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 2vfg_1_B DATA FIRST_RESID 3 DATA SEQUENCE RKYFVAANWK CNGTLESIKS LTNSFNNLDF DPSKLDVVVF PVSVHYDHTR DATA SEQUENCE KLLQSKFSTG IQNVSKFGNG SYTGEVSAEI AKDLNIEYVI IGHHERRKYF DATA SEQUENCE HETDEDVREK LQASLKNNLK AVVCFGESLE QREQNKTIEV ITKQVKAFVD DATA SEQUENCE LIDNFDNVIL VYEPLWAIGT GKTATPEQAQ LVHKEIRKIV KDTCGEKQAN DATA SEQUENCE QIRILYGGSV NTENCSSLIQ QEDIDGFLVG NASLKESFVD IIKSAM VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 R HA 0.000 nan 4.340 nan 0.000 0.208 3 R C 0.000 176.254 176.300 -0.077 0.000 0.893 3 R CA 0.000 56.093 56.100 -0.011 0.000 0.921 3 R CB 0.000 30.332 30.300 0.053 0.000 0.687 4 K N 2.645 123.053 120.400 0.013 0.000 2.297 4 K HA 0.220 4.546 4.320 0.011 0.000 0.286 4 K C -0.649 176.046 176.600 0.158 0.000 1.053 4 K CA -0.309 55.994 56.287 0.027 0.000 0.940 4 K CB 0.462 33.018 32.500 0.092 0.000 1.019 4 K HN 0.318 nan 8.250 nan 0.000 0.475 5 Y N 2.830 123.166 120.300 0.061 0.000 2.457 5 Y HA 0.108 4.664 4.550 0.011 0.000 0.341 5 Y C -0.154 175.807 175.900 0.102 0.000 1.240 5 Y CA -0.250 57.879 58.100 0.049 0.000 1.437 5 Y CB 0.320 38.765 38.460 -0.025 0.000 1.328 5 Y HN 0.455 nan 8.280 nan 0.000 0.588 6 F N 1.644 121.649 119.950 0.092 0.000 2.745 6 F HA 0.529 5.062 4.527 0.011 0.000 0.343 6 F C -1.554 174.234 175.800 -0.020 0.000 1.196 6 F CA -0.793 57.221 58.000 0.024 0.000 1.021 6 F CB 0.831 39.859 39.000 0.047 0.000 1.297 6 F HN 0.077 nan 8.300 nan 0.000 0.486 7 V N 5.638 125.483 119.914 -0.115 0.000 2.357 7 V HA 0.784 4.911 4.120 0.011 0.000 0.284 7 V C -0.176 175.954 176.094 0.059 0.000 1.018 7 V CA -0.540 61.787 62.300 0.045 0.000 0.841 7 V CB 1.183 32.984 31.823 -0.038 0.000 0.991 7 V HN 0.838 nan 8.190 nan 0.000 0.437 8 A N 4.145 127.144 122.820 0.297 0.000 2.342 8 A HA 0.908 5.234 4.320 0.011 0.000 0.323 8 A C 0.048 177.831 177.584 0.331 0.000 1.125 8 A CA -0.465 51.762 52.037 0.317 0.000 0.785 8 A CB 1.463 20.787 19.000 0.540 0.000 1.221 8 A HN 1.215 nan 8.150 nan 0.000 0.463 9 A N 2.622 125.529 122.820 0.145 0.000 2.280 9 A HA 0.531 4.857 4.320 0.011 0.000 0.320 9 A C -0.127 177.429 177.584 -0.046 0.000 1.366 9 A CA -0.555 51.381 52.037 -0.168 0.000 0.938 9 A CB -0.274 18.426 19.000 -0.501 0.000 1.157 9 A HN 0.717 nan 8.150 nan 0.000 0.536 10 N N 3.024 121.757 118.700 0.055 0.000 2.558 10 N HA 0.137 4.883 4.740 0.011 0.000 0.233 10 N C 0.186 175.791 175.510 0.159 0.000 1.038 10 N CA -0.660 52.437 53.050 0.079 0.000 0.934 10 N CB 0.102 38.606 38.487 0.029 0.000 1.175 10 N HN 0.675 nan 8.380 nan 0.000 0.512 11 W N 3.339 124.650 121.300 0.018 0.000 2.699 11 W HA 0.080 4.746 4.660 0.010 0.000 0.249 11 W C 1.119 177.625 176.519 -0.023 0.000 1.280 11 W CA -0.188 57.146 57.345 -0.018 0.000 1.345 11 W CB -0.616 28.839 29.460 -0.008 0.000 1.128 11 W HN 0.533 nan 8.180 nan 0.000 0.642 12 K N -1.330 119.167 120.400 0.161 0.000 1.939 12 K HA -0.356 3.970 4.320 0.011 0.000 0.165 12 K C 0.299 176.940 176.600 0.068 0.000 1.508 12 K CA 1.416 57.725 56.287 0.037 0.000 0.525 12 K CB -1.657 30.838 32.500 -0.007 0.000 0.615 12 K HN 0.029 nan 8.250 nan 0.000 0.888 13 C N 3.506 122.822 119.300 0.028 0.000 2.560 13 C HA 0.316 4.782 4.460 0.011 0.000 0.506 13 C C -0.814 174.196 174.990 0.033 0.000 1.116 13 C CA -0.346 58.688 59.018 0.027 0.000 1.425 13 C CB -2.213 25.526 27.740 -0.003 0.000 1.543 13 C HN 0.343 nan 8.230 nan 0.000 0.586 14 N N 1.310 120.049 118.700 0.065 0.000 2.329 14 N HA 0.709 5.455 4.740 0.011 0.000 0.282 14 N C -0.560 174.955 175.510 0.007 0.000 1.198 14 N CA 0.233 53.288 53.050 0.010 0.000 0.790 14 N CB 2.149 40.610 38.487 -0.045 0.000 1.579 14 N HN 0.755 nan 8.380 nan 0.000 0.475 15 G N 0.039 108.795 108.800 -0.072 0.000 2.592 15 G HA2 0.091 4.057 3.960 0.011 0.000 0.685 15 G HA3 0.091 4.057 3.960 0.011 0.000 0.685 15 G C -0.748 174.086 174.900 -0.110 0.000 1.278 15 G CA -0.532 44.452 45.100 -0.193 0.000 0.822 15 G HN 0.730 nan 8.290 nan 0.000 0.652 16 T N -0.704 113.703 114.554 -0.246 0.000 2.926 16 T HA 0.706 5.063 4.350 0.011 0.000 0.289 16 T C 1.717 176.212 174.700 -0.342 0.000 1.054 16 T CA -0.386 61.595 62.100 -0.197 0.000 1.015 16 T CB 1.675 70.462 68.868 -0.136 0.000 1.167 16 T HN 0.721 nan 8.240 nan 0.000 0.526 17 L N 0.046 121.106 121.223 -0.271 0.000 2.083 17 L HA -0.066 4.280 4.340 0.011 0.000 0.209 17 L C 3.197 179.915 176.870 -0.253 0.000 1.083 17 L CA 1.645 56.293 54.840 -0.319 0.000 0.752 17 L CB -0.608 41.269 42.059 -0.303 0.000 0.899 17 L HN 0.866 nan 8.230 nan 0.000 0.433 18 E N -0.036 120.044 120.200 -0.200 0.000 2.046 18 E HA -0.178 4.179 4.350 0.011 0.000 0.190 18 E C 2.395 178.876 176.600 -0.198 0.000 0.982 18 E CA 1.232 57.532 56.400 -0.166 0.000 0.800 18 E CB -0.161 29.463 29.700 -0.126 0.000 0.756 18 E HN 0.731 nan 8.360 nan 0.000 0.449 19 S N -0.008 115.550 115.700 -0.238 0.000 2.383 19 S HA -0.063 4.414 4.470 0.011 0.000 0.227 19 S C 2.114 176.484 174.600 -0.383 0.000 1.026 19 S CA 1.384 59.413 58.200 -0.285 0.000 0.981 19 S CB -0.587 62.435 63.200 -0.296 0.000 0.818 19 S HN 0.520 nan 8.310 nan 0.000 0.472 20 I N 1.688 122.000 120.570 -0.430 0.000 2.252 20 I HA -0.124 4.052 4.170 0.011 0.000 0.245 20 I C 2.836 178.769 176.117 -0.306 0.000 1.102 20 I CA 1.400 62.419 61.300 -0.468 0.000 1.385 20 I CB -0.262 37.488 38.000 -0.417 0.000 1.064 20 I HN 0.328 nan 8.210 nan 0.000 0.414 21 K N 0.351 120.614 120.400 -0.228 0.000 2.057 21 K HA -0.214 4.113 4.320 0.011 0.000 0.207 21 K C 2.354 178.860 176.600 -0.157 0.000 1.049 21 K CA 1.751 57.946 56.287 -0.154 0.000 0.931 21 K CB -0.094 32.337 32.500 -0.115 0.000 0.714 21 K HN 0.145 nan 8.250 nan 0.000 0.440 22 S N 0.400 115.992 115.700 -0.180 0.000 2.383 22 S HA -0.110 4.366 4.470 0.011 0.000 0.227 22 S C 1.856 176.336 174.600 -0.201 0.000 1.026 22 S CA 0.790 58.895 58.200 -0.157 0.000 0.981 22 S CB -0.125 62.985 63.200 -0.149 0.000 0.818 22 S HN 0.290 nan 8.310 nan 0.000 0.472 23 L N 1.738 122.763 121.223 -0.330 0.000 2.044 23 L HA 0.029 4.376 4.340 0.011 0.000 0.205 23 L C 2.813 179.286 176.870 -0.661 0.000 1.075 23 L CA 2.360 56.888 54.840 -0.520 0.000 0.747 23 L CB -1.256 40.367 42.059 -0.727 0.000 0.903 23 L HN 0.576 nan 8.230 nan 0.000 0.435 24 T N -3.502 110.782 114.554 -0.451 0.000 2.915 24 T HA -0.175 4.182 4.350 0.011 0.000 0.269 24 T C 1.746 176.383 174.700 -0.104 0.000 1.071 24 T CA 1.349 63.270 62.100 -0.298 0.000 1.132 24 T CB -0.733 68.043 68.868 -0.153 0.000 0.878 24 T HN 0.338 nan 8.240 nan 0.000 0.479 25 N N 1.468 120.117 118.700 -0.084 0.000 2.043 25 N HA -0.116 4.630 4.740 0.011 0.000 0.193 25 N C 1.958 177.515 175.510 0.077 0.000 1.037 25 N CA 1.852 54.901 53.050 -0.001 0.000 0.851 25 N CB -0.478 37.995 38.487 -0.022 0.000 1.027 25 N HN 0.384 nan 8.380 nan 0.000 0.422 26 S N -0.664 115.093 115.700 0.095 0.000 2.406 26 S HA 0.009 4.485 4.470 0.011 0.000 0.228 26 S C 1.500 176.336 174.600 0.393 0.000 1.020 26 S CA 0.494 58.820 58.200 0.211 0.000 0.965 26 S CB -0.377 62.950 63.200 0.212 0.000 0.798 26 S HN 0.284 nan 8.310 nan 0.000 0.488 27 F N 2.761 122.763 119.950 0.086 0.000 2.102 27 F HA -0.018 4.515 4.527 0.010 0.000 0.298 27 F C 2.254 178.242 175.800 0.315 0.000 1.105 27 F CA 0.418 58.489 58.000 0.120 0.000 1.239 27 F CB -1.205 37.648 39.000 -0.245 0.000 0.991 27 F HN 0.176 nan 8.300 nan 0.000 0.474 28 N N 0.364 119.306 118.700 0.403 0.000 2.289 28 N HA -0.147 4.600 4.740 0.011 0.000 0.184 28 N C 1.352 177.045 175.510 0.306 0.000 1.016 28 N CA 0.691 53.986 53.050 0.408 0.000 0.872 28 N CB -0.543 38.080 38.487 0.227 0.000 0.973 28 N HN 0.272 nan 8.380 nan 0.000 0.433 29 N N 0.740 119.589 118.700 0.248 0.000 2.512 29 N HA -0.067 4.679 4.740 0.011 0.000 0.183 29 N C 0.298 175.915 175.510 0.178 0.000 1.073 29 N CA 0.028 53.183 53.050 0.175 0.000 0.911 29 N CB -0.033 38.536 38.487 0.136 0.000 0.964 29 N HN 0.219 nan 8.380 nan 0.000 0.447 30 L N 1.551 122.926 121.223 0.253 0.000 2.319 30 L HA 0.175 4.521 4.340 0.011 0.000 0.280 30 L C -0.419 176.589 176.870 0.231 0.000 1.099 30 L CA -0.276 54.702 54.840 0.230 0.000 0.828 30 L CB 0.600 42.809 42.059 0.249 0.000 1.150 30 L HN -0.151 nan 8.230 nan 0.000 0.442 31 D N 5.034 125.522 120.400 0.146 0.000 2.396 31 D HA 0.408 5.055 4.640 0.011 0.000 0.225 31 D C -1.076 175.295 176.300 0.117 0.000 1.121 31 D CA 0.125 54.166 54.000 0.068 0.000 0.853 31 D CB 0.158 40.976 40.800 0.031 0.000 1.043 31 D HN 0.321 nan 8.370 nan 0.000 0.500 32 F N 0.908 120.798 119.950 -0.100 0.000 2.626 32 F HA 0.487 5.020 4.527 0.011 0.000 0.311 32 F C -0.846 174.883 175.800 -0.118 0.000 1.088 32 F CA -1.265 56.664 58.000 -0.118 0.000 0.949 32 F CB 1.205 40.105 39.000 -0.167 0.000 1.322 32 F HN -0.057 nan 8.300 nan 0.000 0.461 33 D N 3.703 124.110 120.400 0.012 0.000 2.313 33 D HA 0.295 4.941 4.640 0.011 0.000 0.239 33 D C -1.675 174.638 176.300 0.021 0.000 1.142 33 D CA -2.407 51.552 54.000 -0.068 0.000 0.847 33 D CB 1.889 42.684 40.800 -0.009 0.000 1.082 33 D HN 0.348 nan 8.370 nan 0.000 0.480 34 P HA -0.115 nan 4.420 nan 0.000 0.223 34 P C 1.031 178.357 177.300 0.044 0.000 1.151 34 P CA 0.650 63.753 63.100 0.004 0.000 0.787 34 P CB 0.220 31.857 31.700 -0.105 0.000 0.788 35 S N -1.086 114.624 115.700 0.016 0.000 2.527 35 S HA 0.090 4.566 4.470 0.011 0.000 0.222 35 S C 1.728 176.348 174.600 0.034 0.000 0.985 35 S CA 0.308 58.523 58.200 0.026 0.000 0.921 35 S CB -0.451 62.754 63.200 0.007 0.000 0.772 35 S HN 0.155 nan 8.310 nan 0.000 0.529 36 K N -0.291 120.135 120.400 0.042 0.000 2.335 36 K HA 0.412 4.738 4.320 0.011 0.000 0.195 36 K C -0.420 176.206 176.600 0.042 0.000 1.058 36 K CA 0.076 56.381 56.287 0.031 0.000 0.988 36 K CB 0.366 32.882 32.500 0.026 0.000 0.880 36 K HN 0.325 nan 8.250 nan 0.000 0.513 37 L N 1.069 122.337 121.223 0.076 0.000 2.464 37 L HA 0.342 4.688 4.340 0.011 0.000 0.266 37 L C -2.082 174.798 176.870 0.016 0.000 0.965 37 L CA -0.572 54.295 54.840 0.045 0.000 0.833 37 L CB 2.071 44.128 42.059 -0.002 0.000 1.296 37 L HN -0.130 nan 8.230 nan 0.000 0.405 38 D N 4.155 124.519 120.400 -0.060 0.000 2.280 38 D HA 0.445 5.091 4.640 0.011 0.000 0.243 38 D C -0.795 175.227 176.300 -0.462 0.000 1.129 38 D CA 0.161 54.026 54.000 -0.225 0.000 0.848 38 D CB 2.083 42.708 40.800 -0.291 0.000 1.107 38 D HN 0.295 nan 8.370 nan 0.000 0.471 39 V N 2.939 122.619 119.914 -0.389 0.000 2.407 39 V HA 0.350 4.477 4.120 0.011 0.000 0.291 39 V C 0.095 176.045 176.094 -0.240 0.000 1.018 39 V CA -0.808 61.264 62.300 -0.380 0.000 0.842 39 V CB 1.924 33.433 31.823 -0.524 0.000 0.996 39 V HN 0.226 nan 8.190 nan 0.000 0.426 40 V N 5.221 124.927 119.914 -0.346 0.000 2.540 40 V HA 0.559 4.685 4.120 0.011 0.000 0.302 40 V C -0.249 175.631 176.094 -0.357 0.000 1.035 40 V CA -0.727 61.319 62.300 -0.424 0.000 0.873 40 V CB 2.110 33.462 31.823 -0.785 0.000 0.992 40 V HN 0.577 nan 8.190 nan 0.000 0.428 41 V N 4.671 124.324 119.914 -0.435 0.000 2.435 41 V HA 0.498 4.624 4.120 0.011 0.000 0.290 41 V C -0.762 174.899 176.094 -0.722 0.000 1.030 41 V CA -0.324 61.643 62.300 -0.554 0.000 0.881 41 V CB 1.491 32.976 31.823 -0.564 0.000 0.983 41 V HN 0.731 nan 8.190 nan 0.000 0.445 42 F N 6.851 126.549 119.950 -0.420 0.000 2.310 42 F HA 0.435 4.969 4.527 0.011 0.000 0.365 42 F C -1.956 173.692 175.800 -0.253 0.000 1.080 42 F CA -2.149 55.721 58.000 -0.217 0.000 1.187 42 F CB 1.270 40.211 39.000 -0.098 0.000 1.465 42 F HN 0.350 nan 8.300 nan 0.000 0.496 43 P HA 0.177 nan 4.420 nan 0.000 0.279 43 P C -0.170 177.304 177.300 0.290 0.000 1.276 43 P CA -0.296 62.926 63.100 0.205 0.000 0.801 43 P CB 1.386 33.217 31.700 0.219 0.000 1.127 44 V N 0.999 121.121 119.914 0.346 0.000 2.763 44 V HA -0.075 4.051 4.120 0.011 0.000 0.306 44 V C 2.311 178.500 176.094 0.158 0.000 1.059 44 V CA 1.070 63.479 62.300 0.182 0.000 1.138 44 V CB -0.038 31.828 31.823 0.071 0.000 0.940 44 V HN 0.821 nan 8.190 nan 0.000 0.489 45 S N 3.845 119.594 115.700 0.083 0.000 2.372 45 S HA -0.202 4.275 4.470 0.011 0.000 0.227 45 S C 1.627 176.286 174.600 0.098 0.000 1.044 45 S CA 1.812 60.060 58.200 0.080 0.000 1.050 45 S CB -0.873 62.335 63.200 0.013 0.000 0.901 45 S HN 1.120 nan 8.310 nan 0.000 0.447 46 V N -0.991 118.929 119.914 0.010 0.000 3.141 46 V HA 0.080 4.206 4.120 0.011 0.000 0.265 46 V C 1.843 177.998 176.094 0.103 0.000 1.126 46 V CA 1.536 63.840 62.300 0.007 0.000 1.141 46 V CB -1.563 30.206 31.823 -0.090 0.000 0.743 46 V HN 0.643 nan 8.190 nan 0.000 0.492 47 H N -2.371 116.804 119.070 0.175 0.000 2.553 47 H HA 0.164 4.727 4.556 0.011 0.000 0.265 47 H C 1.784 177.241 175.328 0.214 0.000 0.964 47 H CA 0.640 56.806 56.048 0.196 0.000 1.156 47 H CB 0.188 30.059 29.762 0.182 0.000 1.411 47 H HN 0.512 nan 8.280 nan 0.000 0.558 48 Y N 1.948 122.371 120.300 0.205 0.000 2.097 48 Y HA -0.299 4.258 4.550 0.011 0.000 0.282 48 Y C 1.732 177.691 175.900 0.099 0.000 1.152 48 Y CA 1.874 60.049 58.100 0.125 0.000 1.136 48 Y CB -0.071 38.435 38.460 0.078 0.000 0.975 48 Y HN 0.128 nan 8.280 nan 0.000 0.498 49 D N -1.171 119.360 120.400 0.217 0.000 2.123 49 D HA -0.179 4.467 4.640 0.011 0.000 0.196 49 D C 1.950 178.219 176.300 -0.052 0.000 0.992 49 D CA 1.956 55.993 54.000 0.062 0.000 0.833 49 D CB -0.402 40.422 40.800 0.041 0.000 0.954 49 D HN 0.526 nan 8.370 nan 0.000 0.455 50 H N -0.958 118.135 119.070 0.039 0.000 2.389 50 H HA -0.016 4.546 4.556 0.010 0.000 0.299 50 H C 2.012 177.319 175.328 -0.035 0.000 1.081 50 H CA 1.756 57.812 56.048 0.012 0.000 1.345 50 H CB 0.091 29.877 29.762 0.040 0.000 1.393 50 H HN 0.047 nan 8.280 nan 0.000 0.520 51 T N -0.146 114.448 114.554 0.067 0.000 2.812 51 T HA -0.130 4.226 4.350 0.011 0.000 0.264 51 T C 1.983 176.594 174.700 -0.148 0.000 1.042 51 T CA 1.282 63.367 62.100 -0.024 0.000 1.140 51 T CB -0.091 68.762 68.868 -0.025 0.000 0.870 51 T HN 0.162 nan 8.240 nan 0.000 0.445 52 R N 1.625 121.951 120.500 -0.290 0.000 2.096 52 R HA 0.034 4.380 4.340 0.011 0.000 0.235 52 R C 2.285 178.514 176.300 -0.117 0.000 1.127 52 R CA 1.350 57.278 56.100 -0.287 0.000 0.968 52 R CB -0.311 29.726 30.300 -0.439 0.000 0.861 52 R HN 0.078 nan 8.270 nan 0.000 0.440 53 K N 0.281 120.630 120.400 -0.084 0.000 2.057 53 K HA -0.044 4.282 4.320 0.011 0.000 0.206 53 K C 1.978 178.569 176.600 -0.016 0.000 1.050 53 K CA 1.384 57.647 56.287 -0.040 0.000 0.935 53 K CB -0.209 32.263 32.500 -0.046 0.000 0.715 53 K HN 0.277 nan 8.250 nan 0.000 0.439 54 L N 0.769 121.985 121.223 -0.013 0.000 2.072 54 L HA -0.051 4.296 4.340 0.011 0.000 0.205 54 L C 1.040 177.910 176.870 -0.000 0.000 1.079 54 L CA 0.408 55.246 54.840 -0.004 0.000 0.752 54 L CB -0.162 41.891 42.059 -0.010 0.000 0.906 54 L HN 0.051 nan 8.230 nan 0.000 0.436 55 L N 0.795 122.008 121.223 -0.016 0.000 2.360 55 L HA 0.055 4.401 4.340 0.011 0.000 0.276 55 L C 0.321 177.255 176.870 0.106 0.000 1.121 55 L CA -0.068 54.784 54.840 0.020 0.000 0.845 55 L CB 0.684 42.719 42.059 -0.040 0.000 1.143 55 L HN 0.205 nan 8.230 nan 0.000 0.452 56 Q N 1.363 121.279 119.800 0.193 0.000 2.432 56 Q HA 0.011 4.357 4.340 0.011 0.000 0.264 56 Q C 1.118 177.229 176.000 0.185 0.000 1.035 56 Q CA -0.116 55.786 55.803 0.166 0.000 0.908 56 Q CB 0.803 29.634 28.738 0.156 0.000 1.280 56 Q HN 0.620 nan 8.270 nan 0.000 0.455 57 S N 1.195 116.944 115.700 0.082 0.000 2.500 57 S HA -0.165 4.312 4.470 0.011 0.000 0.239 57 S C 1.413 176.030 174.600 0.027 0.000 0.989 57 S CA 1.205 59.440 58.200 0.058 0.000 0.951 57 S CB -0.082 63.131 63.200 0.022 0.000 0.759 57 S HN 0.554 nan 8.310 nan 0.000 0.523 58 K N 0.567 120.930 120.400 -0.062 0.000 2.152 58 K HA -0.089 4.237 4.320 0.011 0.000 0.206 58 K C -0.107 176.444 176.600 -0.082 0.000 1.048 58 K CA 0.843 56.961 56.287 -0.283 0.000 0.933 58 K CB -0.431 31.588 32.500 -0.801 0.000 0.721 58 K HN 0.263 nan 8.250 nan 0.000 0.447 59 F N 2.808 122.861 119.950 0.171 0.000 2.445 59 F HA 0.151 4.684 4.527 0.010 0.000 0.359 59 F C 0.560 176.390 175.800 0.051 0.000 1.101 59 F CA -0.663 57.441 58.000 0.173 0.000 1.177 59 F CB 1.215 40.306 39.000 0.151 0.000 1.110 59 F HN -0.076 nan 8.300 nan 0.000 0.522 60 S N 1.281 117.077 115.700 0.160 0.000 2.603 60 S HA 0.533 5.010 4.470 0.011 0.000 0.268 60 S C 0.108 174.711 174.600 0.005 0.000 1.317 60 S CA -0.723 57.543 58.200 0.110 0.000 1.012 60 S CB 1.018 64.311 63.200 0.155 0.000 0.926 60 S HN 0.695 nan 8.310 nan 0.000 0.539 61 T N -1.230 113.352 114.554 0.046 0.000 2.906 61 T HA 0.862 5.218 4.350 0.011 0.000 0.295 61 T C -0.120 174.643 174.700 0.106 0.000 1.061 61 T CA -0.759 61.310 62.100 -0.051 0.000 1.000 61 T CB 1.937 70.738 68.868 -0.112 0.000 1.103 61 T HN 0.803 nan 8.240 nan 0.000 0.486 62 G N 0.429 109.230 108.800 0.002 0.000 2.663 62 G HA2 0.694 4.660 3.960 0.011 0.000 0.299 62 G HA3 0.694 4.660 3.960 0.011 0.000 0.299 62 G C -1.384 173.758 174.900 0.403 0.000 1.372 62 G CA -0.992 44.235 45.100 0.212 0.000 0.781 62 G HN 1.198 nan 8.290 nan 0.000 0.491 63 I N -2.588 118.243 120.570 0.435 0.000 2.797 63 I HA 0.526 4.702 4.170 0.011 0.000 0.307 63 I C 0.583 176.859 176.117 0.264 0.000 1.033 63 I CA -1.072 60.410 61.300 0.303 0.000 1.071 63 I CB 2.447 40.486 38.000 0.065 0.000 1.255 63 I HN 0.518 nan 8.210 nan 0.000 0.445 64 Q N 1.479 121.345 119.800 0.111 0.000 2.472 64 Q HA 0.121 4.468 4.340 0.011 0.000 0.208 64 Q C -0.295 175.643 176.000 -0.103 0.000 0.958 64 Q CA 0.652 56.418 55.803 -0.063 0.000 0.932 64 Q CB 0.037 28.733 28.738 -0.070 0.000 1.007 64 Q HN 0.674 nan 8.270 nan 0.000 0.508 65 N N -1.066 117.599 118.700 -0.058 0.000 2.745 65 N HA 0.347 5.094 4.740 0.011 0.000 0.256 65 N C -2.230 173.249 175.510 -0.052 0.000 1.268 65 N CA -0.517 52.489 53.050 -0.074 0.000 0.887 65 N CB 2.188 40.612 38.487 -0.106 0.000 1.575 65 N HN -0.124 nan 8.380 nan 0.000 0.496 66 V N 0.848 120.726 119.914 -0.059 0.000 2.925 66 V HA 0.644 4.771 4.120 0.011 0.000 0.311 66 V C -0.267 175.783 176.094 -0.073 0.000 1.104 66 V CA -0.555 61.711 62.300 -0.055 0.000 0.954 66 V CB 1.976 33.772 31.823 -0.045 0.000 1.022 66 V HN 0.803 nan 8.190 nan 0.000 0.427 67 S N 3.380 119.042 115.700 -0.065 0.000 2.572 67 S HA 0.185 4.662 4.470 0.011 0.000 0.279 67 S C 1.145 175.645 174.600 -0.167 0.000 1.341 67 S CA 0.440 58.588 58.200 -0.087 0.000 1.043 67 S CB 0.705 63.891 63.200 -0.024 0.000 0.887 67 S HN 0.898 nan 8.310 nan 0.000 0.516 68 K N 2.743 122.953 120.400 -0.317 0.000 2.418 68 K HA 0.081 4.407 4.320 0.011 0.000 0.195 68 K C -0.240 176.035 176.600 -0.541 0.000 1.035 68 K CA 0.514 56.533 56.287 -0.446 0.000 1.003 68 K CB -0.095 32.062 32.500 -0.573 0.000 0.793 68 K HN 0.478 nan 8.250 nan 0.000 0.494 69 F N 1.599 121.381 119.950 -0.281 0.000 2.399 69 F HA 0.418 4.948 4.527 0.005 0.000 0.328 69 F C 1.393 177.039 175.800 -0.257 0.000 1.084 69 F CA -0.947 56.794 58.000 -0.431 0.000 1.053 69 F CB 1.199 39.525 39.000 -1.124 0.000 1.209 69 F HN -0.012 nan 8.300 nan 0.000 0.502 70 G N 0.384 109.215 108.800 0.053 0.000 2.510 70 G HA2 0.149 4.116 3.960 0.011 0.000 0.280 70 G HA3 0.149 4.116 3.960 0.011 0.000 0.280 70 G C -0.705 174.282 174.900 0.146 0.000 1.386 70 G CA -0.864 44.281 45.100 0.076 0.000 1.047 70 G HN 0.547 nan 8.290 nan 0.000 0.527 71 N N -0.073 118.704 118.700 0.129 0.000 2.412 71 N HA 0.472 5.218 4.740 0.011 0.000 0.254 71 N C 0.621 176.251 175.510 0.200 0.000 1.232 71 N CA 1.402 54.537 53.050 0.142 0.000 0.880 71 N CB 1.113 39.647 38.487 0.079 0.000 1.076 71 N HN 1.014 nan 8.380 nan 0.000 0.458 72 G N -0.583 108.332 108.800 0.192 0.000 2.368 72 G HA2 0.009 3.975 3.960 0.011 0.000 0.269 72 G HA3 0.009 3.975 3.960 0.011 0.000 0.269 72 G C -1.240 173.562 174.900 -0.163 0.000 1.291 72 G CA -0.776 44.346 45.100 0.037 0.000 0.903 72 G HN 0.312 nan 8.290 nan 0.000 0.483 73 S N 0.971 116.350 115.700 -0.534 0.000 4.139 73 S HA 0.416 4.893 4.470 0.011 0.000 0.215 73 S C -1.160 172.948 174.600 -0.821 0.000 1.390 73 S CA 0.132 58.010 58.200 -0.537 0.000 0.885 73 S CB -0.840 62.098 63.200 -0.436 0.000 1.560 73 S HN 0.369 nan 8.310 nan 0.000 0.449 74 Y N 0.190 120.423 120.300 -0.112 0.000 2.705 74 Y HA 0.218 4.772 4.550 0.007 0.000 0.355 74 Y C 0.665 176.537 175.900 -0.045 0.000 1.039 74 Y CA -1.011 57.016 58.100 -0.121 0.000 1.233 74 Y CB 0.094 38.469 38.460 -0.141 0.000 1.103 74 Y HN 0.110 nan 8.280 nan 0.000 0.624 75 T N 1.604 116.183 114.554 0.041 0.000 2.871 75 T HA 0.284 4.640 4.350 0.011 0.000 0.296 75 T C 1.249 175.984 174.700 0.058 0.000 0.998 75 T CA 1.632 63.752 62.100 0.033 0.000 1.162 75 T CB 0.406 69.276 68.868 0.004 0.000 0.947 75 T HN 1.068 nan 8.240 nan 0.000 0.536 76 G N 2.693 111.521 108.800 0.047 0.000 2.175 76 G HA2 -0.187 3.779 3.960 0.011 0.000 0.244 76 G HA3 -0.187 3.779 3.960 0.011 0.000 0.244 76 G C -0.017 174.909 174.900 0.042 0.000 0.982 76 G CA -0.363 44.760 45.100 0.038 0.000 0.641 76 G HN 0.624 nan 8.290 nan 0.000 0.527 77 E N -0.125 120.119 120.200 0.074 0.000 2.248 77 E HA 0.592 4.948 4.350 0.011 0.000 0.272 77 E C -0.105 176.523 176.600 0.048 0.000 1.008 77 E CA -0.542 55.902 56.400 0.075 0.000 0.856 77 E CB 2.098 31.881 29.700 0.140 0.000 1.120 77 E HN 0.235 nan 8.360 nan 0.000 0.397 78 V N 2.430 122.356 119.914 0.019 0.000 2.326 78 V HA 0.153 4.279 4.120 0.011 0.000 0.281 78 V C 0.424 176.516 176.094 -0.004 0.000 1.015 78 V CA -0.733 61.568 62.300 0.001 0.000 0.823 78 V CB 1.039 32.846 31.823 -0.026 0.000 1.009 78 V HN 0.698 nan 8.190 nan 0.000 0.436 79 S N 4.144 119.850 115.700 0.010 0.000 2.614 79 S HA 0.531 5.007 4.470 0.011 0.000 0.265 79 S C 1.410 176.000 174.600 -0.017 0.000 1.303 79 S CA 0.127 58.329 58.200 0.003 0.000 1.000 79 S CB 1.662 64.880 63.200 0.029 0.000 0.935 79 S HN 0.985 nan 8.310 nan 0.000 0.551 80 A N 0.727 123.533 122.820 -0.023 0.000 1.969 80 A HA 0.013 4.339 4.320 0.011 0.000 0.218 80 A C 1.974 179.545 177.584 -0.023 0.000 1.169 80 A CA 1.415 53.435 52.037 -0.029 0.000 0.635 80 A CB -1.033 17.948 19.000 -0.033 0.000 0.810 80 A HN 0.883 nan 8.150 nan 0.000 0.445 81 E N 0.125 120.319 120.200 -0.010 0.000 2.077 81 E HA -0.128 4.229 4.350 0.011 0.000 0.193 81 E C 1.742 178.337 176.600 -0.009 0.000 0.989 81 E CA 1.257 57.654 56.400 -0.004 0.000 0.800 81 E CB -0.337 29.369 29.700 0.010 0.000 0.746 81 E HN 0.696 nan 8.360 nan 0.000 0.452 82 I N 0.396 120.961 120.570 -0.009 0.000 2.252 82 I HA -0.264 3.912 4.170 0.011 0.000 0.245 82 I C 2.240 178.333 176.117 -0.041 0.000 1.102 82 I CA 1.007 62.297 61.300 -0.017 0.000 1.385 82 I CB -0.238 37.755 38.000 -0.011 0.000 1.064 82 I HN 0.108 nan 8.210 nan 0.000 0.414 83 A N 0.476 123.263 122.820 -0.055 0.000 1.933 83 A HA -0.254 4.072 4.320 0.011 0.000 0.218 83 A C 2.379 179.924 177.584 -0.065 0.000 1.175 83 A CA 1.753 53.737 52.037 -0.088 0.000 0.628 83 A CB -0.487 18.462 19.000 -0.085 0.000 0.814 83 A HN 0.346 nan 8.150 nan 0.000 0.444 84 K N -0.344 120.032 120.400 -0.040 0.000 2.057 84 K HA -0.230 4.096 4.320 0.011 0.000 0.207 84 K C 1.720 178.309 176.600 -0.017 0.000 1.049 84 K CA 1.834 58.105 56.287 -0.027 0.000 0.931 84 K CB -0.248 32.239 32.500 -0.020 0.000 0.714 84 K HN 0.458 nan 8.250 nan 0.000 0.440 85 D N 0.273 120.664 120.400 -0.015 0.000 2.178 85 D HA -0.132 4.515 4.640 0.011 0.000 0.201 85 D C 1.614 177.913 176.300 -0.001 0.000 0.980 85 D CA 0.839 54.836 54.000 -0.006 0.000 0.842 85 D CB 0.129 40.927 40.800 -0.004 0.000 0.948 85 D HN 0.208 nan 8.370 nan 0.000 0.472 86 L N -0.191 121.024 121.223 -0.013 0.000 2.591 86 L HA 0.206 4.552 4.340 0.011 0.000 0.228 86 L C 0.046 176.937 176.870 0.034 0.000 1.133 86 L CA 0.155 54.997 54.840 0.003 0.000 0.880 86 L CB -0.463 41.572 42.059 -0.039 0.000 1.033 86 L HN 0.070 nan 8.230 nan 0.000 0.450 87 N N -0.034 118.677 118.700 0.019 0.000 2.735 87 N HA -0.210 4.536 4.740 0.011 0.000 0.248 87 N C -0.269 175.282 175.510 0.069 0.000 1.083 87 N CA 0.142 53.216 53.050 0.039 0.000 0.703 87 N CB -1.152 37.369 38.487 0.057 0.000 1.005 87 N HN 0.260 nan 8.380 nan 0.000 0.550 88 I N 0.773 121.342 120.570 -0.001 0.000 2.494 88 I HA -0.037 4.139 4.170 0.011 0.000 0.289 88 I C 1.704 177.832 176.117 0.020 0.000 1.106 88 I CA 0.363 61.656 61.300 -0.013 0.000 1.369 88 I CB 0.846 38.691 38.000 -0.257 0.000 1.410 88 I HN 0.280 nan 8.210 nan 0.000 0.523 89 E N 5.442 125.689 120.200 0.078 0.000 2.076 89 E HA -0.069 4.287 4.350 0.011 0.000 0.190 89 E C -0.366 176.109 176.600 -0.209 0.000 0.979 89 E CA 0.953 57.311 56.400 -0.069 0.000 0.807 89 E CB 0.397 30.080 29.700 -0.029 0.000 0.761 89 E HN 0.543 nan 8.360 nan 0.000 0.454 90 Y N -0.691 119.690 120.300 0.135 0.000 2.562 90 Y HA 0.407 4.963 4.550 0.010 0.000 0.343 90 Y C -0.345 175.749 175.900 0.323 0.000 1.025 90 Y CA -1.161 57.088 58.100 0.248 0.000 1.082 90 Y CB 2.049 40.714 38.460 0.342 0.000 1.264 90 Y HN -0.199 nan 8.280 nan 0.000 0.478 91 V N 0.002 120.198 119.914 0.469 0.000 2.925 91 V HA 0.641 4.767 4.120 0.011 0.000 0.311 91 V C -0.908 175.249 176.094 0.105 0.000 1.104 91 V CA -1.199 61.264 62.300 0.272 0.000 0.954 91 V CB 1.988 33.866 31.823 0.092 0.000 1.022 91 V HN 0.654 nan 8.190 nan 0.000 0.427 92 I N 3.794 124.295 120.570 -0.114 0.000 2.353 92 I HA 0.548 4.725 4.170 0.011 0.000 0.293 92 I C -0.574 175.465 176.117 -0.130 0.000 0.992 92 I CA -0.313 60.841 61.300 -0.243 0.000 1.268 92 I CB 1.468 39.210 38.000 -0.429 0.000 1.387 92 I HN 0.513 nan 8.210 nan 0.000 0.478 93 I N 4.723 125.220 120.570 -0.121 0.000 2.498 93 I HA 0.435 4.611 4.170 0.011 0.000 0.290 93 I C 0.753 176.813 176.117 -0.094 0.000 1.032 93 I CA -0.431 60.802 61.300 -0.112 0.000 1.073 93 I CB 1.930 39.839 38.000 -0.152 0.000 1.251 93 I HN 0.847 nan 8.210 nan 0.000 0.426 94 G N 3.409 112.181 108.800 -0.046 0.000 2.147 94 G HA2 -0.247 3.720 3.960 0.011 0.000 0.244 94 G HA3 -0.247 3.720 3.960 0.011 0.000 0.244 94 G C 0.317 175.233 174.900 0.026 0.000 1.005 94 G CA -0.246 44.851 45.100 -0.005 0.000 0.713 94 G HN 0.792 nan 8.290 nan 0.000 0.515 95 H N 1.081 120.116 119.070 -0.060 0.000 3.001 95 H HA 0.055 4.618 4.556 0.010 0.000 0.334 95 H C 2.135 177.443 175.328 -0.033 0.000 1.034 95 H CA 0.920 56.936 56.048 -0.054 0.000 1.420 95 H CB 0.477 30.178 29.762 -0.102 0.000 1.405 95 H HN 0.588 nan 8.280 nan 0.000 0.593 96 H N 3.652 122.565 119.070 -0.262 0.000 2.457 96 H HA -0.130 4.432 4.556 0.010 0.000 0.297 96 H C 0.940 176.283 175.328 0.026 0.000 1.092 96 H CA 1.607 57.583 56.048 -0.120 0.000 1.309 96 H CB 0.100 29.730 29.762 -0.219 0.000 1.382 96 H HN 0.675 nan 8.280 nan 0.000 0.535 97 E N 0.659 120.645 120.200 -0.356 0.000 2.150 97 E HA -0.050 4.306 4.350 0.011 0.000 0.193 97 E C 2.461 179.171 176.600 0.184 0.000 0.985 97 E CA 0.435 56.766 56.400 -0.116 0.000 0.814 97 E CB 0.147 29.858 29.700 0.018 0.000 0.752 97 E HN 0.509 nan 8.360 nan 0.000 0.466 98 R N 0.257 120.872 120.500 0.191 0.000 2.127 98 R HA 0.070 4.416 4.340 0.011 0.000 0.217 98 R C 2.180 178.592 176.300 0.186 0.000 1.074 98 R CA 0.475 56.740 56.100 0.275 0.000 0.991 98 R CB -0.032 30.344 30.300 0.128 0.000 0.895 98 R HN 0.066 nan 8.270 nan 0.000 0.450 99 R N 0.718 121.267 120.500 0.081 0.000 2.115 99 R HA -0.081 4.266 4.340 0.011 0.000 0.230 99 R C 2.204 178.469 176.300 -0.058 0.000 1.111 99 R CA 1.101 57.219 56.100 0.031 0.000 0.976 99 R CB -0.025 30.297 30.300 0.037 0.000 0.870 99 R HN 0.104 nan 8.270 nan 0.000 0.445 100 K N -0.267 120.045 120.400 -0.147 0.000 2.099 100 K HA -0.060 4.266 4.320 0.011 0.000 0.203 100 K C 1.090 177.411 176.600 -0.465 0.000 1.047 100 K CA 1.079 57.144 56.287 -0.369 0.000 0.963 100 K CB 0.227 32.368 32.500 -0.598 0.000 0.759 100 K HN 0.166 nan 8.250 nan 0.000 0.451 101 Y N -1.789 118.412 120.300 -0.165 0.000 2.481 101 Y HA 0.163 4.719 4.550 0.010 0.000 0.258 101 Y C 0.519 175.990 175.900 -0.715 0.000 1.103 101 Y CA -0.279 57.547 58.100 -0.455 0.000 1.287 101 Y CB 0.727 38.852 38.460 -0.559 0.000 1.108 101 Y HN -0.067 nan 8.280 nan 0.000 0.529 102 F N -1.546 118.446 119.950 0.069 0.000 2.791 102 F HA 0.272 4.805 4.527 0.009 0.000 0.316 102 F C -0.098 175.812 175.800 0.183 0.000 1.134 102 F CA -0.649 57.433 58.000 0.137 0.000 1.222 102 F CB -0.354 38.717 39.000 0.118 0.000 1.034 102 F HN 0.038 nan 8.300 nan 0.000 0.516 103 H N -0.570 118.575 119.070 0.124 0.000 2.921 103 H HA -0.245 4.319 4.556 0.014 0.000 0.281 103 H C 0.636 176.014 175.328 0.084 0.000 1.165 103 H CA 0.808 56.906 56.048 0.084 0.000 1.151 103 H CB -1.315 28.494 29.762 0.078 0.000 1.311 103 H HN 0.486 nan 8.280 nan 0.000 0.361 104 E N 1.774 122.073 120.200 0.166 0.000 2.299 104 E HA 0.217 4.574 4.350 0.011 0.000 0.272 104 E C 0.657 177.303 176.600 0.076 0.000 1.043 104 E CA 0.381 56.847 56.400 0.110 0.000 0.895 104 E CB 0.634 30.391 29.700 0.094 0.000 1.011 104 E HN 0.425 nan 8.360 nan 0.000 0.432 105 T N 0.854 115.445 114.554 0.062 0.000 2.938 105 T HA 0.201 4.557 4.350 0.011 0.000 0.285 105 T C 0.755 175.484 174.700 0.048 0.000 1.028 105 T CA -0.841 61.292 62.100 0.054 0.000 1.005 105 T CB 1.137 70.036 68.868 0.052 0.000 1.157 105 T HN 0.299 nan 8.240 nan 0.000 0.550 106 D N -0.038 120.395 120.400 0.056 0.000 2.178 106 D HA -0.094 4.553 4.640 0.011 0.000 0.201 106 D C 1.768 178.102 176.300 0.057 0.000 0.980 106 D CA 1.208 55.251 54.000 0.072 0.000 0.842 106 D CB -0.023 40.818 40.800 0.069 0.000 0.948 106 D HN 0.724 nan 8.370 nan 0.000 0.472 107 E N 1.183 121.402 120.200 0.032 0.000 2.107 107 E HA -0.128 4.229 4.350 0.011 0.000 0.191 107 E C 1.369 177.959 176.600 -0.017 0.000 0.982 107 E CA 1.038 57.445 56.400 0.011 0.000 0.809 107 E CB -0.034 29.670 29.700 0.005 0.000 0.756 107 E HN 0.100 nan 8.360 nan 0.000 0.459 108 D N -0.295 120.091 120.400 -0.023 0.000 2.117 108 D HA -0.133 4.514 4.640 0.011 0.000 0.197 108 D C 2.021 178.282 176.300 -0.065 0.000 0.987 108 D CA 1.235 55.196 54.000 -0.064 0.000 0.829 108 D CB -0.267 40.508 40.800 -0.042 0.000 0.961 108 D HN 0.124 nan 8.370 nan 0.000 0.460 109 V N 1.168 121.065 119.914 -0.028 0.000 2.287 109 V HA -0.260 3.866 4.120 0.011 0.000 0.248 109 V C 2.617 178.684 176.094 -0.045 0.000 1.053 109 V CA 1.834 64.105 62.300 -0.047 0.000 1.027 109 V CB -0.487 31.329 31.823 -0.012 0.000 0.646 109 V HN 0.144 nan 8.190 nan 0.000 0.447 110 R N 0.195 120.708 120.500 0.021 0.000 2.080 110 R HA -0.222 4.124 4.340 0.011 0.000 0.236 110 R C 2.280 178.569 176.300 -0.019 0.000 1.137 110 R CA 2.235 58.361 56.100 0.044 0.000 0.943 110 R CB -0.285 30.049 30.300 0.056 0.000 0.846 110 R HN 0.623 nan 8.270 nan 0.000 0.431 111 E N 0.022 120.188 120.200 -0.057 0.000 2.153 111 E HA -0.177 4.179 4.350 0.011 0.000 0.194 111 E C 2.017 178.546 176.600 -0.118 0.000 0.988 111 E CA 1.318 57.659 56.400 -0.099 0.000 0.811 111 E CB 0.105 29.712 29.700 -0.155 0.000 0.746 111 E HN 0.367 nan 8.360 nan 0.000 0.466 112 K N 0.376 120.703 120.400 -0.121 0.000 2.057 112 K HA -0.123 4.203 4.320 0.011 0.000 0.206 112 K C 2.126 178.668 176.600 -0.096 0.000 1.050 112 K CA 0.656 56.872 56.287 -0.118 0.000 0.935 112 K CB -0.072 32.357 32.500 -0.118 0.000 0.715 112 K HN 0.020 nan 8.250 nan 0.000 0.439 113 L N 1.574 122.741 121.223 -0.092 0.000 2.056 113 L HA -0.165 4.182 4.340 0.011 0.000 0.207 113 L C 2.401 179.239 176.870 -0.053 0.000 1.078 113 L CA 1.673 56.464 54.840 -0.083 0.000 0.749 113 L CB -0.390 41.615 42.059 -0.090 0.000 0.901 113 L HN 0.191 nan 8.230 nan 0.000 0.433 114 Q N -0.777 118.999 119.800 -0.041 0.000 2.084 114 Q HA -0.226 4.120 4.340 0.011 0.000 0.202 114 Q C 2.113 178.091 176.000 -0.038 0.000 0.978 114 Q CA 1.859 57.643 55.803 -0.032 0.000 0.844 114 Q CB -0.173 28.549 28.738 -0.026 0.000 0.898 114 Q HN 0.672 nan 8.270 nan 0.000 0.426 115 A N -0.123 122.666 122.820 -0.052 0.000 1.930 115 A HA -0.139 4.187 4.320 0.011 0.000 0.217 115 A C 2.237 179.795 177.584 -0.043 0.000 1.175 115 A CA 1.688 53.696 52.037 -0.049 0.000 0.627 115 A CB -0.445 18.515 19.000 -0.067 0.000 0.815 115 A HN 0.389 nan 8.150 nan 0.000 0.443 116 S N 0.005 115.675 115.700 -0.049 0.000 2.355 116 S HA -0.056 4.420 4.470 0.011 0.000 0.222 116 S C 1.781 176.357 174.600 -0.041 0.000 1.031 116 S CA 1.438 59.612 58.200 -0.044 0.000 0.993 116 S CB -0.435 62.737 63.200 -0.046 0.000 0.859 116 S HN 0.509 nan 8.310 nan 0.000 0.453 117 L N 1.231 122.429 121.223 -0.042 0.000 2.217 117 L HA -0.001 4.345 4.340 0.011 0.000 0.211 117 L C 2.479 179.331 176.870 -0.029 0.000 1.107 117 L CA 0.925 55.742 54.840 -0.039 0.000 0.783 117 L CB -0.363 41.671 42.059 -0.041 0.000 0.919 117 L HN 0.255 nan 8.230 nan 0.000 0.442 118 K N 0.398 120.783 120.400 -0.026 0.000 2.097 118 K HA -0.112 4.214 4.320 0.011 0.000 0.205 118 K C 1.105 177.695 176.600 -0.017 0.000 1.050 118 K CA 1.071 57.347 56.287 -0.018 0.000 0.938 118 K CB 0.149 32.639 32.500 -0.015 0.000 0.718 118 K HN 0.327 nan 8.250 nan 0.000 0.442 119 N N 1.350 120.037 118.700 -0.022 0.000 2.279 119 N HA 0.034 4.780 4.740 0.011 0.000 0.226 119 N C -0.917 174.576 175.510 -0.027 0.000 1.126 119 N CA 0.118 53.156 53.050 -0.021 0.000 0.846 119 N CB 0.347 38.822 38.487 -0.021 0.000 1.050 119 N HN 0.219 nan 8.380 nan 0.000 0.502 120 N N 0.256 118.938 118.700 -0.030 0.000 2.725 120 N HA -0.174 4.573 4.740 0.011 0.000 0.249 120 N C -0.966 174.509 175.510 -0.058 0.000 1.103 120 N CA 0.387 53.414 53.050 -0.038 0.000 0.707 120 N CB -1.146 37.324 38.487 -0.028 0.000 1.043 120 N HN 0.318 nan 8.380 nan 0.000 0.553 121 L N 0.080 121.267 121.223 -0.060 0.000 2.334 121 L HA 0.370 4.717 4.340 0.011 0.000 0.277 121 L C 0.669 177.482 176.870 -0.094 0.000 1.075 121 L CA -0.569 54.223 54.840 -0.080 0.000 0.804 121 L CB 1.085 43.114 42.059 -0.049 0.000 1.174 121 L HN 0.025 nan 8.230 nan 0.000 0.438 122 K N 1.896 122.193 120.400 -0.173 0.000 2.172 122 K HA 0.662 4.988 4.320 0.011 0.000 0.276 122 K C -0.522 176.109 176.600 0.051 0.000 1.013 122 K CA -0.418 55.788 56.287 -0.136 0.000 0.913 122 K CB 1.702 33.974 32.500 -0.380 0.000 1.055 122 K HN 0.677 nan 8.250 nan 0.000 0.461 123 A N 2.292 125.159 122.820 0.077 0.000 2.330 123 A HA 0.482 4.809 4.320 0.011 0.000 0.327 123 A C -0.720 176.904 177.584 0.067 0.000 1.155 123 A CA -0.749 51.331 52.037 0.073 0.000 0.803 123 A CB 1.105 20.083 19.000 -0.037 0.000 1.208 123 A HN 0.453 nan 8.150 nan 0.000 0.477 124 V N 3.574 123.520 119.914 0.052 0.000 2.294 124 V HA 0.283 4.410 4.120 0.011 0.000 0.272 124 V C -0.318 175.704 176.094 -0.120 0.000 1.027 124 V CA -0.355 61.916 62.300 -0.050 0.000 0.823 124 V CB 0.885 32.684 31.823 -0.041 0.000 1.030 124 V HN 0.599 nan 8.190 nan 0.000 0.457 125 V N 4.257 124.087 119.914 -0.139 0.000 2.370 125 V HA 0.348 4.474 4.120 0.011 0.000 0.279 125 V C 0.221 176.259 176.094 -0.093 0.000 1.029 125 V CA -0.442 61.737 62.300 -0.201 0.000 0.870 125 V CB 1.199 32.726 31.823 -0.493 0.000 0.984 125 V HN 0.886 nan 8.190 nan 0.000 0.451 126 C N 6.212 125.456 119.300 -0.093 0.000 2.358 126 C HA 0.933 5.400 4.460 0.011 0.000 0.342 126 C C -0.111 174.910 174.990 0.052 0.000 1.234 126 C CA -0.688 58.240 59.018 -0.151 0.000 1.969 126 C CB -0.021 27.613 27.740 -0.177 0.000 2.346 126 C HN 0.889 nan 8.230 nan 0.000 0.525 127 F N -0.330 119.627 119.950 0.011 0.000 2.779 127 F HA 0.935 5.468 4.527 0.010 0.000 0.316 127 F C -0.129 175.714 175.800 0.072 0.000 1.164 127 F CA -0.378 57.665 58.000 0.071 0.000 0.924 127 F CB 1.156 40.256 39.000 0.167 0.000 1.348 127 F HN 1.005 nan 8.300 nan 0.000 0.467 128 G N 0.311 109.320 108.800 0.348 0.000 2.340 128 G HA2 0.443 4.409 3.960 0.011 0.000 0.300 128 G HA3 0.443 4.409 3.960 0.011 0.000 0.300 128 G C -2.468 172.576 174.900 0.239 0.000 1.488 128 G CA -0.705 44.565 45.100 0.283 0.000 0.878 128 G HN 1.039 nan 8.290 nan 0.000 0.618 129 E N 0.038 120.426 120.200 0.313 0.000 2.212 129 E HA 0.700 5.056 4.350 0.011 0.000 0.270 129 E C 0.519 177.260 176.600 0.235 0.000 0.956 129 E CA -0.096 56.448 56.400 0.240 0.000 0.825 129 E CB 1.720 31.555 29.700 0.227 0.000 1.167 129 E HN 0.948 nan 8.360 nan 0.000 0.400 130 S N 2.095 117.887 115.700 0.153 0.000 2.634 130 S HA 0.071 4.548 4.470 0.011 0.000 0.261 130 S C 1.231 175.945 174.600 0.190 0.000 1.271 130 S CA -0.505 57.778 58.200 0.137 0.000 0.985 130 S CB 0.625 63.869 63.200 0.073 0.000 0.968 130 S HN 0.577 nan 8.310 nan 0.000 0.568 131 L N 0.897 122.232 121.223 0.187 0.000 2.046 131 L HA -0.005 4.341 4.340 0.011 0.000 0.208 131 L C 2.871 179.789 176.870 0.080 0.000 1.077 131 L CA 2.420 57.371 54.840 0.184 0.000 0.747 131 L CB -1.250 40.909 42.059 0.167 0.000 0.896 131 L HN 0.939 nan 8.230 nan 0.000 0.432 132 E N -0.834 119.402 120.200 0.060 0.000 2.077 132 E HA -0.278 4.078 4.350 0.011 0.000 0.193 132 E C 2.164 178.775 176.600 0.019 0.000 0.989 132 E CA 1.710 58.129 56.400 0.032 0.000 0.800 132 E CB -0.303 29.413 29.700 0.028 0.000 0.746 132 E HN 0.791 nan 8.360 nan 0.000 0.452 133 Q N -0.757 119.062 119.800 0.031 0.000 2.079 133 Q HA -0.049 4.298 4.340 0.011 0.000 0.200 133 Q C 2.523 178.517 176.000 -0.010 0.000 0.974 133 Q CA 1.723 57.539 55.803 0.021 0.000 0.840 133 Q CB -0.246 28.520 28.738 0.047 0.000 0.898 133 Q HN 0.259 nan 8.270 nan 0.000 0.430 134 R N 0.979 121.458 120.500 -0.036 0.000 2.092 134 R HA -0.139 4.207 4.340 0.011 0.000 0.231 134 R C 1.644 177.865 176.300 -0.131 0.000 1.119 134 R CA 1.330 57.344 56.100 -0.142 0.000 0.970 134 R CB 0.127 30.216 30.300 -0.350 0.000 0.864 134 R HN 0.259 nan 8.270 nan 0.000 0.440 135 E N -0.026 120.124 120.200 -0.084 0.000 2.268 135 E HA -0.167 4.189 4.350 0.011 0.000 0.195 135 E C 1.348 177.921 176.600 -0.044 0.000 0.995 135 E CA 0.793 57.156 56.400 -0.062 0.000 0.836 135 E CB 0.188 29.870 29.700 -0.030 0.000 0.763 135 E HN 0.469 nan 8.360 nan 0.000 0.491 136 Q N 0.390 120.170 119.800 -0.034 0.000 2.280 136 Q HA 0.042 4.389 4.340 0.011 0.000 0.202 136 Q C -0.492 175.490 176.000 -0.030 0.000 0.903 136 Q CA -0.241 55.547 55.803 -0.025 0.000 0.948 136 Q CB 0.340 29.070 28.738 -0.012 0.000 1.058 136 Q HN 0.147 nan 8.270 nan 0.000 0.493 137 N N 0.749 119.421 118.700 -0.046 0.000 2.735 137 N HA -0.184 4.562 4.740 0.011 0.000 0.248 137 N C -0.434 175.054 175.510 -0.037 0.000 1.083 137 N CA 1.008 54.028 53.050 -0.049 0.000 0.703 137 N CB -0.927 37.535 38.487 -0.042 0.000 1.005 137 N HN 0.343 nan 8.380 nan 0.000 0.550 138 K N -1.242 119.140 120.400 -0.030 0.000 2.373 138 K HA 0.199 4.525 4.320 0.011 0.000 0.202 138 K C 1.267 177.865 176.600 -0.004 0.000 1.025 138 K CA 0.197 56.476 56.287 -0.014 0.000 1.115 138 K CB 0.449 32.948 32.500 -0.002 0.000 0.858 138 K HN 0.161 nan 8.250 nan 0.000 0.525 139 T N 2.066 116.610 114.554 -0.016 0.000 2.597 139 T HA -0.190 4.167 4.350 0.011 0.000 0.267 139 T C 1.790 176.497 174.700 0.012 0.000 1.053 139 T CA 1.467 63.570 62.100 0.006 0.000 1.165 139 T CB -0.153 68.692 68.868 -0.038 0.000 0.863 139 T HN 0.184 nan 8.240 nan 0.000 0.427 140 I N 0.606 121.167 120.570 -0.015 0.000 2.252 140 I HA -0.138 4.038 4.170 0.011 0.000 0.245 140 I C 2.794 178.898 176.117 -0.021 0.000 1.102 140 I CA 1.314 62.600 61.300 -0.022 0.000 1.385 140 I CB -0.429 37.552 38.000 -0.032 0.000 1.064 140 I HN 0.359 nan 8.210 nan 0.000 0.414 141 E N 1.067 121.257 120.200 -0.017 0.000 2.058 141 E HA -0.210 4.146 4.350 0.011 0.000 0.194 141 E C 2.334 178.927 176.600 -0.012 0.000 0.997 141 E CA 1.767 58.156 56.400 -0.018 0.000 0.801 141 E CB 0.125 29.817 29.700 -0.014 0.000 0.746 141 E HN 0.265 nan 8.360 nan 0.000 0.450 142 V N 1.189 121.109 119.914 0.011 0.000 2.307 142 V HA -0.259 3.867 4.120 0.011 0.000 0.245 142 V C 2.427 178.538 176.094 0.029 0.000 1.045 142 V CA 1.720 64.039 62.300 0.032 0.000 1.024 142 V CB -0.378 31.485 31.823 0.066 0.000 0.651 142 V HN 0.322 nan 8.190 nan 0.000 0.449 143 I N -0.076 120.520 120.570 0.043 0.000 2.286 143 I HA -0.225 3.952 4.170 0.011 0.000 0.248 143 I C 2.519 178.553 176.117 -0.138 0.000 1.115 143 I CA 1.730 63.040 61.300 0.017 0.000 1.392 143 I CB -0.626 37.433 38.000 0.097 0.000 1.065 143 I HN 0.325 nan 8.210 nan 0.000 0.418 144 T N 0.424 114.915 114.554 -0.105 0.000 2.684 144 T HA -0.259 4.097 4.350 0.011 0.000 0.267 144 T C 1.940 176.546 174.700 -0.157 0.000 1.036 144 T CA 1.535 63.552 62.100 -0.138 0.000 1.148 144 T CB -0.207 68.607 68.868 -0.091 0.000 0.863 144 T HN 0.301 nan 8.240 nan 0.000 0.436 145 K N 0.701 121.040 120.400 -0.103 0.000 2.057 145 K HA -0.123 4.203 4.320 0.011 0.000 0.207 145 K C 2.490 179.026 176.600 -0.107 0.000 1.049 145 K CA 1.272 57.507 56.287 -0.086 0.000 0.931 145 K CB -0.058 32.419 32.500 -0.039 0.000 0.714 145 K HN 0.394 nan 8.250 nan 0.000 0.440 146 Q N -0.130 119.608 119.800 -0.103 0.000 2.079 146 Q HA -0.122 4.224 4.340 0.011 0.000 0.200 146 Q C 2.120 177.979 176.000 -0.235 0.000 0.974 146 Q CA 1.463 57.225 55.803 -0.069 0.000 0.840 146 Q CB 0.112 28.866 28.738 0.026 0.000 0.898 146 Q HN 0.151 nan 8.270 nan 0.000 0.430 147 V N 1.181 120.776 119.914 -0.532 0.000 2.307 147 V HA -0.236 3.890 4.120 0.011 0.000 0.245 147 V C 1.992 177.541 176.094 -0.909 0.000 1.045 147 V CA 1.659 63.391 62.300 -0.946 0.000 1.024 147 V CB -0.374 30.996 31.823 -0.755 0.000 0.651 147 V HN 0.271 nan 8.190 nan 0.000 0.449 148 K N 0.187 120.301 120.400 -0.477 0.000 2.211 148 K HA -0.139 4.187 4.320 0.011 0.000 0.204 148 K C 2.169 178.607 176.600 -0.270 0.000 1.047 148 K CA 1.261 57.353 56.287 -0.324 0.000 0.935 148 K CB -0.347 32.038 32.500 -0.190 0.000 0.728 148 K HN 0.497 nan 8.250 nan 0.000 0.452 149 A N 0.749 123.429 122.820 -0.234 0.000 2.019 149 A HA -0.145 4.182 4.320 0.011 0.000 0.219 149 A C 1.670 179.267 177.584 0.021 0.000 1.164 149 A CA 1.416 53.418 52.037 -0.058 0.000 0.644 149 A CB -0.405 18.627 19.000 0.054 0.000 0.805 149 A HN 0.514 nan 8.150 nan 0.000 0.449 150 F N -4.941 114.971 119.950 -0.062 0.000 2.876 150 F HA 0.357 4.890 4.527 0.009 0.000 0.344 150 F C 1.265 177.029 175.800 -0.060 0.000 1.029 150 F CA 0.142 58.108 58.000 -0.056 0.000 1.154 150 F CB -0.078 38.893 39.000 -0.049 0.000 1.040 150 F HN -0.116 nan 8.300 nan 0.000 0.576 151 V N 3.086 122.717 119.914 -0.473 0.000 2.594 151 V HA -0.239 3.888 4.120 0.011 0.000 0.253 151 V C 2.189 178.240 176.094 -0.071 0.000 1.069 151 V CA 2.806 64.932 62.300 -0.290 0.000 1.082 151 V CB -0.590 31.003 31.823 -0.383 0.000 0.680 151 V HN 0.610 nan 8.190 nan 0.000 0.469 152 D N -0.647 119.719 120.400 -0.057 0.000 2.264 152 D HA -0.194 4.452 4.640 0.011 0.000 0.208 152 D C 1.922 178.226 176.300 0.005 0.000 0.966 152 D CA 1.061 55.056 54.000 -0.008 0.000 0.864 152 D CB -0.300 40.490 40.800 -0.016 0.000 0.933 152 D HN 0.504 nan 8.370 nan 0.000 0.499 153 L N 0.320 121.548 121.223 0.008 0.000 2.291 153 L HA 0.085 4.431 4.340 0.011 0.000 0.214 153 L C 1.153 177.998 176.870 -0.041 0.000 1.120 153 L CA 0.158 55.000 54.840 0.003 0.000 0.799 153 L CB -0.222 41.854 42.059 0.029 0.000 0.925 153 L HN -0.095 nan 8.230 nan 0.000 0.446 154 I N 1.741 122.250 120.570 -0.102 0.000 2.505 154 I HA -0.081 4.096 4.170 0.011 0.000 0.287 154 I C 0.824 176.798 176.117 -0.239 0.000 1.104 154 I CA 0.152 61.272 61.300 -0.301 0.000 1.387 154 I CB 0.419 38.006 38.000 -0.689 0.000 1.404 154 I HN 0.199 nan 8.210 nan 0.000 0.528 155 D N 4.210 124.525 120.400 -0.142 0.000 2.454 155 D HA -0.017 4.629 4.640 0.011 0.000 0.214 155 D C 0.298 176.634 176.300 0.060 0.000 1.088 155 D CA 0.128 54.134 54.000 0.010 0.000 0.855 155 D CB 0.286 41.099 40.800 0.021 0.000 1.025 155 D HN 0.374 nan 8.370 nan 0.000 0.502 156 N N 0.241 118.920 118.700 -0.035 0.000 2.491 156 N HA 0.136 4.883 4.740 0.011 0.000 0.274 156 N C -0.934 174.568 175.510 -0.013 0.000 1.023 156 N CA -0.472 52.607 53.050 0.050 0.000 0.902 156 N CB 0.838 39.345 38.487 0.032 0.000 1.267 156 N HN -0.165 nan 8.380 nan 0.000 0.503 157 F N 0.941 120.917 119.950 0.044 0.000 2.804 157 F HA 0.163 4.696 4.527 0.011 0.000 0.303 157 F C 1.402 177.238 175.800 0.059 0.000 1.154 157 F CA 0.006 58.037 58.000 0.052 0.000 1.401 157 F CB 0.445 39.472 39.000 0.045 0.000 1.106 157 F HN 0.397 nan 8.300 nan 0.000 0.568 158 D N -0.860 119.643 120.400 0.171 0.000 2.301 158 D HA -0.018 4.628 4.640 0.011 0.000 0.206 158 D C 1.458 177.829 176.300 0.118 0.000 0.979 158 D CA 0.648 54.734 54.000 0.144 0.000 0.874 158 D CB -0.085 40.794 40.800 0.131 0.000 0.968 158 D HN 0.168 nan 8.370 nan 0.000 0.510 159 N N 0.032 118.768 118.700 0.062 0.000 2.336 159 N HA 0.031 4.777 4.740 0.011 0.000 0.189 159 N C -0.227 175.289 175.510 0.011 0.000 1.113 159 N CA 0.164 53.235 53.050 0.035 0.000 0.858 159 N CB 1.491 39.974 38.487 -0.008 0.000 0.970 159 N HN -0.013 nan 8.380 nan 0.000 0.471 160 V N 1.837 121.738 119.914 -0.021 0.000 2.409 160 V HA 0.435 4.561 4.120 0.011 0.000 0.291 160 V C -0.496 175.586 176.094 -0.020 0.000 1.020 160 V CA -0.771 61.506 62.300 -0.038 0.000 0.848 160 V CB 1.761 33.525 31.823 -0.097 0.000 0.990 160 V HN -0.118 nan 8.190 nan 0.000 0.430 161 I N 5.875 126.407 120.570 -0.064 0.000 2.389 161 I HA 0.441 4.617 4.170 0.011 0.000 0.288 161 I C -0.157 175.912 176.117 -0.081 0.000 0.999 161 I CA -0.073 61.135 61.300 -0.154 0.000 1.129 161 I CB 1.565 39.249 38.000 -0.528 0.000 1.288 161 I HN 0.371 nan 8.210 nan 0.000 0.444 162 L N 6.168 127.404 121.223 0.021 0.000 2.375 162 L HA 0.641 4.987 4.340 0.011 0.000 0.271 162 L C -0.453 176.369 176.870 -0.079 0.000 1.107 162 L CA -0.862 54.042 54.840 0.107 0.000 0.806 162 L CB 1.147 43.414 42.059 0.348 0.000 1.146 162 L HN 0.251 nan 8.230 nan 0.000 0.447 163 V N 2.055 121.806 119.914 -0.273 0.000 2.525 163 V HA 0.202 4.329 4.120 0.011 0.000 0.299 163 V C -1.012 174.683 176.094 -0.665 0.000 1.034 163 V CA -0.635 61.463 62.300 -0.337 0.000 0.863 163 V CB 1.692 33.374 31.823 -0.236 0.000 0.999 163 V HN 0.455 nan 8.190 nan 0.000 0.423 164 Y N 4.204 124.149 120.300 -0.592 0.000 2.365 164 Y HA 0.443 4.999 4.550 0.010 0.000 0.340 164 Y C 0.376 176.065 175.900 -0.352 0.000 1.016 164 Y CA -0.617 57.161 58.100 -0.537 0.000 1.196 164 Y CB 0.893 39.164 38.460 -0.315 0.000 1.167 164 Y HN 0.672 nan 8.280 nan 0.000 0.509 165 E N 9.010 128.692 120.200 -0.863 0.000 2.063 165 E HA 0.217 4.573 4.350 0.011 0.000 0.265 165 E C -2.509 173.455 176.600 -1.060 0.000 0.919 165 E CA -2.280 53.601 56.400 -0.865 0.000 0.756 165 E CB 0.880 30.220 29.700 -0.600 0.000 1.120 165 E HN 0.458 nan 8.360 nan 0.000 0.414 166 P HA 0.019 nan 4.420 nan 0.000 0.256 166 P C 0.630 177.451 177.300 -0.798 0.000 1.688 166 P CA 0.121 62.667 63.100 -0.923 0.000 1.162 166 P CB 0.043 31.216 31.700 -0.879 0.000 1.870 167 L N 1.419 122.366 121.223 -0.460 0.000 2.187 167 L HA -0.114 4.232 4.340 0.011 0.000 0.213 167 L C 2.452 179.205 176.870 -0.194 0.000 1.100 167 L CA 1.246 55.872 54.840 -0.356 0.000 0.765 167 L CB -1.119 40.819 42.059 -0.201 0.000 0.904 167 L HN 0.390 nan 8.230 nan 0.000 0.437 168 W N 0.611 121.859 121.300 -0.088 0.000 2.525 168 W HA 0.042 4.708 4.660 0.010 0.000 0.259 168 W C 1.503 178.007 176.519 -0.025 0.000 1.253 168 W CA 0.708 58.035 57.345 -0.031 0.000 1.262 168 W CB -0.587 28.882 29.460 0.016 0.000 1.122 168 W HN 0.154 nan 8.180 nan 0.000 0.607 169 A N 0.454 122.853 122.820 -0.703 0.000 2.470 169 A HA 0.389 4.715 4.320 0.011 0.000 0.251 169 A C 0.292 177.654 177.584 -0.370 0.000 1.245 169 A CA -0.270 51.404 52.037 -0.605 0.000 0.932 169 A CB -0.331 18.043 19.000 -1.044 0.000 1.037 169 A HN 0.161 nan 8.150 nan 0.000 0.522 170 I N -0.331 120.040 120.570 -0.332 0.000 2.354 170 I HA 0.508 4.685 4.170 0.011 0.000 0.286 170 I C 1.260 177.304 176.117 -0.122 0.000 1.007 170 I CA 0.343 61.501 61.300 -0.237 0.000 1.167 170 I CB 1.451 39.243 38.000 -0.345 0.000 1.320 170 I HN 0.334 nan 8.210 nan 0.000 0.458 171 G N 3.907 112.671 108.800 -0.060 0.000 2.299 171 G HA2 -0.294 3.673 3.960 0.011 0.000 0.237 171 G HA3 -0.294 3.673 3.960 0.011 0.000 0.237 171 G C 0.458 175.355 174.900 -0.005 0.000 1.027 171 G CA 0.301 45.394 45.100 -0.012 0.000 0.619 171 G HN 0.663 nan 8.290 nan 0.000 0.513 172 T N -1.465 113.081 114.554 -0.013 0.000 2.770 172 T HA 0.548 4.904 4.350 0.011 0.000 0.281 172 T C 1.540 176.248 174.700 0.014 0.000 0.981 172 T CA 0.681 62.790 62.100 0.015 0.000 0.955 172 T CB 1.555 70.451 68.868 0.046 0.000 1.060 172 T HN 1.269 nan 8.240 nan 0.000 0.531 173 G N -0.106 108.714 108.800 0.033 0.000 3.181 173 G HA2 0.204 4.171 3.960 0.011 0.000 0.219 173 G HA3 0.204 4.171 3.960 0.011 0.000 0.219 173 G C 0.296 175.224 174.900 0.045 0.000 1.182 173 G CA -0.421 44.698 45.100 0.032 0.000 0.791 173 G HN 0.638 nan 8.290 nan 0.000 0.537 174 K N 0.102 120.539 120.400 0.061 0.000 2.156 174 K HA 0.541 4.867 4.320 0.011 0.000 0.254 174 K C -1.072 175.556 176.600 0.046 0.000 0.950 174 K CA -0.533 55.818 56.287 0.107 0.000 0.849 174 K CB 2.076 34.712 32.500 0.227 0.000 1.100 174 K HN -0.017 nan 8.250 nan 0.000 0.434 175 T N -0.146 114.454 114.554 0.077 0.000 2.887 175 T HA 0.540 4.896 4.350 0.011 0.000 0.288 175 T C -1.190 173.553 174.700 0.072 0.000 1.021 175 T CA -0.618 61.487 62.100 0.009 0.000 1.000 175 T CB 1.251 70.132 68.868 0.021 0.000 1.034 175 T HN 0.624 nan 8.240 nan 0.000 0.467 176 A N 3.416 126.213 122.820 -0.039 0.000 2.289 176 A HA 0.614 4.940 4.320 0.011 0.000 0.298 176 A C 0.835 178.487 177.584 0.114 0.000 1.208 176 A CA -0.484 51.624 52.037 0.119 0.000 0.845 176 A CB -0.080 18.926 19.000 0.010 0.000 1.125 176 A HN 1.018 nan 8.150 nan 0.000 0.517 177 T N 1.041 115.688 114.554 0.155 0.000 2.868 177 T HA 0.366 4.722 4.350 0.011 0.000 0.292 177 T C -1.871 172.835 174.700 0.009 0.000 1.028 177 T CA -1.284 60.856 62.100 0.068 0.000 1.059 177 T CB 0.705 69.617 68.868 0.073 0.000 0.991 177 T HN 0.313 nan 8.240 nan 0.000 0.531 178 P HA -0.062 nan 4.420 nan 0.000 0.218 178 P C 1.268 178.528 177.300 -0.067 0.000 1.148 178 P CA 1.056 64.090 63.100 -0.110 0.000 0.822 178 P CB 0.075 31.724 31.700 -0.084 0.000 0.784 179 E N -0.656 119.536 120.200 -0.013 0.000 2.106 179 E HA -0.182 4.174 4.350 0.011 0.000 0.192 179 E C 2.152 178.776 176.600 0.040 0.000 0.984 179 E CA 0.870 57.274 56.400 0.007 0.000 0.806 179 E CB -0.302 29.407 29.700 0.014 0.000 0.750 179 E HN 0.381 nan 8.360 nan 0.000 0.458 180 Q N 0.069 119.922 119.800 0.088 0.000 2.119 180 Q HA -0.091 4.256 4.340 0.011 0.000 0.201 180 Q C 2.188 178.324 176.000 0.226 0.000 0.972 180 Q CA 1.216 57.121 55.803 0.169 0.000 0.847 180 Q CB -0.063 28.851 28.738 0.293 0.000 0.903 180 Q HN 0.234 nan 8.270 nan 0.000 0.433 181 A N 0.783 123.706 122.820 0.173 0.000 1.877 181 A HA -0.279 4.047 4.320 0.011 0.000 0.216 181 A C 2.042 179.709 177.584 0.138 0.000 1.186 181 A CA 1.754 53.907 52.037 0.192 0.000 0.620 181 A CB -0.616 18.224 19.000 -0.265 0.000 0.822 181 A HN 0.306 nan 8.150 nan 0.000 0.443 182 Q N -0.072 119.721 119.800 -0.013 0.000 2.096 182 Q HA -0.135 4.211 4.340 0.011 0.000 0.204 182 Q C 1.850 177.890 176.000 0.066 0.000 0.982 182 Q CA 2.007 57.800 55.803 -0.017 0.000 0.850 182 Q CB -0.650 28.063 28.738 -0.042 0.000 0.901 182 Q HN 0.600 nan 8.270 nan 0.000 0.422 183 L N -0.730 120.529 121.223 0.060 0.000 2.042 183 L HA -0.159 4.188 4.340 0.011 0.000 0.210 183 L C 2.065 178.953 176.870 0.030 0.000 1.076 183 L CA 1.371 56.236 54.840 0.041 0.000 0.749 183 L CB -0.247 41.830 42.059 0.029 0.000 0.893 183 L HN 0.191 nan 8.230 nan 0.000 0.432 184 V N -0.955 118.975 119.914 0.027 0.000 2.358 184 V HA -0.295 3.831 4.120 0.011 0.000 0.246 184 V C 2.325 178.367 176.094 -0.087 0.000 1.047 184 V CA 1.896 64.119 62.300 -0.128 0.000 1.035 184 V CB -0.924 30.619 31.823 -0.467 0.000 0.658 184 V HN 0.509 nan 8.190 nan 0.000 0.452 185 H N 0.234 119.262 119.070 -0.070 0.000 2.387 185 H HA -0.156 4.407 4.556 0.011 0.000 0.299 185 H C 2.313 177.652 175.328 0.018 0.000 1.099 185 H CA 1.976 58.030 56.048 0.011 0.000 1.315 185 H CB -0.127 29.667 29.762 0.053 0.000 1.380 185 H HN 0.325 nan 8.280 nan 0.000 0.513 186 K N 0.586 121.061 120.400 0.125 0.000 2.057 186 K HA -0.156 4.171 4.320 0.011 0.000 0.207 186 K C 1.836 178.454 176.600 0.030 0.000 1.049 186 K CA 1.502 57.829 56.287 0.066 0.000 0.931 186 K CB 0.135 32.662 32.500 0.045 0.000 0.714 186 K HN 0.389 nan 8.250 nan 0.000 0.440 187 E N 0.381 120.585 120.200 0.007 0.000 2.077 187 E HA -0.187 4.170 4.350 0.011 0.000 0.193 187 E C 1.994 178.586 176.600 -0.013 0.000 0.989 187 E CA 1.376 57.766 56.400 -0.016 0.000 0.800 187 E CB -0.093 29.583 29.700 -0.040 0.000 0.746 187 E HN 0.312 nan 8.360 nan 0.000 0.452 188 I N 0.671 121.239 120.570 -0.004 0.000 2.226 188 I HA -0.279 3.898 4.170 0.011 0.000 0.245 188 I C 2.675 178.814 176.117 0.037 0.000 1.100 188 I CA 1.092 62.410 61.300 0.031 0.000 1.374 188 I CB -0.192 37.866 38.000 0.097 0.000 1.057 188 I HN -0.002 nan 8.210 nan 0.000 0.413 189 R N 1.049 121.578 120.500 0.048 0.000 2.115 189 R HA -0.183 4.163 4.340 0.011 0.000 0.230 189 R C 2.342 178.651 176.300 0.016 0.000 1.111 189 R CA 1.266 57.395 56.100 0.048 0.000 0.976 189 R CB -0.066 30.270 30.300 0.060 0.000 0.870 189 R HN 0.234 nan 8.270 nan 0.000 0.445 190 K N 0.529 120.932 120.400 0.004 0.000 2.097 190 K HA -0.114 4.212 4.320 0.011 0.000 0.205 190 K C 1.930 178.515 176.600 -0.025 0.000 1.050 190 K CA 1.284 57.564 56.287 -0.012 0.000 0.938 190 K CB -0.035 32.457 32.500 -0.013 0.000 0.718 190 K HN 0.169 nan 8.250 nan 0.000 0.442 191 I N 0.809 121.359 120.570 -0.033 0.000 2.226 191 I HA -0.272 3.905 4.170 0.011 0.000 0.245 191 I C 2.155 178.240 176.117 -0.053 0.000 1.100 191 I CA 0.896 62.162 61.300 -0.058 0.000 1.374 191 I CB -0.127 37.818 38.000 -0.091 0.000 1.057 191 I HN -0.047 nan 8.210 nan 0.000 0.413 192 V N 0.747 120.646 119.914 -0.025 0.000 2.427 192 V HA -0.283 3.843 4.120 0.011 0.000 0.248 192 V C 2.483 178.561 176.094 -0.027 0.000 1.051 192 V CA 1.797 64.099 62.300 0.004 0.000 1.048 192 V CB -0.739 31.126 31.823 0.069 0.000 0.666 192 V HN 0.408 nan 8.190 nan 0.000 0.456 193 K N 0.018 120.397 120.400 -0.035 0.000 2.057 193 K HA -0.212 4.115 4.320 0.011 0.000 0.206 193 K C 1.821 178.394 176.600 -0.045 0.000 1.050 193 K CA 1.802 58.060 56.287 -0.049 0.000 0.935 193 K CB -0.183 32.295 32.500 -0.037 0.000 0.715 193 K HN 0.412 nan 8.250 nan 0.000 0.439 194 D N -0.347 120.029 120.400 -0.040 0.000 2.219 194 D HA -0.103 4.543 4.640 0.011 0.000 0.205 194 D C 1.801 178.077 176.300 -0.040 0.000 0.970 194 D CA 1.692 55.669 54.000 -0.039 0.000 0.851 194 D CB 0.110 40.886 40.800 -0.040 0.000 0.943 194 D HN 0.493 nan 8.370 nan 0.000 0.488 195 T N -3.161 111.368 114.554 -0.041 0.000 3.046 195 T HA 0.044 4.400 4.350 0.011 0.000 0.242 195 T C 2.210 176.899 174.700 -0.018 0.000 1.018 195 T CA 0.217 62.295 62.100 -0.037 0.000 1.131 195 T CB -0.320 68.515 68.868 -0.054 0.000 0.904 195 T HN 0.104 nan 8.240 nan 0.000 0.459 196 C N 0.838 120.129 119.300 -0.015 0.000 2.393 196 C HA 0.762 5.228 4.460 0.011 0.000 0.332 196 C C 1.465 176.410 174.990 -0.076 0.000 1.423 196 C CA 0.288 59.300 59.018 -0.010 0.000 2.097 196 C CB -0.133 27.636 27.740 0.049 0.000 2.274 196 C HN 0.985 nan 8.230 nan 0.000 0.570 197 G N -0.470 108.264 108.800 -0.110 0.000 2.350 197 G HA2 0.234 4.201 3.960 0.011 0.000 0.304 197 G HA3 0.234 4.201 3.960 0.011 0.000 0.304 197 G C -0.055 174.766 174.900 -0.132 0.000 1.421 197 G CA 0.490 45.521 45.100 -0.115 0.000 0.934 197 G HN -0.134 nan 8.290 nan 0.000 0.632 198 E N -0.477 119.664 120.200 -0.099 0.000 2.072 198 E HA -0.067 4.290 4.350 0.011 0.000 0.191 198 E C 3.009 179.547 176.600 -0.104 0.000 0.985 198 E CA 2.862 59.212 56.400 -0.083 0.000 0.801 198 E CB -0.364 29.302 29.700 -0.056 0.000 0.750 198 E HN 1.264 nan 8.360 nan 0.000 0.452 199 K N -0.016 120.311 120.400 -0.121 0.000 2.148 199 K HA -0.119 4.207 4.320 0.011 0.000 0.204 199 K C 2.127 178.603 176.600 -0.207 0.000 1.050 199 K CA 1.767 57.978 56.287 -0.126 0.000 0.942 199 K CB -0.767 31.671 32.500 -0.104 0.000 0.724 199 K HN 0.432 nan 8.250 nan 0.000 0.446 200 Q N -0.426 119.155 119.800 -0.365 0.000 2.123 200 Q HA 0.206 4.552 4.340 0.011 0.000 0.199 200 Q C 2.483 178.200 176.000 -0.471 0.000 0.966 200 Q CA 1.495 56.842 55.803 -0.760 0.000 0.845 200 Q CB -0.123 27.799 28.738 -1.360 0.000 0.907 200 Q HN 0.616 nan 8.270 nan 0.000 0.439 201 A N 0.934 123.608 122.820 -0.243 0.000 1.898 201 A HA -0.147 4.180 4.320 0.011 0.000 0.216 201 A C 1.629 179.201 177.584 -0.020 0.000 1.181 201 A CA 1.397 53.388 52.037 -0.077 0.000 0.620 201 A CB -0.369 18.600 19.000 -0.052 0.000 0.819 201 A HN 0.267 nan 8.150 nan 0.000 0.442 202 N N -0.650 118.025 118.700 -0.042 0.000 2.550 202 N HA -0.079 4.668 4.740 0.011 0.000 0.186 202 N C 1.581 177.099 175.510 0.014 0.000 1.110 202 N CA 0.953 53.999 53.050 -0.007 0.000 0.912 202 N CB -0.070 38.405 38.487 -0.019 0.000 0.968 202 N HN 0.768 nan 8.380 nan 0.000 0.448 203 Q N -0.066 119.739 119.800 0.008 0.000 2.324 203 Q HA 0.197 4.543 4.340 0.011 0.000 0.207 203 Q C 0.513 176.593 176.000 0.134 0.000 0.928 203 Q CA -0.119 55.719 55.803 0.058 0.000 0.890 203 Q CB 0.654 29.417 28.738 0.041 0.000 1.001 203 Q HN 0.242 nan 8.270 nan 0.000 0.517 204 I N 2.181 122.857 120.570 0.178 0.000 2.588 204 I HA 0.060 4.236 4.170 0.011 0.000 0.283 204 I C -0.514 175.701 176.117 0.164 0.000 1.119 204 I CA -0.273 61.169 61.300 0.237 0.000 1.419 204 I CB 0.543 38.761 38.000 0.363 0.000 1.394 204 I HN 0.051 nan 8.210 nan 0.000 0.562 205 R N 7.235 127.814 120.500 0.131 0.000 2.340 205 R HA 0.495 4.842 4.340 0.011 0.000 0.300 205 R C -1.003 175.348 176.300 0.086 0.000 1.069 205 R CA 0.108 56.270 56.100 0.103 0.000 0.984 205 R CB 0.494 30.823 30.300 0.049 0.000 1.003 205 R HN 0.511 nan 8.270 nan 0.000 0.459 206 I N 5.089 125.735 120.570 0.126 0.000 2.411 206 I HA 0.279 4.456 4.170 0.011 0.000 0.284 206 I C -0.535 175.700 176.117 0.196 0.000 1.012 206 I CA -0.508 60.865 61.300 0.122 0.000 1.119 206 I CB 0.998 39.072 38.000 0.123 0.000 1.261 206 I HN 0.265 nan 8.210 nan 0.000 0.448 207 L N 5.261 126.557 121.223 0.122 0.000 2.343 207 L HA 0.415 4.762 4.340 0.011 0.000 0.275 207 L C -0.592 176.512 176.870 0.391 0.000 1.056 207 L CA -0.974 53.980 54.840 0.189 0.000 0.804 207 L CB 1.009 43.121 42.059 0.089 0.000 1.203 207 L HN 0.441 nan 8.230 nan 0.000 0.440 208 Y N 0.670 121.163 120.300 0.322 0.000 2.393 208 Y HA 0.390 4.946 4.550 0.011 0.000 0.338 208 Y C 0.828 176.855 175.900 0.213 0.000 1.029 208 Y CA -0.648 57.664 58.100 0.353 0.000 1.239 208 Y CB 1.461 40.104 38.460 0.305 0.000 1.170 208 Y HN 0.598 nan 8.280 nan 0.000 0.515 209 G N 4.069 112.594 108.800 -0.459 0.000 3.690 209 G HA2 0.318 4.284 3.960 0.011 0.000 0.283 209 G HA3 0.318 4.284 3.960 0.011 0.000 0.283 209 G C 0.490 174.986 174.900 -0.674 0.000 1.057 209 G CA 0.157 44.992 45.100 -0.441 0.000 0.821 209 G HN 0.995 nan 8.290 nan 0.000 0.526 210 G N 0.056 108.077 108.800 -1.300 0.000 2.509 210 G HA2 0.362 4.328 3.960 0.011 0.000 0.269 210 G HA3 0.362 4.328 3.960 0.011 0.000 0.269 210 G C 0.167 174.839 174.900 -0.380 0.000 1.416 210 G CA -0.193 44.374 45.100 -0.889 0.000 1.052 210 G HN 0.202 nan 8.290 nan 0.000 0.542 211 S N -0.831 114.785 115.700 -0.140 0.000 2.457 211 S HA 0.330 4.807 4.470 0.011 0.000 0.294 211 S C -0.172 174.462 174.600 0.056 0.000 1.201 211 S CA -0.484 57.698 58.200 -0.030 0.000 1.112 211 S CB -0.522 62.661 63.200 -0.028 0.000 1.018 211 S HN 0.393 nan 8.310 nan 0.000 0.511 212 V N 6.772 126.689 119.914 0.006 0.000 2.495 212 V HA 0.554 4.680 4.120 0.011 0.000 0.298 212 V C -0.155 175.895 176.094 -0.074 0.000 1.031 212 V CA -0.895 61.365 62.300 -0.067 0.000 0.871 212 V CB 1.627 33.341 31.823 -0.182 0.000 0.988 212 V HN 1.003 nan 8.190 nan 0.000 0.432 213 N N 1.173 119.811 118.700 -0.104 0.000 3.102 213 N HA 0.340 5.087 4.740 0.011 0.000 0.299 213 N C 0.766 176.217 175.510 -0.097 0.000 1.482 213 N CA -0.173 52.840 53.050 -0.063 0.000 0.785 213 N CB 0.803 39.273 38.487 -0.028 0.000 1.680 213 N HN 0.441 nan 8.380 nan 0.000 0.594 214 T N -3.505 111.017 114.554 -0.054 0.000 3.007 214 T HA -0.034 4.323 4.350 0.011 0.000 0.270 214 T C 0.607 175.272 174.700 -0.058 0.000 1.107 214 T CA 0.973 63.037 62.100 -0.060 0.000 1.118 214 T CB -0.290 68.562 68.868 -0.027 0.000 0.889 214 T HN 0.468 nan 8.240 nan 0.000 0.506 215 E N 2.224 122.394 120.200 -0.050 0.000 2.216 215 E HA 0.017 4.374 4.350 0.011 0.000 0.192 215 E C 1.788 178.360 176.600 -0.048 0.000 0.973 215 E CA 0.798 57.175 56.400 -0.039 0.000 0.851 215 E CB -0.276 29.409 29.700 -0.025 0.000 0.804 215 E HN 0.793 nan 8.360 nan 0.000 0.477 216 N N 0.749 119.408 118.700 -0.068 0.000 2.220 216 N HA -0.058 4.689 4.740 0.011 0.000 0.195 216 N C 1.807 177.256 175.510 -0.102 0.000 1.123 216 N CA 0.615 53.623 53.050 -0.071 0.000 0.874 216 N CB -0.871 37.582 38.487 -0.057 0.000 0.995 216 N HN 0.198 nan 8.380 nan 0.000 0.498 217 C N -0.975 118.228 119.300 -0.163 0.000 2.429 217 C HA 0.133 4.599 4.460 0.011 0.000 0.277 217 C C 2.524 177.520 174.990 0.010 0.000 1.262 217 C CA 0.606 59.476 59.018 -0.246 0.000 1.733 217 C CB -1.324 26.183 27.740 -0.388 0.000 2.010 217 C HN 0.349 nan 8.230 nan 0.000 0.483 218 S N 2.259 117.956 115.700 -0.006 0.000 2.383 218 S HA -0.135 4.342 4.470 0.011 0.000 0.227 218 S C 2.226 176.838 174.600 0.021 0.000 1.026 218 S CA 1.845 60.059 58.200 0.023 0.000 0.981 218 S CB -0.513 62.688 63.200 0.003 0.000 0.818 218 S HN 0.951 nan 8.310 nan 0.000 0.472 219 S N 1.554 117.253 115.700 -0.001 0.000 2.428 219 S HA 0.095 4.571 4.470 0.011 0.000 0.230 219 S C 1.753 176.339 174.600 -0.023 0.000 1.014 219 S CA 0.595 58.787 58.200 -0.014 0.000 0.957 219 S CB -0.493 62.691 63.200 -0.026 0.000 0.784 219 S HN 0.384 nan 8.310 nan 0.000 0.499 220 L N -0.047 121.177 121.223 0.003 0.000 2.127 220 L HA 0.227 4.574 4.340 0.011 0.000 0.203 220 L C 2.467 179.334 176.870 -0.005 0.000 1.080 220 L CA 0.640 55.478 54.840 -0.003 0.000 0.768 220 L CB -0.374 41.745 42.059 0.099 0.000 0.924 220 L HN 0.274 nan 8.230 nan 0.000 0.444 221 I N -0.365 120.249 120.570 0.074 0.000 2.676 221 I HA -0.230 3.947 4.170 0.011 0.000 0.259 221 I C 2.237 178.278 176.117 -0.126 0.000 1.194 221 I CA 1.443 62.652 61.300 -0.153 0.000 1.473 221 I CB -0.182 37.742 38.000 -0.127 0.000 1.096 221 I HN 0.260 nan 8.210 nan 0.000 0.443 222 Q N -0.086 119.694 119.800 -0.033 0.000 2.451 222 Q HA 0.001 4.348 4.340 0.011 0.000 0.206 222 Q C 0.162 176.159 176.000 -0.006 0.000 0.947 222 Q CA 0.030 55.836 55.803 0.005 0.000 0.937 222 Q CB 0.166 28.912 28.738 0.014 0.000 1.025 222 Q HN 0.479 nan 8.270 nan 0.000 0.511 223 Q N 0.728 120.500 119.800 -0.046 0.000 2.337 223 Q HA -0.016 4.330 4.340 0.011 0.000 0.270 223 Q C 0.634 176.619 176.000 -0.024 0.000 1.002 223 Q CA 0.449 56.221 55.803 -0.052 0.000 0.888 223 Q CB 0.727 29.399 28.738 -0.109 0.000 1.222 223 Q HN 0.294 nan 8.270 nan 0.000 0.400 224 E N 1.458 121.660 120.200 0.004 0.000 2.130 224 E HA -0.197 4.160 4.350 0.011 0.000 0.196 224 E C 0.133 176.765 176.600 0.053 0.000 0.998 224 E CA 1.204 57.624 56.400 0.034 0.000 0.806 224 E CB 0.332 30.049 29.700 0.029 0.000 0.738 224 E HN 0.529 nan 8.360 nan 0.000 0.459 225 D N -0.299 120.125 120.400 0.040 0.000 2.395 225 D HA 0.127 4.773 4.640 0.011 0.000 0.213 225 D C 0.075 176.442 176.300 0.112 0.000 1.110 225 D CA 0.102 54.160 54.000 0.096 0.000 0.835 225 D CB 0.718 41.596 40.800 0.131 0.000 0.965 225 D HN 0.124 nan 8.370 nan 0.000 0.505 226 I N 1.850 122.382 120.570 -0.064 0.000 2.304 226 I HA 0.090 4.266 4.170 0.011 0.000 0.291 226 I C 0.414 176.435 176.117 -0.159 0.000 1.018 226 I CA -0.224 60.960 61.300 -0.194 0.000 1.260 226 I CB 1.256 38.988 38.000 -0.446 0.000 1.390 226 I HN -0.314 nan 8.210 nan 0.000 0.475 227 D N 5.560 125.924 120.400 -0.062 0.000 2.402 227 D HA 0.327 4.973 4.640 0.011 0.000 0.216 227 D C 0.734 176.876 176.300 -0.263 0.000 1.128 227 D CA 0.287 54.276 54.000 -0.019 0.000 0.833 227 D CB 1.220 42.151 40.800 0.218 0.000 0.971 227 D HN 0.827 nan 8.370 nan 0.000 0.503 228 G N 0.127 108.577 108.800 -0.583 0.000 2.320 228 G HA2 0.224 4.191 3.960 0.011 0.000 0.274 228 G HA3 0.224 4.191 3.960 0.011 0.000 0.274 228 G C -1.768 172.638 174.900 -0.824 0.000 1.324 228 G CA -1.076 43.544 45.100 -0.801 0.000 0.957 228 G HN 0.032 nan 8.290 nan 0.000 0.481 229 F N -1.068 118.971 119.950 0.147 0.000 2.613 229 F HA 0.734 5.268 4.527 0.010 0.000 0.310 229 F C -0.365 175.550 175.800 0.192 0.000 1.085 229 F CA -0.945 57.156 58.000 0.167 0.000 0.945 229 F CB 2.213 41.304 39.000 0.153 0.000 1.298 229 F HN 0.472 nan 8.300 nan 0.000 0.455 230 L N 3.212 124.625 121.223 0.317 0.000 2.283 230 L HA 0.675 5.021 4.340 0.011 0.000 0.281 230 L C -1.137 175.850 176.870 0.195 0.000 1.033 230 L CA -0.440 54.539 54.840 0.232 0.000 0.848 230 L CB 0.725 42.849 42.059 0.109 0.000 1.226 230 L HN 0.432 nan 8.230 nan 0.000 0.429 231 V N 5.683 125.738 119.914 0.236 0.000 2.465 231 V HA 0.578 4.704 4.120 0.011 0.000 0.279 231 V C 0.989 177.145 176.094 0.103 0.000 1.045 231 V CA 0.219 62.627 62.300 0.180 0.000 0.938 231 V CB 0.750 32.761 31.823 0.313 0.000 0.986 231 V HN 0.855 nan 8.190 nan 0.000 0.467 232 G N 3.043 111.894 108.800 0.085 0.000 2.722 232 G HA2 0.015 3.982 3.960 0.011 0.000 0.201 232 G HA3 0.015 3.982 3.960 0.011 0.000 0.201 232 G C 1.445 176.387 174.900 0.070 0.000 1.926 232 G CA 0.726 45.875 45.100 0.081 0.000 0.872 232 G HN 0.735 nan 8.290 nan 0.000 0.581 233 N N 0.894 119.626 118.700 0.053 0.000 2.137 233 N HA 0.041 4.788 4.740 0.011 0.000 0.190 233 N C 2.406 177.942 175.510 0.043 0.000 1.017 233 N CA 2.383 55.456 53.050 0.037 0.000 0.859 233 N CB -0.667 37.835 38.487 0.025 0.000 1.002 233 N HN 0.659 nan 8.380 nan 0.000 0.428 234 A N 0.459 123.319 122.820 0.066 0.000 2.119 234 A HA 0.108 4.434 4.320 0.011 0.000 0.217 234 A C 2.448 180.128 177.584 0.159 0.000 1.153 234 A CA 1.867 53.970 52.037 0.111 0.000 0.692 234 A CB -0.544 18.530 19.000 0.123 0.000 0.799 234 A HN 0.888 nan 8.150 nan 0.000 0.458 235 S N -0.655 115.061 115.700 0.025 0.000 2.562 235 S HA 0.139 4.615 4.470 0.011 0.000 0.221 235 S C 1.277 175.934 174.600 0.096 0.000 0.975 235 S CA 0.451 58.494 58.200 -0.263 0.000 0.918 235 S CB -0.423 62.470 63.200 -0.511 0.000 0.772 235 S HN 0.438 nan 8.310 nan 0.000 0.531 236 L N 0.159 121.397 121.223 0.024 0.000 2.592 236 L HA 0.340 4.687 4.340 0.011 0.000 0.227 236 L C 0.428 177.242 176.870 -0.093 0.000 1.127 236 L CA 0.148 54.893 54.840 -0.158 0.000 0.884 236 L CB -0.080 41.874 42.059 -0.174 0.000 1.065 236 L HN 0.149 nan 8.230 nan 0.000 0.457 237 K N -0.361 120.080 120.400 0.069 0.000 2.221 237 K HA 0.261 4.588 4.320 0.011 0.000 0.243 237 K C 0.409 177.163 176.600 0.256 0.000 0.968 237 K CA -0.595 55.753 56.287 0.101 0.000 0.846 237 K CB 1.768 34.327 32.500 0.098 0.000 1.141 237 K HN -0.107 nan 8.250 nan 0.000 0.434 238 E N 0.290 120.605 120.200 0.191 0.000 2.204 238 E HA -0.147 4.210 4.350 0.011 0.000 0.194 238 E C 1.253 178.024 176.600 0.285 0.000 0.989 238 E CA 1.284 57.851 56.400 0.277 0.000 0.824 238 E CB 0.061 29.846 29.700 0.143 0.000 0.756 238 E HN 0.583 nan 8.360 nan 0.000 0.477 239 S N 0.400 116.219 115.700 0.199 0.000 2.603 239 S HA -0.101 4.375 4.470 0.011 0.000 0.229 239 S C 1.535 176.221 174.600 0.142 0.000 0.972 239 S CA -0.019 58.262 58.200 0.135 0.000 0.935 239 S CB -0.395 62.857 63.200 0.086 0.000 0.769 239 S HN 0.274 nan 8.310 nan 0.000 0.536 240 F N 3.430 123.418 119.950 0.064 0.000 2.333 240 F HA -0.067 4.466 4.527 0.011 0.000 0.300 240 F C 2.060 177.768 175.800 -0.152 0.000 1.083 240 F CA 0.994 58.974 58.000 -0.034 0.000 1.395 240 F CB -0.435 38.569 39.000 0.007 0.000 1.056 240 F HN 0.207 nan 8.300 nan 0.000 0.529 241 V N -2.267 117.536 119.914 -0.185 0.000 2.594 241 V HA -0.232 3.894 4.120 0.011 0.000 0.253 241 V C 1.889 177.848 176.094 -0.226 0.000 1.069 241 V CA 2.219 64.374 62.300 -0.242 0.000 1.082 241 V CB -0.886 30.919 31.823 -0.029 0.000 0.680 241 V HN 0.175 nan 8.190 nan 0.000 0.469 242 D N 0.576 120.884 120.400 -0.153 0.000 2.224 242 D HA 0.046 4.693 4.640 0.011 0.000 0.205 242 D C 2.090 178.284 176.300 -0.176 0.000 0.965 242 D CA 1.465 55.392 54.000 -0.121 0.000 0.852 242 D CB -0.038 40.726 40.800 -0.061 0.000 0.947 242 D HN 0.530 nan 8.370 nan 0.000 0.494 243 I N 0.617 121.020 120.570 -0.280 0.000 2.353 243 I HA -0.177 3.999 4.170 0.011 0.000 0.248 243 I C 2.275 178.199 176.117 -0.321 0.000 1.119 243 I CA 0.604 61.713 61.300 -0.318 0.000 1.417 243 I CB -0.061 37.713 38.000 -0.377 0.000 1.078 243 I HN -0.079 nan 8.210 nan 0.000 0.421 244 I N 0.730 120.988 120.570 -0.521 0.000 2.226 244 I HA -0.281 3.895 4.170 0.011 0.000 0.245 244 I C 2.393 178.363 176.117 -0.245 0.000 1.100 244 I CA 1.456 62.494 61.300 -0.437 0.000 1.374 244 I CB -0.421 37.228 38.000 -0.585 0.000 1.057 244 I HN 0.118 nan 8.210 nan 0.000 0.413 245 K N 0.790 121.074 120.400 -0.193 0.000 2.152 245 K HA -0.167 4.159 4.320 0.011 0.000 0.206 245 K C 2.262 178.833 176.600 -0.049 0.000 1.048 245 K CA 1.790 58.019 56.287 -0.098 0.000 0.933 245 K CB -0.219 32.238 32.500 -0.072 0.000 0.721 245 K HN 0.436 nan 8.250 nan 0.000 0.447 246 S N 0.256 115.929 115.700 -0.044 0.000 2.447 246 S HA -0.046 4.430 4.470 0.011 0.000 0.233 246 S C 1.925 176.549 174.600 0.041 0.000 1.006 246 S CA 0.851 59.056 58.200 0.009 0.000 0.957 246 S CB 0.065 63.279 63.200 0.023 0.000 0.773 246 S HN 0.264 nan 8.310 nan 0.000 0.507 247 A N 0.353 123.190 122.820 0.028 0.000 2.308 247 A HA 0.551 4.878 4.320 0.011 0.000 0.217 247 A C 0.949 178.626 177.584 0.155 0.000 1.216 247 A CA -0.367 51.712 52.037 0.070 0.000 0.864 247 A CB -0.305 18.676 19.000 -0.032 0.000 0.902 247 A HN 0.532 nan 8.150 nan 0.000 0.499 248 M N 0.000 119.633 119.600 0.055 0.000 2.572 248 M HA 0.000 4.486 4.480 0.011 0.000 0.227 248 M CA 0.000 55.325 55.300 0.041 0.000 0.988 248 M CB 0.000 32.601 32.600 0.002 0.000 1.302 248 M HN 0.000 nan 8.290 nan 0.000 0.411