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 2gpl_1_G DATA FIRST_RESID 6 DATA SEQUENCE AGYDRHITEF SKSGRLYQVE YAFKATNQNI NSLAVRGKDC TVVISQKKVP DATA SEQUENCE DKLLDPTTVS YIFCISRTIG MVVNGPIPDA RNAALRAKAE AAEFRYKYGY DATA SEQUENCE DMPCDVLAKR MANLSQIYTQ RAYMRPLGVI LTFVSVDELG PSIYKTDPAG DATA SEQUENCE YYVGYKATAT GPKQQEITTN LENHXXXXNX WEKVVEFAIT HMIDALGTEF DATA SEQUENCE SKNDLEVGVA TKDXKFFTLS AENIEERLVA IAEQD 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 6 A HA 0.000 nan 4.320 nan 0.000 0.244 6 A C 0.000 177.502 177.584 -0.136 0.000 1.274 6 A CA 0.000 51.988 52.037 -0.082 0.000 0.836 6 A CB 0.000 18.954 19.000 -0.076 0.000 0.831 7 G N -1.027 107.600 108.800 -0.289 0.000 2.653 7 G HA2 0.072 4.032 3.960 0.000 0.000 0.212 7 G HA3 0.072 4.032 3.960 0.000 0.000 0.212 7 G C 0.793 175.474 174.900 -0.365 0.000 1.138 7 G CA 1.343 46.262 45.100 -0.302 0.000 0.782 7 G HN 0.472 nan 8.290 nan 0.000 0.535 8 Y N 0.876 121.049 120.300 -0.212 0.000 2.490 8 Y HA 0.052 4.602 4.550 0.000 0.000 0.281 8 Y C 1.960 177.800 175.900 -0.100 0.000 1.174 8 Y CA -0.424 57.499 58.100 -0.295 0.000 1.295 8 Y CB 0.192 38.564 38.460 -0.147 0.000 1.062 8 Y HN 0.380 nan 8.280 nan 0.000 0.522 9 D N -0.161 120.300 120.400 0.102 0.000 2.358 9 D HA -0.096 4.544 4.640 0.000 0.000 0.241 9 D C 1.038 177.454 176.300 0.193 0.000 1.094 9 D CA 0.444 54.528 54.000 0.141 0.000 0.907 9 D CB -0.007 40.878 40.800 0.141 0.000 0.893 9 D HN 0.336 nan 8.370 nan 0.000 0.528 10 R N -1.053 119.551 120.500 0.174 0.000 2.509 10 R HA 0.180 4.520 4.340 0.000 0.000 0.297 10 R C 1.100 177.661 176.300 0.436 0.000 0.951 10 R CA -0.177 56.082 56.100 0.264 0.000 1.103 10 R CB 0.303 30.701 30.300 0.163 0.000 1.283 10 R HN 0.401 nan 8.270 nan 0.000 0.534 11 H N 0.221 119.405 119.070 0.189 0.000 2.557 11 H HA 0.216 4.772 4.556 0.000 0.000 0.281 11 H C 0.965 176.349 175.328 0.093 0.000 0.990 11 H CA 0.182 56.321 56.048 0.152 0.000 1.278 11 H CB 0.844 30.697 29.762 0.152 0.000 1.451 11 H HN 0.048 nan 8.280 nan 0.000 0.516 12 I N -0.954 119.740 120.570 0.206 0.000 3.067 12 I HA 0.404 4.574 4.170 0.000 0.000 0.312 12 I C 0.837 176.994 176.117 0.066 0.000 1.073 12 I CA -1.041 60.324 61.300 0.108 0.000 1.016 12 I CB 2.035 40.082 38.000 0.079 0.000 1.227 12 I HN -0.095 nan 8.210 nan 0.000 0.456 13 T N -0.928 113.637 114.554 0.018 0.000 3.560 13 T HA 0.393 4.743 4.350 0.000 0.000 0.350 13 T C 0.652 175.280 174.700 -0.120 0.000 1.264 13 T CA 0.823 62.894 62.100 -0.048 0.000 0.924 13 T CB 0.198 69.034 68.868 -0.054 0.000 1.997 13 T HN 0.953 nan 8.240 nan 0.000 0.553 14 E N -0.306 119.905 120.200 0.019 0.000 3.948 14 E HA -0.229 4.121 4.350 0.000 0.000 0.200 14 E C -0.792 175.821 176.600 0.022 0.000 1.198 14 E CA 1.889 58.294 56.400 0.009 0.000 2.232 14 E CB -1.074 28.621 29.700 -0.008 0.000 1.824 14 E HN 0.558 nan 8.360 nan 0.000 0.346 15 F N -1.385 118.583 119.950 0.030 0.000 2.641 15 F HA 0.246 4.773 4.527 0.000 0.000 0.308 15 F C 0.853 176.672 175.800 0.032 0.000 1.105 15 F CA 0.089 58.095 58.000 0.011 0.000 0.964 15 F CB 1.711 40.714 39.000 0.005 0.000 1.294 15 F HN 0.194 nan 8.300 nan 0.000 0.442 16 S N 0.874 116.722 115.700 0.247 0.000 2.433 16 S HA 0.126 4.597 4.470 0.000 0.000 0.216 16 S C 1.280 175.971 174.600 0.151 0.000 1.031 16 S CA 0.291 58.611 58.200 0.200 0.000 0.931 16 S CB -0.095 63.243 63.200 0.231 0.000 0.875 16 S HN 0.633 nan 8.310 nan 0.000 0.553 17 K N 2.219 122.606 120.400 -0.021 0.000 2.361 17 K HA 0.156 4.476 4.320 0.000 0.000 0.196 17 K C 0.959 177.565 176.600 0.009 0.000 1.039 17 K CA 0.614 56.900 56.287 -0.001 0.000 1.001 17 K CB -0.124 32.374 32.500 -0.004 0.000 0.795 17 K HN 0.604 nan 8.250 nan 0.000 0.495 18 S N 1.196 116.899 115.700 0.004 0.000 3.198 18 S HA -0.231 4.239 4.470 0.000 0.000 0.308 18 S C 1.150 175.754 174.600 0.008 0.000 0.601 18 S CA 0.438 58.610 58.200 -0.047 0.000 1.295 18 S CB -2.334 60.768 63.200 -0.163 0.000 0.726 18 S HN 0.546 nan 8.310 nan 0.000 0.338 19 G N 0.243 109.049 108.800 0.010 0.000 2.475 19 G HA2 -0.344 3.616 3.960 0.000 0.000 0.321 19 G HA3 -0.344 3.616 3.960 0.000 0.000 0.321 19 G C 0.272 175.270 174.900 0.163 0.000 0.922 19 G CA 1.068 46.172 45.100 0.007 0.000 0.843 19 G HN 0.830 nan 8.290 nan 0.000 0.511 20 R N -1.490 119.048 120.500 0.063 0.000 2.758 20 R HA 0.708 5.048 4.340 0.000 0.000 0.265 20 R C 0.022 176.211 176.300 -0.186 0.000 1.016 20 R CA -0.956 55.067 56.100 -0.129 0.000 1.040 20 R CB 1.198 31.244 30.300 -0.423 0.000 1.152 20 R HN 0.127 nan 8.270 nan 0.000 0.503 21 L N 3.075 124.135 121.223 -0.271 0.000 2.408 21 L HA 0.264 4.604 4.340 0.000 0.000 0.257 21 L C 0.074 176.762 176.870 -0.303 0.000 1.053 21 L CA -0.396 54.298 54.840 -0.242 0.000 0.922 21 L CB 0.620 42.570 42.059 -0.183 0.000 1.261 21 L HN 0.715 nan 8.230 nan 0.000 0.458 22 Y N 0.189 120.370 120.300 -0.199 0.000 2.151 22 Y HA -0.288 4.262 4.550 0.000 0.000 0.284 22 Y C 2.495 177.986 175.900 -0.681 0.000 1.166 22 Y CA 1.395 59.198 58.100 -0.495 0.000 1.163 22 Y CB -0.050 38.121 38.460 -0.480 0.000 0.974 22 Y HN 0.554 nan 8.280 nan 0.000 0.511 23 Q N -0.371 119.323 119.800 -0.177 0.000 2.181 23 Q HA -0.141 4.199 4.340 0.000 0.000 0.205 23 Q C 2.510 178.510 176.000 -0.001 0.000 0.980 23 Q CA 1.328 57.100 55.803 -0.052 0.000 0.862 23 Q CB -0.647 28.118 28.738 0.045 0.000 0.905 23 Q HN 0.413 nan 8.270 nan 0.000 0.429 24 V N 1.060 120.968 119.914 -0.010 0.000 2.453 24 V HA -0.209 3.911 4.120 0.000 0.000 0.247 24 V C 2.046 178.282 176.094 0.237 0.000 1.048 24 V CA 1.579 63.943 62.300 0.106 0.000 1.049 24 V CB -0.377 31.506 31.823 0.099 0.000 0.672 24 V HN 0.373 nan 8.190 nan 0.000 0.457 25 E N -0.573 119.666 120.200 0.065 0.000 2.072 25 E HA -0.204 4.146 4.350 0.000 0.000 0.191 25 E C 2.184 178.977 176.600 0.321 0.000 0.985 25 E CA 1.481 57.955 56.400 0.123 0.000 0.801 25 E CB -0.200 29.477 29.700 -0.038 0.000 0.750 25 E HN 0.651 nan 8.360 nan 0.000 0.452 26 Y N 0.393 120.818 120.300 0.208 0.000 2.373 26 Y HA -0.000 4.550 4.550 0.000 0.000 0.293 26 Y C 2.293 178.281 175.900 0.146 0.000 1.129 26 Y CA 0.359 58.557 58.100 0.163 0.000 1.226 26 Y CB -0.987 37.553 38.460 0.133 0.000 1.000 26 Y HN 0.030 nan 8.280 nan 0.000 0.549 27 A N -0.437 122.553 122.820 0.284 0.000 1.930 27 A HA -0.145 4.175 4.320 0.000 0.000 0.217 27 A C 2.030 179.686 177.584 0.120 0.000 1.175 27 A CA 1.091 53.217 52.037 0.148 0.000 0.627 27 A CB -1.235 17.807 19.000 0.070 0.000 0.815 27 A HN 0.341 nan 8.150 nan 0.000 0.443 28 F N -0.000 120.010 119.950 0.100 0.000 2.171 28 F HA -0.143 4.384 4.527 0.000 0.000 0.300 28 F C 2.302 178.151 175.800 0.083 0.000 1.090 28 F CA 1.902 59.951 58.000 0.082 0.000 1.293 28 F CB -0.042 39.001 39.000 0.072 0.000 1.013 28 F HN 0.056 nan 8.300 nan 0.000 0.486 29 K N 0.505 121.088 120.400 0.306 0.000 2.063 29 K HA -0.121 4.199 4.320 0.000 0.000 0.208 29 K C 2.138 178.812 176.600 0.125 0.000 1.048 29 K CA 1.319 57.724 56.287 0.197 0.000 0.928 29 K CB -0.858 31.753 32.500 0.185 0.000 0.713 29 K HN 0.167 nan 8.250 nan 0.000 0.442 30 A N 0.016 122.903 122.820 0.111 0.000 2.019 30 A HA -0.160 4.160 4.320 0.000 0.000 0.219 30 A C 2.036 179.647 177.584 0.044 0.000 1.164 30 A CA 2.251 54.326 52.037 0.064 0.000 0.644 30 A CB -1.259 17.774 19.000 0.055 0.000 0.805 30 A HN 0.554 nan 8.150 nan 0.000 0.449 31 T N -2.596 111.984 114.554 0.042 0.000 3.077 31 T HA -0.077 4.273 4.350 0.000 0.000 0.269 31 T C 1.013 175.723 174.700 0.018 0.000 1.146 31 T CA 1.529 63.639 62.100 0.018 0.000 1.091 31 T CB -0.423 68.445 68.868 -0.001 0.000 0.892 31 T HN 0.370 nan 8.240 nan 0.000 0.533 32 N N 0.561 119.280 118.700 0.031 0.000 2.184 32 N HA 0.116 4.856 4.740 0.000 0.000 0.206 32 N C 0.911 176.421 175.510 0.000 0.000 1.151 32 N CA -0.049 53.009 53.050 0.014 0.000 0.878 32 N CB 0.074 38.581 38.487 0.033 0.000 1.014 32 N HN 0.572 nan 8.380 nan 0.000 0.512 33 Q N 1.076 120.881 119.800 0.007 0.000 2.430 33 Q HA 0.006 4.346 4.340 0.000 0.000 0.194 33 Q C -0.312 175.682 176.000 -0.010 0.000 0.895 33 Q CA 0.654 56.461 55.803 0.007 0.000 1.034 33 Q CB -0.792 27.958 28.738 0.020 0.000 1.061 33 Q HN 0.300 nan 8.270 nan 0.000 0.518 34 N N -0.468 118.191 118.700 -0.067 0.000 3.262 34 N HA 0.038 4.778 4.740 0.000 0.000 0.168 34 N C -1.460 174.009 175.510 -0.068 0.000 1.135 34 N CA -0.246 52.775 53.050 -0.048 0.000 2.492 34 N CB 0.397 38.868 38.487 -0.026 0.000 1.319 34 N HN 0.037 nan 8.380 nan 0.000 0.744 35 I N 1.299 121.799 120.570 -0.117 0.000 2.441 35 I HA 0.425 4.595 4.170 0.000 0.000 0.295 35 I C -0.153 175.906 176.117 -0.096 0.000 0.994 35 I CA -0.482 60.736 61.300 -0.137 0.000 1.144 35 I CB 1.444 39.277 38.000 -0.278 0.000 1.314 35 I HN 0.139 nan 8.210 nan 0.000 0.445 36 N N 3.688 122.351 118.700 -0.061 0.000 2.370 36 N HA 0.622 5.362 4.740 0.000 0.000 0.303 36 N C -0.692 174.787 175.510 -0.051 0.000 1.103 36 N CA -0.271 52.757 53.050 -0.037 0.000 0.848 36 N CB 2.560 41.049 38.487 0.003 0.000 1.235 36 N HN 0.691 nan 8.380 nan 0.000 0.496 37 S N 0.061 115.734 115.700 -0.045 0.000 2.579 37 S HA 0.789 5.259 4.470 0.000 0.000 0.272 37 S C -1.214 173.363 174.600 -0.039 0.000 1.141 37 S CA -0.824 57.346 58.200 -0.049 0.000 0.843 37 S CB 1.751 64.918 63.200 -0.054 0.000 1.122 37 S HN 0.470 nan 8.310 nan 0.000 0.468 38 L N -1.606 119.597 121.223 -0.034 0.000 2.540 38 L HA 1.078 5.418 4.340 0.000 0.000 0.256 38 L C -0.984 175.872 176.870 -0.024 0.000 1.001 38 L CA -0.906 53.917 54.840 -0.029 0.000 0.843 38 L CB 1.266 43.327 42.059 0.003 0.000 1.436 38 L HN 1.287 nan 8.230 nan 0.000 0.410 39 A N 1.379 124.179 122.820 -0.034 0.000 2.414 39 A HA 0.954 5.274 4.320 0.000 0.000 0.306 39 A C -0.824 176.747 177.584 -0.021 0.000 1.054 39 A CA -0.112 51.911 52.037 -0.022 0.000 0.724 39 A CB 1.847 20.827 19.000 -0.034 0.000 1.267 39 A HN 1.962 nan 8.150 nan 0.000 0.418 40 V N -0.676 119.226 119.914 -0.020 0.000 3.040 40 V HA 0.784 4.905 4.120 0.000 0.000 0.312 40 V C -0.630 175.424 176.094 -0.066 0.000 1.115 40 V CA -1.200 61.062 62.300 -0.064 0.000 0.998 40 V CB 1.865 33.617 31.823 -0.118 0.000 1.042 40 V HN 0.886 nan 8.190 nan 0.000 0.433 41 R N 1.697 122.142 120.500 -0.091 0.000 2.338 41 R HA 0.683 5.024 4.340 0.000 0.000 0.317 41 R C 0.483 176.728 176.300 -0.092 0.000 0.968 41 R CA -0.076 55.988 56.100 -0.061 0.000 0.849 41 R CB 1.940 32.219 30.300 -0.035 0.000 1.128 41 R HN 1.115 nan 8.270 nan 0.000 0.448 42 G N 1.024 109.795 108.800 -0.049 0.000 2.494 42 G HA2 0.016 3.976 3.960 0.000 0.000 0.270 42 G HA3 0.016 3.976 3.960 0.000 0.000 0.270 42 G C 0.375 175.264 174.900 -0.018 0.000 1.423 42 G CA -0.398 44.676 45.100 -0.043 0.000 1.055 42 G HN 0.527 nan 8.290 nan 0.000 0.536 43 K N -0.828 119.573 120.400 0.002 0.000 2.167 43 K HA -0.026 4.294 4.320 0.000 0.000 0.203 43 K C 0.348 176.966 176.600 0.030 0.000 1.052 43 K CA 1.583 57.878 56.287 0.012 0.000 0.956 43 K CB 0.204 32.715 32.500 0.018 0.000 0.735 43 K HN 0.564 nan 8.250 nan 0.000 0.451 44 D N -1.016 119.413 120.400 0.048 0.000 2.881 44 D HA 0.059 4.699 4.640 0.000 0.000 0.325 44 D C -0.460 175.886 176.300 0.075 0.000 1.621 44 D CA -0.604 53.432 54.000 0.060 0.000 0.785 44 D CB -0.984 39.856 40.800 0.067 0.000 1.233 44 D HN 0.185 nan 8.370 nan 0.000 0.447 45 C N -1.698 117.642 119.300 0.066 0.000 3.318 45 C HA 0.955 5.415 4.460 0.000 0.000 0.322 45 C C -0.849 174.161 174.990 0.034 0.000 1.398 45 C CA -0.474 58.580 59.018 0.060 0.000 1.339 45 C CB 1.586 29.394 27.740 0.114 0.000 1.668 45 C HN 0.143 nan 8.230 nan 0.000 0.462 46 T N 1.230 115.792 114.554 0.013 0.000 2.921 46 T HA 0.677 5.027 4.350 0.000 0.000 0.297 46 T C -0.830 173.867 174.700 -0.005 0.000 1.013 46 T CA -0.331 61.778 62.100 0.015 0.000 0.990 46 T CB 1.593 70.486 68.868 0.043 0.000 1.023 46 T HN 0.862 nan 8.240 nan 0.000 0.447 47 V N 3.117 123.032 119.914 0.002 0.000 2.769 47 V HA 0.841 4.961 4.120 0.000 0.000 0.312 47 V C -0.439 175.662 176.094 0.012 0.000 1.061 47 V CA -0.913 61.385 62.300 -0.004 0.000 0.931 47 V CB 1.995 33.837 31.823 0.031 0.000 1.010 47 V HN 0.830 nan 8.190 nan 0.000 0.433 48 V N 1.945 121.866 119.914 0.011 0.000 2.569 48 V HA 0.742 4.862 4.120 0.000 0.000 0.301 48 V C -1.065 175.025 176.094 -0.006 0.000 1.044 48 V CA -0.588 61.719 62.300 0.013 0.000 0.874 48 V CB 1.473 33.317 31.823 0.035 0.000 1.002 48 V HN 0.580 nan 8.190 nan 0.000 0.424 49 I N 3.674 124.233 120.570 -0.019 0.000 2.525 49 I HA 0.847 5.017 4.170 0.000 0.000 0.301 49 I C 0.290 176.364 176.117 -0.070 0.000 0.992 49 I CA 0.109 61.378 61.300 -0.052 0.000 1.162 49 I CB 2.017 39.981 38.000 -0.060 0.000 1.332 49 I HN 0.936 nan 8.210 nan 0.000 0.458 50 S N 4.117 119.758 115.700 -0.100 0.000 2.543 50 S HA 0.456 4.926 4.470 0.000 0.000 0.271 50 S C -1.157 173.360 174.600 -0.139 0.000 1.148 50 S CA -0.760 57.382 58.200 -0.098 0.000 0.914 50 S CB 0.973 64.141 63.200 -0.054 0.000 1.096 50 S HN 0.551 nan 8.310 nan 0.000 0.471 51 Q N 2.351 122.066 119.800 -0.141 0.000 2.364 51 Q HA 0.224 4.564 4.340 0.000 0.000 0.267 51 Q C -0.451 175.498 176.000 -0.085 0.000 0.999 51 Q CA 0.308 56.028 55.803 -0.138 0.000 0.886 51 Q CB 0.628 29.327 28.738 -0.066 0.000 1.243 51 Q HN 0.467 nan 8.270 nan 0.000 0.415 52 K N 2.713 123.078 120.400 -0.059 0.000 2.483 52 K HA 0.282 4.603 4.320 0.000 0.000 0.256 52 K C -1.278 175.329 176.600 0.013 0.000 0.961 52 K CA -0.460 55.822 56.287 -0.009 0.000 0.873 52 K CB 0.704 33.199 32.500 -0.008 0.000 1.107 52 K HN 0.345 nan 8.250 nan 0.000 0.432 53 K N 3.325 123.739 120.400 0.023 0.000 2.450 53 K HA 0.323 4.643 4.320 0.000 0.000 0.257 53 K C -1.097 175.528 176.600 0.042 0.000 0.953 53 K CA -0.902 55.403 56.287 0.030 0.000 0.844 53 K CB 2.244 34.754 32.500 0.018 0.000 1.103 53 K HN 0.224 nan 8.250 nan 0.000 0.429 54 V N 5.093 125.029 119.914 0.037 0.000 2.266 54 V HA 0.117 4.237 4.120 0.000 0.000 0.271 54 V C -0.995 175.116 176.094 0.029 0.000 1.032 54 V CA -1.154 61.167 62.300 0.036 0.000 0.806 54 V CB 0.508 32.348 31.823 0.029 0.000 1.052 54 V HN 0.792 nan 8.190 nan 0.000 0.449 55 P HA -0.089 nan 4.420 nan 0.000 0.212 55 P C 0.429 177.741 177.300 0.019 0.000 1.180 55 P CA 0.782 63.896 63.100 0.023 0.000 0.906 55 P CB 0.298 32.012 31.700 0.023 0.000 0.782 56 D N 0.128 120.539 120.400 0.019 0.000 2.424 56 D HA -0.005 4.635 4.640 0.000 0.000 0.244 56 D C 1.117 177.425 176.300 0.013 0.000 1.134 56 D CA 0.154 54.163 54.000 0.015 0.000 0.881 56 D CB 1.025 41.834 40.800 0.014 0.000 1.191 56 D HN 0.035 nan 8.370 nan 0.000 0.445 57 K N 2.721 123.127 120.400 0.011 0.000 2.296 57 K HA 0.014 4.335 4.320 0.000 0.000 0.200 57 K C 1.731 178.336 176.600 0.008 0.000 1.048 57 K CA 0.436 56.728 56.287 0.010 0.000 0.966 57 K CB 0.267 32.772 32.500 0.008 0.000 0.754 57 K HN 0.447 nan 8.250 nan 0.000 0.466 58 L N 1.194 122.422 121.223 0.008 0.000 2.478 58 L HA 0.033 4.373 4.340 0.000 0.000 0.223 58 L C 0.969 177.843 176.870 0.006 0.000 1.140 58 L CA 0.080 54.924 54.840 0.006 0.000 0.842 58 L CB -0.200 41.863 42.059 0.006 0.000 0.953 58 L HN 0.109 nan 8.230 nan 0.000 0.452 59 L N 0.263 121.491 121.223 0.008 0.000 2.464 59 L HA 0.039 4.379 4.340 0.000 0.000 0.264 59 L C 0.312 177.185 176.870 0.005 0.000 1.199 59 L CA -0.078 54.767 54.840 0.007 0.000 0.818 59 L CB 0.403 42.469 42.059 0.011 0.000 1.102 59 L HN -0.045 nan 8.230 nan 0.000 0.473 60 D N 2.598 122.999 120.400 0.001 0.000 2.485 60 D HA 0.210 4.851 4.640 0.000 0.000 0.221 60 D C -1.695 174.603 176.300 -0.003 0.000 1.112 60 D CA -2.204 51.795 54.000 -0.001 0.000 0.911 60 D CB 1.252 42.050 40.800 -0.004 0.000 1.019 60 D HN 0.104 nan 8.370 nan 0.000 0.516 61 P HA -0.246 nan 4.420 nan 0.000 0.222 61 P C 1.291 178.586 177.300 -0.008 0.000 1.154 61 P CA 1.978 65.078 63.100 0.001 0.000 0.874 61 P CB 0.020 31.723 31.700 0.005 0.000 0.787 62 T N -4.999 109.549 114.554 -0.011 0.000 2.962 62 T HA -0.108 4.242 4.350 0.000 0.000 0.270 62 T C 1.447 176.128 174.700 -0.032 0.000 1.088 62 T CA 1.664 63.753 62.100 -0.018 0.000 1.127 62 T CB -1.386 67.474 68.868 -0.014 0.000 0.883 62 T HN 0.250 nan 8.240 nan 0.000 0.493 63 T N -0.664 113.871 114.554 -0.032 0.000 3.145 63 T HA 0.407 4.757 4.350 0.000 0.000 0.255 63 T C 0.216 174.875 174.700 -0.069 0.000 1.039 63 T CA -0.532 61.539 62.100 -0.048 0.000 0.928 63 T CB -0.212 68.636 68.868 -0.034 0.000 1.029 63 T HN 0.192 nan 8.240 nan 0.000 0.554 64 V N 2.130 122.010 119.914 -0.056 0.000 2.277 64 V HA 0.660 4.780 4.120 0.000 0.000 0.269 64 V C -0.060 175.991 176.094 -0.071 0.000 1.036 64 V CA -0.478 61.790 62.300 -0.055 0.000 0.821 64 V CB 0.399 32.228 31.823 0.011 0.000 1.052 64 V HN 0.502 nan 8.190 nan 0.000 0.462 65 S N 3.266 118.844 115.700 -0.204 0.000 2.588 65 S HA 0.713 5.183 4.470 0.000 0.000 0.275 65 S C -0.840 173.474 174.600 -0.477 0.000 1.130 65 S CA -0.321 57.742 58.200 -0.229 0.000 0.855 65 S CB 1.662 64.695 63.200 -0.277 0.000 1.116 65 S HN 0.511 nan 8.310 nan 0.000 0.472 66 Y N 1.596 121.733 120.300 -0.272 0.000 2.675 66 Y HA 0.523 5.073 4.550 0.000 0.000 0.248 66 Y C -0.066 175.679 175.900 -0.258 0.000 1.161 66 Y CA -0.233 57.738 58.100 -0.215 0.000 1.203 66 Y CB 0.638 39.067 38.460 -0.052 0.000 1.262 66 Y HN 0.422 nan 8.280 nan 0.000 0.544 67 I N 0.589 120.956 120.570 -0.338 0.000 2.441 67 I HA 0.365 4.535 4.170 0.000 0.000 0.295 67 I C -1.062 174.787 176.117 -0.447 0.000 0.994 67 I CA -0.656 60.536 61.300 -0.180 0.000 1.144 67 I CB 1.609 39.594 38.000 -0.025 0.000 1.314 67 I HN -0.135 nan 8.210 nan 0.000 0.445 68 F N 3.296 123.255 119.950 0.014 0.000 2.576 68 F HA 0.374 4.901 4.527 0.000 0.000 0.313 68 F C -0.279 175.526 175.800 0.008 0.000 1.078 68 F CA -0.702 57.304 58.000 0.010 0.000 0.921 68 F CB 1.641 40.619 39.000 -0.037 0.000 1.232 68 F HN 0.263 nan 8.300 nan 0.000 0.459 69 C N 4.513 123.975 119.300 0.270 0.000 2.168 69 C HA 0.301 4.761 4.460 0.000 0.000 0.333 69 C C 1.812 176.875 174.990 0.122 0.000 1.106 69 C CA -0.604 58.542 59.018 0.215 0.000 1.574 69 C CB -1.276 26.632 27.740 0.280 0.000 2.055 69 C HN 0.635 nan 8.230 nan 0.000 0.473 70 I N 2.280 122.867 120.570 0.029 0.000 2.233 70 I HA -0.032 4.138 4.170 0.000 0.000 0.243 70 I C 1.556 177.688 176.117 0.024 0.000 1.093 70 I CA 1.470 62.788 61.300 0.028 0.000 1.380 70 I CB -0.887 37.130 38.000 0.028 0.000 1.067 70 I HN 0.729 nan 8.210 nan 0.000 0.413 71 S N -0.925 114.787 115.700 0.021 0.000 2.705 71 S HA 0.431 4.901 4.470 0.000 0.000 0.280 71 S C 0.616 175.262 174.600 0.077 0.000 1.174 71 S CA -0.723 57.499 58.200 0.036 0.000 0.823 71 S CB 2.254 65.456 63.200 0.003 0.000 1.162 71 S HN 0.020 nan 8.310 nan 0.000 0.487 72 R N 0.767 121.315 120.500 0.081 0.000 2.139 72 R HA -0.070 4.270 4.340 0.000 0.000 0.243 72 R C 1.842 178.222 176.300 0.133 0.000 1.145 72 R CA 2.908 59.073 56.100 0.108 0.000 0.976 72 R CB -1.216 29.136 30.300 0.085 0.000 0.866 72 R HN 0.907 nan 8.270 nan 0.000 0.449 73 T N -3.098 111.513 114.554 0.095 0.000 2.985 73 T HA 0.364 4.714 4.350 0.000 0.000 0.254 73 T C 0.603 175.337 174.700 0.056 0.000 1.021 73 T CA -0.430 61.729 62.100 0.098 0.000 0.957 73 T CB 0.261 69.169 68.868 0.067 0.000 1.047 73 T HN -0.039 nan 8.240 nan 0.000 0.511 74 I N 2.400 122.958 120.570 -0.020 0.000 2.359 74 I HA 0.626 4.796 4.170 0.000 0.000 0.294 74 I C 0.546 176.421 176.117 -0.403 0.000 0.987 74 I CA -0.679 60.546 61.300 -0.126 0.000 1.225 74 I CB 1.101 39.055 38.000 -0.077 0.000 1.366 74 I HN 0.272 nan 8.210 nan 0.000 0.466 75 G N 6.263 114.591 108.800 -0.785 0.000 2.452 75 G HA2 0.706 4.666 3.960 0.000 0.000 0.324 75 G HA3 0.706 4.666 3.960 0.000 0.000 0.324 75 G C -1.060 173.474 174.900 -0.609 0.000 1.214 75 G CA -0.610 43.530 45.100 -1.600 0.000 0.947 75 G HN 0.559 nan 8.290 nan 0.000 0.478 76 M N 3.102 122.474 119.600 -0.380 0.000 2.267 76 M HA 0.586 5.066 4.480 0.000 0.000 0.289 76 M C -1.753 174.501 176.300 -0.078 0.000 1.043 76 M CA -0.860 54.272 55.300 -0.281 0.000 0.928 76 M CB 2.195 34.593 32.600 -0.336 0.000 1.613 76 M HN 0.466 nan 8.290 nan 0.000 0.450 77 V N 5.946 125.788 119.914 -0.120 0.000 2.547 77 V HA 0.766 4.886 4.120 0.000 0.000 0.299 77 V C -1.293 174.797 176.094 -0.006 0.000 1.040 77 V CA -0.337 61.969 62.300 0.010 0.000 0.913 77 V CB 2.085 33.903 31.823 -0.009 0.000 0.992 77 V HN 0.744 nan 8.190 nan 0.000 0.449 78 V N 5.599 125.597 119.914 0.140 0.000 2.555 78 V HA 0.505 4.626 4.120 0.000 0.000 0.302 78 V C -0.366 175.798 176.094 0.117 0.000 1.038 78 V CA -0.763 61.610 62.300 0.122 0.000 0.887 78 V CB 1.992 33.951 31.823 0.226 0.000 0.991 78 V HN 0.961 nan 8.190 nan 0.000 0.434 79 N N 2.777 121.493 118.700 0.028 0.000 2.501 79 N HA 0.746 5.486 4.740 0.000 0.000 0.245 79 N C 0.035 175.548 175.510 0.005 0.000 0.974 79 N CA 0.285 53.323 53.050 -0.020 0.000 0.941 79 N CB 1.602 40.068 38.487 -0.035 0.000 1.122 79 N HN 1.148 nan 8.380 nan 0.000 0.507 80 G N 2.034 110.847 108.800 0.021 0.000 2.352 80 G HA2 0.053 4.013 3.960 0.000 0.000 0.302 80 G HA3 0.053 4.013 3.960 0.000 0.000 0.302 80 G C -3.209 171.780 174.900 0.149 0.000 1.370 80 G CA -1.036 44.096 45.100 0.053 0.000 0.918 80 G HN 0.186 nan 8.290 nan 0.000 0.610 81 P HA 0.185 nan 4.420 nan 0.000 0.265 81 P C 1.111 178.527 177.300 0.194 0.000 1.187 81 P CA -0.344 62.848 63.100 0.153 0.000 0.766 81 P CB 0.731 32.477 31.700 0.077 0.000 0.820 82 I N 7.087 127.778 120.570 0.203 0.000 2.208 82 I HA -0.143 4.027 4.170 0.000 0.000 0.245 82 I C -0.815 175.322 176.117 0.034 0.000 1.097 82 I CA 1.723 63.063 61.300 0.066 0.000 1.363 82 I CB -1.303 36.659 38.000 -0.062 0.000 1.051 82 I HN 0.444 nan 8.210 nan 0.000 0.413 83 P HA -0.155 nan 4.420 nan 0.000 0.216 83 P C 1.040 178.330 177.300 -0.017 0.000 1.153 83 P CA 1.724 64.824 63.100 -0.001 0.000 0.848 83 P CB -0.112 31.586 31.700 -0.002 0.000 0.787 84 D N -0.062 120.334 120.400 -0.007 0.000 2.144 84 D HA -0.054 4.586 4.640 0.000 0.000 0.200 84 D C 2.216 178.490 176.300 -0.042 0.000 0.978 84 D CA 1.435 55.417 54.000 -0.029 0.000 0.833 84 D CB -0.809 39.979 40.800 -0.019 0.000 0.961 84 D HN 0.089 nan 8.370 nan 0.000 0.470 85 A N 0.735 123.551 122.820 -0.007 0.000 1.902 85 A HA -0.186 4.134 4.320 0.000 0.000 0.217 85 A C 2.145 179.589 177.584 -0.233 0.000 1.181 85 A CA 1.294 53.306 52.037 -0.043 0.000 0.623 85 A CB -0.418 18.666 19.000 0.140 0.000 0.818 85 A HN 0.115 nan 8.150 nan 0.000 0.443 86 R N -0.748 119.663 120.500 -0.149 0.000 2.115 86 R HA -0.132 4.208 4.340 0.000 0.000 0.230 86 R C 2.157 178.338 176.300 -0.198 0.000 1.111 86 R CA 1.419 57.395 56.100 -0.206 0.000 0.976 86 R CB -0.419 29.857 30.300 -0.041 0.000 0.870 86 R HN 0.812 nan 8.270 nan 0.000 0.445 87 N N 0.568 119.187 118.700 -0.135 0.000 2.106 87 N HA -0.156 4.584 4.740 0.000 0.000 0.188 87 N C 1.770 177.209 175.510 -0.119 0.000 1.029 87 N CA 1.309 54.295 53.050 -0.107 0.000 0.848 87 N CB -0.047 38.388 38.487 -0.087 0.000 1.007 87 N HN 0.176 nan 8.380 nan 0.000 0.423 88 A N 0.370 123.110 122.820 -0.134 0.000 1.933 88 A HA 0.028 4.348 4.320 0.000 0.000 0.218 88 A C 2.318 179.805 177.584 -0.162 0.000 1.175 88 A CA 1.684 53.657 52.037 -0.106 0.000 0.628 88 A CB -1.103 17.845 19.000 -0.087 0.000 0.814 88 A HN 0.524 nan 8.150 nan 0.000 0.444 89 A N -0.353 122.258 122.820 -0.349 0.000 1.855 89 A HA 0.002 4.322 4.320 0.000 0.000 0.215 89 A C 2.108 179.562 177.584 -0.217 0.000 1.191 89 A CA 1.664 53.437 52.037 -0.439 0.000 0.613 89 A CB -0.745 17.631 19.000 -1.041 0.000 0.829 89 A HN 0.705 nan 8.150 nan 0.000 0.442 90 L N -0.188 120.928 121.223 -0.179 0.000 2.013 90 L HA -0.191 4.149 4.340 0.000 0.000 0.212 90 L C 2.390 179.221 176.870 -0.064 0.000 1.073 90 L CA 2.634 57.418 54.840 -0.092 0.000 0.753 90 L CB -0.734 41.281 42.059 -0.073 0.000 0.890 90 L HN 0.406 nan 8.230 nan 0.000 0.432 91 R N 0.167 120.630 120.500 -0.063 0.000 2.070 91 R HA -0.067 4.273 4.340 0.000 0.000 0.233 91 R C 2.191 178.470 176.300 -0.035 0.000 1.137 91 R CA 1.926 58.005 56.100 -0.036 0.000 0.945 91 R CB -1.196 29.093 30.300 -0.018 0.000 0.845 91 R HN 0.488 nan 8.270 nan 0.000 0.430 92 A N 0.564 123.362 122.820 -0.036 0.000 1.940 92 A HA -0.183 4.137 4.320 0.000 0.000 0.219 92 A C 2.067 179.628 177.584 -0.039 0.000 1.176 92 A CA 1.850 53.867 52.037 -0.034 0.000 0.631 92 A CB -0.443 18.588 19.000 0.051 0.000 0.814 92 A HN 0.411 nan 8.150 nan 0.000 0.446 93 K N -0.452 119.929 120.400 -0.032 0.000 2.026 93 K HA -0.041 4.280 4.320 0.000 0.000 0.208 93 K C 2.362 178.953 176.600 -0.015 0.000 1.048 93 K CA 1.132 57.408 56.287 -0.018 0.000 0.929 93 K CB -0.323 32.170 32.500 -0.012 0.000 0.713 93 K HN 0.438 nan 8.250 nan 0.000 0.439 94 A N 1.667 124.475 122.820 -0.019 0.000 1.877 94 A HA -0.189 4.131 4.320 0.000 0.000 0.216 94 A C 1.930 179.512 177.584 -0.002 0.000 1.186 94 A CA 1.471 53.500 52.037 -0.014 0.000 0.620 94 A CB -0.329 18.660 19.000 -0.018 0.000 0.822 94 A HN 0.191 nan 8.150 nan 0.000 0.443 95 E N -0.086 120.108 120.200 -0.010 0.000 2.153 95 E HA -0.146 4.204 4.350 0.000 0.000 0.194 95 E C 2.271 178.884 176.600 0.021 0.000 0.988 95 E CA 1.200 57.602 56.400 0.002 0.000 0.811 95 E CB -0.450 29.225 29.700 -0.041 0.000 0.746 95 E HN 0.603 nan 8.360 nan 0.000 0.466 96 A N 1.310 124.118 122.820 -0.019 0.000 1.929 96 A HA 0.045 4.365 4.320 0.000 0.000 0.216 96 A C 2.396 180.010 177.584 0.050 0.000 1.176 96 A CA 1.563 53.584 52.037 -0.026 0.000 0.628 96 A CB -0.363 18.600 19.000 -0.061 0.000 0.816 96 A HN 0.254 nan 8.150 nan 0.000 0.444 97 A N -0.123 122.722 122.820 0.041 0.000 1.873 97 A HA -0.165 4.155 4.320 0.000 0.000 0.215 97 A C 2.049 179.685 177.584 0.086 0.000 1.186 97 A CA 1.733 53.801 52.037 0.051 0.000 0.616 97 A CB -0.566 18.443 19.000 0.015 0.000 0.823 97 A HN 0.650 nan 8.150 nan 0.000 0.442 98 E N -1.287 118.960 120.200 0.078 0.000 2.077 98 E HA -0.221 4.129 4.350 0.000 0.000 0.193 98 E C 1.797 178.474 176.600 0.129 0.000 0.989 98 E CA 1.372 57.827 56.400 0.092 0.000 0.800 98 E CB -0.290 29.446 29.700 0.060 0.000 0.746 98 E HN 0.551 nan 8.360 nan 0.000 0.452 99 F N 1.730 121.689 119.950 0.015 0.000 2.095 99 F HA -0.201 4.326 4.527 0.000 0.000 0.298 99 F C 2.478 178.269 175.800 -0.016 0.000 1.104 99 F CA 1.969 60.001 58.000 0.052 0.000 1.232 99 F CB -0.249 38.749 39.000 -0.003 0.000 0.987 99 F HN -0.032 nan 8.300 nan 0.000 0.475 100 R N -0.326 120.330 120.500 0.260 0.000 2.081 100 R HA -0.251 4.089 4.340 0.000 0.000 0.235 100 R C 2.166 178.481 176.300 0.025 0.000 1.131 100 R CA 2.147 58.329 56.100 0.138 0.000 0.960 100 R CB -1.699 28.681 30.300 0.135 0.000 0.856 100 R HN 0.500 nan 8.270 nan 0.000 0.436 101 Y N 0.840 121.088 120.300 -0.086 0.000 2.181 101 Y HA -0.115 4.435 4.550 0.000 0.000 0.288 101 Y C 1.501 177.260 175.900 -0.236 0.000 1.146 101 Y CA 2.021 60.045 58.100 -0.126 0.000 1.164 101 Y CB 0.035 38.432 38.460 -0.104 0.000 0.982 101 Y HN 0.064 nan 8.280 nan 0.000 0.515 102 K N -1.525 118.583 120.400 -0.486 0.000 2.137 102 K HA -0.068 4.252 4.320 0.000 0.000 0.202 102 K C 1.054 177.047 176.600 -1.012 0.000 1.052 102 K CA 1.395 57.159 56.287 -0.871 0.000 0.961 102 K CB -0.137 31.730 32.500 -1.057 0.000 0.741 102 K HN 0.324 nan 8.250 nan 0.000 0.452 103 Y N -0.745 119.280 120.300 -0.458 0.000 2.467 103 Y HA 0.261 4.811 4.550 0.000 0.000 0.250 103 Y C 1.355 177.161 175.900 -0.157 0.000 1.155 103 Y CA 0.008 57.864 58.100 -0.408 0.000 1.249 103 Y CB 0.835 38.817 38.460 -0.795 0.000 1.146 103 Y HN 0.201 nan 8.280 nan 0.000 0.524 104 G N 0.134 108.893 108.800 -0.067 0.000 2.184 104 G HA2 -0.335 3.626 3.960 0.000 0.000 0.264 104 G HA3 -0.335 3.626 3.960 0.000 0.000 0.264 104 G C -0.126 174.903 174.900 0.215 0.000 0.975 104 G CA 0.641 45.778 45.100 0.061 0.000 0.642 104 G HN 0.556 nan 8.290 nan 0.000 0.536 105 Y N -1.259 119.127 120.300 0.142 0.000 2.615 105 Y HA 0.716 5.266 4.550 0.000 0.000 0.341 105 Y C -0.553 175.513 175.900 0.277 0.000 1.089 105 Y CA -1.793 56.412 58.100 0.174 0.000 1.049 105 Y CB 0.714 39.266 38.460 0.153 0.000 1.296 105 Y HN -0.024 nan 8.280 nan 0.000 0.470 106 D N 2.805 123.362 120.400 0.262 0.000 2.424 106 D HA 0.067 4.707 4.640 0.000 0.000 0.244 106 D C -0.244 176.019 176.300 -0.062 0.000 1.134 106 D CA 0.302 54.368 54.000 0.109 0.000 0.881 106 D CB 1.115 41.975 40.800 0.101 0.000 1.191 106 D HN 0.796 nan 8.370 nan 0.000 0.445 107 M N 3.642 123.039 119.600 -0.339 0.000 2.303 107 M HA 0.114 4.594 4.480 0.000 0.000 0.350 107 M C -2.347 173.647 176.300 -0.509 0.000 1.518 107 M CA -0.718 53.997 55.300 -0.974 0.000 1.070 107 M CB 0.577 32.565 32.600 -1.021 0.000 1.910 107 M HN -0.005 nan 8.290 nan 0.000 0.458 108 P HA 0.049 nan 4.420 nan 0.000 0.271 108 P C 0.210 177.318 177.300 -0.319 0.000 1.218 108 P CA -0.478 62.479 63.100 -0.238 0.000 0.780 108 P CB 0.754 32.363 31.700 -0.152 0.000 0.901 109 C N 2.618 121.787 119.300 -0.219 0.000 2.393 109 C HA -0.197 4.263 4.460 0.000 0.000 0.276 109 C C 2.333 177.083 174.990 -0.400 0.000 1.215 109 C CA 2.104 60.995 59.018 -0.212 0.000 1.743 109 C CB -1.597 26.144 27.740 0.001 0.000 2.044 109 C HN 0.739 nan 8.230 nan 0.000 0.464 110 D N 0.437 120.478 120.400 -0.599 0.000 2.149 110 D HA -0.123 4.517 4.640 0.000 0.000 0.198 110 D C 2.069 178.014 176.300 -0.592 0.000 0.990 110 D CA 1.845 55.241 54.000 -1.006 0.000 0.839 110 D CB -0.879 39.202 40.800 -1.198 0.000 0.948 110 D HN 0.447 nan 8.370 nan 0.000 0.460 111 V N 0.900 120.531 119.914 -0.472 0.000 2.307 111 V HA -0.191 3.929 4.120 0.000 0.000 0.245 111 V C 2.638 178.434 176.094 -0.497 0.000 1.045 111 V CA 1.297 63.344 62.300 -0.422 0.000 1.024 111 V CB -0.698 30.887 31.823 -0.396 0.000 0.651 111 V HN 0.158 nan 8.190 nan 0.000 0.449 112 L N 1.119 122.000 121.223 -0.570 0.000 2.131 112 L HA -0.078 4.262 4.340 0.000 0.000 0.210 112 L C 2.365 178.772 176.870 -0.772 0.000 1.092 112 L CA 2.278 56.740 54.840 -0.629 0.000 0.759 112 L CB -0.970 40.679 42.059 -0.684 0.000 0.903 112 L HN 0.207 nan 8.230 nan 0.000 0.435 113 A N -0.260 122.076 122.820 -0.807 0.000 1.858 113 A HA -0.256 4.064 4.320 0.000 0.000 0.216 113 A C 2.461 179.578 177.584 -0.778 0.000 1.190 113 A CA 1.935 53.561 52.037 -0.685 0.000 0.617 113 A CB -0.705 18.129 19.000 -0.275 0.000 0.827 113 A HN 0.516 nan 8.150 nan 0.000 0.443 114 K N -0.608 119.182 120.400 -1.016 0.000 2.044 114 K HA -0.279 4.041 4.320 0.000 0.000 0.210 114 K C 2.298 178.574 176.600 -0.540 0.000 1.049 114 K CA 1.966 57.614 56.287 -1.065 0.000 0.927 114 K CB -0.195 31.913 32.500 -0.653 0.000 0.713 114 K HN 0.279 nan 8.250 nan 0.000 0.443 115 R N 0.569 120.821 120.500 -0.413 0.000 2.096 115 R HA -0.097 4.243 4.340 0.000 0.000 0.240 115 R C 2.191 178.351 176.300 -0.235 0.000 1.139 115 R CA 2.044 57.983 56.100 -0.268 0.000 0.952 115 R CB -0.404 29.757 30.300 -0.232 0.000 0.854 115 R HN 0.264 nan 8.270 nan 0.000 0.436 116 M N -0.138 119.304 119.600 -0.263 0.000 2.229 116 M HA 0.039 4.519 4.480 0.000 0.000 0.264 116 M C 2.226 178.451 176.300 -0.125 0.000 1.063 116 M CA 1.670 56.882 55.300 -0.146 0.000 1.114 116 M CB -1.154 31.403 32.600 -0.072 0.000 1.387 116 M HN 0.349 nan 8.290 nan 0.000 0.420 117 A N 0.812 123.521 122.820 -0.186 0.000 1.902 117 A HA -0.177 4.143 4.320 0.000 0.000 0.217 117 A C 2.021 179.530 177.584 -0.124 0.000 1.181 117 A CA 1.938 53.906 52.037 -0.116 0.000 0.623 117 A CB -1.096 17.811 19.000 -0.155 0.000 0.818 117 A HN 0.613 nan 8.150 nan 0.000 0.443 118 N N -0.546 118.054 118.700 -0.166 0.000 2.120 118 N HA -0.143 4.598 4.740 0.000 0.000 0.188 118 N C 1.496 176.877 175.510 -0.214 0.000 1.024 118 N CA 1.130 54.091 53.050 -0.148 0.000 0.852 118 N CB -0.200 38.207 38.487 -0.132 0.000 1.003 118 N HN 0.265 nan 8.380 nan 0.000 0.424 119 L N 0.922 122.001 121.223 -0.239 0.000 2.042 119 L HA -0.118 4.222 4.340 0.000 0.000 0.210 119 L C 2.293 178.671 176.870 -0.820 0.000 1.076 119 L CA 1.535 56.150 54.840 -0.375 0.000 0.749 119 L CB -0.746 41.206 42.059 -0.179 0.000 0.893 119 L HN 0.050 nan 8.230 nan 0.000 0.432 120 S N -1.328 114.078 115.700 -0.490 0.000 2.383 120 S HA -0.197 4.274 4.470 0.000 0.000 0.227 120 S C 1.853 176.237 174.600 -0.359 0.000 1.026 120 S CA 0.757 58.704 58.200 -0.421 0.000 0.981 120 S CB -0.239 62.922 63.200 -0.065 0.000 0.818 120 S HN 0.472 nan 8.310 nan 0.000 0.472 121 Q N 1.152 120.812 119.800 -0.233 0.000 2.197 121 Q HA -0.126 4.214 4.340 0.000 0.000 0.207 121 Q C 1.942 177.835 176.000 -0.178 0.000 0.984 121 Q CA 1.355 57.080 55.803 -0.131 0.000 0.869 121 Q CB -0.400 28.294 28.738 -0.073 0.000 0.906 121 Q HN 0.568 nan 8.270 nan 0.000 0.426 122 I N 0.059 120.435 120.570 -0.323 0.000 2.252 122 I HA -0.286 3.884 4.170 0.000 0.000 0.245 122 I C 1.764 177.789 176.117 -0.154 0.000 1.102 122 I CA 0.968 62.118 61.300 -0.250 0.000 1.385 122 I CB -0.436 37.394 38.000 -0.282 0.000 1.064 122 I HN 0.149 nan 8.210 nan 0.000 0.414 123 Y N 0.225 120.484 120.300 -0.068 0.000 2.403 123 Y HA -0.164 4.386 4.550 0.000 0.000 0.291 123 Y C 2.762 178.617 175.900 -0.075 0.000 1.143 123 Y CA 0.729 58.770 58.100 -0.099 0.000 1.257 123 Y CB -1.853 36.547 38.460 -0.100 0.000 0.984 123 Y HN 0.093 nan 8.280 nan 0.000 0.550 124 T N -0.695 113.876 114.554 0.028 0.000 2.951 124 T HA -0.151 4.199 4.350 0.000 0.000 0.268 124 T C 1.860 176.525 174.700 -0.058 0.000 1.073 124 T CA 1.401 63.493 62.100 -0.013 0.000 1.134 124 T CB 0.021 68.876 68.868 -0.021 0.000 0.884 124 T HN 0.435 nan 8.240 nan 0.000 0.479 125 Q N -0.373 119.403 119.800 -0.040 0.000 2.423 125 Q HA 0.182 4.522 4.340 0.000 0.000 0.231 125 Q C 0.332 176.334 176.000 0.003 0.000 0.894 125 Q CA 0.019 55.798 55.803 -0.040 0.000 0.938 125 Q CB 0.605 29.331 28.738 -0.021 0.000 1.079 125 Q HN 0.238 nan 8.270 nan 0.000 0.552 126 R N 0.066 120.588 120.500 0.038 0.000 2.254 126 R HA 0.342 4.682 4.340 0.000 0.000 0.318 126 R C 0.483 176.835 176.300 0.086 0.000 1.031 126 R CA 0.279 56.439 56.100 0.100 0.000 0.905 126 R CB 1.324 31.721 30.300 0.162 0.000 1.050 126 R HN 0.176 nan 8.270 nan 0.000 0.456 127 A N 3.515 126.410 122.820 0.125 0.000 1.972 127 A HA -0.222 4.098 4.320 0.000 0.000 0.219 127 A C 1.749 179.409 177.584 0.127 0.000 1.169 127 A CA 1.262 53.361 52.037 0.104 0.000 0.635 127 A CB -0.569 18.489 19.000 0.097 0.000 0.810 127 A HN 0.913 nan 8.150 nan 0.000 0.446 128 Y N -2.609 117.702 120.300 0.017 0.000 2.561 128 Y HA 0.367 4.917 4.550 0.000 0.000 0.291 128 Y C 0.597 176.495 175.900 -0.003 0.000 1.141 128 Y CA -0.206 57.897 58.100 0.005 0.000 1.303 128 Y CB -0.014 38.447 38.460 0.002 0.000 1.015 128 Y HN 0.058 nan 8.280 nan 0.000 0.547 129 M N 3.581 122.856 119.600 -0.542 0.000 2.180 129 M HA 0.289 4.769 4.480 0.000 0.000 0.350 129 M C -0.203 175.957 176.300 -0.233 0.000 1.125 129 M CA -0.631 54.361 55.300 -0.513 0.000 1.031 129 M CB 1.428 33.753 32.600 -0.459 0.000 1.623 129 M HN 0.392 nan 8.290 nan 0.000 0.451 130 R N 3.473 123.828 120.500 -0.242 0.000 2.459 130 R HA 0.707 5.047 4.340 0.000 0.000 0.281 130 R C -2.735 173.473 176.300 -0.155 0.000 1.050 130 R CA -1.322 54.698 56.100 -0.133 0.000 1.055 130 R CB -0.041 30.198 30.300 -0.102 0.000 1.045 130 R HN 0.250 nan 8.270 nan 0.000 0.495 131 P HA 0.085 nan 4.420 nan 0.000 0.274 131 P C -0.797 176.481 177.300 -0.037 0.000 1.246 131 P CA -0.424 62.705 63.100 0.048 0.000 0.795 131 P CB 0.549 32.294 31.700 0.076 0.000 1.006 132 L N 0.860 122.079 121.223 -0.007 0.000 2.292 132 L HA 0.394 4.734 4.340 0.000 0.000 0.284 132 L C 1.400 178.247 176.870 -0.039 0.000 1.065 132 L CA -0.338 54.476 54.840 -0.044 0.000 0.806 132 L CB 0.745 42.788 42.059 -0.027 0.000 1.175 132 L HN 0.501 nan 8.230 nan 0.000 0.431 133 G N 3.706 112.486 108.800 -0.033 0.000 3.316 133 G HA2 0.405 4.366 3.960 0.000 0.000 0.255 133 G HA3 0.405 4.366 3.960 0.000 0.000 0.255 133 G C -0.193 174.683 174.900 -0.041 0.000 0.880 133 G CA -0.012 45.069 45.100 -0.033 0.000 1.956 133 G HN 0.409 nan 8.290 nan 0.000 0.634 134 V N -1.770 118.100 119.914 -0.073 0.000 3.188 134 V HA 0.715 4.835 4.120 0.000 0.000 0.305 134 V C -0.791 175.247 176.094 -0.094 0.000 1.232 134 V CA -1.572 60.695 62.300 -0.055 0.000 1.043 134 V CB 2.159 33.970 31.823 -0.019 0.000 1.068 134 V HN 0.098 nan 8.190 nan 0.000 0.439 135 I N 2.370 122.902 120.570 -0.063 0.000 2.466 135 I HA 0.500 4.670 4.170 0.000 0.000 0.289 135 I C -0.997 175.083 176.117 -0.060 0.000 1.026 135 I CA -0.556 60.713 61.300 -0.052 0.000 1.078 135 I CB 1.960 39.944 38.000 -0.026 0.000 1.249 135 I HN 0.491 nan 8.210 nan 0.000 0.429 136 L N 5.854 127.035 121.223 -0.070 0.000 2.296 136 L HA 0.522 4.862 4.340 0.000 0.000 0.286 136 L C -0.286 176.410 176.870 -0.290 0.000 1.023 136 L CA -0.448 54.239 54.840 -0.255 0.000 0.812 136 L CB 1.570 43.447 42.059 -0.303 0.000 1.223 136 L HN 0.500 nan 8.230 nan 0.000 0.421 137 T N 2.890 117.210 114.554 -0.390 0.000 2.772 137 T HA 0.552 4.902 4.350 0.000 0.000 0.288 137 T C -0.512 173.956 174.700 -0.386 0.000 0.994 137 T CA -0.269 61.691 62.100 -0.234 0.000 0.951 137 T CB 0.401 69.187 68.868 -0.137 0.000 0.933 137 T HN 0.102 nan 8.240 nan 0.000 0.447 138 F N 2.709 122.688 119.950 0.049 0.000 2.443 138 F HA 0.675 5.202 4.527 0.000 0.000 0.335 138 F C 0.420 176.239 175.800 0.032 0.000 1.104 138 F CA -0.904 57.099 58.000 0.006 0.000 1.013 138 F CB 1.581 40.591 39.000 0.016 0.000 1.136 138 F HN 0.351 nan 8.300 nan 0.000 0.470 139 V N -0.064 119.917 119.914 0.112 0.000 3.049 139 V HA 0.982 5.102 4.120 0.000 0.000 0.309 139 V C -0.706 175.416 176.094 0.047 0.000 1.148 139 V CA -0.632 61.719 62.300 0.086 0.000 0.990 139 V CB 1.495 33.350 31.823 0.053 0.000 1.039 139 V HN 1.013 nan 8.190 nan 0.000 0.430 140 S N 1.222 116.976 115.700 0.089 0.000 2.683 140 S HA 0.566 5.036 4.470 0.000 0.000 0.264 140 S C -1.425 173.227 174.600 0.086 0.000 1.066 140 S CA -0.211 58.039 58.200 0.083 0.000 0.846 140 S CB 1.241 64.472 63.200 0.053 0.000 1.114 140 S HN 1.768 nan 8.310 nan 0.000 0.476 141 V N 2.061 122.021 119.914 0.077 0.000 2.235 141 V HA 0.395 4.515 4.120 0.000 0.000 0.266 141 V C -0.042 176.090 176.094 0.065 0.000 1.055 141 V CA -0.327 62.015 62.300 0.070 0.000 0.844 141 V CB -0.105 31.758 31.823 0.066 0.000 1.097 141 V HN 0.930 nan 8.190 nan 0.000 0.453 142 D N 2.540 122.980 120.400 0.066 0.000 2.472 142 D HA -0.042 4.598 4.640 0.000 0.000 0.237 142 D C 1.419 177.748 176.300 0.047 0.000 1.141 142 D CA 0.157 54.188 54.000 0.052 0.000 0.875 142 D CB 0.917 41.747 40.800 0.051 0.000 1.192 142 D HN 0.763 nan 8.370 nan 0.000 0.450 143 E N 3.783 124.009 120.200 0.043 0.000 2.461 143 E HA -0.070 4.280 4.350 0.000 0.000 0.196 143 E C 1.539 178.152 176.600 0.022 0.000 1.129 143 E CA -0.024 56.398 56.400 0.036 0.000 0.902 143 E CB -0.450 29.274 29.700 0.039 0.000 0.963 143 E HN 0.590 nan 8.360 nan 0.000 0.503 144 L N 0.547 121.792 121.223 0.036 0.000 2.642 144 L HA -0.399 3.941 4.340 0.000 0.000 0.211 144 L C 1.421 178.327 176.870 0.059 0.000 1.087 144 L CA 1.508 56.381 54.840 0.055 0.000 0.821 144 L CB -1.821 40.291 42.059 0.088 0.000 0.877 144 L HN 0.672 nan 8.230 nan 0.000 0.448 145 G N -1.679 107.154 108.800 0.055 0.000 2.568 145 G HA2 -0.223 3.737 3.960 0.000 0.000 0.222 145 G HA3 -0.223 3.737 3.960 0.000 0.000 0.222 145 G C -2.597 172.343 174.900 0.066 0.000 1.321 145 G CA -0.492 44.640 45.100 0.054 0.000 0.893 145 G HN 0.113 nan 8.290 nan 0.000 0.569 146 P HA 0.378 nan 4.420 nan 0.000 0.262 146 P C -0.402 176.944 177.300 0.076 0.000 1.182 146 P CA 0.686 63.821 63.100 0.059 0.000 0.761 146 P CB 0.856 32.578 31.700 0.036 0.000 0.795 147 S N 2.877 118.641 115.700 0.107 0.000 2.547 147 S HA 0.629 5.099 4.470 0.000 0.000 0.281 147 S C -0.512 174.177 174.600 0.148 0.000 1.118 147 S CA -0.527 57.770 58.200 0.162 0.000 0.947 147 S CB 0.958 64.357 63.200 0.332 0.000 1.053 147 S HN 0.234 nan 8.310 nan 0.000 0.482 148 I N 2.957 123.539 120.570 0.021 0.000 2.478 148 I HA 0.446 4.616 4.170 0.000 0.000 0.287 148 I C -1.695 174.349 176.117 -0.122 0.000 1.042 148 I CA -0.561 60.762 61.300 0.038 0.000 1.067 148 I CB 1.424 39.438 38.000 0.024 0.000 1.233 148 I HN 0.581 nan 8.210 nan 0.000 0.431 149 Y N 4.915 125.376 120.300 0.268 0.000 2.386 149 Y HA 0.497 5.047 4.550 0.000 0.000 0.334 149 Y C -0.280 175.857 175.900 0.396 0.000 1.002 149 Y CA -0.756 57.553 58.100 0.349 0.000 1.068 149 Y CB 2.364 40.999 38.460 0.293 0.000 1.203 149 Y HN 0.404 nan 8.280 nan 0.000 0.443 150 K N 1.802 122.528 120.400 0.543 0.000 2.371 150 K HA 0.733 5.053 4.320 0.000 0.000 0.251 150 K C -0.969 175.896 176.600 0.440 0.000 0.934 150 K CA -0.575 55.949 56.287 0.395 0.000 0.798 150 K CB 1.631 34.260 32.500 0.214 0.000 1.204 150 K HN 0.742 nan 8.250 nan 0.000 0.427 151 T N -0.215 114.543 114.554 0.340 0.000 2.907 151 T HA 0.568 4.919 4.350 0.000 0.000 0.292 151 T C -0.851 173.969 174.700 0.200 0.000 1.043 151 T CA -0.790 61.498 62.100 0.313 0.000 1.003 151 T CB 1.556 70.585 68.868 0.268 0.000 1.084 151 T HN 0.648 nan 8.240 nan 0.000 0.483 152 D N 0.620 121.135 120.400 0.193 0.000 2.585 152 D HA 0.527 5.167 4.640 0.000 0.000 0.254 152 D C -2.368 173.868 176.300 -0.107 0.000 1.067 152 D CA -2.227 51.765 54.000 -0.013 0.000 1.090 152 D CB 0.301 41.149 40.800 0.080 0.000 1.408 152 D HN 0.247 nan 8.370 nan 0.000 0.554 153 P HA 0.078 nan 4.420 nan 0.000 0.231 153 P C 0.647 177.954 177.300 0.013 0.000 1.158 153 P CA 1.150 64.113 63.100 -0.229 0.000 0.763 153 P CB 0.070 31.522 31.700 -0.415 0.000 0.805 154 A N -0.889 122.029 122.820 0.163 0.000 2.238 154 A HA 0.461 4.781 4.320 0.000 0.000 0.210 154 A C 1.693 179.391 177.584 0.190 0.000 1.179 154 A CA 0.722 52.913 52.037 0.256 0.000 0.827 154 A CB -1.000 18.233 19.000 0.387 0.000 0.856 154 A HN 0.227 nan 8.150 nan 0.000 0.488 155 G N -2.131 106.768 108.800 0.165 0.000 2.141 155 G HA2 -0.312 3.648 3.960 0.000 0.000 0.242 155 G HA3 -0.312 3.648 3.960 0.000 0.000 0.242 155 G C 0.016 175.056 174.900 0.232 0.000 0.982 155 G CA 0.355 45.531 45.100 0.127 0.000 0.662 155 G HN 0.891 nan 8.290 nan 0.000 0.527 156 Y N 0.796 121.204 120.300 0.181 0.000 2.307 156 Y HA 0.652 5.202 4.550 0.000 0.000 0.324 156 Y C 0.054 176.145 175.900 0.320 0.000 1.238 156 Y CA -0.639 57.592 58.100 0.219 0.000 1.280 156 Y CB 0.823 39.396 38.460 0.188 0.000 1.248 156 Y HN 0.837 nan 8.280 nan 0.000 0.508 157 Y N 3.486 123.407 120.300 -0.631 0.000 2.604 157 Y HA 0.664 5.215 4.550 0.000 0.000 0.331 157 Y C -2.287 173.311 175.900 -0.503 0.000 1.158 157 Y CA -1.381 56.532 58.100 -0.311 0.000 1.056 157 Y CB 0.663 39.095 38.460 -0.047 0.000 1.330 157 Y HN 0.737 nan 8.280 nan 0.000 0.457 158 V N 1.311 121.003 119.914 -0.370 0.000 3.282 158 V HA 0.893 5.014 4.120 0.000 0.000 0.295 158 V C -0.591 175.315 176.094 -0.313 0.000 1.451 158 V CA -0.212 61.776 62.300 -0.520 0.000 1.062 158 V CB 2.130 33.612 31.823 -0.568 0.000 1.128 158 V HN 1.532 nan 8.190 nan 0.000 0.456 159 G N 1.182 109.678 108.800 -0.507 0.000 2.389 159 G HA2 0.658 4.618 3.960 0.000 0.000 0.317 159 G HA3 0.658 4.618 3.960 0.000 0.000 0.317 159 G C -1.836 172.665 174.900 -0.665 0.000 1.137 159 G CA -0.203 44.385 45.100 -0.854 0.000 0.870 159 G HN 0.618 nan 8.290 nan 0.000 0.496 160 Y N -0.586 119.504 120.300 -0.351 0.000 2.576 160 Y HA 0.384 4.934 4.550 0.000 0.000 0.346 160 Y C 1.263 177.078 175.900 -0.141 0.000 1.018 160 Y CA -1.008 56.991 58.100 -0.168 0.000 1.050 160 Y CB 2.702 41.104 38.460 -0.097 0.000 1.280 160 Y HN 0.504 nan 8.280 nan 0.000 0.474 161 K N 1.308 121.760 120.400 0.087 0.000 2.186 161 K HA 0.461 4.782 4.320 0.000 0.000 0.202 161 K C -0.053 176.564 176.600 0.028 0.000 1.052 161 K CA 0.983 57.288 56.287 0.029 0.000 0.965 161 K CB 0.354 32.871 32.500 0.028 0.000 0.746 161 K HN 0.604 nan 8.250 nan 0.000 0.457 162 A N 0.062 122.923 122.820 0.069 0.000 2.597 162 A HA 0.534 4.854 4.320 0.000 0.000 0.292 162 A C -1.073 176.509 177.584 -0.003 0.000 1.057 162 A CA -0.594 51.452 52.037 0.016 0.000 0.674 162 A CB 1.799 20.796 19.000 -0.004 0.000 1.278 162 A HN -0.067 nan 8.150 nan 0.000 0.416 163 T N -1.022 113.470 114.554 -0.103 0.000 2.769 163 T HA 0.856 5.206 4.350 0.000 0.000 0.306 163 T C -1.405 173.201 174.700 -0.156 0.000 1.400 163 T CA 0.432 62.387 62.100 -0.241 0.000 1.007 163 T CB 1.533 69.965 68.868 -0.727 0.000 1.392 163 T HN 2.453 nan 8.240 nan 0.000 0.500 164 A N 1.165 123.895 122.820 -0.150 0.000 2.572 164 A HA 0.852 5.172 4.320 0.000 0.000 0.295 164 A C -0.976 176.562 177.584 -0.075 0.000 1.072 164 A CA -0.611 51.379 52.037 -0.079 0.000 0.691 164 A CB 1.967 20.952 19.000 -0.025 0.000 1.291 164 A HN 0.809 nan 8.150 nan 0.000 0.404 165 T N -0.002 114.522 114.554 -0.050 0.000 2.993 165 T HA 0.818 5.168 4.350 0.000 0.000 0.312 165 T C -0.054 174.633 174.700 -0.020 0.000 1.115 165 T CA 0.139 62.221 62.100 -0.031 0.000 1.027 165 T CB 1.639 70.481 68.868 -0.043 0.000 1.116 165 T HN 2.467 nan 8.240 nan 0.000 0.464 166 G N 2.895 111.694 108.800 -0.002 0.000 2.346 166 G HA2 0.214 4.175 3.960 0.000 0.000 0.294 166 G HA3 0.214 4.175 3.960 0.000 0.000 0.294 166 G C -2.728 172.179 174.900 0.011 0.000 1.294 166 G CA -0.716 44.380 45.100 -0.006 0.000 0.962 166 G HN 0.455 nan 8.290 nan 0.000 0.508 167 P HA 0.010 nan 4.420 nan 0.000 0.215 167 P C 1.096 178.407 177.300 0.018 0.000 1.153 167 P CA 1.518 64.627 63.100 0.015 0.000 0.853 167 P CB 0.070 31.775 31.700 0.008 0.000 0.788 168 K N -0.134 120.277 120.400 0.017 0.000 2.684 168 K HA 0.068 4.388 4.320 0.000 0.000 0.215 168 K C 1.624 178.238 176.600 0.023 0.000 1.073 168 K CA -0.173 56.127 56.287 0.021 0.000 1.197 168 K CB -0.023 32.492 32.500 0.025 0.000 0.955 168 K HN 0.092 nan 8.250 nan 0.000 0.473 169 Q N 1.641 121.453 119.800 0.020 0.000 2.077 169 Q HA -0.288 4.052 4.340 0.000 0.000 0.206 169 Q C 1.844 177.859 176.000 0.024 0.000 0.989 169 Q CA 1.969 57.783 55.803 0.018 0.000 0.853 169 Q CB 0.170 28.920 28.738 0.021 0.000 0.907 169 Q HN 0.324 nan 8.270 nan 0.000 0.418 170 Q N 0.576 120.391 119.800 0.026 0.000 2.096 170 Q HA -0.182 4.158 4.340 0.000 0.000 0.204 170 Q C 1.736 177.755 176.000 0.032 0.000 0.982 170 Q CA 2.311 58.131 55.803 0.028 0.000 0.850 170 Q CB -0.125 28.627 28.738 0.024 0.000 0.901 170 Q HN 0.442 nan 8.270 nan 0.000 0.422 171 E N -0.247 119.971 120.200 0.030 0.000 2.051 171 E HA -0.146 4.204 4.350 0.000 0.000 0.192 171 E C 1.857 178.483 176.600 0.043 0.000 0.991 171 E CA 1.411 57.830 56.400 0.032 0.000 0.799 171 E CB -0.285 29.430 29.700 0.026 0.000 0.748 171 E HN 0.366 nan 8.360 nan 0.000 0.449 172 I N 1.025 121.622 120.570 0.045 0.000 2.163 172 I HA -0.241 3.929 4.170 0.000 0.000 0.243 172 I C 2.037 178.191 176.117 0.062 0.000 1.085 172 I CA 1.531 62.865 61.300 0.056 0.000 1.347 172 I CB -1.835 36.192 38.000 0.045 0.000 1.044 172 I HN 0.123 nan 8.210 nan 0.000 0.408 173 T N 1.280 115.863 114.554 0.049 0.000 2.652 173 T HA -0.177 4.173 4.350 0.000 0.000 0.267 173 T C 1.965 176.707 174.700 0.070 0.000 1.039 173 T CA 2.634 64.766 62.100 0.054 0.000 1.153 173 T CB -0.739 68.157 68.868 0.046 0.000 0.863 173 T HN 0.593 nan 8.240 nan 0.000 0.428 174 T N 1.501 116.093 114.554 0.063 0.000 2.788 174 T HA -0.174 4.176 4.350 0.000 0.000 0.268 174 T C 1.908 176.660 174.700 0.087 0.000 1.044 174 T CA 1.350 63.489 62.100 0.066 0.000 1.139 174 T CB -0.558 68.339 68.868 0.049 0.000 0.867 174 T HN 0.310 nan 8.240 nan 0.000 0.454 175 N N 1.714 120.471 118.700 0.094 0.000 2.043 175 N HA -0.073 4.667 4.740 0.000 0.000 0.193 175 N C 1.956 177.588 175.510 0.202 0.000 1.037 175 N CA 1.535 54.664 53.050 0.131 0.000 0.851 175 N CB -0.404 38.156 38.487 0.122 0.000 1.027 175 N HN 0.477 nan 8.380 nan 0.000 0.422 176 L N 0.960 122.286 121.223 0.173 0.000 2.093 176 L HA -0.081 4.259 4.340 0.000 0.000 0.208 176 L C 2.444 179.423 176.870 0.183 0.000 1.085 176 L CA 0.973 55.916 54.840 0.171 0.000 0.755 176 L CB -0.443 41.680 42.059 0.106 0.000 0.904 176 L HN 0.197 nan 8.230 nan 0.000 0.435 177 E N 0.418 120.700 120.200 0.137 0.000 2.058 177 E HA -0.248 4.102 4.350 0.000 0.000 0.194 177 E C 1.913 178.591 176.600 0.129 0.000 0.997 177 E CA 1.706 58.177 56.400 0.118 0.000 0.801 177 E CB -0.230 29.523 29.700 0.088 0.000 0.746 177 E HN 0.573 nan 8.360 nan 0.000 0.450 178 N N -0.106 118.675 118.700 0.134 0.000 2.069 178 N HA -0.156 4.584 4.740 0.000 0.000 0.191 178 N C 1.277 176.876 175.510 0.148 0.000 1.031 178 N CA 0.353 53.475 53.050 0.120 0.000 0.852 178 N CB -0.228 38.325 38.487 0.111 0.000 1.018 178 N HN 0.200 nan 8.380 nan 0.000 0.423 187 E N 2.228 122.121 120.200 -0.511 0.000 2.085 187 E HA -0.174 4.176 4.350 0.000 0.000 0.194 187 E C 1.998 178.546 176.600 -0.087 0.000 0.994 187 E CA 2.296 58.433 56.400 -0.438 0.000 0.801 187 E CB -0.106 29.191 29.700 -0.672 0.000 0.743 187 E HN -0.071 nan 8.360 nan 0.000 0.453 188 K N 0.173 120.530 120.400 -0.072 0.000 2.148 188 K HA -0.029 4.291 4.320 0.000 0.000 0.204 188 K C 2.096 178.757 176.600 0.102 0.000 1.050 188 K CA 0.599 56.899 56.287 0.022 0.000 0.942 188 K CB -0.358 32.149 32.500 0.013 0.000 0.724 188 K HN 0.088 nan 8.250 nan 0.000 0.446 189 V N 0.887 120.860 119.914 0.098 0.000 2.427 189 V HA -0.161 3.959 4.120 0.000 0.000 0.248 189 V C 2.409 178.606 176.094 0.172 0.000 1.051 189 V CA 1.115 63.475 62.300 0.100 0.000 1.048 189 V CB -0.328 31.536 31.823 0.069 0.000 0.666 189 V HN -0.057 nan 8.190 nan 0.000 0.456 190 V N -0.025 120.011 119.914 0.202 0.000 2.407 190 V HA -0.251 3.869 4.120 0.000 0.000 0.248 190 V C 2.382 178.581 176.094 0.175 0.000 1.055 190 V CA 1.969 64.391 62.300 0.204 0.000 1.049 190 V CB -0.601 31.391 31.823 0.282 0.000 0.662 190 V HN 0.610 nan 8.190 nan 0.000 0.455 191 E N -0.522 119.773 120.200 0.160 0.000 2.072 191 E HA -0.203 4.147 4.350 0.000 0.000 0.191 191 E C 2.019 178.729 176.600 0.183 0.000 0.985 191 E CA 1.411 57.894 56.400 0.138 0.000 0.801 191 E CB -0.243 29.516 29.700 0.098 0.000 0.750 191 E HN 0.608 nan 8.360 nan 0.000 0.452 192 F N 1.858 121.847 119.950 0.064 0.000 2.095 192 F HA -0.242 4.286 4.527 0.000 0.000 0.298 192 F C 2.133 177.984 175.800 0.084 0.000 1.104 192 F CA 1.550 59.597 58.000 0.078 0.000 1.232 192 F CB -0.619 38.372 39.000 -0.015 0.000 0.987 192 F HN -0.037 nan 8.300 nan 0.000 0.475 193 A N 1.231 124.321 122.820 0.450 0.000 1.859 193 A HA -0.223 4.098 4.320 0.000 0.000 0.217 193 A C 2.374 180.043 177.584 0.141 0.000 1.198 193 A CA 2.426 54.634 52.037 0.285 0.000 0.629 193 A CB -1.437 17.677 19.000 0.190 0.000 0.830 193 A HN 0.530 nan 8.150 nan 0.000 0.446 194 I N -0.739 119.903 120.570 0.119 0.000 2.286 194 I HA -0.221 3.949 4.170 0.000 0.000 0.248 194 I C 2.595 178.788 176.117 0.128 0.000 1.115 194 I CA 1.639 63.002 61.300 0.104 0.000 1.392 194 I CB -0.785 37.272 38.000 0.095 0.000 1.065 194 I HN 0.295 nan 8.210 nan 0.000 0.418 195 T N -0.463 114.134 114.554 0.071 0.000 2.622 195 T HA -0.214 4.136 4.350 0.000 0.000 0.266 195 T C 1.823 176.492 174.700 -0.053 0.000 1.047 195 T CA 1.407 63.505 62.100 -0.004 0.000 1.159 195 T CB -0.467 68.359 68.868 -0.069 0.000 0.863 195 T HN 0.416 nan 8.240 nan 0.000 0.422 196 H N 0.010 118.944 119.070 -0.226 0.000 2.489 196 H HA -0.016 4.541 4.556 0.000 0.000 0.293 196 H C 2.266 177.571 175.328 -0.037 0.000 1.066 196 H CA 1.380 57.317 56.048 -0.185 0.000 1.305 196 H CB -0.152 29.422 29.762 -0.312 0.000 1.386 196 H HN 0.269 nan 8.280 nan 0.000 0.551 197 M N 0.729 120.415 119.600 0.142 0.000 2.175 197 M HA -0.079 4.401 4.480 0.000 0.000 0.264 197 M C 1.916 178.356 176.300 0.233 0.000 1.063 197 M CA 1.357 56.771 55.300 0.190 0.000 1.119 197 M CB -0.143 32.576 32.600 0.199 0.000 1.377 197 M HN 0.107 nan 8.290 nan 0.000 0.415 198 I N -0.110 120.572 120.570 0.186 0.000 2.286 198 I HA -0.228 3.942 4.170 0.000 0.000 0.245 198 I C 1.611 177.696 176.117 -0.053 0.000 1.104 198 I CA 0.916 62.229 61.300 0.021 0.000 1.397 198 I CB -0.787 37.198 38.000 -0.024 0.000 1.072 198 I HN 0.244 nan 8.210 nan 0.000 0.417 199 D N 1.644 122.002 120.400 -0.069 0.000 2.087 199 D HA -0.188 4.453 4.640 0.000 0.000 0.192 199 D C 2.251 178.520 176.300 -0.051 0.000 0.993 199 D CA 1.796 55.738 54.000 -0.097 0.000 0.828 199 D CB -0.405 40.289 40.800 -0.177 0.000 0.968 199 D HN 0.314 nan 8.370 nan 0.000 0.448 200 A N 0.188 123.000 122.820 -0.014 0.000 1.972 200 A HA -0.067 4.253 4.320 0.000 0.000 0.219 200 A C 2.236 179.828 177.584 0.013 0.000 1.169 200 A CA 0.926 52.971 52.037 0.013 0.000 0.635 200 A CB -0.560 18.468 19.000 0.047 0.000 0.810 200 A HN 0.233 nan 8.150 nan 0.000 0.446 201 L N -1.462 119.772 121.223 0.019 0.000 2.529 201 L HA 0.193 4.534 4.340 0.000 0.000 0.223 201 L C 1.596 178.438 176.870 -0.046 0.000 1.113 201 L CA 0.431 55.278 54.840 0.011 0.000 0.861 201 L CB -0.233 41.868 42.059 0.071 0.000 1.012 201 L HN 0.547 nan 8.230 nan 0.000 0.461 202 G N 1.409 110.166 108.800 -0.071 0.000 2.283 202 G HA2 -0.257 3.703 3.960 0.000 0.000 0.280 202 G HA3 -0.257 3.703 3.960 0.000 0.000 0.280 202 G C 0.100 174.910 174.900 -0.151 0.000 1.029 202 G CA 0.683 45.726 45.100 -0.096 0.000 0.840 202 G HN 0.336 nan 8.290 nan 0.000 0.505 203 T N -0.965 113.436 114.554 -0.255 0.000 2.906 203 T HA 0.600 4.950 4.350 0.000 0.000 0.295 203 T C -0.557 173.760 174.700 -0.639 0.000 1.061 203 T CA -0.673 61.188 62.100 -0.398 0.000 1.000 203 T CB 2.455 71.061 68.868 -0.436 0.000 1.103 203 T HN 0.227 nan 8.240 nan 0.000 0.486 204 E N 0.542 120.429 120.200 -0.522 0.000 2.242 204 E HA 0.662 5.012 4.350 0.000 0.000 0.275 204 E C -1.507 174.776 176.600 -0.530 0.000 1.002 204 E CA -0.517 55.623 56.400 -0.434 0.000 0.841 204 E CB 0.670 30.255 29.700 -0.192 0.000 1.109 204 E HN 0.453 nan 8.360 nan 0.000 0.394 205 F N 1.164 121.111 119.950 -0.004 0.000 2.546 205 F HA 0.407 4.934 4.527 0.000 0.000 0.320 205 F C 0.710 176.512 175.800 0.004 0.000 1.076 205 F CA -0.892 57.109 58.000 0.001 0.000 0.928 205 F CB 1.858 40.861 39.000 0.004 0.000 1.189 205 F HN 0.486 nan 8.300 nan 0.000 0.465 206 S N 1.269 117.098 115.700 0.215 0.000 2.647 206 S HA 0.321 4.791 4.470 0.000 0.000 0.284 206 S C 0.875 175.540 174.600 0.108 0.000 1.134 206 S CA -0.562 57.710 58.200 0.119 0.000 1.027 206 S CB 1.111 64.359 63.200 0.080 0.000 1.180 206 S HN 0.798 nan 8.310 nan 0.000 0.521 207 K N -0.045 120.395 120.400 0.067 0.000 2.365 207 K HA 0.138 4.458 4.320 0.000 0.000 0.197 207 K C 0.234 176.853 176.600 0.032 0.000 1.042 207 K CA 0.575 56.891 56.287 0.048 0.000 0.987 207 K CB -0.400 32.123 32.500 0.039 0.000 0.779 207 K HN 0.390 nan 8.250 nan 0.000 0.484 208 N N 1.227 119.950 118.700 0.038 0.000 2.235 208 N HA 0.020 4.760 4.740 0.000 0.000 0.209 208 N C -0.269 175.259 175.510 0.030 0.000 1.122 208 N CA 0.230 53.297 53.050 0.027 0.000 0.845 208 N CB 0.835 39.338 38.487 0.028 0.000 1.004 208 N HN 0.240 nan 8.380 nan 0.000 0.499 209 D N -0.109 120.316 120.400 0.041 0.000 2.389 209 D HA 0.205 4.845 4.640 0.000 0.000 0.206 209 D C 0.655 176.904 176.300 -0.085 0.000 1.055 209 D CA 0.213 54.243 54.000 0.050 0.000 0.856 209 D CB 1.357 42.287 40.800 0.217 0.000 0.957 209 D HN 0.178 nan 8.370 nan 0.000 0.509 210 L N -0.058 121.093 121.223 -0.120 0.000 2.271 210 L HA 0.553 4.893 4.340 0.000 0.000 0.265 210 L C -0.214 176.594 176.870 -0.103 0.000 1.013 210 L CA -0.812 53.909 54.840 -0.199 0.000 0.820 210 L CB 2.171 44.083 42.059 -0.245 0.000 1.352 210 L HN -0.262 nan 8.230 nan 0.000 0.443 211 E N 0.182 120.320 120.200 -0.103 0.000 2.311 211 E HA 0.521 4.871 4.350 0.000 0.000 0.281 211 E C -2.066 174.497 176.600 -0.062 0.000 0.905 211 E CA -0.412 55.951 56.400 -0.062 0.000 0.778 211 E CB 2.470 32.143 29.700 -0.045 0.000 1.240 211 E HN 0.262 nan 8.360 nan 0.000 0.410 212 V N 2.486 122.369 119.914 -0.051 0.000 2.656 212 V HA 0.814 4.934 4.120 0.000 0.000 0.307 212 V C 0.216 176.240 176.094 -0.117 0.000 1.051 212 V CA -0.525 61.740 62.300 -0.058 0.000 0.893 212 V CB 1.910 33.719 31.823 -0.023 0.000 0.999 212 V HN 0.707 nan 8.190 nan 0.000 0.426 213 G N 2.330 111.049 108.800 -0.136 0.000 2.495 213 G HA2 0.712 4.672 3.960 0.000 0.000 0.318 213 G HA3 0.712 4.672 3.960 0.000 0.000 0.318 213 G C -1.496 173.134 174.900 -0.451 0.000 1.257 213 G CA -0.615 44.293 45.100 -0.319 0.000 0.962 213 G HN 0.595 nan 8.290 nan 0.000 0.483 214 V N 0.468 119.762 119.914 -1.034 0.000 2.709 214 V HA 0.810 4.930 4.120 0.000 0.000 0.308 214 V C 0.066 175.527 176.094 -1.056 0.000 1.062 214 V CA -0.867 60.836 62.300 -0.994 0.000 0.901 214 V CB 1.590 32.557 31.823 -1.427 0.000 1.003 214 V HN 1.192 nan 8.190 nan 0.000 0.425 215 A N 2.995 125.587 122.820 -0.380 0.000 2.342 215 A HA 0.986 5.306 4.320 0.000 0.000 0.323 215 A C -0.034 177.494 177.584 -0.093 0.000 1.125 215 A CA -0.147 51.834 52.037 -0.093 0.000 0.785 215 A CB 1.659 20.772 19.000 0.190 0.000 1.221 215 A HN 1.091 nan 8.150 nan 0.000 0.463 216 T N -1.034 113.509 114.554 -0.020 0.000 2.778 216 T HA 0.612 4.962 4.350 0.000 0.000 0.293 216 T C -0.282 174.466 174.700 0.081 0.000 1.144 216 T CA -0.948 61.181 62.100 0.048 0.000 1.010 216 T CB 0.755 69.678 68.868 0.091 0.000 1.325 216 T HN 0.609 nan 8.240 nan 0.000 0.515 217 K N 1.777 122.229 120.400 0.086 0.000 2.473 217 K HA 0.198 4.518 4.320 0.000 0.000 0.277 217 K C -0.106 176.545 176.600 0.086 0.000 1.052 217 K CA 0.938 57.272 56.287 0.080 0.000 1.114 217 K CB -1.165 31.379 32.500 0.074 0.000 0.869 217 K HN 0.714 nan 8.250 nan 0.000 0.481 221 F N 5.582 125.560 119.950 0.047 0.000 2.539 221 F HA 0.715 5.242 4.527 0.000 0.000 0.318 221 F C -1.697 174.086 175.800 -0.028 0.000 1.135 221 F CA -0.516 57.417 58.000 -0.111 0.000 0.915 221 F CB 0.977 39.928 39.000 -0.082 0.000 1.176 221 F HN 0.447 nan 8.300 nan 0.000 0.440 222 F N 1.626 120.953 119.950 -1.039 0.000 2.664 222 F HA 0.818 5.345 4.527 0.000 0.000 0.317 222 F C -1.014 174.253 175.800 -0.889 0.000 1.108 222 F CA -1.012 56.539 58.000 -0.748 0.000 0.957 222 F CB 1.364 40.109 39.000 -0.424 0.000 1.365 222 F HN 0.495 nan 8.300 nan 0.000 0.475 223 T N 0.311 114.691 114.554 -0.291 0.000 2.829 223 T HA 0.695 5.045 4.350 0.000 0.000 0.280 223 T C -0.472 174.212 174.700 -0.027 0.000 0.999 223 T CA -0.790 61.173 62.100 -0.229 0.000 0.983 223 T CB 1.170 69.962 68.868 -0.128 0.000 0.968 223 T HN 0.808 nan 8.240 nan 0.000 0.446 224 L N 2.721 123.932 121.223 -0.020 0.000 2.472 224 L HA 0.443 4.783 4.340 0.000 0.000 0.260 224 L C 1.266 178.155 176.870 0.033 0.000 1.209 224 L CA -0.761 54.115 54.840 0.060 0.000 0.817 224 L CB 0.524 42.642 42.059 0.099 0.000 1.106 224 L HN 0.979 nan 8.230 nan 0.000 0.479 225 S N 0.026 115.754 115.700 0.046 0.000 2.745 225 S HA 0.516 4.987 4.470 0.000 0.000 0.292 225 S C 0.855 175.473 174.600 0.030 0.000 1.133 225 S CA -0.258 57.958 58.200 0.027 0.000 0.998 225 S CB 1.598 64.812 63.200 0.023 0.000 1.087 225 S HN 0.665 nan 8.310 nan 0.000 0.551 226 A N 0.687 123.519 122.820 0.020 0.000 1.917 226 A HA -0.120 4.200 4.320 0.000 0.000 0.219 226 A C 2.066 179.668 177.584 0.030 0.000 1.182 226 A CA 1.652 53.702 52.037 0.022 0.000 0.633 226 A CB -0.952 18.058 19.000 0.017 0.000 0.819 226 A HN 0.819 nan 8.150 nan 0.000 0.448 227 E N 0.152 120.371 120.200 0.031 0.000 2.107 227 E HA -0.108 4.242 4.350 0.000 0.000 0.191 227 E C 1.729 178.358 176.600 0.048 0.000 0.982 227 E CA 1.101 57.521 56.400 0.034 0.000 0.809 227 E CB -0.621 29.095 29.700 0.027 0.000 0.756 227 E HN 0.819 nan 8.360 nan 0.000 0.459 228 N N 0.495 119.234 118.700 0.066 0.000 2.244 228 N HA -0.062 4.678 4.740 0.000 0.000 0.183 228 N C 1.980 177.554 175.510 0.106 0.000 1.016 228 N CA 0.611 53.724 53.050 0.105 0.000 0.866 228 N CB 0.039 38.618 38.487 0.154 0.000 0.980 228 N HN 0.127 nan 8.380 nan 0.000 0.430 229 I N 0.910 121.529 120.570 0.082 0.000 2.233 229 I HA -0.177 3.993 4.170 0.000 0.000 0.243 229 I C 2.547 178.700 176.117 0.059 0.000 1.093 229 I CA 0.982 62.324 61.300 0.071 0.000 1.380 229 I CB -0.348 37.679 38.000 0.044 0.000 1.067 229 I HN 0.094 nan 8.210 nan 0.000 0.413 230 E N 1.780 122.009 120.200 0.049 0.000 2.114 230 E HA -0.321 4.029 4.350 0.000 0.000 0.199 230 E C 1.976 178.599 176.600 0.039 0.000 1.008 230 E CA 1.960 58.386 56.400 0.042 0.000 0.810 230 E CB -0.267 29.454 29.700 0.034 0.000 0.739 230 E HN 0.470 nan 8.360 nan 0.000 0.456 231 E N -0.813 119.410 120.200 0.038 0.000 2.153 231 E HA -0.235 4.115 4.350 0.000 0.000 0.194 231 E C 2.044 178.659 176.600 0.025 0.000 0.988 231 E CA 0.901 57.317 56.400 0.027 0.000 0.811 231 E CB -0.014 29.701 29.700 0.025 0.000 0.746 231 E HN 0.029 nan 8.360 nan 0.000 0.466 232 R N -0.201 120.324 120.500 0.043 0.000 2.075 232 R HA -0.008 4.332 4.340 0.000 0.000 0.226 232 R C 2.139 178.468 176.300 0.048 0.000 1.114 232 R CA 0.646 56.774 56.100 0.047 0.000 0.972 232 R CB -0.443 29.904 30.300 0.078 0.000 0.869 232 R HN 0.177 nan 8.270 nan 0.000 0.437 233 L N -0.193 121.063 121.223 0.055 0.000 2.083 233 L HA -0.114 4.226 4.340 0.000 0.000 0.209 233 L C 2.098 178.993 176.870 0.042 0.000 1.083 233 L CA 1.358 56.234 54.840 0.060 0.000 0.752 233 L CB -0.710 41.390 42.059 0.068 0.000 0.899 233 L HN 0.013 nan 8.230 nan 0.000 0.433 234 V N -0.564 119.369 119.914 0.032 0.000 2.358 234 V HA -0.268 3.852 4.120 0.000 0.000 0.246 234 V C 2.678 178.782 176.094 0.016 0.000 1.047 234 V CA 1.495 63.808 62.300 0.021 0.000 1.035 234 V CB -0.990 30.843 31.823 0.016 0.000 0.658 234 V HN 0.491 nan 8.190 nan 0.000 0.452 235 A N 1.059 123.888 122.820 0.015 0.000 1.877 235 A HA -0.207 4.113 4.320 0.000 0.000 0.216 235 A C 2.087 179.682 177.584 0.017 0.000 1.186 235 A CA 2.213 54.256 52.037 0.010 0.000 0.620 235 A CB -0.653 18.350 19.000 0.003 0.000 0.822 235 A HN 0.691 nan 8.150 nan 0.000 0.443 236 I N -1.716 118.870 120.570 0.027 0.000 2.493 236 I HA 0.007 4.178 4.170 0.000 0.000 0.254 236 I C 2.257 178.384 176.117 0.017 0.000 1.160 236 I CA 1.230 62.546 61.300 0.027 0.000 1.445 236 I CB -0.973 37.052 38.000 0.041 0.000 1.086 236 I HN 0.155 nan 8.210 nan 0.000 0.433 237 A N 0.851 123.681 122.820 0.017 0.000 1.873 237 A HA -0.096 4.224 4.320 0.000 0.000 0.215 237 A C 1.686 179.273 177.584 0.005 0.000 1.186 237 A CA 1.180 53.223 52.037 0.010 0.000 0.616 237 A CB -0.883 18.124 19.000 0.012 0.000 0.823 237 A HN 0.627 nan 8.150 nan 0.000 0.442 238 E N -0.365 119.838 120.200 0.006 0.000 2.148 238 E HA 0.201 4.551 4.350 0.000 0.000 0.308 238 E C 0.247 176.850 176.600 0.004 0.000 1.278 238 E CA -0.025 56.378 56.400 0.004 0.000 1.368 238 E CB 0.022 29.724 29.700 0.003 0.000 1.229 238 E HN 0.672 nan 8.360 nan 0.000 0.494 239 Q N 0.165 119.966 119.800 0.002 0.000 1.466 239 Q HA -0.003 4.337 4.340 0.000 0.000 0.156 239 Q C -0.381 175.617 176.000 -0.003 0.000 0.637 239 Q CA -0.029 55.776 55.803 0.003 0.000 0.669 239 Q CB 0.630 29.373 28.738 0.008 0.000 1.155 239 Q HN 0.250 nan 8.270 nan 0.000 0.356 240 D N 0.000 120.396 120.400 -0.007 0.000 6.856 240 D HA 0.000 4.640 4.640 0.000 0.000 0.175 240 D CA 0.000 53.991 54.000 -0.014 0.000 0.868 240 D CB 0.000 40.788 40.800 -0.021 0.000 0.688 240 D HN 0.000 nan 8.370 nan 0.000 0.683