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 2z91_1_A DATA FIRST_RESID 3 DATA SEQUENCE QLLESGPDLV KPSQSLSLTc TVTGYSITSG YNHWIRQFPG NKLEWMGYIH DATA SEQUENCE YRGTTNYNTS LKSRISITRD SSKNQFFLQV TTEDTATYYc ACDDFYSXDY DATA SEQUENCE WGQGTIVTVS SAKTTPPSVY PLAPGXXXXX XSMVTLGcLV KGYFPEPVTV DATA SEQUENCE TWNSGSLSSG VHTFPAVLQS DLYTLSSSVT VPSSTWPSET VTcNVAHPAS DATA SEQUENCE STKVDKKIVP 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 175.957 176.000 -0.072 0.000 1.003 3 Q CA 0.000 55.741 55.803 -0.103 0.000 1.022 3 Q CB 0.000 28.631 28.738 -0.179 0.000 1.108 4 L N 1.919 123.121 121.223 -0.036 0.000 2.410 4 L HA 0.705 5.046 4.340 0.001 0.000 0.270 4 L C -1.101 175.757 176.870 -0.019 0.000 0.983 4 L CA -0.783 54.032 54.840 -0.041 0.000 0.822 4 L CB 2.377 44.405 42.059 -0.051 0.000 1.285 4 L HN 0.093 nan 8.230 nan 0.000 0.409 5 L N 2.347 123.545 121.223 -0.043 0.000 2.410 5 L HA 0.522 4.862 4.340 0.001 0.000 0.270 5 L C -0.774 176.080 176.870 -0.027 0.000 0.983 5 L CA -0.044 54.786 54.840 -0.016 0.000 0.822 5 L CB 2.262 44.315 42.059 -0.010 0.000 1.285 5 L HN 0.502 nan 8.230 nan 0.000 0.409 6 E N 2.187 122.397 120.200 0.017 0.000 2.231 6 E HA 0.749 5.100 4.350 0.001 0.000 0.277 6 E C -0.933 175.700 176.600 0.055 0.000 0.999 6 E CA -0.427 56.019 56.400 0.077 0.000 0.827 6 E CB 1.621 31.422 29.700 0.169 0.000 1.101 6 E HN 0.547 nan 8.360 nan 0.000 0.393 7 S N 0.345 116.082 115.700 0.062 0.000 2.541 7 S HA 0.929 5.400 4.470 0.001 0.000 0.271 7 S C -0.219 174.379 174.600 -0.002 0.000 1.133 7 S CA -0.499 57.712 58.200 0.019 0.000 0.876 7 S CB 1.937 65.146 63.200 0.014 0.000 1.105 7 S HN 0.852 nan 8.310 nan 0.000 0.470 8 G N 0.907 109.685 108.800 -0.037 0.000 2.328 8 G HA2 0.519 4.479 3.960 0.001 0.000 0.299 8 G HA3 0.519 4.479 3.960 0.001 0.000 0.299 8 G C -3.502 171.347 174.900 -0.086 0.000 1.435 8 G CA -0.815 44.243 45.100 -0.070 0.000 0.865 8 G HN 0.739 nan 8.290 nan 0.000 0.601 9 P HA 0.218 nan 4.420 nan 0.000 0.268 9 P C 0.161 177.399 177.300 -0.103 0.000 1.208 9 P CA -0.191 62.854 63.100 -0.091 0.000 0.777 9 P CB 0.984 32.632 31.700 -0.087 0.000 0.875 10 D N 1.036 121.380 120.400 -0.095 0.000 2.149 10 D HA -0.003 4.638 4.640 0.001 0.000 0.206 10 D C 0.154 176.402 176.300 -0.087 0.000 0.967 10 D CA 0.797 54.738 54.000 -0.099 0.000 0.848 10 D CB 0.145 40.875 40.800 -0.115 0.000 0.998 10 D HN 0.163 nan 8.370 nan 0.000 0.474 11 L N 1.500 122.683 121.223 -0.066 0.000 2.296 11 L HA 0.404 4.744 4.340 0.001 0.000 0.286 11 L C -0.892 175.966 176.870 -0.021 0.000 1.023 11 L CA -0.658 54.165 54.840 -0.029 0.000 0.812 11 L CB 1.972 44.037 42.059 0.010 0.000 1.223 11 L HN -0.132 nan 8.230 nan 0.000 0.421 12 V N 4.766 124.673 119.914 -0.012 0.000 2.638 12 V HA 0.432 4.553 4.120 0.001 0.000 0.306 12 V C -0.471 175.629 176.094 0.010 0.000 1.052 12 V CA -0.825 61.462 62.300 -0.021 0.000 0.885 12 V CB 2.109 33.896 31.823 -0.061 0.000 0.999 12 V HN 0.736 nan 8.190 nan 0.000 0.424 13 K N 5.870 126.275 120.400 0.009 0.000 2.295 13 K HA 0.378 4.699 4.320 0.001 0.000 0.270 13 K C -2.504 174.104 176.600 0.014 0.000 1.011 13 K CA -1.311 54.988 56.287 0.021 0.000 0.953 13 K CB 0.615 33.122 32.500 0.012 0.000 0.956 13 K HN 0.545 nan 8.250 nan 0.000 0.477 14 P HA -0.088 nan 4.420 nan 0.000 0.269 14 P C 0.086 177.389 177.300 0.005 0.000 1.209 14 P CA 0.468 63.580 63.100 0.018 0.000 0.776 14 P CB 0.878 32.592 31.700 0.023 0.000 0.876 15 S N -0.606 115.094 115.700 0.000 0.000 2.154 15 S HA -0.193 4.277 4.470 0.001 0.000 0.247 15 S C 0.679 175.269 174.600 -0.017 0.000 1.170 15 S CA 0.681 58.877 58.200 -0.008 0.000 1.419 15 S CB -1.783 61.413 63.200 -0.006 0.000 1.768 15 S HN 0.451 nan 8.310 nan 0.000 0.587 16 Q N 1.670 121.458 119.800 -0.020 0.000 2.225 16 Q HA 0.723 5.064 4.340 0.001 0.000 0.177 16 Q C 0.372 176.342 176.000 -0.049 0.000 1.073 16 Q CA 0.429 56.212 55.803 -0.034 0.000 1.134 16 Q CB 0.768 29.485 28.738 -0.034 0.000 1.210 16 Q HN 0.591 nan 8.270 nan 0.000 0.599 17 S N -0.358 115.302 115.700 -0.066 0.000 2.537 17 S HA 0.598 5.069 4.470 0.001 0.000 0.301 17 S C -1.025 173.503 174.600 -0.121 0.000 1.092 17 S CA -0.772 57.373 58.200 -0.092 0.000 1.048 17 S CB 0.595 63.738 63.200 -0.095 0.000 1.053 17 S HN 0.448 nan 8.310 nan 0.000 0.501 18 L N 3.618 124.744 121.223 -0.161 0.000 2.307 18 L HA 0.715 5.055 4.340 0.001 0.000 0.284 18 L C -0.993 175.710 176.870 -0.278 0.000 1.023 18 L CA -0.135 54.566 54.840 -0.232 0.000 0.810 18 L CB 1.661 43.546 42.059 -0.291 0.000 1.231 18 L HN 0.743 nan 8.230 nan 0.000 0.423 19 S N 5.746 121.279 115.700 -0.278 0.000 2.538 19 S HA 0.739 5.210 4.470 0.001 0.000 0.288 19 S C -0.896 173.534 174.600 -0.284 0.000 1.108 19 S CA -0.580 57.457 58.200 -0.271 0.000 0.971 19 S CB 1.973 65.055 63.200 -0.197 0.000 1.041 19 S HN 0.523 nan 8.310 nan 0.000 0.483 20 L N 1.662 122.697 121.223 -0.313 0.000 2.424 20 L HA 0.656 4.996 4.340 0.001 0.000 0.258 20 L C -0.716 176.159 176.870 0.009 0.000 0.995 20 L CA -0.670 54.024 54.840 -0.243 0.000 0.821 20 L CB 2.751 44.506 42.059 -0.507 0.000 1.383 20 L HN 0.554 nan 8.230 nan 0.000 0.410 21 T N 0.030 114.671 114.554 0.146 0.000 2.829 21 T HA 0.344 4.694 4.350 0.001 0.000 0.280 21 T C -1.098 173.653 174.700 0.085 0.000 0.999 21 T CA -0.393 61.834 62.100 0.211 0.000 0.983 21 T CB 1.792 70.801 68.868 0.235 0.000 0.968 21 T HN 0.573 nan 8.240 nan 0.000 0.446 22 c N 3.881 122.358 118.600 -0.206 0.000 2.322 22 c HA 0.651 5.221 4.570 0.001 0.000 0.324 22 c C 0.088 173.946 174.090 -0.387 0.000 1.249 22 c CA -0.330 55.737 56.329 -0.437 0.000 1.453 22 c CB -0.818 40.986 42.510 -1.177 0.000 2.145 22 c HN 0.957 nan 8.230 nan 0.000 0.466 23 T N 5.739 120.180 114.554 -0.187 0.000 2.743 23 T HA 0.468 4.819 4.350 0.001 0.000 0.292 23 T C -0.053 174.603 174.700 -0.074 0.000 0.972 23 T CA -0.341 61.694 62.100 -0.108 0.000 0.967 23 T CB 1.026 69.864 68.868 -0.050 0.000 0.926 23 T HN 0.545 nan 8.240 nan 0.000 0.459 24 V N 3.929 123.823 119.914 -0.034 0.000 2.617 24 V HA 0.779 4.899 4.120 0.001 0.000 0.298 24 V C 0.542 176.635 176.094 -0.002 0.000 1.048 24 V CA -0.775 61.519 62.300 -0.009 0.000 0.964 24 V CB 1.667 33.515 31.823 0.042 0.000 1.004 24 V HN 1.114 nan 8.190 nan 0.000 0.466 25 T N -0.617 113.928 114.554 -0.014 0.000 2.952 25 T HA 0.667 5.017 4.350 0.001 0.000 0.305 25 T C 0.410 175.103 174.700 -0.010 0.000 1.064 25 T CA 0.066 62.162 62.100 -0.007 0.000 1.008 25 T CB 1.627 70.487 68.868 -0.014 0.000 1.078 25 T HN 1.775 nan 8.240 nan 0.000 0.459 26 G N 0.355 109.161 108.800 0.009 0.000 2.176 26 G HA2 -0.114 3.846 3.960 0.001 0.000 0.232 26 G HA3 -0.114 3.846 3.960 0.001 0.000 0.232 26 G C -0.350 174.607 174.900 0.094 0.000 0.986 26 G CA 0.203 45.312 45.100 0.016 0.000 0.643 26 G HN 1.431 nan 8.290 nan 0.000 0.522 27 Y N 0.019 120.284 120.300 -0.058 0.000 2.522 27 Y HA 0.535 5.085 4.550 0.001 0.000 0.326 27 Y C -0.424 175.470 175.900 -0.010 0.000 1.198 27 Y CA -0.450 57.631 58.100 -0.031 0.000 1.112 27 Y CB 1.094 39.523 38.460 -0.051 0.000 1.342 27 Y HN 0.589 nan 8.280 nan 0.000 0.460 28 S N 5.810 121.481 115.700 -0.048 0.000 2.448 28 S HA 0.250 4.721 4.470 0.001 0.000 0.279 28 S C 1.329 176.099 174.600 0.284 0.000 1.195 28 S CA -0.259 57.978 58.200 0.061 0.000 1.051 28 S CB -0.236 62.916 63.200 -0.080 0.000 0.948 28 S HN 0.701 nan 8.310 nan 0.000 0.493 29 I N 3.239 123.944 120.570 0.225 0.000 3.164 29 I HA 0.000 4.171 4.170 0.001 0.000 0.278 29 I C 1.440 177.669 176.117 0.187 0.000 1.320 29 I CA 1.256 62.674 61.300 0.198 0.000 1.422 29 I CB -0.910 37.150 38.000 0.100 0.000 1.066 29 I HN 0.701 nan 8.210 nan 0.000 0.503 30 T N -3.917 110.732 114.554 0.158 0.000 3.022 30 T HA 0.225 4.576 4.350 0.001 0.000 0.250 30 T C 1.641 176.381 174.700 0.067 0.000 1.060 30 T CA 0.459 62.639 62.100 0.133 0.000 1.013 30 T CB 0.208 69.121 68.868 0.075 0.000 0.982 30 T HN 0.299 nan 8.240 nan 0.000 0.508 31 S N 0.949 116.704 115.700 0.092 0.000 2.335 31 S HA 0.497 4.967 4.470 0.001 0.000 0.217 31 S C 1.218 175.881 174.600 0.105 0.000 1.032 31 S CA 0.805 59.005 58.200 0.001 0.000 0.985 31 S CB -0.354 62.768 63.200 -0.129 0.000 0.896 31 S HN 0.929 nan 8.310 nan 0.000 0.445 32 G N -1.947 107.115 108.800 0.436 0.000 2.619 32 G HA2 0.566 4.526 3.960 0.001 0.000 0.305 32 G HA3 0.566 4.526 3.960 0.001 0.000 0.305 32 G C -1.701 173.403 174.900 0.340 0.000 1.330 32 G CA -0.658 44.651 45.100 0.349 0.000 0.789 32 G HN 0.185 nan 8.290 nan 0.000 0.487 33 Y N -1.915 118.436 120.300 0.085 0.000 2.504 33 Y HA -0.216 4.335 4.550 0.001 0.000 0.025 33 Y C 0.544 176.389 175.900 -0.092 0.000 1.700 33 Y CA 0.469 58.538 58.100 -0.052 0.000 1.420 33 Y CB -0.439 37.910 38.460 -0.185 0.000 2.066 33 Y HN 0.805 nan 8.280 nan 0.000 0.254 34 N N -0.022 118.674 118.700 -0.007 0.000 2.867 34 N HA 0.675 5.416 4.740 0.001 0.000 0.326 34 N C -1.167 174.104 175.510 -0.398 0.000 1.355 34 N CA -0.587 52.236 53.050 -0.378 0.000 0.830 34 N CB 0.719 38.765 38.487 -0.735 0.000 1.152 34 N HN 0.571 nan 8.380 nan 0.000 0.569 35 H N -2.233 116.725 119.070 -0.187 0.000 2.921 35 H HA 0.128 4.684 4.556 0.001 0.000 0.287 35 H C -1.448 173.772 175.328 -0.181 0.000 1.434 35 H CA -0.549 55.494 56.048 -0.008 0.000 1.178 35 H CB 0.493 30.319 29.762 0.107 0.000 1.836 35 H HN 0.454 nan 8.280 nan 0.000 0.495 36 W N 1.853 123.262 121.300 0.181 0.000 2.619 36 W HA 0.656 5.316 4.660 0.001 0.000 0.327 36 W C -0.695 175.829 176.519 0.008 0.000 1.027 36 W CA -0.313 57.100 57.345 0.114 0.000 1.233 36 W CB 1.326 30.846 29.460 0.099 0.000 1.370 36 W HN 0.246 nan 8.180 nan 0.000 0.453 37 I N 4.373 125.118 120.570 0.290 0.000 2.619 37 I HA 0.544 4.714 4.170 0.001 0.000 0.292 37 I C -0.278 175.970 176.117 0.219 0.000 1.100 37 I CA -1.363 60.061 61.300 0.208 0.000 1.043 37 I CB 2.110 40.218 38.000 0.180 0.000 1.239 37 I HN 0.386 nan 8.210 nan 0.000 0.420 38 R N 4.032 124.519 120.500 -0.022 0.000 2.854 38 R HA 0.717 5.057 4.340 0.001 0.000 0.271 38 R C -1.258 174.857 176.300 -0.309 0.000 0.996 38 R CA -0.941 54.964 56.100 -0.324 0.000 0.961 38 R CB 2.192 31.908 30.300 -0.974 0.000 1.182 38 R HN 0.628 nan 8.270 nan 0.000 0.479 39 Q N 2.125 121.741 119.800 -0.307 0.000 2.310 39 Q HA 0.336 4.676 4.340 0.001 0.000 0.270 39 Q C -1.580 174.256 176.000 -0.274 0.000 1.025 39 Q CA -0.694 54.995 55.803 -0.191 0.000 0.772 39 Q CB 1.277 30.090 28.738 0.126 0.000 1.253 39 Q HN 0.565 nan 8.270 nan 0.000 0.450 40 F N 3.938 123.902 119.950 0.023 0.000 2.380 40 F HA 0.383 4.911 4.527 0.001 0.000 0.325 40 F C -1.589 174.237 175.800 0.044 0.000 1.136 40 F CA -1.929 56.085 58.000 0.024 0.000 1.171 40 F CB 0.327 39.345 39.000 0.031 0.000 1.230 40 F HN 0.440 nan 8.300 nan 0.000 0.554 41 P HA 0.152 nan 4.420 nan 0.000 0.265 41 P C 0.470 177.868 177.300 0.163 0.000 1.222 41 P CA 0.635 63.839 63.100 0.173 0.000 0.767 41 P CB 0.705 32.504 31.700 0.165 0.000 0.801 42 G N 3.549 112.429 108.800 0.133 0.000 2.367 42 G HA2 -0.188 3.773 3.960 0.001 0.000 0.181 42 G HA3 -0.188 3.773 3.960 0.001 0.000 0.181 42 G C 0.482 175.447 174.900 0.109 0.000 1.000 42 G CA -0.019 45.147 45.100 0.111 0.000 0.693 42 G HN 0.437 nan 8.290 nan 0.000 0.480 43 N N -0.992 117.783 118.700 0.125 0.000 2.979 43 N HA -0.133 4.608 4.740 0.001 0.000 0.234 43 N C 0.365 175.947 175.510 0.119 0.000 0.938 43 N CA 1.489 54.602 53.050 0.104 0.000 0.961 43 N CB -0.829 37.700 38.487 0.069 0.000 1.089 43 N HN 0.634 nan 8.380 nan 0.000 0.576 44 K N 1.777 122.287 120.400 0.183 0.000 2.412 44 K HA 0.257 4.578 4.320 0.001 0.000 0.281 44 K C 0.139 176.873 176.600 0.223 0.000 1.027 44 K CA 0.090 56.510 56.287 0.222 0.000 0.989 44 K CB 0.371 33.048 32.500 0.295 0.000 0.935 44 K HN 0.233 nan 8.250 nan 0.000 0.475 45 L N 2.903 124.224 121.223 0.163 0.000 2.334 45 L HA 0.435 4.775 4.340 0.001 0.000 0.275 45 L C 0.181 177.152 176.870 0.168 0.000 1.036 45 L CA -0.429 54.482 54.840 0.118 0.000 0.807 45 L CB 1.418 43.543 42.059 0.111 0.000 1.231 45 L HN 0.637 nan 8.230 nan 0.000 0.438 46 E N 1.528 121.802 120.200 0.124 0.000 2.287 46 E HA 0.113 4.463 4.350 0.001 0.000 0.274 46 E C -1.887 174.847 176.600 0.223 0.000 0.896 46 E CA -0.693 55.826 56.400 0.199 0.000 0.788 46 E CB 1.396 31.230 29.700 0.225 0.000 1.244 46 E HN 0.498 nan 8.360 nan 0.000 0.408 47 W N 7.213 128.581 121.300 0.114 0.000 2.304 47 W HA 0.184 4.845 4.660 0.002 0.000 0.313 47 W C 0.229 176.849 176.519 0.167 0.000 1.323 47 W CA 0.024 57.450 57.345 0.136 0.000 1.223 47 W CB 0.692 30.231 29.460 0.131 0.000 1.237 47 W HN 0.699 nan 8.180 nan 0.000 0.535 48 M N 4.693 124.009 119.600 -0.472 0.000 2.429 48 M HA 0.320 4.800 4.480 0.001 0.000 0.265 48 M C 1.048 176.795 176.300 -0.922 0.000 1.120 48 M CA 1.233 56.256 55.300 -0.462 0.000 1.173 48 M CB -0.048 32.473 32.600 -0.130 0.000 1.343 48 M HN 0.598 nan 8.290 nan 0.000 0.464 49 G N -0.572 107.435 108.800 -1.321 0.000 2.320 49 G HA2 0.369 4.330 3.960 0.001 0.000 0.297 49 G HA3 0.369 4.330 3.960 0.001 0.000 0.297 49 G C -2.247 172.564 174.900 -0.149 0.000 1.344 49 G CA -0.728 43.790 45.100 -0.969 0.000 0.851 49 G HN 0.281 nan 8.290 nan 0.000 0.567 50 Y N -1.669 118.632 120.300 0.001 0.000 2.744 50 Y HA 0.869 5.419 4.550 0.001 0.000 0.330 50 Y C -1.426 174.347 175.900 -0.212 0.000 1.263 50 Y CA -1.874 56.130 58.100 -0.160 0.000 1.065 50 Y CB 1.405 39.554 38.460 -0.518 0.000 1.306 50 Y HN 0.996 nan 8.280 nan 0.000 0.459 51 I N 1.581 122.200 120.570 0.081 0.000 2.569 51 I HA 0.438 4.608 4.170 0.001 0.000 0.290 51 I C -0.840 175.267 176.117 -0.016 0.000 1.088 51 I CA -0.570 60.729 61.300 -0.002 0.000 1.047 51 I CB 1.645 39.620 38.000 -0.042 0.000 1.237 51 I HN 0.957 nan 8.210 nan 0.000 0.421 52 H N 4.730 123.842 119.070 0.069 0.000 2.465 52 H HA 0.011 4.568 4.556 0.001 0.000 0.367 52 H C 0.233 175.525 175.328 -0.060 0.000 1.737 52 H CA 0.974 56.975 56.048 -0.078 0.000 1.447 52 H CB 0.371 30.031 29.762 -0.170 0.000 1.620 52 H HN 0.639 nan 8.280 nan 0.000 0.587 53 Y N -0.969 119.426 120.300 0.158 0.000 2.483 53 Y HA 0.007 4.557 4.550 0.001 0.000 0.291 53 Y C 0.908 176.854 175.900 0.078 0.000 1.143 53 Y CA 0.470 58.625 58.100 0.091 0.000 1.289 53 Y CB -0.199 38.312 38.460 0.085 0.000 0.983 53 Y HN 0.181 nan 8.280 nan 0.000 0.556 54 R N 1.477 122.097 120.500 0.201 0.000 2.589 54 R HA 0.366 4.706 4.340 0.001 0.000 0.293 54 R C 1.222 177.586 176.300 0.106 0.000 0.963 54 R CA -0.253 55.964 56.100 0.194 0.000 0.905 54 R CB 1.279 31.622 30.300 0.072 0.000 1.144 54 R HN 0.376 nan 8.270 nan 0.000 0.459 55 G N 2.309 111.173 108.800 0.106 0.000 2.724 55 G HA2 -0.174 3.787 3.960 0.001 0.000 0.213 55 G HA3 -0.174 3.787 3.960 0.001 0.000 0.213 55 G C -0.012 174.924 174.900 0.059 0.000 1.137 55 G CA 0.674 45.824 45.100 0.084 0.000 0.745 55 G HN 0.579 nan 8.290 nan 0.000 0.567 56 T N 0.292 114.886 114.554 0.067 0.000 2.870 56 T HA 0.397 4.747 4.350 0.001 0.000 0.300 56 T C 0.421 175.132 174.700 0.017 0.000 0.989 56 T CA 0.193 62.332 62.100 0.066 0.000 1.139 56 T CB 1.615 70.561 68.868 0.129 0.000 0.920 56 T HN 0.102 nan 8.240 nan 0.000 0.537 57 T N 2.545 117.010 114.554 -0.149 0.000 2.940 57 T HA 0.543 4.894 4.350 0.001 0.000 0.288 57 T C -0.976 173.346 174.700 -0.630 0.000 1.045 57 T CA -0.969 60.880 62.100 -0.418 0.000 1.018 57 T CB 0.989 69.538 68.868 -0.532 0.000 1.151 57 T HN 0.720 nan 8.240 nan 0.000 0.529 58 N N 1.633 119.770 118.700 -0.938 0.000 2.542 58 N HA 0.371 5.112 4.740 0.001 0.000 0.288 58 N C -1.875 173.329 175.510 -0.509 0.000 1.115 58 N CA -0.500 52.113 53.050 -0.729 0.000 0.924 58 N CB 1.236 39.201 38.487 -0.870 0.000 1.526 58 N HN 0.578 nan 8.380 nan 0.000 0.515 59 Y N 0.727 120.974 120.300 -0.089 0.000 2.549 59 Y HA 0.333 4.884 4.550 0.001 0.000 0.339 59 Y C 0.546 176.473 175.900 0.044 0.000 1.053 59 Y CA -1.277 56.742 58.100 -0.135 0.000 1.105 59 Y CB 1.043 39.439 38.460 -0.106 0.000 1.258 59 Y HN 0.473 nan 8.280 nan 0.000 0.478 60 N N 0.974 119.745 118.700 0.118 0.000 2.452 60 N HA -0.032 4.709 4.740 0.001 0.000 0.266 60 N C 0.627 176.257 175.510 0.199 0.000 1.209 60 N CA 0.500 53.717 53.050 0.278 0.000 0.929 60 N CB 1.221 39.805 38.487 0.161 0.000 1.063 60 N HN 0.788 nan 8.380 nan 0.000 0.472 61 T N 1.931 116.610 114.554 0.208 0.000 2.649 61 T HA -0.245 4.106 4.350 0.001 0.000 0.268 61 T C 1.698 176.461 174.700 0.104 0.000 1.036 61 T CA 2.343 64.528 62.100 0.142 0.000 1.157 61 T CB -0.414 68.528 68.868 0.124 0.000 0.861 61 T HN 0.761 nan 8.240 nan 0.000 0.445 62 S N 0.635 116.399 115.700 0.106 0.000 2.603 62 S HA 0.148 4.619 4.470 0.001 0.000 0.229 62 S C 1.551 176.186 174.600 0.058 0.000 0.972 62 S CA 0.390 58.638 58.200 0.080 0.000 0.935 62 S CB -0.457 62.797 63.200 0.090 0.000 0.769 62 S HN 0.511 nan 8.310 nan 0.000 0.536 63 L N -0.895 120.356 121.223 0.047 0.000 2.878 63 L HA 0.382 4.722 4.340 0.001 0.000 0.253 63 L C 2.025 178.866 176.870 -0.048 0.000 1.135 63 L CA -0.146 54.690 54.840 -0.006 0.000 0.943 63 L CB -0.017 42.021 42.059 -0.034 0.000 1.307 63 L HN 0.124 nan 8.230 nan 0.000 0.545 64 K N 1.590 121.996 120.400 0.010 0.000 2.163 64 K HA -0.251 4.070 4.320 0.001 0.000 0.210 64 K C 2.126 178.716 176.600 -0.016 0.000 1.048 64 K CA 2.298 58.604 56.287 0.032 0.000 0.928 64 K CB -0.277 32.280 32.500 0.095 0.000 0.716 64 K HN 0.393 nan 8.250 nan 0.000 0.459 65 S N -1.235 114.454 115.700 -0.018 0.000 2.501 65 S HA 0.040 4.511 4.470 0.001 0.000 0.220 65 S C 1.611 176.178 174.600 -0.056 0.000 0.997 65 S CA 0.212 58.398 58.200 -0.024 0.000 0.919 65 S CB 0.072 63.268 63.200 -0.006 0.000 0.778 65 S HN 0.356 nan 8.310 nan 0.000 0.523 66 R N -0.365 120.085 120.500 -0.084 0.000 2.373 66 R HA 0.527 4.868 4.340 0.001 0.000 0.221 66 R C 0.201 176.402 176.300 -0.165 0.000 0.893 66 R CA -0.079 55.962 56.100 -0.098 0.000 1.049 66 R CB 0.417 30.677 30.300 -0.067 0.000 1.119 66 R HN 0.403 nan 8.270 nan 0.000 0.535 67 I N 0.101 120.511 120.570 -0.267 0.000 2.577 67 I HA 0.323 4.494 4.170 0.001 0.000 0.305 67 I C -0.884 174.894 176.117 -0.566 0.000 0.986 67 I CA -0.521 60.526 61.300 -0.422 0.000 1.189 67 I CB 1.889 39.569 38.000 -0.535 0.000 1.355 67 I HN -0.097 nan 8.210 nan 0.000 0.476 68 S N 6.824 122.259 115.700 -0.442 0.000 2.566 68 S HA 0.597 5.068 4.470 0.001 0.000 0.273 68 S C -1.212 173.371 174.600 -0.029 0.000 1.157 68 S CA -0.601 57.464 58.200 -0.225 0.000 0.938 68 S CB 0.954 64.106 63.200 -0.081 0.000 1.087 68 S HN 0.460 nan 8.310 nan 0.000 0.474 69 I N 4.294 125.013 120.570 0.248 0.000 2.436 69 I HA 0.531 4.702 4.170 0.001 0.000 0.289 69 I C 0.080 176.398 176.117 0.334 0.000 1.010 69 I CA -0.419 61.092 61.300 0.350 0.000 1.098 69 I CB 2.323 40.615 38.000 0.487 0.000 1.266 69 I HN 0.798 nan 8.210 nan 0.000 0.434 70 T N 2.970 117.746 114.554 0.371 0.000 2.812 70 T HA 0.811 5.161 4.350 0.001 0.000 0.294 70 T C -0.660 174.283 174.700 0.404 0.000 1.159 70 T CA -1.039 61.268 62.100 0.344 0.000 1.008 70 T CB 2.519 71.575 68.868 0.313 0.000 1.289 70 T HN 0.793 nan 8.240 nan 0.000 0.514 71 R N -0.381 120.314 120.500 0.324 0.000 2.781 71 R HA 0.744 5.085 4.340 0.001 0.000 0.269 71 R C -2.167 174.282 176.300 0.249 0.000 1.025 71 R CA -0.866 55.364 56.100 0.216 0.000 0.914 71 R CB 1.388 31.784 30.300 0.159 0.000 1.236 71 R HN 0.627 nan 8.270 nan 0.000 0.465 72 D N -0.020 120.474 120.400 0.156 0.000 2.375 72 D HA 0.288 4.928 4.640 0.001 0.000 0.259 72 D C -0.008 176.355 176.300 0.105 0.000 1.235 72 D CA -0.431 53.678 54.000 0.182 0.000 0.924 72 D CB 1.821 42.785 40.800 0.273 0.000 1.143 72 D HN 0.528 nan 8.370 nan 0.000 0.529 73 S N 1.259 117.018 115.700 0.098 0.000 2.377 73 S HA -0.271 4.200 4.470 0.001 0.000 0.224 73 S C 2.078 176.715 174.600 0.062 0.000 1.042 73 S CA 1.941 60.186 58.200 0.076 0.000 1.086 73 S CB -0.411 62.831 63.200 0.070 0.000 0.995 73 S HN 0.730 nan 8.310 nan 0.000 0.428 74 S N 1.818 117.555 115.700 0.062 0.000 2.399 74 S HA -0.231 4.240 4.470 0.001 0.000 0.235 74 S C 1.413 176.042 174.600 0.049 0.000 1.063 74 S CA 1.572 59.803 58.200 0.051 0.000 1.070 74 S CB -0.484 62.748 63.200 0.053 0.000 0.904 74 S HN 0.537 nan 8.310 nan 0.000 0.456 75 K N 0.824 121.260 120.400 0.061 0.000 2.374 75 K HA 0.234 4.555 4.320 0.001 0.000 0.196 75 K C 0.197 176.818 176.600 0.034 0.000 1.023 75 K CA 0.198 56.517 56.287 0.052 0.000 1.103 75 K CB -0.109 32.438 32.500 0.078 0.000 0.848 75 K HN 0.398 nan 8.250 nan 0.000 0.528 76 N N 2.756 121.479 118.700 0.038 0.000 2.714 76 N HA -0.206 4.535 4.740 0.001 0.000 0.253 76 N C -1.555 173.968 175.510 0.021 0.000 1.024 76 N CA 0.897 53.972 53.050 0.042 0.000 0.726 76 N CB -0.726 37.784 38.487 0.039 0.000 0.908 76 N HN 0.427 nan 8.380 nan 0.000 0.542 77 Q N -0.450 119.336 119.800 -0.024 0.000 2.418 77 Q HA 0.637 4.978 4.340 0.001 0.000 0.282 77 Q C -0.756 175.077 176.000 -0.279 0.000 1.044 77 Q CA -1.134 54.568 55.803 -0.168 0.000 0.813 77 Q CB 1.260 29.835 28.738 -0.272 0.000 1.428 77 Q HN 0.223 nan 8.270 nan 0.000 0.402 78 F N -0.967 118.688 119.950 -0.492 0.000 2.603 78 F HA 0.875 5.403 4.527 0.001 0.000 0.317 78 F C -1.411 174.118 175.800 -0.452 0.000 1.066 78 F CA -1.222 56.495 58.000 -0.472 0.000 0.941 78 F CB 1.267 40.208 39.000 -0.098 0.000 1.291 78 F HN 0.457 nan 8.300 nan 0.000 0.472 79 F N 1.324 121.499 119.950 0.376 0.000 2.618 79 F HA 0.776 5.303 4.527 0.001 0.000 0.332 79 F C -0.965 174.930 175.800 0.158 0.000 1.061 79 F CA -1.315 56.810 58.000 0.208 0.000 0.974 79 F CB 1.870 40.903 39.000 0.055 0.000 1.310 79 F HN 0.583 nan 8.300 nan 0.000 0.491 80 L N 1.431 122.601 121.223 -0.088 0.000 2.409 80 L HA 0.577 4.918 4.340 0.001 0.000 0.272 80 L C -1.387 175.259 176.870 -0.374 0.000 0.980 80 L CA -0.157 54.372 54.840 -0.519 0.000 0.826 80 L CB 1.934 43.013 42.059 -1.633 0.000 1.268 80 L HN 0.710 nan 8.230 nan 0.000 0.407 81 Q N 4.183 123.824 119.800 -0.265 0.000 2.413 81 Q HA 0.928 5.269 4.340 0.001 0.000 0.276 81 Q C -1.447 174.416 176.000 -0.229 0.000 1.099 81 Q CA -0.918 54.747 55.803 -0.230 0.000 0.814 81 Q CB 3.193 31.837 28.738 -0.156 0.000 1.379 81 Q HN 0.680 nan 8.270 nan 0.000 0.436 82 V N -2.621 117.285 119.914 -0.013 0.000 3.216 82 V HA 0.787 4.907 4.120 0.001 0.000 0.273 82 V C -1.052 175.055 176.094 0.022 0.000 1.664 82 V CA -0.799 61.507 62.300 0.009 0.000 1.021 82 V CB 1.358 33.183 31.823 0.003 0.000 1.250 82 V HN 0.951 nan 8.190 nan 0.000 0.463 83 T N -2.334 112.245 114.554 0.042 0.000 2.887 83 T HA 0.593 4.944 4.350 0.001 0.000 0.292 83 T C 1.172 175.912 174.700 0.065 0.000 1.087 83 T CA 0.111 62.236 62.100 0.042 0.000 1.009 83 T CB 1.368 70.254 68.868 0.031 0.000 1.203 83 T HN 2.107 nan 8.240 nan 0.000 0.518 84 T N -1.125 113.466 114.554 0.063 0.000 2.778 84 T HA -0.152 4.198 4.350 0.001 0.000 0.269 84 T C 1.342 176.102 174.700 0.100 0.000 1.050 84 T CA 1.304 63.456 62.100 0.087 0.000 1.137 84 T CB -0.694 68.218 68.868 0.074 0.000 0.860 84 T HN 0.658 nan 8.240 nan 0.000 0.468 85 E N 1.509 121.749 120.200 0.067 0.000 2.463 85 E HA -0.092 4.258 4.350 0.001 0.000 0.201 85 E C 1.198 177.894 176.600 0.160 0.000 1.045 85 E CA 0.738 57.164 56.400 0.043 0.000 0.872 85 E CB -0.269 29.418 29.700 -0.021 0.000 0.797 85 E HN 0.697 nan 8.360 nan 0.000 0.538 86 D N 0.360 120.884 120.400 0.206 0.000 2.349 86 D HA -0.001 4.640 4.640 0.001 0.000 0.214 86 D C -0.020 176.485 176.300 0.343 0.000 1.063 86 D CA 0.190 54.377 54.000 0.312 0.000 0.847 86 D CB 0.328 41.256 40.800 0.215 0.000 0.933 86 D HN -0.061 nan 8.370 nan 0.000 0.513 87 T N 1.565 116.287 114.554 0.280 0.000 2.817 87 T HA 0.411 4.761 4.350 0.001 0.000 0.295 87 T C 0.181 175.041 174.700 0.266 0.000 0.958 87 T CA 0.078 62.327 62.100 0.248 0.000 1.157 87 T CB 0.835 69.824 68.868 0.200 0.000 0.898 87 T HN 0.141 nan 8.240 nan 0.000 0.536 88 A N 3.456 126.404 122.820 0.213 0.000 2.483 88 A HA 0.675 4.995 4.320 0.001 0.000 0.294 88 A C -0.503 177.057 177.584 -0.039 0.000 1.077 88 A CA -0.976 51.052 52.037 -0.015 0.000 0.633 88 A CB 0.908 19.662 19.000 -0.409 0.000 1.318 88 A HN 0.528 nan 8.150 nan 0.000 0.455 89 T N 1.351 115.783 114.554 -0.204 0.000 2.767 89 T HA 0.576 4.927 4.350 0.001 0.000 0.288 89 T C -1.361 173.098 174.700 -0.402 0.000 0.963 89 T CA 0.439 62.407 62.100 -0.221 0.000 1.019 89 T CB -0.041 68.665 68.868 -0.270 0.000 0.923 89 T HN 0.321 nan 8.240 nan 0.000 0.468 90 Y N 2.493 122.649 120.300 -0.241 0.000 2.328 90 Y HA 0.493 5.044 4.550 0.001 0.000 0.337 90 Y C -0.281 175.592 175.900 -0.045 0.000 1.008 90 Y CA -1.094 56.976 58.100 -0.050 0.000 1.129 90 Y CB 0.727 39.205 38.460 0.028 0.000 1.185 90 Y HN 0.577 nan 8.280 nan 0.000 0.476 91 Y N 1.639 122.141 120.300 0.337 0.000 2.468 91 Y HA 0.601 5.152 4.550 0.002 0.000 0.342 91 Y C 0.114 176.046 175.900 0.053 0.000 1.021 91 Y CA -1.327 56.921 58.100 0.247 0.000 1.079 91 Y CB 1.417 40.083 38.460 0.342 0.000 1.226 91 Y HN 0.691 nan 8.280 nan 0.000 0.460 92 c N 0.560 119.109 118.600 -0.086 0.000 2.454 92 c HA 1.052 5.623 4.570 0.001 0.000 0.336 92 c C -0.096 173.782 174.090 -0.353 0.000 1.189 92 c CA -0.708 55.265 56.329 -0.594 0.000 1.877 92 c CB 0.565 42.347 42.510 -1.213 0.000 2.348 92 c HN 1.095 nan 8.230 nan 0.000 0.508 93 A N 0.474 123.070 122.820 -0.373 0.000 2.581 93 A HA 0.973 5.293 4.320 0.001 0.000 0.290 93 A C -0.606 176.837 177.584 -0.235 0.000 1.119 93 A CA 0.055 51.830 52.037 -0.437 0.000 0.670 93 A CB 0.797 19.134 19.000 -1.105 0.000 1.280 93 A HN 2.494 nan 8.150 nan 0.000 0.425 94 C N -0.222 118.942 119.300 -0.226 0.000 3.241 94 C HA 1.017 5.478 4.460 0.001 0.000 0.312 94 C C -1.750 173.196 174.990 -0.073 0.000 1.350 94 C CA 0.014 58.944 59.018 -0.145 0.000 1.415 94 C CB 1.736 29.270 27.740 -0.342 0.000 1.770 94 C HN 1.525 nan 8.230 nan 0.000 0.466 95 D N -0.061 120.411 120.400 0.120 0.000 2.798 95 D HA 0.478 5.119 4.640 0.001 0.000 0.265 95 D C -1.917 174.553 176.300 0.284 0.000 1.223 95 D CA -0.158 53.965 54.000 0.205 0.000 0.743 95 D CB 0.920 41.732 40.800 0.020 0.000 1.276 95 D HN 0.756 nan 8.370 nan 0.000 0.421 96 D N -1.102 119.395 120.400 0.162 0.000 2.801 96 D HA 0.294 4.934 4.640 0.001 0.000 0.277 96 D C 1.175 177.514 176.300 0.064 0.000 1.125 96 D CA -0.797 53.229 54.000 0.044 0.000 1.102 96 D CB -0.371 40.349 40.800 -0.133 0.000 1.400 96 D HN 0.296 nan 8.370 nan 0.000 0.601 97 F N -0.234 119.736 119.950 0.034 0.000 2.126 97 F HA -0.029 4.499 4.527 0.001 0.000 0.299 97 F C 0.473 176.352 175.800 0.132 0.000 1.096 97 F CA 0.564 58.599 58.000 0.059 0.000 1.255 97 F CB -0.433 38.595 39.000 0.047 0.000 0.997 97 F HN 0.281 nan 8.300 nan 0.000 0.479 98 Y N 2.650 122.375 120.300 -0.959 0.000 2.837 98 Y HA 0.509 5.060 4.550 0.001 0.000 0.356 98 Y C -0.313 175.359 175.900 -0.379 0.000 1.035 98 Y CA -0.372 57.255 58.100 -0.789 0.000 1.165 98 Y CB 0.047 37.716 38.460 -1.319 0.000 1.147 98 Y HN 0.472 nan 8.280 nan 0.000 0.628 102 Y N -0.353 119.922 120.300 -0.042 0.000 2.457 102 Y HA 0.623 5.174 4.550 0.001 0.000 0.343 102 Y C -0.771 175.141 175.900 0.020 0.000 0.994 102 Y CA -0.652 57.455 58.100 0.011 0.000 1.031 102 Y CB 1.840 40.206 38.460 -0.156 0.000 1.246 102 Y HN 0.349 nan 8.280 nan 0.000 0.449 103 W N 0.522 121.837 121.300 0.024 0.000 2.850 103 W HA 0.762 5.423 4.660 0.001 0.000 0.349 103 W C 0.283 176.825 176.519 0.039 0.000 1.133 103 W CA -1.239 56.107 57.345 0.002 0.000 1.117 103 W CB 1.249 30.669 29.460 -0.067 0.000 1.442 103 W HN 0.670 nan 8.180 nan 0.000 0.575 104 G N -0.231 108.762 108.800 0.321 0.000 2.531 104 G HA2 0.344 4.305 3.960 0.001 0.000 0.313 104 G HA3 0.344 4.305 3.960 0.001 0.000 0.313 104 G C 0.364 175.451 174.900 0.312 0.000 1.238 104 G CA -0.511 44.723 45.100 0.223 0.000 0.994 104 G HN 0.578 nan 8.290 nan 0.000 0.493 105 Q N -1.000 118.923 119.800 0.205 0.000 2.230 105 Q HA 0.299 4.639 4.340 0.001 0.000 0.202 105 Q C 1.028 177.165 176.000 0.227 0.000 0.963 105 Q CA 0.623 56.541 55.803 0.192 0.000 0.866 105 Q CB -0.100 28.695 28.738 0.094 0.000 0.931 105 Q HN 1.479 nan 8.270 nan 0.000 0.452 106 G N 0.067 108.954 108.800 0.146 0.000 2.785 106 G HA2 -0.132 3.829 3.960 0.001 0.000 0.686 106 G HA3 -0.132 3.829 3.960 0.001 0.000 0.686 106 G C -0.937 173.872 174.900 -0.151 0.000 1.155 106 G CA -0.188 44.770 45.100 -0.236 0.000 0.760 106 G HN 0.210 nan 8.290 nan 0.000 0.624 107 T N 1.684 116.157 114.554 -0.136 0.000 2.928 107 T HA 0.606 4.957 4.350 0.001 0.000 0.296 107 T C 0.579 175.264 174.700 -0.025 0.000 1.000 107 T CA -0.500 61.569 62.100 -0.052 0.000 0.989 107 T CB 0.549 69.416 68.868 -0.002 0.000 1.005 107 T HN 0.703 nan 8.240 nan 0.000 0.442 108 I N 4.187 124.733 120.570 -0.040 0.000 2.529 108 I HA 0.417 4.588 4.170 0.001 0.000 0.284 108 I C -0.279 175.838 176.117 -0.001 0.000 1.082 108 I CA -0.469 60.826 61.300 -0.008 0.000 1.406 108 I CB 1.252 39.224 38.000 -0.047 0.000 1.405 108 I HN 0.233 nan 8.210 nan 0.000 0.548 109 V N 4.954 124.905 119.914 0.062 0.000 2.577 109 V HA 0.332 4.452 4.120 0.001 0.000 0.303 109 V C -0.201 175.918 176.094 0.043 0.000 1.042 109 V CA -0.499 61.796 62.300 -0.008 0.000 0.872 109 V CB 2.121 33.858 31.823 -0.143 0.000 0.998 109 V HN 0.740 nan 8.190 nan 0.000 0.423 110 T N 4.186 118.737 114.554 -0.005 0.000 2.794 110 T HA 0.528 4.878 4.350 0.001 0.000 0.280 110 T C -0.330 174.408 174.700 0.062 0.000 0.987 110 T CA -0.372 61.747 62.100 0.032 0.000 0.993 110 T CB 1.602 70.436 68.868 -0.057 0.000 0.939 110 T HN 0.339 nan 8.240 nan 0.000 0.449 111 V N 3.511 123.489 119.914 0.108 0.000 2.318 111 V HA 0.707 4.828 4.120 0.001 0.000 0.271 111 V C 0.116 176.294 176.094 0.140 0.000 1.030 111 V CA -0.327 62.032 62.300 0.098 0.000 0.844 111 V CB 0.827 32.704 31.823 0.091 0.000 1.015 111 V HN 0.941 nan 8.190 nan 0.000 0.460 112 S N 3.005 118.798 115.700 0.153 0.000 2.552 112 S HA 0.378 4.848 4.470 0.001 0.000 0.272 112 S C 0.592 175.271 174.600 0.133 0.000 1.150 112 S CA -0.199 58.111 58.200 0.183 0.000 0.849 112 S CB 2.295 65.720 63.200 0.376 0.000 1.113 112 S HN 0.500 nan 8.310 nan 0.000 0.458 113 S N 1.667 117.410 115.700 0.072 0.000 2.501 113 S HA 0.329 4.800 4.470 0.001 0.000 0.220 113 S C 1.064 175.678 174.600 0.024 0.000 0.997 113 S CA 0.417 58.640 58.200 0.039 0.000 0.919 113 S CB -0.290 62.916 63.200 0.009 0.000 0.778 113 S HN 1.004 nan 8.310 nan 0.000 0.523 114 A N 2.662 125.478 122.820 -0.007 0.000 2.475 114 A HA 0.268 4.588 4.320 0.001 0.000 0.239 114 A C 0.527 178.147 177.584 0.059 0.000 1.087 114 A CA 0.013 51.977 52.037 -0.122 0.000 0.779 114 A CB 0.135 18.779 19.000 -0.595 0.000 1.036 114 A HN 0.395 nan 8.150 nan 0.000 0.506 115 K N 0.873 121.297 120.400 0.040 0.000 2.156 115 K HA 0.411 4.732 4.320 0.001 0.000 0.254 115 K C -0.702 176.050 176.600 0.254 0.000 0.950 115 K CA -0.346 56.022 56.287 0.135 0.000 0.849 115 K CB 1.024 33.564 32.500 0.067 0.000 1.100 115 K HN 0.546 nan 8.250 nan 0.000 0.434 116 T N 2.438 117.145 114.554 0.256 0.000 2.908 116 T HA 0.061 4.411 4.350 0.001 0.000 0.301 116 T C -0.478 174.371 174.700 0.248 0.000 1.019 116 T CA 0.470 62.745 62.100 0.291 0.000 1.152 116 T CB 0.288 69.270 68.868 0.191 0.000 0.966 116 T HN 0.562 nan 8.240 nan 0.000 0.540 117 T N 6.151 120.884 114.554 0.299 0.000 2.928 117 T HA 0.431 4.782 4.350 0.001 0.000 0.296 117 T C -2.565 172.238 174.700 0.171 0.000 1.000 117 T CA -1.140 61.079 62.100 0.199 0.000 0.989 117 T CB 1.907 70.872 68.868 0.162 0.000 1.005 117 T HN 0.235 nan 8.240 nan 0.000 0.442 118 P HA 0.307 nan 4.420 nan 0.000 0.272 118 P C -2.495 174.794 177.300 -0.020 0.000 1.240 118 P CA -1.295 61.842 63.100 0.062 0.000 0.791 118 P CB 0.099 31.842 31.700 0.072 0.000 0.978 119 P HA 0.223 nan 4.420 nan 0.000 0.283 119 P C -1.031 176.202 177.300 -0.112 0.000 1.271 119 P CA -0.449 62.613 63.100 -0.063 0.000 0.841 119 P CB 1.076 32.647 31.700 -0.215 0.000 1.122 120 S N 0.119 115.726 115.700 -0.155 0.000 2.456 120 S HA 0.353 4.823 4.470 0.001 0.000 0.316 120 S C -0.131 174.109 174.600 -0.600 0.000 1.089 120 S CA -0.578 57.398 58.200 -0.374 0.000 1.101 120 S CB 0.623 63.593 63.200 -0.382 0.000 0.995 120 S HN 0.162 nan 8.310 nan 0.000 0.468 121 V N 5.059 124.656 119.914 -0.529 0.000 2.383 121 V HA 0.398 4.518 4.120 0.001 0.000 0.275 121 V C -1.153 174.688 176.094 -0.421 0.000 1.036 121 V CA -0.472 61.592 62.300 -0.394 0.000 0.889 121 V CB 0.002 31.693 31.823 -0.219 0.000 0.985 121 V HN 0.740 nan 8.190 nan 0.000 0.459 122 Y N 6.241 126.554 120.300 0.022 0.000 2.393 122 Y HA 0.563 5.113 4.550 0.001 0.000 0.341 122 Y C -2.116 173.812 175.900 0.046 0.000 0.988 122 Y CA -3.189 54.931 58.100 0.034 0.000 1.078 122 Y CB 1.912 40.396 38.460 0.039 0.000 1.203 122 Y HN 0.422 nan 8.280 nan 0.000 0.453 123 P HA 0.309 nan 4.420 nan 0.000 0.282 123 P C -1.034 176.357 177.300 0.151 0.000 1.249 123 P CA -0.259 62.940 63.100 0.165 0.000 0.806 123 P CB 1.668 33.460 31.700 0.152 0.000 0.984 124 L N 1.987 123.289 121.223 0.132 0.000 2.366 124 L HA 0.568 4.909 4.340 0.001 0.000 0.266 124 L C 0.307 177.194 176.870 0.029 0.000 1.010 124 L CA -0.693 54.199 54.840 0.087 0.000 0.879 124 L CB 1.354 43.468 42.059 0.092 0.000 1.228 124 L HN 0.374 nan 8.230 nan 0.000 0.439 125 A N 3.576 126.424 122.820 0.047 0.000 2.312 125 A HA 0.858 5.179 4.320 0.001 0.000 0.328 125 A C -2.264 175.346 177.584 0.044 0.000 1.158 125 A CA -1.449 50.604 52.037 0.026 0.000 0.821 125 A CB 0.249 19.370 19.000 0.202 0.000 1.170 125 A HN 0.491 nan 8.150 nan 0.000 0.490 126 P HA 0.081 nan 4.420 nan 0.000 0.264 126 P C 0.867 178.213 177.300 0.077 0.000 1.156 126 P CA 1.108 64.242 63.100 0.056 0.000 0.756 126 P CB 0.269 32.039 31.700 0.118 0.000 0.764 135 M N 3.399 123.008 119.600 0.015 0.000 2.724 135 M HA 0.696 5.176 4.480 0.001 0.000 0.310 135 M C -0.784 175.524 176.300 0.013 0.000 1.217 135 M CA -0.967 54.340 55.300 0.010 0.000 0.894 135 M CB 2.082 34.676 32.600 -0.010 0.000 1.719 135 M HN 0.354 nan 8.290 nan 0.000 0.479 136 V N 0.378 120.295 119.914 0.006 0.000 2.715 136 V HA 0.525 4.646 4.120 0.001 0.000 0.310 136 V C -0.400 175.632 176.094 -0.104 0.000 1.054 136 V CA -0.585 61.709 62.300 -0.009 0.000 0.928 136 V CB 2.218 34.087 31.823 0.076 0.000 1.007 136 V HN 0.868 nan 8.190 nan 0.000 0.437 137 T N 5.576 120.055 114.554 -0.125 0.000 2.779 137 T HA 0.662 5.013 4.350 0.001 0.000 0.280 137 T C -0.757 173.785 174.700 -0.262 0.000 0.987 137 T CA -0.332 61.665 62.100 -0.171 0.000 0.966 137 T CB 1.056 69.874 68.868 -0.084 0.000 0.933 137 T HN 0.168 nan 8.240 nan 0.000 0.442 138 L N 2.398 123.398 121.223 -0.372 0.000 2.319 138 L HA 0.903 5.243 4.340 0.001 0.000 0.267 138 L C 0.691 177.412 176.870 -0.250 0.000 1.011 138 L CA -0.248 54.343 54.840 -0.415 0.000 0.818 138 L CB 1.743 43.427 42.059 -0.624 0.000 1.316 138 L HN 0.839 nan 8.230 nan 0.000 0.432 139 G N -0.768 108.015 108.800 -0.028 0.000 3.015 139 G HA2 0.629 4.590 3.960 0.001 0.000 0.281 139 G HA3 0.629 4.590 3.960 0.001 0.000 0.281 139 G C -1.812 173.329 174.900 0.403 0.000 1.386 139 G CA -0.480 44.736 45.100 0.194 0.000 0.959 139 G HN 0.732 nan 8.290 nan 0.000 0.522 140 c N 0.075 118.885 118.600 0.351 0.000 3.018 140 c HA 0.569 5.139 4.570 0.001 0.000 0.413 140 c C -1.448 172.748 174.090 0.176 0.000 1.015 140 c CA -0.790 55.676 56.329 0.228 0.000 1.233 140 c CB -0.020 42.568 42.510 0.130 0.000 1.630 140 c HN 0.881 nan 8.230 nan 0.000 0.532 141 L N 6.809 128.128 121.223 0.160 0.000 2.275 141 L HA 0.814 5.154 4.340 0.001 0.000 0.288 141 L C -0.571 176.356 176.870 0.095 0.000 1.046 141 L CA 0.102 55.041 54.840 0.166 0.000 0.805 141 L CB 1.644 43.841 42.059 0.230 0.000 1.193 141 L HN 0.578 nan 8.230 nan 0.000 0.426 142 V N 5.806 125.777 119.914 0.095 0.000 2.304 142 V HA 0.503 4.623 4.120 0.001 0.000 0.278 142 V C -0.295 175.912 176.094 0.189 0.000 1.018 142 V CA -0.654 61.671 62.300 0.042 0.000 0.814 142 V CB 0.746 32.554 31.823 -0.026 0.000 1.021 142 V HN 0.850 nan 8.190 nan 0.000 0.440 143 K N 2.117 122.608 120.400 0.152 0.000 2.443 143 K HA 0.865 5.185 4.320 0.001 0.000 0.251 143 K C 0.511 177.215 176.600 0.172 0.000 0.972 143 K CA -0.389 56.021 56.287 0.206 0.000 0.833 143 K CB 2.170 34.779 32.500 0.181 0.000 1.317 143 K HN 0.858 nan 8.250 nan 0.000 0.441 144 G N 0.604 109.471 108.800 0.112 0.000 2.160 144 G HA2 -0.271 3.689 3.960 0.001 0.000 0.244 144 G HA3 -0.271 3.689 3.960 0.001 0.000 0.244 144 G C -0.569 174.386 174.900 0.092 0.000 1.022 144 G CA 0.873 46.012 45.100 0.066 0.000 0.741 144 G HN 0.779 nan 8.290 nan 0.000 0.508 145 Y N -1.916 118.400 120.300 0.027 0.000 2.534 145 Y HA 0.886 5.436 4.550 0.000 0.000 0.329 145 Y C -0.455 175.576 175.900 0.217 0.000 1.154 145 Y CA -3.112 54.969 58.100 -0.031 0.000 1.192 145 Y CB 1.419 39.669 38.460 -0.350 0.000 1.275 145 Y HN 0.490 nan 8.280 nan 0.000 0.491 146 F N 2.896 122.939 119.950 0.155 0.000 2.669 146 F HA 0.553 5.080 4.527 0.000 0.000 0.315 146 F C -3.027 172.996 175.800 0.371 0.000 1.109 146 F CA -1.861 56.285 58.000 0.244 0.000 1.028 146 F CB 2.109 41.185 39.000 0.127 0.000 1.287 146 F HN 0.482 nan 8.300 nan 0.000 0.452 147 P HA 0.302 nan 4.420 nan 0.000 0.332 147 P C -1.068 176.179 177.300 -0.087 0.000 1.298 147 P CA -0.182 62.447 63.100 -0.785 0.000 0.755 147 P CB 1.430 32.610 31.700 -0.867 0.000 1.465 148 E N -0.116 119.914 120.200 -0.282 0.000 2.280 148 E HA 0.357 4.707 4.350 0.001 0.000 0.264 148 E C -1.870 174.668 176.600 -0.104 0.000 1.064 148 E CA -1.456 54.849 56.400 -0.158 0.000 0.900 148 E CB 0.391 29.856 29.700 -0.392 0.000 1.123 148 E HN 0.420 nan 8.360 nan 0.000 0.418 149 P HA 0.366 nan 4.420 nan 0.000 0.304 149 P C -0.953 176.345 177.300 -0.002 0.000 1.310 149 P CA -0.552 62.526 63.100 -0.037 0.000 0.796 149 P CB 1.489 33.154 31.700 -0.059 0.000 1.297 150 V N -0.730 119.149 119.914 -0.058 0.000 2.925 150 V HA 0.570 4.690 4.120 0.001 0.000 0.311 150 V C -0.710 175.317 176.094 -0.112 0.000 1.104 150 V CA -0.402 61.810 62.300 -0.147 0.000 0.954 150 V CB 2.215 33.758 31.823 -0.468 0.000 1.022 150 V HN 0.923 nan 8.190 nan 0.000 0.427 151 T N 2.961 117.446 114.554 -0.114 0.000 2.829 151 T HA 0.816 5.167 4.350 0.001 0.000 0.280 151 T C -1.191 173.437 174.700 -0.120 0.000 0.999 151 T CA -0.571 61.474 62.100 -0.092 0.000 0.983 151 T CB 1.551 70.372 68.868 -0.077 0.000 0.968 151 T HN 0.607 nan 8.240 nan 0.000 0.446 152 V N 4.101 123.950 119.914 -0.108 0.000 2.483 152 V HA 0.724 4.845 4.120 0.001 0.000 0.297 152 V C 0.324 176.316 176.094 -0.169 0.000 1.027 152 V CA -0.716 61.480 62.300 -0.172 0.000 0.855 152 V CB 1.626 33.363 31.823 -0.143 0.000 0.995 152 V HN 1.277 nan 8.190 nan 0.000 0.424 153 T N 0.010 114.404 114.554 -0.266 0.000 2.916 153 T HA 0.745 5.095 4.350 0.001 0.000 0.292 153 T C -1.375 173.090 174.700 -0.391 0.000 1.064 153 T CA -0.736 61.258 62.100 -0.176 0.000 1.011 153 T CB 1.938 70.758 68.868 -0.080 0.000 1.152 153 T HN 0.430 nan 8.240 nan 0.000 0.510 154 W N 0.839 122.121 121.300 -0.029 0.000 2.532 154 W HA 0.549 5.211 4.660 0.002 0.000 0.321 154 W C 0.124 176.635 176.519 -0.014 0.000 1.037 154 W CA -0.328 57.003 57.345 -0.024 0.000 1.220 154 W CB 0.807 30.246 29.460 -0.034 0.000 1.361 154 W HN 0.815 nan 8.180 nan 0.000 0.468 155 N N 1.804 120.600 118.700 0.160 0.000 2.727 155 N HA -0.260 4.481 4.740 0.001 0.000 0.249 155 N C 0.384 175.929 175.510 0.059 0.000 1.048 155 N CA 1.656 54.771 53.050 0.109 0.000 0.714 155 N CB -1.520 37.050 38.487 0.138 0.000 0.959 155 N HN 0.512 nan 8.380 nan 0.000 0.544 156 S N -3.727 111.983 115.700 0.016 0.000 3.261 156 S HA -0.183 4.288 4.470 0.001 0.000 0.287 156 S C 1.372 175.980 174.600 0.014 0.000 1.281 156 S CA 1.858 60.057 58.200 -0.001 0.000 1.053 156 S CB -1.447 61.754 63.200 0.002 0.000 1.251 156 S HN 1.648 nan 8.310 nan 0.000 0.659 157 G N -0.366 108.460 108.800 0.043 0.000 2.253 157 G HA2 -0.272 3.688 3.960 0.001 0.000 0.209 157 G HA3 -0.272 3.688 3.960 0.001 0.000 0.209 157 G C 0.903 175.834 174.900 0.052 0.000 0.997 157 G CA 0.827 45.955 45.100 0.047 0.000 0.640 157 G HN 1.579 nan 8.290 nan 0.000 0.496 158 S N -0.520 115.212 115.700 0.053 0.000 2.442 158 S HA 0.206 4.676 4.470 0.001 0.000 0.236 158 S C 1.243 175.873 174.600 0.049 0.000 1.007 158 S CA 1.164 59.390 58.200 0.045 0.000 0.965 158 S CB 0.112 63.338 63.200 0.043 0.000 0.773 158 S HN 0.655 nan 8.310 nan 0.000 0.504 159 L N 3.207 124.479 121.223 0.081 0.000 2.701 159 L HA 0.449 4.790 4.340 0.001 0.000 0.237 159 L C 1.219 178.128 176.870 0.065 0.000 1.204 159 L CA 0.148 55.028 54.840 0.066 0.000 1.109 159 L CB -0.216 41.904 42.059 0.101 0.000 1.409 159 L HN 0.548 nan 8.230 nan 0.000 0.428 160 S N -0.443 115.276 115.700 0.031 0.000 2.404 160 S HA 0.006 4.477 4.470 0.001 0.000 0.223 160 S C 1.138 175.714 174.600 -0.040 0.000 1.040 160 S CA 0.330 58.542 58.200 0.020 0.000 0.957 160 S CB 0.102 63.310 63.200 0.013 0.000 0.826 160 S HN 0.519 nan 8.310 nan 0.000 0.491 161 S N 0.479 116.145 115.700 -0.057 0.000 2.585 161 S HA 0.467 4.937 4.470 0.001 0.000 0.273 161 S C 1.209 175.718 174.600 -0.152 0.000 1.339 161 S CA 0.391 58.535 58.200 -0.095 0.000 1.028 161 S CB 0.003 63.162 63.200 -0.069 0.000 0.906 161 S HN 1.698 nan 8.310 nan 0.000 0.528 162 G N 1.660 110.333 108.800 -0.211 0.000 2.143 162 G HA2 -0.191 3.770 3.960 0.001 0.000 0.248 162 G HA3 -0.191 3.770 3.960 0.001 0.000 0.248 162 G C -0.083 174.583 174.900 -0.389 0.000 0.991 162 G CA 0.183 45.116 45.100 -0.278 0.000 0.689 162 G HN 1.055 nan 8.290 nan 0.000 0.522 163 V N 1.865 121.546 119.914 -0.389 0.000 2.398 163 V HA 0.567 4.687 4.120 0.001 0.000 0.286 163 V C -0.178 175.670 176.094 -0.410 0.000 1.026 163 V CA -0.916 61.174 62.300 -0.350 0.000 0.868 163 V CB 1.638 33.385 31.823 -0.127 0.000 0.982 163 V HN 0.340 nan 8.190 nan 0.000 0.443 164 H N 2.415 121.368 119.070 -0.195 0.000 2.792 164 H HA 0.373 4.930 4.556 0.001 0.000 0.298 164 H C -0.333 174.686 175.328 -0.515 0.000 1.042 164 H CA -0.369 55.445 56.048 -0.391 0.000 1.300 164 H CB 1.690 31.181 29.762 -0.451 0.000 1.431 164 H HN 0.514 nan 8.280 nan 0.000 0.496 165 T N 5.256 119.651 114.554 -0.266 0.000 2.753 165 T HA 0.277 4.628 4.350 0.001 0.000 0.297 165 T C 0.330 174.887 174.700 -0.239 0.000 0.981 165 T CA -0.427 61.598 62.100 -0.124 0.000 0.956 165 T CB -0.120 68.760 68.868 0.020 0.000 0.936 165 T HN 0.164 nan 8.240 nan 0.000 0.463 166 F N 3.784 123.806 119.950 0.121 0.000 2.389 166 F HA 0.397 4.924 4.527 0.001 0.000 0.337 166 F C -1.679 174.178 175.800 0.095 0.000 1.112 166 F CA -2.602 55.455 58.000 0.094 0.000 1.192 166 F CB -0.075 38.974 39.000 0.082 0.000 1.185 166 F HN 0.331 nan 8.300 nan 0.000 0.552 167 P HA 0.122 nan 4.420 nan 0.000 0.266 167 P C -0.865 176.563 177.300 0.214 0.000 1.195 167 P CA -0.169 63.043 63.100 0.187 0.000 0.768 167 P CB 0.460 32.255 31.700 0.158 0.000 0.838 168 A N 2.878 125.821 122.820 0.206 0.000 2.407 168 A HA 0.401 4.722 4.320 0.001 0.000 0.248 168 A C -0.239 177.516 177.584 0.284 0.000 1.082 168 A CA -0.153 52.045 52.037 0.267 0.000 0.785 168 A CB 0.209 19.386 19.000 0.296 0.000 1.020 168 A HN 0.387 nan 8.150 nan 0.000 0.489 169 V N 2.887 122.947 119.914 0.243 0.000 2.555 169 V HA 0.350 4.471 4.120 0.001 0.000 0.302 169 V C -0.371 175.746 176.094 0.039 0.000 1.038 169 V CA -0.616 61.774 62.300 0.150 0.000 0.887 169 V CB 1.476 33.347 31.823 0.080 0.000 0.991 169 V HN 0.840 nan 8.190 nan 0.000 0.434 170 L N 4.376 125.542 121.223 -0.096 0.000 2.350 170 L HA 0.724 5.065 4.340 0.001 0.000 0.275 170 L C -0.371 176.369 176.870 -0.217 0.000 1.099 170 L CA 0.357 54.960 54.840 -0.395 0.000 0.808 170 L CB 1.324 43.088 42.059 -0.493 0.000 1.149 170 L HN 0.889 nan 8.230 nan 0.000 0.442 171 Q N 2.646 122.305 119.800 -0.234 0.000 2.429 171 Q HA 0.378 4.718 4.340 0.001 0.000 0.247 171 Q C -0.601 175.309 176.000 -0.149 0.000 0.915 171 Q CA 0.196 55.912 55.803 -0.145 0.000 0.971 171 Q CB 1.136 29.820 28.738 -0.092 0.000 1.468 171 Q HN 0.672 nan 8.270 nan 0.000 0.439 172 S N 3.742 119.363 115.700 -0.131 0.000 3.749 172 S HA -0.177 4.293 4.470 0.001 0.000 0.348 172 S C -0.414 174.081 174.600 -0.176 0.000 1.045 172 S CA 1.190 59.315 58.200 -0.126 0.000 1.051 172 S CB -1.646 61.498 63.200 -0.093 0.000 0.898 172 S HN 1.021 nan 8.310 nan 0.000 0.472 173 D N -0.904 119.359 120.400 -0.229 0.000 2.837 173 D HA -0.186 4.454 4.640 0.001 0.000 0.230 173 D C -0.332 175.747 176.300 -0.368 0.000 1.152 173 D CA 1.530 55.326 54.000 -0.340 0.000 0.736 173 D CB -0.861 39.728 40.800 -0.351 0.000 1.084 173 D HN 0.677 nan 8.370 nan 0.000 0.429 174 L N -0.202 120.848 121.223 -0.288 0.000 2.482 174 L HA 0.455 4.796 4.340 0.001 0.000 0.263 174 L C -0.479 176.192 176.870 -0.332 0.000 0.957 174 L CA -1.132 53.588 54.840 -0.201 0.000 0.836 174 L CB 1.404 43.391 42.059 -0.121 0.000 1.324 174 L HN -0.126 nan 8.230 nan 0.000 0.406 175 Y N 0.668 120.762 120.300 -0.344 0.000 2.301 175 Y HA 0.501 5.051 4.550 0.000 0.000 0.325 175 Y C 0.525 176.149 175.900 -0.459 0.000 1.203 175 Y CA -0.008 57.797 58.100 -0.491 0.000 1.255 175 Y CB 1.864 39.846 38.460 -0.797 0.000 1.232 175 Y HN 0.371 nan 8.280 nan 0.000 0.501 176 T N 4.501 119.069 114.554 0.024 0.000 2.886 176 T HA 0.606 4.957 4.350 0.001 0.000 0.292 176 T C -1.445 173.404 174.700 0.248 0.000 1.012 176 T CA -0.704 61.487 62.100 0.153 0.000 0.982 176 T CB 1.139 70.064 68.868 0.095 0.000 1.018 176 T HN 0.575 nan 8.240 nan 0.000 0.451 177 L N 2.109 123.516 121.223 0.307 0.000 2.409 177 L HA 0.914 5.254 4.340 0.001 0.000 0.255 177 L C -1.212 175.795 176.870 0.229 0.000 1.027 177 L CA -0.549 54.457 54.840 0.277 0.000 0.834 177 L CB 2.171 44.419 42.059 0.315 0.000 1.426 177 L HN 0.806 nan 8.230 nan 0.000 0.411 178 S N 0.955 116.814 115.700 0.263 0.000 2.564 178 S HA 0.777 5.248 4.470 0.001 0.000 0.274 178 S C -1.016 173.836 174.600 0.420 0.000 1.124 178 S CA -0.688 57.681 58.200 0.281 0.000 0.869 178 S CB 1.743 65.067 63.200 0.208 0.000 1.105 178 S HN 0.713 nan 8.310 nan 0.000 0.472 179 S N 0.660 116.603 115.700 0.404 0.000 2.549 179 S HA 0.870 5.340 4.470 0.001 0.000 0.280 179 S C -0.971 173.929 174.600 0.499 0.000 1.109 179 S CA -0.374 58.101 58.200 0.458 0.000 0.905 179 S CB 1.410 64.868 63.200 0.430 0.000 1.081 179 S HN 1.434 nan 8.310 nan 0.000 0.477 180 S N 1.736 117.633 115.700 0.329 0.000 2.570 180 S HA 0.875 5.345 4.470 0.001 0.000 0.286 180 S C -1.178 173.213 174.600 -0.349 0.000 1.099 180 S CA -0.761 57.470 58.200 0.052 0.000 0.913 180 S CB 1.526 64.840 63.200 0.189 0.000 1.085 180 S HN 1.127 nan 8.310 nan 0.000 0.480 181 V N 1.216 120.728 119.914 -0.669 0.000 2.851 181 V HA 0.730 4.850 4.120 0.001 0.000 0.307 181 V C -1.220 174.575 176.094 -0.497 0.000 1.129 181 V CA -0.102 61.730 62.300 -0.780 0.000 0.932 181 V CB 2.243 33.200 31.823 -1.443 0.000 1.024 181 V HN 1.159 nan 8.190 nan 0.000 0.426 182 T N 5.918 120.270 114.554 -0.337 0.000 2.823 182 T HA 0.766 5.116 4.350 0.001 0.000 0.279 182 T C -0.520 174.073 174.700 -0.177 0.000 0.998 182 T CA -0.279 61.691 62.100 -0.216 0.000 0.994 182 T CB 1.420 70.210 68.868 -0.130 0.000 0.960 182 T HN 1.240 nan 8.240 nan 0.000 0.448 183 V N 0.863 120.700 119.914 -0.128 0.000 3.159 183 V HA 0.776 4.897 4.120 0.001 0.000 0.308 183 V C -3.214 172.875 176.094 -0.009 0.000 1.190 183 V CA -3.385 58.877 62.300 -0.063 0.000 1.037 183 V CB 1.738 33.534 31.823 -0.044 0.000 1.060 183 V HN 0.479 nan 8.190 nan 0.000 0.437 184 P HA 0.245 nan 4.420 nan 0.000 0.268 184 P C 0.869 178.209 177.300 0.067 0.000 1.204 184 P CA 0.395 63.513 63.100 0.031 0.000 0.768 184 P CB 0.916 32.631 31.700 0.026 0.000 0.842 185 S N 1.739 117.479 115.700 0.067 0.000 2.407 185 S HA -0.192 4.278 4.470 0.001 0.000 0.235 185 S C 1.723 176.380 174.600 0.094 0.000 1.036 185 S CA 2.021 60.280 58.200 0.099 0.000 1.013 185 S CB -0.807 62.436 63.200 0.071 0.000 0.820 185 S HN 0.690 nan 8.310 nan 0.000 0.476 186 S N 1.027 116.764 115.700 0.061 0.000 2.607 186 S HA -0.015 4.456 4.470 0.001 0.000 0.224 186 S C 1.623 176.252 174.600 0.048 0.000 0.969 186 S CA 0.911 59.136 58.200 0.041 0.000 0.927 186 S CB -0.542 62.673 63.200 0.025 0.000 0.772 186 S HN 0.697 nan 8.310 nan 0.000 0.533 187 T N -3.367 111.238 114.554 0.085 0.000 3.033 187 T HA 0.178 4.529 4.350 0.001 0.000 0.248 187 T C 0.057 174.852 174.700 0.158 0.000 1.040 187 T CA -0.269 61.890 62.100 0.099 0.000 1.133 187 T CB -0.389 68.537 68.868 0.097 0.000 0.895 187 T HN 0.554 nan 8.240 nan 0.000 0.465 188 W N 3.557 124.858 121.300 0.001 0.000 2.666 188 W HA 0.556 5.216 4.660 0.000 0.000 0.334 188 W C -2.421 174.104 176.519 0.009 0.000 1.051 188 W CA -2.504 54.846 57.345 0.009 0.000 1.224 188 W CB 2.044 31.507 29.460 0.005 0.000 1.405 188 W HN -0.143 nan 8.180 nan 0.000 0.513 189 P HA 0.058 nan 4.420 nan 0.000 0.253 189 P C 0.571 177.611 177.300 -0.434 0.000 1.459 189 P CA 0.367 62.730 63.100 -1.228 0.000 0.908 189 P CB 0.576 31.396 31.700 -1.467 0.000 1.470 190 S N 0.411 115.980 115.700 -0.218 0.000 2.343 190 S HA -0.144 4.326 4.470 0.001 0.000 0.219 190 S C 1.011 175.584 174.600 -0.045 0.000 1.033 190 S CA 0.993 59.132 58.200 -0.102 0.000 1.014 190 S CB -0.380 62.791 63.200 -0.048 0.000 0.915 190 S HN 0.415 nan 8.310 nan 0.000 0.435 191 E N 1.336 121.545 120.200 0.016 0.000 2.249 191 E HA 0.212 4.563 4.350 0.001 0.000 0.280 191 E C -1.017 175.660 176.600 0.128 0.000 1.016 191 E CA -0.261 56.178 56.400 0.065 0.000 0.830 191 E CB 0.830 30.580 29.700 0.083 0.000 1.081 191 E HN 0.008 nan 8.360 nan 0.000 0.395 192 T N 3.029 117.656 114.554 0.121 0.000 2.888 192 T HA 0.167 4.518 4.350 0.001 0.000 0.301 192 T C -0.604 174.237 174.700 0.234 0.000 1.001 192 T CA -0.189 62.016 62.100 0.175 0.000 1.147 192 T CB 0.458 69.396 68.868 0.117 0.000 0.931 192 T HN 0.223 nan 8.240 nan 0.000 0.541 193 V N 4.932 125.048 119.914 0.336 0.000 2.378 193 V HA 0.469 4.590 4.120 0.001 0.000 0.288 193 V C 0.185 176.459 176.094 0.299 0.000 1.016 193 V CA -0.670 61.813 62.300 0.305 0.000 0.840 193 V CB 1.926 33.894 31.823 0.242 0.000 0.994 193 V HN 0.944 nan 8.190 nan 0.000 0.431 194 T N 3.614 118.321 114.554 0.255 0.000 2.861 194 T HA 0.392 4.743 4.350 0.001 0.000 0.287 194 T C -0.268 174.397 174.700 -0.058 0.000 1.003 194 T CA -0.445 61.730 62.100 0.124 0.000 0.977 194 T CB 1.339 70.243 68.868 0.059 0.000 0.996 194 T HN 0.925 nan 8.240 nan 0.000 0.448 195 c N 2.859 121.249 118.600 -0.349 0.000 2.330 195 c HA 0.715 5.286 4.570 0.001 0.000 0.344 195 c C -0.009 173.785 174.090 -0.494 0.000 1.273 195 c CA -1.226 54.561 56.329 -0.903 0.000 1.879 195 c CB -1.225 40.427 42.510 -1.429 0.000 2.376 195 c HN 0.870 nan 8.230 nan 0.000 0.534 196 N N 1.884 120.310 118.700 -0.457 0.000 2.419 196 N HA 0.629 5.370 4.740 0.001 0.000 0.277 196 N C -0.983 174.365 175.510 -0.271 0.000 1.006 196 N CA -0.436 52.451 53.050 -0.272 0.000 0.923 196 N CB 1.755 40.130 38.487 -0.187 0.000 1.140 196 N HN 0.661 nan 8.380 nan 0.000 0.488 197 V N 1.048 120.836 119.914 -0.210 0.000 2.588 197 V HA 0.821 4.941 4.120 0.001 0.000 0.304 197 V C -0.485 175.524 176.094 -0.140 0.000 1.042 197 V CA -0.805 61.380 62.300 -0.192 0.000 0.877 197 V CB 1.489 33.188 31.823 -0.206 0.000 0.996 197 V HN 0.790 nan 8.190 nan 0.000 0.425 198 A N 2.845 125.590 122.820 -0.126 0.000 2.355 198 A HA 0.807 5.128 4.320 0.001 0.000 0.317 198 A C -1.049 176.497 177.584 -0.064 0.000 1.094 198 A CA -0.477 51.507 52.037 -0.088 0.000 0.764 198 A CB 1.052 20.001 19.000 -0.086 0.000 1.230 198 A HN 1.076 nan 8.150 nan 0.000 0.448 199 H N 3.999 122.976 119.070 -0.155 0.000 2.607 199 H HA 0.381 4.937 4.556 0.000 0.000 0.248 199 H C -2.187 173.082 175.328 -0.098 0.000 1.355 199 H CA -1.682 54.269 56.048 -0.163 0.000 1.524 199 H CB 1.308 30.957 29.762 -0.189 0.000 1.563 199 H HN 0.346 nan 8.280 nan 0.000 0.509 200 P HA -0.258 nan 4.420 nan 0.000 0.216 200 P C 1.381 178.473 177.300 -0.347 0.000 1.154 200 P CA 1.905 64.841 63.100 -0.272 0.000 0.865 200 P CB 0.159 31.746 31.700 -0.189 0.000 0.789 201 A N 0.603 123.084 122.820 -0.566 0.000 1.986 201 A HA -0.172 4.148 4.320 0.001 0.000 0.220 201 A C 2.154 179.597 177.584 -0.236 0.000 1.171 201 A CA 2.479 54.285 52.037 -0.385 0.000 0.640 201 A CB -1.270 17.512 19.000 -0.363 0.000 0.811 201 A HN 0.454 nan 8.150 nan 0.000 0.451 202 S N -2.510 113.029 115.700 -0.268 0.000 2.650 202 S HA 0.339 4.810 4.470 0.001 0.000 0.240 202 S C 0.401 174.991 174.600 -0.016 0.000 1.007 202 S CA 0.673 58.872 58.200 -0.003 0.000 0.984 202 S CB -0.295 63.037 63.200 0.220 0.000 0.910 202 S HN 0.714 nan 8.310 nan 0.000 0.509 203 S N 1.323 116.971 115.700 -0.086 0.000 3.550 203 S HA -0.130 4.340 4.470 0.001 0.000 0.372 203 S C 0.085 174.670 174.600 -0.025 0.000 0.966 203 S CA 0.979 59.144 58.200 -0.059 0.000 1.229 203 S CB -2.115 61.060 63.200 -0.040 0.000 0.917 203 S HN 0.783 nan 8.310 nan 0.000 0.496 204 T N 2.096 116.646 114.554 -0.007 0.000 2.829 204 T HA 0.547 4.898 4.350 0.001 0.000 0.282 204 T C 0.097 174.784 174.700 -0.022 0.000 0.990 204 T CA -0.547 61.559 62.100 0.010 0.000 1.028 204 T CB 1.329 70.234 68.868 0.063 0.000 0.951 204 T HN 0.243 nan 8.240 nan 0.000 0.460 205 K N 2.448 122.827 120.400 -0.035 0.000 2.740 205 K HA 0.507 4.828 4.320 0.001 0.000 0.246 205 K C -1.308 175.257 176.600 -0.058 0.000 1.021 205 K CA -0.438 55.817 56.287 -0.053 0.000 1.021 205 K CB 1.647 34.119 32.500 -0.048 0.000 1.233 205 K HN 0.292 nan 8.250 nan 0.000 0.497 206 V N 1.613 121.480 119.914 -0.078 0.000 2.732 206 V HA 0.428 4.548 4.120 0.001 0.000 0.310 206 V C -0.536 175.499 176.094 -0.097 0.000 1.053 206 V CA -0.673 61.578 62.300 -0.081 0.000 0.957 206 V CB 1.953 33.718 31.823 -0.096 0.000 1.018 206 V HN 0.610 nan 8.190 nan 0.000 0.452 207 D N 2.855 123.208 120.400 -0.078 0.000 2.696 207 D HA 0.422 5.063 4.640 0.001 0.000 0.251 207 D C -0.802 175.465 176.300 -0.056 0.000 1.188 207 D CA -0.574 53.379 54.000 -0.080 0.000 0.876 207 D CB 2.082 42.851 40.800 -0.052 0.000 1.334 207 D HN 0.221 nan 8.370 nan 0.000 0.540 208 K N 1.755 122.115 120.400 -0.067 0.000 2.483 208 K HA 0.226 4.547 4.320 0.001 0.000 0.256 208 K C -0.155 176.462 176.600 0.027 0.000 0.961 208 K CA -0.626 55.652 56.287 -0.015 0.000 0.873 208 K CB 2.557 35.048 32.500 -0.015 0.000 1.107 208 K HN 0.316 nan 8.250 nan 0.000 0.432 209 K N 4.143 124.583 120.400 0.067 0.000 2.368 209 K HA 0.147 4.468 4.320 0.001 0.000 0.282 209 K C -0.020 176.683 176.600 0.172 0.000 1.035 209 K CA -0.418 55.942 56.287 0.122 0.000 0.973 209 K CB 0.513 33.080 32.500 0.112 0.000 0.957 209 K HN 0.373 nan 8.250 nan 0.000 0.474 210 I N 6.785 127.505 120.570 0.249 0.000 2.347 210 I HA 0.028 4.199 4.170 0.001 0.000 0.294 210 I C 0.248 176.633 176.117 0.447 0.000 1.090 210 I CA -0.382 61.093 61.300 0.292 0.000 1.314 210 I CB 0.060 38.181 38.000 0.201 0.000 1.423 210 I HN 0.376 nan 8.210 nan 0.000 0.503 211 V N 6.326 126.435 119.914 0.325 0.000 2.481 211 V HA 0.610 4.730 4.120 0.001 0.000 0.286 211 V C -2.103 174.189 176.094 0.331 0.000 1.042 211 V CA -1.630 60.838 62.300 0.280 0.000 0.928 211 V CB 0.747 32.663 31.823 0.155 0.000 0.986 211 V HN 0.478 nan 8.190 nan 0.000 0.462 212 P HA 0.000 nan 4.420 nan 0.000 0.216 212 P CA 0.000 63.225 63.100 0.208 0.000 0.800 212 P CB 0.000 31.644 31.700 -0.094 0.000 0.726