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 1vou_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 -0.833 118.969 119.800 0.004 0.000 3.135 3 Q HA -0.170 4.170 4.340 0.000 0.000 0.048 3 Q C -0.514 175.491 176.000 0.008 0.000 1.656 3 Q CA 1.467 57.274 55.803 0.006 0.000 0.292 3 Q CB -1.421 27.321 28.738 0.007 0.000 0.586 3 Q HN 1.577 nan 8.270 nan 0.000 0.322 4 I N -0.599 119.977 120.570 0.009 0.000 2.488 4 I HA 0.778 4.948 4.170 0.000 0.000 0.299 4 I C 0.330 176.459 176.117 0.020 0.000 0.984 4 I CA -0.674 60.633 61.300 0.012 0.000 1.250 4 I CB 1.888 39.893 38.000 0.009 0.000 1.389 4 I HN 0.641 nan 8.210 nan 0.000 0.488 5 N N 2.810 121.526 118.700 0.027 0.000 3.227 5 N HA 0.730 5.470 4.740 0.000 0.000 0.241 5 N C -2.045 173.501 175.510 0.060 0.000 1.480 5 N CA -0.550 52.525 53.050 0.042 0.000 0.886 5 N CB 2.290 40.797 38.487 0.033 0.000 1.406 5 N HN 0.701 nan 8.380 nan 0.000 0.514 6 V N 1.229 121.195 119.914 0.087 0.000 3.204 6 V HA 0.633 4.753 4.120 0.000 0.000 0.298 6 V C -1.277 174.863 176.094 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 33.515 31.823 0.262 0.000 1.095 6 V HN 0.801 nan 8.190 nan 0.000 0.442 7 I N 4.262 124.823 120.570 -0.015 0.000 7.863 7 I HA -0.028 4.142 4.170 0.000 0.000 0.126 7 I C 0.810 176.895 176.117 -0.053 0.000 1.842 7 I CA 1.705 62.939 61.300 -0.109 0.000 2.048 7 I CB -1.792 36.115 38.000 -0.156 0.000 3.719 7 I HN 1.673 nan 8.210 nan 0.000 0.172 8 G N 4.669 113.406 108.800 -0.105 0.000 2.539 8 G HA2 -0.133 3.827 3.960 0.000 0.000 0.230 8 G HA3 -0.133 3.827 3.960 0.000 0.000 0.230 8 G C -0.027 174.828 174.900 -0.075 0.000 1.758 8 G CA 0.227 45.280 45.100 -0.077 0.000 1.433 8 G HN 0.632 nan 8.290 nan 0.000 0.494 9 Q N 0.140 119.921 119.800 -0.033 0.000 3.317 9 Q HA 0.602 4.942 4.340 0.000 0.000 0.322 9 Q C -0.435 175.559 176.000 -0.010 0.000 0.945 9 Q CA -0.499 55.289 55.803 -0.026 0.000 0.793 9 Q CB 0.650 29.378 28.738 -0.015 0.000 2.225 9 Q HN 0.753 nan 8.270 nan 0.000 0.392 10 N N -0.954 117.744 118.700 -0.004 0.000 2.905 10 N HA 0.463 5.203 4.740 0.000 0.000 0.255 10 N C -1.313 174.199 175.510 0.003 0.000 1.199 10 N CA 0.074 53.126 53.050 0.003 0.000 0.911 10 N CB 0.982 39.470 38.487 0.002 0.000 1.550 10 N HN 0.660 nan 8.380 nan 0.000 0.599 11 G N 0.768 109.572 108.800 0.007 0.000 2.494 11 G HA2 0.770 4.730 3.960 0.000 0.000 0.308 11 G HA3 0.770 4.730 3.960 0.000 0.000 0.308 11 G C -1.006 173.899 174.900 0.009 0.000 1.263 11 G CA -0.125 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 -1.378 107.427 108.800 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 -0.490 174.414 174.900 0.007 0.000 1.697 12 G CA 0.457 45.562 45.100 0.009 0.000 0.916 12 G HN 1.094 nan 8.290 nan 0.000 0.725 13 R N 0.161 120.666 120.500 0.008 0.000 2.366 13 R HA 0.120 4.460 4.340 0.000 0.000 0.223 13 R C 1.068 177.372 176.300 0.007 0.000 0.861 13 R CA 0.833 56.937 56.100 0.007 0.000 1.226 13 R CB 0.031 30.335 30.300 0.006 0.000 1.693 13 R HN 0.905 nan 8.270 nan 0.000 0.451 14 T N -0.785 113.775 114.554 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 -0.176 61.930 62.100 0.010 0.000 1.071 14 T CB 1.642 70.517 68.868 0.012 0.000 0.985 14 T HN 0.201 nan 8.240 nan 0.000 0.537 15 I N -0.734 119.841 120.570 0.009 0.000 3.121 15 I HA 0.352 4.522 4.170 0.000 0.000 0.274 15 I C 0.021 176.143 176.117 0.008 0.000 1.011 15 I CA 0.840 62.144 61.300 0.008 0.000 1.782 15 I CB -0.389 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 0.715 120.920 120.200 0.007 0.000 6.260 16 E HA -0.244 4.106 4.350 0.000 0.000 0.174 16 E C -0.367 176.236 176.600 0.006 0.000 1.475 16 E CA 1.640 58.044 56.400 0.007 0.000 2.515 16 E CB -0.934 28.771 29.700 0.008 0.000 1.897 16 E HN 0.587 nan 8.360 nan 0.000 0.457 17 L N -2.192 119.034 121.223 0.005 0.000 3.339 17 L HA -0.188 4.152 4.340 0.000 0.000 0.610 17 L C -1.868 175.004 176.870 0.003 0.000 1.015 17 L CA 0.283 55.125 54.840 0.004 0.000 1.223 17 L CB -1.435 40.628 42.059 0.006 0.000 1.327 17 L HN 0.439 nan 8.230 nan 0.000 0.716 18 P HA 0.377 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 0.776 32.475 31.700 -0.000 0.000 0.923 19 L N 1.782 123.004 121.223 -0.001 0.000 2.408 19 L HA 0.262 4.602 4.340 0.000 0.000 0.260 19 L C -2.360 174.509 176.870 -0.002 0.000 1.305 19 L CA -1.120 53.719 54.840 -0.001 0.000 0.850 19 L CB 0.859 42.918 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 -0.135 62.963 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 -0.993 119.204 120.200 -0.004 0.000 2.013 21 E HA -0.105 4.245 4.350 0.000 0.000 0.202 21 E C 1.214 177.811 176.600 -0.006 0.000 1.018 21 E CA 1.748 58.145 56.400 -0.005 0.000 0.834 21 E CB -0.431 29.266 29.700 -0.005 0.000 0.770 21 E HN 0.173 nan 8.360 nan 0.000 0.459 22 V N -0.953 118.957 119.914 -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 0.444 nan 8.190 nan 0.000 0.643 23 N N 1.418 120.113 118.700 -0.008 0.000 2.629 23 N HA -0.134 4.606 4.740 0.000 0.000 0.278 23 N C -0.690 174.815 175.510 -0.009 0.000 1.102 23 N CA 1.153 54.198 53.050 -0.008 0.000 0.759 23 N CB -0.913 37.570 38.487 -0.007 0.000 0.911 23 N HN 0.655 nan 8.380 nan 0.000 0.553 24 S N -0.024 115.669 115.700 -0.010 0.000 2.548 24 S HA 0.845 5.315 4.470 0.000 0.000 0.286 24 S C 0.498 175.090 174.600 -0.013 0.000 1.098 24 S CA -0.061 58.133 58.200 -0.010 0.000 0.930 24 S CB 2.169 65.363 63.200 -0.009 0.000 1.070 24 S HN 0.874 nan 8.310 nan 0.000 0.480 25 G N 0.471 109.266 108.800 -0.010 0.000 2.565 25 G HA2 0.025 3.985 3.960 0.000 0.000 0.229 25 G HA3 0.025 3.985 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 -0.499 44.594 45.100 -0.011 0.000 1.055 25 G HN 0.785 nan 8.290 nan 0.000 0.604 26 V N 1.551 121.470 119.914 0.007 0.000 2.872 26 V HA 0.360 4.480 4.120 0.000 0.000 0.367 26 V C 0.071 176.175 176.094 0.017 0.000 1.343 26 V CA -0.384 61.924 62.300 0.013 0.000 1.219 26 V CB 0.813 32.637 31.823 0.001 0.000 1.308 26 V HN 0.475 nan 8.190 nan 0.000 0.610 27 L N 0.856 122.100 121.223 0.035 0.000 2.502 27 L HA 0.428 4.768 4.340 0.000 0.000 0.249 27 L C 0.604 177.540 176.870 0.110 0.000 1.446 27 L CA 0.469 55.334 54.840 0.042 0.000 0.887 27 L CB 0.070 42.142 42.059 0.022 0.000 1.126 27 L HN 0.446 nan 8.230 nan 0.000 0.509 28 H N -0.394 118.671 119.070 -0.008 0.000 3.058 28 H HA 0.146 4.702 4.556 0.000 0.000 0.258 28 H C 0.432 175.765 175.328 0.008 0.000 1.015 28 H CA 0.202 56.252 56.048 0.003 0.000 1.210 28 H CB 1.180 30.940 29.762 -0.005 0.000 1.481 28 H HN 0.395 nan 8.280 nan 0.000 0.492 29 E N 0.746 120.957 120.200 0.019 0.000 2.494 29 E HA 0.002 4.352 4.350 0.000 0.000 0.193 29 E C 0.693 177.314 176.600 0.034 0.000 1.074 29 E CA 0.025 56.391 56.400 -0.057 0.000 0.867 29 E CB 1.176 30.821 29.700 -0.092 0.000 0.924 29 E HN 0.123 nan 8.360 nan 0.000 0.502 30 V N 0.386 120.351 119.914 0.085 0.000 2.988 30 V HA 0.134 4.254 4.120 0.000 0.000 0.356 30 V C -0.106 176.104 176.094 0.193 0.000 1.380 30 V CA -0.053 62.335 62.300 0.147 0.000 1.184 30 V CB 0.599 32.466 31.823 0.074 0.000 1.204 30 V HN 0.074 nan 8.190 nan 0.000 0.530 31 V N -0.190 119.833 119.914 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 0.796 63.210 62.300 0.190 0.000 1.149 31 V CB 0.348 32.349 31.823 0.296 0.000 1.106 31 V HN 0.548 nan 8.190 nan 0.000 0.526 32 T N -2.565 112.076 114.554 0.145 0.000 3.266 32 T HA -0.029 4.321 4.350 0.000 0.000 0.264 32 T C 0.812 175.636 174.700 0.205 0.000 0.839 32 T CA -0.129 62.049 62.100 0.129 0.000 0.828 32 T CB 0.006 68.897 68.868 0.039 0.000 1.255 32 T HN 0.460 nan 8.240 nan 0.000 0.652 33 W N 2.887 124.214 121.300 0.046 0.000 2.436 33 W HA 0.086 4.746 4.660 0.000 0.000 0.284 33 W C 1.925 178.467 176.519 0.039 0.000 1.225 33 W CA 0.904 58.298 57.345 0.081 0.000 1.271 33 W CB 0.082 29.577 29.460 0.058 0.000 1.114 33 W HN 0.060 nan 8.180 nan 0.000 0.559 34 Q N 0.190 120.111 119.800 0.202 0.000 2.234 34 Q HA -0.073 4.267 4.340 0.000 0.000 0.206 34 Q C 0.703 176.612 176.000 -0.151 0.000 0.980 34 Q CA 1.180 57.004 55.803 0.034 0.000 0.869 34 Q CB -0.440 28.366 28.738 0.113 0.000 0.912 34 Q HN 0.379 nan 8.270 nan 0.000 0.436 35 L N -0.751 120.403 121.223 -0.117 0.000 2.784 35 L HA 0.460 4.800 4.340 0.000 0.000 0.241 35 L C 0.369 177.042 176.870 -0.329 0.000 1.352 35 L CA -0.168 54.533 54.840 -0.230 0.000 0.911 35 L CB 0.680 42.662 42.059 -0.128 0.000 1.227 35 L HN -0.078 nan 8.230 nan 0.000 0.501 36 A N -0.355 122.243 122.820 -0.370 0.000 2.249 36 A HA 0.046 4.366 4.320 0.000 0.000 0.157 36 A C 1.160 178.507 177.584 -0.395 0.000 1.879 36 A CA 0.592 52.483 52.037 -0.243 0.000 1.424 36 A CB 0.194 19.316 19.000 0.203 0.000 1.616 36 A HN 0.334 nan 8.150 nan 0.000 0.377 37 S N -0.669 114.610 115.700 -0.702 0.000 2.602 37 S HA 0.547 5.017 4.470 0.000 0.000 0.240 37 S C 0.251 174.534 174.600 -0.530 0.000 0.992 37 S CA 0.223 57.968 58.200 -0.757 0.000 0.971 37 S CB -0.005 62.264 63.200 -1.553 0.000 0.855 37 S HN 0.490 nan 8.310 nan 0.000 0.481 38 R N 0.214 120.446 120.500 -0.446 0.000 2.937 38 R HA 0.326 4.666 4.340 0.000 0.000 0.195 38 R C -1.474 174.609 176.300 -0.361 0.000 1.522 38 R CA 0.011 55.903 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 1.079 121.345 120.500 -0.389 0.000 2.633 39 R HA 0.321 4.661 4.340 0.000 0.000 0.255 39 R C -1.679 174.395 176.300 -0.377 0.000 1.106 39 R CA -0.674 55.144 56.100 -0.471 0.000 0.959 39 R CB 1.064 30.850 30.300 -0.857 0.000 1.259 39 R HN 0.243 nan 8.270 nan 0.000 0.453 40 R N 2.395 122.752 120.500 -0.238 0.000 2.287 40 R HA 0.390 4.730 4.340 0.000 0.000 0.327 40 R C -0.185 176.104 176.300 -0.019 0.000 1.109 40 R CA -0.226 55.809 56.100 -0.109 0.000 1.013 40 R CB 1.280 31.535 30.300 -0.075 0.000 1.126 40 R HN 0.780 nan 8.270 nan 0.000 0.503 41 G N -0.042 108.810 108.800 0.086 0.000 2.476 41 G HA2 0.243 4.203 3.960 0.000 0.000 0.269 41 G HA3 0.243 4.203 3.960 0.000 0.000 0.269 41 G C 0.624 175.570 174.900 0.076 0.000 1.195 41 G CA 0.160 45.379 45.100 0.199 0.000 0.843 41 G HN 0.501 nan 8.290 nan 0.000 0.545 42 T N -0.754 113.832 114.554 0.055 0.000 3.647 42 T HA 0.445 4.795 4.350 0.000 0.000 0.301 42 T C 1.169 175.872 174.700 0.006 0.000 0.876 42 T CA 1.795 63.907 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 2.526 nan 8.240 nan 0.000 0.547 43 A N 0.849 123.675 122.820 0.011 0.000 6.343 43 A HA -0.134 4.186 4.320 0.000 0.000 0.266 43 A C 1.291 178.869 177.584 -0.011 0.000 2.062 43 A CA 1.210 53.245 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 1.036 nan 8.150 nan 0.000 0.380 44 S N -0.115 115.574 115.700 -0.019 0.000 2.522 44 S HA 0.294 4.764 4.470 0.000 0.000 0.227 44 S C 0.636 175.223 174.600 -0.023 0.000 0.986 44 S CA 1.350 59.539 58.200 -0.018 0.000 0.929 44 S CB -0.441 62.747 63.200 -0.020 0.000 0.769 44 S HN 1.979 nan 8.310 nan 0.000 0.529 45 T N 2.148 116.684 114.554 -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 0.466 62.546 62.100 -0.034 0.000 2.936 45 T CB -0.723 68.131 68.868 -0.022 0.000 1.770 45 T HN 0.459 nan 8.240 nan 0.000 0.456 46 R N 1.550 122.017 120.500 -0.055 0.000 2.523 46 R HA 0.607 4.947 4.340 0.000 0.000 0.278 46 R C 0.200 176.450 176.300 -0.083 0.000 1.150 46 R CA -0.037 56.031 56.100 -0.053 0.000 0.987 46 R CB 1.172 31.443 30.300 -0.049 0.000 1.232 46 R HN 0.409 nan 8.270 nan 0.000 0.424 47 T N 1.583 116.107 114.554 -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 0.107 68.947 68.868 -0.047 0.000 1.250 47 T HN 0.352 nan 8.240 nan 0.000 0.686 48 R N 1.412 121.919 120.500 0.012 0.000 2.623 48 R HA 0.526 4.866 4.340 0.000 0.000 0.271 48 R C 1.010 177.329 176.300 0.033 0.000 1.043 48 R CA 0.396 56.508 56.100 0.020 0.000 1.083 48 R CB 0.387 30.690 30.300 0.006 0.000 0.974 48 R HN 0.286 nan 8.270 nan 0.000 0.436 49 A N 2.574 125.416 122.820 0.036 0.000 2.348 49 A HA -0.020 4.300 4.320 0.000 0.000 0.224 49 A C 0.583 178.177 177.584 0.017 0.000 1.227 49 A CA 0.140 52.199 52.037 0.037 0.000 0.885 49 A CB 0.165 19.190 19.000 0.041 0.000 0.933 49 A HN 0.815 nan 8.150 nan 0.000 0.506 50 Q N -1.121 118.684 119.800 0.008 0.000 2.303 50 Q HA 0.313 4.653 4.340 0.000 0.000 0.303 50 Q C 0.259 176.254 176.000 -0.008 0.000 0.831 50 Q CA 0.091 55.891 55.803 -0.004 0.000 1.066 50 Q CB -0.445 28.291 28.738 -0.003 0.000 1.354 50 Q HN 0.073 nan 8.270 nan 0.000 0.394 51 V N 0.070 119.980 119.914 -0.007 0.000 2.469 51 V HA -0.280 3.840 4.120 0.000 0.000 0.251 51 V C 2.084 178.167 176.094 -0.017 0.000 1.064 51 V CA 2.676 64.971 62.300 -0.009 0.000 1.066 51 V CB 0.290 32.109 31.823 -0.008 0.000 0.667 51 V HN 0.709 nan 8.190 nan 0.000 0.461 52 S N -0.161 115.524 115.700 -0.026 0.000 2.365 52 S HA -0.246 4.224 4.470 0.000 0.000 0.225 52 S C 1.165 175.743 174.600 -0.036 0.000 1.039 52 S CA 1.739 59.916 58.200 -0.039 0.000 1.033 52 S CB -0.399 62.763 63.200 -0.064 0.000 0.887 52 S HN 0.817 nan 8.310 nan 0.000 0.447 53 K N 0.905 121.287 120.400 -0.030 0.000 5.829 53 K HA -0.116 4.204 4.320 0.000 0.000 0.459 53 K C -0.486 176.096 176.600 -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 0.468 nan 8.250 nan 0.000 0.385 54 T N 0.977 115.511 114.554 -0.033 0.000 2.654 54 T HA 0.790 5.140 4.350 0.000 0.000 0.289 54 T C 0.543 175.230 174.700 -0.023 0.000 1.062 54 T CA -0.181 61.899 62.100 -0.034 0.000 1.041 54 T CB 0.893 69.727 68.868 -0.058 0.000 1.417 54 T HN 0.636 nan 8.240 nan 0.000 0.510 55 G N 0.492 109.281 108.800 -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 -0.470 174.429 174.900 -0.002 0.000 1.337 55 G CA -0.029 45.068 45.100 -0.006 0.000 1.030 55 G HN 0.782 nan 8.290 nan 0.000 0.534 56 R N -1.817 118.687 120.500 0.007 0.000 3.150 56 R HA 0.618 4.958 4.340 0.000 0.000 0.236 56 R C -0.222 176.094 176.300 0.027 0.000 1.469 56 R CA -0.905 55.204 56.100 0.014 0.000 1.045 56 R CB 0.461 30.767 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 -0.709 175.936 176.600 0.075 0.000 2.059 57 K CA 0.787 57.098 56.287 0.041 0.000 1.442 57 K CB -0.658 31.857 32.500 0.024 0.000 2.678 57 K HN 0.562 nan 8.250 nan 0.000 0.259 58 M N -2.181 117.474 119.600 0.091 0.000 3.643 58 M HA 0.304 4.784 4.480 0.000 0.000 0.321 58 M C -0.711 175.681 176.300 0.153 0.000 1.394 58 M CA -0.544 54.861 55.300 0.176 0.000 0.893 58 M CB 0.665 33.405 32.600 0.233 0.000 1.901 58 M HN 0.497 nan 8.290 nan 0.000 0.513 59 Y N -0.045 120.247 120.300 -0.014 0.000 2.837 59 Y HA 0.437 4.987 4.550 0.000 0.000 0.498 59 Y C 1.358 177.185 175.900 -0.121 0.000 1.430 59 Y CA 1.110 59.138 58.100 -0.120 0.000 2.159 59 Y CB -0.177 38.103 38.460 -0.300 0.000 1.806 59 Y HN 0.649 nan 8.280 nan 0.000 0.672 60 G N 0.315 109.152 108.800 0.063 0.000 2.915 60 G HA2 0.213 4.173 3.960 0.000 0.000 0.298 60 G HA3 0.213 4.173 3.960 0.000 0.000 0.298 60 G C 0.364 175.256 174.900 -0.013 0.000 0.837 60 G CA -0.345 44.760 45.100 0.008 0.000 1.752 60 G HN 0.466 nan 8.290 nan 0.000 0.526 61 Q N 0.699 120.510 119.800 0.019 0.000 2.217 61 Q HA -0.125 4.215 4.340 0.000 0.000 0.209 61 Q C 1.082 177.108 176.000 0.043 0.000 0.988 61 Q CA 1.369 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 0.105 120.521 120.400 0.026 0.000 2.682 62 K HA 0.593 4.913 4.320 0.000 0.000 0.189 62 K C -0.392 176.217 176.600 0.015 0.000 1.062 62 K CA 0.133 56.434 56.287 0.023 0.000 0.997 62 K CB 0.946 33.458 32.500 0.021 0.000 1.405 62 K HN 0.162 nan 8.250 nan 0.000 0.588 63 G N -1.016 107.791 108.800 0.012 0.000 2.488 63 G HA2 0.352 4.312 3.960 0.000 0.000 0.301 63 G HA3 0.352 4.312 3.960 0.000 0.000 0.301 63 G C -0.003 174.903 174.900 0.010 0.000 1.339 63 G CA 0.111 45.217 45.100 0.010 0.000 0.803 63 G HN 0.074 nan 8.290 nan 0.000 0.482 64 T N -0.797 113.764 114.554 0.012 0.000 13.199 64 T HA -0.285 4.065 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 2.839 64.947 62.100 0.013 0.000 2.362 64 T CB -1.475 67.402 68.868 0.015 0.000 2.811 64 T HN 2.226 nan 8.240 nan 0.000 0.634 65 G N 1.440 110.246 108.800 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 -0.380 174.535 174.900 0.025 0.000 1.188 65 G CA 0.205 45.313 45.100 0.014 0.000 0.866 65 G HN 0.826 nan 8.290 nan 0.000 0.562 66 N N -0.167 118.551 118.700 0.028 0.000 2.568 66 N HA -0.247 4.493 4.740 0.000 0.000 0.277 66 N C 1.568 177.123 175.510 0.076 0.000 1.200 66 N CA 0.020 53.096 53.050 0.042 0.000 0.702 66 N CB -0.160 38.348 38.487 0.034 0.000 0.889 66 N HN 0.600 nan 8.380 nan 0.000 0.546 67 A N 2.394 125.269 122.820 0.091 0.000 1.851 67 A HA -0.109 4.211 4.320 0.000 0.000 0.216 67 A C 1.535 179.361 177.584 0.402 0.000 1.195 67 A CA 2.116 54.283 52.037 0.216 0.000 0.622 67 A CB -0.193 18.827 19.000 0.032 0.000 0.831 67 A HN 0.787 nan 8.150 nan 0.000 0.444 68 R N -1.417 119.219 120.500 0.227 0.000 3.336 68 R HA -0.183 4.157 4.340 0.000 0.000 0.260 68 R C -0.164 176.215 176.300 0.133 0.000 1.032 68 R CA 1.269 57.450 56.100 0.134 0.000 0.693 68 R CB -2.578 27.761 30.300 0.065 0.000 1.134 68 R HN 0.840 nan 8.270 nan 0.000 0.433 69 H N -0.798 118.296 119.070 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 0.647 56.727 56.048 0.052 0.000 1.514 69 H CB -0.101 29.705 29.762 0.073 0.000 1.208 69 H HN 0.410 nan 8.280 nan 0.000 0.549 70 G N 2.122 111.056 108.800 0.223 0.000 2.487 70 G HA2 -0.130 3.830 3.960 0.000 0.000 0.243 70 G HA3 -0.130 3.830 3.960 0.000 0.000 0.243 70 G C -0.360 174.585 174.900 0.075 0.000 0.918 70 G CA 0.946 46.117 45.100 0.118 0.000 1.260 70 G HN 1.138 nan 8.290 nan 0.000 0.408 71 D N -1.131 119.313 120.400 0.074 0.000 4.413 71 D HA -0.264 4.376 4.640 0.000 0.000 0.301 71 D C 0.117 176.415 176.300 -0.002 0.000 2.385 71 D CA 1.211 55.229 54.000 0.030 0.000 1.073 71 D CB -0.142 40.667 40.800 0.016 0.000 1.107 71 D HN 1.127 nan 8.370 nan 0.000 1.283 72 R N 0.004 120.482 120.500 -0.036 0.000 2.352 72 R HA 0.498 4.838 4.340 0.000 0.000 0.304 72 R C -0.725 175.552 176.300 -0.039 0.000 1.104 72 R CA -0.240 55.825 56.100 -0.060 0.000 0.991 72 R CB 0.680 30.887 30.300 -0.155 0.000 1.140 72 R HN 0.439 nan 8.270 nan 0.000 0.540 73 S N 3.202 118.894 115.700 -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 -0.292 57.907 58.200 -0.003 0.000 1.043 73 S CB 0.354 63.555 63.200 0.002 0.000 0.990 73 S HN 0.411 nan 8.310 nan 0.000 0.564 74 V N -0.486 119.437 119.914 0.015 0.000 2.864 74 V HA 0.728 4.848 4.120 0.000 0.000 0.314 74 V C -2.882 173.236 176.094 0.041 0.000 1.073 74 V CA -2.488 59.828 62.300 0.026 0.000 0.956 74 V CB 1.064 32.901 31.823 0.023 0.000 1.023 74 V HN -0.071 nan 8.190 nan 0.000 0.435 75 P HA 0.258 nan 4.420 nan 0.000 0.249 75 P C 0.361 177.691 177.300 0.051 0.000 1.686 75 P CA 0.485 63.614 63.100 0.049 0.000 0.873 75 P CB -0.004 31.724 31.700 0.047 0.000 1.828 76 T N -1.589 113.005 114.554 0.066 0.000 3.391 76 T HA 0.120 4.470 4.350 0.000 0.000 0.233 76 T C 0.348 175.107 174.700 0.099 0.000 0.960 76 T CA -0.220 61.915 62.100 0.058 0.000 1.342 76 T CB -0.682 68.210 68.868 0.041 0.000 1.124 76 T HN 0.042 nan 8.240 nan 0.000 0.396 77 F N 3.519 123.447 119.950 -0.037 0.000 2.612 77 F HA 0.204 4.731 4.527 0.000 0.000 0.389 77 F C 0.331 176.117 175.800 -0.024 0.000 1.055 77 F CA -0.409 57.568 58.000 -0.038 0.000 1.232 77 F CB 0.522 39.494 39.000 -0.046 0.000 1.044 77 F HN -0.086 nan 8.300 nan 0.000 0.560 78 V N 7.416 127.454 119.914 0.206 0.000 2.470 78 V HA 0.502 4.622 4.120 0.000 0.000 0.276 78 V C 0.466 176.759 176.094 0.331 0.000 1.040 78 V CA 0.932 63.336 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 0.090 4.050 3.960 0.000 0.000 0.177 79 G HA3 0.090 4.050 3.960 0.000 0.000 0.177 79 G C 0.190 175.127 174.900 0.062 0.000 1.017 79 G CA 0.011 45.197 45.100 0.142 0.000 0.750 79 G HN 1.439 nan 8.290 nan 0.000 0.506 80 G N -0.903 107.931 108.800 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 0.477 175.388 174.900 0.019 0.000 1.098 80 G CA 0.524 45.633 45.100 0.015 0.000 0.790 80 G HN 1.165 nan 8.290 nan 0.000 0.648 81 G N -1.834 106.974 108.800 0.015 0.000 3.135 81 G HA2 0.551 4.511 3.960 0.000 0.000 0.159 81 G HA3 0.551 4.511 3.960 0.000 0.000 0.159 81 G C 0.266 175.182 174.900 0.027 0.000 1.244 81 G CA 0.812 45.922 45.100 0.015 0.000 0.965 81 G HN 1.528 nan 8.290 nan 0.000 0.599 82 V N -4.249 115.683 119.914 0.030 0.000 3.432 82 V HA 0.636 4.756 4.120 0.000 0.000 0.290 82 V C 0.620 176.761 176.094 0.078 0.000 1.591 82 V CA 0.713 63.042 62.300 0.049 0.000 1.069 82 V CB -0.529 31.322 31.823 0.047 0.000 0.892 82 V HN 2.476 nan 8.190 nan 0.000 0.436 83 A N 1.071 123.933 122.820 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 0.312 52.415 52.037 0.111 0.000 0.038 83 A CB -1.805 17.254 19.000 0.098 0.000 3.966 83 A HN 2.347 nan 8.150 nan 0.000 0.547 84 F N 0.091 120.038 119.950 -0.004 0.000 2.117 84 F HA 0.311 4.838 4.527 0.000 0.000 0.487 84 F C 0.765 176.562 175.800 -0.005 0.000 1.253 84 F CA 2.156 60.153 58.000 -0.005 0.000 1.564 84 F CB -0.781 38.216 39.000 -0.005 0.000 2.518 84 F HN 2.934 nan 8.300 nan 0.000 0.723 85 G N 3.674 111.940 108.800 -0.889 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 -3.394 171.250 174.900 -0.427 0.000 1.277 85 G CA -0.376 44.265 45.100 -0.765 0.000 0.927 85 G HN 0.595 nan 8.290 nan 0.000 0.477 86 P HA 0.309 nan 4.420 nan 0.000 0.263 86 P C -0.556 176.676 177.300 -0.113 0.000 1.276 86 P CA 0.398 63.401 63.100 -0.161 0.000 0.986 86 P CB 0.421 32.051 31.700 -0.117 0.000 1.105 87 K N 5.826 126.166 120.400 -0.100 0.000 2.172 87 K HA 0.315 4.635 4.320 0.000 0.000 0.276 87 K C -1.618 174.951 176.600 -0.050 0.000 1.013 87 K CA -1.809 54.439 56.287 -0.064 0.000 0.913 87 K CB 0.298 32.769 32.500 -0.050 0.000 1.055 87 K HN 0.025 nan 8.250 nan 0.000 0.461 88 P HA -0.366 nan 4.420 nan 0.000 0.227 88 P C -1.107 176.187 177.300 -0.010 0.000 0.926 88 P CA 1.967 65.058 63.100 -0.016 0.000 1.077 88 P CB -0.166 31.526 31.700 -0.012 0.000 0.699 89 R N -4.375 116.108 120.500 -0.027 0.000 1.008 89 R HA -0.069 4.271 4.340 0.000 0.000 0.429 89 R C 0.243 176.558 176.300 0.024 0.000 1.364 89 R CA 0.550 56.621 56.100 -0.048 0.000 1.225 89 R CB -1.869 28.359 30.300 -0.119 0.000 3.501 89 R HN 0.208 nan 8.270 nan 0.000 0.510 90 S N 1.808 117.515 115.700 0.012 0.000 2.701 90 S HA 0.233 4.703 4.470 0.000 0.000 0.242 90 S C -0.986 173.710 174.600 0.161 0.000 1.025 90 S CA -0.226 58.023 58.200 0.081 0.000 1.016 90 S CB 0.191 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 1.599 121.802 120.300 -0.161 0.000 2.696 91 Y HA -0.166 4.384 4.550 0.000 0.000 0.063 91 Y C -0.955 174.745 175.900 -0.334 0.000 1.857 91 Y CA 0.082 58.036 58.100 -0.243 0.000 1.264 91 Y CB -1.274 37.112 38.460 -0.123 0.000 1.915 91 Y HN 0.250 nan 8.280 nan 0.000 0.285 92 D N 3.987 124.086 120.400 -0.502 0.000 2.479 92 D HA 0.424 5.064 4.640 0.000 0.000 0.247 92 D C -0.700 175.300 176.300 -0.500 0.000 1.119 92 D CA -0.093 53.674 54.000 -0.388 0.000 0.922 92 D CB 0.128 40.777 40.800 -0.251 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 0.166 0.000 2.553 93 Y HA 0.341 4.891 4.550 0.000 0.000 0.347 93 Y C 1.367 177.479 175.900 0.353 0.000 1.019 93 Y CA -1.036 57.201 58.100 0.228 0.000 1.032 93 Y CB 1.880 40.512 38.460 0.286 0.000 1.284 93 Y HN -0.096 nan 8.280 nan 0.000 0.466 94 T N 0.869 115.679 114.554 0.427 0.000 3.026 94 T HA 0.165 4.515 4.350 0.000 0.000 0.245 94 T C -0.201 174.523 174.700 0.040 0.000 1.004 94 T CA -0.049 62.258 62.100 0.345 0.000 1.069 94 T CB 0.162 69.133 68.868 0.172 0.000 1.005 94 T HN 0.617 nan 8.240 nan 0.000 0.472 95 L N 1.565 122.716 121.223 -0.120 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 -0.900 53.702 54.840 -0.398 0.000 1.266 95 L CB -0.500 40.887 42.059 -1.120 0.000 1.549 95 L HN 0.078 nan 8.230 nan 0.000 0.778 96 P HA 0.014 nan 4.420 nan 0.000 0.261 96 P C 0.046 177.251 177.300 -0.158 0.000 1.173 96 P CA 0.034 63.056 63.100 -0.128 0.000 0.760 96 P CB 0.459 32.104 31.700 -0.093 0.000 0.783 97 R N 2.388 122.822 120.500 -0.109 0.000 2.313 97 R HA -0.049 4.291 4.340 0.000 0.000 0.199 97 R C 1.629 177.887 176.300 -0.070 0.000 0.958 97 R CA 0.544 56.586 56.100 -0.097 0.000 1.047 97 R CB -0.109 30.159 30.300 -0.052 0.000 0.955 97 R HN 0.624 nan 8.270 nan 0.000 0.481 98 Q N 0.940 120.702 119.800 -0.062 0.000 1.937 98 Q HA 0.004 4.344 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 0.840 56.617 55.803 -0.043 0.000 0.836 98 Q CB 0.128 28.846 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 -0.056 0.000 2.442 99 V HA -0.049 4.071 4.120 0.000 0.000 0.272 99 V C 1.172 177.227 176.094 -0.066 0.000 0.989 99 V CA 1.306 63.574 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 3.051 123.525 120.500 -0.045 0.000 2.843 100 R HA 0.064 4.404 4.340 0.000 0.000 0.045 100 R C 0.694 176.986 176.300 -0.014 0.000 0.808 100 R CA -0.211 55.865 56.100 -0.040 0.000 2.872 100 R CB 0.243 30.508 30.300 -0.059 0.000 1.270 100 R HN 0.584 nan 8.270 nan 0.000 0.510 101 Q N 1.569 121.362 119.800 -0.011 0.000 2.412 101 Q HA 0.288 4.628 4.340 0.000 0.000 0.298 101 Q C 0.536 176.536 176.000 -0.001 0.000 0.938 101 Q CA 0.212 56.015 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 0.415 nan 8.270 nan 0.000 0.421 102 L N -3.713 117.508 121.223 -0.003 0.000 3.003 102 L HA 0.117 4.457 4.340 0.000 0.000 0.335 102 L C 1.549 178.417 176.870 -0.004 0.000 1.038 102 L CA 0.492 55.330 54.840 -0.003 0.000 1.555 102 L CB -0.397 41.658 42.059 -0.006 0.000 2.586 102 L HN 0.330 nan 8.230 nan 0.000 0.563 103 G N 1.093 109.888 108.800 -0.008 0.000 2.432 103 G HA2 -0.183 3.777 3.960 0.000 0.000 0.219 103 G HA3 -0.183 3.777 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 0.912 46.007 45.100 -0.008 0.000 0.767 103 G HN 0.214 nan 8.290 nan 0.000 0.550 104 L N 1.172 122.398 121.223 0.004 0.000 2.056 104 L HA 0.079 4.419 4.340 0.000 0.000 0.207 104 L C 3.116 179.990 176.870 0.008 0.000 1.078 104 L CA 2.089 56.936 54.840 0.011 0.000 0.749 104 L CB -1.184 40.885 42.059 0.018 0.000 0.901 104 L HN 0.317 nan 8.230 nan 0.000 0.433 105 A N -0.778 122.045 122.820 0.006 0.000 1.972 105 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 1.169 105 A CA 1.566 53.606 52.037 0.005 0.000 0.635 105 A CB -0.338 18.664 19.000 0.003 0.000 0.810 105 A HN 0.432 nan 8.150 nan 0.000 0.446 106 M N -0.679 118.921 119.600 -0.000 0.000 2.476 106 M HA 0.073 4.553 4.480 0.000 0.000 0.262 106 M C 1.951 178.249 176.300 -0.003 0.000 1.079 106 M CA 1.011 56.310 55.300 -0.003 0.000 1.104 106 M CB -1.303 31.294 32.600 -0.004 0.000 1.409 106 M HN 0.436 nan 8.290 nan 0.000 0.467 107 A N -0.025 122.795 122.820 -0.001 0.000 2.327 107 A HA 0.195 4.515 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 0.319 52.354 52.037 -0.002 0.000 0.875 107 A CB -0.455 18.546 19.000 0.002 0.000 0.925 107 A HN 0.349 nan 8.150 nan 0.000 0.493 108 I N -1.639 118.930 120.570 -0.001 0.000 4.102 108 I HA 0.196 4.366 4.170 0.000 0.000 0.325 108 I C 1.843 177.958 176.117 -0.003 0.000 1.471 108 I CA 0.508 61.808 61.300 -0.001 0.000 1.133 108 I CB -1.141 36.860 38.000 0.003 0.000 1.184 108 I HN 0.213 nan 8.210 nan 0.000 0.451 109 A N 1.443 124.260 122.820 -0.005 0.000 1.837 109 A HA -0.152 4.168 4.320 0.000 0.000 0.216 109 A C 2.150 179.730 177.584 -0.007 0.000 1.210 109 A CA 2.396 54.430 52.037 -0.006 0.000 0.632 109 A CB -0.585 18.410 19.000 -0.008 0.000 0.843 109 A HN 0.362 nan 8.150 nan 0.000 0.448 110 S N -1.862 113.832 115.700 -0.009 0.000 2.539 110 S HA 0.172 4.642 4.470 0.000 0.000 0.221 110 S C 1.483 176.077 174.600 -0.010 0.000 0.987 110 S CA 0.120 58.314 58.200 -0.010 0.000 0.929 110 S CB 0.194 63.387 63.200 -0.012 0.000 0.832 110 S HN 0.495 nan 8.310 nan 0.000 0.492 111 R N 1.653 122.148 120.500 -0.009 0.000 2.310 111 R HA 0.178 4.518 4.340 0.000 0.000 0.202 111 R C 1.962 178.259 176.300 -0.006 0.000 0.933 111 R CA 0.325 56.419 56.100 -0.009 0.000 1.054 111 R CB -0.212 30.083 30.300 -0.009 0.000 0.985 111 R HN 0.163 nan 8.270 nan 0.000 0.489 112 Q N 0.774 120.571 119.800 -0.005 0.000 2.181 112 Q HA -0.211 4.129 4.340 0.000 0.000 0.205 112 Q C 1.474 177.471 176.000 -0.005 0.000 0.980 112 Q CA 2.019 57.820 55.803 -0.003 0.000 0.862 112 Q CB -0.112 28.624 28.738 -0.003 0.000 0.905 112 Q HN 0.326 nan 8.270 nan 0.000 0.429 113 E N -0.212 119.983 120.200 -0.007 0.000 2.209 113 E HA -0.031 4.319 4.350 0.000 0.000 0.196 113 E C 0.196 176.789 176.600 -0.010 0.000 0.993 113 E CA 0.856 57.250 56.400 -0.010 0.000 0.819 113 E CB -0.853 28.840 29.700 -0.012 0.000 0.745 113 E HN 0.443 nan 8.360 nan 0.000 0.477 114 G N 0.082 108.877 108.800 -0.009 0.000 2.265 114 G HA2 0.250 4.210 3.960 0.000 0.000 0.240 114 G HA3 0.250 4.210 3.960 0.000 0.000 0.240 114 G C 0.379 175.276 174.900 -0.006 0.000 1.270 114 G CA 0.004 45.099 45.100 -0.008 0.000 0.901 114 G HN 0.315 nan 8.290 nan 0.000 0.507 115 G N 1.264 110.058 108.800 -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 45.052 45.100 -0.009 0.000 0.901 115 G HN 0.845 nan 8.290 nan 0.000 0.516 116 K N 1.175 121.579 120.400 0.006 0.000 2.562 116 K HA 0.756 5.076 4.320 0.000 0.000 0.267 116 K C -0.380 176.232 176.600 0.021 0.000 0.938 116 K CA -0.903 55.393 56.287 0.015 0.000 0.840 116 K CB 1.594 34.103 32.500 0.015 0.000 1.390 116 K HN 0.824 nan 8.250 nan 0.000 0.428 117 L N -2.243 118.998 121.223 0.030 0.000 2.966 117 L HA 0.768 5.108 4.340 0.000 0.000 0.290 117 L C -1.496 175.399 176.870 0.043 0.000 0.933 117 L CA -1.240 53.622 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 0.456 nan 8.230 nan 0.000 0.350 118 V N 0.571 120.514 119.914 0.047 0.000 2.531 118 V HA 0.994 5.114 4.120 0.000 0.000 0.301 118 V C -0.384 175.746 176.094 0.059 0.000 1.034 118 V CA 0.658 62.987 62.300 0.048 0.000 0.865 118 V CB 1.109 32.954 31.823 0.037 0.000 0.995 118 V HN 1.406 nan 8.190 nan 0.000 0.424 119 A N 4.908 127.767 122.820 0.064 0.000 2.564 119 A HA 0.869 5.189 4.320 0.000 0.000 0.291 119 A C -1.769 175.857 177.584 0.070 0.000 1.102 119 A CA -0.425 51.654 52.037 0.070 0.000 0.660 119 A CB 2.025 21.085 19.000 0.099 0.000 1.283 119 A HN 1.293 nan 8.150 nan 0.000 0.430 120 V N 2.518 122.473 119.914 0.069 0.000 2.462 120 V HA 0.398 4.518 4.120 0.000 0.000 0.288 120 V C 0.307 176.449 176.094 0.081 0.000 1.020 120 V CA 0.201 62.546 62.300 0.075 0.000 0.857 120 V CB 0.542 32.411 31.823 0.076 0.000 1.013 120 V HN 1.324 nan 8.190 nan 0.000 0.431 121 D N 4.338 124.811 120.400 0.121 0.000 4.002 121 D HA -0.234 4.406 4.640 0.000 0.000 0.429 121 D C 0.758 177.114 176.300 0.093 0.000 0.498 121 D CA 2.254 56.395 54.000 0.234 0.000 1.251 121 D CB -0.974 40.047 40.800 0.369 0.000 0.472 121 D HN 1.246 nan 8.370 nan 0.000 0.263 122 G N -3.102 105.818 108.800 0.201 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 -0.332 44.769 45.100 0.003 0.000 0.964 122 G HN 0.230 nan 8.290 nan 0.000 0.540 123 F N 0.912 120.767 119.950 -0.158 0.000 2.553 123 F HA 0.293 4.820 4.527 0.000 0.000 0.282 123 F C 1.593 177.344 175.800 -0.080 0.000 1.089 123 F CA 0.172 58.114 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 0.091 4.731 4.640 0.000 0.000 0.249 124 D C -0.159 176.193 176.300 0.087 0.000 1.223 124 D CA 0.420 54.469 54.000 0.082 0.000 0.865 124 D CB -0.522 40.275 40.800 -0.007 0.000 0.974 124 D HN 0.148 nan 8.370 nan 0.000 0.491 125 I N -1.246 119.383 120.570 0.099 0.000 3.466 125 I HA 0.600 4.770 4.170 0.000 0.000 0.311 125 I C 0.213 176.338 176.117 0.013 0.000 1.155 125 I CA -0.768 60.589 61.300 0.096 0.000 0.959 125 I CB 1.504 39.637 38.000 0.221 0.000 1.332 125 I HN -0.138 nan 8.210 nan 0.000 0.483 126 A N 0.693 123.498 122.820 -0.025 0.000 2.538 126 A HA 0.349 4.669 4.320 0.000 0.000 0.214 126 A C 0.640 178.155 177.584 -0.114 0.000 2.355 126 A CA 0.985 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 0.761 nan 8.150 nan 0.000 0.452 127 D N -0.086 120.244 120.400 -0.117 0.000 2.256 127 D HA 0.553 5.193 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 54.498 54.000 -0.142 0.000 0.946 127 D CB -0.121 40.617 40.800 -0.104 0.000 0.914 127 D HN 0.736 nan 8.370 nan 0.000 0.278 128 A N -1.698 121.000 122.820 -0.203 0.000 2.540 128 A HA 0.697 5.017 4.320 0.000 0.000 0.297 128 A C -0.586 176.897 177.584 -0.169 0.000 1.056 128 A CA -0.603 51.272 52.037 -0.269 0.000 0.700 128 A CB 1.713 20.574 19.000 -0.232 0.000 1.280 128 A HN 0.289 nan 8.150 nan 0.000 0.398 129 K N 0.354 120.658 120.400 -0.160 0.000 2.430 129 K HA 0.104 4.424 4.320 0.000 0.000 0.158 129 K C -0.052 176.534 176.600 -0.023 0.000 1.655 129 K CA 0.939 57.183 56.287 -0.071 0.000 1.051 129 K CB 0.053 32.525 32.500 -0.047 0.000 1.547 129 K HN 1.680 nan 8.250 nan 0.000 0.505 130 T N 0.496 115.039 114.554 -0.018 0.000 1.821 130 T HA -0.254 4.096 4.350 0.000 0.000 0.600 130 T C 0.219 174.989 174.700 0.117 0.000 0.922 130 T CA 2.115 64.278 62.100 0.105 0.000 3.215 130 T CB -0.476 68.450 68.868 0.096 0.000 1.808 130 T HN 0.580 nan 8.240 nan 0.000 0.359 131 K N 2.809 123.308 120.400 0.164 0.000 3.001 131 K HA 0.185 4.505 4.320 0.000 0.000 0.241 131 K C 1.440 178.129 176.600 0.149 0.000 2.102 131 K CA -0.098 56.261 56.287 0.120 0.000 1.314 131 K CB -0.140 32.408 32.500 0.080 0.000 2.395 131 K HN 0.334 nan 8.250 nan 0.000 0.470 132 N N 0.455 119.257 118.700 0.169 0.000 2.270 132 N HA 0.003 4.743 4.740 0.000 0.000 0.198 132 N C 0.938 176.607 175.510 0.266 0.000 1.117 132 N CA 0.112 53.267 53.050 0.175 0.000 0.845 132 N CB 0.350 38.921 38.487 0.141 0.000 0.980 132 N HN 0.148 nan 8.380 nan 0.000 0.486 133 F N 1.922 121.948 119.950 0.128 0.000 2.179 133 F HA 0.101 4.628 4.527 0.000 0.000 0.292 133 F C 2.097 178.067 175.800 0.282 0.000 1.089 133 F CA 0.846 58.947 58.000 0.169 0.000 1.295 133 F CB -0.225 38.837 39.000 0.103 0.000 1.041 133 F HN 0.030 nan 8.300 nan 0.000 0.487 134 I N -2.377 118.340 120.570 0.244 0.000 2.617 134 I HA -0.045 4.125 4.170 0.000 0.000 0.256 134 I C 2.313 178.459 176.117 0.049 0.000 1.167 134 I CA 1.394 62.761 61.300 0.110 0.000 1.469 134 I CB -1.017 37.063 38.000 0.133 0.000 1.098 134 I HN 0.154 nan 8.210 nan 0.000 0.436 135 S N 1.897 117.661 115.700 0.107 0.000 2.474 135 S HA -0.165 4.305 4.470 0.000 0.000 0.235 135 S C 1.815 176.456 174.600 0.068 0.000 0.997 135 S CA 0.872 59.115 58.200 0.072 0.000 0.949 135 S CB -0.723 62.536 63.200 0.098 0.000 0.766 135 S HN 0.802 nan 8.310 nan 0.000 0.517 136 W N 1.762 123.032 121.300 -0.049 0.000 2.402 136 W HA 0.124 4.784 4.660 0.000 0.000 0.286 136 W C 0.817 177.291 176.519 -0.075 0.000 1.221 136 W CA 0.455 57.757 57.345 -0.071 0.000 1.257 136 W CB -0.728 28.646 29.460 -0.144 0.000 1.120 136 W HN 0.377 nan 8.180 nan 0.000 0.551 137 A N 2.333 124.705 122.820 -0.748 0.000 3.004 137 A HA 0.040 4.360 4.320 0.000 0.000 0.252 137 A C 1.276 178.593 177.584 -0.445 0.000 1.802 137 A CA 0.709 52.225 52.037 -0.867 0.000 1.424 137 A CB -0.904 17.767 19.000 -0.548 0.000 1.005 137 A HN 0.458 nan 8.150 nan 0.000 0.631 138 K N -0.487 119.686 120.400 -0.378 0.000 2.589 138 K HA 0.106 4.426 4.320 0.000 0.000 0.218 138 K C 1.000 177.496 176.600 -0.172 0.000 1.468 138 K CA 0.085 56.256 56.287 -0.193 0.000 1.002 138 K CB 0.239 32.686 32.500 -0.088 0.000 1.200 138 K HN 0.517 nan 8.250 nan 0.000 0.614 139 Q N 1.428 121.082 119.800 -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 0.858 56.583 55.803 -0.131 0.000 0.955 139 Q CB -0.006 28.733 28.738 0.002 0.000 1.000 139 Q HN 0.438 nan 8.270 nan 0.000 0.488 140 N N -3.447 115.129 118.700 -0.207 0.000 1.890 140 N HA 0.081 4.821 4.740 0.000 0.000 0.221 140 N C 0.114 175.534 175.510 -0.150 0.000 1.445 140 N CA 0.105 53.055 53.050 -0.167 0.000 0.703 140 N CB 0.116 38.483 38.487 -0.199 0.000 1.071 140 N HN 0.110 nan 8.380 nan 0.000 0.582 141 G N 0.912 109.621 108.800 -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 -0.602 174.210 174.900 -0.146 0.000 1.089 141 G CA 0.085 45.109 45.100 -0.126 0.000 0.939 141 G HN 0.234 nan 8.290 nan 0.000 0.499 142 L N 0.517 121.624 121.223 -0.192 0.000 2.935 142 L HA 0.444 4.784 4.340 0.000 0.000 0.243 142 L C 0.320 177.091 176.870 -0.166 0.000 1.313 142 L CA 0.336 55.060 54.840 -0.194 0.000 0.969 142 L CB 0.472 42.376 42.059 -0.259 0.000 1.320 142 L HN 0.253 nan 8.230 nan 0.000 0.511 143 D N 0.556 120.880 120.400 -0.126 0.000 2.881 143 D HA 0.414 5.054 4.640 0.000 0.000 0.325 143 D C 0.597 176.836 176.300 -0.101 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 -0.009 108.690 108.800 -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 0.523 175.318 174.900 -0.175 0.000 1.609 144 G CA 0.009 44.971 45.100 -0.230 0.000 0.880 144 G HN 0.117 nan 8.290 nan 0.000 0.515 145 T N -1.642 112.814 114.554 -0.163 0.000 3.177 145 T HA 0.298 4.648 4.350 0.000 0.000 0.267 145 T C 0.576 175.208 174.700 -0.112 0.000 0.858 145 T CA 0.934 62.960 62.100 -0.124 0.000 0.846 145 T CB 1.020 69.827 68.868 -0.102 0.000 1.256 145 T HN 0.429 nan 8.240 nan 0.000 0.601 146 E N 0.297 120.425 120.200 -0.120 0.000 2.623 146 E HA 0.539 4.889 4.350 0.000 0.000 0.146 146 E C -0.159 176.395 176.600 -0.076 0.000 0.887 146 E CA -0.467 55.881 56.400 -0.086 0.000 0.843 146 E CB 0.786 30.445 29.700 -0.067 0.000 2.109 146 E HN -0.202 nan 8.360 nan 0.000 0.407 147 K N -0.668 119.722 120.400 -0.016 0.000 2.548 147 K HA 0.352 4.672 4.320 0.000 0.000 0.209 147 K C -0.740 175.843 176.600 -0.029 0.000 1.420 147 K CA 0.443 56.781 56.287 0.084 0.000 0.985 147 K CB 0.975 33.630 32.500 0.259 0.000 1.249 147 K HN 0.283 nan 8.250 nan 0.000 0.557 148 V N 2.567 122.444 119.914 -0.062 0.000 3.478 148 V HA -0.229 3.891 4.120 0.000 0.000 0.490 148 V C -0.133 175.806 176.094 -0.258 0.000 0.682 148 V CA -0.027 62.185 62.300 -0.148 0.000 2.029 148 V CB -1.076 30.645 31.823 -0.169 0.000 2.466 148 V HN 0.371 nan 8.190 nan 0.000 0.504 149 L N 6.112 127.298 121.223 -0.062 0.000 2.399 149 L HA 0.820 5.160 4.340 0.000 0.000 0.266 149 L C -0.218 176.633 176.870 -0.032 0.000 1.114 149 L CA -0.380 54.461 54.840 0.001 0.000 0.804 149 L CB 1.180 43.282 42.059 0.070 0.000 1.146 149 L HN 0.644 nan 8.230 nan 0.000 0.451 150 L N 5.007 126.230 121.223 0.001 0.000 2.431 150 L HA 0.542 4.882 4.340 0.000 0.000 0.266 150 L C -0.311 176.591 176.870 0.053 0.000 0.978 150 L CA -0.561 54.291 54.840 0.020 0.000 0.822 150 L CB 1.859 43.919 42.059 0.001 0.000 1.310 150 L HN 0.528 nan 8.230 nan 0.000 0.409 151 V N -0.930 119.019 119.914 0.058 0.000 4.763 151 V HA 0.276 4.396 4.120 0.000 0.000 0.146 151 V C 0.255 176.387 176.094 0.063 0.000 1.198 151 V CA 0.797 63.135 62.300 0.063 0.000 1.220 151 V CB 0.884 32.743 31.823 0.059 0.000 1.571 151 V HN 1.054 nan 8.190 nan 0.000 0.595 152 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 0.409 120.838 120.400 0.048 0.000 2.429 153 D HA 0.489 5.129 4.640 0.000 0.000 0.255 153 D C -0.017 176.301 176.300 0.030 0.000 1.257 153 D CA -0.419 53.603 54.000 0.037 0.000 0.890 153 D CB 0.363 41.183 40.800 0.033 0.000 1.267 153 D HN 0.538 nan 8.370 nan 0.000 0.521 154 D N 1.438 121.856 120.400 0.029 0.000 2.119 154 D HA -0.056 4.584 4.640 0.000 0.000 0.311 154 D C -0.295 176.011 176.300 0.011 0.000 1.155 154 D CA 0.236 54.247 54.000 0.018 0.000 1.036 154 D CB 0.261 41.073 40.800 0.020 0.000 1.855 154 D HN 0.611 nan 8.370 nan 0.000 0.523 155 E N 1.464 121.674 120.200 0.017 0.000 2.202 155 E HA -0.293 4.057 4.350 0.000 0.000 0.169 155 E C -0.027 176.573 176.600 0.000 0.000 1.536 155 E CA 1.009 57.416 56.400 0.012 0.000 0.664 155 E CB -1.700 28.008 29.700 0.014 0.000 1.064 155 E HN 0.313 nan 8.360 nan 0.000 0.327 156 N N -0.375 118.321 118.700 -0.006 0.000 2.126 156 N HA -0.027 4.713 4.740 0.000 0.000 0.308 156 N C -1.175 174.314 175.510 -0.034 0.000 1.133 156 N CA 0.812 53.849 53.050 -0.021 0.000 0.712 156 N CB 1.139 39.609 38.487 -0.028 0.000 1.868 156 N HN 0.241 nan 8.380 nan 0.000 0.741 157 T N 0.307 114.845 114.554 -0.027 0.000 3.424 157 T HA 0.376 4.726 4.350 0.000 0.000 0.293 157 T C -1.052 173.656 174.700 0.014 0.000 0.788 157 T CA -0.334 61.741 62.100 -0.042 0.000 1.337 157 T CB 0.857 69.656 68.868 -0.114 0.000 0.948 157 T HN 0.217 nan 8.240 nan 0.000 0.534 158 R N 2.055 122.575 120.500 0.033 0.000 2.487 158 R HA 0.229 4.569 4.340 0.000 0.000 0.159 158 R C -1.111 175.218 176.300 0.050 0.000 1.227 158 R CA -0.213 55.925 56.100 0.063 0.000 0.887 158 R CB -0.063 30.275 30.300 0.062 0.000 1.348 158 R HN 0.454 nan 8.270 nan 0.000 0.623 159 R N 0.820 121.346 120.500 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 0.588 56.708 56.100 0.034 0.000 0.952 159 R CB 0.592 30.906 30.300 0.023 0.000 1.428 159 R HN 0.300 nan 8.270 nan 0.000 0.371 160 A N 1.880 124.721 122.820 0.034 0.000 2.822 160 A HA 0.504 4.824 4.320 0.000 0.000 0.208 160 A C -0.751 176.848 177.584 0.025 0.000 1.653 160 A CA 0.329 52.381 52.037 0.025 0.000 1.521 160 A CB 0.318 19.338 19.000 0.034 0.000 1.031 160 A HN 0.772 nan 8.150 nan 0.000 0.756 161 A N 0.388 123.221 122.820 0.021 0.000 3.208 161 A HA 0.564 4.884 4.320 0.000 0.000 0.252 161 A C -0.464 177.134 177.584 0.024 0.000 1.225 161 A CA -0.131 51.916 52.037 0.017 0.000 0.980 161 A CB 0.101 19.131 19.000 0.050 0.000 1.414 161 A HN 0.541 nan 8.150 nan 0.000 0.721 162 R N 1.689 122.189 120.500 -0.001 0.000 2.343 162 R HA 0.607 4.947 4.340 0.000 0.000 0.320 162 R C -0.879 175.413 176.300 -0.014 0.000 0.956 162 R CA -0.334 55.776 56.100 0.016 0.000 0.836 162 R CB 0.650 30.959 30.300 0.016 0.000 1.151 162 R HN 0.703 nan 8.270 nan 0.000 0.450 163 N N 1.804 120.521 118.700 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 -0.574 52.484 53.050 0.014 0.000 0.769 163 N CB 1.553 40.043 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 1.370 177.547 176.094 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 -2.205 113.628 115.700 0.222 0.000 2.549 165 S HA 0.133 4.603 4.470 0.000 0.000 0.225 165 S C 0.750 175.502 174.600 0.254 0.000 1.039 165 S CA -0.455 57.868 58.200 0.205 0.000 0.942 165 S CB 0.266 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 3.045 124.368 121.300 0.038 0.000 1.457 166 W HA 0.286 4.946 4.660 0.000 0.000 0.588 166 W C 1.144 177.716 176.519 0.089 0.000 1.238 166 W CA -0.264 57.108 57.345 0.044 0.000 1.241 166 W CB -1.182 28.292 29.460 0.024 0.000 2.901 166 W HN -0.030 nan 8.180 nan 0.000 0.749 167 V N -0.415 119.727 119.914 0.380 0.000 3.170 167 V HA 0.601 4.721 4.120 0.000 0.000 0.309 167 V C 0.024 176.263 176.094 0.241 0.000 1.071 167 V CA -0.950 61.489 62.300 0.232 0.000 1.063 167 V CB 0.785 32.617 31.823 0.015 0.000 1.123 167 V HN 0.283 nan 8.190 nan 0.000 0.464 168 S N -0.116 115.760 115.700 0.293 0.000 2.786 168 S HA 0.772 5.242 4.470 0.000 0.000 0.307 168 S C 0.059 174.753 174.600 0.158 0.000 1.121 168 S CA 0.100 58.461 58.200 0.268 0.000 0.975 168 S CB 1.840 65.246 63.200 0.344 0.000 1.220 168 S HN 1.423 nan 8.310 nan 0.000 0.550 169 V N 0.497 120.496 119.914 0.141 0.000 3.041 169 V HA 0.226 4.346 4.120 0.000 0.000 0.243 169 V C -1.051 175.105 176.094 0.104 0.000 1.684 169 V CA 0.327 62.686 62.300 0.099 0.000 1.063 169 V CB -0.387 31.481 31.823 0.075 0.000 0.978 169 V HN 0.832 nan 8.190 nan 0.000 0.413 170 L N 3.477 124.773 121.223 0.122 0.000 2.927 170 L HA 0.242 4.582 4.340 0.000 0.000 0.292 170 L C -2.056 174.879 176.870 0.108 0.000 1.088 170 L CA 0.266 55.175 54.840 0.115 0.000 0.969 170 L CB -1.612 40.533 42.059 0.143 0.000 1.399 170 L HN 0.279 nan 8.230 nan 0.000 0.458 171 P HA 0.573 nan 4.420 nan 0.000 0.298 171 P C -0.385 176.952 177.300 0.062 0.000 1.341 171 P CA -0.723 62.421 63.100 0.074 0.000 0.988 171 P CB 2.957 34.696 31.700 0.065 0.000 1.265 172 V N -0.067 119.883 119.914 0.061 0.000 3.623 172 V HA 0.278 4.398 4.120 0.000 0.000 0.283 172 V C 1.027 177.150 176.094 0.048 0.000 1.643 172 V CA 0.403 62.734 62.300 0.051 0.000 1.121 172 V CB -0.251 31.604 31.823 0.054 0.000 0.933 172 V HN 0.796 nan 8.190 nan 0.000 0.420 173 A N -0.134 122.717 122.820 0.052 0.000 3.172 173 A HA -0.106 4.214 4.320 0.000 0.000 0.263 173 A C 1.022 178.635 177.584 0.049 0.000 1.215 173 A CA 1.491 53.557 52.037 0.048 0.000 1.065 173 A CB -1.736 17.288 19.000 0.040 0.000 1.148 173 A HN 1.354 nan 8.150 nan 0.000 0.904 174 G N -1.873 106.960 108.800 0.055 0.000 3.122 174 G HA2 0.788 4.748 3.960 0.000 0.000 0.180 174 G HA3 0.788 4.748 3.960 0.000 0.000 0.180 174 G C 0.183 175.120 174.900 0.062 0.000 1.279 174 G CA 0.390 45.522 45.100 0.054 0.000 0.987 174 G HN 1.728 nan 8.290 nan 0.000 0.589 175 V N -1.974 117.978 119.914 0.062 0.000 2.966 175 V HA 0.787 4.907 4.120 0.000 0.000 0.317 175 V C -0.418 175.729 176.094 0.088 0.000 1.070 175 V CA -1.024 61.316 62.300 0.067 0.000 1.008 175 V CB 1.571 33.426 31.823 0.054 0.000 1.070 175 V HN 0.855 nan 8.190 nan 0.000 0.457 176 N N 0.823 119.581 118.700 0.097 0.000 2.648 176 N HA 0.294 5.034 4.740 0.000 0.000 0.272 176 N C 0.111 175.699 175.510 0.130 0.000 1.118 176 N CA -0.511 52.620 53.050 0.136 0.000 0.973 176 N CB 2.214 40.812 38.487 0.186 0.000 1.565 176 N HN 0.489 nan 8.380 nan 0.000 0.542 177 V N 2.937 122.933 119.914 0.137 0.000 2.469 177 V HA -0.246 3.874 4.120 0.000 0.000 0.251 177 V C 1.863 178.041 176.094 0.140 0.000 1.064 177 V CA 1.499 63.868 62.300 0.115 0.000 1.066 177 V CB -0.907 30.987 31.823 0.118 0.000 0.667 177 V HN 0.762 nan 8.190 nan 0.000 0.461 178 Y N 2.353 122.694 120.300 0.068 0.000 2.365 178 Y HA -0.209 4.341 4.550 0.000 0.000 0.287 178 Y C 0.577 176.496 175.900 0.032 0.000 1.162 178 Y CA 1.548 59.681 58.100 0.055 0.000 1.260 178 Y CB -0.319 38.177 38.460 0.060 0.000 0.976 178 Y HN 0.487 nan 8.280 nan 0.000 0.548 179 D N -0.276 120.066 120.400 -0.097 0.000 2.879 179 D HA 0.193 4.833 4.640 0.000 0.000 0.351 179 D C 0.485 176.754 176.300 -0.052 0.000 1.239 179 D CA 0.221 54.118 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 0.481 nan 8.370 nan 0.000 0.496 180 I N -3.289 117.252 120.570 -0.049 0.000 4.147 180 I HA 0.391 4.561 4.170 0.000 0.000 0.329 180 I C 0.354 176.453 176.117 -0.029 0.000 1.424 180 I CA -0.185 61.106 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 0.126 nan 8.210 nan 0.000 0.417 181 L N -0.248 120.934 121.223 -0.068 0.000 3.617 181 L HA 0.332 4.672 4.340 0.000 0.000 0.336 181 L C 2.105 178.902 176.870 -0.121 0.000 1.141 181 L CA 0.042 54.841 54.840 -0.068 0.000 1.225 181 L CB -0.007 42.018 42.059 -0.057 0.000 1.725 181 L HN -0.012 nan 8.230 nan 0.000 0.621 182 R N 0.404 120.779 120.500 -0.208 0.000 2.112 182 R HA -0.102 4.238 4.340 0.000 0.000 0.242 182 R C 0.071 176.095 176.300 -0.460 0.000 1.137 182 R CA 1.211 57.076 56.100 -0.391 0.000 0.944 182 R CB -0.640 29.318 30.300 -0.571 0.000 0.857 182 R HN 0.367 nan 8.270 nan 0.000 0.435 183 H N 0.682 119.713 119.070 -0.065 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 -0.787 55.231 56.048 -0.050 0.000 1.277 183 H CB 1.116 30.854 29.762 -0.039 0.000 1.400 183 H HN 0.080 nan 8.280 nan 0.000 0.504 184 D N 2.087 122.511 120.400 0.040 0.000 2.382 184 D HA -0.232 4.408 4.640 0.000 0.000 0.194 184 D C 0.296 176.601 176.300 0.008 0.000 1.026 184 D CA 1.529 55.532 54.000 0.006 0.000 0.913 184 D CB 0.392 41.186 40.800 -0.010 0.000 0.894 184 D HN 0.214 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 -0.739 175.572 176.300 0.019 0.000 1.014 185 R CA -0.397 55.705 56.100 0.004 0.000 0.907 185 R CB 0.507 30.798 30.300 -0.015 0.000 1.146 185 R HN 0.079 nan 8.270 nan 0.000 0.499 186 L N 3.808 125.043 121.223 0.020 0.000 2.456 186 L HA 0.206 4.546 4.340 0.000 0.000 0.277 186 L C 0.023 176.908 176.870 0.025 0.000 1.124 186 L CA -0.458 54.399 54.840 0.028 0.000 0.880 186 L CB 0.059 42.132 42.059 0.023 0.000 1.192 186 L HN 0.263 nan 8.230 nan 0.000 0.463 187 V N 2.077 122.008 119.914 0.029 0.000 2.385 187 V HA 0.335 4.455 4.120 0.000 0.000 0.277 187 V C 0.728 176.845 176.094 0.039 0.000 1.012 187 V CA -0.625 61.693 62.300 0.030 0.000 0.832 187 V CB 1.089 32.926 31.823 0.023 0.000 1.028 187 V HN 0.489 nan 8.190 nan 0.000 0.436 188 I N 2.733 123.328 120.570 0.042 0.000 2.330 188 I HA 0.099 4.269 4.170 0.000 0.000 0.229 188 I C 0.882 177.029 176.117 0.051 0.000 1.063 188 I CA 1.189 62.517 61.300 0.046 0.000 1.367 188 I CB -0.994 37.031 38.000 0.043 0.000 1.158 188 I HN 1.098 nan 8.210 nan 0.000 0.411 189 D N 1.129 121.558 120.400 0.048 0.000 4.323 189 D HA -0.037 4.603 4.640 0.000 0.000 0.228 189 D C 0.023 176.356 176.300 0.055 0.000 1.011 189 D CA 0.866 54.897 54.000 0.051 0.000 1.233 189 D CB -0.753 40.081 40.800 0.057 0.000 0.738 189 D HN 0.559 nan 8.370 nan 0.000 0.375 190 A N 2.430 125.280 122.820 0.050 0.000 2.606 190 A HA 0.732 5.052 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 0.692 52.759 52.037 0.050 0.000 1.010 190 A CB 0.104 19.132 19.000 0.047 0.000 1.271 190 A HN 2.121 nan 8.150 nan 0.000 0.584 191 A N -1.502 121.342 122.820 0.041 0.000 2.945 191 A HA -0.060 4.260 4.320 0.000 0.000 0.263 191 A C 1.528 179.131 177.584 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 -2.893 119.945 122.820 0.031 0.000 1.937 192 A HA 0.617 4.937 4.320 0.000 0.000 0.198 192 A C 0.572 178.173 177.584 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 19.559 19.000 0.026 0.000 1.165 192 A HN 1.049 nan 8.150 nan 0.000 0.460 193 L N 1.522 122.764 121.223 0.031 0.000 2.745 193 L HA 0.314 4.654 4.340 0.000 0.000 0.296 193 L C 0.080 176.970 176.870 0.033 0.000 1.362 193 L CA -0.002 54.857 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 0.838 121.057 120.200 0.032 0.000 4.521 194 E HA 0.058 4.408 4.350 0.000 0.000 0.562 194 E C 1.532 178.150 176.600 0.030 0.000 1.127 194 E CA 0.410 56.829 56.400 0.033 0.000 3.733 194 E CB 0.338 30.057 29.700 0.031 0.000 1.950 194 E HN 0.446 nan 8.360 nan 0.000 0.434 195 I N -0.376 120.210 120.570 0.027 0.000 3.294 195 I HA -0.041 4.129 4.170 0.000 0.000 0.287 195 I C 0.615 176.745 176.117 0.022 0.000 1.328 195 I CA -0.235 61.079 61.300 0.024 0.000 1.375 195 I CB -1.013 37.000 38.000 0.022 0.000 1.045 195 I HN 0.010 nan 8.210 nan 0.000 0.522 196 V N 0.455 120.382 119.914 0.022 0.000 2.583 196 V HA -0.094 4.026 4.120 0.000 0.000 0.302 196 V C 1.549 177.654 176.094 0.019 0.000 1.033 196 V CA 0.397 62.709 62.300 0.020 0.000 1.194 196 V CB 0.195 32.030 31.823 0.021 0.000 0.879 196 V HN 0.498 nan 8.190 nan 0.000 0.482 197 E N 2.855 123.065 120.200 0.016 0.000 2.331 197 E HA -0.133 4.217 4.350 0.000 0.000 0.199 197 E C 1.061 177.671 176.600 0.016 0.000 1.008 197 E CA 1.322 57.731 56.400 0.015 0.000 0.843 197 E CB 0.045 29.752 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