N CA -0.246 52.819 53.050 0.024 0.000 0.937 66 N CB 0.731 39.257 38.487 0.065 0.000 1.122 66 N HN 0.643 nan 8.380 nan 0.000 0.499 67 I N 3.277 123.880 120.570 0.055 0.000 2.307 67 I HA 0.249 4.499 4.170 0.133 0.000 0.289 67 I C -0.085 176.157 176.117 0.208 0.000 1.021 67 I CA -0.527 60.830 61.300 0.094 0.000 1.224 67 I CB 0.754 38.785 38.000 0.051 0.000 1.376 67 I HN 0.667 nan 8.210 nan 0.000 0.470 68 N N 4.079 122.897 118.700 0.198 0.000 2.217 68 N HA 0.356 5.176 4.740 0.133 0.000 0.239 68 N C -0.319 175.230 175.510 0.065 0.000 1.330 68 N CA -0.421 52.762 53.050 0.222 0.000 0.838 68 N CB 1.157 39.735 38.487 0.153 0.000 1.287 68 N HN 0.585 nan 8.380 nan 0.000 0.498 69 G N -0.788 108.043 108.800 0.051 0.000 2.428 69 G HA2 0.567 4.607 3.960 0.133 0.000 0.304 69 G HA3 0.567 4.607 3.960 0.133 0.000 0.304 69 G C -1.622 173.276 174.900 -0.003 0.000 1.303 69 G CA -0.121 44.978 45.100 -0.002 0.000 0.825 69 G HN 0.450 nan 8.290 nan 0.000 0.484 70 T N -2.129 112.394 114.554 -0.051 0.000 2.838 70 T HA 0.672 5.102 4.350 0.133 0.000 0.292 70 T C -0.626 173.960 174.700 -0.191 0.000 1.113 70 T CA -0.833 61.229 62.100 -0.064 0.000 1.008 70 T CB 1.685 70.558 68.868 0.007 0.000 1.259 70 T HN 0.557 nan 8.240 nan 0.000 0.520 71 I N 1.847 122.238 120.570 -0.299 0.000 2.441 71 I HA 0.211 4.461 4.170 0.133 0.000 0.287 71 I C 0.665 176.430 176.117 -0.587 0.000 1.049 71 I CA -0.282 60.615 61.300 -0.672 0.000 1.381 71 I CB -0.225 37.025 38.000 -1.251 0.000 1.409 71 I HN 0.703 nan 8.210 nan 0.000 0.523 72 H N 5.306 123.898 119.070 -0.797 0.000 2.562 72 H HA 0.142 4.778 4.556 0.134 0.000 0.314 72 H C -0.864 173.786 175.328 -1.130 0.000 1.079 72 H CA -0.564 55.041 56.048 -0.737 0.000 1.349 72 H CB 0.724 30.176 29.762 -0.516 0.000 1.432 72 H HN 0.539 nan 8.280 nan 0.000 0.479 73 W N 6.785 127.861 121.300 -0.374 0.000 1.864 73 W HA 0.195 4.934 4.660 0.132 0.000 0.425 73 W C -0.605 175.697 176.519 -0.361 0.000 0.791 73 W CA -0.463 56.541 57.345 -0.569 0.000 1.650 73 W CB -0.471 28.840 29.460 -0.248 0.000 1.791 73 W HN 0.394 nan 8.180 nan 0.000 0.266 74 F N -1.834 117.945 119.950 -0.286 0.000 2.715 74 F HA 0.509 5.117 4.527 0.134 0.000 0.318 74 F C -0.177 175.583 175.800 -0.068 0.000 1.141 74 F CA -1.836 56.168 58.000 0.005 0.000 0.950 74 F CB 1.133 40.199 39.000 0.110 0.000 1.374 74 F HN -0.119 nan 8.300 nan 0.000 0.477 75 H N 1.640 121.042 119.070 0.554 0.000 2.610 75 H HA 0.205 4.840 4.556 0.133 0.000 0.336 75 H C -0.679 174.853 175.328 0.340 0.000 1.087 75 H CA -0.039 56.241 56.048 0.386 0.000 1.405 75 H CB 1.361 31.328 29.762 0.341 0.000 1.460 75 H HN 0.726 nan 8.280 nan 0.000 0.538 76 D N 1.444 122.025 120.400 0.302 0.000 2.433 76 D HA -0.083 4.637 4.640 0.133 0.000 0.255 76 D C 1.122 177.536 176.300 0.190 0.000 1.226 76 D CA -0.561 53.579 54.000 0.233 0.000 1.015 76 D CB 0.702 41.577 40.800 0.125 0.000 1.091 76 D HN 0.491 nan 8.370 nan 0.000 0.527 77 E N -0.429 119.849 120.200 0.130 0.000 2.160 77 E HA -0.215 4.215 4.350 0.133 0.000 0.195 77 E C 1.607 178.251 176.600 0.075 0.000 0.991 77 E CA 1.884 58.338 56.400 0.089 0.000 0.810 77 E CB -0.344 29.393 29.700 0.062 0.000 0.742 77 E HN 0.436 nan 8.360 nan 0.000 0.466 78 S N -1.656 114.091 115.700 0.077 0.000 2.603 78 S HA 0.186 4.736 4.470 0.133 0.000 0.220 78 S C 1.680 176.327 174.600 0.079 0.000 0.967 78 S CA 0.582 58.819 58.200 0.063 0.000 0.920 78 S CB -0.043 63.187 63.200 0.050 0.000 0.773 78 S HN 0.568 nan 8.310 nan 0.000 0.529 79 G N 0.567 109.438 108.800 0.118 0.000 2.253 79 G HA2 -0.183 3.857 3.960 0.133 0.000 0.251 79 G HA3 -0.183 3.857 3.960 0.133 0.000 0.251 79 G C 0.579 175.643 174.900 0.274 0.000 0.998 79 G CA -0.058 45.132 45.100 0.150 0.000 0.621 79 G HN 1.256 nan 8.290 nan 0.000 0.524 80 G N 0.152 109.064 108.800 0.186 0.000 2.391 80 G HA2 0.415 4.455 3.960 0.133 0.000 0.234 80 G HA3 0.415 4.455 3.960 0.133 0.000 0.234 80 G C -0.340 174.694 174.900 0.223 0.000 1.284 80 G CA 0.433 45.627 45.100 0.156 0.000 0.873 80 G HN 0.917 nan 8.290 nan 0.000 0.549 81 F N 2.026 121.957 119.950 -0.031 0.000 2.427 81 F HA 0.597 5.203 4.527 0.132 0.000 0.346 81 F C 0.474 176.152 175.800 -0.203 0.000 1.120 81 F CA 0.026 57.907 58.000 -0.198 0.000 1.033 81 F CB 1.471 40.310 39.000 -0.268 0.000 1.126 81 F HN 1.150 nan 8.300 nan 0.000 0.462 82 G N 4.026 112.184 108.800 -1.071 0.000 3.409 82 G HA2 0.120 4.160 3.960 0.133 0.000 0.686 82 G HA3 0.120 4.160 3.960 0.133 0.000 0.686 82 G C -2.158 172.239 174.900 -0.839 0.000 1.017 82 G CA -0.596 43.803 45.100 -1.170 0.000 0.854 82 G HN 0.871 nan 8.290 nan 0.000 0.508 83 V N 3.635 123.023 119.914 -0.877 0.000 2.680 83 V HA 0.610 4.810 4.120 0.133 0.000 0.309 83 V C 0.622 176.452 176.094 -0.440 0.000 1.052 83 V CA -1.098 60.891 62.300 -0.518 0.000 0.908 83 V CB 2.079 33.567 31.823 -0.558 0.000 1.001 83 V HN 0.840 nan 8.190 nan 0.000 0.431 84 K N 2.470 122.781 120.400 -0.149 0.000 2.297 84 K HA 0.231 4.631 4.320 0.133 0.000 0.286 84 K C -0.826 175.611 176.600 -0.272 0.000 1.053 84 K CA -0.299 55.895 56.287 -0.155 0.000 0.940 84 K CB 0.714 33.236 32.500 0.036 0.000 1.019 84 K HN 0.786 nan 8.250 nan 0.000 0.475 85 D N 2.699 122.863 120.400 -0.392 0.000 2.280 85 D HA 0.108 4.828 4.640 0.133 0.000 0.243 85 D C 0.479 176.656 176.300 -0.206 0.000 1.129 85 D CA -0.039 53.709 54.000 -0.419 0.000 0.848 85 D CB 1.451 41.810 40.800 -0.735 0.000 1.107 85 D HN 0.424 nan 8.370 nan 0.000 0.471 86 T N 1.648 116.110 114.554 -0.154 0.000 2.894 86 T HA -0.019 4.411 4.350 0.133 0.000 0.258 86 T C 0.783 175.425 174.700 -0.097 0.000 1.043 86 T CA 0.462 62.494 62.100 -0.114 0.000 1.141 86 T CB -0.176 68.626 68.868 -0.111 0.000 0.873 86 T HN 0.508 nan 8.240 nan 0.000 0.449 92 S N 0.689 116.457 115.700 0.112 0.000 2.556 92 S HA 0.236 4.786 4.470 0.133 0.000 0.216 92 S C 0.392 175.059 174.600 0.111 0.000 0.970 92 S CA -0.391 57.872 58.200 0.105 0.000 0.912 92 S CB -0.221 63.040 63.200 0.100 0.000 0.790 92 S HN 0.735 nan 8.310 nan 0.000 0.504 93 Y N 4.567 124.880 120.300 0.021 0.000 2.881 93 Y HA 0.045 4.675 4.550 0.133 0.000 0.335 93 Y C 0.245 176.155 175.900 0.016 0.000 1.263 93 Y CA 0.434 58.542 58.100 0.013 0.000 1.572 93 Y CB 0.193 38.653 38.460 0.001 0.000 1.237 93 Y HN 0.331 nan 8.280 nan 0.000 0.568 94 R N 2.820 122.941 120.500 -0.633 0.000 2.712 94 R HA 0.534 4.955 4.340 0.133 0.000 0.272 94 R C -1.798 174.258 176.300 -0.407 0.000 1.032 94 R CA -1.057 54.715 56.100 -0.547 0.000 0.874 94 R CB 1.095 31.273 30.300 -0.204 0.000 1.256 94 R HN 0.475 nan 8.270 nan 0.000 0.468 95 T N 2.412 116.793 114.554 -0.288 0.000 2.792 95 T HA 0.555 4.985 4.350 0.133 0.000 0.280 95 T C 0.033 174.677 174.700 -0.093 0.000 0.990 95 T CA -0.702 61.304 62.100 -0.157 0.000 0.960 95 T CB 0.689 69.482 68.868 -0.126 0.000 0.939 95 T HN 0.508 nan 8.240 nan 0.000 0.439 96 I N -0.260 120.273 120.570 -0.061 0.000 3.067 96 I HA 0.976 5.226 4.170 0.133 0.000 0.312 96 I C 0.280 176.377 176.117 -0.033 0.000 1.073 96 I CA -1.397 59.877 61.300 -0.043 0.000 1.016 96 I CB 1.798 39.773 38.000 -0.042 0.000 1.227 96 I HN 0.642 nan 8.210 nan 0.000 0.456 97 G N 2.568 111.353 108.800 -0.025 0.000 2.400 97 G HA2 0.629 4.669 3.960 0.133 0.000 0.301 97 G HA3 0.629 4.669 3.960 0.133 0.000 0.301 97 G C -0.948 173.939 174.900 -0.021 0.000 1.154 97 G CA -0.779 44.312 45.100 -0.016 0.000 0.852 97 G HN 0.563 nan 8.290 nan 0.000 0.511 98 L N 1.830 123.050 121.223 -0.005 0.000 2.322 98 L HA 0.384 4.804 4.340 0.133 0.000 0.281 98 L C 0.992 177.879 176.870 0.028 0.000 1.014 98 L CA -0.827 54.017 54.840 0.006 0.000 0.815 98 L CB 1.905 43.991 42.059 0.045 0.000 1.247 98 L HN 0.706 nan 8.230 nan 0.000 0.421 99 S N 1.220 116.932 115.700 0.020 0.000 2.617 99 S HA 0.137 4.687 4.470 0.133 0.000 0.259 99 S C 1.118 175.760 174.600 0.070 0.000 1.301 99 S CA -0.373 57.850 58.200 0.038 0.000 0.984 99 S CB 1.313 64.530 63.200 0.028 0.000 0.954 99 S HN 0.580 nan 8.310 nan 0.000 0.572 100 S N 0.536 116.277 115.700 0.067 0.000 2.368 100 S HA -0.085 4.465 4.470 0.133 0.000 0.224 100 S C 2.010 176.667 174.600 0.095 0.000 1.029 100 S CA 1.186 59.435 58.200 0.082 0.000 0.988 100 S CB -0.628 62.608 63.200 0.060 0.000 0.838 100 S HN 0.746 nan 8.310 nan 0.000 0.462 101 R N 1.957 122.505 120.500 0.080 0.000 2.096 101 R HA -0.006 4.415 4.340 0.133 0.000 0.240 101 R C 2.239 178.622 176.300 0.138 0.000 1.139 101 R CA 2.128 58.282 56.100 0.090 0.000 0.952 101 R CB -1.176 29.167 30.300 0.070 0.000 0.854 101 R HN 0.255 nan 8.270 nan 0.000 0.436 102 S N -0.760 115.028 115.700 0.147 0.000 2.399 102 S HA -0.139 4.411 4.470 0.133 0.000 0.231 102 S C 2.097 176.901 174.600 0.339 0.000 1.022 102 S CA 1.217 59.572 58.200 0.258 0.000 0.983 102 S CB -0.412 62.865 63.200 0.129 0.000 0.803 102 S HN 0.496 nan 8.310 nan 0.000 0.480 103 C N 1.472 120.932 119.300 0.266 0.000 2.453 103 C HA -0.022 4.518 4.460 0.133 0.000 0.277 103 C C 2.555 177.705 174.990 0.267 0.000 1.262 103 C CA 0.331 59.563 59.018 0.356 0.000 1.718 103 C CB -1.208 26.740 27.740 0.346 0.000 2.031 103 C HN 0.631 nan 8.230 nan 0.000 0.480 104 E N 0.705 120.998 120.200 0.155 0.000 2.097 104 E HA -0.216 4.214 4.350 0.133 0.000 0.196 104 E C 1.911 178.566 176.600 0.093 0.000 1.000 104 E CA 1.346 57.797 56.400 0.084 0.000 0.804 104 E CB -0.193 29.547 29.700 0.066 0.000 0.740 104 E HN 0.642 nan 8.360 nan 0.000 0.454 105 I N 0.783 121.444 120.570 0.152 0.000 2.142 105 I HA -0.306 3.944 4.170 0.133 0.000 0.240 105 I C 2.340 178.495 176.117 0.065 0.000 1.078 105 I CA 1.048 62.432 61.300 0.140 0.000 1.343 105 I CB -0.216 37.948 38.000 0.273 0.000 1.046 105 I HN 0.121 nan 8.210 nan 0.000 0.405 106 L N 0.354 121.640 121.223 0.105 0.000 2.042 106 L HA -0.260 4.160 4.340 0.133 0.000 0.210 106 L C 2.546 179.447 176.870 0.050 0.000 1.076 106 L CA 1.611 56.456 54.840 0.008 0.000 0.749 106 L CB -0.578 41.563 42.059 0.138 0.000 0.893 106 L HN 0.182 nan 8.230 nan 0.000 0.432 107 K N -0.220 120.227 120.400 0.079 0.000 2.097 107 K HA -0.214 4.186 4.320 0.133 0.000 0.205 107 K C 2.178 178.743 176.600 -0.059 0.000 1.050 107 K CA 1.084 57.335 56.287 -0.061 0.000 0.938 107 K CB -0.039 32.348 32.500 -0.188 0.000 0.718 107 K HN -0.029 nan 8.250 nan 0.000 0.442 108 K N 1.451 121.821 120.400 -0.050 0.000 2.026 108 K HA -0.080 4.320 4.320 0.133 0.000 0.208 108 K C 1.811 178.356 176.600 -0.092 0.000 1.048 108 K CA 1.725 57.975 56.287 -0.061 0.000 0.929 108 K CB -0.559 31.906 32.500 -0.058 0.000 0.713 108 K HN 0.098 nan 8.250 nan 0.000 0.439 109 A N 0.716 123.431 122.820 -0.175 0.000 1.883 109 A HA -0.131 4.269 4.320 0.133 0.000 0.217 109 A C 2.378 179.975 177.584 0.022 0.000 1.186 109 A CA 1.948 53.855 52.037 -0.216 0.000 0.624 109 A CB -0.755 18.003 19.000 -0.403 0.000 0.822 109 A HN 0.366 nan 8.150 nan 0.000 0.444 110 I N -0.904 119.648 120.570 -0.031 0.000 2.315 110 I HA -0.208 4.042 4.170 0.133 0.000 0.248 110 I C 2.392 178.512 176.117 0.005 0.000 1.117 110 I CA 1.020 62.321 61.300 0.001 0.000 1.404 110 I CB -0.183 37.822 38.000 0.008 0.000 1.071 110 I HN 0.420 nan 8.210 nan 0.000 0.419 111 L N 0.634 121.854 121.223 -0.005 0.000 2.027 111 L HA -0.174 4.246 4.340 0.133 0.000 0.206 111 L C 2.447 179.331 176.870 0.023 0.000 1.074 111 L CA 1.915 56.754 54.840 -0.003 0.000 0.745 111 L CB -0.696 41.356 42.059 -0.011 0.000 0.898 111 L HN 0.121 nan 8.230 nan 0.000 0.433 112 E N 0.112 120.354 120.200 0.070 0.000 2.118 112 E HA -0.200 4.230 4.350 0.133 0.000 0.195 112 E C 1.959 178.566 176.600 0.012 0.000 0.992 112 E CA 1.193 57.659 56.400 0.111 0.000 0.804 112 E CB -0.492 29.388 29.700 0.300 0.000 0.741 112 E HN 0.595 nan 8.360 nan 0.000 0.458 113 N N 0.862 119.570 118.700 0.014 0.000 2.216 113 N HA -0.078 4.742 4.740 0.133 0.000 0.183 113 N C 1.656 177.025 175.510 -0.236 0.000 1.017 113 N CA 0.729 53.682 53.050 -0.162 0.000 0.861 113 N CB -0.140 38.367 38.487 0.033 0.000 0.986 113 N HN 0.186 nan 8.380 nan 0.000 0.428 114 K N 1.019 121.358 120.400 -0.101 0.000 2.057 114 K HA -0.131 4.269 4.320 0.133 0.000 0.207 114 K C 1.960 178.499 176.600 -0.102 0.000 1.049 114 K CA 1.057 57.290 56.287 -0.090 0.000 0.931 114 K CB -0.033 32.440 32.500 -0.046 0.000 0.714 114 K HN 0.183 nan 8.250 nan 0.000 0.440 115 K N 1.068 121.439 120.400 -0.048 0.000 2.025 115 K HA -0.174 4.226 4.320 0.133 0.000 0.207 115 K C 1.267 177.889 176.600 0.036 0.000 1.049 115 K CA 1.972 58.296 56.287 0.062 0.000 0.933 115 K CB 0.064 32.627 32.500 0.106 0.000 0.714 115 K HN -0.011 nan 8.250 nan 0.000 0.438 116 D N 0.147 120.452 120.400 -0.159 0.000 2.183 116 D HA -0.098 4.623 4.640 0.133 0.000 0.203 116 D C 1.927 178.044 176.300 -0.304 0.000 0.969 116 D CA 0.756 54.617 54.000 -0.232 0.000 0.842 116 D CB -0.224 40.320 40.800 -0.427 0.000 0.957 116 D HN 0.182 nan 8.370 nan 0.000 0.484 117 S N 0.307 115.721 115.700 -0.478 0.000 2.353 117 S HA -0.234 4.316 4.470 0.133 0.000 0.222 117 S C 1.835 176.378 174.600 -0.096 0.000 1.035 117 S CA 1.737 59.824 58.200 -0.188 0.000 1.025 117 S CB -0.037 63.087 63.200 -0.125 0.000 0.902 117 S HN 0.187 nan 8.310 nan 0.000 0.440 118 K N -1.235 119.057 120.400 -0.179 0.000 2.057 118 K HA -0.081 4.319 4.320 0.133 0.000 0.206 118 K C 1.613 177.984 176.600 -0.382 0.000 1.050 118 K CA 1.525 57.603 56.287 -0.348 0.000 0.935 118 K CB -0.261 31.902 32.500 -0.563 0.000 0.715 118 K HN 0.575 nan 8.250 nan 0.000 0.439 119 W N 0.501 121.786 121.300 -0.025 0.000 3.107 119 W HA 0.174 4.829 4.660 -0.008 0.000 0.293 119 W C 0.208 176.738 176.519 0.018 0.000 1.239 119 W CA -0.872 56.471 57.345 -0.003 0.000 1.653 119 W CB 0.379 29.834 29.460 -0.008 0.000 1.068 119 W HN 0.018 nan 8.180 nan 0.000 0.615 120 N N 1.225 120.056 118.700 0.217 0.000 2.424 120 N HA 0.022 4.843 4.740 0.133 0.000 0.271 120 N C 0.465 176.074 175.510 0.165 0.000 0.985 120 N CA -0.104 53.061 53.050 0.192 0.000 0.921 120 N CB 1.150 39.755 38.487 0.197 0.000 1.149 120 N HN -0.014 nan 8.380 nan 0.000 0.492 121 D N 1.513 121.998 120.400 0.142 0.000 2.348 121 D HA 0.005 4.725 4.640 0.133 0.000 0.216 121 D C 1.333 177.700 176.300 0.111 0.000 0.970 121 D CA 0.600 54.666 54.000 0.110 0.000 0.889 121 D CB -0.280 40.574 40.800 0.089 0.000 0.912 121 D HN 0.606 nan 8.370 nan 0.000 0.524 122 G N -1.428 107.454 108.800 0.137 0.000 3.042 122 G HA2 -0.019 4.022 3.960 0.133 0.000 0.212 122 G HA3 -0.019 4.022 3.960 0.133 0.000 0.212 122 G C -0.439 174.521 174.900 0.099 0.000 1.166 122 G CA -0.445 44.723 45.100 0.112 0.000 0.767 122 G HN 0.356 nan 8.290 nan 0.000 0.546 123 Y N 0.994 121.309 120.300 0.024 0.000 2.434 123 Y HA 0.550 5.187 4.550 0.145 0.000 0.341 123 Y C -0.607 175.293 175.900 0.001 0.000 0.965 123 Y CA -1.459 56.641 58.100 0.000 0.000 1.205 123 Y CB 1.136 39.603 38.460 0.012 0.000 1.121 123 Y HN -0.063 nan 8.280 nan 0.000 0.507 124 L N 7.422 128.544 121.223 -0.169 0.000 2.270 124 L HA 0.362 4.782 4.340 0.133 0.000 0.286 124 L C -0.609 176.204 176.870 -0.095 0.000 1.059 124 L CA -0.298 54.508 54.840 -0.058 0.000 0.839 124 L CB 0.046 42.069 42.059 -0.060 0.000 1.221 124 L HN 0.683 nan 8.230 nan 0.000 0.431 125 N N 3.964 122.737 118.700 0.121 0.000 2.434 125 N HA 0.045 4.865 4.740 0.133 0.000 0.268 125 N C 0.241 175.768 175.510 0.029 0.000 1.256 125 N CA 0.612 53.756 53.050 0.157 0.000 0.914 125 N CB 0.414 39.010 38.487 0.182 0.000 1.088 125 N HN 0.623 nan 8.380 nan 0.000 0.478 126 R N 2.657 123.159 120.500 0.004 0.000 2.577 126 R HA 0.222 4.642 4.340 0.133 0.000 0.344 126 R C -0.205 175.920 176.300 -0.292 0.000 1.037 126 R CA -0.384 55.665 56.100 -0.085 0.000 1.102 126 R CB 0.013 30.315 30.300 0.003 0.000 1.313 126 R HN 0.604 nan 8.270 nan 0.000 0.561 127 N N -0.322 118.273 118.700 -0.176 0.000 2.948 127 N HA -0.174 4.646 4.740 0.133 0.000 0.239 127 N C -0.593 174.739 175.510 -0.295 0.000 0.954 127 N CA 1.010 53.920 53.050 -0.233 0.000 0.941 127 N CB -1.281 37.035 38.487 -0.284 0.000 1.101 127 N HN 0.085 nan 8.380 nan 0.000 0.579 128 F N 0.114 120.034 119.950 -0.049 0.000 2.444 128 F HA 0.181 4.788 4.527 0.132 0.000 0.331 128 F C 2.022 177.789 175.800 -0.055 0.000 1.167 128 F CA -0.293 57.671 58.000 -0.061 0.000 1.262 128 F CB 0.630 39.590 39.000 -0.067 0.000 1.196 128 F HN -0.265 nan 8.300 nan 0.000 0.583 129 V N 0.432 120.396 119.914 0.084 0.000 2.672 129 V HA -0.014 4.186 4.120 0.133 0.000 0.242 129 V C 0.052 176.058 176.094 -0.147 0.000 1.059 129 V CA 0.654 62.844 62.300 -0.183 0.000 1.081 129 V CB -0.225 31.276 31.823 -0.536 0.000 0.752 129 V HN 0.394 nan 8.190 nan 0.000 0.472 130 F N 2.218 122.283 119.950 0.192 0.000 2.309 130 F HA 0.502 5.111 4.527 0.137 0.000 0.366 130 F C 0.603 176.486 175.800 0.139 0.000 1.104 130 F CA -0.641 57.516 58.000 0.261 0.000 1.179 130 F CB 0.418 39.488 39.000 0.116 0.000 1.437 130 F HN 0.054 nan 8.300 nan 0.000 0.528 131 T N -0.725 113.924 114.554 0.159 0.000 2.930 131 T HA 0.589 5.019 4.350 0.133 0.000 0.290 131 T C -0.073 174.423 174.700 -0.340 0.000 1.052 131 T CA -1.097 60.957 62.100 -0.077 0.000 1.017 131 T CB 2.069 70.923 68.868 -0.024 0.000 1.137 131 T HN 0.317 nan 8.240 nan 0.000 0.511 132 N N -0.105 118.410 118.700 -0.308 0.000 2.431 132 N HA 0.117 4.937 4.740 0.133 0.000 0.289 132 N C 1.173 176.486 175.510 -0.328 0.000 1.277 132 N CA -0.503 52.247 53.050 -0.500 0.000 0.972 132 N CB -0.263 38.024 38.487 -0.333 0.000 1.143 132 N HN 0.881 nan 8.380 nan 0.000 0.578 133 H N -1.606 117.269 119.070 -0.325 0.000 2.545 133 H HA 0.092 4.727 4.556 0.131 0.000 0.282 133 H C 0.102 175.438 175.328 0.013 0.000 1.020 133 H CA 0.945 56.964 56.048 -0.048 0.000 1.243 133 H CB -0.167 29.592 29.762 -0.004 0.000 1.377 133 H HN 0.576 nan 8.280 nan 0.000 0.581 134 K N -0.062 119.982 120.400 -0.593 0.000 2.374 134 K HA 0.190 4.590 4.320 0.133 0.000 0.196 134 K C 1.016 177.203 176.600 -0.688 0.000 1.023 134 K CA 0.346 56.327 56.287 -0.510 0.000 1.103 134 K CB 0.827 33.068 32.500 -0.432 0.000 0.848 134 K HN 0.457 nan 8.250 nan 0.000 0.528 135 G N 1.713 109.910 108.800 -1.005 0.000 2.176 135 G HA2 -0.214 3.826 3.960 0.133 0.000 0.253 135 G HA3 -0.214 3.826 3.960 0.133 0.000 0.253 135 G C -0.245 174.423 174.900 -0.386 0.000 0.979 135 G CA -0.299 44.108 45.100 -1.155 0.000 0.641 135 G HN 0.226 nan 8.290 nan 0.000 0.530 136 N N 2.099 120.631 118.700 -0.280 0.000 2.525 136 N HA 0.440 5.260 4.740 0.133 0.000 0.271 136 N C -1.856 173.550 175.510 -0.173 0.000 1.194 136 N CA -1.242 51.709 53.050 -0.165 0.000 0.964 136 N CB 1.008 39.475 38.487 -0.034 0.000 1.126 136 N HN 0.175 nan 8.380 nan 0.000 0.452 140 T N 0.694 115.109 114.554 -0.231 0.000 2.680 140 T HA -0.213 4.217 4.350 0.133 0.000 0.268 140 T C 1.281 175.975 174.700 -0.011 0.000 1.033 140 T CA 1.752 63.804 62.100 -0.080 0.000 1.152 140 T CB 0.050 68.841 68.868 -0.129 0.000 0.859 140 T HN 0.398 nan 8.240 nan 0.000 0.452 141 E N 0.461 120.602 120.200 -0.099 0.000 2.208 141 E HA 0.043 4.473 4.350 0.133 0.000 0.193 141 E C 2.423 178.982 176.600 -0.070 0.000 0.988 141 E CA 0.484 56.842 56.400 -0.070 0.000 0.828 141 E CB -0.144 29.497 29.700 -0.098 0.000 0.763 141 E HN 0.396 nan 8.360 nan 0.000 0.478 142 R N -0.563 119.894 120.500 -0.071 0.000 2.115 142 R HA -0.078 4.342 4.340 0.133 0.000 0.226 142 R C 2.225 178.492 176.300 -0.055 0.000 1.100 142 R CA 0.725 56.748 56.100 -0.128 0.000 0.980 142 R CB -0.309 29.860 30.300 -0.219 0.000 0.875 142 R HN 0.156 nan 8.270 nan 0.000 0.445 143 F N 2.190 122.096 119.950 -0.073 0.000 2.084 143 F HA -0.171 4.435 4.527 0.133 0.000 0.296 143 F C 1.922 177.677 175.800 -0.075 0.000 1.111 143 F CA 1.474 59.443 58.000 -0.050 0.000 1.224 143 F CB -0.303 38.682 39.000 -0.025 0.000 0.991 143 F HN -0.072 nan 8.300 nan 0.000 0.471 144 N N 0.952 119.631 118.700 -0.034 0.000 2.120 144 N HA -0.216 4.604 4.740 0.133 0.000 0.188 144 N C 1.831 177.231 175.510 -0.183 0.000 1.024 144 N CA 1.561 54.532 53.050 -0.130 0.000 0.852 144 N CB -0.499 37.995 38.487 0.012 0.000 1.003 144 N HN 0.335 nan 8.380 nan 0.000 0.424 145 K N 1.228 121.538 120.400 -0.150 0.000 2.032 145 K HA 0.004 4.404 4.320 0.133 0.000 0.209 145 K C 1.947 178.444 176.600 -0.172 0.000 1.048 145 K CA 1.055 57.258 56.287 -0.141 0.000 0.927 145 K CB -0.301 32.116 32.500 -0.138 0.000 0.712 145 K HN 0.114 nan 8.250 nan 0.000 0.441 146 I N 0.427 120.848 120.570 -0.249 0.000 2.315 146 I HA -0.202 4.048 4.170 0.133 0.000 0.248 146 I C 2.191 178.169 176.117 -0.230 0.000 1.117 146 I CA 0.589 61.734 61.300 -0.258 0.000 1.404 146 I CB -0.179 37.575 38.000 -0.410 0.000 1.071 146 I HN 0.225 nan 8.210 nan 0.000 0.419 147 L N 0.880 121.886 121.223 -0.361 0.000 2.056 147 L HA -0.167 4.253 4.340 0.133 0.000 0.207 147 L C 2.622 179.392 176.870 -0.168 0.000 1.078 147 L CA 1.740 56.383 54.840 -0.329 0.000 0.749 147 L CB -0.464 41.277 42.059 -0.529 0.000 0.901 147 L HN 0.045 nan 8.230 nan 0.000 0.433 148 R N -0.698 119.718 120.500 -0.140 0.000 2.073 148 R HA -0.190 4.230 4.340 0.133 0.000 0.234 148 R C 2.249 178.518 176.300 -0.052 0.000 1.134 148 R CA 1.416 57.469 56.100 -0.077 0.000 0.952 148 R CB -0.400 29.863 30.300 -0.063 0.000 0.850 148 R HN 0.309 nan 8.270 nan 0.000 0.433 149 E N 0.953 121.123 120.200 -0.050 0.000 2.085 149 E HA -0.163 4.267 4.350 0.133 0.000 0.194 149 E C 1.741 178.341 176.600 -0.001 0.000 0.994 149 E CA 1.761 58.151 56.400 -0.016 0.000 0.801 149 E CB -0.219 29.483 29.700 0.003 0.000 0.743 149 E HN 0.330 nan 8.360 nan 0.000 0.453 150 A N 0.908 123.726 122.820 -0.003 0.000 1.858 150 A HA -0.072 4.328 4.320 0.133 0.000 0.216 150 A C 2.502 180.086 177.584 -0.001 0.000 1.190 150 A CA 2.493 54.537 52.037 0.011 0.000 0.617 150 A CB -1.254 17.754 19.000 0.012 0.000 0.827 150 A HN 0.388 nan 8.150 nan 0.000 0.443 151 A N -0.060 122.750 122.820 -0.017 0.000 1.892 151 A HA -0.255 4.145 4.320 0.133 0.000 0.218 151 A C 2.193 179.773 177.584 -0.006 0.000 1.188 151 A CA 2.317 54.348 52.037 -0.011 0.000 0.631 151 A CB -0.575 18.413 19.000 -0.019 0.000 0.822 151 A HN 0.575 nan 8.150 nan 0.000 0.447 152 K N -0.602 119.793 120.400 -0.009 0.000 2.009 152 K HA -0.235 4.165 4.320 0.133 0.000 0.210 152 K C 1.363 177.962 176.600 -0.001 0.000 1.049 152 K CA 1.923 58.207 56.287 -0.006 0.000 0.929 152 K CB -0.453 32.043 32.500 -0.008 0.000 0.714 152 K HN 0.344 nan 8.250 nan 0.000 0.440 153 D N 0.467 120.868 120.400 0.003 0.000 2.228 153 D HA -0.127 4.593 4.640 0.133 0.000 0.203 153 D C 1.552 177.856 176.300 0.006 0.000 0.988 153 D CA 0.721 54.725 54.000 0.006 0.000 0.864 153 D CB 0.114 40.921 40.800 0.012 0.000 0.928 153 D HN 0.050 nan 8.370 nan 0.000 0.469 154 V N -0.812 119.106 119.914 0.007 0.000 3.647 154 V HA 0.200 4.400 4.120 0.133 0.000 0.279 154 V C 1.490 177.588 176.094 0.006 0.000 1.314 154 V CA 0.859 63.164 62.300 0.008 0.000 1.125 154 V CB 0.180 32.010 31.823 0.012 0.000 0.907 154 V HN 0.390 nan 8.190 nan 0.000 0.434 155 G N 0.861 109.663 108.800 0.003 0.000 2.162 155 G HA2 -0.262 3.778 3.960 0.133 0.000 0.260 155 G HA3 -0.262 3.778 3.960 0.133 0.000 0.260 155 G C 0.194 175.094 174.900 0.001 0.000 0.976 155 G CA 0.348 45.450 45.100 0.002 0.000 0.655 155 G HN 0.496 nan 8.290 nan 0.000 0.533 156 I N 0.548 121.119 120.570 0.001 0.000 2.692 156 I HA 0.180 4.430 4.170 0.133 0.000 0.284 156 I C 1.326 177.440 176.117 -0.005 0.000 1.159 156 I CA 0.167 61.467 61.300 -0.000 0.000 1.423 156 I CB 0.850 38.852 38.000 0.003 0.000 1.380 156 I HN 0.026 nan 8.210 nan 0.000 0.580 157 D N 4.309 124.704 120.400 -0.008 0.000 2.380 157 D HA 0.040 4.760 4.640 0.133 0.000 0.212 157 D C 0.441 176.732 176.300 -0.015 0.000 1.021 157 D CA 0.436 54.429 54.000 -0.012 0.000 0.884 157 D CB 0.473 41.266 40.800 -0.013 0.000 1.001 157 D HN 0.337 nan 8.370 nan 0.000 0.506 158 K N 1.362 121.751 120.400 -0.017 0.000 2.336 158 K HA 0.060 4.460 4.320 0.133 0.000 0.262 158 K C 0.439 177.032 176.600 -0.012 0.000 0.992 158 K CA -0.120 56.155 56.287 -0.020 0.000 0.927 158 K CB 0.718 33.201 32.500 -0.027 0.000 0.956 158 K HN 0.047 nan 8.250 nan 0.000 0.495 159 E N 1.190 121.385 120.200 -0.009 0.000 2.383 159 E HA 0.152 4.582 4.350 0.133 0.000 0.264 159 E C -0.388 176.216 176.600 0.007 0.000 1.050 159 E CA -0.141 56.258 56.400 -0.002 0.000 0.896 159 E CB 1.281 30.982 29.700 0.001 0.000 0.982 159 E HN 0.190 nan 8.360 nan 0.000 0.424 160 V N 1.362 121.279 119.914 0.005 0.000 2.962 160 V HA 0.600 4.800 4.120 0.133 0.000 0.313 160 V C -0.127 175.975 176.094 0.014 0.000 1.099 160 V CA -0.527 61.778 62.300 0.009 0.000 0.971 160 V CB 2.121 33.938 31.823 -0.009 0.000 1.028 160 V HN 0.924 nan 8.190 nan 0.000 0.430 161 S N 0.475 116.194 115.700 0.032 0.000 2.656 161 S HA 0.251 4.801 4.470 0.133 0.000 0.265 161 S C 0.834 175.476 174.600 0.070 0.000 1.132 161 S CA 0.117 58.348 58.200 0.052 0.000 0.819 161 S CB 0.960 64.234 63.200 0.122 0.000 1.119 161 S HN 1.437 nan 8.310 nan 0.000 0.476 162 S N 0.314 116.076 115.700 0.105 0.000 2.402 162 S HA -0.233 4.317 4.470 0.133 0.000 0.233 162 S C 1.548 176.086 174.600 -0.103 0.000 1.030 162 S CA 1.600 59.849 58.200 0.081 0.000 1.003 162 S CB -1.306 61.886 63.200 -0.012 0.000 0.813 162 S HN 0.760 nan 8.310 nan 0.000 0.477 163 H N 0.996 120.024 119.070 -0.070 0.000 2.352 163 H HA 0.049 4.685 4.556 0.134 0.000 0.299 163 H C 2.230 177.264 175.328 -0.491 0.000 1.097 163 H CA 1.576 57.459 56.048 -0.275 0.000 1.311 163 H CB -0.449 29.151 29.762 -0.271 0.000 1.377 163 H HN 0.425 nan 8.280 nan 0.000 0.504 164 I N 0.962 121.455 120.570 -0.128 0.000 2.454 164 I HA -0.227 4.023 4.170 0.133 0.000 0.254 164 I C 2.012 178.152 176.117 0.038 0.000 1.156 164 I CA 0.654 61.920 61.300 -0.056 0.000 1.433 164 I CB 0.001 38.031 38.000 0.050 0.000 1.082 164 I HN 0.119 nan 8.210 nan 0.000 0.432 165 L N 0.100 121.342 121.223 0.033 0.000 2.072 165 L HA -0.189 4.232 4.340 0.133 0.000 0.205 165 L C 2.723 179.645 176.870 0.086 0.000 1.079 165 L CA 1.091 55.978 54.840 0.077 0.000 0.752 165 L CB -0.699 41.414 42.059 0.089 0.000 0.906 165 L HN 0.231 nan 8.230 nan 0.000 0.436 166 R N -0.088 120.436 120.500 0.040 0.000 2.073 166 R HA -0.179 4.241 4.340 0.133 0.000 0.234 166 R C 2.259 178.695 176.300 0.227 0.000 1.134 166 R CA 1.750 57.910 56.100 0.101 0.000 0.952 166 R CB -0.408 29.938 30.300 0.076 0.000 0.850 166 R HN 0.477 nan 8.270 nan 0.000 0.433 167 H N -0.641 118.512 119.070 0.138 0.000 2.390 167 H HA -0.082 4.554 4.556 0.134 0.000 0.298 167 H C 2.282 177.661 175.328 0.085 0.000 1.106 167 H CA 1.254 57.380 56.048 0.129 0.000 1.297 167 H CB 0.126 30.001 29.762 0.189 0.000 1.375 167 H HN 0.257 nan 8.280 nan 0.000 0.509 168 S N -0.384 115.465 115.700 0.248 0.000 2.382 168 S HA -0.188 4.362 4.470 0.133 0.000 0.228 168 S C 1.883 176.529 174.600 0.077 0.000 1.027 168 S CA 1.201 59.492 58.200 0.153 0.000 0.991 168 S CB -0.214 63.090 63.200 0.173 0.000 0.823 168 S HN 0.508 nan 8.310 nan 0.000 0.469 169 H N 1.276 120.360 119.070 0.023 0.000 2.389 169 H HA 0.131 4.768 4.556 0.134 0.000 0.299 169 H C 1.770 177.084 175.328 -0.023 0.000 1.081 169 H CA 1.400 57.442 56.048 -0.010 0.000 1.345 169 H CB -0.294 29.458 29.762 -0.017 0.000 1.393 169 H HN 0.349 nan 8.280 nan 0.000 0.520 170 I N -0.868 119.680 120.570 -0.037 0.000 2.315 170 I HA -0.242 4.008 4.170 0.133 0.000 0.248 170 I C 2.633 178.651 176.117 -0.166 0.000 1.117 170 I CA 1.331 62.575 61.300 -0.094 0.000 1.404 170 I CB -0.364 37.639 38.000 0.006 0.000 1.071 170 I HN 0.290 nan 8.210 nan 0.000 0.419 171 S N 1.178 116.732 115.700 -0.243 0.000 2.368 171 S HA -0.183 4.367 4.470 0.133 0.000 0.224 171 S C 2.064 176.503 174.600 -0.268 0.000 1.029 171 S CA 1.217 59.170 58.200 -0.411 0.000 0.988 171 S CB -0.324 62.321 63.200 -0.926 0.000 0.838 171 S HN 0.354 nan 8.310 nan 0.000 0.462 172 L N 1.649 122.742 121.223 -0.217 0.000 2.017 172 L HA 0.064 4.484 4.340 0.133 0.000 0.208 172 L C 2.157 178.916 176.870 -0.186 0.000 1.073 172 L CA 1.791 56.530 54.840 -0.169 0.000 0.745 172 L CB -0.686 41.295 42.059 -0.129 0.000 0.894 172 L HN 0.406 nan 8.230 nan 0.000 0.432 173 L N -1.122 119.940 121.223 -0.268 0.000 2.131 173 L HA -0.175 4.245 4.340 0.133 0.000 0.210 173 L C 2.443 179.261 176.870 -0.087 0.000 1.092 173 L CA 1.141 55.862 54.840 -0.199 0.000 0.759 173 L CB -0.627 41.286 42.059 -0.243 0.000 0.903 173 L HN 0.265 nan 8.230 nan 0.000 0.435 174 S N -0.597 115.054 115.700 -0.081 0.000 2.345 174 S HA -0.205 4.345 4.470 0.133 0.000 0.219 174 S C 1.894 176.439 174.600 -0.092 0.000 1.031 174 S CA 1.040 59.210 58.200 -0.050 0.000 0.984 174 S CB -0.183 62.952 63.200 -0.109 0.000 0.874 174 S HN 0.428 nan 8.310 nan 0.000 0.451 175 Q N 0.630 120.364 119.800 -0.109 0.000 2.297 175 Q HA -0.091 4.329 4.340 0.133 0.000 0.208 175 Q C 1.396 177.359 176.000 -0.061 0.000 0.981 175 Q CA 0.960 56.711 55.803 -0.087 0.000 0.876 175 Q CB -0.097 28.595 28.738 -0.076 0.000 0.921 175 Q HN 0.587 nan 8.270 nan 0.000 0.446 176 Q N -1.198 118.568 119.800 -0.057 0.000 2.246 176 Q HA 0.163 4.583 4.340 0.133 0.000 0.202 176 Q C 0.451 176.436 176.000 -0.025 0.000 0.883 176 Q CA 0.277 56.057 55.803 -0.038 0.000 0.952 176 Q CB 0.971 29.685 28.738 -0.040 0.000 1.078 176 Q HN 0.452 nan 8.270 nan 0.000 0.493 177 G N 0.819 109.606 108.800 -0.022 0.000 2.160 177 G HA2 -0.258 3.782 3.960 0.133 0.000 0.251 177 G HA3 -0.258 3.782 3.960 0.133 0.000 0.251 177 G C 0.206 175.120 174.900 0.023 0.000 1.008 177 G CA 0.103 45.203 45.100 -0.001 0.000 0.724 177 G HN 0.245 nan 8.290 nan 0.000 0.514 178 V N 1.150 121.079 119.914 0.026 0.000 2.775 178 V HA 0.551 4.751 4.120 0.133 0.000 0.299 178 V C 1.298 177.442 176.094 0.082 0.000 1.062 178 V CA 0.077 62.394 62.300 0.028 0.000 1.063 178 V CB 1.488 33.306 31.823 -0.008 0.000 0.994 178 V HN 0.953 nan 8.190 nan 0.000 0.483 179 S N 3.915 119.633 115.700 0.030 0.000 2.603 179 S HA 0.268 4.818 4.470 0.133 0.000 0.268 179 S C 0.849 175.346 174.600 -0.171 0.000 1.317 179 S CA -0.543 57.657 58.200 -0.001 0.000 1.012 179 S CB 1.074 64.258 63.200 -0.026 0.000 0.926 179 S HN 0.617 nan 8.310 nan 0.000 0.539 180 L N 1.709 122.638 121.223 -0.490 0.000 2.043 180 L HA -0.134 4.286 4.340 0.133 0.000 0.212 180 L C 2.496 179.156 176.870 -0.350 0.000 1.075 180 L CA 2.411 56.805 54.840 -0.744 0.000 0.752 180 L CB -1.103 40.355 42.059 -1.002 0.000 0.891 180 L HN 1.012 nan 8.230 nan 0.000 0.432 181 K N -0.582 119.686 120.400 -0.220 0.000 2.057 181 K HA -0.135 4.265 4.320 0.133 0.000 0.207 181 K C 1.931 178.469 176.600 -0.105 0.000 1.049 181 K CA 1.586 57.796 56.287 -0.128 0.000 0.931 181 K CB -0.385 32.078 32.500 -0.061 0.000 0.714 181 K HN 0.373 nan 8.250 nan 0.000 0.440 182 A N 1.250 124.018 122.820 -0.088 0.000 1.969 182 A HA 0.066 4.467 4.320 0.133 0.000 0.218 182 A C 1.285 178.827 177.584 -0.070 0.000 1.169 182 A CA 0.609 52.611 52.037 -0.057 0.000 0.635 182 A CB -0.486 18.491 19.000 -0.038 0.000 0.810 182 A HN 0.327 nan 8.150 nan 0.000 0.445 186 R N 1.051 121.543 120.500 -0.013 0.000 2.075 186 R HA 0.141 4.561 4.340 0.133 0.000 0.226 186 R C 1.560 177.870 176.300 0.017 0.000 1.114 186 R CA 1.113 57.217 56.100 0.007 0.000 0.972 186 R CB 0.181 30.502 30.300 0.035 0.000 0.869 186 R HN -0.031 nan 8.270 nan 0.000 0.437 187 V N 0.154 120.076 119.914 0.014 0.000 3.660 187 V HA 0.301 4.501 4.120 0.133 0.000 0.276 187 V C 0.105 176.217 176.094 0.030 0.000 1.317 187 V CA 0.851 63.175 62.300 0.040 0.000 1.097 187 V CB 0.473 32.333 31.823 0.062 0.000 0.863 187 V HN 0.706 nan 8.190 nan 0.000 0.438 188 G N -0.238 108.571 108.800 0.015 0.000 2.692 188 G HA2 -0.187 3.853 3.960 0.133 0.000 0.686 188 G HA3 -0.187 3.853 3.960 0.133 0.000 0.686 188 G C -0.340 174.582 174.900 0.036 0.000 1.243 188 G CA -0.107 45.036 45.100 0.073 0.000 0.782 188 G HN 0.431 nan 8.290 nan 0.000 0.625 189 H N 0.179 119.260 119.070 0.019 0.000 2.536 189 H HA 0.375 5.011 4.556 0.133 0.000 0.276 189 H C 1.795 177.150 175.328 0.045 0.000 1.019 189 H CA 0.806 56.861 56.048 0.012 0.000 1.159 189 H CB 0.215 29.956 29.762 -0.034 0.000 1.373 189 H HN 0.743 nan 8.280 nan 0.000 0.584 190 S N -0.051 115.742 115.700 0.155 0.000 2.525 190 S HA 0.245 4.795 4.470 0.133 0.000 0.278 190 S C 0.202 174.909 174.600 0.177 0.000 1.234 190 S CA -0.648 57.648 58.200 0.159 0.000 1.058 190 S CB 1.475 64.752 63.200 0.130 0.000 0.983 190 S HN 0.335 nan 8.310 nan 0.000 0.495 191 D N 1.049 121.585 120.400 0.227 0.000 2.947 191 D HA -0.197 4.523 4.640 0.133 0.000 0.224 191 D C 0.860 177.227 176.300 0.110 0.000 1.132 191 D CA 1.221 55.313 54.000 0.155 0.000 0.801 191 D CB -1.772 39.102 40.800 0.124 0.000 1.097 191 D HN 0.945 nan 8.370 nan 0.000 0.431 192 H N 0.247 119.333 119.070 0.026 0.000 2.426 192 H HA -0.161 4.475 4.556 0.133 0.000 0.298 192 H C 2.033 177.359 175.328 -0.003 0.000 1.107 192 H CA 1.664 57.711 56.048 -0.002 0.000 1.298 192 H CB -0.492 29.271 29.762 0.002 0.000 1.377 192 H HN 0.477 nan 8.280 nan 0.000 0.519 193 R N 0.974 121.103 120.500 -0.617 0.000 2.096 193 R HA -0.139 4.281 4.340 0.133 0.000 0.240 193 R C 1.916 178.118 176.300 -0.162 0.000 1.139 193 R CA 2.187 58.059 56.100 -0.381 0.000 0.952 193 R CB -0.374 29.721 30.300 -0.342 0.000 0.854 193 R HN 0.364 nan 8.270 nan 0.000 0.436 194 T N 0.311 114.793 114.554 -0.120 0.000 2.708 194 T HA -0.103 4.327 4.350 0.133 0.000 0.266 194 T C 1.744 176.384 174.700 -0.099 0.000 1.037 194 T CA 2.010 64.044 62.100 -0.111 0.000 1.146 194 T CB -0.405 68.410 68.868 -0.088 0.000 0.865 194 T HN 0.440 nan 8.240 nan 0.000 0.435 195 T N 2.587 117.113 114.554 -0.046 0.000 2.665 195 T HA -0.112 4.318 4.350 0.133 0.000 0.268 195 T C 1.843 176.553 174.700 0.015 0.000 1.035 195 T CA 1.133 63.225 62.100 -0.014 0.000 1.151 195 T CB -0.493 68.373 68.868 -0.004 0.000 0.862 195 T HN 0.122 nan 8.240 nan 0.000 0.438 196 L N 0.976 122.202 121.223 0.004 0.000 2.109 196 L HA 0.139 4.559 4.340 0.133 0.000 0.207 196 L C 2.546 179.468 176.870 0.086 0.000 1.086 196 L CA 1.664 56.535 54.840 0.050 0.000 0.760 196 L CB -1.154 40.915 42.059 0.017 0.000 0.910 196 L HN 0.188 nan 8.230 nan 0.000 0.437 197 S N -0.772 114.941 115.700 0.022 0.000 2.382 197 S HA -0.126 4.424 4.470 0.133 0.000 0.228 197 S C 1.999 176.640 174.600 0.067 0.000 1.027 197 S CA 1.577 59.792 58.200 0.026 0.000 0.991 197 S CB -0.337 62.846 63.200 -0.028 0.000 0.823 197 S HN 0.500 nan 8.310 nan 0.000 0.469 198 I N -0.172 120.427 120.570 0.049 0.000 2.193 198 I HA -0.075 4.175 4.170 0.133 0.000 0.240 198 I C 2.173 178.350 176.117 0.100 0.000 1.084 198 I CA 1.312 62.662 61.300 0.083 0.000 1.365 198 I CB -0.571 37.428 38.000 -0.001 0.000 1.064 198 I HN 0.337 nan 8.210 nan 0.000 0.410 199 Y N 1.725 122.009 120.300 -0.026 0.000 2.102 199 Y HA -0.378 4.252 4.550 0.133 0.000 0.280 199 Y C 2.774 178.670 175.900 -0.007 0.000 1.178 199 Y CA 2.105 60.185 58.100 -0.033 0.000 1.146 199 Y CB -0.374 38.063 38.460 -0.039 0.000 0.968 199 Y HN 0.080 nan 8.280 nan 0.000 0.504 200 S N -1.284 114.465 115.700 0.081 0.000 2.368 200 S HA -0.261 4.289 4.470 0.133 0.000 0.225 200 S C 1.780 176.359 174.600 -0.035 0.000 1.030 200 S CA 1.458 59.659 58.200 0.003 0.000 0.999 200 S CB -0.661 62.587 63.200 0.079 0.000 0.844 200 S HN 0.766 nan 8.310 nan 0.000 0.459 201 H N 1.212 120.260 119.070 -0.035 0.000 2.321 201 H HA 0.009 4.645 4.556 0.133 0.000 0.300 201 H C 1.853 177.160 175.328 -0.035 0.000 1.087 201 H CA 1.803 57.847 56.048 -0.007 0.000 1.319 201 H CB -0.440 29.360 29.762 0.064 0.000 1.379 201 H HN 0.134 nan 8.280 nan 0.000 0.501 202 V N 0.423 120.260 119.914 -0.129 0.000 2.307 202 V HA -0.264 3.936 4.120 0.133 0.000 0.245 202 V C 2.719 178.643 176.094 -0.283 0.000 1.045 202 V CA 2.279 64.452 62.300 -0.212 0.000 1.024 202 V CB -1.010 30.707 31.823 -0.176 0.000 0.651 202 V HN 0.828 nan 8.190 nan 0.000 0.449 203 T N -1.639 112.691 114.554 -0.375 0.000 2.962 203 T HA -0.231 4.199 4.350 0.133 0.000 0.270 203 T C 1.684 176.241 174.700 -0.239 0.000 1.088 203 T CA 1.674 63.553 62.100 -0.368 0.000 1.127 203 T CB -0.306 68.218 68.868 -0.573 0.000 0.883 203 T HN 0.654 nan 8.240 nan 0.000 0.493 204 E N 0.452 120.518 120.200 -0.223 0.000 2.152 204 E HA -0.080 4.350 4.350 0.133 0.000 0.192 204 E C 0.734 177.230 176.600 -0.172 0.000 0.983 204 E CA 0.311 56.611 56.400 -0.167 0.000 0.818 204 E CB 0.108 29.724 29.700 -0.139 0.000 0.758 204 E HN 0.440 nan 8.360 nan 0.000 0.467 208 K N 0.618 120.982 120.400 -0.061 0.000 2.283 208 K HA -0.006 4.394 4.320 0.133 0.000 0.202 208 K C 0.459 177.036 176.600 -0.039 0.000 1.048 208 K CA 0.732 56.990 56.287 -0.047 0.000 0.948 208 K CB 0.196 32.666 32.500 -0.050 0.000 0.742 208 K HN 0.149 nan 8.250 nan 0.000 0.458 213 K N 1.070 121.462 120.400 -0.014 0.000 2.057 213 K HA 0.119 4.519 4.320 0.133 0.000 0.206 213 K C 1.506 178.100 176.600 -0.010 0.000 1.050 213 K CA 0.970 57.249 56.287 -0.013 0.000 0.935 213 K CB -0.056 32.434 32.500 -0.016 0.000 0.715 213 K HN 0.163 nan 8.250 nan 0.000 0.439 214 L N 1.288 122.505 121.223 -0.011 0.000 2.191 214 L HA -0.138 4.283 4.340 0.133 0.000 0.212 214 L C 2.363 179.229 176.870 -0.007 0.000 1.103 214 L CA 0.702 55.537 54.840 -0.009 0.000 0.769 214 L CB -0.315 41.739 42.059 -0.009 0.000 0.908 214 L HN 0.142 nan 8.230 nan 0.000 0.438 215 E N 0.196 120.392 120.200 -0.007 0.000 2.160 215 E HA -0.209 4.222 4.350 0.133 0.000 0.195 215 E C 2.090 178.687 176.600 -0.005 0.000 0.991 215 E CA 1.012 57.409 56.400 -0.006 0.000 0.810 215 E CB -0.001 29.695 29.700 -0.006 0.000 0.742 215 E HN 0.432 nan 8.360 nan 0.000 0.466 216 Q N -0.487 119.310 119.800 -0.005 0.000 2.472 216 Q HA 0.042 4.462 4.340 0.133 0.000 0.208 216 Q C 0.109 176.107 176.000 -0.004 0.000 0.958 216 Q CA 0.126 55.926 55.803 -0.004 0.000 0.932 216 Q CB 0.146 28.881 28.738 -0.005 0.000 1.007 216 Q HN 0.025 nan 8.270 nan 0.000 0.508 217 V N 1.908 121.820 119.914 -0.004 0.000 2.348 217 V HA 0.309 4.509 4.120 0.133 0.000 0.270 217 V C 0.017 176.109 176.094 -0.003 0.000 1.037 217 V CA -0.557 61.740 62.300 -0.004 0.000 0.872 217 V CB 1.057 32.878 31.823 -0.004 0.000 1.002 217 V HN -0.010 nan 8.190 nan 0.000 0.464 218 K N 4.578 124.976 120.400 -0.002 0.000 2.443 218 K HA 0.615 5.015 4.320 0.133 0.000 0.252 218 K C -0.385 176.214 176.600 -0.002 0.000 0.933 218 K CA -0.729 55.557 56.287 -0.002 0.000 0.792 218 K CB 1.902 34.401 32.500 -0.002 0.000 1.185 218 K HN 0.565 nan 8.250 nan 0.000 0.425 219 L N 2.288 123.510 121.223 -0.002 0.000 2.858 219 L HA 0.402 4.822 4.340 0.133 0.000 0.251 219 L C 0.640 177.510 176.870 -0.001 0.000 1.149 219 L CA -0.336 54.503 54.840 -0.001 0.000 0.955 219 L CB 1.325 43.383 42.059 -0.001 0.000 1.289 219 L HN 0.775 nan 8.230 nan 0.000 0.542 220 G N 0.000 108.799 108.800 -0.001 0.000 5.446 220 G HA2 0.000 4.040 3.960 0.133 0.000 0.244 220 G HA3 0.000 4.040 3.960 0.133 0.000 0.244 220 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 220 G HN 0.000 nan 8.290 nan 0.000 0.925