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 2fbx_1_A DATA FIRST_RESID 37 DATA SEQUENCE HSVFEDDLPF LEFTGSIVYS YDASDCSFLS EDISMSLSDG DVVGFDMEWP DATA SEQUENCE PLYNRGKLGK VALIQLCVSE SKCYLFHVSS MSVFPQGLKM LLENKAVKKA DATA SEQUENCE GVGIEGDQWK LLRDFDIKLK NFVELTDVAN KKLKCTETWS LNSLVKHLLG DATA SEQUENCE KQLLKDKSIR CSNWSKFPLT EDQKLYAATD AYAGFIIYRN LEILD 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 37 H HA 0.000 nan 4.556 nan 0.000 0.296 37 H C 0.000 175.353 175.328 0.042 0.000 0.993 37 H CA 0.000 56.069 56.048 0.035 0.000 1.023 37 H CB 0.000 29.782 29.762 0.034 0.000 1.292 38 S N 0.169 115.995 115.700 0.211 0.000 2.617 38 S HA 0.171 4.642 4.470 0.002 0.000 0.259 38 S C 1.054 175.795 174.600 0.236 0.000 1.301 38 S CA -0.140 58.161 58.200 0.169 0.000 0.984 38 S CB 0.915 64.217 63.200 0.170 0.000 0.954 38 S HN 0.579 nan 8.310 nan 0.000 0.572 39 V N 0.485 120.501 119.914 0.169 0.000 2.515 39 V HA -0.088 4.033 4.120 0.002 0.000 0.250 39 V C 1.895 178.087 176.094 0.162 0.000 1.058 39 V CA 1.905 64.294 62.300 0.148 0.000 1.064 39 V CB -1.275 30.611 31.823 0.105 0.000 0.675 39 V HN 0.864 nan 8.190 nan 0.000 0.461 40 F N 1.004 120.991 119.950 0.061 0.000 2.408 40 F HA -0.149 4.379 4.527 0.002 0.000 0.300 40 F C 2.093 177.916 175.800 0.038 0.000 1.090 40 F CA 1.561 59.589 58.000 0.047 0.000 1.427 40 F CB 0.150 39.176 39.000 0.044 0.000 1.070 40 F HN 0.188 nan 8.300 nan 0.000 0.549 41 E N -0.163 120.092 120.200 0.092 0.000 2.474 41 E HA -0.009 4.343 4.350 0.002 0.000 0.195 41 E C 0.076 176.573 176.600 -0.172 0.000 1.039 41 E CA -0.141 56.235 56.400 -0.041 0.000 0.881 41 E CB -0.017 29.710 29.700 0.044 0.000 0.970 41 E HN 0.289 nan 8.360 nan 0.000 0.486 42 D N 1.607 121.964 120.400 -0.072 0.000 2.390 42 D HA -0.040 4.601 4.640 0.002 0.000 0.236 42 D C -0.267 175.937 176.300 -0.161 0.000 1.189 42 D CA 0.543 54.495 54.000 -0.081 0.000 0.887 42 D CB 0.418 41.220 40.800 0.005 0.000 1.198 42 D HN -0.042 nan 8.370 nan 0.000 0.444 43 D N 1.170 121.478 120.400 -0.153 0.000 2.325 43 D HA 0.176 4.817 4.640 0.002 0.000 0.251 43 D C 0.366 176.536 176.300 -0.216 0.000 1.196 43 D CA -0.147 53.739 54.000 -0.190 0.000 0.866 43 D CB 0.756 41.456 40.800 -0.168 0.000 1.101 43 D HN 0.157 nan 8.370 nan 0.000 0.476 44 L N 3.454 124.520 121.223 -0.260 0.000 2.439 44 L HA 0.341 4.682 4.340 0.002 0.000 0.259 44 L C -1.979 174.662 176.870 -0.383 0.000 1.129 44 L CA -1.801 52.888 54.840 -0.251 0.000 0.803 44 L CB 0.354 42.293 42.059 -0.200 0.000 1.161 44 L HN 0.084 nan 8.230 nan 0.000 0.462 45 P HA 0.058 nan 4.420 nan 0.000 0.269 45 P C -1.030 176.093 177.300 -0.295 0.000 1.215 45 P CA -0.003 62.934 63.100 -0.273 0.000 0.780 45 P CB 0.291 31.925 31.700 -0.110 0.000 0.898 46 F N 1.153 121.088 119.950 -0.025 0.000 2.456 46 F HA 0.170 4.698 4.527 0.002 0.000 0.358 46 F C 1.189 176.977 175.800 -0.020 0.000 1.095 46 F CA -0.461 57.518 58.000 -0.035 0.000 1.216 46 F CB 0.388 39.356 39.000 -0.053 0.000 1.125 46 F HN 0.100 nan 8.300 nan 0.000 0.549 47 L N 4.547 125.886 121.223 0.194 0.000 2.418 47 L HA 0.206 4.548 4.340 0.002 0.000 0.274 47 L C -0.635 176.314 176.870 0.132 0.000 1.135 47 L CA 0.296 55.228 54.840 0.154 0.000 0.870 47 L CB 0.227 42.374 42.059 0.147 0.000 1.154 47 L HN 0.730 nan 8.230 nan 0.000 0.462 48 E N 5.540 125.810 120.200 0.115 0.000 2.265 48 E HA 0.159 4.511 4.350 0.002 0.000 0.262 48 E C -1.233 175.374 176.600 0.011 0.000 0.889 48 E CA -0.571 55.859 56.400 0.050 0.000 0.789 48 E CB 2.079 31.788 29.700 0.016 0.000 1.221 48 E HN 0.488 nan 8.360 nan 0.000 0.414 49 F N 3.007 122.829 119.950 -0.214 0.000 2.538 49 F HA 0.020 4.548 4.527 0.002 0.000 0.371 49 F C 1.178 176.793 175.800 -0.308 0.000 1.087 49 F CA 0.617 58.331 58.000 -0.477 0.000 1.250 49 F CB 0.782 39.486 39.000 -0.494 0.000 1.110 49 F HN 0.401 nan 8.300 nan 0.000 0.570 50 T N 1.941 115.932 114.554 -0.940 0.000 3.084 50 T HA 0.372 4.723 4.350 0.002 0.000 0.270 50 T C 0.791 174.935 174.700 -0.928 0.000 1.008 50 T CA 0.039 61.707 62.100 -0.720 0.000 0.900 50 T CB -0.127 68.514 68.868 -0.378 0.000 1.084 50 T HN 0.660 nan 8.240 nan 0.000 0.538 51 G N 1.255 108.957 108.800 -1.831 0.000 2.531 51 G HA2 0.441 4.402 3.960 0.002 0.000 0.253 51 G HA3 0.441 4.402 3.960 0.002 0.000 0.253 51 G C -0.401 174.112 174.900 -0.646 0.000 1.439 51 G CA -0.600 43.832 45.100 -1.113 0.000 1.056 51 G HN 0.354 nan 8.290 nan 0.000 0.555 52 S N -0.723 114.859 115.700 -0.197 0.000 2.481 52 S HA 0.353 4.824 4.470 0.002 0.000 0.276 52 S C 0.002 174.641 174.600 0.064 0.000 1.247 52 S CA -0.534 57.624 58.200 -0.070 0.000 1.053 52 S CB -0.330 62.822 63.200 -0.080 0.000 0.925 52 S HN 0.274 nan 8.310 nan 0.000 0.491 53 I N 6.018 126.601 120.570 0.021 0.000 2.330 53 I HA 0.263 4.434 4.170 0.002 0.000 0.286 53 I C -0.632 175.444 176.117 -0.069 0.000 1.025 53 I CA -0.765 60.543 61.300 0.013 0.000 1.197 53 I CB 1.575 39.603 38.000 0.047 0.000 1.358 53 I HN 0.318 nan 8.210 nan 0.000 0.467 54 V N 7.233 127.030 119.914 -0.194 0.000 2.368 54 V HA 0.093 4.214 4.120 0.002 0.000 0.266 54 V C -0.429 175.683 176.094 0.029 0.000 1.045 54 V CA -0.504 61.705 62.300 -0.152 0.000 0.899 54 V CB 0.459 32.035 31.823 -0.413 0.000 1.006 54 V HN 0.417 nan 8.190 nan 0.000 0.470 55 Y N 4.643 124.924 120.300 -0.032 0.000 2.341 55 Y HA 0.589 5.140 4.550 0.002 0.000 0.340 55 Y C 0.284 176.215 175.900 0.050 0.000 0.997 55 Y CA -0.455 57.669 58.100 0.041 0.000 1.149 55 Y CB 1.504 40.013 38.460 0.080 0.000 1.171 55 Y HN 0.588 nan 8.280 nan 0.000 0.494 56 S N 6.035 121.679 115.700 -0.094 0.000 2.521 56 S HA 0.497 4.968 4.470 0.002 0.000 0.295 56 S C -0.944 173.517 174.600 -0.232 0.000 1.098 56 S CA -0.468 57.594 58.200 -0.230 0.000 0.999 56 S CB 0.319 63.610 63.200 0.151 0.000 1.034 56 S HN 0.661 nan 8.310 nan 0.000 0.483 57 Y N 0.875 121.089 120.300 -0.143 0.000 2.779 57 Y HA 0.587 5.139 4.550 0.002 0.000 0.251 57 Y C -0.740 175.090 175.900 -0.116 0.000 1.145 57 Y CA -1.134 56.910 58.100 -0.093 0.000 1.201 57 Y CB -0.122 38.314 38.460 -0.040 0.000 1.281 57 Y HN 0.335 nan 8.280 nan 0.000 0.563 58 D N 0.908 121.262 120.400 -0.076 0.000 2.505 58 D HA 0.559 5.200 4.640 0.002 0.000 0.249 58 D C 0.875 177.118 176.300 -0.095 0.000 1.082 58 D CA 0.054 54.025 54.000 -0.047 0.000 0.839 58 D CB 2.403 43.170 40.800 -0.055 0.000 1.317 58 D HN 0.233 nan 8.370 nan 0.000 0.497 59 A N 2.163 124.925 122.820 -0.096 0.000 1.859 59 A HA -0.232 4.089 4.320 0.002 0.000 0.218 59 A C 2.127 179.629 177.584 -0.137 0.000 1.209 59 A CA 2.353 54.305 52.037 -0.142 0.000 0.639 59 A CB -0.594 18.340 19.000 -0.109 0.000 0.835 59 A HN 0.494 nan 8.150 nan 0.000 0.450 60 S N -0.651 115.011 115.700 -0.063 0.000 2.382 60 S HA -0.206 4.266 4.470 0.002 0.000 0.228 60 S C 1.855 176.507 174.600 0.085 0.000 1.027 60 S CA 1.799 59.992 58.200 -0.011 0.000 0.991 60 S CB -0.549 62.710 63.200 0.097 0.000 0.823 60 S HN 0.655 nan 8.310 nan 0.000 0.469 61 D N 0.580 121.011 120.400 0.051 0.000 2.092 61 D HA -0.141 4.501 4.640 0.002 0.000 0.193 61 D C 2.278 178.582 176.300 0.007 0.000 0.994 61 D CA 1.624 55.661 54.000 0.060 0.000 0.828 61 D CB -0.978 39.798 40.800 -0.040 0.000 0.963 61 D HN 0.450 nan 8.370 nan 0.000 0.450 62 C N -0.173 119.048 119.300 -0.132 0.000 2.413 62 C HA -0.080 4.381 4.460 0.002 0.000 0.277 62 C C 2.897 177.642 174.990 -0.408 0.000 1.265 62 C CA 1.599 60.411 59.018 -0.344 0.000 1.752 62 C CB -1.416 26.026 27.740 -0.497 0.000 1.998 62 C HN 0.340 nan 8.230 nan 0.000 0.489 63 S N 0.025 115.535 115.700 -0.318 0.000 2.368 63 S HA -0.052 4.419 4.470 0.002 0.000 0.224 63 S C 1.383 175.792 174.600 -0.319 0.000 1.029 63 S CA 1.534 59.520 58.200 -0.356 0.000 0.988 63 S CB -0.481 62.480 63.200 -0.399 0.000 0.838 63 S HN 0.668 nan 8.310 nan 0.000 0.462 64 F N 1.050 120.929 119.950 -0.118 0.000 2.259 64 F HA 0.048 4.576 4.527 0.002 0.000 0.298 64 F C 1.893 177.659 175.800 -0.057 0.000 1.088 64 F CA 0.337 58.294 58.000 -0.070 0.000 1.358 64 F CB -0.482 38.490 39.000 -0.045 0.000 1.040 64 F HN 0.140 nan 8.300 nan 0.000 0.505 65 L N -0.528 120.756 121.223 0.102 0.000 2.017 65 L HA -0.185 4.156 4.340 0.002 0.000 0.208 65 L C 2.508 179.342 176.870 -0.059 0.000 1.073 65 L CA 1.569 56.470 54.840 0.102 0.000 0.745 65 L CB -1.446 40.745 42.059 0.219 0.000 0.894 65 L HN -0.024 nan 8.230 nan 0.000 0.432 66 S N -0.638 114.951 115.700 -0.184 0.000 2.387 66 S HA -0.211 4.260 4.470 0.002 0.000 0.230 66 S C 1.754 176.288 174.600 -0.111 0.000 1.035 66 S CA 1.320 59.402 58.200 -0.197 0.000 1.014 66 S CB -0.242 62.804 63.200 -0.257 0.000 0.836 66 S HN 0.532 nan 8.310 nan 0.000 0.466 67 E N 0.647 120.804 120.200 -0.071 0.000 2.152 67 E HA -0.112 4.239 4.350 0.002 0.000 0.192 67 E C 1.389 177.999 176.600 0.016 0.000 0.983 67 E CA 0.864 57.252 56.400 -0.021 0.000 0.818 67 E CB -0.133 29.574 29.700 0.011 0.000 0.758 67 E HN 0.434 nan 8.360 nan 0.000 0.467 68 D N 1.146 121.569 120.400 0.038 0.000 2.097 68 D HA -0.133 4.508 4.640 0.002 0.000 0.195 68 D C 2.040 178.359 176.300 0.032 0.000 0.989 68 D CA 0.839 54.878 54.000 0.064 0.000 0.827 68 D CB -0.234 40.638 40.800 0.121 0.000 0.966 68 D HN 0.177 nan 8.370 nan 0.000 0.456 69 I N 1.431 121.976 120.570 -0.041 0.000 2.163 69 I HA -0.300 3.871 4.170 0.002 0.000 0.243 69 I C 2.472 178.582 176.117 -0.011 0.000 1.085 69 I CA 1.485 62.750 61.300 -0.059 0.000 1.347 69 I CB -0.376 37.517 38.000 -0.178 0.000 1.044 69 I HN 0.014 nan 8.210 nan 0.000 0.408 70 S N 0.656 116.345 115.700 -0.017 0.000 2.419 70 S HA -0.145 4.326 4.470 0.002 0.000 0.233 70 S C 1.922 176.529 174.600 0.013 0.000 1.016 70 S CA 1.045 59.243 58.200 -0.003 0.000 0.974 70 S CB -0.468 62.724 63.200 -0.013 0.000 0.786 70 S HN 0.407 nan 8.310 nan 0.000 0.492 71 M N 2.137 121.749 119.600 0.021 0.000 2.419 71 M HA 0.046 4.527 4.480 0.002 0.000 0.264 71 M C 2.021 178.343 176.300 0.037 0.000 1.082 71 M CA 1.200 56.518 55.300 0.030 0.000 1.119 71 M CB -0.354 32.269 32.600 0.038 0.000 1.398 71 M HN 0.590 nan 8.290 nan 0.000 0.453 72 S N -0.472 115.253 115.700 0.042 0.000 2.556 72 S HA 0.341 4.813 4.470 0.002 0.000 0.216 72 S C 0.388 175.019 174.600 0.051 0.000 0.970 72 S CA -0.482 57.749 58.200 0.052 0.000 0.912 72 S CB -0.086 63.155 63.200 0.068 0.000 0.790 72 S HN 0.282 nan 8.310 nan 0.000 0.504 73 L N 0.656 121.904 121.223 0.042 0.000 2.301 73 L HA 0.667 5.008 4.340 0.002 0.000 0.264 73 L C -0.348 176.542 176.870 0.034 0.000 1.016 73 L CA -0.815 54.051 54.840 0.044 0.000 0.821 73 L CB 2.194 44.277 42.059 0.041 0.000 1.346 73 L HN 0.011 nan 8.230 nan 0.000 0.429 74 S N -0.994 114.727 115.700 0.034 0.000 2.638 74 S HA 0.367 4.838 4.470 0.002 0.000 0.302 74 S C -1.297 173.314 174.600 0.019 0.000 1.096 74 S CA -0.846 57.370 58.200 0.026 0.000 0.953 74 S CB 1.720 64.937 63.200 0.028 0.000 1.107 74 S HN 0.469 nan 8.310 nan 0.000 0.503 75 D N 0.963 121.370 120.400 0.012 0.000 2.488 75 D HA 0.414 5.056 4.640 0.002 0.000 0.238 75 D C 1.279 177.581 176.300 0.004 0.000 1.138 75 D CA 1.828 55.830 54.000 0.004 0.000 0.873 75 D CB 0.315 41.116 40.800 0.001 0.000 1.183 75 D HN 0.847 nan 8.370 nan 0.000 0.458 76 G N 2.147 110.944 108.800 -0.006 0.000 2.254 76 G HA2 -0.244 3.717 3.960 0.002 0.000 0.225 76 G HA3 -0.244 3.717 3.960 0.002 0.000 0.225 76 G C 0.087 174.977 174.900 -0.017 0.000 1.003 76 G CA -0.189 44.905 45.100 -0.010 0.000 0.622 76 G HN 0.538 nan 8.290 nan 0.000 0.507 77 D N 0.712 121.113 120.400 0.001 0.000 2.423 77 D HA 0.451 5.093 4.640 0.002 0.000 0.238 77 D C 0.620 176.900 176.300 -0.033 0.000 1.142 77 D CA 0.380 54.388 54.000 0.013 0.000 0.884 77 D CB 1.624 42.456 40.800 0.054 0.000 1.199 77 D HN 0.346 nan 8.370 nan 0.000 0.438 78 V N 1.723 121.601 119.914 -0.059 0.000 2.628 78 V HA 0.565 4.686 4.120 0.002 0.000 0.306 78 V C 0.210 176.343 176.094 0.066 0.000 1.045 78 V CA -0.881 61.323 62.300 -0.160 0.000 0.905 78 V CB 1.814 33.259 31.823 -0.630 0.000 0.997 78 V HN 0.427 nan 8.190 nan 0.000 0.436 79 V N 0.508 120.474 119.914 0.087 0.000 2.914 79 V HA 0.978 5.099 4.120 0.002 0.000 0.314 79 V C 0.316 176.539 176.094 0.214 0.000 1.084 79 V CA -0.588 61.850 62.300 0.230 0.000 0.963 79 V CB 1.784 33.699 31.823 0.152 0.000 1.025 79 V HN 0.998 nan 8.190 nan 0.000 0.432 80 G N 2.058 111.015 108.800 0.261 0.000 2.349 80 G HA2 0.508 4.469 3.960 0.002 0.000 0.281 80 G HA3 0.508 4.469 3.960 0.002 0.000 0.281 80 G C -1.147 173.849 174.900 0.160 0.000 1.182 80 G CA -0.134 45.080 45.100 0.191 0.000 0.899 80 G HN 0.921 nan 8.290 nan 0.000 0.455 81 F N 2.421 122.387 119.950 0.027 0.000 2.492 81 F HA 0.703 5.231 4.527 0.002 0.000 0.327 81 F C -0.478 175.317 175.800 -0.007 0.000 1.079 81 F CA -0.758 57.250 58.000 0.014 0.000 0.967 81 F CB 2.460 41.477 39.000 0.028 0.000 1.169 81 F HN 0.450 nan 8.300 nan 0.000 0.472 82 D N 3.766 123.513 120.400 -1.088 0.000 2.798 82 D HA 0.439 5.080 4.640 0.002 0.000 0.265 82 D C -1.486 174.326 176.300 -0.814 0.000 1.223 82 D CA -0.318 53.260 54.000 -0.702 0.000 0.743 82 D CB 1.739 42.337 40.800 -0.336 0.000 1.276 82 D HN 0.666 nan 8.370 nan 0.000 0.421 83 M N -0.524 118.800 119.600 -0.459 0.000 2.644 83 M HA 0.738 5.219 4.480 0.002 0.000 0.273 83 M C -1.240 174.807 176.300 -0.422 0.000 1.253 83 M CA -0.850 54.262 55.300 -0.314 0.000 0.852 83 M CB 2.946 35.532 32.600 -0.023 0.000 1.708 83 M HN -0.008 nan 8.290 nan 0.000 0.471 84 E N 0.924 120.850 120.200 -0.457 0.000 2.369 84 E HA 0.716 5.067 4.350 0.002 0.000 0.270 84 E C -1.929 174.510 176.600 -0.268 0.000 0.909 84 E CA -0.176 55.678 56.400 -0.910 0.000 0.775 84 E CB 2.586 31.185 29.700 -1.835 0.000 1.270 84 E HN 0.822 nan 8.360 nan 0.000 0.445 85 W N 0.018 121.240 121.300 -0.130 0.000 3.213 85 W HA 0.581 5.242 4.660 0.002 0.000 0.318 85 W C -2.874 173.783 176.519 0.229 0.000 1.248 85 W CA -2.091 55.310 57.345 0.095 0.000 1.187 85 W CB -0.288 29.193 29.460 0.035 0.000 1.403 85 W HN 0.174 nan 8.180 nan 0.000 0.556 86 P HA 0.027 nan 4.420 nan 0.000 0.270 86 P C -1.756 175.713 177.300 0.282 0.000 1.227 86 P CA -0.280 63.012 63.100 0.319 0.000 0.788 86 P CB 1.103 32.945 31.700 0.237 0.000 0.926 87 P HA -0.036 nan 4.420 nan 0.000 0.213 87 P C 0.884 178.221 177.300 0.061 0.000 1.169 87 P CA 0.838 64.011 63.100 0.122 0.000 0.885 87 P CB 0.024 31.779 31.700 0.093 0.000 0.779 88 L N -0.398 120.881 121.223 0.094 0.000 2.581 88 L HA -0.104 4.237 4.340 0.002 0.000 0.299 88 L C 0.881 177.786 176.870 0.058 0.000 1.261 88 L CA 0.276 55.190 54.840 0.125 0.000 0.866 88 L CB -0.586 41.542 42.059 0.115 0.000 1.113 88 L HN -0.005 nan 8.230 nan 0.000 0.514 89 Y N 1.562 121.906 120.300 0.073 0.000 2.307 89 Y HA 0.202 4.754 4.550 0.002 0.000 0.324 89 Y C 0.597 176.517 175.900 0.033 0.000 1.238 89 Y CA -0.231 57.899 58.100 0.050 0.000 1.280 89 Y CB 0.760 39.242 38.460 0.037 0.000 1.248 89 Y HN 0.522 nan 8.280 nan 0.000 0.508 90 N N 1.701 120.491 118.700 0.150 0.000 2.491 90 N HA 0.263 5.004 4.740 0.002 0.000 0.274 90 N C -1.093 174.461 175.510 0.074 0.000 1.023 90 N CA -0.625 52.474 53.050 0.082 0.000 0.902 90 N CB 0.410 38.912 38.487 0.024 0.000 1.267 90 N HN 0.633 nan 8.380 nan 0.000 0.503 91 R N 2.730 123.268 120.500 0.063 0.000 3.109 91 R HA -0.230 4.111 4.340 0.002 0.000 0.241 91 R C 0.855 177.181 176.300 0.044 0.000 0.882 91 R CA 0.728 56.852 56.100 0.040 0.000 0.604 91 R CB -1.850 28.461 30.300 0.018 0.000 1.040 91 R HN 1.031 nan 8.270 nan 0.000 0.480 92 G N -0.472 108.369 108.800 0.067 0.000 2.184 92 G HA2 -0.398 3.563 3.960 0.002 0.000 0.264 92 G HA3 -0.398 3.563 3.960 0.002 0.000 0.264 92 G C 0.033 175.000 174.900 0.112 0.000 0.975 92 G CA 0.998 46.133 45.100 0.058 0.000 0.642 92 G HN 0.652 nan 8.290 nan 0.000 0.536 93 K N -0.682 119.812 120.400 0.157 0.000 2.480 93 K HA 0.801 5.122 4.320 0.002 0.000 0.258 93 K C 0.199 176.843 176.600 0.074 0.000 0.990 93 K CA -1.417 54.944 56.287 0.123 0.000 0.857 93 K CB 1.538 34.038 32.500 -0.000 0.000 1.384 93 K HN 0.076 nan 8.250 nan 0.000 0.446 94 L N 1.645 122.791 121.223 -0.128 0.000 2.529 94 L HA 0.053 4.394 4.340 0.002 0.000 0.287 94 L C 1.127 177.782 176.870 -0.358 0.000 1.241 94 L CA 0.389 54.958 54.840 -0.451 0.000 0.857 94 L CB -0.022 41.657 42.059 -0.633 0.000 1.113 94 L HN 0.938 nan 8.230 nan 0.000 0.504 95 G N 2.019 110.645 108.800 -0.290 0.000 2.474 95 G HA2 -0.032 3.930 3.960 0.002 0.000 0.233 95 G HA3 -0.032 3.930 3.960 0.002 0.000 0.233 95 G C -0.091 174.762 174.900 -0.078 0.000 1.278 95 G CA -0.415 44.643 45.100 -0.070 0.000 0.861 95 G HN 0.694 nan 8.290 nan 0.000 0.567 96 K N 1.134 121.523 120.400 -0.018 0.000 2.448 96 K HA 0.145 4.466 4.320 0.002 0.000 0.278 96 K C 0.498 177.181 176.600 0.138 0.000 1.009 96 K CA -0.618 55.643 56.287 -0.043 0.000 0.995 96 K CB 0.445 32.900 32.500 -0.075 0.000 0.917 96 K HN 0.177 nan 8.250 nan 0.000 0.481 97 V N 4.154 124.158 119.914 0.150 0.000 2.625 97 V HA -0.126 3.995 4.120 0.002 0.000 0.305 97 V C 1.072 177.469 176.094 0.504 0.000 1.055 97 V CA 1.174 63.731 62.300 0.427 0.000 1.209 97 V CB 0.575 32.731 31.823 0.556 0.000 0.877 97 V HN 1.015 nan 8.190 nan 0.000 0.489 98 A N 5.006 128.102 122.820 0.459 0.000 2.127 98 A HA 0.533 4.854 4.320 0.002 0.000 0.204 98 A C 0.198 178.069 177.584 0.477 0.000 1.243 98 A CA 0.206 52.523 52.037 0.467 0.000 0.887 98 A CB 0.364 19.654 19.000 0.484 0.000 0.933 98 A HN 0.632 nan 8.150 nan 0.000 0.479 99 L N -0.286 121.123 121.223 0.311 0.000 2.408 99 L HA 0.739 5.080 4.340 0.002 0.000 0.268 99 L C -1.152 175.758 176.870 0.067 0.000 0.986 99 L CA -0.596 54.361 54.840 0.196 0.000 0.820 99 L CB 2.033 44.113 42.059 0.036 0.000 1.303 99 L HN 0.292 nan 8.230 nan 0.000 0.411 100 I N 3.045 123.662 120.570 0.080 0.000 2.466 100 I HA 0.550 4.721 4.170 0.002 0.000 0.289 100 I C -1.407 174.633 176.117 -0.128 0.000 1.026 100 I CA -0.300 60.989 61.300 -0.019 0.000 1.078 100 I CB 1.743 39.850 38.000 0.178 0.000 1.249 100 I HN 0.734 nan 8.210 nan 0.000 0.429 101 Q N 7.188 126.802 119.800 -0.310 0.000 2.312 101 Q HA 0.703 5.044 4.340 0.002 0.000 0.263 101 Q C -1.467 174.381 176.000 -0.254 0.000 0.995 101 Q CA -0.326 55.294 55.803 -0.305 0.000 0.853 101 Q CB 2.682 31.239 28.738 -0.301 0.000 1.300 101 Q HN 0.626 nan 8.270 nan 0.000 0.448 102 L N 1.306 122.420 121.223 -0.181 0.000 2.446 102 L HA 0.485 4.826 4.340 0.002 0.000 0.268 102 L C -1.233 175.625 176.870 -0.019 0.000 0.975 102 L CA -0.888 53.934 54.840 -0.030 0.000 0.848 102 L CB 1.757 43.848 42.059 0.054 0.000 1.225 102 L HN 0.689 nan 8.230 nan 0.000 0.410 103 C N 4.455 123.733 119.300 -0.038 0.000 2.239 103 C HA 0.410 4.872 4.460 0.002 0.000 0.325 103 C C 1.559 176.464 174.990 -0.142 0.000 1.231 103 C CA -0.434 58.503 59.018 -0.135 0.000 1.652 103 C CB 0.190 27.832 27.740 -0.164 0.000 2.284 103 C HN 0.709 nan 8.230 nan 0.000 0.499 104 V N 3.908 123.743 119.914 -0.131 0.000 3.590 104 V HA 0.326 4.447 4.120 0.002 0.000 0.265 104 V C 0.690 176.586 176.094 -0.330 0.000 1.239 104 V CA 1.085 63.322 62.300 -0.106 0.000 1.117 104 V CB -0.929 30.934 31.823 0.067 0.000 0.818 104 V HN 0.933 nan 8.190 nan 0.000 0.451 105 S N -0.070 115.252 115.700 -0.631 0.000 2.672 105 S HA 0.363 4.835 4.470 0.002 0.000 0.271 105 S C 0.447 174.632 174.600 -0.691 0.000 1.171 105 S CA 0.000 57.810 58.200 -0.651 0.000 0.817 105 S CB 1.350 64.470 63.200 -0.134 0.000 1.150 105 S HN 0.482 nan 8.310 nan 0.000 0.478 106 E N 0.253 120.361 120.200 -0.153 0.000 2.482 106 E HA 0.039 4.390 4.350 0.002 0.000 0.196 106 E C 1.065 177.848 176.600 0.304 0.000 1.047 106 E CA 1.019 57.575 56.400 0.261 0.000 0.869 106 E CB -0.207 29.737 29.700 0.406 0.000 0.836 106 E HN 0.622 nan 8.360 nan 0.000 0.520 107 S N -0.322 115.470 115.700 0.154 0.000 2.603 107 S HA 0.192 4.663 4.470 0.002 0.000 0.232 107 S C 0.218 174.930 174.600 0.186 0.000 1.016 107 S CA -0.580 57.691 58.200 0.118 0.000 0.976 107 S CB 0.241 63.457 63.200 0.027 0.000 0.921 107 S HN 0.124 nan 8.310 nan 0.000 0.516 108 K N 0.146 120.661 120.400 0.191 0.000 2.513 108 K HA 0.618 4.939 4.320 0.002 0.000 0.251 108 K C -2.066 174.485 176.600 -0.082 0.000 0.939 108 K CA -0.601 55.742 56.287 0.094 0.000 0.793 108 K CB 2.154 34.638 32.500 -0.026 0.000 1.241 108 K HN 0.224 nan 8.250 nan 0.000 0.431 109 C N 4.538 123.722 119.300 -0.193 0.000 2.698 109 C HA 0.634 5.095 4.460 0.002 0.000 0.309 109 C C -1.617 173.160 174.990 -0.354 0.000 1.186 109 C CA -0.531 58.298 59.018 -0.315 0.000 1.474 109 C CB 0.455 27.829 27.740 -0.610 0.000 2.020 109 C HN 0.858 nan 8.230 nan 0.000 0.474 110 Y N 4.652 124.764 120.300 -0.313 0.000 2.341 110 Y HA 0.636 5.187 4.550 0.002 0.000 0.337 110 Y C 0.205 175.726 175.900 -0.633 0.000 1.014 110 Y CA -0.715 57.088 58.100 -0.495 0.000 1.111 110 Y CB 1.116 39.112 38.460 -0.774 0.000 1.194 110 Y HN 0.446 nan 8.280 nan 0.000 0.462 111 L N 5.243 126.274 121.223 -0.320 0.000 2.295 111 L HA 0.413 4.754 4.340 0.002 0.000 0.281 111 L C -1.169 175.691 176.870 -0.017 0.000 1.018 111 L CA -0.311 54.439 54.840 -0.150 0.000 0.841 111 L CB 0.551 42.663 42.059 0.088 0.000 1.218 111 L HN 0.629 nan 8.230 nan 0.000 0.424 112 F N 2.099 122.131 119.950 0.136 0.000 2.334 112 F HA 0.171 4.699 4.527 0.002 0.000 0.365 112 F C 0.936 176.829 175.800 0.156 0.000 1.124 112 F CA -0.764 57.285 58.000 0.083 0.000 1.166 112 F CB 0.376 39.362 39.000 -0.023 0.000 1.355 112 F HN 0.483 nan 8.300 nan 0.000 0.532 113 H N 4.105 123.347 119.070 0.287 0.000 3.195 113 H HA 0.070 4.627 4.556 0.002 0.000 0.241 113 H C 1.298 176.741 175.328 0.193 0.000 1.823 113 H CA -0.659 55.569 56.048 0.301 0.000 1.466 113 H CB -0.043 29.981 29.762 0.437 0.000 1.819 113 H HN 0.536 nan 8.280 nan 0.000 0.575 114 V N 0.947 120.996 119.914 0.225 0.000 2.568 114 V HA -0.219 3.902 4.120 0.002 0.000 0.253 114 V C 2.188 178.340 176.094 0.098 0.000 1.072 114 V CA 1.688 64.002 62.300 0.023 0.000 1.084 114 V CB -0.933 30.809 31.823 -0.134 0.000 0.676 114 V HN 0.623 nan 8.190 nan 0.000 0.469 115 S N 0.351 116.156 115.700 0.175 0.000 2.469 115 S HA -0.104 4.367 4.470 0.002 0.000 0.238 115 S C 1.758 176.332 174.600 -0.043 0.000 0.998 115 S CA 1.478 59.757 58.200 0.130 0.000 0.957 115 S CB -0.578 62.742 63.200 0.200 0.000 0.764 115 S HN 0.628 nan 8.310 nan 0.000 0.514 116 S N 0.714 116.302 115.700 -0.187 0.000 2.540 116 S HA 0.429 4.900 4.470 0.002 0.000 0.218 116 S C 0.294 174.806 174.600 -0.146 0.000 0.977 116 S CA -0.272 57.782 58.200 -0.242 0.000 0.918 116 S CB -0.110 62.847 63.200 -0.405 0.000 0.806 116 S HN 0.505 nan 8.310 nan 0.000 0.496 117 M N 1.514 121.070 119.600 -0.073 0.000 2.264 117 M HA 0.205 4.686 4.480 0.002 0.000 0.352 117 M C 1.484 177.765 176.300 -0.031 0.000 1.173 117 M CA -0.405 54.858 55.300 -0.063 0.000 1.075 117 M CB 1.462 34.000 32.600 -0.104 0.000 1.621 117 M HN 0.210 nan 8.290 nan 0.000 0.457 118 S N 1.972 117.653 115.700 -0.032 0.000 2.383 118 S HA -0.041 4.431 4.470 0.002 0.000 0.229 118 S C 0.641 175.255 174.600 0.024 0.000 1.030 118 S CA 0.732 58.928 58.200 -0.006 0.000 1.002 118 S CB -0.142 63.050 63.200 -0.014 0.000 0.829 118 S HN 0.642 nan 8.310 nan 0.000 0.467 119 V N -0.196 119.726 119.914 0.012 0.000 3.078 119 V HA 0.641 4.762 4.120 0.002 0.000 0.311 119 V C -1.374 174.735 176.094 0.025 0.000 1.138 119 V CA -1.564 60.767 62.300 0.052 0.000 1.007 119 V CB 1.872 33.718 31.823 0.037 0.000 1.045 119 V HN 0.378 nan 8.190 nan 0.000 0.432 120 F N 7.716 127.636 119.950 -0.049 0.000 2.504 120 F HA 0.512 5.040 4.527 0.002 0.000 0.369 120 F C -1.666 174.046 175.800 -0.146 0.000 1.082 120 F CA -1.873 56.035 58.000 -0.154 0.000 1.216 120 F CB 0.828 39.702 39.000 -0.209 0.000 1.108 120 F HN 0.417 nan 8.300 nan 0.000 0.554 121 P HA -0.107 nan 4.420 nan 0.000 0.261 121 P C -0.263 176.993 177.300 -0.073 0.000 1.183 121 P CA 0.170 63.087 63.100 -0.304 0.000 0.761 121 P CB 1.151 32.543 31.700 -0.513 0.000 0.785 122 Q N 4.067 123.831 119.800 -0.060 0.000 2.167 122 Q HA -0.071 4.270 4.340 0.002 0.000 0.202 122 Q C 2.218 178.179 176.000 -0.066 0.000 0.970 122 Q CA 2.376 58.165 55.803 -0.023 0.000 0.855 122 Q CB -1.048 27.655 28.738 -0.059 0.000 0.911 122 Q HN 0.653 nan 8.270 nan 0.000 0.438 123 G N 0.423 109.128 108.800 -0.158 0.000 2.448 123 G HA2 -0.159 3.802 3.960 0.002 0.000 0.218 123 G HA3 -0.159 3.802 3.960 0.002 0.000 0.218 123 G C 1.337 176.150 174.900 -0.145 0.000 1.135 123 G CA 0.530 45.525 45.100 -0.174 0.000 0.784 123 G HN 0.393 nan 8.290 nan 0.000 0.543 124 L N 0.194 121.313 121.223 -0.175 0.000 2.068 124 L HA 0.082 4.423 4.340 0.002 0.000 0.204 124 L C 2.816 179.754 176.870 0.114 0.000 1.076 124 L CA 1.783 56.548 54.840 -0.126 0.000 0.753 124 L CB -0.361 41.502 42.059 -0.325 0.000 0.910 124 L HN 0.296 nan 8.230 nan 0.000 0.439 125 K N 0.174 120.733 120.400 0.265 0.000 2.020 125 K HA -0.257 4.064 4.320 0.002 0.000 0.212 125 K C 2.050 178.681 176.600 0.051 0.000 1.050 125 K CA 2.147 58.543 56.287 0.182 0.000 0.929 125 K CB -0.196 32.366 32.500 0.103 0.000 0.714 125 K HN 0.277 nan 8.250 nan 0.000 0.443 126 M N 0.479 120.090 119.600 0.018 0.000 2.159 126 M HA -0.149 4.332 4.480 0.002 0.000 0.263 126 M C 2.247 178.544 176.300 -0.004 0.000 1.063 126 M CA 0.959 56.255 55.300 -0.008 0.000 1.110 126 M CB -0.290 32.293 32.600 -0.029 0.000 1.374 126 M HN 0.251 nan 8.290 nan 0.000 0.411 127 L N 0.885 122.107 121.223 -0.001 0.000 2.027 127 L HA -0.122 4.220 4.340 0.002 0.000 0.206 127 L C 2.038 178.926 176.870 0.030 0.000 1.074 127 L CA 1.836 56.680 54.840 0.006 0.000 0.745 127 L CB -0.634 41.424 42.059 -0.001 0.000 0.898 127 L HN 0.238 nan 8.230 nan 0.000 0.433 128 L N -0.619 120.640 121.223 0.059 0.000 2.201 128 L HA -0.146 4.196 4.340 0.002 0.000 0.212 128 L C 1.911 178.787 176.870 0.010 0.000 1.105 128 L CA 1.099 55.969 54.840 0.051 0.000 0.775 128 L CB -0.495 41.622 42.059 0.097 0.000 0.913 128 L HN 0.392 nan 8.230 nan 0.000 0.440 129 E N -0.471 119.733 120.200 0.007 0.000 2.463 129 E HA 0.011 4.363 4.350 0.002 0.000 0.193 129 E C 0.222 176.820 176.600 -0.005 0.000 1.041 129 E CA -0.178 56.221 56.400 -0.001 0.000 0.879 129 E CB -0.019 29.676 29.700 -0.008 0.000 0.997 129 E HN 0.424 nan 8.360 nan 0.000 0.478 130 N N 2.201 120.898 118.700 -0.005 0.000 2.420 130 N HA 0.016 4.757 4.740 0.002 0.000 0.249 130 N C 0.965 176.466 175.510 -0.015 0.000 1.033 130 N CA -0.233 52.811 53.050 -0.010 0.000 0.944 130 N CB 0.490 38.972 38.487 -0.009 0.000 1.113 130 N HN 0.027 nan 8.380 nan 0.000 0.502 131 K N 2.550 122.937 120.400 -0.021 0.000 2.574 131 K HA -0.016 4.305 4.320 0.002 0.000 0.193 131 K C 1.097 177.677 176.600 -0.032 0.000 1.035 131 K CA 0.621 56.888 56.287 -0.034 0.000 0.982 131 K CB 0.213 32.690 32.500 -0.039 0.000 0.795 131 K HN 0.396 nan 8.250 nan 0.000 0.491 132 A N 1.078 123.884 122.820 -0.022 0.000 2.072 132 A HA 0.119 4.441 4.320 0.002 0.000 0.216 132 A C 0.653 178.226 177.584 -0.018 0.000 1.156 132 A CA 0.250 52.276 52.037 -0.018 0.000 0.701 132 A CB 0.293 19.286 19.000 -0.011 0.000 0.816 132 A HN 0.132 nan 8.150 nan 0.000 0.458 133 V N 1.421 121.324 119.914 -0.019 0.000 2.409 133 V HA 0.232 4.353 4.120 0.002 0.000 0.291 133 V C -0.449 175.624 176.094 -0.034 0.000 1.020 133 V CA -0.875 61.415 62.300 -0.017 0.000 0.848 133 V CB 1.533 33.358 31.823 0.003 0.000 0.990 133 V HN 0.351 nan 8.190 nan 0.000 0.430 134 K N 3.535 123.896 120.400 -0.065 0.000 2.174 134 K HA 0.584 4.905 4.320 0.002 0.000 0.275 134 K C -0.861 175.692 176.600 -0.079 0.000 1.015 134 K CA -0.775 55.452 56.287 -0.101 0.000 0.933 134 K CB 1.064 33.452 32.500 -0.187 0.000 1.025 134 K HN 0.396 nan 8.250 nan 0.000 0.463 135 K N 1.377 121.750 120.400 -0.045 0.000 2.358 135 K HA 0.408 4.729 4.320 0.002 0.000 0.260 135 K C -0.996 175.625 176.600 0.036 0.000 0.956 135 K CA -0.370 55.926 56.287 0.015 0.000 0.834 135 K CB 2.062 34.530 32.500 -0.054 0.000 1.102 135 K HN 0.651 nan 8.250 nan 0.000 0.431 136 A N 1.843 124.696 122.820 0.055 0.000 2.312 136 A HA 0.924 5.245 4.320 0.002 0.000 0.326 136 A C -0.013 177.660 177.584 0.148 0.000 1.172 136 A CA -0.090 51.995 52.037 0.080 0.000 0.821 136 A CB 1.086 20.113 19.000 0.045 0.000 1.166 136 A HN 0.717 nan 8.150 nan 0.000 0.493 137 G N -0.933 107.949 108.800 0.136 0.000 2.349 137 G HA2 0.518 4.479 3.960 0.002 0.000 0.294 137 G HA3 0.518 4.479 3.960 0.002 0.000 0.294 137 G C -1.881 173.075 174.900 0.092 0.000 1.380 137 G CA -0.304 44.871 45.100 0.125 0.000 0.811 137 G HN 1.138 nan 8.290 nan 0.000 0.519 138 V N 0.716 120.675 119.914 0.074 0.000 2.409 138 V HA 0.678 4.800 4.120 0.002 0.000 0.291 138 V C 1.151 177.275 176.094 0.050 0.000 1.020 138 V CA 0.881 63.220 62.300 0.065 0.000 0.848 138 V CB 0.724 32.589 31.823 0.070 0.000 0.990 138 V HN 2.511 nan 8.190 nan 0.000 0.430 139 G N 3.979 112.793 108.800 0.024 0.000 2.136 139 G HA2 -0.248 3.713 3.960 0.002 0.000 0.242 139 G HA3 -0.248 3.713 3.960 0.002 0.000 0.242 139 G C 0.738 175.584 174.900 -0.091 0.000 0.989 139 G CA 0.456 45.543 45.100 -0.023 0.000 0.682 139 G HN 0.728 nan 8.290 nan 0.000 0.522 140 I N 0.026 120.544 120.570 -0.086 0.000 2.286 140 I HA -0.093 4.079 4.170 0.002 0.000 0.248 140 I C 2.444 178.230 176.117 -0.552 0.000 1.115 140 I CA 2.322 63.510 61.300 -0.186 0.000 1.392 140 I CB -0.003 37.947 38.000 -0.083 0.000 1.065 140 I HN 0.507 nan 8.210 nan 0.000 0.418 141 E N 0.400 120.260 120.200 -0.567 0.000 2.118 141 E HA -0.223 4.128 4.350 0.002 0.000 0.195 141 E C 2.119 177.991 176.600 -1.214 0.000 0.992 141 E CA 1.375 57.256 56.400 -0.866 0.000 0.804 141 E CB -0.325 29.087 29.700 -0.480 0.000 0.741 141 E HN 0.608 nan 8.360 nan 0.000 0.458 142 G N 0.543 108.801 108.800 -0.902 0.000 2.422 142 G HA2 -0.245 3.717 3.960 0.002 0.000 0.218 142 G HA3 -0.245 3.717 3.960 0.002 0.000 0.218 142 G C 1.173 175.816 174.900 -0.427 0.000 1.140 142 G CA 0.920 45.550 45.100 -0.783 0.000 0.775 142 G HN 0.251 nan 8.290 nan 0.000 0.545 143 D N -0.017 120.200 120.400 -0.305 0.000 2.144 143 D HA -0.100 4.541 4.640 0.002 0.000 0.200 143 D C 2.301 178.505 176.300 -0.160 0.000 0.978 143 D CA 0.816 54.769 54.000 -0.078 0.000 0.833 143 D CB -0.278 40.611 40.800 0.147 0.000 0.961 143 D HN 0.436 nan 8.370 nan 0.000 0.470 144 Q N -0.154 119.384 119.800 -0.436 0.000 2.014 144 Q HA -0.154 4.188 4.340 0.002 0.000 0.207 144 Q C 0.264 176.233 176.000 -0.053 0.000 0.993 144 Q CA 1.027 56.612 55.803 -0.364 0.000 0.850 144 Q CB -0.000 28.356 28.738 -0.636 0.000 0.916 144 Q HN 0.162 nan 8.270 nan 0.000 0.417 145 W N 0.650 121.879 121.300 -0.118 0.000 2.112 145 W HA 0.144 4.806 4.660 0.002 0.000 0.349 145 W C 1.271 177.736 176.519 -0.090 0.000 1.289 145 W CA 0.047 57.342 57.345 -0.082 0.000 1.256 145 W CB 0.166 29.583 29.460 -0.072 0.000 1.148 145 W HN 0.509 nan 8.180 nan 0.000 0.590 146 K N -0.882 119.594 120.400 0.128 0.000 3.695 146 K HA -0.361 3.961 4.320 0.002 0.000 0.416 146 K C 1.317 177.916 176.600 -0.002 0.000 0.459 146 K CA 1.482 57.761 56.287 -0.013 0.000 1.825 146 K CB -1.517 30.924 32.500 -0.099 0.000 0.891 146 K HN 0.305 nan 8.250 nan 0.000 0.469 147 L N 1.209 122.472 121.223 0.067 0.000 2.072 147 L HA 0.094 4.435 4.340 0.002 0.000 0.205 147 L C 2.158 179.080 176.870 0.086 0.000 1.079 147 L CA 2.020 56.944 54.840 0.139 0.000 0.752 147 L CB -0.461 41.674 42.059 0.126 0.000 0.906 147 L HN 0.511 nan 8.230 nan 0.000 0.436 148 L N -0.791 120.467 121.223 0.059 0.000 2.027 148 L HA -0.130 4.211 4.340 0.002 0.000 0.206 148 L C 2.690 179.560 176.870 -0.002 0.000 1.074 148 L CA 1.566 56.428 54.840 0.036 0.000 0.745 148 L CB -0.692 41.406 42.059 0.065 0.000 0.898 148 L HN 0.174 nan 8.230 nan 0.000 0.433 149 R N 0.034 120.526 120.500 -0.013 0.000 2.070 149 R HA -0.145 4.196 4.340 0.002 0.000 0.232 149 R C 1.970 178.192 176.300 -0.130 0.000 1.138 149 R CA 1.895 57.958 56.100 -0.061 0.000 0.936 149 R CB -0.975 29.288 30.300 -0.062 0.000 0.839 149 R HN 0.453 nan 8.270 nan 0.000 0.429 150 D N -0.866 119.405 120.400 -0.215 0.000 2.149 150 D HA -0.093 4.548 4.640 0.002 0.000 0.201 150 D C 1.348 177.267 176.300 -0.634 0.000 0.972 150 D CA 1.216 54.929 54.000 -0.477 0.000 0.835 150 D CB -0.018 40.367 40.800 -0.691 0.000 0.966 150 D HN 0.245 nan 8.370 nan 0.000 0.476 151 F N -0.782 119.136 119.950 -0.053 0.000 2.746 151 F HA 0.124 4.653 4.527 0.002 0.000 0.320 151 F C 0.156 175.851 175.800 -0.175 0.000 1.097 151 F CA -0.509 57.411 58.000 -0.134 0.000 1.195 151 F CB 0.734 39.546 39.000 -0.313 0.000 1.056 151 F HN -0.285 nan 8.300 nan 0.000 0.562 152 D N 1.958 122.367 120.400 0.016 0.000 2.746 152 D HA -0.212 4.429 4.640 0.002 0.000 0.236 152 D C -0.535 175.736 176.300 -0.049 0.000 1.129 152 D CA 0.532 54.523 54.000 -0.014 0.000 0.691 152 D CB -1.159 39.634 40.800 -0.012 0.000 1.077 152 D HN 0.289 nan 8.370 nan 0.000 0.432 153 I N 0.400 120.932 120.570 -0.063 0.000 2.404 153 I HA 0.277 4.448 4.170 0.002 0.000 0.293 153 I C 0.557 176.652 176.117 -0.038 0.000 0.992 153 I CA -0.890 60.342 61.300 -0.114 0.000 1.149 153 I CB 1.763 39.603 38.000 -0.267 0.000 1.315 153 I HN -0.160 nan 8.210 nan 0.000 0.446 154 K N 6.732 127.118 120.400 -0.022 0.000 2.257 154 K HA 0.394 4.715 4.320 0.002 0.000 0.270 154 K C -0.560 176.054 176.600 0.023 0.000 1.098 154 K CA -0.516 55.782 56.287 0.018 0.000 0.943 154 K CB 1.045 33.562 32.500 0.027 0.000 1.316 154 K HN 0.508 nan 8.250 nan 0.000 0.447 155 L N 3.984 125.217 121.223 0.016 0.000 2.534 155 L HA 0.001 4.343 4.340 0.002 0.000 0.271 155 L C -0.131 176.830 176.870 0.152 0.000 1.178 155 L CA 0.708 55.549 54.840 0.003 0.000 0.907 155 L CB 0.182 42.145 42.059 -0.159 0.000 1.164 155 L HN 0.408 nan 8.230 nan 0.000 0.482 156 K N 4.511 124.963 120.400 0.086 0.000 2.221 156 K HA 0.185 4.506 4.320 0.002 0.000 0.258 156 K C -0.178 176.422 176.600 -0.000 0.000 0.944 156 K CA -0.657 55.663 56.287 0.053 0.000 0.823 156 K CB 1.488 33.991 32.500 0.006 0.000 1.113 156 K HN 0.667 nan 8.250 nan 0.000 0.431 157 N N 2.267 120.890 118.700 -0.128 0.000 2.663 157 N HA -0.212 4.529 4.740 0.002 0.000 0.263 157 N C -1.255 174.172 175.510 -0.138 0.000 1.109 157 N CA -0.006 52.930 53.050 -0.189 0.000 0.701 157 N CB -1.027 37.397 38.487 -0.105 0.000 0.879 157 N HN 0.443 nan 8.380 nan 0.000 0.550 158 F N -0.580 119.306 119.950 -0.106 0.000 2.492 158 F HA 0.777 5.305 4.527 0.002 0.000 0.327 158 F C 0.130 175.886 175.800 -0.075 0.000 1.079 158 F CA -1.139 56.786 58.000 -0.125 0.000 0.967 158 F CB 1.178 40.071 39.000 -0.178 0.000 1.169 158 F HN -0.120 nan 8.300 nan 0.000 0.472 159 V N -0.091 119.906 119.914 0.140 0.000 2.487 159 V HA 0.529 4.650 4.120 0.002 0.000 0.298 159 V C -0.656 175.537 176.094 0.165 0.000 1.028 159 V CA -0.833 61.534 62.300 0.112 0.000 0.860 159 V CB 1.258 33.135 31.823 0.090 0.000 0.991 159 V HN 0.862 nan 8.190 nan 0.000 0.427 160 E N 4.125 124.421 120.200 0.160 0.000 2.166 160 E HA 0.265 4.616 4.350 0.002 0.000 0.279 160 E C 0.579 177.236 176.600 0.095 0.000 1.095 160 E CA -0.504 55.973 56.400 0.128 0.000 0.888 160 E CB 1.146 30.919 29.700 0.121 0.000 1.041 160 E HN 0.625 nan 8.360 nan 0.000 0.414 161 L N 4.005 125.275 121.223 0.078 0.000 2.129 161 L HA -0.176 4.165 4.340 0.002 0.000 0.212 161 L C 1.774 178.625 176.870 -0.031 0.000 1.087 161 L CA 1.822 56.675 54.840 0.022 0.000 0.757 161 L CB -1.285 40.773 42.059 -0.002 0.000 0.896 161 L HN 0.631 nan 8.230 nan 0.000 0.434 162 T N -0.628 113.955 114.554 0.047 0.000 2.720 162 T HA -0.185 4.167 4.350 0.002 0.000 0.268 162 T C 1.447 176.224 174.700 0.129 0.000 1.037 162 T CA 1.612 63.797 62.100 0.142 0.000 1.144 162 T CB -0.186 68.817 68.868 0.224 0.000 0.864 162 T HN 0.367 nan 8.240 nan 0.000 0.444 163 D N 0.662 121.116 120.400 0.090 0.000 2.149 163 D HA -0.023 4.619 4.640 0.002 0.000 0.201 163 D C 2.244 178.563 176.300 0.030 0.000 0.972 163 D CA 0.611 54.656 54.000 0.074 0.000 0.835 163 D CB -0.349 40.491 40.800 0.066 0.000 0.966 163 D HN 0.259 nan 8.370 nan 0.000 0.476 164 V N 1.511 121.421 119.914 -0.005 0.000 2.453 164 V HA -0.155 3.966 4.120 0.002 0.000 0.247 164 V C 2.541 178.559 176.094 -0.127 0.000 1.048 164 V CA 1.523 63.786 62.300 -0.062 0.000 1.049 164 V CB -0.718 31.057 31.823 -0.079 0.000 0.672 164 V HN 0.145 nan 8.190 nan 0.000 0.457 165 A N 0.738 123.444 122.820 -0.191 0.000 1.841 165 A HA -0.260 4.061 4.320 0.002 0.000 0.214 165 A C 2.066 179.610 177.584 -0.066 0.000 1.195 165 A CA 2.219 54.067 52.037 -0.315 0.000 0.611 165 A CB -0.945 17.533 19.000 -0.870 0.000 0.835 165 A HN 0.635 nan 8.150 nan 0.000 0.443 166 N N -0.491 118.278 118.700 0.114 0.000 2.192 166 N HA -0.185 4.556 4.740 0.002 0.000 0.188 166 N C 1.766 177.323 175.510 0.078 0.000 1.013 166 N CA 1.485 54.647 53.050 0.188 0.000 0.863 166 N CB -0.134 38.473 38.487 0.199 0.000 0.990 166 N HN 0.515 nan 8.380 nan 0.000 0.430 167 K N 0.788 121.205 120.400 0.028 0.000 1.991 167 K HA -0.005 4.316 4.320 0.002 0.000 0.207 167 K C 1.741 178.334 176.600 -0.012 0.000 1.045 167 K CA 0.813 57.103 56.287 0.006 0.000 0.937 167 K CB 0.091 32.586 32.500 -0.010 0.000 0.720 167 K HN 0.050 nan 8.250 nan 0.000 0.438 168 K N 0.542 120.915 120.400 -0.045 0.000 2.167 168 K HA -0.016 4.305 4.320 0.002 0.000 0.203 168 K C 1.747 178.330 176.600 -0.027 0.000 1.052 168 K CA 0.710 56.963 56.287 -0.056 0.000 0.956 168 K CB 0.030 32.463 32.500 -0.112 0.000 0.735 168 K HN 0.044 nan 8.250 nan 0.000 0.451 169 L N 1.117 122.336 121.223 -0.007 0.000 2.591 169 L HA 0.092 4.433 4.340 0.002 0.000 0.228 169 L C 0.008 176.917 176.870 0.065 0.000 1.133 169 L CA 0.636 55.501 54.840 0.043 0.000 0.880 169 L CB -0.799 41.304 42.059 0.072 0.000 1.033 169 L HN 0.149 nan 8.230 nan 0.000 0.450 170 K N -0.354 120.074 120.400 0.047 0.000 3.419 170 K HA -0.201 4.120 4.320 0.002 0.000 0.272 170 K C -0.067 176.566 176.600 0.055 0.000 0.973 170 K CA 0.687 57.000 56.287 0.043 0.000 0.749 170 K CB -1.955 30.564 32.500 0.031 0.000 1.403 170 K HN 0.576 nan 8.250 nan 0.000 0.456 171 C N -3.706 115.639 119.300 0.076 0.000 3.335 171 C HA 0.737 5.198 4.460 0.002 0.000 0.356 171 C C -0.112 174.918 174.990 0.066 0.000 1.570 171 C CA -0.730 58.329 59.018 0.067 0.000 1.271 171 C CB 2.284 30.078 27.740 0.091 0.000 1.873 171 C HN 0.288 nan 8.230 nan 0.000 0.439 172 T N 1.352 115.916 114.554 0.017 0.000 3.296 172 T HA 0.471 4.823 4.350 0.002 0.000 0.333 172 T C -0.890 173.756 174.700 -0.089 0.000 1.280 172 T CA 0.244 62.343 62.100 -0.001 0.000 1.558 172 T CB 0.209 69.073 68.868 -0.007 0.000 0.929 172 T HN 0.756 nan 8.240 nan 0.000 0.596 173 E N 1.025 121.122 120.200 -0.171 0.000 2.264 173 E HA 0.644 4.995 4.350 0.002 0.000 0.260 173 E C -0.415 175.912 176.600 -0.456 0.000 0.961 173 E CA -0.648 55.463 56.400 -0.482 0.000 0.834 173 E CB 1.167 30.225 29.700 -1.071 0.000 1.230 173 E HN 0.152 nan 8.360 nan 0.000 0.412 174 T N 2.103 116.385 114.554 -0.454 0.000 3.029 174 T HA 0.285 4.636 4.350 0.002 0.000 0.346 174 T C -0.842 173.727 174.700 -0.218 0.000 1.211 174 T CA -0.394 61.576 62.100 -0.217 0.000 1.009 174 T CB -0.444 68.353 68.868 -0.117 0.000 1.084 174 T HN 0.235 nan 8.240 nan 0.000 0.536 175 W N 2.224 123.526 121.300 0.004 0.000 2.215 175 W HA 0.506 5.167 4.660 0.003 0.000 0.342 175 W C 0.974 177.506 176.519 0.021 0.000 1.237 175 W CA -0.629 56.721 57.345 0.008 0.000 1.283 175 W CB 0.579 30.037 29.460 -0.002 0.000 1.131 175 W HN 0.511 nan 8.180 nan 0.000 0.606 176 S N 0.521 116.417 115.700 0.326 0.000 2.667 176 S HA 0.382 4.853 4.470 0.002 0.000 0.292 176 S C -0.070 174.637 174.600 0.178 0.000 1.126 176 S CA -0.818 57.497 58.200 0.192 0.000 0.881 176 S CB 1.480 64.764 63.200 0.140 0.000 1.132 176 S HN 0.517 nan 8.310 nan 0.000 0.492 177 L N 1.905 123.194 121.223 0.111 0.000 2.056 177 L HA 0.043 4.384 4.340 0.002 0.000 0.207 177 L C 2.157 179.074 176.870 0.079 0.000 1.078 177 L CA 2.006 56.889 54.840 0.073 0.000 0.749 177 L CB -1.133 40.954 42.059 0.046 0.000 0.901 177 L HN 0.949 nan 8.230 nan 0.000 0.433 178 N N -1.211 117.543 118.700 0.090 0.000 2.084 178 N HA -0.225 4.516 4.740 0.002 0.000 0.190 178 N C 1.899 177.477 175.510 0.114 0.000 1.030 178 N CA 1.385 54.486 53.050 0.085 0.000 0.849 178 N CB -0.007 38.527 38.487 0.079 0.000 1.012 178 N HN 0.575 nan 8.380 nan 0.000 0.423 179 S N 0.391 116.197 115.700 0.176 0.000 2.423 179 S HA -0.048 4.423 4.470 0.002 0.000 0.231 179 S C 2.017 176.832 174.600 0.359 0.000 1.014 179 S CA 0.499 58.860 58.200 0.268 0.000 0.965 179 S CB -0.418 62.973 63.200 0.318 0.000 0.785 179 S HN 0.287 nan 8.310 nan 0.000 0.495 180 L N 0.743 122.113 121.223 0.244 0.000 2.109 180 L HA 0.028 4.369 4.340 0.002 0.000 0.207 180 L C 2.692 179.581 176.870 0.030 0.000 1.086 180 L CA 0.679 55.532 54.840 0.022 0.000 0.760 180 L CB -0.455 41.519 42.059 -0.142 0.000 0.910 180 L HN 0.231 nan 8.230 nan 0.000 0.437 181 V N 0.044 119.983 119.914 0.042 0.000 2.343 181 V HA -0.296 3.825 4.120 0.002 0.000 0.247 181 V C 2.454 178.568 176.094 0.035 0.000 1.051 181 V CA 1.748 64.061 62.300 0.021 0.000 1.036 181 V CB -0.456 31.384 31.823 0.028 0.000 0.654 181 V HN 0.415 nan 8.190 nan 0.000 0.451 182 K N -0.586 119.851 120.400 0.062 0.000 1.985 182 K HA -0.240 4.081 4.320 0.002 0.000 0.210 182 K C 2.241 178.887 176.600 0.077 0.000 1.047 182 K CA 2.066 58.373 56.287 0.034 0.000 0.932 182 K CB -0.423 32.081 32.500 0.007 0.000 0.716 182 K HN 0.548 nan 8.250 nan 0.000 0.439 183 H N 0.642 119.770 119.070 0.097 0.000 2.352 183 H HA -0.046 4.512 4.556 0.002 0.000 0.299 183 H C 1.675 177.034 175.328 0.051 0.000 1.097 183 H CA 1.626 57.759 56.048 0.141 0.000 1.311 183 H CB 0.083 30.020 29.762 0.293 0.000 1.377 183 H HN 0.052 nan 8.280 nan 0.000 0.504 184 L N -0.843 120.389 121.223 0.015 0.000 2.463 184 L HA 0.107 4.449 4.340 0.002 0.000 0.219 184 L C 1.420 178.250 176.870 -0.068 0.000 1.088 184 L CA 0.272 55.072 54.840 -0.068 0.000 0.849 184 L CB 0.369 42.395 42.059 -0.056 0.000 1.012 184 L HN 0.252 nan 8.230 nan 0.000 0.468 185 L N -1.227 119.971 121.223 -0.041 0.000 2.781 185 L HA 0.374 4.715 4.340 0.002 0.000 0.245 185 L C 1.230 178.083 176.870 -0.028 0.000 1.118 185 L CA 0.402 55.224 54.840 -0.029 0.000 0.918 185 L CB 0.398 42.450 42.059 -0.012 0.000 1.246 185 L HN 0.295 nan 8.230 nan 0.000 0.526 186 G N 1.464 110.241 108.800 -0.038 0.000 2.176 186 G HA2 -0.258 3.703 3.960 0.002 0.000 0.252 186 G HA3 -0.258 3.703 3.960 0.002 0.000 0.252 186 G C 0.043 174.910 174.900 -0.055 0.000 1.024 186 G CA 0.425 45.495 45.100 -0.050 0.000 0.755 186 G HN 0.381 nan 8.290 nan 0.000 0.507 187 K N -0.797 119.577 120.400 -0.043 0.000 2.466 187 K HA 0.638 4.959 4.320 0.002 0.000 0.260 187 K C -0.010 176.564 176.600 -0.043 0.000 1.011 187 K CA -0.911 55.346 56.287 -0.051 0.000 0.871 187 K CB 1.567 34.066 32.500 -0.001 0.000 1.404 187 K HN 0.411 nan 8.250 nan 0.000 0.450 188 Q N 0.626 120.393 119.800 -0.055 0.000 2.399 188 Q HA 0.539 4.881 4.340 0.002 0.000 0.276 188 Q C -1.017 175.056 176.000 0.122 0.000 1.098 188 Q CA -1.004 54.798 55.803 -0.001 0.000 0.827 188 Q CB 1.300 30.000 28.738 -0.064 0.000 1.386 188 Q HN 0.384 nan 8.270 nan 0.000 0.443 189 L N 1.847 123.145 121.223 0.124 0.000 2.371 189 L HA 0.274 4.615 4.340 0.002 0.000 0.272 189 L C 0.085 177.031 176.870 0.127 0.000 1.124 189 L CA -0.772 54.128 54.840 0.101 0.000 0.816 189 L CB 0.422 42.507 42.059 0.043 0.000 1.129 189 L HN 0.575 nan 8.230 nan 0.000 0.448 190 L N 3.956 125.114 121.223 -0.108 0.000 2.593 190 L HA -0.095 4.247 4.340 0.002 0.000 0.287 190 L C 0.995 177.734 176.870 -0.218 0.000 1.243 190 L CA 0.682 55.231 54.840 -0.486 0.000 0.890 190 L CB -0.030 41.345 42.059 -1.139 0.000 1.134 190 L HN 0.719 nan 8.230 nan 0.000 0.502 191 K N 0.734 121.080 120.400 -0.092 0.000 2.706 191 K HA 0.172 4.493 4.320 0.002 0.000 0.203 191 K C -0.290 176.389 176.600 0.131 0.000 1.102 191 K CA -0.569 55.779 56.287 0.102 0.000 1.058 191 K CB 0.448 33.026 32.500 0.131 0.000 0.779 191 K HN 0.367 nan 8.250 nan 0.000 0.483 192 D N 3.084 123.601 120.400 0.195 0.000 2.342 192 D HA -0.009 4.632 4.640 0.002 0.000 0.260 192 D C 0.697 177.011 176.300 0.024 0.000 1.278 192 D CA 0.267 54.306 54.000 0.065 0.000 0.910 192 D CB 1.307 42.103 40.800 -0.007 0.000 1.079 192 D HN 0.311 nan 8.370 nan 0.000 0.496 193 K N 2.224 122.637 120.400 0.022 0.000 2.113 193 K HA -0.220 4.101 4.320 0.002 0.000 0.208 193 K C 1.713 178.287 176.600 -0.043 0.000 1.047 193 K CA 1.728 58.022 56.287 0.013 0.000 0.928 193 K CB 0.054 32.566 32.500 0.021 0.000 0.716 193 K HN 0.410 nan 8.250 nan 0.000 0.446 194 S N 0.141 115.791 115.700 -0.084 0.000 2.447 194 S HA -0.085 4.387 4.470 0.002 0.000 0.233 194 S C 1.850 176.307 174.600 -0.238 0.000 1.006 194 S CA 0.737 58.858 58.200 -0.132 0.000 0.957 194 S CB -0.212 62.914 63.200 -0.123 0.000 0.773 194 S HN 0.218 nan 8.310 nan 0.000 0.507 195 I N 1.688 122.065 120.570 -0.321 0.000 2.385 195 I HA 0.168 4.339 4.170 0.002 0.000 0.244 195 I C 2.799 178.651 176.117 -0.441 0.000 1.089 195 I CA 0.816 61.778 61.300 -0.563 0.000 1.410 195 I CB -1.309 36.073 38.000 -1.030 0.000 1.117 195 I HN 0.316 nan 8.210 nan 0.000 0.429 196 R N 0.298 120.691 120.500 -0.178 0.000 2.152 196 R HA -0.109 4.232 4.340 0.002 0.000 0.232 196 R C 1.143 177.571 176.300 0.213 0.000 1.117 196 R CA 1.260 57.458 56.100 0.163 0.000 0.981 196 R CB 0.028 30.445 30.300 0.195 0.000 0.870 196 R HN 0.351 nan 8.270 nan 0.000 0.451 197 C N 1.031 120.352 119.300 0.035 0.000 2.548 197 C HA 0.298 4.759 4.460 0.002 0.000 0.297 197 C C 0.552 175.497 174.990 -0.074 0.000 1.422 197 C CA -0.842 58.203 59.018 0.045 0.000 1.785 197 C CB -0.917 26.845 27.740 0.037 0.000 2.593 197 C HN 0.442 nan 8.230 nan 0.000 0.545 198 S N -0.031 115.486 115.700 -0.305 0.000 2.661 198 S HA 0.132 4.603 4.470 0.002 0.000 0.265 198 S C -0.065 174.283 174.600 -0.420 0.000 1.225 198 S CA -0.406 57.532 58.200 -0.436 0.000 0.986 198 S CB 0.326 63.134 63.200 -0.654 0.000 1.008 198 S HN 0.615 nan 8.310 nan 0.000 0.565 199 N N 0.258 118.785 118.700 -0.289 0.000 2.498 199 N HA 0.039 4.781 4.740 0.002 0.000 0.277 199 N C -0.244 175.200 175.510 -0.109 0.000 1.208 199 N CA -0.396 52.589 53.050 -0.108 0.000 1.029 199 N CB -0.103 38.355 38.487 -0.047 0.000 1.403 199 N HN 0.709 nan 8.380 nan 0.000 0.500 200 W N 1.314 122.625 121.300 0.018 0.000 2.468 200 W HA -0.134 4.527 4.660 0.002 0.000 0.262 200 W C 2.476 179.126 176.519 0.218 0.000 1.241 200 W CA 0.328 57.698 57.345 0.042 0.000 1.232 200 W CB 0.082 29.539 29.460 -0.005 0.000 1.124 200 W HN 0.552 nan 8.180 nan 0.000 0.597 201 S N -0.537 115.409 115.700 0.409 0.000 2.558 201 S HA 0.031 4.502 4.470 0.002 0.000 0.217 201 S C 0.975 175.773 174.600 0.329 0.000 0.975 201 S CA -0.055 58.388 58.200 0.405 0.000 0.912 201 S CB -0.093 63.272 63.200 0.275 0.000 0.776 201 S HN -0.076 nan 8.310 nan 0.000 0.526 202 K N 1.802 122.352 120.400 0.250 0.000 2.383 202 K HA 0.181 4.502 4.320 0.002 0.000 0.286 202 K C -1.244 175.527 176.600 0.286 0.000 1.051 202 K CA -0.437 55.959 56.287 0.181 0.000 0.974 202 K CB -0.099 32.428 32.500 0.046 0.000 0.968 202 K HN 0.358 nan 8.250 nan 0.000 0.475 203 F N 7.169 127.194 119.950 0.125 0.000 2.443 203 F HA 0.490 5.018 4.527 0.002 0.000 0.335 203 F C -1.890 173.938 175.800 0.047 0.000 1.104 203 F CA -1.960 56.121 58.000 0.135 0.000 1.013 203 F CB 1.081 40.077 39.000 -0.006 0.000 1.136 203 F HN 0.488 nan 8.300 nan 0.000 0.470 204 P HA 0.273 nan 4.420 nan 0.000 0.280 204 P C -1.215 175.869 177.300 -0.360 0.000 1.272 204 P CA -0.560 61.839 63.100 -1.169 0.000 0.819 204 P CB 1.376 32.312 31.700 -1.273 0.000 1.122 205 L N 1.021 122.101 121.223 -0.239 0.000 2.467 205 L HA 0.191 4.532 4.340 0.002 0.000 0.270 205 L C 1.400 178.064 176.870 -0.343 0.000 1.205 205 L CA 0.657 55.315 54.840 -0.304 0.000 0.828 205 L CB -0.217 41.573 42.059 -0.449 0.000 1.101 205 L HN 0.604 nan 8.230 nan 0.000 0.479 206 T N -1.170 113.198 114.554 -0.309 0.000 2.874 206 T HA 0.221 4.572 4.350 0.002 0.000 0.281 206 T C 0.967 175.519 174.700 -0.247 0.000 0.994 206 T CA -0.719 61.224 62.100 -0.262 0.000 1.015 206 T CB 0.843 69.558 68.868 -0.255 0.000 1.028 206 T HN 0.516 nan 8.240 nan 0.000 0.523 207 E N 0.729 120.816 120.200 -0.189 0.000 2.153 207 E HA -0.127 4.224 4.350 0.002 0.000 0.194 207 E C 1.690 178.223 176.600 -0.112 0.000 0.988 207 E CA 1.135 57.447 56.400 -0.147 0.000 0.811 207 E CB -0.269 29.366 29.700 -0.107 0.000 0.746 207 E HN 0.659 nan 8.360 nan 0.000 0.466 208 D N 0.840 121.160 120.400 -0.135 0.000 2.097 208 D HA -0.133 4.508 4.640 0.002 0.000 0.197 208 D C 2.043 178.279 176.300 -0.108 0.000 0.984 208 D CA 0.881 54.817 54.000 -0.106 0.000 0.826 208 D CB -0.172 40.498 40.800 -0.216 0.000 0.973 208 D HN 0.279 nan 8.370 nan 0.000 0.460 209 Q N 0.632 120.278 119.800 -0.256 0.000 2.077 209 Q HA -0.164 4.177 4.340 0.002 0.000 0.206 209 Q C 2.159 178.221 176.000 0.103 0.000 0.989 209 Q CA 1.251 56.911 55.803 -0.239 0.000 0.853 209 Q CB -0.042 28.385 28.738 -0.518 0.000 0.907 209 Q HN 0.273 nan 8.270 nan 0.000 0.418 210 K N 0.240 120.614 120.400 -0.044 0.000 2.057 210 K HA -0.175 4.146 4.320 0.002 0.000 0.207 210 K C 2.075 178.699 176.600 0.041 0.000 1.049 210 K CA 1.051 57.310 56.287 -0.047 0.000 0.931 210 K CB -0.199 32.190 32.500 -0.184 0.000 0.714 210 K HN 0.096 nan 8.250 nan 0.000 0.440 211 L N 0.084 121.353 121.223 0.077 0.000 2.027 211 L HA -0.145 4.196 4.340 0.002 0.000 0.206 211 L C 2.004 178.970 176.870 0.159 0.000 1.074 211 L CA 1.648 56.553 54.840 0.109 0.000 0.745 211 L CB -0.544 41.574 42.059 0.099 0.000 0.898 211 L HN 0.070 nan 8.230 nan 0.000 0.433 212 Y N 0.164 120.483 120.300 0.033 0.000 2.070 212 Y HA -0.242 4.309 4.550 0.002 0.000 0.280 212 Y C 2.644 178.566 175.900 0.036 0.000 1.148 212 Y CA 1.808 59.944 58.100 0.061 0.000 1.125 212 Y CB -1.243 37.297 38.460 0.134 0.000 0.975 212 Y HN 0.319 nan 8.280 nan 0.000 0.492 213 A N -0.211 122.746 122.820 0.227 0.000 1.908 213 A HA -0.156 4.165 4.320 0.002 0.000 0.218 213 A C 2.452 179.979 177.584 -0.095 0.000 1.181 213 A CA 2.055 54.062 52.037 -0.051 0.000 0.627 213 A CB -1.325 17.590 19.000 -0.142 0.000 0.818 213 A HN 0.434 nan 8.150 nan 0.000 0.445 214 A N -0.974 121.812 122.820 -0.057 0.000 1.877 214 A HA -0.084 4.237 4.320 0.002 0.000 0.216 214 A C 2.306 179.789 177.584 -0.169 0.000 1.186 214 A CA 2.294 54.242 52.037 -0.147 0.000 0.620 214 A CB -1.307 17.648 19.000 -0.075 0.000 0.822 214 A HN 0.439 nan 8.150 nan 0.000 0.443 215 T N 0.200 114.732 114.554 -0.036 0.000 2.788 215 T HA -0.120 4.231 4.350 0.002 0.000 0.268 215 T C 1.470 176.204 174.700 0.057 0.000 1.044 215 T CA 1.467 63.599 62.100 0.053 0.000 1.139 215 T CB -0.397 68.500 68.868 0.049 0.000 0.867 215 T HN 0.432 nan 8.240 nan 0.000 0.454 216 D N 1.372 121.760 120.400 -0.020 0.000 2.117 216 D HA -0.008 4.633 4.640 0.002 0.000 0.197 216 D C 2.334 178.608 176.300 -0.043 0.000 0.987 216 D CA 1.261 55.239 54.000 -0.037 0.000 0.829 216 D CB -0.393 40.356 40.800 -0.084 0.000 0.961 216 D HN 0.420 nan 8.370 nan 0.000 0.460 217 A N -0.174 122.594 122.820 -0.086 0.000 1.968 217 A HA -0.175 4.147 4.320 0.002 0.000 0.217 217 A C 2.116 179.696 177.584 -0.006 0.000 1.169 217 A CA 0.891 52.881 52.037 -0.078 0.000 0.638 217 A CB -0.818 18.092 19.000 -0.150 0.000 0.812 217 A HN 0.310 nan 8.150 nan 0.000 0.446 218 Y N 0.935 121.124 120.300 -0.185 0.000 2.145 218 Y HA -0.125 4.426 4.550 0.002 0.000 0.286 218 Y C 2.602 178.529 175.900 0.045 0.000 1.145 218 Y CA 1.194 59.204 58.100 -0.149 0.000 1.148 218 Y CB -0.754 37.544 38.460 -0.269 0.000 0.981 218 Y HN 0.299 nan 8.280 nan 0.000 0.507 219 A N 0.366 123.150 122.820 -0.059 0.000 1.892 219 A HA -0.178 4.143 4.320 0.002 0.000 0.218 219 A C 2.553 180.077 177.584 -0.099 0.000 1.188 219 A CA 2.059 54.018 52.037 -0.131 0.000 0.631 219 A CB -1.797 17.190 19.000 -0.022 0.000 0.822 219 A HN 0.626 nan 8.150 nan 0.000 0.447 220 G N -1.327 107.462 108.800 -0.018 0.000 2.469 220 G HA2 -0.276 3.686 3.960 0.002 0.000 0.219 220 G HA3 -0.276 3.686 3.960 0.002 0.000 0.219 220 G C 1.497 176.430 174.900 0.055 0.000 1.150 220 G CA 1.261 46.379 45.100 0.030 0.000 0.763 220 G HN 0.563 nan 8.290 nan 0.000 0.561 221 F N 1.113 121.017 119.950 -0.077 0.000 2.113 221 F HA 0.006 4.534 4.527 0.002 0.000 0.297 221 F C 2.426 178.183 175.800 -0.072 0.000 1.103 221 F CA 1.017 58.989 58.000 -0.047 0.000 1.248 221 F CB 0.026 38.999 39.000 -0.045 0.000 0.999 221 F HN 0.001 nan 8.300 nan 0.000 0.475 222 I N 0.663 121.126 120.570 -0.177 0.000 2.252 222 I HA -0.269 3.902 4.170 0.002 0.000 0.245 222 I C 2.504 178.474 176.117 -0.244 0.000 1.102 222 I CA 1.393 62.526 61.300 -0.277 0.000 1.385 222 I CB -1.227 36.549 38.000 -0.374 0.000 1.064 222 I HN 0.252 nan 8.210 nan 0.000 0.414 223 I N -0.140 120.317 120.570 -0.188 0.000 2.179 223 I HA -0.370 3.801 4.170 0.002 0.000 0.242 223 I C 2.725 178.728 176.117 -0.189 0.000 1.088 223 I CA 1.634 62.833 61.300 -0.169 0.000 1.357 223 I CB -0.556 37.364 38.000 -0.134 0.000 1.051 223 I HN 0.133 nan 8.210 nan 0.000 0.409 224 Y N 1.672 121.833 120.300 -0.231 0.000 2.114 224 Y HA -0.296 4.255 4.550 0.002 0.000 0.284 224 Y C 2.868 178.612 175.900 -0.260 0.000 1.143 224 Y CA 1.806 59.775 58.100 -0.219 0.000 1.135 224 Y CB -0.283 38.060 38.460 -0.195 0.000 0.980 224 Y HN -0.045 nan 8.280 nan 0.000 0.499 225 R N 0.528 120.892 120.500 -0.227 0.000 2.094 225 R HA -0.244 4.097 4.340 0.002 0.000 0.239 225 R C 1.941 178.092 176.300 -0.249 0.000 1.137 225 R CA 2.371 58.309 56.100 -0.269 0.000 0.943 225 R CB -0.640 29.400 30.300 -0.433 0.000 0.850 225 R HN 0.575 nan 8.270 nan 0.000 0.433 226 N N 0.093 118.654 118.700 -0.231 0.000 2.120 226 N HA -0.156 4.586 4.740 0.002 0.000 0.188 226 N C 1.983 177.369 175.510 -0.206 0.000 1.024 226 N CA 1.270 54.212 53.050 -0.180 0.000 0.852 226 N CB -0.109 38.290 38.487 -0.148 0.000 1.003 226 N HN 0.211 nan 8.380 nan 0.000 0.424 227 L N 1.139 122.194 121.223 -0.280 0.000 2.083 227 L HA -0.131 4.210 4.340 0.002 0.000 0.209 227 L C 2.623 179.299 176.870 -0.323 0.000 1.083 227 L CA 0.963 55.624 54.840 -0.298 0.000 0.752 227 L CB -0.335 41.505 42.059 -0.364 0.000 0.899 227 L HN 0.243 nan 8.230 nan 0.000 0.433 228 E N 0.615 120.547 120.200 -0.447 0.000 2.150 228 E HA -0.219 4.132 4.350 0.002 0.000 0.193 228 E C 2.118 178.607 176.600 -0.184 0.000 0.985 228 E CA 0.998 57.174 56.400 -0.373 0.000 0.814 228 E CB 0.035 29.462 29.700 -0.455 0.000 0.752 228 E HN 0.355 nan 8.360 nan 0.000 0.466 229 I N 1.057 121.535 120.570 -0.153 0.000 2.493 229 I HA -0.113 4.058 4.170 0.002 0.000 0.254 229 I C 0.846 176.918 176.117 -0.076 0.000 1.160 229 I CA 0.416 61.661 61.300 -0.091 0.000 1.445 229 I CB -0.039 37.916 38.000 -0.075 0.000 1.086 229 I HN -0.013 nan 8.210 nan 0.000 0.433 230 L N 1.309 122.477 121.223 -0.092 0.000 2.483 230 L HA 0.156 4.497 4.340 0.002 0.000 0.276 230 L C -0.078 176.759 176.870 -0.055 0.000 1.213 230 L CA 0.508 55.307 54.840 -0.068 0.000 0.843 230 L CB 0.067 42.081 42.059 -0.074 0.000 1.107 230 L HN 0.216 nan 8.230 nan 0.000 0.487 231 D N 0.000 120.378 120.400 -0.037 0.000 6.856 231 D HA 0.000 4.641 4.640 0.002 0.000 0.175 231 D CA 0.000 53.983 54.000 -0.028 0.000 0.868 231 D CB 0.000 40.784 40.800 -0.026 0.000 0.688 231 D HN 0.000 nan 8.370 nan 0.000 0.683