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 3eg7_1_A DATA FIRST_RESID 2 DATA SEQUENCE NSQLTLRALE RGDLRFIHNL NNNRNIXSYW FEEPYESFDE LEELYNKHIH DATA SEQUENCE DNAERRFVVE DAQKNLIGLV ELIEINYIHR SAEFQIIIAP EHQGKGFART DATA SEQUENCE LINRALDYSF TILNLHKIYL HVAVENPKAV HLYEECGFVE EGHLVEEFFI DATA SEQUENCE NGRYQDVKRX YILQSKYLNR S 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.511 175.510 0.001 0.000 1.280 2 N CA 0.000 53.090 53.050 0.067 0.000 0.885 2 N CB 0.000 38.558 38.487 0.118 0.000 1.341 3 S N 1.530 117.237 115.700 0.011 0.000 2.440 3 S HA -0.073 4.397 4.470 -0.000 0.000 0.238 3 S C 1.407 175.990 174.600 -0.028 0.000 1.010 3 S CA 0.983 59.181 58.200 -0.004 0.000 0.972 3 S CB -0.127 63.076 63.200 0.006 0.000 0.774 3 S HN 0.314 nan 8.310 nan 0.000 0.501 4 Q N 0.125 119.899 119.800 -0.042 0.000 2.482 4 Q HA 0.138 4.478 4.340 -0.000 0.000 0.209 4 Q C -0.125 175.807 176.000 -0.114 0.000 0.961 4 Q CA 0.361 56.124 55.803 -0.066 0.000 0.945 4 Q CB -0.101 28.601 28.738 -0.060 0.000 1.012 4 Q HN 0.500 nan 8.270 nan 0.000 0.515 5 L N 1.376 122.518 121.223 -0.135 0.000 2.312 5 L HA 0.276 4.616 4.340 -0.000 0.000 0.281 5 L C 0.337 177.143 176.870 -0.107 0.000 1.070 5 L CA -0.420 54.313 54.840 -0.179 0.000 0.805 5 L CB 1.354 43.273 42.059 -0.233 0.000 1.174 5 L HN -0.038 nan 8.230 nan 0.000 0.434 6 T N 0.426 114.920 114.554 -0.100 0.000 2.893 6 T HA 0.672 5.022 4.350 -0.000 0.000 0.291 6 T C -0.702 173.973 174.700 -0.042 0.000 1.028 6 T CA -0.830 61.234 62.100 -0.060 0.000 0.995 6 T CB 1.905 70.745 68.868 -0.047 0.000 1.051 6 T HN 0.155 nan 8.240 nan 0.000 0.470 7 L N 1.962 123.167 121.223 -0.029 0.000 2.322 7 L HA 0.727 5.067 4.340 -0.000 0.000 0.279 7 L C 0.272 177.178 176.870 0.060 0.000 1.036 7 L CA -0.382 54.461 54.840 0.004 0.000 0.807 7 L CB 1.494 43.492 42.059 -0.102 0.000 1.226 7 L HN 0.858 nan 8.230 nan 0.000 0.433 8 R N 2.982 123.573 120.500 0.151 0.000 2.522 8 R HA 0.731 5.071 4.340 -0.000 0.000 0.283 8 R C -1.079 175.339 176.300 0.197 0.000 1.074 8 R CA -0.647 55.542 56.100 0.148 0.000 0.925 8 R CB 1.407 31.746 30.300 0.066 0.000 1.205 8 R HN 0.739 nan 8.270 nan 0.000 0.436 9 A N 4.827 127.755 122.820 0.180 0.000 2.584 9 A HA 0.055 4.375 4.320 -0.000 0.000 0.239 9 A C 0.275 177.831 177.584 -0.047 0.000 1.043 9 A CA -0.098 51.891 52.037 -0.079 0.000 0.756 9 A CB 0.005 18.976 19.000 -0.049 0.000 0.963 9 A HN 0.846 nan 8.150 nan 0.000 0.511 10 L N 2.403 123.568 121.223 -0.096 0.000 2.529 10 L HA 0.179 4.519 4.340 -0.000 0.000 0.287 10 L C 0.639 177.557 176.870 0.080 0.000 1.241 10 L CA 0.593 55.455 54.840 0.036 0.000 0.857 10 L CB 0.264 42.387 42.059 0.106 0.000 1.113 10 L HN 0.905 nan 8.230 nan 0.000 0.504 11 E N 3.412 123.642 120.200 0.049 0.000 2.450 11 E HA 0.265 4.615 4.350 -0.000 0.000 0.272 11 E C -0.010 176.484 176.600 -0.177 0.000 0.967 11 E CA -1.016 55.405 56.400 0.035 0.000 0.818 11 E CB 0.993 30.723 29.700 0.050 0.000 1.401 11 E HN 0.513 nan 8.360 nan 0.000 0.450 12 R N 0.503 120.854 120.500 -0.249 0.000 2.117 12 R HA -0.134 4.206 4.340 -0.000 0.000 0.243 12 R C 1.859 178.026 176.300 -0.220 0.000 1.143 12 R CA 2.141 57.967 56.100 -0.456 0.000 0.968 12 R CB -0.804 29.393 30.300 -0.171 0.000 0.863 12 R HN 0.740 nan 8.270 nan 0.000 0.444 13 G N -0.019 108.728 108.800 -0.088 0.000 2.509 13 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.218 13 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.218 13 G C 0.697 175.600 174.900 0.005 0.000 1.124 13 G CA 0.677 45.763 45.100 -0.024 0.000 0.776 13 G HN 0.388 nan 8.290 nan 0.000 0.547 14 D N 0.184 120.580 120.400 -0.006 0.000 2.355 14 D HA 0.009 4.649 4.640 -0.000 0.000 0.218 14 D C 2.153 178.531 176.300 0.129 0.000 1.004 14 D CA -0.133 53.922 54.000 0.092 0.000 0.880 14 D CB 0.305 41.174 40.800 0.115 0.000 0.911 14 D HN 0.110 nan 8.370 nan 0.000 0.528 15 L N 0.922 122.147 121.223 0.005 0.000 2.081 15 L HA -0.164 4.176 4.340 -0.000 0.000 0.212 15 L C 2.429 179.458 176.870 0.265 0.000 1.080 15 L CA 1.384 56.223 54.840 -0.002 0.000 0.754 15 L CB -0.744 41.183 42.059 -0.219 0.000 0.893 15 L HN -0.083 nan 8.230 nan 0.000 0.433 16 R N -1.414 119.274 120.500 0.314 0.000 2.092 16 R HA -0.195 4.145 4.340 -0.000 0.000 0.231 16 R C 2.235 178.682 176.300 0.245 0.000 1.119 16 R CA 1.130 57.364 56.100 0.223 0.000 0.970 16 R CB -0.509 29.797 30.300 0.010 0.000 0.864 16 R HN 0.266 nan 8.270 nan 0.000 0.440 17 F N 0.570 120.575 119.950 0.091 0.000 2.102 17 F HA -0.179 4.348 4.527 -0.000 0.000 0.298 17 F C 1.722 177.590 175.800 0.114 0.000 1.105 17 F CA 1.328 59.378 58.000 0.084 0.000 1.239 17 F CB -0.309 38.730 39.000 0.065 0.000 0.991 17 F HN -0.051 nan 8.300 nan 0.000 0.474 18 I N 0.254 120.826 120.570 0.003 0.000 2.163 18 I HA -0.355 3.815 4.170 -0.000 0.000 0.243 18 I C 2.653 178.796 176.117 0.044 0.000 1.085 18 I CA 1.994 63.265 61.300 -0.049 0.000 1.347 18 I CB -1.592 36.471 38.000 0.105 0.000 1.044 18 I HN 0.364 nan 8.210 nan 0.000 0.408 19 H N 1.555 120.667 119.070 0.070 0.000 2.321 19 H HA -0.149 4.407 4.556 -0.000 0.000 0.300 19 H C 1.827 177.177 175.328 0.036 0.000 1.087 19 H CA 1.724 57.846 56.048 0.124 0.000 1.319 19 H CB 0.274 30.184 29.762 0.246 0.000 1.379 19 H HN 0.345 nan 8.280 nan 0.000 0.501 20 N N 0.932 119.639 118.700 0.012 0.000 2.289 20 N HA -0.118 4.622 4.740 -0.000 0.000 0.184 20 N C 2.236 177.663 175.510 -0.138 0.000 1.016 20 N CA 0.536 53.548 53.050 -0.063 0.000 0.872 20 N CB -0.381 38.120 38.487 0.023 0.000 0.973 20 N HN 0.396 nan 8.380 nan 0.000 0.433 21 L N 0.930 122.019 121.223 -0.223 0.000 2.201 21 L HA -0.082 4.258 4.340 -0.000 0.000 0.212 21 L C 1.514 178.286 176.870 -0.164 0.000 1.105 21 L CA 0.690 55.388 54.840 -0.237 0.000 0.775 21 L CB -0.346 41.498 42.059 -0.360 0.000 0.913 21 L HN 0.106 nan 8.230 nan 0.000 0.440 22 N N -0.039 118.560 118.700 -0.168 0.000 2.364 22 N HA -0.162 4.578 4.740 -0.000 0.000 0.183 22 N C 1.523 176.927 175.510 -0.178 0.000 1.022 22 N CA 0.674 53.617 53.050 -0.179 0.000 0.883 22 N CB -0.485 37.863 38.487 -0.231 0.000 0.965 22 N HN 0.322 nan 8.380 nan 0.000 0.438 23 N N 1.364 119.958 118.700 -0.176 0.000 2.037 23 N HA -0.133 4.607 4.740 -0.000 0.000 0.196 23 N C -0.005 175.445 175.510 -0.100 0.000 1.034 23 N CA 1.142 54.109 53.050 -0.137 0.000 0.861 23 N CB -0.330 38.094 38.487 -0.106 0.000 1.039 23 N HN 0.163 nan 8.380 nan 0.000 0.427 24 N N 0.427 119.075 118.700 -0.086 0.000 3.112 24 N HA 0.251 4.991 4.740 -0.000 0.000 0.270 24 N C 0.207 175.674 175.510 -0.072 0.000 1.385 24 N CA -0.025 52.983 53.050 -0.069 0.000 0.986 24 N CB 0.607 39.063 38.487 -0.052 0.000 1.261 24 N HN 0.168 nan 8.380 nan 0.000 0.495 25 R N 0.121 120.571 120.500 -0.083 0.000 2.725 25 R HA 0.205 4.545 4.340 -0.000 0.000 0.207 25 R C -0.219 176.031 176.300 -0.083 0.000 0.924 25 R CA -0.246 55.804 56.100 -0.083 0.000 1.098 25 R CB 0.291 30.534 30.300 -0.095 0.000 1.602 25 R HN 0.192 nan 8.270 nan 0.000 0.615 26 N N 1.094 119.741 118.700 -0.088 0.000 2.754 26 N HA -0.149 4.591 4.740 -0.000 0.000 0.248 26 N C -0.882 174.584 175.510 -0.075 0.000 1.093 26 N CA 1.156 54.160 53.050 -0.076 0.000 0.699 26 N CB -0.923 37.526 38.487 -0.063 0.000 1.016 26 N HN 0.462 nan 8.380 nan 0.000 0.552 30 Y N 0.537 120.915 120.300 0.130 0.000 2.446 30 Y HA 0.669 5.219 4.550 -0.000 0.000 0.345 30 Y C -0.590 175.611 175.900 0.501 0.000 0.984 30 Y CA -0.578 57.699 58.100 0.294 0.000 1.058 30 Y CB 1.515 40.041 38.460 0.111 0.000 1.220 30 Y HN 0.821 nan 8.280 nan 0.000 0.455 31 W N 5.295 126.847 121.300 0.421 0.000 2.361 31 W HA 0.295 4.955 4.660 0.000 0.000 0.314 31 W C -1.058 175.585 176.519 0.207 0.000 1.041 31 W CA -1.268 56.210 57.345 0.222 0.000 1.241 31 W CB 0.809 30.319 29.460 0.083 0.000 1.279 31 W HN 0.655 nan 8.180 nan 0.000 0.436 32 F N 4.463 124.172 119.950 -0.400 0.000 2.907 32 F HA -0.326 4.201 4.527 -0.000 0.000 0.244 32 F C 1.119 176.833 175.800 -0.143 0.000 1.007 32 F CA 1.969 59.721 58.000 -0.413 0.000 0.872 32 F CB -1.510 36.944 39.000 -0.909 0.000 0.767 32 F HN 0.601 nan 8.300 nan 0.000 0.837 33 E N -2.948 117.301 120.200 0.082 0.000 3.547 33 E HA -0.290 4.060 4.350 -0.000 0.000 0.300 33 E C 0.057 176.870 176.600 0.355 0.000 0.857 33 E CA 1.172 57.649 56.400 0.129 0.000 1.039 33 E CB -0.963 28.750 29.700 0.021 0.000 1.524 33 E HN 0.746 nan 8.360 nan 0.000 0.457 34 E N 1.655 122.103 120.200 0.414 0.000 2.134 34 E HA 0.244 4.594 4.350 -0.000 0.000 0.278 34 E C -2.322 174.532 176.600 0.423 0.000 0.959 34 E CA -2.073 54.570 56.400 0.405 0.000 0.783 34 E CB 1.252 31.159 29.700 0.344 0.000 1.095 34 E HN -0.010 nan 8.360 nan 0.000 0.399 35 P HA 0.009 nan 4.420 nan 0.000 0.271 35 P C -1.222 176.135 177.300 0.095 0.000 1.216 35 P CA 0.207 63.227 63.100 -0.132 0.000 0.771 35 P CB 0.159 31.759 31.700 -0.167 0.000 0.864 36 Y N -0.344 119.888 120.300 -0.113 0.000 2.597 36 Y HA 0.555 5.105 4.550 -0.000 0.000 0.340 36 Y C 0.301 176.181 175.900 -0.033 0.000 1.097 36 Y CA -0.880 57.199 58.100 -0.034 0.000 1.037 36 Y CB 1.099 39.564 38.460 0.008 0.000 1.305 36 Y HN 0.163 nan 8.280 nan 0.000 0.463 37 E N 0.920 121.148 120.200 0.048 0.000 2.444 37 E HA 0.069 4.418 4.350 -0.000 0.000 0.203 37 E C 0.258 177.039 176.600 0.302 0.000 0.847 37 E CA 0.864 57.269 56.400 0.009 0.000 1.142 37 E CB 0.437 30.131 29.700 -0.010 0.000 1.125 37 E HN 0.672 nan 8.360 nan 0.000 0.521 38 S N 0.119 115.983 115.700 0.273 0.000 2.614 38 S HA 0.160 4.630 4.470 -0.000 0.000 0.265 38 S C 1.006 175.660 174.600 0.090 0.000 1.303 38 S CA -0.632 57.709 58.200 0.235 0.000 1.000 38 S CB 0.830 64.096 63.200 0.110 0.000 0.935 38 S HN 0.162 nan 8.310 nan 0.000 0.551 39 F N 1.275 120.955 119.950 -0.450 0.000 2.146 39 F HA -0.052 4.475 4.527 -0.000 0.000 0.298 39 F C 1.739 177.367 175.800 -0.288 0.000 1.096 39 F CA 1.894 59.524 58.000 -0.617 0.000 1.275 39 F CB -0.422 38.193 39.000 -0.642 0.000 1.008 39 F HN 0.602 nan 8.300 nan 0.000 0.480 40 D N 0.626 120.965 120.400 -0.103 0.000 2.133 40 D HA -0.211 4.429 4.640 -0.000 0.000 0.195 40 D C 2.071 178.247 176.300 -0.206 0.000 0.997 40 D CA 1.783 55.697 54.000 -0.143 0.000 0.840 40 D CB -0.415 40.377 40.800 -0.012 0.000 0.947 40 D HN 0.511 nan 8.370 nan 0.000 0.452 41 E N -0.256 119.864 120.200 -0.133 0.000 2.072 41 E HA -0.133 4.217 4.350 -0.000 0.000 0.191 41 E C 2.058 178.489 176.600 -0.282 0.000 0.985 41 E CA 0.323 56.657 56.400 -0.109 0.000 0.801 41 E CB -0.061 29.663 29.700 0.041 0.000 0.750 41 E HN 0.135 nan 8.360 nan 0.000 0.452 42 L N 1.398 122.333 121.223 -0.479 0.000 2.056 42 L HA -0.144 4.196 4.340 -0.000 0.000 0.207 42 L C 2.212 178.614 176.870 -0.780 0.000 1.078 42 L CA 1.879 56.206 54.840 -0.856 0.000 0.749 42 L CB -0.266 41.207 42.059 -0.977 0.000 0.901 42 L HN 0.034 nan 8.230 nan 0.000 0.433 43 E N -0.613 119.115 120.200 -0.788 0.000 2.160 43 E HA -0.310 4.040 4.350 -0.000 0.000 0.195 43 E C 2.044 178.443 176.600 -0.335 0.000 0.991 43 E CA 1.454 57.457 56.400 -0.662 0.000 0.810 43 E CB -0.036 29.224 29.700 -0.732 0.000 0.742 43 E HN 0.728 nan 8.360 nan 0.000 0.466 44 E N -0.769 119.255 120.200 -0.293 0.000 2.250 44 E HA -0.082 4.268 4.350 -0.000 0.000 0.192 44 E C 1.677 178.202 176.600 -0.126 0.000 0.986 44 E CA 0.170 56.471 56.400 -0.166 0.000 0.849 44 E CB 0.131 29.752 29.700 -0.132 0.000 0.797 44 E HN 0.196 nan 8.360 nan 0.000 0.482 45 L N 0.483 121.614 121.223 -0.153 0.000 2.179 45 L HA -0.054 4.286 4.340 -0.000 0.000 0.208 45 L C 1.961 178.867 176.870 0.060 0.000 1.096 45 L CA 1.349 56.195 54.840 0.011 0.000 0.779 45 L CB -1.146 40.931 42.059 0.030 0.000 0.922 45 L HN 0.320 nan 8.230 nan 0.000 0.443 46 Y N 0.983 121.075 120.300 -0.346 0.000 2.114 46 Y HA -0.260 4.289 4.550 -0.000 0.000 0.284 46 Y C 2.373 178.244 175.900 -0.049 0.000 1.143 46 Y CA 1.837 59.808 58.100 -0.215 0.000 1.135 46 Y CB -0.213 37.985 38.460 -0.438 0.000 0.980 46 Y HN 0.277 nan 8.280 nan 0.000 0.499 47 N N 0.744 119.339 118.700 -0.174 0.000 2.166 47 N HA -0.193 4.547 4.740 -0.000 0.000 0.186 47 N C 1.831 177.196 175.510 -0.242 0.000 1.019 47 N CA 1.644 54.561 53.050 -0.221 0.000 0.856 47 N CB -0.470 37.958 38.487 -0.099 0.000 0.993 47 N HN 0.494 nan 8.380 nan 0.000 0.426 48 K N 0.137 120.410 120.400 -0.211 0.000 2.148 48 K HA -0.085 4.235 4.320 -0.000 0.000 0.204 48 K C 0.776 177.091 176.600 -0.476 0.000 1.050 48 K CA 1.145 57.247 56.287 -0.309 0.000 0.942 48 K CB 0.074 32.379 32.500 -0.325 0.000 0.724 48 K HN 0.285 nan 8.250 nan 0.000 0.446 49 H N -0.160 118.726 119.070 -0.306 0.000 2.542 49 H HA 0.138 4.694 4.556 -0.000 0.000 0.283 49 H C 1.509 176.497 175.328 -0.566 0.000 1.059 49 H CA -0.056 55.659 56.048 -0.554 0.000 1.162 49 H CB 0.412 29.583 29.762 -0.985 0.000 1.539 49 H HN 0.191 nan 8.280 nan 0.000 0.543 50 I N 0.641 120.941 120.570 -0.451 0.000 2.399 50 I HA -0.292 3.878 4.170 -0.000 0.000 0.254 50 I C 1.415 177.189 176.117 -0.571 0.000 1.146 50 I CA 1.404 62.355 61.300 -0.583 0.000 1.412 50 I CB 0.072 37.648 38.000 -0.707 0.000 1.076 50 I HN 0.341 nan 8.210 nan 0.000 0.432 51 H N -1.018 117.956 119.070 -0.160 0.000 2.520 51 H HA 0.170 4.726 4.556 -0.000 0.000 0.284 51 H C -0.153 175.135 175.328 -0.067 0.000 1.037 51 H CA -0.109 55.884 56.048 -0.091 0.000 1.168 51 H CB -0.141 29.574 29.762 -0.079 0.000 1.497 51 H HN 0.187 nan 8.280 nan 0.000 0.547 52 D N 0.834 121.196 120.400 -0.065 0.000 2.295 52 D HA 0.033 4.673 4.640 -0.000 0.000 0.248 52 D C 0.400 176.816 176.300 0.194 0.000 1.154 52 D CA -0.172 53.815 54.000 -0.021 0.000 0.857 52 D CB 0.425 41.031 40.800 -0.324 0.000 1.117 52 D HN 0.191 nan 8.370 nan 0.000 0.468 53 N N 1.958 120.792 118.700 0.223 0.000 2.268 53 N HA 0.110 4.850 4.740 -0.000 0.000 0.204 53 N C 0.878 176.627 175.510 0.399 0.000 1.124 53 N CA -0.213 53.004 53.050 0.279 0.000 0.838 53 N CB 0.568 39.136 38.487 0.134 0.000 0.994 53 N HN 0.378 nan 8.380 nan 0.000 0.489 54 A N 0.278 123.342 122.820 0.405 0.000 2.218 54 A HA 0.107 4.427 4.320 -0.000 0.000 0.209 54 A C 0.397 178.000 177.584 0.032 0.000 1.168 54 A CA 0.646 52.840 52.037 0.263 0.000 0.804 54 A CB 0.305 19.450 19.000 0.243 0.000 0.834 54 A HN 0.224 nan 8.150 nan 0.000 0.482 55 E N -0.938 119.229 120.200 -0.056 0.000 2.340 55 E HA 0.622 4.972 4.350 -0.000 0.000 0.273 55 E C -1.226 175.254 176.600 -0.200 0.000 0.891 55 E CA -0.757 55.384 56.400 -0.432 0.000 0.757 55 E CB 1.988 30.913 29.700 -1.293 0.000 1.231 55 E HN 0.307 nan 8.360 nan 0.000 0.439 56 R N 1.322 121.721 120.500 -0.169 0.000 2.698 56 R HA 0.590 4.930 4.340 -0.000 0.000 0.275 56 R C -0.776 175.357 176.300 -0.278 0.000 1.001 56 R CA -0.860 55.149 56.100 -0.151 0.000 0.896 56 R CB 2.379 32.713 30.300 0.057 0.000 1.218 56 R HN 0.328 nan 8.270 nan 0.000 0.462 57 R N 1.730 121.916 120.500 -0.524 0.000 2.673 57 R HA 0.478 4.818 4.340 -0.000 0.000 0.281 57 R C -1.418 174.458 176.300 -0.705 0.000 0.991 57 R CA -0.727 55.139 56.100 -0.389 0.000 0.896 57 R CB 1.846 32.057 30.300 -0.148 0.000 1.201 57 R HN 0.353 nan 8.270 nan 0.000 0.457 58 F N 1.169 121.114 119.950 -0.008 0.000 2.539 58 F HA 0.307 4.834 4.527 -0.000 0.000 0.328 58 F C 0.089 175.917 175.800 0.046 0.000 1.148 58 F CA -0.939 57.046 58.000 -0.026 0.000 0.940 58 F CB 1.807 40.733 39.000 -0.124 0.000 1.194 58 F HN 0.061 nan 8.300 nan 0.000 0.438 59 V N 4.323 124.342 119.914 0.174 0.000 2.614 59 V HA 0.221 4.341 4.120 -0.000 0.000 0.291 59 V C -0.064 176.094 176.094 0.106 0.000 1.049 59 V CA -0.486 61.913 62.300 0.165 0.000 1.038 59 V CB 1.376 33.260 31.823 0.103 0.000 0.980 59 V HN 0.465 nan 8.190 nan 0.000 0.481 60 V N 5.557 125.524 119.914 0.089 0.000 2.350 60 V HA 0.408 4.528 4.120 -0.000 0.000 0.276 60 V C 0.069 176.101 176.094 -0.103 0.000 1.028 60 V CA -0.417 61.885 62.300 0.004 0.000 0.860 60 V CB 1.089 32.927 31.823 0.024 0.000 0.990 60 V HN 0.935 nan 8.190 nan 0.000 0.453 61 E N 2.420 122.545 120.200 -0.126 0.000 2.277 61 E HA 0.461 4.811 4.350 -0.000 0.000 0.266 61 E C -1.015 175.469 176.600 -0.192 0.000 0.901 61 E CA -0.808 55.490 56.400 -0.169 0.000 0.782 61 E CB 2.041 31.664 29.700 -0.128 0.000 1.228 61 E HN 0.877 nan 8.360 nan 0.000 0.424 62 D N 0.444 120.715 120.400 -0.214 0.000 2.507 62 D HA 0.247 4.886 4.640 -0.000 0.000 0.280 62 D C 0.706 176.933 176.300 -0.121 0.000 1.219 62 D CA -0.403 53.478 54.000 -0.199 0.000 1.085 62 D CB 0.178 40.838 40.800 -0.233 0.000 1.134 62 D HN 0.372 nan 8.370 nan 0.000 0.583 63 A N -1.165 121.600 122.820 -0.093 0.000 1.969 63 A HA -0.151 4.169 4.320 -0.000 0.000 0.218 63 A C 1.926 179.479 177.584 -0.051 0.000 1.169 63 A CA 1.058 53.059 52.037 -0.059 0.000 0.635 63 A CB -0.661 18.314 19.000 -0.041 0.000 0.810 63 A HN 0.398 nan 8.150 nan 0.000 0.445 64 Q N -0.595 119.172 119.800 -0.055 0.000 2.472 64 Q HA -0.016 4.324 4.340 -0.000 0.000 0.208 64 Q C -0.084 175.884 176.000 -0.053 0.000 0.958 64 Q CA 0.588 56.366 55.803 -0.042 0.000 0.932 64 Q CB 0.069 28.790 28.738 -0.028 0.000 1.007 64 Q HN 0.629 nan 8.270 nan 0.000 0.508 65 K N 0.020 120.375 120.400 -0.076 0.000 3.339 65 K HA -0.127 4.193 4.320 -0.000 0.000 0.299 65 K C -0.494 176.042 176.600 -0.105 0.000 1.270 65 K CA 0.245 56.480 56.287 -0.088 0.000 0.875 65 K CB -2.220 30.242 32.500 -0.064 0.000 1.298 65 K HN 0.309 nan 8.250 nan 0.000 0.485 66 N N 1.178 119.814 118.700 -0.106 0.000 2.441 66 N HA 0.062 4.802 4.740 -0.000 0.000 0.251 66 N C 0.523 175.915 175.510 -0.197 0.000 1.242 66 N CA 0.096 53.084 53.050 -0.104 0.000 0.898 66 N CB 0.511 38.957 38.487 -0.068 0.000 1.100 66 N HN 0.148 nan 8.380 nan 0.000 0.443 67 L N 3.099 124.182 121.223 -0.232 0.000 2.283 67 L HA 0.182 4.522 4.340 -0.000 0.000 0.287 67 L C 1.416 178.158 176.870 -0.213 0.000 1.073 67 L CA -0.331 54.210 54.840 -0.497 0.000 0.822 67 L CB 0.565 41.966 42.059 -1.096 0.000 1.186 67 L HN 0.452 nan 8.230 nan 0.000 0.436 68 I N 1.503 121.975 120.570 -0.164 0.000 2.731 68 I HA 0.311 4.481 4.170 -0.000 0.000 0.260 68 I C 1.145 177.437 176.117 0.291 0.000 1.138 68 I CA 0.622 61.899 61.300 -0.037 0.000 1.461 68 I CB -0.494 37.337 38.000 -0.280 0.000 1.128 68 I HN 0.690 nan 8.210 nan 0.000 0.438 69 G N 0.753 109.762 108.800 0.348 0.000 2.325 69 G HA2 0.420 4.380 3.960 -0.000 0.000 0.295 69 G HA3 0.420 4.380 3.960 -0.000 0.000 0.295 69 G C -2.227 172.914 174.900 0.400 0.000 1.274 69 G CA -0.486 44.883 45.100 0.449 0.000 0.857 69 G HN -0.030 nan 8.290 nan 0.000 0.499 70 L N 0.145 121.524 121.223 0.261 0.000 2.410 70 L HA 0.820 5.160 4.340 -0.000 0.000 0.270 70 L C -0.830 176.144 176.870 0.173 0.000 0.983 70 L CA -0.791 54.180 54.840 0.219 0.000 0.822 70 L CB 2.190 44.342 42.059 0.154 0.000 1.285 70 L HN 0.484 nan 8.230 nan 0.000 0.409 71 V N 4.620 124.659 119.914 0.209 0.000 2.370 71 V HA 0.475 4.595 4.120 -0.000 0.000 0.279 71 V C -0.362 175.859 176.094 0.212 0.000 1.029 71 V CA -0.487 61.963 62.300 0.251 0.000 0.870 71 V CB 1.356 33.346 31.823 0.279 0.000 0.984 71 V HN 0.796 nan 8.190 nan 0.000 0.451 72 E N 5.649 125.931 120.200 0.137 0.000 2.199 72 E HA 0.599 4.949 4.350 -0.000 0.000 0.269 72 E C -1.302 175.346 176.600 0.082 0.000 0.899 72 E CA -0.735 55.690 56.400 0.042 0.000 0.772 72 E CB 2.576 32.223 29.700 -0.088 0.000 1.155 72 E HN 0.478 nan 8.360 nan 0.000 0.408 73 L N 4.708 125.959 121.223 0.046 0.000 2.296 73 L HA 0.595 4.935 4.340 -0.000 0.000 0.286 73 L C 0.076 176.868 176.870 -0.129 0.000 1.023 73 L CA -0.718 54.126 54.840 0.005 0.000 0.812 73 L CB 0.453 42.559 42.059 0.078 0.000 1.223 73 L HN 0.538 nan 8.230 nan 0.000 0.421 74 I N -1.182 119.286 120.570 -0.170 0.000 3.294 74 I HA 0.484 4.654 4.170 -0.000 0.000 0.311 74 I C -0.099 175.927 176.117 -0.152 0.000 1.111 74 I CA -0.787 60.383 61.300 -0.217 0.000 0.976 74 I CB 1.798 39.649 38.000 -0.248 0.000 1.260 74 I HN 0.540 nan 8.210 nan 0.000 0.474 75 E N 1.333 121.467 120.200 -0.109 0.000 2.294 75 E HA -0.197 4.153 4.350 -0.000 0.000 0.228 75 E C -0.450 176.135 176.600 -0.026 0.000 1.253 75 E CA 0.630 57.020 56.400 -0.018 0.000 0.716 75 E CB -1.593 28.147 29.700 0.067 0.000 1.184 75 E HN 0.528 nan 8.360 nan 0.000 0.374 76 I N 1.164 121.687 120.570 -0.079 0.000 2.618 76 I HA 0.028 4.198 4.170 -0.000 0.000 0.284 76 I C 1.055 177.045 176.117 -0.210 0.000 1.146 76 I CA 0.330 61.514 61.300 -0.194 0.000 1.425 76 I CB 0.309 38.148 38.000 -0.268 0.000 1.383 76 I HN 0.012 nan 8.210 nan 0.000 0.562 77 N N 5.812 124.355 118.700 -0.262 0.000 2.399 77 N HA 0.201 4.941 4.740 -0.000 0.000 0.284 77 N C -0.449 174.913 175.510 -0.248 0.000 1.025 77 N CA -0.446 52.518 53.050 -0.143 0.000 0.885 77 N CB 1.294 39.811 38.487 0.050 0.000 1.339 77 N HN 0.401 nan 8.380 nan 0.000 0.487 78 Y N 2.614 122.925 120.300 0.019 0.000 2.466 78 Y HA 0.249 4.799 4.550 -0.000 0.000 0.272 78 Y C 1.759 177.640 175.900 -0.032 0.000 1.169 78 Y CA -0.098 58.008 58.100 0.010 0.000 1.285 78 Y CB 0.509 38.979 38.460 0.017 0.000 1.078 78 Y HN 0.517 nan 8.280 nan 0.000 0.523 79 I N -0.833 119.730 120.570 -0.012 0.000 2.385 79 I HA -0.162 4.008 4.170 -0.000 0.000 0.244 79 I C 1.883 177.892 176.117 -0.180 0.000 1.089 79 I CA 1.225 62.429 61.300 -0.160 0.000 1.410 79 I CB -0.965 36.811 38.000 -0.373 0.000 1.117 79 I HN 0.294 nan 8.210 nan 0.000 0.429 80 H N 1.745 120.836 119.070 0.035 0.000 2.512 80 H HA 0.161 4.717 4.556 -0.000 0.000 0.279 80 H C 0.302 175.656 175.328 0.044 0.000 0.999 80 H CA 0.143 56.204 56.048 0.022 0.000 1.283 80 H CB 0.087 29.867 29.762 0.030 0.000 1.421 80 H HN 0.242 nan 8.280 nan 0.000 0.554 81 R N 0.875 121.440 120.500 0.108 0.000 3.246 81 R HA -0.104 4.236 4.340 -0.000 0.000 0.260 81 R C -0.656 175.735 176.300 0.151 0.000 1.034 81 R CA 0.594 56.751 56.100 0.094 0.000 0.691 81 R CB -2.033 28.353 30.300 0.142 0.000 1.186 81 R HN 0.456 nan 8.270 nan 0.000 0.416 82 S N -1.166 114.597 115.700 0.105 0.000 2.588 82 S HA 0.960 5.430 4.470 -0.000 0.000 0.275 82 S C -0.640 173.990 174.600 0.051 0.000 1.130 82 S CA -0.306 57.995 58.200 0.168 0.000 0.855 82 S CB 3.099 66.480 63.200 0.301 0.000 1.116 82 S HN 0.673 nan 8.310 nan 0.000 0.472 83 A N 0.623 123.430 122.820 -0.023 0.000 2.612 83 A HA 0.772 5.092 4.320 -0.000 0.000 0.293 83 A C -1.228 176.004 177.584 -0.586 0.000 1.075 83 A CA -0.708 51.207 52.037 -0.203 0.000 0.680 83 A CB 1.426 20.329 19.000 -0.163 0.000 1.279 83 A HN 0.937 nan 8.150 nan 0.000 0.411 84 E N 0.304 120.096 120.200 -0.679 0.000 2.231 84 E HA 0.601 4.951 4.350 -0.000 0.000 0.277 84 E C -1.592 174.834 176.600 -0.291 0.000 0.999 84 E CA -0.433 55.471 56.400 -0.827 0.000 0.827 84 E CB 1.067 30.409 29.700 -0.598 0.000 1.101 84 E HN 0.609 nan 8.360 nan 0.000 0.393 85 F N 2.975 122.705 119.950 -0.366 0.000 2.532 85 F HA 0.426 4.953 4.527 -0.000 0.000 0.321 85 F C -1.330 174.359 175.800 -0.185 0.000 1.089 85 F CA -0.476 57.394 58.000 -0.215 0.000 0.926 85 F CB 1.522 40.432 39.000 -0.150 0.000 1.168 85 F HN 0.377 nan 8.300 nan 0.000 0.459 86 Q N 6.522 125.856 119.800 -0.777 0.000 2.345 86 Q HA 0.524 4.863 4.340 -0.000 0.000 0.275 86 Q C -1.631 174.008 176.000 -0.602 0.000 1.063 86 Q CA -0.927 54.445 55.803 -0.719 0.000 0.819 86 Q CB 3.418 31.961 28.738 -0.325 0.000 1.356 86 Q HN 0.867 nan 8.270 nan 0.000 0.418 87 I N 2.787 123.074 120.570 -0.471 0.000 2.509 87 I HA 0.537 4.707 4.170 -0.000 0.000 0.293 87 I C -1.530 174.564 176.117 -0.038 0.000 1.020 87 I CA -1.076 60.163 61.300 -0.101 0.000 1.088 87 I CB 1.279 39.317 38.000 0.064 0.000 1.267 87 I HN 0.650 nan 8.210 nan 0.000 0.430 88 I N 7.959 128.544 120.570 0.026 0.000 2.466 88 I HA 0.432 4.602 4.170 -0.000 0.000 0.289 88 I C -0.804 175.369 176.117 0.093 0.000 1.026 88 I CA -0.518 60.798 61.300 0.027 0.000 1.078 88 I CB 2.193 40.185 38.000 -0.014 0.000 1.249 88 I HN 0.396 nan 8.210 nan 0.000 0.429 89 I N 5.051 125.684 120.570 0.106 0.000 2.404 89 I HA 0.494 4.664 4.170 -0.000 0.000 0.293 89 I C 0.579 176.802 176.117 0.177 0.000 0.992 89 I CA -0.677 60.734 61.300 0.184 0.000 1.149 89 I CB 1.914 40.034 38.000 0.201 0.000 1.315 89 I HN 0.619 nan 8.210 nan 0.000 0.446 90 A N 8.805 131.790 122.820 0.274 0.000 2.561 90 A HA 0.178 4.498 4.320 -0.000 0.000 0.234 90 A C -1.378 176.283 177.584 0.127 0.000 1.055 90 A CA -0.691 51.479 52.037 0.221 0.000 0.756 90 A CB -0.371 18.863 19.000 0.390 0.000 0.986 90 A HN 0.630 nan 8.150 nan 0.000 0.505 91 P HA -0.234 nan 4.420 nan 0.000 0.216 91 P C 1.053 178.342 177.300 -0.018 0.000 1.153 91 P CA 1.699 64.806 63.100 0.011 0.000 0.858 91 P CB 0.010 31.703 31.700 -0.012 0.000 0.789 92 E N -0.521 119.624 120.200 -0.091 0.000 2.516 92 E HA -0.184 4.166 4.350 -0.000 0.000 0.199 92 E C 0.828 177.285 176.600 -0.239 0.000 1.069 92 E CA 1.012 57.303 56.400 -0.181 0.000 0.876 92 E CB -0.918 28.641 29.700 -0.236 0.000 0.843 92 E HN 0.420 nan 8.360 nan 0.000 0.530 93 H N 0.416 119.556 119.070 0.116 0.000 2.594 93 H HA 0.310 4.866 4.556 -0.000 0.000 0.279 93 H C 0.121 175.512 175.328 0.105 0.000 1.042 93 H CA -0.189 55.962 56.048 0.171 0.000 1.177 93 H CB 0.500 30.441 29.762 0.298 0.000 1.524 93 H HN 0.261 nan 8.280 nan 0.000 0.537 94 Q N -0.543 119.331 119.800 0.122 0.000 2.317 94 Q HA 0.379 4.719 4.340 -0.000 0.000 0.229 94 Q C 0.953 176.938 176.000 -0.026 0.000 0.984 94 Q CA 0.213 56.047 55.803 0.052 0.000 0.911 94 Q CB 1.032 29.792 28.738 0.037 0.000 1.217 94 Q HN 0.401 nan 8.270 nan 0.000 0.501 95 G N 0.532 109.298 108.800 -0.056 0.000 2.168 95 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.263 95 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.263 95 G C 0.378 175.184 174.900 -0.157 0.000 0.977 95 G CA 0.673 45.724 45.100 -0.082 0.000 0.659 95 G HN 0.572 nan 8.290 nan 0.000 0.533 96 K N -0.003 120.224 120.400 -0.288 0.000 2.397 96 K HA 0.425 4.745 4.320 -0.000 0.000 0.202 96 K C 1.753 177.984 176.600 -0.615 0.000 1.022 96 K CA 0.265 56.230 56.287 -0.536 0.000 1.141 96 K CB 0.404 32.350 32.500 -0.923 0.000 0.857 96 K HN 1.188 nan 8.250 nan 0.000 0.514 97 G N 1.294 109.902 108.800 -0.320 0.000 2.153 97 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.252 97 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.252 97 G C 0.540 175.432 174.900 -0.012 0.000 0.994 97 G CA 0.066 45.076 45.100 -0.151 0.000 0.698 97 G HN 0.448 nan 8.290 nan 0.000 0.521 98 F N 0.427 120.394 119.950 0.028 0.000 2.558 98 F HA 0.193 4.720 4.527 -0.000 0.000 0.298 98 F C 2.858 178.678 175.800 0.033 0.000 1.119 98 F CA 0.558 58.575 58.000 0.029 0.000 1.451 98 F CB -0.041 38.979 39.000 0.033 0.000 1.091 98 F HN 0.345 nan 8.300 nan 0.000 0.563 99 A N 0.789 123.723 122.820 0.189 0.000 1.883 99 A HA -0.237 4.083 4.320 -0.000 0.000 0.217 99 A C 2.148 179.792 177.584 0.099 0.000 1.186 99 A CA 1.635 53.744 52.037 0.121 0.000 0.624 99 A CB -0.732 18.291 19.000 0.038 0.000 0.822 99 A HN 0.285 nan 8.150 nan 0.000 0.444 100 R N -1.073 119.470 120.500 0.072 0.000 2.105 100 R HA -0.115 4.225 4.340 -0.000 0.000 0.239 100 R C 2.253 178.611 176.300 0.097 0.000 1.135 100 R CA 2.006 58.146 56.100 0.066 0.000 0.967 100 R CB -0.471 29.858 30.300 0.049 0.000 0.861 100 R HN 0.573 nan 8.270 nan 0.000 0.442 101 T N 1.153 115.774 114.554 0.111 0.000 2.701 101 T HA -0.083 4.267 4.350 -0.000 0.000 0.263 101 T C 1.741 176.488 174.700 0.078 0.000 1.040 101 T CA 1.262 63.417 62.100 0.092 0.000 1.147 101 T CB -0.135 68.787 68.868 0.091 0.000 0.865 101 T HN 0.160 nan 8.240 nan 0.000 0.426 102 L N 0.371 121.652 121.223 0.098 0.000 2.079 102 L HA -0.098 4.242 4.340 -0.000 0.000 0.210 102 L C 2.476 179.417 176.870 0.118 0.000 1.081 102 L CA 1.360 56.261 54.840 0.103 0.000 0.752 102 L CB -0.814 41.331 42.059 0.142 0.000 0.896 102 L HN 0.268 nan 8.230 nan 0.000 0.433 103 I N -0.090 120.576 120.570 0.159 0.000 2.252 103 I HA -0.265 3.905 4.170 -0.000 0.000 0.245 103 I C 2.370 178.499 176.117 0.021 0.000 1.102 103 I CA 1.134 62.533 61.300 0.166 0.000 1.385 103 I CB -0.383 37.785 38.000 0.280 0.000 1.064 103 I HN 0.341 nan 8.210 nan 0.000 0.414 104 N N 0.546 119.286 118.700 0.067 0.000 2.188 104 N HA -0.106 4.634 4.740 -0.000 0.000 0.184 104 N C 1.950 177.459 175.510 -0.002 0.000 1.018 104 N CA 0.875 53.969 53.050 0.073 0.000 0.858 104 N CB -0.139 38.431 38.487 0.139 0.000 0.989 104 N HN 0.271 nan 8.380 nan 0.000 0.426 105 R N 1.217 121.708 120.500 -0.016 0.000 2.091 105 R HA -0.026 4.314 4.340 -0.000 0.000 0.238 105 R C 2.063 178.278 176.300 -0.142 0.000 1.136 105 R CA 1.022 57.088 56.100 -0.056 0.000 0.959 105 R CB -0.822 29.448 30.300 -0.050 0.000 0.856 105 R HN 0.212 nan 8.270 nan 0.000 0.437 106 A N 0.987 123.689 122.820 -0.195 0.000 1.930 106 A HA -0.066 4.254 4.320 -0.000 0.000 0.217 106 A C 2.366 179.684 177.584 -0.444 0.000 1.175 106 A CA 0.965 52.816 52.037 -0.310 0.000 0.627 106 A CB -0.409 18.327 19.000 -0.440 0.000 0.815 106 A HN 0.180 nan 8.150 nan 0.000 0.443 107 L N -0.976 119.944 121.223 -0.505 0.000 2.109 107 L HA -0.121 4.219 4.340 -0.000 0.000 0.207 107 L C 2.227 178.658 176.870 -0.731 0.000 1.086 107 L CA 1.126 55.488 54.840 -0.797 0.000 0.760 107 L CB -0.636 40.913 42.059 -0.851 0.000 0.910 107 L HN 0.327 nan 8.230 nan 0.000 0.437 108 D N -0.155 120.023 120.400 -0.370 0.000 2.106 108 D HA -0.277 4.363 4.640 -0.000 0.000 0.191 108 D C 1.961 178.185 176.300 -0.127 0.000 0.997 108 D CA 1.710 55.653 54.000 -0.095 0.000 0.834 108 D CB -0.061 40.752 40.800 0.022 0.000 0.956 108 D HN 0.296 nan 8.370 nan 0.000 0.448 109 Y N 1.700 121.829 120.300 -0.285 0.000 2.145 109 Y HA -0.225 4.325 4.550 -0.000 0.000 0.286 109 Y C 2.574 178.308 175.900 -0.276 0.000 1.145 109 Y CA 2.048 59.972 58.100 -0.294 0.000 1.148 109 Y CB -0.483 37.694 38.460 -0.472 0.000 0.981 109 Y HN -0.125 nan 8.280 nan 0.000 0.507 110 S N -0.030 115.358 115.700 -0.520 0.000 2.370 110 S HA -0.161 4.309 4.470 -0.000 0.000 0.226 110 S C 1.486 175.771 174.600 -0.524 0.000 1.033 110 S CA 1.749 59.551 58.200 -0.665 0.000 1.011 110 S CB -0.514 62.111 63.200 -0.957 0.000 0.852 110 S HN 0.461 nan 8.310 nan 0.000 0.457 111 F N 0.817 120.610 119.950 -0.262 0.000 2.717 111 F HA 0.188 4.715 4.527 -0.000 0.000 0.295 111 F C 2.490 178.240 175.800 -0.083 0.000 1.117 111 F CA 0.606 58.513 58.000 -0.155 0.000 1.361 111 F CB -0.713 38.203 39.000 -0.139 0.000 1.112 111 F HN 0.266 nan 8.300 nan 0.000 0.594 112 T N -3.245 111.340 114.554 0.051 0.000 2.990 112 T HA 0.279 4.629 4.350 -0.000 0.000 0.250 112 T C 1.551 176.231 174.700 -0.034 0.000 1.041 112 T CA 0.547 62.672 62.100 0.042 0.000 1.010 112 T CB -0.083 68.828 68.868 0.072 0.000 1.003 112 T HN 0.186 nan 8.240 nan 0.000 0.499 113 I N -0.686 119.793 120.570 -0.152 0.000 3.570 113 I HA 0.326 4.496 4.170 -0.000 0.000 0.270 113 I C 1.726 177.705 176.117 -0.229 0.000 1.162 113 I CA -0.068 61.121 61.300 -0.185 0.000 1.413 113 I CB 0.090 37.962 38.000 -0.212 0.000 1.437 113 I HN 0.076 nan 8.210 nan 0.000 0.457 114 L N 1.490 122.453 121.223 -0.434 0.000 2.478 114 L HA 0.084 4.424 4.340 -0.000 0.000 0.223 114 L C 0.840 177.662 176.870 -0.081 0.000 1.140 114 L CA 0.951 55.626 54.840 -0.275 0.000 0.842 114 L CB -0.982 40.818 42.059 -0.432 0.000 0.953 114 L HN 0.378 nan 8.230 nan 0.000 0.452 115 N N -0.410 118.255 118.700 -0.058 0.000 2.735 115 N HA -0.246 4.494 4.740 -0.000 0.000 0.248 115 N C -0.346 175.226 175.510 0.102 0.000 1.083 115 N CA 0.653 53.732 53.050 0.048 0.000 0.703 115 N CB -1.519 37.001 38.487 0.055 0.000 1.005 115 N HN 0.353 nan 8.380 nan 0.000 0.550 116 L N -0.459 120.822 121.223 0.096 0.000 2.466 116 L HA 0.136 4.476 4.340 -0.000 0.000 0.257 116 L C 1.955 179.026 176.870 0.336 0.000 1.189 116 L CA -0.302 54.631 54.840 0.155 0.000 0.813 116 L CB 0.504 42.578 42.059 0.024 0.000 1.118 116 L HN 0.300 nan 8.230 nan 0.000 0.471 117 H N 0.712 119.900 119.070 0.197 0.000 2.418 117 H HA 0.180 4.736 4.556 -0.000 0.000 0.300 117 H C 0.083 175.549 175.328 0.230 0.000 1.041 117 H CA 0.846 56.992 56.048 0.164 0.000 1.364 117 H CB 0.536 30.360 29.762 0.104 0.000 1.439 117 H HN 0.432 nan 8.280 nan 0.000 0.540 118 K N 0.574 121.135 120.400 0.268 0.000 2.513 118 K HA 0.322 4.642 4.320 -0.000 0.000 0.251 118 K C -1.792 174.988 176.600 0.301 0.000 0.939 118 K CA -0.770 55.664 56.287 0.246 0.000 0.793 118 K CB 1.475 34.121 32.500 0.244 0.000 1.241 118 K HN 0.041 nan 8.250 nan 0.000 0.431 119 I N 5.352 126.113 120.570 0.318 0.000 2.404 119 I HA 0.370 4.540 4.170 -0.000 0.000 0.293 119 I C -0.600 175.748 176.117 0.386 0.000 0.992 119 I CA -0.680 60.731 61.300 0.186 0.000 1.149 119 I CB 1.085 39.080 38.000 -0.010 0.000 1.315 119 I HN 0.664 nan 8.210 nan 0.000 0.446 120 Y N 6.051 126.499 120.300 0.246 0.000 2.605 120 Y HA 0.866 5.416 4.550 -0.000 0.000 0.343 120 Y C -1.157 174.777 175.900 0.057 0.000 1.036 120 Y CA -1.397 56.836 58.100 0.221 0.000 1.065 120 Y CB 1.508 40.033 38.460 0.109 0.000 1.288 120 Y HN 0.394 nan 8.280 nan 0.000 0.481 121 L N -1.141 120.096 121.223 0.023 0.000 2.568 121 L HA 0.705 5.045 4.340 -0.000 0.000 0.257 121 L C -1.927 174.721 176.870 -0.370 0.000 1.024 121 L CA -1.159 53.497 54.840 -0.308 0.000 0.854 121 L CB 2.012 43.774 42.059 -0.495 0.000 1.460 121 L HN 0.825 nan 8.230 nan 0.000 0.409 122 H N -0.451 118.590 119.070 -0.049 0.000 2.469 122 H HA 0.880 5.436 4.556 -0.000 0.000 0.342 122 H C -1.108 174.176 175.328 -0.073 0.000 1.115 122 H CA -0.882 55.180 56.048 0.024 0.000 1.204 122 H CB 2.222 32.113 29.762 0.216 0.000 1.492 122 H HN 0.554 nan 8.280 nan 0.000 0.499 123 V N 1.429 121.388 119.914 0.074 0.000 2.577 123 V HA 0.504 4.624 4.120 -0.000 0.000 0.303 123 V C 0.172 176.300 176.094 0.057 0.000 1.042 123 V CA -1.269 61.048 62.300 0.028 0.000 0.872 123 V CB 1.611 33.440 31.823 0.011 0.000 0.998 123 V HN 1.044 nan 8.190 nan 0.000 0.423 124 A N 3.429 126.282 122.820 0.055 0.000 2.567 124 A HA 0.303 4.623 4.320 -0.000 0.000 0.240 124 A C 1.260 178.853 177.584 0.014 0.000 1.053 124 A CA 0.256 52.317 52.037 0.039 0.000 0.755 124 A CB 0.305 19.322 19.000 0.029 0.000 0.978 124 A HN 0.948 nan 8.150 nan 0.000 0.507 125 V N 2.373 122.273 119.914 -0.023 0.000 2.626 125 V HA -0.148 3.972 4.120 -0.000 0.000 0.252 125 V C 1.819 177.924 176.094 0.017 0.000 1.067 125 V CA 2.200 64.479 62.300 -0.034 0.000 1.081 125 V CB -0.766 30.989 31.823 -0.113 0.000 0.686 125 V HN 0.946 nan 8.190 nan 0.000 0.468 126 E N 0.638 120.848 120.200 0.017 0.000 2.365 126 E HA 0.007 4.357 4.350 -0.000 0.000 0.188 126 E C 0.405 177.017 176.600 0.019 0.000 1.102 126 E CA -0.113 56.299 56.400 0.020 0.000 0.927 126 E CB -0.090 29.617 29.700 0.010 0.000 1.073 126 E HN 0.384 nan 8.360 nan 0.000 0.467 127 N N 0.488 119.205 118.700 0.029 0.000 2.752 127 N HA 0.107 4.847 4.740 -0.000 0.000 0.260 127 N C -2.335 173.206 175.510 0.052 0.000 1.562 127 N CA -1.957 51.114 53.050 0.034 0.000 0.788 127 N CB 0.884 39.392 38.487 0.034 0.000 1.192 127 N HN -0.142 nan 8.380 nan 0.000 0.503 128 P HA -0.005 nan 4.420 nan 0.000 0.226 128 P C 0.943 178.293 177.300 0.083 0.000 1.153 128 P CA 0.898 64.038 63.100 0.067 0.000 0.777 128 P CB 0.728 32.456 31.700 0.047 0.000 0.794 129 K N 0.198 120.633 120.400 0.058 0.000 2.001 129 K HA -0.038 4.282 4.320 -0.000 0.000 0.208 129 K C 2.283 178.931 176.600 0.080 0.000 1.048 129 K CA 1.449 57.775 56.287 0.065 0.000 0.932 129 K CB -0.819 31.698 32.500 0.028 0.000 0.715 129 K HN -0.020 nan 8.250 nan 0.000 0.437 130 A N 0.985 123.840 122.820 0.060 0.000 1.892 130 A HA -0.195 4.125 4.320 -0.000 0.000 0.218 130 A C 2.369 180.044 177.584 0.152 0.000 1.188 130 A CA 1.931 54.006 52.037 0.063 0.000 0.631 130 A CB -0.986 18.094 19.000 0.133 0.000 0.822 130 A HN 0.101 nan 8.150 nan 0.000 0.447 131 V N -0.067 119.955 119.914 0.181 0.000 2.332 131 V HA -0.308 3.812 4.120 -0.000 0.000 0.248 131 V C 2.574 178.779 176.094 0.185 0.000 1.055 131 V CA 2.311 64.734 62.300 0.204 0.000 1.038 131 V CB -1.001 30.911 31.823 0.149 0.000 0.651 131 V HN 0.836 nan 8.190 nan 0.000 0.450 132 H N -0.391 118.719 119.070 0.068 0.000 2.389 132 H HA -0.076 4.480 4.556 -0.000 0.000 0.299 132 H C 2.365 177.706 175.328 0.020 0.000 1.081 132 H CA 1.715 57.792 56.048 0.048 0.000 1.345 132 H CB 0.021 29.800 29.762 0.029 0.000 1.393 132 H HN 0.367 nan 8.280 nan 0.000 0.520 133 L N 0.349 121.516 121.223 -0.093 0.000 2.013 133 L HA -0.286 4.054 4.340 -0.000 0.000 0.212 133 L C 2.227 178.947 176.870 -0.250 0.000 1.073 133 L CA 1.786 56.488 54.840 -0.230 0.000 0.753 133 L CB -0.546 41.316 42.059 -0.328 0.000 0.890 133 L HN 0.258 nan 8.230 nan 0.000 0.432 134 Y N 0.312 120.599 120.300 -0.022 0.000 2.242 134 Y HA -0.250 4.300 4.550 -0.000 0.000 0.291 134 Y C 2.591 178.584 175.900 0.156 0.000 1.137 134 Y CA 1.522 59.629 58.100 0.011 0.000 1.181 134 Y CB -0.425 37.913 38.460 -0.203 0.000 0.989 134 Y HN 0.273 nan 8.280 nan 0.000 0.527 135 E N 0.193 120.497 120.200 0.173 0.000 2.058 135 E HA -0.238 4.112 4.350 -0.000 0.000 0.194 135 E C 1.989 178.599 176.600 0.017 0.000 0.997 135 E CA 1.606 58.062 56.400 0.093 0.000 0.801 135 E CB -0.094 29.616 29.700 0.017 0.000 0.746 135 E HN 0.546 nan 8.360 nan 0.000 0.450 136 E N -0.498 119.638 120.200 -0.106 0.000 2.153 136 E HA -0.186 4.164 4.350 -0.000 0.000 0.194 136 E C 1.798 178.411 176.600 0.021 0.000 0.988 136 E CA 0.990 57.335 56.400 -0.092 0.000 0.811 136 E CB -0.045 29.556 29.700 -0.164 0.000 0.746 136 E HN 0.343 nan 8.360 nan 0.000 0.466 137 C N -0.069 119.300 119.300 0.116 0.000 2.539 137 C HA 0.212 4.672 4.460 -0.000 0.000 0.271 137 C C 1.708 176.808 174.990 0.184 0.000 1.412 137 C CA 0.424 59.567 59.018 0.209 0.000 1.729 137 C CB -0.949 27.012 27.740 0.367 0.000 1.739 137 C HN 0.723 nan 8.230 nan 0.000 0.570 138 G N -0.442 108.429 108.800 0.118 0.000 2.201 138 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.212 138 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.212 138 G C -0.008 174.813 174.900 -0.132 0.000 0.994 138 G CA -0.534 44.548 45.100 -0.030 0.000 0.644 138 G HN 0.421 nan 8.290 nan 0.000 0.508 139 F N 0.355 120.301 119.950 -0.007 0.000 2.450 139 F HA 0.560 5.087 4.527 -0.000 0.000 0.339 139 F C 0.837 176.569 175.800 -0.114 0.000 1.146 139 F CA -0.129 57.830 58.000 -0.069 0.000 1.267 139 F CB 1.480 40.514 39.000 0.057 0.000 1.178 139 F HN -0.014 nan 8.300 nan 0.000 0.585 140 V N 1.885 121.762 119.914 -0.062 0.000 2.686 140 V HA 0.156 4.276 4.120 -0.000 0.000 0.306 140 V C -0.375 175.782 176.094 0.105 0.000 1.065 140 V CA -1.235 61.042 62.300 -0.039 0.000 0.894 140 V CB 1.804 33.519 31.823 -0.179 0.000 1.004 140 V HN 0.739 nan 8.190 nan 0.000 0.424 141 E N 3.669 123.963 120.200 0.156 0.000 2.480 141 E HA -0.016 4.334 4.350 -0.000 0.000 0.258 141 E C 0.608 177.357 176.600 0.248 0.000 0.984 141 E CA 0.467 56.982 56.400 0.192 0.000 0.930 141 E CB 0.636 30.428 29.700 0.153 0.000 0.936 141 E HN 0.876 nan 8.360 nan 0.000 0.466 142 E N 3.064 123.423 120.200 0.265 0.000 2.601 142 E HA 0.286 4.636 4.350 -0.000 0.000 0.219 142 E C 0.249 176.910 176.600 0.101 0.000 0.964 142 E CA -0.336 56.175 56.400 0.184 0.000 1.050 142 E CB 1.041 30.813 29.700 0.121 0.000 1.068 142 E HN 0.414 nan 8.360 nan 0.000 0.496 143 G N 0.362 109.234 108.800 0.120 0.000 2.632 143 G HA2 0.323 4.283 3.960 -0.000 0.000 0.292 143 G HA3 0.323 4.283 3.960 -0.000 0.000 0.292 143 G C -2.228 172.757 174.900 0.142 0.000 1.465 143 G CA -0.909 44.253 45.100 0.104 0.000 0.824 143 G HN 0.220 nan 8.290 nan 0.000 0.509 144 H N 0.996 120.087 119.070 0.034 0.000 3.036 144 H HA 0.529 5.085 4.556 -0.000 0.000 0.295 144 H C -1.013 174.315 175.328 0.001 0.000 1.124 144 H CA -0.775 55.292 56.048 0.031 0.000 1.507 144 H CB 0.779 30.559 29.762 0.029 0.000 1.591 144 H HN 0.276 nan 8.280 nan 0.000 0.510 145 L N 6.055 127.302 121.223 0.040 0.000 2.260 145 L HA 0.198 4.538 4.340 -0.000 0.000 0.289 145 L C -0.318 176.550 176.870 -0.004 0.000 1.057 145 L CA -0.470 54.362 54.840 -0.013 0.000 0.811 145 L CB 1.097 43.082 42.059 -0.124 0.000 1.184 145 L HN 0.470 nan 8.230 nan 0.000 0.429 146 V N 4.537 124.466 119.914 0.025 0.000 2.439 146 V HA 0.111 4.231 4.120 -0.000 0.000 0.271 146 V C 0.756 176.828 176.094 -0.037 0.000 1.040 146 V CA -0.548 61.774 62.300 0.035 0.000 1.002 146 V CB -0.140 31.695 31.823 0.020 0.000 1.000 146 V HN 0.889 nan 8.190 nan 0.000 0.477 147 E N 2.124 122.323 120.200 -0.002 0.000 2.328 147 E HA -0.312 4.038 4.350 -0.000 0.000 0.233 147 E C 1.166 177.744 176.600 -0.037 0.000 1.219 147 E CA 0.698 57.108 56.400 0.017 0.000 0.717 147 E CB -0.528 29.127 29.700 -0.074 0.000 1.210 147 E HN 0.874 nan 8.360 nan 0.000 0.381 148 E N -0.154 119.951 120.200 -0.159 0.000 2.077 148 E HA -0.053 4.297 4.350 -0.000 0.000 0.193 148 E C 0.015 176.375 176.600 -0.400 0.000 0.989 148 E CA 1.332 57.458 56.400 -0.456 0.000 0.800 148 E CB 0.267 29.441 29.700 -0.876 0.000 0.746 148 E HN 0.285 nan 8.360 nan 0.000 0.452 149 F N -0.923 119.121 119.950 0.157 0.000 2.540 149 F HA 0.338 4.865 4.527 -0.000 0.000 0.317 149 F C -0.714 175.189 175.800 0.171 0.000 1.104 149 F CA -1.372 56.719 58.000 0.153 0.000 0.913 149 F CB 1.139 40.155 39.000 0.027 0.000 1.170 149 F HN -0.203 nan 8.300 nan 0.000 0.450 150 F N 4.934 124.968 119.950 0.139 0.000 2.413 150 F HA 0.589 5.116 4.527 -0.000 0.000 0.359 150 F C -0.478 175.271 175.800 -0.085 0.000 1.122 150 F CA -0.459 57.395 58.000 -0.243 0.000 1.160 150 F CB 0.078 38.799 39.000 -0.466 0.000 1.146 150 F HN 0.226 nan 8.300 nan 0.000 0.514 151 I N 6.094 126.409 120.570 -0.425 0.000 2.468 151 I HA 0.179 4.349 4.170 -0.000 0.000 0.284 151 I C -0.006 175.872 176.117 -0.398 0.000 1.038 151 I CA -0.831 60.311 61.300 -0.264 0.000 1.083 151 I CB 1.483 39.412 38.000 -0.117 0.000 1.223 151 I HN 0.718 nan 8.210 nan 0.000 0.443 152 N N 5.022 123.545 118.700 -0.295 0.000 2.727 152 N HA -0.200 4.540 4.740 -0.000 0.000 0.251 152 N C 0.815 176.137 175.510 -0.315 0.000 1.040 152 N CA 0.588 53.504 53.050 -0.223 0.000 0.712 152 N CB -0.349 38.048 38.487 -0.150 0.000 0.912 152 N HN 1.218 nan 8.380 nan 0.000 0.545 153 G N -0.034 108.471 108.800 -0.492 0.000 2.176 153 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.232 153 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.232 153 G C -0.155 174.385 174.900 -0.599 0.000 0.986 153 G CA 0.603 45.504 45.100 -0.333 0.000 0.643 153 G HN 0.934 nan 8.290 nan 0.000 0.522 154 R N -1.809 117.975 120.500 -1.194 0.000 2.687 154 R HA 0.525 4.865 4.340 -0.000 0.000 0.265 154 R C -1.021 174.839 176.300 -0.735 0.000 1.048 154 R CA -1.142 54.518 56.100 -0.733 0.000 0.884 154 R CB 0.443 30.594 30.300 -0.247 0.000 1.258 154 R HN 0.112 nan 8.270 nan 0.000 0.469 155 Y N 1.805 122.027 120.300 -0.131 0.000 2.526 155 Y HA 0.145 4.694 4.550 -0.000 0.000 0.330 155 Y C 0.518 176.402 175.900 -0.027 0.000 1.156 155 Y CA 0.745 58.853 58.100 0.012 0.000 1.419 155 Y CB 0.873 39.402 38.460 0.116 0.000 1.250 155 Y HN 0.381 nan 8.280 nan 0.000 0.540 156 Q N 1.701 121.591 119.800 0.150 0.000 2.458 156 Q HA 0.355 4.695 4.340 -0.000 0.000 0.282 156 Q C -1.433 174.614 176.000 0.078 0.000 1.106 156 Q CA -1.309 54.544 55.803 0.084 0.000 0.814 156 Q CB 2.112 30.872 28.738 0.037 0.000 1.425 156 Q HN 0.532 nan 8.270 nan 0.000 0.437 157 D N 1.014 121.438 120.400 0.040 0.000 2.225 157 D HA 0.431 5.071 4.640 -0.000 0.000 0.249 157 D C -0.798 175.451 176.300 -0.085 0.000 1.052 157 D CA -0.248 53.735 54.000 -0.028 0.000 0.909 157 D CB 1.652 42.451 40.800 -0.002 0.000 1.186 157 D HN 0.316 nan 8.370 nan 0.000 0.431 158 V N -1.360 118.473 119.914 -0.135 0.000 2.876 158 V HA 0.569 4.689 4.120 -0.000 0.000 0.312 158 V C -0.689 175.331 176.094 -0.123 0.000 1.085 158 V CA -1.074 61.186 62.300 -0.067 0.000 0.945 158 V CB 2.164 34.057 31.823 0.117 0.000 1.017 158 V HN 0.192 nan 8.190 nan 0.000 0.428 159 K N 3.221 123.576 120.400 -0.075 0.000 2.249 159 K HA 0.472 4.792 4.320 -0.000 0.000 0.280 159 K C -0.172 176.485 176.600 0.095 0.000 1.033 159 K CA -0.180 56.100 56.287 -0.012 0.000 0.946 159 K CB 1.771 34.280 32.500 0.014 0.000 1.005 159 K HN 0.915 nan 8.250 nan 0.000 0.469 163 I N 2.771 123.192 120.570 -0.249 0.000 2.827 163 I HA 0.594 4.764 4.170 -0.000 0.000 0.298 163 I C -1.803 174.279 176.117 -0.059 0.000 1.235 163 I CA -1.137 59.906 61.300 -0.428 0.000 1.021 163 I CB 1.962 39.508 38.000 -0.756 0.000 1.259 163 I HN 0.759 nan 8.210 nan 0.000 0.427 164 L N 5.633 126.743 121.223 -0.188 0.000 2.344 164 L HA 0.389 4.729 4.340 -0.000 0.000 0.272 164 L C 1.066 177.473 176.870 -0.771 0.000 1.035 164 L CA -0.380 54.247 54.840 -0.355 0.000 0.807 164 L CB 1.742 43.631 42.059 -0.283 0.000 1.237 164 L HN 0.737 nan 8.230 nan 0.000 0.442 165 Q N 0.932 120.088 119.800 -1.073 0.000 2.045 165 Q HA -0.234 4.106 4.340 -0.000 0.000 0.206 165 Q C 1.968 177.587 176.000 -0.636 0.000 0.991 165 Q CA 2.694 57.685 55.803 -1.352 0.000 0.851 165 Q CB 0.061 28.459 28.738 -0.568 0.000 0.911 165 Q HN 0.888 nan 8.270 nan 0.000 0.418 166 S N 0.136 115.617 115.700 -0.365 0.000 2.383 166 S HA -0.234 4.236 4.470 -0.000 0.000 0.229 166 S C 1.901 176.388 174.600 -0.190 0.000 1.030 166 S CA 1.482 59.565 58.200 -0.195 0.000 1.002 166 S CB -0.391 62.744 63.200 -0.108 0.000 0.829 166 S HN 0.445 nan 8.310 nan 0.000 0.467 167 K N 0.020 120.285 120.400 -0.224 0.000 2.031 167 K HA -0.132 4.188 4.320 -0.000 0.000 0.205 167 K C 2.192 178.688 176.600 -0.172 0.000 1.049 167 K CA 1.232 57.412 56.287 -0.177 0.000 0.939 167 K CB -0.454 31.942 32.500 -0.172 0.000 0.717 167 K HN 0.454 nan 8.250 nan 0.000 0.438 168 Y N 1.415 121.505 120.300 -0.350 0.000 2.181 168 Y HA -0.145 4.405 4.550 -0.000 0.000 0.288 168 Y C 1.637 177.439 175.900 -0.163 0.000 1.146 168 Y CA 1.533 59.487 58.100 -0.243 0.000 1.164 168 Y CB -0.039 38.273 38.460 -0.246 0.000 0.982 168 Y HN 0.017 nan 8.280 nan 0.000 0.515 169 L N 0.118 121.239 121.223 -0.172 0.000 2.291 169 L HA -0.144 4.196 4.340 -0.000 0.000 0.214 169 L C 1.467 178.230 176.870 -0.179 0.000 1.120 169 L CA 0.785 55.528 54.840 -0.161 0.000 0.799 169 L CB -0.413 41.614 42.059 -0.053 0.000 0.925 169 L HN 0.259 nan 8.230 nan 0.000 0.446 170 N N 0.481 119.081 118.700 -0.167 0.000 2.336 170 N HA -0.018 4.722 4.740 -0.000 0.000 0.189 170 N C 0.633 176.056 175.510 -0.144 0.000 1.113 170 N CA 0.000 52.971 53.050 -0.131 0.000 0.858 170 N CB 0.194 38.622 38.487 -0.098 0.000 0.970 170 N HN 0.382 nan 8.380 nan 0.000 0.471 171 R N 1.017 121.394 120.500 -0.205 0.000 2.643 171 R HA 0.170 4.510 4.340 -0.000 0.000 0.270 171 R C -0.092 176.115 176.300 -0.155 0.000 1.061 171 R CA -0.022 55.966 56.100 -0.187 0.000 1.107 171 R CB 0.629 30.780 30.300 -0.249 0.000 0.999 171 R HN -0.214 nan 8.270 nan 0.000 0.460 172 S N 0.000 115.634 115.700 -0.109 0.000 2.498 172 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 172 S CA 0.000 58.150 58.200 -0.083 0.000 1.107 172 S CB 0.000 63.165 63.200 -0.058 0.000 0.593 172 S HN 0.000 nan 8.310 nan 0.000 0.517