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 2bh0_1_A DATA FIRST_RESID 2 DATA SEQUENCE AYDDLHEGYA TYTGSGYSGG AFLLDPIPSD XEITAINPAD LNYGGVKAAL DATA SEQUENCE AGSYLEVEGP KGKTTVYVTD LYPEGARGAL DLSPNAFRKI GNXKDGKINI DATA SEQUENCE KWRVVKAPIT GNFTYRIKEG SSRWWAAIQV RNHKYPVXKX EYEKDGKWIN DATA SEQUENCE XEKXDYNHFV STNLGTGSLK VRXTDIRGKV VKDTIPKLPE SGTSKAYTVP DATA SEQUENCE GHVQFPE 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.644 177.584 0.100 0.000 1.274 2 A CA 0.000 52.094 52.037 0.096 0.000 0.836 2 A CB 0.000 19.103 19.000 0.172 0.000 0.831 3 Y N 0.098 120.420 120.300 0.038 0.000 2.395 3 Y HA 0.179 4.730 4.550 0.000 0.000 0.293 3 Y C 1.253 177.104 175.900 -0.081 0.000 1.123 3 Y CA 1.474 59.471 58.100 -0.173 0.000 1.227 3 Y CB -0.051 38.257 38.460 -0.254 0.000 1.012 3 Y HN 0.128 nan 8.280 nan 0.000 0.552 4 D N 0.546 120.385 120.400 -0.935 0.000 2.277 4 D HA -0.053 4.587 4.640 0.000 0.000 0.208 4 D C -0.171 175.919 176.300 -0.349 0.000 0.962 4 D CA 0.540 54.087 54.000 -0.755 0.000 0.865 4 D CB -0.438 39.948 40.800 -0.690 0.000 0.939 4 D HN 0.356 nan 8.370 nan 0.000 0.510 5 D N 0.343 120.564 120.400 -0.298 0.000 2.563 5 D HA -0.091 4.549 4.640 0.000 0.000 0.229 5 D C 0.281 176.368 176.300 -0.356 0.000 1.159 5 D CA 0.066 53.894 54.000 -0.287 0.000 0.869 5 D CB 0.546 41.171 40.800 -0.291 0.000 1.203 5 D HN 0.015 nan 8.370 nan 0.000 0.478 6 L N 3.468 124.501 121.223 -0.317 0.000 2.349 6 L HA 0.137 4.477 4.340 0.000 0.000 0.275 6 L C 0.066 176.631 176.870 -0.508 0.000 1.115 6 L CA 0.113 54.770 54.840 -0.305 0.000 0.820 6 L CB 0.610 42.560 42.059 -0.182 0.000 1.135 6 L HN 0.332 nan 8.230 nan 0.000 0.445 7 H N 3.749 122.471 119.070 -0.581 0.000 2.499 7 H HA 0.435 4.991 4.556 0.000 0.000 0.340 7 H C -0.912 174.095 175.328 -0.534 0.000 1.148 7 H CA -0.614 54.959 56.048 -0.791 0.000 1.215 7 H CB 1.741 30.388 29.762 -1.858 0.000 1.529 7 H HN 0.590 nan 8.280 nan 0.000 0.510 8 E N 0.716 120.813 120.200 -0.172 0.000 2.210 8 E HA 0.539 4.889 4.350 0.000 0.000 0.266 8 E C -0.513 176.139 176.600 0.086 0.000 0.883 8 E CA -0.722 55.666 56.400 -0.021 0.000 0.761 8 E CB 2.473 32.164 29.700 -0.015 0.000 1.156 8 E HN 0.866 nan 8.360 nan 0.000 0.412 9 G N 1.553 110.456 108.800 0.171 0.000 2.490 9 G HA2 0.295 4.255 3.960 0.000 0.000 0.308 9 G HA3 0.295 4.255 3.960 0.000 0.000 0.308 9 G C -1.899 173.133 174.900 0.219 0.000 1.286 9 G CA -0.725 44.482 45.100 0.178 0.000 0.825 9 G HN 0.428 nan 8.290 nan 0.000 0.479 10 Y N -1.339 119.089 120.300 0.212 0.000 2.602 10 Y HA 0.900 5.450 4.550 0.000 0.000 0.330 10 Y C 0.032 176.065 175.900 0.222 0.000 1.114 10 Y CA -1.464 56.752 58.100 0.193 0.000 1.182 10 Y CB 1.678 40.237 38.460 0.165 0.000 1.305 10 Y HN 1.137 nan 8.280 nan 0.000 0.502 11 A N 1.045 124.147 122.820 0.469 0.000 2.486 11 A HA 0.779 5.099 4.320 0.000 0.000 0.300 11 A C -0.510 177.423 177.584 0.582 0.000 1.048 11 A CA -0.146 52.133 52.037 0.403 0.000 0.696 11 A CB 1.134 20.296 19.000 0.270 0.000 1.278 11 A HN 1.185 nan 8.150 nan 0.000 0.405 12 T N -1.390 113.384 114.554 0.367 0.000 2.676 12 T HA 0.882 5.232 4.350 0.000 0.000 0.269 12 T C -0.551 174.121 174.700 -0.048 0.000 0.952 12 T CA -0.398 61.751 62.100 0.082 0.000 1.040 12 T CB 1.002 69.829 68.868 -0.068 0.000 1.352 12 T HN 1.528 nan 8.240 nan 0.000 0.554 13 Y N -2.003 118.093 120.300 -0.339 0.000 2.588 13 Y HA 0.855 5.405 4.550 0.000 0.000 0.343 13 Y C -0.732 175.040 175.900 -0.213 0.000 1.065 13 Y CA -1.093 56.835 58.100 -0.286 0.000 1.038 13 Y CB 1.488 39.687 38.460 -0.436 0.000 1.297 13 Y HN 0.938 nan 8.280 nan 0.000 0.467 14 T N -0.008 114.549 114.554 0.005 0.000 2.718 14 T HA 0.502 4.852 4.350 0.000 0.000 0.306 14 T C -0.162 174.579 174.700 0.068 0.000 1.485 14 T CA -0.417 61.672 62.100 -0.019 0.000 0.997 14 T CB 1.371 70.173 68.868 -0.109 0.000 1.504 14 T HN 1.137 nan 8.240 nan 0.000 0.497 15 G N 0.341 109.189 108.800 0.080 0.000 3.899 15 G HA2 0.338 4.298 3.960 0.000 0.000 0.293 15 G HA3 0.338 4.298 3.960 0.000 0.000 0.293 15 G C 0.890 175.887 174.900 0.162 0.000 1.054 15 G CA 0.200 45.409 45.100 0.182 0.000 0.846 15 G HN 0.692 nan 8.290 nan 0.000 0.525 16 S N -1.229 114.496 115.700 0.043 0.000 2.548 16 S HA 0.143 4.613 4.470 0.000 0.000 0.215 16 S C 2.000 176.568 174.600 -0.053 0.000 0.976 16 S CA 0.605 58.804 58.200 -0.002 0.000 0.908 16 S CB 0.604 63.775 63.200 -0.048 0.000 0.781 16 S HN 0.247 nan 8.310 nan 0.000 0.519 17 G N -0.055 108.668 108.800 -0.128 0.000 2.777 17 G HA2 0.118 4.078 3.960 0.000 0.000 0.211 17 G HA3 0.118 4.078 3.960 0.000 0.000 0.211 17 G C 0.797 175.550 174.900 -0.245 0.000 1.149 17 G CA -0.140 44.809 45.100 -0.251 0.000 0.785 17 G HN 0.548 nan 8.290 nan 0.000 0.536 18 Y N 0.712 120.983 120.300 -0.049 0.000 2.373 18 Y HA 0.198 4.748 4.550 0.000 0.000 0.293 18 Y C 1.545 177.437 175.900 -0.014 0.000 1.129 18 Y CA 1.008 59.097 58.100 -0.018 0.000 1.226 18 Y CB 0.364 38.821 38.460 -0.005 0.000 1.000 18 Y HN 0.188 nan 8.280 nan 0.000 0.549 19 S N -1.563 114.200 115.700 0.106 0.000 2.572 19 S HA 0.494 4.964 4.470 0.000 0.000 0.274 19 S C 0.276 174.884 174.600 0.012 0.000 1.150 19 S CA -0.205 58.030 58.200 0.059 0.000 0.944 19 S CB 1.191 64.431 63.200 0.068 0.000 1.071 19 S HN 0.628 nan 8.310 nan 0.000 0.479 20 G N 2.713 111.514 108.800 0.003 0.000 2.143 20 G HA2 -0.159 3.802 3.960 0.000 0.000 0.249 20 G HA3 -0.159 3.802 3.960 0.000 0.000 0.249 20 G C 0.707 175.576 174.900 -0.053 0.000 0.981 20 G CA 0.147 45.238 45.100 -0.015 0.000 0.665 20 G HN 1.387 nan 8.290 nan 0.000 0.528 21 G N -0.478 108.269 108.800 -0.088 0.000 2.484 21 G HA2 0.534 4.494 3.960 0.000 0.000 0.235 21 G HA3 0.534 4.494 3.960 0.000 0.000 0.235 21 G C 1.347 176.142 174.900 -0.175 0.000 1.282 21 G CA 0.796 45.782 45.100 -0.191 0.000 0.857 21 G HN 1.420 nan 8.290 nan 0.000 0.571 22 A N 1.597 124.236 122.820 -0.303 0.000 2.024 22 A HA -0.007 4.313 4.320 0.000 0.000 0.220 22 A C 1.610 179.277 177.584 0.138 0.000 1.164 22 A CA 1.168 53.118 52.037 -0.146 0.000 0.643 22 A CB -0.307 18.561 19.000 -0.221 0.000 0.806 22 A HN 0.551 nan 8.150 nan 0.000 0.451 23 F N -0.608 119.350 119.950 0.014 0.000 2.773 23 F HA 0.320 4.847 4.527 0.000 0.000 0.304 23 F C 0.711 176.563 175.800 0.087 0.000 1.129 23 F CA -0.973 57.046 58.000 0.033 0.000 1.378 23 F CB -1.154 37.809 39.000 -0.063 0.000 1.095 23 F HN 0.059 nan 8.300 nan 0.000 0.565 24 L N 0.261 121.624 121.223 0.233 0.000 3.739 24 L HA -0.289 4.052 4.340 0.000 0.000 0.442 24 L C 0.567 177.548 176.870 0.183 0.000 1.241 24 L CA 0.075 55.038 54.840 0.205 0.000 0.819 24 L CB -1.818 40.425 42.059 0.306 0.000 1.679 24 L HN 0.239 nan 8.230 nan 0.000 0.889 25 L N -0.901 120.396 121.223 0.125 0.000 2.628 25 L HA 0.165 4.505 4.340 0.000 0.000 0.229 25 L C 0.812 177.750 176.870 0.115 0.000 1.137 25 L CA -0.298 54.610 54.840 0.114 0.000 0.909 25 L CB -0.024 42.076 42.059 0.068 0.000 1.137 25 L HN 0.289 nan 8.230 nan 0.000 0.470 26 D N 1.981 122.439 120.400 0.096 0.000 2.400 26 D HA 0.106 4.746 4.640 0.000 0.000 0.238 26 D C -1.817 174.540 176.300 0.095 0.000 1.157 26 D CA -0.681 53.374 54.000 0.092 0.000 0.889 26 D CB 0.307 41.152 40.800 0.075 0.000 1.199 26 D HN 0.032 nan 8.370 nan 0.000 0.436 27 P HA 0.305 nan 4.420 nan 0.000 0.286 27 P C -0.825 176.545 177.300 0.116 0.000 1.261 27 P CA -0.504 62.651 63.100 0.092 0.000 0.821 27 P CB 1.116 32.861 31.700 0.075 0.000 1.013 28 I N 3.973 124.627 120.570 0.141 0.000 2.362 28 I HA 0.241 4.411 4.170 0.000 0.000 0.289 28 I C -1.943 174.299 176.117 0.208 0.000 0.994 28 I CA -2.897 58.516 61.300 0.188 0.000 1.158 28 I CB 0.900 39.018 38.000 0.197 0.000 1.315 28 I HN 0.221 nan 8.210 nan 0.000 0.451 29 P HA 0.031 nan 4.420 nan 0.000 0.261 29 P C 0.987 178.391 177.300 0.173 0.000 1.203 29 P CA 0.081 63.259 63.100 0.130 0.000 0.767 29 P CB 0.499 32.253 31.700 0.089 0.000 0.785 30 S N 1.783 117.513 115.700 0.050 0.000 2.444 30 S HA -0.201 4.269 4.470 0.000 0.000 0.244 30 S C 0.761 175.261 174.600 -0.168 0.000 1.025 30 S CA 1.095 59.193 58.200 -0.170 0.000 0.995 30 S CB -0.745 62.347 63.200 -0.180 0.000 0.781 30 S HN 0.669 nan 8.310 nan 0.000 0.496 34 I N -1.322 119.204 120.570 -0.073 0.000 3.264 34 I HA 0.898 5.068 4.170 0.000 0.000 0.309 34 I C -0.402 175.597 176.117 -0.197 0.000 1.099 34 I CA -0.742 60.450 61.300 -0.179 0.000 0.989 34 I CB 2.605 40.366 38.000 -0.399 0.000 1.250 34 I HN 0.368 nan 8.210 nan 0.000 0.478 35 T N 0.597 115.000 114.554 -0.252 0.000 2.840 35 T HA 0.705 5.055 4.350 0.000 0.000 0.317 35 T C -1.686 172.847 174.700 -0.277 0.000 1.401 35 T CA -0.265 61.690 62.100 -0.242 0.000 1.028 35 T CB 1.593 70.324 68.868 -0.227 0.000 1.317 35 T HN 1.083 nan 8.240 nan 0.000 0.495 36 A N 2.875 125.531 122.820 -0.273 0.000 2.324 36 A HA 0.870 5.190 4.320 0.000 0.000 0.330 36 A C -0.716 176.773 177.584 -0.158 0.000 1.165 36 A CA -0.760 51.129 52.037 -0.247 0.000 0.813 36 A CB 0.634 19.465 19.000 -0.283 0.000 1.197 36 A HN 0.911 nan 8.150 nan 0.000 0.484 37 I N 2.408 122.946 120.570 -0.053 0.000 2.569 37 I HA 0.297 4.467 4.170 0.000 0.000 0.296 37 I C -0.206 175.969 176.117 0.097 0.000 1.028 37 I CA -0.982 60.304 61.300 -0.023 0.000 1.082 37 I CB 1.542 39.491 38.000 -0.085 0.000 1.264 37 I HN 0.910 nan 8.210 nan 0.000 0.429 38 N N 8.259 127.009 118.700 0.082 0.000 2.374 38 N HA 0.036 4.776 4.740 0.000 0.000 0.241 38 N C -2.156 173.389 175.510 0.058 0.000 1.262 38 N CA -0.876 52.192 53.050 0.030 0.000 0.880 38 N CB 0.439 38.909 38.487 -0.028 0.000 1.105 38 N HN 0.419 nan 8.380 nan 0.000 0.438 39 P HA -0.169 nan 4.420 nan 0.000 0.217 39 P C 1.162 178.501 177.300 0.065 0.000 1.150 39 P CA 1.723 64.860 63.100 0.061 0.000 0.832 39 P CB 0.002 31.725 31.700 0.038 0.000 0.787 40 A N 0.999 123.855 122.820 0.060 0.000 1.858 40 A HA -0.195 4.125 4.320 0.000 0.000 0.216 40 A C 2.064 179.719 177.584 0.118 0.000 1.190 40 A CA 2.181 54.264 52.037 0.077 0.000 0.617 40 A CB -1.371 17.672 19.000 0.072 0.000 0.827 40 A HN 0.090 nan 8.150 nan 0.000 0.443 41 D N -0.283 120.203 120.400 0.144 0.000 2.224 41 D HA -0.072 4.568 4.640 0.000 0.000 0.205 41 D C 1.923 178.329 176.300 0.178 0.000 0.965 41 D CA 0.444 54.562 54.000 0.198 0.000 0.852 41 D CB -0.316 40.634 40.800 0.250 0.000 0.947 41 D HN 0.385 nan 8.370 nan 0.000 0.494 42 L N 0.958 122.255 121.223 0.124 0.000 1.970 42 L HA -0.132 4.208 4.340 0.000 0.000 0.212 42 L C 0.238 177.154 176.870 0.076 0.000 1.071 42 L CA 1.305 56.197 54.840 0.087 0.000 0.751 42 L CB -0.171 41.950 42.059 0.102 0.000 0.889 42 L HN -0.042 nan 8.230 nan 0.000 0.432 43 N N 0.359 119.106 118.700 0.079 0.000 3.178 43 N HA -0.001 4.739 4.740 0.000 0.000 0.300 43 N C -0.701 174.875 175.510 0.111 0.000 1.242 43 N CA 0.056 53.142 53.050 0.061 0.000 1.192 43 N CB -0.412 38.092 38.487 0.028 0.000 1.463 43 N HN 0.271 nan 8.380 nan 0.000 0.539 44 Y N 0.336 120.651 120.300 0.025 0.000 2.304 44 Y HA 0.354 4.904 4.550 0.000 0.000 0.327 44 Y C 1.500 177.417 175.900 0.028 0.000 1.209 44 Y CA 0.433 58.563 58.100 0.050 0.000 1.299 44 Y CB 0.834 39.346 38.460 0.086 0.000 1.249 44 Y HN 0.589 nan 8.280 nan 0.000 0.519 45 G N 2.783 111.182 108.800 -0.667 0.000 2.187 45 G HA2 -0.148 3.812 3.960 0.000 0.000 0.261 45 G HA3 -0.148 3.812 3.960 0.000 0.000 0.261 45 G C 1.013 175.806 174.900 -0.179 0.000 1.000 45 G CA 0.783 45.602 45.100 -0.468 0.000 0.718 45 G HN 2.139 nan 8.290 nan 0.000 0.519 46 G N -2.922 105.805 108.800 -0.123 0.000 2.179 46 G HA2 -0.064 3.896 3.960 0.000 0.000 0.260 46 G HA3 -0.064 3.896 3.960 0.000 0.000 0.260 46 G C 0.425 175.304 174.900 -0.035 0.000 0.977 46 G CA 0.646 45.709 45.100 -0.063 0.000 0.641 46 G HN 1.674 nan 8.290 nan 0.000 0.533 47 V N 1.189 121.089 119.914 -0.024 0.000 2.406 47 V HA 0.394 4.514 4.120 0.000 0.000 0.272 47 V C 0.865 176.928 176.094 -0.052 0.000 1.043 47 V CA -0.649 61.637 62.300 -0.024 0.000 0.915 47 V CB 1.417 33.245 31.823 0.007 0.000 0.988 47 V HN 0.336 nan 8.190 nan 0.000 0.466 48 K N 3.723 124.069 120.400 -0.091 0.000 2.451 48 K HA 0.395 4.716 4.320 0.000 0.000 0.280 48 K C 0.971 177.450 176.600 -0.202 0.000 1.020 48 K CA 0.900 57.117 56.287 -0.118 0.000 1.008 48 K CB 0.374 32.799 32.500 -0.124 0.000 0.917 48 K HN 1.107 nan 8.250 nan 0.000 0.478 49 A N 2.425 125.125 122.820 -0.200 0.000 2.822 49 A HA -0.281 4.039 4.320 0.000 0.000 0.287 49 A C 1.464 178.860 177.584 -0.313 0.000 1.479 49 A CA 1.053 52.867 52.037 -0.372 0.000 0.779 49 A CB -2.174 16.516 19.000 -0.516 0.000 1.022 49 A HN 0.879 nan 8.150 nan 0.000 0.532 50 A N -0.769 121.964 122.820 -0.145 0.000 1.908 50 A HA 0.048 4.368 4.320 0.000 0.000 0.218 50 A C 1.744 179.298 177.584 -0.049 0.000 1.181 50 A CA 1.737 53.746 52.037 -0.047 0.000 0.627 50 A CB -0.311 18.748 19.000 0.099 0.000 0.818 50 A HN 1.126 nan 8.150 nan 0.000 0.445 51 L N -0.424 120.761 121.223 -0.064 0.000 2.611 51 L HA 0.235 4.575 4.340 0.000 0.000 0.229 51 L C 1.074 177.865 176.870 -0.132 0.000 1.137 51 L CA -0.195 54.621 54.840 -0.039 0.000 0.901 51 L CB -0.519 41.549 42.059 0.014 0.000 1.098 51 L HN 0.365 nan 8.230 nan 0.000 0.456 52 A N 0.317 122.924 122.820 -0.355 0.000 2.520 52 A HA 0.410 4.730 4.320 0.000 0.000 0.245 52 A C 1.449 178.929 177.584 -0.173 0.000 1.072 52 A CA 0.745 52.410 52.037 -0.621 0.000 0.761 52 A CB -0.088 18.199 19.000 -1.189 0.000 1.004 52 A HN 0.589 nan 8.150 nan 0.000 0.499 53 G N 1.705 110.422 108.800 -0.139 0.000 2.162 53 G HA2 -0.207 3.753 3.960 0.000 0.000 0.260 53 G HA3 -0.207 3.753 3.960 0.000 0.000 0.260 53 G C 0.625 175.552 174.900 0.046 0.000 0.976 53 G CA 1.054 46.116 45.100 -0.063 0.000 0.655 53 G HN 2.102 nan 8.290 nan 0.000 0.533 54 S N -0.885 114.841 115.700 0.044 0.000 2.681 54 S HA 0.770 5.240 4.470 0.000 0.000 0.270 54 S C -0.335 174.271 174.600 0.009 0.000 1.209 54 S CA -0.627 57.667 58.200 0.156 0.000 0.988 54 S CB 1.423 64.716 63.200 0.155 0.000 1.006 54 S HN 0.480 nan 8.310 nan 0.000 0.558 55 Y N -0.282 120.086 120.300 0.113 0.000 2.376 55 Y HA 0.610 5.160 4.550 0.000 0.000 0.340 55 Y C -0.274 175.680 175.900 0.090 0.000 0.965 55 Y CA -0.885 57.272 58.100 0.096 0.000 1.078 55 Y CB 1.539 40.029 38.460 0.050 0.000 1.193 55 Y HN 0.531 nan 8.280 nan 0.000 0.452 56 L N 2.676 124.006 121.223 0.178 0.000 2.346 56 L HA 0.532 4.872 4.340 0.000 0.000 0.274 56 L C -0.266 176.708 176.870 0.173 0.000 1.007 56 L CA -0.939 54.007 54.840 0.178 0.000 0.818 56 L CB 2.085 44.167 42.059 0.039 0.000 1.284 56 L HN 0.554 nan 8.230 nan 0.000 0.424 57 E N 2.224 122.549 120.200 0.209 0.000 2.109 57 E HA 0.430 4.780 4.350 0.000 0.000 0.278 57 E C -1.479 175.238 176.600 0.195 0.000 0.954 57 E CA -0.541 55.955 56.400 0.161 0.000 0.779 57 E CB 1.608 31.388 29.700 0.133 0.000 1.093 57 E HN 0.335 nan 8.360 nan 0.000 0.401 58 V N 4.059 124.056 119.914 0.139 0.000 2.483 58 V HA 0.363 4.483 4.120 0.000 0.000 0.295 58 V C -0.074 176.076 176.094 0.093 0.000 1.035 58 V CA -0.728 61.661 62.300 0.149 0.000 0.896 58 V CB 1.603 33.467 31.823 0.067 0.000 0.986 58 V HN 0.685 nan 8.190 nan 0.000 0.447 59 E N 2.218 122.480 120.200 0.104 0.000 2.199 59 E HA 0.674 5.024 4.350 0.000 0.000 0.265 59 E C -0.242 176.377 176.600 0.032 0.000 0.882 59 E CA -0.382 56.050 56.400 0.053 0.000 0.759 59 E CB 1.933 31.665 29.700 0.054 0.000 1.148 59 E HN 0.873 nan 8.360 nan 0.000 0.412 60 G N 2.737 111.528 108.800 -0.015 0.000 3.013 60 G HA2 0.372 4.332 3.960 0.000 0.000 0.278 60 G HA3 0.372 4.332 3.960 0.000 0.000 0.278 60 G C -1.919 172.961 174.900 -0.033 0.000 1.353 60 G CA -1.208 43.865 45.100 -0.045 0.000 1.043 60 G HN 0.473 nan 8.290 nan 0.000 0.523 61 P HA -0.022 nan 4.420 nan 0.000 0.231 61 P C 0.729 178.017 177.300 -0.020 0.000 1.158 61 P CA 1.082 64.172 63.100 -0.016 0.000 0.763 61 P CB 0.395 32.092 31.700 -0.006 0.000 0.805 62 K N -1.376 119.001 120.400 -0.038 0.000 2.425 62 K HA 0.346 4.666 4.320 0.000 0.000 0.201 62 K C 1.011 177.596 176.600 -0.024 0.000 1.128 62 K CA 0.433 56.702 56.287 -0.030 0.000 1.000 62 K CB 1.169 33.645 32.500 -0.040 0.000 0.961 62 K HN 0.166 nan 8.250 nan 0.000 0.555 63 G N 0.535 109.319 108.800 -0.026 0.000 2.351 63 G HA2 0.113 4.073 3.960 0.000 0.000 0.279 63 G HA3 0.113 4.073 3.960 0.000 0.000 0.279 63 G C -1.807 173.088 174.900 -0.008 0.000 1.297 63 G CA -0.877 44.216 45.100 -0.013 0.000 0.886 63 G HN -0.075 nan 8.290 nan 0.000 0.493 64 K N -0.850 119.552 120.400 0.003 0.000 2.350 64 K HA 0.831 5.151 4.320 0.000 0.000 0.241 64 K C -1.062 175.549 176.600 0.018 0.000 0.994 64 K CA -0.687 55.610 56.287 0.017 0.000 0.839 64 K CB 2.345 34.862 32.500 0.029 0.000 1.244 64 K HN 0.708 nan 8.250 nan 0.000 0.443 65 T N -0.136 114.437 114.554 0.032 0.000 2.830 65 T HA 0.278 4.628 4.350 0.000 0.000 0.322 65 T C -1.600 173.135 174.700 0.059 0.000 1.501 65 T CA -0.490 61.633 62.100 0.037 0.000 1.036 65 T CB 1.711 70.595 68.868 0.027 0.000 1.379 65 T HN 0.472 nan 8.240 nan 0.000 0.493 66 T N 2.310 116.908 114.554 0.074 0.000 2.824 66 T HA 0.687 5.037 4.350 0.000 0.000 0.280 66 T C -0.124 174.654 174.700 0.130 0.000 0.995 66 T CA -0.559 61.610 62.100 0.114 0.000 1.009 66 T CB 1.056 70.001 68.868 0.129 0.000 0.955 66 T HN 0.814 nan 8.240 nan 0.000 0.452 67 V N 0.981 120.965 119.914 0.116 0.000 2.864 67 V HA 0.685 4.805 4.120 0.000 0.000 0.314 67 V C -1.338 174.762 176.094 0.011 0.000 1.073 67 V CA -1.263 61.074 62.300 0.061 0.000 0.956 67 V CB 1.620 33.425 31.823 -0.030 0.000 1.023 67 V HN 0.740 nan 8.190 nan 0.000 0.435 68 Y N 2.708 122.843 120.300 -0.275 0.000 2.341 68 Y HA 0.638 5.188 4.550 0.000 0.000 0.340 68 Y C -0.037 175.632 175.900 -0.385 0.000 0.997 68 Y CA -1.456 56.276 58.100 -0.614 0.000 1.149 68 Y CB 1.402 39.541 38.460 -0.535 0.000 1.171 68 Y HN 0.585 nan 8.280 nan 0.000 0.494 69 V N 7.365 126.977 119.914 -0.504 0.000 2.364 69 V HA 0.055 4.175 4.120 0.000 0.000 0.252 69 V C 0.974 176.802 176.094 -0.444 0.000 1.075 69 V CA 0.993 63.075 62.300 -0.363 0.000 1.033 69 V CB -0.264 31.459 31.823 -0.167 0.000 1.116 69 V HN 0.972 nan 8.190 nan 0.000 0.488 70 T N -0.739 113.539 114.554 -0.459 0.000 3.001 70 T HA 0.201 4.552 4.350 0.000 0.000 0.251 70 T C 0.261 174.641 174.700 -0.533 0.000 1.040 70 T CA 0.079 61.919 62.100 -0.432 0.000 0.985 70 T CB 0.490 69.080 68.868 -0.464 0.000 1.011 70 T HN 0.538 nan 8.240 nan 0.000 0.509 71 D N -0.263 119.710 120.400 -0.710 0.000 2.626 71 D HA 0.524 5.164 4.640 0.000 0.000 0.278 71 D C -1.736 174.032 176.300 -0.886 0.000 1.211 71 D CA -0.849 52.537 54.000 -1.022 0.000 0.903 71 D CB 2.080 42.566 40.800 -0.523 0.000 1.408 71 D HN 0.160 nan 8.370 nan 0.000 0.454 72 L N 1.721 122.539 121.223 -0.676 0.000 2.325 72 L HA 0.466 4.807 4.340 0.000 0.000 0.279 72 L C -1.195 175.655 176.870 -0.034 0.000 1.054 72 L CA -0.519 54.203 54.840 -0.198 0.000 0.804 72 L CB 1.084 43.100 42.059 -0.070 0.000 1.200 72 L HN 0.348 nan 8.230 nan 0.000 0.436 73 Y N 6.936 127.177 120.300 -0.098 0.000 2.804 73 Y HA 0.463 5.013 4.550 0.000 0.000 0.330 73 Y C -2.275 173.605 175.900 -0.034 0.000 1.092 73 Y CA -3.722 54.333 58.100 -0.075 0.000 1.315 73 Y CB -0.351 38.064 38.460 -0.076 0.000 1.188 73 Y HN 0.496 nan 8.280 nan 0.000 0.512 74 P HA -0.094 nan 4.420 nan 0.000 0.258 74 P C -0.016 177.245 177.300 -0.064 0.000 1.172 74 P CA 0.919 64.038 63.100 0.032 0.000 0.762 74 P CB 0.673 32.402 31.700 0.048 0.000 0.764 75 E N -0.375 119.772 120.200 -0.088 0.000 3.628 75 E HA -0.162 4.188 4.350 0.000 0.000 0.309 75 E C 0.867 177.330 176.600 -0.228 0.000 0.839 75 E CA 1.413 57.746 56.400 -0.112 0.000 1.123 75 E CB -2.234 27.425 29.700 -0.068 0.000 1.568 75 E HN 0.755 nan 8.360 nan 0.000 0.440 76 G N 0.400 108.942 108.800 -0.430 0.000 2.491 76 G HA2 0.469 4.429 3.960 0.000 0.000 0.242 76 G HA3 0.469 4.429 3.960 0.000 0.000 0.242 76 G C 0.365 175.103 174.900 -0.270 0.000 1.266 76 G CA 0.272 44.968 45.100 -0.673 0.000 0.844 76 G HN 0.341 nan 8.290 nan 0.000 0.571 77 A N 2.049 124.768 122.820 -0.169 0.000 2.257 77 A HA 0.622 4.942 4.320 0.000 0.000 0.289 77 A C 0.910 178.467 177.584 -0.045 0.000 1.095 77 A CA -0.631 51.382 52.037 -0.039 0.000 0.836 77 A CB 0.481 19.538 19.000 0.095 0.000 1.111 77 A HN 0.741 nan 8.150 nan 0.000 0.497 78 R N -0.654 119.862 120.500 0.027 0.000 2.640 78 R HA 0.300 4.640 4.340 0.000 0.000 0.270 78 R C 1.387 177.744 176.300 0.095 0.000 1.024 78 R CA 1.487 57.634 56.100 0.078 0.000 1.085 78 R CB 0.038 30.394 30.300 0.094 0.000 0.963 78 R HN 1.499 nan 8.270 nan 0.000 0.426 79 G N 1.126 110.059 108.800 0.221 0.000 2.245 79 G HA2 -0.359 3.601 3.960 0.000 0.000 0.264 79 G HA3 -0.359 3.601 3.960 0.000 0.000 0.264 79 G C 0.199 175.265 174.900 0.278 0.000 0.985 79 G CA 0.186 45.507 45.100 0.367 0.000 0.625 79 G HN 0.872 nan 8.290 nan 0.000 0.536 80 A N 0.095 122.871 122.820 -0.074 0.000 2.440 80 A HA 0.711 5.031 4.320 0.000 0.000 0.251 80 A C -0.233 177.317 177.584 -0.056 0.000 1.089 80 A CA 0.404 52.228 52.037 -0.356 0.000 0.779 80 A CB 0.746 19.340 19.000 -0.676 0.000 1.022 80 A HN 0.973 nan 8.150 nan 0.000 0.492 81 L N 1.586 122.781 121.223 -0.047 0.000 2.388 81 L HA 0.507 4.847 4.340 0.000 0.000 0.264 81 L C -0.878 175.903 176.870 -0.148 0.000 0.998 81 L CA -0.242 54.529 54.840 -0.116 0.000 0.817 81 L CB 2.260 44.134 42.059 -0.309 0.000 1.338 81 L HN 0.722 nan 8.230 nan 0.000 0.414 82 D N 2.259 122.442 120.400 -0.361 0.000 2.432 82 D HA 0.416 5.056 4.640 0.000 0.000 0.265 82 D C -0.552 175.614 176.300 -0.223 0.000 1.160 82 D CA -0.212 53.505 54.000 -0.472 0.000 0.911 82 D CB 0.274 40.509 40.800 -0.943 0.000 1.052 82 D HN 0.288 nan 8.370 nan 0.000 0.508 83 L N 0.911 122.117 121.223 -0.028 0.000 2.472 83 L HA 0.327 4.668 4.340 0.000 0.000 0.260 83 L C 1.204 178.121 176.870 0.079 0.000 1.209 83 L CA -0.647 54.220 54.840 0.046 0.000 0.817 83 L CB 0.533 42.709 42.059 0.195 0.000 1.106 83 L HN 0.289 nan 8.230 nan 0.000 0.479 84 S N -0.240 115.498 115.700 0.064 0.000 2.632 84 S HA 0.304 4.774 4.470 0.000 0.000 0.271 84 S C -1.994 172.706 174.600 0.166 0.000 1.260 84 S CA -1.238 57.036 58.200 0.124 0.000 1.010 84 S CB 1.339 64.621 63.200 0.137 0.000 0.965 84 S HN 0.375 nan 8.310 nan 0.000 0.534 85 P HA -0.232 nan 4.420 nan 0.000 0.217 85 P C 1.270 178.600 177.300 0.050 0.000 1.162 85 P CA 1.846 64.956 63.100 0.017 0.000 0.901 85 P CB -0.284 31.418 31.700 0.003 0.000 0.793 86 N N -0.174 118.575 118.700 0.082 0.000 2.205 86 N HA -0.154 4.586 4.740 0.000 0.000 0.186 86 N C 1.511 177.068 175.510 0.077 0.000 1.015 86 N CA 2.102 55.194 53.050 0.071 0.000 0.862 86 N CB -1.431 37.105 38.487 0.082 0.000 0.986 86 N HN 0.141 nan 8.380 nan 0.000 0.429 87 A N -0.016 122.866 122.820 0.103 0.000 1.878 87 A HA 0.126 4.446 4.320 0.000 0.000 0.213 87 A C 2.068 179.704 177.584 0.087 0.000 1.192 87 A CA 0.523 52.610 52.037 0.083 0.000 0.619 87 A CB -1.057 17.990 19.000 0.077 0.000 0.837 87 A HN 0.242 nan 8.150 nan 0.000 0.446 88 F N 0.532 120.473 119.950 -0.017 0.000 2.095 88 F HA -0.171 4.357 4.527 0.000 0.000 0.298 88 F C 2.413 178.178 175.800 -0.059 0.000 1.104 88 F CA 1.996 59.980 58.000 -0.026 0.000 1.232 88 F CB -0.119 38.850 39.000 -0.051 0.000 0.987 88 F HN 0.113 nan 8.300 nan 0.000 0.475 89 R N 0.263 120.849 120.500 0.144 0.000 2.159 89 R HA -0.174 4.166 4.340 0.000 0.000 0.237 89 R C 1.957 178.255 176.300 -0.003 0.000 1.131 89 R CA 1.560 57.693 56.100 0.055 0.000 0.982 89 R CB -0.100 30.212 30.300 0.019 0.000 0.868 89 R HN 0.304 nan 8.270 nan 0.000 0.453 90 K N -0.151 120.241 120.400 -0.014 0.000 2.305 90 K HA -0.001 4.319 4.320 0.000 0.000 0.199 90 K C 1.695 178.263 176.600 -0.053 0.000 1.047 90 K CA 0.925 57.198 56.287 -0.023 0.000 0.976 90 K CB 0.312 32.810 32.500 -0.004 0.000 0.765 90 K HN 0.355 nan 8.250 nan 0.000 0.474 91 I N -4.137 116.365 120.570 -0.113 0.000 4.154 91 I HA 0.344 4.514 4.170 0.000 0.000 0.334 91 I C 0.477 176.469 176.117 -0.207 0.000 1.371 91 I CA -0.535 60.683 61.300 -0.136 0.000 1.110 91 I CB 1.104 39.024 38.000 -0.133 0.000 1.085 91 I HN -0.067 nan 8.210 nan 0.000 0.398 92 G N 0.720 109.363 108.800 -0.261 0.000 2.548 92 G HA2 0.278 4.238 3.960 0.000 0.000 0.301 92 G HA3 0.278 4.238 3.960 0.000 0.000 0.301 92 G C -2.157 172.695 174.900 -0.081 0.000 1.349 92 G CA -0.776 44.172 45.100 -0.253 0.000 0.792 92 G HN 0.217 nan 8.290 nan 0.000 0.481 96 D N 0.004 120.520 120.400 0.193 0.000 2.347 96 D HA 0.157 4.797 4.640 0.000 0.000 0.213 96 D C 1.463 177.877 176.300 0.190 0.000 0.985 96 D CA 1.342 55.453 54.000 0.184 0.000 0.879 96 D CB 0.414 41.341 40.800 0.211 0.000 0.919 96 D HN 0.366 nan 8.370 nan 0.000 0.526 97 G N 0.796 109.728 108.800 0.220 0.000 2.746 97 G HA2 -0.360 3.600 3.960 0.000 0.000 0.236 97 G HA3 -0.360 3.600 3.960 0.000 0.000 0.236 97 G C 0.652 175.613 174.900 0.101 0.000 1.172 97 G CA 0.965 46.122 45.100 0.094 0.000 0.736 97 G HN 0.481 nan 8.290 nan 0.000 0.519 98 K N 0.407 120.947 120.400 0.234 0.000 2.525 98 K HA 0.662 4.982 4.320 0.000 0.000 0.254 98 K C -0.524 176.282 176.600 0.344 0.000 0.934 98 K CA -0.841 55.623 56.287 0.295 0.000 0.802 98 K CB 1.543 34.109 32.500 0.109 0.000 1.295 98 K HN 0.735 nan 8.250 nan 0.000 0.433 99 I N -0.558 120.250 120.570 0.397 0.000 2.934 99 I HA 0.489 4.659 4.170 0.000 0.000 0.306 99 I C -0.925 175.320 176.117 0.214 0.000 1.110 99 I CA -1.156 60.280 61.300 0.226 0.000 1.019 99 I CB 2.233 40.266 38.000 0.056 0.000 1.227 99 I HN 0.514 nan 8.210 nan 0.000 0.434 100 N N 3.430 122.221 118.700 0.152 0.000 2.529 100 N HA 0.650 5.390 4.740 0.000 0.000 0.278 100 N C -0.768 174.817 175.510 0.125 0.000 1.146 100 N CA -0.516 52.629 53.050 0.159 0.000 0.980 100 N CB 1.492 40.050 38.487 0.118 0.000 1.124 100 N HN 0.554 nan 8.380 nan 0.000 0.458 101 I N -2.197 118.470 120.570 0.161 0.000 3.174 101 I HA 0.595 4.765 4.170 0.000 0.000 0.313 101 I C -1.323 174.908 176.117 0.190 0.000 1.155 101 I CA -1.003 60.396 61.300 0.165 0.000 0.977 101 I CB 2.340 40.461 38.000 0.203 0.000 1.248 101 I HN 0.225 nan 8.210 nan 0.000 0.453 102 K N 3.218 123.733 120.400 0.192 0.000 2.565 102 K HA 0.455 4.775 4.320 0.000 0.000 0.249 102 K C -1.853 174.882 176.600 0.225 0.000 0.958 102 K CA -0.603 55.758 56.287 0.122 0.000 0.806 102 K CB 1.918 34.446 32.500 0.045 0.000 1.194 102 K HN 0.726 nan 8.250 nan 0.000 0.434 103 W N 1.836 123.183 121.300 0.079 0.000 3.032 103 W HA 0.690 5.350 4.660 0.000 0.000 0.341 103 W C -1.029 175.566 176.519 0.127 0.000 1.202 103 W CA -1.125 56.266 57.345 0.076 0.000 1.132 103 W CB 1.022 30.512 29.460 0.049 0.000 1.465 103 W HN 0.637 nan 8.180 nan 0.000 0.576 104 R N -0.394 120.363 120.500 0.428 0.000 2.663 104 R HA 0.572 4.912 4.340 0.000 0.000 0.267 104 R C -1.861 174.651 176.300 0.353 0.000 1.038 104 R CA -0.966 55.303 56.100 0.282 0.000 0.886 104 R CB 1.395 31.742 30.300 0.079 0.000 1.249 104 R HN 0.196 nan 8.270 nan 0.000 0.463 105 V N 2.108 122.212 119.914 0.316 0.000 2.572 105 V HA 0.296 4.417 4.120 0.000 0.000 0.291 105 V C -0.018 176.244 176.094 0.279 0.000 1.039 105 V CA -0.077 62.419 62.300 0.327 0.000 1.055 105 V CB 1.106 33.168 31.823 0.399 0.000 0.969 105 V HN 0.519 nan 8.190 nan 0.000 0.482 106 V N 4.030 124.091 119.914 0.245 0.000 3.040 106 V HA 0.410 4.530 4.120 0.000 0.000 0.312 106 V C 0.080 176.202 176.094 0.047 0.000 1.115 106 V CA -1.361 61.040 62.300 0.168 0.000 0.998 106 V CB 2.120 34.017 31.823 0.123 0.000 1.042 106 V HN 0.852 nan 8.190 nan 0.000 0.433 107 K N 2.041 122.392 120.400 -0.082 0.000 2.484 107 K HA 0.316 4.636 4.320 0.000 0.000 0.280 107 K C 0.235 176.629 176.600 -0.344 0.000 1.013 107 K CA 0.067 56.090 56.287 -0.440 0.000 1.029 107 K CB 0.606 32.935 32.500 -0.284 0.000 0.902 107 K HN 0.936 nan 8.250 nan 0.000 0.481 108 A N 6.570 129.125 122.820 -0.440 0.000 2.522 108 A HA 0.156 4.476 4.320 0.000 0.000 0.256 108 A C -1.898 175.343 177.584 -0.571 0.000 1.086 108 A CA -1.110 50.536 52.037 -0.652 0.000 0.763 108 A CB -0.121 18.589 19.000 -0.484 0.000 1.024 108 A HN 0.618 nan 8.150 nan 0.000 0.502 109 P HA 0.162 nan 4.420 nan 0.000 0.232 109 P C -0.456 176.643 177.300 -0.335 0.000 1.738 109 P CA 0.427 63.302 63.100 -0.375 0.000 0.948 109 P CB -0.923 30.600 31.700 -0.295 0.000 1.943 110 I N -1.821 118.571 120.570 -0.297 0.000 3.264 110 I HA 0.772 4.942 4.170 0.000 0.000 0.309 110 I C -0.128 175.914 176.117 -0.125 0.000 1.099 110 I CA -1.177 60.000 61.300 -0.205 0.000 0.989 110 I CB 2.231 40.111 38.000 -0.200 0.000 1.250 110 I HN -0.121 nan 8.210 nan 0.000 0.478 111 T N -1.264 113.234 114.554 -0.093 0.000 2.896 111 T HA 0.834 5.184 4.350 0.000 0.000 0.297 111 T C -0.063 174.603 174.700 -0.058 0.000 1.108 111 T CA -0.192 61.869 62.100 -0.066 0.000 1.004 111 T CB 1.311 70.147 68.868 -0.055 0.000 1.159 111 T HN 2.070 nan 8.240 nan 0.000 0.499 112 G N 1.718 110.485 108.800 -0.055 0.000 2.631 112 G HA2 -0.011 3.950 3.960 0.000 0.000 0.504 112 G HA3 -0.011 3.950 3.960 0.000 0.000 0.504 112 G C -1.112 173.736 174.900 -0.087 0.000 1.306 112 G CA -0.691 44.374 45.100 -0.058 0.000 0.897 112 G HN 0.966 nan 8.290 nan 0.000 0.520 113 N N -0.974 117.662 118.700 -0.105 0.000 2.604 113 N HA 0.644 5.384 4.740 0.000 0.000 0.297 113 N C 0.633 176.078 175.510 -0.108 0.000 1.266 113 N CA -0.568 52.364 53.050 -0.198 0.000 0.961 113 N CB 0.372 38.736 38.487 -0.205 0.000 1.166 113 N HN 0.434 nan 8.380 nan 0.000 0.601 114 F N 0.362 120.161 119.950 -0.253 0.000 2.532 114 F HA 0.079 4.606 4.527 0.000 0.000 0.323 114 F C 1.009 176.500 175.800 -0.514 0.000 1.234 114 F CA 0.072 57.830 58.000 -0.403 0.000 1.323 114 F CB 0.567 39.206 39.000 -0.602 0.000 1.183 114 F HN 0.013 nan 8.300 nan 0.000 0.589 115 T N 0.862 115.196 114.554 -0.367 0.000 2.991 115 T HA 0.344 4.694 4.350 0.000 0.000 0.303 115 T C -1.420 173.009 174.700 -0.451 0.000 1.015 115 T CA -0.638 61.253 62.100 -0.349 0.000 1.007 115 T CB 0.763 69.555 68.868 -0.127 0.000 1.034 115 T HN 0.210 nan 8.240 nan 0.000 0.446 116 Y N 1.573 121.867 120.300 -0.010 0.000 2.361 116 Y HA 0.653 5.203 4.550 0.000 0.000 0.332 116 Y C 0.699 176.559 175.900 -0.066 0.000 1.101 116 Y CA -1.131 56.940 58.100 -0.049 0.000 1.137 116 Y CB 1.249 39.678 38.460 -0.051 0.000 1.207 116 Y HN 0.349 nan 8.280 nan 0.000 0.463 117 R N 3.555 124.082 120.500 0.045 0.000 2.437 117 R HA 0.512 4.852 4.340 0.000 0.000 0.310 117 R C -1.687 174.601 176.300 -0.020 0.000 0.955 117 R CA -0.655 55.442 56.100 -0.005 0.000 0.851 117 R CB 0.694 31.012 30.300 0.030 0.000 1.161 117 R HN 0.624 nan 8.270 nan 0.000 0.446 118 I N 4.565 124.994 120.570 -0.236 0.000 2.312 118 I HA 0.234 4.404 4.170 0.000 0.000 0.290 118 I C 0.470 176.520 176.117 -0.112 0.000 1.008 118 I CA -0.576 60.553 61.300 -0.285 0.000 1.226 118 I CB 0.975 38.487 38.000 -0.814 0.000 1.371 118 I HN 0.607 nan 8.210 nan 0.000 0.468 119 K N 4.480 124.923 120.400 0.073 0.000 2.319 119 K HA 0.084 4.404 4.320 0.000 0.000 0.265 119 K C 0.003 176.671 176.600 0.114 0.000 1.000 119 K CA -0.327 55.997 56.287 0.062 0.000 0.943 119 K CB 0.776 33.244 32.500 -0.053 0.000 0.950 119 K HN 0.465 nan 8.250 nan 0.000 0.485 120 E N 0.754 121.019 120.200 0.109 0.000 2.437 120 E HA 0.139 4.489 4.350 0.000 0.000 0.263 120 E C 0.911 177.624 176.600 0.189 0.000 1.030 120 E CA 0.782 57.264 56.400 0.136 0.000 0.934 120 E CB 0.280 30.027 29.700 0.079 0.000 0.943 120 E HN 0.775 nan 8.360 nan 0.000 0.444 121 G N 1.436 110.351 108.800 0.192 0.000 2.176 121 G HA2 -0.305 3.655 3.960 0.000 0.000 0.253 121 G HA3 -0.305 3.655 3.960 0.000 0.000 0.253 121 G C 0.265 175.417 174.900 0.420 0.000 0.979 121 G CA 0.242 45.469 45.100 0.212 0.000 0.641 121 G HN 0.495 nan 8.290 nan 0.000 0.530 122 S N 0.293 116.228 115.700 0.391 0.000 2.584 122 S HA 0.792 5.262 4.470 0.000 0.000 0.273 122 S C 0.477 175.217 174.600 0.235 0.000 1.311 122 S CA 0.549 58.940 58.200 0.319 0.000 1.034 122 S CB 1.681 64.953 63.200 0.120 0.000 0.939 122 S HN 1.786 nan 8.310 nan 0.000 0.513 123 S N 1.754 117.555 115.700 0.168 0.000 2.694 123 S HA 0.332 4.802 4.470 0.000 0.000 0.273 123 S C 0.472 175.027 174.600 -0.075 0.000 1.180 123 S CA -1.089 57.162 58.200 0.084 0.000 0.864 123 S CB 0.585 63.901 63.200 0.193 0.000 1.198 123 S HN 0.717 nan 8.310 nan 0.000 0.499 124 R N -0.427 119.908 120.500 -0.275 0.000 2.237 124 R HA 0.105 4.445 4.340 0.000 0.000 0.219 124 R C 1.041 177.027 176.300 -0.523 0.000 1.080 124 R CA 1.170 56.972 56.100 -0.496 0.000 0.995 124 R CB -0.537 29.335 30.300 -0.714 0.000 0.875 124 R HN 0.703 nan 8.270 nan 0.000 0.462 125 W N -0.134 121.203 121.300 0.062 0.000 2.539 125 W HA 0.152 4.812 4.660 0.000 0.000 0.281 125 W C 0.347 176.977 176.519 0.184 0.000 1.220 125 W CA -0.590 56.818 57.345 0.106 0.000 1.332 125 W CB 0.216 29.747 29.460 0.119 0.000 1.095 125 W HN 0.071 nan 8.180 nan 0.000 0.571 126 W N 0.234 121.637 121.300 0.173 0.000 3.405 126 W HA 0.594 5.254 4.660 0.000 0.000 0.329 126 W C -1.517 175.038 176.519 0.061 0.000 1.142 126 W CA -1.190 56.223 57.345 0.112 0.000 1.235 126 W CB 0.752 30.290 29.460 0.130 0.000 1.341 126 W HN -0.169 nan 8.180 nan 0.000 0.481 127 A N 3.610 125.886 122.820 -0.905 0.000 2.515 127 A HA 0.932 5.252 4.320 0.000 0.000 0.298 127 A C -1.617 175.358 177.584 -1.014 0.000 1.059 127 A CA -0.487 51.068 52.037 -0.804 0.000 0.698 127 A CB 1.451 20.220 19.000 -0.385 0.000 1.289 127 A HN 1.397 nan 8.150 nan 0.000 0.404 128 A N 1.859 124.279 122.820 -0.667 0.000 2.311 128 A HA 0.737 5.057 4.320 0.000 0.000 0.306 128 A C -0.843 176.802 177.584 0.102 0.000 1.189 128 A CA -0.262 51.640 52.037 -0.226 0.000 0.791 128 A CB 0.201 19.199 19.000 -0.004 0.000 1.172 128 A HN 0.727 nan 8.150 nan 0.000 0.481 129 I N 2.041 122.697 120.570 0.144 0.000 2.436 129 I HA 0.353 4.523 4.170 0.000 0.000 0.289 129 I C 0.025 176.209 176.117 0.112 0.000 1.010 129 I CA -0.356 61.021 61.300 0.128 0.000 1.098 129 I CB 1.975 39.978 38.000 0.005 0.000 1.266 129 I HN 0.786 nan 8.210 nan 0.000 0.434 130 Q N 5.302 125.027 119.800 -0.126 0.000 2.245 130 Q HA 0.603 4.944 4.340 0.000 0.000 0.256 130 Q C -1.590 174.380 176.000 -0.050 0.000 0.942 130 Q CA -0.692 54.922 55.803 -0.315 0.000 0.896 130 Q CB 2.367 30.549 28.738 -0.926 0.000 1.272 130 Q HN 0.511 nan 8.270 nan 0.000 0.442 131 V N 4.329 124.234 119.914 -0.016 0.000 2.398 131 V HA 0.530 4.650 4.120 0.000 0.000 0.286 131 V C -0.210 175.890 176.094 0.011 0.000 1.026 131 V CA -0.524 61.719 62.300 -0.095 0.000 0.868 131 V CB 1.451 33.103 31.823 -0.284 0.000 0.982 131 V HN 0.784 nan 8.190 nan 0.000 0.443 132 R N 2.980 123.446 120.500 -0.056 0.000 2.803 132 R HA 0.483 4.823 4.340 0.000 0.000 0.276 132 R C 0.223 176.528 176.300 0.010 0.000 0.978 132 R CA -0.818 55.298 56.100 0.027 0.000 0.939 132 R CB 1.234 31.536 30.300 0.002 0.000 1.179 132 R HN 0.849 nan 8.270 nan 0.000 0.472 133 N N 1.793 120.476 118.700 -0.028 0.000 2.726 133 N HA -0.184 4.556 4.740 0.000 0.000 0.253 133 N C -1.569 174.031 175.510 0.149 0.000 1.059 133 N CA 0.326 53.373 53.050 -0.005 0.000 0.701 133 N CB -0.757 37.736 38.487 0.010 0.000 0.899 133 N HN 0.639 nan 8.380 nan 0.000 0.548 134 H N -0.868 118.324 119.070 0.204 0.000 2.466 134 H HA 0.443 4.999 4.556 0.000 0.000 0.338 134 H C 0.813 176.339 175.328 0.329 0.000 1.091 134 H CA -0.999 55.262 56.048 0.355 0.000 1.207 134 H CB 1.245 31.113 29.762 0.176 0.000 1.466 134 H HN -0.145 nan 8.280 nan 0.000 0.493 135 K N 1.967 122.637 120.400 0.450 0.000 2.103 135 K HA -0.090 4.231 4.320 0.000 0.000 0.207 135 K C -0.409 176.129 176.600 -0.103 0.000 1.048 135 K CA 1.336 57.691 56.287 0.114 0.000 0.930 135 K CB -0.081 32.528 32.500 0.182 0.000 0.716 135 K HN 0.581 nan 8.250 nan 0.000 0.444 136 Y N -0.515 120.060 120.300 0.457 0.000 2.605 136 Y HA 0.270 4.820 4.550 0.000 0.000 0.343 136 Y C -2.218 173.871 175.900 0.315 0.000 1.036 136 Y CA -2.935 55.309 58.100 0.240 0.000 1.065 136 Y CB 1.334 39.755 38.460 -0.066 0.000 1.288 136 Y HN -0.113 nan 8.280 nan 0.000 0.481 137 P HA 0.023 nan 4.420 nan 0.000 0.265 137 P C -0.345 176.941 177.300 -0.023 0.000 1.193 137 P CA 0.329 63.529 63.100 0.166 0.000 0.765 137 P CB 0.968 32.721 31.700 0.088 0.000 0.823 143 Y N -1.008 119.396 120.300 0.173 0.000 2.536 143 Y HA 0.674 5.225 4.550 0.000 0.000 0.347 143 Y C -0.591 175.150 175.900 -0.266 0.000 1.000 143 Y CA -1.157 56.949 58.100 0.010 0.000 1.051 143 Y CB 1.449 39.860 38.460 -0.080 0.000 1.259 143 Y HN 0.524 nan 8.280 nan 0.000 0.468 144 E N 2.881 122.759 120.200 -0.536 0.000 2.249 144 E HA 0.398 4.748 4.350 0.000 0.000 0.280 144 E C -1.416 174.964 176.600 -0.367 0.000 1.016 144 E CA -0.891 54.969 56.400 -0.900 0.000 0.830 144 E CB 1.061 29.976 29.700 -1.309 0.000 1.081 144 E HN 0.709 nan 8.360 nan 0.000 0.395 145 K N 3.849 124.039 120.400 -0.350 0.000 2.565 145 K HA 0.128 4.448 4.320 0.000 0.000 0.251 145 K C -1.379 175.123 176.600 -0.164 0.000 0.956 145 K CA -0.546 55.646 56.287 -0.158 0.000 0.809 145 K CB 0.984 33.472 32.500 -0.021 0.000 1.267 145 K HN 0.589 nan 8.250 nan 0.000 0.438 146 D N 3.178 123.505 120.400 -0.121 0.000 2.686 146 D HA -0.189 4.451 4.640 0.000 0.000 0.235 146 D C 0.652 176.886 176.300 -0.110 0.000 1.160 146 D CA 1.951 55.896 54.000 -0.092 0.000 0.645 146 D CB -1.191 39.574 40.800 -0.058 0.000 1.039 146 D HN 1.102 nan 8.370 nan 0.000 0.423 147 G N -1.141 107.567 108.800 -0.154 0.000 2.166 147 G HA2 -0.362 3.598 3.960 0.000 0.000 0.260 147 G HA3 -0.362 3.598 3.960 0.000 0.000 0.260 147 G C 0.267 175.074 174.900 -0.156 0.000 0.986 147 G CA 0.868 45.883 45.100 -0.142 0.000 0.683 147 G HN 0.400 nan 8.290 nan 0.000 0.527 148 K N -1.160 119.103 120.400 -0.228 0.000 2.328 148 K HA 0.555 4.875 4.320 0.000 0.000 0.246 148 K C -0.952 175.432 176.600 -0.359 0.000 0.955 148 K CA -1.119 55.062 56.287 -0.176 0.000 0.817 148 K CB 1.260 33.698 32.500 -0.102 0.000 1.208 148 K HN 0.157 nan 8.250 nan 0.000 0.432 149 W N 2.838 124.058 121.300 -0.133 0.000 2.283 149 W HA 0.433 5.093 4.660 0.000 0.000 0.317 149 W C 0.119 176.481 176.519 -0.262 0.000 1.042 149 W CA -0.380 56.852 57.345 -0.188 0.000 1.348 149 W CB 0.345 29.731 29.460 -0.124 0.000 1.216 149 W HN 0.267 nan 8.180 nan 0.000 0.404 150 I N 3.705 124.067 120.570 -0.347 0.000 2.395 150 I HA 0.084 4.254 4.170 0.000 0.000 0.289 150 I C 0.688 176.629 176.117 -0.293 0.000 1.023 150 I CA -0.393 60.648 61.300 -0.432 0.000 1.350 150 I CB 0.548 38.041 38.000 -0.846 0.000 1.409 150 I HN 0.394 nan 8.210 nan 0.000 0.507 157 Y N 1.499 121.864 120.300 0.107 0.000 2.596 157 Y HA 0.414 4.964 4.550 0.000 0.000 0.316 157 Y C 0.538 176.581 175.900 0.237 0.000 1.156 157 Y CA -0.043 58.168 58.100 0.186 0.000 1.300 157 Y CB -1.009 37.520 38.460 0.114 0.000 1.130 157 Y HN -0.087 nan 8.280 nan 0.000 0.518 158 N N 1.531 120.197 118.700 -0.057 0.000 2.727 158 N HA -0.263 4.477 4.740 0.000 0.000 0.249 158 N C -1.189 174.236 175.510 -0.141 0.000 1.048 158 N CA 0.488 53.432 53.050 -0.177 0.000 0.714 158 N CB -0.958 37.473 38.487 -0.094 0.000 0.959 158 N HN 0.731 nan 8.380 nan 0.000 0.544 159 H N -0.467 118.375 119.070 -0.379 0.000 2.851 159 H HA 0.257 4.813 4.556 0.000 0.000 0.372 159 H C -0.871 174.222 175.328 -0.393 0.000 1.158 159 H CA -0.500 55.421 56.048 -0.212 0.000 1.159 159 H CB 0.938 30.733 29.762 0.055 0.000 1.757 159 H HN -0.004 nan 8.280 nan 0.000 0.546 160 F N 1.784 121.722 119.950 -0.020 0.000 2.410 160 F HA 0.268 4.796 4.527 0.000 0.000 0.349 160 F C 0.369 176.126 175.800 -0.071 0.000 1.117 160 F CA -0.467 57.500 58.000 -0.055 0.000 1.104 160 F CB 1.064 40.038 39.000 -0.043 0.000 1.122 160 F HN 0.063 nan 8.300 nan 0.000 0.483 161 V N 2.150 122.096 119.914 0.054 0.000 2.881 161 V HA 0.790 4.910 4.120 0.000 0.000 0.316 161 V C -0.275 175.801 176.094 -0.030 0.000 1.070 161 V CA -0.573 61.679 62.300 -0.080 0.000 0.976 161 V CB 1.973 33.794 31.823 -0.004 0.000 1.038 161 V HN 0.790 nan 8.190 nan 0.000 0.446 162 S N 0.691 116.289 115.700 -0.170 0.000 2.627 162 S HA 0.676 5.146 4.470 0.000 0.000 0.268 162 S C -0.788 173.756 174.600 -0.093 0.000 1.130 162 S CA -0.000 58.191 58.200 -0.015 0.000 0.819 162 S CB 2.062 65.362 63.200 0.166 0.000 1.100 162 S HN 1.185 nan 8.310 nan 0.000 0.465 163 T N 0.270 114.873 114.554 0.083 0.000 2.924 163 T HA 0.624 4.974 4.350 0.000 0.000 0.291 163 T C -0.045 174.735 174.700 0.132 0.000 1.045 163 T CA -0.447 61.739 62.100 0.142 0.000 1.015 163 T CB 1.155 70.176 68.868 0.254 0.000 1.103 163 T HN 0.967 nan 8.240 nan 0.000 0.496 164 N N 0.682 119.469 118.700 0.145 0.000 2.671 164 N HA -0.132 4.608 4.740 0.000 0.000 0.261 164 N C 0.460 175.959 175.510 -0.019 0.000 1.053 164 N CA -0.240 52.867 53.050 0.095 0.000 0.732 164 N CB -0.398 38.199 38.487 0.182 0.000 0.887 164 N HN 0.562 nan 8.380 nan 0.000 0.546 165 L N 0.175 121.260 121.223 -0.230 0.000 2.362 165 L HA 0.053 4.393 4.340 0.000 0.000 0.219 165 L C 1.897 178.614 176.870 -0.254 0.000 1.134 165 L CA 2.178 56.728 54.840 -0.482 0.000 0.807 165 L CB -1.863 39.816 42.059 -0.632 0.000 0.927 165 L HN 0.776 nan 8.230 nan 0.000 0.447 166 G N -0.718 107.951 108.800 -0.219 0.000 2.428 166 G HA2 -0.162 3.798 3.960 0.000 0.000 0.202 166 G HA3 -0.162 3.798 3.960 0.000 0.000 0.202 166 G C -0.362 174.402 174.900 -0.227 0.000 1.247 166 G CA -0.157 44.844 45.100 -0.165 0.000 1.020 166 G HN 0.144 nan 8.290 nan 0.000 0.529 167 T N -0.894 113.565 114.554 -0.158 0.000 2.901 167 T HA 0.824 5.174 4.350 0.000 0.000 0.293 167 T C 0.702 175.338 174.700 -0.107 0.000 1.084 167 T CA 1.753 63.765 62.100 -0.147 0.000 1.008 167 T CB 1.006 69.804 68.868 -0.117 0.000 1.170 167 T HN 2.851 nan 8.240 nan 0.000 0.509 168 G N 1.979 110.724 108.800 -0.091 0.000 2.741 168 G HA2 -0.097 3.863 3.960 0.000 0.000 0.222 168 G HA3 -0.097 3.863 3.960 0.000 0.000 0.222 168 G C -0.024 174.835 174.900 -0.069 0.000 1.364 168 G CA -0.149 44.911 45.100 -0.066 0.000 0.866 168 G HN 1.814 nan 8.290 nan 0.000 0.555 169 S N -0.581 115.089 115.700 -0.050 0.000 2.572 169 S HA 0.549 5.019 4.470 0.000 0.000 0.279 169 S C 0.544 175.106 174.600 -0.063 0.000 1.341 169 S CA -0.506 57.668 58.200 -0.044 0.000 1.043 169 S CB 1.305 64.493 63.200 -0.020 0.000 0.887 169 S HN 0.939 nan 8.310 nan 0.000 0.516 170 L N 1.804 122.982 121.223 -0.075 0.000 2.292 170 L HA 0.423 4.763 4.340 0.000 0.000 0.284 170 L C 0.179 177.014 176.870 -0.059 0.000 1.065 170 L CA -0.592 54.194 54.840 -0.090 0.000 0.806 170 L CB 1.387 43.363 42.059 -0.139 0.000 1.175 170 L HN 0.788 nan 8.230 nan 0.000 0.431 171 K N 3.973 124.344 120.400 -0.048 0.000 2.263 171 K HA 0.477 4.797 4.320 0.000 0.000 0.272 171 K C -0.934 175.725 176.600 0.097 0.000 1.033 171 K CA -0.491 55.797 56.287 0.002 0.000 0.884 171 K CB 1.076 33.530 32.500 -0.077 0.000 1.107 171 K HN 0.354 nan 8.250 nan 0.000 0.460 172 V N 1.395 121.414 119.914 0.175 0.000 2.960 172 V HA 0.753 4.873 4.120 0.000 0.000 0.315 172 V C -0.509 175.757 176.094 0.286 0.000 1.087 172 V CA -1.037 61.413 62.300 0.250 0.000 0.982 172 V CB 1.742 33.563 31.823 -0.003 0.000 1.039 172 V HN 0.882 nan 8.190 nan 0.000 0.437 176 D N 1.153 121.234 120.400 -0.531 0.000 2.511 176 D HA 0.370 5.010 4.640 0.000 0.000 0.276 176 D C 1.334 177.386 176.300 -0.413 0.000 1.220 176 D CA -1.054 52.501 54.000 -0.741 0.000 1.077 176 D CB 0.508 40.448 40.800 -1.433 0.000 1.126 176 D HN 0.475 nan 8.370 nan 0.000 0.583 177 I N -0.780 119.543 120.570 -0.412 0.000 2.756 177 I HA -0.130 4.040 4.170 0.000 0.000 0.262 177 I C 1.672 177.518 176.117 -0.451 0.000 1.225 177 I CA 0.641 61.712 61.300 -0.380 0.000 1.472 177 I CB -0.082 37.606 38.000 -0.520 0.000 1.094 177 I HN 0.342 nan 8.210 nan 0.000 0.454 178 R N -0.038 120.153 120.500 -0.515 0.000 2.427 178 R HA 0.321 4.661 4.340 0.000 0.000 0.262 178 R C 1.172 177.336 176.300 -0.228 0.000 0.943 178 R CA 0.686 56.575 56.100 -0.352 0.000 1.081 178 R CB 0.135 30.197 30.300 -0.398 0.000 1.166 178 R HN 0.257 nan 8.270 nan 0.000 0.534 179 G N 1.553 110.218 108.800 -0.225 0.000 2.179 179 G HA2 -0.248 3.712 3.960 0.000 0.000 0.260 179 G HA3 -0.248 3.712 3.960 0.000 0.000 0.260 179 G C -0.184 174.624 174.900 -0.152 0.000 0.977 179 G CA -0.114 44.894 45.100 -0.154 0.000 0.641 179 G HN 0.203 nan 8.290 nan 0.000 0.533 180 K N 0.735 121.005 120.400 -0.216 0.000 2.379 180 K HA 0.505 4.825 4.320 0.000 0.000 0.284 180 K C 0.429 177.010 176.600 -0.032 0.000 1.044 180 K CA -0.139 56.068 56.287 -0.134 0.000 0.974 180 K CB 1.806 34.204 32.500 -0.169 0.000 0.962 180 K HN 0.167 nan 8.250 nan 0.000 0.474 181 V N 3.018 122.952 119.914 0.034 0.000 2.630 181 V HA 0.499 4.619 4.120 0.000 0.000 0.305 181 V C -0.055 176.119 176.094 0.132 0.000 1.046 181 V CA -0.885 61.462 62.300 0.079 0.000 0.934 181 V CB 2.136 33.932 31.823 -0.045 0.000 1.003 181 V HN 0.430 nan 8.190 nan 0.000 0.451 182 V N 3.467 123.473 119.914 0.154 0.000 2.932 182 V HA 0.494 4.614 4.120 0.000 0.000 0.307 182 V C -0.538 175.586 176.094 0.051 0.000 1.147 182 V CA -1.042 61.311 62.300 0.088 0.000 0.951 182 V CB 2.318 34.178 31.823 0.063 0.000 1.031 182 V HN 0.850 nan 8.190 nan 0.000 0.426 183 K N 2.028 122.446 120.400 0.031 0.000 2.208 183 K HA 0.787 5.107 4.320 0.000 0.000 0.247 183 K C -1.207 175.454 176.600 0.102 0.000 0.953 183 K CA -0.754 55.571 56.287 0.063 0.000 0.837 183 K CB 2.048 34.585 32.500 0.061 0.000 1.131 183 K HN 0.745 nan 8.250 nan 0.000 0.431 184 D N -0.565 119.917 120.400 0.137 0.000 2.692 184 D HA 0.394 5.034 4.640 0.000 0.000 0.303 184 D C -1.650 174.717 176.300 0.111 0.000 1.278 184 D CA -0.221 53.869 54.000 0.149 0.000 0.852 184 D CB 2.292 43.226 40.800 0.223 0.000 1.375 184 D HN 0.398 nan 8.370 nan 0.000 0.453 185 T N 0.985 115.609 114.554 0.117 0.000 3.011 185 T HA 0.577 4.927 4.350 0.000 0.000 0.303 185 T C -0.365 174.370 174.700 0.058 0.000 0.997 185 T CA -0.616 61.520 62.100 0.061 0.000 1.007 185 T CB 0.532 69.441 68.868 0.067 0.000 1.017 185 T HN 0.395 nan 8.240 nan 0.000 0.443 186 I N 0.876 121.419 120.570 -0.044 0.000 2.648 186 I HA 0.758 4.928 4.170 0.000 0.000 0.304 186 I C -2.518 173.600 176.117 0.001 0.000 1.009 186 I CA -3.170 58.110 61.300 -0.033 0.000 1.114 186 I CB 1.865 39.750 38.000 -0.191 0.000 1.293 186 I HN 0.282 nan 8.210 nan 0.000 0.449 187 P HA -0.008 nan 4.420 nan 0.000 0.270 187 P C -0.912 176.396 177.300 0.013 0.000 1.221 187 P CA -0.149 62.975 63.100 0.041 0.000 0.788 187 P CB 0.399 32.141 31.700 0.070 0.000 0.904 188 K N 1.466 121.863 120.400 -0.005 0.000 2.440 188 K HA 0.153 4.473 4.320 0.000 0.000 0.270 188 K C -0.288 176.306 176.600 -0.010 0.000 0.980 188 K CA -0.328 55.940 56.287 -0.033 0.000 0.953 188 K CB -0.051 32.422 32.500 -0.044 0.000 0.925 188 K HN 0.311 nan 8.250 nan 0.000 0.497 189 L N 2.906 124.101 121.223 -0.047 0.000 2.375 189 L HA 0.348 4.689 4.340 0.000 0.000 0.271 189 L C -1.688 175.170 176.870 -0.020 0.000 1.107 189 L CA -2.453 52.378 54.840 -0.014 0.000 0.806 189 L CB 0.947 42.953 42.059 -0.088 0.000 1.146 189 L HN 0.747 nan 8.230 nan 0.000 0.447 190 P HA -0.023 nan 4.420 nan 0.000 0.271 190 P C -0.301 177.008 177.300 0.015 0.000 1.233 190 P CA -0.188 62.930 63.100 0.029 0.000 0.789 190 P CB 0.807 32.547 31.700 0.067 0.000 0.951 191 E N -0.861 119.367 120.200 0.047 0.000 2.476 191 E HA 0.132 4.482 4.350 0.000 0.000 0.191 191 E C -0.026 176.721 176.600 0.245 0.000 1.064 191 E CA 0.245 56.709 56.400 0.106 0.000 0.866 191 E CB 0.022 29.792 29.700 0.117 0.000 0.952 191 E HN 0.277 nan 8.360 nan 0.000 0.492 192 S N -1.374 114.445 115.700 0.199 0.000 2.542 192 S HA 0.513 4.983 4.470 0.000 0.000 0.276 192 S C -0.383 174.330 174.600 0.189 0.000 1.148 192 S CA -0.461 57.872 58.200 0.222 0.000 0.886 192 S CB 1.013 64.303 63.200 0.150 0.000 1.109 192 S HN 0.174 nan 8.310 nan 0.000 0.458 193 G N 3.397 112.322 108.800 0.208 0.000 2.178 193 G HA2 0.313 4.274 3.960 0.000 0.000 0.244 193 G HA3 0.313 4.274 3.960 0.000 0.000 0.244 193 G C 0.475 175.468 174.900 0.156 0.000 1.213 193 G CA 0.585 45.805 45.100 0.199 0.000 0.912 193 G HN 0.942 nan 8.290 nan 0.000 0.474 194 T N 0.687 115.349 114.554 0.179 0.000 2.898 194 T HA 0.288 4.638 4.350 0.000 0.000 0.301 194 T C 1.582 176.359 174.700 0.129 0.000 1.049 194 T CA -0.038 62.158 62.100 0.159 0.000 1.095 194 T CB 1.440 70.451 68.868 0.239 0.000 0.976 194 T HN 0.330 nan 8.240 nan 0.000 0.539 195 S N 1.415 117.175 115.700 0.099 0.000 2.395 195 S HA 0.071 4.541 4.470 0.000 0.000 0.225 195 S C 0.597 175.247 174.600 0.084 0.000 1.027 195 S CA 0.634 58.878 58.200 0.074 0.000 0.965 195 S CB -0.171 63.061 63.200 0.053 0.000 0.812 195 S HN 0.686 nan 8.310 nan 0.000 0.482 196 K N 0.478 120.947 120.400 0.114 0.000 2.375 196 K HA 0.700 5.020 4.320 0.000 0.000 0.249 196 K C -0.809 175.913 176.600 0.203 0.000 0.942 196 K CA -0.669 55.694 56.287 0.126 0.000 0.806 196 K CB 2.009 34.572 32.500 0.105 0.000 1.227 196 K HN 0.155 nan 8.250 nan 0.000 0.430 197 A N 1.713 124.633 122.820 0.167 0.000 2.366 197 A HA 0.468 4.788 4.320 0.000 0.000 0.249 197 A C -0.851 176.881 177.584 0.247 0.000 1.084 197 A CA 0.164 52.298 52.037 0.162 0.000 0.794 197 A CB -0.164 18.897 19.000 0.102 0.000 1.034 197 A HN 0.733 nan 8.150 nan 0.000 0.491 198 Y N -1.684 118.675 120.300 0.098 0.000 2.638 198 Y HA 0.715 5.266 4.550 0.000 0.000 0.335 198 Y C -0.109 175.848 175.900 0.096 0.000 1.155 198 Y CA -0.567 57.584 58.100 0.084 0.000 1.046 198 Y CB 0.832 39.333 38.460 0.069 0.000 1.303 198 Y HN 0.771 nan 8.280 nan 0.000 0.460 199 T N -0.429 114.257 114.554 0.220 0.000 2.940 199 T HA 0.825 5.175 4.350 0.000 0.000 0.288 199 T C -1.256 173.573 174.700 0.215 0.000 1.033 199 T CA -0.808 61.370 62.100 0.130 0.000 1.033 199 T CB 1.696 70.622 68.868 0.097 0.000 1.079 199 T HN 0.741 nan 8.240 nan 0.000 0.496 200 V N 3.363 123.378 119.914 0.167 0.000 2.686 200 V HA 0.509 4.629 4.120 0.000 0.000 0.306 200 V C -2.337 173.837 176.094 0.134 0.000 1.065 200 V CA -2.075 60.343 62.300 0.197 0.000 0.894 200 V CB 2.263 34.234 31.823 0.248 0.000 1.004 200 V HN 0.901 nan 8.190 nan 0.000 0.424 201 P HA 0.199 nan 4.420 nan 0.000 0.269 201 P C -0.067 177.116 177.300 -0.195 0.000 1.209 201 P CA 0.297 63.361 63.100 -0.061 0.000 0.776 201 P CB 1.058 32.737 31.700 -0.035 0.000 0.876 202 G N 1.023 109.649 108.800 -0.291 0.000 2.441 202 G HA2 0.378 4.338 3.960 0.000 0.000 0.334 202 G HA3 0.378 4.338 3.960 0.000 0.000 0.334 202 G C 0.090 174.734 174.900 -0.427 0.000 1.161 202 G CA -0.372 44.556 45.100 -0.288 0.000 0.935 202 G HN 0.601 nan 8.290 nan 0.000 0.488 203 H N -0.134 118.981 119.070 0.074 0.000 2.784 203 H HA 0.231 4.787 4.556 0.000 0.000 0.273 203 H C 0.633 175.906 175.328 -0.093 0.000 1.112 203 H CA 0.224 56.270 56.048 -0.004 0.000 1.162 203 H CB 0.480 30.261 29.762 0.031 0.000 1.586 203 H HN 0.413 nan 8.280 nan 0.000 0.548 204 V N -1.057 118.768 119.914 -0.149 0.000 3.156 204 V HA 0.755 4.876 4.120 0.000 0.000 0.311 204 V C -0.889 174.698 176.094 -0.844 0.000 1.208 204 V CA -1.036 61.057 62.300 -0.345 0.000 1.063 204 V CB 2.981 34.651 31.823 -0.254 0.000 1.098 204 V HN 0.090 nan 8.190 nan 0.000 0.452 205 Q N -0.358 118.954 119.800 -0.814 0.000 2.527 205 Q HA 0.552 4.892 4.340 0.000 0.000 0.280 205 Q C -1.801 173.929 176.000 -0.451 0.000 0.977 205 Q CA -0.489 54.738 55.803 -0.961 0.000 0.837 205 Q CB 1.753 30.229 28.738 -0.436 0.000 1.454 205 Q HN 0.730 nan 8.270 nan 0.000 0.387 206 F N 3.606 123.518 119.950 -0.063 0.000 2.459 206 F HA 0.356 4.883 4.527 0.000 0.000 0.346 206 F C -1.362 174.495 175.800 0.096 0.000 1.128 206 F CA -1.326 56.745 58.000 0.119 0.000 1.268 206 F CB 0.635 39.829 39.000 0.323 0.000 1.161 206 F HN 0.403 nan 8.300 nan 0.000 0.583 207 P HA -0.039 nan 4.420 nan 0.000 0.267 207 P C -0.204 177.228 177.300 0.221 0.000 1.200 207 P CA -0.106 63.090 63.100 0.160 0.000 0.772 207 P CB 0.687 32.438 31.700 0.086 0.000 0.855 208 E N 0.000 120.302 120.200 0.171 0.000 2.725 208 E HA 0.000 4.350 4.350 0.000 0.000 0.291 208 E CA 0.000 56.521 56.400 0.202 0.000 0.976 208 E CB 0.000 29.765 29.700 0.109 0.000 0.812 208 E HN 0.000 nan 8.360 nan 0.000 0.440