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 2aw9_1_B DATA FIRST_RESID 1 DATA SEQUENCE AAYTLPQLPY AYDALEPHID ARTMEIHHTK HHQTYVDNAN KALEGTEFAD DATA SEQUENCE LPVEQLIQQL DRVPADKKGA LRNNAGGHAN HSMFWQIMGQ GQGXXXANQP DATA SEQUENCE SGELLDAINS AFGSFDAFKQ KFEDAAKTRF GSGWAWLVVK DGKLDVVSTA DATA SEQUENCE NQDNPLMGEA IAGVSGTPIL GVDVWEHAYY LNYQNRRPDY LAAFWNVVNW DATA SEQUENCE DEVSKRYAAA K VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.518 177.584 -0.110 0.000 1.274 1 A CA 0.000 51.994 52.037 -0.072 0.000 0.836 1 A CB 0.000 18.956 19.000 -0.073 0.000 0.831 2 A N -0.639 122.039 122.820 -0.236 0.000 1.870 2 A HA 0.169 4.492 4.320 0.004 0.000 0.219 2 A C 0.655 178.096 177.584 -0.238 0.000 1.224 2 A CA 2.350 54.130 52.037 -0.428 0.000 0.650 2 A CB -0.876 17.507 19.000 -1.030 0.000 0.836 2 A HN 1.237 nan 8.150 nan 0.000 0.454 3 Y N -1.101 119.217 120.300 0.030 0.000 2.446 3 Y HA 0.560 5.112 4.550 0.004 0.000 0.338 3 Y C 0.625 176.493 175.900 -0.054 0.000 1.055 3 Y CA -0.897 57.211 58.100 0.013 0.000 1.101 3 Y CB 1.348 39.765 38.460 -0.071 0.000 1.221 3 Y HN 0.315 nan 8.280 nan 0.000 0.460 4 T N -0.644 114.004 114.554 0.156 0.000 2.906 4 T HA 0.568 4.921 4.350 0.004 0.000 0.295 4 T C -1.177 173.534 174.700 0.018 0.000 1.075 4 T CA -0.968 61.157 62.100 0.042 0.000 1.005 4 T CB 1.496 70.397 68.868 0.055 0.000 1.136 4 T HN 0.490 nan 8.240 nan 0.000 0.498 5 L N 3.887 125.069 121.223 -0.070 0.000 2.433 5 L HA 0.400 4.743 4.340 0.004 0.000 0.275 5 L C -1.946 174.954 176.870 0.049 0.000 1.128 5 L CA -1.358 53.401 54.840 -0.135 0.000 0.875 5 L CB -0.034 41.873 42.059 -0.253 0.000 1.171 5 L HN 0.547 nan 8.230 nan 0.000 0.463 6 P HA 0.035 nan 4.420 nan 0.000 0.271 6 P C -1.015 176.432 177.300 0.244 0.000 1.216 6 P CA -0.383 62.850 63.100 0.223 0.000 0.776 6 P CB 0.656 32.539 31.700 0.304 0.000 0.881 7 Q N 1.561 121.423 119.800 0.103 0.000 2.421 7 Q HA 0.202 4.544 4.340 0.004 0.000 0.255 7 Q C -0.429 175.447 176.000 -0.207 0.000 1.013 7 Q CA -0.194 55.600 55.803 -0.015 0.000 0.895 7 Q CB 0.265 28.978 28.738 -0.041 0.000 1.271 7 Q HN 0.389 nan 8.270 nan 0.000 0.460 8 L N 4.180 125.103 121.223 -0.499 0.000 2.421 8 L HA 0.266 4.609 4.340 0.004 0.000 0.263 8 L C -1.596 174.907 176.870 -0.611 0.000 1.122 8 L CA -2.030 52.381 54.840 -0.715 0.000 0.804 8 L CB 0.649 42.091 42.059 -1.029 0.000 1.150 8 L HN 0.707 nan 8.230 nan 0.000 0.457 9 P HA -0.007 nan 4.420 nan 0.000 0.247 9 P C -1.403 175.687 177.300 -0.351 0.000 1.225 9 P CA 0.809 63.632 63.100 -0.462 0.000 0.768 9 P CB -0.053 31.500 31.700 -0.246 0.000 1.020 10 Y N -4.393 115.828 120.300 -0.131 0.000 2.779 10 Y HA 0.684 5.237 4.550 0.004 0.000 0.340 10 Y C -0.662 175.114 175.900 -0.206 0.000 1.252 10 Y CA -2.726 55.302 58.100 -0.120 0.000 1.072 10 Y CB 0.025 38.444 38.460 -0.069 0.000 1.343 10 Y HN -0.240 nan 8.280 nan 0.000 0.450 11 A N 0.110 122.968 122.820 0.064 0.000 2.351 11 A HA 0.396 4.719 4.320 0.004 0.000 0.257 11 A C -0.116 177.479 177.584 0.018 0.000 1.087 11 A CA -0.408 51.585 52.037 -0.074 0.000 0.798 11 A CB -0.247 18.747 19.000 -0.010 0.000 1.033 11 A HN 0.791 nan 8.150 nan 0.000 0.488 12 Y N 0.625 120.959 120.300 0.056 0.000 2.365 12 Y HA -0.203 4.350 4.550 0.005 0.000 0.287 12 Y C 1.786 177.735 175.900 0.081 0.000 1.162 12 Y CA 2.061 60.199 58.100 0.062 0.000 1.260 12 Y CB -0.260 38.223 38.460 0.038 0.000 0.976 12 Y HN 0.775 nan 8.280 nan 0.000 0.548 13 D N -1.648 118.865 120.400 0.189 0.000 2.363 13 D HA 0.186 4.828 4.640 0.004 0.000 0.214 13 D C 1.749 178.093 176.300 0.073 0.000 1.093 13 D CA 0.615 54.689 54.000 0.123 0.000 0.837 13 D CB -0.521 40.334 40.800 0.092 0.000 0.948 13 D HN 0.144 nan 8.370 nan 0.000 0.507 14 A N 0.662 123.523 122.820 0.069 0.000 2.024 14 A HA -0.031 4.292 4.320 0.004 0.000 0.220 14 A C 2.006 179.560 177.584 -0.050 0.000 1.164 14 A CA 0.793 52.830 52.037 -0.000 0.000 0.643 14 A CB -0.510 18.481 19.000 -0.015 0.000 0.806 14 A HN 0.374 nan 8.150 nan 0.000 0.451 15 L N -0.161 121.050 121.223 -0.020 0.000 2.667 15 L HA 0.137 4.480 4.340 0.004 0.000 0.232 15 L C -0.109 176.803 176.870 0.069 0.000 1.138 15 L CA -0.392 54.457 54.840 0.014 0.000 0.921 15 L CB -0.210 41.856 42.059 0.011 0.000 1.180 15 L HN 0.253 nan 8.230 nan 0.000 0.487 16 E N 2.245 122.454 120.200 0.015 0.000 2.413 16 E HA 0.022 4.375 4.350 0.004 0.000 0.263 16 E C -1.379 175.081 176.600 -0.232 0.000 1.015 16 E CA -0.957 55.410 56.400 -0.055 0.000 0.916 16 E CB 0.813 30.497 29.700 -0.026 0.000 0.947 16 E HN 0.060 nan 8.360 nan 0.000 0.440 17 P HA -0.015 nan 4.420 nan 0.000 0.255 17 P C 0.702 177.934 177.300 -0.113 0.000 1.248 17 P CA 0.602 63.577 63.100 -0.208 0.000 0.807 17 P CB 0.271 31.861 31.700 -0.184 0.000 1.150 18 H N 0.858 120.010 119.070 0.137 0.000 2.290 18 H HA 0.033 4.591 4.556 0.004 0.000 0.298 18 H C 1.091 176.622 175.328 0.338 0.000 1.087 18 H CA 0.948 57.130 56.048 0.223 0.000 1.291 18 H CB -0.359 29.487 29.762 0.140 0.000 1.369 18 H HN 0.227 nan 8.280 nan 0.000 0.492 19 I N 2.788 123.574 120.570 0.361 0.000 2.465 19 I HA 0.066 4.239 4.170 0.004 0.000 0.291 19 I C -0.220 176.035 176.117 0.230 0.000 1.014 19 I CA -1.035 60.488 61.300 0.371 0.000 1.093 19 I CB 2.280 40.537 38.000 0.428 0.000 1.267 19 I HN 0.094 nan 8.210 nan 0.000 0.431 20 D N 5.567 126.083 120.400 0.193 0.000 2.341 20 D HA 0.141 4.784 4.640 0.004 0.000 0.245 20 D C 0.918 177.309 176.300 0.151 0.000 1.106 20 D CA -0.407 53.667 54.000 0.123 0.000 0.905 20 D CB 1.901 42.741 40.800 0.068 0.000 1.202 20 D HN 0.607 nan 8.370 nan 0.000 0.426 21 A N 2.970 125.863 122.820 0.122 0.000 1.908 21 A HA -0.261 4.061 4.320 0.004 0.000 0.218 21 A C 2.256 179.893 177.584 0.088 0.000 1.181 21 A CA 1.798 53.918 52.037 0.139 0.000 0.627 21 A CB -0.629 18.444 19.000 0.122 0.000 0.818 21 A HN 0.737 nan 8.150 nan 0.000 0.445 22 R N -1.060 119.475 120.500 0.059 0.000 2.073 22 R HA -0.125 4.217 4.340 0.004 0.000 0.234 22 R C 2.224 178.552 176.300 0.046 0.000 1.134 22 R CA 2.050 58.163 56.100 0.021 0.000 0.952 22 R CB -0.600 29.714 30.300 0.024 0.000 0.850 22 R HN 0.504 nan 8.270 nan 0.000 0.433 23 T N 1.216 115.838 114.554 0.112 0.000 2.708 23 T HA -0.138 4.214 4.350 0.004 0.000 0.266 23 T C 1.819 176.682 174.700 0.272 0.000 1.037 23 T CA 1.463 63.673 62.100 0.183 0.000 1.146 23 T CB -0.070 68.927 68.868 0.217 0.000 0.865 23 T HN 0.159 nan 8.240 nan 0.000 0.435 24 M N 1.016 120.782 119.600 0.276 0.000 2.149 24 M HA -0.094 4.389 4.480 0.004 0.000 0.261 24 M C 2.254 178.612 176.300 0.097 0.000 1.064 24 M CA 1.477 56.968 55.300 0.317 0.000 1.102 24 M CB -1.099 31.712 32.600 0.352 0.000 1.369 24 M HN 0.373 nan 8.290 nan 0.000 0.408 25 E N 0.485 120.555 120.200 -0.217 0.000 2.072 25 E HA -0.121 4.232 4.350 0.004 0.000 0.191 25 E C 2.008 178.483 176.600 -0.208 0.000 0.985 25 E CA 1.006 57.008 56.400 -0.664 0.000 0.801 25 E CB 0.020 29.331 29.700 -0.648 0.000 0.750 25 E HN 0.476 nan 8.360 nan 0.000 0.452 26 I N -0.085 120.468 120.570 -0.028 0.000 2.252 26 I HA -0.235 3.937 4.170 0.004 0.000 0.245 26 I C 2.457 178.704 176.117 0.217 0.000 1.102 26 I CA 1.311 62.636 61.300 0.042 0.000 1.385 26 I CB -0.401 37.635 38.000 0.061 0.000 1.064 26 I HN 0.277 nan 8.210 nan 0.000 0.414 27 H N -0.320 118.909 119.070 0.265 0.000 2.319 27 H HA -0.275 4.283 4.556 0.004 0.000 0.297 27 H C 2.432 178.050 175.328 0.483 0.000 1.097 27 H CA 1.999 58.319 56.048 0.453 0.000 1.285 27 H CB 0.085 30.215 29.762 0.613 0.000 1.368 27 H HN 0.398 nan 8.280 nan 0.000 0.495 28 H N -0.650 118.606 119.070 0.309 0.000 2.276 28 H HA -0.095 4.463 4.556 0.005 0.000 0.307 28 H C 2.341 177.749 175.328 0.133 0.000 1.061 28 H CA 1.873 58.011 56.048 0.150 0.000 1.336 28 H CB -0.001 29.670 29.762 -0.151 0.000 1.396 28 H HN 0.503 nan 8.280 nan 0.000 0.503 29 T N -1.154 113.369 114.554 -0.050 0.000 3.023 29 T HA 0.008 4.361 4.350 0.004 0.000 0.266 29 T C 1.587 176.201 174.700 -0.145 0.000 1.093 29 T CA 0.499 62.498 62.100 -0.168 0.000 1.129 29 T CB 0.223 69.028 68.868 -0.105 0.000 0.899 29 T HN 0.170 nan 8.240 nan 0.000 0.491 30 K N 0.327 120.655 120.400 -0.121 0.000 2.214 30 K HA 0.227 4.549 4.320 0.004 0.000 0.210 30 K C 2.373 178.802 176.600 -0.284 0.000 1.036 30 K CA 0.728 56.877 56.287 -0.229 0.000 0.958 30 K CB -0.786 31.513 32.500 -0.336 0.000 0.973 30 K HN 0.372 nan 8.250 nan 0.000 0.466 31 H N 0.720 119.690 119.070 -0.166 0.000 2.299 31 H HA -0.082 4.476 4.556 0.004 0.000 0.302 31 H C 2.253 177.367 175.328 -0.357 0.000 1.078 31 H CA 1.743 57.571 56.048 -0.366 0.000 1.323 31 H CB -0.274 29.259 29.762 -0.381 0.000 1.381 31 H HN 0.433 nan 8.280 nan 0.000 0.498 32 H N 0.370 119.430 119.070 -0.017 0.000 2.321 32 H HA -0.180 4.379 4.556 0.004 0.000 0.300 32 H C 2.518 177.843 175.328 -0.004 0.000 1.087 32 H CA 1.277 57.370 56.048 0.076 0.000 1.319 32 H CB 0.405 30.373 29.762 0.343 0.000 1.379 32 H HN 0.152 nan 8.280 nan 0.000 0.501 33 Q N 0.292 120.076 119.800 -0.027 0.000 2.133 33 Q HA -0.147 4.195 4.340 0.004 0.000 0.208 33 Q C 2.171 178.104 176.000 -0.113 0.000 0.991 33 Q CA 2.586 58.306 55.803 -0.139 0.000 0.867 33 Q CB -0.514 28.124 28.738 -0.167 0.000 0.911 33 Q HN 0.438 nan 8.270 nan 0.000 0.417 34 T N -0.325 114.123 114.554 -0.176 0.000 2.777 34 T HA -0.113 4.240 4.350 0.004 0.000 0.266 34 T C 1.231 175.869 174.700 -0.103 0.000 1.040 34 T CA 1.321 63.301 62.100 -0.201 0.000 1.141 34 T CB -0.484 68.176 68.868 -0.346 0.000 0.868 34 T HN 0.306 nan 8.240 nan 0.000 0.444 35 Y N 1.265 121.590 120.300 0.041 0.000 2.193 35 Y HA -0.122 4.430 4.550 0.003 0.000 0.285 35 Y C 2.537 178.477 175.900 0.067 0.000 1.166 35 Y CA -0.072 58.078 58.100 0.083 0.000 1.181 35 Y CB -1.330 37.211 38.460 0.135 0.000 0.976 35 Y HN 0.031 nan 8.280 nan 0.000 0.520 36 V N 0.148 120.141 119.914 0.132 0.000 2.255 36 V HA -0.246 3.877 4.120 0.004 0.000 0.243 36 V C 1.992 178.099 176.094 0.021 0.000 1.038 36 V CA 2.080 64.357 62.300 -0.038 0.000 1.008 36 V CB -0.641 31.056 31.823 -0.209 0.000 0.645 36 V HN 0.274 nan 8.190 nan 0.000 0.449 37 D N 0.584 120.979 120.400 -0.009 0.000 2.133 37 D HA -0.184 4.458 4.640 0.004 0.000 0.192 37 D C 1.932 178.248 176.300 0.027 0.000 1.001 37 D CA 1.567 55.563 54.000 -0.006 0.000 0.844 37 D CB -0.498 40.282 40.800 -0.033 0.000 0.944 37 D HN 0.371 nan 8.370 nan 0.000 0.447 38 N N 0.145 118.877 118.700 0.052 0.000 2.354 38 N HA 0.014 4.757 4.740 0.004 0.000 0.179 38 N C 1.625 177.195 175.510 0.099 0.000 1.021 38 N CA 0.942 54.034 53.050 0.070 0.000 0.887 38 N CB -0.237 38.302 38.487 0.086 0.000 0.974 38 N HN 0.147 nan 8.380 nan 0.000 0.437 39 A N 1.377 124.283 122.820 0.144 0.000 1.873 39 A HA -0.108 4.215 4.320 0.004 0.000 0.215 39 A C 2.035 179.692 177.584 0.121 0.000 1.186 39 A CA 1.183 53.330 52.037 0.183 0.000 0.616 39 A CB -0.501 18.690 19.000 0.319 0.000 0.823 39 A HN 0.177 nan 8.150 nan 0.000 0.442 40 N N 0.229 118.981 118.700 0.086 0.000 2.036 40 N HA -0.190 4.553 4.740 0.004 0.000 0.195 40 N C 1.618 177.129 175.510 0.002 0.000 1.037 40 N CA 1.858 54.909 53.050 0.001 0.000 0.855 40 N CB -0.405 38.075 38.487 -0.011 0.000 1.033 40 N HN 0.556 nan 8.380 nan 0.000 0.423 41 K N 0.600 121.010 120.400 0.018 0.000 2.063 41 K HA -0.045 4.277 4.320 0.004 0.000 0.208 41 K C 2.075 178.688 176.600 0.020 0.000 1.048 41 K CA 1.394 57.690 56.287 0.015 0.000 0.928 41 K CB -0.176 32.334 32.500 0.018 0.000 0.713 41 K HN 0.187 nan 8.250 nan 0.000 0.442 42 A N 1.060 123.900 122.820 0.034 0.000 1.855 42 A HA -0.114 4.209 4.320 0.004 0.000 0.215 42 A C 1.986 179.584 177.584 0.023 0.000 1.191 42 A CA 1.200 53.255 52.037 0.031 0.000 0.613 42 A CB -0.683 18.343 19.000 0.043 0.000 0.829 42 A HN 0.201 nan 8.150 nan 0.000 0.442 43 L N -0.313 120.923 121.223 0.022 0.000 2.551 43 L HA -0.181 4.162 4.340 0.004 0.000 0.230 43 L C 2.312 179.192 176.870 0.017 0.000 1.163 43 L CA 0.987 55.837 54.840 0.017 0.000 0.826 43 L CB -0.494 41.544 42.059 -0.034 0.000 0.943 43 L HN 0.470 nan 8.230 nan 0.000 0.452 44 E N 1.070 121.275 120.200 0.009 0.000 2.048 44 E HA -0.220 4.132 4.350 0.004 0.000 0.202 44 E C 2.108 178.720 176.600 0.020 0.000 1.021 44 E CA 1.753 58.158 56.400 0.008 0.000 0.825 44 E CB -0.398 29.307 29.700 0.007 0.000 0.756 44 E HN 0.363 nan 8.360 nan 0.000 0.454 45 G N -0.904 107.915 108.800 0.031 0.000 2.679 45 G HA2 -0.052 3.910 3.960 0.004 0.000 0.212 45 G HA3 -0.052 3.910 3.960 0.004 0.000 0.212 45 G C 0.501 175.437 174.900 0.059 0.000 1.137 45 G CA 1.051 46.174 45.100 0.038 0.000 0.787 45 G HN 0.424 nan 8.290 nan 0.000 0.534 46 T N -3.769 110.835 114.554 0.083 0.000 2.907 46 T HA 0.505 4.857 4.350 0.004 0.000 0.290 46 T C 0.388 175.171 174.700 0.139 0.000 1.066 46 T CA -0.588 61.609 62.100 0.162 0.000 1.012 46 T CB 2.424 71.445 68.868 0.256 0.000 1.184 46 T HN -0.150 nan 8.240 nan 0.000 0.522 47 E N -0.342 119.944 120.200 0.143 0.000 2.511 47 E HA 0.262 4.615 4.350 0.004 0.000 0.196 47 E C 0.273 176.747 176.600 -0.210 0.000 1.066 47 E CA 0.480 56.805 56.400 -0.125 0.000 0.871 47 E CB -0.424 29.067 29.700 -0.349 0.000 0.863 47 E HN 0.718 nan 8.360 nan 0.000 0.520 48 F N -1.622 118.326 119.950 -0.004 0.000 2.678 48 F HA 0.345 4.876 4.527 0.006 0.000 0.305 48 F C 1.828 177.617 175.800 -0.019 0.000 1.090 48 F CA 0.095 58.097 58.000 0.003 0.000 1.272 48 F CB 0.301 39.313 39.000 0.020 0.000 1.060 48 F HN 0.029 nan 8.300 nan 0.000 0.576 49 A N -0.217 122.658 122.820 0.093 0.000 2.067 49 A HA -0.133 4.190 4.320 0.004 0.000 0.219 49 A C 1.564 179.103 177.584 -0.074 0.000 1.158 49 A CA 1.633 53.653 52.037 -0.029 0.000 0.661 49 A CB -0.371 18.604 19.000 -0.042 0.000 0.801 49 A HN 0.196 nan 8.150 nan 0.000 0.452 50 D N -0.661 119.729 120.400 -0.017 0.000 2.349 50 D HA 0.191 4.834 4.640 0.004 0.000 0.214 50 D C 0.175 176.503 176.300 0.047 0.000 1.063 50 D CA 0.011 54.009 54.000 -0.004 0.000 0.847 50 D CB 0.091 40.887 40.800 -0.007 0.000 0.933 50 D HN 0.353 nan 8.370 nan 0.000 0.513 51 L N 2.627 123.902 121.223 0.088 0.000 2.380 51 L HA 0.173 4.516 4.340 0.004 0.000 0.273 51 L C -1.853 175.157 176.870 0.234 0.000 1.138 51 L CA -1.567 53.360 54.840 0.145 0.000 0.832 51 L CB 0.315 42.487 42.059 0.189 0.000 1.124 51 L HN -0.260 nan 8.230 nan 0.000 0.454 52 P HA -0.129 nan 4.420 nan 0.000 0.263 52 P C 0.800 178.224 177.300 0.206 0.000 1.168 52 P CA 0.294 63.512 63.100 0.196 0.000 0.759 52 P CB 0.741 32.502 31.700 0.101 0.000 0.782 53 V N 3.431 123.425 119.914 0.133 0.000 2.332 53 V HA -0.250 3.873 4.120 0.004 0.000 0.248 53 V C 2.222 178.299 176.094 -0.028 0.000 1.055 53 V CA 2.403 64.683 62.300 -0.034 0.000 1.038 53 V CB -0.795 30.754 31.823 -0.456 0.000 0.651 53 V HN 0.648 nan 8.190 nan 0.000 0.450 54 E N -1.190 118.977 120.200 -0.055 0.000 2.338 54 E HA -0.224 4.128 4.350 0.004 0.000 0.197 54 E C 1.905 178.491 176.600 -0.023 0.000 1.007 54 E CA 0.809 57.169 56.400 -0.067 0.000 0.849 54 E CB -0.419 29.232 29.700 -0.082 0.000 0.774 54 E HN 0.561 nan 8.360 nan 0.000 0.506 55 Q N 0.624 120.439 119.800 0.025 0.000 2.062 55 Q HA 0.038 4.380 4.340 0.004 0.000 0.196 55 Q C 2.321 178.366 176.000 0.075 0.000 0.967 55 Q CA 0.557 56.389 55.803 0.048 0.000 0.832 55 Q CB -0.695 28.085 28.738 0.070 0.000 0.899 55 Q HN 0.311 nan 8.270 nan 0.000 0.442 56 L N 1.678 122.971 121.223 0.116 0.000 2.043 56 L HA -0.153 4.189 4.340 0.004 0.000 0.212 56 L C 2.019 178.927 176.870 0.062 0.000 1.075 56 L CA 1.689 56.615 54.840 0.144 0.000 0.752 56 L CB -0.767 41.423 42.059 0.219 0.000 0.891 56 L HN 0.375 nan 8.230 nan 0.000 0.432 57 I N -3.029 117.552 120.570 0.018 0.000 3.176 57 I HA -0.148 4.025 4.170 0.004 0.000 0.275 57 I C 1.434 177.530 176.117 -0.035 0.000 1.298 57 I CA 0.781 62.064 61.300 -0.028 0.000 1.445 57 I CB -0.680 37.276 38.000 -0.072 0.000 1.075 57 I HN 0.401 nan 8.210 nan 0.000 0.482 58 Q N 1.198 120.989 119.800 -0.014 0.000 2.320 58 Q HA 0.131 4.474 4.340 0.004 0.000 0.201 58 Q C 0.495 176.503 176.000 0.013 0.000 0.910 58 Q CA 0.196 55.992 55.803 -0.013 0.000 0.946 58 Q CB 0.268 28.999 28.738 -0.012 0.000 1.062 58 Q HN 0.691 nan 8.270 nan 0.000 0.503 59 Q N 0.036 119.852 119.800 0.026 0.000 2.089 59 Q HA 0.211 4.554 4.340 0.004 0.000 0.248 59 Q C 0.874 176.869 176.000 -0.008 0.000 0.828 59 Q CA -0.079 55.756 55.803 0.053 0.000 1.102 59 Q CB 0.696 29.527 28.738 0.155 0.000 1.221 59 Q HN 0.311 nan 8.270 nan 0.000 0.455 60 L N 0.291 121.491 121.223 -0.038 0.000 2.362 60 L HA -0.139 4.203 4.340 0.004 0.000 0.219 60 L C 1.286 178.118 176.870 -0.064 0.000 1.134 60 L CA 0.808 55.602 54.840 -0.078 0.000 0.807 60 L CB -0.082 41.944 42.059 -0.055 0.000 0.927 60 L HN 0.234 nan 8.230 nan 0.000 0.447 61 D N 0.415 120.800 120.400 -0.025 0.000 2.183 61 D HA -0.109 4.534 4.640 0.004 0.000 0.203 61 D C 2.170 178.475 176.300 0.009 0.000 0.969 61 D CA 0.993 54.990 54.000 -0.006 0.000 0.842 61 D CB 0.017 40.821 40.800 0.007 0.000 0.957 61 D HN 0.339 nan 8.370 nan 0.000 0.484 62 R N 0.701 121.220 120.500 0.032 0.000 2.240 62 R HA 0.059 4.401 4.340 0.004 0.000 0.203 62 R C 1.089 177.438 176.300 0.081 0.000 1.011 62 R CA 0.001 56.171 56.100 0.117 0.000 1.007 62 R CB 0.176 30.628 30.300 0.254 0.000 0.911 62 R HN 0.116 nan 8.270 nan 0.000 0.468 63 V N -0.571 119.212 119.914 -0.218 0.000 3.083 63 V HA 0.343 4.466 4.120 0.004 0.000 0.306 63 V C -2.255 173.738 176.094 -0.169 0.000 1.077 63 V CA -2.658 59.337 62.300 -0.508 0.000 1.073 63 V CB 0.424 31.815 31.823 -0.720 0.000 1.081 63 V HN -0.108 nan 8.190 nan 0.000 0.474 64 P HA 0.135 nan 4.420 nan 0.000 0.262 64 P C 0.711 177.987 177.300 -0.041 0.000 1.182 64 P CA 0.836 63.919 63.100 -0.028 0.000 0.761 64 P CB 0.610 32.307 31.700 -0.005 0.000 0.795 65 A N 4.445 127.256 122.820 -0.016 0.000 1.883 65 A HA -0.220 4.102 4.320 0.004 0.000 0.217 65 A C 1.645 179.222 177.584 -0.012 0.000 1.186 65 A CA 2.059 54.088 52.037 -0.014 0.000 0.624 65 A CB -1.052 17.948 19.000 -0.001 0.000 0.822 65 A HN 0.648 nan 8.150 nan 0.000 0.444 66 D N -1.231 119.166 120.400 -0.005 0.000 2.378 66 D HA -0.061 4.581 4.640 0.004 0.000 0.227 66 D C 1.174 177.472 176.300 -0.003 0.000 1.012 66 D CA 0.641 54.642 54.000 0.000 0.000 0.905 66 D CB -0.076 40.727 40.800 0.006 0.000 0.895 66 D HN 0.323 nan 8.370 nan 0.000 0.532 67 K N 0.330 120.720 120.400 -0.018 0.000 2.367 67 K HA 0.060 4.382 4.320 0.004 0.000 0.195 67 K C 1.829 178.411 176.600 -0.031 0.000 1.060 67 K CA -0.134 56.139 56.287 -0.023 0.000 1.022 67 K CB 0.452 32.926 32.500 -0.043 0.000 0.894 67 K HN 0.144 nan 8.250 nan 0.000 0.540 68 K N 1.172 121.548 120.400 -0.041 0.000 2.059 68 K HA -0.169 4.153 4.320 0.004 0.000 0.212 68 K C 1.950 178.541 176.600 -0.014 0.000 1.050 68 K CA 1.935 58.195 56.287 -0.044 0.000 0.927 68 K CB -0.290 32.187 32.500 -0.038 0.000 0.714 68 K HN 0.175 nan 8.250 nan 0.000 0.447 69 G N 0.370 109.173 108.800 0.005 0.000 2.453 69 G HA2 -0.279 3.684 3.960 0.004 0.000 0.215 69 G HA3 -0.279 3.684 3.960 0.004 0.000 0.215 69 G C 1.611 176.535 174.900 0.040 0.000 1.201 69 G CA 1.156 46.271 45.100 0.026 0.000 0.784 69 G HN 0.472 nan 8.290 nan 0.000 0.545 70 A N 0.331 123.176 122.820 0.041 0.000 1.948 70 A HA -0.018 4.305 4.320 0.004 0.000 0.220 70 A C 2.474 180.098 177.584 0.066 0.000 1.177 70 A CA 1.635 53.708 52.037 0.060 0.000 0.636 70 A CB -0.403 18.626 19.000 0.049 0.000 0.815 70 A HN 0.384 nan 8.150 nan 0.000 0.449 71 L N -1.676 119.569 121.223 0.037 0.000 2.068 71 L HA -0.074 4.269 4.340 0.004 0.000 0.204 71 L C 2.726 179.618 176.870 0.037 0.000 1.076 71 L CA 1.300 56.165 54.840 0.042 0.000 0.753 71 L CB -0.477 41.579 42.059 -0.004 0.000 0.910 71 L HN 0.450 nan 8.230 nan 0.000 0.439 72 R N 0.521 121.031 120.500 0.016 0.000 2.113 72 R HA -0.228 4.115 4.340 0.004 0.000 0.244 72 R C 2.046 178.360 176.300 0.024 0.000 1.142 72 R CA 2.176 58.282 56.100 0.010 0.000 0.953 72 R CB -0.183 30.125 30.300 0.014 0.000 0.860 72 R HN 0.391 nan 8.270 nan 0.000 0.438 73 N N 0.254 118.989 118.700 0.059 0.000 2.106 73 N HA -0.101 4.642 4.740 0.004 0.000 0.188 73 N C 1.278 176.813 175.510 0.043 0.000 1.029 73 N CA 1.347 54.447 53.050 0.083 0.000 0.848 73 N CB -0.346 38.231 38.487 0.150 0.000 1.007 73 N HN 0.352 nan 8.380 nan 0.000 0.423 74 N N 0.333 119.099 118.700 0.110 0.000 2.436 74 N HA 0.114 4.857 4.740 0.004 0.000 0.178 74 N C 1.599 177.199 175.510 0.152 0.000 1.026 74 N CA 0.604 53.767 53.050 0.187 0.000 0.880 74 N CB -0.013 38.612 38.487 0.231 0.000 1.061 74 N HN 0.119 nan 8.380 nan 0.000 0.434 75 A N 1.213 124.108 122.820 0.126 0.000 1.902 75 A HA -0.007 4.315 4.320 0.004 0.000 0.217 75 A C 2.317 179.898 177.584 -0.005 0.000 1.181 75 A CA 1.977 54.075 52.037 0.102 0.000 0.623 75 A CB -1.237 17.835 19.000 0.120 0.000 0.818 75 A HN 0.332 nan 8.150 nan 0.000 0.443 76 G N -0.476 108.292 108.800 -0.052 0.000 2.446 76 G HA2 -0.044 3.919 3.960 0.004 0.000 0.217 76 G HA3 -0.044 3.919 3.960 0.004 0.000 0.217 76 G C 1.562 176.325 174.900 -0.228 0.000 1.168 76 G CA 1.362 46.376 45.100 -0.143 0.000 0.771 76 G HN 0.736 nan 8.290 nan 0.000 0.551 77 G N -0.058 108.569 108.800 -0.288 0.000 2.446 77 G HA2 -0.306 3.657 3.960 0.004 0.000 0.217 77 G HA3 -0.306 3.657 3.960 0.004 0.000 0.217 77 G C 1.667 176.540 174.900 -0.044 0.000 1.168 77 G CA 1.506 46.275 45.100 -0.552 0.000 0.771 77 G HN 0.543 nan 8.290 nan 0.000 0.551 78 H N 1.286 120.341 119.070 -0.025 0.000 2.326 78 H HA 0.189 4.747 4.556 0.004 0.000 0.301 78 H C 2.668 177.981 175.328 -0.025 0.000 1.081 78 H CA 1.662 57.782 56.048 0.119 0.000 1.334 78 H CB -0.537 29.253 29.762 0.047 0.000 1.385 78 H HN 0.268 nan 8.280 nan 0.000 0.504 79 A N 0.789 123.472 122.820 -0.229 0.000 1.858 79 A HA -0.208 4.115 4.320 0.004 0.000 0.216 79 A C 2.329 179.712 177.584 -0.334 0.000 1.190 79 A CA 1.692 53.528 52.037 -0.335 0.000 0.617 79 A CB -0.528 18.304 19.000 -0.279 0.000 0.827 79 A HN 0.520 nan 8.150 nan 0.000 0.443 80 N N -0.376 118.066 118.700 -0.430 0.000 2.069 80 N HA -0.167 4.576 4.740 0.004 0.000 0.191 80 N C 1.541 176.634 175.510 -0.695 0.000 1.031 80 N CA 1.991 54.596 53.050 -0.741 0.000 0.852 80 N CB -0.683 37.014 38.487 -1.317 0.000 1.018 80 N HN 0.749 nan 8.380 nan 0.000 0.423 81 H N -0.221 118.545 119.070 -0.507 0.000 2.395 81 H HA 0.177 4.736 4.556 0.004 0.000 0.299 81 H C 2.153 177.095 175.328 -0.643 0.000 1.070 81 H CA 1.294 56.940 56.048 -0.669 0.000 1.356 81 H CB -0.066 29.138 29.762 -0.929 0.000 1.401 81 H HN 0.095 nan 8.280 nan 0.000 0.524 82 S N 0.309 115.921 115.700 -0.146 0.000 2.370 82 S HA -0.235 4.238 4.470 0.004 0.000 0.226 82 S C 2.139 176.758 174.600 0.032 0.000 1.033 82 S CA 1.373 59.645 58.200 0.120 0.000 1.011 82 S CB -0.218 62.984 63.200 0.004 0.000 0.852 82 S HN 0.383 nan 8.310 nan 0.000 0.457 83 M N 0.032 119.599 119.600 -0.055 0.000 2.086 83 M HA -0.116 4.367 4.480 0.004 0.000 0.261 83 M C 1.975 178.331 176.300 0.093 0.000 1.067 83 M CA 1.638 56.955 55.300 0.029 0.000 1.116 83 M CB -0.293 32.332 32.600 0.042 0.000 1.348 83 M HN 0.367 nan 8.290 nan 0.000 0.407 84 F N 0.124 119.971 119.950 -0.171 0.000 2.126 84 F HA -0.243 4.288 4.527 0.005 0.000 0.299 84 F C 1.434 177.254 175.800 0.033 0.000 1.096 84 F CA 1.825 59.759 58.000 -0.109 0.000 1.255 84 F CB -0.787 38.043 39.000 -0.284 0.000 0.997 84 F HN 0.256 nan 8.300 nan 0.000 0.479 85 W N 0.086 121.503 121.300 0.195 0.000 2.402 85 W HA -0.114 4.549 4.660 0.004 0.000 0.286 85 W C 2.436 179.010 176.519 0.092 0.000 1.221 85 W CA 0.665 58.069 57.345 0.098 0.000 1.257 85 W CB -0.683 28.824 29.460 0.078 0.000 1.120 85 W HN 0.033 nan 8.180 nan 0.000 0.551 86 Q N 0.188 120.143 119.800 0.259 0.000 2.245 86 Q HA -0.101 4.242 4.340 0.004 0.000 0.201 86 Q C 1.703 177.771 176.000 0.115 0.000 0.955 86 Q CA 0.932 56.839 55.803 0.173 0.000 0.870 86 Q CB -0.155 28.661 28.738 0.130 0.000 0.945 86 Q HN 0.422 nan 8.270 nan 0.000 0.461 87 I N -2.848 117.763 120.570 0.069 0.000 3.810 87 I HA 0.189 4.362 4.170 0.004 0.000 0.322 87 I C 0.113 176.141 176.117 -0.148 0.000 1.288 87 I CA 0.422 61.706 61.300 -0.026 0.000 1.143 87 I CB -0.113 37.889 38.000 0.003 0.000 1.012 87 I HN -0.089 nan 8.210 nan 0.000 0.423 88 M N 0.555 120.105 119.600 -0.083 0.000 2.664 88 M HA 0.807 5.290 4.480 0.004 0.000 0.314 88 M C 0.074 176.292 176.300 -0.135 0.000 1.200 88 M CA -0.535 54.644 55.300 -0.202 0.000 0.916 88 M CB 2.382 34.850 32.600 -0.218 0.000 1.717 88 M HN 0.223 nan 8.290 nan 0.000 0.470 89 G N 0.607 109.232 108.800 -0.292 0.000 2.646 89 G HA2 0.348 4.311 3.960 0.004 0.000 0.291 89 G HA3 0.348 4.311 3.960 0.004 0.000 0.291 89 G C -2.272 172.462 174.900 -0.276 0.000 1.445 89 G CA -0.598 44.335 45.100 -0.277 0.000 0.814 89 G HN 0.637 nan 8.290 nan 0.000 0.495 90 Q N -0.206 119.463 119.800 -0.218 0.000 2.299 90 Q HA 0.471 4.814 4.340 0.004 0.000 0.246 90 Q C 1.059 177.031 176.000 -0.046 0.000 0.935 90 Q CA 0.576 56.309 55.803 -0.117 0.000 0.887 90 Q CB 0.839 29.530 28.738 -0.078 0.000 1.223 90 Q HN 1.976 nan 8.270 nan 0.000 0.439 91 G N 3.106 111.899 108.800 -0.011 0.000 2.338 91 G HA2 -0.222 3.741 3.960 0.004 0.000 0.296 91 G HA3 -0.222 3.741 3.960 0.004 0.000 0.296 91 G C -0.365 174.540 174.900 0.007 0.000 1.040 91 G CA 0.137 45.242 45.100 0.009 0.000 1.004 91 G HN 0.550 nan 8.290 nan 0.000 0.509 92 Q N -0.091 119.709 119.800 -0.001 0.000 2.286 92 Q HA 0.543 4.886 4.340 0.004 0.000 0.257 92 Q C 1.035 177.059 176.000 0.040 0.000 0.941 92 Q CA 0.527 56.340 55.803 0.017 0.000 0.912 92 Q CB 1.238 29.977 28.738 0.000 0.000 1.192 92 Q HN 1.728 nan 8.270 nan 0.000 0.410 98 N N 1.223 119.952 118.700 0.049 0.000 2.458 98 N HA 0.539 5.282 4.740 0.004 0.000 0.270 98 N C -0.183 175.321 175.510 -0.009 0.000 1.102 98 N CA 0.634 53.737 53.050 0.090 0.000 0.967 98 N CB 0.273 38.874 38.487 0.190 0.000 1.078 98 N HN 0.748 nan 8.380 nan 0.000 0.471 99 Q N 1.928 121.535 119.800 -0.322 0.000 2.630 99 Q HA 0.601 4.944 4.340 0.004 0.000 0.295 99 Q C -3.013 172.214 176.000 -1.288 0.000 0.944 99 Q CA -1.608 53.501 55.803 -1.156 0.000 0.766 99 Q CB 1.599 29.533 28.738 -1.341 0.000 1.471 99 Q HN 0.271 nan 8.270 nan 0.000 0.416 100 P HA 0.288 nan 4.420 nan 0.000 0.279 100 P C -0.757 176.200 177.300 -0.571 0.000 1.282 100 P CA -0.198 62.362 63.100 -0.898 0.000 0.788 100 P CB 1.200 32.377 31.700 -0.873 0.000 1.139 101 S N -3.506 112.003 115.700 -0.318 0.000 2.752 101 S HA 0.723 5.196 4.470 0.004 0.000 0.284 101 S C 0.205 174.718 174.600 -0.145 0.000 1.189 101 S CA -0.034 58.029 58.200 -0.228 0.000 0.835 101 S CB 0.704 63.803 63.200 -0.168 0.000 1.192 101 S HN 0.926 nan 8.310 nan 0.000 0.506 102 G N 0.931 109.670 108.800 -0.101 0.000 2.598 102 G HA2 -0.272 3.690 3.960 0.004 0.000 0.244 102 G HA3 -0.272 3.690 3.960 0.004 0.000 0.244 102 G C 0.490 175.362 174.900 -0.048 0.000 1.302 102 G CA 0.619 45.688 45.100 -0.052 0.000 0.903 102 G HN 1.083 nan 8.290 nan 0.000 0.575 103 E N -0.870 119.337 120.200 0.012 0.000 2.147 103 E HA -0.208 4.145 4.350 0.004 0.000 0.199 103 E C 2.648 179.217 176.600 -0.053 0.000 1.005 103 E CA 1.914 58.352 56.400 0.064 0.000 0.810 103 E CB -0.121 29.699 29.700 0.200 0.000 0.736 103 E HN 0.492 nan 8.360 nan 0.000 0.460 104 L N 0.588 121.728 121.223 -0.138 0.000 2.005 104 L HA -0.137 4.206 4.340 0.004 0.000 0.207 104 L C 2.324 179.007 176.870 -0.311 0.000 1.072 104 L CA 1.382 56.001 54.840 -0.368 0.000 0.744 104 L CB -0.797 41.136 42.059 -0.211 0.000 0.895 104 L HN 0.234 nan 8.230 nan 0.000 0.433 105 L N -0.051 121.020 121.223 -0.254 0.000 2.081 105 L HA -0.260 4.083 4.340 0.004 0.000 0.212 105 L C 2.084 178.854 176.870 -0.166 0.000 1.080 105 L CA 1.998 56.686 54.840 -0.253 0.000 0.754 105 L CB -1.122 40.776 42.059 -0.268 0.000 0.893 105 L HN 0.395 nan 8.230 nan 0.000 0.433 106 D N -0.247 120.074 120.400 -0.133 0.000 2.097 106 D HA -0.157 4.485 4.640 0.004 0.000 0.195 106 D C 2.209 178.458 176.300 -0.086 0.000 0.989 106 D CA 1.564 55.514 54.000 -0.084 0.000 0.827 106 D CB -0.293 40.478 40.800 -0.048 0.000 0.966 106 D HN 0.483 nan 8.370 nan 0.000 0.456 107 A N 1.241 123.976 122.820 -0.143 0.000 1.903 107 A HA -0.220 4.102 4.320 0.004 0.000 0.219 107 A C 2.430 179.952 177.584 -0.103 0.000 1.191 107 A CA 1.318 53.262 52.037 -0.155 0.000 0.638 107 A CB -0.955 17.790 19.000 -0.425 0.000 0.823 107 A HN 0.212 nan 8.150 nan 0.000 0.451 108 I N -0.161 120.348 120.570 -0.102 0.000 2.127 108 I HA -0.312 3.861 4.170 0.004 0.000 0.241 108 I C 2.264 178.459 176.117 0.130 0.000 1.075 108 I CA 1.533 62.872 61.300 0.064 0.000 1.334 108 I CB -0.477 37.471 38.000 -0.086 0.000 1.040 108 I HN 0.348 nan 8.210 nan 0.000 0.405 109 N N 0.514 119.232 118.700 0.030 0.000 2.104 109 N HA -0.177 4.565 4.740 0.004 0.000 0.190 109 N C 2.064 177.586 175.510 0.020 0.000 1.024 109 N CA 1.897 54.970 53.050 0.039 0.000 0.853 109 N CB -0.529 37.957 38.487 -0.002 0.000 1.008 109 N HN 0.436 nan 8.380 nan 0.000 0.424 110 S N 0.468 116.157 115.700 -0.019 0.000 2.355 110 S HA 0.002 4.474 4.470 0.004 0.000 0.222 110 S C 2.117 176.666 174.600 -0.086 0.000 1.031 110 S CA 1.282 59.458 58.200 -0.039 0.000 0.993 110 S CB -0.419 62.758 63.200 -0.037 0.000 0.859 110 S HN 0.310 nan 8.310 nan 0.000 0.453 111 A N 0.171 122.888 122.820 -0.173 0.000 1.929 111 A HA 0.284 4.607 4.320 0.004 0.000 0.216 111 A C 1.671 178.941 177.584 -0.523 0.000 1.176 111 A CA 1.102 52.884 52.037 -0.425 0.000 0.628 111 A CB -0.615 17.968 19.000 -0.695 0.000 0.816 111 A HN 0.614 nan 8.150 nan 0.000 0.444 112 F N -2.494 117.489 119.950 0.056 0.000 2.746 112 F HA 0.407 4.937 4.527 0.004 0.000 0.313 112 F C 1.916 177.748 175.800 0.054 0.000 1.095 112 F CA 0.452 58.502 58.000 0.084 0.000 1.224 112 F CB 0.648 39.742 39.000 0.157 0.000 1.060 112 F HN 0.391 nan 8.300 nan 0.000 0.584 113 G N 0.294 109.195 108.800 0.168 0.000 2.659 113 G HA2 -0.192 3.771 3.960 0.004 0.000 0.212 113 G HA3 -0.192 3.771 3.960 0.004 0.000 0.212 113 G C 0.313 175.272 174.900 0.098 0.000 1.226 113 G CA 0.136 45.299 45.100 0.105 0.000 0.739 113 G HN 0.765 nan 8.290 nan 0.000 0.528 114 S N -1.389 114.392 115.700 0.135 0.000 2.636 114 S HA 0.642 5.114 4.470 0.004 0.000 0.268 114 S C 0.313 175.001 174.600 0.146 0.000 1.159 114 S CA 0.391 58.653 58.200 0.103 0.000 0.815 114 S CB 1.017 64.251 63.200 0.056 0.000 1.130 114 S HN 1.260 nan 8.310 nan 0.000 0.471 115 F N 1.694 121.608 119.950 -0.059 0.000 2.146 115 F HA 0.033 4.562 4.527 0.005 0.000 0.298 115 F C 1.750 177.488 175.800 -0.103 0.000 1.096 115 F CA 2.116 60.059 58.000 -0.096 0.000 1.275 115 F CB -0.565 38.297 39.000 -0.229 0.000 1.008 115 F HN 0.665 nan 8.300 nan 0.000 0.480 116 D N 0.412 120.728 120.400 -0.141 0.000 2.149 116 D HA -0.176 4.467 4.640 0.004 0.000 0.198 116 D C 2.366 178.508 176.300 -0.264 0.000 0.990 116 D CA 1.518 55.358 54.000 -0.266 0.000 0.839 116 D CB -0.654 40.076 40.800 -0.116 0.000 0.948 116 D HN 0.383 nan 8.370 nan 0.000 0.460 117 A N 0.412 123.157 122.820 -0.124 0.000 1.898 117 A HA -0.139 4.183 4.320 0.004 0.000 0.216 117 A C 2.097 179.596 177.584 -0.142 0.000 1.181 117 A CA 1.072 53.068 52.037 -0.068 0.000 0.620 117 A CB -0.973 18.060 19.000 0.055 0.000 0.819 117 A HN 0.288 nan 8.150 nan 0.000 0.442 118 F N 1.046 120.813 119.950 -0.305 0.000 2.095 118 F HA -0.162 4.367 4.527 0.004 0.000 0.298 118 F C 2.028 177.532 175.800 -0.492 0.000 1.104 118 F CA 2.137 59.784 58.000 -0.589 0.000 1.232 118 F CB -0.326 38.287 39.000 -0.644 0.000 0.987 118 F HN 0.108 nan 8.300 nan 0.000 0.475 119 K N 0.090 119.805 120.400 -1.143 0.000 2.032 119 K HA -0.249 4.074 4.320 0.004 0.000 0.209 119 K C 2.165 178.480 176.600 -0.476 0.000 1.048 119 K CA 2.118 57.708 56.287 -1.162 0.000 0.927 119 K CB -0.459 31.239 32.500 -1.336 0.000 0.712 119 K HN 0.487 nan 8.250 nan 0.000 0.441 120 Q N 0.671 120.262 119.800 -0.348 0.000 2.061 120 Q HA -0.229 4.113 4.340 0.004 0.000 0.204 120 Q C 2.155 178.078 176.000 -0.129 0.000 0.984 120 Q CA 1.725 57.428 55.803 -0.167 0.000 0.846 120 Q CB -0.099 28.566 28.738 -0.123 0.000 0.902 120 Q HN 0.138 nan 8.270 nan 0.000 0.421 121 K N 0.138 120.434 120.400 -0.174 0.000 2.057 121 K HA -0.156 4.166 4.320 0.004 0.000 0.206 121 K C 1.665 178.225 176.600 -0.067 0.000 1.050 121 K CA 1.020 57.258 56.287 -0.081 0.000 0.935 121 K CB -0.260 32.224 32.500 -0.026 0.000 0.715 121 K HN 0.098 nan 8.250 nan 0.000 0.439 122 F N 1.863 121.597 119.950 -0.360 0.000 2.075 122 F HA -0.132 4.398 4.527 0.005 0.000 0.297 122 F C 1.869 177.591 175.800 -0.130 0.000 1.113 122 F CA 1.775 59.632 58.000 -0.238 0.000 1.218 122 F CB -0.102 38.682 39.000 -0.359 0.000 0.984 122 F HN 0.117 nan 8.300 nan 0.000 0.472 123 E N -0.242 120.014 120.200 0.093 0.000 2.118 123 E HA -0.241 4.112 4.350 0.004 0.000 0.195 123 E C 1.780 178.308 176.600 -0.120 0.000 0.992 123 E CA 1.399 57.790 56.400 -0.016 0.000 0.804 123 E CB -0.265 29.481 29.700 0.077 0.000 0.741 123 E HN 0.472 nan 8.360 nan 0.000 0.458 124 D N 0.284 120.630 120.400 -0.091 0.000 2.117 124 D HA -0.081 4.562 4.640 0.004 0.000 0.198 124 D C 1.899 178.138 176.300 -0.103 0.000 0.982 124 D CA 1.111 55.062 54.000 -0.081 0.000 0.828 124 D CB -0.192 40.581 40.800 -0.045 0.000 0.967 124 D HN 0.132 nan 8.370 nan 0.000 0.464 125 A N 1.087 123.828 122.820 -0.131 0.000 1.908 125 A HA -0.097 4.226 4.320 0.004 0.000 0.218 125 A C 2.304 179.765 177.584 -0.204 0.000 1.181 125 A CA 2.311 54.266 52.037 -0.137 0.000 0.627 125 A CB -0.674 18.242 19.000 -0.140 0.000 0.818 125 A HN 0.241 nan 8.150 nan 0.000 0.445 126 A N -0.380 122.242 122.820 -0.329 0.000 1.873 126 A HA -0.130 4.192 4.320 0.004 0.000 0.215 126 A C 2.140 179.583 177.584 -0.236 0.000 1.186 126 A CA 1.728 53.548 52.037 -0.363 0.000 0.616 126 A CB -0.409 18.287 19.000 -0.507 0.000 0.823 126 A HN 0.518 nan 8.150 nan 0.000 0.442 127 K N -0.607 119.683 120.400 -0.184 0.000 2.057 127 K HA -0.105 4.217 4.320 0.004 0.000 0.206 127 K C 2.031 178.588 176.600 -0.070 0.000 1.050 127 K CA 1.767 57.978 56.287 -0.126 0.000 0.935 127 K CB -0.350 32.092 32.500 -0.096 0.000 0.715 127 K HN 0.704 nan 8.250 nan 0.000 0.439 128 T N -0.850 113.671 114.554 -0.056 0.000 3.148 128 T HA 0.010 4.363 4.350 0.004 0.000 0.253 128 T C 0.807 175.520 174.700 0.021 0.000 1.134 128 T CA -0.187 61.909 62.100 -0.006 0.000 1.051 128 T CB -0.028 68.832 68.868 -0.014 0.000 0.959 128 T HN -0.094 nan 8.240 nan 0.000 0.525 129 R N 1.537 122.024 120.500 -0.023 0.000 2.343 129 R HA 0.340 4.683 4.340 0.004 0.000 0.326 129 R C -1.082 175.234 176.300 0.027 0.000 1.055 129 R CA -1.657 54.436 56.100 -0.012 0.000 0.961 129 R CB -1.284 28.964 30.300 -0.087 0.000 0.978 129 R HN 0.365 nan 8.270 nan 0.000 0.443 130 F N 5.299 125.194 119.950 -0.091 0.000 2.408 130 F HA 0.546 5.075 4.527 0.003 0.000 0.344 130 F C 1.092 176.816 175.800 -0.127 0.000 1.112 130 F CA 1.060 59.004 58.000 -0.094 0.000 1.096 130 F CB 1.157 40.115 39.000 -0.069 0.000 1.129 130 F HN 0.910 nan 8.300 nan 0.000 0.486 131 G N 3.215 111.638 108.800 -0.629 0.000 2.562 131 G HA2 -0.203 3.760 3.960 0.004 0.000 0.250 131 G HA3 -0.203 3.760 3.960 0.004 0.000 0.250 131 G C -0.727 173.890 174.900 -0.471 0.000 1.269 131 G CA -0.366 44.426 45.100 -0.513 0.000 0.919 131 G HN 0.874 nan 8.290 nan 0.000 0.574 132 S N 0.399 115.730 115.700 -0.616 0.000 2.586 132 S HA 0.780 5.253 4.470 0.004 0.000 0.274 132 S C 0.757 174.974 174.600 -0.639 0.000 1.281 132 S CA 0.793 58.386 58.200 -1.012 0.000 1.035 132 S CB 1.263 63.218 63.200 -2.075 0.000 0.962 132 S HN 2.239 nan 8.310 nan 0.000 0.512 133 G N 0.399 108.913 108.800 -0.476 0.000 2.335 133 G HA2 0.460 4.423 3.960 0.004 0.000 0.291 133 G HA3 0.460 4.423 3.960 0.004 0.000 0.291 133 G C -2.568 172.295 174.900 -0.061 0.000 1.261 133 G CA -0.874 44.245 45.100 0.030 0.000 0.871 133 G HN 0.555 nan 8.290 nan 0.000 0.491 134 W N -0.457 120.749 121.300 -0.157 0.000 3.031 134 W HA 0.804 5.466 4.660 0.003 0.000 0.337 134 W C 0.061 176.176 176.519 -0.674 0.000 1.187 134 W CA -0.157 56.868 57.345 -0.533 0.000 1.166 134 W CB 2.389 31.357 29.460 -0.821 0.000 1.437 134 W HN 0.983 nan 8.180 nan 0.000 0.551 135 A N 1.052 123.456 122.820 -0.693 0.000 2.374 135 A HA 0.932 5.255 4.320 0.004 0.000 0.317 135 A C -2.130 175.091 177.584 -0.605 0.000 1.094 135 A CA -0.635 51.023 52.037 -0.631 0.000 0.765 135 A CB 0.790 19.303 19.000 -0.811 0.000 1.268 135 A HN 0.642 nan 8.150 nan 0.000 0.438 136 W N 0.700 122.050 121.300 0.084 0.000 3.032 136 W HA 0.572 5.234 4.660 0.003 0.000 0.335 136 W C -0.850 175.960 176.519 0.485 0.000 1.154 136 W CA -0.608 56.928 57.345 0.319 0.000 1.204 136 W CB 1.959 31.533 29.460 0.190 0.000 1.416 136 W HN 0.551 nan 8.180 nan 0.000 0.521 137 L N 4.755 126.472 121.223 0.823 0.000 2.265 137 L HA 0.746 5.088 4.340 0.004 0.000 0.289 137 L C -0.428 176.722 176.870 0.467 0.000 1.033 137 L CA -0.844 54.380 54.840 0.640 0.000 0.814 137 L CB 0.351 42.746 42.059 0.559 0.000 1.203 137 L HN 0.311 nan 8.230 nan 0.000 0.423 138 V N 3.422 123.566 119.914 0.385 0.000 2.815 138 V HA 0.742 4.865 4.120 0.004 0.000 0.314 138 V C -0.399 175.834 176.094 0.232 0.000 1.064 138 V CA -0.811 61.640 62.300 0.251 0.000 0.952 138 V CB 1.794 33.713 31.823 0.160 0.000 1.020 138 V HN 0.424 nan 8.190 nan 0.000 0.439 139 V N 2.833 122.857 119.914 0.182 0.000 2.439 139 V HA 0.697 4.820 4.120 0.004 0.000 0.282 139 V C -0.055 176.096 176.094 0.095 0.000 1.039 139 V CA -0.267 62.130 62.300 0.162 0.000 0.913 139 V CB 1.341 33.257 31.823 0.156 0.000 0.983 139 V HN 1.079 nan 8.190 nan 0.000 0.460 140 K N 3.565 124.014 120.400 0.083 0.000 2.687 140 K HA 0.344 4.667 4.320 0.004 0.000 0.249 140 K C -0.576 176.048 176.600 0.040 0.000 0.994 140 K CA -0.261 56.057 56.287 0.052 0.000 0.913 140 K CB 0.574 33.109 32.500 0.059 0.000 1.202 140 K HN 0.649 nan 8.250 nan 0.000 0.460 141 D N 4.052 124.467 120.400 0.025 0.000 2.699 141 D HA -0.191 4.451 4.640 0.004 0.000 0.239 141 D C 0.659 176.973 176.300 0.022 0.000 1.136 141 D CA 1.703 55.713 54.000 0.017 0.000 0.668 141 D CB -1.117 39.691 40.800 0.014 0.000 1.060 141 D HN 1.130 nan 8.370 nan 0.000 0.429 142 G N -0.472 108.344 108.800 0.027 0.000 2.228 142 G HA2 -0.401 3.562 3.960 0.004 0.000 0.270 142 G HA3 -0.401 3.562 3.960 0.004 0.000 0.270 142 G C 0.436 175.388 174.900 0.087 0.000 0.976 142 G CA 1.281 46.404 45.100 0.038 0.000 0.636 142 G HN 0.493 nan 8.290 nan 0.000 0.542 143 K N -0.179 120.264 120.400 0.071 0.000 2.123 143 K HA 0.721 5.044 4.320 0.004 0.000 0.259 143 K C 0.532 177.181 176.600 0.082 0.000 0.960 143 K CA -0.769 55.552 56.287 0.057 0.000 0.872 143 K CB 1.329 33.834 32.500 0.008 0.000 1.079 143 K HN 0.150 nan 8.250 nan 0.000 0.440 144 L N 2.018 123.276 121.223 0.058 0.000 2.371 144 L HA 0.307 4.650 4.340 0.004 0.000 0.272 144 L C -0.177 176.745 176.870 0.086 0.000 1.124 144 L CA -0.081 54.833 54.840 0.124 0.000 0.816 144 L CB 0.839 42.999 42.059 0.168 0.000 1.129 144 L HN 0.663 nan 8.230 nan 0.000 0.448 145 D N 1.162 121.723 120.400 0.269 0.000 2.570 145 D HA 0.537 5.180 4.640 0.004 0.000 0.244 145 D C -1.382 175.242 176.300 0.540 0.000 1.178 145 D CA -0.282 53.932 54.000 0.358 0.000 0.881 145 D CB 2.639 43.560 40.800 0.203 0.000 1.453 145 D HN 0.044 nan 8.370 nan 0.000 0.447 146 V N 1.525 121.770 119.914 0.553 0.000 2.513 146 V HA 0.752 4.874 4.120 0.004 0.000 0.299 146 V C -0.045 176.238 176.094 0.315 0.000 1.035 146 V CA -0.493 62.091 62.300 0.475 0.000 0.889 146 V CB 1.373 33.455 31.823 0.433 0.000 0.988 146 V HN 0.543 nan 8.190 nan 0.000 0.440 147 V N 1.736 121.829 119.914 0.298 0.000 3.232 147 V HA 1.002 5.124 4.120 0.004 0.000 0.303 147 V C -0.583 175.670 176.094 0.263 0.000 1.311 147 V CA -0.416 62.028 62.300 0.240 0.000 1.061 147 V CB 1.971 33.934 31.823 0.234 0.000 1.085 147 V HN 0.992 nan 8.190 nan 0.000 0.447 148 S N 0.318 116.154 115.700 0.227 0.000 2.661 148 S HA 0.982 5.455 4.470 0.004 0.000 0.285 148 S C -0.402 174.378 174.600 0.299 0.000 1.138 148 S CA -0.004 58.342 58.200 0.242 0.000 0.855 148 S CB 2.037 65.269 63.200 0.052 0.000 1.136 148 S HN 2.356 nan 8.310 nan 0.000 0.484 149 T N -1.531 113.232 114.554 0.349 0.000 2.896 149 T HA 0.831 5.184 4.350 0.004 0.000 0.297 149 T C -0.175 174.667 174.700 0.236 0.000 1.108 149 T CA -0.643 61.640 62.100 0.306 0.000 1.004 149 T CB 1.145 70.268 68.868 0.425 0.000 1.159 149 T HN 1.382 nan 8.240 nan 0.000 0.499 150 A N 2.514 125.436 122.820 0.169 0.000 2.354 150 A HA 0.652 4.975 4.320 0.004 0.000 0.269 150 A C 0.983 178.694 177.584 0.212 0.000 1.109 150 A CA -0.416 51.696 52.037 0.126 0.000 0.800 150 A CB -0.658 18.387 19.000 0.074 0.000 1.045 150 A HN 1.049 nan 8.150 nan 0.000 0.489 151 N N 0.510 119.323 118.700 0.187 0.000 1.194 151 N HA -0.216 4.527 4.740 0.004 0.000 0.131 151 N C 0.236 176.202 175.510 0.760 0.000 0.688 151 N CA 1.721 55.052 53.050 0.467 0.000 0.927 151 N CB -0.671 38.021 38.487 0.341 0.000 1.224 151 N HN 0.771 nan 8.380 nan 0.000 0.529 152 Q N 1.958 122.036 119.800 0.464 0.000 2.220 152 Q HA 0.210 4.553 4.340 0.004 0.000 0.205 152 Q C -0.810 175.217 176.000 0.045 0.000 0.865 152 Q CA 0.113 56.031 55.803 0.192 0.000 0.960 152 Q CB -0.187 28.513 28.738 -0.063 0.000 1.097 152 Q HN 0.416 nan 8.270 nan 0.000 0.493 153 D N 1.722 122.198 120.400 0.126 0.000 2.472 153 D HA 0.014 4.656 4.640 0.004 0.000 0.237 153 D C 0.073 176.363 176.300 -0.016 0.000 1.141 153 D CA 0.606 54.634 54.000 0.046 0.000 0.875 153 D CB 0.630 41.481 40.800 0.085 0.000 1.192 153 D HN -0.059 nan 8.370 nan 0.000 0.450 154 N N 1.522 120.114 118.700 -0.179 0.000 2.258 154 N HA 0.206 4.949 4.740 0.004 0.000 0.299 154 N C -2.239 173.012 175.510 -0.433 0.000 1.047 154 N CA -1.984 50.788 53.050 -0.464 0.000 0.814 154 N CB 2.427 40.611 38.487 -0.505 0.000 1.413 154 N HN -0.156 nan 8.380 nan 0.000 0.478 155 P HA -0.065 nan 4.420 nan 0.000 0.220 155 P C 1.487 178.635 177.300 -0.253 0.000 1.144 155 P CA 0.925 63.808 63.100 -0.361 0.000 0.800 155 P CB 0.361 31.826 31.700 -0.391 0.000 0.772 156 L N -1.959 119.085 121.223 -0.297 0.000 2.265 156 L HA -0.117 4.226 4.340 0.004 0.000 0.215 156 L C 2.091 178.879 176.870 -0.137 0.000 1.117 156 L CA 1.285 56.008 54.840 -0.194 0.000 0.782 156 L CB -0.769 41.167 42.059 -0.205 0.000 0.914 156 L HN 0.071 nan 8.230 nan 0.000 0.441 157 M N -0.485 119.030 119.600 -0.143 0.000 2.659 157 M HA 0.161 4.644 4.480 0.004 0.000 0.243 157 M C 0.985 177.247 176.300 -0.063 0.000 1.111 157 M CA 0.423 55.669 55.300 -0.090 0.000 1.070 157 M CB -0.326 32.224 32.600 -0.083 0.000 1.525 157 M HN 0.283 nan 8.290 nan 0.000 0.517 158 G N 1.322 110.081 108.800 -0.069 0.000 2.787 158 G HA2 -0.243 3.719 3.960 0.004 0.000 0.685 158 G HA3 -0.243 3.719 3.960 0.004 0.000 0.685 158 G C 0.045 174.927 174.900 -0.031 0.000 1.437 158 G CA -0.026 45.048 45.100 -0.044 0.000 0.872 158 G HN 0.504 nan 8.290 nan 0.000 0.566 159 E N 0.292 120.482 120.200 -0.018 0.000 2.118 159 E HA -0.058 4.295 4.350 0.004 0.000 0.195 159 E C 2.866 179.465 176.600 -0.002 0.000 0.992 159 E CA 2.467 58.863 56.400 -0.006 0.000 0.804 159 E CB -0.314 29.387 29.700 0.001 0.000 0.741 159 E HN 1.218 nan 8.360 nan 0.000 0.458 160 A N 0.264 123.082 122.820 -0.004 0.000 1.908 160 A HA -0.177 4.145 4.320 0.004 0.000 0.218 160 A C 2.129 179.713 177.584 -0.000 0.000 1.181 160 A CA 1.645 53.682 52.037 -0.001 0.000 0.627 160 A CB -0.404 18.595 19.000 -0.002 0.000 0.818 160 A HN 0.366 nan 8.150 nan 0.000 0.445 161 I N -1.785 118.782 120.570 -0.006 0.000 2.729 161 I HA 0.043 4.216 4.170 0.004 0.000 0.256 161 I C 2.519 178.637 176.117 0.002 0.000 1.115 161 I CA 0.876 62.173 61.300 -0.004 0.000 1.446 161 I CB 0.051 38.043 38.000 -0.014 0.000 1.176 161 I HN 0.266 nan 8.210 nan 0.000 0.446 162 A N -0.196 122.620 122.820 -0.007 0.000 2.238 162 A HA 0.387 4.710 4.320 0.004 0.000 0.210 162 A C 1.844 179.442 177.584 0.023 0.000 1.179 162 A CA 0.780 52.819 52.037 0.004 0.000 0.827 162 A CB -0.301 18.680 19.000 -0.031 0.000 0.856 162 A HN 0.536 nan 8.150 nan 0.000 0.488 163 G N -1.520 107.290 108.800 0.017 0.000 2.253 163 G HA2 -0.187 3.776 3.960 0.004 0.000 0.251 163 G HA3 -0.187 3.776 3.960 0.004 0.000 0.251 163 G C 0.495 175.412 174.900 0.028 0.000 0.998 163 G CA 0.820 45.935 45.100 0.026 0.000 0.621 163 G HN 1.834 nan 8.290 nan 0.000 0.524 164 V N -2.693 117.233 119.914 0.020 0.000 3.165 164 V HA 1.018 5.141 4.120 0.004 0.000 0.309 164 V C -0.084 176.004 176.094 -0.011 0.000 1.267 164 V CA 0.331 62.644 62.300 0.022 0.000 1.067 164 V CB 1.516 33.372 31.823 0.054 0.000 1.082 164 V HN 1.960 nan 8.190 nan 0.000 0.451 165 S N -1.283 114.411 115.700 -0.010 0.000 2.643 165 S HA 1.018 5.491 4.470 0.004 0.000 0.270 165 S C -0.111 174.473 174.600 -0.026 0.000 1.166 165 S CA 0.147 58.326 58.200 -0.035 0.000 0.815 165 S CB 1.042 64.231 63.200 -0.019 0.000 1.139 165 S HN 3.058 nan 8.310 nan 0.000 0.472 166 G N -0.176 108.600 108.800 -0.039 0.000 2.371 166 G HA2 0.292 4.255 3.960 0.004 0.000 0.663 166 G HA3 0.292 4.255 3.960 0.004 0.000 0.663 166 G C -0.961 173.904 174.900 -0.058 0.000 1.311 166 G CA -0.379 44.710 45.100 -0.018 0.000 0.985 166 G HN 1.221 nan 8.290 nan 0.000 0.566 167 T N 3.445 117.987 114.554 -0.020 0.000 2.756 167 T HA 0.633 4.986 4.350 0.004 0.000 0.290 167 T C -2.468 172.233 174.700 0.001 0.000 0.985 167 T CA -0.805 61.273 62.100 -0.038 0.000 0.955 167 T CB 1.848 70.712 68.868 -0.008 0.000 0.930 167 T HN 0.501 nan 8.240 nan 0.000 0.451 168 P HA 0.219 nan 4.420 nan 0.000 0.271 168 P C 0.632 178.013 177.300 0.136 0.000 1.220 168 P CA -0.271 62.856 63.100 0.046 0.000 0.768 168 P CB 0.456 32.050 31.700 -0.175 0.000 0.848 169 I N 0.675 121.386 120.570 0.235 0.000 4.323 169 I HA 0.405 4.577 4.170 0.004 0.000 0.328 169 I C -0.252 176.017 176.117 0.253 0.000 1.310 169 I CA 0.056 61.490 61.300 0.223 0.000 1.186 169 I CB 0.471 38.611 38.000 0.233 0.000 1.130 169 I HN 0.101 nan 8.210 nan 0.000 0.411 170 L N 1.379 122.816 121.223 0.357 0.000 2.472 170 L HA 0.928 5.270 4.340 0.004 0.000 0.260 170 L C -0.922 176.288 176.870 0.567 0.000 0.963 170 L CA -0.167 54.894 54.840 0.369 0.000 0.829 170 L CB 2.173 44.381 42.059 0.248 0.000 1.348 170 L HN 0.139 nan 8.230 nan 0.000 0.408 171 G N 2.257 111.346 108.800 0.482 0.000 2.733 171 G HA2 0.585 4.548 3.960 0.004 0.000 0.297 171 G HA3 0.585 4.548 3.960 0.004 0.000 0.297 171 G C -2.282 172.732 174.900 0.191 0.000 1.422 171 G CA -0.493 44.733 45.100 0.210 0.000 0.942 171 G HN 0.742 nan 8.290 nan 0.000 0.510 172 V N 1.529 121.326 119.914 -0.195 0.000 2.487 172 V HA 0.521 4.644 4.120 0.004 0.000 0.298 172 V C -0.947 174.595 176.094 -0.920 0.000 1.028 172 V CA -0.872 61.086 62.300 -0.569 0.000 0.860 172 V CB 1.645 32.886 31.823 -0.971 0.000 0.991 172 V HN 0.741 nan 8.190 nan 0.000 0.427 173 D N 4.344 123.835 120.400 -1.514 0.000 2.401 173 D HA 0.141 4.784 4.640 0.004 0.000 0.254 173 D C 0.650 176.425 176.300 -0.875 0.000 1.192 173 D CA 0.580 53.368 54.000 -2.019 0.000 0.885 173 D CB 1.666 41.165 40.800 -2.168 0.000 1.147 173 D HN 0.634 nan 8.370 nan 0.000 0.478 174 V N 1.757 121.246 119.914 -0.709 0.000 3.159 174 V HA 0.348 4.470 4.120 0.004 0.000 0.333 174 V C 0.151 176.117 176.094 -0.212 0.000 1.424 174 V CA -0.981 61.162 62.300 -0.260 0.000 1.125 174 V CB -1.025 30.659 31.823 -0.231 0.000 1.075 174 V HN 0.273 nan 8.190 nan 0.000 0.482 175 W N 1.601 122.511 121.300 -0.650 0.000 2.293 175 W HA 0.211 4.873 4.660 0.003 0.000 0.342 175 W C 1.599 177.617 176.519 -0.834 0.000 1.274 175 W CA 0.616 57.542 57.345 -0.697 0.000 1.290 175 W CB 0.247 29.103 29.460 -1.007 0.000 1.176 175 W HN 0.304 nan 8.180 nan 0.000 0.570 176 E N 0.582 120.428 120.200 -0.590 0.000 2.204 176 E HA -0.253 4.099 4.350 0.004 0.000 0.194 176 E C 2.099 178.260 176.600 -0.732 0.000 0.989 176 E CA 1.350 57.204 56.400 -0.910 0.000 0.824 176 E CB -0.213 29.135 29.700 -0.587 0.000 0.756 176 E HN 0.633 nan 8.360 nan 0.000 0.477 177 H N -0.524 118.304 119.070 -0.404 0.000 2.422 177 H HA 0.015 4.574 4.556 0.004 0.000 0.298 177 H C 1.884 176.933 175.328 -0.466 0.000 1.098 177 H CA 1.064 56.874 56.048 -0.398 0.000 1.315 177 H CB -0.129 29.294 29.762 -0.565 0.000 1.382 177 H HN 0.121 nan 8.280 nan 0.000 0.523 178 A N 1.057 123.493 122.820 -0.640 0.000 2.067 178 A HA -0.125 4.198 4.320 0.004 0.000 0.219 178 A C 1.601 179.024 177.584 -0.268 0.000 1.158 178 A CA 1.288 53.097 52.037 -0.381 0.000 0.661 178 A CB -0.669 18.120 19.000 -0.351 0.000 0.801 178 A HN 0.790 nan 8.150 nan 0.000 0.452 179 Y N -7.232 112.823 120.300 -0.409 0.000 2.590 179 Y HA 0.400 4.953 4.550 0.005 0.000 0.263 179 Y C 1.387 177.262 175.900 -0.041 0.000 1.069 179 Y CA -0.730 57.158 58.100 -0.354 0.000 1.242 179 Y CB -0.338 37.531 38.460 -0.984 0.000 1.357 179 Y HN 0.022 nan 8.280 nan 0.000 0.556 180 Y N 1.483 121.618 120.300 -0.276 0.000 2.274 180 Y HA -0.102 4.452 4.550 0.006 0.000 0.290 180 Y C 2.007 177.901 175.900 -0.010 0.000 1.145 180 Y CA 1.843 59.863 58.100 -0.134 0.000 1.203 180 Y CB -0.050 38.276 38.460 -0.223 0.000 0.984 180 Y HN 0.244 nan 8.280 nan 0.000 0.533 181 L N -0.653 120.612 121.223 0.070 0.000 2.093 181 L HA -0.213 4.129 4.340 0.004 0.000 0.208 181 L C 2.031 178.875 176.870 -0.044 0.000 1.085 181 L CA 1.644 56.506 54.840 0.035 0.000 0.755 181 L CB -0.389 41.701 42.059 0.053 0.000 0.904 181 L HN 0.209 nan 8.230 nan 0.000 0.435 182 N N -0.919 117.746 118.700 -0.058 0.000 2.368 182 N HA -0.093 4.649 4.740 0.004 0.000 0.178 182 N C 1.345 176.613 175.510 -0.403 0.000 1.021 182 N CA 1.120 54.020 53.050 -0.249 0.000 0.875 182 N CB 0.152 38.465 38.487 -0.289 0.000 1.020 182 N HN 0.209 nan 8.380 nan 0.000 0.433 183 Y N 0.061 120.344 120.300 -0.030 0.000 2.445 183 Y HA 0.297 4.849 4.550 0.004 0.000 0.247 183 Y C 0.776 176.569 175.900 -0.179 0.000 1.129 183 Y CA -0.451 57.622 58.100 -0.044 0.000 1.251 183 Y CB 0.319 38.802 38.460 0.038 0.000 1.176 183 Y HN -0.141 nan 8.280 nan 0.000 0.522 184 Q N 0.530 120.129 119.800 -0.335 0.000 1.932 184 Q HA -0.370 3.973 4.340 0.004 0.000 0.407 184 Q C 1.355 177.011 176.000 -0.574 0.000 0.787 184 Q CA 1.925 57.092 55.803 -1.060 0.000 0.852 184 Q CB -1.294 27.061 28.738 -0.639 0.000 3.472 184 Q HN 0.550 nan 8.270 nan 0.000 0.793 185 N N 1.049 119.610 118.700 -0.232 0.000 2.550 185 N HA -0.121 4.622 4.740 0.004 0.000 0.186 185 N C -0.195 175.365 175.510 0.084 0.000 1.110 185 N CA 0.882 53.996 53.050 0.107 0.000 0.912 185 N CB -0.069 38.483 38.487 0.107 0.000 0.968 185 N HN 0.353 nan 8.380 nan 0.000 0.448 186 R N 1.443 121.967 120.500 0.041 0.000 4.164 186 R HA 0.174 4.516 4.340 0.004 0.000 0.195 186 R C 1.324 177.547 176.300 -0.129 0.000 1.712 186 R CA -0.271 55.833 56.100 0.007 0.000 1.457 186 R CB 0.194 30.535 30.300 0.068 0.000 1.387 186 R HN 0.232 nan 8.270 nan 0.000 0.785 187 R N 1.851 122.211 120.500 -0.234 0.000 2.096 187 R HA -0.135 4.208 4.340 0.004 0.000 0.240 187 R C -0.820 175.262 176.300 -0.363 0.000 1.139 187 R CA 1.661 57.437 56.100 -0.540 0.000 0.952 187 R CB -0.579 29.455 30.300 -0.444 0.000 0.854 187 R HN 0.260 nan 8.270 nan 0.000 0.436 188 P HA -0.099 nan 4.420 nan 0.000 0.218 188 P C 0.205 177.406 177.300 -0.164 0.000 1.148 188 P CA 1.328 64.329 63.100 -0.164 0.000 0.822 188 P CB -0.013 31.633 31.700 -0.089 0.000 0.784 189 D N -1.906 118.404 120.400 -0.150 0.000 2.117 189 D HA -0.185 4.457 4.640 0.004 0.000 0.198 189 D C 1.808 177.860 176.300 -0.413 0.000 0.982 189 D CA 1.054 54.987 54.000 -0.112 0.000 0.828 189 D CB -1.135 39.733 40.800 0.114 0.000 0.967 189 D HN 0.186 nan 8.370 nan 0.000 0.464 190 Y N 1.636 121.355 120.300 -0.968 0.000 2.097 190 Y HA -0.197 4.356 4.550 0.005 0.000 0.282 190 Y C 2.061 177.639 175.900 -0.538 0.000 1.152 190 Y CA 1.420 58.827 58.100 -1.154 0.000 1.136 190 Y CB -0.639 37.195 38.460 -1.044 0.000 0.975 190 Y HN -0.075 nan 8.280 nan 0.000 0.498 191 L N -0.112 120.732 121.223 -0.632 0.000 2.079 191 L HA -0.244 4.099 4.340 0.004 0.000 0.210 191 L C 2.787 179.419 176.870 -0.395 0.000 1.081 191 L CA 1.265 55.743 54.840 -0.604 0.000 0.752 191 L CB -1.020 40.809 42.059 -0.384 0.000 0.896 191 L HN 0.393 nan 8.230 nan 0.000 0.433 192 A N -0.128 122.589 122.820 -0.171 0.000 1.898 192 A HA -0.091 4.231 4.320 0.004 0.000 0.216 192 A C 2.534 180.152 177.584 0.058 0.000 1.181 192 A CA 1.486 53.564 52.037 0.068 0.000 0.620 192 A CB -0.608 18.438 19.000 0.076 0.000 0.819 192 A HN 0.384 nan 8.150 nan 0.000 0.442 193 A N -1.090 121.710 122.820 -0.033 0.000 1.933 193 A HA -0.039 4.284 4.320 0.004 0.000 0.218 193 A C 1.955 179.480 177.584 -0.097 0.000 1.175 193 A CA 1.524 53.583 52.037 0.037 0.000 0.628 193 A CB -0.748 18.377 19.000 0.209 0.000 0.814 193 A HN 0.616 nan 8.150 nan 0.000 0.444 194 F N -0.310 119.384 119.950 -0.427 0.000 2.063 194 F HA -0.287 4.243 4.527 0.005 0.000 0.298 194 F C 1.982 177.549 175.800 -0.388 0.000 1.105 194 F CA 1.938 59.623 58.000 -0.524 0.000 1.215 194 F CB -0.824 37.674 39.000 -0.837 0.000 0.972 194 F HN 0.453 nan 8.300 nan 0.000 0.483 195 W N 0.722 121.931 121.300 -0.151 0.000 2.313 195 W HA -0.278 4.384 4.660 0.005 0.000 0.293 195 W C 2.311 178.718 176.519 -0.186 0.000 1.216 195 W CA 0.903 58.170 57.345 -0.130 0.000 1.223 195 W CB -0.833 28.649 29.460 0.037 0.000 1.138 195 W HN 0.017 nan 8.180 nan 0.000 0.535 196 N N 0.345 118.986 118.700 -0.098 0.000 2.205 196 N HA -0.140 4.602 4.740 0.004 0.000 0.186 196 N C 1.564 176.884 175.510 -0.316 0.000 1.015 196 N CA 2.195 55.071 53.050 -0.289 0.000 0.862 196 N CB -0.549 37.427 38.487 -0.852 0.000 0.986 196 N HN 0.278 nan 8.380 nan 0.000 0.429 197 V N -2.590 117.075 119.914 -0.414 0.000 3.528 197 V HA 0.255 4.378 4.120 0.004 0.000 0.294 197 V C 0.777 176.570 176.094 -0.502 0.000 1.404 197 V CA -0.299 61.776 62.300 -0.376 0.000 1.065 197 V CB -0.139 31.507 31.823 -0.296 0.000 0.904 197 V HN -0.232 nan 8.190 nan 0.000 0.435 198 V N 3.367 122.882 119.914 -0.665 0.000 2.617 198 V HA 0.082 4.205 4.120 0.004 0.000 0.304 198 V C 0.671 176.411 176.094 -0.591 0.000 1.040 198 V CA 0.578 62.393 62.300 -0.808 0.000 1.149 198 V CB 0.321 31.478 31.823 -1.111 0.000 0.914 198 V HN 0.670 nan 8.190 nan 0.000 0.487 199 N N 4.000 122.417 118.700 -0.471 0.000 2.469 199 N HA 0.141 4.883 4.740 0.004 0.000 0.239 199 N C 0.310 175.658 175.510 -0.271 0.000 1.053 199 N CA -0.331 52.564 53.050 -0.258 0.000 0.937 199 N CB 0.487 38.906 38.487 -0.112 0.000 1.163 199 N HN 0.678 nan 8.380 nan 0.000 0.509 200 W N 1.895 123.181 121.300 -0.023 0.000 2.584 200 W HA 0.038 4.701 4.660 0.005 0.000 0.264 200 W C 1.557 178.070 176.519 -0.010 0.000 1.264 200 W CA -0.211 57.122 57.345 -0.020 0.000 1.306 200 W CB 0.382 29.803 29.460 -0.065 0.000 1.110 200 W HN 0.460 nan 8.180 nan 0.000 0.606 201 D N 0.578 121.082 120.400 0.173 0.000 2.092 201 D HA -0.230 4.413 4.640 0.004 0.000 0.193 201 D C 1.780 178.139 176.300 0.099 0.000 0.994 201 D CA 1.828 55.896 54.000 0.114 0.000 0.828 201 D CB -0.457 40.388 40.800 0.076 0.000 0.963 201 D HN 0.204 nan 8.370 nan 0.000 0.450 202 E N 0.953 121.194 120.200 0.067 0.000 2.077 202 E HA -0.116 4.237 4.350 0.004 0.000 0.193 202 E C 2.092 178.743 176.600 0.084 0.000 0.989 202 E CA 0.634 57.071 56.400 0.062 0.000 0.800 202 E CB -0.198 29.526 29.700 0.039 0.000 0.746 202 E HN 0.020 nan 8.360 nan 0.000 0.452 203 V N 0.111 120.076 119.914 0.084 0.000 2.358 203 V HA -0.218 3.905 4.120 0.004 0.000 0.246 203 V C 2.419 178.636 176.094 0.205 0.000 1.047 203 V CA 1.813 64.195 62.300 0.137 0.000 1.035 203 V CB -0.651 31.246 31.823 0.122 0.000 0.658 203 V HN 0.249 nan 8.190 nan 0.000 0.452 204 S N -0.878 114.948 115.700 0.210 0.000 2.356 204 S HA -0.231 4.242 4.470 0.004 0.000 0.223 204 S C 2.092 176.804 174.600 0.187 0.000 1.032 204 S CA 1.569 59.891 58.200 0.202 0.000 1.005 204 S CB -0.290 63.001 63.200 0.151 0.000 0.867 204 S HN 0.495 nan 8.310 nan 0.000 0.449 205 K N 0.595 121.076 120.400 0.134 0.000 2.052 205 K HA -0.198 4.124 4.320 0.004 0.000 0.215 205 K C 2.273 178.934 176.600 0.101 0.000 1.053 205 K CA 1.674 58.020 56.287 0.100 0.000 0.934 205 K CB -0.165 32.382 32.500 0.079 0.000 0.717 205 K HN 0.216 nan 8.250 nan 0.000 0.450 206 R N -1.028 119.544 120.500 0.121 0.000 2.115 206 R HA -0.131 4.212 4.340 0.004 0.000 0.226 206 R C 2.241 178.627 176.300 0.144 0.000 1.100 206 R CA 1.145 57.312 56.100 0.113 0.000 0.980 206 R CB -0.423 29.949 30.300 0.120 0.000 0.875 206 R HN 0.296 nan 8.270 nan 0.000 0.445 207 Y N 1.540 121.882 120.300 0.071 0.000 2.114 207 Y HA -0.294 4.258 4.550 0.004 0.000 0.282 207 Y C 2.217 178.144 175.900 0.045 0.000 1.165 207 Y CA 1.323 59.461 58.100 0.064 0.000 1.148 207 Y CB -0.670 37.830 38.460 0.067 0.000 0.972 207 Y HN 0.064 nan 8.280 nan 0.000 0.504 208 A N 0.520 123.325 122.820 -0.024 0.000 1.865 208 A HA -0.168 4.154 4.320 0.004 0.000 0.217 208 A C 2.516 180.028 177.584 -0.119 0.000 1.191 208 A CA 2.583 54.553 52.037 -0.112 0.000 0.623 208 A CB -1.672 17.330 19.000 0.002 0.000 0.826 208 A HN 0.643 nan 8.150 nan 0.000 0.444 209 A N -0.142 122.649 122.820 -0.047 0.000 1.841 209 A HA 0.090 4.413 4.320 0.004 0.000 0.216 209 A C 2.563 180.109 177.584 -0.063 0.000 1.199 209 A CA 2.685 54.699 52.037 -0.037 0.000 0.621 209 A CB -1.387 17.611 19.000 -0.003 0.000 0.835 209 A HN 1.339 nan 8.150 nan 0.000 0.445 210 A N -0.840 121.947 122.820 -0.055 0.000 2.093 210 A HA -0.120 4.203 4.320 0.004 0.000 0.222 210 A C 1.582 179.101 177.584 -0.107 0.000 1.162 210 A CA 1.475 53.480 52.037 -0.054 0.000 0.655 210 A CB -0.390 18.606 19.000 -0.005 0.000 0.805 210 A HN 0.501 nan 8.150 nan 0.000 0.461 211 K N 0.000 120.276 120.400 -0.207 0.000 2.780 211 K HA 0.000 4.323 4.320 0.004 0.000 0.191 211 K CA 0.000 56.156 56.287 -0.219 0.000 0.838 211 K CB 0.000 32.280 32.500 -0.367 0.000 1.064 211 K HN 0.000 nan 8.250 nan 0.000 0.543