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 1bhn_1_F DATA FIRST_RESID 2 DATA SEQUENCE ANSERTFIAI KPDGVQRGLI GEIIKRFEQK GFRLVAMKFM RASEDLLKEH DATA SEQUENCE YIDLKDRPFF AGLVKYMHSG PVVAMVWEGL NVVKTGRVML GETNPADSKP DATA SEQUENCE GTIRGDFCIQ VGRNIIHGSD SVESAEKEIA LWFHPEELVN YKSCAQNWIY DATA SEQUENCE E 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 0.000 177.559 177.584 -0.041 0.000 1.274 2 A CA 0.000 52.018 52.037 -0.031 0.000 0.836 2 A CB 0.000 18.997 19.000 -0.004 0.000 0.831 3 N N 0.451 119.081 118.700 -0.117 0.000 2.325 3 N HA 0.035 4.775 4.740 -0.001 0.000 0.182 3 N C 1.266 176.692 175.510 -0.140 0.000 1.088 3 N CA 1.097 54.007 53.050 -0.233 0.000 0.879 3 N CB 0.416 38.581 38.487 -0.536 0.000 0.983 3 N HN 0.496 nan 8.380 nan 0.000 0.471 4 S N -0.665 114.983 115.700 -0.087 0.000 2.561 4 S HA 0.147 4.616 4.470 -0.001 0.000 0.245 4 S C 0.195 174.787 174.600 -0.013 0.000 1.001 4 S CA -0.636 57.536 58.200 -0.046 0.000 1.002 4 S CB -0.254 62.918 63.200 -0.046 0.000 0.805 4 S HN 0.231 nan 8.310 nan 0.000 0.458 5 E N 1.846 122.047 120.200 0.001 0.000 2.259 5 E HA 0.337 4.687 4.350 -0.001 0.000 0.281 5 E C -0.665 175.944 176.600 0.016 0.000 1.037 5 E CA -0.637 55.769 56.400 0.011 0.000 0.854 5 E CB 0.512 30.223 29.700 0.018 0.000 1.051 5 E HN 0.299 nan 8.360 nan 0.000 0.409 6 R N 2.481 122.990 120.500 0.016 0.000 2.732 6 R HA 0.558 4.898 4.340 -0.001 0.000 0.278 6 R C -0.541 175.778 176.300 0.031 0.000 0.976 6 R CA -0.746 55.367 56.100 0.021 0.000 0.963 6 R CB 1.938 32.249 30.300 0.018 0.000 1.150 6 R HN 0.410 nan 8.270 nan 0.000 0.478 7 T N 0.586 115.163 114.554 0.038 0.000 2.883 7 T HA 0.582 4.931 4.350 -0.001 0.000 0.296 7 T C -1.815 172.948 174.700 0.106 0.000 1.117 7 T CA -0.641 61.493 62.100 0.056 0.000 1.006 7 T CB 0.718 69.572 68.868 -0.023 0.000 1.191 7 T HN 0.379 nan 8.240 nan 0.000 0.508 8 F N 4.482 124.418 119.950 -0.024 0.000 2.426 8 F HA 0.728 5.255 4.527 -0.001 0.000 0.348 8 F C -1.335 174.401 175.800 -0.107 0.000 1.124 8 F CA -1.371 56.605 58.000 -0.041 0.000 1.008 8 F CB 0.565 39.555 39.000 -0.016 0.000 1.139 8 F HN 0.263 nan 8.300 nan 0.000 0.452 9 I N 6.077 126.103 120.570 -0.907 0.000 2.447 9 I HA 0.523 4.692 4.170 -0.001 0.000 0.287 9 I C -0.498 175.012 176.117 -1.010 0.000 1.023 9 I CA -0.799 59.986 61.300 -0.859 0.000 1.083 9 I CB 1.137 38.802 38.000 -0.558 0.000 1.245 9 I HN 0.770 nan 8.210 nan 0.000 0.434 10 A N 7.615 129.902 122.820 -0.889 0.000 2.331 10 A HA 0.814 5.134 4.320 -0.001 0.000 0.320 10 A C -0.578 176.896 177.584 -0.183 0.000 1.138 10 A CA -0.485 51.237 52.037 -0.525 0.000 0.790 10 A CB 1.037 19.698 19.000 -0.566 0.000 1.206 10 A HN 0.646 nan 8.150 nan 0.000 0.470 11 I N 2.425 122.934 120.570 -0.102 0.000 2.359 11 I HA 0.236 4.406 4.170 -0.001 0.000 0.294 11 I C 0.325 176.460 176.117 0.031 0.000 0.987 11 I CA -0.380 60.909 61.300 -0.019 0.000 1.225 11 I CB 1.782 39.777 38.000 -0.008 0.000 1.366 11 I HN 0.703 nan 8.210 nan 0.000 0.466 12 K N 6.684 127.123 120.400 0.065 0.000 2.117 12 K HA 0.260 4.579 4.320 -0.001 0.000 0.240 12 K C -1.766 174.876 176.600 0.069 0.000 1.031 12 K CA -1.208 55.116 56.287 0.063 0.000 0.909 12 K CB 0.006 32.571 32.500 0.107 0.000 1.097 12 K HN 0.248 nan 8.250 nan 0.000 0.492 13 P HA -0.188 nan 4.420 nan 0.000 0.221 13 P C 0.142 177.541 177.300 0.166 0.000 1.145 13 P CA 1.278 64.422 63.100 0.073 0.000 0.795 13 P CB 0.041 31.729 31.700 -0.020 0.000 0.775 14 D N -0.981 119.555 120.400 0.226 0.000 2.194 14 D HA -0.060 4.579 4.640 -0.001 0.000 0.204 14 D C 2.188 178.550 176.300 0.103 0.000 0.964 14 D CA 1.318 55.429 54.000 0.185 0.000 0.846 14 D CB -1.511 39.410 40.800 0.201 0.000 0.962 14 D HN 0.126 nan 8.370 nan 0.000 0.490 15 G N 1.430 110.279 108.800 0.082 0.000 2.484 15 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.215 15 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.215 15 G C 1.849 176.757 174.900 0.013 0.000 1.219 15 G CA 1.825 46.937 45.100 0.019 0.000 0.791 15 G HN 0.270 nan 8.290 nan 0.000 0.550 16 V N 0.615 120.561 119.914 0.054 0.000 2.332 16 V HA -0.230 3.890 4.120 -0.001 0.000 0.248 16 V C 2.903 179.036 176.094 0.065 0.000 1.055 16 V CA 1.994 64.335 62.300 0.069 0.000 1.038 16 V CB -0.661 31.270 31.823 0.179 0.000 0.651 16 V HN 0.293 nan 8.190 nan 0.000 0.450 17 Q N 0.498 120.347 119.800 0.081 0.000 2.167 17 Q HA -0.063 4.277 4.340 -0.001 0.000 0.202 17 Q C 1.516 177.542 176.000 0.043 0.000 0.970 17 Q CA 1.128 56.974 55.803 0.072 0.000 0.855 17 Q CB -0.083 28.710 28.738 0.091 0.000 0.911 17 Q HN 0.666 nan 8.270 nan 0.000 0.438 18 R N 0.076 120.594 120.500 0.029 0.000 3.130 18 R HA 0.323 4.662 4.340 -0.001 0.000 0.348 18 R C 0.265 176.550 176.300 -0.025 0.000 1.241 18 R CA 0.089 56.196 56.100 0.013 0.000 1.141 18 R CB 0.272 30.586 30.300 0.023 0.000 1.453 18 R HN 0.095 nan 8.270 nan 0.000 0.590 19 G N 1.685 110.465 108.800 -0.033 0.000 2.306 19 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.274 19 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.274 19 G C 0.306 175.132 174.900 -0.124 0.000 0.890 19 G CA 0.294 45.356 45.100 -0.064 0.000 1.298 19 G HN 0.516 nan 8.290 nan 0.000 0.445 20 L N -0.355 120.772 121.223 -0.160 0.000 3.184 20 L HA 0.354 4.693 4.340 -0.001 0.000 0.283 20 L C 2.338 179.106 176.870 -0.170 0.000 1.218 20 L CA -0.564 54.119 54.840 -0.261 0.000 1.028 20 L CB -0.023 41.772 42.059 -0.441 0.000 1.400 20 L HN 0.366 nan 8.230 nan 0.000 0.591 21 I N 1.121 121.624 120.570 -0.112 0.000 2.163 21 I HA -0.193 3.976 4.170 -0.001 0.000 0.243 21 I C 2.606 178.691 176.117 -0.054 0.000 1.085 21 I CA 1.867 63.118 61.300 -0.081 0.000 1.347 21 I CB -0.453 37.482 38.000 -0.109 0.000 1.044 21 I HN 0.399 nan 8.210 nan 0.000 0.408 22 G N 0.426 109.190 108.800 -0.060 0.000 2.511 22 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.216 22 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.216 22 G C 1.487 176.386 174.900 -0.002 0.000 1.218 22 G CA 0.591 45.676 45.100 -0.024 0.000 0.788 22 G HN 0.248 nan 8.290 nan 0.000 0.560 23 E N 0.629 120.804 120.200 -0.043 0.000 2.068 23 E HA -0.200 4.149 4.350 -0.001 0.000 0.207 23 E C 2.621 179.225 176.600 0.006 0.000 1.032 23 E CA 1.236 57.616 56.400 -0.033 0.000 0.839 23 E CB -0.574 29.019 29.700 -0.178 0.000 0.758 23 E HN 0.560 nan 8.360 nan 0.000 0.457 24 I N 0.649 121.196 120.570 -0.040 0.000 2.091 24 I HA -0.309 3.860 4.170 -0.001 0.000 0.239 24 I C 2.624 178.838 176.117 0.162 0.000 1.061 24 I CA 1.269 62.605 61.300 0.061 0.000 1.317 24 I CB -0.510 37.507 38.000 0.027 0.000 1.031 24 I HN 0.060 nan 8.210 nan 0.000 0.401 25 I N 0.892 121.554 120.570 0.153 0.000 2.335 25 I HA -0.327 3.842 4.170 -0.001 0.000 0.251 25 I C 2.667 178.947 176.117 0.271 0.000 1.129 25 I CA 1.460 62.932 61.300 0.287 0.000 1.402 25 I CB -0.460 37.698 38.000 0.263 0.000 1.069 25 I HN 0.282 nan 8.210 nan 0.000 0.424 26 K N 1.309 121.808 120.400 0.165 0.000 2.147 26 K HA -0.171 4.149 4.320 -0.001 0.000 0.205 26 K C 2.199 178.848 176.600 0.080 0.000 1.049 26 K CA 1.202 57.564 56.287 0.126 0.000 0.936 26 K CB -0.030 32.519 32.500 0.082 0.000 0.722 26 K HN 0.240 nan 8.250 nan 0.000 0.446 27 R N -0.528 120.008 120.500 0.060 0.000 2.148 27 R HA -0.095 4.245 4.340 -0.001 0.000 0.227 27 R C 2.017 178.189 176.300 -0.213 0.000 1.103 27 R CA 1.113 57.169 56.100 -0.074 0.000 0.983 27 R CB -0.236 30.013 30.300 -0.085 0.000 0.874 27 R HN 0.258 nan 8.270 nan 0.000 0.451 28 F N 1.020 120.812 119.950 -0.263 0.000 2.270 28 F HA 0.009 4.536 4.527 -0.000 0.000 0.295 28 F C 2.362 178.033 175.800 -0.214 0.000 1.087 28 F CA 0.714 58.420 58.000 -0.490 0.000 1.365 28 F CB -0.106 37.920 39.000 -1.622 0.000 1.056 28 F HN -0.018 nan 8.300 nan 0.000 0.506 29 E N 0.407 120.705 120.200 0.162 0.000 2.013 29 E HA -0.328 4.022 4.350 -0.001 0.000 0.202 29 E C 2.197 178.854 176.600 0.095 0.000 1.018 29 E CA 1.807 58.365 56.400 0.264 0.000 0.834 29 E CB -0.472 29.372 29.700 0.240 0.000 0.770 29 E HN 0.503 nan 8.360 nan 0.000 0.459 30 Q N 0.922 120.737 119.800 0.025 0.000 2.515 30 Q HA -0.199 4.141 4.340 -0.001 0.000 0.215 30 Q C 1.602 177.533 176.000 -0.114 0.000 0.983 30 Q CA 1.450 57.231 55.803 -0.036 0.000 0.905 30 Q CB -0.075 28.642 28.738 -0.036 0.000 0.961 30 Q HN -0.043 nan 8.270 nan 0.000 0.503 31 K N 0.166 120.455 120.400 -0.185 0.000 2.374 31 K HA 0.153 4.472 4.320 -0.001 0.000 0.196 31 K C 0.715 177.061 176.600 -0.423 0.000 1.023 31 K CA 0.805 56.897 56.287 -0.325 0.000 1.103 31 K CB 0.187 32.423 32.500 -0.440 0.000 0.848 31 K HN 0.353 nan 8.250 nan 0.000 0.528 32 G N 0.317 108.977 108.800 -0.232 0.000 2.132 32 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.228 32 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.228 32 G C -0.370 174.475 174.900 -0.091 0.000 1.000 32 G CA -0.129 44.871 45.100 -0.166 0.000 0.693 32 G HN 0.146 nan 8.290 nan 0.000 0.515 33 F N 0.172 120.249 119.950 0.213 0.000 2.377 33 F HA 0.690 5.217 4.527 -0.000 0.000 0.328 33 F C 1.064 177.158 175.800 0.489 0.000 1.094 33 F CA -1.293 56.918 58.000 0.351 0.000 1.093 33 F CB 1.063 40.292 39.000 0.382 0.000 1.214 33 F HN 0.081 nan 8.300 nan 0.000 0.518 34 R N 2.236 123.116 120.500 0.634 0.000 2.312 34 R HA 0.402 4.742 4.340 -0.001 0.000 0.311 34 R C -0.938 175.468 176.300 0.177 0.000 1.004 34 R CA -0.682 55.632 56.100 0.357 0.000 0.902 34 R CB 0.680 31.014 30.300 0.056 0.000 1.073 34 R HN 0.681 nan 8.270 nan 0.000 0.457 35 L N 5.816 126.931 121.223 -0.179 0.000 2.485 35 L HA 0.011 4.351 4.340 -0.001 0.000 0.279 35 L C 0.954 177.690 176.870 -0.223 0.000 1.124 35 L CA -0.241 54.157 54.840 -0.738 0.000 0.888 35 L CB 1.060 42.731 42.059 -0.646 0.000 1.217 35 L HN 0.707 nan 8.230 nan 0.000 0.464 36 V N 4.386 124.139 119.914 -0.268 0.000 2.302 36 V HA 0.030 4.149 4.120 -0.001 0.000 0.243 36 V C 0.942 176.897 176.094 -0.231 0.000 1.036 36 V CA 1.468 63.690 62.300 -0.131 0.000 1.020 36 V CB -0.062 31.655 31.823 -0.177 0.000 0.657 36 V HN 0.812 nan 8.190 nan 0.000 0.453 37 A N -0.311 122.251 122.820 -0.429 0.000 2.469 37 A HA 0.892 5.211 4.320 -0.001 0.000 0.299 37 A C -0.846 176.463 177.584 -0.459 0.000 1.098 37 A CA -0.492 51.223 52.037 -0.536 0.000 0.737 37 A CB 2.044 20.476 19.000 -0.946 0.000 1.312 37 A HN 0.302 nan 8.150 nan 0.000 0.414 38 M N 1.748 121.243 119.600 -0.175 0.000 2.373 38 M HA 0.575 5.054 4.480 -0.001 0.000 0.290 38 M C -2.030 174.418 176.300 0.247 0.000 1.143 38 M CA -0.314 55.008 55.300 0.036 0.000 0.949 38 M CB 1.779 34.317 32.600 -0.104 0.000 1.756 38 M HN 0.821 nan 8.290 nan 0.000 0.494 39 K N 4.238 124.839 120.400 0.334 0.000 2.589 39 K HA 0.282 4.601 4.320 -0.001 0.000 0.253 39 K C -2.284 174.463 176.600 0.245 0.000 0.974 39 K CA -0.637 55.803 56.287 0.255 0.000 0.835 39 K CB 1.344 34.008 32.500 0.273 0.000 1.272 39 K HN 0.600 nan 8.250 nan 0.000 0.444 40 F N 6.957 126.933 119.950 0.044 0.000 2.487 40 F HA 0.297 4.824 4.527 -0.000 0.000 0.364 40 F C -0.488 175.320 175.800 0.013 0.000 1.126 40 F CA -0.297 57.716 58.000 0.022 0.000 1.135 40 F CB 0.050 39.057 39.000 0.012 0.000 1.127 40 F HN 0.635 nan 8.300 nan 0.000 0.559 41 M N 5.001 124.602 119.600 0.002 0.000 2.421 41 M HA 0.483 4.962 4.480 -0.001 0.000 0.287 41 M C -1.031 175.155 176.300 -0.190 0.000 1.183 41 M CA -0.964 54.250 55.300 -0.143 0.000 0.916 41 M CB 2.147 34.724 32.600 -0.040 0.000 1.701 41 M HN 0.405 nan 8.290 nan 0.000 0.470 42 R N 2.299 122.630 120.500 -0.282 0.000 2.248 42 R HA 0.674 5.013 4.340 -0.001 0.000 0.328 42 R C 0.019 176.144 176.300 -0.291 0.000 1.067 42 R CA 0.181 56.094 56.100 -0.311 0.000 0.924 42 R CB 0.691 30.774 30.300 -0.362 0.000 1.013 42 R HN 0.948 nan 8.270 nan 0.000 0.454 43 A N 3.078 125.753 122.820 -0.242 0.000 2.275 43 A HA 0.197 4.517 4.320 -0.001 0.000 0.276 43 A C -0.256 177.169 177.584 -0.265 0.000 1.232 43 A CA 0.162 52.051 52.037 -0.247 0.000 0.814 43 A CB 0.237 19.139 19.000 -0.164 0.000 1.145 43 A HN 0.806 nan 8.150 nan 0.000 0.508 44 S N -1.847 113.735 115.700 -0.197 0.000 2.594 44 S HA 0.386 4.855 4.470 -0.001 0.000 0.296 44 S C 0.316 174.908 174.600 -0.015 0.000 1.124 44 S CA -0.120 58.047 58.200 -0.055 0.000 1.011 44 S CB 1.460 64.605 63.200 -0.093 0.000 1.016 44 S HN 0.700 nan 8.310 nan 0.000 0.485 45 E N 2.347 122.619 120.200 0.120 0.000 2.172 45 E HA -0.329 4.021 4.350 -0.001 0.000 0.213 45 E C 0.780 177.386 176.600 0.009 0.000 1.051 45 E CA 2.705 59.124 56.400 0.032 0.000 0.860 45 E CB -0.229 29.438 29.700 -0.056 0.000 0.755 45 E HN 0.901 nan 8.360 nan 0.000 0.462 46 D N 0.032 120.421 120.400 -0.018 0.000 2.117 46 D HA -0.176 4.463 4.640 -0.001 0.000 0.197 46 D C 1.909 178.169 176.300 -0.068 0.000 0.987 46 D CA 0.919 54.903 54.000 -0.027 0.000 0.829 46 D CB -0.195 40.573 40.800 -0.052 0.000 0.961 46 D HN 0.131 nan 8.370 nan 0.000 0.460 47 L N 0.469 121.591 121.223 -0.168 0.000 2.005 47 L HA -0.075 4.264 4.340 -0.001 0.000 0.207 47 L C 1.884 178.597 176.870 -0.262 0.000 1.072 47 L CA 1.478 56.118 54.840 -0.334 0.000 0.744 47 L CB -0.689 41.040 42.059 -0.551 0.000 0.895 47 L HN 0.101 nan 8.230 nan 0.000 0.433 48 L N -0.245 120.868 121.223 -0.183 0.000 1.991 48 L HA -0.344 3.996 4.340 -0.001 0.000 0.221 48 L C 2.760 179.727 176.870 0.161 0.000 1.079 48 L CA 2.168 56.993 54.840 -0.024 0.000 0.778 48 L CB -0.700 41.378 42.059 0.031 0.000 0.893 48 L HN 0.381 nan 8.230 nan 0.000 0.437 49 K N -0.342 120.189 120.400 0.218 0.000 2.013 49 K HA -0.287 4.033 4.320 -0.001 0.000 0.225 49 K C 1.859 178.609 176.600 0.249 0.000 1.056 49 K CA 2.021 58.558 56.287 0.416 0.000 0.971 49 K CB -0.434 32.226 32.500 0.268 0.000 0.731 49 K HN 0.333 nan 8.250 nan 0.000 0.450 50 E N -0.207 120.043 120.200 0.083 0.000 2.273 50 E HA -0.229 4.120 4.350 -0.001 0.000 0.198 50 E C 1.973 178.596 176.600 0.039 0.000 1.002 50 E CA 1.050 57.457 56.400 0.012 0.000 0.828 50 E CB -0.134 29.526 29.700 -0.066 0.000 0.747 50 E HN 0.456 nan 8.360 nan 0.000 0.491 51 H N -1.175 117.862 119.070 -0.054 0.000 2.320 51 H HA -0.055 4.501 4.556 -0.001 0.000 0.309 51 H C 0.710 176.056 175.328 0.030 0.000 1.057 51 H CA 0.649 56.640 56.048 -0.094 0.000 1.374 51 H CB 0.118 29.726 29.762 -0.257 0.000 1.421 51 H HN 0.071 nan 8.280 nan 0.000 0.532 52 Y N 1.167 121.508 120.300 0.069 0.000 2.506 52 Y HA 0.027 4.576 4.550 -0.001 0.000 0.333 52 Y C 1.928 177.953 175.900 0.208 0.000 1.177 52 Y CA -0.298 57.912 58.100 0.184 0.000 1.292 52 Y CB -0.786 37.933 38.460 0.432 0.000 1.124 52 Y HN 0.301 nan 8.280 nan 0.000 0.507 53 I N 0.057 120.710 120.570 0.138 0.000 2.286 53 I HA -0.276 3.894 4.170 -0.001 0.000 0.248 53 I C 1.810 177.872 176.117 -0.091 0.000 1.115 53 I CA 1.733 62.997 61.300 -0.060 0.000 1.392 53 I CB 0.019 38.004 38.000 -0.025 0.000 1.065 53 I HN -0.011 nan 8.210 nan 0.000 0.418 54 D N -0.089 120.308 120.400 -0.005 0.000 2.309 54 D HA -0.026 4.613 4.640 -0.001 0.000 0.212 54 D C 0.350 176.659 176.300 0.015 0.000 0.968 54 D CA 0.916 54.921 54.000 0.009 0.000 0.882 54 D CB 0.075 40.902 40.800 0.045 0.000 0.918 54 D HN 0.181 nan 8.370 nan 0.000 0.503 55 L N 0.539 121.783 121.223 0.035 0.000 2.784 55 L HA 0.188 4.528 4.340 -0.001 0.000 0.241 55 L C 1.271 178.054 176.870 -0.144 0.000 1.352 55 L CA -0.202 54.668 54.840 0.051 0.000 0.911 55 L CB 1.027 43.233 42.059 0.246 0.000 1.227 55 L HN -0.234 nan 8.230 nan 0.000 0.501 56 K N 0.347 120.557 120.400 -0.316 0.000 2.076 56 K HA -0.107 4.212 4.320 -0.001 0.000 0.204 56 K C 0.706 177.011 176.600 -0.492 0.000 1.051 56 K CA 1.935 57.836 56.287 -0.644 0.000 0.949 56 K CB 0.529 32.786 32.500 -0.406 0.000 0.726 56 K HN 0.581 nan 8.250 nan 0.000 0.443 57 D N 0.006 120.258 120.400 -0.247 0.000 2.154 57 D HA -0.060 4.580 4.640 -0.001 0.000 0.211 57 D C 0.225 176.432 176.300 -0.156 0.000 0.977 57 D CA -0.005 53.898 54.000 -0.162 0.000 0.869 57 D CB -0.470 40.253 40.800 -0.127 0.000 1.022 57 D HN -0.109 nan 8.370 nan 0.000 0.461 58 R N 1.593 121.956 120.500 -0.228 0.000 2.418 58 R HA -0.120 4.219 4.340 -0.001 0.000 0.278 58 R C -1.640 174.317 176.300 -0.571 0.000 0.947 58 R CA 0.065 55.901 56.100 -0.439 0.000 1.060 58 R CB -0.608 29.263 30.300 -0.714 0.000 0.825 58 R HN 0.141 nan 8.270 nan 0.000 0.432 59 P HA -0.304 nan 4.420 nan 0.000 0.209 59 P C 1.083 178.171 177.300 -0.352 0.000 1.080 59 P CA 2.152 65.025 63.100 -0.379 0.000 0.971 59 P CB -0.414 31.168 31.700 -0.196 0.000 0.768 60 F N -1.800 118.173 119.950 0.039 0.000 2.021 60 F HA -0.232 4.295 4.527 -0.001 0.000 0.297 60 F C 2.237 178.070 175.800 0.053 0.000 1.152 60 F CA 0.989 59.004 58.000 0.026 0.000 1.201 60 F CB -2.284 36.712 39.000 -0.006 0.000 0.951 60 F HN -0.069 nan 8.300 nan 0.000 0.504 61 F N 1.234 121.159 119.950 -0.041 0.000 2.583 61 F HA -0.533 3.994 4.527 -0.001 0.000 0.245 61 F C 2.304 178.148 175.800 0.074 0.000 1.289 61 F CA 2.718 60.734 58.000 0.025 0.000 1.753 61 F CB -1.441 37.542 39.000 -0.029 0.000 0.645 61 F HN 0.198 nan 8.300 nan 0.000 0.427 62 A N -0.032 122.849 122.820 0.101 0.000 2.225 62 A HA 0.113 4.432 4.320 -0.001 0.000 0.215 62 A C 2.218 179.743 177.584 -0.097 0.000 1.164 62 A CA 1.533 53.505 52.037 -0.108 0.000 0.710 62 A CB -1.647 17.414 19.000 0.102 0.000 0.780 62 A HN 0.884 nan 8.150 nan 0.000 0.473 63 G N -0.281 108.515 108.800 -0.007 0.000 2.408 63 G HA2 -0.059 3.901 3.960 -0.001 0.000 0.217 63 G HA3 -0.059 3.901 3.960 -0.001 0.000 0.217 63 G C 1.372 176.313 174.900 0.068 0.000 1.150 63 G CA 1.064 46.188 45.100 0.042 0.000 0.776 63 G HN 0.411 nan 8.290 nan 0.000 0.542 64 L N 1.046 122.288 121.223 0.033 0.000 1.961 64 L HA 0.019 4.359 4.340 -0.001 0.000 0.209 64 L C 3.061 179.920 176.870 -0.019 0.000 1.075 64 L CA 1.470 56.328 54.840 0.029 0.000 0.749 64 L CB -1.018 40.962 42.059 -0.131 0.000 0.890 64 L HN 0.097 nan 8.230 nan 0.000 0.433 65 V N 0.677 120.416 119.914 -0.291 0.000 2.317 65 V HA -0.366 3.753 4.120 -0.001 0.000 0.251 65 V C 2.723 178.774 176.094 -0.072 0.000 1.065 65 V CA 2.249 64.408 62.300 -0.235 0.000 1.049 65 V CB -1.056 30.483 31.823 -0.473 0.000 0.651 65 V HN 0.549 nan 8.190 nan 0.000 0.450 66 K N -0.631 119.745 120.400 -0.041 0.000 2.025 66 K HA -0.229 4.091 4.320 -0.001 0.000 0.207 66 K C 2.335 179.012 176.600 0.128 0.000 1.049 66 K CA 1.977 58.267 56.287 0.004 0.000 0.933 66 K CB -0.361 32.142 32.500 0.006 0.000 0.714 66 K HN 0.536 nan 8.250 nan 0.000 0.438 67 Y N 1.459 121.769 120.300 0.017 0.000 2.145 67 Y HA -0.101 4.449 4.550 -0.001 0.000 0.286 67 Y C 1.646 177.607 175.900 0.102 0.000 1.145 67 Y CA 1.316 59.449 58.100 0.053 0.000 1.148 67 Y CB -0.431 38.052 38.460 0.039 0.000 0.981 67 Y HN -0.022 nan 8.280 nan 0.000 0.507 68 M N 0.491 119.937 119.600 -0.257 0.000 2.826 68 M HA -0.108 4.372 4.480 -0.001 0.000 0.217 68 M C 0.510 176.795 176.300 -0.024 0.000 1.049 68 M CA 1.443 56.560 55.300 -0.305 0.000 1.052 68 M CB -1.965 30.634 32.600 -0.001 0.000 1.709 68 M HN 0.689 nan 8.290 nan 0.000 0.529 69 H N -1.823 117.173 119.070 -0.124 0.000 3.566 69 H HA 0.122 4.678 4.556 -0.001 0.000 0.259 69 H C 1.201 176.501 175.328 -0.047 0.000 1.184 69 H CA 0.528 56.530 56.048 -0.077 0.000 1.107 69 H CB 0.635 30.361 29.762 -0.061 0.000 1.726 69 H HN 0.238 nan 8.280 nan 0.000 0.743 70 S N -0.996 114.783 115.700 0.131 0.000 2.489 70 S HA 0.230 4.700 4.470 -0.001 0.000 0.228 70 S C 1.149 175.791 174.600 0.069 0.000 0.995 70 S CA 0.385 58.673 58.200 0.147 0.000 0.934 70 S CB 0.753 64.078 63.200 0.208 0.000 0.771 70 S HN 0.480 nan 8.310 nan 0.000 0.522 71 G N 1.105 109.903 108.800 -0.004 0.000 2.788 71 G HA2 0.642 4.601 3.960 -0.001 0.000 0.293 71 G HA3 0.642 4.601 3.960 -0.001 0.000 0.293 71 G C -3.471 171.360 174.900 -0.115 0.000 1.392 71 G CA -1.631 43.450 45.100 -0.032 0.000 0.810 71 G HN 0.039 nan 8.290 nan 0.000 0.508 72 P HA 0.532 nan 4.420 nan 0.000 0.278 72 P C -0.248 177.049 177.300 -0.005 0.000 1.266 72 P CA -0.539 62.404 63.100 -0.262 0.000 0.807 72 P CB 1.708 32.898 31.700 -0.851 0.000 1.094 73 V N -2.479 117.451 119.914 0.027 0.000 3.141 73 V HA 0.629 4.749 4.120 -0.001 0.000 0.312 73 V C -0.731 175.544 176.094 0.302 0.000 1.157 73 V CA -1.100 61.300 62.300 0.166 0.000 1.041 73 V CB 1.909 33.800 31.823 0.114 0.000 1.071 73 V HN 0.177 nan 8.190 nan 0.000 0.441 74 V N 2.233 122.263 119.914 0.193 0.000 2.333 74 V HA 0.748 4.867 4.120 -0.001 0.000 0.274 74 V C 0.764 176.882 176.094 0.041 0.000 1.028 74 V CA 0.116 62.511 62.300 0.158 0.000 0.851 74 V CB 0.748 32.604 31.823 0.055 0.000 1.000 74 V HN 1.319 nan 8.190 nan 0.000 0.456 75 A N 6.844 129.717 122.820 0.088 0.000 2.363 75 A HA 0.874 5.194 4.320 -0.001 0.000 0.270 75 A C -0.312 177.416 177.584 0.240 0.000 1.121 75 A CA -0.176 51.918 52.037 0.096 0.000 0.800 75 A CB 0.444 19.474 19.000 0.051 0.000 1.052 75 A HN 0.837 nan 8.150 nan 0.000 0.493 76 M N 1.840 121.490 119.600 0.083 0.000 2.470 76 M HA 0.462 4.942 4.480 -0.001 0.000 0.285 76 M C -1.456 174.773 176.300 -0.119 0.000 1.213 76 M CA -0.391 54.855 55.300 -0.089 0.000 0.901 76 M CB 2.785 35.293 32.600 -0.154 0.000 1.718 76 M HN 0.385 nan 8.290 nan 0.000 0.469 77 V N 0.757 120.469 119.914 -0.336 0.000 2.656 77 V HA 0.625 4.745 4.120 -0.001 0.000 0.307 77 V C -1.699 174.152 176.094 -0.405 0.000 1.051 77 V CA -0.649 61.504 62.300 -0.246 0.000 0.893 77 V CB 1.823 33.515 31.823 -0.218 0.000 0.999 77 V HN 0.892 nan 8.190 nan 0.000 0.426 78 W N 1.338 122.546 121.300 -0.154 0.000 3.032 78 W HA 0.666 5.326 4.660 -0.001 0.000 0.335 78 W C -0.270 176.189 176.519 -0.099 0.000 1.154 78 W CA -0.312 56.962 57.345 -0.118 0.000 1.204 78 W CB 1.870 31.204 29.460 -0.210 0.000 1.416 78 W HN 0.610 nan 8.180 nan 0.000 0.521 79 E N 1.495 121.849 120.200 0.257 0.000 2.256 79 E HA 0.774 5.124 4.350 -0.001 0.000 0.267 79 E C -0.395 176.424 176.600 0.364 0.000 0.892 79 E CA -0.794 55.712 56.400 0.178 0.000 0.775 79 E CB 2.084 31.830 29.700 0.076 0.000 1.207 79 E HN 0.668 nan 8.360 nan 0.000 0.420 80 G N 2.086 111.066 108.800 0.300 0.000 2.384 80 G HA2 0.207 4.167 3.960 -0.001 0.000 0.300 80 G HA3 0.207 4.167 3.960 -0.001 0.000 0.300 80 G C -1.562 173.570 174.900 0.386 0.000 1.582 80 G CA -0.967 44.497 45.100 0.605 0.000 0.875 80 G HN 0.517 nan 8.290 nan 0.000 0.628 81 L N 1.466 122.895 121.223 0.342 0.000 2.640 81 L HA 0.214 4.554 4.340 -0.001 0.000 0.280 81 L C 1.021 178.040 176.870 0.247 0.000 1.229 81 L CA 0.590 55.550 54.840 0.201 0.000 0.919 81 L CB -0.503 41.738 42.059 0.304 0.000 1.168 81 L HN 0.735 nan 8.230 nan 0.000 0.496 82 N N 2.190 120.969 118.700 0.132 0.000 2.716 82 N HA -0.196 4.544 4.740 -0.001 0.000 0.250 82 N C 0.978 176.546 175.510 0.096 0.000 1.033 82 N CA 0.992 54.112 53.050 0.117 0.000 0.727 82 N CB -1.140 37.427 38.487 0.134 0.000 0.950 82 N HN 0.554 nan 8.380 nan 0.000 0.541 83 V N -2.168 117.716 119.914 -0.050 0.000 2.307 83 V HA -0.232 3.887 4.120 -0.001 0.000 0.245 83 V C 2.328 178.280 176.094 -0.237 0.000 1.045 83 V CA 1.832 63.850 62.300 -0.470 0.000 1.024 83 V CB -0.771 30.723 31.823 -0.548 0.000 0.651 83 V HN 0.218 nan 8.190 nan 0.000 0.449 84 V N 0.269 120.121 119.914 -0.103 0.000 2.235 84 V HA -0.392 3.728 4.120 -0.001 0.000 0.244 84 V C 2.454 178.541 176.094 -0.012 0.000 1.036 84 V CA 2.654 64.931 62.300 -0.038 0.000 1.001 84 V CB -1.204 30.622 31.823 0.004 0.000 0.643 84 V HN 0.432 nan 8.190 nan 0.000 0.463 85 K N -0.200 120.210 120.400 0.016 0.000 2.077 85 K HA -0.242 4.077 4.320 -0.001 0.000 0.213 85 K C 2.226 178.844 176.600 0.030 0.000 1.051 85 K CA 2.399 58.704 56.287 0.029 0.000 0.929 85 K CB -0.498 32.027 32.500 0.041 0.000 0.715 85 K HN 0.683 nan 8.250 nan 0.000 0.451 86 T N -0.621 113.962 114.554 0.049 0.000 2.857 86 T HA -0.058 4.292 4.350 -0.001 0.000 0.266 86 T C 1.786 176.499 174.700 0.022 0.000 1.048 86 T CA 1.087 63.230 62.100 0.071 0.000 1.139 86 T CB -0.355 68.633 68.868 0.200 0.000 0.874 86 T HN 0.453 nan 8.240 nan 0.000 0.455 87 G N 2.168 110.963 108.800 -0.009 0.000 2.476 87 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.218 87 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.218 87 G C 1.729 176.643 174.900 0.024 0.000 1.164 87 G CA 0.433 45.547 45.100 0.024 0.000 0.768 87 G HN 0.367 nan 8.290 nan 0.000 0.560 88 R N -0.089 120.416 120.500 0.010 0.000 2.094 88 R HA -0.110 4.229 4.340 -0.001 0.000 0.239 88 R C 2.679 178.982 176.300 0.006 0.000 1.137 88 R CA 1.539 57.645 56.100 0.010 0.000 0.943 88 R CB -1.172 29.136 30.300 0.014 0.000 0.850 88 R HN 0.325 nan 8.270 nan 0.000 0.433 89 V N 1.760 121.674 119.914 -0.000 0.000 2.324 89 V HA -0.320 3.800 4.120 -0.001 0.000 0.250 89 V C 2.540 178.614 176.094 -0.034 0.000 1.060 89 V CA 1.988 64.281 62.300 -0.011 0.000 1.042 89 V CB -0.458 31.361 31.823 -0.007 0.000 0.650 89 V HN 0.354 nan 8.190 nan 0.000 0.450 90 M N -1.365 118.198 119.600 -0.063 0.000 2.108 90 M HA -0.215 4.265 4.480 -0.001 0.000 0.261 90 M C 2.196 178.457 176.300 -0.065 0.000 1.066 90 M CA 1.804 57.026 55.300 -0.131 0.000 1.107 90 M CB -0.526 31.872 32.600 -0.337 0.000 1.356 90 M HN 0.282 nan 8.290 nan 0.000 0.406 91 L N -0.357 120.863 121.223 -0.005 0.000 2.017 91 L HA -0.015 4.325 4.340 -0.001 0.000 0.208 91 L C 1.289 178.183 176.870 0.039 0.000 1.073 91 L CA 1.953 56.820 54.840 0.045 0.000 0.745 91 L CB -1.033 41.053 42.059 0.046 0.000 0.894 91 L HN 0.505 nan 8.230 nan 0.000 0.432 92 G N -1.613 107.199 108.800 0.019 0.000 2.371 92 G HA2 -0.038 3.922 3.960 -0.001 0.000 0.663 92 G HA3 -0.038 3.922 3.960 -0.001 0.000 0.663 92 G C -1.039 173.874 174.900 0.022 0.000 1.311 92 G CA -0.725 44.385 45.100 0.018 0.000 0.985 92 G HN 0.030 nan 8.290 nan 0.000 0.566 93 E N -0.374 119.837 120.200 0.018 0.000 2.354 93 E HA 0.590 4.940 4.350 -0.001 0.000 0.269 93 E C 1.794 178.412 176.600 0.029 0.000 1.036 93 E CA 0.686 57.099 56.400 0.021 0.000 0.876 93 E CB 0.795 30.503 29.700 0.013 0.000 1.009 93 E HN 0.522 nan 8.360 nan 0.000 0.416 94 T N 2.469 117.044 114.554 0.035 0.000 2.714 94 T HA -0.224 4.126 4.350 -0.001 0.000 0.268 94 T C 0.692 175.405 174.700 0.023 0.000 1.036 94 T CA 1.502 63.626 62.100 0.040 0.000 1.148 94 T CB -0.271 68.622 68.868 0.042 0.000 0.856 94 T HN 0.311 nan 8.240 nan 0.000 0.462 95 N N 1.601 120.307 118.700 0.010 0.000 2.415 95 N HA 0.158 4.897 4.740 -0.001 0.000 0.246 95 N C -2.157 173.358 175.510 0.007 0.000 1.078 95 N CA -2.337 50.713 53.050 -0.000 0.000 0.942 95 N CB 1.474 39.958 38.487 -0.005 0.000 1.140 95 N HN -0.049 nan 8.380 nan 0.000 0.501 96 P HA -0.223 nan 4.420 nan 0.000 0.219 96 P C 0.611 177.914 177.300 0.005 0.000 1.147 96 P CA 1.316 64.426 63.100 0.016 0.000 0.821 96 P CB 0.284 31.997 31.700 0.021 0.000 0.771 97 A N -0.641 122.180 122.820 0.001 0.000 1.898 97 A HA -0.149 4.170 4.320 -0.001 0.000 0.216 97 A C 1.647 179.229 177.584 -0.003 0.000 1.181 97 A CA 1.761 53.797 52.037 -0.002 0.000 0.620 97 A CB -0.735 18.263 19.000 -0.003 0.000 0.819 97 A HN 0.093 nan 8.150 nan 0.000 0.442 98 D N -0.408 119.991 120.400 -0.001 0.000 2.462 98 D HA 0.206 4.845 4.640 -0.001 0.000 0.221 98 D C -0.448 175.850 176.300 -0.003 0.000 1.173 98 D CA 0.148 54.147 54.000 -0.002 0.000 0.831 98 D CB 0.453 41.254 40.800 0.002 0.000 1.001 98 D HN 0.117 nan 8.370 nan 0.000 0.499 99 S N 1.573 117.271 115.700 -0.004 0.000 2.452 99 S HA 0.169 4.638 4.470 -0.001 0.000 0.284 99 S C 0.473 175.061 174.600 -0.020 0.000 1.171 99 S CA -0.671 57.525 58.200 -0.006 0.000 1.064 99 S CB 1.312 64.512 63.200 0.000 0.000 0.967 99 S HN -0.066 nan 8.310 nan 0.000 0.484 100 K N 3.471 123.857 120.400 -0.024 0.000 2.380 100 K HA 0.203 4.523 4.320 -0.001 0.000 0.267 100 K C -2.533 174.033 176.600 -0.057 0.000 0.990 100 K CA -1.932 54.333 56.287 -0.036 0.000 0.946 100 K CB -0.450 32.031 32.500 -0.032 0.000 0.937 100 K HN 0.296 nan 8.250 nan 0.000 0.491 101 P HA 0.098 nan 4.420 nan 0.000 0.271 101 P C 0.668 177.913 177.300 -0.093 0.000 1.218 101 P CA 0.329 63.371 63.100 -0.096 0.000 0.780 101 P CB 0.610 32.254 31.700 -0.093 0.000 0.901 102 G N 0.585 109.310 108.800 -0.126 0.000 2.279 102 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.223 102 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.223 102 G C 0.363 175.205 174.900 -0.096 0.000 1.015 102 G CA 0.289 45.324 45.100 -0.108 0.000 0.621 102 G HN 0.819 nan 8.290 nan 0.000 0.506 103 T N -0.166 114.339 114.554 -0.082 0.000 2.847 103 T HA 0.707 5.057 4.350 -0.001 0.000 0.279 103 T C 1.853 176.538 174.700 -0.024 0.000 0.984 103 T CA -0.238 61.835 62.100 -0.044 0.000 0.988 103 T CB 1.284 70.137 68.868 -0.026 0.000 1.040 103 T HN 0.136 nan 8.240 nan 0.000 0.528 104 I N 0.834 121.443 120.570 0.065 0.000 2.058 104 I HA -0.198 3.972 4.170 -0.001 0.000 0.235 104 I C 2.885 179.158 176.117 0.259 0.000 1.053 104 I CA 1.730 63.169 61.300 0.232 0.000 1.313 104 I CB -1.000 37.121 38.000 0.201 0.000 1.039 104 I HN 0.725 nan 8.210 nan 0.000 0.396 105 R N 0.722 121.310 120.500 0.147 0.000 2.083 105 R HA -0.132 4.208 4.340 -0.001 0.000 0.237 105 R C 2.492 178.818 176.300 0.042 0.000 1.137 105 R CA 1.487 57.657 56.100 0.118 0.000 0.951 105 R CB -0.955 29.392 30.300 0.079 0.000 0.851 105 R HN 0.530 nan 8.270 nan 0.000 0.434 106 G N 1.123 109.910 108.800 -0.022 0.000 2.505 106 G HA2 -0.300 3.660 3.960 -0.001 0.000 0.220 106 G HA3 -0.300 3.660 3.960 -0.001 0.000 0.220 106 G C 0.783 175.586 174.900 -0.162 0.000 1.145 106 G CA 1.505 46.559 45.100 -0.077 0.000 0.761 106 G HN 0.255 nan 8.290 nan 0.000 0.571 107 D N -0.709 119.505 120.400 -0.310 0.000 2.301 107 D HA 0.118 4.757 4.640 -0.001 0.000 0.206 107 D C 1.090 177.014 176.300 -0.626 0.000 0.979 107 D CA 0.357 53.981 54.000 -0.628 0.000 0.874 107 D CB 0.039 40.116 40.800 -1.205 0.000 0.968 107 D HN 0.410 nan 8.370 nan 0.000 0.510 108 F N -0.016 119.940 119.950 0.009 0.000 2.724 108 F HA 0.237 4.764 4.527 -0.001 0.000 0.310 108 F C 0.473 176.283 175.800 0.018 0.000 1.107 108 F CA -0.772 57.236 58.000 0.014 0.000 1.218 108 F CB 0.452 39.464 39.000 0.020 0.000 1.042 108 F HN -0.062 nan 8.300 nan 0.000 0.540 109 C N -1.873 117.530 119.300 0.171 0.000 3.241 109 C HA 0.727 5.187 4.460 -0.001 0.000 0.312 109 C C 0.701 175.728 174.990 0.061 0.000 1.350 109 C CA -0.776 58.313 59.018 0.119 0.000 1.415 109 C CB 0.824 28.642 27.740 0.130 0.000 1.770 109 C HN 0.324 nan 8.230 nan 0.000 0.466 110 I N 0.741 121.338 120.570 0.044 0.000 3.565 110 I HA 0.159 4.329 4.170 -0.001 0.000 0.287 110 I C 0.746 176.869 176.117 0.010 0.000 1.193 110 I CA 0.392 61.705 61.300 0.022 0.000 1.402 110 I CB 0.118 38.127 38.000 0.016 0.000 1.284 110 I HN 0.886 nan 8.210 nan 0.000 0.454 111 Q N 0.462 120.265 119.800 0.005 0.000 2.394 111 Q HA 0.364 4.704 4.340 -0.001 0.000 0.273 111 Q C 0.519 176.508 176.000 -0.018 0.000 1.089 111 Q CA -0.625 55.171 55.803 -0.012 0.000 0.812 111 Q CB 2.190 30.913 28.738 -0.024 0.000 1.353 111 Q HN 0.019 nan 8.270 nan 0.000 0.438 112 V N 0.446 120.341 119.914 -0.032 0.000 2.909 112 V HA -0.173 3.947 4.120 -0.001 0.000 0.265 112 V C 1.525 177.574 176.094 -0.075 0.000 1.128 112 V CA 2.003 64.271 62.300 -0.053 0.000 1.149 112 V CB -1.318 30.449 31.823 -0.093 0.000 0.725 112 V HN 0.951 nan 8.190 nan 0.000 0.511 113 G N 0.185 108.939 108.800 -0.077 0.000 2.539 113 G HA2 0.002 3.962 3.960 -0.001 0.000 0.215 113 G HA3 0.002 3.962 3.960 -0.001 0.000 0.215 113 G C 1.043 175.859 174.900 -0.140 0.000 1.141 113 G CA -0.195 44.838 45.100 -0.112 0.000 0.806 113 G HN 0.487 nan 8.290 nan 0.000 0.533 114 R N 1.411 121.869 120.500 -0.069 0.000 2.748 114 R HA 0.154 4.493 4.340 -0.001 0.000 0.283 114 R C -0.459 175.885 176.300 0.073 0.000 1.507 114 R CA -0.470 55.629 56.100 -0.002 0.000 1.666 114 R CB -0.007 30.271 30.300 -0.036 0.000 1.237 114 R HN 0.374 nan 8.270 nan 0.000 0.633 115 N N 2.402 121.171 118.700 0.114 0.000 2.558 115 N HA -0.014 4.726 4.740 -0.001 0.000 0.281 115 N C 1.147 176.743 175.510 0.143 0.000 1.219 115 N CA -0.333 52.784 53.050 0.113 0.000 0.942 115 N CB -0.393 38.140 38.487 0.077 0.000 1.241 115 N HN 0.610 nan 8.380 nan 0.000 0.511 116 I N -3.448 117.213 120.570 0.151 0.000 2.954 116 I HA -0.395 3.774 4.170 -0.001 0.000 0.263 116 I C 0.121 176.303 176.117 0.109 0.000 0.772 116 I CA 1.371 62.749 61.300 0.130 0.000 1.456 116 I CB -1.107 36.949 38.000 0.094 0.000 1.087 116 I HN 0.418 nan 8.210 nan 0.000 0.442 117 I N -1.487 119.159 120.570 0.126 0.000 3.244 117 I HA 0.565 4.735 4.170 -0.001 0.000 0.314 117 I C -1.267 174.947 176.117 0.163 0.000 1.342 117 I CA -0.823 60.537 61.300 0.100 0.000 0.925 117 I CB 2.189 40.223 38.000 0.058 0.000 1.321 117 I HN 0.298 nan 8.210 nan 0.000 0.500 118 H N 1.555 120.640 119.070 0.026 0.000 3.016 118 H HA 0.828 5.383 4.556 -0.001 0.000 0.362 118 H C -1.395 173.914 175.328 -0.031 0.000 1.233 118 H CA 0.001 56.095 56.048 0.077 0.000 1.124 118 H CB 2.293 32.172 29.762 0.195 0.000 1.850 118 H HN 0.822 nan 8.280 nan 0.000 0.549 119 G N 1.141 109.332 108.800 -1.015 0.000 2.706 119 G HA2 0.464 4.424 3.960 -0.001 0.000 0.297 119 G HA3 0.464 4.424 3.960 -0.001 0.000 0.297 119 G C -1.077 173.418 174.900 -0.675 0.000 1.403 119 G CA -0.619 43.977 45.100 -0.839 0.000 0.954 119 G HN 0.755 nan 8.290 nan 0.000 0.500 120 S N 0.239 115.833 115.700 -0.176 0.000 2.537 120 S HA 0.095 4.565 4.470 -0.001 0.000 0.280 120 S C 0.618 175.272 174.600 0.089 0.000 1.335 120 S CA 0.736 59.014 58.200 0.130 0.000 1.025 120 S CB 0.813 64.123 63.200 0.183 0.000 0.836 120 S HN 0.832 nan 8.310 nan 0.000 0.523 121 D N -1.681 118.802 120.400 0.138 0.000 2.500 121 D HA 0.160 4.799 4.640 -0.001 0.000 0.217 121 D C 0.241 176.592 176.300 0.085 0.000 1.159 121 D CA 0.060 54.120 54.000 0.101 0.000 0.828 121 D CB 0.009 40.887 40.800 0.129 0.000 1.039 121 D HN 0.488 nan 8.370 nan 0.000 0.512 122 S N -1.187 114.569 115.700 0.093 0.000 2.587 122 S HA 0.384 4.854 4.470 -0.001 0.000 0.269 122 S C 0.628 175.277 174.600 0.083 0.000 1.154 122 S CA -0.259 57.987 58.200 0.077 0.000 0.824 122 S CB 1.324 64.566 63.200 0.070 0.000 1.118 122 S HN -0.202 nan 8.310 nan 0.000 0.462 123 V N 1.402 121.356 119.914 0.066 0.000 2.221 123 V HA -0.061 4.059 4.120 -0.001 0.000 0.240 123 V C 2.602 178.737 176.094 0.069 0.000 1.041 123 V CA 1.986 64.322 62.300 0.061 0.000 0.991 123 V CB -1.574 30.276 31.823 0.046 0.000 0.634 123 V HN 1.050 nan 8.190 nan 0.000 0.450 124 E N 0.414 120.650 120.200 0.059 0.000 2.196 124 E HA -0.332 4.018 4.350 -0.001 0.000 0.222 124 E C 2.320 178.965 176.600 0.074 0.000 1.072 124 E CA 2.398 58.833 56.400 0.058 0.000 0.902 124 E CB -0.234 29.500 29.700 0.056 0.000 0.780 124 E HN 0.619 nan 8.360 nan 0.000 0.467 125 S N -0.077 115.677 115.700 0.090 0.000 2.348 125 S HA -0.195 4.275 4.470 -0.001 0.000 0.221 125 S C 2.049 176.738 174.600 0.147 0.000 1.033 125 S CA 1.094 59.366 58.200 0.121 0.000 1.010 125 S CB -0.360 62.928 63.200 0.148 0.000 0.891 125 S HN 0.507 nan 8.310 nan 0.000 0.442 126 A N 1.843 124.749 122.820 0.144 0.000 1.908 126 A HA -0.230 4.090 4.320 -0.001 0.000 0.218 126 A C 2.004 179.670 177.584 0.136 0.000 1.181 126 A CA 1.899 54.036 52.037 0.167 0.000 0.627 126 A CB -0.681 18.393 19.000 0.123 0.000 0.818 126 A HN 0.681 nan 8.150 nan 0.000 0.445 127 E N -0.073 120.186 120.200 0.098 0.000 2.047 127 E HA -0.174 4.176 4.350 -0.001 0.000 0.191 127 E C 2.018 178.665 176.600 0.077 0.000 0.987 127 E CA 1.061 57.509 56.400 0.081 0.000 0.799 127 E CB -0.283 29.453 29.700 0.060 0.000 0.752 127 E HN 0.532 nan 8.360 nan 0.000 0.449 128 K N 1.592 122.038 120.400 0.077 0.000 2.059 128 K HA -0.286 4.034 4.320 -0.001 0.000 0.212 128 K C 1.858 178.506 176.600 0.080 0.000 1.050 128 K CA 2.112 58.441 56.287 0.070 0.000 0.927 128 K CB -0.124 32.423 32.500 0.079 0.000 0.714 128 K HN 0.311 nan 8.250 nan 0.000 0.447 129 E N 0.343 120.604 120.200 0.101 0.000 2.106 129 E HA -0.164 4.186 4.350 -0.001 0.000 0.192 129 E C 2.311 178.899 176.600 -0.021 0.000 0.984 129 E CA 1.230 57.655 56.400 0.041 0.000 0.806 129 E CB -0.332 29.265 29.700 -0.172 0.000 0.750 129 E HN 0.376 nan 8.360 nan 0.000 0.458 130 I N 2.143 122.733 120.570 0.034 0.000 2.099 130 I HA -0.311 3.859 4.170 -0.001 0.000 0.239 130 I C 2.806 179.005 176.117 0.138 0.000 1.066 130 I CA 1.231 62.602 61.300 0.118 0.000 1.324 130 I CB -0.674 37.406 38.000 0.134 0.000 1.037 130 I HN 0.070 nan 8.210 nan 0.000 0.401 131 A N 0.924 123.794 122.820 0.083 0.000 1.896 131 A HA -0.290 4.029 4.320 -0.001 0.000 0.220 131 A C 2.368 179.954 177.584 0.004 0.000 1.206 131 A CA 2.376 54.441 52.037 0.047 0.000 0.647 131 A CB -1.155 17.863 19.000 0.029 0.000 0.828 131 A HN 0.470 nan 8.150 nan 0.000 0.455 132 L N -2.479 118.746 121.223 0.003 0.000 2.093 132 L HA -0.096 4.243 4.340 -0.001 0.000 0.208 132 L C 1.825 178.610 176.870 -0.142 0.000 1.085 132 L CA 1.598 56.386 54.840 -0.087 0.000 0.755 132 L CB -0.195 41.821 42.059 -0.071 0.000 0.904 132 L HN 0.615 nan 8.230 nan 0.000 0.435 133 W N -1.708 119.389 121.300 -0.338 0.000 3.220 133 W HA 0.326 4.986 4.660 -0.000 0.000 0.328 133 W C -0.217 176.015 176.519 -0.479 0.000 1.205 133 W CA -0.627 56.440 57.345 -0.463 0.000 1.773 133 W CB -0.172 28.897 29.460 -0.653 0.000 1.086 133 W HN -0.179 nan 8.180 nan 0.000 0.622 134 F N -0.390 119.568 119.950 0.014 0.000 2.588 134 F HA 0.343 4.870 4.527 -0.001 0.000 0.310 134 F C 0.700 176.443 175.800 -0.095 0.000 1.082 134 F CA -1.494 56.497 58.000 -0.015 0.000 0.929 134 F CB 1.071 40.112 39.000 0.068 0.000 1.254 134 F HN -0.292 nan 8.300 nan 0.000 0.455 135 H N 2.003 121.201 119.070 0.214 0.000 2.690 135 H HA 0.097 4.652 4.556 -0.001 0.000 0.365 135 H C -1.743 173.665 175.328 0.134 0.000 1.142 135 H CA -1.281 54.844 56.048 0.128 0.000 1.417 135 H CB 0.756 30.569 29.762 0.086 0.000 1.446 135 H HN 0.267 nan 8.280 nan 0.000 0.599 136 P HA -0.203 nan 4.420 nan 0.000 0.218 136 P C 0.576 177.933 177.300 0.096 0.000 1.154 136 P CA 1.648 64.819 63.100 0.120 0.000 0.872 136 P CB 0.149 31.902 31.700 0.088 0.000 0.790 137 E N -0.545 119.720 120.200 0.107 0.000 2.438 137 E HA -0.038 4.312 4.350 -0.001 0.000 0.192 137 E C 0.930 177.574 176.600 0.073 0.000 1.110 137 E CA 0.396 56.835 56.400 0.066 0.000 0.893 137 E CB -0.698 29.028 29.700 0.043 0.000 0.990 137 E HN 0.467 nan 8.360 nan 0.000 0.490 138 E N 0.147 120.409 120.200 0.103 0.000 2.526 138 E HA 0.069 4.419 4.350 -0.001 0.000 0.208 138 E C -0.279 176.289 176.600 -0.053 0.000 0.997 138 E CA -0.258 56.198 56.400 0.094 0.000 0.961 138 E CB 0.431 30.306 29.700 0.292 0.000 1.030 138 E HN 0.125 nan 8.360 nan 0.000 0.483 139 L N 2.509 123.696 121.223 -0.061 0.000 2.401 139 L HA 0.082 4.421 4.340 -0.001 0.000 0.283 139 L C -0.202 176.644 176.870 -0.039 0.000 1.151 139 L CA -0.347 54.433 54.840 -0.099 0.000 0.942 139 L CB 0.351 42.373 42.059 -0.062 0.000 1.283 139 L HN -0.120 nan 8.230 nan 0.000 0.442 140 V N 4.602 124.494 119.914 -0.035 0.000 2.416 140 V HA 0.025 4.144 4.120 -0.001 0.000 0.267 140 V C 0.459 176.658 176.094 0.176 0.000 1.007 140 V CA -0.465 61.859 62.300 0.040 0.000 1.102 140 V CB -0.725 31.079 31.823 -0.031 0.000 1.035 140 V HN 0.788 nan 8.190 nan 0.000 0.473 141 N N 6.192 124.978 118.700 0.144 0.000 2.425 141 N HA 0.509 5.248 4.740 -0.001 0.000 0.268 141 N C -0.807 174.848 175.510 0.241 0.000 0.991 141 N CA -0.614 52.517 53.050 0.135 0.000 0.931 141 N CB 1.732 40.243 38.487 0.040 0.000 1.130 141 N HN 0.597 nan 8.380 nan 0.000 0.493 142 Y N -1.445 118.849 120.300 -0.011 0.000 2.818 142 Y HA 0.678 5.228 4.550 -0.001 0.000 0.322 142 Y C -1.169 174.741 175.900 0.018 0.000 1.323 142 Y CA -1.369 56.732 58.100 0.001 0.000 1.090 142 Y CB 1.004 39.462 38.460 -0.005 0.000 1.328 142 Y HN 0.087 nan 8.280 nan 0.000 0.482 143 K N 1.240 121.620 120.400 -0.033 0.000 2.426 143 K HA 0.400 4.719 4.320 -0.001 0.000 0.254 143 K C -0.789 175.815 176.600 0.006 0.000 0.936 143 K CA -0.553 55.690 56.287 -0.073 0.000 0.801 143 K CB 2.079 34.579 32.500 0.000 0.000 1.139 143 K HN 0.853 nan 8.250 nan 0.000 0.424 144 S N 1.329 117.004 115.700 -0.040 0.000 2.576 144 S HA 0.044 4.513 4.470 -0.001 0.000 0.276 144 S C 1.812 176.471 174.600 0.098 0.000 1.339 144 S CA -0.465 57.775 58.200 0.067 0.000 1.039 144 S CB 0.244 63.489 63.200 0.075 0.000 0.902 144 S HN 0.741 nan 8.310 nan 0.000 0.516 145 C N 3.702 123.076 119.300 0.124 0.000 2.442 145 C HA 0.124 4.583 4.460 -0.001 0.000 0.279 145 C C 2.650 177.747 174.990 0.178 0.000 1.237 145 C CA 0.665 59.763 59.018 0.132 0.000 1.722 145 C CB -2.127 25.686 27.740 0.121 0.000 2.056 145 C HN 0.968 nan 8.230 nan 0.000 0.469 146 A N 1.837 124.767 122.820 0.183 0.000 2.276 146 A HA -0.054 4.265 4.320 -0.001 0.000 0.205 146 A C 2.199 179.921 177.584 0.229 0.000 1.234 146 A CA 1.229 53.427 52.037 0.267 0.000 0.797 146 A CB -1.015 18.083 19.000 0.164 0.000 0.769 146 A HN 0.919 nan 8.150 nan 0.000 0.491 147 Q N 0.115 120.008 119.800 0.156 0.000 2.291 147 Q HA -0.160 4.180 4.340 -0.001 0.000 0.205 147 Q C 0.745 176.790 176.000 0.075 0.000 0.970 147 Q CA 1.727 57.607 55.803 0.128 0.000 0.876 147 Q CB -0.416 28.416 28.738 0.156 0.000 0.935 147 Q HN 0.586 nan 8.270 nan 0.000 0.455 148 N N -1.063 117.608 118.700 -0.047 0.000 2.280 148 N HA 0.039 4.779 4.740 -0.001 0.000 0.192 148 N C -0.077 175.174 175.510 -0.433 0.000 1.109 148 N CA 0.227 53.149 53.050 -0.213 0.000 0.855 148 N CB -0.204 38.117 38.487 -0.276 0.000 0.974 148 N HN 0.377 nan 8.380 nan 0.000 0.482 149 W N 0.093 121.371 121.300 -0.037 0.000 3.077 149 W HA 0.417 5.077 4.660 -0.001 0.000 0.266 149 W C 1.276 177.705 176.519 -0.149 0.000 1.300 149 W CA -0.349 56.953 57.345 -0.071 0.000 1.586 149 W CB 0.107 29.534 29.460 -0.056 0.000 1.103 149 W HN -0.006 nan 8.180 nan 0.000 0.652 150 I N -1.954 118.545 120.570 -0.119 0.000 2.731 150 I HA -0.065 4.105 4.170 -0.001 0.000 0.260 150 I C -0.394 175.235 176.117 -0.813 0.000 1.138 150 I CA 0.745 61.747 61.300 -0.497 0.000 1.461 150 I CB 0.139 37.716 38.000 -0.705 0.000 1.128 150 I HN -0.280 nan 8.210 nan 0.000 0.438 151 Y N 0.760 121.041 120.300 -0.031 0.000 2.373 151 Y HA 0.331 4.881 4.550 -0.000 0.000 0.336 151 Y C 0.265 176.108 175.900 -0.094 0.000 0.979 151 Y CA -1.754 56.317 58.100 -0.049 0.000 1.080 151 Y CB 0.737 39.176 38.460 -0.034 0.000 1.190 151 Y HN -0.013 nan 8.280 nan 0.000 0.446 152 E N 0.000 120.238 120.200 0.064 0.000 2.725 152 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 152 E CA 0.000 56.391 56.400 -0.015 0.000 0.976 152 E CB 0.000 29.703 29.700 0.005 0.000 0.812 152 E HN 0.000 nan 8.360 nan 0.000 0.440