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 3l80_1_A DATA FIRST_RESID 3 DATA SEQUENCE ALNKEXVNTL LGPIYTCHRE GNPCFVFLSG AGFFSTADNF ANIIDKLPDS DATA SEQUENCE IGILTIDAPN SGYSPVSNQA NVGLRDWVNA ILXIFEHFKF QSYLLCVHSI DATA SEQUENCE GGFAALQIXN QSSKACLGFI GLEPTTVXIY RAGFSSDLYP QLALRRQKLK DATA SEQUENCE TAADRLNYLK DLSRSHFSSQ QFKQLWRGYD YCQRQLNDVQ SLPDFKIRLA DATA SEQUENCE LGEEDFKTGI SEKIPSIVFS ESFREKEYLE SEYLNKHTQT KLILCGQHHY DATA SEQUENCE LHWSETNSIL EKVEQLLSNH EKL 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.566 177.584 -0.030 0.000 1.274 3 A CA 0.000 52.023 52.037 -0.023 0.000 0.836 3 A CB 0.000 18.992 19.000 -0.014 0.000 0.831 4 L N 1.578 122.786 121.223 -0.026 0.000 2.334 4 L HA 0.501 4.846 4.340 0.008 0.000 0.276 4 L C -0.469 176.397 176.870 -0.007 0.000 1.014 4 L CA -0.691 54.130 54.840 -0.031 0.000 0.815 4 L CB 1.580 43.619 42.059 -0.033 0.000 1.268 4 L HN 0.652 nan 8.230 nan 0.000 0.428 5 N N 2.615 121.323 118.700 0.015 0.000 2.444 5 N HA 0.232 4.977 4.740 0.008 0.000 0.271 5 N C -0.530 174.989 175.510 0.016 0.000 1.069 5 N CA -0.391 52.685 53.050 0.044 0.000 0.965 5 N CB 1.209 39.763 38.487 0.112 0.000 1.092 5 N HN 0.398 nan 8.380 nan 0.000 0.476 6 K N 1.388 121.777 120.400 -0.017 0.000 2.205 6 K HA 0.281 4.605 4.320 0.008 0.000 0.279 6 K C 0.188 176.756 176.600 -0.054 0.000 1.027 6 K CA -0.258 55.963 56.287 -0.110 0.000 0.932 6 K CB 1.484 33.960 32.500 -0.040 0.000 1.032 6 K HN 0.596 nan 8.250 nan 0.000 0.466 10 N N 2.814 121.455 118.700 -0.097 0.000 2.520 10 N HA 0.665 5.410 4.740 0.008 0.000 0.273 10 N C 0.057 175.562 175.510 -0.009 0.000 1.155 10 N CA 0.192 53.228 53.050 -0.023 0.000 0.967 10 N CB 1.859 40.338 38.487 -0.013 0.000 1.092 10 N HN 1.034 nan 8.380 nan 0.000 0.457 11 T N -2.296 112.277 114.554 0.031 0.000 2.812 11 T HA 0.355 4.710 4.350 0.008 0.000 0.294 11 T C 1.204 175.934 174.700 0.051 0.000 1.159 11 T CA -0.805 61.322 62.100 0.044 0.000 1.008 11 T CB 0.430 69.347 68.868 0.081 0.000 1.289 11 T HN 0.221 nan 8.240 nan 0.000 0.514 12 L N 0.192 121.445 121.223 0.049 0.000 2.261 12 L HA 0.087 4.432 4.340 0.008 0.000 0.216 12 L C 1.852 178.758 176.870 0.060 0.000 1.114 12 L CA 1.060 55.928 54.840 0.046 0.000 0.777 12 L CB -0.471 41.611 42.059 0.038 0.000 0.910 12 L HN 0.578 nan 8.230 nan 0.000 0.440 13 L N -0.599 120.677 121.223 0.089 0.000 2.629 13 L HA 0.275 4.620 4.340 0.008 0.000 0.230 13 L C 0.981 177.902 176.870 0.085 0.000 1.151 13 L CA 0.006 54.904 54.840 0.096 0.000 0.924 13 L CB -0.486 41.664 42.059 0.152 0.000 1.137 13 L HN 0.362 nan 8.230 nan 0.000 0.457 14 G N 0.350 109.195 108.800 0.075 0.000 2.685 14 G HA2 -0.164 3.801 3.960 0.008 0.000 0.387 14 G HA3 -0.164 3.801 3.960 0.008 0.000 0.387 14 G C -2.943 172.008 174.900 0.087 0.000 1.324 14 G CA -1.211 43.931 45.100 0.070 0.000 0.878 14 G HN -0.037 nan 8.290 nan 0.000 0.527 15 P HA 0.495 nan 4.420 nan 0.000 0.268 15 P C -0.083 177.305 177.300 0.146 0.000 1.205 15 P CA -0.145 63.014 63.100 0.098 0.000 0.771 15 P CB 0.551 32.309 31.700 0.097 0.000 0.858 16 I N 2.904 123.573 120.570 0.166 0.000 2.465 16 I HA 0.216 4.390 4.170 0.008 0.000 0.291 16 I C -0.390 175.886 176.117 0.264 0.000 1.014 16 I CA -0.993 60.454 61.300 0.245 0.000 1.093 16 I CB 1.346 39.522 38.000 0.293 0.000 1.267 16 I HN 0.381 nan 8.210 nan 0.000 0.431 17 Y N 6.238 126.652 120.300 0.190 0.000 2.402 17 Y HA 0.362 4.916 4.550 0.006 0.000 0.333 17 Y C 0.473 176.500 175.900 0.211 0.000 1.076 17 Y CA 0.065 58.277 58.100 0.187 0.000 1.299 17 Y CB 0.660 39.248 38.460 0.214 0.000 1.197 17 Y HN 0.688 nan 8.280 nan 0.000 0.517 18 T N 3.103 117.476 114.554 -0.301 0.000 2.906 18 T HA 0.705 5.060 4.350 0.008 0.000 0.295 18 T C -1.194 173.287 174.700 -0.365 0.000 1.075 18 T CA -0.865 61.134 62.100 -0.168 0.000 1.005 18 T CB 0.831 69.749 68.868 0.083 0.000 1.136 18 T HN 0.647 nan 8.240 nan 0.000 0.498 19 C N 2.497 121.703 119.300 -0.156 0.000 2.498 19 C HA 0.809 5.274 4.460 0.008 0.000 0.316 19 C C -0.546 174.427 174.990 -0.028 0.000 1.209 19 C CA -0.601 58.357 59.018 -0.099 0.000 1.518 19 C CB 0.580 28.291 27.740 -0.048 0.000 2.147 19 C HN 1.095 nan 8.230 nan 0.000 0.483 20 H N 2.304 121.277 119.070 -0.162 0.000 2.894 20 H HA 0.622 5.183 4.556 0.009 0.000 0.367 20 H C -1.358 173.879 175.328 -0.151 0.000 1.144 20 H CA -0.485 55.403 56.048 -0.268 0.000 1.180 20 H CB 1.755 31.200 29.762 -0.527 0.000 1.758 20 H HN 0.818 nan 8.280 nan 0.000 0.541 21 R N 3.163 123.172 120.500 -0.819 0.000 2.621 21 R HA 0.179 4.524 4.340 0.008 0.000 0.284 21 R C -0.904 174.966 176.300 -0.716 0.000 0.998 21 R CA -0.696 55.077 56.100 -0.545 0.000 0.895 21 R CB 1.681 31.821 30.300 -0.267 0.000 1.195 21 R HN 0.590 nan 8.270 nan 0.000 0.450 22 E N 1.162 121.136 120.200 -0.377 0.000 2.404 22 E HA 0.376 4.731 4.350 0.008 0.000 0.261 22 E C -0.131 176.406 176.600 -0.105 0.000 1.074 22 E CA 0.791 57.097 56.400 -0.158 0.000 0.917 22 E CB 1.436 31.140 29.700 0.007 0.000 0.965 22 E HN 0.867 nan 8.360 nan 0.000 0.433 23 G N 1.765 110.551 108.800 -0.023 0.000 2.301 23 G HA2 0.046 4.011 3.960 0.008 0.000 0.290 23 G HA3 0.046 4.011 3.960 0.008 0.000 0.290 23 G C -1.262 173.655 174.900 0.029 0.000 1.669 23 G CA -0.977 44.118 45.100 -0.008 0.000 0.945 23 G HN 0.394 nan 8.290 nan 0.000 0.710 24 N N 1.373 120.098 118.700 0.042 0.000 2.354 24 N HA 0.806 5.551 4.740 0.008 0.000 0.287 24 N C -1.865 173.660 175.510 0.025 0.000 1.016 24 N CA -1.235 51.850 53.050 0.058 0.000 0.871 24 N CB 2.519 41.051 38.487 0.075 0.000 1.299 24 N HN 0.498 nan 8.380 nan 0.000 0.482 25 P HA 0.247 nan 4.420 nan 0.000 0.277 25 P C -0.651 176.610 177.300 -0.065 0.000 1.271 25 P CA -0.514 62.579 63.100 -0.013 0.000 0.795 25 P CB 0.803 32.449 31.700 -0.089 0.000 1.101 26 C N 1.251 120.421 119.300 -0.217 0.000 2.303 26 C HA 0.512 4.977 4.460 0.008 0.000 0.326 26 C C -0.146 174.590 174.990 -0.424 0.000 1.285 26 C CA -0.756 58.004 59.018 -0.429 0.000 1.675 26 C CB -1.635 25.430 27.740 -1.124 0.000 2.289 26 C HN 0.413 nan 8.230 nan 0.000 0.512 27 F N 5.356 125.073 119.950 -0.387 0.000 2.438 27 F HA 0.347 4.879 4.527 0.007 0.000 0.360 27 F C 0.523 175.938 175.800 -0.642 0.000 1.118 27 F CA 0.253 57.950 58.000 -0.505 0.000 1.164 27 F CB 0.924 39.650 39.000 -0.455 0.000 1.131 27 F HN 0.345 nan 8.300 nan 0.000 0.527 28 V N 6.051 125.626 119.914 -0.565 0.000 2.383 28 V HA 0.262 4.387 4.120 0.008 0.000 0.275 28 V C -0.304 175.508 176.094 -0.471 0.000 1.036 28 V CA -0.718 61.355 62.300 -0.378 0.000 0.889 28 V CB 0.756 32.471 31.823 -0.180 0.000 0.985 28 V HN 0.387 nan 8.190 nan 0.000 0.459 29 F N 5.280 125.156 119.950 -0.123 0.000 2.458 29 F HA 0.680 5.211 4.527 0.007 0.000 0.336 29 F C -0.009 175.747 175.800 -0.073 0.000 1.114 29 F CA -0.606 57.214 58.000 -0.300 0.000 0.987 29 F CB 1.455 40.131 39.000 -0.540 0.000 1.130 29 F HN 0.180 nan 8.300 nan 0.000 0.458 30 L N 2.462 123.763 121.223 0.129 0.000 2.365 30 L HA 0.518 4.863 4.340 0.008 0.000 0.273 30 L C -0.189 176.963 176.870 0.469 0.000 1.000 30 L CA -0.596 54.434 54.840 0.317 0.000 0.819 30 L CB 2.156 44.386 42.059 0.285 0.000 1.284 30 L HN 0.574 nan 8.230 nan 0.000 0.418 31 S N 0.429 116.448 115.700 0.531 0.000 2.681 31 S HA 0.557 5.032 4.470 0.008 0.000 0.270 31 S C 0.479 175.291 174.600 0.353 0.000 1.209 31 S CA -0.252 58.255 58.200 0.512 0.000 0.988 31 S CB 1.631 65.109 63.200 0.463 0.000 1.006 31 S HN 0.763 nan 8.310 nan 0.000 0.558 32 G N 0.048 109.029 108.800 0.302 0.000 2.489 32 G HA2 0.533 4.498 3.960 0.008 0.000 0.271 32 G HA3 0.533 4.498 3.960 0.008 0.000 0.271 32 G C -0.165 174.860 174.900 0.208 0.000 1.427 32 G CA -0.226 44.985 45.100 0.186 0.000 1.057 32 G HN 0.902 nan 8.290 nan 0.000 0.532 33 A N -2.018 120.893 122.820 0.153 0.000 2.322 33 A HA 0.769 5.094 4.320 0.008 0.000 0.269 33 A C 0.763 178.426 177.584 0.131 0.000 1.094 33 A CA 0.774 52.890 52.037 0.132 0.000 0.807 33 A CB 0.194 19.249 19.000 0.091 0.000 1.047 33 A HN 2.471 nan 8.150 nan 0.000 0.487 34 G N -1.171 107.680 108.800 0.084 0.000 2.347 34 G HA2 0.249 4.214 3.960 0.008 0.000 0.341 34 G HA3 0.249 4.214 3.960 0.008 0.000 0.341 34 G C -0.459 174.511 174.900 0.117 0.000 1.287 34 G CA -0.323 44.739 45.100 -0.064 0.000 0.984 34 G HN 0.597 nan 8.290 nan 0.000 0.526 35 F N -0.175 119.594 119.950 -0.302 0.000 2.720 35 F HA 0.455 4.987 4.527 0.009 0.000 0.301 35 F C 1.320 176.946 175.800 -0.290 0.000 1.103 35 F CA -1.153 56.608 58.000 -0.399 0.000 1.291 35 F CB -0.343 38.154 39.000 -0.839 0.000 1.086 35 F HN 0.235 nan 8.300 nan 0.000 0.592 36 F N 0.797 120.874 119.950 0.213 0.000 2.563 36 F HA 0.144 4.675 4.527 0.007 0.000 0.363 36 F C 1.318 177.162 175.800 0.073 0.000 1.123 36 F CA -0.283 57.764 58.000 0.079 0.000 1.307 36 F CB -0.029 39.018 39.000 0.080 0.000 1.115 36 F HN -0.293 nan 8.300 nan 0.000 0.592 37 S N 1.092 116.905 115.700 0.188 0.000 2.576 37 S HA 0.102 4.576 4.470 0.008 0.000 0.276 37 S C 1.236 176.017 174.600 0.302 0.000 1.339 37 S CA -0.424 57.895 58.200 0.197 0.000 1.039 37 S CB 0.803 64.104 63.200 0.170 0.000 0.902 37 S HN 0.739 nan 8.310 nan 0.000 0.516 38 T N 4.195 118.975 114.554 0.377 0.000 2.857 38 T HA -0.010 4.345 4.350 0.008 0.000 0.266 38 T C 2.040 176.969 174.700 0.382 0.000 1.048 38 T CA 1.249 63.613 62.100 0.440 0.000 1.139 38 T CB -0.472 68.682 68.868 0.478 0.000 0.874 38 T HN 0.728 nan 8.240 nan 0.000 0.455 39 A N 1.958 124.944 122.820 0.276 0.000 1.933 39 A HA -0.139 4.186 4.320 0.008 0.000 0.218 39 A C 2.048 179.688 177.584 0.093 0.000 1.175 39 A CA 1.615 53.736 52.037 0.140 0.000 0.628 39 A CB -0.504 18.572 19.000 0.126 0.000 0.814 39 A HN 0.344 nan 8.150 nan 0.000 0.444 40 D N -0.192 120.261 120.400 0.088 0.000 2.097 40 D HA -0.141 4.504 4.640 0.008 0.000 0.197 40 D C 1.819 178.040 176.300 -0.131 0.000 0.984 40 D CA 1.326 55.280 54.000 -0.077 0.000 0.826 40 D CB -0.531 40.196 40.800 -0.121 0.000 0.973 40 D HN 0.404 nan 8.370 nan 0.000 0.460 41 N N 0.127 118.841 118.700 0.024 0.000 2.094 41 N HA -0.172 4.572 4.740 0.008 0.000 0.191 41 N C 0.755 176.369 175.510 0.174 0.000 1.023 41 N CA 0.927 54.048 53.050 0.117 0.000 0.857 41 N CB -0.277 38.319 38.487 0.183 0.000 1.013 41 N HN 0.088 nan 8.380 nan 0.000 0.426 42 F N -0.110 119.969 119.950 0.216 0.000 2.668 42 F HA 0.474 5.006 4.527 0.008 0.000 0.297 42 F C 1.692 177.472 175.800 -0.032 0.000 1.124 42 F CA -0.163 57.895 58.000 0.097 0.000 1.353 42 F CB -0.212 38.641 39.000 -0.245 0.000 0.992 42 F HN 0.014 nan 8.300 nan 0.000 0.524 43 A N 0.556 123.489 122.820 0.187 0.000 1.892 43 A HA -0.261 4.064 4.320 0.008 0.000 0.218 43 A C 2.201 179.843 177.584 0.096 0.000 1.188 43 A CA 2.127 54.237 52.037 0.122 0.000 0.631 43 A CB -0.532 18.561 19.000 0.155 0.000 0.822 43 A HN 0.338 nan 8.150 nan 0.000 0.447 44 N N -0.348 118.420 118.700 0.114 0.000 2.453 44 N HA -0.031 4.714 4.740 0.008 0.000 0.183 44 N C 1.427 176.928 175.510 -0.016 0.000 1.041 44 N CA 1.212 54.250 53.050 -0.020 0.000 0.900 44 N CB -0.293 38.084 38.487 -0.183 0.000 0.961 44 N HN 0.646 nan 8.380 nan 0.000 0.443 45 I N -0.278 120.313 120.570 0.035 0.000 2.810 45 I HA 0.013 4.188 4.170 0.008 0.000 0.262 45 I C 1.821 177.910 176.117 -0.047 0.000 1.131 45 I CA 0.229 61.542 61.300 0.021 0.000 1.453 45 I CB 0.087 38.184 38.000 0.162 0.000 1.161 45 I HN -0.062 nan 8.210 nan 0.000 0.444 46 I N 1.345 121.848 120.570 -0.111 0.000 2.163 46 I HA -0.326 3.849 4.170 0.008 0.000 0.243 46 I C 1.882 177.945 176.117 -0.089 0.000 1.085 46 I CA 1.531 62.739 61.300 -0.152 0.000 1.347 46 I CB -0.409 37.448 38.000 -0.238 0.000 1.044 46 I HN 0.235 nan 8.210 nan 0.000 0.408 47 D N 0.828 121.191 120.400 -0.062 0.000 2.263 47 D HA -0.140 4.505 4.640 0.008 0.000 0.208 47 D C 1.912 178.179 176.300 -0.055 0.000 0.971 47 D CA 1.123 55.094 54.000 -0.048 0.000 0.867 47 D CB -0.104 40.681 40.800 -0.026 0.000 0.929 47 D HN 0.372 nan 8.370 nan 0.000 0.492 48 K N -0.328 120.032 120.400 -0.066 0.000 2.393 48 K HA 0.167 4.492 4.320 0.008 0.000 0.193 48 K C 0.608 177.150 176.600 -0.096 0.000 1.026 48 K CA -0.086 56.158 56.287 -0.072 0.000 1.064 48 K CB 0.707 33.165 32.500 -0.071 0.000 0.833 48 K HN 0.080 nan 8.250 nan 0.000 0.521 49 L N 2.443 123.593 121.223 -0.122 0.000 2.395 49 L HA 0.212 4.557 4.340 0.008 0.000 0.269 49 L C -2.156 174.652 176.870 -0.104 0.000 1.133 49 L CA -2.265 52.479 54.840 -0.160 0.000 0.812 49 L CB 0.211 42.127 42.059 -0.238 0.000 1.125 49 L HN -0.172 nan 8.230 nan 0.000 0.452 50 P HA 0.017 nan 4.420 nan 0.000 0.267 50 P C -0.074 177.195 177.300 -0.051 0.000 1.205 50 P CA -0.188 62.878 63.100 -0.057 0.000 0.765 50 P CB 0.451 32.125 31.700 -0.042 0.000 0.828 51 D N 1.207 121.582 120.400 -0.042 0.000 2.271 51 D HA -0.139 4.505 4.640 0.008 0.000 0.207 51 D C 1.346 177.624 176.300 -0.037 0.000 0.983 51 D CA 1.561 55.537 54.000 -0.041 0.000 0.878 51 D CB -0.122 40.658 40.800 -0.032 0.000 0.920 51 D HN 0.427 nan 8.370 nan 0.000 0.479 52 S N -0.060 115.623 115.700 -0.028 0.000 2.489 52 S HA -0.011 4.464 4.470 0.008 0.000 0.228 52 S C 1.112 175.702 174.600 -0.017 0.000 0.995 52 S CA -0.044 58.145 58.200 -0.019 0.000 0.934 52 S CB 0.346 63.540 63.200 -0.010 0.000 0.771 52 S HN 0.065 nan 8.310 nan 0.000 0.522 53 I N 2.902 123.459 120.570 -0.022 0.000 2.428 53 I HA 0.382 4.557 4.170 0.008 0.000 0.289 53 I C 1.197 177.295 176.117 -0.032 0.000 1.019 53 I CA -0.352 60.946 61.300 -0.003 0.000 1.351 53 I CB 0.400 38.406 38.000 0.010 0.000 1.412 53 I HN 0.200 nan 8.210 nan 0.000 0.513 54 G N 6.553 115.327 108.800 -0.044 0.000 2.569 54 G HA2 0.479 4.444 3.960 0.008 0.000 0.249 54 G HA3 0.479 4.444 3.960 0.008 0.000 0.249 54 G C -0.358 174.468 174.900 -0.122 0.000 1.216 54 G CA -0.356 44.662 45.100 -0.136 0.000 0.845 54 G HN 0.427 nan 8.290 nan 0.000 0.568 55 I N 1.109 121.556 120.570 -0.206 0.000 2.499 55 I HA 0.334 4.509 4.170 0.008 0.000 0.288 55 I C -1.081 174.936 176.117 -0.167 0.000 1.048 55 I CA -0.721 60.537 61.300 -0.070 0.000 1.062 55 I CB 1.642 39.636 38.000 -0.009 0.000 1.238 55 I HN 0.311 nan 8.210 nan 0.000 0.426 56 L N 7.071 128.245 121.223 -0.082 0.000 2.406 56 L HA 0.549 4.894 4.340 0.008 0.000 0.270 56 L C -0.042 176.899 176.870 0.118 0.000 0.982 56 L CA 0.035 54.831 54.840 -0.074 0.000 0.843 56 L CB 1.600 43.520 42.059 -0.233 0.000 1.225 56 L HN 0.755 nan 8.230 nan 0.000 0.412 57 T N 2.812 117.455 114.554 0.147 0.000 2.902 57 T HA 0.811 5.166 4.350 0.008 0.000 0.283 57 T C -0.151 174.682 174.700 0.222 0.000 1.009 57 T CA -0.542 61.697 62.100 0.232 0.000 1.051 57 T CB 1.293 70.282 68.868 0.201 0.000 0.999 57 T HN 0.463 nan 8.240 nan 0.000 0.474 58 I N 1.950 122.701 120.570 0.302 0.000 2.512 58 I HA 0.310 4.484 4.170 0.008 0.000 0.287 58 I C -1.147 175.237 176.117 0.445 0.000 1.069 58 I CA -0.996 60.513 61.300 0.348 0.000 1.056 58 I CB 2.129 40.325 38.000 0.327 0.000 1.229 58 I HN 0.595 nan 8.210 nan 0.000 0.429 59 D N 5.644 126.326 120.400 0.470 0.000 2.280 59 D HA 0.466 5.111 4.640 0.008 0.000 0.243 59 D C 0.215 176.738 176.300 0.372 0.000 1.129 59 D CA 0.043 54.299 54.000 0.427 0.000 0.848 59 D CB 1.753 42.810 40.800 0.429 0.000 1.107 59 D HN 0.574 nan 8.370 nan 0.000 0.471 60 A N 3.926 126.891 122.820 0.242 0.000 2.406 60 A HA 0.413 4.738 4.320 0.008 0.000 0.243 60 A C -2.127 175.354 177.584 -0.171 0.000 1.082 60 A CA -0.953 50.969 52.037 -0.192 0.000 0.786 60 A CB -0.213 18.601 19.000 -0.311 0.000 1.029 60 A HN 0.354 nan 8.150 nan 0.000 0.495 61 P HA 0.045 nan 4.420 nan 0.000 0.267 61 P C -0.083 177.155 177.300 -0.103 0.000 1.201 61 P CA 0.634 63.644 63.100 -0.151 0.000 0.775 61 P CB 0.009 31.592 31.700 -0.194 0.000 0.854 62 N N -1.796 116.873 118.700 -0.051 0.000 2.741 62 N HA -0.160 4.585 4.740 0.008 0.000 0.250 62 N C -0.616 174.834 175.510 -0.101 0.000 1.115 62 N CA 0.785 53.798 53.050 -0.062 0.000 0.724 62 N CB -1.281 37.212 38.487 0.010 0.000 1.090 62 N HN 0.611 nan 8.380 nan 0.000 0.558 63 S N -2.262 113.400 115.700 -0.064 0.000 2.556 63 S HA 0.788 5.263 4.470 0.008 0.000 0.271 63 S C 0.816 175.393 174.600 -0.039 0.000 1.135 63 S CA -0.037 58.148 58.200 -0.025 0.000 0.858 63 S CB 2.164 65.421 63.200 0.096 0.000 1.114 63 S HN 0.747 nan 8.310 nan 0.000 0.468 64 G N 1.766 110.509 108.800 -0.095 0.000 2.672 64 G HA2 -0.334 3.631 3.960 0.008 0.000 0.324 64 G HA3 -0.334 3.631 3.960 0.008 0.000 0.324 64 G C 0.154 174.800 174.900 -0.425 0.000 1.286 64 G CA 1.198 46.143 45.100 -0.257 0.000 1.004 64 G HN 1.212 nan 8.290 nan 0.000 0.548 65 Y N 1.792 121.943 120.300 -0.248 0.000 2.507 65 Y HA 0.547 5.103 4.550 0.010 0.000 0.254 65 Y C 1.907 177.737 175.900 -0.116 0.000 1.171 65 Y CA 0.348 58.210 58.100 -0.396 0.000 1.238 65 Y CB 0.403 38.132 38.460 -1.217 0.000 1.148 65 Y HN 0.337 nan 8.280 nan 0.000 0.525 66 S N 1.796 117.576 115.700 0.133 0.000 2.593 66 S HA 0.190 4.665 4.470 0.008 0.000 0.269 66 S C -2.244 172.431 174.600 0.125 0.000 1.334 66 S CA -0.982 57.334 58.200 0.193 0.000 1.015 66 S CB 0.492 63.806 63.200 0.190 0.000 0.912 66 S HN -0.019 nan 8.310 nan 0.000 0.541 67 P HA 0.126 nan 4.420 nan 0.000 0.269 67 P C -0.746 176.569 177.300 0.025 0.000 1.215 67 P CA -0.512 62.632 63.100 0.073 0.000 0.780 67 P CB 0.254 32.000 31.700 0.077 0.000 0.898 68 V N -0.336 119.573 119.914 -0.008 0.000 2.607 68 V HA 0.788 4.913 4.120 0.008 0.000 0.289 68 V C -0.078 176.050 176.094 0.055 0.000 1.053 68 V CA -0.337 61.964 62.300 0.002 0.000 0.996 68 V CB 0.768 32.548 31.823 -0.072 0.000 0.995 68 V HN 0.771 nan 8.190 nan 0.000 0.476 69 S N 2.119 117.897 115.700 0.129 0.000 2.578 69 S HA 0.396 4.871 4.470 0.008 0.000 0.272 69 S C -0.982 173.716 174.600 0.162 0.000 1.145 69 S CA -0.856 57.423 58.200 0.131 0.000 0.835 69 S CB 1.368 64.602 63.200 0.056 0.000 1.104 69 S HN 1.017 nan 8.310 nan 0.000 0.458 70 N N 1.225 119.998 118.700 0.123 0.000 2.475 70 N HA 0.224 4.969 4.740 0.008 0.000 0.267 70 N C 0.397 175.831 175.510 -0.128 0.000 1.169 70 N CA 0.062 53.090 53.050 -0.036 0.000 0.947 70 N CB 0.580 39.090 38.487 0.037 0.000 1.061 70 N HN 0.591 nan 8.380 nan 0.000 0.466 71 Q N 2.375 122.018 119.800 -0.262 0.000 2.282 71 Q HA 0.187 4.532 4.340 0.008 0.000 0.206 71 Q C 1.276 177.185 176.000 -0.152 0.000 0.878 71 Q CA -0.039 55.650 55.803 -0.190 0.000 0.944 71 Q CB 0.217 28.820 28.738 -0.224 0.000 1.100 71 Q HN 0.725 nan 8.270 nan 0.000 0.509 72 A N 1.752 124.479 122.820 -0.156 0.000 1.958 72 A HA -0.193 4.132 4.320 0.008 0.000 0.221 72 A C 1.523 179.068 177.584 -0.064 0.000 1.178 72 A CA 1.534 53.509 52.037 -0.104 0.000 0.642 72 A CB -0.129 18.822 19.000 -0.082 0.000 0.816 72 A HN 0.252 nan 8.150 nan 0.000 0.453 73 N N -0.620 118.049 118.700 -0.051 0.000 2.238 73 N HA 0.196 4.941 4.740 0.008 0.000 0.222 73 N C -0.637 174.859 175.510 -0.024 0.000 1.133 73 N CA 0.128 53.160 53.050 -0.031 0.000 0.854 73 N CB 0.838 39.314 38.487 -0.018 0.000 1.041 73 N HN 0.216 nan 8.380 nan 0.000 0.510 74 V N 0.245 120.138 119.914 -0.034 0.000 2.481 74 V HA 0.684 4.808 4.120 0.008 0.000 0.286 74 V C 0.881 176.967 176.094 -0.014 0.000 1.042 74 V CA -0.820 61.471 62.300 -0.014 0.000 0.928 74 V CB 1.429 33.236 31.823 -0.026 0.000 0.986 74 V HN 0.118 nan 8.190 nan 0.000 0.462 75 G N 1.775 110.581 108.800 0.009 0.000 2.568 75 G HA2 0.504 4.469 3.960 0.008 0.000 0.313 75 G HA3 0.504 4.469 3.960 0.008 0.000 0.313 75 G C 0.301 175.228 174.900 0.045 0.000 1.227 75 G CA -0.712 44.386 45.100 -0.003 0.000 0.979 75 G HN 0.619 nan 8.290 nan 0.000 0.486 76 L N 0.418 121.653 121.223 0.022 0.000 2.079 76 L HA -0.052 4.293 4.340 0.008 0.000 0.210 76 L C 2.758 179.679 176.870 0.084 0.000 1.081 76 L CA 2.036 56.928 54.840 0.088 0.000 0.752 76 L CB -0.377 41.688 42.059 0.010 0.000 0.896 76 L HN 0.717 nan 8.230 nan 0.000 0.433 77 R N -0.618 119.895 120.500 0.022 0.000 2.091 77 R HA -0.177 4.168 4.340 0.008 0.000 0.238 77 R C 1.819 178.136 176.300 0.028 0.000 1.136 77 R CA 1.891 57.993 56.100 0.004 0.000 0.959 77 R CB -0.397 29.893 30.300 -0.017 0.000 0.856 77 R HN 0.482 nan 8.270 nan 0.000 0.437 78 D N -0.224 120.215 120.400 0.065 0.000 2.097 78 D HA -0.244 4.401 4.640 0.008 0.000 0.197 78 D C 1.633 178.036 176.300 0.171 0.000 0.984 78 D CA 1.171 55.226 54.000 0.091 0.000 0.826 78 D CB -0.530 40.322 40.800 0.088 0.000 0.973 78 D HN 0.479 nan 8.370 nan 0.000 0.460 79 W N 1.739 123.033 121.300 -0.010 0.000 2.388 79 W HA -0.163 4.500 4.660 0.006 0.000 0.294 79 W C 1.727 178.244 176.519 -0.003 0.000 1.212 79 W CA 0.550 57.900 57.345 0.007 0.000 1.271 79 W CB 0.134 29.607 29.460 0.022 0.000 1.126 79 W HN -0.224 nan 8.180 nan 0.000 0.535 80 V N 1.867 121.696 119.914 -0.142 0.000 2.358 80 V HA -0.355 3.770 4.120 0.008 0.000 0.246 80 V C 2.110 178.047 176.094 -0.261 0.000 1.047 80 V CA 2.176 64.299 62.300 -0.295 0.000 1.035 80 V CB -1.057 30.671 31.823 -0.159 0.000 0.658 80 V HN 0.176 nan 8.190 nan 0.000 0.452 81 N N 0.618 119.240 118.700 -0.131 0.000 2.166 81 N HA -0.110 4.635 4.740 0.008 0.000 0.186 81 N C 1.849 177.299 175.510 -0.100 0.000 1.019 81 N CA 1.601 54.591 53.050 -0.100 0.000 0.856 81 N CB -0.478 37.984 38.487 -0.040 0.000 0.993 81 N HN 0.501 nan 8.380 nan 0.000 0.426 82 A N 1.028 123.804 122.820 -0.074 0.000 1.898 82 A HA -0.030 4.295 4.320 0.008 0.000 0.216 82 A C 2.299 179.786 177.584 -0.162 0.000 1.181 82 A CA 0.809 52.823 52.037 -0.039 0.000 0.620 82 A CB -0.567 18.518 19.000 0.141 0.000 0.819 82 A HN 0.207 nan 8.150 nan 0.000 0.442 83 I N -0.150 120.178 120.570 -0.404 0.000 2.252 83 I HA -0.144 4.031 4.170 0.008 0.000 0.245 83 I C 1.147 177.057 176.117 -0.345 0.000 1.102 83 I CA 0.301 61.335 61.300 -0.445 0.000 1.385 83 I CB -0.406 37.169 38.000 -0.708 0.000 1.064 83 I HN 0.241 nan 8.210 nan 0.000 0.414 87 F N 2.827 122.831 119.950 0.089 0.000 2.134 87 F HA -0.130 4.401 4.527 0.007 0.000 0.299 87 F C 2.907 178.640 175.800 -0.112 0.000 1.097 87 F CA 2.333 60.364 58.000 0.052 0.000 1.264 87 F CB -0.777 38.180 39.000 -0.072 0.000 1.001 87 F HN 0.210 nan 8.300 nan 0.000 0.479 88 E N -1.109 119.150 120.200 0.100 0.000 2.274 88 E HA -0.229 4.126 4.350 0.008 0.000 0.194 88 E C 1.771 178.323 176.600 -0.079 0.000 0.996 88 E CA 1.362 57.743 56.400 -0.031 0.000 0.840 88 E CB -1.562 28.128 29.700 -0.017 0.000 0.772 88 E HN 0.661 nan 8.360 nan 0.000 0.491 89 H N -1.678 117.289 119.070 -0.173 0.000 2.491 89 H HA 0.212 4.770 4.556 0.004 0.000 0.290 89 H C -0.082 174.888 175.328 -0.596 0.000 1.050 89 H CA 0.803 56.616 56.048 -0.392 0.000 1.309 89 H CB -0.139 29.323 29.762 -0.499 0.000 1.392 89 H HN 0.376 nan 8.280 nan 0.000 0.554 90 F N -0.822 119.049 119.950 -0.131 0.000 2.572 90 F HA 0.349 4.883 4.527 0.011 0.000 0.342 90 F C 1.425 177.086 175.800 -0.232 0.000 1.064 90 F CA -0.928 56.960 58.000 -0.187 0.000 1.008 90 F CB 1.392 40.344 39.000 -0.079 0.000 1.303 90 F HN -0.267 nan 8.300 nan 0.000 0.492 91 K N 0.657 121.154 120.400 0.163 0.000 2.186 91 K HA 0.041 4.366 4.320 0.008 0.000 0.202 91 K C 0.187 176.787 176.600 0.000 0.000 1.052 91 K CA 0.292 56.609 56.287 0.050 0.000 0.965 91 K CB -0.195 32.379 32.500 0.122 0.000 0.746 91 K HN 0.480 nan 8.250 nan 0.000 0.457 92 F N 1.210 121.208 119.950 0.080 0.000 2.629 92 F HA -0.084 4.447 4.527 0.007 0.000 0.369 92 F C 1.107 176.915 175.800 0.014 0.000 1.125 92 F CA -0.207 57.808 58.000 0.025 0.000 1.330 92 F CB 0.514 39.504 39.000 -0.018 0.000 1.071 92 F HN -0.178 nan 8.300 nan 0.000 0.595 93 Q N 1.862 121.742 119.800 0.132 0.000 2.390 93 Q HA 0.094 4.439 4.340 0.008 0.000 0.216 93 Q C 0.443 176.560 176.000 0.196 0.000 0.916 93 Q CA 1.059 56.900 55.803 0.064 0.000 0.911 93 Q CB 0.244 29.011 28.738 0.048 0.000 1.035 93 Q HN 0.852 nan 8.270 nan 0.000 0.541 94 S N -0.185 115.672 115.700 0.263 0.000 2.600 94 S HA 0.734 5.209 4.470 0.008 0.000 0.300 94 S C -0.725 174.054 174.600 0.297 0.000 1.087 94 S CA -0.746 57.596 58.200 0.238 0.000 0.965 94 S CB 1.724 64.946 63.200 0.036 0.000 1.089 94 S HN 0.213 nan 8.310 nan 0.000 0.496 95 Y N -1.151 119.126 120.300 -0.039 0.000 2.638 95 Y HA 0.819 5.375 4.550 0.009 0.000 0.335 95 Y C -2.276 173.428 175.900 -0.327 0.000 1.155 95 Y CA -1.657 56.298 58.100 -0.242 0.000 1.046 95 Y CB 0.446 38.751 38.460 -0.259 0.000 1.303 95 Y HN 0.598 nan 8.280 nan 0.000 0.460 96 L N 2.652 123.553 121.223 -0.536 0.000 2.346 96 L HA 0.569 4.914 4.340 0.008 0.000 0.274 96 L C -0.781 175.800 176.870 -0.482 0.000 1.007 96 L CA -0.654 53.777 54.840 -0.683 0.000 0.818 96 L CB 1.992 43.348 42.059 -1.171 0.000 1.284 96 L HN 0.698 nan 8.230 nan 0.000 0.424 97 L N 2.377 123.470 121.223 -0.216 0.000 2.275 97 L HA 0.434 4.779 4.340 0.008 0.000 0.288 97 L C -0.640 176.026 176.870 -0.340 0.000 1.046 97 L CA -0.263 54.514 54.840 -0.104 0.000 0.805 97 L CB 1.343 43.548 42.059 0.243 0.000 1.193 97 L HN 0.639 nan 8.230 nan 0.000 0.426 98 C N 6.010 125.038 119.300 -0.452 0.000 2.301 98 C HA 0.749 5.214 4.460 0.008 0.000 0.323 98 C C -0.132 174.658 174.990 -0.333 0.000 1.265 98 C CA -0.483 58.265 59.018 -0.450 0.000 1.503 98 C CB 0.299 27.746 27.740 -0.489 0.000 2.195 98 C HN 0.623 nan 8.230 nan 0.000 0.477 99 V N 4.710 124.495 119.914 -0.215 0.000 3.040 99 V HA 0.649 4.774 4.120 0.008 0.000 0.312 99 V C -0.898 175.283 176.094 0.146 0.000 1.115 99 V CA -0.444 61.879 62.300 0.039 0.000 0.998 99 V CB 1.787 33.691 31.823 0.135 0.000 1.042 99 V HN 0.954 nan 8.190 nan 0.000 0.433 100 H N 1.852 120.998 119.070 0.126 0.000 2.492 100 H HA 0.545 5.106 4.556 0.008 0.000 0.345 100 H C 0.680 175.980 175.328 -0.047 0.000 1.136 100 H CA 0.676 56.655 56.048 -0.115 0.000 1.202 100 H CB 2.081 31.545 29.762 -0.498 0.000 1.524 100 H HN 1.341 nan 8.280 nan 0.000 0.506 101 S N 2.283 117.624 115.700 -0.598 0.000 4.054 101 S HA -0.339 4.136 4.470 0.008 0.000 0.618 101 S C 1.835 176.396 174.600 -0.065 0.000 2.026 101 S CA 1.987 59.963 58.200 -0.373 0.000 4.205 101 S CB -1.453 61.433 63.200 -0.523 0.000 0.233 101 S HN 0.810 nan 8.310 nan 0.000 0.612 102 I N 0.733 121.340 120.570 0.062 0.000 2.916 102 I HA 0.209 4.384 4.170 0.008 0.000 0.267 102 I C 2.105 178.386 176.117 0.274 0.000 1.263 102 I CA 1.592 63.035 61.300 0.239 0.000 1.471 102 I CB -1.171 37.033 38.000 0.341 0.000 1.089 102 I HN 0.521 nan 8.210 nan 0.000 0.468 103 G N 1.538 110.472 108.800 0.223 0.000 2.527 103 G HA2 -0.158 3.807 3.960 0.008 0.000 0.219 103 G HA3 -0.158 3.807 3.960 0.008 0.000 0.219 103 G C 1.537 176.589 174.900 0.254 0.000 1.117 103 G CA 0.685 45.952 45.100 0.278 0.000 0.759 103 G HN 0.566 nan 8.290 nan 0.000 0.556 104 G N 0.552 109.448 108.800 0.159 0.000 2.418 104 G HA2 -0.122 3.843 3.960 0.008 0.000 0.217 104 G HA3 -0.122 3.843 3.960 0.008 0.000 0.217 104 G C 1.480 176.503 174.900 0.204 0.000 1.158 104 G CA 0.710 45.915 45.100 0.175 0.000 0.771 104 G HN 0.344 nan 8.290 nan 0.000 0.545 105 F N 1.827 121.952 119.950 0.291 0.000 2.075 105 F HA 0.024 4.555 4.527 0.007 0.000 0.297 105 F C 3.087 178.973 175.800 0.143 0.000 1.113 105 F CA 0.962 59.081 58.000 0.198 0.000 1.218 105 F CB -0.828 38.268 39.000 0.161 0.000 0.984 105 F HN 0.239 nan 8.300 nan 0.000 0.472 106 A N 0.143 123.171 122.820 0.347 0.000 1.883 106 A HA -0.134 4.190 4.320 0.008 0.000 0.217 106 A C 2.440 180.085 177.584 0.102 0.000 1.186 106 A CA 2.096 54.240 52.037 0.178 0.000 0.624 106 A CB -1.440 17.648 19.000 0.146 0.000 0.822 106 A HN 0.333 nan 8.150 nan 0.000 0.444 107 A N -0.363 122.557 122.820 0.166 0.000 1.917 107 A HA -0.115 4.210 4.320 0.008 0.000 0.219 107 A C 2.191 179.823 177.584 0.080 0.000 1.182 107 A CA 1.649 53.787 52.037 0.169 0.000 0.633 107 A CB -0.636 18.574 19.000 0.350 0.000 0.819 107 A HN 0.501 nan 8.150 nan 0.000 0.448 108 L N -0.783 120.469 121.223 0.049 0.000 2.046 108 L HA -0.232 4.113 4.340 0.008 0.000 0.208 108 L C 2.952 179.820 176.870 -0.004 0.000 1.077 108 L CA 1.308 56.132 54.840 -0.026 0.000 0.747 108 L CB -0.514 41.521 42.059 -0.041 0.000 0.896 108 L HN 0.417 nan 8.230 nan 0.000 0.432 109 Q N 0.094 119.905 119.800 0.017 0.000 2.046 109 Q HA -0.011 4.334 4.340 0.008 0.000 0.200 109 Q C 1.378 177.357 176.000 -0.035 0.000 0.975 109 Q CA 0.908 56.705 55.803 -0.010 0.000 0.836 109 Q CB -0.290 28.440 28.738 -0.013 0.000 0.896 109 Q HN 0.433 nan 8.270 nan 0.000 0.428 113 Q N -0.312 119.490 119.800 0.003 0.000 2.350 113 Q HA 0.330 4.675 4.340 0.008 0.000 0.225 113 Q C -0.184 175.818 176.000 0.002 0.000 0.878 113 Q CA 0.038 55.835 55.803 -0.011 0.000 0.935 113 Q CB 1.015 29.727 28.738 -0.043 0.000 1.099 113 Q HN 0.162 nan 8.270 nan 0.000 0.527 114 S N 0.880 116.600 115.700 0.034 0.000 2.516 114 S HA 0.033 4.508 4.470 0.008 0.000 0.282 114 S C 1.159 175.828 174.600 0.114 0.000 1.286 114 S CA -0.135 58.109 58.200 0.073 0.000 1.066 114 S CB 0.805 64.121 63.200 0.194 0.000 0.884 114 S HN 0.382 nan 8.310 nan 0.000 0.491 115 S N 4.175 119.925 115.700 0.083 0.000 2.522 115 S HA 0.124 4.599 4.470 0.008 0.000 0.227 115 S C 0.526 175.194 174.600 0.113 0.000 0.986 115 S CA 0.206 58.451 58.200 0.075 0.000 0.929 115 S CB -0.182 63.040 63.200 0.037 0.000 0.769 115 S HN 0.716 nan 8.310 nan 0.000 0.529 116 K N 1.440 121.953 120.400 0.188 0.000 2.126 116 K HA 0.580 4.904 4.320 0.008 0.000 0.257 116 K C -0.276 176.541 176.600 0.362 0.000 1.007 116 K CA -0.167 56.273 56.287 0.255 0.000 0.928 116 K CB 0.794 33.455 32.500 0.268 0.000 1.013 116 K HN 0.255 nan 8.250 nan 0.000 0.473 117 A N 1.723 124.692 122.820 0.248 0.000 2.347 117 A HA 0.102 4.427 4.320 0.008 0.000 0.287 117 A C -0.238 177.262 177.584 -0.140 0.000 1.199 117 A CA -0.458 51.632 52.037 0.088 0.000 0.851 117 A CB 0.052 19.075 19.000 0.038 0.000 1.118 117 A HN 0.808 nan 8.150 nan 0.000 0.525 118 C N 4.572 123.676 119.300 -0.328 0.000 2.482 118 C HA 0.411 4.876 4.460 0.008 0.000 0.378 118 C C 1.449 176.202 174.990 -0.394 0.000 1.284 118 C CA -0.479 58.083 59.018 -0.760 0.000 1.826 118 C CB -1.410 26.005 27.740 -0.543 0.000 2.473 118 C HN 0.833 nan 8.230 nan 0.000 0.562 119 L N 5.229 126.177 121.223 -0.458 0.000 2.477 119 L HA 0.337 4.681 4.340 0.008 0.000 0.220 119 L C 1.295 178.045 176.870 -0.200 0.000 1.106 119 L CA 0.637 55.251 54.840 -0.377 0.000 0.851 119 L CB -0.600 41.109 42.059 -0.583 0.000 0.994 119 L HN 0.911 nan 8.230 nan 0.000 0.462 120 G N -0.560 108.095 108.800 -0.242 0.000 2.387 120 G HA2 0.321 4.286 3.960 0.008 0.000 0.294 120 G HA3 0.321 4.286 3.960 0.008 0.000 0.294 120 G C -2.285 172.570 174.900 -0.074 0.000 1.509 120 G CA -0.527 44.497 45.100 -0.126 0.000 0.806 120 G HN -0.208 nan 8.290 nan 0.000 0.546 121 F N 1.394 121.263 119.950 -0.136 0.000 2.518 121 F HA 0.755 5.287 4.527 0.008 0.000 0.323 121 F C -0.932 174.837 175.800 -0.051 0.000 1.129 121 F CA -1.440 56.506 58.000 -0.091 0.000 0.920 121 F CB 1.450 40.434 39.000 -0.026 0.000 1.160 121 F HN 0.293 nan 8.300 nan 0.000 0.440 122 I N 5.706 125.843 120.570 -0.721 0.000 2.354 122 I HA 0.414 4.589 4.170 0.008 0.000 0.286 122 I C 0.278 175.883 176.117 -0.853 0.000 1.007 122 I CA -0.660 60.338 61.300 -0.503 0.000 1.167 122 I CB 0.753 38.657 38.000 -0.161 0.000 1.320 122 I HN 0.750 nan 8.210 nan 0.000 0.458 123 G N 7.111 115.502 108.800 -0.681 0.000 2.417 123 G HA2 0.585 4.549 3.960 0.008 0.000 0.320 123 G HA3 0.585 4.549 3.960 0.008 0.000 0.320 123 G C -0.724 174.085 174.900 -0.152 0.000 1.204 123 G CA -0.379 44.405 45.100 -0.526 0.000 0.923 123 G HN 0.287 nan 8.290 nan 0.000 0.466 124 L N 2.549 123.720 121.223 -0.086 0.000 2.272 124 L HA 0.346 4.691 4.340 0.008 0.000 0.284 124 L C 0.808 177.659 176.870 -0.032 0.000 1.045 124 L CA -0.465 54.375 54.840 0.001 0.000 0.842 124 L CB -0.019 42.082 42.059 0.070 0.000 1.224 124 L HN 0.771 nan 8.230 nan 0.000 0.430 125 E N 2.335 122.477 120.200 -0.096 0.000 2.149 125 E HA -0.192 4.163 4.350 0.008 0.000 0.191 125 E C -2.062 174.554 176.600 0.027 0.000 1.384 125 E CA -0.154 56.251 56.400 0.007 0.000 0.698 125 E CB -0.902 28.908 29.700 0.183 0.000 1.086 125 E HN 0.464 nan 8.360 nan 0.000 0.338 126 P HA -0.037 nan 4.420 nan 0.000 0.268 126 P C -0.034 177.261 177.300 -0.008 0.000 1.205 126 P CA 0.139 63.098 63.100 -0.236 0.000 0.771 126 P CB 0.611 31.840 31.700 -0.785 0.000 0.858 127 T N 2.633 117.177 114.554 -0.016 0.000 2.867 127 T HA 0.197 4.552 4.350 0.008 0.000 0.297 127 T C 0.828 175.564 174.700 0.061 0.000 0.989 127 T CA 0.176 62.321 62.100 0.074 0.000 1.159 127 T CB -0.460 68.466 68.868 0.097 0.000 0.928 127 T HN 0.496 nan 8.240 nan 0.000 0.538 128 T N 0.726 115.396 114.554 0.193 0.000 2.918 128 T HA 0.542 4.897 4.350 0.008 0.000 0.283 128 T C 0.819 175.605 174.700 0.144 0.000 1.001 128 T CA -1.030 61.159 62.100 0.148 0.000 1.041 128 T CB 0.677 69.572 68.868 0.044 0.000 1.028 128 T HN 0.266 nan 8.240 nan 0.000 0.511 132 Y N 2.549 122.917 120.300 0.114 0.000 2.163 132 Y HA -0.106 4.449 4.550 0.008 0.000 0.288 132 Y C 2.410 178.331 175.900 0.036 0.000 1.136 132 Y CA 2.010 60.190 58.100 0.132 0.000 1.147 132 Y CB -0.156 38.425 38.460 0.202 0.000 0.987 132 Y HN -0.006 nan 8.280 nan 0.000 0.509 133 R N 0.046 120.547 120.500 0.002 0.000 2.105 133 R HA -0.176 4.169 4.340 0.008 0.000 0.239 133 R C 2.443 178.677 176.300 -0.110 0.000 1.135 133 R CA 1.175 57.229 56.100 -0.077 0.000 0.967 133 R CB -0.560 29.725 30.300 -0.025 0.000 0.861 133 R HN 0.485 nan 8.270 nan 0.000 0.442 134 A N 0.280 123.058 122.820 -0.070 0.000 1.826 134 A HA 0.211 4.536 4.320 0.008 0.000 0.214 134 A C 0.940 178.484 177.584 -0.066 0.000 1.212 134 A CA 1.342 53.343 52.037 -0.060 0.000 0.605 134 A CB -0.376 18.596 19.000 -0.046 0.000 0.861 134 A HN 0.440 nan 8.150 nan 0.000 0.447 135 G N -2.104 106.675 108.800 -0.035 0.000 2.944 135 G HA2 0.229 4.194 3.960 0.008 0.000 0.471 135 G HA3 0.229 4.194 3.960 0.008 0.000 0.471 135 G C -0.567 174.395 174.900 0.103 0.000 1.388 135 G CA -0.406 44.698 45.100 0.007 0.000 1.087 135 G HN 0.719 nan 8.290 nan 0.000 0.596 136 F N 2.964 122.920 119.950 0.010 0.000 2.572 136 F HA 0.394 4.926 4.527 0.009 0.000 0.370 136 F C 1.384 177.198 175.800 0.023 0.000 1.103 136 F CA 1.608 59.628 58.000 0.034 0.000 1.286 136 F CB 0.727 39.731 39.000 0.006 0.000 1.105 136 F HN 1.250 nan 8.300 nan 0.000 0.583 137 S N 1.919 117.658 115.700 0.065 0.000 3.867 137 S HA -0.190 4.285 4.470 0.008 0.000 0.334 137 S C 0.320 174.947 174.600 0.044 0.000 1.069 137 S CA 0.683 58.934 58.200 0.085 0.000 0.977 137 S CB -2.114 61.204 63.200 0.197 0.000 0.889 137 S HN 1.045 nan 8.310 nan 0.000 0.484 138 S N -0.766 114.941 115.700 0.011 0.000 3.009 138 S HA 0.486 4.961 4.470 0.008 0.000 0.254 138 S C 0.084 174.669 174.600 -0.025 0.000 1.004 138 S CA 0.585 58.784 58.200 -0.002 0.000 1.119 138 S CB 0.292 63.490 63.200 -0.003 0.000 1.075 138 S HN 0.296 nan 8.310 nan 0.000 0.618 139 D N 0.164 120.546 120.400 -0.031 0.000 2.876 139 D HA -0.151 4.494 4.640 0.008 0.000 0.196 139 D C 0.596 176.845 176.300 -0.085 0.000 1.014 139 D CA 1.011 54.983 54.000 -0.048 0.000 1.012 139 D CB -1.649 39.125 40.800 -0.043 0.000 1.080 139 D HN 0.493 nan 8.370 nan 0.000 0.438 140 L N -0.876 120.280 121.223 -0.111 0.000 2.023 140 L HA -0.047 4.298 4.340 0.008 0.000 0.205 140 L C 0.183 176.844 176.870 -0.348 0.000 1.073 140 L CA 1.388 56.085 54.840 -0.239 0.000 0.745 140 L CB 0.078 41.979 42.059 -0.264 0.000 0.900 140 L HN 0.003 nan 8.230 nan 0.000 0.435 141 Y N 0.647 120.897 120.300 -0.084 0.000 2.369 141 Y HA 0.282 4.837 4.550 0.008 0.000 0.337 141 Y C -1.513 174.293 175.900 -0.158 0.000 0.961 141 Y CA -2.657 55.377 58.100 -0.109 0.000 1.186 141 Y CB 0.453 38.861 38.460 -0.088 0.000 1.139 141 Y HN 0.064 nan 8.280 nan 0.000 0.494 142 P HA -0.207 nan 4.420 nan 0.000 0.222 142 P C 0.830 178.068 177.300 -0.104 0.000 1.147 142 P CA 1.336 64.400 63.100 -0.059 0.000 0.790 142 P CB 0.434 32.101 31.700 -0.056 0.000 0.780 143 Q N 0.049 119.725 119.800 -0.206 0.000 2.123 143 Q HA -0.062 4.282 4.340 0.008 0.000 0.199 143 Q C 2.328 178.202 176.000 -0.210 0.000 0.966 143 Q CA 1.101 56.723 55.803 -0.302 0.000 0.845 143 Q CB -1.302 27.031 28.738 -0.675 0.000 0.907 143 Q HN 0.311 nan 8.270 nan 0.000 0.439 144 L N 0.834 121.947 121.223 -0.184 0.000 2.093 144 L HA -0.059 4.286 4.340 0.008 0.000 0.208 144 L C 2.727 179.575 176.870 -0.037 0.000 1.085 144 L CA 0.917 55.700 54.840 -0.095 0.000 0.755 144 L CB -0.738 41.216 42.059 -0.175 0.000 0.904 144 L HN 0.231 nan 8.230 nan 0.000 0.435 145 A N 0.568 123.365 122.820 -0.038 0.000 1.865 145 A HA -0.187 4.138 4.320 0.008 0.000 0.217 145 A C 2.250 179.821 177.584 -0.022 0.000 1.191 145 A CA 1.543 53.568 52.037 -0.020 0.000 0.623 145 A CB -0.775 18.210 19.000 -0.025 0.000 0.826 145 A HN 0.344 nan 8.150 nan 0.000 0.444 146 L N -1.179 120.022 121.223 -0.037 0.000 2.046 146 L HA -0.200 4.144 4.340 0.008 0.000 0.208 146 L C 2.889 179.742 176.870 -0.027 0.000 1.077 146 L CA 1.489 56.310 54.840 -0.031 0.000 0.747 146 L CB -0.499 41.537 42.059 -0.039 0.000 0.896 146 L HN 0.361 nan 8.230 nan 0.000 0.432 147 R N -0.081 120.400 120.500 -0.032 0.000 2.073 147 R HA -0.195 4.150 4.340 0.008 0.000 0.234 147 R C 2.783 179.050 176.300 -0.055 0.000 1.134 147 R CA 1.888 57.963 56.100 -0.041 0.000 0.952 147 R CB -0.643 29.646 30.300 -0.017 0.000 0.850 147 R HN 0.351 nan 8.270 nan 0.000 0.433 148 R N 0.742 121.233 120.500 -0.016 0.000 2.083 148 R HA -0.189 4.156 4.340 0.008 0.000 0.237 148 R C 2.320 178.614 176.300 -0.009 0.000 1.137 148 R CA 2.286 58.386 56.100 -0.000 0.000 0.951 148 R CB -2.039 28.282 30.300 0.035 0.000 0.851 148 R HN 0.585 nan 8.270 nan 0.000 0.434 149 Q N 0.824 120.619 119.800 -0.008 0.000 2.291 149 Q HA 0.046 4.390 4.340 0.008 0.000 0.205 149 Q C 2.053 178.049 176.000 -0.007 0.000 0.970 149 Q CA 1.809 57.609 55.803 -0.005 0.000 0.876 149 Q CB -0.400 28.335 28.738 -0.005 0.000 0.935 149 Q HN 0.796 nan 8.270 nan 0.000 0.455 150 K N -0.371 120.018 120.400 -0.017 0.000 2.459 150 K HA 0.161 4.486 4.320 0.008 0.000 0.193 150 K C -0.103 176.490 176.600 -0.011 0.000 1.030 150 K CA 0.004 56.284 56.287 -0.011 0.000 1.026 150 K CB 0.065 32.559 32.500 -0.011 0.000 0.809 150 K HN 0.470 nan 8.250 nan 0.000 0.504 151 L N 2.566 123.775 121.223 -0.022 0.000 2.426 151 L HA 0.214 4.559 4.340 0.008 0.000 0.255 151 L C 0.745 177.620 176.870 0.008 0.000 1.080 151 L CA -0.719 54.114 54.840 -0.010 0.000 0.960 151 L CB 1.119 43.152 42.059 -0.043 0.000 1.326 151 L HN -0.071 nan 8.230 nan 0.000 0.441 152 K N 0.202 120.611 120.400 0.014 0.000 1.984 152 K HA -0.019 4.305 4.320 0.008 0.000 0.209 152 K C 1.101 177.715 176.600 0.023 0.000 1.046 152 K CA 1.092 57.389 56.287 0.017 0.000 0.934 152 K CB -0.379 32.131 32.500 0.016 0.000 0.717 152 K HN 0.570 nan 8.250 nan 0.000 0.438 153 T N -2.077 112.493 114.554 0.027 0.000 2.922 153 T HA 0.528 4.883 4.350 0.008 0.000 0.285 153 T C 1.314 176.039 174.700 0.042 0.000 1.005 153 T CA -0.152 61.967 62.100 0.032 0.000 1.061 153 T CB 1.876 70.761 68.868 0.028 0.000 1.007 153 T HN 0.151 nan 8.240 nan 0.000 0.502 154 A N 1.735 124.582 122.820 0.046 0.000 1.986 154 A HA 0.094 4.418 4.320 0.008 0.000 0.220 154 A C 2.565 180.187 177.584 0.063 0.000 1.171 154 A CA 1.978 54.051 52.037 0.060 0.000 0.640 154 A CB -1.461 17.578 19.000 0.066 0.000 0.811 154 A HN 1.288 nan 8.150 nan 0.000 0.451 155 A N -0.305 122.543 122.820 0.048 0.000 1.968 155 A HA -0.105 4.220 4.320 0.008 0.000 0.217 155 A C 1.732 179.343 177.584 0.044 0.000 1.169 155 A CA 1.656 53.715 52.037 0.036 0.000 0.638 155 A CB -0.440 18.573 19.000 0.022 0.000 0.812 155 A HN 0.455 nan 8.150 nan 0.000 0.446 156 D N -0.090 120.341 120.400 0.052 0.000 2.097 156 D HA -0.136 4.509 4.640 0.008 0.000 0.195 156 D C 2.196 178.563 176.300 0.112 0.000 0.989 156 D CA 1.245 55.287 54.000 0.069 0.000 0.827 156 D CB -0.333 40.497 40.800 0.051 0.000 0.966 156 D HN 0.438 nan 8.370 nan 0.000 0.456 157 R N 0.108 120.670 120.500 0.103 0.000 2.081 157 R HA -0.061 4.284 4.340 0.008 0.000 0.235 157 R C 2.258 178.679 176.300 0.202 0.000 1.131 157 R CA 0.418 56.607 56.100 0.147 0.000 0.960 157 R CB -0.391 29.973 30.300 0.108 0.000 0.856 157 R HN 0.166 nan 8.270 nan 0.000 0.436 158 L N 1.641 122.942 121.223 0.131 0.000 2.046 158 L HA -0.183 4.162 4.340 0.008 0.000 0.208 158 L C 1.108 178.000 176.870 0.038 0.000 1.077 158 L CA 2.031 56.919 54.840 0.080 0.000 0.747 158 L CB -0.939 41.124 42.059 0.007 0.000 0.896 158 L HN 0.228 nan 8.230 nan 0.000 0.432 159 N N -1.717 117.008 118.700 0.042 0.000 2.244 159 N HA -0.245 4.500 4.740 0.008 0.000 0.183 159 N C 1.781 177.349 175.510 0.097 0.000 1.016 159 N CA 1.183 54.245 53.050 0.021 0.000 0.866 159 N CB -0.254 38.246 38.487 0.022 0.000 0.980 159 N HN 0.337 nan 8.380 nan 0.000 0.430 160 Y N 1.745 122.079 120.300 0.057 0.000 2.128 160 Y HA -0.151 4.404 4.550 0.008 0.000 0.284 160 Y C 1.810 177.786 175.900 0.127 0.000 1.154 160 Y CA 1.408 59.559 58.100 0.085 0.000 1.149 160 Y CB -0.297 38.222 38.460 0.099 0.000 0.976 160 Y HN 0.008 nan 8.280 nan 0.000 0.505 161 L N -0.020 121.329 121.223 0.209 0.000 2.056 161 L HA -0.222 4.123 4.340 0.008 0.000 0.207 161 L C 2.509 179.615 176.870 0.393 0.000 1.078 161 L CA 1.551 56.558 54.840 0.280 0.000 0.749 161 L CB -0.539 41.850 42.059 0.551 0.000 0.901 161 L HN 0.144 nan 8.230 nan 0.000 0.433 162 K N -0.151 120.411 120.400 0.271 0.000 2.057 162 K HA -0.166 4.158 4.320 0.008 0.000 0.207 162 K C 1.697 178.395 176.600 0.163 0.000 1.049 162 K CA 1.354 57.752 56.287 0.185 0.000 0.931 162 K CB -0.193 32.161 32.500 -0.243 0.000 0.714 162 K HN 0.285 nan 8.250 nan 0.000 0.440 163 D N 1.123 121.527 120.400 0.007 0.000 2.092 163 D HA -0.158 4.487 4.640 0.008 0.000 0.193 163 D C 1.965 178.199 176.300 -0.109 0.000 0.994 163 D CA 0.908 54.862 54.000 -0.078 0.000 0.828 163 D CB -0.223 40.520 40.800 -0.096 0.000 0.963 163 D HN -0.029 nan 8.370 nan 0.000 0.450 164 L N 1.199 122.336 121.223 -0.143 0.000 1.970 164 L HA -0.197 4.148 4.340 0.008 0.000 0.212 164 L C 2.599 179.500 176.870 0.051 0.000 1.071 164 L CA 1.902 56.670 54.840 -0.120 0.000 0.751 164 L CB -0.993 40.921 42.059 -0.241 0.000 0.889 164 L HN 0.063 nan 8.230 nan 0.000 0.432 165 S N -1.239 114.527 115.700 0.110 0.000 2.399 165 S HA -0.262 4.213 4.470 0.008 0.000 0.231 165 S C 2.163 176.872 174.600 0.183 0.000 1.022 165 S CA 1.121 59.291 58.200 -0.050 0.000 0.983 165 S CB -0.659 62.358 63.200 -0.304 0.000 0.803 165 S HN 0.393 nan 8.310 nan 0.000 0.480 166 R N 1.223 121.788 120.500 0.109 0.000 2.105 166 R HA -0.040 4.305 4.340 0.008 0.000 0.239 166 R C 2.163 178.283 176.300 -0.300 0.000 1.135 166 R CA 1.654 57.550 56.100 -0.341 0.000 0.967 166 R CB -0.404 29.591 30.300 -0.510 0.000 0.861 166 R HN 0.512 nan 8.270 nan 0.000 0.442 167 S N -1.092 114.408 115.700 -0.333 0.000 2.436 167 S HA -0.066 4.409 4.470 0.008 0.000 0.228 167 S C 0.853 175.105 174.600 -0.580 0.000 1.014 167 S CA 0.964 58.862 58.200 -0.503 0.000 0.950 167 S CB -0.021 62.766 63.200 -0.690 0.000 0.784 167 S HN 0.562 nan 8.310 nan 0.000 0.504 168 H N -1.337 117.622 119.070 -0.186 0.000 2.755 168 H HA 0.410 4.970 4.556 0.008 0.000 0.273 168 H C -0.684 174.319 175.328 -0.542 0.000 1.055 168 H CA -0.192 55.657 56.048 -0.332 0.000 1.191 168 H CB 0.383 29.934 29.762 -0.351 0.000 1.536 168 H HN 0.187 nan 8.280 nan 0.000 0.529 169 F N 1.184 121.051 119.950 -0.138 0.000 2.532 169 F HA 0.300 4.832 4.527 0.009 0.000 0.321 169 F C 0.491 176.236 175.800 -0.093 0.000 1.089 169 F CA -1.450 56.468 58.000 -0.137 0.000 0.926 169 F CB 1.471 40.361 39.000 -0.183 0.000 1.168 169 F HN -0.060 nan 8.300 nan 0.000 0.459 170 S N 0.323 116.111 115.700 0.145 0.000 2.566 170 S HA 0.004 4.479 4.470 0.008 0.000 0.280 170 S C 1.255 175.911 174.600 0.093 0.000 1.343 170 S CA -0.055 58.186 58.200 0.068 0.000 1.036 170 S CB 0.791 64.021 63.200 0.050 0.000 0.866 170 S HN 0.805 nan 8.310 nan 0.000 0.526 171 S N 0.906 116.627 115.700 0.037 0.000 2.400 171 S HA -0.284 4.191 4.470 0.008 0.000 0.232 171 S C 1.812 176.491 174.600 0.132 0.000 1.025 171 S CA 1.292 59.528 58.200 0.059 0.000 0.993 171 S CB -0.732 62.468 63.200 -0.000 0.000 0.808 171 S HN 0.880 nan 8.310 nan 0.000 0.478 172 Q N 0.880 120.726 119.800 0.076 0.000 2.137 172 Q HA -0.046 4.299 4.340 0.008 0.000 0.198 172 Q C 2.295 178.308 176.000 0.022 0.000 0.960 172 Q CA 1.135 56.969 55.803 0.051 0.000 0.847 172 Q CB -0.149 28.604 28.738 0.025 0.000 0.915 172 Q HN 0.728 nan 8.270 nan 0.000 0.448 173 Q N -0.683 119.124 119.800 0.013 0.000 2.269 173 Q HA -0.082 4.263 4.340 0.008 0.000 0.201 173 Q C 1.743 177.565 176.000 -0.296 0.000 0.946 173 Q CA 0.718 56.446 55.803 -0.124 0.000 0.877 173 Q CB 0.001 28.715 28.738 -0.039 0.000 0.963 173 Q HN 0.387 nan 8.270 nan 0.000 0.472 174 F N 2.122 121.939 119.950 -0.222 0.000 2.075 174 F HA -0.173 4.359 4.527 0.009 0.000 0.297 174 F C 1.987 177.766 175.800 -0.034 0.000 1.113 174 F CA 1.457 59.346 58.000 -0.185 0.000 1.218 174 F CB 0.137 39.125 39.000 -0.020 0.000 0.984 174 F HN -0.195 nan 8.300 nan 0.000 0.472 175 K N -0.330 120.093 120.400 0.039 0.000 2.097 175 K HA -0.214 4.111 4.320 0.008 0.000 0.205 175 K C 2.118 178.681 176.600 -0.062 0.000 1.050 175 K CA 1.415 57.692 56.287 -0.016 0.000 0.938 175 K CB -0.288 32.273 32.500 0.101 0.000 0.718 175 K HN 0.268 nan 8.250 nan 0.000 0.442 176 Q N 1.363 121.109 119.800 -0.090 0.000 2.050 176 Q HA -0.140 4.205 4.340 0.008 0.000 0.202 176 Q C 1.952 177.860 176.000 -0.153 0.000 0.980 176 Q CA 1.227 56.979 55.803 -0.085 0.000 0.840 176 Q CB -0.357 28.328 28.738 -0.088 0.000 0.898 176 Q HN 0.195 nan 8.270 nan 0.000 0.424 177 L N -0.853 120.143 121.223 -0.378 0.000 2.043 177 L HA -0.165 4.180 4.340 0.008 0.000 0.212 177 L C 1.667 178.297 176.870 -0.400 0.000 1.075 177 L CA 1.949 56.454 54.840 -0.558 0.000 0.752 177 L CB -0.477 40.908 42.059 -1.123 0.000 0.891 177 L HN 0.401 nan 8.230 nan 0.000 0.432 178 W N -0.648 120.494 121.300 -0.263 0.000 2.658 178 W HA 0.044 4.709 4.660 0.008 0.000 0.263 178 W C 2.551 179.079 176.519 0.014 0.000 1.274 178 W CA 0.239 57.508 57.345 -0.127 0.000 1.343 178 W CB -0.047 29.184 29.460 -0.382 0.000 1.106 178 W HN -0.012 nan 8.180 nan 0.000 0.615 179 R N -0.107 120.490 120.500 0.163 0.000 2.096 179 R HA -0.074 4.270 4.340 0.008 0.000 0.235 179 R C 2.466 178.863 176.300 0.161 0.000 1.127 179 R CA 1.360 57.563 56.100 0.171 0.000 0.968 179 R CB -0.975 29.406 30.300 0.135 0.000 0.861 179 R HN 0.266 nan 8.270 nan 0.000 0.440 180 G N 0.122 108.966 108.800 0.073 0.000 2.404 180 G HA2 -0.316 3.649 3.960 0.008 0.000 0.215 180 G HA3 -0.316 3.649 3.960 0.008 0.000 0.215 180 G C 1.229 176.073 174.900 -0.094 0.000 1.174 180 G CA 0.433 45.411 45.100 -0.204 0.000 0.780 180 G HN 0.309 nan 8.290 nan 0.000 0.537 181 Y N 1.868 122.149 120.300 -0.030 0.000 2.128 181 Y HA -0.150 4.405 4.550 0.008 0.000 0.284 181 Y C 2.444 178.407 175.900 0.104 0.000 1.154 181 Y CA 2.155 60.268 58.100 0.022 0.000 1.149 181 Y CB -0.108 38.362 38.460 0.017 0.000 0.976 181 Y HN 0.178 nan 8.280 nan 0.000 0.505 182 D N -1.100 119.552 120.400 0.421 0.000 2.144 182 D HA -0.221 4.424 4.640 0.008 0.000 0.199 182 D C 1.931 178.289 176.300 0.097 0.000 0.984 182 D CA 1.606 55.785 54.000 0.299 0.000 0.834 182 D CB -0.770 40.200 40.800 0.283 0.000 0.955 182 D HN 0.537 nan 8.370 nan 0.000 0.465 183 Y N 0.987 121.258 120.300 -0.049 0.000 2.114 183 Y HA -0.268 4.286 4.550 0.007 0.000 0.284 183 Y C 2.540 178.307 175.900 -0.221 0.000 1.143 183 Y CA 1.635 59.673 58.100 -0.104 0.000 1.135 183 Y CB -0.676 37.733 38.460 -0.084 0.000 0.980 183 Y HN 0.101 nan 8.280 nan 0.000 0.499 184 C N 0.776 119.947 119.300 -0.217 0.000 2.413 184 C HA -0.242 4.223 4.460 0.008 0.000 0.276 184 C C 2.784 177.394 174.990 -0.633 0.000 1.236 184 C CA 2.088 60.831 59.018 -0.458 0.000 1.735 184 C CB -1.367 26.076 27.740 -0.495 0.000 2.031 184 C HN 0.792 nan 8.230 nan 0.000 0.474 185 Q N 0.897 120.338 119.800 -0.597 0.000 2.096 185 Q HA -0.117 4.227 4.340 0.008 0.000 0.204 185 Q C 2.521 178.326 176.000 -0.326 0.000 0.982 185 Q CA 3.512 59.020 55.803 -0.492 0.000 0.850 185 Q CB -0.537 28.084 28.738 -0.196 0.000 0.901 185 Q HN 0.702 nan 8.270 nan 0.000 0.422 186 R N 0.274 120.612 120.500 -0.271 0.000 2.083 186 R HA -0.171 4.173 4.340 0.008 0.000 0.237 186 R C 2.137 178.255 176.300 -0.303 0.000 1.137 186 R CA 1.911 57.869 56.100 -0.237 0.000 0.951 186 R CB -1.655 28.523 30.300 -0.203 0.000 0.851 186 R HN 0.524 nan 8.270 nan 0.000 0.434 187 Q N 0.603 120.143 119.800 -0.433 0.000 2.084 187 Q HA -0.008 4.337 4.340 0.008 0.000 0.202 187 Q C 2.356 178.155 176.000 -0.335 0.000 0.978 187 Q CA 1.400 56.966 55.803 -0.394 0.000 0.844 187 Q CB -0.432 28.020 28.738 -0.476 0.000 0.898 187 Q HN 0.617 nan 8.270 nan 0.000 0.426 188 L N 1.164 122.155 121.223 -0.386 0.000 2.191 188 L HA -0.183 4.162 4.340 0.008 0.000 0.212 188 L C 1.872 178.546 176.870 -0.328 0.000 1.103 188 L CA 0.568 55.180 54.840 -0.380 0.000 0.769 188 L CB -0.390 41.394 42.059 -0.459 0.000 0.908 188 L HN 0.221 nan 8.230 nan 0.000 0.438 189 N N 0.217 118.762 118.700 -0.258 0.000 2.137 189 N HA -0.211 4.534 4.740 0.008 0.000 0.190 189 N C 1.343 176.732 175.510 -0.203 0.000 1.017 189 N CA 1.475 54.409 53.050 -0.194 0.000 0.859 189 N CB -0.357 38.044 38.487 -0.144 0.000 1.002 189 N HN 0.339 nan 8.380 nan 0.000 0.428 190 D N -0.289 119.982 120.400 -0.214 0.000 2.218 190 D HA -0.080 4.565 4.640 0.008 0.000 0.204 190 D C 1.893 178.053 176.300 -0.233 0.000 0.976 190 D CA 0.878 54.765 54.000 -0.188 0.000 0.853 190 D CB 0.191 40.893 40.800 -0.163 0.000 0.939 190 D HN 0.357 nan 8.370 nan 0.000 0.481 191 V N -1.688 118.005 119.914 -0.368 0.000 3.473 191 V HA 0.037 4.162 4.120 0.008 0.000 0.253 191 V C 2.051 177.637 176.094 -0.848 0.000 1.340 191 V CA 0.134 62.114 62.300 -0.533 0.000 1.103 191 V CB -0.320 31.154 31.823 -0.583 0.000 0.881 191 V HN 0.034 nan 8.190 nan 0.000 0.451 192 Q N 1.745 121.039 119.800 -0.843 0.000 2.364 192 Q HA -0.044 4.301 4.340 0.008 0.000 0.209 192 Q C 1.703 177.561 176.000 -0.237 0.000 0.977 192 Q CA 1.912 57.271 55.803 -0.741 0.000 0.885 192 Q CB -0.474 28.073 28.738 -0.318 0.000 0.941 192 Q HN 0.596 nan 8.270 nan 0.000 0.464 193 S N 0.514 116.096 115.700 -0.196 0.000 2.575 193 S HA 0.238 4.713 4.470 0.008 0.000 0.215 193 S C 0.473 175.047 174.600 -0.043 0.000 0.966 193 S CA -0.279 57.876 58.200 -0.075 0.000 0.911 193 S CB 0.076 63.234 63.200 -0.069 0.000 0.780 193 S HN 0.242 nan 8.310 nan 0.000 0.514 194 L N 1.912 123.098 121.223 -0.061 0.000 2.395 194 L HA 0.230 4.575 4.340 0.008 0.000 0.269 194 L C -1.416 175.497 176.870 0.070 0.000 1.133 194 L CA -1.928 52.912 54.840 -0.001 0.000 0.812 194 L CB 0.171 42.222 42.059 -0.013 0.000 1.125 194 L HN -0.065 nan 8.230 nan 0.000 0.452 195 P HA -0.163 nan 4.420 nan 0.000 0.215 195 P C 0.448 177.795 177.300 0.078 0.000 1.157 195 P CA 1.228 64.363 63.100 0.057 0.000 0.874 195 P CB 0.182 31.904 31.700 0.036 0.000 0.790 196 D N -2.128 118.323 120.400 0.086 0.000 2.349 196 D HA 0.020 4.665 4.640 0.008 0.000 0.224 196 D C 0.261 176.617 176.300 0.093 0.000 1.029 196 D CA -0.009 54.034 54.000 0.071 0.000 0.879 196 D CB -0.699 40.132 40.800 0.051 0.000 0.906 196 D HN 0.182 nan 8.370 nan 0.000 0.528 197 F N 2.078 122.023 119.950 -0.008 0.000 2.504 197 F HA 0.128 4.659 4.527 0.007 0.000 0.369 197 F C 0.288 176.084 175.800 -0.007 0.000 1.082 197 F CA -0.165 57.828 58.000 -0.012 0.000 1.216 197 F CB 0.439 39.428 39.000 -0.017 0.000 1.108 197 F HN -0.446 nan 8.300 nan 0.000 0.554 198 K N 8.109 128.071 120.400 -0.731 0.000 2.413 198 K HA 0.252 4.577 4.320 0.008 0.000 0.257 198 K C 0.509 176.533 176.600 -0.959 0.000 0.946 198 K CA -0.405 55.524 56.287 -0.597 0.000 0.823 198 K CB 1.818 34.137 32.500 -0.302 0.000 1.109 198 K HN 0.818 nan 8.250 nan 0.000 0.427 199 I N 1.134 121.313 120.570 -0.652 0.000 2.928 199 I HA -0.064 4.111 4.170 0.008 0.000 0.266 199 I C 0.333 176.315 176.117 -0.225 0.000 1.234 199 I CA 0.910 61.968 61.300 -0.404 0.000 1.483 199 I CB 0.281 38.310 38.000 0.049 0.000 1.097 199 I HN 0.397 nan 8.210 nan 0.000 0.455 200 R N 0.395 120.778 120.500 -0.196 0.000 2.668 200 R HA 0.342 4.687 4.340 0.008 0.000 0.272 200 R C -1.107 175.120 176.300 -0.123 0.000 1.019 200 R CA -0.896 55.123 56.100 -0.135 0.000 0.894 200 R CB 1.454 31.723 30.300 -0.052 0.000 1.228 200 R HN 0.052 nan 8.270 nan 0.000 0.460 201 L N 1.303 122.454 121.223 -0.120 0.000 2.499 201 L HA 0.482 4.827 4.340 0.008 0.000 0.281 201 L C -0.100 176.739 176.870 -0.051 0.000 1.234 201 L CA 0.148 54.938 54.840 -0.083 0.000 0.839 201 L CB 0.273 42.295 42.059 -0.061 0.000 1.104 201 L HN 0.600 nan 8.230 nan 0.000 0.500 202 A N 2.896 125.688 122.820 -0.047 0.000 2.306 202 A HA 0.716 5.041 4.320 0.008 0.000 0.314 202 A C -0.517 177.021 177.584 -0.077 0.000 1.164 202 A CA -0.602 51.420 52.037 -0.025 0.000 0.822 202 A CB 0.625 19.618 19.000 -0.012 0.000 1.130 202 A HN 0.637 nan 8.150 nan 0.000 0.496 203 L N 1.985 123.153 121.223 -0.092 0.000 2.292 203 L HA 0.628 4.973 4.340 0.008 0.000 0.284 203 L C 0.862 177.563 176.870 -0.282 0.000 1.065 203 L CA 0.274 54.930 54.840 -0.306 0.000 0.806 203 L CB 0.996 42.709 42.059 -0.577 0.000 1.175 203 L HN 0.847 nan 8.230 nan 0.000 0.431 204 G N 1.704 110.221 108.800 -0.472 0.000 2.568 204 G HA2 0.443 4.408 3.960 0.008 0.000 0.313 204 G HA3 0.443 4.408 3.960 0.008 0.000 0.313 204 G C 0.453 174.935 174.900 -0.697 0.000 1.227 204 G CA -0.321 44.551 45.100 -0.380 0.000 0.979 204 G HN 0.589 nan 8.290 nan 0.000 0.486 205 E N 0.394 120.397 120.200 -0.328 0.000 2.209 205 E HA -0.151 4.204 4.350 0.008 0.000 0.196 205 E C 2.489 178.933 176.600 -0.261 0.000 0.993 205 E CA 1.430 57.715 56.400 -0.192 0.000 0.819 205 E CB -0.264 29.463 29.700 0.044 0.000 0.745 205 E HN 0.797 nan 8.360 nan 0.000 0.477 206 E N 1.877 121.928 120.200 -0.248 0.000 2.265 206 E HA -0.182 4.173 4.350 0.008 0.000 0.196 206 E C 1.443 177.899 176.600 -0.240 0.000 0.996 206 E CA 1.403 57.694 56.400 -0.182 0.000 0.832 206 E CB -0.518 29.098 29.700 -0.140 0.000 0.756 206 E HN 0.203 nan 8.360 nan 0.000 0.491 207 D N -1.155 118.956 120.400 -0.482 0.000 2.333 207 D HA 0.037 4.682 4.640 0.008 0.000 0.208 207 D C 0.371 176.510 176.300 -0.268 0.000 0.984 207 D CA 0.214 53.937 54.000 -0.462 0.000 0.873 207 D CB 0.048 40.429 40.800 -0.699 0.000 0.935 207 D HN 0.511 nan 8.370 nan 0.000 0.521 208 F N 0.504 120.427 119.950 -0.046 0.000 2.645 208 F HA 0.235 4.767 4.527 0.008 0.000 0.300 208 F C 2.017 177.815 175.800 -0.003 0.000 1.115 208 F CA -0.391 57.609 58.000 0.000 0.000 1.355 208 F CB -0.688 38.316 39.000 0.006 0.000 1.026 208 F HN -0.143 nan 8.300 nan 0.000 0.536 209 K N -0.083 120.379 120.400 0.103 0.000 2.437 209 K HA 0.389 4.714 4.320 0.008 0.000 0.205 209 K C 0.405 177.021 176.600 0.026 0.000 1.026 209 K CA 0.294 56.614 56.287 0.055 0.000 1.153 209 K CB -0.780 31.731 32.500 0.018 0.000 0.863 209 K HN 0.158 nan 8.250 nan 0.000 0.502 210 T N 0.131 114.702 114.554 0.028 0.000 2.840 210 T HA 0.599 4.954 4.350 0.008 0.000 0.287 210 T C 0.369 175.036 174.700 -0.055 0.000 0.991 210 T CA -0.380 61.714 62.100 -0.010 0.000 0.964 210 T CB 1.627 70.491 68.868 -0.006 0.000 0.954 210 T HN 0.393 nan 8.240 nan 0.000 0.438 211 G N 1.348 110.106 108.800 -0.070 0.000 2.705 211 G HA2 0.731 4.695 3.960 0.008 0.000 0.299 211 G HA3 0.731 4.695 3.960 0.008 0.000 0.299 211 G C -0.880 173.952 174.900 -0.113 0.000 1.315 211 G CA -0.865 44.165 45.100 -0.117 0.000 1.045 211 G HN 0.825 nan 8.290 nan 0.000 0.517 212 I N 0.504 121.000 120.570 -0.123 0.000 2.365 212 I HA 0.368 4.543 4.170 0.008 0.000 0.291 212 I C 0.891 176.982 176.117 -0.043 0.000 1.004 212 I CA -0.448 60.793 61.300 -0.097 0.000 1.311 212 I CB 1.404 39.329 38.000 -0.125 0.000 1.401 212 I HN 0.473 nan 8.210 nan 0.000 0.491 213 S N 5.484 121.169 115.700 -0.025 0.000 2.558 213 S HA -0.037 4.438 4.470 0.008 0.000 0.291 213 S C 1.224 175.836 174.600 0.020 0.000 1.306 213 S CA -0.058 58.141 58.200 -0.001 0.000 1.056 213 S CB 0.517 63.721 63.200 0.007 0.000 0.836 213 S HN 0.742 nan 8.310 nan 0.000 0.504 214 E N 3.788 124.005 120.200 0.029 0.000 2.401 214 E HA -0.117 4.238 4.350 0.008 0.000 0.199 214 E C 2.119 178.784 176.600 0.108 0.000 1.023 214 E CA 1.325 57.758 56.400 0.055 0.000 0.859 214 E CB -0.410 29.308 29.700 0.030 0.000 0.780 214 E HN 0.821 nan 8.360 nan 0.000 0.523 215 K N 0.714 121.166 120.400 0.087 0.000 2.426 215 K HA 0.131 4.456 4.320 0.008 0.000 0.193 215 K C 1.092 177.767 176.600 0.124 0.000 1.028 215 K CA 0.402 56.759 56.287 0.116 0.000 1.047 215 K CB -0.140 32.397 32.500 0.063 0.000 0.821 215 K HN 0.036 nan 8.250 nan 0.000 0.513 216 I N 1.796 122.401 120.570 0.058 0.000 2.362 216 I HA 0.278 4.453 4.170 0.008 0.000 0.289 216 I C -2.699 173.322 176.117 -0.161 0.000 0.994 216 I CA -2.804 58.476 61.300 -0.033 0.000 1.158 216 I CB 2.293 40.280 38.000 -0.021 0.000 1.315 216 I HN -0.054 nan 8.210 nan 0.000 0.451 217 P HA 0.062 nan 4.420 nan 0.000 0.271 217 P C -0.725 176.511 177.300 -0.107 0.000 1.216 217 P CA -0.272 62.537 63.100 -0.484 0.000 0.776 217 P CB 0.861 32.250 31.700 -0.518 0.000 0.881 218 S N 2.812 118.502 115.700 -0.016 0.000 2.605 218 S HA 0.568 5.043 4.470 0.008 0.000 0.308 218 S C -0.842 173.799 174.600 0.068 0.000 1.113 218 S CA -0.707 57.570 58.200 0.128 0.000 1.049 218 S CB 0.013 63.324 63.200 0.186 0.000 1.001 218 S HN 0.130 nan 8.310 nan 0.000 0.480 219 I N 5.673 126.272 120.570 0.049 0.000 2.354 219 I HA 0.417 4.592 4.170 0.008 0.000 0.286 219 I C -0.420 175.651 176.117 -0.078 0.000 1.007 219 I CA -0.663 60.608 61.300 -0.049 0.000 1.167 219 I CB 1.033 39.028 38.000 -0.008 0.000 1.320 219 I HN 0.309 nan 8.210 nan 0.000 0.458 220 V N 7.051 126.849 119.914 -0.192 0.000 2.513 220 V HA 0.479 4.604 4.120 0.008 0.000 0.299 220 V C -0.470 175.376 176.094 -0.414 0.000 1.035 220 V CA -0.528 61.641 62.300 -0.218 0.000 0.889 220 V CB 1.960 33.643 31.823 -0.233 0.000 0.988 220 V HN 0.350 nan 8.190 nan 0.000 0.440 221 F N 2.566 122.361 119.950 -0.257 0.000 2.495 221 F HA 0.751 5.283 4.527 0.008 0.000 0.327 221 F C 0.371 176.002 175.800 -0.280 0.000 1.103 221 F CA -0.225 57.648 58.000 -0.212 0.000 0.949 221 F CB 2.150 41.064 39.000 -0.144 0.000 1.142 221 F HN 0.468 nan 8.300 nan 0.000 0.457 222 S N 1.695 117.346 115.700 -0.082 0.000 2.550 222 S HA 0.398 4.873 4.470 0.008 0.000 0.270 222 S C -1.196 173.342 174.600 -0.102 0.000 1.145 222 S CA -0.893 57.239 58.200 -0.113 0.000 0.852 222 S CB 1.041 64.157 63.200 -0.141 0.000 1.119 222 S HN 0.633 nan 8.310 nan 0.000 0.465 223 E N 1.490 121.583 120.200 -0.178 0.000 2.415 223 E HA 0.082 4.437 4.350 0.008 0.000 0.262 223 E C 1.301 177.714 176.600 -0.312 0.000 1.038 223 E CA 0.397 56.648 56.400 -0.248 0.000 0.921 223 E CB 0.561 30.044 29.700 -0.361 0.000 0.950 223 E HN 0.735 nan 8.360 nan 0.000 0.438 224 S N 2.694 118.315 115.700 -0.133 0.000 2.387 224 S HA -0.262 4.212 4.470 0.008 0.000 0.230 224 S C 1.721 176.303 174.600 -0.029 0.000 1.035 224 S CA 1.553 59.727 58.200 -0.044 0.000 1.014 224 S CB -0.601 62.626 63.200 0.045 0.000 0.836 224 S HN 0.651 nan 8.310 nan 0.000 0.466 225 F N 1.251 121.209 119.950 0.013 0.000 2.641 225 F HA 0.336 4.868 4.527 0.008 0.000 0.298 225 F C 1.925 177.734 175.800 0.015 0.000 1.146 225 F CA -0.024 57.987 58.000 0.019 0.000 1.464 225 F CB -0.387 38.613 39.000 0.000 0.000 1.101 225 F HN 0.034 nan 8.300 nan 0.000 0.585 226 R N 0.944 121.214 120.500 -0.385 0.000 2.427 226 R HA 0.061 4.406 4.340 0.008 0.000 0.262 226 R C 1.623 177.954 176.300 0.052 0.000 0.943 226 R CA 0.244 56.216 56.100 -0.212 0.000 1.081 226 R CB -0.217 29.843 30.300 -0.399 0.000 1.166 226 R HN 0.519 nan 8.270 nan 0.000 0.534 227 E N 1.624 121.866 120.200 0.069 0.000 2.049 227 E HA -0.264 4.091 4.350 0.008 0.000 0.198 227 E C 1.928 178.597 176.600 0.116 0.000 1.007 227 E CA 1.737 58.197 56.400 0.100 0.000 0.809 227 E CB 0.237 29.977 29.700 0.068 0.000 0.749 227 E HN -0.023 nan 8.360 nan 0.000 0.450 228 K N 0.702 121.163 120.400 0.102 0.000 2.009 228 K HA -0.232 4.092 4.320 0.008 0.000 0.210 228 K C 2.062 178.700 176.600 0.063 0.000 1.049 228 K CA 2.035 58.369 56.287 0.078 0.000 0.929 228 K CB -0.635 31.906 32.500 0.069 0.000 0.714 228 K HN 0.494 nan 8.250 nan 0.000 0.440 229 E N -1.491 118.741 120.200 0.052 0.000 2.086 229 E HA -0.282 4.073 4.350 0.008 0.000 0.205 229 E C 2.000 178.552 176.600 -0.080 0.000 1.027 229 E CA 2.371 58.745 56.400 -0.042 0.000 0.830 229 E CB -0.394 29.256 29.700 -0.083 0.000 0.751 229 E HN 0.689 nan 8.360 nan 0.000 0.456 230 Y N 0.445 120.792 120.300 0.079 0.000 2.220 230 Y HA -0.070 4.485 4.550 0.008 0.000 0.291 230 Y C 2.326 178.265 175.900 0.064 0.000 1.129 230 Y CA 0.956 59.104 58.100 0.081 0.000 1.161 230 Y CB -0.297 38.194 38.460 0.052 0.000 0.997 230 Y HN 0.080 nan 8.280 nan 0.000 0.522 231 L N -0.153 121.180 121.223 0.183 0.000 2.081 231 L HA -0.253 4.092 4.340 0.008 0.000 0.212 231 L C 1.628 178.549 176.870 0.084 0.000 1.080 231 L CA 1.637 56.543 54.840 0.111 0.000 0.754 231 L CB -0.402 41.702 42.059 0.075 0.000 0.893 231 L HN 0.296 nan 8.230 nan 0.000 0.433 232 E N -0.595 119.645 120.200 0.068 0.000 2.489 232 E HA 0.007 4.362 4.350 0.008 0.000 0.193 232 E C 0.806 177.425 176.600 0.032 0.000 1.057 232 E CA -0.018 56.405 56.400 0.037 0.000 0.866 232 E CB 0.271 29.981 29.700 0.017 0.000 0.916 232 E HN 0.448 nan 8.360 nan 0.000 0.500 233 S N 0.823 116.565 115.700 0.070 0.000 2.707 233 S HA 0.069 4.544 4.470 0.008 0.000 0.276 233 S C 1.151 175.747 174.600 -0.008 0.000 1.179 233 S CA -0.807 57.425 58.200 0.052 0.000 0.992 233 S CB 1.276 64.589 63.200 0.188 0.000 1.030 233 S HN 0.131 nan 8.310 nan 0.000 0.554 234 E N 0.073 120.181 120.200 -0.153 0.000 2.478 234 E HA -0.134 4.221 4.350 0.008 0.000 0.198 234 E C 0.374 176.778 176.600 -0.327 0.000 1.046 234 E CA 0.893 57.133 56.400 -0.267 0.000 0.870 234 E CB -0.528 28.945 29.700 -0.378 0.000 0.818 234 E HN 0.819 nan 8.360 nan 0.000 0.527 235 Y N 0.696 120.990 120.300 -0.009 0.000 2.510 235 Y HA 0.323 4.877 4.550 0.008 0.000 0.273 235 Y C 1.240 177.141 175.900 0.001 0.000 1.119 235 Y CA 0.041 58.109 58.100 -0.053 0.000 1.286 235 Y CB 0.504 39.002 38.460 0.062 0.000 1.061 235 Y HN -0.081 nan 8.280 nan 0.000 0.542 236 L N 1.154 122.467 121.223 0.149 0.000 2.331 236 L HA 0.336 4.681 4.340 0.008 0.000 0.275 236 L C -0.448 176.457 176.870 0.059 0.000 1.022 236 L CA -0.790 54.115 54.840 0.108 0.000 0.812 236 L CB 1.588 43.714 42.059 0.112 0.000 1.257 236 L HN 0.201 nan 8.230 nan 0.000 0.435 237 N N 0.409 119.144 118.700 0.059 0.000 3.387 237 N HA 0.307 5.052 4.740 0.008 0.000 0.322 237 N C -0.601 174.944 175.510 0.058 0.000 1.588 237 N CA -0.849 52.230 53.050 0.049 0.000 0.778 237 N CB 0.847 39.364 38.487 0.050 0.000 1.883 237 N HN 0.219 nan 8.380 nan 0.000 0.628 238 K N -1.296 119.137 120.400 0.055 0.000 2.372 238 K HA 0.118 4.443 4.320 0.008 0.000 0.200 238 K C -0.055 176.574 176.600 0.048 0.000 1.022 238 K CA -0.347 55.963 56.287 0.039 0.000 1.125 238 K CB -0.238 32.269 32.500 0.011 0.000 0.855 238 K HN 0.444 nan 8.250 nan 0.000 0.524 239 H N 1.355 120.418 119.070 -0.012 0.000 3.038 239 H HA -0.081 4.480 4.556 0.008 0.000 0.338 239 H C 1.165 176.478 175.328 -0.025 0.000 1.041 239 H CA 1.215 57.249 56.048 -0.023 0.000 1.394 239 H CB 1.185 30.933 29.762 -0.023 0.000 1.357 239 H HN 0.229 nan 8.280 nan 0.000 0.600 240 T N 0.958 115.434 114.554 -0.129 0.000 3.007 240 T HA -0.104 4.251 4.350 0.008 0.000 0.270 240 T C 1.344 176.126 174.700 0.138 0.000 1.107 240 T CA 1.268 63.358 62.100 -0.016 0.000 1.118 240 T CB 0.124 68.927 68.868 -0.110 0.000 0.889 240 T HN 0.674 nan 8.240 nan 0.000 0.506 241 Q N 0.313 120.381 119.800 0.447 0.000 2.352 241 Q HA 0.165 4.510 4.340 0.008 0.000 0.212 241 Q C 0.194 176.244 176.000 0.084 0.000 0.888 241 Q CA 0.029 55.959 55.803 0.212 0.000 0.934 241 Q CB 0.517 29.331 28.738 0.127 0.000 1.093 241 Q HN 0.398 nan 8.270 nan 0.000 0.523 242 T N 2.244 116.866 114.554 0.113 0.000 2.888 242 T HA 0.179 4.534 4.350 0.008 0.000 0.301 242 T C -0.235 174.472 174.700 0.011 0.000 1.001 242 T CA 0.585 62.709 62.100 0.040 0.000 1.147 242 T CB 0.444 69.356 68.868 0.074 0.000 0.931 242 T HN 0.013 nan 8.240 nan 0.000 0.541 243 K N 1.965 122.343 120.400 -0.036 0.000 2.502 243 K HA 0.524 4.849 4.320 0.008 0.000 0.257 243 K C -1.494 175.017 176.600 -0.148 0.000 0.938 243 K CA -1.009 55.226 56.287 -0.086 0.000 0.819 243 K CB 2.240 34.669 32.500 -0.117 0.000 1.333 243 K HN 0.258 nan 8.250 nan 0.000 0.434 244 L N 3.901 125.038 121.223 -0.142 0.000 2.276 244 L HA 0.435 4.780 4.340 0.008 0.000 0.286 244 L C -1.275 175.448 176.870 -0.244 0.000 1.024 244 L CA -0.538 54.188 54.840 -0.190 0.000 0.826 244 L CB 0.755 42.764 42.059 -0.082 0.000 1.211 244 L HN 0.463 nan 8.230 nan 0.000 0.422 245 I N 6.496 126.809 120.570 -0.430 0.000 2.321 245 I HA 0.308 4.482 4.170 0.008 0.000 0.291 245 I C -0.216 175.771 176.117 -0.217 0.000 0.998 245 I CA -0.548 60.519 61.300 -0.388 0.000 1.227 245 I CB 1.208 38.774 38.000 -0.725 0.000 1.368 245 I HN 0.523 nan 8.210 nan 0.000 0.466 246 L N 7.047 128.211 121.223 -0.098 0.000 2.272 246 L HA 0.658 5.003 4.340 0.008 0.000 0.289 246 L C -0.079 176.791 176.870 -0.001 0.000 1.032 246 L CA -0.362 54.450 54.840 -0.046 0.000 0.810 246 L CB 1.282 43.322 42.059 -0.031 0.000 1.205 246 L HN 0.831 nan 8.230 nan 0.000 0.422 247 C N 0.826 120.133 119.300 0.013 0.000 3.275 247 C HA 0.924 5.389 4.460 0.008 0.000 0.340 247 C C 0.059 175.039 174.990 -0.017 0.000 1.366 247 C CA -0.237 58.795 59.018 0.024 0.000 1.227 247 C CB 0.959 28.744 27.740 0.076 0.000 1.512 247 C HN 1.300 nan 8.230 nan 0.000 0.461 248 G N 0.353 109.127 108.800 -0.043 0.000 2.730 248 G HA2 0.289 4.254 3.960 0.008 0.000 0.686 248 G HA3 0.289 4.254 3.960 0.008 0.000 0.686 248 G C -0.443 174.415 174.900 -0.069 0.000 1.343 248 G CA 0.265 45.287 45.100 -0.130 0.000 0.826 248 G HN 1.877 nan 8.290 nan 0.000 0.582 249 Q N -0.134 119.601 119.800 -0.109 0.000 2.171 249 Q HA 0.412 4.757 4.340 0.008 0.000 0.218 249 Q C 0.521 176.664 176.000 0.239 0.000 0.822 249 Q CA 1.507 57.372 55.803 0.103 0.000 0.987 249 Q CB 0.609 29.456 28.738 0.181 0.000 1.144 249 Q HN 1.631 nan 8.270 nan 0.000 0.494 250 H N -4.973 114.232 119.070 0.226 0.000 2.883 250 H HA 0.498 5.058 4.556 0.008 0.000 0.277 250 H C 0.420 175.937 175.328 0.315 0.000 1.451 250 H CA -0.683 55.560 56.048 0.324 0.000 1.157 250 H CB 0.232 30.209 29.762 0.359 0.000 1.851 250 H HN 0.027 nan 8.280 nan 0.000 0.566 251 H N -0.883 118.487 119.070 0.500 0.000 2.535 251 H HA 0.149 4.709 4.556 0.008 0.000 0.273 251 H C -0.486 174.929 175.328 0.145 0.000 0.983 251 H CA 0.608 56.836 56.048 0.300 0.000 1.238 251 H CB 0.139 30.081 29.762 0.301 0.000 1.412 251 H HN 0.503 nan 8.280 nan 0.000 0.562 252 Y N 1.060 121.454 120.300 0.156 0.000 2.827 252 Y HA 0.172 4.726 4.550 0.008 0.000 0.373 252 Y C 0.883 176.530 175.900 -0.423 0.000 1.198 252 Y CA -0.297 57.527 58.100 -0.461 0.000 1.589 252 Y CB 0.003 37.862 38.460 -1.002 0.000 1.682 252 Y HN 0.163 nan 8.280 nan 0.000 0.506 253 L N 0.230 121.325 121.223 -0.213 0.000 2.376 253 L HA -0.176 4.169 4.340 0.008 0.000 0.219 253 L C 2.353 179.098 176.870 -0.209 0.000 1.133 253 L CA 0.701 55.409 54.840 -0.219 0.000 0.816 253 L CB -0.377 41.587 42.059 -0.159 0.000 0.933 253 L HN 0.645 nan 8.230 nan 0.000 0.449 254 H N -2.490 116.391 119.070 -0.316 0.000 2.546 254 H HA -0.115 4.445 4.556 0.008 0.000 0.277 254 H C 1.486 176.794 175.328 -0.033 0.000 1.004 254 H CA 0.445 56.383 56.048 -0.182 0.000 1.231 254 H CB -0.364 29.272 29.762 -0.209 0.000 1.382 254 H HN 0.346 nan 8.280 nan 0.000 0.580 255 W N 1.910 122.785 121.300 -0.708 0.000 2.525 255 W HA 0.091 4.756 4.660 0.007 0.000 0.288 255 W C 2.388 178.545 176.519 -0.603 0.000 1.200 255 W CA 1.512 58.438 57.345 -0.698 0.000 1.349 255 W CB -0.472 28.601 29.460 -0.646 0.000 1.102 255 W HN 0.389 nan 8.180 nan 0.000 0.558 256 S N -1.570 113.935 115.700 -0.326 0.000 2.520 256 S HA 0.096 4.571 4.470 0.008 0.000 0.219 256 S C 0.775 175.219 174.600 -0.259 0.000 1.028 256 S CA 0.147 58.053 58.200 -0.490 0.000 0.921 256 S CB 0.062 62.767 63.200 -0.825 0.000 0.844 256 S HN -0.068 nan 8.310 nan 0.000 0.495 257 E N 2.434 122.491 120.200 -0.237 0.000 2.736 257 E HA 0.170 4.525 4.350 0.008 0.000 0.208 257 E C 0.985 177.456 176.600 -0.215 0.000 0.996 257 E CA 0.435 56.716 56.400 -0.199 0.000 1.104 257 E CB 0.403 29.977 29.700 -0.210 0.000 1.111 257 E HN 0.753 nan 8.360 nan 0.000 0.455 258 T N -2.685 111.762 114.554 -0.178 0.000 2.951 258 T HA -0.077 4.278 4.350 0.008 0.000 0.268 258 T C 1.510 176.138 174.700 -0.119 0.000 1.073 258 T CA 1.050 63.056 62.100 -0.156 0.000 1.134 258 T CB -0.119 68.681 68.868 -0.114 0.000 0.884 258 T HN 0.103 nan 8.240 nan 0.000 0.479 259 N N 1.109 119.754 118.700 -0.091 0.000 2.120 259 N HA -0.084 4.660 4.740 0.008 0.000 0.188 259 N C 2.127 177.615 175.510 -0.036 0.000 1.024 259 N CA 1.272 54.289 53.050 -0.055 0.000 0.852 259 N CB -0.238 38.226 38.487 -0.037 0.000 1.003 259 N HN 0.388 nan 8.380 nan 0.000 0.424 260 S N 0.635 116.312 115.700 -0.038 0.000 2.355 260 S HA -0.005 4.470 4.470 0.008 0.000 0.222 260 S C 1.878 176.506 174.600 0.046 0.000 1.031 260 S CA 0.683 58.905 58.200 0.037 0.000 0.993 260 S CB -0.256 63.001 63.200 0.095 0.000 0.859 260 S HN 0.207 nan 8.310 nan 0.000 0.453 261 I N 1.615 122.068 120.570 -0.196 0.000 2.163 261 I HA -0.175 4.000 4.170 0.008 0.000 0.243 261 I C 2.166 178.260 176.117 -0.038 0.000 1.085 261 I CA 0.953 62.071 61.300 -0.302 0.000 1.347 261 I CB -0.355 37.335 38.000 -0.517 0.000 1.044 261 I HN 0.328 nan 8.210 nan 0.000 0.408 262 L N 0.774 121.964 121.223 -0.055 0.000 2.141 262 L HA -0.194 4.151 4.340 0.008 0.000 0.209 262 L C 3.073 179.948 176.870 0.009 0.000 1.094 262 L CA 2.305 57.125 54.840 -0.034 0.000 0.763 262 L CB -1.743 40.282 42.059 -0.056 0.000 0.908 262 L HN 0.385 nan 8.230 nan 0.000 0.437 263 E N 0.554 120.773 120.200 0.031 0.000 2.051 263 E HA -0.228 4.127 4.350 0.008 0.000 0.192 263 E C 2.077 178.720 176.600 0.072 0.000 0.991 263 E CA 1.225 57.653 56.400 0.046 0.000 0.799 263 E CB -0.368 29.361 29.700 0.049 0.000 0.748 263 E HN 0.327 nan 8.360 nan 0.000 0.449 264 K N 0.191 120.667 120.400 0.125 0.000 2.097 264 K HA -0.012 4.313 4.320 0.008 0.000 0.206 264 K C 2.280 178.952 176.600 0.119 0.000 1.049 264 K CA 1.187 57.557 56.287 0.137 0.000 0.933 264 K CB -0.670 31.974 32.500 0.241 0.000 0.717 264 K HN 0.349 nan 8.250 nan 0.000 0.442 265 V N 1.788 121.774 119.914 0.119 0.000 2.307 265 V HA -0.218 3.906 4.120 0.008 0.000 0.245 265 V C 2.468 178.617 176.094 0.091 0.000 1.045 265 V CA 1.888 64.261 62.300 0.122 0.000 1.024 265 V CB -0.408 31.474 31.823 0.097 0.000 0.651 265 V HN 0.304 nan 8.190 nan 0.000 0.449 266 E N -0.734 119.497 120.200 0.053 0.000 2.049 266 E HA -0.364 3.991 4.350 0.008 0.000 0.198 266 E C 2.155 178.786 176.600 0.052 0.000 1.007 266 E CA 1.747 58.171 56.400 0.039 0.000 0.809 266 E CB -0.582 29.130 29.700 0.021 0.000 0.749 266 E HN 0.820 nan 8.360 nan 0.000 0.450 267 Q N -0.278 119.554 119.800 0.053 0.000 2.045 267 Q HA -0.226 4.119 4.340 0.008 0.000 0.206 267 Q C 2.400 178.439 176.000 0.065 0.000 0.991 267 Q CA 2.079 57.913 55.803 0.052 0.000 0.851 267 Q CB -0.389 28.378 28.738 0.047 0.000 0.911 267 Q HN 0.388 nan 8.270 nan 0.000 0.418 268 L N 0.605 121.874 121.223 0.077 0.000 2.013 268 L HA -0.196 4.149 4.340 0.008 0.000 0.212 268 L C 2.099 179.043 176.870 0.122 0.000 1.073 268 L CA 1.754 56.649 54.840 0.092 0.000 0.753 268 L CB -0.515 41.598 42.059 0.091 0.000 0.890 268 L HN 0.363 nan 8.230 nan 0.000 0.432 269 L N -1.333 119.953 121.223 0.105 0.000 2.093 269 L HA -0.144 4.200 4.340 0.008 0.000 0.208 269 L C 2.421 179.346 176.870 0.091 0.000 1.085 269 L CA 1.220 56.116 54.840 0.093 0.000 0.755 269 L CB -0.658 41.448 42.059 0.078 0.000 0.904 269 L HN 0.228 nan 8.230 nan 0.000 0.435 270 S N -0.025 115.719 115.700 0.074 0.000 2.423 270 S HA -0.130 4.345 4.470 0.008 0.000 0.231 270 S C 1.213 175.853 174.600 0.067 0.000 1.014 270 S CA 1.292 59.528 58.200 0.059 0.000 0.965 270 S CB -0.298 62.929 63.200 0.044 0.000 0.785 270 S HN 0.536 nan 8.310 nan 0.000 0.495 271 N N -0.116 118.633 118.700 0.081 0.000 2.200 271 N HA 0.080 4.825 4.740 0.008 0.000 0.224 271 N C -0.205 175.355 175.510 0.084 0.000 1.179 271 N CA -0.091 53.000 53.050 0.068 0.000 0.877 271 N CB 0.470 38.986 38.487 0.049 0.000 1.072 271 N HN 0.228 nan 8.380 nan 0.000 0.519 272 H N 1.308 120.398 119.070 0.032 0.000 2.690 272 H HA 0.161 4.722 4.556 0.009 0.000 0.314 272 H C 0.617 175.964 175.328 0.032 0.000 1.069 272 H CA 0.593 56.661 56.048 0.033 0.000 1.436 272 H CB 0.950 30.715 29.762 0.005 0.000 1.462 272 H HN 0.362 nan 8.280 nan 0.000 0.511 273 E N 3.123 123.343 120.200 0.033 0.000 2.476 273 E HA 0.060 4.414 4.350 0.008 0.000 0.191 273 E C 1.360 178.058 176.600 0.163 0.000 1.064 273 E CA 0.700 57.146 56.400 0.077 0.000 0.866 273 E CB -0.192 29.504 29.700 -0.007 0.000 0.952 273 E HN 0.751 nan 8.360 nan 0.000 0.492 274 K N -0.956 119.674 120.400 0.383 0.000 2.619 274 K HA 0.757 5.081 4.320 0.008 0.000 0.201 274 K C 0.259 176.917 176.600 0.097 0.000 1.090 274 K CA 0.582 57.009 56.287 0.234 0.000 1.063 274 K CB -0.419 32.248 32.500 0.278 0.000 0.810 274 K HN 1.313 nan 8.250 nan 0.000 0.506 275 L N 0.000 121.257 121.223 0.056 0.000 2.949 275 L HA 0.000 4.345 4.340 0.008 0.000 0.249 275 L CA 0.000 54.905 54.840 0.109 0.000 0.813 275 L CB 0.000 42.110 42.059 0.084 0.000 0.961 275 L HN 0.000 nan 8.230 nan 0.000 0.502