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 1voy_1_F DATA FIRST_RESID 2 DATA SEQUENCE AQINVIGQNG GRTIELPLPE VNSGVLHEVV TWQLASRRRG TASTRTRAQV DATA SEQUENCE SKTGRKMYGQ KGTGNARHGD RSVPTFVGGG VAFGPKPRSY DYTLPRQVRQ DATA SEQUENCE LGLAMAIASR QEGGKLVAVD GFDIADAKTK NFISWAKQNG LDGTEKVLLV DATA SEQUENCE TDDENTRRAA RNVSWVSVLP VAGVNVYDIL RHDRLVIDAA ALEIVEE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.586 177.584 0.003 0.000 1.274 2 A CA 0.000 52.038 52.037 0.002 0.000 0.836 2 A CB 0.000 19.001 19.000 0.002 0.000 0.831 3 Q N -0.834 118.968 119.800 0.004 0.000 3.135 3 Q HA -0.170 4.170 4.340 -0.000 0.000 0.048 3 Q C -0.514 175.490 176.000 0.008 0.000 1.656 3 Q CA 1.466 57.273 55.803 0.006 0.000 0.292 3 Q CB -1.422 27.320 28.738 0.007 0.000 0.586 3 Q HN 1.578 nan 8.270 nan 0.000 0.322 4 I N -0.600 119.976 120.570 0.009 0.000 2.488 4 I HA 0.778 4.948 4.170 -0.000 0.000 0.299 4 I C 0.331 176.460 176.117 0.020 0.000 0.984 4 I CA -0.673 60.634 61.300 0.012 0.000 1.250 4 I CB 1.887 39.892 38.000 0.009 0.000 1.389 4 I HN 0.642 nan 8.210 nan 0.000 0.488 5 N N 2.809 121.526 118.700 0.027 0.000 3.227 5 N HA 0.730 5.470 4.740 -0.000 0.000 0.241 5 N C -2.044 173.502 175.510 0.060 0.000 1.480 5 N CA -0.550 52.526 53.050 0.042 0.000 0.886 5 N CB 2.289 40.796 38.487 0.033 0.000 1.406 5 N HN 0.701 nan 8.380 nan 0.000 0.514 6 V N 1.221 121.188 119.914 0.087 0.000 3.204 6 V HA 0.633 4.753 4.120 -0.000 0.000 0.298 6 V C -1.279 174.861 176.094 0.076 0.000 1.328 6 V CA -0.683 61.687 62.300 0.117 0.000 1.035 6 V CB 1.534 33.514 31.823 0.262 0.000 1.095 6 V HN 0.801 nan 8.190 nan 0.000 0.442 7 I N 4.253 124.814 120.570 -0.015 0.000 7.863 7 I HA -0.028 4.142 4.170 -0.000 0.000 0.126 7 I C 0.810 176.896 176.117 -0.053 0.000 1.842 7 I CA 1.703 62.938 61.300 -0.109 0.000 2.048 7 I CB -1.793 36.114 38.000 -0.156 0.000 3.719 7 I HN 1.676 nan 8.210 nan 0.000 0.172 8 G N 4.669 113.406 108.800 -0.104 0.000 2.539 8 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.230 8 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.230 8 G C -0.025 174.830 174.900 -0.075 0.000 1.758 8 G CA 0.228 45.282 45.100 -0.077 0.000 1.433 8 G HN 0.633 nan 8.290 nan 0.000 0.494 9 Q N 0.139 119.919 119.800 -0.033 0.000 3.317 9 Q HA 0.602 4.942 4.340 -0.000 0.000 0.322 9 Q C -0.431 175.563 176.000 -0.010 0.000 0.945 9 Q CA -0.493 55.294 55.803 -0.026 0.000 0.793 9 Q CB 0.648 29.377 28.738 -0.015 0.000 2.225 9 Q HN 0.756 nan 8.270 nan 0.000 0.392 10 N N -0.952 117.745 118.700 -0.004 0.000 2.976 10 N HA 0.461 5.201 4.740 -0.000 0.000 0.249 10 N C -1.313 174.199 175.510 0.003 0.000 1.258 10 N CA 0.074 53.126 53.050 0.003 0.000 0.864 10 N CB 0.970 39.458 38.487 0.002 0.000 1.551 10 N HN 0.660 nan 8.380 nan 0.000 0.607 11 G N 0.766 109.570 108.800 0.007 0.000 2.494 11 G HA2 0.771 4.731 3.960 -0.000 0.000 0.308 11 G HA3 0.771 4.731 3.960 -0.000 0.000 0.308 11 G C -1.003 173.902 174.900 0.009 0.000 1.263 11 G CA -0.126 44.978 45.100 0.006 0.000 0.840 11 G HN 0.702 nan 8.290 nan 0.000 0.479 12 G N -1.380 107.425 108.800 0.008 0.000 2.249 12 G HA2 0.530 4.490 3.960 -0.000 0.000 0.252 12 G HA3 0.530 4.490 3.960 -0.000 0.000 0.252 12 G C -0.491 174.413 174.900 0.007 0.000 1.697 12 G CA 0.456 45.561 45.100 0.009 0.000 0.916 12 G HN 1.094 nan 8.290 nan 0.000 0.725 13 R N 0.158 120.663 120.500 0.008 0.000 2.366 13 R HA 0.119 4.459 4.340 -0.000 0.000 0.223 13 R C 1.068 177.373 176.300 0.007 0.000 0.861 13 R CA 0.831 56.935 56.100 0.007 0.000 1.226 13 R CB 0.029 30.332 30.300 0.006 0.000 1.693 13 R HN 0.907 nan 8.270 nan 0.000 0.451 14 T N -0.789 113.770 114.554 0.009 0.000 2.860 14 T HA 0.336 4.686 4.350 -0.000 0.000 0.299 14 T C 0.729 175.434 174.700 0.009 0.000 1.045 14 T CA -0.175 61.931 62.100 0.010 0.000 1.071 14 T CB 1.639 70.514 68.868 0.012 0.000 0.985 14 T HN 0.201 nan 8.240 nan 0.000 0.537 15 I N -0.727 119.848 120.570 0.009 0.000 3.121 15 I HA 0.353 4.523 4.170 -0.000 0.000 0.274 15 I C 0.023 176.145 176.117 0.008 0.000 1.011 15 I CA 0.838 62.142 61.300 0.008 0.000 1.782 15 I CB -0.388 37.615 38.000 0.006 0.000 1.850 15 I HN 1.032 nan 8.210 nan 0.000 0.382 16 E N 0.713 120.917 120.200 0.007 0.000 6.260 16 E HA -0.244 4.106 4.350 -0.000 0.000 0.174 16 E C -0.368 176.236 176.600 0.006 0.000 1.475 16 E CA 1.642 58.045 56.400 0.007 0.000 2.515 16 E CB -0.930 28.775 29.700 0.008 0.000 1.897 16 E HN 0.587 nan 8.360 nan 0.000 0.457 17 L N -2.203 119.023 121.223 0.005 0.000 3.339 17 L HA -0.187 4.153 4.340 -0.000 0.000 0.610 17 L C -1.870 175.002 176.870 0.003 0.000 1.015 17 L CA 0.279 55.121 54.840 0.004 0.000 1.223 17 L CB -1.437 40.625 42.059 0.006 0.000 1.327 17 L HN 0.440 nan 8.230 nan 0.000 0.716 18 P HA 0.378 nan 4.420 nan 0.000 0.270 18 P C -0.191 177.109 177.300 0.000 0.000 1.223 18 P CA -0.205 62.895 63.100 0.001 0.000 0.785 18 P CB 0.775 32.475 31.700 -0.000 0.000 0.923 19 L N 1.764 122.987 121.223 -0.001 0.000 2.408 19 L HA 0.262 4.602 4.340 -0.000 0.000 0.260 19 L C -2.360 174.508 176.870 -0.002 0.000 1.305 19 L CA -1.119 53.721 54.840 -0.001 0.000 0.850 19 L CB 0.857 42.916 42.059 -0.000 0.000 1.004 19 L HN 0.361 nan 8.230 nan 0.000 0.506 20 P HA 0.141 nan 4.420 nan 0.000 0.330 20 P C 0.759 178.057 177.300 -0.004 0.000 1.377 20 P CA -0.137 62.962 63.100 -0.003 0.000 0.793 20 P CB 0.546 32.244 31.700 -0.003 0.000 1.813 21 E N -0.994 119.204 120.200 -0.004 0.000 2.013 21 E HA -0.106 4.244 4.350 -0.000 0.000 0.202 21 E C 1.213 177.810 176.600 -0.006 0.000 1.018 21 E CA 1.750 58.147 56.400 -0.005 0.000 0.834 21 E CB -0.427 29.270 29.700 -0.005 0.000 0.770 21 E HN 0.173 nan 8.360 nan 0.000 0.459 22 V N -0.956 118.954 119.914 -0.006 0.000 6.511 22 V HA -0.004 4.116 4.120 -0.000 0.000 0.063 22 V C -1.260 174.830 176.094 -0.008 0.000 0.839 22 V CA 0.147 62.443 62.300 -0.007 0.000 0.935 22 V CB 0.256 32.073 31.823 -0.009 0.000 1.655 22 V HN 0.443 nan 8.190 nan 0.000 0.643 23 N N 1.416 120.111 118.700 -0.008 0.000 2.629 23 N HA -0.134 4.606 4.740 -0.000 0.000 0.278 23 N C -0.688 174.817 175.510 -0.008 0.000 1.102 23 N CA 1.152 54.197 53.050 -0.008 0.000 0.759 23 N CB -0.914 37.569 38.487 -0.007 0.000 0.911 23 N HN 0.655 nan 8.380 nan 0.000 0.553 24 S N -0.035 115.659 115.700 -0.010 0.000 2.548 24 S HA 0.846 5.316 4.470 -0.000 0.000 0.286 24 S C 0.499 175.092 174.600 -0.013 0.000 1.098 24 S CA -0.060 58.134 58.200 -0.010 0.000 0.930 24 S CB 2.170 65.364 63.200 -0.009 0.000 1.070 24 S HN 0.872 nan 8.310 nan 0.000 0.480 25 G N 0.468 109.263 108.800 -0.010 0.000 2.565 25 G HA2 0.026 3.986 3.960 -0.000 0.000 0.229 25 G HA3 0.026 3.986 3.960 -0.000 0.000 0.229 25 G C -0.651 174.248 174.900 -0.000 0.000 1.242 25 G CA -0.500 44.593 45.100 -0.011 0.000 1.055 25 G HN 0.785 nan 8.290 nan 0.000 0.604 26 V N 1.553 121.471 119.914 0.007 0.000 2.872 26 V HA 0.359 4.479 4.120 -0.000 0.000 0.367 26 V C 0.075 176.180 176.094 0.017 0.000 1.343 26 V CA -0.384 61.924 62.300 0.013 0.000 1.219 26 V CB 0.812 32.636 31.823 0.001 0.000 1.308 26 V HN 0.476 nan 8.190 nan 0.000 0.610 27 L N 0.853 122.097 121.223 0.035 0.000 2.502 27 L HA 0.429 4.769 4.340 -0.000 0.000 0.249 27 L C 0.609 177.545 176.870 0.109 0.000 1.446 27 L CA 0.470 55.335 54.840 0.042 0.000 0.887 27 L CB 0.063 42.135 42.059 0.022 0.000 1.126 27 L HN 0.445 nan 8.230 nan 0.000 0.509 28 H N -0.393 118.672 119.070 -0.008 0.000 3.058 28 H HA 0.145 4.701 4.556 -0.000 0.000 0.258 28 H C 0.435 175.768 175.328 0.008 0.000 1.015 28 H CA 0.204 56.254 56.048 0.003 0.000 1.210 28 H CB 1.180 30.939 29.762 -0.005 0.000 1.481 28 H HN 0.395 nan 8.280 nan 0.000 0.492 29 E N 0.742 120.954 120.200 0.019 0.000 2.494 29 E HA 0.002 4.352 4.350 -0.000 0.000 0.193 29 E C 0.697 177.317 176.600 0.034 0.000 1.074 29 E CA 0.024 56.390 56.400 -0.057 0.000 0.867 29 E CB 1.174 30.819 29.700 -0.093 0.000 0.924 29 E HN 0.122 nan 8.360 nan 0.000 0.502 30 V N 0.395 120.360 119.914 0.084 0.000 2.988 30 V HA 0.134 4.254 4.120 -0.000 0.000 0.356 30 V C -0.103 176.107 176.094 0.193 0.000 1.380 30 V CA -0.052 62.336 62.300 0.147 0.000 1.184 30 V CB 0.593 32.460 31.823 0.074 0.000 1.204 30 V HN 0.074 nan 8.190 nan 0.000 0.530 31 V N -0.186 119.837 119.914 0.181 0.000 3.172 31 V HA 0.393 4.513 4.120 -0.000 0.000 0.343 31 V C 0.986 177.164 176.094 0.140 0.000 1.429 31 V CA 0.795 63.209 62.300 0.190 0.000 1.149 31 V CB 0.347 32.347 31.823 0.295 0.000 1.106 31 V HN 0.549 nan 8.190 nan 0.000 0.526 32 T N -2.569 112.072 114.554 0.145 0.000 3.266 32 T HA -0.029 4.321 4.350 -0.000 0.000 0.264 32 T C 0.810 175.633 174.700 0.205 0.000 0.839 32 T CA -0.132 62.046 62.100 0.129 0.000 0.828 32 T CB 0.004 68.895 68.868 0.039 0.000 1.255 32 T HN 0.461 nan 8.240 nan 0.000 0.652 33 W N 2.881 124.209 121.300 0.046 0.000 2.436 33 W HA 0.088 4.748 4.660 -0.000 0.000 0.284 33 W C 1.923 178.465 176.519 0.039 0.000 1.225 33 W CA 0.896 58.290 57.345 0.082 0.000 1.271 33 W CB 0.084 29.579 29.460 0.058 0.000 1.114 33 W HN 0.060 nan 8.180 nan 0.000 0.559 34 Q N 0.194 120.116 119.800 0.202 0.000 2.234 34 Q HA -0.073 4.267 4.340 -0.000 0.000 0.206 34 Q C 0.706 176.616 176.000 -0.151 0.000 0.980 34 Q CA 1.180 57.004 55.803 0.035 0.000 0.869 34 Q CB -0.439 28.367 28.738 0.114 0.000 0.912 34 Q HN 0.379 nan 8.270 nan 0.000 0.436 35 L N -0.752 120.402 121.223 -0.116 0.000 2.784 35 L HA 0.459 4.799 4.340 -0.000 0.000 0.241 35 L C 0.374 177.047 176.870 -0.329 0.000 1.352 35 L CA -0.168 54.534 54.840 -0.230 0.000 0.911 35 L CB 0.675 42.658 42.059 -0.128 0.000 1.227 35 L HN -0.078 nan 8.230 nan 0.000 0.501 36 A N -0.358 122.240 122.820 -0.370 0.000 2.249 36 A HA 0.047 4.367 4.320 -0.000 0.000 0.157 36 A C 1.166 178.512 177.584 -0.395 0.000 1.879 36 A CA 0.593 52.485 52.037 -0.242 0.000 1.424 36 A CB 0.195 19.317 19.000 0.203 0.000 1.616 36 A HN 0.333 nan 8.150 nan 0.000 0.377 37 S N -0.664 114.614 115.700 -0.703 0.000 2.602 37 S HA 0.546 5.016 4.470 -0.000 0.000 0.240 37 S C 0.253 174.535 174.600 -0.530 0.000 0.992 37 S CA 0.223 57.969 58.200 -0.758 0.000 0.971 37 S CB -0.007 62.260 63.200 -1.555 0.000 0.855 37 S HN 0.490 nan 8.310 nan 0.000 0.481 38 R N 0.211 120.443 120.500 -0.446 0.000 2.937 38 R HA 0.326 4.666 4.340 -0.000 0.000 0.195 38 R C -1.476 174.607 176.300 -0.361 0.000 1.522 38 R CA 0.010 55.902 56.100 -0.346 0.000 0.947 38 R CB 0.228 30.330 30.300 -0.329 0.000 1.503 38 R HN 0.267 nan 8.270 nan 0.000 0.491 39 R N 1.088 121.354 120.500 -0.389 0.000 2.633 39 R HA 0.320 4.660 4.340 -0.000 0.000 0.255 39 R C -1.677 174.396 176.300 -0.377 0.000 1.106 39 R CA -0.674 55.144 56.100 -0.471 0.000 0.959 39 R CB 1.063 30.849 30.300 -0.856 0.000 1.259 39 R HN 0.245 nan 8.270 nan 0.000 0.453 40 R N 2.394 122.751 120.500 -0.237 0.000 2.287 40 R HA 0.389 4.729 4.340 -0.000 0.000 0.327 40 R C -0.183 176.106 176.300 -0.019 0.000 1.109 40 R CA -0.223 55.812 56.100 -0.108 0.000 1.013 40 R CB 1.276 31.531 30.300 -0.075 0.000 1.126 40 R HN 0.779 nan 8.270 nan 0.000 0.503 41 G N -0.041 108.810 108.800 0.086 0.000 2.476 41 G HA2 0.245 4.205 3.960 -0.000 0.000 0.269 41 G HA3 0.245 4.205 3.960 -0.000 0.000 0.269 41 G C 0.622 175.567 174.900 0.076 0.000 1.195 41 G CA 0.155 45.374 45.100 0.198 0.000 0.843 41 G HN 0.501 nan 8.290 nan 0.000 0.545 42 T N -0.746 113.840 114.554 0.055 0.000 3.647 42 T HA 0.445 4.795 4.350 -0.000 0.000 0.301 42 T C 1.170 175.874 174.700 0.006 0.000 0.876 42 T CA 1.794 63.906 62.100 0.020 0.000 1.051 42 T CB -1.008 67.867 68.868 0.012 0.000 1.154 42 T HN 2.523 nan 8.240 nan 0.000 0.547 43 A N 0.851 123.677 122.820 0.011 0.000 6.343 43 A HA -0.135 4.185 4.320 -0.000 0.000 0.266 43 A C 1.294 178.872 177.584 -0.011 0.000 2.062 43 A CA 1.213 53.248 52.037 -0.004 0.000 0.719 43 A CB -1.729 17.257 19.000 -0.023 0.000 1.093 43 A HN 1.034 nan 8.150 nan 0.000 0.380 44 S N -0.120 115.569 115.700 -0.019 0.000 2.522 44 S HA 0.293 4.763 4.470 -0.000 0.000 0.227 44 S C 0.639 175.226 174.600 -0.023 0.000 0.986 44 S CA 1.351 59.541 58.200 -0.018 0.000 0.929 44 S CB -0.443 62.745 63.200 -0.020 0.000 0.769 44 S HN 1.979 nan 8.310 nan 0.000 0.529 45 T N 2.144 116.680 114.554 -0.031 0.000 2.183 45 T HA -0.181 4.169 4.350 -0.000 0.000 0.552 45 T C -0.391 174.287 174.700 -0.037 0.000 0.866 45 T CA 0.465 62.545 62.100 -0.034 0.000 2.936 45 T CB -0.726 68.129 68.868 -0.022 0.000 1.770 45 T HN 0.458 nan 8.240 nan 0.000 0.456 46 R N 1.545 122.012 120.500 -0.055 0.000 2.523 46 R HA 0.607 4.947 4.340 -0.000 0.000 0.278 46 R C 0.201 176.451 176.300 -0.083 0.000 1.150 46 R CA -0.040 56.028 56.100 -0.053 0.000 0.987 46 R CB 1.175 31.445 30.300 -0.049 0.000 1.232 46 R HN 0.408 nan 8.270 nan 0.000 0.424 47 T N 1.585 116.109 114.554 -0.050 0.000 3.286 47 T HA 0.220 4.570 4.350 -0.000 0.000 0.271 47 T C -0.069 174.647 174.700 0.026 0.000 0.847 47 T CA -0.427 61.650 62.100 -0.040 0.000 0.826 47 T CB 0.108 68.948 68.868 -0.047 0.000 1.250 47 T HN 0.352 nan 8.240 nan 0.000 0.686 48 R N 1.411 121.918 120.500 0.012 0.000 2.623 48 R HA 0.527 4.867 4.340 -0.000 0.000 0.271 48 R C 1.008 177.327 176.300 0.033 0.000 1.043 48 R CA 0.395 56.507 56.100 0.020 0.000 1.083 48 R CB 0.387 30.691 30.300 0.006 0.000 0.974 48 R HN 0.285 nan 8.270 nan 0.000 0.436 49 A N 2.573 125.415 122.820 0.036 0.000 2.348 49 A HA -0.020 4.300 4.320 -0.000 0.000 0.224 49 A C 0.579 178.173 177.584 0.017 0.000 1.227 49 A CA 0.135 52.194 52.037 0.037 0.000 0.885 49 A CB 0.166 19.191 19.000 0.041 0.000 0.933 49 A HN 0.815 nan 8.150 nan 0.000 0.506 50 Q N -1.118 118.687 119.800 0.008 0.000 2.303 50 Q HA 0.313 4.653 4.340 -0.000 0.000 0.303 50 Q C 0.258 176.253 176.000 -0.008 0.000 0.831 50 Q CA 0.088 55.889 55.803 -0.004 0.000 1.066 50 Q CB -0.444 28.292 28.738 -0.003 0.000 1.354 50 Q HN 0.073 nan 8.270 nan 0.000 0.394 51 V N 0.065 119.975 119.914 -0.007 0.000 2.469 51 V HA -0.280 3.840 4.120 -0.000 0.000 0.251 51 V C 2.083 178.167 176.094 -0.017 0.000 1.064 51 V CA 2.675 64.970 62.300 -0.009 0.000 1.066 51 V CB 0.291 32.110 31.823 -0.008 0.000 0.667 51 V HN 0.709 nan 8.190 nan 0.000 0.461 52 S N -0.155 115.530 115.700 -0.026 0.000 2.365 52 S HA -0.247 4.223 4.470 -0.000 0.000 0.225 52 S C 1.165 175.744 174.600 -0.036 0.000 1.039 52 S CA 1.747 59.923 58.200 -0.039 0.000 1.033 52 S CB -0.396 62.766 63.200 -0.064 0.000 0.887 52 S HN 0.818 nan 8.310 nan 0.000 0.447 53 K N 0.894 121.276 120.400 -0.030 0.000 5.829 53 K HA -0.115 4.205 4.320 -0.000 0.000 0.459 53 K C -0.488 176.094 176.600 -0.030 0.000 1.139 53 K CA 1.043 57.315 56.287 -0.024 0.000 1.349 53 K CB -1.607 30.882 32.500 -0.018 0.000 1.801 53 K HN 0.469 nan 8.250 nan 0.000 0.385 54 T N 0.977 115.512 114.554 -0.033 0.000 2.654 54 T HA 0.790 5.140 4.350 -0.000 0.000 0.289 54 T C 0.542 175.228 174.700 -0.023 0.000 1.062 54 T CA -0.180 61.899 62.100 -0.034 0.000 1.041 54 T CB 0.891 69.724 68.868 -0.058 0.000 1.417 54 T HN 0.638 nan 8.240 nan 0.000 0.510 55 G N 0.490 109.279 108.800 -0.018 0.000 2.590 55 G HA2 0.519 4.479 3.960 -0.000 0.000 0.276 55 G HA3 0.519 4.479 3.960 -0.000 0.000 0.276 55 G C -0.471 174.428 174.900 -0.002 0.000 1.337 55 G CA -0.028 45.069 45.100 -0.006 0.000 1.030 55 G HN 0.782 nan 8.290 nan 0.000 0.534 56 R N -1.816 118.688 120.500 0.007 0.000 3.150 56 R HA 0.618 4.958 4.340 -0.000 0.000 0.236 56 R C -0.226 176.091 176.300 0.027 0.000 1.469 56 R CA -0.904 55.204 56.100 0.014 0.000 1.045 56 R CB 0.464 30.770 30.300 0.010 0.000 1.481 56 R HN 0.479 nan 8.270 nan 0.000 0.506 57 K N -0.868 119.551 120.400 0.032 0.000 0.841 57 K HA -0.217 4.103 4.320 -0.000 0.000 0.809 57 K C -0.711 175.934 176.600 0.075 0.000 2.059 57 K CA 0.784 57.096 56.287 0.041 0.000 1.442 57 K CB -0.659 31.855 32.500 0.024 0.000 2.678 57 K HN 0.561 nan 8.250 nan 0.000 0.259 58 M N -2.172 117.483 119.600 0.091 0.000 3.643 58 M HA 0.304 4.784 4.480 -0.000 0.000 0.321 58 M C -0.714 175.678 176.300 0.152 0.000 1.394 58 M CA -0.545 54.861 55.300 0.176 0.000 0.893 58 M CB 0.666 33.406 32.600 0.233 0.000 1.901 58 M HN 0.496 nan 8.290 nan 0.000 0.513 59 Y N -0.042 120.250 120.300 -0.014 0.000 2.837 59 Y HA 0.436 4.986 4.550 -0.000 0.000 0.498 59 Y C 1.360 177.187 175.900 -0.121 0.000 1.430 59 Y CA 1.106 59.134 58.100 -0.120 0.000 2.159 59 Y CB -0.178 38.102 38.460 -0.300 0.000 1.806 59 Y HN 0.649 nan 8.280 nan 0.000 0.672 60 G N 0.320 109.158 108.800 0.063 0.000 2.915 60 G HA2 0.212 4.172 3.960 -0.000 0.000 0.298 60 G HA3 0.212 4.172 3.960 -0.000 0.000 0.298 60 G C 0.368 175.261 174.900 -0.013 0.000 0.837 60 G CA -0.344 44.761 45.100 0.008 0.000 1.752 60 G HN 0.467 nan 8.290 nan 0.000 0.526 61 Q N 0.700 120.511 119.800 0.019 0.000 2.217 61 Q HA -0.125 4.215 4.340 -0.000 0.000 0.209 61 Q C 1.087 177.113 176.000 0.044 0.000 0.988 61 Q CA 1.368 57.205 55.803 0.056 0.000 0.878 61 Q CB 0.134 28.920 28.738 0.080 0.000 0.909 61 Q HN 0.331 nan 8.270 nan 0.000 0.424 62 K N 0.110 120.525 120.400 0.026 0.000 2.682 62 K HA 0.592 4.912 4.320 -0.000 0.000 0.189 62 K C -0.389 176.220 176.600 0.015 0.000 1.062 62 K CA 0.134 56.434 56.287 0.023 0.000 0.997 62 K CB 0.942 33.454 32.500 0.021 0.000 1.405 62 K HN 0.163 nan 8.250 nan 0.000 0.588 63 G N -1.020 107.787 108.800 0.012 0.000 2.488 63 G HA2 0.350 4.310 3.960 -0.000 0.000 0.301 63 G HA3 0.350 4.310 3.960 -0.000 0.000 0.301 63 G C 0.002 174.908 174.900 0.010 0.000 1.339 63 G CA 0.108 45.214 45.100 0.010 0.000 0.803 63 G HN 0.073 nan 8.290 nan 0.000 0.482 64 T N -0.790 113.771 114.554 0.012 0.000 13.199 64 T HA -0.286 4.064 4.350 -0.000 0.000 0.419 64 T C 1.436 176.143 174.700 0.011 0.000 1.441 64 T CA 2.852 64.960 62.100 0.013 0.000 2.362 64 T CB -1.472 67.405 68.868 0.015 0.000 2.811 64 T HN 2.224 nan 8.240 nan 0.000 0.634 65 G N 1.436 110.243 108.800 0.010 0.000 4.729 65 G HA2 0.542 4.502 3.960 -0.000 0.000 0.258 65 G HA3 0.542 4.502 3.960 -0.000 0.000 0.258 65 G C -0.383 174.532 174.900 0.025 0.000 1.188 65 G CA 0.200 45.309 45.100 0.014 0.000 0.866 65 G HN 0.824 nan 8.290 nan 0.000 0.562 66 N N -0.165 118.552 118.700 0.029 0.000 2.568 66 N HA -0.247 4.493 4.740 -0.000 0.000 0.277 66 N C 1.567 177.122 175.510 0.076 0.000 1.200 66 N CA 0.021 53.096 53.050 0.042 0.000 0.702 66 N CB -0.156 38.351 38.487 0.034 0.000 0.889 66 N HN 0.600 nan 8.380 nan 0.000 0.546 67 A N 2.403 125.277 122.820 0.091 0.000 1.851 67 A HA -0.108 4.212 4.320 -0.000 0.000 0.216 67 A C 1.535 179.361 177.584 0.403 0.000 1.195 67 A CA 2.114 54.281 52.037 0.217 0.000 0.622 67 A CB -0.191 18.828 19.000 0.032 0.000 0.831 67 A HN 0.787 nan 8.150 nan 0.000 0.444 68 R N -1.419 119.218 120.500 0.228 0.000 3.336 68 R HA -0.183 4.157 4.340 -0.000 0.000 0.260 68 R C -0.165 176.214 176.300 0.132 0.000 1.032 68 R CA 1.269 57.450 56.100 0.134 0.000 0.693 68 R CB -2.580 27.759 30.300 0.065 0.000 1.134 68 R HN 0.839 nan 8.270 nan 0.000 0.433 69 H N -0.797 118.297 119.070 0.040 0.000 4.026 69 H HA 0.576 5.132 4.556 -0.000 0.000 0.141 69 H C 0.847 176.205 175.328 0.049 0.000 1.513 69 H CA 0.649 56.728 56.048 0.052 0.000 1.514 69 H CB -0.103 29.702 29.762 0.073 0.000 1.208 69 H HN 0.411 nan 8.280 nan 0.000 0.549 70 G N 2.125 111.059 108.800 0.224 0.000 2.487 70 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.243 70 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.243 70 G C -0.359 174.586 174.900 0.076 0.000 0.918 70 G CA 0.945 46.116 45.100 0.118 0.000 1.260 70 G HN 1.138 nan 8.290 nan 0.000 0.408 71 D N -1.127 119.317 120.400 0.074 0.000 4.413 71 D HA -0.264 4.376 4.640 -0.000 0.000 0.301 71 D C 0.119 176.418 176.300 -0.002 0.000 2.385 71 D CA 1.213 55.231 54.000 0.030 0.000 1.073 71 D CB -0.140 40.669 40.800 0.016 0.000 1.107 71 D HN 1.126 nan 8.370 nan 0.000 1.283 72 R N 0.003 120.482 120.500 -0.036 0.000 2.352 72 R HA 0.497 4.837 4.340 -0.000 0.000 0.304 72 R C -0.723 175.554 176.300 -0.039 0.000 1.104 72 R CA -0.239 55.825 56.100 -0.059 0.000 0.991 72 R CB 0.673 30.880 30.300 -0.155 0.000 1.140 72 R HN 0.439 nan 8.270 nan 0.000 0.540 73 S N 3.200 118.892 115.700 -0.013 0.000 2.846 73 S HA 0.154 4.624 4.470 -0.000 0.000 0.249 73 S C -0.336 174.270 174.600 0.009 0.000 1.028 73 S CA -0.293 57.905 58.200 -0.003 0.000 1.043 73 S CB 0.353 63.554 63.200 0.002 0.000 0.990 73 S HN 0.411 nan 8.310 nan 0.000 0.564 74 V N -0.485 119.438 119.914 0.015 0.000 2.864 74 V HA 0.728 4.848 4.120 -0.000 0.000 0.314 74 V C -2.883 173.235 176.094 0.041 0.000 1.073 74 V CA -2.488 59.828 62.300 0.026 0.000 0.956 74 V CB 1.068 32.905 31.823 0.023 0.000 1.023 74 V HN -0.071 nan 8.190 nan 0.000 0.435 75 P HA 0.259 nan 4.420 nan 0.000 0.249 75 P C 0.362 177.692 177.300 0.051 0.000 1.686 75 P CA 0.482 63.612 63.100 0.049 0.000 0.873 75 P CB -0.001 31.727 31.700 0.047 0.000 1.828 76 T N -1.585 113.008 114.554 0.066 0.000 3.348 76 T HA 0.120 4.470 4.350 -0.000 0.000 0.233 76 T C 0.349 175.109 174.700 0.099 0.000 0.960 76 T CA -0.219 61.915 62.100 0.058 0.000 1.343 76 T CB -0.683 68.210 68.868 0.041 0.000 1.068 76 T HN 0.042 nan 8.240 nan 0.000 0.410 77 F N 3.516 123.444 119.950 -0.037 0.000 2.612 77 F HA 0.203 4.730 4.527 -0.000 0.000 0.389 77 F C 0.331 176.116 175.800 -0.024 0.000 1.055 77 F CA -0.407 57.571 58.000 -0.038 0.000 1.232 77 F CB 0.521 39.493 39.000 -0.046 0.000 1.044 77 F HN -0.086 nan 8.300 nan 0.000 0.560 78 V N 7.417 127.455 119.914 0.207 0.000 2.470 78 V HA 0.503 4.623 4.120 -0.000 0.000 0.276 78 V C 0.464 176.757 176.094 0.330 0.000 1.040 78 V CA 0.929 63.333 62.300 0.174 0.000 1.008 78 V CB 0.377 32.206 31.823 0.009 0.000 0.990 78 V HN 1.067 nan 8.190 nan 0.000 0.477 79 G N 3.639 112.559 108.800 0.200 0.000 2.276 79 G HA2 0.091 4.051 3.960 -0.000 0.000 0.177 79 G HA3 0.091 4.051 3.960 -0.000 0.000 0.177 79 G C 0.189 175.126 174.900 0.062 0.000 1.017 79 G CA 0.011 45.196 45.100 0.142 0.000 0.750 79 G HN 1.439 nan 8.290 nan 0.000 0.506 80 G N -0.906 107.928 108.800 0.057 0.000 3.253 80 G HA2 0.852 4.812 3.960 -0.000 0.000 0.175 80 G HA3 0.852 4.812 3.960 -0.000 0.000 0.175 80 G C 0.475 175.387 174.900 0.019 0.000 1.098 80 G CA 0.525 45.634 45.100 0.015 0.000 0.790 80 G HN 1.166 nan 8.290 nan 0.000 0.648 81 G N -1.834 106.975 108.800 0.015 0.000 3.211 81 G HA2 0.552 4.512 3.960 -0.000 0.000 0.167 81 G HA3 0.552 4.512 3.960 -0.000 0.000 0.167 81 G C 0.266 175.182 174.900 0.027 0.000 1.212 81 G CA 0.813 45.922 45.100 0.016 0.000 0.928 81 G HN 1.529 nan 8.290 nan 0.000 0.607 82 V N -4.252 115.680 119.914 0.030 0.000 3.432 82 V HA 0.637 4.756 4.120 -0.000 0.000 0.290 82 V C 0.619 176.760 176.094 0.078 0.000 1.591 82 V CA 0.714 63.043 62.300 0.049 0.000 1.069 82 V CB -0.528 31.323 31.823 0.047 0.000 0.892 82 V HN 2.477 nan 8.190 nan 0.000 0.436 83 A N 1.070 123.932 122.820 0.070 0.000 2.431 83 A HA 0.225 4.545 4.320 -0.000 0.000 0.685 83 A C -0.075 177.644 177.584 0.225 0.000 0.140 83 A CA 0.309 52.413 52.037 0.111 0.000 0.038 83 A CB -1.808 17.251 19.000 0.098 0.000 3.966 83 A HN 2.347 nan 8.150 nan 0.000 0.547 84 F N 0.091 120.039 119.950 -0.004 0.000 2.117 84 F HA 0.311 4.838 4.527 -0.000 0.000 0.487 84 F C 0.764 176.561 175.800 -0.005 0.000 1.253 84 F CA 2.155 60.152 58.000 -0.005 0.000 1.564 84 F CB -0.780 38.217 39.000 -0.005 0.000 2.518 84 F HN 2.934 nan 8.300 nan 0.000 0.723 85 G N 3.672 111.940 108.800 -0.886 0.000 2.398 85 G HA2 0.390 4.350 3.960 -0.000 0.000 0.251 85 G HA3 0.390 4.350 3.960 -0.000 0.000 0.251 85 G C -3.393 171.251 174.900 -0.427 0.000 1.277 85 G CA -0.376 44.265 45.100 -0.764 0.000 0.927 85 G HN 0.595 nan 8.290 nan 0.000 0.477 86 P HA 0.308 nan 4.420 nan 0.000 0.263 86 P C -0.553 176.679 177.300 -0.112 0.000 1.276 86 P CA 0.398 63.401 63.100 -0.161 0.000 0.986 86 P CB 0.415 32.046 31.700 -0.116 0.000 1.105 87 K N 5.820 126.160 120.400 -0.100 0.000 2.172 87 K HA 0.314 4.634 4.320 -0.000 0.000 0.276 87 K C -1.616 174.954 176.600 -0.050 0.000 1.013 87 K CA -1.809 54.440 56.287 -0.063 0.000 0.913 87 K CB 0.295 32.765 32.500 -0.050 0.000 1.055 87 K HN 0.025 nan 8.250 nan 0.000 0.461 88 P HA -0.365 nan 4.420 nan 0.000 0.227 88 P C -1.106 176.187 177.300 -0.010 0.000 0.926 88 P CA 1.965 65.056 63.100 -0.016 0.000 1.077 88 P CB -0.164 31.529 31.700 -0.012 0.000 0.699 89 R N -4.380 116.104 120.500 -0.027 0.000 1.008 89 R HA -0.069 4.271 4.340 -0.000 0.000 0.429 89 R C 0.242 176.557 176.300 0.024 0.000 1.364 89 R CA 0.547 56.618 56.100 -0.048 0.000 1.225 89 R CB -1.870 28.358 30.300 -0.119 0.000 3.501 89 R HN 0.206 nan 8.270 nan 0.000 0.510 90 S N 1.810 117.517 115.700 0.012 0.000 2.701 90 S HA 0.233 4.703 4.470 -0.000 0.000 0.242 90 S C -0.984 173.712 174.600 0.161 0.000 1.025 90 S CA -0.223 58.025 58.200 0.081 0.000 1.016 90 S CB 0.192 63.396 63.200 0.008 0.000 0.977 90 S HN 0.473 nan 8.310 nan 0.000 0.546 91 Y N 1.594 121.798 120.300 -0.161 0.000 2.745 91 Y HA -0.166 4.384 4.550 -0.000 0.000 0.075 91 Y C -0.959 174.740 175.900 -0.335 0.000 1.883 91 Y CA 0.070 58.024 58.100 -0.243 0.000 1.216 91 Y CB -1.298 37.088 38.460 -0.123 0.000 1.866 91 Y HN 0.249 nan 8.280 nan 0.000 0.294 92 D N 3.970 124.069 120.400 -0.502 0.000 2.479 92 D HA 0.425 5.065 4.640 -0.000 0.000 0.247 92 D C -0.694 175.304 176.300 -0.504 0.000 1.119 92 D CA -0.090 53.676 54.000 -0.390 0.000 0.922 92 D CB 0.127 40.776 40.800 -0.252 0.000 1.014 92 D HN 0.240 nan 8.370 nan 0.000 0.510 93 Y N -0.734 119.665 120.300 0.165 0.000 2.553 93 Y HA 0.340 4.890 4.550 -0.000 0.000 0.347 93 Y C 1.367 177.478 175.900 0.353 0.000 1.019 93 Y CA -1.036 57.200 58.100 0.228 0.000 1.032 93 Y CB 1.879 40.510 38.460 0.286 0.000 1.284 93 Y HN -0.096 nan 8.280 nan 0.000 0.466 94 T N 0.868 115.678 114.554 0.427 0.000 3.026 94 T HA 0.165 4.515 4.350 -0.000 0.000 0.245 94 T C -0.197 174.527 174.700 0.041 0.000 1.004 94 T CA -0.048 62.259 62.100 0.345 0.000 1.069 94 T CB 0.161 69.132 68.868 0.172 0.000 1.005 94 T HN 0.618 nan 8.240 nan 0.000 0.472 95 L N 1.566 122.718 121.223 -0.119 0.000 2.619 95 L HA -0.076 4.264 4.340 -0.000 0.000 0.533 95 L C -2.878 173.812 176.870 -0.299 0.000 1.002 95 L CA -0.899 53.703 54.840 -0.397 0.000 1.266 95 L CB -0.496 40.891 42.059 -1.120 0.000 1.549 95 L HN 0.079 nan 8.230 nan 0.000 0.778 96 P HA 0.016 nan 4.420 nan 0.000 0.261 96 P C 0.044 177.249 177.300 -0.158 0.000 1.173 96 P CA 0.030 63.053 63.100 -0.128 0.000 0.760 96 P CB 0.461 32.105 31.700 -0.093 0.000 0.783 97 R N 2.383 122.817 120.500 -0.109 0.000 2.313 97 R HA -0.048 4.292 4.340 -0.000 0.000 0.199 97 R C 1.627 177.885 176.300 -0.070 0.000 0.958 97 R CA 0.540 56.582 56.100 -0.097 0.000 1.047 97 R CB -0.110 30.159 30.300 -0.052 0.000 0.955 97 R HN 0.623 nan 8.270 nan 0.000 0.481 98 Q N 0.941 120.703 119.800 -0.062 0.000 1.937 98 Q HA 0.003 4.343 4.340 -0.000 0.000 0.198 98 Q C 0.119 176.090 176.000 -0.048 0.000 0.977 98 Q CA 0.843 56.620 55.803 -0.043 0.000 0.836 98 Q CB 0.127 28.844 28.738 -0.034 0.000 0.899 98 Q HN -0.011 nan 8.270 nan 0.000 0.437 99 V N 3.227 123.108 119.914 -0.055 0.000 2.442 99 V HA -0.048 4.072 4.120 -0.000 0.000 0.272 99 V C 1.173 177.227 176.094 -0.065 0.000 0.989 99 V CA 1.303 63.572 62.300 -0.052 0.000 1.123 99 V CB -0.151 31.641 31.823 -0.052 0.000 1.008 99 V HN 0.486 nan 8.190 nan 0.000 0.469 100 R N 3.052 123.525 120.500 -0.045 0.000 2.843 100 R HA 0.064 4.404 4.340 -0.000 0.000 0.045 100 R C 0.697 176.989 176.300 -0.014 0.000 0.808 100 R CA -0.210 55.866 56.100 -0.040 0.000 2.872 100 R CB 0.245 30.509 30.300 -0.058 0.000 1.270 100 R HN 0.583 nan 8.270 nan 0.000 0.510 101 Q N 1.565 121.359 119.800 -0.011 0.000 2.412 101 Q HA 0.288 4.628 4.340 -0.000 0.000 0.298 101 Q C 0.537 176.536 176.000 -0.001 0.000 0.938 101 Q CA 0.211 56.014 55.803 -0.000 0.000 0.968 101 Q CB 0.982 29.721 28.738 0.002 0.000 1.187 101 Q HN 0.414 nan 8.270 nan 0.000 0.421 102 L N -3.718 117.503 121.223 -0.003 0.000 3.003 102 L HA 0.118 4.458 4.340 -0.000 0.000 0.335 102 L C 1.547 178.415 176.870 -0.004 0.000 1.038 102 L CA 0.490 55.328 54.840 -0.003 0.000 1.555 102 L CB -0.395 41.661 42.059 -0.006 0.000 2.586 102 L HN 0.330 nan 8.230 nan 0.000 0.563 103 G N 1.088 109.884 108.800 -0.008 0.000 2.432 103 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.219 103 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.219 103 G C 1.272 176.172 174.900 0.000 0.000 1.135 103 G CA 0.909 46.004 45.100 -0.008 0.000 0.767 103 G HN 0.213 nan 8.290 nan 0.000 0.550 104 L N 1.176 122.402 121.223 0.004 0.000 2.056 104 L HA 0.081 4.421 4.340 -0.000 0.000 0.207 104 L C 3.114 179.989 176.870 0.008 0.000 1.078 104 L CA 2.087 56.934 54.840 0.011 0.000 0.749 104 L CB -1.184 40.886 42.059 0.018 0.000 0.901 104 L HN 0.316 nan 8.230 nan 0.000 0.433 105 A N -0.777 122.046 122.820 0.006 0.000 2.019 105 A HA -0.216 4.104 4.320 -0.000 0.000 0.219 105 A C 2.048 179.633 177.584 0.002 0.000 1.164 105 A CA 1.566 53.606 52.037 0.005 0.000 0.644 105 A CB -0.338 18.664 19.000 0.003 0.000 0.805 105 A HN 0.432 nan 8.150 nan 0.000 0.449 106 M N -0.680 118.920 119.600 -0.000 0.000 2.476 106 M HA 0.072 4.552 4.480 -0.000 0.000 0.262 106 M C 1.950 178.248 176.300 -0.003 0.000 1.079 106 M CA 1.013 56.312 55.300 -0.003 0.000 1.104 106 M CB -1.303 31.295 32.600 -0.004 0.000 1.409 106 M HN 0.436 nan 8.290 nan 0.000 0.467 107 A N -0.023 122.797 122.820 -0.001 0.000 2.327 107 A HA 0.197 4.517 4.320 -0.000 0.000 0.228 107 A C 1.285 178.868 177.584 -0.002 0.000 1.275 107 A CA 0.315 52.351 52.037 -0.002 0.000 0.875 107 A CB -0.457 18.544 19.000 0.002 0.000 0.925 107 A HN 0.349 nan 8.150 nan 0.000 0.493 108 I N -1.646 118.923 120.570 -0.001 0.000 4.102 108 I HA 0.195 4.365 4.170 -0.000 0.000 0.325 108 I C 1.845 177.960 176.117 -0.003 0.000 1.471 108 I CA 0.510 61.809 61.300 -0.001 0.000 1.133 108 I CB -1.144 36.858 38.000 0.003 0.000 1.184 108 I HN 0.213 nan 8.210 nan 0.000 0.451 109 A N 1.446 124.263 122.820 -0.005 0.000 1.837 109 A HA -0.153 4.167 4.320 -0.000 0.000 0.216 109 A C 2.151 179.731 177.584 -0.007 0.000 1.210 109 A CA 2.399 54.432 52.037 -0.006 0.000 0.632 109 A CB -0.591 18.404 19.000 -0.008 0.000 0.843 109 A HN 0.362 nan 8.150 nan 0.000 0.448 110 S N -1.852 113.843 115.700 -0.009 0.000 2.539 110 S HA 0.171 4.641 4.470 -0.000 0.000 0.221 110 S C 1.486 176.080 174.600 -0.010 0.000 0.987 110 S CA 0.124 58.318 58.200 -0.010 0.000 0.929 110 S CB 0.189 63.382 63.200 -0.012 0.000 0.832 110 S HN 0.494 nan 8.310 nan 0.000 0.492 111 R N 1.654 122.148 120.500 -0.009 0.000 2.310 111 R HA 0.177 4.517 4.340 -0.000 0.000 0.202 111 R C 1.963 178.260 176.300 -0.006 0.000 0.933 111 R CA 0.326 56.420 56.100 -0.009 0.000 1.054 111 R CB -0.213 30.082 30.300 -0.009 0.000 0.985 111 R HN 0.164 nan 8.270 nan 0.000 0.489 112 Q N 0.770 120.567 119.800 -0.005 0.000 2.181 112 Q HA -0.211 4.129 4.340 -0.000 0.000 0.205 112 Q C 1.475 177.472 176.000 -0.005 0.000 0.980 112 Q CA 2.017 57.819 55.803 -0.003 0.000 0.862 112 Q CB -0.112 28.625 28.738 -0.003 0.000 0.905 112 Q HN 0.325 nan 8.270 nan 0.000 0.429 113 E N -0.210 119.986 120.200 -0.007 0.000 2.209 113 E HA -0.031 4.319 4.350 -0.000 0.000 0.196 113 E C 0.197 176.791 176.600 -0.010 0.000 0.993 113 E CA 0.860 57.254 56.400 -0.010 0.000 0.819 113 E CB -0.855 28.838 29.700 -0.012 0.000 0.745 113 E HN 0.444 nan 8.360 nan 0.000 0.477 114 G N 0.084 108.879 108.800 -0.009 0.000 2.265 114 G HA2 0.249 4.209 3.960 -0.000 0.000 0.240 114 G HA3 0.249 4.209 3.960 -0.000 0.000 0.240 114 G C 0.380 175.276 174.900 -0.006 0.000 1.270 114 G CA 0.007 45.102 45.100 -0.008 0.000 0.901 114 G HN 0.316 nan 8.290 nan 0.000 0.507 115 G N 1.267 110.061 108.800 -0.010 0.000 2.305 115 G HA2 0.477 4.437 3.960 -0.000 0.000 0.243 115 G HA3 0.477 4.437 3.960 -0.000 0.000 0.243 115 G C -0.126 174.774 174.900 0.000 0.000 1.288 115 G CA -0.043 45.051 45.100 -0.009 0.000 0.901 115 G HN 0.846 nan 8.290 nan 0.000 0.516 116 K N 1.168 121.572 120.400 0.006 0.000 2.562 116 K HA 0.755 5.075 4.320 -0.000 0.000 0.267 116 K C -0.383 176.230 176.600 0.021 0.000 0.938 116 K CA -0.902 55.394 56.287 0.015 0.000 0.840 116 K CB 1.588 34.097 32.500 0.015 0.000 1.390 116 K HN 0.826 nan 8.250 nan 0.000 0.428 117 L N -2.238 119.003 121.223 0.030 0.000 2.966 117 L HA 0.768 5.108 4.340 -0.000 0.000 0.290 117 L C -1.497 175.399 176.870 0.043 0.000 0.933 117 L CA -1.241 53.620 54.840 0.036 0.000 1.053 117 L CB 1.142 43.227 42.059 0.044 0.000 1.631 117 L HN 0.455 nan 8.230 nan 0.000 0.350 118 V N 0.570 120.512 119.914 0.047 0.000 2.531 118 V HA 0.994 5.114 4.120 -0.000 0.000 0.301 118 V C -0.382 175.747 176.094 0.059 0.000 1.034 118 V CA 0.657 62.986 62.300 0.048 0.000 0.865 118 V CB 1.111 32.956 31.823 0.037 0.000 0.995 118 V HN 1.406 nan 8.190 nan 0.000 0.424 119 A N 4.906 127.765 122.820 0.065 0.000 2.564 119 A HA 0.868 5.188 4.320 -0.000 0.000 0.291 119 A C -1.770 175.856 177.584 0.070 0.000 1.102 119 A CA -0.425 51.654 52.037 0.070 0.000 0.660 119 A CB 2.024 21.084 19.000 0.099 0.000 1.283 119 A HN 1.291 nan 8.150 nan 0.000 0.430 120 V N 2.525 122.480 119.914 0.069 0.000 2.462 120 V HA 0.399 4.519 4.120 -0.000 0.000 0.288 120 V C 0.306 176.448 176.094 0.081 0.000 1.020 120 V CA 0.205 62.550 62.300 0.075 0.000 0.857 120 V CB 0.542 32.410 31.823 0.076 0.000 1.013 120 V HN 1.326 nan 8.190 nan 0.000 0.431 121 D N 4.339 124.812 120.400 0.121 0.000 4.002 121 D HA -0.233 4.407 4.640 -0.000 0.000 0.429 121 D C 0.756 177.112 176.300 0.093 0.000 0.498 121 D CA 2.250 56.391 54.000 0.235 0.000 1.251 121 D CB -0.980 40.041 40.800 0.368 0.000 0.472 121 D HN 1.248 nan 8.370 nan 0.000 0.263 122 G N -3.099 105.822 108.800 0.202 0.000 2.755 122 G HA2 0.479 4.439 3.960 -0.000 0.000 0.297 122 G HA3 0.479 4.439 3.960 -0.000 0.000 0.297 122 G C -0.939 174.015 174.900 0.090 0.000 1.441 122 G CA -0.329 44.772 45.100 0.002 0.000 0.964 122 G HN 0.231 nan 8.290 nan 0.000 0.540 123 F N 0.908 120.764 119.950 -0.158 0.000 2.553 123 F HA 0.293 4.820 4.527 -0.000 0.000 0.282 123 F C 1.591 177.343 175.800 -0.080 0.000 1.089 123 F CA 0.174 58.115 58.000 -0.097 0.000 1.411 123 F CB 0.835 39.762 39.000 -0.122 0.000 1.125 123 F HN 0.430 nan 8.300 nan 0.000 0.610 124 D N 1.148 121.622 120.400 0.124 0.000 2.494 124 D HA 0.092 4.732 4.640 -0.000 0.000 0.249 124 D C -0.161 176.191 176.300 0.087 0.000 1.223 124 D CA 0.420 54.469 54.000 0.082 0.000 0.865 124 D CB -0.521 40.275 40.800 -0.006 0.000 0.974 124 D HN 0.148 nan 8.370 nan 0.000 0.491 125 I N -1.243 119.386 120.570 0.099 0.000 3.466 125 I HA 0.600 4.770 4.170 -0.000 0.000 0.311 125 I C 0.216 176.340 176.117 0.013 0.000 1.155 125 I CA -0.769 60.588 61.300 0.096 0.000 0.959 125 I CB 1.506 39.638 38.000 0.220 0.000 1.332 125 I HN -0.138 nan 8.210 nan 0.000 0.483 126 A N 0.696 123.501 122.820 -0.025 0.000 2.538 126 A HA 0.349 4.669 4.320 -0.000 0.000 0.214 126 A C 0.640 178.156 177.584 -0.114 0.000 2.355 126 A CA 0.986 52.984 52.037 -0.065 0.000 1.493 126 A CB -0.976 17.998 19.000 -0.043 0.000 1.143 126 A HN 0.760 nan 8.150 nan 0.000 0.452 127 D N -0.085 120.244 120.400 -0.117 0.000 2.256 127 D HA 0.552 5.192 4.640 -0.000 0.000 0.279 127 D C 0.308 176.475 176.300 -0.222 0.000 1.209 127 D CA 0.584 54.499 54.000 -0.142 0.000 0.946 127 D CB -0.122 40.616 40.800 -0.104 0.000 0.914 127 D HN 0.736 nan 8.370 nan 0.000 0.278 128 A N -1.697 121.001 122.820 -0.203 0.000 2.540 128 A HA 0.697 5.017 4.320 -0.000 0.000 0.297 128 A C -0.582 176.901 177.584 -0.169 0.000 1.056 128 A CA -0.603 51.273 52.037 -0.268 0.000 0.700 128 A CB 1.715 20.576 19.000 -0.232 0.000 1.280 128 A HN 0.289 nan 8.150 nan 0.000 0.398 129 K N 0.353 120.657 120.400 -0.160 0.000 2.430 129 K HA 0.104 4.424 4.320 -0.000 0.000 0.158 129 K C -0.051 176.535 176.600 -0.023 0.000 1.655 129 K CA 0.941 57.185 56.287 -0.071 0.000 1.051 129 K CB 0.057 32.529 32.500 -0.047 0.000 1.547 129 K HN 1.682 nan 8.250 nan 0.000 0.505 130 T N 0.497 115.040 114.554 -0.018 0.000 1.821 130 T HA -0.254 4.096 4.350 -0.000 0.000 0.600 130 T C 0.217 174.987 174.700 0.117 0.000 0.922 130 T CA 2.114 64.277 62.100 0.105 0.000 3.215 130 T CB -0.476 68.449 68.868 0.096 0.000 1.808 130 T HN 0.580 nan 8.240 nan 0.000 0.359 131 K N 2.814 123.313 120.400 0.165 0.000 3.001 131 K HA 0.185 4.505 4.320 -0.000 0.000 0.241 131 K C 1.444 178.134 176.600 0.150 0.000 2.102 131 K CA -0.096 56.263 56.287 0.120 0.000 1.314 131 K CB -0.143 32.405 32.500 0.080 0.000 2.395 131 K HN 0.335 nan 8.250 nan 0.000 0.470 132 N N 0.448 119.250 118.700 0.170 0.000 2.270 132 N HA 0.002 4.742 4.740 -0.000 0.000 0.198 132 N C 0.946 176.616 175.510 0.266 0.000 1.117 132 N CA 0.115 53.270 53.050 0.176 0.000 0.845 132 N CB 0.350 38.921 38.487 0.141 0.000 0.980 132 N HN 0.147 nan 8.380 nan 0.000 0.486 133 F N 1.932 121.959 119.950 0.128 0.000 2.179 133 F HA 0.099 4.626 4.527 -0.000 0.000 0.292 133 F C 2.098 178.068 175.800 0.282 0.000 1.089 133 F CA 0.852 58.953 58.000 0.170 0.000 1.295 133 F CB -0.224 38.837 39.000 0.103 0.000 1.041 133 F HN 0.029 nan 8.300 nan 0.000 0.487 134 I N -2.381 118.335 120.570 0.244 0.000 2.617 134 I HA -0.043 4.127 4.170 -0.000 0.000 0.256 134 I C 2.312 178.458 176.117 0.049 0.000 1.167 134 I CA 1.390 62.755 61.300 0.110 0.000 1.469 134 I CB -1.014 37.066 38.000 0.133 0.000 1.098 134 I HN 0.154 nan 8.210 nan 0.000 0.436 135 S N 1.895 117.659 115.700 0.107 0.000 2.474 135 S HA -0.164 4.306 4.470 -0.000 0.000 0.235 135 S C 1.814 176.455 174.600 0.068 0.000 0.997 135 S CA 0.861 59.104 58.200 0.072 0.000 0.949 135 S CB -0.721 62.538 63.200 0.098 0.000 0.766 135 S HN 0.802 nan 8.310 nan 0.000 0.517 136 W N 1.763 123.033 121.300 -0.049 0.000 2.402 136 W HA 0.127 4.787 4.660 -0.000 0.000 0.286 136 W C 0.809 177.283 176.519 -0.075 0.000 1.221 136 W CA 0.452 57.754 57.345 -0.071 0.000 1.257 136 W CB -0.722 28.651 29.460 -0.145 0.000 1.120 136 W HN 0.377 nan 8.180 nan 0.000 0.551 137 A N 2.340 124.710 122.820 -0.750 0.000 3.004 137 A HA 0.043 4.363 4.320 -0.000 0.000 0.252 137 A C 1.269 178.586 177.584 -0.445 0.000 1.802 137 A CA 0.694 52.209 52.037 -0.871 0.000 1.424 137 A CB -0.898 17.773 19.000 -0.549 0.000 1.005 137 A HN 0.457 nan 8.150 nan 0.000 0.631 138 K N -0.473 119.700 120.400 -0.379 0.000 2.589 138 K HA 0.106 4.426 4.320 -0.000 0.000 0.218 138 K C 0.998 177.494 176.600 -0.172 0.000 1.468 138 K CA 0.085 56.256 56.287 -0.193 0.000 1.002 138 K CB 0.240 32.687 32.500 -0.089 0.000 1.200 138 K HN 0.518 nan 8.250 nan 0.000 0.614 139 Q N 1.426 121.080 119.800 -0.243 0.000 2.344 139 Q HA 0.001 4.341 4.340 -0.000 0.000 0.212 139 Q C -0.669 175.229 176.000 -0.170 0.000 0.943 139 Q CA 0.857 56.582 55.803 -0.130 0.000 0.955 139 Q CB -0.005 28.734 28.738 0.002 0.000 1.000 139 Q HN 0.437 nan 8.270 nan 0.000 0.488 140 N N -3.449 115.127 118.700 -0.208 0.000 1.890 140 N HA 0.081 4.821 4.740 -0.000 0.000 0.221 140 N C 0.113 175.533 175.510 -0.150 0.000 1.445 140 N CA 0.105 53.055 53.050 -0.167 0.000 0.703 140 N CB 0.120 38.487 38.487 -0.200 0.000 1.071 140 N HN 0.110 nan 8.380 nan 0.000 0.582 141 G N 0.911 109.619 108.800 -0.153 0.000 2.289 141 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.280 141 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.280 141 G C -0.602 174.211 174.900 -0.146 0.000 1.089 141 G CA 0.084 45.108 45.100 -0.126 0.000 0.939 141 G HN 0.234 nan 8.290 nan 0.000 0.499 142 L N 0.517 121.625 121.223 -0.192 0.000 2.935 142 L HA 0.444 4.784 4.340 -0.000 0.000 0.243 142 L C 0.318 177.089 176.870 -0.166 0.000 1.313 142 L CA 0.336 55.060 54.840 -0.194 0.000 0.969 142 L CB 0.473 42.377 42.059 -0.259 0.000 1.320 142 L HN 0.253 nan 8.230 nan 0.000 0.511 143 D N 0.555 120.880 120.400 -0.126 0.000 2.881 143 D HA 0.415 5.055 4.640 -0.000 0.000 0.325 143 D C 0.597 176.837 176.300 -0.100 0.000 1.621 143 D CA 0.226 54.182 54.000 -0.074 0.000 0.785 143 D CB 1.033 41.807 40.800 -0.043 0.000 1.233 143 D HN 0.401 nan 8.370 nan 0.000 0.447 144 G N -0.011 108.688 108.800 -0.168 0.000 2.491 144 G HA2 -0.016 3.944 3.960 -0.000 0.000 0.232 144 G HA3 -0.016 3.944 3.960 -0.000 0.000 0.232 144 G C 0.524 175.319 174.900 -0.175 0.000 1.609 144 G CA 0.009 44.972 45.100 -0.229 0.000 0.880 144 G HN 0.117 nan 8.290 nan 0.000 0.515 145 T N -1.644 112.812 114.554 -0.163 0.000 3.177 145 T HA 0.298 4.648 4.350 -0.000 0.000 0.267 145 T C 0.577 175.210 174.700 -0.112 0.000 0.858 145 T CA 0.934 62.959 62.100 -0.124 0.000 0.846 145 T CB 1.020 69.826 68.868 -0.102 0.000 1.256 145 T HN 0.427 nan 8.240 nan 0.000 0.601 146 E N 0.298 120.426 120.200 -0.120 0.000 3.176 146 E HA 0.539 4.889 4.350 -0.000 0.000 0.127 146 E C -0.153 176.402 176.600 -0.076 0.000 0.963 146 E CA -0.466 55.882 56.400 -0.086 0.000 0.818 146 E CB 0.785 30.445 29.700 -0.067 0.000 2.051 146 E HN -0.201 nan 8.360 nan 0.000 0.408 147 K N -0.671 119.720 120.400 -0.016 0.000 2.548 147 K HA 0.352 4.672 4.320 -0.000 0.000 0.209 147 K C -0.738 175.846 176.600 -0.027 0.000 1.420 147 K CA 0.446 56.784 56.287 0.085 0.000 0.985 147 K CB 0.971 33.627 32.500 0.260 0.000 1.249 147 K HN 0.283 nan 8.250 nan 0.000 0.557 148 V N 2.568 122.445 119.914 -0.062 0.000 3.478 148 V HA -0.229 3.891 4.120 -0.000 0.000 0.490 148 V C -0.137 175.802 176.094 -0.259 0.000 0.682 148 V CA -0.028 62.183 62.300 -0.148 0.000 2.029 148 V CB -1.077 30.645 31.823 -0.169 0.000 2.466 148 V HN 0.372 nan 8.190 nan 0.000 0.504 149 L N 6.109 127.294 121.223 -0.063 0.000 2.399 149 L HA 0.823 5.163 4.340 -0.000 0.000 0.266 149 L C -0.221 176.629 176.870 -0.032 0.000 1.114 149 L CA -0.386 54.454 54.840 0.000 0.000 0.804 149 L CB 1.190 43.291 42.059 0.070 0.000 1.146 149 L HN 0.644 nan 8.230 nan 0.000 0.451 150 L N 4.985 126.208 121.223 0.000 0.000 2.431 150 L HA 0.543 4.883 4.340 -0.000 0.000 0.266 150 L C -0.313 176.589 176.870 0.053 0.000 0.978 150 L CA -0.561 54.290 54.840 0.019 0.000 0.822 150 L CB 1.862 43.921 42.059 0.001 0.000 1.310 150 L HN 0.528 nan 8.230 nan 0.000 0.409 151 V N -0.938 119.011 119.914 0.058 0.000 5.048 151 V HA 0.278 4.398 4.120 -0.000 0.000 0.133 151 V C 0.253 176.385 176.094 0.063 0.000 1.124 151 V CA 0.794 63.132 62.300 0.063 0.000 1.228 151 V CB 0.882 32.741 31.823 0.059 0.000 1.711 151 V HN 1.054 nan 8.190 nan 0.000 0.586 152 T N 0.669 115.261 114.554 0.063 0.000 0.541 152 T HA -0.255 4.095 4.350 -0.000 0.000 0.774 152 T C -0.636 174.096 174.700 0.053 0.000 0.992 152 T CA 0.838 62.977 62.100 0.064 0.000 4.077 152 T CB -0.950 67.964 68.868 0.076 0.000 2.303 152 T HN 0.870 nan 8.240 nan 0.000 0.398 153 D N 0.406 120.835 120.400 0.048 0.000 2.429 153 D HA 0.489 5.129 4.640 -0.000 0.000 0.255 153 D C -0.018 176.301 176.300 0.030 0.000 1.257 153 D CA -0.419 53.603 54.000 0.037 0.000 0.890 153 D CB 0.362 41.182 40.800 0.033 0.000 1.267 153 D HN 0.537 nan 8.370 nan 0.000 0.521 154 D N 1.432 121.850 120.400 0.029 0.000 2.119 154 D HA -0.055 4.585 4.640 -0.000 0.000 0.311 154 D C -0.295 176.012 176.300 0.011 0.000 1.155 154 D CA 0.238 54.248 54.000 0.018 0.000 1.036 154 D CB 0.264 41.076 40.800 0.020 0.000 1.855 154 D HN 0.610 nan 8.370 nan 0.000 0.523 155 E N 1.461 121.671 120.200 0.017 0.000 2.202 155 E HA -0.293 4.057 4.350 -0.000 0.000 0.169 155 E C -0.028 176.572 176.600 0.000 0.000 1.536 155 E CA 1.008 57.415 56.400 0.012 0.000 0.664 155 E CB -1.703 28.005 29.700 0.014 0.000 1.064 155 E HN 0.313 nan 8.360 nan 0.000 0.327 156 N N -0.376 118.321 118.700 -0.006 0.000 2.126 156 N HA -0.028 4.712 4.740 -0.000 0.000 0.308 156 N C -1.176 174.314 175.510 -0.035 0.000 1.133 156 N CA 0.809 53.846 53.050 -0.021 0.000 0.712 156 N CB 1.138 39.608 38.487 -0.028 0.000 1.868 156 N HN 0.241 nan 8.380 nan 0.000 0.741 157 T N 0.305 114.843 114.554 -0.027 0.000 3.424 157 T HA 0.374 4.724 4.350 -0.000 0.000 0.293 157 T C -1.053 173.656 174.700 0.014 0.000 0.788 157 T CA -0.335 61.740 62.100 -0.042 0.000 1.337 157 T CB 0.850 69.650 68.868 -0.114 0.000 0.948 157 T HN 0.217 nan 8.240 nan 0.000 0.534 158 R N 2.054 122.573 120.500 0.033 0.000 2.487 158 R HA 0.230 4.570 4.340 -0.000 0.000 0.159 158 R C -1.114 175.216 176.300 0.050 0.000 1.227 158 R CA -0.213 55.924 56.100 0.063 0.000 0.887 158 R CB -0.061 30.276 30.300 0.062 0.000 1.348 158 R HN 0.454 nan 8.270 nan 0.000 0.623 159 R N 0.827 121.353 120.500 0.043 0.000 3.090 159 R HA 0.517 4.857 4.340 -0.000 0.000 0.264 159 R C -1.698 174.618 176.300 0.027 0.000 1.380 159 R CA 0.587 56.707 56.100 0.034 0.000 0.952 159 R CB 0.593 30.906 30.300 0.023 0.000 1.428 159 R HN 0.301 nan 8.270 nan 0.000 0.371 160 A N 1.881 124.721 122.820 0.034 0.000 2.822 160 A HA 0.504 4.824 4.320 -0.000 0.000 0.208 160 A C -0.755 176.844 177.584 0.025 0.000 1.653 160 A CA 0.328 52.381 52.037 0.025 0.000 1.521 160 A CB 0.318 19.339 19.000 0.034 0.000 1.031 160 A HN 0.772 nan 8.150 nan 0.000 0.756 161 A N 0.392 123.225 122.820 0.021 0.000 3.208 161 A HA 0.565 4.885 4.320 -0.000 0.000 0.252 161 A C -0.467 177.132 177.584 0.025 0.000 1.225 161 A CA -0.130 51.917 52.037 0.017 0.000 0.980 161 A CB 0.103 19.133 19.000 0.050 0.000 1.414 161 A HN 0.544 nan 8.150 nan 0.000 0.721 162 R N 1.698 122.198 120.500 -0.001 0.000 2.343 162 R HA 0.607 4.947 4.340 -0.000 0.000 0.320 162 R C -0.886 175.406 176.300 -0.013 0.000 0.956 162 R CA -0.335 55.775 56.100 0.016 0.000 0.836 162 R CB 0.652 30.961 30.300 0.016 0.000 1.151 162 R HN 0.702 nan 8.270 nan 0.000 0.450 163 N N 1.808 120.525 118.700 0.030 0.000 3.229 163 N HA 0.225 4.965 4.740 -0.000 0.000 0.315 163 N C 0.155 175.711 175.510 0.076 0.000 1.520 163 N CA -0.575 52.484 53.050 0.014 0.000 0.769 163 N CB 1.559 40.049 38.487 0.005 0.000 1.766 163 N HN 0.162 nan 8.380 nan 0.000 0.618 164 V N 0.006 119.977 119.914 0.095 0.000 2.795 164 V HA 0.071 4.191 4.120 -0.000 0.000 0.243 164 V C 1.368 177.545 176.094 0.139 0.000 1.069 164 V CA 1.144 63.504 62.300 0.100 0.000 1.089 164 V CB 0.149 32.018 31.823 0.077 0.000 0.756 164 V HN 0.591 nan 8.190 nan 0.000 0.471 165 S N -2.204 113.629 115.700 0.221 0.000 2.549 165 S HA 0.132 4.602 4.470 -0.000 0.000 0.225 165 S C 0.751 175.504 174.600 0.254 0.000 1.039 165 S CA -0.456 57.866 58.200 0.205 0.000 0.942 165 S CB 0.265 63.569 63.200 0.173 0.000 0.881 165 S HN 0.530 nan 8.310 nan 0.000 0.503 166 W N 3.049 124.372 121.300 0.038 0.000 1.457 166 W HA 0.285 4.945 4.660 -0.000 0.000 0.588 166 W C 1.146 177.718 176.519 0.089 0.000 1.238 166 W CA -0.263 57.109 57.345 0.044 0.000 1.241 166 W CB -1.186 28.289 29.460 0.024 0.000 2.901 166 W HN -0.029 nan 8.180 nan 0.000 0.749 167 V N -0.418 119.724 119.914 0.380 0.000 3.170 167 V HA 0.602 4.722 4.120 -0.000 0.000 0.309 167 V C 0.024 176.263 176.094 0.242 0.000 1.071 167 V CA -0.951 61.488 62.300 0.232 0.000 1.063 167 V CB 0.787 32.619 31.823 0.015 0.000 1.123 167 V HN 0.282 nan 8.190 nan 0.000 0.464 168 S N -0.114 115.762 115.700 0.293 0.000 2.786 168 S HA 0.772 5.242 4.470 -0.000 0.000 0.307 168 S C 0.058 174.753 174.600 0.158 0.000 1.121 168 S CA 0.100 58.461 58.200 0.268 0.000 0.975 168 S CB 1.841 65.247 63.200 0.344 0.000 1.220 168 S HN 1.422 nan 8.310 nan 0.000 0.550 169 V N 0.507 120.506 119.914 0.141 0.000 3.041 169 V HA 0.227 4.347 4.120 -0.000 0.000 0.243 169 V C -1.049 175.107 176.094 0.104 0.000 1.684 169 V CA 0.324 62.684 62.300 0.099 0.000 1.063 169 V CB -0.382 31.486 31.823 0.075 0.000 0.978 169 V HN 0.832 nan 8.190 nan 0.000 0.413 170 L N 3.475 124.771 121.223 0.122 0.000 2.927 170 L HA 0.242 4.582 4.340 -0.000 0.000 0.292 170 L C -2.058 174.877 176.870 0.108 0.000 1.088 170 L CA 0.267 55.175 54.840 0.115 0.000 0.969 170 L CB -1.613 40.532 42.059 0.143 0.000 1.399 170 L HN 0.279 nan 8.230 nan 0.000 0.458 171 P HA 0.574 nan 4.420 nan 0.000 0.298 171 P C -0.387 176.950 177.300 0.062 0.000 1.341 171 P CA -0.724 62.420 63.100 0.074 0.000 0.988 171 P CB 2.962 34.700 31.700 0.065 0.000 1.265 172 V N -0.071 119.880 119.914 0.061 0.000 3.623 172 V HA 0.278 4.398 4.120 -0.000 0.000 0.283 172 V C 1.028 177.151 176.094 0.048 0.000 1.643 172 V CA 0.405 62.736 62.300 0.051 0.000 1.121 172 V CB -0.249 31.606 31.823 0.054 0.000 0.933 172 V HN 0.797 nan 8.190 nan 0.000 0.420 173 A N -0.137 122.714 122.820 0.052 0.000 3.172 173 A HA -0.106 4.214 4.320 -0.000 0.000 0.263 173 A C 1.023 178.637 177.584 0.049 0.000 1.215 173 A CA 1.491 53.557 52.037 0.048 0.000 1.065 173 A CB -1.737 17.287 19.000 0.040 0.000 1.148 173 A HN 1.353 nan 8.150 nan 0.000 0.904 174 G N -1.866 106.966 108.800 0.055 0.000 3.122 174 G HA2 0.787 4.747 3.960 -0.000 0.000 0.180 174 G HA3 0.787 4.747 3.960 -0.000 0.000 0.180 174 G C 0.185 175.122 174.900 0.062 0.000 1.279 174 G CA 0.391 45.524 45.100 0.054 0.000 0.987 174 G HN 1.729 nan 8.290 nan 0.000 0.589 175 V N -1.971 117.980 119.914 0.062 0.000 2.966 175 V HA 0.786 4.906 4.120 -0.000 0.000 0.317 175 V C -0.417 175.729 176.094 0.088 0.000 1.070 175 V CA -1.023 61.318 62.300 0.067 0.000 1.008 175 V CB 1.569 33.424 31.823 0.054 0.000 1.070 175 V HN 0.854 nan 8.190 nan 0.000 0.457 176 N N 0.832 119.590 118.700 0.097 0.000 2.648 176 N HA 0.294 5.034 4.740 -0.000 0.000 0.272 176 N C 0.109 175.697 175.510 0.130 0.000 1.118 176 N CA -0.512 52.620 53.050 0.136 0.000 0.973 176 N CB 2.213 40.811 38.487 0.186 0.000 1.565 176 N HN 0.488 nan 8.380 nan 0.000 0.542 177 V N 2.940 122.936 119.914 0.137 0.000 2.469 177 V HA -0.246 3.874 4.120 -0.000 0.000 0.251 177 V C 1.862 178.040 176.094 0.140 0.000 1.064 177 V CA 1.497 63.866 62.300 0.115 0.000 1.066 177 V CB -0.908 30.986 31.823 0.118 0.000 0.667 177 V HN 0.762 nan 8.190 nan 0.000 0.461 178 Y N 2.359 122.700 120.300 0.068 0.000 2.365 178 Y HA -0.209 4.341 4.550 -0.000 0.000 0.287 178 Y C 0.586 176.505 175.900 0.032 0.000 1.162 178 Y CA 1.556 59.689 58.100 0.055 0.000 1.260 178 Y CB -0.317 38.179 38.460 0.060 0.000 0.976 178 Y HN 0.487 nan 8.280 nan 0.000 0.548 179 D N -0.272 120.070 120.400 -0.096 0.000 2.879 179 D HA 0.193 4.833 4.640 -0.000 0.000 0.351 179 D C 0.490 176.759 176.300 -0.051 0.000 1.239 179 D CA 0.222 54.120 54.000 -0.171 0.000 0.771 179 D CB -0.422 40.325 40.800 -0.087 0.000 1.176 179 D HN 0.483 nan 8.370 nan 0.000 0.496 180 I N -3.292 117.248 120.570 -0.049 0.000 4.147 180 I HA 0.391 4.561 4.170 -0.000 0.000 0.329 180 I C 0.356 176.456 176.117 -0.029 0.000 1.424 180 I CA -0.183 61.108 61.300 -0.014 0.000 1.127 180 I CB 0.603 38.609 38.000 0.010 0.000 1.128 180 I HN 0.125 nan 8.210 nan 0.000 0.417 181 L N -0.253 120.930 121.223 -0.068 0.000 3.617 181 L HA 0.331 4.671 4.340 -0.000 0.000 0.336 181 L C 2.101 178.898 176.870 -0.121 0.000 1.141 181 L CA 0.041 54.840 54.840 -0.068 0.000 1.225 181 L CB -0.010 42.015 42.059 -0.057 0.000 1.725 181 L HN -0.013 nan 8.230 nan 0.000 0.621 182 R N 0.408 120.783 120.500 -0.207 0.000 2.112 182 R HA -0.103 4.237 4.340 -0.000 0.000 0.242 182 R C 0.072 176.096 176.300 -0.460 0.000 1.137 182 R CA 1.216 57.082 56.100 -0.391 0.000 0.944 182 R CB -0.645 29.313 30.300 -0.570 0.000 0.857 182 R HN 0.367 nan 8.270 nan 0.000 0.435 183 H N 0.686 119.716 119.070 -0.066 0.000 2.683 183 H HA 0.068 4.624 4.556 -0.000 0.000 0.270 183 H C 0.369 175.671 175.328 -0.044 0.000 1.201 183 H CA -0.785 55.233 56.048 -0.050 0.000 1.277 183 H CB 1.121 30.860 29.762 -0.039 0.000 1.400 183 H HN 0.082 nan 8.280 nan 0.000 0.504 184 D N 2.093 122.517 120.400 0.040 0.000 2.382 184 D HA -0.233 4.407 4.640 -0.000 0.000 0.194 184 D C 0.298 176.602 176.300 0.008 0.000 1.026 184 D CA 1.533 55.537 54.000 0.007 0.000 0.913 184 D CB 0.392 41.186 40.800 -0.010 0.000 0.894 184 D HN 0.216 nan 8.370 nan 0.000 0.453 185 R N -0.168 120.342 120.500 0.017 0.000 2.247 185 R HA 0.377 4.717 4.340 -0.000 0.000 0.329 185 R C -0.740 175.572 176.300 0.019 0.000 1.014 185 R CA -0.397 55.706 56.100 0.004 0.000 0.907 185 R CB 0.503 30.795 30.300 -0.015 0.000 1.146 185 R HN 0.080 nan 8.270 nan 0.000 0.499 186 L N 3.806 125.041 121.223 0.020 0.000 2.456 186 L HA 0.205 4.545 4.340 -0.000 0.000 0.277 186 L C 0.022 176.907 176.870 0.025 0.000 1.124 186 L CA -0.454 54.403 54.840 0.028 0.000 0.880 186 L CB 0.052 42.125 42.059 0.023 0.000 1.192 186 L HN 0.262 nan 8.230 nan 0.000 0.463 187 V N 2.075 122.006 119.914 0.029 0.000 2.385 187 V HA 0.336 4.456 4.120 -0.000 0.000 0.277 187 V C 0.727 176.844 176.094 0.039 0.000 1.012 187 V CA -0.627 61.691 62.300 0.030 0.000 0.832 187 V CB 1.096 32.933 31.823 0.023 0.000 1.028 187 V HN 0.488 nan 8.190 nan 0.000 0.436 188 I N 2.738 123.333 120.570 0.042 0.000 2.330 188 I HA 0.100 4.270 4.170 -0.000 0.000 0.229 188 I C 0.879 177.026 176.117 0.051 0.000 1.063 188 I CA 1.194 62.522 61.300 0.046 0.000 1.367 188 I CB -0.993 37.033 38.000 0.043 0.000 1.158 188 I HN 1.100 nan 8.210 nan 0.000 0.411 189 D N 1.118 121.547 120.400 0.048 0.000 4.323 189 D HA -0.036 4.604 4.640 -0.000 0.000 0.228 189 D C 0.020 176.353 176.300 0.055 0.000 1.011 189 D CA 0.864 54.894 54.000 0.051 0.000 1.233 189 D CB -0.766 40.069 40.800 0.057 0.000 0.738 189 D HN 0.559 nan 8.370 nan 0.000 0.375 190 A N 2.428 125.277 122.820 0.050 0.000 2.606 190 A HA 0.733 5.053 4.320 -0.000 0.000 0.230 190 A C 1.744 179.354 177.584 0.044 0.000 1.279 190 A CA 0.693 52.760 52.037 0.050 0.000 1.010 190 A CB 0.105 19.134 19.000 0.047 0.000 1.271 190 A HN 2.122 nan 8.150 nan 0.000 0.584 191 A N -1.503 121.341 122.820 0.041 0.000 2.945 191 A HA -0.060 4.260 4.320 -0.000 0.000 0.263 191 A C 1.527 179.130 177.584 0.031 0.000 1.293 191 A CA 2.252 54.311 52.037 0.036 0.000 0.944 191 A CB -1.822 17.202 19.000 0.041 0.000 1.093 191 A HN 2.102 nan 8.150 nan 0.000 0.786 192 A N -2.896 119.942 122.820 0.031 0.000 1.937 192 A HA 0.617 4.937 4.320 -0.000 0.000 0.198 192 A C 0.572 178.172 177.584 0.027 0.000 1.635 192 A CA 1.165 53.218 52.037 0.027 0.000 1.111 192 A CB 0.544 19.560 19.000 0.026 0.000 1.165 192 A HN 1.049 nan 8.150 nan 0.000 0.460 193 L N 1.525 122.767 121.223 0.031 0.000 2.745 193 L HA 0.313 4.653 4.340 -0.000 0.000 0.296 193 L C 0.076 176.966 176.870 0.033 0.000 1.362 193 L CA -0.002 54.856 54.840 0.031 0.000 0.724 193 L CB 0.742 42.821 42.059 0.033 0.000 1.069 193 L HN 0.300 nan 8.230 nan 0.000 0.535 194 E N 0.835 121.054 120.200 0.032 0.000 4.521 194 E HA 0.058 4.408 4.350 -0.000 0.000 0.562 194 E C 1.536 178.154 176.600 0.030 0.000 1.127 194 E CA 0.407 56.826 56.400 0.033 0.000 3.733 194 E CB 0.341 30.059 29.700 0.031 0.000 1.950 194 E HN 0.445 nan 8.360 nan 0.000 0.434 195 I N -0.381 120.206 120.570 0.027 0.000 3.294 195 I HA -0.043 4.127 4.170 -0.000 0.000 0.287 195 I C 0.620 176.750 176.117 0.022 0.000 1.328 195 I CA -0.228 61.086 61.300 0.024 0.000 1.375 195 I CB -1.017 36.996 38.000 0.022 0.000 1.045 195 I HN 0.011 nan 8.210 nan 0.000 0.522 196 V N 0.464 120.391 119.914 0.022 0.000 2.583 196 V HA -0.095 4.025 4.120 -0.000 0.000 0.302 196 V C 1.550 177.656 176.094 0.019 0.000 1.033 196 V CA 0.401 62.713 62.300 0.020 0.000 1.194 196 V CB 0.193 32.028 31.823 0.021 0.000 0.879 196 V HN 0.498 nan 8.190 nan 0.000 0.482 197 E N 2.864 123.074 120.200 0.016 0.000 2.331 197 E HA -0.134 4.216 4.350 -0.000 0.000 0.199 197 E C 1.064 177.673 176.600 0.016 0.000 1.008 197 E CA 1.334 57.743 56.400 0.015 0.000 0.843 197 E CB 0.045 29.753 29.700 0.012 0.000 0.761 197 E HN 0.954 nan 8.360 nan 0.000 0.507 198 E N 0.000 120.210 120.200 0.017 0.000 2.725 198 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 198 E CA 0.000 56.410 56.400 0.017 0.000 0.976 198 E CB 0.000 29.710 29.700 0.017 0.000 0.812 198 E HN 0.000 nan 8.360 nan 0.000 0.440