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 2vfe_1_B DATA FIRST_RESID 3 DATA SEQUENCE RKYFVAANWK CNGTLESIKS LTNSFNNLDF DPSKLDVVVF PVSVHYDHTR DATA SEQUENCE KLLQSKFSTG IQNVSKFGNG SYTGEVSAEI AKDLNIEYVI IGHSERRKYF 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 0.000 176.238 176.300 -0.104 0.000 0.893 3 R CA 0.000 56.082 56.100 -0.031 0.000 0.921 3 R CB 0.000 30.325 30.300 0.041 0.000 0.687 4 K N 2.706 123.102 120.400 -0.007 0.000 2.349 4 K HA 0.186 4.513 4.320 0.012 0.000 0.288 4 K C -0.694 175.986 176.600 0.134 0.000 1.058 4 K CA -0.213 56.081 56.287 0.012 0.000 0.953 4 K CB 0.423 32.972 32.500 0.082 0.000 0.997 4 K HN 0.310 nan 8.250 nan 0.000 0.477 5 Y N 3.087 123.413 120.300 0.044 0.000 2.457 5 Y HA 0.114 4.671 4.550 0.012 0.000 0.341 5 Y C -0.169 175.776 175.900 0.075 0.000 1.240 5 Y CA -0.326 57.788 58.100 0.024 0.000 1.437 5 Y CB 0.339 38.767 38.460 -0.053 0.000 1.328 5 Y HN 0.450 nan 8.280 nan 0.000 0.588 6 F N 2.159 122.150 119.950 0.067 0.000 2.612 6 F HA 0.570 5.105 4.527 0.012 0.000 0.332 6 F C -1.545 174.217 175.800 -0.062 0.000 1.167 6 F CA -0.835 57.167 58.000 0.003 0.000 0.970 6 F CB 0.870 39.892 39.000 0.038 0.000 1.234 6 F HN 0.087 nan 8.300 nan 0.000 0.453 7 V N 5.687 125.487 119.914 -0.191 0.000 2.378 7 V HA 0.795 4.922 4.120 0.012 0.000 0.288 7 V C -0.227 175.859 176.094 -0.014 0.000 1.016 7 V CA -0.595 61.690 62.300 -0.025 0.000 0.840 7 V CB 1.186 32.950 31.823 -0.099 0.000 0.994 7 V HN 0.870 nan 8.190 nan 0.000 0.431 8 A N 4.001 126.977 122.820 0.259 0.000 2.342 8 A HA 0.908 5.235 4.320 0.012 0.000 0.323 8 A C 0.035 177.809 177.584 0.316 0.000 1.125 8 A CA -0.462 51.752 52.037 0.295 0.000 0.785 8 A CB 1.466 20.789 19.000 0.539 0.000 1.221 8 A HN 1.253 nan 8.150 nan 0.000 0.463 9 A N 2.689 125.590 122.820 0.135 0.000 2.280 9 A HA 0.532 4.859 4.320 0.012 0.000 0.320 9 A C -0.128 177.426 177.584 -0.049 0.000 1.366 9 A CA -0.560 51.374 52.037 -0.172 0.000 0.938 9 A CB -0.260 18.398 19.000 -0.570 0.000 1.157 9 A HN 0.717 nan 8.150 nan 0.000 0.536 10 N N 2.989 121.720 118.700 0.053 0.000 2.558 10 N HA 0.134 4.881 4.740 0.012 0.000 0.233 10 N C 0.164 175.771 175.510 0.162 0.000 1.038 10 N CA -0.643 52.450 53.050 0.073 0.000 0.934 10 N CB 0.115 38.602 38.487 -0.001 0.000 1.175 10 N HN 0.676 nan 8.380 nan 0.000 0.512 11 W N 3.430 124.744 121.300 0.023 0.000 2.699 11 W HA 0.090 4.756 4.660 0.011 0.000 0.249 11 W C 1.107 177.620 176.519 -0.010 0.000 1.280 11 W CA -0.241 57.099 57.345 -0.008 0.000 1.345 11 W CB -0.642 28.823 29.460 0.008 0.000 1.128 11 W HN 0.534 nan 8.180 nan 0.000 0.642 12 K N -1.203 119.301 120.400 0.174 0.000 1.987 12 K HA -0.359 3.968 4.320 0.012 0.000 0.206 12 K C 0.355 177.008 176.600 0.087 0.000 1.587 12 K CA 1.436 57.757 56.287 0.056 0.000 0.589 12 K CB -1.631 30.875 32.500 0.010 0.000 0.682 12 K HN 0.031 nan 8.250 nan 0.000 0.876 13 C N 3.500 122.828 119.300 0.046 0.000 2.700 13 C HA 0.292 4.759 4.460 0.012 0.000 0.529 13 C C -0.723 174.295 174.990 0.047 0.000 1.093 13 C CA -0.339 58.705 59.018 0.043 0.000 1.320 13 C CB -2.254 25.494 27.740 0.013 0.000 1.478 13 C HN 0.337 nan 8.230 nan 0.000 0.598 14 N N 1.148 119.896 118.700 0.081 0.000 2.416 14 N HA 0.701 5.448 4.740 0.012 0.000 0.276 14 N C -0.554 174.973 175.510 0.028 0.000 1.261 14 N CA 0.307 53.372 53.050 0.025 0.000 0.790 14 N CB 2.135 40.601 38.487 -0.034 0.000 1.554 14 N HN 0.744 nan 8.380 nan 0.000 0.481 15 G N 0.075 108.835 108.800 -0.066 0.000 2.640 15 G HA2 0.041 4.008 3.960 0.012 0.000 0.686 15 G HA3 0.041 4.008 3.960 0.012 0.000 0.686 15 G C -0.636 174.199 174.900 -0.108 0.000 1.229 15 G CA -0.477 44.510 45.100 -0.189 0.000 0.796 15 G HN 0.735 nan 8.290 nan 0.000 0.654 16 T N -0.518 113.906 114.554 -0.216 0.000 2.927 16 T HA 0.717 5.075 4.350 0.012 0.000 0.286 16 T C 1.788 176.326 174.700 -0.269 0.000 1.040 16 T CA -0.336 61.668 62.100 -0.160 0.000 1.010 16 T CB 1.650 70.456 68.868 -0.103 0.000 1.177 16 T HN 0.723 nan 8.240 nan 0.000 0.546 17 L N 0.185 121.285 121.223 -0.205 0.000 2.042 17 L HA -0.089 4.258 4.340 0.012 0.000 0.210 17 L C 2.906 179.733 176.870 -0.072 0.000 1.076 17 L CA 1.446 56.142 54.840 -0.240 0.000 0.749 17 L CB -0.482 41.391 42.059 -0.310 0.000 0.893 17 L HN 0.721 nan 8.230 nan 0.000 0.432 18 E N -0.141 120.004 120.200 -0.092 0.000 2.107 18 E HA -0.139 4.219 4.350 0.012 0.000 0.191 18 E C 2.394 178.926 176.600 -0.115 0.000 0.982 18 E CA 1.498 57.854 56.400 -0.073 0.000 0.809 18 E CB -0.101 29.557 29.700 -0.070 0.000 0.756 18 E HN 0.531 nan 8.360 nan 0.000 0.459 19 S N 0.624 116.223 115.700 -0.169 0.000 2.383 19 S HA -0.066 4.412 4.470 0.012 0.000 0.227 19 S C 2.194 176.600 174.600 -0.324 0.000 1.026 19 S CA 0.602 58.660 58.200 -0.236 0.000 0.981 19 S CB -0.457 62.586 63.200 -0.261 0.000 0.818 19 S HN 0.138 nan 8.310 nan 0.000 0.472 20 I N 3.058 123.434 120.570 -0.324 0.000 2.252 20 I HA -0.187 3.991 4.170 0.012 0.000 0.245 20 I C 2.695 178.670 176.117 -0.236 0.000 1.102 20 I CA 1.594 62.683 61.300 -0.352 0.000 1.385 20 I CB -0.312 37.554 38.000 -0.223 0.000 1.064 20 I HN 0.479 nan 8.210 nan 0.000 0.414 21 K N 0.156 120.481 120.400 -0.125 0.000 2.211 21 K HA -0.130 4.197 4.320 0.012 0.000 0.203 21 K C 2.138 178.653 176.600 -0.141 0.000 1.050 21 K CA 1.691 57.903 56.287 -0.126 0.000 0.945 21 K CB -0.368 32.111 32.500 -0.035 0.000 0.732 21 K HN 0.134 nan 8.250 nan 0.000 0.451 22 S N 0.742 116.348 115.700 -0.157 0.000 2.371 22 S HA -0.069 4.408 4.470 0.012 0.000 0.224 22 S C 1.878 176.346 174.600 -0.219 0.000 1.029 22 S CA 0.464 58.572 58.200 -0.154 0.000 0.978 22 S CB -0.202 62.913 63.200 -0.142 0.000 0.833 22 S HN 0.356 nan 8.310 nan 0.000 0.466 23 L N 1.921 122.938 121.223 -0.345 0.000 2.109 23 L HA 0.030 4.377 4.340 0.012 0.000 0.207 23 L C 2.685 179.119 176.870 -0.728 0.000 1.086 23 L CA 2.435 56.937 54.840 -0.564 0.000 0.760 23 L CB -1.229 40.388 42.059 -0.736 0.000 0.910 23 L HN 0.601 nan 8.230 nan 0.000 0.437 24 T N -3.318 110.963 114.554 -0.456 0.000 2.821 24 T HA -0.172 4.185 4.350 0.012 0.000 0.267 24 T C 1.834 176.450 174.700 -0.139 0.000 1.046 24 T CA 1.325 63.240 62.100 -0.307 0.000 1.139 24 T CB -0.719 68.039 68.868 -0.184 0.000 0.871 24 T HN 0.323 nan 8.240 nan 0.000 0.454 25 N N 1.394 120.025 118.700 -0.114 0.000 2.120 25 N HA -0.101 4.646 4.740 0.012 0.000 0.188 25 N C 2.075 177.613 175.510 0.048 0.000 1.024 25 N CA 1.657 54.693 53.050 -0.024 0.000 0.852 25 N CB -0.722 37.742 38.487 -0.038 0.000 1.003 25 N HN 0.428 nan 8.380 nan 0.000 0.424 26 S N -1.294 114.425 115.700 0.032 0.000 2.402 26 S HA -0.018 4.459 4.470 0.012 0.000 0.229 26 S C 1.570 176.392 174.600 0.371 0.000 1.021 26 S CA 0.625 58.916 58.200 0.153 0.000 0.974 26 S CB -0.482 62.791 63.200 0.123 0.000 0.800 26 S HN 0.319 nan 8.310 nan 0.000 0.484 27 F N 2.569 122.576 119.950 0.094 0.000 2.186 27 F HA 0.102 4.636 4.527 0.011 0.000 0.299 27 F C 2.266 178.274 175.800 0.347 0.000 1.090 27 F CA 0.518 58.614 58.000 0.159 0.000 1.307 27 F CB -1.319 37.587 39.000 -0.156 0.000 1.019 27 F HN 0.262 nan 8.300 nan 0.000 0.489 28 N N 0.367 119.318 118.700 0.417 0.000 2.364 28 N HA -0.159 4.588 4.740 0.012 0.000 0.183 28 N C 1.559 177.236 175.510 0.277 0.000 1.022 28 N CA 0.524 53.805 53.050 0.384 0.000 0.883 28 N CB -0.572 38.039 38.487 0.207 0.000 0.965 28 N HN 0.257 nan 8.380 nan 0.000 0.438 29 N N 0.771 119.616 118.700 0.242 0.000 2.289 29 N HA -0.101 4.646 4.740 0.012 0.000 0.184 29 N C 0.222 175.836 175.510 0.173 0.000 1.016 29 N CA 0.169 53.322 53.050 0.172 0.000 0.872 29 N CB -0.114 38.462 38.487 0.149 0.000 0.973 29 N HN 0.196 nan 8.380 nan 0.000 0.433 30 L N 1.953 123.326 121.223 0.250 0.000 2.313 30 L HA 0.248 4.595 4.340 0.012 0.000 0.282 30 L C -0.269 176.730 176.870 0.215 0.000 1.092 30 L CA -0.125 54.850 54.840 0.225 0.000 0.831 30 L CB 0.204 42.409 42.059 0.244 0.000 1.159 30 L HN 0.071 nan 8.230 nan 0.000 0.442 31 D N 5.772 126.248 120.400 0.127 0.000 2.359 31 D HA 0.494 5.141 4.640 0.012 0.000 0.230 31 D C -0.715 175.641 176.300 0.093 0.000 1.118 31 D CA -0.219 53.800 54.000 0.032 0.000 0.844 31 D CB 0.214 41.016 40.800 0.004 0.000 1.059 31 D HN 0.541 nan 8.370 nan 0.000 0.493 32 F N -1.040 118.841 119.950 -0.114 0.000 2.643 32 F HA 0.613 5.147 4.527 0.012 0.000 0.314 32 F C -0.853 174.871 175.800 -0.126 0.000 1.096 32 F CA -1.584 56.341 58.000 -0.125 0.000 0.953 32 F CB 1.991 40.888 39.000 -0.171 0.000 1.345 32 F HN 0.166 nan 8.300 nan 0.000 0.468 33 D N 3.205 123.623 120.400 0.029 0.000 2.359 33 D HA 0.308 4.955 4.640 0.012 0.000 0.230 33 D C -1.754 174.577 176.300 0.053 0.000 1.118 33 D CA -2.338 51.630 54.000 -0.053 0.000 0.844 33 D CB 1.918 42.712 40.800 -0.011 0.000 1.059 33 D HN 0.325 nan 8.370 nan 0.000 0.493 34 P HA -0.096 nan 4.420 nan 0.000 0.230 34 P C 1.025 178.356 177.300 0.053 0.000 1.158 34 P CA 0.546 63.680 63.100 0.056 0.000 0.769 34 P CB 0.241 31.907 31.700 -0.057 0.000 0.807 35 S N -0.760 114.953 115.700 0.021 0.000 2.470 35 S HA 0.077 4.554 4.470 0.012 0.000 0.225 35 S C 1.747 176.366 174.600 0.032 0.000 1.006 35 S CA 0.338 58.554 58.200 0.026 0.000 0.934 35 S CB -0.463 62.741 63.200 0.006 0.000 0.778 35 S HN 0.152 nan 8.310 nan 0.000 0.517 36 K N -0.161 120.261 120.400 0.038 0.000 2.334 36 K HA 0.388 4.716 4.320 0.012 0.000 0.195 36 K C -0.454 176.169 176.600 0.038 0.000 1.045 36 K CA 0.088 56.391 56.287 0.027 0.000 1.004 36 K CB 0.291 32.803 32.500 0.021 0.000 0.837 36 K HN 0.326 nan 8.250 nan 0.000 0.510 37 L N 1.128 122.393 121.223 0.071 0.000 2.493 37 L HA 0.336 4.683 4.340 0.012 0.000 0.265 37 L C -2.061 174.815 176.870 0.010 0.000 0.954 37 L CA -0.548 54.317 54.840 0.041 0.000 0.844 37 L CB 2.038 44.096 42.059 -0.001 0.000 1.302 37 L HN -0.138 nan 8.230 nan 0.000 0.405 38 D N 4.078 124.446 120.400 -0.055 0.000 2.295 38 D HA 0.458 5.106 4.640 0.012 0.000 0.248 38 D C -0.812 175.215 176.300 -0.456 0.000 1.154 38 D CA 0.213 54.090 54.000 -0.206 0.000 0.857 38 D CB 2.078 42.750 40.800 -0.214 0.000 1.117 38 D HN 0.316 nan 8.370 nan 0.000 0.468 39 V N 3.133 122.807 119.914 -0.399 0.000 2.443 39 V HA 0.313 4.440 4.120 0.012 0.000 0.293 39 V C 0.032 175.973 176.094 -0.256 0.000 1.021 39 V CA -0.807 61.255 62.300 -0.396 0.000 0.848 39 V CB 1.945 33.454 31.823 -0.523 0.000 0.998 39 V HN 0.223 nan 8.190 nan 0.000 0.424 40 V N 5.299 124.978 119.914 -0.392 0.000 2.540 40 V HA 0.553 4.680 4.120 0.012 0.000 0.302 40 V C -0.208 175.660 176.094 -0.376 0.000 1.035 40 V CA -0.730 61.292 62.300 -0.464 0.000 0.873 40 V CB 2.075 33.402 31.823 -0.828 0.000 0.992 40 V HN 0.568 nan 8.190 nan 0.000 0.428 41 V N 4.853 124.491 119.914 -0.460 0.000 2.435 41 V HA 0.493 4.620 4.120 0.012 0.000 0.290 41 V C -0.739 174.923 176.094 -0.720 0.000 1.030 41 V CA -0.310 61.638 62.300 -0.587 0.000 0.881 41 V CB 1.493 32.925 31.823 -0.652 0.000 0.983 41 V HN 0.732 nan 8.190 nan 0.000 0.445 42 F N 6.932 126.624 119.950 -0.430 0.000 2.310 42 F HA 0.433 4.968 4.527 0.013 0.000 0.365 42 F C -1.970 173.706 175.800 -0.206 0.000 1.080 42 F CA -2.171 55.706 58.000 -0.205 0.000 1.187 42 F CB 1.280 40.223 39.000 -0.095 0.000 1.465 42 F HN 0.349 nan 8.300 nan 0.000 0.496 43 P HA 0.181 nan 4.420 nan 0.000 0.279 43 P C -0.182 177.303 177.300 0.308 0.000 1.276 43 P CA -0.288 62.966 63.100 0.256 0.000 0.801 43 P CB 1.399 33.263 31.700 0.274 0.000 1.127 44 V N 0.977 121.102 119.914 0.352 0.000 2.872 44 V HA -0.080 4.047 4.120 0.012 0.000 0.307 44 V C 2.300 178.488 176.094 0.155 0.000 1.072 44 V CA 1.055 63.466 62.300 0.184 0.000 1.148 44 V CB -0.181 31.687 31.823 0.075 0.000 0.954 44 V HN 0.810 nan 8.190 nan 0.000 0.490 45 S N 3.606 119.352 115.700 0.077 0.000 2.374 45 S HA -0.193 4.284 4.470 0.012 0.000 0.227 45 S C 1.613 176.264 174.600 0.085 0.000 1.037 45 S CA 1.701 59.946 58.200 0.074 0.000 1.024 45 S CB -0.861 62.345 63.200 0.010 0.000 0.861 45 S HN 1.136 nan 8.310 nan 0.000 0.456 46 V N -1.003 118.903 119.914 -0.013 0.000 3.141 46 V HA 0.092 4.219 4.120 0.012 0.000 0.265 46 V C 1.775 177.892 176.094 0.039 0.000 1.126 46 V CA 1.466 63.746 62.300 -0.033 0.000 1.141 46 V CB -1.548 30.199 31.823 -0.127 0.000 0.743 46 V HN 0.632 nan 8.190 nan 0.000 0.492 47 H N -2.401 116.761 119.070 0.152 0.000 2.592 47 H HA 0.168 4.731 4.556 0.012 0.000 0.265 47 H C 1.797 177.254 175.328 0.214 0.000 0.955 47 H CA 0.655 56.814 56.048 0.185 0.000 1.175 47 H CB 0.204 30.093 29.762 0.211 0.000 1.433 47 H HN 0.498 nan 8.280 nan 0.000 0.537 48 Y N 1.976 122.398 120.300 0.203 0.000 2.114 48 Y HA -0.324 4.233 4.550 0.012 0.000 0.282 48 Y C 2.164 178.132 175.900 0.113 0.000 1.165 48 Y CA 2.100 60.278 58.100 0.129 0.000 1.148 48 Y CB -0.107 38.402 38.460 0.082 0.000 0.972 48 Y HN 0.146 nan 8.280 nan 0.000 0.504 49 D N -1.361 119.174 120.400 0.225 0.000 2.117 49 D HA -0.240 4.407 4.640 0.012 0.000 0.197 49 D C 2.070 178.410 176.300 0.067 0.000 0.987 49 D CA 1.796 55.873 54.000 0.128 0.000 0.829 49 D CB -0.396 40.509 40.800 0.174 0.000 0.961 49 D HN 0.530 nan 8.370 nan 0.000 0.460 50 H N -0.779 118.311 119.070 0.033 0.000 2.321 50 H HA -0.055 4.508 4.556 0.012 0.000 0.300 50 H C 1.836 177.145 175.328 -0.032 0.000 1.087 50 H CA 2.392 58.448 56.048 0.014 0.000 1.319 50 H CB -0.406 29.388 29.762 0.052 0.000 1.379 50 H HN 0.072 nan 8.280 nan 0.000 0.501 51 T N -0.009 114.508 114.554 -0.062 0.000 2.777 51 T HA -0.125 4.232 4.350 0.012 0.000 0.266 51 T C 2.046 176.595 174.700 -0.253 0.000 1.040 51 T CA 1.434 63.443 62.100 -0.150 0.000 1.141 51 T CB -0.173 68.654 68.868 -0.068 0.000 0.868 51 T HN 0.187 nan 8.240 nan 0.000 0.444 52 R N 1.593 121.885 120.500 -0.346 0.000 2.096 52 R HA 0.039 4.386 4.340 0.012 0.000 0.235 52 R C 2.143 178.347 176.300 -0.160 0.000 1.127 52 R CA 1.482 57.392 56.100 -0.316 0.000 0.968 52 R CB -0.233 29.811 30.300 -0.427 0.000 0.861 52 R HN 0.301 nan 8.270 nan 0.000 0.440 53 K N -0.270 120.048 120.400 -0.137 0.000 2.097 53 K HA -0.064 4.263 4.320 0.012 0.000 0.205 53 K C 1.964 178.499 176.600 -0.107 0.000 1.050 53 K CA 1.480 57.712 56.287 -0.092 0.000 0.938 53 K CB -0.083 32.377 32.500 -0.067 0.000 0.718 53 K HN 0.209 nan 8.250 nan 0.000 0.442 54 L N 0.770 121.889 121.223 -0.173 0.000 2.162 54 L HA 0.014 4.362 4.340 0.012 0.000 0.205 54 L C 0.925 177.738 176.870 -0.096 0.000 1.086 54 L CA 0.194 54.937 54.840 -0.163 0.000 0.778 54 L CB -0.048 41.850 42.059 -0.268 0.000 0.928 54 L HN 0.067 nan 8.230 nan 0.000 0.446 55 L N 0.701 121.866 121.223 -0.096 0.000 2.367 55 L HA 0.105 4.452 4.340 0.012 0.000 0.275 55 L C 0.303 177.222 176.870 0.082 0.000 1.129 55 L CA -0.079 54.743 54.840 -0.030 0.000 0.839 55 L CB 0.783 42.782 42.059 -0.099 0.000 1.133 55 L HN 0.191 nan 8.230 nan 0.000 0.453 56 Q N 0.931 120.853 119.800 0.203 0.000 2.421 56 Q HA 0.014 4.361 4.340 0.012 0.000 0.255 56 Q C 1.237 177.337 176.000 0.166 0.000 1.013 56 Q CA 0.091 55.992 55.803 0.163 0.000 0.895 56 Q CB 0.876 29.703 28.738 0.148 0.000 1.271 56 Q HN 0.794 nan 8.270 nan 0.000 0.460 57 S N 1.138 116.874 115.700 0.061 0.000 2.493 57 S HA -0.216 4.261 4.470 0.012 0.000 0.243 57 S C 1.374 175.973 174.600 -0.000 0.000 0.991 57 S CA 1.338 59.560 58.200 0.035 0.000 0.957 57 S CB -0.261 62.943 63.200 0.006 0.000 0.756 57 S HN 0.667 nan 8.310 nan 0.000 0.521 58 K N 0.577 120.921 120.400 -0.093 0.000 2.097 58 K HA -0.032 4.295 4.320 0.012 0.000 0.206 58 K C -0.036 176.490 176.600 -0.122 0.000 1.049 58 K CA 0.563 56.669 56.287 -0.302 0.000 0.933 58 K CB -0.569 31.435 32.500 -0.828 0.000 0.717 58 K HN 0.408 nan 8.250 nan 0.000 0.442 59 F N 2.784 122.811 119.950 0.129 0.000 2.427 59 F HA 0.130 4.664 4.527 0.012 0.000 0.352 59 F C 0.564 176.386 175.800 0.036 0.000 1.100 59 F CA -0.629 57.458 58.000 0.146 0.000 1.191 59 F CB 1.208 40.279 39.000 0.119 0.000 1.128 59 F HN -0.069 nan 8.300 nan 0.000 0.533 60 S N 1.109 116.905 115.700 0.160 0.000 2.632 60 S HA 0.588 5.065 4.470 0.012 0.000 0.271 60 S C 0.036 174.626 174.600 -0.016 0.000 1.260 60 S CA -0.795 57.468 58.200 0.106 0.000 1.010 60 S CB 1.230 64.521 63.200 0.151 0.000 0.965 60 S HN 0.696 nan 8.310 nan 0.000 0.534 61 T N -1.148 113.420 114.554 0.022 0.000 2.906 61 T HA 0.884 5.241 4.350 0.012 0.000 0.295 61 T C -0.099 174.644 174.700 0.072 0.000 1.075 61 T CA -0.781 61.266 62.100 -0.088 0.000 1.005 61 T CB 1.919 70.698 68.868 -0.148 0.000 1.136 61 T HN 0.803 nan 8.240 nan 0.000 0.498 62 G N 0.260 109.026 108.800 -0.058 0.000 2.663 62 G HA2 0.681 4.648 3.960 0.012 0.000 0.299 62 G HA3 0.681 4.648 3.960 0.012 0.000 0.299 62 G C -1.357 173.736 174.900 0.322 0.000 1.372 62 G CA -0.986 44.195 45.100 0.134 0.000 0.781 62 G HN 1.198 nan 8.290 nan 0.000 0.491 63 I N -2.502 118.281 120.570 0.355 0.000 2.693 63 I HA 0.534 4.711 4.170 0.012 0.000 0.303 63 I C 0.658 176.943 176.117 0.280 0.000 1.025 63 I CA -1.042 60.416 61.300 0.263 0.000 1.086 63 I CB 2.421 40.436 38.000 0.026 0.000 1.268 63 I HN 0.517 nan 8.210 nan 0.000 0.440 64 Q N 1.769 121.648 119.800 0.132 0.000 2.435 64 Q HA 0.157 4.504 4.340 0.012 0.000 0.207 64 Q C 0.019 175.969 176.000 -0.083 0.000 0.956 64 Q CA 0.680 56.463 55.803 -0.033 0.000 0.917 64 Q CB 0.150 28.858 28.738 -0.049 0.000 0.997 64 Q HN 0.732 nan 8.270 nan 0.000 0.497 65 N N -0.943 117.730 118.700 -0.045 0.000 2.598 65 N HA 0.396 5.144 4.740 0.012 0.000 0.263 65 N C -2.187 173.295 175.510 -0.046 0.000 1.254 65 N CA -0.381 52.631 53.050 -0.063 0.000 0.863 65 N CB 2.328 40.760 38.487 -0.093 0.000 1.586 65 N HN -0.117 nan 8.380 nan 0.000 0.491 66 V N 0.976 120.857 119.914 -0.054 0.000 2.925 66 V HA 0.492 4.619 4.120 0.012 0.000 0.311 66 V C -0.387 175.666 176.094 -0.069 0.000 1.104 66 V CA -0.395 61.874 62.300 -0.051 0.000 0.954 66 V CB 1.995 33.792 31.823 -0.043 0.000 1.022 66 V HN 0.769 nan 8.190 nan 0.000 0.427 67 S N 3.301 118.965 115.700 -0.060 0.000 2.576 67 S HA 0.228 4.705 4.470 0.012 0.000 0.276 67 S C 1.147 175.648 174.600 -0.165 0.000 1.339 67 S CA 0.359 58.509 58.200 -0.084 0.000 1.039 67 S CB 0.839 64.031 63.200 -0.013 0.000 0.902 67 S HN 0.892 nan 8.310 nan 0.000 0.516 68 K N 3.046 123.253 120.400 -0.321 0.000 2.296 68 K HA 0.044 4.371 4.320 0.012 0.000 0.200 68 K C -0.099 176.202 176.600 -0.498 0.000 1.048 68 K CA 0.670 56.694 56.287 -0.438 0.000 0.966 68 K CB -0.196 31.954 32.500 -0.583 0.000 0.754 68 K HN 0.492 nan 8.250 nan 0.000 0.466 69 F N 1.780 121.566 119.950 -0.273 0.000 2.370 69 F HA 0.362 4.893 4.527 0.006 0.000 0.324 69 F C 1.540 177.201 175.800 -0.232 0.000 1.116 69 F CA -0.824 56.930 58.000 -0.409 0.000 1.123 69 F CB 0.907 39.261 39.000 -1.077 0.000 1.238 69 F HN 0.008 nan 8.300 nan 0.000 0.536 70 G N 0.381 109.226 108.800 0.074 0.000 2.531 70 G HA2 0.140 4.107 3.960 0.012 0.000 0.253 70 G HA3 0.140 4.107 3.960 0.012 0.000 0.253 70 G C -0.564 174.429 174.900 0.156 0.000 1.439 70 G CA -0.912 44.240 45.100 0.088 0.000 1.056 70 G HN 0.682 nan 8.290 nan 0.000 0.555 71 N N -0.070 118.713 118.700 0.139 0.000 2.479 71 N HA 0.428 5.175 4.740 0.012 0.000 0.257 71 N C 0.443 176.077 175.510 0.207 0.000 1.232 71 N CA 1.092 54.233 53.050 0.150 0.000 0.920 71 N CB 0.692 39.230 38.487 0.084 0.000 1.105 71 N HN 0.879 nan 8.380 nan 0.000 0.444 72 G N -0.155 108.747 108.800 0.170 0.000 2.332 72 G HA2 -0.127 3.840 3.960 0.012 0.000 0.265 72 G HA3 -0.127 3.840 3.960 0.012 0.000 0.265 72 G C -1.181 173.606 174.900 -0.188 0.000 1.329 72 G CA -0.793 44.311 45.100 0.007 0.000 0.949 72 G HN 0.366 nan 8.290 nan 0.000 0.476 73 S N 1.020 116.395 115.700 -0.542 0.000 4.120 73 S HA 0.406 4.883 4.470 0.012 0.000 0.215 73 S C -1.036 173.051 174.600 -0.855 0.000 1.347 73 S CA 0.237 58.101 58.200 -0.560 0.000 0.889 73 S CB -0.859 62.069 63.200 -0.454 0.000 1.585 73 S HN 0.397 nan 8.310 nan 0.000 0.447 74 Y N 0.128 120.360 120.300 -0.114 0.000 2.592 74 Y HA 0.213 4.768 4.550 0.009 0.000 0.354 74 Y C 0.672 176.548 175.900 -0.041 0.000 1.063 74 Y CA -1.015 57.013 58.100 -0.120 0.000 1.205 74 Y CB 0.043 38.418 38.460 -0.143 0.000 1.106 74 Y HN 0.107 nan 8.280 nan 0.000 0.649 75 T N 1.498 116.079 114.554 0.045 0.000 2.905 75 T HA 0.265 4.622 4.350 0.012 0.000 0.299 75 T C 1.261 175.999 174.700 0.064 0.000 1.024 75 T CA 1.659 63.782 62.100 0.037 0.000 1.151 75 T CB 0.403 69.275 68.868 0.008 0.000 0.987 75 T HN 1.064 nan 8.240 nan 0.000 0.535 76 G N 2.590 111.420 108.800 0.051 0.000 2.176 76 G HA2 -0.191 3.776 3.960 0.012 0.000 0.253 76 G HA3 -0.191 3.776 3.960 0.012 0.000 0.253 76 G C -0.050 174.878 174.900 0.047 0.000 0.979 76 G CA -0.325 44.800 45.100 0.042 0.000 0.641 76 G HN 0.630 nan 8.290 nan 0.000 0.530 77 E N -0.115 120.133 120.200 0.080 0.000 2.204 77 E HA 0.587 4.944 4.350 0.012 0.000 0.276 77 E C -0.105 176.529 176.600 0.057 0.000 0.974 77 E CA -0.603 55.847 56.400 0.083 0.000 0.815 77 E CB 2.103 31.896 29.700 0.155 0.000 1.119 77 E HN 0.203 nan 8.360 nan 0.000 0.393 78 V N 2.685 122.615 119.914 0.026 0.000 2.313 78 V HA 0.152 4.279 4.120 0.012 0.000 0.278 78 V C 0.517 176.613 176.094 0.003 0.000 1.017 78 V CA -0.702 61.603 62.300 0.007 0.000 0.823 78 V CB 0.955 32.766 31.823 -0.020 0.000 1.010 78 V HN 0.694 nan 8.190 nan 0.000 0.443 79 S N 4.293 120.004 115.700 0.018 0.000 2.600 79 S HA 0.502 4.979 4.470 0.012 0.000 0.265 79 S C 1.413 176.006 174.600 -0.011 0.000 1.325 79 S CA 0.125 58.332 58.200 0.011 0.000 1.002 79 S CB 1.635 64.858 63.200 0.038 0.000 0.921 79 S HN 0.973 nan 8.310 nan 0.000 0.554 80 A N 0.850 123.659 122.820 -0.018 0.000 2.015 80 A HA -0.024 4.303 4.320 0.012 0.000 0.219 80 A C 2.049 179.622 177.584 -0.018 0.000 1.163 80 A CA 1.320 53.342 52.037 -0.025 0.000 0.646 80 A CB -0.934 18.048 19.000 -0.030 0.000 0.806 80 A HN 0.954 nan 8.150 nan 0.000 0.448 81 E N -0.175 120.022 120.200 -0.005 0.000 2.051 81 E HA -0.159 4.199 4.350 0.012 0.000 0.192 81 E C 1.802 178.401 176.600 -0.003 0.000 0.991 81 E CA 1.299 57.700 56.400 0.001 0.000 0.799 81 E CB -0.297 29.412 29.700 0.015 0.000 0.748 81 E HN 0.694 nan 8.360 nan 0.000 0.449 82 I N 1.145 121.714 120.570 -0.002 0.000 2.252 82 I HA -0.247 3.930 4.170 0.012 0.000 0.245 82 I C 2.532 178.632 176.117 -0.029 0.000 1.102 82 I CA 0.846 62.142 61.300 -0.008 0.000 1.385 82 I CB -0.245 37.753 38.000 -0.003 0.000 1.064 82 I HN 0.085 nan 8.210 nan 0.000 0.414 83 A N 0.618 123.411 122.820 -0.045 0.000 1.902 83 A HA -0.262 4.065 4.320 0.012 0.000 0.217 83 A C 2.395 179.946 177.584 -0.055 0.000 1.181 83 A CA 1.836 53.827 52.037 -0.076 0.000 0.623 83 A CB -0.516 18.437 19.000 -0.078 0.000 0.818 83 A HN 0.350 nan 8.150 nan 0.000 0.443 84 K N -0.389 119.990 120.400 -0.033 0.000 2.097 84 K HA -0.234 4.093 4.320 0.012 0.000 0.206 84 K C 1.667 178.261 176.600 -0.010 0.000 1.049 84 K CA 1.855 58.129 56.287 -0.022 0.000 0.933 84 K CB -0.247 32.243 32.500 -0.017 0.000 0.717 84 K HN 0.439 nan 8.250 nan 0.000 0.442 85 D N 0.321 120.717 120.400 -0.007 0.000 2.219 85 D HA -0.117 4.530 4.640 0.012 0.000 0.205 85 D C 1.556 177.862 176.300 0.010 0.000 0.970 85 D CA 0.796 54.798 54.000 0.003 0.000 0.851 85 D CB 0.141 40.944 40.800 0.005 0.000 0.943 85 D HN 0.229 nan 8.370 nan 0.000 0.488 86 L N -0.320 120.904 121.223 0.002 0.000 2.611 86 L HA 0.220 4.567 4.340 0.012 0.000 0.229 86 L C 0.203 177.100 176.870 0.046 0.000 1.137 86 L CA 0.058 54.911 54.840 0.022 0.000 0.901 86 L CB -0.409 41.646 42.059 -0.007 0.000 1.098 86 L HN 0.018 nan 8.230 nan 0.000 0.456 87 N N -0.081 118.635 118.700 0.027 0.000 2.714 87 N HA -0.217 4.530 4.740 0.012 0.000 0.250 87 N C -0.167 175.380 175.510 0.061 0.000 1.117 87 N CA 0.285 53.358 53.050 0.039 0.000 0.719 87 N CB -1.093 37.427 38.487 0.054 0.000 1.081 87 N HN 0.270 nan 8.380 nan 0.000 0.557 88 I N 0.790 121.362 120.570 0.004 0.000 2.581 88 I HA -0.074 4.103 4.170 0.012 0.000 0.285 88 I C 1.723 177.842 176.117 0.004 0.000 1.129 88 I CA 0.522 61.807 61.300 -0.025 0.000 1.397 88 I CB 0.732 38.566 38.000 -0.277 0.000 1.399 88 I HN 0.280 nan 8.210 nan 0.000 0.537 89 E N 5.484 125.721 120.200 0.060 0.000 2.076 89 E HA -0.070 4.287 4.350 0.012 0.000 0.190 89 E C -0.376 176.094 176.600 -0.216 0.000 0.979 89 E CA 0.929 57.277 56.400 -0.087 0.000 0.807 89 E CB 0.386 30.049 29.700 -0.063 0.000 0.761 89 E HN 0.550 nan 8.360 nan 0.000 0.454 90 Y N -0.501 119.866 120.300 0.111 0.000 2.485 90 Y HA 0.384 4.941 4.550 0.011 0.000 0.345 90 Y C -0.390 175.688 175.900 0.296 0.000 0.998 90 Y CA -1.179 57.054 58.100 0.222 0.000 1.059 90 Y CB 2.065 40.708 38.460 0.305 0.000 1.234 90 Y HN -0.195 nan 8.280 nan 0.000 0.461 91 V N 0.676 120.850 119.914 0.434 0.000 2.789 91 V HA 0.644 4.771 4.120 0.012 0.000 0.311 91 V C -0.760 175.407 176.094 0.122 0.000 1.073 91 V CA -1.155 61.303 62.300 0.264 0.000 0.921 91 V CB 1.824 33.698 31.823 0.086 0.000 1.009 91 V HN 0.674 nan 8.190 nan 0.000 0.426 92 I N 4.281 124.803 120.570 -0.080 0.000 2.396 92 I HA 0.539 4.716 4.170 0.012 0.000 0.292 92 I C -0.423 175.620 176.117 -0.123 0.000 0.999 92 I CA -0.260 60.903 61.300 -0.228 0.000 1.310 92 I CB 1.422 39.167 38.000 -0.426 0.000 1.404 92 I HN 0.533 nan 8.210 nan 0.000 0.496 93 I N 4.092 124.589 120.570 -0.121 0.000 2.647 93 I HA 0.422 4.599 4.170 0.012 0.000 0.295 93 I C 0.726 176.786 176.117 -0.096 0.000 1.078 93 I CA -0.468 60.765 61.300 -0.112 0.000 1.048 93 I CB 2.019 39.925 38.000 -0.157 0.000 1.239 93 I HN 0.824 nan 8.210 nan 0.000 0.421 94 G N 3.059 111.829 108.800 -0.050 0.000 2.147 94 G HA2 -0.249 3.718 3.960 0.012 0.000 0.244 94 G HA3 -0.249 3.718 3.960 0.012 0.000 0.244 94 G C 0.321 175.222 174.900 0.002 0.000 1.005 94 G CA -0.147 44.943 45.100 -0.017 0.000 0.713 94 G HN 0.788 nan 8.290 nan 0.000 0.515 95 H N 1.249 120.279 119.070 -0.067 0.000 2.928 95 H HA 0.243 4.805 4.556 0.011 0.000 0.338 95 H C 2.129 177.440 175.328 -0.028 0.000 1.047 95 H CA 1.098 57.105 56.048 -0.068 0.000 1.435 95 H CB 0.957 30.675 29.762 -0.074 0.000 1.428 95 H HN 0.388 nan 8.280 nan 0.000 0.590 96 S N 3.122 118.647 115.700 -0.293 0.000 2.387 96 S HA -0.210 4.267 4.470 0.012 0.000 0.230 96 S C 1.523 176.140 174.600 0.029 0.000 1.035 96 S CA 1.624 59.742 58.200 -0.138 0.000 1.014 96 S CB -0.135 62.918 63.200 -0.246 0.000 0.836 96 S HN 0.757 nan 8.310 nan 0.000 0.466 97 E N 0.896 121.263 120.200 0.277 0.000 2.204 97 E HA 0.010 4.367 4.350 0.012 0.000 0.194 97 E C 2.425 179.270 176.600 0.409 0.000 0.989 97 E CA 0.682 57.293 56.400 0.352 0.000 0.824 97 E CB -0.042 29.930 29.700 0.453 0.000 0.756 97 E HN 0.534 nan 8.360 nan 0.000 0.477 98 R N 0.169 120.871 120.500 0.337 0.000 2.173 98 R HA 0.114 4.461 4.340 0.012 0.000 0.208 98 R C 2.123 178.561 176.300 0.231 0.000 1.035 98 R CA 0.308 56.625 56.100 0.361 0.000 1.004 98 R CB 0.053 30.464 30.300 0.186 0.000 0.917 98 R HN 0.062 nan 8.270 nan 0.000 0.462 99 R N 0.715 121.280 120.500 0.108 0.000 2.115 99 R HA -0.074 4.273 4.340 0.012 0.000 0.226 99 R C 2.131 178.388 176.300 -0.071 0.000 1.100 99 R CA 1.147 57.263 56.100 0.026 0.000 0.980 99 R CB -0.015 30.287 30.300 0.002 0.000 0.875 99 R HN 0.061 nan 8.270 nan 0.000 0.445 100 K N -0.299 120.010 120.400 -0.152 0.000 2.067 100 K HA -0.057 4.270 4.320 0.012 0.000 0.203 100 K C 1.160 177.466 176.600 -0.490 0.000 1.048 100 K CA 1.146 57.199 56.287 -0.391 0.000 0.954 100 K CB 0.195 32.319 32.500 -0.627 0.000 0.737 100 K HN 0.140 nan 8.250 nan 0.000 0.444 101 Y N -1.915 118.276 120.300 -0.181 0.000 2.481 101 Y HA 0.167 4.724 4.550 0.011 0.000 0.258 101 Y C 0.404 175.833 175.900 -0.786 0.000 1.103 101 Y CA -0.225 57.575 58.100 -0.499 0.000 1.287 101 Y CB 0.717 38.811 38.460 -0.611 0.000 1.108 101 Y HN -0.060 nan 8.280 nan 0.000 0.529 102 F N -1.650 118.343 119.950 0.071 0.000 2.791 102 F HA 0.279 4.812 4.527 0.010 0.000 0.316 102 F C -0.095 175.807 175.800 0.169 0.000 1.134 102 F CA -0.732 57.348 58.000 0.134 0.000 1.222 102 F CB -0.423 38.655 39.000 0.130 0.000 1.034 102 F HN 0.034 nan 8.300 nan 0.000 0.516 103 H N -0.548 118.596 119.070 0.123 0.000 2.921 103 H HA -0.249 4.315 4.556 0.014 0.000 0.281 103 H C 0.641 176.017 175.328 0.080 0.000 1.165 103 H CA 0.843 56.938 56.048 0.080 0.000 1.151 103 H CB -1.264 28.543 29.762 0.075 0.000 1.311 103 H HN 0.491 nan 8.280 nan 0.000 0.361 104 E N 1.880 122.178 120.200 0.163 0.000 2.265 104 E HA 0.179 4.536 4.350 0.012 0.000 0.272 104 E C 0.650 177.293 176.600 0.071 0.000 1.067 104 E CA 0.369 56.834 56.400 0.108 0.000 0.900 104 E CB 0.579 30.337 29.700 0.096 0.000 1.017 104 E HN 0.434 nan 8.360 nan 0.000 0.431 105 T N 0.897 115.487 114.554 0.059 0.000 2.910 105 T HA 0.186 4.543 4.350 0.012 0.000 0.279 105 T C 0.816 175.541 174.700 0.042 0.000 0.989 105 T CA -0.829 61.300 62.100 0.049 0.000 0.968 105 T CB 1.061 69.958 68.868 0.048 0.000 1.135 105 T HN 0.296 nan 8.240 nan 0.000 0.562 106 D N -0.062 120.367 120.400 0.049 0.000 2.178 106 D HA -0.095 4.552 4.640 0.012 0.000 0.201 106 D C 1.797 178.127 176.300 0.051 0.000 0.980 106 D CA 1.196 55.235 54.000 0.065 0.000 0.842 106 D CB -0.034 40.802 40.800 0.060 0.000 0.948 106 D HN 0.717 nan 8.370 nan 0.000 0.472 107 E N 1.223 121.440 120.200 0.027 0.000 2.107 107 E HA -0.133 4.224 4.350 0.012 0.000 0.191 107 E C 1.377 177.965 176.600 -0.020 0.000 0.982 107 E CA 1.056 57.461 56.400 0.008 0.000 0.809 107 E CB -0.010 29.691 29.700 0.002 0.000 0.756 107 E HN 0.095 nan 8.360 nan 0.000 0.459 108 D N -0.307 120.077 120.400 -0.027 0.000 2.097 108 D HA -0.137 4.510 4.640 0.012 0.000 0.195 108 D C 2.042 178.301 176.300 -0.068 0.000 0.989 108 D CA 1.336 55.296 54.000 -0.067 0.000 0.827 108 D CB -0.369 40.404 40.800 -0.045 0.000 0.966 108 D HN 0.121 nan 8.370 nan 0.000 0.456 109 V N 1.164 121.059 119.914 -0.032 0.000 2.287 109 V HA -0.273 3.854 4.120 0.012 0.000 0.248 109 V C 2.619 178.684 176.094 -0.050 0.000 1.053 109 V CA 1.908 64.178 62.300 -0.050 0.000 1.027 109 V CB -0.501 31.315 31.823 -0.013 0.000 0.646 109 V HN 0.152 nan 8.190 nan 0.000 0.447 110 R N 0.035 120.545 120.500 0.018 0.000 2.083 110 R HA -0.224 4.123 4.340 0.012 0.000 0.237 110 R C 2.284 178.573 176.300 -0.019 0.000 1.137 110 R CA 2.217 58.342 56.100 0.042 0.000 0.951 110 R CB -0.248 30.085 30.300 0.056 0.000 0.851 110 R HN 0.636 nan 8.270 nan 0.000 0.434 111 E N -0.084 120.083 120.200 -0.056 0.000 2.150 111 E HA -0.159 4.198 4.350 0.012 0.000 0.193 111 E C 1.985 178.516 176.600 -0.115 0.000 0.985 111 E CA 1.152 57.495 56.400 -0.095 0.000 0.814 111 E CB 0.135 29.748 29.700 -0.145 0.000 0.752 111 E HN 0.346 nan 8.360 nan 0.000 0.466 112 K N 0.380 120.708 120.400 -0.120 0.000 2.057 112 K HA -0.124 4.203 4.320 0.012 0.000 0.206 112 K C 2.109 178.650 176.600 -0.099 0.000 1.050 112 K CA 0.655 56.871 56.287 -0.119 0.000 0.935 112 K CB -0.058 32.371 32.500 -0.119 0.000 0.715 112 K HN 0.024 nan 8.250 nan 0.000 0.439 113 L N 1.372 122.537 121.223 -0.098 0.000 2.093 113 L HA -0.150 4.197 4.340 0.012 0.000 0.208 113 L C 2.305 179.141 176.870 -0.057 0.000 1.085 113 L CA 1.644 56.430 54.840 -0.090 0.000 0.755 113 L CB -0.359 41.639 42.059 -0.102 0.000 0.904 113 L HN 0.163 nan 8.230 nan 0.000 0.435 114 Q N -0.238 119.535 119.800 -0.044 0.000 2.045 114 Q HA -0.239 4.108 4.340 0.012 0.000 0.206 114 Q C 2.219 178.195 176.000 -0.040 0.000 0.991 114 Q CA 2.193 57.975 55.803 -0.035 0.000 0.851 114 Q CB -0.455 28.263 28.738 -0.033 0.000 0.911 114 Q HN 0.674 nan 8.270 nan 0.000 0.418 115 A N -0.030 122.758 122.820 -0.054 0.000 1.898 115 A HA -0.132 4.195 4.320 0.012 0.000 0.216 115 A C 2.416 179.974 177.584 -0.043 0.000 1.181 115 A CA 1.803 53.811 52.037 -0.049 0.000 0.620 115 A CB -0.457 18.503 19.000 -0.066 0.000 0.819 115 A HN 0.354 nan 8.150 nan 0.000 0.442 116 S N -0.041 115.629 115.700 -0.050 0.000 2.368 116 S HA -0.064 4.413 4.470 0.012 0.000 0.224 116 S C 1.815 176.389 174.600 -0.043 0.000 1.029 116 S CA 1.440 59.612 58.200 -0.046 0.000 0.988 116 S CB -0.423 62.747 63.200 -0.050 0.000 0.838 116 S HN 0.508 nan 8.310 nan 0.000 0.462 117 L N 0.997 122.194 121.223 -0.044 0.000 2.109 117 L HA -0.034 4.313 4.340 0.012 0.000 0.207 117 L C 2.387 179.239 176.870 -0.031 0.000 1.086 117 L CA 1.045 55.860 54.840 -0.041 0.000 0.760 117 L CB -0.419 41.614 42.059 -0.044 0.000 0.910 117 L HN 0.224 nan 8.230 nan 0.000 0.437 118 K N 0.090 120.475 120.400 -0.026 0.000 2.152 118 K HA -0.117 4.210 4.320 0.012 0.000 0.206 118 K C 1.131 177.721 176.600 -0.016 0.000 1.048 118 K CA 1.031 57.308 56.287 -0.017 0.000 0.933 118 K CB -0.060 32.432 32.500 -0.014 0.000 0.721 118 K HN 0.331 nan 8.250 nan 0.000 0.447 119 N N 0.989 119.676 118.700 -0.021 0.000 2.279 119 N HA 0.052 4.799 4.740 0.012 0.000 0.226 119 N C -0.887 174.608 175.510 -0.027 0.000 1.126 119 N CA 0.104 53.142 53.050 -0.020 0.000 0.846 119 N CB 0.378 38.853 38.487 -0.020 0.000 1.050 119 N HN 0.199 nan 8.380 nan 0.000 0.502 120 N N 0.427 119.109 118.700 -0.030 0.000 2.735 120 N HA -0.171 4.576 4.740 0.012 0.000 0.248 120 N C -0.917 174.559 175.510 -0.056 0.000 1.083 120 N CA 0.235 53.262 53.050 -0.038 0.000 0.703 120 N CB -1.121 37.348 38.487 -0.029 0.000 1.005 120 N HN 0.286 nan 8.380 nan 0.000 0.550 121 L N 0.240 121.428 121.223 -0.059 0.000 2.379 121 L HA 0.395 4.742 4.340 0.012 0.000 0.269 121 L C 0.713 177.527 176.870 -0.093 0.000 1.084 121 L CA -0.608 54.186 54.840 -0.077 0.000 0.802 121 L CB 1.004 43.035 42.059 -0.048 0.000 1.175 121 L HN 0.017 nan 8.230 nan 0.000 0.448 122 K N 1.648 121.953 120.400 -0.157 0.000 2.156 122 K HA 0.700 5.027 4.320 0.012 0.000 0.271 122 K C -0.683 175.949 176.600 0.053 0.000 0.995 122 K CA -0.540 55.671 56.287 -0.127 0.000 0.890 122 K CB 1.875 34.141 32.500 -0.390 0.000 1.073 122 K HN 0.659 nan 8.250 nan 0.000 0.454 123 A N 2.203 125.065 122.820 0.071 0.000 2.342 123 A HA 0.461 4.788 4.320 0.012 0.000 0.323 123 A C -0.710 176.901 177.584 0.046 0.000 1.125 123 A CA -0.742 51.330 52.037 0.058 0.000 0.785 123 A CB 1.196 20.166 19.000 -0.050 0.000 1.221 123 A HN 0.439 nan 8.150 nan 0.000 0.463 124 V N 3.832 123.767 119.914 0.034 0.000 2.277 124 V HA 0.269 4.396 4.120 0.012 0.000 0.269 124 V C -0.314 175.700 176.094 -0.133 0.000 1.036 124 V CA -0.315 61.943 62.300 -0.069 0.000 0.821 124 V CB 0.926 32.711 31.823 -0.065 0.000 1.052 124 V HN 0.617 nan 8.190 nan 0.000 0.462 125 V N 4.336 124.160 119.914 -0.150 0.000 2.383 125 V HA 0.352 4.480 4.120 0.012 0.000 0.275 125 V C 0.250 176.288 176.094 -0.092 0.000 1.036 125 V CA -0.453 61.719 62.300 -0.214 0.000 0.889 125 V CB 1.211 32.716 31.823 -0.529 0.000 0.985 125 V HN 0.866 nan 8.190 nan 0.000 0.459 126 C N 6.059 125.299 119.300 -0.099 0.000 2.366 126 C HA 0.941 5.408 4.460 0.012 0.000 0.345 126 C C -0.107 174.909 174.990 0.044 0.000 1.209 126 C CA -0.669 58.254 59.018 -0.158 0.000 2.050 126 C CB 0.124 27.732 27.740 -0.220 0.000 2.359 126 C HN 0.900 nan 8.230 nan 0.000 0.527 127 F N -0.550 119.389 119.950 -0.019 0.000 2.779 127 F HA 0.927 5.461 4.527 0.011 0.000 0.316 127 F C -0.153 175.671 175.800 0.039 0.000 1.164 127 F CA -0.322 57.704 58.000 0.043 0.000 0.924 127 F CB 1.128 40.219 39.000 0.152 0.000 1.348 127 F HN 1.042 nan 8.300 nan 0.000 0.467 128 G N 0.440 109.436 108.800 0.328 0.000 2.352 128 G HA2 0.432 4.399 3.960 0.012 0.000 0.305 128 G HA3 0.432 4.399 3.960 0.012 0.000 0.305 128 G C -2.357 172.672 174.900 0.216 0.000 1.537 128 G CA -0.669 44.581 45.100 0.249 0.000 0.959 128 G HN 1.057 nan 8.290 nan 0.000 0.668 129 E N 0.199 120.576 120.200 0.295 0.000 2.222 129 E HA 0.704 5.061 4.350 0.012 0.000 0.272 129 E C 0.617 177.354 176.600 0.228 0.000 0.982 129 E CA -0.030 56.510 56.400 0.234 0.000 0.842 129 E CB 1.673 31.512 29.700 0.231 0.000 1.144 129 E HN 1.003 nan 8.360 nan 0.000 0.397 130 S N 1.952 117.744 115.700 0.152 0.000 2.641 130 S HA 0.074 4.551 4.470 0.012 0.000 0.261 130 S C 1.250 175.970 174.600 0.199 0.000 1.257 130 S CA -0.429 57.855 58.200 0.140 0.000 0.983 130 S CB 0.607 63.848 63.200 0.068 0.000 0.990 130 S HN 0.594 nan 8.310 nan 0.000 0.572 131 L N 0.818 122.156 121.223 0.192 0.000 2.027 131 L HA -0.019 4.328 4.340 0.012 0.000 0.206 131 L C 2.728 179.650 176.870 0.086 0.000 1.074 131 L CA 2.230 57.185 54.840 0.191 0.000 0.745 131 L CB -1.012 41.150 42.059 0.172 0.000 0.898 131 L HN 0.999 nan 8.230 nan 0.000 0.433 132 E N -0.673 119.564 120.200 0.063 0.000 2.070 132 E HA -0.331 4.026 4.350 0.012 0.000 0.197 132 E C 2.076 178.689 176.600 0.022 0.000 1.004 132 E CA 2.062 58.482 56.400 0.033 0.000 0.805 132 E CB -0.186 29.530 29.700 0.026 0.000 0.744 132 E HN 0.705 nan 8.360 nan 0.000 0.451 133 Q N -0.177 119.644 119.800 0.035 0.000 2.119 133 Q HA -0.145 4.202 4.340 0.012 0.000 0.201 133 Q C 2.353 178.351 176.000 -0.003 0.000 0.972 133 Q CA 1.421 57.239 55.803 0.026 0.000 0.847 133 Q CB -0.117 28.652 28.738 0.051 0.000 0.903 133 Q HN 0.166 nan 8.270 nan 0.000 0.433 134 R N 0.874 121.359 120.500 -0.024 0.000 2.090 134 R HA -0.119 4.228 4.340 0.012 0.000 0.228 134 R C 1.630 177.857 176.300 -0.122 0.000 1.110 134 R CA 1.207 57.229 56.100 -0.131 0.000 0.973 134 R CB 0.168 30.266 30.300 -0.337 0.000 0.869 134 R HN 0.251 nan 8.270 nan 0.000 0.440 135 E N 0.028 120.185 120.200 -0.072 0.000 2.204 135 E HA -0.181 4.176 4.350 0.012 0.000 0.194 135 E C 1.538 178.115 176.600 -0.039 0.000 0.989 135 E CA 0.883 57.251 56.400 -0.053 0.000 0.824 135 E CB 0.162 29.849 29.700 -0.021 0.000 0.756 135 E HN 0.460 nan 8.360 nan 0.000 0.477 136 Q N 0.293 120.076 119.800 -0.030 0.000 2.403 136 Q HA 0.055 4.402 4.340 0.012 0.000 0.203 136 Q C -0.333 175.650 176.000 -0.029 0.000 0.932 136 Q CA -0.138 55.652 55.803 -0.022 0.000 0.945 136 Q CB 0.317 29.048 28.738 -0.011 0.000 1.045 136 Q HN 0.215 nan 8.270 nan 0.000 0.511 137 N N 0.645 119.318 118.700 -0.045 0.000 2.747 137 N HA -0.191 4.556 4.740 0.012 0.000 0.249 137 N C -0.409 175.080 175.510 -0.035 0.000 1.107 137 N CA 0.871 53.892 53.050 -0.049 0.000 0.707 137 N CB -0.868 37.593 38.487 -0.043 0.000 1.054 137 N HN 0.369 nan 8.380 nan 0.000 0.555 138 K N -0.181 120.204 120.400 -0.026 0.000 2.440 138 K HA 0.154 4.482 4.320 0.012 0.000 0.206 138 K C 1.267 177.869 176.600 0.003 0.000 1.025 138 K CA -0.009 56.272 56.287 -0.010 0.000 1.135 138 K CB 0.410 32.909 32.500 -0.001 0.000 0.856 138 K HN 0.127 nan 8.250 nan 0.000 0.502 139 T N 1.727 116.278 114.554 -0.005 0.000 2.652 139 T HA -0.146 4.211 4.350 0.012 0.000 0.267 139 T C 1.776 176.493 174.700 0.029 0.000 1.039 139 T CA 1.339 63.455 62.100 0.026 0.000 1.153 139 T CB -0.085 68.781 68.868 -0.004 0.000 0.863 139 T HN 0.204 nan 8.240 nan 0.000 0.428 140 I N 0.640 121.208 120.570 -0.003 0.000 2.315 140 I HA -0.120 4.057 4.170 0.012 0.000 0.248 140 I C 2.755 178.861 176.117 -0.018 0.000 1.117 140 I CA 1.205 62.496 61.300 -0.015 0.000 1.404 140 I CB -0.359 37.626 38.000 -0.026 0.000 1.071 140 I HN 0.334 nan 8.210 nan 0.000 0.419 141 E N 1.008 121.200 120.200 -0.013 0.000 2.051 141 E HA -0.203 4.155 4.350 0.012 0.000 0.192 141 E C 2.342 178.936 176.600 -0.011 0.000 0.991 141 E CA 1.659 58.050 56.400 -0.016 0.000 0.799 141 E CB 0.136 29.829 29.700 -0.012 0.000 0.748 141 E HN 0.267 nan 8.360 nan 0.000 0.449 142 V N 1.162 121.084 119.914 0.013 0.000 2.307 142 V HA -0.248 3.879 4.120 0.012 0.000 0.245 142 V C 2.402 178.515 176.094 0.031 0.000 1.045 142 V CA 1.595 63.914 62.300 0.033 0.000 1.024 142 V CB -0.340 31.523 31.823 0.067 0.000 0.651 142 V HN 0.315 nan 8.190 nan 0.000 0.449 143 I N -0.218 120.378 120.570 0.043 0.000 2.315 143 I HA -0.205 3.972 4.170 0.012 0.000 0.248 143 I C 2.506 178.538 176.117 -0.142 0.000 1.117 143 I CA 1.596 62.903 61.300 0.012 0.000 1.404 143 I CB -0.528 37.525 38.000 0.089 0.000 1.071 143 I HN 0.315 nan 8.210 nan 0.000 0.419 144 T N 0.534 115.023 114.554 -0.108 0.000 2.684 144 T HA -0.241 4.116 4.350 0.012 0.000 0.267 144 T C 1.915 176.518 174.700 -0.162 0.000 1.036 144 T CA 1.759 63.774 62.100 -0.142 0.000 1.148 144 T CB -0.203 68.609 68.868 -0.094 0.000 0.863 144 T HN 0.148 nan 8.240 nan 0.000 0.436 145 K N 1.466 121.802 120.400 -0.107 0.000 2.057 145 K HA -0.055 4.272 4.320 0.012 0.000 0.207 145 K C 2.293 178.826 176.600 -0.112 0.000 1.049 145 K CA 1.544 57.776 56.287 -0.092 0.000 0.931 145 K CB -0.498 31.976 32.500 -0.044 0.000 0.714 145 K HN 0.377 nan 8.250 nan 0.000 0.440 146 Q N -0.259 119.481 119.800 -0.099 0.000 2.084 146 Q HA -0.107 4.240 4.340 0.012 0.000 0.202 146 Q C 2.065 177.931 176.000 -0.222 0.000 0.978 146 Q CA 1.776 57.541 55.803 -0.062 0.000 0.844 146 Q CB -0.031 28.730 28.738 0.037 0.000 0.898 146 Q HN 0.167 nan 8.270 nan 0.000 0.426 147 V N 1.012 120.613 119.914 -0.522 0.000 2.323 147 V HA -0.206 3.922 4.120 0.012 0.000 0.244 147 V C 1.879 177.418 176.094 -0.924 0.000 1.041 147 V CA 1.569 63.309 62.300 -0.933 0.000 1.025 147 V CB -0.356 30.986 31.823 -0.800 0.000 0.656 147 V HN 0.254 nan 8.190 nan 0.000 0.451 148 K N 0.313 120.418 120.400 -0.492 0.000 2.519 148 K HA -0.042 4.285 4.320 0.012 0.000 0.196 148 K C 2.048 178.487 176.600 -0.269 0.000 1.041 148 K CA 0.983 57.066 56.287 -0.340 0.000 0.954 148 K CB -0.253 32.125 32.500 -0.203 0.000 0.774 148 K HN 0.495 nan 8.250 nan 0.000 0.480 149 A N 0.730 123.397 122.820 -0.255 0.000 2.066 149 A HA -0.109 4.218 4.320 0.012 0.000 0.218 149 A C 1.600 179.191 177.584 0.013 0.000 1.157 149 A CA 1.113 53.109 52.037 -0.070 0.000 0.670 149 A CB -0.288 18.738 19.000 0.044 0.000 0.804 149 A HN 0.488 nan 8.150 nan 0.000 0.453 150 F N -5.019 114.892 119.950 -0.064 0.000 2.883 150 F HA 0.320 4.853 4.527 0.010 0.000 0.351 150 F C 1.240 177.004 175.800 -0.059 0.000 0.970 150 F CA 0.187 58.153 58.000 -0.057 0.000 1.130 150 F CB -0.058 38.911 39.000 -0.051 0.000 1.015 150 F HN -0.123 nan 8.300 nan 0.000 0.585 151 V N 3.175 122.768 119.914 -0.535 0.000 2.688 151 V HA -0.251 3.876 4.120 0.012 0.000 0.256 151 V C 2.062 178.118 176.094 -0.064 0.000 1.084 151 V CA 2.831 64.947 62.300 -0.307 0.000 1.103 151 V CB -0.656 30.914 31.823 -0.422 0.000 0.688 151 V HN 0.629 nan 8.190 nan 0.000 0.480 152 D N -0.739 119.628 120.400 -0.054 0.000 2.348 152 D HA -0.148 4.499 4.640 0.012 0.000 0.216 152 D C 1.789 178.097 176.300 0.014 0.000 0.970 152 D CA 0.820 54.818 54.000 -0.004 0.000 0.889 152 D CB -0.241 40.550 40.800 -0.015 0.000 0.912 152 D HN 0.522 nan 8.370 nan 0.000 0.524 153 L N 0.312 121.546 121.223 0.019 0.000 2.492 153 L HA 0.163 4.510 4.340 0.012 0.000 0.223 153 L C 1.099 177.948 176.870 -0.036 0.000 1.132 153 L CA 0.002 54.848 54.840 0.010 0.000 0.850 153 L CB -0.170 41.909 42.059 0.033 0.000 0.966 153 L HN -0.128 nan 8.230 nan 0.000 0.454 154 I N 2.074 122.587 120.570 -0.095 0.000 2.494 154 I HA -0.077 4.100 4.170 0.012 0.000 0.289 154 I C 0.786 176.751 176.117 -0.255 0.000 1.106 154 I CA 0.065 61.182 61.300 -0.306 0.000 1.369 154 I CB 0.418 37.999 38.000 -0.699 0.000 1.410 154 I HN 0.202 nan 8.210 nan 0.000 0.523 155 D N 4.250 124.554 120.400 -0.160 0.000 2.423 155 D HA -0.007 4.640 4.640 0.012 0.000 0.208 155 D C 0.277 176.593 176.300 0.026 0.000 1.068 155 D CA 0.064 54.055 54.000 -0.015 0.000 0.860 155 D CB 0.181 40.983 40.800 0.003 0.000 0.992 155 D HN 0.539 nan 8.370 nan 0.000 0.504 156 N N -0.631 118.018 118.700 -0.085 0.000 2.480 156 N HA 0.240 4.987 4.740 0.012 0.000 0.289 156 N C -1.107 174.361 175.510 -0.070 0.000 1.073 156 N CA -0.540 52.521 53.050 0.018 0.000 0.885 156 N CB 0.958 39.453 38.487 0.013 0.000 1.421 156 N HN -0.242 nan 8.380 nan 0.000 0.503 157 F N 1.044 121.019 119.950 0.040 0.000 2.692 157 F HA 0.228 4.763 4.527 0.012 0.000 0.303 157 F C 0.888 176.721 175.800 0.055 0.000 1.114 157 F CA -0.113 57.915 58.000 0.047 0.000 1.361 157 F CB 0.456 39.481 39.000 0.041 0.000 1.063 157 F HN 0.517 nan 8.300 nan 0.000 0.550 158 D N -1.141 119.358 120.400 0.166 0.000 2.392 158 D HA 0.017 4.664 4.640 0.012 0.000 0.206 158 D C 1.435 177.803 176.300 0.113 0.000 1.046 158 D CA 0.520 54.605 54.000 0.140 0.000 0.865 158 D CB -0.024 40.853 40.800 0.129 0.000 0.969 158 D HN 0.118 nan 8.370 nan 0.000 0.509 159 N N -0.148 118.584 118.700 0.053 0.000 2.325 159 N HA 0.048 4.795 4.740 0.012 0.000 0.182 159 N C -0.205 175.304 175.510 -0.003 0.000 1.088 159 N CA 0.202 53.265 53.050 0.022 0.000 0.879 159 N CB 1.546 40.021 38.487 -0.020 0.000 0.983 159 N HN -0.026 nan 8.380 nan 0.000 0.471 160 V N 1.784 121.675 119.914 -0.039 0.000 2.448 160 V HA 0.468 4.595 4.120 0.012 0.000 0.295 160 V C -0.514 175.561 176.094 -0.032 0.000 1.025 160 V CA -0.783 61.483 62.300 -0.057 0.000 0.859 160 V CB 1.841 33.591 31.823 -0.122 0.000 0.988 160 V HN -0.122 nan 8.190 nan 0.000 0.431 161 I N 5.475 126.004 120.570 -0.068 0.000 2.465 161 I HA 0.484 4.661 4.170 0.012 0.000 0.291 161 I C -0.320 175.758 176.117 -0.065 0.000 1.014 161 I CA -0.186 61.032 61.300 -0.137 0.000 1.093 161 I CB 1.813 39.527 38.000 -0.477 0.000 1.267 161 I HN 0.361 nan 8.210 nan 0.000 0.431 162 L N 5.901 127.142 121.223 0.031 0.000 2.325 162 L HA 0.715 5.062 4.340 0.012 0.000 0.279 162 L C -0.672 176.176 176.870 -0.037 0.000 1.054 162 L CA -0.995 53.930 54.840 0.143 0.000 0.804 162 L CB 1.513 43.804 42.059 0.387 0.000 1.200 162 L HN 0.241 nan 8.230 nan 0.000 0.436 163 V N 2.188 121.971 119.914 -0.218 0.000 2.531 163 V HA 0.232 4.359 4.120 0.012 0.000 0.301 163 V C -1.112 174.538 176.094 -0.741 0.000 1.034 163 V CA -0.644 61.454 62.300 -0.336 0.000 0.865 163 V CB 1.832 33.508 31.823 -0.244 0.000 0.995 163 V HN 0.486 nan 8.190 nan 0.000 0.424 164 Y N 4.209 124.119 120.300 -0.650 0.000 2.404 164 Y HA 0.478 5.035 4.550 0.011 0.000 0.344 164 Y C 0.323 175.992 175.900 -0.386 0.000 0.970 164 Y CA -0.729 56.995 58.100 -0.626 0.000 1.180 164 Y CB 0.950 39.201 38.460 -0.349 0.000 1.138 164 Y HN 0.691 nan 8.280 nan 0.000 0.510 165 E N 8.921 128.606 120.200 -0.858 0.000 2.055 165 E HA 0.212 4.569 4.350 0.012 0.000 0.274 165 E C -2.513 173.529 176.600 -0.929 0.000 0.949 165 E CA -2.228 53.686 56.400 -0.809 0.000 0.775 165 E CB 0.818 30.184 29.700 -0.557 0.000 1.097 165 E HN 0.462 nan 8.360 nan 0.000 0.404 166 P HA 0.053 nan 4.420 nan 0.000 0.244 166 P C 0.572 177.482 177.300 -0.649 0.000 1.769 166 P CA 0.029 62.696 63.100 -0.722 0.000 1.102 166 P CB 0.077 31.395 31.700 -0.637 0.000 1.937 167 L N 1.190 122.232 121.223 -0.302 0.000 2.261 167 L HA -0.113 4.234 4.340 0.012 0.000 0.216 167 L C 2.451 179.257 176.870 -0.106 0.000 1.114 167 L CA 1.183 55.909 54.840 -0.191 0.000 0.777 167 L CB -0.987 41.022 42.059 -0.084 0.000 0.910 167 L HN 0.392 nan 8.230 nan 0.000 0.440 168 W N 0.468 121.750 121.300 -0.030 0.000 2.392 168 W HA -0.063 4.603 4.660 0.010 0.000 0.279 168 W C 1.880 178.403 176.519 0.006 0.000 1.225 168 W CA 0.834 58.181 57.345 0.002 0.000 1.233 168 W CB -0.783 28.698 29.460 0.034 0.000 1.122 168 W HN 0.135 nan 8.180 nan 0.000 0.561 169 A N 0.619 122.971 122.820 -0.781 0.000 2.095 169 A HA 0.246 4.573 4.320 0.012 0.000 0.212 169 A C 0.715 178.093 177.584 -0.343 0.000 1.162 169 A CA 0.071 51.693 52.037 -0.693 0.000 0.753 169 A CB -0.474 17.825 19.000 -1.168 0.000 0.840 169 A HN 0.090 nan 8.150 nan 0.000 0.468 170 I N 0.244 120.634 120.570 -0.301 0.000 2.352 170 I HA 0.463 4.640 4.170 0.012 0.000 0.290 170 I C 1.385 177.444 176.117 -0.096 0.000 1.036 170 I CA 1.111 62.302 61.300 -0.181 0.000 1.336 170 I CB 0.998 38.885 38.000 -0.188 0.000 1.407 170 I HN 0.372 nan 8.210 nan 0.000 0.497 171 G N 3.444 112.208 108.800 -0.060 0.000 2.155 171 G HA2 -0.301 3.666 3.960 0.012 0.000 0.257 171 G HA3 -0.301 3.666 3.960 0.012 0.000 0.257 171 G C 0.805 175.701 174.900 -0.008 0.000 0.983 171 G CA 0.737 45.824 45.100 -0.023 0.000 0.676 171 G HN 0.575 nan 8.290 nan 0.000 0.528 172 T N -1.316 113.233 114.554 -0.009 0.000 3.038 172 T HA 0.445 4.802 4.350 0.012 0.000 0.244 172 T C 2.057 176.774 174.700 0.028 0.000 1.016 172 T CA 1.694 63.807 62.100 0.022 0.000 1.098 172 T CB 0.345 69.246 68.868 0.054 0.000 0.954 172 T HN 1.869 nan 8.240 nan 0.000 0.469 173 G N 1.638 110.449 108.800 0.018 0.000 2.175 173 G HA2 -0.141 3.826 3.960 0.012 0.000 0.182 173 G HA3 -0.141 3.826 3.960 0.012 0.000 0.182 173 G C -0.110 174.817 174.900 0.045 0.000 1.003 173 G CA -0.528 44.587 45.100 0.025 0.000 0.666 173 G HN 0.399 nan 8.290 nan 0.000 0.506 174 K N 0.589 121.027 120.400 0.062 0.000 2.138 174 K HA 0.601 4.928 4.320 0.012 0.000 0.263 174 K C -0.430 176.204 176.600 0.057 0.000 0.965 174 K CA -0.370 55.991 56.287 0.123 0.000 0.868 174 K CB 1.914 34.577 32.500 0.271 0.000 1.083 174 K HN 0.065 nan 8.250 nan 0.000 0.443 175 T N 0.541 115.159 114.554 0.106 0.000 2.875 175 T HA 0.498 4.855 4.350 0.012 0.000 0.284 175 T C -0.965 173.804 174.700 0.115 0.000 0.995 175 T CA -0.563 61.568 62.100 0.051 0.000 1.060 175 T CB 0.850 69.754 68.868 0.060 0.000 0.967 175 T HN 0.604 nan 8.240 nan 0.000 0.476 176 A N 3.589 126.408 122.820 -0.001 0.000 2.271 176 A HA 0.633 4.960 4.320 0.012 0.000 0.317 176 A C 0.619 178.279 177.584 0.126 0.000 1.245 176 A CA -0.709 51.411 52.037 0.139 0.000 0.857 176 A CB 0.313 19.295 19.000 -0.029 0.000 1.175 176 A HN 0.955 nan 8.150 nan 0.000 0.512 177 T N 0.789 115.445 114.554 0.169 0.000 2.904 177 T HA 0.446 4.803 4.350 0.012 0.000 0.290 177 T C -1.941 172.759 174.700 0.000 0.000 1.018 177 T CA -1.537 60.603 62.100 0.066 0.000 1.075 177 T CB 0.979 69.892 68.868 0.076 0.000 0.986 177 T HN 0.265 nan 8.240 nan 0.000 0.523 178 P HA -0.054 nan 4.420 nan 0.000 0.219 178 P C 1.096 178.359 177.300 -0.063 0.000 1.146 178 P CA 0.920 63.944 63.100 -0.126 0.000 0.808 178 P CB 0.087 31.726 31.700 -0.100 0.000 0.779 179 E N -0.580 119.614 120.200 -0.010 0.000 2.072 179 E HA -0.160 4.197 4.350 0.012 0.000 0.191 179 E C 2.159 178.787 176.600 0.046 0.000 0.985 179 E CA 1.072 57.479 56.400 0.013 0.000 0.801 179 E CB -0.685 29.026 29.700 0.019 0.000 0.750 179 E HN 0.358 nan 8.360 nan 0.000 0.452 180 Q N -0.080 119.775 119.800 0.092 0.000 2.079 180 Q HA -0.076 4.271 4.340 0.012 0.000 0.200 180 Q C 2.195 178.322 176.000 0.211 0.000 0.974 180 Q CA 1.367 57.267 55.803 0.162 0.000 0.840 180 Q CB -0.177 28.725 28.738 0.274 0.000 0.898 180 Q HN 0.311 nan 8.270 nan 0.000 0.430 181 A N 0.689 123.625 122.820 0.194 0.000 1.930 181 A HA -0.265 4.062 4.320 0.012 0.000 0.217 181 A C 2.022 179.702 177.584 0.160 0.000 1.175 181 A CA 1.678 53.867 52.037 0.254 0.000 0.627 181 A CB -0.513 18.453 19.000 -0.057 0.000 0.815 181 A HN 0.296 nan 8.150 nan 0.000 0.443 182 Q N 0.228 120.039 119.800 0.019 0.000 2.050 182 Q HA -0.087 4.261 4.340 0.012 0.000 0.202 182 Q C 1.776 177.823 176.000 0.078 0.000 0.980 182 Q CA 1.919 57.727 55.803 0.008 0.000 0.840 182 Q CB -0.636 28.092 28.738 -0.018 0.000 0.898 182 Q HN 0.611 nan 8.270 nan 0.000 0.424 183 L N -0.578 120.683 121.223 0.063 0.000 2.083 183 L HA -0.159 4.188 4.340 0.012 0.000 0.209 183 L C 2.300 179.188 176.870 0.030 0.000 1.083 183 L CA 0.884 55.750 54.840 0.043 0.000 0.752 183 L CB -0.432 41.644 42.059 0.029 0.000 0.899 183 L HN 0.132 nan 8.230 nan 0.000 0.433 184 V N -1.116 118.811 119.914 0.023 0.000 2.323 184 V HA -0.282 3.845 4.120 0.012 0.000 0.244 184 V C 2.349 178.406 176.094 -0.062 0.000 1.041 184 V CA 1.730 63.960 62.300 -0.116 0.000 1.025 184 V CB -0.748 30.802 31.823 -0.455 0.000 0.656 184 V HN 0.392 nan 8.190 nan 0.000 0.451 185 H N 0.260 119.291 119.070 -0.065 0.000 2.387 185 H HA -0.161 4.402 4.556 0.012 0.000 0.299 185 H C 2.292 177.637 175.328 0.029 0.000 1.099 185 H CA 2.012 58.074 56.048 0.024 0.000 1.315 185 H CB -0.158 29.646 29.762 0.070 0.000 1.380 185 H HN 0.332 nan 8.280 nan 0.000 0.513 186 K N 0.281 120.762 120.400 0.135 0.000 2.057 186 K HA -0.200 4.127 4.320 0.012 0.000 0.207 186 K C 2.078 178.699 176.600 0.035 0.000 1.049 186 K CA 1.599 57.930 56.287 0.073 0.000 0.931 186 K CB 0.148 32.679 32.500 0.051 0.000 0.714 186 K HN 0.121 nan 8.250 nan 0.000 0.440 187 E N 1.004 121.212 120.200 0.013 0.000 2.106 187 E HA -0.118 4.239 4.350 0.012 0.000 0.192 187 E C 1.742 178.330 176.600 -0.019 0.000 0.984 187 E CA 1.191 57.583 56.400 -0.012 0.000 0.806 187 E CB -0.141 29.541 29.700 -0.030 0.000 0.750 187 E HN 0.374 nan 8.360 nan 0.000 0.458 188 I N 0.029 120.593 120.570 -0.011 0.000 2.179 188 I HA -0.258 3.919 4.170 0.012 0.000 0.242 188 I C 2.711 178.835 176.117 0.013 0.000 1.088 188 I CA 1.322 62.622 61.300 0.001 0.000 1.357 188 I CB -0.287 37.757 38.000 0.072 0.000 1.051 188 I HN 0.061 nan 8.210 nan 0.000 0.409 189 R N 0.701 121.224 120.500 0.038 0.000 2.120 189 R HA -0.173 4.174 4.340 0.012 0.000 0.234 189 R C 2.544 178.850 176.300 0.010 0.000 1.123 189 R CA 1.331 57.456 56.100 0.041 0.000 0.975 189 R CB -0.055 30.280 30.300 0.059 0.000 0.866 189 R HN 0.050 nan 8.270 nan 0.000 0.446 190 K N 0.333 120.733 120.400 -0.001 0.000 2.148 190 K HA -0.001 4.326 4.320 0.012 0.000 0.204 190 K C 1.909 178.490 176.600 -0.031 0.000 1.050 190 K CA 1.162 57.439 56.287 -0.016 0.000 0.942 190 K CB -0.350 32.141 32.500 -0.016 0.000 0.724 190 K HN 0.300 nan 8.250 nan 0.000 0.446 191 I N 0.133 120.677 120.570 -0.043 0.000 2.252 191 I HA -0.195 3.982 4.170 0.012 0.000 0.245 191 I C 2.256 178.335 176.117 -0.063 0.000 1.102 191 I CA 1.182 62.439 61.300 -0.071 0.000 1.385 191 I CB -0.219 37.712 38.000 -0.115 0.000 1.064 191 I HN 0.034 nan 8.210 nan 0.000 0.414 192 V N 0.544 120.437 119.914 -0.035 0.000 2.407 192 V HA -0.291 3.836 4.120 0.012 0.000 0.248 192 V C 2.643 178.727 176.094 -0.017 0.000 1.055 192 V CA 1.925 64.228 62.300 0.005 0.000 1.049 192 V CB -0.782 31.085 31.823 0.074 0.000 0.662 192 V HN 0.357 nan 8.190 nan 0.000 0.455 193 K N -0.255 120.126 120.400 -0.032 0.000 2.025 193 K HA -0.192 4.135 4.320 0.012 0.000 0.207 193 K C 1.871 178.444 176.600 -0.045 0.000 1.049 193 K CA 1.821 58.079 56.287 -0.048 0.000 0.933 193 K CB -0.736 31.741 32.500 -0.038 0.000 0.714 193 K HN 0.699 nan 8.250 nan 0.000 0.438 194 D N -0.274 120.102 120.400 -0.040 0.000 2.178 194 D HA -0.083 4.564 4.640 0.012 0.000 0.202 194 D C 1.935 178.212 176.300 -0.037 0.000 0.974 194 D CA 2.059 56.035 54.000 -0.039 0.000 0.841 194 D CB -0.170 40.605 40.800 -0.041 0.000 0.953 194 D HN 0.711 nan 8.370 nan 0.000 0.478 195 T N -3.102 111.430 114.554 -0.037 0.000 3.039 195 T HA 0.049 4.406 4.350 0.012 0.000 0.250 195 T C 2.085 176.784 174.700 -0.002 0.000 1.052 195 T CA 0.193 62.276 62.100 -0.029 0.000 1.125 195 T CB -0.156 68.682 68.868 -0.050 0.000 0.908 195 T HN 0.113 nan 8.240 nan 0.000 0.473 196 C N 0.498 119.800 119.300 0.003 0.000 3.294 196 C HA 0.757 5.224 4.460 0.012 0.000 0.441 196 C C 1.368 176.311 174.990 -0.079 0.000 1.364 196 C CA 0.016 59.048 59.018 0.022 0.000 2.059 196 C CB 0.039 27.875 27.740 0.158 0.000 2.925 196 C HN 1.008 nan 8.230 nan 0.000 0.633 197 G N 0.380 109.117 108.800 -0.105 0.000 2.340 197 G HA2 0.049 4.016 3.960 0.012 0.000 0.527 197 G HA3 0.049 4.016 3.960 0.012 0.000 0.527 197 G C -0.123 174.693 174.900 -0.139 0.000 1.381 197 G CA 0.178 45.206 45.100 -0.120 0.000 1.001 197 G HN 0.125 nan 8.290 nan 0.000 0.626 198 E N -0.000 120.136 120.200 -0.106 0.000 2.046 198 E HA -0.011 4.347 4.350 0.012 0.000 0.190 198 E C 2.850 179.384 176.600 -0.110 0.000 0.982 198 E CA 2.092 58.439 56.400 -0.089 0.000 0.800 198 E CB -0.178 29.486 29.700 -0.060 0.000 0.756 198 E HN 0.777 nan 8.360 nan 0.000 0.449 199 K N 0.313 120.638 120.400 -0.125 0.000 2.211 199 K HA -0.154 4.173 4.320 0.012 0.000 0.203 199 K C 1.862 178.338 176.600 -0.207 0.000 1.050 199 K CA 1.585 57.795 56.287 -0.127 0.000 0.945 199 K CB -0.569 31.869 32.500 -0.102 0.000 0.732 199 K HN 0.103 nan 8.250 nan 0.000 0.451 200 Q N -0.393 119.188 119.800 -0.365 0.000 2.083 200 Q HA 0.213 4.560 4.340 0.012 0.000 0.198 200 Q C 2.501 178.202 176.000 -0.498 0.000 0.969 200 Q CA 1.627 56.969 55.803 -0.768 0.000 0.838 200 Q CB -0.196 27.716 28.738 -1.377 0.000 0.900 200 Q HN 0.603 nan 8.270 nan 0.000 0.436 201 A N 0.893 123.553 122.820 -0.266 0.000 1.969 201 A HA -0.154 4.173 4.320 0.012 0.000 0.218 201 A C 1.631 179.201 177.584 -0.023 0.000 1.169 201 A CA 1.370 53.359 52.037 -0.079 0.000 0.635 201 A CB -0.415 18.554 19.000 -0.052 0.000 0.810 201 A HN 0.290 nan 8.150 nan 0.000 0.445 202 N N -0.556 118.114 118.700 -0.049 0.000 2.453 202 N HA -0.126 4.622 4.740 0.012 0.000 0.183 202 N C 1.681 177.196 175.510 0.009 0.000 1.041 202 N CA 1.211 54.252 53.050 -0.014 0.000 0.900 202 N CB -0.170 38.300 38.487 -0.027 0.000 0.961 202 N HN 0.775 nan 8.380 nan 0.000 0.443 203 Q N 0.074 119.875 119.800 0.001 0.000 2.324 203 Q HA 0.186 4.533 4.340 0.012 0.000 0.207 203 Q C 0.552 176.632 176.000 0.133 0.000 0.928 203 Q CA -0.114 55.722 55.803 0.055 0.000 0.890 203 Q CB 0.573 29.335 28.738 0.039 0.000 1.001 203 Q HN 0.236 nan 8.270 nan 0.000 0.517 204 I N 2.225 122.903 120.570 0.179 0.000 2.556 204 I HA 0.057 4.234 4.170 0.012 0.000 0.284 204 I C -0.544 175.672 176.117 0.164 0.000 1.114 204 I CA -0.273 61.171 61.300 0.239 0.000 1.418 204 I CB 0.510 38.729 38.000 0.366 0.000 1.394 204 I HN 0.053 nan 8.210 nan 0.000 0.552 205 R N 7.314 127.894 120.500 0.133 0.000 2.340 205 R HA 0.513 4.860 4.340 0.012 0.000 0.300 205 R C -1.002 175.356 176.300 0.097 0.000 1.069 205 R CA 0.088 56.255 56.100 0.112 0.000 0.984 205 R CB 0.532 30.876 30.300 0.073 0.000 1.003 205 R HN 0.518 nan 8.270 nan 0.000 0.459 206 I N 4.923 125.580 120.570 0.144 0.000 2.410 206 I HA 0.300 4.477 4.170 0.012 0.000 0.286 206 I C -0.583 175.679 176.117 0.242 0.000 1.009 206 I CA -0.563 60.827 61.300 0.150 0.000 1.111 206 I CB 1.098 39.186 38.000 0.146 0.000 1.262 206 I HN 0.261 nan 8.210 nan 0.000 0.443 207 L N 5.255 126.580 121.223 0.169 0.000 2.334 207 L HA 0.450 4.797 4.340 0.012 0.000 0.275 207 L C -0.631 176.506 176.870 0.446 0.000 1.036 207 L CA -1.024 53.959 54.840 0.239 0.000 0.807 207 L CB 1.139 43.265 42.059 0.111 0.000 1.231 207 L HN 0.432 nan 8.230 nan 0.000 0.438 208 Y N 0.594 121.111 120.300 0.361 0.000 2.359 208 Y HA 0.395 4.952 4.550 0.013 0.000 0.334 208 Y C 0.851 176.874 175.900 0.205 0.000 1.058 208 Y CA -0.410 57.902 58.100 0.354 0.000 1.244 208 Y CB 1.517 40.154 38.460 0.295 0.000 1.187 208 Y HN 0.608 nan 8.280 nan 0.000 0.510 209 G N 3.890 112.391 108.800 -0.499 0.000 3.651 209 G HA2 0.295 4.262 3.960 0.012 0.000 0.279 209 G HA3 0.295 4.262 3.960 0.012 0.000 0.279 209 G C 0.547 175.061 174.900 -0.643 0.000 1.024 209 G CA 0.181 45.013 45.100 -0.446 0.000 0.813 209 G HN 1.015 nan 8.290 nan 0.000 0.518 210 G N 0.259 108.337 108.800 -1.203 0.000 2.546 210 G HA2 0.342 4.309 3.960 0.012 0.000 0.239 210 G HA3 0.342 4.309 3.960 0.012 0.000 0.239 210 G C 0.113 174.830 174.900 -0.306 0.000 1.476 210 G CA -0.155 44.480 45.100 -0.775 0.000 1.064 210 G HN 0.183 nan 8.290 nan 0.000 0.561 211 S N -0.651 114.986 115.700 -0.106 0.000 2.405 211 S HA 0.412 4.889 4.470 0.012 0.000 0.291 211 S C -0.215 174.415 174.600 0.050 0.000 1.137 211 S CA -0.513 57.672 58.200 -0.025 0.000 1.061 211 S CB -0.247 62.933 63.200 -0.034 0.000 1.001 211 S HN 0.363 nan 8.310 nan 0.000 0.507 212 V N 6.568 126.487 119.914 0.007 0.000 2.459 212 V HA 0.557 4.684 4.120 0.012 0.000 0.295 212 V C -0.074 175.970 176.094 -0.083 0.000 1.029 212 V CA -0.858 61.398 62.300 -0.073 0.000 0.874 212 V CB 1.634 33.334 31.823 -0.204 0.000 0.985 212 V HN 0.987 nan 8.190 nan 0.000 0.438 213 N N 1.136 119.768 118.700 -0.114 0.000 3.102 213 N HA 0.332 5.079 4.740 0.012 0.000 0.299 213 N C 0.758 176.205 175.510 -0.104 0.000 1.482 213 N CA -0.149 52.860 53.050 -0.069 0.000 0.785 213 N CB 0.767 39.234 38.487 -0.032 0.000 1.680 213 N HN 0.441 nan 8.380 nan 0.000 0.594 214 T N -3.872 110.648 114.554 -0.057 0.000 3.007 214 T HA -0.086 4.271 4.350 0.012 0.000 0.270 214 T C 1.122 175.786 174.700 -0.060 0.000 1.107 214 T CA 1.403 63.467 62.100 -0.060 0.000 1.118 214 T CB -0.284 68.569 68.868 -0.025 0.000 0.889 214 T HN 0.664 nan 8.240 nan 0.000 0.506 215 E N 2.257 122.425 120.200 -0.054 0.000 2.060 215 E HA -0.118 4.239 4.350 0.012 0.000 0.189 215 E C 2.086 178.652 176.600 -0.058 0.000 0.974 215 E CA 1.050 57.424 56.400 -0.044 0.000 0.808 215 E CB -0.007 29.675 29.700 -0.030 0.000 0.768 215 E HN 0.644 nan 8.360 nan 0.000 0.453 216 N N 0.677 119.329 118.700 -0.079 0.000 2.424 216 N HA -0.103 4.644 4.740 0.012 0.000 0.178 216 N C 2.020 177.456 175.510 -0.123 0.000 1.060 216 N CA 1.012 54.010 53.050 -0.087 0.000 0.901 216 N CB -0.914 37.526 38.487 -0.078 0.000 0.979 216 N HN 0.409 nan 8.380 nan 0.000 0.451 217 C N 0.118 119.300 119.300 -0.196 0.000 2.413 217 C HA -0.060 4.407 4.460 0.012 0.000 0.276 217 C C 2.861 177.849 174.990 -0.003 0.000 1.248 217 C CA 1.004 59.834 59.018 -0.312 0.000 1.742 217 C CB -1.539 25.905 27.740 -0.493 0.000 2.017 217 C HN 0.588 nan 8.230 nan 0.000 0.481 218 S N 2.790 118.484 115.700 -0.009 0.000 2.387 218 S HA -0.142 4.335 4.470 0.012 0.000 0.226 218 S C 1.864 176.474 174.600 0.018 0.000 1.026 218 S CA 1.733 59.950 58.200 0.028 0.000 0.972 218 S CB -1.099 62.105 63.200 0.007 0.000 0.814 218 S HN 0.951 nan 8.310 nan 0.000 0.477 219 S N 2.142 117.836 115.700 -0.009 0.000 2.402 219 S HA 0.096 4.573 4.470 0.012 0.000 0.229 219 S C 1.843 176.423 174.600 -0.033 0.000 1.021 219 S CA 0.817 59.004 58.200 -0.021 0.000 0.974 219 S CB -0.802 62.378 63.200 -0.034 0.000 0.800 219 S HN 0.498 nan 8.310 nan 0.000 0.484 220 L N 0.377 121.587 121.223 -0.022 0.000 2.068 220 L HA 0.236 4.583 4.340 0.012 0.000 0.204 220 L C 2.565 179.432 176.870 -0.005 0.000 1.076 220 L CA 1.101 55.921 54.840 -0.034 0.000 0.753 220 L CB -0.347 41.722 42.059 0.017 0.000 0.910 220 L HN 0.281 nan 8.230 nan 0.000 0.439 221 I N -0.714 119.898 120.570 0.070 0.000 2.830 221 I HA -0.193 3.984 4.170 0.012 0.000 0.263 221 I C 2.231 178.290 176.117 -0.096 0.000 1.230 221 I CA 0.591 61.806 61.300 -0.141 0.000 1.480 221 I CB 0.008 37.861 38.000 -0.245 0.000 1.095 221 I HN 0.320 nan 8.210 nan 0.000 0.455 222 Q N 0.445 120.234 119.800 -0.019 0.000 2.297 222 Q HA -0.023 4.324 4.340 0.012 0.000 0.204 222 Q C 0.447 176.454 176.000 0.011 0.000 0.962 222 Q CA 0.546 56.358 55.803 0.016 0.000 0.879 222 Q CB -0.164 28.583 28.738 0.016 0.000 0.947 222 Q HN 0.501 nan 8.270 nan 0.000 0.462 223 Q N 1.024 120.809 119.800 -0.024 0.000 2.330 223 Q HA -0.068 4.279 4.340 0.012 0.000 0.279 223 Q C 1.251 177.252 176.000 0.002 0.000 1.024 223 Q CA 0.257 56.044 55.803 -0.028 0.000 0.900 223 Q CB 0.411 29.102 28.738 -0.079 0.000 1.221 223 Q HN 0.461 nan 8.270 nan 0.000 0.396 224 E N 1.358 121.572 120.200 0.023 0.000 2.204 224 E HA -0.188 4.169 4.350 0.012 0.000 0.195 224 E C -0.187 176.456 176.600 0.070 0.000 0.990 224 E CA 1.133 57.563 56.400 0.051 0.000 0.821 224 E CB 0.237 29.961 29.700 0.040 0.000 0.750 224 E HN 0.462 nan 8.360 nan 0.000 0.477 225 D N 0.599 121.034 120.400 0.059 0.000 2.398 225 D HA 0.219 4.866 4.640 0.012 0.000 0.210 225 D C 0.095 176.478 176.300 0.138 0.000 1.094 225 D CA 0.011 54.078 54.000 0.112 0.000 0.839 225 D CB 0.651 41.532 40.800 0.136 0.000 0.963 225 D HN 0.217 nan 8.370 nan 0.000 0.506 226 I N 1.766 122.328 120.570 -0.014 0.000 2.312 226 I HA 0.121 4.298 4.170 0.012 0.000 0.290 226 I C 0.307 176.376 176.117 -0.080 0.000 1.008 226 I CA -0.309 60.920 61.300 -0.119 0.000 1.226 226 I CB 1.403 39.184 38.000 -0.364 0.000 1.371 226 I HN -0.323 nan 8.210 nan 0.000 0.468 227 D N 5.624 126.027 120.400 0.006 0.000 2.424 227 D HA 0.336 4.983 4.640 0.012 0.000 0.220 227 D C 0.746 176.919 176.300 -0.212 0.000 1.150 227 D CA 0.273 54.304 54.000 0.052 0.000 0.831 227 D CB 1.255 42.198 40.800 0.238 0.000 0.981 227 D HN 0.828 nan 8.370 nan 0.000 0.500 228 G N 0.219 108.695 108.800 -0.539 0.000 2.320 228 G HA2 0.221 4.188 3.960 0.012 0.000 0.274 228 G HA3 0.221 4.188 3.960 0.012 0.000 0.274 228 G C -1.754 172.677 174.900 -0.781 0.000 1.324 228 G CA -1.077 43.505 45.100 -0.863 0.000 0.957 228 G HN 0.038 nan 8.290 nan 0.000 0.481 229 F N -1.106 118.930 119.950 0.143 0.000 2.613 229 F HA 0.745 5.279 4.527 0.011 0.000 0.310 229 F C -0.375 175.538 175.800 0.188 0.000 1.085 229 F CA -1.034 57.065 58.000 0.165 0.000 0.945 229 F CB 2.114 41.202 39.000 0.148 0.000 1.298 229 F HN 0.472 nan 8.300 nan 0.000 0.455 230 L N 3.145 124.556 121.223 0.312 0.000 2.272 230 L HA 0.666 5.013 4.340 0.012 0.000 0.284 230 L C -1.014 175.971 176.870 0.191 0.000 1.045 230 L CA -0.461 54.511 54.840 0.220 0.000 0.842 230 L CB 0.666 42.777 42.059 0.087 0.000 1.224 230 L HN 0.442 nan 8.230 nan 0.000 0.430 231 V N 5.687 125.743 119.914 0.237 0.000 2.465 231 V HA 0.606 4.733 4.120 0.012 0.000 0.279 231 V C 0.941 177.094 176.094 0.099 0.000 1.045 231 V CA 0.185 62.595 62.300 0.182 0.000 0.938 231 V CB 0.714 32.734 31.823 0.328 0.000 0.986 231 V HN 0.859 nan 8.190 nan 0.000 0.467 232 G N 2.526 111.369 108.800 0.071 0.000 2.722 232 G HA2 0.018 3.985 3.960 0.012 0.000 0.201 232 G HA3 0.018 3.985 3.960 0.012 0.000 0.201 232 G C 1.010 175.945 174.900 0.059 0.000 1.926 232 G CA 0.110 45.247 45.100 0.063 0.000 0.872 232 G HN 0.571 nan 8.290 nan 0.000 0.581 233 N N 1.261 119.984 118.700 0.040 0.000 2.094 233 N HA -0.126 4.621 4.740 0.012 0.000 0.191 233 N C 2.236 177.768 175.510 0.037 0.000 1.023 233 N CA 1.416 54.483 53.050 0.028 0.000 0.857 233 N CB -0.503 37.992 38.487 0.014 0.000 1.013 233 N HN 0.329 nan 8.380 nan 0.000 0.426 234 A N 0.283 123.138 122.820 0.059 0.000 2.121 234 A HA -0.067 4.260 4.320 0.012 0.000 0.218 234 A C 2.185 179.862 177.584 0.156 0.000 1.154 234 A CA 1.506 53.607 52.037 0.105 0.000 0.679 234 A CB -0.514 18.554 19.000 0.113 0.000 0.795 234 A HN 0.434 nan 8.150 nan 0.000 0.458 235 S N -0.584 115.131 115.700 0.026 0.000 2.522 235 S HA 0.103 4.580 4.470 0.012 0.000 0.227 235 S C 1.411 176.058 174.600 0.080 0.000 0.986 235 S CA 0.674 58.702 58.200 -0.287 0.000 0.929 235 S CB -0.459 62.464 63.200 -0.462 0.000 0.769 235 S HN 0.458 nan 8.310 nan 0.000 0.529 236 L N 0.069 121.308 121.223 0.026 0.000 2.558 236 L HA 0.292 4.639 4.340 0.012 0.000 0.225 236 L C 0.585 177.401 176.870 -0.090 0.000 1.128 236 L CA 0.260 55.010 54.840 -0.151 0.000 0.868 236 L CB -0.119 41.835 42.059 -0.175 0.000 1.006 236 L HN 0.160 nan 8.230 nan 0.000 0.454 237 K N -0.097 120.346 120.400 0.071 0.000 2.156 237 K HA 0.229 4.556 4.320 0.012 0.000 0.250 237 K C 0.452 177.208 176.600 0.261 0.000 0.955 237 K CA -0.576 55.771 56.287 0.100 0.000 0.855 237 K CB 1.486 34.044 32.500 0.097 0.000 1.101 237 K HN -0.087 nan 8.250 nan 0.000 0.434 238 E N 0.439 120.755 120.200 0.193 0.000 2.265 238 E HA -0.151 4.206 4.350 0.012 0.000 0.196 238 E C 1.267 178.054 176.600 0.311 0.000 0.996 238 E CA 1.261 57.836 56.400 0.291 0.000 0.832 238 E CB 0.021 29.807 29.700 0.144 0.000 0.756 238 E HN 0.591 nan 8.360 nan 0.000 0.491 239 S N 0.307 116.140 115.700 0.221 0.000 2.603 239 S HA -0.087 4.391 4.470 0.012 0.000 0.229 239 S C 1.532 176.234 174.600 0.170 0.000 0.972 239 S CA -0.105 58.188 58.200 0.155 0.000 0.935 239 S CB -0.378 62.880 63.200 0.098 0.000 0.769 239 S HN 0.259 nan 8.310 nan 0.000 0.536 240 F N 3.538 123.544 119.950 0.093 0.000 2.269 240 F HA -0.088 4.446 4.527 0.012 0.000 0.301 240 F C 2.116 177.845 175.800 -0.118 0.000 1.082 240 F CA 1.082 59.076 58.000 -0.011 0.000 1.360 240 F CB -0.536 38.465 39.000 0.003 0.000 1.041 240 F HN 0.212 nan 8.300 nan 0.000 0.512 241 V N -2.015 117.814 119.914 -0.141 0.000 2.469 241 V HA -0.252 3.875 4.120 0.012 0.000 0.251 241 V C 1.935 177.911 176.094 -0.197 0.000 1.064 241 V CA 2.277 64.455 62.300 -0.204 0.000 1.066 241 V CB -0.937 30.891 31.823 0.008 0.000 0.667 241 V HN 0.197 nan 8.190 nan 0.000 0.461 242 D N 0.634 120.961 120.400 -0.123 0.000 2.183 242 D HA 0.006 4.653 4.640 0.012 0.000 0.203 242 D C 2.112 178.323 176.300 -0.148 0.000 0.969 242 D CA 1.657 55.599 54.000 -0.097 0.000 0.842 242 D CB -0.095 40.679 40.800 -0.043 0.000 0.957 242 D HN 0.540 nan 8.370 nan 0.000 0.484 243 I N 0.736 121.165 120.570 -0.236 0.000 2.252 243 I HA -0.195 3.982 4.170 0.012 0.000 0.245 243 I C 2.337 178.299 176.117 -0.258 0.000 1.102 243 I CA 0.671 61.813 61.300 -0.262 0.000 1.385 243 I CB -0.118 37.694 38.000 -0.315 0.000 1.064 243 I HN -0.081 nan 8.210 nan 0.000 0.414 244 I N 0.646 120.929 120.570 -0.479 0.000 2.226 244 I HA -0.289 3.888 4.170 0.012 0.000 0.245 244 I C 2.431 178.408 176.117 -0.233 0.000 1.100 244 I CA 1.453 62.499 61.300 -0.423 0.000 1.374 244 I CB -0.455 37.188 38.000 -0.596 0.000 1.057 244 I HN 0.140 nan 8.210 nan 0.000 0.413 245 K N 0.743 121.038 120.400 -0.176 0.000 2.152 245 K HA -0.163 4.164 4.320 0.012 0.000 0.206 245 K C 2.279 178.856 176.600 -0.039 0.000 1.048 245 K CA 1.791 58.027 56.287 -0.085 0.000 0.933 245 K CB -0.189 32.275 32.500 -0.059 0.000 0.721 245 K HN 0.438 nan 8.250 nan 0.000 0.447 246 S N 0.224 115.906 115.700 -0.032 0.000 2.447 246 S HA -0.037 4.440 4.470 0.012 0.000 0.233 246 S C 1.982 176.602 174.600 0.034 0.000 1.006 246 S CA 0.818 59.027 58.200 0.016 0.000 0.957 246 S CB 0.081 63.304 63.200 0.039 0.000 0.773 246 S HN 0.269 nan 8.310 nan 0.000 0.507 247 A N 0.731 123.557 122.820 0.010 0.000 2.195 247 A HA 0.484 4.811 4.320 0.012 0.000 0.210 247 A C 1.175 178.850 177.584 0.150 0.000 1.165 247 A CA -0.125 51.931 52.037 0.030 0.000 0.806 247 A CB -0.361 18.592 19.000 -0.077 0.000 0.847 247 A HN 0.545 nan 8.150 nan 0.000 0.482 248 M N 0.000 119.632 119.600 0.053 0.000 2.572 248 M HA 0.000 4.487 4.480 0.012 0.000 0.227 248 M CA 0.000 55.328 55.300 0.047 0.000 0.988 248 M CB 0.000 32.607 32.600 0.012 0.000 1.302 248 M HN 0.000 nan 8.290 nan 0.000 0.411