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 1qvf_1_V DATA FIRST_RESID 1 DATA SEQUENCE MHALVQLRGE VNMHTDIQDT LEMLNIHHVN HCTLVPETDA YRGMVAKVND DATA SEQUENCE FVAFGEPSQE TLETVLATRA EPLEGDADVD DEWVAEHTDY DDISGLAFAL DATA SEQUENCE LSEETTLREQ GLSPTLRLHP PRGGHDGVKH PVKEGGQLGK HDTEGIDDLL DATA SEQUENCE EAMR 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.158 176.300 -0.237 0.000 1.140 1 M CA 0.000 55.140 55.300 -0.267 0.000 0.988 1 M CB 0.000 32.490 32.600 -0.184 0.000 1.302 2 H N 1.793 120.844 119.070 -0.033 0.000 2.573 2 H HA 0.841 5.397 4.556 -0.000 0.000 0.351 2 H C -0.067 175.265 175.328 0.006 0.000 1.163 2 H CA -0.601 55.464 56.048 0.029 0.000 1.205 2 H CB 1.973 31.807 29.762 0.120 0.000 1.605 2 H HN 0.754 nan 8.280 nan 0.000 0.525 3 A N 3.410 126.337 122.820 0.178 0.000 2.260 3 A HA 0.386 4.706 4.320 -0.000 0.000 0.308 3 A C -0.757 176.883 177.584 0.094 0.000 1.254 3 A CA -0.530 51.556 52.037 0.082 0.000 0.874 3 A CB 0.203 19.229 19.000 0.043 0.000 1.153 3 A HN 0.568 nan 8.150 nan 0.000 0.527 4 L N 3.687 124.951 121.223 0.068 0.000 2.307 4 L HA 0.596 4.936 4.340 -0.000 0.000 0.284 4 L C -1.141 175.764 176.870 0.058 0.000 1.023 4 L CA -0.643 54.242 54.840 0.074 0.000 0.810 4 L CB 1.831 43.917 42.059 0.046 0.000 1.231 4 L HN 0.464 nan 8.230 nan 0.000 0.423 5 V N 3.939 123.888 119.914 0.058 0.000 2.525 5 V HA 0.232 4.352 4.120 -0.000 0.000 0.299 5 V C -0.192 175.947 176.094 0.074 0.000 1.034 5 V CA -0.673 61.663 62.300 0.061 0.000 0.863 5 V CB 1.827 33.670 31.823 0.033 0.000 0.999 5 V HN 0.762 nan 8.190 nan 0.000 0.423 6 Q N 3.854 123.709 119.800 0.091 0.000 2.293 6 Q HA 0.416 4.756 4.340 -0.000 0.000 0.263 6 Q C -0.166 175.890 176.000 0.094 0.000 1.002 6 Q CA -0.028 55.831 55.803 0.092 0.000 0.910 6 Q CB 0.945 29.727 28.738 0.072 0.000 1.185 6 Q HN 0.811 nan 8.270 nan 0.000 0.401 7 L N 3.213 124.492 121.223 0.094 0.000 2.731 7 L HA 0.353 4.693 4.340 -0.000 0.000 0.240 7 L C 0.251 177.179 176.870 0.097 0.000 1.120 7 L CA 0.003 54.890 54.840 0.080 0.000 0.913 7 L CB 0.406 42.461 42.059 -0.007 0.000 1.213 7 L HN 0.549 nan 8.230 nan 0.000 0.515 8 R N -0.056 120.525 120.500 0.136 0.000 2.621 8 R HA 0.486 4.826 4.340 -0.000 0.000 0.292 8 R C 0.089 176.477 176.300 0.147 0.000 0.969 8 R CA -0.568 55.633 56.100 0.168 0.000 0.887 8 R CB 1.908 32.368 30.300 0.266 0.000 1.180 8 R HN -0.021 nan 8.270 nan 0.000 0.450 9 G N 0.727 109.585 108.800 0.098 0.000 2.699 9 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.246 9 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.246 9 G C 0.716 175.616 174.900 0.001 0.000 1.219 9 G CA -0.300 44.825 45.100 0.042 0.000 0.866 9 G HN 0.841 nan 8.290 nan 0.000 0.572 10 E N -1.097 119.077 120.200 -0.044 0.000 2.208 10 E HA -0.045 4.305 4.350 -0.000 0.000 0.193 10 E C 0.736 177.291 176.600 -0.075 0.000 0.988 10 E CA 0.042 56.388 56.400 -0.091 0.000 0.828 10 E CB -0.184 29.462 29.700 -0.090 0.000 0.763 10 E HN 0.133 nan 8.360 nan 0.000 0.478 11 V N 3.389 123.280 119.914 -0.038 0.000 2.509 11 V HA -0.119 4.001 4.120 -0.000 0.000 0.297 11 V C 0.310 176.385 176.094 -0.032 0.000 1.014 11 V CA 0.704 62.985 62.300 -0.031 0.000 1.127 11 V CB -0.328 31.487 31.823 -0.013 0.000 0.925 11 V HN 0.495 nan 8.190 nan 0.000 0.480 12 N N 0.853 119.522 118.700 -0.052 0.000 2.965 12 N HA -0.192 4.548 4.740 -0.000 0.000 0.232 12 N C 0.080 175.517 175.510 -0.122 0.000 0.913 12 N CA 1.620 54.629 53.050 -0.068 0.000 0.981 12 N CB -0.858 37.608 38.487 -0.035 0.000 1.077 12 N HN 0.910 nan 8.380 nan 0.000 0.589 13 M N 0.382 119.890 119.600 -0.153 0.000 2.249 13 M HA 0.326 4.806 4.480 -0.000 0.000 0.351 13 M C 0.326 176.467 176.300 -0.263 0.000 1.180 13 M CA -0.318 54.810 55.300 -0.286 0.000 1.127 13 M CB 0.797 33.053 32.600 -0.573 0.000 1.546 13 M HN -0.040 nan 8.290 nan 0.000 0.461 14 H N 2.945 121.932 119.070 -0.137 0.000 3.134 14 H HA -0.044 4.512 4.556 -0.000 0.000 0.326 14 H C 0.836 176.086 175.328 -0.130 0.000 1.017 14 H CA 0.983 56.973 56.048 -0.097 0.000 1.359 14 H CB 0.484 30.211 29.762 -0.059 0.000 1.300 14 H HN 0.856 nan 8.280 nan 0.000 0.596 15 T N 1.768 116.356 114.554 0.057 0.000 2.777 15 T HA -0.166 4.184 4.350 -0.000 0.000 0.266 15 T C 1.457 176.139 174.700 -0.031 0.000 1.040 15 T CA 1.463 63.556 62.100 -0.013 0.000 1.141 15 T CB -0.070 68.796 68.868 -0.004 0.000 0.868 15 T HN 0.699 nan 8.240 nan 0.000 0.444 16 D N 1.096 121.486 120.400 -0.015 0.000 2.310 16 D HA -0.041 4.599 4.640 -0.000 0.000 0.212 16 D C 1.803 178.072 176.300 -0.053 0.000 0.965 16 D CA 0.558 54.534 54.000 -0.040 0.000 0.879 16 D CB -0.505 40.265 40.800 -0.050 0.000 0.921 16 D HN 0.412 nan 8.370 nan 0.000 0.510 17 I N -0.246 120.291 120.570 -0.055 0.000 2.494 17 I HA -0.119 4.051 4.170 -0.000 0.000 0.250 17 I C 2.715 178.735 176.117 -0.161 0.000 1.112 17 I CA 0.349 61.587 61.300 -0.103 0.000 1.438 17 I CB -0.260 37.647 38.000 -0.156 0.000 1.111 17 I HN -0.011 nan 8.210 nan 0.000 0.431 18 Q N 1.016 120.711 119.800 -0.174 0.000 2.084 18 Q HA -0.233 4.107 4.340 -0.000 0.000 0.202 18 Q C 1.619 177.533 176.000 -0.144 0.000 0.978 18 Q CA 1.701 57.395 55.803 -0.181 0.000 0.844 18 Q CB 0.137 28.780 28.738 -0.158 0.000 0.898 18 Q HN 0.411 nan 8.270 nan 0.000 0.426 19 D N -0.589 119.747 120.400 -0.107 0.000 2.178 19 D HA -0.117 4.523 4.640 -0.000 0.000 0.201 19 D C 1.730 177.972 176.300 -0.097 0.000 0.980 19 D CA 1.397 55.343 54.000 -0.090 0.000 0.842 19 D CB -0.198 40.565 40.800 -0.063 0.000 0.948 19 D HN 0.253 nan 8.370 nan 0.000 0.472 20 T N 1.125 115.624 114.554 -0.093 0.000 2.737 20 T HA -0.046 4.304 4.350 -0.000 0.000 0.265 20 T C 2.232 176.877 174.700 -0.093 0.000 1.038 20 T CA 0.457 62.508 62.100 -0.081 0.000 1.144 20 T CB -0.216 68.612 68.868 -0.066 0.000 0.866 20 T HN 0.131 nan 8.240 nan 0.000 0.434 21 L N 0.686 121.837 121.223 -0.119 0.000 2.079 21 L HA -0.117 4.223 4.340 -0.000 0.000 0.210 21 L C 2.692 179.436 176.870 -0.211 0.000 1.081 21 L CA 1.455 56.215 54.840 -0.133 0.000 0.752 21 L CB -0.551 41.420 42.059 -0.147 0.000 0.896 21 L HN 0.347 nan 8.230 nan 0.000 0.433 22 E N -0.315 119.722 120.200 -0.270 0.000 2.204 22 E HA -0.196 4.154 4.350 -0.000 0.000 0.194 22 E C 2.221 178.686 176.600 -0.226 0.000 0.989 22 E CA 1.038 57.180 56.400 -0.430 0.000 0.824 22 E CB -0.028 29.492 29.700 -0.300 0.000 0.756 22 E HN 0.509 nan 8.360 nan 0.000 0.477 23 M N 0.017 119.549 119.600 -0.113 0.000 2.492 23 M HA -0.023 4.457 4.480 -0.000 0.000 0.262 23 M C 1.254 177.550 176.300 -0.006 0.000 1.090 23 M CA 0.764 56.038 55.300 -0.043 0.000 1.110 23 M CB 0.344 32.918 32.600 -0.044 0.000 1.407 23 M HN 0.048 nan 8.290 nan 0.000 0.470 24 L N 0.749 121.958 121.223 -0.024 0.000 2.728 24 L HA 0.147 4.487 4.340 -0.000 0.000 0.235 24 L C 0.097 176.978 176.870 0.017 0.000 1.197 24 L CA -0.246 54.615 54.840 0.034 0.000 0.992 24 L CB -0.504 41.577 42.059 0.035 0.000 1.263 24 L HN 0.410 nan 8.230 nan 0.000 0.484 25 N N 1.089 119.790 118.700 0.000 0.000 2.708 25 N HA -0.218 4.522 4.740 -0.000 0.000 0.251 25 N C 0.084 175.649 175.510 0.092 0.000 1.123 25 N CA 1.197 54.299 53.050 0.086 0.000 0.739 25 N CB -1.389 37.173 38.487 0.125 0.000 1.113 25 N HN 0.573 nan 8.380 nan 0.000 0.561 26 I N -2.119 118.399 120.570 -0.087 0.000 2.339 26 I HA 0.392 4.562 4.170 -0.000 0.000 0.290 26 I C 0.325 176.323 176.117 -0.199 0.000 0.994 26 I CA -0.570 60.746 61.300 0.027 0.000 1.191 26 I CB 1.114 39.140 38.000 0.042 0.000 1.343 26 I HN -0.097 nan 8.210 nan 0.000 0.458 27 H N 4.593 123.642 119.070 -0.034 0.000 2.923 27 H HA 0.451 5.007 4.556 -0.000 0.000 0.268 27 H C -0.644 174.294 175.328 -0.651 0.000 1.148 27 H CA -0.215 55.658 56.048 -0.293 0.000 1.146 27 H CB 0.237 29.808 29.762 -0.318 0.000 1.607 27 H HN 0.590 nan 8.280 nan 0.000 0.566 28 H N -1.024 117.924 119.070 -0.205 0.000 3.008 28 H HA 0.273 4.829 4.556 -0.000 0.000 0.354 28 H C -0.471 174.699 175.328 -0.264 0.000 1.252 28 H CA -0.942 54.891 56.048 -0.358 0.000 1.117 28 H CB 1.664 30.972 29.762 -0.757 0.000 1.857 28 H HN -0.136 nan 8.280 nan 0.000 0.547 29 V N 2.041 121.949 119.914 -0.010 0.000 2.811 29 V HA -0.066 4.054 4.120 -0.000 0.000 0.302 29 V C 0.750 176.887 176.094 0.072 0.000 1.063 29 V CA 0.173 62.494 62.300 0.034 0.000 1.088 29 V CB 0.395 32.245 31.823 0.045 0.000 0.982 29 V HN 0.893 nan 8.190 nan 0.000 0.485 30 N N 0.405 119.179 118.700 0.122 0.000 2.936 30 N HA -0.186 4.554 4.740 -0.000 0.000 0.236 30 N C 0.176 175.841 175.510 0.258 0.000 0.930 30 N CA 1.163 54.310 53.050 0.162 0.000 0.966 30 N CB -1.429 37.136 38.487 0.130 0.000 1.090 30 N HN 0.901 nan 8.380 nan 0.000 0.592 31 H N -0.428 118.690 119.070 0.080 0.000 2.582 31 H HA 0.429 4.985 4.556 -0.000 0.000 0.345 31 H C 0.181 175.542 175.328 0.056 0.000 1.104 31 H CA -0.032 56.063 56.048 0.078 0.000 1.390 31 H CB 1.499 31.336 29.762 0.125 0.000 1.461 31 H HN 0.297 nan 8.280 nan 0.000 0.551 32 C N 3.245 122.609 119.300 0.107 0.000 2.634 32 C HA 0.616 5.076 4.460 -0.000 0.000 0.313 32 C C 0.005 175.012 174.990 0.029 0.000 1.198 32 C CA -0.127 58.926 59.018 0.059 0.000 1.605 32 C CB 1.561 29.320 27.740 0.031 0.000 2.196 32 C HN 0.865 nan 8.230 nan 0.000 0.486 33 T N 3.678 118.247 114.554 0.026 0.000 2.864 33 T HA 0.628 4.978 4.350 -0.000 0.000 0.299 33 T C -1.612 173.082 174.700 -0.011 0.000 1.166 33 T CA -0.476 61.628 62.100 0.006 0.000 1.007 33 T CB 1.120 69.999 68.868 0.018 0.000 1.219 33 T HN 0.721 nan 8.240 nan 0.000 0.506 34 L N 2.979 124.179 121.223 -0.039 0.000 2.296 34 L HA 0.796 5.136 4.340 -0.000 0.000 0.286 34 L C -0.378 176.412 176.870 -0.134 0.000 1.023 34 L CA -1.130 53.672 54.840 -0.064 0.000 0.812 34 L CB 1.642 43.658 42.059 -0.071 0.000 1.223 34 L HN 0.403 nan 8.230 nan 0.000 0.421 35 V N 5.117 124.934 119.914 -0.162 0.000 2.531 35 V HA 0.596 4.716 4.120 -0.000 0.000 0.301 35 V C -2.435 173.429 176.094 -0.383 0.000 1.034 35 V CA -2.151 59.927 62.300 -0.371 0.000 0.865 35 V CB 2.498 34.116 31.823 -0.341 0.000 0.995 35 V HN 0.485 nan 8.190 nan 0.000 0.424 36 P HA 0.166 nan 4.420 nan 0.000 0.268 36 P C -0.837 176.329 177.300 -0.222 0.000 1.208 36 P CA 0.173 63.080 63.100 -0.322 0.000 0.777 36 P CB 0.330 31.868 31.700 -0.270 0.000 0.875 37 E N 1.264 121.381 120.200 -0.137 0.000 1.936 37 E HA 0.207 4.557 4.350 -0.000 0.000 0.267 37 E C -0.392 176.221 176.600 0.021 0.000 1.076 37 E CA -0.106 56.258 56.400 -0.061 0.000 0.870 37 E CB 0.130 29.747 29.700 -0.140 0.000 1.093 37 E HN 0.401 nan 8.360 nan 0.000 0.411 38 T N 0.766 115.387 114.554 0.111 0.000 2.926 38 T HA 0.119 4.469 4.350 -0.000 0.000 0.289 38 T C 0.654 175.413 174.700 0.099 0.000 1.054 38 T CA -0.853 61.318 62.100 0.118 0.000 1.015 38 T CB 1.556 70.536 68.868 0.187 0.000 1.167 38 T HN 0.189 nan 8.240 nan 0.000 0.526 39 D N 1.060 121.493 120.400 0.056 0.000 2.084 39 D HA -0.101 4.539 4.640 -0.000 0.000 0.194 39 D C 2.263 178.572 176.300 0.015 0.000 0.990 39 D CA 1.517 55.535 54.000 0.032 0.000 0.826 39 D CB -0.444 40.364 40.800 0.013 0.000 0.971 39 D HN 0.587 nan 8.370 nan 0.000 0.453 40 A N 0.187 122.997 122.820 -0.017 0.000 1.883 40 A HA -0.226 4.094 4.320 -0.000 0.000 0.217 40 A C 2.173 179.686 177.584 -0.118 0.000 1.186 40 A CA 1.339 53.316 52.037 -0.101 0.000 0.624 40 A CB -1.194 17.696 19.000 -0.184 0.000 0.822 40 A HN 0.304 nan 8.150 nan 0.000 0.444 41 Y N -1.064 119.223 120.300 -0.023 0.000 2.314 41 Y HA -0.096 4.454 4.550 -0.000 0.000 0.293 41 Y C 2.663 178.537 175.900 -0.043 0.000 1.129 41 Y CA 1.506 59.587 58.100 -0.031 0.000 1.201 41 Y CB -0.089 38.357 38.460 -0.023 0.000 0.999 41 Y HN 0.258 nan 8.280 nan 0.000 0.541 42 R N 0.022 120.597 120.500 0.125 0.000 2.081 42 R HA -0.133 4.207 4.340 -0.000 0.000 0.235 42 R C 2.464 178.765 176.300 0.001 0.000 1.131 42 R CA 1.368 57.501 56.100 0.055 0.000 0.960 42 R CB -0.693 29.645 30.300 0.062 0.000 0.856 42 R HN 0.417 nan 8.270 nan 0.000 0.436 43 G N 0.429 109.227 108.800 -0.002 0.000 2.422 43 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.218 43 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.218 43 G C 1.414 176.294 174.900 -0.033 0.000 1.146 43 G CA 0.751 45.839 45.100 -0.020 0.000 0.769 43 G HN 0.222 nan 8.290 nan 0.000 0.547 44 M N 0.632 120.211 119.600 -0.034 0.000 2.086 44 M HA -0.068 4.412 4.480 -0.000 0.000 0.261 44 M C 2.865 179.133 176.300 -0.053 0.000 1.067 44 M CA 1.688 56.966 55.300 -0.037 0.000 1.116 44 M CB -0.585 32.001 32.600 -0.023 0.000 1.348 44 M HN 0.228 nan 8.290 nan 0.000 0.407 45 V N -1.251 118.609 119.914 -0.090 0.000 2.626 45 V HA -0.090 4.030 4.120 -0.000 0.000 0.252 45 V C 2.283 178.242 176.094 -0.225 0.000 1.067 45 V CA 1.723 63.887 62.300 -0.227 0.000 1.081 45 V CB -1.429 30.122 31.823 -0.454 0.000 0.686 45 V HN 0.363 nan 8.190 nan 0.000 0.468 46 A N 0.347 123.087 122.820 -0.133 0.000 1.930 46 A HA -0.137 4.183 4.320 -0.000 0.000 0.217 46 A C 2.395 179.978 177.584 -0.003 0.000 1.175 46 A CA 1.919 53.922 52.037 -0.057 0.000 0.627 46 A CB -0.577 18.411 19.000 -0.021 0.000 0.815 46 A HN 0.629 nan 8.150 nan 0.000 0.443 47 K N -0.466 119.931 120.400 -0.005 0.000 2.148 47 K HA -0.010 4.310 4.320 -0.000 0.000 0.204 47 K C 1.170 177.818 176.600 0.080 0.000 1.050 47 K CA 1.309 57.613 56.287 0.028 0.000 0.942 47 K CB -0.055 32.445 32.500 0.000 0.000 0.724 47 K HN 0.232 nan 8.250 nan 0.000 0.446 48 V N 2.150 122.097 119.914 0.055 0.000 3.649 48 V HA -0.098 4.022 4.120 -0.000 0.000 0.275 48 V C 1.786 177.994 176.094 0.190 0.000 1.281 48 V CA 0.444 62.819 62.300 0.125 0.000 1.143 48 V CB -0.359 31.487 31.823 0.037 0.000 0.892 48 V HN 0.463 nan 8.190 nan 0.000 0.441 49 N N 1.646 120.416 118.700 0.117 0.000 2.133 49 N HA -0.257 4.482 4.740 -0.000 0.000 0.193 49 N C 1.123 176.714 175.510 0.134 0.000 1.012 49 N CA 2.075 55.212 53.050 0.145 0.000 0.871 49 N CB 0.010 38.572 38.487 0.125 0.000 1.011 49 N HN 0.525 nan 8.380 nan 0.000 0.435 50 D N -1.219 119.222 120.400 0.068 0.000 2.340 50 D HA -0.012 4.628 4.640 -0.000 0.000 0.220 50 D C -0.001 175.970 176.300 -0.548 0.000 1.039 50 D CA 0.315 54.168 54.000 -0.246 0.000 0.866 50 D CB -0.003 40.543 40.800 -0.423 0.000 0.913 50 D HN 0.363 nan 8.370 nan 0.000 0.523 51 F N 0.181 120.147 119.950 0.026 0.000 2.815 51 F HA 0.263 4.790 4.527 -0.000 0.000 0.323 51 F C 0.167 175.979 175.800 0.019 0.000 1.151 51 F CA -0.442 57.564 58.000 0.010 0.000 1.191 51 F CB 0.852 39.851 39.000 -0.002 0.000 1.069 51 F HN -0.312 nan 8.300 nan 0.000 0.514 52 V N -0.114 119.906 119.914 0.176 0.000 3.202 52 V HA 0.897 5.017 4.120 -0.000 0.000 0.306 52 V C -1.413 174.761 176.094 0.134 0.000 1.283 52 V CA -0.998 61.392 62.300 0.150 0.000 1.065 52 V CB 2.309 34.229 31.823 0.162 0.000 1.079 52 V HN 0.010 nan 8.190 nan 0.000 0.448 53 A N 2.359 125.227 122.820 0.081 0.000 2.356 53 A HA 0.974 5.294 4.320 -0.000 0.000 0.310 53 A C -1.227 176.338 177.584 -0.031 0.000 1.075 53 A CA -0.369 51.614 52.037 -0.089 0.000 0.746 53 A CB 1.183 20.023 19.000 -0.266 0.000 1.221 53 A HN 1.580 nan 8.150 nan 0.000 0.443 54 F N 0.191 119.989 119.950 -0.254 0.000 2.645 54 F HA 0.941 5.468 4.527 -0.000 0.000 0.310 54 F C 0.007 175.679 175.800 -0.212 0.000 1.102 54 F CA -0.238 57.641 58.000 -0.203 0.000 0.952 54 F CB 1.325 40.232 39.000 -0.156 0.000 1.326 54 F HN 1.302 nan 8.300 nan 0.000 0.456 55 G N 0.686 109.441 108.800 -0.075 0.000 2.322 55 G HA2 0.361 4.321 3.960 -0.000 0.000 0.295 55 G HA3 0.361 4.321 3.960 -0.000 0.000 0.295 55 G C -2.403 172.653 174.900 0.261 0.000 1.369 55 G CA -0.961 44.094 45.100 -0.075 0.000 0.821 55 G HN 1.037 nan 8.290 nan 0.000 0.536 56 E N 1.300 121.701 120.200 0.334 0.000 2.130 56 E HA 0.507 4.857 4.350 -0.000 0.000 0.284 56 E C -2.067 174.592 176.600 0.097 0.000 1.018 56 E CA -1.880 54.656 56.400 0.227 0.000 0.817 56 E CB 1.583 31.370 29.700 0.146 0.000 1.078 56 E HN 0.261 nan 8.360 nan 0.000 0.396 57 P HA 0.046 nan 4.420 nan 0.000 0.278 57 P C -0.666 176.648 177.300 0.024 0.000 1.258 57 P CA -0.515 62.605 63.100 0.033 0.000 0.811 57 P CB 1.244 32.957 31.700 0.020 0.000 1.063 58 S N -0.128 115.585 115.700 0.023 0.000 2.632 58 S HA 0.090 4.560 4.470 -0.000 0.000 0.271 58 S C 1.423 176.037 174.600 0.024 0.000 1.260 58 S CA -0.208 58.007 58.200 0.024 0.000 1.010 58 S CB 1.032 64.247 63.200 0.025 0.000 0.965 58 S HN 0.454 nan 8.310 nan 0.000 0.534 59 Q N 1.225 121.046 119.800 0.036 0.000 2.062 59 Q HA -0.239 4.101 4.340 -0.000 0.000 0.209 59 Q C 1.788 177.808 176.000 0.034 0.000 0.996 59 Q CA 2.629 58.460 55.803 0.047 0.000 0.859 59 Q CB -0.535 28.251 28.738 0.080 0.000 0.920 59 Q HN 0.895 nan 8.270 nan 0.000 0.415 60 E N -0.779 119.439 120.200 0.030 0.000 2.033 60 E HA -0.211 4.139 4.350 -0.000 0.000 0.199 60 E C 2.118 178.726 176.600 0.014 0.000 1.011 60 E CA 1.793 58.206 56.400 0.021 0.000 0.815 60 E CB -0.452 29.259 29.700 0.019 0.000 0.755 60 E HN 0.432 nan 8.360 nan 0.000 0.451 61 T N 2.161 116.723 114.554 0.013 0.000 2.665 61 T HA -0.187 4.163 4.350 -0.000 0.000 0.268 61 T C 1.900 176.601 174.700 0.003 0.000 1.035 61 T CA 1.238 63.343 62.100 0.009 0.000 1.151 61 T CB -0.400 68.475 68.868 0.011 0.000 0.862 61 T HN 0.016 nan 8.240 nan 0.000 0.438 62 L N 1.318 122.542 121.223 0.002 0.000 2.043 62 L HA -0.100 4.240 4.340 -0.000 0.000 0.212 62 L C 2.316 179.180 176.870 -0.010 0.000 1.075 62 L CA 1.806 56.642 54.840 -0.008 0.000 0.752 62 L CB -0.758 41.293 42.059 -0.013 0.000 0.891 62 L HN 0.301 nan 8.230 nan 0.000 0.432 63 E N -1.454 118.747 120.200 0.000 0.000 2.077 63 E HA -0.201 4.149 4.350 -0.000 0.000 0.193 63 E C 1.924 178.522 176.600 -0.003 0.000 0.989 63 E CA 1.778 58.179 56.400 0.002 0.000 0.800 63 E CB -0.128 29.580 29.700 0.014 0.000 0.746 63 E HN 0.558 nan 8.360 nan 0.000 0.452 64 T N 0.500 115.052 114.554 -0.003 0.000 2.708 64 T HA -0.126 4.224 4.350 -0.000 0.000 0.266 64 T C 2.059 176.749 174.700 -0.016 0.000 1.037 64 T CA 1.056 63.151 62.100 -0.007 0.000 1.146 64 T CB -0.196 68.669 68.868 -0.005 0.000 0.865 64 T HN -0.021 nan 8.240 nan 0.000 0.435 65 V N 1.401 121.305 119.914 -0.016 0.000 2.358 65 V HA -0.086 4.034 4.120 -0.000 0.000 0.246 65 V C 2.518 178.589 176.094 -0.038 0.000 1.047 65 V CA 1.317 63.603 62.300 -0.023 0.000 1.035 65 V CB -0.663 31.150 31.823 -0.018 0.000 0.658 65 V HN 0.418 nan 8.190 nan 0.000 0.452 66 L N -0.099 121.102 121.223 -0.038 0.000 2.012 66 L HA -0.232 4.108 4.340 -0.000 0.000 0.210 66 L C 2.741 179.575 176.870 -0.060 0.000 1.073 66 L CA 1.886 56.695 54.840 -0.052 0.000 0.748 66 L CB -0.779 41.255 42.059 -0.040 0.000 0.891 66 L HN 0.396 nan 8.230 nan 0.000 0.431 67 A N -1.128 121.669 122.820 -0.038 0.000 1.858 67 A HA -0.258 4.062 4.320 -0.000 0.000 0.216 67 A C 2.405 179.959 177.584 -0.049 0.000 1.190 67 A CA 2.523 54.539 52.037 -0.035 0.000 0.617 67 A CB -1.015 17.977 19.000 -0.013 0.000 0.827 67 A HN 0.396 nan 8.150 nan 0.000 0.443 68 T N -1.567 112.961 114.554 -0.043 0.000 2.777 68 T HA -0.060 4.290 4.350 -0.000 0.000 0.266 68 T C 1.390 176.055 174.700 -0.059 0.000 1.040 68 T CA 1.272 63.344 62.100 -0.046 0.000 1.141 68 T CB -0.143 68.703 68.868 -0.038 0.000 0.868 68 T HN 0.350 nan 8.240 nan 0.000 0.444 69 R N 0.487 120.947 120.500 -0.066 0.000 2.629 69 R HA 0.511 4.851 4.340 -0.000 0.000 0.386 69 R C -0.057 176.176 176.300 -0.112 0.000 1.071 69 R CA -0.171 55.882 56.100 -0.080 0.000 1.104 69 R CB 0.200 30.463 30.300 -0.061 0.000 1.370 69 R HN 0.326 nan 8.270 nan 0.000 0.574 70 A N 1.078 123.817 122.820 -0.135 0.000 2.293 70 A HA 0.573 4.893 4.320 -0.000 0.000 0.302 70 A C -0.218 177.218 177.584 -0.247 0.000 1.119 70 A CA -0.177 51.754 52.037 -0.178 0.000 0.823 70 A CB 1.009 19.899 19.000 -0.184 0.000 1.097 70 A HN 0.175 nan 8.150 nan 0.000 0.491 71 E N 0.864 120.906 120.200 -0.263 0.000 2.393 71 E HA 0.429 4.779 4.350 -0.000 0.000 0.273 71 E C -2.825 173.576 176.600 -0.331 0.000 0.918 71 E CA -1.938 54.284 56.400 -0.297 0.000 0.773 71 E CB 2.082 31.671 29.700 -0.185 0.000 1.275 71 E HN 0.386 nan 8.360 nan 0.000 0.451 72 P HA 0.039 nan 4.420 nan 0.000 0.274 72 P C 0.503 177.762 177.300 -0.068 0.000 1.246 72 P CA -0.413 62.573 63.100 -0.190 0.000 0.795 72 P CB 0.602 32.267 31.700 -0.058 0.000 1.006 73 L N 0.207 121.435 121.223 0.008 0.000 2.129 73 L HA -0.114 4.226 4.340 -0.000 0.000 0.212 73 L C 0.627 177.499 176.870 0.004 0.000 1.087 73 L CA 2.048 56.896 54.840 0.013 0.000 0.757 73 L CB -0.763 41.321 42.059 0.041 0.000 0.896 73 L HN 0.459 nan 8.230 nan 0.000 0.434 74 E N -2.283 117.923 120.200 0.010 0.000 2.308 74 E HA 0.529 4.879 4.350 -0.000 0.000 0.275 74 E C -0.228 176.376 176.600 0.007 0.000 0.890 74 E CA -0.108 56.297 56.400 0.008 0.000 0.754 74 E CB 1.766 31.478 29.700 0.020 0.000 1.207 74 E HN 0.081 nan 8.360 nan 0.000 0.426 75 G N 2.210 111.009 108.800 -0.003 0.000 2.661 75 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.685 75 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.685 75 G C -0.133 174.753 174.900 -0.024 0.000 1.298 75 G CA -0.404 44.697 45.100 0.000 0.000 0.855 75 G HN 0.594 nan 8.290 nan 0.000 0.560 76 D N 0.400 120.792 120.400 -0.013 0.000 2.213 76 D HA 0.258 4.898 4.640 -0.000 0.000 0.205 76 D C 2.083 178.357 176.300 -0.044 0.000 0.961 76 D CA 1.422 55.406 54.000 -0.027 0.000 0.853 76 D CB -0.364 40.431 40.800 -0.007 0.000 0.967 76 D HN 1.313 nan 8.370 nan 0.000 0.496 77 A N 1.679 124.494 122.820 -0.008 0.000 2.573 77 A HA -0.175 4.145 4.320 -0.000 0.000 0.264 77 A C -0.236 177.265 177.584 -0.139 0.000 0.934 77 A CA 0.553 52.592 52.037 0.003 0.000 0.956 77 A CB -0.062 19.020 19.000 0.137 0.000 0.798 77 A HN 0.007 nan 8.150 nan 0.000 0.439 78 D N 1.231 121.586 120.400 -0.075 0.000 2.350 78 D HA 0.386 5.026 4.640 -0.000 0.000 0.249 78 D C -0.018 176.144 176.300 -0.230 0.000 1.119 78 D CA -0.043 53.882 54.000 -0.124 0.000 0.886 78 D CB 1.186 41.968 40.800 -0.030 0.000 1.195 78 D HN 0.217 nan 8.370 nan 0.000 0.437 79 V N 3.703 123.420 119.914 -0.328 0.000 2.267 79 V HA 0.151 4.271 4.120 -0.000 0.000 0.254 79 V C -0.011 176.051 176.094 -0.052 0.000 1.144 79 V CA -0.485 61.590 62.300 -0.375 0.000 0.992 79 V CB -0.176 31.341 31.823 -0.510 0.000 1.199 79 V HN 0.499 nan 8.190 nan 0.000 0.493 80 D N 1.367 121.834 120.400 0.112 0.000 2.569 80 D HA 0.267 4.907 4.640 -0.000 0.000 0.266 80 D C 0.815 177.225 176.300 0.185 0.000 1.164 80 D CA -0.821 53.250 54.000 0.119 0.000 1.071 80 D CB 0.745 41.607 40.800 0.103 0.000 1.183 80 D HN 0.070 nan 8.370 nan 0.000 0.613 81 D N -0.458 120.021 120.400 0.132 0.000 2.116 81 D HA -0.223 4.417 4.640 -0.000 0.000 0.193 81 D C 1.533 177.925 176.300 0.153 0.000 0.998 81 D CA 1.490 55.569 54.000 0.132 0.000 0.836 81 D CB -0.030 40.823 40.800 0.087 0.000 0.951 81 D HN 0.731 nan 8.370 nan 0.000 0.449 82 E N -0.211 120.072 120.200 0.138 0.000 2.058 82 E HA -0.211 4.139 4.350 -0.000 0.000 0.194 82 E C 2.159 178.849 176.600 0.149 0.000 0.997 82 E CA 1.197 57.664 56.400 0.111 0.000 0.801 82 E CB -0.317 29.437 29.700 0.090 0.000 0.746 82 E HN 0.351 nan 8.360 nan 0.000 0.450 83 W N 0.703 122.055 121.300 0.086 0.000 2.317 83 W HA -0.288 4.372 4.660 0.000 0.000 0.318 83 W C 2.156 178.784 176.519 0.182 0.000 1.227 83 W CA 2.159 59.609 57.345 0.174 0.000 1.269 83 W CB -0.492 29.056 29.460 0.148 0.000 1.155 83 W HN -0.031 nan 8.180 nan 0.000 0.484 84 V N 1.157 121.413 119.914 0.570 0.000 2.282 84 V HA -0.367 3.753 4.120 -0.000 0.000 0.249 84 V C 2.381 178.597 176.094 0.204 0.000 1.057 84 V CA 2.344 64.916 62.300 0.454 0.000 1.032 84 V CB -1.878 30.144 31.823 0.332 0.000 0.645 84 V HN 0.395 nan 8.190 nan 0.000 0.447 85 A N -0.534 122.356 122.820 0.116 0.000 1.897 85 A HA -0.162 4.158 4.320 -0.000 0.000 0.215 85 A C 2.100 179.635 177.584 -0.082 0.000 1.181 85 A CA 1.436 53.492 52.037 0.031 0.000 0.620 85 A CB -0.372 18.644 19.000 0.027 0.000 0.821 85 A HN 0.630 nan 8.150 nan 0.000 0.443 86 E N -1.378 118.711 120.200 -0.186 0.000 2.481 86 E HA -0.048 4.302 4.350 -0.000 0.000 0.195 86 E C 0.789 177.001 176.600 -0.646 0.000 1.047 86 E CA 0.453 56.623 56.400 -0.384 0.000 0.867 86 E CB 0.012 29.442 29.700 -0.450 0.000 0.858 86 E HN 0.700 nan 8.360 nan 0.000 0.513 87 H N -1.088 117.734 119.070 -0.415 0.000 3.400 87 H HA 0.208 4.764 4.556 -0.000 0.000 0.251 87 H C 0.533 175.720 175.328 -0.236 0.000 1.040 87 H CA 0.479 56.209 56.048 -0.529 0.000 1.175 87 H CB 1.170 30.104 29.762 -1.380 0.000 1.487 87 H HN -0.040 nan 8.280 nan 0.000 0.505 88 T N 0.320 114.892 114.554 0.031 0.000 2.841 88 T HA 0.136 4.486 4.350 -0.000 0.000 0.276 88 T C 0.730 175.462 174.700 0.053 0.000 1.003 88 T CA -0.650 61.536 62.100 0.144 0.000 0.995 88 T CB 1.698 70.772 68.868 0.343 0.000 1.260 88 T HN 0.002 nan 8.240 nan 0.000 0.581 89 D N -0.530 119.867 120.400 -0.005 0.000 2.277 89 D HA 0.041 4.681 4.640 -0.000 0.000 0.208 89 D C 0.247 176.273 176.300 -0.457 0.000 0.962 89 D CA 1.094 54.922 54.000 -0.288 0.000 0.865 89 D CB 0.001 40.518 40.800 -0.471 0.000 0.939 89 D HN 0.427 nan 8.370 nan 0.000 0.510 90 Y N 1.206 121.541 120.300 0.058 0.000 2.340 90 Y HA 0.154 4.704 4.550 -0.000 0.000 0.327 90 Y C 1.559 177.488 175.900 0.048 0.000 1.321 90 Y CA -0.572 57.565 58.100 0.062 0.000 1.433 90 Y CB 0.589 39.101 38.460 0.086 0.000 1.373 90 Y HN -0.260 nan 8.280 nan 0.000 0.538 91 D N -0.628 119.876 120.400 0.174 0.000 2.392 91 D HA 0.050 4.690 4.640 -0.000 0.000 0.206 91 D C -0.427 175.943 176.300 0.117 0.000 1.046 91 D CA 0.708 54.768 54.000 0.101 0.000 0.865 91 D CB 0.266 41.101 40.800 0.059 0.000 0.969 91 D HN 0.651 nan 8.370 nan 0.000 0.509 92 D N -0.916 119.578 120.400 0.156 0.000 2.671 92 D HA 0.076 4.716 4.640 -0.000 0.000 0.273 92 D C 1.011 177.390 176.300 0.133 0.000 1.264 92 D CA -0.675 53.404 54.000 0.130 0.000 0.788 92 D CB 0.702 41.556 40.800 0.089 0.000 1.324 92 D HN -0.209 nan 8.370 nan 0.000 0.424 93 I N 0.376 121.009 120.570 0.105 0.000 2.145 93 I HA -0.335 3.835 4.170 -0.000 0.000 0.244 93 I C 2.277 178.425 176.117 0.052 0.000 1.075 93 I CA 1.808 63.152 61.300 0.073 0.000 1.332 93 I CB -0.422 37.610 38.000 0.052 0.000 1.033 93 I HN 0.343 nan 8.210 nan 0.000 0.410 94 S N 0.697 116.433 115.700 0.059 0.000 2.374 94 S HA -0.187 4.283 4.470 -0.000 0.000 0.227 94 S C 2.093 176.745 174.600 0.088 0.000 1.037 94 S CA 1.540 59.778 58.200 0.062 0.000 1.024 94 S CB -0.830 62.401 63.200 0.052 0.000 0.861 94 S HN 0.690 nan 8.310 nan 0.000 0.456 95 G N 1.302 110.170 108.800 0.112 0.000 2.422 95 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.218 95 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.218 95 G C 1.370 176.260 174.900 -0.018 0.000 1.146 95 G CA 0.860 46.073 45.100 0.188 0.000 0.769 95 G HN 0.413 nan 8.290 nan 0.000 0.547 96 L N 1.376 122.498 121.223 -0.170 0.000 2.044 96 L HA 0.264 4.604 4.340 -0.000 0.000 0.205 96 L C 3.064 179.747 176.870 -0.311 0.000 1.075 96 L CA 2.046 56.575 54.840 -0.519 0.000 0.747 96 L CB -1.042 40.897 42.059 -0.201 0.000 0.903 96 L HN 0.228 nan 8.230 nan 0.000 0.435 97 A N -0.494 122.258 122.820 -0.113 0.000 1.859 97 A HA -0.335 3.985 4.320 -0.000 0.000 0.217 97 A C 2.335 179.888 177.584 -0.051 0.000 1.198 97 A CA 2.255 54.255 52.037 -0.062 0.000 0.629 97 A CB -1.491 17.510 19.000 0.001 0.000 0.830 97 A HN 0.561 nan 8.150 nan 0.000 0.446 98 F N 1.014 120.905 119.950 -0.098 0.000 2.120 98 F HA -0.194 4.333 4.527 -0.000 0.000 0.300 98 F C 2.519 178.272 175.800 -0.078 0.000 1.095 98 F CA 1.485 59.448 58.000 -0.061 0.000 1.249 98 F CB -0.526 38.465 39.000 -0.016 0.000 0.995 98 F HN 0.260 nan 8.300 nan 0.000 0.480 99 A N 0.520 123.243 122.820 -0.161 0.000 1.902 99 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 99 A C 2.319 179.752 177.584 -0.252 0.000 1.181 99 A CA 1.815 53.723 52.037 -0.215 0.000 0.623 99 A CB -1.138 17.668 19.000 -0.324 0.000 0.818 99 A HN 0.507 nan 8.150 nan 0.000 0.443 100 L N -0.816 120.260 121.223 -0.244 0.000 1.994 100 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 100 L C 2.617 179.365 176.870 -0.203 0.000 1.071 100 L CA 1.272 56.001 54.840 -0.185 0.000 0.745 100 L CB -0.660 41.309 42.059 -0.150 0.000 0.892 100 L HN 0.357 nan 8.230 nan 0.000 0.431 101 L N -0.128 120.957 121.223 -0.230 0.000 2.081 101 L HA -0.216 4.124 4.340 -0.000 0.000 0.212 101 L C 2.455 179.147 176.870 -0.296 0.000 1.080 101 L CA 1.680 56.379 54.840 -0.235 0.000 0.754 101 L CB -0.474 41.458 42.059 -0.213 0.000 0.893 101 L HN 0.410 nan 8.230 nan 0.000 0.433 102 S N -1.300 114.136 115.700 -0.441 0.000 2.671 102 S HA 0.020 4.490 4.470 -0.000 0.000 0.220 102 S C 0.441 174.906 174.600 -0.226 0.000 0.951 102 S CA -0.294 57.671 58.200 -0.392 0.000 0.932 102 S CB -0.365 62.461 63.200 -0.624 0.000 0.777 102 S HN 0.486 nan 8.310 nan 0.000 0.508 103 E N 0.169 120.253 120.200 -0.193 0.000 2.228 103 E HA -0.251 4.099 4.350 -0.000 0.000 0.213 103 E C 0.375 176.929 176.600 -0.077 0.000 1.282 103 E CA 0.670 56.994 56.400 -0.127 0.000 0.707 103 E CB -1.277 28.355 29.700 -0.113 0.000 1.150 103 E HN 0.570 nan 8.360 nan 0.000 0.362 104 E N -0.204 119.956 120.200 -0.067 0.000 2.364 104 E HA 0.104 4.454 4.350 -0.000 0.000 0.196 104 E C 0.526 177.153 176.600 0.045 0.000 0.990 104 E CA 1.161 57.563 56.400 0.005 0.000 0.886 104 E CB 0.827 30.554 29.700 0.044 0.000 0.866 104 E HN 0.272 nan 8.360 nan 0.000 0.493 105 T N -1.896 112.672 114.554 0.024 0.000 2.645 105 T HA 0.576 4.926 4.350 -0.000 0.000 0.300 105 T C -1.468 173.235 174.700 0.004 0.000 1.210 105 T CA -0.082 62.050 62.100 0.053 0.000 1.034 105 T CB 1.013 69.964 68.868 0.138 0.000 1.537 105 T HN 0.087 nan 8.240 nan 0.000 0.492 106 T N -0.095 114.474 114.554 0.025 0.000 2.883 106 T HA 0.519 4.869 4.350 -0.000 0.000 0.301 106 T C 1.338 176.051 174.700 0.022 0.000 1.158 106 T CA -0.840 61.261 62.100 0.003 0.000 1.007 106 T CB 0.943 69.817 68.868 0.010 0.000 1.186 106 T HN 0.447 nan 8.240 nan 0.000 0.499 107 L N 0.345 121.569 121.223 0.002 0.000 2.089 107 L HA -0.160 4.180 4.340 -0.000 0.000 0.213 107 L C 3.147 180.043 176.870 0.044 0.000 1.079 107 L CA 1.518 56.366 54.840 0.013 0.000 0.758 107 L CB -0.538 41.512 42.059 -0.014 0.000 0.891 107 L HN 0.689 nan 8.230 nan 0.000 0.433 108 R N -0.087 120.439 120.500 0.043 0.000 2.062 108 R HA -0.150 4.190 4.340 -0.000 0.000 0.231 108 R C 2.154 178.498 176.300 0.074 0.000 1.136 108 R CA 1.405 57.538 56.100 0.056 0.000 0.948 108 R CB -0.404 29.927 30.300 0.051 0.000 0.845 108 R HN 0.435 nan 8.270 nan 0.000 0.430 109 E N 0.523 120.768 120.200 0.074 0.000 2.233 109 E HA -0.203 4.147 4.350 -0.000 0.000 0.199 109 E C 1.091 177.761 176.600 0.116 0.000 1.004 109 E CA 0.953 57.405 56.400 0.087 0.000 0.819 109 E CB 0.090 29.843 29.700 0.087 0.000 0.738 109 E HN 0.296 nan 8.360 nan 0.000 0.478 110 Q N -0.761 119.122 119.800 0.139 0.000 2.201 110 Q HA 0.157 4.497 4.340 -0.000 0.000 0.217 110 Q C 0.715 176.854 176.000 0.232 0.000 0.860 110 Q CA 0.369 56.290 55.803 0.197 0.000 0.984 110 Q CB 0.970 29.852 28.738 0.241 0.000 1.095 110 Q HN 0.357 nan 8.270 nan 0.000 0.477 111 G N 1.000 109.903 108.800 0.172 0.000 2.198 111 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.260 111 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.260 111 G C -0.110 174.905 174.900 0.193 0.000 1.025 111 G CA 0.213 45.423 45.100 0.184 0.000 0.769 111 G HN 0.328 nan 8.290 nan 0.000 0.507 112 L N 0.229 121.520 121.223 0.113 0.000 2.342 112 L HA 0.633 4.973 4.340 -0.000 0.000 0.271 112 L C 1.056 177.919 176.870 -0.011 0.000 1.008 112 L CA -0.830 54.012 54.840 0.003 0.000 0.818 112 L CB 1.944 43.980 42.059 -0.039 0.000 1.296 112 L HN 0.208 nan 8.230 nan 0.000 0.427 113 S N 2.279 117.950 115.700 -0.049 0.000 2.546 113 S HA 0.118 4.588 4.470 -0.000 0.000 0.290 113 S C -1.636 172.948 174.600 -0.026 0.000 1.290 113 S CA -0.878 57.303 58.200 -0.032 0.000 1.069 113 S CB 0.696 63.862 63.200 -0.056 0.000 0.846 113 S HN 0.403 nan 8.310 nan 0.000 0.495 114 P HA 0.088 nan 4.420 nan 0.000 0.239 114 P C -0.268 177.032 177.300 0.001 0.000 1.184 114 P CA 0.622 63.727 63.100 0.009 0.000 0.760 114 P CB -0.069 31.654 31.700 0.039 0.000 0.884 115 T N 0.680 115.224 114.554 -0.016 0.000 2.807 115 T HA 0.470 4.820 4.350 -0.000 0.000 0.279 115 T C -0.207 174.424 174.700 -0.115 0.000 0.993 115 T CA -0.528 61.547 62.100 -0.041 0.000 0.970 115 T CB 1.206 70.067 68.868 -0.012 0.000 0.950 115 T HN -0.153 nan 8.240 nan 0.000 0.441 116 L N 3.752 124.908 121.223 -0.111 0.000 2.272 116 L HA 0.436 4.776 4.340 -0.000 0.000 0.284 116 L C 0.694 177.454 176.870 -0.184 0.000 1.045 116 L CA -0.680 54.086 54.840 -0.125 0.000 0.842 116 L CB 0.429 42.445 42.059 -0.071 0.000 1.224 116 L HN 0.419 nan 8.230 nan 0.000 0.430 117 R N 4.452 124.778 120.500 -0.290 0.000 2.441 117 R HA 0.298 4.638 4.340 -0.000 0.000 0.300 117 R C -0.231 176.015 176.300 -0.091 0.000 1.284 117 R CA -0.213 55.659 56.100 -0.381 0.000 1.069 117 R CB -0.023 30.021 30.300 -0.426 0.000 1.087 117 R HN 0.552 nan 8.270 nan 0.000 0.519 118 L N 1.176 122.400 121.223 0.002 0.000 2.475 118 L HA 0.181 4.521 4.340 -0.000 0.000 0.250 118 L C 0.787 177.726 176.870 0.114 0.000 1.224 118 L CA -0.359 54.519 54.840 0.064 0.000 0.821 118 L CB 0.080 42.184 42.059 0.074 0.000 1.141 118 L HN 0.509 nan 8.230 nan 0.000 0.494 119 H N 0.043 119.126 119.070 0.021 0.000 2.525 119 H HA 0.353 4.909 4.556 -0.000 0.000 0.340 119 H C -2.432 172.913 175.328 0.029 0.000 1.168 119 H CA -1.741 54.319 56.048 0.020 0.000 1.247 119 H CB 1.786 31.551 29.762 0.005 0.000 1.568 119 H HN 0.234 nan 8.280 nan 0.000 0.536 120 P HA 0.030 nan 4.420 nan 0.000 0.267 120 P C -2.600 174.767 177.300 0.112 0.000 1.200 120 P CA -0.923 62.127 63.100 -0.082 0.000 0.772 120 P CB 0.145 31.715 31.700 -0.216 0.000 0.855 121 P HA 0.006 nan 4.420 nan 0.000 0.265 121 P C -0.421 176.923 177.300 0.073 0.000 1.222 121 P CA 0.218 63.373 63.100 0.090 0.000 0.767 121 P CB 0.428 32.176 31.700 0.081 0.000 0.801 122 R N 2.932 123.489 120.500 0.094 0.000 2.458 122 R HA 0.266 4.606 4.340 -0.000 0.000 0.303 122 R C 1.389 177.709 176.300 0.035 0.000 1.013 122 R CA 0.464 56.602 56.100 0.063 0.000 1.026 122 R CB -0.798 29.523 30.300 0.035 0.000 0.948 122 R HN 0.826 nan 8.270 nan 0.000 0.417 123 G N 1.295 110.107 108.800 0.020 0.000 2.195 123 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.246 123 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.246 123 G C 0.531 175.429 174.900 -0.003 0.000 0.984 123 G CA 0.052 45.158 45.100 0.010 0.000 0.633 123 G HN 1.236 nan 8.290 nan 0.000 0.525 124 G N -0.248 108.538 108.800 -0.024 0.000 2.731 124 G HA2 0.244 4.204 3.960 -0.000 0.000 0.686 124 G HA3 0.244 4.204 3.960 -0.000 0.000 0.686 124 G C -0.022 174.863 174.900 -0.025 0.000 1.395 124 G CA 0.507 45.550 45.100 -0.095 0.000 0.870 124 G HN 2.081 nan 8.290 nan 0.000 0.591 125 H N -0.533 118.559 119.070 0.037 0.000 2.497 125 H HA 0.551 5.107 4.556 -0.000 0.000 0.331 125 H C 0.212 175.563 175.328 0.039 0.000 1.457 125 H CA -0.127 55.947 56.048 0.044 0.000 1.459 125 H CB 1.222 31.016 29.762 0.053 0.000 1.728 125 H HN 0.343 nan 8.280 nan 0.000 0.691 126 D N -0.407 120.161 120.400 0.281 0.000 2.363 126 D HA 0.171 4.811 4.640 -0.000 0.000 0.226 126 D C 0.756 177.151 176.300 0.159 0.000 1.020 126 D CA 1.220 55.315 54.000 0.158 0.000 0.892 126 D CB 0.034 40.872 40.800 0.064 0.000 0.900 126 D HN 0.809 nan 8.370 nan 0.000 0.531 127 G N 0.038 108.986 108.800 0.246 0.000 2.640 127 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.686 127 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.686 127 G C 0.083 174.939 174.900 -0.073 0.000 1.229 127 G CA -0.377 44.808 45.100 0.142 0.000 0.796 127 G HN 0.246 nan 8.290 nan 0.000 0.654 128 V N -2.027 117.853 119.914 -0.056 0.000 3.039 128 V HA 0.557 4.677 4.120 -0.000 0.000 0.369 128 V C 1.051 177.057 176.094 -0.147 0.000 1.344 128 V CA 0.543 62.766 62.300 -0.129 0.000 1.270 128 V CB 0.045 31.816 31.823 -0.088 0.000 1.284 128 V HN 0.663 nan 8.190 nan 0.000 0.518 129 K N -0.317 119.970 120.400 -0.190 0.000 2.438 129 K HA 0.378 4.698 4.320 -0.000 0.000 0.206 129 K C -0.309 175.901 176.600 -0.651 0.000 1.081 129 K CA -0.161 55.890 56.287 -0.393 0.000 1.053 129 K CB 0.578 32.818 32.500 -0.433 0.000 0.908 129 K HN 0.584 nan 8.250 nan 0.000 0.556 130 H N -0.021 119.008 119.070 -0.069 0.000 2.961 130 H HA 0.273 4.829 4.556 -0.000 0.000 0.371 130 H C -2.738 172.543 175.328 -0.078 0.000 1.190 130 H CA -1.940 54.068 56.048 -0.066 0.000 1.138 130 H CB 2.125 31.857 29.762 -0.051 0.000 1.816 130 H HN -0.124 nan 8.280 nan 0.000 0.551 131 P HA 0.077 nan 4.420 nan 0.000 0.282 131 P C 0.931 178.193 177.300 -0.063 0.000 1.287 131 P CA -0.436 62.652 63.100 -0.020 0.000 0.792 131 P CB 1.594 33.282 31.700 -0.021 0.000 1.163 132 V N 0.857 120.682 119.914 -0.149 0.000 2.287 132 V HA -0.239 3.881 4.120 -0.000 0.000 0.248 132 V C 2.393 178.397 176.094 -0.149 0.000 1.053 132 V CA 2.113 64.275 62.300 -0.230 0.000 1.027 132 V CB -1.368 30.209 31.823 -0.409 0.000 0.646 132 V HN 0.596 nan 8.190 nan 0.000 0.447 133 K N -0.321 120.009 120.400 -0.116 0.000 2.520 133 K HA -0.165 4.155 4.320 -0.000 0.000 0.197 133 K C 1.480 178.036 176.600 -0.074 0.000 1.043 133 K CA 1.113 57.349 56.287 -0.085 0.000 0.944 133 K CB -0.104 32.358 32.500 -0.063 0.000 0.770 133 K HN 0.578 nan 8.250 nan 0.000 0.480 134 E N -1.009 119.148 120.200 -0.073 0.000 2.583 134 E HA 0.076 4.426 4.350 -0.000 0.000 0.213 134 E C 0.462 176.995 176.600 -0.112 0.000 0.989 134 E CA 0.085 56.430 56.400 -0.093 0.000 0.991 134 E CB 1.111 30.764 29.700 -0.080 0.000 1.040 134 E HN 0.395 nan 8.360 nan 0.000 0.481 135 G N 0.964 109.713 108.800 -0.085 0.000 2.176 135 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.253 135 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.253 135 G C 0.549 175.430 174.900 -0.032 0.000 0.979 135 G CA -0.111 44.947 45.100 -0.069 0.000 0.641 135 G HN 0.458 nan 8.290 nan 0.000 0.530 136 G N -1.165 107.630 108.800 -0.007 0.000 2.509 136 G HA2 0.512 4.472 3.960 -0.000 0.000 0.269 136 G HA3 0.512 4.472 3.960 -0.000 0.000 0.269 136 G C 0.458 175.335 174.900 -0.037 0.000 1.416 136 G CA 0.651 45.768 45.100 0.030 0.000 1.052 136 G HN 0.486 nan 8.290 nan 0.000 0.542 137 Q N -1.537 118.233 119.800 -0.051 0.000 2.149 137 Q HA 0.349 4.689 4.340 -0.000 0.000 0.221 137 Q C 0.118 176.167 176.000 0.081 0.000 0.807 137 Q CA -0.093 55.700 55.803 -0.017 0.000 1.000 137 Q CB 0.044 28.713 28.738 -0.115 0.000 1.157 137 Q HN 0.402 nan 8.270 nan 0.000 0.487 138 L N -0.284 120.946 121.223 0.012 0.000 2.379 138 L HA 0.783 5.123 4.340 -0.000 0.000 0.269 138 L C 0.836 177.749 176.870 0.072 0.000 1.084 138 L CA -0.127 54.736 54.840 0.038 0.000 0.802 138 L CB 1.167 43.198 42.059 -0.047 0.000 1.175 138 L HN 0.277 nan 8.230 nan 0.000 0.448 139 G N 1.285 110.158 108.800 0.121 0.000 2.660 139 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.215 139 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.215 139 G C -0.655 174.102 174.900 -0.238 0.000 1.345 139 G CA -0.476 44.681 45.100 0.094 0.000 0.877 139 G HN 0.763 nan 8.290 nan 0.000 0.549 140 K N 0.413 120.429 120.400 -0.640 0.000 2.448 140 K HA 0.373 4.693 4.320 -0.000 0.000 0.278 140 K C 0.374 176.742 176.600 -0.387 0.000 1.009 140 K CA 0.116 55.693 56.287 -1.184 0.000 0.995 140 K CB 0.027 32.114 32.500 -0.688 0.000 0.917 140 K HN 0.616 nan 8.250 nan 0.000 0.481 141 H N 1.318 120.039 119.070 -0.582 0.000 2.797 141 H HA 0.159 4.715 4.556 -0.000 0.000 0.362 141 H C -0.726 174.489 175.328 -0.187 0.000 1.183 141 H CA -1.201 54.673 56.048 -0.290 0.000 1.197 141 H CB 1.602 31.236 29.762 -0.214 0.000 1.835 141 H HN 0.639 nan 8.280 nan 0.000 0.567 142 D N -0.006 120.401 120.400 0.012 0.000 2.344 142 D HA 0.028 4.668 4.640 -0.000 0.000 0.244 142 D C 0.841 177.161 176.300 0.033 0.000 1.134 142 D CA 0.100 54.102 54.000 0.003 0.000 0.930 142 D CB 1.494 42.288 40.800 -0.011 0.000 1.175 142 D HN 0.464 nan 8.370 nan 0.000 0.437 143 T N 0.684 115.257 114.554 0.032 0.000 2.833 143 T HA -0.174 4.176 4.350 -0.000 0.000 0.269 143 T C 1.587 176.307 174.700 0.034 0.000 1.054 143 T CA 1.251 63.375 62.100 0.039 0.000 1.135 143 T CB 0.024 68.915 68.868 0.037 0.000 0.869 143 T HN 0.512 nan 8.240 nan 0.000 0.466 144 E N 0.475 120.691 120.200 0.027 0.000 2.152 144 E HA -0.035 4.315 4.350 -0.000 0.000 0.192 144 E C 2.409 179.030 176.600 0.035 0.000 0.983 144 E CA 0.957 57.371 56.400 0.024 0.000 0.818 144 E CB -0.389 29.320 29.700 0.014 0.000 0.758 144 E HN 0.479 nan 8.360 nan 0.000 0.467 145 G N 1.461 110.288 108.800 0.045 0.000 2.402 145 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.216 145 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.216 145 G C 1.568 176.562 174.900 0.156 0.000 1.162 145 G CA 0.419 45.572 45.100 0.089 0.000 0.777 145 G HN 0.226 nan 8.290 nan 0.000 0.539 146 I N 1.523 122.153 120.570 0.099 0.000 2.252 146 I HA -0.067 4.103 4.170 -0.000 0.000 0.245 146 I C 2.193 178.320 176.117 0.017 0.000 1.102 146 I CA 1.153 62.458 61.300 0.009 0.000 1.385 146 I CB -0.684 37.303 38.000 -0.020 0.000 1.064 146 I HN 0.081 nan 8.210 nan 0.000 0.414 147 D N 0.995 121.412 120.400 0.029 0.000 2.116 147 D HA -0.201 4.439 4.640 -0.000 0.000 0.193 147 D C 1.834 178.151 176.300 0.029 0.000 0.998 147 D CA 1.354 55.369 54.000 0.025 0.000 0.836 147 D CB -0.259 40.555 40.800 0.024 0.000 0.951 147 D HN 0.323 nan 8.370 nan 0.000 0.449 148 D N -0.013 120.411 120.400 0.040 0.000 2.106 148 D HA -0.153 4.487 4.640 -0.000 0.000 0.191 148 D C 2.210 178.539 176.300 0.049 0.000 0.997 148 D CA 0.543 54.569 54.000 0.042 0.000 0.834 148 D CB -0.436 40.393 40.800 0.049 0.000 0.956 148 D HN 0.132 nan 8.370 nan 0.000 0.448 149 L N 1.036 122.295 121.223 0.060 0.000 1.989 149 L HA -0.151 4.189 4.340 -0.000 0.000 0.211 149 L C 2.433 179.328 176.870 0.042 0.000 1.071 149 L CA 1.426 56.302 54.840 0.060 0.000 0.749 149 L CB -0.739 41.343 42.059 0.038 0.000 0.890 149 L HN 0.013 nan 8.230 nan 0.000 0.431 150 L N -0.761 120.475 121.223 0.021 0.000 2.043 150 L HA -0.272 4.068 4.340 -0.000 0.000 0.212 150 L C 2.543 179.426 176.870 0.022 0.000 1.075 150 L CA 1.776 56.627 54.840 0.018 0.000 0.752 150 L CB -0.618 41.445 42.059 0.007 0.000 0.891 150 L HN 0.389 nan 8.230 nan 0.000 0.432 151 E N -0.214 119.999 120.200 0.021 0.000 2.106 151 E HA -0.175 4.175 4.350 -0.000 0.000 0.192 151 E C 2.202 178.813 176.600 0.018 0.000 0.984 151 E CA 1.028 57.437 56.400 0.015 0.000 0.806 151 E CB -0.107 29.601 29.700 0.013 0.000 0.750 151 E HN 0.486 nan 8.360 nan 0.000 0.458 152 A N 0.289 123.129 122.820 0.033 0.000 2.119 152 A HA -0.055 4.264 4.320 -0.000 0.000 0.217 152 A C 1.775 179.395 177.584 0.059 0.000 1.153 152 A CA 0.840 52.901 52.037 0.040 0.000 0.692 152 A CB -0.097 18.935 19.000 0.054 0.000 0.799 152 A HN 0.156 nan 8.150 nan 0.000 0.458 153 M N -0.052 119.588 119.600 0.066 0.000 2.475 153 M HA 0.133 4.613 4.480 -0.000 0.000 0.283 153 M C 1.014 177.357 176.300 0.071 0.000 1.165 153 M CA -0.247 55.115 55.300 0.102 0.000 0.976 153 M CB 0.045 32.704 32.600 0.099 0.000 1.428 153 M HN 0.410 nan 8.290 nan 0.000 0.495 154 R N 0.000 120.511 120.500 0.018 0.000 2.786 154 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 154 R CA 0.000 56.093 56.100 -0.011 0.000 0.921 154 R CB 0.000 30.286 30.300 -0.024 0.000 0.687 154 R HN 0.000 nan 8.270 nan 0.000 0.535