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 2v2h_1_A DATA FIRST_RESID 2 DATA SEQUENCE SKPQPIAAAN WKXSGSPDSL SELIDLFNST SINHDVQCVV ASTFVHLAMT DATA SEQUENCE KERLSHPKFV IAAQNAGNAD AXXXXXXXLA SLKDFGVNWI VLGHSERRWY DATA SEQUENCE YGETNEIVAD KVAAAVASGF MVIACIGETL QERESGRTAV VVLTQIAAIA DATA SEQUENCE KKLKKADWAK VVIAYEPVWA IGTGKVLTPQ 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 0.000 174.604 174.600 0.006 0.000 1.055 2 S CA 0.000 58.205 58.200 0.009 0.000 1.107 2 S CB 0.000 63.207 63.200 0.012 0.000 0.593 3 K N 2.157 122.569 120.400 0.021 0.000 2.340 3 K HA 0.674 4.993 4.320 -0.002 0.000 0.244 3 K C -2.795 173.833 176.600 0.047 0.000 0.973 3 K CA -2.103 54.198 56.287 0.023 0.000 0.828 3 K CB 1.274 33.783 32.500 0.016 0.000 1.226 3 K HN 0.176 nan 8.250 nan 0.000 0.437 4 P HA -0.040 nan 4.420 nan 0.000 0.277 4 P C -0.972 176.379 177.300 0.085 0.000 1.276 4 P CA -0.475 62.664 63.100 0.064 0.000 0.788 4 P CB 0.448 32.188 31.700 0.067 0.000 1.114 5 Q N 1.147 120.996 119.800 0.081 0.000 2.247 5 Q HA 0.055 4.394 4.340 -0.002 0.000 0.288 5 Q C -1.852 174.202 176.000 0.090 0.000 1.079 5 Q CA -1.179 54.672 55.803 0.080 0.000 0.932 5 Q CB 0.066 28.843 28.738 0.065 0.000 1.133 5 Q HN 0.243 nan 8.270 nan 0.000 0.377 6 P HA 0.158 nan 4.420 nan 0.000 0.274 6 P C -0.696 176.605 177.300 0.002 0.000 1.246 6 P CA 0.107 63.259 63.100 0.088 0.000 0.795 6 P CB 0.821 32.560 31.700 0.066 0.000 1.006 7 I N 0.301 120.866 120.570 -0.008 0.000 2.498 7 I HA 0.472 4.641 4.170 -0.002 0.000 0.290 7 I C -0.214 175.862 176.117 -0.068 0.000 1.032 7 I CA -0.937 60.331 61.300 -0.053 0.000 1.073 7 I CB 2.079 40.091 38.000 0.021 0.000 1.251 7 I HN 0.283 nan 8.210 nan 0.000 0.426 8 A N 5.370 128.112 122.820 -0.131 0.000 2.293 8 A HA 0.853 5.171 4.320 -0.002 0.000 0.312 8 A C -0.413 177.198 177.584 0.046 0.000 1.309 8 A CA -0.458 51.548 52.037 -0.053 0.000 0.839 8 A CB 0.749 19.595 19.000 -0.256 0.000 1.155 8 A HN 0.741 nan 8.150 nan 0.000 0.501 9 A N 2.161 125.077 122.820 0.160 0.000 2.303 9 A HA 0.769 5.088 4.320 -0.002 0.000 0.320 9 A C 0.318 177.956 177.584 0.090 0.000 1.192 9 A CA 0.040 52.116 52.037 0.065 0.000 0.821 9 A CB 0.746 19.756 19.000 0.015 0.000 1.188 9 A HN 1.904 nan 8.150 nan 0.000 0.492 10 A N 2.598 125.286 122.820 -0.220 0.000 2.328 10 A HA 0.587 4.906 4.320 -0.002 0.000 0.284 10 A C -0.045 177.331 177.584 -0.345 0.000 1.160 10 A CA -0.475 51.260 52.037 -0.503 0.000 0.818 10 A CB 0.054 18.452 19.000 -1.004 0.000 1.087 10 A HN 0.755 nan 8.150 nan 0.000 0.504 11 N N 2.190 120.804 118.700 -0.144 0.000 2.626 11 N HA 0.305 5.044 4.740 -0.002 0.000 0.249 11 N C -1.778 173.797 175.510 0.108 0.000 1.021 11 N CA -0.368 52.638 53.050 -0.073 0.000 0.886 11 N CB 0.312 38.765 38.487 -0.057 0.000 1.149 11 N HN 0.570 nan 8.380 nan 0.000 0.517 12 W N 3.791 125.021 121.300 -0.117 0.000 2.342 12 W HA 0.438 5.095 4.660 -0.005 0.000 0.310 12 W C 0.438 176.914 176.519 -0.071 0.000 1.128 12 W CA -0.804 56.472 57.345 -0.114 0.000 1.322 12 W CB 0.262 29.622 29.460 -0.167 0.000 1.251 12 W HN 0.258 nan 8.180 nan 0.000 0.439 16 G N 1.386 110.113 108.800 -0.123 0.000 2.770 16 G HA2 0.265 4.223 3.960 -0.002 0.000 0.686 16 G HA3 0.265 4.223 3.960 -0.002 0.000 0.686 16 G C -0.491 174.346 174.900 -0.105 0.000 1.180 16 G CA -0.181 44.792 45.100 -0.212 0.000 0.767 16 G HN 1.609 nan 8.290 nan 0.000 0.646 17 S N 2.738 118.364 115.700 -0.124 0.000 2.586 17 S HA 0.722 5.191 4.470 -0.002 0.000 0.274 17 S C -0.562 174.008 174.600 -0.051 0.000 1.281 17 S CA -0.487 57.673 58.200 -0.068 0.000 1.035 17 S CB 2.071 65.223 63.200 -0.079 0.000 0.962 17 S HN 0.394 nan 8.310 nan 0.000 0.512 18 P HA -0.261 nan 4.420 nan 0.000 0.221 18 P C 1.272 178.550 177.300 -0.037 0.000 1.160 18 P CA 1.770 64.881 63.100 0.018 0.000 0.933 18 P CB -0.087 31.610 31.700 -0.005 0.000 0.793 19 D N -0.947 119.419 120.400 -0.057 0.000 2.242 19 D HA -0.196 4.443 4.640 -0.002 0.000 0.193 19 D C 2.046 178.274 176.300 -0.119 0.000 1.005 19 D CA 2.728 56.683 54.000 -0.075 0.000 0.856 19 D CB -0.422 40.338 40.800 -0.067 0.000 1.001 19 D HN 0.171 nan 8.370 nan 0.000 0.452 20 S N 0.935 116.547 115.700 -0.147 0.000 2.369 20 S HA -0.209 4.259 4.470 -0.002 0.000 0.225 20 S C 2.433 176.852 174.600 -0.302 0.000 1.043 20 S CA 1.364 59.441 58.200 -0.206 0.000 1.074 20 S CB -1.041 62.024 63.200 -0.225 0.000 0.962 20 S HN 0.368 nan 8.310 nan 0.000 0.433 21 L N 2.203 123.187 121.223 -0.399 0.000 2.093 21 L HA -0.056 4.283 4.340 -0.002 0.000 0.208 21 L C 3.173 179.868 176.870 -0.292 0.000 1.085 21 L CA 1.501 55.987 54.840 -0.590 0.000 0.755 21 L CB -1.269 40.221 42.059 -0.948 0.000 0.904 21 L HN 0.623 nan 8.230 nan 0.000 0.435 22 S N -0.279 115.331 115.700 -0.151 0.000 2.399 22 S HA -0.196 4.272 4.470 -0.002 0.000 0.231 22 S C 1.662 176.184 174.600 -0.130 0.000 1.022 22 S CA 1.058 59.205 58.200 -0.089 0.000 0.983 22 S CB -0.332 62.841 63.200 -0.046 0.000 0.803 22 S HN 0.475 nan 8.310 nan 0.000 0.480 23 E N 1.231 121.339 120.200 -0.153 0.000 2.110 23 E HA -0.010 4.339 4.350 -0.002 0.000 0.193 23 E C 2.060 178.521 176.600 -0.230 0.000 0.988 23 E CA 1.150 57.458 56.400 -0.154 0.000 0.804 23 E CB -0.357 29.262 29.700 -0.135 0.000 0.745 23 E HN 0.493 nan 8.360 nan 0.000 0.458 24 L N 0.712 121.737 121.223 -0.330 0.000 2.056 24 L HA -0.187 4.151 4.340 -0.002 0.000 0.207 24 L C 2.315 178.689 176.870 -0.827 0.000 1.078 24 L CA 0.530 55.031 54.840 -0.565 0.000 0.749 24 L CB -0.233 41.479 42.059 -0.580 0.000 0.901 24 L HN 0.218 nan 8.230 nan 0.000 0.433 25 I N 0.002 120.309 120.570 -0.438 0.000 2.226 25 I HA -0.293 3.876 4.170 -0.002 0.000 0.245 25 I C 2.149 178.125 176.117 -0.235 0.000 1.100 25 I CA 1.487 62.603 61.300 -0.308 0.000 1.374 25 I CB -1.184 36.774 38.000 -0.069 0.000 1.057 25 I HN 0.288 nan 8.210 nan 0.000 0.413 26 D N 0.533 120.828 120.400 -0.176 0.000 2.144 26 D HA -0.171 4.467 4.640 -0.002 0.000 0.199 26 D C 2.177 178.433 176.300 -0.074 0.000 0.984 26 D CA 0.819 54.761 54.000 -0.098 0.000 0.834 26 D CB -0.306 40.449 40.800 -0.075 0.000 0.955 26 D HN 0.212 nan 8.370 nan 0.000 0.465 27 L N 0.218 121.363 121.223 -0.130 0.000 2.017 27 L HA -0.159 4.180 4.340 -0.002 0.000 0.208 27 L C 1.966 178.918 176.870 0.136 0.000 1.073 27 L CA 1.583 56.408 54.840 -0.024 0.000 0.745 27 L CB -0.673 41.355 42.059 -0.052 0.000 0.894 27 L HN -0.138 nan 8.230 nan 0.000 0.432 28 F N 0.295 120.220 119.950 -0.041 0.000 2.134 28 F HA -0.160 4.367 4.527 -0.001 0.000 0.299 28 F C 2.455 178.187 175.800 -0.114 0.000 1.097 28 F CA 1.016 58.923 58.000 -0.154 0.000 1.264 28 F CB -1.704 36.974 39.000 -0.537 0.000 1.001 28 F HN 0.253 nan 8.300 nan 0.000 0.479 29 N N 0.102 118.856 118.700 0.090 0.000 2.223 29 N HA -0.137 4.601 4.740 -0.002 0.000 0.185 29 N C 1.851 177.467 175.510 0.176 0.000 1.016 29 N CA 1.559 54.684 53.050 0.125 0.000 0.863 29 N CB -0.566 37.939 38.487 0.030 0.000 0.983 29 N HN 0.319 nan 8.380 nan 0.000 0.429 30 S N -1.456 114.325 115.700 0.136 0.000 2.575 30 S HA 0.126 4.594 4.470 -0.002 0.000 0.215 30 S C 0.624 175.315 174.600 0.153 0.000 0.966 30 S CA -0.351 57.916 58.200 0.111 0.000 0.911 30 S CB -0.133 63.107 63.200 0.066 0.000 0.780 30 S HN -0.040 nan 8.310 nan 0.000 0.514 31 T N 3.075 117.767 114.554 0.229 0.000 2.869 31 T HA 0.358 4.706 4.350 -0.002 0.000 0.295 31 T C -0.132 174.724 174.700 0.259 0.000 0.987 31 T CA -0.181 62.045 62.100 0.210 0.000 1.109 31 T CB 1.231 70.221 68.868 0.202 0.000 0.932 31 T HN 0.197 nan 8.240 nan 0.000 0.518 32 S N 3.052 118.856 115.700 0.173 0.000 2.465 32 S HA 0.393 4.862 4.470 -0.002 0.000 0.279 32 S C 0.067 174.761 174.600 0.156 0.000 1.201 32 S CA -0.576 57.723 58.200 0.166 0.000 1.053 32 S CB -0.121 63.139 63.200 0.100 0.000 0.953 32 S HN 0.481 nan 8.310 nan 0.000 0.488 33 I N 3.847 124.529 120.570 0.188 0.000 2.382 33 I HA 0.324 4.492 4.170 -0.002 0.000 0.285 33 I C 0.149 176.316 176.117 0.083 0.000 1.007 33 I CA -0.439 60.922 61.300 0.102 0.000 1.142 33 I CB 1.229 39.231 38.000 0.004 0.000 1.289 33 I HN 0.481 nan 8.210 nan 0.000 0.453 34 N N 5.323 124.098 118.700 0.125 0.000 2.273 34 N HA 0.100 4.839 4.740 -0.002 0.000 0.231 34 N C -0.384 175.216 175.510 0.149 0.000 1.134 34 N CA -0.008 53.108 53.050 0.110 0.000 0.856 34 N CB 0.199 38.744 38.487 0.097 0.000 1.068 34 N HN 0.641 nan 8.380 nan 0.000 0.510 35 H N -2.223 116.843 119.070 -0.008 0.000 2.949 35 H HA 0.329 4.893 4.556 0.013 0.000 0.356 35 H C -1.325 173.989 175.328 -0.025 0.000 1.212 35 H CA -0.679 55.358 56.048 -0.018 0.000 1.136 35 H CB 0.902 30.643 29.762 -0.036 0.000 1.869 35 H HN -0.228 nan 8.280 nan 0.000 0.556 36 D N 1.105 121.485 120.400 -0.034 0.000 2.338 36 D HA 0.326 4.965 4.640 -0.002 0.000 0.255 36 D C -0.831 175.366 176.300 -0.172 0.000 1.237 36 D CA 0.109 54.053 54.000 -0.094 0.000 0.883 36 D CB 0.118 40.920 40.800 0.003 0.000 1.087 36 D HN 0.449 nan 8.370 nan 0.000 0.485 37 V N 3.794 123.529 119.914 -0.299 0.000 2.851 37 V HA 0.369 4.488 4.120 -0.002 0.000 0.307 37 V C -1.552 174.380 176.094 -0.270 0.000 1.129 37 V CA -0.809 61.316 62.300 -0.290 0.000 0.932 37 V CB 2.160 33.710 31.823 -0.454 0.000 1.024 37 V HN 0.495 nan 8.190 nan 0.000 0.426 38 Q N 4.963 124.632 119.800 -0.218 0.000 2.322 38 Q HA 0.516 4.855 4.340 -0.002 0.000 0.256 38 Q C -0.853 174.884 176.000 -0.438 0.000 0.960 38 Q CA -0.002 55.632 55.803 -0.282 0.000 0.934 38 Q CB 0.830 29.468 28.738 -0.166 0.000 1.200 38 Q HN 0.904 nan 8.270 nan 0.000 0.435 39 C N 3.358 122.262 119.300 -0.659 0.000 2.370 39 C HA 0.820 5.279 4.460 -0.002 0.000 0.354 39 C C -0.390 174.141 174.990 -0.764 0.000 1.218 39 C CA -0.741 57.736 59.018 -0.900 0.000 2.154 39 C CB 0.687 27.297 27.740 -1.884 0.000 2.391 39 C HN 0.674 nan 8.230 nan 0.000 0.540 40 V N 2.936 122.530 119.914 -0.534 0.000 2.709 40 V HA 0.524 4.643 4.120 -0.002 0.000 0.308 40 V C -0.660 175.255 176.094 -0.299 0.000 1.062 40 V CA -0.479 61.554 62.300 -0.445 0.000 0.901 40 V CB 1.928 33.446 31.823 -0.508 0.000 1.003 40 V HN 0.643 nan 8.190 nan 0.000 0.425 41 V N 3.511 123.258 119.914 -0.278 0.000 2.326 41 V HA 0.719 4.838 4.120 -0.002 0.000 0.281 41 V C 0.391 176.250 176.094 -0.392 0.000 1.015 41 V CA -0.486 61.525 62.300 -0.482 0.000 0.823 41 V CB 1.434 32.877 31.823 -0.633 0.000 1.009 41 V HN 1.005 nan 8.190 nan 0.000 0.436 42 A N 4.454 127.058 122.820 -0.360 0.000 2.301 42 A HA 0.914 5.233 4.320 -0.002 0.000 0.298 42 A C 0.293 177.787 177.584 -0.150 0.000 1.185 42 A CA 0.013 51.943 52.037 -0.180 0.000 0.830 42 A CB 0.923 19.856 19.000 -0.112 0.000 1.112 42 A HN 1.133 nan 8.150 nan 0.000 0.508 43 S N 0.809 116.494 115.700 -0.024 0.000 2.656 43 S HA 0.794 5.262 4.470 -0.002 0.000 0.273 43 S C 0.004 174.644 174.600 0.067 0.000 1.168 43 S CA 0.039 58.298 58.200 0.098 0.000 0.817 43 S CB 0.836 64.192 63.200 0.260 0.000 1.146 43 S HN 1.539 nan 8.310 nan 0.000 0.475 44 T N -0.866 113.715 114.554 0.045 0.000 2.833 44 T HA 0.456 4.805 4.350 -0.002 0.000 0.292 44 T C 1.293 175.928 174.700 -0.107 0.000 1.031 44 T CA -0.166 61.906 62.100 -0.047 0.000 0.937 44 T CB -0.388 68.374 68.868 -0.177 0.000 1.256 44 T HN 1.107 nan 8.240 nan 0.000 0.551 45 F N 0.481 120.398 119.950 -0.055 0.000 2.307 45 F HA -0.009 4.517 4.527 -0.001 0.000 0.301 45 F C 2.102 177.843 175.800 -0.098 0.000 1.076 45 F CA 0.673 58.616 58.000 -0.096 0.000 1.383 45 F CB -1.937 36.982 39.000 -0.135 0.000 1.055 45 F HN 0.326 nan 8.300 nan 0.000 0.526 46 V N -0.372 118.947 119.914 -0.991 0.000 2.380 46 V HA -0.304 3.815 4.120 -0.002 0.000 0.251 46 V C 1.579 177.345 176.094 -0.547 0.000 1.063 46 V CA 2.528 64.323 62.300 -0.843 0.000 1.055 46 V CB -1.437 29.757 31.823 -1.048 0.000 0.657 46 V HN 0.556 nan 8.190 nan 0.000 0.455 47 H N -1.409 117.638 119.070 -0.038 0.000 2.893 47 H HA 0.454 5.010 4.556 -0.001 0.000 0.270 47 H C 1.837 177.244 175.328 0.132 0.000 1.095 47 H CA 0.024 56.127 56.048 0.092 0.000 1.186 47 H CB 0.491 30.393 29.762 0.233 0.000 1.562 47 H HN 0.269 nan 8.280 nan 0.000 0.536 48 L N 0.274 121.623 121.223 0.211 0.000 2.156 48 L HA -0.036 4.302 4.340 -0.002 0.000 0.208 48 L C 2.509 179.593 176.870 0.357 0.000 1.095 48 L CA 0.899 55.898 54.840 0.264 0.000 0.770 48 L CB -0.175 42.031 42.059 0.244 0.000 0.914 48 L HN 0.384 nan 8.230 nan 0.000 0.439 49 A N -0.573 122.463 122.820 0.359 0.000 1.933 49 A HA -0.244 4.075 4.320 -0.002 0.000 0.218 49 A C 2.323 180.023 177.584 0.192 0.000 1.175 49 A CA 1.523 53.770 52.037 0.350 0.000 0.628 49 A CB -0.410 18.781 19.000 0.317 0.000 0.814 49 A HN 0.317 nan 8.150 nan 0.000 0.444 50 M N 0.059 119.764 119.600 0.176 0.000 2.099 50 M HA -0.149 4.330 4.480 -0.002 0.000 0.262 50 M C 2.477 178.850 176.300 0.122 0.000 1.067 50 M CA 2.238 57.620 55.300 0.136 0.000 1.124 50 M CB -0.584 32.109 32.600 0.156 0.000 1.353 50 M HN 0.718 nan 8.290 nan 0.000 0.410 51 T N -1.856 112.788 114.554 0.151 0.000 2.821 51 T HA -0.188 4.161 4.350 -0.002 0.000 0.267 51 T C 1.753 176.495 174.700 0.071 0.000 1.046 51 T CA 1.474 63.632 62.100 0.096 0.000 1.139 51 T CB -0.435 68.472 68.868 0.065 0.000 0.871 51 T HN 0.380 nan 8.240 nan 0.000 0.454 52 K N 0.898 121.352 120.400 0.090 0.000 2.032 52 K HA -0.178 4.141 4.320 -0.002 0.000 0.209 52 K C 2.579 179.185 176.600 0.010 0.000 1.048 52 K CA 1.606 57.916 56.287 0.039 0.000 0.927 52 K CB -0.113 32.382 32.500 -0.009 0.000 0.712 52 K HN 0.368 nan 8.250 nan 0.000 0.441 53 E N 0.492 120.703 120.200 0.019 0.000 2.086 53 E HA -0.132 4.216 4.350 -0.002 0.000 0.190 53 E C 2.003 178.610 176.600 0.012 0.000 0.975 53 E CA 0.933 57.336 56.400 0.006 0.000 0.813 53 E CB 0.123 29.830 29.700 0.012 0.000 0.768 53 E HN 0.254 nan 8.360 nan 0.000 0.457 54 R N -0.127 120.387 120.500 0.023 0.000 2.189 54 R HA 0.073 4.412 4.340 -0.002 0.000 0.203 54 R C 0.538 176.840 176.300 0.003 0.000 1.012 54 R CA -0.144 55.964 56.100 0.014 0.000 1.015 54 R CB 0.133 30.445 30.300 0.021 0.000 0.938 54 R HN 0.010 nan 8.270 nan 0.000 0.472 55 L N 2.150 123.377 121.223 0.007 0.000 2.363 55 L HA 0.105 4.444 4.340 -0.002 0.000 0.286 55 L C 0.476 177.353 176.870 0.011 0.000 1.106 55 L CA 0.418 55.248 54.840 -0.016 0.000 0.859 55 L CB 1.349 43.395 42.059 -0.021 0.000 1.223 55 L HN 0.110 nan 8.230 nan 0.000 0.446 56 S N 2.131 117.841 115.700 0.015 0.000 2.559 56 S HA 0.116 4.584 4.470 -0.002 0.000 0.226 56 S C 0.799 175.438 174.600 0.066 0.000 1.000 56 S CA -0.250 57.968 58.200 0.031 0.000 0.948 56 S CB -0.427 62.776 63.200 0.005 0.000 0.870 56 S HN 0.711 nan 8.310 nan 0.000 0.497 57 H N 4.206 123.279 119.070 0.005 0.000 2.964 57 H HA 0.168 4.723 4.556 -0.002 0.000 0.328 57 H C -1.633 173.780 175.328 0.142 0.000 1.030 57 H CA -0.741 55.356 56.048 0.082 0.000 1.445 57 H CB 1.352 31.177 29.762 0.106 0.000 1.449 57 H HN 0.120 nan 8.280 nan 0.000 0.581 58 P HA -0.098 nan 4.420 nan 0.000 0.222 58 P C 0.535 177.980 177.300 0.242 0.000 1.147 58 P CA 1.254 64.432 63.100 0.130 0.000 0.790 58 P CB 0.321 32.027 31.700 0.010 0.000 0.780 59 K N -1.451 119.256 120.400 0.512 0.000 2.417 59 K HA 0.148 4.466 4.320 -0.002 0.000 0.196 59 K C 0.063 176.607 176.600 -0.094 0.000 1.023 59 K CA 0.044 56.404 56.287 0.121 0.000 1.122 59 K CB -0.004 32.478 32.500 -0.031 0.000 0.850 59 K HN 0.174 nan 8.250 nan 0.000 0.521 60 F N 0.853 120.789 119.950 -0.022 0.000 2.480 60 F HA 0.257 4.782 4.527 -0.004 0.000 0.329 60 F C 0.258 175.977 175.800 -0.135 0.000 1.091 60 F CA -1.198 56.728 58.000 -0.123 0.000 0.972 60 F CB 1.522 40.478 39.000 -0.074 0.000 1.150 60 F HN -0.293 nan 8.300 nan 0.000 0.467 61 V N 1.795 121.646 119.914 -0.105 0.000 3.001 61 V HA 0.696 4.815 4.120 -0.002 0.000 0.314 61 V C -0.404 175.599 176.094 -0.151 0.000 1.099 61 V CA -1.173 61.033 62.300 -0.157 0.000 0.989 61 V CB 1.823 33.409 31.823 -0.396 0.000 1.040 61 V HN 0.740 nan 8.190 nan 0.000 0.434 62 I N 0.497 121.036 120.570 -0.053 0.000 2.783 62 I HA 0.999 5.167 4.170 -0.002 0.000 0.312 62 I C -0.006 176.139 176.117 0.047 0.000 0.988 62 I CA -0.603 60.686 61.300 -0.017 0.000 1.182 62 I CB 1.684 39.720 38.000 0.059 0.000 1.368 62 I HN 1.093 nan 8.210 nan 0.000 0.511 63 A N 2.982 125.837 122.820 0.058 0.000 2.549 63 A HA 0.843 5.162 4.320 -0.002 0.000 0.297 63 A C -0.702 176.953 177.584 0.119 0.000 1.061 63 A CA -0.521 51.612 52.037 0.161 0.000 0.690 63 A CB 1.390 20.479 19.000 0.149 0.000 1.287 63 A HN 1.167 nan 8.150 nan 0.000 0.402 64 A N 0.310 123.222 122.820 0.154 0.000 2.293 64 A HA 0.589 4.908 4.320 -0.002 0.000 0.302 64 A C 0.535 178.133 177.584 0.023 0.000 1.119 64 A CA -0.428 51.660 52.037 0.087 0.000 0.823 64 A CB 0.474 19.529 19.000 0.092 0.000 1.097 64 A HN 0.786 nan 8.150 nan 0.000 0.491 65 Q N -0.122 119.673 119.800 -0.008 0.000 2.424 65 Q HA 0.058 4.397 4.340 -0.002 0.000 0.204 65 Q C -0.304 175.654 176.000 -0.070 0.000 0.933 65 Q CA 0.617 56.389 55.803 -0.051 0.000 0.929 65 Q CB 0.137 28.840 28.738 -0.059 0.000 1.037 65 Q HN 0.743 nan 8.270 nan 0.000 0.511 66 N N -1.119 117.536 118.700 -0.075 0.000 3.171 66 N HA 0.357 5.096 4.740 -0.002 0.000 0.239 66 N C -2.233 173.208 175.510 -0.115 0.000 1.275 66 N CA -0.147 52.839 53.050 -0.108 0.000 0.920 66 N CB 1.252 39.665 38.487 -0.124 0.000 1.554 66 N HN -0.040 nan 8.380 nan 0.000 0.504 67 A N 0.712 123.447 122.820 -0.141 0.000 2.375 67 A HA 0.632 4.951 4.320 -0.002 0.000 0.291 67 A C 0.771 178.284 177.584 -0.119 0.000 1.160 67 A CA -0.135 51.822 52.037 -0.134 0.000 0.747 67 A CB 0.676 19.563 19.000 -0.189 0.000 1.170 67 A HN 0.789 nan 8.150 nan 0.000 0.458 68 G N 1.579 110.318 108.800 -0.102 0.000 2.712 68 G HA2 0.294 4.253 3.960 -0.002 0.000 0.212 68 G HA3 0.294 4.253 3.960 -0.002 0.000 0.212 68 G C 0.339 175.193 174.900 -0.076 0.000 1.142 68 G CA 0.844 45.886 45.100 -0.098 0.000 0.789 68 G HN 1.023 nan 8.290 nan 0.000 0.535 69 N N -3.212 115.447 118.700 -0.068 0.000 3.261 69 N HA 0.443 5.182 4.740 -0.002 0.000 0.248 69 N C 0.729 176.214 175.510 -0.043 0.000 1.498 69 N CA -0.040 52.980 53.050 -0.051 0.000 0.884 69 N CB 0.539 39.002 38.487 -0.041 0.000 1.428 69 N HN -0.057 nan 8.380 nan 0.000 0.517 70 A N -0.404 122.399 122.820 -0.028 0.000 1.933 70 A HA -0.147 4.172 4.320 -0.002 0.000 0.218 70 A C 1.194 178.777 177.584 -0.001 0.000 1.175 70 A CA 1.961 53.990 52.037 -0.013 0.000 0.628 70 A CB -0.959 18.037 19.000 -0.007 0.000 0.814 70 A HN 0.709 nan 8.150 nan 0.000 0.444 71 D N 0.402 120.798 120.400 -0.007 0.000 2.144 71 D HA 0.041 4.680 4.640 -0.002 0.000 0.199 71 D C 1.416 177.718 176.300 0.004 0.000 0.984 71 D CA 1.210 55.210 54.000 -0.000 0.000 0.834 71 D CB -0.555 40.239 40.800 -0.010 0.000 0.955 71 D HN 0.482 nan 8.370 nan 0.000 0.465 81 A N 0.597 123.493 122.820 0.128 0.000 1.898 81 A HA -0.171 4.148 4.320 -0.002 0.000 0.216 81 A C 2.281 179.937 177.584 0.121 0.000 1.181 81 A CA 2.297 54.406 52.037 0.121 0.000 0.620 81 A CB -0.511 18.530 19.000 0.068 0.000 0.819 81 A HN 0.570 nan 8.150 nan 0.000 0.442 82 S N -0.012 115.747 115.700 0.097 0.000 2.383 82 S HA -0.061 4.408 4.470 -0.002 0.000 0.227 82 S C 1.906 176.599 174.600 0.155 0.000 1.026 82 S CA 1.312 59.569 58.200 0.096 0.000 0.981 82 S CB -0.722 62.504 63.200 0.043 0.000 0.818 82 S HN 0.419 nan 8.310 nan 0.000 0.472 83 L N 0.972 122.303 121.223 0.180 0.000 2.017 83 L HA -0.078 4.261 4.340 -0.002 0.000 0.208 83 L C 2.885 179.947 176.870 0.319 0.000 1.073 83 L CA 1.704 56.705 54.840 0.268 0.000 0.745 83 L CB -0.467 41.773 42.059 0.302 0.000 0.894 83 L HN 0.307 nan 8.230 nan 0.000 0.432 84 K N 0.477 121.044 120.400 0.279 0.000 2.057 84 K HA -0.240 4.079 4.320 -0.002 0.000 0.207 84 K C 1.687 178.307 176.600 0.033 0.000 1.049 84 K CA 1.861 58.139 56.287 -0.014 0.000 0.931 84 K CB -0.331 32.098 32.500 -0.118 0.000 0.714 84 K HN 0.133 nan 8.250 nan 0.000 0.440 85 D N -1.056 119.400 120.400 0.093 0.000 2.219 85 D HA -0.135 4.504 4.640 -0.002 0.000 0.205 85 D C 1.417 177.789 176.300 0.120 0.000 0.970 85 D CA 0.593 54.640 54.000 0.078 0.000 0.851 85 D CB -0.129 40.720 40.800 0.081 0.000 0.943 85 D HN 0.271 nan 8.370 nan 0.000 0.488 86 F N -0.088 119.880 119.950 0.030 0.000 2.451 86 F HA 0.104 4.630 4.527 -0.003 0.000 0.299 86 F C 1.721 177.540 175.800 0.032 0.000 1.101 86 F CA 1.501 59.524 58.000 0.038 0.000 1.436 86 F CB 0.260 39.296 39.000 0.061 0.000 1.074 86 F HN 0.082 nan 8.300 nan 0.000 0.553 87 G N -0.014 108.813 108.800 0.044 0.000 2.159 87 G HA2 -0.167 3.791 3.960 -0.002 0.000 0.170 87 G HA3 -0.167 3.791 3.960 -0.002 0.000 0.170 87 G C -0.331 174.604 174.900 0.058 0.000 1.007 87 G CA -0.033 45.045 45.100 -0.037 0.000 0.672 87 G HN 0.249 nan 8.290 nan 0.000 0.507 88 V N 1.562 121.577 119.914 0.167 0.000 2.461 88 V HA 0.410 4.529 4.120 -0.002 0.000 0.275 88 V C 0.718 176.834 176.094 0.037 0.000 1.047 88 V CA -0.304 62.125 62.300 0.215 0.000 0.955 88 V CB 1.541 33.591 31.823 0.378 0.000 0.988 88 V HN 0.289 nan 8.190 nan 0.000 0.471 89 N N 2.615 121.384 118.700 0.114 0.000 2.171 89 N HA 0.120 4.859 4.740 -0.002 0.000 0.212 89 N C -0.611 175.020 175.510 0.202 0.000 1.184 89 N CA 0.141 53.170 53.050 -0.035 0.000 0.888 89 N CB 0.762 39.298 38.487 0.082 0.000 1.038 89 N HN 0.643 nan 8.380 nan 0.000 0.517 90 W N 0.755 122.196 121.300 0.235 0.000 2.844 90 W HA 0.663 5.323 4.660 -0.001 0.000 0.340 90 W C -0.458 176.225 176.519 0.272 0.000 1.093 90 W CA -0.544 56.949 57.345 0.247 0.000 1.212 90 W CB 1.466 30.989 29.460 0.105 0.000 1.422 90 W HN -0.318 nan 8.180 nan 0.000 0.515 91 I N 1.548 122.315 120.570 0.327 0.000 2.841 91 I HA 0.514 4.683 4.170 -0.002 0.000 0.298 91 I C -1.518 174.637 176.117 0.063 0.000 1.304 91 I CA -1.035 60.322 61.300 0.096 0.000 1.019 91 I CB 1.758 39.618 38.000 -0.233 0.000 1.282 91 I HN 0.058 nan 8.210 nan 0.000 0.432 92 V N 7.316 127.247 119.914 0.028 0.000 2.407 92 V HA 0.496 4.615 4.120 -0.002 0.000 0.278 92 V C -0.157 175.926 176.094 -0.018 0.000 1.037 92 V CA -0.296 62.018 62.300 0.022 0.000 0.900 92 V CB 1.206 33.030 31.823 0.002 0.000 0.983 92 V HN 0.448 nan 8.190 nan 0.000 0.459 93 L N 3.266 124.485 121.223 -0.006 0.000 2.354 93 L HA 0.772 5.111 4.340 -0.002 0.000 0.264 93 L C 1.064 177.943 176.870 0.015 0.000 1.008 93 L CA -0.353 54.472 54.840 -0.025 0.000 0.819 93 L CB 2.013 44.027 42.059 -0.074 0.000 1.339 93 L HN 0.797 nan 8.230 nan 0.000 0.420 94 G N -0.183 108.624 108.800 0.013 0.000 2.162 94 G HA2 -0.266 3.693 3.960 -0.002 0.000 0.260 94 G HA3 -0.266 3.693 3.960 -0.002 0.000 0.260 94 G C 0.341 175.275 174.900 0.056 0.000 0.976 94 G CA 0.207 45.322 45.100 0.025 0.000 0.655 94 G HN 0.778 nan 8.290 nan 0.000 0.533 95 H N 1.222 120.282 119.070 -0.016 0.000 2.852 95 H HA 0.273 4.827 4.556 -0.003 0.000 0.362 95 H C 2.217 177.548 175.328 0.004 0.000 1.122 95 H CA 1.091 57.135 56.048 -0.007 0.000 1.419 95 H CB 0.985 30.738 29.762 -0.015 0.000 1.401 95 H HN 0.406 nan 8.280 nan 0.000 0.609 96 S N 3.127 118.597 115.700 -0.384 0.000 2.380 96 S HA -0.306 4.163 4.470 -0.002 0.000 0.229 96 S C 1.745 176.246 174.600 -0.165 0.000 1.050 96 S CA 1.731 59.891 58.200 -0.067 0.000 1.100 96 S CB -0.439 62.788 63.200 0.046 0.000 0.984 96 S HN 0.863 nan 8.310 nan 0.000 0.434 97 E N 2.022 122.042 120.200 -0.299 0.000 2.204 97 E HA -0.166 4.183 4.350 -0.002 0.000 0.195 97 E C 2.064 178.503 176.600 -0.268 0.000 0.990 97 E CA 0.760 56.702 56.400 -0.763 0.000 0.821 97 E CB -0.512 28.896 29.700 -0.487 0.000 0.750 97 E HN 0.484 nan 8.360 nan 0.000 0.477 98 R N 0.792 121.295 120.500 0.004 0.000 2.096 98 R HA 0.002 4.341 4.340 -0.002 0.000 0.235 98 R C 2.485 178.829 176.300 0.074 0.000 1.127 98 R CA 1.251 57.417 56.100 0.110 0.000 0.968 98 R CB -0.364 29.954 30.300 0.029 0.000 0.861 98 R HN 0.301 nan 8.270 nan 0.000 0.440 99 R N -0.307 120.205 120.500 0.020 0.000 2.055 99 R HA -0.046 4.293 4.340 -0.002 0.000 0.226 99 R C 2.301 178.677 176.300 0.126 0.000 1.135 99 R CA 1.515 57.661 56.100 0.077 0.000 0.959 99 R CB -0.257 30.111 30.300 0.114 0.000 0.854 99 R HN 0.432 nan 8.270 nan 0.000 0.431 100 W N -0.920 120.439 121.300 0.097 0.000 2.704 100 W HA 0.068 4.726 4.660 -0.003 0.000 0.266 100 W C 1.125 177.696 176.519 0.086 0.000 1.266 100 W CA 0.030 57.421 57.345 0.077 0.000 1.377 100 W CB -0.489 29.012 29.460 0.069 0.000 1.082 100 W HN 0.023 nan 8.180 nan 0.000 0.608 101 Y N 0.176 120.191 120.300 -0.474 0.000 2.396 101 Y HA 0.047 4.596 4.550 -0.002 0.000 0.292 101 Y C 1.939 177.609 175.900 -0.383 0.000 1.128 101 Y CA 1.316 59.121 58.100 -0.492 0.000 1.194 101 Y CB -0.748 37.110 38.460 -1.003 0.000 1.124 101 Y HN -0.245 nan 8.280 nan 0.000 0.543 102 Y N -0.231 120.035 120.300 -0.057 0.000 2.511 102 Y HA 0.261 4.810 4.550 -0.003 0.000 0.279 102 Y C 1.891 177.760 175.900 -0.053 0.000 1.157 102 Y CA 0.591 58.663 58.100 -0.047 0.000 1.300 102 Y CB 0.194 38.644 38.460 -0.017 0.000 1.052 102 Y HN 0.247 nan 8.280 nan 0.000 0.529 103 G N 0.433 109.280 108.800 0.078 0.000 2.143 103 G HA2 -0.281 3.678 3.960 -0.002 0.000 0.249 103 G HA3 -0.281 3.678 3.960 -0.002 0.000 0.249 103 G C -0.103 174.833 174.900 0.060 0.000 0.981 103 G CA -0.112 45.022 45.100 0.056 0.000 0.665 103 G HN 0.394 nan 8.290 nan 0.000 0.528 104 E N 2.014 122.254 120.200 0.067 0.000 2.415 104 E HA 0.345 4.694 4.350 -0.002 0.000 0.260 104 E C 1.362 177.985 176.600 0.038 0.000 1.016 104 E CA 0.614 57.038 56.400 0.040 0.000 0.924 104 E CB 0.479 30.194 29.700 0.024 0.000 0.961 104 E HN 0.528 nan 8.360 nan 0.000 0.459 105 T N 1.002 115.573 114.554 0.027 0.000 2.754 105 T HA 0.068 4.417 4.350 -0.002 0.000 0.286 105 T C 1.121 175.832 174.700 0.019 0.000 0.997 105 T CA -0.781 61.335 62.100 0.027 0.000 0.982 105 T CB 0.664 69.544 68.868 0.021 0.000 1.027 105 T HN 0.256 nan 8.240 nan 0.000 0.529 106 N N 0.718 119.429 118.700 0.018 0.000 2.149 106 N HA -0.104 4.634 4.740 -0.002 0.000 0.188 106 N C 1.710 177.221 175.510 0.002 0.000 1.019 106 N CA 1.349 54.405 53.050 0.009 0.000 0.857 106 N CB -0.475 38.016 38.487 0.007 0.000 0.997 106 N HN 0.684 nan 8.380 nan 0.000 0.426 107 E N 0.393 120.596 120.200 0.005 0.000 2.112 107 E HA 0.098 4.447 4.350 -0.002 0.000 0.190 107 E C 2.064 178.660 176.600 -0.007 0.000 0.979 107 E CA 0.214 56.614 56.400 0.002 0.000 0.814 107 E CB -0.132 29.572 29.700 0.007 0.000 0.762 107 E HN 0.349 nan 8.360 nan 0.000 0.460 108 I N -0.017 120.549 120.570 -0.006 0.000 2.179 108 I HA -0.265 3.903 4.170 -0.002 0.000 0.242 108 I C 1.987 178.089 176.117 -0.025 0.000 1.088 108 I CA 0.777 62.069 61.300 -0.014 0.000 1.357 108 I CB -0.190 37.805 38.000 -0.008 0.000 1.051 108 I HN 0.012 nan 8.210 nan 0.000 0.409 109 V N 1.029 120.931 119.914 -0.020 0.000 2.295 109 V HA -0.323 3.796 4.120 -0.002 0.000 0.246 109 V C 2.727 178.795 176.094 -0.044 0.000 1.049 109 V CA 2.055 64.337 62.300 -0.030 0.000 1.024 109 V CB -1.091 30.721 31.823 -0.017 0.000 0.648 109 V HN 0.509 nan 8.190 nan 0.000 0.447 110 A N -0.098 122.701 122.820 -0.036 0.000 1.908 110 A HA -0.285 4.034 4.320 -0.002 0.000 0.218 110 A C 1.999 179.551 177.584 -0.054 0.000 1.181 110 A CA 2.230 54.239 52.037 -0.046 0.000 0.627 110 A CB -0.678 18.307 19.000 -0.024 0.000 0.818 110 A HN 0.550 nan 8.150 nan 0.000 0.445 111 D N -0.486 119.889 120.400 -0.041 0.000 2.144 111 D HA -0.083 4.556 4.640 -0.002 0.000 0.200 111 D C 1.944 178.209 176.300 -0.059 0.000 0.978 111 D CA 1.202 55.176 54.000 -0.043 0.000 0.833 111 D CB -0.234 40.547 40.800 -0.031 0.000 0.961 111 D HN 0.497 nan 8.370 nan 0.000 0.470 112 K N 0.302 120.662 120.400 -0.067 0.000 2.097 112 K HA -0.062 4.257 4.320 -0.002 0.000 0.206 112 K C 2.143 178.676 176.600 -0.112 0.000 1.049 112 K CA 0.476 56.709 56.287 -0.090 0.000 0.933 112 K CB 0.004 32.449 32.500 -0.093 0.000 0.717 112 K HN -0.014 nan 8.250 nan 0.000 0.442 113 V N 1.406 121.255 119.914 -0.107 0.000 2.261 113 V HA -0.284 3.835 4.120 -0.002 0.000 0.246 113 V C 2.362 178.380 176.094 -0.128 0.000 1.047 113 V CA 2.159 64.381 62.300 -0.130 0.000 1.015 113 V CB -0.695 31.044 31.823 -0.140 0.000 0.642 113 V HN 0.371 nan 8.190 nan 0.000 0.446 114 A N -0.157 122.597 122.820 -0.111 0.000 1.902 114 A HA -0.104 4.214 4.320 -0.002 0.000 0.217 114 A C 2.405 179.949 177.584 -0.066 0.000 1.181 114 A CA 2.100 54.080 52.037 -0.095 0.000 0.623 114 A CB -0.783 18.172 19.000 -0.074 0.000 0.818 114 A HN 0.582 nan 8.150 nan 0.000 0.443 115 A N -0.195 122.589 122.820 -0.061 0.000 1.933 115 A HA 0.186 4.505 4.320 -0.002 0.000 0.218 115 A C 2.486 180.055 177.584 -0.024 0.000 1.175 115 A CA 1.989 54.002 52.037 -0.039 0.000 0.628 115 A CB -0.942 18.030 19.000 -0.046 0.000 0.814 115 A HN 1.021 nan 8.150 nan 0.000 0.444 116 A N -0.503 122.272 122.820 -0.075 0.000 1.902 116 A HA 0.006 4.325 4.320 -0.002 0.000 0.217 116 A C 2.215 179.860 177.584 0.101 0.000 1.181 116 A CA 1.738 53.739 52.037 -0.059 0.000 0.623 116 A CB -0.943 17.888 19.000 -0.281 0.000 0.818 116 A HN 0.384 nan 8.150 nan 0.000 0.443 117 V N -0.036 119.876 119.914 -0.004 0.000 2.332 117 V HA -0.276 3.843 4.120 -0.002 0.000 0.248 117 V C 3.039 179.137 176.094 0.008 0.000 1.055 117 V CA 1.985 64.275 62.300 -0.016 0.000 1.038 117 V CB -1.243 30.526 31.823 -0.090 0.000 0.651 117 V HN 0.614 nan 8.190 nan 0.000 0.450 118 A N -0.925 121.898 122.820 0.006 0.000 1.972 118 A HA -0.203 4.116 4.320 -0.002 0.000 0.219 118 A C 2.422 180.027 177.584 0.036 0.000 1.169 118 A CA 1.989 54.032 52.037 0.010 0.000 0.635 118 A CB -0.560 18.442 19.000 0.003 0.000 0.810 118 A HN 0.483 nan 8.150 nan 0.000 0.446 119 S N -1.588 114.170 115.700 0.097 0.000 2.603 119 S HA 0.317 4.786 4.470 -0.002 0.000 0.220 119 S C 1.226 175.855 174.600 0.048 0.000 0.967 119 S CA 1.226 59.504 58.200 0.129 0.000 0.920 119 S CB -0.472 62.895 63.200 0.278 0.000 0.773 119 S HN 1.799 nan 8.310 nan 0.000 0.529 120 G N 0.293 109.105 108.800 0.021 0.000 2.130 120 G HA2 -0.204 3.755 3.960 -0.002 0.000 0.216 120 G HA3 -0.204 3.755 3.960 -0.002 0.000 0.216 120 G C -0.121 174.658 174.900 -0.201 0.000 0.999 120 G CA -0.206 44.834 45.100 -0.101 0.000 0.686 120 G HN 0.427 nan 8.290 nan 0.000 0.515 121 F N 0.568 120.451 119.950 -0.111 0.000 2.371 121 F HA 0.715 5.240 4.527 -0.003 0.000 0.329 121 F C 1.130 176.753 175.800 -0.296 0.000 1.107 121 F CA -0.826 57.074 58.000 -0.166 0.000 1.137 121 F CB 0.893 39.821 39.000 -0.120 0.000 1.214 121 F HN -0.084 nan 8.300 nan 0.000 0.536 122 M N 2.929 122.322 119.600 -0.345 0.000 2.185 122 M HA 0.303 4.781 4.480 -0.002 0.000 0.357 122 M C -0.780 175.250 176.300 -0.451 0.000 1.260 122 M CA -0.354 54.510 55.300 -0.725 0.000 1.124 122 M CB 0.900 32.358 32.600 -1.903 0.000 1.600 122 M HN 0.167 nan 8.290 nan 0.000 0.467 123 V N 5.449 125.186 119.914 -0.295 0.000 2.448 123 V HA 0.465 4.584 4.120 -0.002 0.000 0.295 123 V C 0.028 176.093 176.094 -0.049 0.000 1.025 123 V CA -0.659 61.567 62.300 -0.123 0.000 0.859 123 V CB 2.053 33.799 31.823 -0.129 0.000 0.988 123 V HN 0.681 nan 8.190 nan 0.000 0.431 124 I N 4.550 125.159 120.570 0.065 0.000 2.291 124 I HA 0.513 4.682 4.170 -0.002 0.000 0.290 124 I C 0.630 176.780 176.117 0.055 0.000 1.050 124 I CA -0.085 61.280 61.300 0.108 0.000 1.245 124 I CB 1.115 39.227 38.000 0.188 0.000 1.405 124 I HN 0.688 nan 8.210 nan 0.000 0.478 125 A N 6.512 129.350 122.820 0.030 0.000 2.260 125 A HA 0.522 4.840 4.320 -0.002 0.000 0.308 125 A C -0.338 177.267 177.584 0.035 0.000 1.254 125 A CA -0.373 51.668 52.037 0.007 0.000 0.874 125 A CB 0.317 19.296 19.000 -0.036 0.000 1.153 125 A HN 0.769 nan 8.150 nan 0.000 0.527 126 C N 3.305 122.627 119.300 0.037 0.000 2.365 126 C HA 0.752 5.211 4.460 -0.002 0.000 0.351 126 C C 0.434 175.431 174.990 0.012 0.000 1.240 126 C CA -0.417 58.618 59.018 0.029 0.000 2.062 126 C CB -0.540 27.220 27.740 0.033 0.000 2.387 126 C HN 0.775 nan 8.230 nan 0.000 0.537 127 I N 0.430 121.010 120.570 0.016 0.000 3.074 127 I HA 1.029 5.198 4.170 -0.002 0.000 0.310 127 I C -0.191 175.941 176.117 0.026 0.000 1.153 127 I CA -0.478 60.846 61.300 0.040 0.000 0.993 127 I CB 2.311 40.352 38.000 0.068 0.000 1.237 127 I HN 0.831 nan 8.210 nan 0.000 0.443 128 G N 2.226 111.063 108.800 0.061 0.000 2.358 128 G HA2 0.336 4.295 3.960 -0.002 0.000 0.303 128 G HA3 0.336 4.295 3.960 -0.002 0.000 0.303 128 G C -1.943 173.004 174.900 0.079 0.000 1.537 128 G CA -0.636 44.473 45.100 0.014 0.000 0.928 128 G HN 1.006 nan 8.290 nan 0.000 0.656 129 E N -0.140 120.144 120.200 0.140 0.000 2.227 129 E HA 0.696 5.045 4.350 -0.002 0.000 0.268 129 E C 0.486 177.208 176.600 0.203 0.000 0.990 129 E CA -0.145 56.361 56.400 0.176 0.000 0.856 129 E CB 1.369 31.213 29.700 0.240 0.000 1.159 129 E HN 0.855 nan 8.360 nan 0.000 0.401 130 T N -0.634 114.018 114.554 0.163 0.000 2.788 130 T HA 0.127 4.476 4.350 -0.002 0.000 0.280 130 T C 1.359 176.193 174.700 0.224 0.000 0.984 130 T CA -0.555 61.639 62.100 0.156 0.000 0.972 130 T CB 0.658 69.530 68.868 0.007 0.000 1.039 130 T HN 0.418 nan 8.240 nan 0.000 0.530 131 L N 1.046 122.338 121.223 0.115 0.000 1.990 131 L HA -0.139 4.200 4.340 -0.002 0.000 0.213 131 L C 2.752 179.514 176.870 -0.180 0.000 1.072 131 L CA 2.025 56.740 54.840 -0.208 0.000 0.755 131 L CB -1.284 40.678 42.059 -0.162 0.000 0.889 131 L HN 0.829 nan 8.230 nan 0.000 0.432 132 Q N -0.525 119.220 119.800 -0.092 0.000 2.119 132 Q HA -0.191 4.147 4.340 -0.002 0.000 0.201 132 Q C 2.149 178.125 176.000 -0.041 0.000 0.972 132 Q CA 1.963 57.722 55.803 -0.073 0.000 0.847 132 Q CB -0.227 28.480 28.738 -0.051 0.000 0.903 132 Q HN 0.611 nan 8.270 nan 0.000 0.433 133 E N 0.053 120.253 120.200 -0.000 0.000 2.077 133 E HA -0.225 4.124 4.350 -0.002 0.000 0.193 133 E C 1.974 178.596 176.600 0.037 0.000 0.989 133 E CA 1.031 57.450 56.400 0.032 0.000 0.800 133 E CB -0.037 29.705 29.700 0.070 0.000 0.746 133 E HN 0.098 nan 8.360 nan 0.000 0.452 134 R N 1.683 122.207 120.500 0.040 0.000 2.070 134 R HA -0.153 4.186 4.340 -0.002 0.000 0.233 134 R C 1.709 177.982 176.300 -0.044 0.000 1.137 134 R CA 1.889 58.011 56.100 0.036 0.000 0.945 134 R CB -0.253 30.050 30.300 0.005 0.000 0.845 134 R HN 0.134 nan 8.270 nan 0.000 0.430 135 E N -0.147 119.982 120.200 -0.117 0.000 2.208 135 E HA -0.077 4.271 4.350 -0.002 0.000 0.193 135 E C 1.254 177.818 176.600 -0.060 0.000 0.988 135 E CA 1.279 57.611 56.400 -0.113 0.000 0.828 135 E CB 0.060 29.667 29.700 -0.155 0.000 0.763 135 E HN 0.543 nan 8.360 nan 0.000 0.478 136 S N -0.800 114.876 115.700 -0.040 0.000 2.631 136 S HA 0.212 4.681 4.470 -0.002 0.000 0.217 136 S C 1.438 176.035 174.600 -0.005 0.000 0.958 136 S CA 0.194 58.382 58.200 -0.021 0.000 0.920 136 S CB 0.512 63.701 63.200 -0.017 0.000 0.776 136 S HN 0.324 nan 8.310 nan 0.000 0.517 137 G N 1.823 110.624 108.800 0.001 0.000 2.136 137 G HA2 -0.272 3.687 3.960 -0.002 0.000 0.242 137 G HA3 -0.272 3.687 3.960 -0.002 0.000 0.242 137 G C 0.641 175.557 174.900 0.027 0.000 0.989 137 G CA 0.213 45.322 45.100 0.015 0.000 0.682 137 G HN 0.555 nan 8.290 nan 0.000 0.522 138 R N -0.247 120.272 120.500 0.032 0.000 2.427 138 R HA 0.197 4.536 4.340 -0.002 0.000 0.262 138 R C 2.187 178.521 176.300 0.056 0.000 0.943 138 R CA 0.580 56.702 56.100 0.038 0.000 1.081 138 R CB -0.033 30.285 30.300 0.031 0.000 1.166 138 R HN 0.344 nan 8.270 nan 0.000 0.534 139 T N 1.334 115.935 114.554 0.078 0.000 2.635 139 T HA -0.255 4.094 4.350 -0.002 0.000 0.267 139 T C 2.038 176.780 174.700 0.070 0.000 1.040 139 T CA 1.936 64.103 62.100 0.111 0.000 1.156 139 T CB -0.141 68.818 68.868 0.152 0.000 0.863 139 T HN 0.392 nan 8.240 nan 0.000 0.430 140 A N 0.631 123.477 122.820 0.043 0.000 1.877 140 A HA -0.050 4.269 4.320 -0.002 0.000 0.216 140 A C 2.603 180.188 177.584 0.001 0.000 1.186 140 A CA 1.685 53.730 52.037 0.013 0.000 0.620 140 A CB -1.202 17.809 19.000 0.019 0.000 0.822 140 A HN 0.348 nan 8.150 nan 0.000 0.443 141 V N -0.342 119.581 119.914 0.015 0.000 2.343 141 V HA -0.186 3.932 4.120 -0.002 0.000 0.247 141 V C 2.424 178.516 176.094 -0.002 0.000 1.051 141 V CA 2.376 64.681 62.300 0.008 0.000 1.036 141 V CB -0.353 31.482 31.823 0.020 0.000 0.654 141 V HN 0.323 nan 8.190 nan 0.000 0.451 142 V N -0.364 119.561 119.914 0.018 0.000 2.270 142 V HA -0.183 3.936 4.120 -0.002 0.000 0.245 142 V C 2.470 178.565 176.094 0.001 0.000 1.043 142 V CA 2.179 64.493 62.300 0.022 0.000 1.014 142 V CB -0.321 31.535 31.823 0.054 0.000 0.645 142 V HN 0.446 nan 8.190 nan 0.000 0.447 143 V N -0.274 119.645 119.914 0.008 0.000 2.453 143 V HA -0.173 3.946 4.120 -0.002 0.000 0.247 143 V C 2.209 178.221 176.094 -0.136 0.000 1.048 143 V CA 1.608 63.902 62.300 -0.009 0.000 1.049 143 V CB -0.448 31.402 31.823 0.045 0.000 0.672 143 V HN 0.439 nan 8.190 nan 0.000 0.457 144 L N -0.467 120.641 121.223 -0.192 0.000 2.217 144 L HA -0.106 4.232 4.340 -0.002 0.000 0.211 144 L C 2.549 179.174 176.870 -0.408 0.000 1.107 144 L CA 1.433 56.014 54.840 -0.432 0.000 0.783 144 L CB -0.921 40.901 42.059 -0.395 0.000 0.919 144 L HN 0.327 nan 8.230 nan 0.000 0.442 145 T N -0.774 113.668 114.554 -0.187 0.000 2.821 145 T HA -0.196 4.152 4.350 -0.002 0.000 0.267 145 T C 1.910 176.541 174.700 -0.115 0.000 1.046 145 T CA 1.197 63.229 62.100 -0.114 0.000 1.139 145 T CB -0.096 68.749 68.868 -0.038 0.000 0.871 145 T HN 0.383 nan 8.240 nan 0.000 0.454 146 Q N 0.185 119.921 119.800 -0.107 0.000 2.050 146 Q HA 0.027 4.366 4.340 -0.002 0.000 0.202 146 Q C 2.333 178.263 176.000 -0.115 0.000 0.980 146 Q CA 1.224 56.982 55.803 -0.075 0.000 0.840 146 Q CB -0.255 28.463 28.738 -0.035 0.000 0.898 146 Q HN 0.469 nan 8.270 nan 0.000 0.424 147 I N 0.144 120.577 120.570 -0.227 0.000 2.546 147 I HA -0.172 3.997 4.170 -0.002 0.000 0.255 147 I C 1.995 177.943 176.117 -0.280 0.000 1.163 147 I CA 0.543 61.698 61.300 -0.240 0.000 1.457 147 I CB -0.026 37.788 38.000 -0.310 0.000 1.092 147 I HN 0.142 nan 8.210 nan 0.000 0.434 148 A N 0.670 123.235 122.820 -0.425 0.000 1.930 148 A HA -0.126 4.193 4.320 -0.002 0.000 0.217 148 A C 2.462 180.097 177.584 0.084 0.000 1.175 148 A CA 1.540 53.535 52.037 -0.071 0.000 0.627 148 A CB -0.814 18.214 19.000 0.047 0.000 0.815 148 A HN 0.514 nan 8.150 nan 0.000 0.443 149 A N 0.096 122.923 122.820 0.011 0.000 1.902 149 A HA -0.093 4.226 4.320 -0.002 0.000 0.217 149 A C 2.102 179.707 177.584 0.036 0.000 1.181 149 A CA 1.524 53.580 52.037 0.032 0.000 0.623 149 A CB -0.622 18.381 19.000 0.006 0.000 0.818 149 A HN 0.492 nan 8.150 nan 0.000 0.443 150 I N -0.161 120.419 120.570 0.016 0.000 2.163 150 I HA -0.311 3.858 4.170 -0.002 0.000 0.243 150 I C 2.948 179.088 176.117 0.039 0.000 1.085 150 I CA 1.193 62.487 61.300 -0.011 0.000 1.347 150 I CB -0.315 37.659 38.000 -0.044 0.000 1.044 150 I HN 0.357 nan 8.210 nan 0.000 0.408 151 A N 0.399 123.352 122.820 0.222 0.000 1.972 151 A HA -0.253 4.065 4.320 -0.002 0.000 0.219 151 A C 2.354 180.094 177.584 0.260 0.000 1.169 151 A CA 1.723 54.014 52.037 0.422 0.000 0.635 151 A CB -0.534 18.924 19.000 0.763 0.000 0.810 151 A HN 0.371 nan 8.150 nan 0.000 0.446 152 K N -0.419 120.095 120.400 0.190 0.000 2.211 152 K HA -0.135 4.184 4.320 -0.002 0.000 0.204 152 K C 0.871 177.518 176.600 0.078 0.000 1.047 152 K CA 1.277 57.642 56.287 0.131 0.000 0.935 152 K CB 0.034 32.595 32.500 0.102 0.000 0.728 152 K HN 0.194 nan 8.250 nan 0.000 0.452 153 K N 0.392 120.818 120.400 0.043 0.000 2.387 153 K HA 0.186 4.505 4.320 -0.002 0.000 0.198 153 K C 0.004 176.586 176.600 -0.031 0.000 1.022 153 K CA 0.130 56.417 56.287 0.000 0.000 1.128 153 K CB 0.458 32.944 32.500 -0.023 0.000 0.853 153 K HN 0.164 nan 8.250 nan 0.000 0.523 154 L N 2.011 123.220 121.223 -0.022 0.000 2.334 154 L HA 0.334 4.673 4.340 -0.002 0.000 0.276 154 L C 0.298 177.193 176.870 0.042 0.000 1.014 154 L CA -0.946 53.844 54.840 -0.083 0.000 0.815 154 L CB 1.743 43.607 42.059 -0.326 0.000 1.268 154 L HN -0.006 nan 8.230 nan 0.000 0.428 155 K N 1.304 121.721 120.400 0.028 0.000 2.090 155 K HA 0.296 4.615 4.320 -0.002 0.000 0.250 155 K C 0.478 177.188 176.600 0.183 0.000 1.004 155 K CA -0.810 55.531 56.287 0.090 0.000 0.919 155 K CB 1.622 34.152 32.500 0.051 0.000 1.045 155 K HN 0.429 nan 8.250 nan 0.000 0.471 156 K N 0.637 121.159 120.400 0.205 0.000 2.074 156 K HA -0.219 4.100 4.320 -0.002 0.000 0.209 156 K C 1.867 178.624 176.600 0.262 0.000 1.048 156 K CA 1.805 58.256 56.287 0.274 0.000 0.926 156 K CB -0.427 32.148 32.500 0.126 0.000 0.713 156 K HN 0.737 nan 8.250 nan 0.000 0.444 157 A N 1.046 123.951 122.820 0.141 0.000 2.121 157 A HA -0.134 4.184 4.320 -0.002 0.000 0.218 157 A C 1.342 178.978 177.584 0.086 0.000 1.154 157 A CA 1.632 53.729 52.037 0.100 0.000 0.679 157 A CB -0.258 18.773 19.000 0.052 0.000 0.795 157 A HN 0.360 nan 8.150 nan 0.000 0.458 158 D N -1.152 119.282 120.400 0.057 0.000 2.269 158 D HA -0.123 4.516 4.640 -0.002 0.000 0.208 158 D C 1.327 177.580 176.300 -0.078 0.000 0.963 158 D CA 0.667 54.631 54.000 -0.060 0.000 0.864 158 D CB -0.333 40.364 40.800 -0.170 0.000 0.936 158 D HN 0.743 nan 8.370 nan 0.000 0.505 159 W N 1.766 123.066 121.300 0.001 0.000 2.421 159 W HA -0.012 4.646 4.660 -0.003 0.000 0.270 159 W C 2.392 178.907 176.519 -0.008 0.000 1.233 159 W CA 0.849 58.197 57.345 0.005 0.000 1.226 159 W CB -0.312 29.159 29.460 0.019 0.000 1.121 159 W HN -0.072 nan 8.180 nan 0.000 0.579 160 A N 0.034 122.955 122.820 0.167 0.000 2.125 160 A HA -0.129 4.190 4.320 -0.002 0.000 0.219 160 A C 1.797 179.386 177.584 0.009 0.000 1.156 160 A CA 1.201 53.290 52.037 0.087 0.000 0.671 160 A CB -0.283 18.753 19.000 0.059 0.000 0.794 160 A HN 0.053 nan 8.150 nan 0.000 0.459 161 K N -0.627 119.747 120.400 -0.045 0.000 2.373 161 K HA 0.325 4.644 4.320 -0.002 0.000 0.202 161 K C -0.420 176.070 176.600 -0.182 0.000 1.025 161 K CA 0.153 56.355 56.287 -0.143 0.000 1.115 161 K CB 0.590 33.006 32.500 -0.140 0.000 0.858 161 K HN 0.264 nan 8.250 nan 0.000 0.525 162 V N 1.227 121.075 119.914 -0.109 0.000 2.715 162 V HA 0.425 4.544 4.120 -0.002 0.000 0.310 162 V C -0.336 175.770 176.094 0.020 0.000 1.054 162 V CA -0.976 61.258 62.300 -0.111 0.000 0.928 162 V CB 2.546 34.218 31.823 -0.252 0.000 1.007 162 V HN -0.235 nan 8.190 nan 0.000 0.437 163 V N 4.745 124.680 119.914 0.036 0.000 2.656 163 V HA 0.516 4.635 4.120 -0.002 0.000 0.307 163 V C -0.597 175.564 176.094 0.112 0.000 1.051 163 V CA -0.597 61.773 62.300 0.115 0.000 0.893 163 V CB 2.082 34.005 31.823 0.167 0.000 0.999 163 V HN 0.575 nan 8.190 nan 0.000 0.426 164 I N 3.565 124.216 120.570 0.135 0.000 2.353 164 I HA 0.601 4.770 4.170 -0.002 0.000 0.293 164 I C 0.469 176.643 176.117 0.095 0.000 0.992 164 I CA -0.240 61.126 61.300 0.111 0.000 1.268 164 I CB 1.574 39.648 38.000 0.124 0.000 1.387 164 I HN 0.733 nan 8.210 nan 0.000 0.478 165 A N 7.220 130.091 122.820 0.086 0.000 2.267 165 A HA 0.377 4.696 4.320 -0.002 0.000 0.315 165 A C -1.029 176.590 177.584 0.059 0.000 1.297 165 A CA -0.479 51.606 52.037 0.080 0.000 0.865 165 A CB 0.282 19.329 19.000 0.078 0.000 1.165 165 A HN 0.574 nan 8.150 nan 0.000 0.513 166 Y N 2.369 122.638 120.300 -0.052 0.000 2.383 166 Y HA 0.474 5.021 4.550 -0.004 0.000 0.344 166 Y C -0.183 175.686 175.900 -0.053 0.000 0.986 166 Y CA -0.269 57.799 58.100 -0.053 0.000 1.175 166 Y CB 0.666 39.052 38.460 -0.124 0.000 1.152 166 Y HN 0.674 nan 8.280 nan 0.000 0.511 167 E N 8.587 128.285 120.200 -0.836 0.000 2.283 167 E HA 0.261 4.610 4.350 -0.002 0.000 0.258 167 E C -2.811 173.303 176.600 -0.810 0.000 0.893 167 E CA -2.384 53.537 56.400 -0.799 0.000 0.798 167 E CB 1.575 30.987 29.700 -0.479 0.000 1.242 167 E HN 0.477 nan 8.360 nan 0.000 0.414 168 P HA -0.067 nan 4.420 nan 0.000 0.263 168 P C 0.948 177.876 177.300 -0.620 0.000 1.195 168 P CA 0.035 62.697 63.100 -0.730 0.000 0.762 168 P CB 0.798 31.815 31.700 -1.139 0.000 0.799 169 V N 4.102 123.837 119.914 -0.298 0.000 2.490 169 V HA -0.188 3.931 4.120 -0.002 0.000 0.250 169 V C 1.814 177.834 176.094 -0.123 0.000 1.061 169 V CA 1.645 63.857 62.300 -0.145 0.000 1.064 169 V CB -1.236 30.559 31.823 -0.047 0.000 0.670 169 V HN 0.742 nan 8.190 nan 0.000 0.461 170 W N 0.325 121.581 121.300 -0.074 0.000 2.825 170 W HA 0.266 4.925 4.660 -0.002 0.000 0.243 170 W C 1.714 178.224 176.519 -0.016 0.000 1.293 170 W CA 0.696 58.006 57.345 -0.058 0.000 1.403 170 W CB -0.675 28.757 29.460 -0.048 0.000 1.134 170 W HN 0.305 nan 8.180 nan 0.000 0.666 171 A N 0.857 123.391 122.820 -0.475 0.000 2.267 171 A HA 0.267 4.585 4.320 -0.002 0.000 0.213 171 A C 0.759 178.238 177.584 -0.176 0.000 1.192 171 A CA -0.196 51.621 52.037 -0.367 0.000 0.851 171 A CB -0.415 18.211 19.000 -0.624 0.000 0.881 171 A HN 0.176 nan 8.150 nan 0.000 0.494 172 I N 0.611 121.096 120.570 -0.141 0.000 2.322 172 I HA 0.367 4.535 4.170 -0.002 0.000 0.292 172 I C 1.437 177.566 176.117 0.021 0.000 1.060 172 I CA 0.708 61.973 61.300 -0.058 0.000 1.309 172 I CB 0.581 38.555 38.000 -0.042 0.000 1.415 172 I HN 0.397 nan 8.210 nan 0.000 0.492 173 G N 4.131 112.949 108.800 0.030 0.000 2.162 173 G HA2 -0.331 3.628 3.960 -0.002 0.000 0.260 173 G HA3 -0.331 3.628 3.960 -0.002 0.000 0.260 173 G C 0.764 175.694 174.900 0.050 0.000 0.976 173 G CA 0.746 45.876 45.100 0.049 0.000 0.655 173 G HN 0.686 nan 8.290 nan 0.000 0.533 174 T N -2.905 111.679 114.554 0.051 0.000 3.023 174 T HA 0.465 4.814 4.350 -0.002 0.000 0.253 174 T C 2.330 177.073 174.700 0.072 0.000 1.038 174 T CA 1.495 63.636 62.100 0.068 0.000 0.962 174 T CB 0.602 69.529 68.868 0.099 0.000 1.018 174 T HN 2.105 nan 8.240 nan 0.000 0.521 175 G N 1.923 110.760 108.800 0.062 0.000 2.184 175 G HA2 -0.264 3.695 3.960 -0.002 0.000 0.264 175 G HA3 -0.264 3.695 3.960 -0.002 0.000 0.264 175 G C -0.050 174.903 174.900 0.089 0.000 0.975 175 G CA 0.152 45.291 45.100 0.065 0.000 0.642 175 G HN 0.633 nan 8.290 nan 0.000 0.536 176 K N 0.529 121.000 120.400 0.119 0.000 2.268 176 K HA 0.572 4.891 4.320 -0.002 0.000 0.276 176 K C -0.259 176.419 176.600 0.130 0.000 1.080 176 K CA -0.493 55.907 56.287 0.187 0.000 0.910 176 K CB 2.554 35.268 32.500 0.356 0.000 1.163 176 K HN 0.128 nan 8.250 nan 0.000 0.465 177 V N 5.144 125.134 119.914 0.127 0.000 2.612 177 V HA 0.328 4.447 4.120 -0.002 0.000 0.301 177 V C -0.092 176.070 176.094 0.113 0.000 1.046 177 V CA -0.983 61.389 62.300 0.119 0.000 0.946 177 V CB 1.203 33.089 31.823 0.104 0.000 1.003 177 V HN 0.655 nan 8.190 nan 0.000 0.459 178 L N 5.008 126.273 121.223 0.071 0.000 2.483 178 L HA 0.212 4.551 4.340 -0.002 0.000 0.276 178 L C 1.052 177.898 176.870 -0.039 0.000 1.213 178 L CA 0.206 55.066 54.840 0.033 0.000 0.843 178 L CB 1.015 43.039 42.059 -0.058 0.000 1.107 178 L HN 0.920 nan 8.230 nan 0.000 0.487 179 T N -0.216 114.350 114.554 0.020 0.000 2.802 179 T HA 0.096 4.444 4.350 -0.002 0.000 0.305 179 T C -1.764 172.893 174.700 -0.072 0.000 1.053 179 T CA -1.368 60.724 62.100 -0.014 0.000 1.058 179 T CB 0.868 69.745 68.868 0.015 0.000 0.988 179 T HN 0.385 nan 8.240 nan 0.000 0.539 180 P HA -0.159 nan 4.420 nan 0.000 0.215 180 P C 1.797 179.050 177.300 -0.079 0.000 1.157 180 P CA 1.148 64.195 63.100 -0.089 0.000 0.874 180 P CB 0.024 31.693 31.700 -0.053 0.000 0.790 181 Q N -0.078 119.697 119.800 -0.041 0.000 2.084 181 Q HA -0.214 4.125 4.340 -0.002 0.000 0.202 181 Q C 2.234 178.225 176.000 -0.014 0.000 0.978 181 Q CA 1.847 57.634 55.803 -0.026 0.000 0.844 181 Q CB -0.871 27.863 28.738 -0.007 0.000 0.898 181 Q HN 0.297 nan 8.270 nan 0.000 0.426 182 Q N -0.897 118.906 119.800 0.006 0.000 2.084 182 Q HA -0.103 4.236 4.340 -0.002 0.000 0.202 182 Q C 2.034 178.057 176.000 0.039 0.000 0.978 182 Q CA 1.386 57.220 55.803 0.051 0.000 0.844 182 Q CB -0.263 28.542 28.738 0.111 0.000 0.898 182 Q HN 0.507 nan 8.270 nan 0.000 0.426 183 A N 0.727 123.515 122.820 -0.054 0.000 1.898 183 A HA -0.260 4.059 4.320 -0.002 0.000 0.216 183 A C 2.039 179.552 177.584 -0.117 0.000 1.181 183 A CA 1.674 53.649 52.037 -0.104 0.000 0.620 183 A CB -0.527 18.226 19.000 -0.411 0.000 0.819 183 A HN 0.269 nan 8.150 nan 0.000 0.442 184 Q N 0.324 120.046 119.800 -0.129 0.000 2.124 184 Q HA -0.171 4.168 4.340 -0.002 0.000 0.202 184 Q C 1.730 177.720 176.000 -0.017 0.000 0.977 184 Q CA 2.279 58.025 55.803 -0.095 0.000 0.850 184 Q CB -0.419 28.270 28.738 -0.082 0.000 0.901 184 Q HN 0.756 nan 8.270 nan 0.000 0.429 185 E N -0.514 119.683 120.200 -0.005 0.000 2.106 185 E HA -0.134 4.215 4.350 -0.002 0.000 0.192 185 E C 1.862 178.460 176.600 -0.003 0.000 0.984 185 E CA 0.904 57.307 56.400 0.006 0.000 0.806 185 E CB -0.202 29.507 29.700 0.016 0.000 0.750 185 E HN 0.499 nan 8.360 nan 0.000 0.458 186 A N 1.025 123.836 122.820 -0.015 0.000 1.898 186 A HA -0.187 4.132 4.320 -0.002 0.000 0.216 186 A C 1.806 179.301 177.584 -0.149 0.000 1.181 186 A CA 1.274 53.203 52.037 -0.179 0.000 0.620 186 A CB -0.698 18.023 19.000 -0.466 0.000 0.819 186 A HN 0.303 nan 8.150 nan 0.000 0.442 187 H N -0.962 118.005 119.070 -0.173 0.000 2.395 187 H HA 0.016 4.573 4.556 0.002 0.000 0.299 187 H C 2.515 177.808 175.328 -0.059 0.000 1.070 187 H CA 0.825 56.818 56.048 -0.092 0.000 1.356 187 H CB 0.047 29.795 29.762 -0.023 0.000 1.401 187 H HN 0.567 nan 8.280 nan 0.000 0.524 188 A N 1.270 124.134 122.820 0.074 0.000 1.969 188 A HA -0.126 4.193 4.320 -0.002 0.000 0.218 188 A C 2.394 179.991 177.584 0.022 0.000 1.169 188 A CA 0.909 52.966 52.037 0.033 0.000 0.635 188 A CB -0.599 18.410 19.000 0.016 0.000 0.810 188 A HN 0.298 nan 8.150 nan 0.000 0.445 189 L N -0.057 121.169 121.223 0.004 0.000 1.994 189 L HA -0.137 4.201 4.340 -0.002 0.000 0.208 189 L C 2.248 179.141 176.870 0.038 0.000 1.071 189 L CA 1.948 56.795 54.840 0.012 0.000 0.745 189 L CB -0.349 41.695 42.059 -0.025 0.000 0.892 189 L HN 0.419 nan 8.230 nan 0.000 0.431 190 I N -0.728 119.832 120.570 -0.017 0.000 2.226 190 I HA -0.293 3.876 4.170 -0.002 0.000 0.245 190 I C 2.705 178.879 176.117 0.095 0.000 1.100 190 I CA 1.470 62.778 61.300 0.013 0.000 1.374 190 I CB -0.329 37.620 38.000 -0.085 0.000 1.057 190 I HN 0.265 nan 8.210 nan 0.000 0.413 191 R N 0.621 121.151 120.500 0.049 0.000 2.081 191 R HA -0.173 4.166 4.340 -0.002 0.000 0.235 191 R C 2.462 178.786 176.300 0.041 0.000 1.131 191 R CA 1.908 58.032 56.100 0.039 0.000 0.960 191 R CB -0.504 29.810 30.300 0.023 0.000 0.856 191 R HN 0.219 nan 8.270 nan 0.000 0.436 192 S N -0.871 114.861 115.700 0.054 0.000 2.382 192 S HA -0.171 4.298 4.470 -0.002 0.000 0.228 192 S C 1.614 176.240 174.600 0.044 0.000 1.027 192 S CA 1.225 59.444 58.200 0.032 0.000 0.991 192 S CB -0.447 62.776 63.200 0.038 0.000 0.823 192 S HN 0.611 nan 8.310 nan 0.000 0.469 193 W N 1.597 122.864 121.300 -0.055 0.000 2.354 193 W HA -0.124 4.534 4.660 -0.003 0.000 0.315 193 W C 2.010 178.478 176.519 -0.086 0.000 1.206 193 W CA 1.649 58.962 57.345 -0.053 0.000 1.290 193 W CB -0.619 28.821 29.460 -0.033 0.000 1.152 193 W HN 0.078 nan 8.180 nan 0.000 0.489 194 V N 0.146 120.184 119.914 0.207 0.000 2.332 194 V HA -0.350 3.769 4.120 -0.002 0.000 0.248 194 V C 2.465 178.385 176.094 -0.291 0.000 1.055 194 V CA 2.180 64.424 62.300 -0.093 0.000 1.038 194 V CB -1.486 30.294 31.823 -0.071 0.000 0.651 194 V HN 0.352 nan 8.190 nan 0.000 0.450 195 S N -0.463 115.126 115.700 -0.186 0.000 2.359 195 S HA -0.252 4.217 4.470 -0.002 0.000 0.224 195 S C 2.341 176.800 174.600 -0.234 0.000 1.035 195 S CA 2.301 60.390 58.200 -0.185 0.000 1.018 195 S CB -0.413 62.719 63.200 -0.113 0.000 0.876 195 S HN 0.644 nan 8.310 nan 0.000 0.448 196 S N 0.048 115.589 115.700 -0.264 0.000 2.387 196 S HA 0.023 4.492 4.470 -0.002 0.000 0.226 196 S C 1.848 176.216 174.600 -0.388 0.000 1.026 196 S CA 0.858 58.888 58.200 -0.283 0.000 0.972 196 S CB -0.252 62.797 63.200 -0.253 0.000 0.814 196 S HN 0.409 nan 8.310 nan 0.000 0.477 197 K N 0.273 120.291 120.400 -0.637 0.000 2.308 197 K HA 0.279 4.598 4.320 -0.002 0.000 0.197 197 K C 1.590 177.897 176.600 -0.489 0.000 1.049 197 K CA 0.395 56.261 56.287 -0.701 0.000 0.991 197 K CB 0.043 31.716 32.500 -1.378 0.000 0.836 197 K HN 0.421 nan 8.250 nan 0.000 0.500 198 I N -1.004 119.280 120.570 -0.476 0.000 3.565 198 I HA 0.200 4.368 4.170 -0.002 0.000 0.287 198 I C 0.855 176.798 176.117 -0.290 0.000 1.193 198 I CA 0.429 61.506 61.300 -0.371 0.000 1.402 198 I CB -0.117 37.542 38.000 -0.568 0.000 1.284 198 I HN 0.067 nan 8.210 nan 0.000 0.454 199 G N 0.338 108.970 108.800 -0.282 0.000 2.307 199 G HA2 0.266 4.225 3.960 -0.002 0.000 0.348 199 G HA3 0.266 4.225 3.960 -0.002 0.000 0.348 199 G C 0.340 175.132 174.900 -0.180 0.000 1.603 199 G CA -0.209 44.773 45.100 -0.196 0.000 0.961 199 G HN 0.176 nan 8.290 nan 0.000 0.686 200 A N 0.508 123.250 122.820 -0.130 0.000 1.972 200 A HA 0.056 4.375 4.320 -0.002 0.000 0.219 200 A C 2.128 179.659 177.584 -0.089 0.000 1.169 200 A CA 2.620 54.595 52.037 -0.102 0.000 0.635 200 A CB -0.497 18.457 19.000 -0.076 0.000 0.810 200 A HN 1.103 nan 8.150 nan 0.000 0.446 201 D N 0.159 120.508 120.400 -0.085 0.000 2.084 201 D HA -0.128 4.511 4.640 -0.002 0.000 0.196 201 D C 1.736 177.994 176.300 -0.071 0.000 0.985 201 D CA 1.577 55.541 54.000 -0.061 0.000 0.826 201 D CB -1.185 39.586 40.800 -0.047 0.000 0.978 201 D HN 0.206 nan 8.370 nan 0.000 0.456 202 V N 1.350 121.192 119.914 -0.120 0.000 2.295 202 V HA -0.215 3.904 4.120 -0.002 0.000 0.246 202 V C 2.816 178.816 176.094 -0.156 0.000 1.049 202 V CA 2.010 64.212 62.300 -0.163 0.000 1.024 202 V CB -1.067 30.538 31.823 -0.363 0.000 0.648 202 V HN 0.406 nan 8.190 nan 0.000 0.447 203 A N 0.442 123.158 122.820 -0.173 0.000 1.940 203 A HA -0.128 4.190 4.320 -0.002 0.000 0.219 203 A C 2.375 179.925 177.584 -0.056 0.000 1.176 203 A CA 2.023 53.987 52.037 -0.122 0.000 0.631 203 A CB -1.138 17.795 19.000 -0.112 0.000 0.814 203 A HN 0.557 nan 8.150 nan 0.000 0.446 204 G N -1.129 107.642 108.800 -0.047 0.000 2.448 204 G HA2 -0.052 3.907 3.960 -0.002 0.000 0.218 204 G HA3 -0.052 3.907 3.960 -0.002 0.000 0.218 204 G C 1.274 176.175 174.900 0.002 0.000 1.135 204 G CA 0.787 45.875 45.100 -0.020 0.000 0.784 204 G HN 0.456 nan 8.290 nan 0.000 0.543 205 E N -0.524 119.680 120.200 0.007 0.000 2.447 205 E HA 0.116 4.465 4.350 -0.002 0.000 0.195 205 E C 0.644 177.282 176.600 0.064 0.000 1.028 205 E CA -0.441 55.981 56.400 0.036 0.000 0.876 205 E CB 0.098 29.823 29.700 0.041 0.000 0.885 205 E HN 0.338 nan 8.360 nan 0.000 0.500 206 L N 2.096 123.355 121.223 0.060 0.000 2.410 206 L HA 0.111 4.449 4.340 -0.002 0.000 0.273 206 L C -0.201 176.730 176.870 0.102 0.000 1.152 206 L CA -0.037 54.868 54.840 0.108 0.000 0.855 206 L CB 0.440 42.556 42.059 0.095 0.000 1.129 206 L HN -0.287 nan 8.230 nan 0.000 0.463 207 R N 5.593 126.169 120.500 0.126 0.000 2.265 207 R HA 0.495 4.834 4.340 -0.002 0.000 0.314 207 R C -0.810 175.562 176.300 0.121 0.000 1.053 207 R CA 0.100 56.272 56.100 0.120 0.000 0.931 207 R CB 0.422 30.803 30.300 0.134 0.000 1.024 207 R HN 0.607 nan 8.270 nan 0.000 0.457 208 I N 5.340 125.975 120.570 0.109 0.000 2.359 208 I HA 0.254 4.423 4.170 -0.002 0.000 0.284 208 I C -0.354 175.865 176.117 0.170 0.000 1.018 208 I CA -0.465 60.877 61.300 0.070 0.000 1.173 208 I CB 0.693 38.666 38.000 -0.046 0.000 1.326 208 I HN 0.282 nan 8.210 nan 0.000 0.462 209 L N 5.510 126.832 121.223 0.165 0.000 2.379 209 L HA 0.402 4.741 4.340 -0.002 0.000 0.269 209 L C -0.525 176.588 176.870 0.406 0.000 1.084 209 L CA -0.820 54.157 54.840 0.229 0.000 0.802 209 L CB 0.886 43.034 42.059 0.148 0.000 1.175 209 L HN 0.448 nan 8.230 nan 0.000 0.448 210 Y N 0.713 121.240 120.300 0.378 0.000 2.334 210 Y HA 0.677 5.226 4.550 -0.002 0.000 0.328 210 Y C 0.132 176.239 175.900 0.345 0.000 1.130 210 Y CA -0.499 57.871 58.100 0.450 0.000 1.163 210 Y CB 1.760 40.467 38.460 0.412 0.000 1.207 210 Y HN 0.541 nan 8.280 nan 0.000 0.471 211 G N 1.251 109.523 108.800 -0.880 0.000 2.660 211 G HA2 0.549 4.508 3.960 -0.002 0.000 0.294 211 G HA3 0.549 4.508 3.960 -0.002 0.000 0.294 211 G C -0.800 173.477 174.900 -1.039 0.000 1.369 211 G CA -0.682 43.992 45.100 -0.710 0.000 0.912 211 G HN 1.414 nan 8.290 nan 0.000 0.479 212 G N -0.603 107.893 108.800 -0.507 0.000 2.421 212 G HA2 0.410 4.368 3.960 -0.002 0.000 0.360 212 G HA3 0.410 4.368 3.960 -0.002 0.000 0.360 212 G C 0.346 175.216 174.900 -0.051 0.000 1.219 212 G CA 0.271 45.185 45.100 -0.310 0.000 1.257 212 G HN 1.894 nan 8.290 nan 0.000 0.609 213 S N -2.015 113.680 115.700 -0.009 0.000 3.635 213 S HA -0.221 4.248 4.470 -0.002 0.000 0.328 213 S C 1.027 175.668 174.600 0.069 0.000 1.135 213 S CA 0.707 58.932 58.200 0.042 0.000 0.942 213 S CB -1.486 61.744 63.200 0.050 0.000 0.930 213 S HN 1.796 nan 8.310 nan 0.000 0.512 214 V N 3.136 123.090 119.914 0.067 0.000 2.763 214 V HA 0.274 4.392 4.120 -0.002 0.000 0.306 214 V C 0.827 176.894 176.094 -0.045 0.000 1.059 214 V CA 0.550 62.841 62.300 -0.014 0.000 1.138 214 V CB 0.599 32.351 31.823 -0.119 0.000 0.940 214 V HN 0.768 nan 8.190 nan 0.000 0.489 215 N N 2.554 121.201 118.700 -0.088 0.000 3.157 215 N HA 0.383 5.122 4.740 -0.002 0.000 0.291 215 N C 0.872 176.330 175.510 -0.086 0.000 1.515 215 N CA -0.328 52.694 53.050 -0.047 0.000 0.807 215 N CB 1.765 40.251 38.487 -0.003 0.000 1.672 215 N HN 0.461 nan 8.380 nan 0.000 0.592 216 G N -0.107 108.669 108.800 -0.040 0.000 2.443 216 G HA2 -0.169 3.790 3.960 -0.002 0.000 0.219 216 G HA3 -0.169 3.790 3.960 -0.002 0.000 0.219 216 G C 1.122 175.994 174.900 -0.048 0.000 1.131 216 G CA 0.624 45.695 45.100 -0.049 0.000 0.775 216 G HN 0.550 nan 8.290 nan 0.000 0.547 217 K N 0.544 120.924 120.400 -0.034 0.000 2.211 217 K HA -0.004 4.315 4.320 -0.002 0.000 0.201 217 K C 1.937 178.518 176.600 -0.031 0.000 1.052 217 K CA 1.038 57.310 56.287 -0.024 0.000 0.973 217 K CB 0.062 32.556 32.500 -0.010 0.000 0.766 217 K HN 0.421 nan 8.250 nan 0.000 0.466 218 N N 0.372 119.042 118.700 -0.049 0.000 2.299 218 N HA 0.050 4.789 4.740 -0.002 0.000 0.187 218 N C 1.377 176.840 175.510 -0.078 0.000 1.099 218 N CA 0.562 53.583 53.050 -0.047 0.000 0.867 218 N CB 0.103 38.569 38.487 -0.035 0.000 0.974 218 N HN 0.000 nan 8.380 nan 0.000 0.477 219 A N 1.056 123.784 122.820 -0.153 0.000 1.902 219 A HA -0.069 4.250 4.320 -0.002 0.000 0.217 219 A C 2.308 179.925 177.584 0.055 0.000 1.181 219 A CA 1.317 53.198 52.037 -0.260 0.000 0.623 219 A CB -0.554 18.195 19.000 -0.419 0.000 0.818 219 A HN 0.231 nan 8.150 nan 0.000 0.443 220 R N 0.423 120.952 120.500 0.047 0.000 2.081 220 R HA -0.105 4.234 4.340 -0.002 0.000 0.235 220 R C 2.297 178.679 176.300 0.137 0.000 1.131 220 R CA 2.578 58.746 56.100 0.113 0.000 0.960 220 R CB -1.372 28.958 30.300 0.049 0.000 0.856 220 R HN 0.612 nan 8.270 nan 0.000 0.436 221 T N -1.431 113.168 114.554 0.075 0.000 2.951 221 T HA -0.022 4.327 4.350 -0.002 0.000 0.268 221 T C 2.044 176.779 174.700 0.059 0.000 1.073 221 T CA 1.057 63.187 62.100 0.051 0.000 1.134 221 T CB -0.295 68.583 68.868 0.017 0.000 0.884 221 T HN 0.172 nan 8.240 nan 0.000 0.479 222 L N -0.748 120.538 121.223 0.107 0.000 2.056 222 L HA 0.016 4.354 4.340 -0.002 0.000 0.207 222 L C 2.582 179.557 176.870 0.175 0.000 1.078 222 L CA 1.524 56.441 54.840 0.128 0.000 0.749 222 L CB -0.615 41.588 42.059 0.240 0.000 0.901 222 L HN 0.205 nan 8.230 nan 0.000 0.433 223 Y N 0.762 121.213 120.300 0.251 0.000 2.352 223 Y HA -0.234 4.308 4.550 -0.013 0.000 0.292 223 Y C 2.529 178.435 175.900 0.010 0.000 1.136 223 Y CA 1.313 59.470 58.100 0.096 0.000 1.227 223 Y CB -0.166 38.385 38.460 0.151 0.000 0.991 223 Y HN 0.220 nan 8.280 nan 0.000 0.545 224 Q N -0.025 119.784 119.800 0.015 0.000 2.439 224 Q HA -0.139 4.200 4.340 -0.002 0.000 0.211 224 Q C 0.277 176.194 176.000 -0.139 0.000 0.978 224 Q CA 0.351 56.120 55.803 -0.056 0.000 0.897 224 Q CB -0.026 28.716 28.738 0.008 0.000 0.956 224 Q HN 0.385 nan 8.270 nan 0.000 0.483 225 Q N 0.248 119.948 119.800 -0.167 0.000 2.364 225 Q HA 0.024 4.362 4.340 -0.002 0.000 0.267 225 Q C 0.597 176.472 176.000 -0.209 0.000 0.999 225 Q CA 0.399 56.102 55.803 -0.168 0.000 0.886 225 Q CB 0.579 29.211 28.738 -0.177 0.000 1.243 225 Q HN 0.194 nan 8.270 nan 0.000 0.415 226 R N 1.397 121.813 120.500 -0.141 0.000 2.105 226 R HA -0.124 4.215 4.340 -0.002 0.000 0.239 226 R C 0.139 176.369 176.300 -0.116 0.000 1.135 226 R CA 1.315 57.342 56.100 -0.122 0.000 0.967 226 R CB 0.437 30.694 30.300 -0.072 0.000 0.861 226 R HN 0.597 nan 8.270 nan 0.000 0.442 227 D N -0.214 120.132 120.400 -0.090 0.000 2.402 227 D HA 0.076 4.714 4.640 -0.002 0.000 0.216 227 D C -0.720 175.611 176.300 0.052 0.000 1.128 227 D CA 0.116 54.113 54.000 -0.005 0.000 0.833 227 D CB 0.946 41.780 40.800 0.057 0.000 0.971 227 D HN -0.048 nan 8.370 nan 0.000 0.503 228 V N 1.467 121.291 119.914 -0.149 0.000 2.407 228 V HA 0.180 4.299 4.120 -0.002 0.000 0.278 228 V C 0.587 176.544 176.094 -0.229 0.000 1.037 228 V CA -0.348 61.842 62.300 -0.183 0.000 0.900 228 V CB 1.354 32.960 31.823 -0.362 0.000 0.983 228 V HN 0.017 nan 8.190 nan 0.000 0.459 229 N N 3.382 122.063 118.700 -0.030 0.000 2.235 229 N HA 0.526 5.265 4.740 -0.002 0.000 0.231 229 N C 0.450 176.023 175.510 0.106 0.000 1.177 229 N CA 0.336 53.418 53.050 0.054 0.000 0.874 229 N CB 1.112 39.651 38.487 0.086 0.000 1.097 229 N HN 0.948 nan 8.380 nan 0.000 0.518 230 G N 0.276 108.995 108.800 -0.135 0.000 2.270 230 G HA2 0.046 4.005 3.960 -0.002 0.000 0.268 230 G HA3 0.046 4.005 3.960 -0.002 0.000 0.268 230 G C -1.906 172.558 174.900 -0.727 0.000 1.312 230 G CA -0.997 43.815 45.100 -0.481 0.000 1.050 230 G HN 0.032 nan 8.290 nan 0.000 0.474 231 F N -0.926 119.128 119.950 0.173 0.000 2.619 231 F HA 0.746 5.266 4.527 -0.012 0.000 0.308 231 F C -0.408 175.463 175.800 0.118 0.000 1.097 231 F CA -0.802 57.296 58.000 0.163 0.000 0.953 231 F CB 2.177 41.265 39.000 0.147 0.000 1.287 231 F HN 0.527 nan 8.300 nan 0.000 0.446 232 L N 3.323 124.719 121.223 0.289 0.000 2.319 232 L HA 0.831 5.169 4.340 -0.002 0.000 0.281 232 L C -1.394 175.575 176.870 0.166 0.000 1.005 232 L CA -0.569 54.380 54.840 0.181 0.000 0.828 232 L CB 1.278 43.410 42.059 0.121 0.000 1.227 232 L HN 0.378 nan 8.230 nan 0.000 0.415 233 V N 5.703 125.727 119.914 0.183 0.000 2.444 233 V HA 0.669 4.787 4.120 -0.002 0.000 0.294 233 V C 0.628 176.796 176.094 0.122 0.000 1.022 233 V CA 0.052 62.458 62.300 0.178 0.000 0.850 233 V CB 0.925 32.941 31.823 0.322 0.000 0.992 233 V HN 0.852 nan 8.190 nan 0.000 0.426 234 G N 3.128 111.990 108.800 0.103 0.000 2.600 234 G HA2 0.257 4.215 3.960 -0.002 0.000 0.225 234 G HA3 0.257 4.215 3.960 -0.002 0.000 0.225 234 G C 1.422 176.380 174.900 0.097 0.000 1.623 234 G CA 0.733 45.891 45.100 0.096 0.000 0.903 234 G HN 0.887 nan 8.290 nan 0.000 0.574 235 G N 1.045 109.889 108.800 0.073 0.000 2.476 235 G HA2 -0.001 3.958 3.960 -0.002 0.000 0.218 235 G HA3 -0.001 3.958 3.960 -0.002 0.000 0.218 235 G C 1.936 176.878 174.900 0.070 0.000 1.164 235 G CA 1.873 47.005 45.100 0.054 0.000 0.768 235 G HN 0.812 nan 8.290 nan 0.000 0.560 236 A N 0.716 123.597 122.820 0.102 0.000 2.167 236 A HA 0.188 4.507 4.320 -0.002 0.000 0.214 236 A C 2.519 180.237 177.584 0.223 0.000 1.151 236 A CA 1.849 53.968 52.037 0.135 0.000 0.735 236 A CB -0.375 18.698 19.000 0.122 0.000 0.802 236 A HN 0.730 nan 8.150 nan 0.000 0.467 237 S N -0.593 115.230 115.700 0.205 0.000 2.562 237 S HA 0.131 4.599 4.470 -0.002 0.000 0.221 237 S C 1.251 175.991 174.600 0.234 0.000 0.975 237 S CA 0.405 58.690 58.200 0.142 0.000 0.918 237 S CB -0.446 62.684 63.200 -0.115 0.000 0.772 237 S HN 0.447 nan 8.310 nan 0.000 0.531 238 L N 0.232 121.500 121.223 0.075 0.000 2.611 238 L HA 0.371 4.710 4.340 -0.002 0.000 0.229 238 L C 0.372 177.199 176.870 -0.072 0.000 1.137 238 L CA 0.161 54.914 54.840 -0.146 0.000 0.901 238 L CB -0.143 41.791 42.059 -0.208 0.000 1.098 238 L HN 0.174 nan 8.230 nan 0.000 0.456 239 K N -0.734 119.707 120.400 0.068 0.000 2.435 239 K HA 0.347 4.666 4.320 -0.002 0.000 0.251 239 K C -2.001 174.700 176.600 0.169 0.000 0.954 239 K CA -1.817 54.513 56.287 0.073 0.000 0.820 239 K CB 1.990 34.531 32.500 0.068 0.000 1.292 239 K HN -0.422 nan 8.250 nan 0.000 0.436 240 P HA -0.238 nan 4.420 nan 0.000 0.221 240 P C 0.608 178.030 177.300 0.204 0.000 1.145 240 P CA 1.186 64.388 63.100 0.170 0.000 0.795 240 P CB 0.136 31.889 31.700 0.088 0.000 0.775 241 E N -1.411 118.887 120.200 0.163 0.000 2.472 241 E HA -0.191 4.157 4.350 -0.002 0.000 0.200 241 E C 1.558 178.257 176.600 0.165 0.000 1.046 241 E CA 0.292 56.768 56.400 0.126 0.000 0.871 241 E CB -1.131 28.617 29.700 0.080 0.000 0.806 241 E HN 0.193 nan 8.360 nan 0.000 0.533 242 F N 1.954 121.984 119.950 0.132 0.000 2.202 242 F HA -0.185 4.348 4.527 0.009 0.000 0.301 242 F C 1.929 177.764 175.800 0.059 0.000 1.082 242 F CA 1.121 59.188 58.000 0.111 0.000 1.313 242 F CB -0.032 39.099 39.000 0.217 0.000 1.024 242 F HN -0.123 nan 8.300 nan 0.000 0.495 243 V N -0.190 119.799 119.914 0.126 0.000 2.490 243 V HA -0.284 3.835 4.120 -0.002 0.000 0.250 243 V C 2.053 178.093 176.094 -0.089 0.000 1.061 243 V CA 2.152 64.453 62.300 0.001 0.000 1.064 243 V CB -0.668 31.237 31.823 0.137 0.000 0.670 243 V HN 0.245 nan 8.190 nan 0.000 0.461 244 D N -0.217 120.151 120.400 -0.053 0.000 2.224 244 D HA -0.031 4.608 4.640 -0.002 0.000 0.205 244 D C 1.982 178.202 176.300 -0.132 0.000 0.965 244 D CA 0.812 54.771 54.000 -0.067 0.000 0.852 244 D CB -0.044 40.737 40.800 -0.031 0.000 0.947 244 D HN 0.421 nan 8.370 nan 0.000 0.494 245 I N 0.149 120.587 120.570 -0.221 0.000 2.252 245 I HA -0.216 3.953 4.170 -0.002 0.000 0.245 245 I C 2.255 178.198 176.117 -0.291 0.000 1.102 245 I CA 0.632 61.760 61.300 -0.286 0.000 1.385 245 I CB -0.130 37.650 38.000 -0.367 0.000 1.064 245 I HN -0.014 nan 8.210 nan 0.000 0.414 246 I N 0.826 121.125 120.570 -0.451 0.000 2.226 246 I HA -0.320 3.849 4.170 -0.002 0.000 0.245 246 I C 2.639 178.683 176.117 -0.122 0.000 1.100 246 I CA 1.469 62.568 61.300 -0.335 0.000 1.374 246 I CB -0.426 37.344 38.000 -0.383 0.000 1.057 246 I HN 0.192 nan 8.210 nan 0.000 0.413 247 K N 1.340 121.679 120.400 -0.101 0.000 2.147 247 K HA -0.174 4.145 4.320 -0.002 0.000 0.205 247 K C 2.078 178.593 176.600 -0.142 0.000 1.049 247 K CA 1.354 57.601 56.287 -0.066 0.000 0.936 247 K CB -0.087 32.382 32.500 -0.051 0.000 0.722 247 K HN 0.326 nan 8.250 nan 0.000 0.446 248 A N 0.646 123.396 122.820 -0.118 0.000 2.178 248 A HA -0.093 4.226 4.320 -0.002 0.000 0.218 248 A C 1.740 179.175 177.584 -0.248 0.000 1.157 248 A CA 1.749 53.736 52.037 -0.084 0.000 0.689 248 A CB -0.635 18.375 19.000 0.017 0.000 0.787 248 A HN 0.546 nan 8.150 nan 0.000 0.465 249 T N -1.299 112.990 114.554 -0.443 0.000 3.188 249 T HA 0.202 4.551 4.350 -0.002 0.000 0.250 249 T C 0.723 174.944 174.700 -0.798 0.000 1.077 249 T CA 0.074 61.538 62.100 -1.060 0.000 0.967 249 T CB -0.492 67.988 68.868 -0.647 0.000 1.006 249 T HN 0.750 nan 8.240 nan 0.000 0.552 250 Q N 0.000 119.374 119.800 -0.710 0.000 2.315 250 Q HA 0.000 4.339 4.340 -0.002 0.000 0.214 250 Q CA 0.000 55.309 55.803 -0.823 0.000 1.022 250 Q CB 0.000 28.247 28.738 -0.819 0.000 1.108 250 Q HN 0.000 nan 8.270 nan 0.000 0.481