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 4tim_1_A DATA FIRST_RESID 2 DATA SEQUENCE SKPQPIAAAN WKCNGSQQSL SELIDLFNST SINHDVQCVV ASTFVHLAMT DATA SEQUENCE KERLSHPKFV IAAQNAIAKS GAFTGEVSLP ILKDFGVNWI VLGHSERRAY DATA SEQUENCE YGETNEIVAD KVAAAVASGF MVIACIGETL QERESGRTAV VVLTQIAAIA DATA SEQUENCE KKLKKADWAK VVIAYEPVWA IGTGKVATPQ QAQEAHALIR SWVSSKIGAD DATA SEQUENCE VAGELRILYG GSVNGKNART LYQQRDVNGF LVGGASLKPE FVDIIKATQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.596 174.600 -0.007 0.000 1.055 2 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 2 S CB 0.000 63.201 63.200 0.002 0.000 0.593 3 K N 2.424 122.830 120.400 0.009 0.000 2.395 3 K HA 0.665 4.983 4.320 -0.002 0.000 0.247 3 K C -2.519 174.108 176.600 0.045 0.000 0.973 3 K CA -2.005 54.292 56.287 0.016 0.000 0.828 3 K CB 1.284 33.791 32.500 0.012 0.000 1.272 3 K HN 0.322 nan 8.250 nan 0.000 0.439 4 P HA 0.023 nan 4.420 nan 0.000 0.277 4 P C -0.861 176.488 177.300 0.083 0.000 1.276 4 P CA -0.584 62.554 63.100 0.063 0.000 0.788 4 P CB 0.393 32.133 31.700 0.067 0.000 1.114 5 Q N 1.072 120.918 119.800 0.077 0.000 2.269 5 Q HA 0.029 4.367 4.340 -0.002 0.000 0.300 5 Q C -1.956 174.094 176.000 0.084 0.000 1.070 5 Q CA -0.990 54.858 55.803 0.074 0.000 0.957 5 Q CB -0.013 28.761 28.738 0.060 0.000 1.131 5 Q HN 0.220 nan 8.270 nan 0.000 0.377 6 P HA 0.262 nan 4.420 nan 0.000 0.276 6 P C -0.764 176.532 177.300 -0.006 0.000 1.261 6 P CA -0.061 63.080 63.100 0.069 0.000 0.800 6 P CB 0.772 32.495 31.700 0.038 0.000 1.066 7 I N -0.025 120.536 120.570 -0.015 0.000 2.534 7 I HA 0.486 4.654 4.170 -0.002 0.000 0.288 7 I C -0.540 175.543 176.117 -0.057 0.000 1.077 7 I CA -0.808 60.456 61.300 -0.059 0.000 1.051 7 I CB 2.105 40.117 38.000 0.020 0.000 1.234 7 I HN 0.256 nan 8.210 nan 0.000 0.425 8 A N 5.273 128.011 122.820 -0.136 0.000 2.293 8 A HA 0.877 5.195 4.320 -0.002 0.000 0.312 8 A C -0.453 177.123 177.584 -0.013 0.000 1.309 8 A CA -0.462 51.532 52.037 -0.071 0.000 0.839 8 A CB 0.835 19.643 19.000 -0.319 0.000 1.155 8 A HN 0.731 nan 8.150 nan 0.000 0.501 9 A N 2.082 124.985 122.820 0.138 0.000 2.288 9 A HA 0.762 5.081 4.320 -0.002 0.000 0.320 9 A C 0.249 177.917 177.584 0.141 0.000 1.217 9 A CA 0.021 52.114 52.037 0.093 0.000 0.840 9 A CB 0.840 19.855 19.000 0.024 0.000 1.179 9 A HN 1.948 nan 8.150 nan 0.000 0.504 10 A N 2.946 125.710 122.820 -0.095 0.000 2.253 10 A HA 0.543 4.861 4.320 -0.002 0.000 0.316 10 A C -0.105 177.270 177.584 -0.348 0.000 1.327 10 A CA -0.572 51.227 52.037 -0.396 0.000 0.917 10 A CB -0.135 18.297 19.000 -0.946 0.000 1.162 10 A HN 0.725 nan 8.150 nan 0.000 0.535 11 N N 3.067 121.681 118.700 -0.143 0.000 2.589 11 N HA 0.146 4.885 4.740 -0.002 0.000 0.232 11 N C 0.238 175.788 175.510 0.066 0.000 1.015 11 N CA -0.689 52.319 53.050 -0.070 0.000 0.931 11 N CB 0.124 38.607 38.487 -0.006 0.000 1.150 11 N HN 0.679 nan 8.380 nan 0.000 0.512 12 W N 3.391 124.645 121.300 -0.077 0.000 2.465 12 W HA 0.028 4.687 4.660 -0.002 0.000 0.268 12 W C 1.044 177.522 176.519 -0.068 0.000 1.242 12 W CA 0.013 57.316 57.345 -0.069 0.000 1.248 12 W CB -0.478 28.953 29.460 -0.048 0.000 1.118 12 W HN 0.516 nan 8.180 nan 0.000 0.587 13 K N -1.499 118.965 120.400 0.106 0.000 1.888 13 K HA -0.348 3.971 4.320 -0.002 0.000 0.330 13 K C 0.166 176.786 176.600 0.033 0.000 1.719 13 K CA 1.194 57.486 56.287 0.008 0.000 0.669 13 K CB -1.754 30.739 32.500 -0.011 0.000 0.941 13 K HN 0.036 nan 8.250 nan 0.000 0.795 14 C N 3.497 122.806 119.300 0.015 0.000 2.478 14 C HA 0.343 4.801 4.460 -0.002 0.000 0.471 14 C C -0.678 174.325 174.990 0.022 0.000 1.146 14 C CA -0.306 58.719 59.018 0.011 0.000 1.532 14 C CB -2.181 25.561 27.740 0.003 0.000 1.622 14 C HN 0.385 nan 8.230 nan 0.000 0.568 15 N N 1.060 119.786 118.700 0.043 0.000 2.525 15 N HA 0.710 5.449 4.740 -0.002 0.000 0.270 15 N C -0.490 175.021 175.510 0.001 0.000 1.321 15 N CA 0.353 53.405 53.050 0.003 0.000 0.797 15 N CB 2.105 40.559 38.487 -0.055 0.000 1.529 15 N HN 0.767 nan 8.380 nan 0.000 0.491 16 G N 0.085 108.836 108.800 -0.081 0.000 2.539 16 G HA2 0.108 4.067 3.960 -0.002 0.000 0.686 16 G HA3 0.108 4.067 3.960 -0.002 0.000 0.686 16 G C -1.115 173.716 174.900 -0.115 0.000 1.258 16 G CA -0.366 44.603 45.100 -0.217 0.000 0.846 16 G HN 0.894 nan 8.290 nan 0.000 0.647 17 S N -0.216 115.334 115.700 -0.251 0.000 2.549 17 S HA 0.631 5.100 4.470 -0.002 0.000 0.280 17 S C 0.959 175.400 174.600 -0.265 0.000 1.109 17 S CA 0.203 58.310 58.200 -0.154 0.000 0.905 17 S CB 2.163 65.305 63.200 -0.098 0.000 1.081 17 S HN 0.914 nan 8.310 nan 0.000 0.477 18 Q N 0.664 120.367 119.800 -0.163 0.000 2.118 18 Q HA -0.249 4.089 4.340 -0.002 0.000 0.211 18 Q C 1.891 177.797 176.000 -0.158 0.000 0.998 18 Q CA 2.123 57.838 55.803 -0.148 0.000 0.872 18 Q CB -0.257 28.456 28.738 -0.042 0.000 0.925 18 Q HN 0.690 nan 8.270 nan 0.000 0.414 19 Q N 0.097 119.818 119.800 -0.131 0.000 1.948 19 Q HA -0.176 4.162 4.340 -0.002 0.000 0.205 19 Q C 2.427 178.322 176.000 -0.174 0.000 0.992 19 Q CA 2.052 57.780 55.803 -0.126 0.000 0.849 19 Q CB -0.449 28.233 28.738 -0.093 0.000 0.918 19 Q HN 0.498 nan 8.270 nan 0.000 0.421 20 S N 0.428 116.005 115.700 -0.205 0.000 2.387 20 S HA -0.162 4.307 4.470 -0.002 0.000 0.230 20 S C 2.187 176.578 174.600 -0.348 0.000 1.035 20 S CA 1.448 59.497 58.200 -0.252 0.000 1.014 20 S CB -0.727 62.319 63.200 -0.256 0.000 0.836 20 S HN 0.359 nan 8.310 nan 0.000 0.466 21 L N 1.174 122.143 121.223 -0.423 0.000 2.056 21 L HA -0.027 4.312 4.340 -0.002 0.000 0.207 21 L C 2.988 179.670 176.870 -0.312 0.000 1.078 21 L CA 1.361 55.890 54.840 -0.519 0.000 0.749 21 L CB -0.959 40.699 42.059 -0.669 0.000 0.901 21 L HN 0.307 nan 8.230 nan 0.000 0.433 22 S N -0.327 115.241 115.700 -0.220 0.000 2.400 22 S HA -0.187 4.281 4.470 -0.002 0.000 0.232 22 S C 1.860 176.368 174.600 -0.152 0.000 1.025 22 S CA 1.320 59.435 58.200 -0.141 0.000 0.993 22 S CB -0.183 62.955 63.200 -0.102 0.000 0.808 22 S HN 0.461 nan 8.310 nan 0.000 0.478 23 E N 0.870 120.960 120.200 -0.185 0.000 2.046 23 E HA -0.016 4.333 4.350 -0.002 0.000 0.190 23 E C 2.080 178.540 176.600 -0.233 0.000 0.982 23 E CA 0.662 56.957 56.400 -0.174 0.000 0.800 23 E CB -0.205 29.403 29.700 -0.155 0.000 0.756 23 E HN 0.345 nan 8.360 nan 0.000 0.449 24 L N 1.002 122.023 121.223 -0.336 0.000 2.012 24 L HA -0.228 4.111 4.340 -0.002 0.000 0.210 24 L C 2.445 178.908 176.870 -0.680 0.000 1.073 24 L CA 1.180 55.692 54.840 -0.547 0.000 0.748 24 L CB -0.371 41.312 42.059 -0.627 0.000 0.891 24 L HN 0.237 nan 8.230 nan 0.000 0.431 25 I N -0.207 120.136 120.570 -0.377 0.000 2.151 25 I HA -0.374 3.795 4.170 -0.002 0.000 0.243 25 I C 2.158 178.196 176.117 -0.131 0.000 1.080 25 I CA 1.490 62.679 61.300 -0.185 0.000 1.339 25 I CB -0.566 37.416 38.000 -0.030 0.000 1.039 25 I HN 0.328 nan 8.210 nan 0.000 0.409 26 D N 0.858 121.184 120.400 -0.123 0.000 2.104 26 D HA -0.186 4.452 4.640 -0.002 0.000 0.194 26 D C 2.229 178.510 176.300 -0.031 0.000 0.994 26 D CA 1.023 54.985 54.000 -0.064 0.000 0.830 26 D CB -0.447 40.318 40.800 -0.059 0.000 0.959 26 D HN 0.203 nan 8.370 nan 0.000 0.452 27 L N 0.417 121.598 121.223 -0.071 0.000 2.043 27 L HA -0.217 4.122 4.340 -0.002 0.000 0.212 27 L C 2.233 179.211 176.870 0.181 0.000 1.075 27 L CA 1.657 56.509 54.840 0.020 0.000 0.752 27 L CB -0.638 41.389 42.059 -0.053 0.000 0.891 27 L HN -0.066 nan 8.230 nan 0.000 0.432 28 F N 0.605 120.527 119.950 -0.048 0.000 2.075 28 F HA -0.170 4.357 4.527 -0.001 0.000 0.297 28 F C 2.570 178.271 175.800 -0.165 0.000 1.113 28 F CA 1.042 58.933 58.000 -0.182 0.000 1.218 28 F CB -1.587 37.136 39.000 -0.462 0.000 0.984 28 F HN 0.238 nan 8.300 nan 0.000 0.472 29 N N -0.013 118.735 118.700 0.081 0.000 2.258 29 N HA -0.149 4.590 4.740 -0.002 0.000 0.187 29 N C 1.797 177.413 175.510 0.176 0.000 1.012 29 N CA 1.320 54.449 53.050 0.132 0.000 0.870 29 N CB -0.495 38.020 38.487 0.047 0.000 0.977 29 N HN 0.109 nan 8.380 nan 0.000 0.434 30 S N -0.557 115.227 115.700 0.140 0.000 2.527 30 S HA 0.052 4.521 4.470 -0.002 0.000 0.222 30 S C 0.458 175.149 174.600 0.151 0.000 0.985 30 S CA 0.147 58.413 58.200 0.110 0.000 0.921 30 S CB 0.153 63.402 63.200 0.081 0.000 0.772 30 S HN 0.277 nan 8.310 nan 0.000 0.529 31 T N 2.251 116.943 114.554 0.231 0.000 2.870 31 T HA 0.171 4.520 4.350 -0.002 0.000 0.300 31 T C 0.033 174.904 174.700 0.285 0.000 0.989 31 T CA 0.059 62.299 62.100 0.233 0.000 1.139 31 T CB 1.151 70.145 68.868 0.211 0.000 0.920 31 T HN 0.015 nan 8.240 nan 0.000 0.537 32 S N 2.849 118.657 115.700 0.180 0.000 2.420 32 S HA 0.538 5.007 4.470 -0.002 0.000 0.313 32 S C -0.486 174.200 174.600 0.143 0.000 1.079 32 S CA -0.794 57.496 58.200 0.149 0.000 1.104 32 S CB -0.459 62.794 63.200 0.089 0.000 0.969 32 S HN 0.513 nan 8.310 nan 0.000 0.471 33 I N 5.155 125.826 120.570 0.167 0.000 2.410 33 I HA 0.380 4.549 4.170 -0.002 0.000 0.286 33 I C 0.350 176.519 176.117 0.087 0.000 1.009 33 I CA -0.367 61.000 61.300 0.111 0.000 1.111 33 I CB 1.916 39.937 38.000 0.035 0.000 1.262 33 I HN 0.612 nan 8.210 nan 0.000 0.443 34 N N 2.532 121.310 118.700 0.131 0.000 2.322 34 N HA 0.052 4.790 4.740 -0.002 0.000 0.181 34 N C 0.148 175.736 175.510 0.130 0.000 1.088 34 N CA -0.239 52.874 53.050 0.106 0.000 0.885 34 N CB 0.149 38.684 38.487 0.080 0.000 1.013 34 N HN 0.698 nan 8.380 nan 0.000 0.472 35 H N -0.809 118.253 119.070 -0.013 0.000 2.500 35 H HA 0.370 4.925 4.556 -0.002 0.000 0.351 35 H C -0.798 174.515 175.328 -0.024 0.000 1.281 35 H CA -1.005 55.030 56.048 -0.021 0.000 1.368 35 H CB 0.608 30.348 29.762 -0.035 0.000 1.616 35 H HN -0.189 nan 8.280 nan 0.000 0.591 36 D N 0.845 121.245 120.400 0.001 0.000 2.393 36 D HA 0.237 4.875 4.640 -0.002 0.000 0.232 36 D C -1.320 174.889 176.300 -0.151 0.000 1.192 36 D CA -0.209 53.746 54.000 -0.075 0.000 0.882 36 D CB 0.438 41.242 40.800 0.006 0.000 1.038 36 D HN 0.466 nan 8.370 nan 0.000 0.499 37 V N 3.614 123.344 119.914 -0.306 0.000 2.808 37 V HA 0.465 4.584 4.120 -0.002 0.000 0.308 37 V C -1.493 174.429 176.094 -0.286 0.000 1.099 37 V CA -0.788 61.322 62.300 -0.316 0.000 0.920 37 V CB 2.089 33.601 31.823 -0.518 0.000 1.014 37 V HN 0.502 nan 8.190 nan 0.000 0.425 38 Q N 4.957 124.615 119.800 -0.236 0.000 2.303 38 Q HA 0.539 4.878 4.340 -0.002 0.000 0.257 38 Q C -1.059 174.667 176.000 -0.458 0.000 0.941 38 Q CA -0.067 55.560 55.803 -0.294 0.000 0.931 38 Q CB 1.069 29.692 28.738 -0.191 0.000 1.215 38 Q HN 0.897 nan 8.270 nan 0.000 0.437 39 C N 3.631 122.540 119.300 -0.652 0.000 2.341 39 C HA 0.822 5.281 4.460 -0.002 0.000 0.338 39 C C -0.500 174.044 174.990 -0.744 0.000 1.257 39 C CA -0.803 57.684 59.018 -0.886 0.000 1.883 39 C CB 0.656 27.294 27.740 -1.836 0.000 2.334 39 C HN 0.672 nan 8.230 nan 0.000 0.524 40 V N 3.564 123.162 119.914 -0.526 0.000 2.638 40 V HA 0.550 4.668 4.120 -0.002 0.000 0.306 40 V C -0.533 175.401 176.094 -0.267 0.000 1.052 40 V CA -0.462 61.572 62.300 -0.444 0.000 0.885 40 V CB 1.890 33.397 31.823 -0.526 0.000 0.999 40 V HN 0.662 nan 8.190 nan 0.000 0.424 41 V N 3.606 123.372 119.914 -0.246 0.000 2.378 41 V HA 0.742 4.860 4.120 -0.002 0.000 0.288 41 V C 0.261 176.119 176.094 -0.395 0.000 1.016 41 V CA -0.406 61.647 62.300 -0.411 0.000 0.840 41 V CB 1.730 33.305 31.823 -0.413 0.000 0.994 41 V HN 1.001 nan 8.190 nan 0.000 0.431 42 A N 4.279 126.833 122.820 -0.443 0.000 2.316 42 A HA 0.751 5.070 4.320 -0.002 0.000 0.324 42 A C 0.337 177.788 177.584 -0.220 0.000 1.375 42 A CA -0.270 51.623 52.037 -0.239 0.000 0.882 42 A CB 0.587 19.506 19.000 -0.134 0.000 1.152 42 A HN 0.916 nan 8.150 nan 0.000 0.512 43 S N 1.566 117.215 115.700 -0.086 0.000 2.758 43 S HA 0.730 5.198 4.470 -0.002 0.000 0.292 43 S C 0.589 175.242 174.600 0.087 0.000 1.131 43 S CA 0.159 58.486 58.200 0.211 0.000 0.997 43 S CB 0.701 64.140 63.200 0.399 0.000 1.111 43 S HN 1.386 nan 8.310 nan 0.000 0.552 44 T N -0.862 113.787 114.554 0.157 0.000 2.855 44 T HA 0.194 4.542 4.350 -0.002 0.000 0.314 44 T C 0.699 175.335 174.700 -0.107 0.000 1.077 44 T CA -0.213 61.833 62.100 -0.090 0.000 1.095 44 T CB -0.405 68.384 68.868 -0.132 0.000 0.987 44 T HN 0.449 nan 8.240 nan 0.000 0.546 45 F N 1.106 121.034 119.950 -0.037 0.000 2.202 45 F HA 0.000 4.526 4.527 -0.003 0.000 0.301 45 F C 2.608 178.359 175.800 -0.082 0.000 1.082 45 F CA 0.656 58.623 58.000 -0.055 0.000 1.313 45 F CB -1.088 37.856 39.000 -0.092 0.000 1.024 45 F HN 0.370 nan 8.300 nan 0.000 0.495 46 V N -0.628 119.278 119.914 -0.012 0.000 2.358 46 V HA -0.290 3.828 4.120 -0.002 0.000 0.246 46 V C 1.811 177.909 176.094 0.006 0.000 1.047 46 V CA 2.020 64.260 62.300 -0.101 0.000 1.035 46 V CB -0.774 30.862 31.823 -0.312 0.000 0.658 46 V HN 0.449 nan 8.190 nan 0.000 0.452 47 H N -1.023 118.111 119.070 0.107 0.000 2.547 47 H HA 0.144 4.698 4.556 -0.003 0.000 0.266 47 H C 2.080 177.521 175.328 0.187 0.000 0.988 47 H CA -0.077 56.053 56.048 0.137 0.000 1.147 47 H CB 0.066 29.919 29.762 0.151 0.000 1.365 47 H HN 0.314 nan 8.280 nan 0.000 0.589 48 L N 0.381 121.786 121.223 0.303 0.000 2.042 48 L HA -0.239 4.100 4.340 -0.002 0.000 0.210 48 L C 2.744 179.858 176.870 0.407 0.000 1.076 48 L CA 1.148 56.196 54.840 0.346 0.000 0.749 48 L CB -0.435 41.845 42.059 0.369 0.000 0.893 48 L HN 0.414 nan 8.230 nan 0.000 0.432 49 A N -0.376 122.708 122.820 0.439 0.000 1.898 49 A HA -0.248 4.070 4.320 -0.002 0.000 0.216 49 A C 2.334 180.048 177.584 0.217 0.000 1.181 49 A CA 1.728 54.005 52.037 0.400 0.000 0.620 49 A CB -0.505 18.760 19.000 0.442 0.000 0.819 49 A HN 0.446 nan 8.150 nan 0.000 0.442 50 M N -0.290 119.433 119.600 0.204 0.000 2.117 50 M HA -0.140 4.338 4.480 -0.002 0.000 0.262 50 M C 1.819 178.200 176.300 0.135 0.000 1.065 50 M CA 2.283 57.668 55.300 0.143 0.000 1.114 50 M CB -0.403 32.275 32.600 0.130 0.000 1.361 50 M HN 0.384 nan 8.290 nan 0.000 0.408 51 T N 0.562 115.225 114.554 0.183 0.000 2.904 51 T HA -0.102 4.247 4.350 -0.002 0.000 0.267 51 T C 1.723 176.498 174.700 0.124 0.000 1.059 51 T CA 1.264 63.467 62.100 0.173 0.000 1.137 51 T CB -0.123 68.879 68.868 0.222 0.000 0.879 51 T HN 0.431 nan 8.240 nan 0.000 0.467 52 K N 0.839 121.313 120.400 0.123 0.000 1.991 52 K HA -0.116 4.203 4.320 -0.002 0.000 0.212 52 K C 2.537 179.164 176.600 0.044 0.000 1.049 52 K CA 1.187 57.516 56.287 0.070 0.000 0.932 52 K CB -0.035 32.481 32.500 0.027 0.000 0.717 52 K HN 0.116 nan 8.250 nan 0.000 0.441 53 E N 0.304 120.532 120.200 0.046 0.000 2.106 53 E HA -0.178 4.170 4.350 -0.002 0.000 0.192 53 E C 1.978 178.597 176.600 0.033 0.000 0.984 53 E CA 1.093 57.511 56.400 0.031 0.000 0.806 53 E CB 0.110 29.831 29.700 0.034 0.000 0.750 53 E HN 0.182 nan 8.360 nan 0.000 0.458 54 R N -0.226 120.301 120.500 0.045 0.000 2.223 54 R HA 0.133 4.471 4.340 -0.002 0.000 0.198 54 R C 0.582 176.901 176.300 0.032 0.000 0.984 54 R CA -0.081 56.038 56.100 0.033 0.000 1.018 54 R CB 0.217 30.532 30.300 0.026 0.000 0.945 54 R HN 0.042 nan 8.270 nan 0.000 0.479 55 L N 1.827 123.078 121.223 0.047 0.000 2.315 55 L HA 0.072 4.411 4.340 -0.002 0.000 0.283 55 L C 0.954 177.854 176.870 0.050 0.000 1.089 55 L CA -0.160 54.704 54.840 0.040 0.000 0.833 55 L CB 1.675 43.766 42.059 0.054 0.000 1.170 55 L HN 0.191 nan 8.230 nan 0.000 0.442 56 S N 0.940 116.670 115.700 0.050 0.000 2.520 56 S HA 0.034 4.502 4.470 -0.002 0.000 0.219 56 S C 0.796 175.450 174.600 0.091 0.000 1.028 56 S CA -0.306 57.925 58.200 0.053 0.000 0.921 56 S CB -0.044 63.170 63.200 0.023 0.000 0.844 56 S HN 0.612 nan 8.310 nan 0.000 0.495 57 H N 4.356 123.428 119.070 0.003 0.000 3.034 57 H HA 0.137 4.691 4.556 -0.003 0.000 0.324 57 H C -1.841 173.558 175.328 0.118 0.000 1.015 57 H CA -0.678 55.403 56.048 0.056 0.000 1.429 57 H CB 1.152 30.934 29.762 0.033 0.000 1.429 57 H HN 0.100 nan 8.280 nan 0.000 0.585 58 P HA -0.055 nan 4.420 nan 0.000 0.223 58 P C 0.610 178.067 177.300 0.261 0.000 1.151 58 P CA 1.300 64.514 63.100 0.189 0.000 0.787 58 P CB 0.290 32.018 31.700 0.046 0.000 0.788 59 K N -1.675 119.024 120.400 0.498 0.000 2.417 59 K HA 0.150 4.469 4.320 -0.002 0.000 0.196 59 K C -0.194 176.340 176.600 -0.110 0.000 1.023 59 K CA 0.013 56.375 56.287 0.125 0.000 1.122 59 K CB 0.013 32.533 32.500 0.034 0.000 0.850 59 K HN 0.141 nan 8.250 nan 0.000 0.521 60 F N 0.876 120.780 119.950 -0.076 0.000 2.482 60 F HA 0.229 4.755 4.527 -0.001 0.000 0.331 60 F C 0.199 175.917 175.800 -0.136 0.000 1.115 60 F CA -1.290 56.614 58.000 -0.160 0.000 0.955 60 F CB 1.420 40.343 39.000 -0.128 0.000 1.136 60 F HN -0.299 nan 8.300 nan 0.000 0.452 61 V N 1.833 121.666 119.914 -0.135 0.000 3.103 61 V HA 0.733 4.851 4.120 -0.002 0.000 0.318 61 V C -0.298 175.720 176.094 -0.126 0.000 1.114 61 V CA -1.172 61.050 62.300 -0.131 0.000 1.020 61 V CB 1.927 33.577 31.823 -0.289 0.000 1.085 61 V HN 0.674 nan 8.190 nan 0.000 0.446 62 I N 0.099 120.653 120.570 -0.026 0.000 2.498 62 I HA 0.992 5.161 4.170 -0.002 0.000 0.301 62 I C -0.004 176.162 176.117 0.082 0.000 0.984 62 I CA -0.609 60.694 61.300 0.005 0.000 1.204 62 I CB 1.544 39.585 38.000 0.068 0.000 1.362 62 I HN 1.026 nan 8.210 nan 0.000 0.471 63 A N 3.864 126.726 122.820 0.071 0.000 2.469 63 A HA 0.925 5.243 4.320 -0.002 0.000 0.299 63 A C -0.404 177.257 177.584 0.128 0.000 1.098 63 A CA -0.553 51.593 52.037 0.183 0.000 0.737 63 A CB 1.354 20.447 19.000 0.155 0.000 1.312 63 A HN 1.167 nan 8.150 nan 0.000 0.414 64 A N -0.179 122.750 122.820 0.182 0.000 2.271 64 A HA 0.569 4.888 4.320 -0.002 0.000 0.288 64 A C 0.412 177.980 177.584 -0.027 0.000 1.094 64 A CA -0.287 51.796 52.037 0.077 0.000 0.828 64 A CB 0.391 19.547 19.000 0.260 0.000 1.091 64 A HN 0.847 nan 8.150 nan 0.000 0.493 65 Q N -0.558 119.104 119.800 -0.231 0.000 2.319 65 Q HA 0.156 4.494 4.340 -0.002 0.000 0.202 65 Q C -0.330 175.606 176.000 -0.106 0.000 0.896 65 Q CA 0.317 56.011 55.803 -0.183 0.000 0.942 65 Q CB 0.228 28.813 28.738 -0.255 0.000 1.083 65 Q HN 0.759 nan 8.270 nan 0.000 0.510 66 N N -1.258 117.425 118.700 -0.028 0.000 4.046 66 N HA 0.477 5.215 4.740 -0.002 0.000 0.217 66 N C -2.210 173.468 175.510 0.281 0.000 1.317 66 N CA 0.069 53.184 53.050 0.107 0.000 0.871 66 N CB 0.724 39.266 38.487 0.091 0.000 1.461 66 N HN -0.013 nan 8.380 nan 0.000 0.489 67 A N 0.265 123.147 122.820 0.103 0.000 2.586 67 A HA 0.721 5.040 4.320 -0.002 0.000 0.290 67 A C -1.529 175.995 177.584 -0.100 0.000 1.086 67 A CA -0.558 51.476 52.037 -0.004 0.000 0.665 67 A CB 0.507 19.451 19.000 -0.094 0.000 1.279 67 A HN 0.880 nan 8.150 nan 0.000 0.423 68 I N -2.142 118.327 120.570 -0.168 0.000 2.693 68 I HA 0.782 4.951 4.170 -0.002 0.000 0.303 68 I C 0.965 176.944 176.117 -0.230 0.000 1.025 68 I CA -0.494 60.670 61.300 -0.226 0.000 1.086 68 I CB 2.022 39.823 38.000 -0.331 0.000 1.268 68 I HN 0.821 nan 8.210 nan 0.000 0.440 69 A N 4.456 127.137 122.820 -0.231 0.000 1.851 69 A HA 0.006 4.325 4.320 -0.002 0.000 0.216 69 A C 1.056 178.550 177.584 -0.149 0.000 1.195 69 A CA 1.352 53.279 52.037 -0.184 0.000 0.622 69 A CB -0.269 18.636 19.000 -0.158 0.000 0.831 69 A HN 0.744 nan 8.150 nan 0.000 0.444 70 K N -0.442 119.857 120.400 -0.168 0.000 2.340 70 K HA 0.580 4.898 4.320 -0.002 0.000 0.244 70 K C -0.613 175.979 176.600 -0.013 0.000 0.973 70 K CA -0.492 55.757 56.287 -0.064 0.000 0.828 70 K CB 1.600 34.099 32.500 -0.002 0.000 1.226 70 K HN 0.176 nan 8.250 nan 0.000 0.437 71 S N -0.343 115.389 115.700 0.054 0.000 2.603 71 S HA 0.722 5.190 4.470 -0.002 0.000 0.268 71 S C 0.473 175.208 174.600 0.225 0.000 1.317 71 S CA 0.389 58.655 58.200 0.111 0.000 1.012 71 S CB 1.079 64.314 63.200 0.058 0.000 0.926 71 S HN 0.851 nan 8.310 nan 0.000 0.539 72 G N 0.110 109.045 108.800 0.224 0.000 2.347 72 G HA2 0.350 4.309 3.960 -0.002 0.000 0.224 72 G HA3 0.350 4.309 3.960 -0.002 0.000 0.224 72 G C -1.023 173.794 174.900 -0.138 0.000 1.318 72 G CA -0.301 44.838 45.100 0.066 0.000 1.016 72 G HN 1.014 nan 8.290 nan 0.000 0.469 73 A N 0.077 122.561 122.820 -0.560 0.000 3.037 73 A HA 0.672 4.991 4.320 -0.002 0.000 0.272 73 A C -0.684 176.368 177.584 -0.887 0.000 1.723 73 A CA 0.025 51.711 52.037 -0.586 0.000 1.413 73 A CB -1.290 17.444 19.000 -0.443 0.000 1.112 73 A HN 0.926 nan 8.150 nan 0.000 0.606 74 F N 0.472 120.397 119.950 -0.042 0.000 2.622 74 F HA 0.198 4.724 4.527 -0.003 0.000 0.338 74 F C 0.650 176.417 175.800 -0.056 0.000 1.334 74 F CA -0.586 57.387 58.000 -0.046 0.000 1.179 74 F CB 0.556 39.525 39.000 -0.052 0.000 1.471 74 F HN 0.152 nan 8.300 nan 0.000 0.576 75 T N 1.053 115.625 114.554 0.031 0.000 2.905 75 T HA 0.324 4.673 4.350 -0.002 0.000 0.299 75 T C 1.241 175.949 174.700 0.014 0.000 1.024 75 T CA 1.620 63.722 62.100 0.004 0.000 1.151 75 T CB 0.569 69.426 68.868 -0.019 0.000 0.987 75 T HN 1.000 nan 8.240 nan 0.000 0.535 76 G N 2.781 111.572 108.800 -0.015 0.000 2.225 76 G HA2 -0.196 3.763 3.960 -0.002 0.000 0.254 76 G HA3 -0.196 3.763 3.960 -0.002 0.000 0.254 76 G C 0.045 174.911 174.900 -0.056 0.000 0.988 76 G CA -0.192 44.890 45.100 -0.030 0.000 0.625 76 G HN 0.647 nan 8.290 nan 0.000 0.527 77 E N -0.212 119.958 120.200 -0.050 0.000 2.250 77 E HA 0.657 5.006 4.350 -0.002 0.000 0.265 77 E C -0.257 176.210 176.600 -0.222 0.000 1.033 77 E CA -0.574 55.760 56.400 -0.111 0.000 0.888 77 E CB 2.335 31.998 29.700 -0.061 0.000 1.151 77 E HN 0.248 nan 8.360 nan 0.000 0.412 78 V N 1.278 120.965 119.914 -0.378 0.000 2.588 78 V HA 0.265 4.384 4.120 -0.002 0.000 0.304 78 V C 0.117 176.019 176.094 -0.321 0.000 1.042 78 V CA -0.737 61.270 62.300 -0.489 0.000 0.877 78 V CB 1.792 32.956 31.823 -1.098 0.000 0.996 78 V HN 0.778 nan 8.190 nan 0.000 0.425 79 S N 4.264 119.837 115.700 -0.212 0.000 2.687 79 S HA 0.592 5.060 4.470 -0.002 0.000 0.283 79 S C 0.966 175.497 174.600 -0.114 0.000 1.170 79 S CA -0.758 57.350 58.200 -0.152 0.000 1.008 79 S CB 1.292 64.434 63.200 -0.097 0.000 1.026 79 S HN 0.508 nan 8.310 nan 0.000 0.541 80 L N 0.666 121.806 121.223 -0.138 0.000 2.042 80 L HA -0.015 4.324 4.340 -0.002 0.000 0.210 80 L C -0.692 176.225 176.870 0.079 0.000 1.076 80 L CA 1.233 55.983 54.840 -0.149 0.000 0.749 80 L CB -1.621 40.285 42.059 -0.255 0.000 0.893 80 L HN 0.535 nan 8.230 nan 0.000 0.432 81 P HA -0.141 nan 4.420 nan 0.000 0.217 81 P C 1.877 179.241 177.300 0.108 0.000 1.151 81 P CA 1.444 64.603 63.100 0.098 0.000 0.828 81 P CB 0.056 31.789 31.700 0.056 0.000 0.788 82 I N -1.083 119.523 120.570 0.061 0.000 2.179 82 I HA -0.213 3.956 4.170 -0.002 0.000 0.242 82 I C 2.264 178.457 176.117 0.126 0.000 1.088 82 I CA 1.381 62.710 61.300 0.048 0.000 1.357 82 I CB -0.638 37.335 38.000 -0.045 0.000 1.051 82 I HN -0.128 nan 8.210 nan 0.000 0.409 83 L N 0.352 121.677 121.223 0.171 0.000 2.201 83 L HA -0.171 4.167 4.340 -0.002 0.000 0.212 83 L C 2.540 179.632 176.870 0.369 0.000 1.105 83 L CA 1.099 56.126 54.840 0.311 0.000 0.775 83 L CB -0.546 41.746 42.059 0.388 0.000 0.913 83 L HN 0.180 nan 8.230 nan 0.000 0.440 84 K N 0.240 120.855 120.400 0.358 0.000 2.025 84 K HA -0.236 4.083 4.320 -0.002 0.000 0.207 84 K C 1.965 178.649 176.600 0.138 0.000 1.049 84 K CA 1.705 58.115 56.287 0.206 0.000 0.933 84 K CB -0.125 32.506 32.500 0.218 0.000 0.714 84 K HN 0.296 nan 8.250 nan 0.000 0.438 85 D N -0.282 120.215 120.400 0.161 0.000 2.144 85 D HA -0.186 4.452 4.640 -0.002 0.000 0.200 85 D C 1.576 177.987 176.300 0.184 0.000 0.978 85 D CA 0.799 54.882 54.000 0.138 0.000 0.833 85 D CB 0.024 40.904 40.800 0.133 0.000 0.961 85 D HN 0.186 nan 8.370 nan 0.000 0.470 86 F N 0.641 120.628 119.950 0.063 0.000 2.699 86 F HA 0.174 4.699 4.527 -0.003 0.000 0.298 86 F C 1.580 177.419 175.800 0.064 0.000 1.154 86 F CA 1.228 59.268 58.000 0.066 0.000 1.457 86 F CB 0.065 39.116 39.000 0.085 0.000 1.106 86 F HN 0.169 nan 8.300 nan 0.000 0.585 87 G N 0.816 109.672 108.800 0.094 0.000 2.142 87 G HA2 -0.202 3.757 3.960 -0.002 0.000 0.225 87 G HA3 -0.202 3.757 3.960 -0.002 0.000 0.225 87 G C -0.290 174.648 174.900 0.064 0.000 1.015 87 G CA 0.144 45.247 45.100 0.005 0.000 0.716 87 G HN 0.254 nan 8.290 nan 0.000 0.508 88 V N 0.703 120.717 119.914 0.166 0.000 2.472 88 V HA 0.535 4.653 4.120 -0.002 0.000 0.290 88 V C 0.973 177.083 176.094 0.027 0.000 1.037 88 V CA -0.114 62.306 62.300 0.200 0.000 0.908 88 V CB 1.790 33.824 31.823 0.352 0.000 0.985 88 V HN 0.379 nan 8.190 nan 0.000 0.454 89 N N 2.087 120.806 118.700 0.031 0.000 2.143 89 N HA 0.127 4.866 4.740 -0.002 0.000 0.222 89 N C -0.818 174.648 175.510 -0.073 0.000 1.264 89 N CA -0.127 52.755 53.050 -0.280 0.000 0.897 89 N CB 0.637 39.002 38.487 -0.203 0.000 1.092 89 N HN 0.626 nan 8.380 nan 0.000 0.516 90 W N 1.066 122.432 121.300 0.109 0.000 2.719 90 W HA 0.661 5.320 4.660 -0.002 0.000 0.352 90 W C -0.312 176.359 176.519 0.254 0.000 1.085 90 W CA -0.446 57.000 57.345 0.169 0.000 1.187 90 W CB 1.361 30.867 29.460 0.077 0.000 1.417 90 W HN -0.231 nan 8.180 nan 0.000 0.557 91 I N 1.449 122.262 120.570 0.404 0.000 2.753 91 I HA 0.388 4.557 4.170 -0.002 0.000 0.291 91 I C -1.667 174.554 176.117 0.174 0.000 1.425 91 I CA -0.884 60.567 61.300 0.252 0.000 1.039 91 I CB 1.454 39.542 38.000 0.147 0.000 1.349 91 I HN 0.068 nan 8.210 nan 0.000 0.430 92 V N 7.438 127.426 119.914 0.123 0.000 2.439 92 V HA 0.523 4.642 4.120 -0.002 0.000 0.282 92 V C -0.174 175.959 176.094 0.064 0.000 1.039 92 V CA -0.308 62.053 62.300 0.101 0.000 0.913 92 V CB 1.406 33.287 31.823 0.097 0.000 0.983 92 V HN 0.462 nan 8.190 nan 0.000 0.460 93 L N 3.077 124.332 121.223 0.053 0.000 2.388 93 L HA 0.750 5.088 4.340 -0.002 0.000 0.264 93 L C 0.913 177.803 176.870 0.034 0.000 0.998 93 L CA -0.464 54.391 54.840 0.026 0.000 0.817 93 L CB 2.023 44.069 42.059 -0.022 0.000 1.338 93 L HN 0.836 nan 8.230 nan 0.000 0.414 94 G N 0.358 109.181 108.800 0.037 0.000 2.221 94 G HA2 -0.265 3.694 3.960 -0.002 0.000 0.265 94 G HA3 -0.265 3.694 3.960 -0.002 0.000 0.265 94 G C 0.266 175.180 174.900 0.023 0.000 1.041 94 G CA 0.060 45.173 45.100 0.021 0.000 0.807 94 G HN 0.791 nan 8.290 nan 0.000 0.502 95 H N 0.969 120.031 119.070 -0.014 0.000 2.972 95 H HA 0.195 4.750 4.556 -0.002 0.000 0.343 95 H C 2.125 177.423 175.328 -0.051 0.000 1.054 95 H CA 1.147 57.179 56.048 -0.026 0.000 1.412 95 H CB 0.890 30.648 29.762 -0.007 0.000 1.385 95 H HN 0.429 nan 8.280 nan 0.000 0.600 96 S N 3.066 118.489 115.700 -0.461 0.000 2.402 96 S HA -0.210 4.259 4.470 -0.002 0.000 0.233 96 S C 1.516 176.058 174.600 -0.097 0.000 1.030 96 S CA 1.649 59.705 58.200 -0.241 0.000 1.003 96 S CB -0.164 62.842 63.200 -0.323 0.000 0.813 96 S HN 0.773 nan 8.310 nan 0.000 0.477 97 E N 0.997 121.307 120.200 0.183 0.000 2.150 97 E HA -0.020 4.329 4.350 -0.002 0.000 0.193 97 E C 2.464 179.045 176.600 -0.032 0.000 0.985 97 E CA 0.811 57.173 56.400 -0.063 0.000 0.814 97 E CB -0.095 29.701 29.700 0.160 0.000 0.752 97 E HN 0.553 nan 8.360 nan 0.000 0.466 98 R N 0.343 120.948 120.500 0.175 0.000 2.119 98 R HA 0.051 4.390 4.340 -0.002 0.000 0.222 98 R C 2.196 178.553 176.300 0.094 0.000 1.088 98 R CA 0.577 56.833 56.100 0.260 0.000 0.984 98 R CB -0.021 30.427 30.300 0.247 0.000 0.884 98 R HN 0.065 nan 8.270 nan 0.000 0.447 99 R N 0.323 120.819 120.500 -0.008 0.000 2.115 99 R HA 0.009 4.348 4.340 -0.002 0.000 0.226 99 R C 2.199 178.430 176.300 -0.115 0.000 1.100 99 R CA 1.262 57.333 56.100 -0.049 0.000 0.980 99 R CB -0.136 30.124 30.300 -0.068 0.000 0.875 99 R HN 0.145 nan 8.270 nan 0.000 0.445 100 A N -0.061 122.610 122.820 -0.248 0.000 1.898 100 A HA -0.082 4.237 4.320 -0.002 0.000 0.214 100 A C 1.152 178.558 177.584 -0.296 0.000 1.183 100 A CA 0.977 52.806 52.037 -0.346 0.000 0.622 100 A CB -0.114 18.531 19.000 -0.591 0.000 0.824 100 A HN 0.286 nan 8.150 nan 0.000 0.444 101 Y N -3.436 116.668 120.300 -0.327 0.000 2.444 101 Y HA 0.255 4.804 4.550 -0.002 0.000 0.252 101 Y C 0.633 176.101 175.900 -0.720 0.000 1.091 101 Y CA -0.516 57.214 58.100 -0.617 0.000 1.276 101 Y CB 0.022 37.831 38.460 -1.086 0.000 1.170 101 Y HN 0.368 nan 8.280 nan 0.000 0.517 102 Y N -0.881 119.508 120.300 0.147 0.000 2.660 102 Y HA 0.549 5.098 4.550 -0.002 0.000 0.254 102 Y C 1.592 177.524 175.900 0.053 0.000 1.176 102 Y CA -0.596 57.562 58.100 0.097 0.000 1.195 102 Y CB 0.715 39.232 38.460 0.096 0.000 1.190 102 Y HN 0.114 nan 8.280 nan 0.000 0.535 103 G N 0.366 109.229 108.800 0.104 0.000 2.141 103 G HA2 -0.272 3.687 3.960 -0.002 0.000 0.242 103 G HA3 -0.272 3.687 3.960 -0.002 0.000 0.242 103 G C -0.069 174.862 174.900 0.051 0.000 0.982 103 G CA -0.249 44.893 45.100 0.070 0.000 0.662 103 G HN 0.421 nan 8.290 nan 0.000 0.527 104 E N 2.256 122.489 120.200 0.055 0.000 2.003 104 E HA 0.356 4.705 4.350 -0.002 0.000 0.279 104 E C 1.096 177.699 176.600 0.005 0.000 1.132 104 E CA 0.456 56.876 56.400 0.033 0.000 0.888 104 E CB 0.367 30.096 29.700 0.048 0.000 1.056 104 E HN 0.531 nan 8.360 nan 0.000 0.399 105 T N 0.277 114.831 114.554 -0.000 0.000 2.824 105 T HA 0.133 4.482 4.350 -0.002 0.000 0.277 105 T C 1.175 175.864 174.700 -0.019 0.000 0.975 105 T CA -0.847 61.247 62.100 -0.010 0.000 0.966 105 T CB 0.907 69.771 68.868 -0.007 0.000 1.054 105 T HN 0.160 nan 8.240 nan 0.000 0.533 106 N N 1.201 119.887 118.700 -0.024 0.000 2.205 106 N HA -0.128 4.611 4.740 -0.002 0.000 0.186 106 N C 1.808 177.299 175.510 -0.032 0.000 1.015 106 N CA 1.275 54.306 53.050 -0.032 0.000 0.862 106 N CB -0.235 38.231 38.487 -0.035 0.000 0.986 106 N HN 0.725 nan 8.380 nan 0.000 0.429 107 E N 0.677 120.863 120.200 -0.024 0.000 2.107 107 E HA -0.046 4.302 4.350 -0.002 0.000 0.191 107 E C 2.187 178.770 176.600 -0.029 0.000 0.982 107 E CA 0.419 56.805 56.400 -0.023 0.000 0.809 107 E CB -0.552 29.139 29.700 -0.015 0.000 0.756 107 E HN 0.400 nan 8.360 nan 0.000 0.459 108 I N 1.259 121.813 120.570 -0.026 0.000 2.252 108 I HA -0.213 3.955 4.170 -0.002 0.000 0.245 108 I C 2.445 178.537 176.117 -0.041 0.000 1.102 108 I CA 0.657 61.938 61.300 -0.031 0.000 1.385 108 I CB -0.136 37.852 38.000 -0.019 0.000 1.064 108 I HN -0.093 nan 8.210 nan 0.000 0.414 109 V N 0.977 120.869 119.914 -0.037 0.000 2.261 109 V HA -0.325 3.794 4.120 -0.002 0.000 0.246 109 V C 2.733 178.791 176.094 -0.060 0.000 1.047 109 V CA 2.084 64.358 62.300 -0.044 0.000 1.015 109 V CB -1.172 30.627 31.823 -0.039 0.000 0.642 109 V HN 0.503 nan 8.190 nan 0.000 0.446 110 A N -0.037 122.748 122.820 -0.058 0.000 1.948 110 A HA -0.293 4.025 4.320 -0.002 0.000 0.220 110 A C 1.969 179.512 177.584 -0.068 0.000 1.177 110 A CA 2.182 54.179 52.037 -0.066 0.000 0.636 110 A CB -0.699 18.270 19.000 -0.051 0.000 0.815 110 A HN 0.587 nan 8.150 nan 0.000 0.449 111 D N -0.449 119.915 120.400 -0.060 0.000 2.178 111 D HA -0.106 4.532 4.640 -0.002 0.000 0.201 111 D C 1.907 178.156 176.300 -0.085 0.000 0.980 111 D CA 1.264 55.225 54.000 -0.065 0.000 0.842 111 D CB -0.195 40.570 40.800 -0.057 0.000 0.948 111 D HN 0.525 nan 8.370 nan 0.000 0.472 112 K N 0.330 120.675 120.400 -0.092 0.000 2.031 112 K HA -0.032 4.286 4.320 -0.002 0.000 0.205 112 K C 2.228 178.751 176.600 -0.128 0.000 1.049 112 K CA 0.384 56.603 56.287 -0.114 0.000 0.939 112 K CB 0.018 32.458 32.500 -0.099 0.000 0.717 112 K HN -0.057 nan 8.250 nan 0.000 0.438 113 V N 1.577 121.422 119.914 -0.115 0.000 2.287 113 V HA -0.294 3.825 4.120 -0.002 0.000 0.248 113 V C 2.363 178.377 176.094 -0.132 0.000 1.053 113 V CA 2.163 64.385 62.300 -0.130 0.000 1.027 113 V CB -0.721 31.020 31.823 -0.137 0.000 0.646 113 V HN 0.370 nan 8.190 nan 0.000 0.447 114 A N -0.089 122.662 122.820 -0.114 0.000 1.877 114 A HA -0.130 4.189 4.320 -0.002 0.000 0.216 114 A C 2.432 179.965 177.584 -0.085 0.000 1.186 114 A CA 2.226 54.205 52.037 -0.097 0.000 0.620 114 A CB -0.859 18.098 19.000 -0.073 0.000 0.822 114 A HN 0.585 nan 8.150 nan 0.000 0.443 115 A N -0.179 122.586 122.820 -0.093 0.000 1.902 115 A HA 0.158 4.477 4.320 -0.002 0.000 0.217 115 A C 2.528 180.058 177.584 -0.090 0.000 1.181 115 A CA 2.188 54.173 52.037 -0.087 0.000 0.623 115 A CB -1.086 17.846 19.000 -0.112 0.000 0.818 115 A HN 1.065 nan 8.150 nan 0.000 0.443 116 A N -0.491 122.239 122.820 -0.150 0.000 1.865 116 A HA -0.052 4.266 4.320 -0.002 0.000 0.217 116 A C 2.245 179.840 177.584 0.019 0.000 1.191 116 A CA 1.918 53.843 52.037 -0.186 0.000 0.623 116 A CB -1.179 17.645 19.000 -0.293 0.000 0.826 116 A HN 0.425 nan 8.150 nan 0.000 0.444 117 V N -0.005 119.885 119.914 -0.039 0.000 2.252 117 V HA -0.339 3.779 4.120 -0.002 0.000 0.249 117 V C 3.077 179.171 176.094 0.000 0.000 1.056 117 V CA 2.251 64.530 62.300 -0.035 0.000 1.022 117 V CB -1.314 30.447 31.823 -0.105 0.000 0.641 117 V HN 0.656 nan 8.190 nan 0.000 0.445 118 A N -1.290 121.525 122.820 -0.008 0.000 1.986 118 A HA -0.244 4.075 4.320 -0.002 0.000 0.220 118 A C 2.379 179.989 177.584 0.044 0.000 1.171 118 A CA 2.303 54.344 52.037 0.007 0.000 0.640 118 A CB -0.546 18.452 19.000 -0.004 0.000 0.811 118 A HN 0.492 nan 8.150 nan 0.000 0.451 119 S N -2.429 113.331 115.700 0.100 0.000 2.605 119 S HA 0.377 4.845 4.470 -0.002 0.000 0.217 119 S C 1.218 175.920 174.600 0.171 0.000 0.958 119 S CA 1.125 59.428 58.200 0.171 0.000 0.919 119 S CB -0.292 63.061 63.200 0.255 0.000 0.780 119 S HN 1.714 nan 8.310 nan 0.000 0.507 120 G N 0.328 109.191 108.800 0.104 0.000 2.176 120 G HA2 -0.205 3.754 3.960 -0.002 0.000 0.232 120 G HA3 -0.205 3.754 3.960 -0.002 0.000 0.232 120 G C -0.012 174.819 174.900 -0.115 0.000 0.986 120 G CA -0.225 44.859 45.100 -0.026 0.000 0.643 120 G HN 0.419 nan 8.290 nan 0.000 0.522 121 F N 1.113 120.992 119.950 -0.120 0.000 2.406 121 F HA 0.718 5.243 4.527 -0.003 0.000 0.327 121 F C 1.154 176.773 175.800 -0.301 0.000 1.153 121 F CA -0.472 57.422 58.000 -0.177 0.000 1.218 121 F CB 0.595 39.522 39.000 -0.122 0.000 1.215 121 F HN -0.101 nan 8.300 nan 0.000 0.570 122 M N 2.305 121.674 119.600 -0.384 0.000 2.209 122 M HA 0.356 4.835 4.480 -0.002 0.000 0.355 122 M C -0.903 175.156 176.300 -0.403 0.000 1.171 122 M CA -0.528 54.358 55.300 -0.691 0.000 1.069 122 M CB 1.227 32.740 32.600 -1.811 0.000 1.622 122 M HN 0.155 nan 8.290 nan 0.000 0.459 123 V N 5.289 125.060 119.914 -0.238 0.000 2.495 123 V HA 0.508 4.627 4.120 -0.002 0.000 0.298 123 V C -0.085 176.005 176.094 -0.007 0.000 1.031 123 V CA -0.651 61.606 62.300 -0.071 0.000 0.871 123 V CB 2.195 33.966 31.823 -0.087 0.000 0.988 123 V HN 0.683 nan 8.190 nan 0.000 0.432 124 I N 4.354 124.981 120.570 0.096 0.000 2.306 124 I HA 0.588 4.757 4.170 -0.002 0.000 0.288 124 I C 0.445 176.603 176.117 0.068 0.000 1.036 124 I CA -0.281 61.093 61.300 0.123 0.000 1.221 124 I CB 1.337 39.460 38.000 0.205 0.000 1.385 124 I HN 0.676 nan 8.210 nan 0.000 0.472 125 A N 6.398 129.237 122.820 0.032 0.000 2.249 125 A HA 0.557 4.875 4.320 -0.002 0.000 0.314 125 A C -0.288 177.299 177.584 0.005 0.000 1.290 125 A CA -0.420 51.618 52.037 0.001 0.000 0.893 125 A CB 0.313 19.287 19.000 -0.043 0.000 1.165 125 A HN 0.785 nan 8.150 nan 0.000 0.530 126 C N 3.509 122.803 119.300 -0.011 0.000 2.388 126 C HA 0.740 5.199 4.460 -0.002 0.000 0.362 126 C C 0.517 175.469 174.990 -0.065 0.000 1.266 126 C CA -0.508 58.478 59.018 -0.053 0.000 2.028 126 C CB -0.965 26.698 27.740 -0.128 0.000 2.440 126 C HN 0.780 nan 8.230 nan 0.000 0.547 127 I N 0.191 120.728 120.570 -0.055 0.000 3.191 127 I HA 1.022 5.190 4.170 -0.002 0.000 0.313 127 I C -0.245 175.853 176.117 -0.032 0.000 1.193 127 I CA -0.505 60.777 61.300 -0.030 0.000 0.968 127 I CB 2.297 40.307 38.000 0.016 0.000 1.262 127 I HN 0.880 nan 8.210 nan 0.000 0.456 128 G N 2.231 111.039 108.800 0.013 0.000 2.368 128 G HA2 0.318 4.277 3.960 -0.002 0.000 0.303 128 G HA3 0.318 4.277 3.960 -0.002 0.000 0.303 128 G C -1.930 173.013 174.900 0.071 0.000 1.590 128 G CA -0.595 44.520 45.100 0.026 0.000 0.938 128 G HN 1.029 nan 8.290 nan 0.000 0.675 129 E N 0.097 120.424 120.200 0.212 0.000 2.222 129 E HA 0.699 5.048 4.350 -0.002 0.000 0.272 129 E C 0.450 177.191 176.600 0.235 0.000 0.982 129 E CA -0.154 56.356 56.400 0.183 0.000 0.842 129 E CB 1.433 31.231 29.700 0.164 0.000 1.144 129 E HN 0.857 nan 8.360 nan 0.000 0.397 130 T N -0.157 114.481 114.554 0.141 0.000 2.816 130 T HA 0.143 4.492 4.350 -0.002 0.000 0.282 130 T C 1.325 176.140 174.700 0.192 0.000 0.993 130 T CA -0.750 61.434 62.100 0.140 0.000 0.994 130 T CB 0.722 69.626 68.868 0.060 0.000 1.025 130 T HN 0.373 nan 8.240 nan 0.000 0.529 131 L N 1.213 122.558 121.223 0.202 0.000 1.997 131 L HA -0.149 4.190 4.340 -0.002 0.000 0.216 131 L C 2.668 179.588 176.870 0.084 0.000 1.074 131 L CA 2.037 56.992 54.840 0.191 0.000 0.763 131 L CB -1.462 40.689 42.059 0.153 0.000 0.890 131 L HN 0.789 nan 8.230 nan 0.000 0.434 132 Q N -0.288 119.549 119.800 0.062 0.000 2.030 132 Q HA -0.215 4.123 4.340 -0.002 0.000 0.204 132 Q C 2.167 178.176 176.000 0.015 0.000 0.986 132 Q CA 2.142 57.963 55.803 0.031 0.000 0.843 132 Q CB -0.500 28.253 28.738 0.026 0.000 0.904 132 Q HN 0.587 nan 8.270 nan 0.000 0.420 133 E N 0.252 120.465 120.200 0.021 0.000 2.085 133 E HA -0.229 4.119 4.350 -0.002 0.000 0.194 133 E C 2.069 178.654 176.600 -0.025 0.000 0.994 133 E CA 1.086 57.489 56.400 0.006 0.000 0.801 133 E CB -0.144 29.570 29.700 0.023 0.000 0.743 133 E HN 0.273 nan 8.360 nan 0.000 0.453 134 R N 1.072 121.546 120.500 -0.044 0.000 2.070 134 R HA -0.182 4.157 4.340 -0.002 0.000 0.233 134 R C 2.014 178.241 176.300 -0.122 0.000 1.137 134 R CA 1.561 57.570 56.100 -0.152 0.000 0.945 134 R CB -0.035 30.040 30.300 -0.375 0.000 0.845 134 R HN 0.075 nan 8.270 nan 0.000 0.430 135 E N 0.655 120.813 120.200 -0.070 0.000 2.118 135 E HA -0.144 4.205 4.350 -0.002 0.000 0.195 135 E C 1.635 178.211 176.600 -0.040 0.000 0.992 135 E CA 1.716 58.087 56.400 -0.048 0.000 0.804 135 E CB -0.117 29.575 29.700 -0.013 0.000 0.741 135 E HN 0.498 nan 8.360 nan 0.000 0.458 136 S N -0.756 114.925 115.700 -0.032 0.000 2.660 136 S HA 0.313 4.782 4.470 -0.002 0.000 0.227 136 S C 1.270 175.851 174.600 -0.031 0.000 0.948 136 S CA 0.326 58.511 58.200 -0.025 0.000 0.948 136 S CB 0.218 63.410 63.200 -0.014 0.000 0.779 136 S HN 0.287 nan 8.310 nan 0.000 0.487 137 G N 2.064 110.836 108.800 -0.048 0.000 2.221 137 G HA2 -0.297 3.661 3.960 -0.002 0.000 0.265 137 G HA3 -0.297 3.661 3.960 -0.002 0.000 0.265 137 G C 0.552 175.428 174.900 -0.041 0.000 1.041 137 G CA 0.304 45.374 45.100 -0.050 0.000 0.807 137 G HN 0.612 nan 8.290 nan 0.000 0.502 138 R N -0.644 119.833 120.500 -0.039 0.000 2.393 138 R HA 0.201 4.539 4.340 -0.002 0.000 0.244 138 R C 2.247 178.533 176.300 -0.023 0.000 0.920 138 R CA 0.492 56.577 56.100 -0.025 0.000 1.076 138 R CB -0.017 30.274 30.300 -0.015 0.000 1.119 138 R HN 0.302 nan 8.270 nan 0.000 0.524 139 T N 1.719 116.248 114.554 -0.041 0.000 2.597 139 T HA -0.290 4.059 4.350 -0.002 0.000 0.267 139 T C 2.078 176.772 174.700 -0.009 0.000 1.053 139 T CA 2.132 64.215 62.100 -0.029 0.000 1.165 139 T CB -0.200 68.625 68.868 -0.072 0.000 0.863 139 T HN 0.443 nan 8.240 nan 0.000 0.427 140 A N 0.699 123.507 122.820 -0.020 0.000 1.865 140 A HA -0.102 4.217 4.320 -0.002 0.000 0.217 140 A C 2.625 180.202 177.584 -0.012 0.000 1.191 140 A CA 1.892 53.921 52.037 -0.012 0.000 0.623 140 A CB -1.160 17.837 19.000 -0.006 0.000 0.826 140 A HN 0.367 nan 8.150 nan 0.000 0.444 141 V N -0.432 119.476 119.914 -0.010 0.000 2.287 141 V HA -0.249 3.870 4.120 -0.002 0.000 0.248 141 V C 2.585 178.666 176.094 -0.022 0.000 1.053 141 V CA 2.060 64.354 62.300 -0.011 0.000 1.027 141 V CB -0.815 31.005 31.823 -0.006 0.000 0.646 141 V HN 0.387 nan 8.190 nan 0.000 0.447 142 V N 0.486 120.392 119.914 -0.013 0.000 2.244 142 V HA -0.213 3.905 4.120 -0.002 0.000 0.244 142 V C 2.605 178.684 176.094 -0.025 0.000 1.042 142 V CA 2.183 64.476 62.300 -0.011 0.000 1.006 142 V CB -0.667 31.164 31.823 0.013 0.000 0.641 142 V HN 0.538 nan 8.190 nan 0.000 0.446 143 V N -0.449 119.461 119.914 -0.006 0.000 2.287 143 V HA -0.268 3.850 4.120 -0.002 0.000 0.248 143 V C 2.189 178.208 176.094 -0.125 0.000 1.053 143 V CA 2.356 64.644 62.300 -0.019 0.000 1.027 143 V CB -0.905 30.939 31.823 0.036 0.000 0.646 143 V HN 0.486 nan 8.190 nan 0.000 0.447 144 L N 0.323 121.453 121.223 -0.155 0.000 2.141 144 L HA -0.088 4.251 4.340 -0.002 0.000 0.209 144 L C 2.795 179.448 176.870 -0.362 0.000 1.094 144 L CA 1.915 56.558 54.840 -0.328 0.000 0.763 144 L CB -1.216 40.729 42.059 -0.190 0.000 0.908 144 L HN 0.370 nan 8.230 nan 0.000 0.437 145 T N -0.981 113.463 114.554 -0.183 0.000 2.821 145 T HA -0.174 4.175 4.350 -0.002 0.000 0.267 145 T C 1.934 176.540 174.700 -0.157 0.000 1.046 145 T CA 1.075 63.090 62.100 -0.142 0.000 1.139 145 T CB -0.087 68.739 68.868 -0.071 0.000 0.871 145 T HN 0.357 nan 8.240 nan 0.000 0.454 146 Q N 0.004 119.720 119.800 -0.140 0.000 2.050 146 Q HA -0.055 4.283 4.340 -0.002 0.000 0.202 146 Q C 2.310 178.213 176.000 -0.162 0.000 0.980 146 Q CA 1.135 56.868 55.803 -0.117 0.000 0.840 146 Q CB -0.267 28.427 28.738 -0.073 0.000 0.898 146 Q HN 0.360 nan 8.270 nan 0.000 0.424 147 I N 0.493 120.905 120.570 -0.262 0.000 2.439 147 I HA -0.134 4.035 4.170 -0.002 0.000 0.251 147 I C 1.901 177.742 176.117 -0.460 0.000 1.139 147 I CA 1.072 62.175 61.300 -0.329 0.000 1.438 147 I CB -0.457 37.328 38.000 -0.359 0.000 1.085 147 I HN 0.085 nan 8.210 nan 0.000 0.427 148 A N 0.439 122.910 122.820 -0.580 0.000 1.898 148 A HA -0.001 4.317 4.320 -0.002 0.000 0.216 148 A C 2.504 180.031 177.584 -0.095 0.000 1.181 148 A CA 1.494 53.300 52.037 -0.386 0.000 0.620 148 A CB -1.213 17.635 19.000 -0.253 0.000 0.819 148 A HN 0.478 nan 8.150 nan 0.000 0.442 149 A N -0.105 122.656 122.820 -0.099 0.000 1.978 149 A HA -0.099 4.220 4.320 -0.002 0.000 0.220 149 A C 2.085 179.650 177.584 -0.032 0.000 1.170 149 A CA 1.582 53.594 52.037 -0.043 0.000 0.636 149 A CB -0.577 18.393 19.000 -0.049 0.000 0.810 149 A HN 0.511 nan 8.150 nan 0.000 0.448 150 I N -0.498 120.040 120.570 -0.053 0.000 2.233 150 I HA -0.220 3.948 4.170 -0.002 0.000 0.243 150 I C 2.981 179.093 176.117 -0.008 0.000 1.093 150 I CA 0.942 62.206 61.300 -0.061 0.000 1.380 150 I CB -0.364 37.577 38.000 -0.099 0.000 1.067 150 I HN 0.330 nan 8.210 nan 0.000 0.413 151 A N 1.884 124.775 122.820 0.119 0.000 1.917 151 A HA -0.275 4.043 4.320 -0.002 0.000 0.219 151 A C 2.267 179.999 177.584 0.247 0.000 1.182 151 A CA 2.266 54.514 52.037 0.352 0.000 0.633 151 A CB -0.764 18.634 19.000 0.665 0.000 0.819 151 A HN 0.565 nan 8.150 nan 0.000 0.448 152 K N -0.599 119.900 120.400 0.165 0.000 2.360 152 K HA -0.109 4.209 4.320 -0.002 0.000 0.201 152 K C 1.536 178.186 176.600 0.082 0.000 1.046 152 K CA 1.760 58.124 56.287 0.128 0.000 0.940 152 K CB -0.143 32.413 32.500 0.093 0.000 0.748 152 K HN 0.399 nan 8.250 nan 0.000 0.465 153 K N 0.467 120.896 120.400 0.048 0.000 2.353 153 K HA 0.256 4.575 4.320 -0.002 0.000 0.195 153 K C 0.032 176.628 176.600 -0.006 0.000 1.031 153 K CA -0.184 56.108 56.287 0.008 0.000 1.079 153 K CB 0.363 32.849 32.500 -0.023 0.000 0.857 153 K HN 0.065 nan 8.250 nan 0.000 0.535 154 L N 1.137 122.367 121.223 0.011 0.000 2.334 154 L HA 0.395 4.734 4.340 -0.002 0.000 0.272 154 L C -0.333 176.601 176.870 0.106 0.000 1.020 154 L CA -1.032 53.799 54.840 -0.014 0.000 0.812 154 L CB 1.647 43.589 42.059 -0.196 0.000 1.264 154 L HN -0.145 nan 8.230 nan 0.000 0.439 155 K N 0.361 120.819 120.400 0.097 0.000 2.132 155 K HA 0.275 4.593 4.320 -0.002 0.000 0.241 155 K C 0.529 177.288 176.600 0.265 0.000 1.000 155 K CA -0.765 55.609 56.287 0.145 0.000 0.911 155 K CB 1.454 34.007 32.500 0.089 0.000 1.093 155 K HN 0.341 nan 8.250 nan 0.000 0.460 156 K N 1.026 121.569 120.400 0.239 0.000 2.044 156 K HA -0.248 4.071 4.320 -0.002 0.000 0.210 156 K C 1.915 178.680 176.600 0.275 0.000 1.049 156 K CA 1.920 58.364 56.287 0.261 0.000 0.927 156 K CB -0.287 32.273 32.500 0.100 0.000 0.713 156 K HN 0.687 nan 8.250 nan 0.000 0.443 157 A N 1.673 124.588 122.820 0.158 0.000 1.917 157 A HA -0.237 4.082 4.320 -0.002 0.000 0.219 157 A C 1.624 179.279 177.584 0.117 0.000 1.182 157 A CA 2.192 54.297 52.037 0.113 0.000 0.633 157 A CB -0.708 18.332 19.000 0.066 0.000 0.819 157 A HN 0.454 nan 8.150 nan 0.000 0.448 158 D N -0.971 119.487 120.400 0.096 0.000 2.158 158 D HA -0.211 4.428 4.640 -0.002 0.000 0.197 158 D C 1.478 177.748 176.300 -0.050 0.000 0.995 158 D CA 1.174 55.164 54.000 -0.016 0.000 0.846 158 D CB -0.544 40.195 40.800 -0.102 0.000 0.941 158 D HN 0.761 nan 8.370 nan 0.000 0.456 159 W N 1.694 123.000 121.300 0.010 0.000 2.336 159 W HA -0.123 4.536 4.660 -0.002 0.000 0.277 159 W C 2.461 178.981 176.519 0.002 0.000 1.211 159 W CA 1.123 58.476 57.345 0.014 0.000 1.187 159 W CB -0.462 29.014 29.460 0.026 0.000 1.132 159 W HN -0.023 nan 8.180 nan 0.000 0.562 160 A N -0.341 122.581 122.820 0.169 0.000 2.121 160 A HA -0.105 4.214 4.320 -0.002 0.000 0.218 160 A C 1.872 179.463 177.584 0.012 0.000 1.154 160 A CA 1.131 53.222 52.037 0.092 0.000 0.679 160 A CB -0.240 18.797 19.000 0.061 0.000 0.795 160 A HN 0.002 nan 8.150 nan 0.000 0.458 161 K N -0.580 119.794 120.400 -0.044 0.000 2.358 161 K HA 0.274 4.593 4.320 -0.002 0.000 0.197 161 K C -0.239 176.267 176.600 -0.156 0.000 1.025 161 K CA 0.143 56.353 56.287 -0.129 0.000 1.104 161 K CB 0.415 32.836 32.500 -0.131 0.000 0.855 161 K HN 0.256 nan 8.250 nan 0.000 0.531 162 V N 1.835 121.692 119.914 -0.096 0.000 2.427 162 V HA 0.306 4.425 4.120 -0.002 0.000 0.286 162 V C -0.037 176.073 176.094 0.027 0.000 1.034 162 V CA -0.854 61.387 62.300 -0.098 0.000 0.893 162 V CB 2.007 33.668 31.823 -0.270 0.000 0.982 162 V HN -0.237 nan 8.190 nan 0.000 0.452 163 V N 5.563 125.495 119.914 0.030 0.000 2.628 163 V HA 0.536 4.654 4.120 -0.002 0.000 0.306 163 V C -0.391 175.761 176.094 0.096 0.000 1.045 163 V CA -0.664 61.699 62.300 0.105 0.000 0.905 163 V CB 2.092 34.009 31.823 0.157 0.000 0.997 163 V HN 0.565 nan 8.190 nan 0.000 0.436 164 I N 3.303 123.946 120.570 0.121 0.000 2.377 164 I HA 0.690 4.858 4.170 -0.002 0.000 0.293 164 I C 0.293 176.464 176.117 0.091 0.000 0.987 164 I CA -0.463 60.895 61.300 0.098 0.000 1.185 164 I CB 1.554 39.621 38.000 0.113 0.000 1.341 164 I HN 0.732 nan 8.210 nan 0.000 0.455 165 A N 6.714 129.578 122.820 0.072 0.000 2.310 165 A HA 0.428 4.747 4.320 -0.002 0.000 0.304 165 A C -1.140 176.476 177.584 0.054 0.000 1.231 165 A CA -0.528 51.556 52.037 0.079 0.000 0.799 165 A CB 0.516 19.554 19.000 0.063 0.000 1.162 165 A HN 0.562 nan 8.150 nan 0.000 0.486 166 Y N 2.284 122.549 120.300 -0.058 0.000 2.393 166 Y HA 0.396 4.945 4.550 -0.002 0.000 0.338 166 Y C 0.023 175.912 175.900 -0.019 0.000 1.029 166 Y CA -0.134 57.930 58.100 -0.061 0.000 1.239 166 Y CB 0.614 38.989 38.460 -0.141 0.000 1.170 166 Y HN 0.669 nan 8.280 nan 0.000 0.515 167 E N 8.826 128.558 120.200 -0.779 0.000 2.133 167 E HA 0.233 4.582 4.350 -0.002 0.000 0.274 167 E C -2.523 173.452 176.600 -1.043 0.000 0.930 167 E CA -2.348 53.569 56.400 -0.805 0.000 0.770 167 E CB 1.182 30.572 29.700 -0.516 0.000 1.104 167 E HN 0.464 nan 8.360 nan 0.000 0.403 168 P HA 0.014 nan 4.420 nan 0.000 0.244 168 P C 0.835 177.701 177.300 -0.723 0.000 1.769 168 P CA 0.026 62.675 63.100 -0.752 0.000 1.102 168 P CB 0.214 31.445 31.700 -0.781 0.000 1.937 169 V N 1.750 121.462 119.914 -0.338 0.000 2.568 169 V HA -0.184 3.935 4.120 -0.002 0.000 0.253 169 V C 2.235 178.263 176.094 -0.111 0.000 1.072 169 V CA 1.581 63.758 62.300 -0.205 0.000 1.084 169 V CB -1.386 30.367 31.823 -0.116 0.000 0.676 169 V HN 0.547 nan 8.190 nan 0.000 0.469 170 W N 0.839 122.119 121.300 -0.033 0.000 2.538 170 W HA 0.090 4.749 4.660 -0.002 0.000 0.254 170 W C 1.496 178.022 176.519 0.012 0.000 1.249 170 W CA 0.920 58.266 57.345 0.002 0.000 1.253 170 W CB -0.703 28.777 29.460 0.033 0.000 1.130 170 W HN 0.355 nan 8.180 nan 0.000 0.618 171 A N 0.366 122.901 122.820 -0.475 0.000 2.571 171 A HA 0.396 4.715 4.320 -0.002 0.000 0.274 171 A C 0.178 177.594 177.584 -0.281 0.000 1.196 171 A CA -0.366 51.397 52.037 -0.456 0.000 0.957 171 A CB -0.342 18.100 19.000 -0.930 0.000 1.150 171 A HN 0.148 nan 8.150 nan 0.000 0.539 172 I N 0.308 120.746 120.570 -0.221 0.000 2.330 172 I HA 0.474 4.643 4.170 -0.002 0.000 0.286 172 I C 1.248 177.323 176.117 -0.069 0.000 1.025 172 I CA 0.248 61.461 61.300 -0.145 0.000 1.197 172 I CB 1.222 39.124 38.000 -0.165 0.000 1.358 172 I HN 0.354 nan 8.210 nan 0.000 0.467 173 G N 3.849 112.626 108.800 -0.039 0.000 2.159 173 G HA2 -0.322 3.637 3.960 -0.002 0.000 0.256 173 G HA3 -0.322 3.637 3.960 -0.002 0.000 0.256 173 G C 0.749 175.653 174.900 0.007 0.000 0.977 173 G CA 0.716 45.812 45.100 -0.007 0.000 0.652 173 G HN 0.654 nan 8.290 nan 0.000 0.531 174 T N -3.634 110.924 114.554 0.007 0.000 3.015 174 T HA 0.480 4.829 4.350 -0.002 0.000 0.250 174 T C 2.325 177.050 174.700 0.041 0.000 1.057 174 T CA 1.809 63.930 62.100 0.034 0.000 1.066 174 T CB 0.690 69.596 68.868 0.063 0.000 0.959 174 T HN 2.087 nan 8.240 nan 0.000 0.488 175 G N 1.367 110.186 108.800 0.032 0.000 2.278 175 G HA2 -0.155 3.803 3.960 -0.002 0.000 0.210 175 G HA3 -0.155 3.803 3.960 -0.002 0.000 0.210 175 G C 0.083 175.015 174.900 0.053 0.000 1.000 175 G CA -0.321 44.802 45.100 0.039 0.000 0.635 175 G HN 0.537 nan 8.290 nan 0.000 0.495 176 K N 0.547 120.990 120.400 0.073 0.000 2.180 176 K HA 0.652 4.971 4.320 -0.002 0.000 0.251 176 K C 0.222 176.862 176.600 0.067 0.000 1.014 176 K CA -0.295 56.061 56.287 0.115 0.000 0.913 176 K CB 1.484 34.126 32.500 0.236 0.000 1.008 176 K HN 0.396 nan 8.250 nan 0.000 0.490 177 V N 0.764 120.748 119.914 0.116 0.000 2.483 177 V HA 0.422 4.541 4.120 -0.002 0.000 0.297 177 V C -0.234 175.945 176.094 0.141 0.000 1.027 177 V CA -1.326 61.022 62.300 0.081 0.000 0.855 177 V CB 1.547 33.422 31.823 0.085 0.000 0.995 177 V HN 0.803 nan 8.190 nan 0.000 0.424 178 A N 3.474 126.321 122.820 0.045 0.000 2.328 178 A HA 0.731 5.050 4.320 -0.002 0.000 0.284 178 A C 0.605 178.287 177.584 0.163 0.000 1.160 178 A CA -0.079 52.062 52.037 0.173 0.000 0.818 178 A CB 0.506 19.540 19.000 0.056 0.000 1.087 178 A HN 1.006 nan 8.150 nan 0.000 0.504 179 T N 0.334 114.996 114.554 0.181 0.000 2.881 179 T HA 0.518 4.866 4.350 -0.002 0.000 0.278 179 T C -2.005 172.724 174.700 0.048 0.000 0.982 179 T CA -1.642 60.516 62.100 0.096 0.000 0.989 179 T CB 0.952 69.873 68.868 0.089 0.000 1.058 179 T HN 0.279 nan 8.240 nan 0.000 0.529 180 P HA -0.085 nan 4.420 nan 0.000 0.218 180 P C 1.424 178.693 177.300 -0.053 0.000 1.149 180 P CA 1.050 64.106 63.100 -0.073 0.000 0.817 180 P CB -0.029 31.633 31.700 -0.064 0.000 0.785 181 Q N 0.041 119.839 119.800 -0.005 0.000 2.061 181 Q HA -0.199 4.140 4.340 -0.002 0.000 0.204 181 Q C 2.250 178.272 176.000 0.036 0.000 0.984 181 Q CA 1.687 57.493 55.803 0.006 0.000 0.846 181 Q CB -1.233 27.514 28.738 0.014 0.000 0.902 181 Q HN 0.437 nan 8.270 nan 0.000 0.421 182 Q N 0.013 119.874 119.800 0.102 0.000 2.119 182 Q HA -0.036 4.303 4.340 -0.002 0.000 0.201 182 Q C 2.141 178.275 176.000 0.224 0.000 0.972 182 Q CA 1.137 57.049 55.803 0.181 0.000 0.847 182 Q CB -0.308 28.628 28.738 0.331 0.000 0.903 182 Q HN 0.446 nan 8.270 nan 0.000 0.433 183 A N 1.320 124.245 122.820 0.176 0.000 1.865 183 A HA -0.311 4.007 4.320 -0.002 0.000 0.217 183 A C 2.122 179.739 177.584 0.054 0.000 1.191 183 A CA 1.895 54.025 52.037 0.153 0.000 0.623 183 A CB -0.674 18.143 19.000 -0.305 0.000 0.826 183 A HN 0.337 nan 8.150 nan 0.000 0.444 184 Q N 0.244 119.999 119.800 -0.076 0.000 2.124 184 Q HA -0.188 4.151 4.340 -0.002 0.000 0.202 184 Q C 1.726 177.724 176.000 -0.002 0.000 0.977 184 Q CA 2.300 58.051 55.803 -0.086 0.000 0.850 184 Q CB -0.462 28.213 28.738 -0.105 0.000 0.901 184 Q HN 0.759 nan 8.270 nan 0.000 0.429 185 E N 0.159 120.363 120.200 0.007 0.000 2.058 185 E HA -0.217 4.131 4.350 -0.002 0.000 0.194 185 E C 2.007 178.590 176.600 -0.029 0.000 0.997 185 E CA 1.187 57.584 56.400 -0.005 0.000 0.801 185 E CB -0.376 29.320 29.700 -0.007 0.000 0.746 185 E HN 0.534 nan 8.360 nan 0.000 0.450 186 A N 1.417 124.198 122.820 -0.064 0.000 1.933 186 A HA -0.221 4.097 4.320 -0.002 0.000 0.218 186 A C 1.896 179.344 177.584 -0.225 0.000 1.175 186 A CA 1.435 53.314 52.037 -0.263 0.000 0.628 186 A CB -0.782 17.807 19.000 -0.685 0.000 0.814 186 A HN 0.318 nan 8.150 nan 0.000 0.444 187 H N -0.878 118.062 119.070 -0.216 0.000 2.357 187 H HA -0.040 4.515 4.556 -0.002 0.000 0.301 187 H C 2.573 177.864 175.328 -0.062 0.000 1.082 187 H CA 1.141 57.123 56.048 -0.108 0.000 1.342 187 H CB -0.040 29.693 29.762 -0.050 0.000 1.389 187 H HN 0.565 nan 8.280 nan 0.000 0.511 188 A N 1.249 124.111 122.820 0.070 0.000 1.933 188 A HA -0.142 4.177 4.320 -0.002 0.000 0.218 188 A C 2.447 180.040 177.584 0.015 0.000 1.175 188 A CA 1.181 53.235 52.037 0.027 0.000 0.628 188 A CB -0.717 18.287 19.000 0.007 0.000 0.814 188 A HN 0.336 nan 8.150 nan 0.000 0.444 189 L N -0.491 120.731 121.223 -0.002 0.000 2.083 189 L HA -0.090 4.249 4.340 -0.002 0.000 0.209 189 L C 2.139 179.034 176.870 0.042 0.000 1.083 189 L CA 1.728 56.573 54.840 0.009 0.000 0.752 189 L CB -0.256 41.790 42.059 -0.022 0.000 0.899 189 L HN 0.395 nan 8.230 nan 0.000 0.433 190 I N -0.907 119.667 120.570 0.006 0.000 2.286 190 I HA -0.202 3.966 4.170 -0.002 0.000 0.245 190 I C 2.716 178.898 176.117 0.109 0.000 1.104 190 I CA 0.941 62.270 61.300 0.049 0.000 1.397 190 I CB -0.318 37.668 38.000 -0.023 0.000 1.072 190 I HN 0.206 nan 8.210 nan 0.000 0.417 191 R N 0.524 121.060 120.500 0.059 0.000 2.091 191 R HA -0.168 4.170 4.340 -0.002 0.000 0.238 191 R C 2.470 178.787 176.300 0.027 0.000 1.136 191 R CA 1.880 58.004 56.100 0.041 0.000 0.959 191 R CB -0.147 30.168 30.300 0.024 0.000 0.856 191 R HN 0.262 nan 8.270 nan 0.000 0.437 192 S N -0.218 115.504 115.700 0.036 0.000 2.374 192 S HA -0.215 4.253 4.470 -0.002 0.000 0.227 192 S C 1.213 175.813 174.600 0.001 0.000 1.037 192 S CA 1.488 59.695 58.200 0.011 0.000 1.024 192 S CB -0.403 62.811 63.200 0.023 0.000 0.861 192 S HN 0.527 nan 8.310 nan 0.000 0.456 193 W N 2.044 123.308 121.300 -0.060 0.000 2.355 193 W HA -0.152 4.506 4.660 -0.002 0.000 0.309 193 W C 2.085 178.544 176.519 -0.099 0.000 1.206 193 W CA 1.197 58.507 57.345 -0.058 0.000 1.284 193 W CB -0.539 28.902 29.460 -0.031 0.000 1.145 193 W HN -0.002 nan 8.180 nan 0.000 0.502 194 V N 0.127 120.099 119.914 0.097 0.000 2.261 194 V HA -0.351 3.767 4.120 -0.002 0.000 0.246 194 V C 2.492 178.394 176.094 -0.320 0.000 1.047 194 V CA 2.231 64.434 62.300 -0.162 0.000 1.015 194 V CB -1.619 30.114 31.823 -0.149 0.000 0.642 194 V HN 0.363 nan 8.190 nan 0.000 0.446 195 S N -0.152 115.424 115.700 -0.207 0.000 2.365 195 S HA -0.286 4.183 4.470 -0.002 0.000 0.225 195 S C 2.296 176.757 174.600 -0.231 0.000 1.039 195 S CA 2.651 60.739 58.200 -0.187 0.000 1.033 195 S CB -0.491 62.639 63.200 -0.118 0.000 0.887 195 S HN 0.664 nan 8.310 nan 0.000 0.447 196 S N 0.456 115.989 115.700 -0.279 0.000 2.362 196 S HA 0.052 4.520 4.470 -0.002 0.000 0.221 196 S C 1.940 176.287 174.600 -0.422 0.000 1.032 196 S CA 0.750 58.763 58.200 -0.311 0.000 0.973 196 S CB -0.377 62.647 63.200 -0.293 0.000 0.849 196 S HN 0.534 nan 8.310 nan 0.000 0.465 197 K N 0.503 120.490 120.400 -0.687 0.000 2.211 197 K HA 0.236 4.555 4.320 -0.002 0.000 0.201 197 K C 1.807 178.107 176.600 -0.500 0.000 1.052 197 K CA 0.593 56.431 56.287 -0.749 0.000 0.973 197 K CB -0.033 31.565 32.500 -1.503 0.000 0.766 197 K HN 0.455 nan 8.250 nan 0.000 0.466 198 I N -1.018 119.262 120.570 -0.484 0.000 3.565 198 I HA 0.186 4.355 4.170 -0.002 0.000 0.287 198 I C 0.920 176.859 176.117 -0.296 0.000 1.193 198 I CA 0.407 61.476 61.300 -0.386 0.000 1.402 198 I CB 0.087 37.732 38.000 -0.591 0.000 1.284 198 I HN 0.056 nan 8.210 nan 0.000 0.454 199 G N 0.210 108.836 108.800 -0.290 0.000 2.368 199 G HA2 0.348 4.307 3.960 -0.002 0.000 0.303 199 G HA3 0.348 4.307 3.960 -0.002 0.000 0.303 199 G C 0.050 174.842 174.900 -0.181 0.000 1.590 199 G CA -0.125 44.853 45.100 -0.203 0.000 0.938 199 G HN 0.115 nan 8.290 nan 0.000 0.675 200 A N 0.025 122.768 122.820 -0.128 0.000 2.067 200 A HA 0.180 4.499 4.320 -0.002 0.000 0.217 200 A C 1.980 179.515 177.584 -0.081 0.000 1.156 200 A CA 2.257 54.234 52.037 -0.100 0.000 0.683 200 A CB -0.314 18.640 19.000 -0.077 0.000 0.808 200 A HN 0.844 nan 8.150 nan 0.000 0.455 201 D N 0.229 120.582 120.400 -0.079 0.000 2.091 201 D HA -0.107 4.531 4.640 -0.002 0.000 0.199 201 D C 1.798 178.065 176.300 -0.054 0.000 0.980 201 D CA 1.452 55.420 54.000 -0.053 0.000 0.831 201 D CB -1.166 39.610 40.800 -0.041 0.000 0.987 201 D HN 0.173 nan 8.370 nan 0.000 0.460 202 V N 1.660 121.518 119.914 -0.094 0.000 2.287 202 V HA -0.247 3.871 4.120 -0.002 0.000 0.248 202 V C 2.851 178.888 176.094 -0.094 0.000 1.053 202 V CA 2.162 64.397 62.300 -0.108 0.000 1.027 202 V CB -1.078 30.590 31.823 -0.257 0.000 0.646 202 V HN 0.387 nan 8.190 nan 0.000 0.447 203 A N 0.356 123.098 122.820 -0.129 0.000 1.940 203 A HA -0.113 4.205 4.320 -0.002 0.000 0.219 203 A C 2.371 179.935 177.584 -0.034 0.000 1.176 203 A CA 1.992 53.975 52.037 -0.090 0.000 0.631 203 A CB -1.107 17.830 19.000 -0.105 0.000 0.814 203 A HN 0.563 nan 8.150 nan 0.000 0.446 204 G N -1.063 107.718 108.800 -0.031 0.000 2.448 204 G HA2 -0.084 3.875 3.960 -0.002 0.000 0.218 204 G HA3 -0.084 3.875 3.960 -0.002 0.000 0.218 204 G C 1.371 176.276 174.900 0.009 0.000 1.135 204 G CA 0.809 45.902 45.100 -0.012 0.000 0.784 204 G HN 0.638 nan 8.290 nan 0.000 0.543 205 E N -0.901 119.310 120.200 0.017 0.000 2.385 205 E HA 0.139 4.488 4.350 -0.002 0.000 0.194 205 E C 0.312 176.954 176.600 0.070 0.000 1.013 205 E CA -0.545 55.881 56.400 0.043 0.000 0.866 205 E CB 0.215 29.943 29.700 0.046 0.000 0.832 205 E HN 0.277 nan 8.360 nan 0.000 0.500 206 L N 1.936 123.203 121.223 0.073 0.000 2.410 206 L HA 0.121 4.460 4.340 -0.002 0.000 0.273 206 L C -0.454 176.481 176.870 0.109 0.000 1.152 206 L CA 0.014 54.924 54.840 0.117 0.000 0.855 206 L CB 0.495 42.632 42.059 0.129 0.000 1.129 206 L HN -0.225 nan 8.230 nan 0.000 0.463 207 R N 5.964 126.542 120.500 0.128 0.000 2.234 207 R HA 0.497 4.836 4.340 -0.002 0.000 0.324 207 R C -0.834 175.548 176.300 0.135 0.000 1.054 207 R CA 0.072 56.248 56.100 0.126 0.000 0.912 207 R CB 0.479 30.861 30.300 0.136 0.000 1.030 207 R HN 0.590 nan 8.270 nan 0.000 0.455 208 I N 5.152 125.805 120.570 0.138 0.000 2.354 208 I HA 0.246 4.414 4.170 -0.002 0.000 0.286 208 I C -0.362 175.892 176.117 0.229 0.000 1.007 208 I CA -0.540 60.842 61.300 0.136 0.000 1.167 208 I CB 0.881 38.943 38.000 0.103 0.000 1.320 208 I HN 0.326 nan 8.210 nan 0.000 0.458 209 L N 5.774 127.119 121.223 0.203 0.000 2.357 209 L HA 0.334 4.673 4.340 -0.002 0.000 0.273 209 L C -0.515 176.624 176.870 0.448 0.000 1.080 209 L CA -0.804 54.185 54.840 0.248 0.000 0.803 209 L CB 0.825 42.989 42.059 0.175 0.000 1.174 209 L HN 0.445 nan 8.230 nan 0.000 0.443 210 Y N 0.748 121.240 120.300 0.321 0.000 2.327 210 Y HA 0.418 4.966 4.550 -0.002 0.000 0.336 210 Y C 0.775 176.868 175.900 0.323 0.000 1.035 210 Y CA -0.887 57.476 58.100 0.438 0.000 1.165 210 Y CB 1.562 40.243 38.460 0.369 0.000 1.181 210 Y HN 0.578 nan 8.280 nan 0.000 0.494 211 G N 3.966 112.632 108.800 -0.223 0.000 3.502 211 G HA2 0.327 4.285 3.960 -0.002 0.000 0.267 211 G HA3 0.327 4.285 3.960 -0.002 0.000 0.267 211 G C 0.485 175.036 174.900 -0.581 0.000 1.090 211 G CA 0.168 45.094 45.100 -0.291 0.000 0.795 211 G HN 0.999 nan 8.290 nan 0.000 0.535 212 G N 0.063 108.080 108.800 -1.304 0.000 2.582 212 G HA2 0.373 4.331 3.960 -0.002 0.000 0.232 212 G HA3 0.373 4.331 3.960 -0.002 0.000 0.232 212 G C 0.003 174.650 174.900 -0.422 0.000 1.458 212 G CA -0.270 44.261 45.100 -0.947 0.000 1.062 212 G HN 0.132 nan 8.290 nan 0.000 0.566 213 S N -0.597 115.016 115.700 -0.145 0.000 2.429 213 S HA 0.355 4.824 4.470 -0.002 0.000 0.292 213 S C -0.458 174.204 174.600 0.104 0.000 1.183 213 S CA -0.233 57.966 58.200 -0.003 0.000 1.088 213 S CB 0.071 63.269 63.200 -0.003 0.000 1.018 213 S HN 0.578 nan 8.310 nan 0.000 0.511 214 V N 6.148 126.092 119.914 0.050 0.000 2.638 214 V HA 0.716 4.835 4.120 -0.002 0.000 0.306 214 V C -0.936 175.137 176.094 -0.035 0.000 1.052 214 V CA -0.751 61.550 62.300 0.001 0.000 0.885 214 V CB 1.989 33.745 31.823 -0.111 0.000 0.999 214 V HN 1.009 nan 8.190 nan 0.000 0.424 215 N N 3.674 122.341 118.700 -0.055 0.000 2.697 215 N HA 0.584 5.323 4.740 -0.002 0.000 0.272 215 N C 0.840 176.309 175.510 -0.068 0.000 1.381 215 N CA -0.290 52.742 53.050 -0.031 0.000 0.797 215 N CB 1.428 39.914 38.487 -0.001 0.000 1.523 215 N HN 0.528 nan 8.380 nan 0.000 0.518 216 G N -0.740 108.041 108.800 -0.032 0.000 2.501 216 G HA2 -0.229 3.729 3.960 -0.002 0.000 0.220 216 G HA3 -0.229 3.729 3.960 -0.002 0.000 0.220 216 G C 0.761 175.640 174.900 -0.036 0.000 1.114 216 G CA 0.826 45.902 45.100 -0.039 0.000 0.757 216 G HN 0.486 nan 8.290 nan 0.000 0.559 217 K N 0.613 121.000 120.400 -0.023 0.000 2.379 217 K HA 0.088 4.406 4.320 -0.002 0.000 0.194 217 K C 1.512 178.105 176.600 -0.012 0.000 1.031 217 K CA 0.734 57.013 56.287 -0.012 0.000 1.037 217 K CB 0.303 32.803 32.500 -0.001 0.000 0.824 217 K HN 0.491 nan 8.250 nan 0.000 0.516 218 N N -1.158 117.526 118.700 -0.026 0.000 2.145 218 N HA 0.155 4.894 4.740 -0.002 0.000 0.219 218 N C 1.188 176.684 175.510 -0.024 0.000 1.266 218 N CA 0.419 53.463 53.050 -0.011 0.000 0.902 218 N CB 0.048 38.538 38.487 0.006 0.000 1.078 218 N HN -0.029 nan 8.380 nan 0.000 0.513 219 A N 1.633 124.390 122.820 -0.105 0.000 1.972 219 A HA -0.058 4.261 4.320 -0.002 0.000 0.219 219 A C 2.284 179.925 177.584 0.095 0.000 1.169 219 A CA 1.053 52.961 52.037 -0.215 0.000 0.635 219 A CB -0.478 18.224 19.000 -0.497 0.000 0.810 219 A HN 0.271 nan 8.150 nan 0.000 0.446 220 R N -0.657 119.886 120.500 0.071 0.000 2.066 220 R HA -0.094 4.245 4.340 -0.002 0.000 0.232 220 R C 2.551 178.937 176.300 0.143 0.000 1.131 220 R CA 1.890 58.066 56.100 0.125 0.000 0.955 220 R CB -0.781 29.554 30.300 0.058 0.000 0.851 220 R HN 0.733 nan 8.270 nan 0.000 0.432 221 T N -0.548 114.056 114.554 0.082 0.000 2.881 221 T HA -0.075 4.273 4.350 -0.002 0.000 0.270 221 T C 1.903 176.635 174.700 0.054 0.000 1.068 221 T CA 0.960 63.092 62.100 0.053 0.000 1.131 221 T CB -0.186 68.698 68.868 0.025 0.000 0.871 221 T HN 0.105 nan 8.240 nan 0.000 0.479 222 L N -1.209 120.080 121.223 0.110 0.000 2.131 222 L HA 0.133 4.472 4.340 -0.002 0.000 0.206 222 L C 2.555 179.480 176.870 0.091 0.000 1.087 222 L CA 1.102 55.992 54.840 0.083 0.000 0.767 222 L CB -0.552 41.625 42.059 0.196 0.000 0.917 222 L HN 0.190 nan 8.230 nan 0.000 0.441 223 Y N 0.558 120.946 120.300 0.148 0.000 2.352 223 Y HA -0.256 4.293 4.550 -0.002 0.000 0.292 223 Y C 2.635 178.527 175.900 -0.014 0.000 1.136 223 Y CA 1.356 59.488 58.100 0.054 0.000 1.227 223 Y CB -0.103 38.444 38.460 0.145 0.000 0.991 223 Y HN 0.195 nan 8.280 nan 0.000 0.545 224 Q N -0.175 119.624 119.800 -0.001 0.000 2.234 224 Q HA -0.173 4.165 4.340 -0.002 0.000 0.206 224 Q C 0.311 176.226 176.000 -0.141 0.000 0.980 224 Q CA 0.693 56.463 55.803 -0.055 0.000 0.869 224 Q CB 0.036 28.766 28.738 -0.012 0.000 0.912 224 Q HN 0.424 nan 8.270 nan 0.000 0.436 225 Q N 0.108 119.801 119.800 -0.178 0.000 2.352 225 Q HA -0.011 4.328 4.340 -0.002 0.000 0.260 225 Q C 0.587 176.445 176.000 -0.237 0.000 0.976 225 Q CA 0.171 55.861 55.803 -0.189 0.000 0.881 225 Q CB 0.748 29.370 28.738 -0.194 0.000 1.235 225 Q HN 0.261 nan 8.270 nan 0.000 0.419 226 R N 2.310 122.710 120.500 -0.167 0.000 2.113 226 R HA -0.183 4.156 4.340 -0.002 0.000 0.244 226 R C 0.118 176.330 176.300 -0.147 0.000 1.142 226 R CA 1.860 57.874 56.100 -0.143 0.000 0.953 226 R CB 0.298 30.544 30.300 -0.089 0.000 0.860 226 R HN 0.627 nan 8.270 nan 0.000 0.438 227 D N 0.283 120.606 120.400 -0.128 0.000 2.368 227 D HA 0.069 4.707 4.640 -0.002 0.000 0.218 227 D C -0.441 175.823 176.300 -0.060 0.000 1.112 227 D CA 0.059 54.025 54.000 -0.057 0.000 0.834 227 D CB 0.790 41.613 40.800 0.038 0.000 0.953 227 D HN 0.007 nan 8.370 nan 0.000 0.505 228 V N 1.678 121.436 119.914 -0.260 0.000 2.432 228 V HA 0.111 4.230 4.120 -0.002 0.000 0.271 228 V C 0.583 176.501 176.094 -0.293 0.000 1.046 228 V CA -0.225 61.886 62.300 -0.315 0.000 0.945 228 V CB 0.891 32.453 31.823 -0.434 0.000 0.992 228 V HN 0.028 nan 8.190 nan 0.000 0.471 229 N N 3.559 122.219 118.700 -0.066 0.000 2.338 229 N HA 0.540 5.278 4.740 -0.002 0.000 0.251 229 N C 0.345 175.916 175.510 0.102 0.000 1.199 229 N CA 0.292 53.378 53.050 0.059 0.000 0.879 229 N CB 1.072 39.610 38.487 0.084 0.000 1.159 229 N HN 0.977 nan 8.380 nan 0.000 0.514 230 G N 0.086 108.801 108.800 -0.142 0.000 2.347 230 G HA2 0.084 4.042 3.960 -0.002 0.000 0.341 230 G HA3 0.084 4.042 3.960 -0.002 0.000 0.341 230 G C -1.847 172.620 174.900 -0.721 0.000 1.287 230 G CA -1.084 43.778 45.100 -0.397 0.000 0.984 230 G HN 0.048 nan 8.290 nan 0.000 0.526 231 F N -1.067 118.994 119.950 0.184 0.000 2.613 231 F HA 0.715 5.240 4.527 -0.002 0.000 0.310 231 F C -0.140 175.751 175.800 0.151 0.000 1.085 231 F CA -0.886 57.236 58.000 0.203 0.000 0.945 231 F CB 2.266 41.378 39.000 0.186 0.000 1.298 231 F HN 0.502 nan 8.300 nan 0.000 0.455 232 L N 3.601 125.012 121.223 0.314 0.000 2.277 232 L HA 0.717 5.055 4.340 -0.002 0.000 0.284 232 L C -1.154 175.825 176.870 0.183 0.000 1.028 232 L CA -0.419 54.542 54.840 0.202 0.000 0.835 232 L CB 0.738 42.879 42.059 0.137 0.000 1.215 232 L HN 0.397 nan 8.230 nan 0.000 0.425 233 V N 5.402 125.434 119.914 0.197 0.000 2.481 233 V HA 0.632 4.750 4.120 -0.002 0.000 0.286 233 V C 0.950 177.100 176.094 0.094 0.000 1.042 233 V CA 0.149 62.545 62.300 0.161 0.000 0.928 233 V CB 0.843 32.820 31.823 0.257 0.000 0.986 233 V HN 0.859 nan 8.190 nan 0.000 0.462 234 G N 2.793 111.641 108.800 0.079 0.000 2.722 234 G HA2 0.264 4.223 3.960 -0.002 0.000 0.201 234 G HA3 0.264 4.223 3.960 -0.002 0.000 0.201 234 G C 1.359 176.303 174.900 0.073 0.000 1.926 234 G CA 0.580 45.721 45.100 0.068 0.000 0.872 234 G HN 0.910 nan 8.290 nan 0.000 0.581 235 G N 0.854 109.687 108.800 0.055 0.000 2.459 235 G HA2 0.048 4.006 3.960 -0.002 0.000 0.217 235 G HA3 0.048 4.006 3.960 -0.002 0.000 0.217 235 G C 2.011 176.947 174.900 0.061 0.000 1.183 235 G CA 1.826 46.954 45.100 0.046 0.000 0.776 235 G HN 0.828 nan 8.290 nan 0.000 0.552 236 A N 0.951 123.818 122.820 0.078 0.000 2.178 236 A HA 0.033 4.352 4.320 -0.002 0.000 0.218 236 A C 2.610 180.291 177.584 0.161 0.000 1.157 236 A CA 2.244 54.350 52.037 0.114 0.000 0.689 236 A CB -0.543 18.527 19.000 0.117 0.000 0.787 236 A HN 0.759 nan 8.150 nan 0.000 0.465 237 S N -0.862 114.904 115.700 0.110 0.000 2.453 237 S HA 0.017 4.486 4.470 -0.002 0.000 0.231 237 S C 1.363 176.087 174.600 0.206 0.000 1.005 237 S CA 0.784 58.986 58.200 0.004 0.000 0.949 237 S CB -0.217 62.913 63.200 -0.116 0.000 0.774 237 S HN 0.261 nan 8.310 nan 0.000 0.510 238 L N 0.873 122.162 121.223 0.110 0.000 2.612 238 L HA 0.451 4.790 4.340 -0.002 0.000 0.230 238 L C 0.427 177.262 176.870 -0.058 0.000 1.140 238 L CA 0.803 55.594 54.840 -0.083 0.000 0.896 238 L CB -1.176 40.789 42.059 -0.156 0.000 1.065 238 L HN 0.361 nan 8.230 nan 0.000 0.447 239 K N -0.754 119.687 120.400 0.068 0.000 2.350 239 K HA 0.368 4.686 4.320 -0.002 0.000 0.241 239 K C -1.665 175.048 176.600 0.189 0.000 0.994 239 K CA -1.709 54.626 56.287 0.080 0.000 0.839 239 K CB 1.743 34.294 32.500 0.086 0.000 1.244 239 K HN -0.400 nan 8.250 nan 0.000 0.443 240 P HA -0.181 nan 4.420 nan 0.000 0.218 240 P C 0.770 178.220 177.300 0.250 0.000 1.149 240 P CA 1.151 64.370 63.100 0.198 0.000 0.817 240 P CB 0.277 32.039 31.700 0.104 0.000 0.785 241 E N -1.221 119.095 120.200 0.192 0.000 2.273 241 E HA -0.227 4.121 4.350 -0.002 0.000 0.198 241 E C 1.558 178.297 176.600 0.231 0.000 1.002 241 E CA 0.526 57.024 56.400 0.162 0.000 0.828 241 E CB -0.641 29.131 29.700 0.121 0.000 0.747 241 E HN 0.117 nan 8.360 nan 0.000 0.491 242 F N 0.095 120.134 119.950 0.149 0.000 2.333 242 F HA -0.148 4.377 4.527 -0.002 0.000 0.300 242 F C 1.703 177.530 175.800 0.044 0.000 1.083 242 F CA 0.826 58.891 58.000 0.109 0.000 1.395 242 F CB 0.002 39.131 39.000 0.214 0.000 1.056 242 F HN -0.082 nan 8.300 nan 0.000 0.529 243 V N 0.112 120.145 119.914 0.199 0.000 2.515 243 V HA -0.251 3.868 4.120 -0.002 0.000 0.250 243 V C 1.955 178.019 176.094 -0.049 0.000 1.058 243 V CA 2.034 64.357 62.300 0.038 0.000 1.064 243 V CB -0.599 31.329 31.823 0.175 0.000 0.675 243 V HN 0.229 nan 8.190 nan 0.000 0.461 244 D N 0.101 120.494 120.400 -0.012 0.000 2.178 244 D HA -0.096 4.543 4.640 -0.002 0.000 0.202 244 D C 2.047 178.279 176.300 -0.114 0.000 0.974 244 D CA 1.200 55.174 54.000 -0.044 0.000 0.841 244 D CB -0.087 40.704 40.800 -0.015 0.000 0.953 244 D HN 0.401 nan 8.370 nan 0.000 0.478 245 I N 0.745 121.208 120.570 -0.177 0.000 2.252 245 I HA -0.195 3.973 4.170 -0.002 0.000 0.245 245 I C 2.408 178.353 176.117 -0.287 0.000 1.102 245 I CA 0.643 61.783 61.300 -0.266 0.000 1.385 245 I CB -0.158 37.678 38.000 -0.274 0.000 1.064 245 I HN -0.056 nan 8.210 nan 0.000 0.414 246 I N 0.762 121.057 120.570 -0.459 0.000 2.163 246 I HA -0.301 3.868 4.170 -0.002 0.000 0.243 246 I C 2.454 178.490 176.117 -0.135 0.000 1.085 246 I CA 1.446 62.514 61.300 -0.387 0.000 1.347 246 I CB -0.437 37.283 38.000 -0.467 0.000 1.044 246 I HN 0.131 nan 8.210 nan 0.000 0.408 247 K N 1.207 121.546 120.400 -0.101 0.000 2.147 247 K HA -0.074 4.245 4.320 -0.002 0.000 0.205 247 K C 1.977 178.500 176.600 -0.128 0.000 1.049 247 K CA 1.314 57.569 56.287 -0.052 0.000 0.936 247 K CB -0.538 31.933 32.500 -0.047 0.000 0.722 247 K HN 0.339 nan 8.250 nan 0.000 0.446 248 A N 0.343 123.092 122.820 -0.118 0.000 2.216 248 A HA -0.084 4.235 4.320 -0.002 0.000 0.214 248 A C 1.669 179.078 177.584 -0.292 0.000 1.160 248 A CA 1.616 53.587 52.037 -0.109 0.000 0.725 248 A CB -0.854 18.139 19.000 -0.012 0.000 0.784 248 A HN 0.422 nan 8.150 nan 0.000 0.472 249 T N -2.736 111.579 114.554 -0.398 0.000 3.188 249 T HA 0.154 4.503 4.350 -0.002 0.000 0.250 249 T C 0.749 175.058 174.700 -0.652 0.000 1.077 249 T CA -0.195 61.370 62.100 -0.892 0.000 0.967 249 T CB -0.204 68.368 68.868 -0.493 0.000 1.006 249 T HN 0.506 nan 8.240 nan 0.000 0.552 250 Q N 0.000 119.433 119.800 -0.612 0.000 2.315 250 Q HA 0.000 4.339 4.340 -0.002 0.000 0.214 250 Q CA 0.000 55.397 55.803 -0.677 0.000 1.022 250 Q CB 0.000 28.439 28.738 -0.498 0.000 1.108 250 Q HN 0.000 nan 8.270 nan 0.000 0.481