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 2zjr_1_C 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 0.000 177.589 177.584 0.008 0.000 1.274 2 A CA 0.000 52.042 52.037 0.008 0.000 0.836 2 A CB 0.000 19.004 19.000 0.006 0.000 0.831 3 Q N 1.516 121.322 119.800 0.011 0.000 2.279 3 Q HA 0.511 4.851 4.340 -0.000 0.000 0.256 3 Q C 0.219 176.227 176.000 0.012 0.000 0.937 3 Q CA -0.588 55.222 55.803 0.011 0.000 0.933 3 Q CB 0.420 29.166 28.738 0.013 0.000 1.189 3 Q HN 0.999 nan 8.270 nan 0.000 0.417 4 I N 1.359 121.934 120.570 0.009 0.000 2.668 4 I HA 0.140 4.310 4.170 -0.000 0.000 0.285 4 I C 0.030 176.157 176.117 0.015 0.000 1.168 4 I CA -0.078 61.228 61.300 0.010 0.000 1.424 4 I CB 0.341 38.343 38.000 0.004 0.000 1.377 4 I HN 0.463 nan 8.210 nan 0.000 0.560 5 N N 3.849 122.562 118.700 0.022 0.000 2.297 5 N HA 0.107 4.847 4.740 -0.000 0.000 0.232 5 N C 0.570 176.099 175.510 0.032 0.000 1.311 5 N CA -0.403 52.667 53.050 0.034 0.000 0.897 5 N CB 1.680 40.191 38.487 0.040 0.000 1.137 5 N HN 0.578 nan 8.380 nan 0.000 0.449 6 V N 0.499 120.443 119.914 0.049 0.000 3.359 6 V HA 0.197 4.317 4.120 -0.000 0.000 0.245 6 V C 0.121 176.260 176.094 0.075 0.000 1.247 6 V CA 0.598 62.922 62.300 0.038 0.000 1.145 6 V CB 0.485 32.317 31.823 0.015 0.000 0.906 6 V HN 0.527 nan 8.190 nan 0.000 0.464 7 I N 0.873 121.517 120.570 0.123 0.000 2.465 7 I HA 0.547 4.717 4.170 -0.000 0.000 0.291 7 I C 1.148 177.333 176.117 0.113 0.000 1.014 7 I CA 0.079 61.472 61.300 0.155 0.000 1.093 7 I CB 0.614 38.766 38.000 0.253 0.000 1.267 7 I HN 0.363 nan 8.210 nan 0.000 0.431 8 G N 5.705 114.566 108.800 0.102 0.000 2.356 8 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.296 8 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.296 8 G C 0.109 175.042 174.900 0.054 0.000 1.022 8 G CA 1.377 46.522 45.100 0.075 0.000 0.961 8 G HN 1.039 nan 8.290 nan 0.000 0.510 9 Q N -3.203 116.626 119.800 0.048 0.000 2.855 9 Q HA 0.226 4.566 4.340 -0.000 0.000 0.321 9 Q C -0.418 175.601 176.000 0.032 0.000 0.764 9 Q CA -0.109 55.715 55.803 0.036 0.000 1.031 9 Q CB -0.288 28.470 28.738 0.033 0.000 1.242 9 Q HN 0.669 nan 8.270 nan 0.000 0.483 10 N N -1.118 117.598 118.700 0.027 0.000 3.698 10 N HA 0.041 4.781 4.740 -0.000 0.000 0.125 10 N C 0.114 175.635 175.510 0.017 0.000 0.925 10 N CA 0.832 53.895 53.050 0.022 0.000 3.056 10 N CB 0.207 38.704 38.487 0.017 0.000 1.281 10 N HN 0.751 nan 8.380 nan 0.000 0.799 11 G N 0.475 109.286 108.800 0.018 0.000 2.798 11 G HA2 0.347 4.307 3.960 -0.000 0.000 0.202 11 G HA3 0.347 4.307 3.960 -0.000 0.000 0.202 11 G C 1.025 175.933 174.900 0.014 0.000 1.432 11 G CA 1.807 46.916 45.100 0.015 0.000 0.861 11 G HN 0.931 nan 8.290 nan 0.000 0.598 12 G N -0.746 108.063 108.800 0.015 0.000 3.185 12 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.242 12 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.242 12 G C 1.158 176.065 174.900 0.012 0.000 1.754 12 G CA 1.026 46.134 45.100 0.014 0.000 1.225 12 G HN 0.707 nan 8.290 nan 0.000 0.539 13 R N 0.911 121.417 120.500 0.009 0.000 2.586 13 R HA -0.213 4.127 4.340 -0.000 0.000 0.190 13 R C 1.775 178.080 176.300 0.009 0.000 0.775 13 R CA 2.403 58.508 56.100 0.008 0.000 0.624 13 R CB -2.251 28.053 30.300 0.007 0.000 0.780 13 R HN 1.042 nan 8.270 nan 0.000 0.363 14 T N 0.717 115.277 114.554 0.009 0.000 2.836 14 T HA 0.154 4.504 4.350 -0.000 0.000 0.343 14 T C 0.661 175.367 174.700 0.010 0.000 1.081 14 T CA 1.266 63.371 62.100 0.009 0.000 1.126 14 T CB 0.003 68.877 68.868 0.010 0.000 1.060 14 T HN 0.397 nan 8.240 nan 0.000 0.536 15 I N 0.023 120.598 120.570 0.009 0.000 6.943 15 I HA -0.130 4.040 4.170 -0.000 0.000 0.126 15 I C 0.188 176.310 176.117 0.008 0.000 1.832 15 I CA -0.174 61.132 61.300 0.009 0.000 2.037 15 I CB -0.436 37.571 38.000 0.011 0.000 3.569 15 I HN 0.714 nan 8.210 nan 0.000 0.169 16 E N 5.427 125.632 120.200 0.007 0.000 2.338 16 E HA 0.462 4.812 4.350 -0.000 0.000 0.272 16 E C -0.741 175.864 176.600 0.008 0.000 1.029 16 E CA -0.669 55.736 56.400 0.007 0.000 0.872 16 E CB 1.194 30.898 29.700 0.005 0.000 1.015 16 E HN 0.179 nan 8.360 nan 0.000 0.417 17 L N 5.171 126.399 121.223 0.008 0.000 2.333 17 L HA 0.345 4.685 4.340 -0.000 0.000 0.280 17 L C -2.206 174.669 176.870 0.009 0.000 1.004 17 L CA -2.283 52.562 54.840 0.010 0.000 0.820 17 L CB 0.875 42.940 42.059 0.011 0.000 1.247 17 L HN 0.396 nan 8.230 nan 0.000 0.416 18 P HA -0.024 nan 4.420 nan 0.000 0.260 18 P C -0.702 176.604 177.300 0.011 0.000 1.147 18 P CA 0.487 63.594 63.100 0.010 0.000 0.758 18 P CB 0.214 31.922 31.700 0.013 0.000 0.744 19 L N 5.808 127.036 121.223 0.009 0.000 2.379 19 L HA 0.307 4.647 4.340 -0.000 0.000 0.269 19 L C -0.340 176.536 176.870 0.010 0.000 1.084 19 L CA -1.462 53.384 54.840 0.009 0.000 0.802 19 L CB 1.045 43.108 42.059 0.007 0.000 1.175 19 L HN 0.456 nan 8.230 nan 0.000 0.448 20 P HA -0.002 nan 4.420 nan 0.000 0.213 20 P C -0.320 176.986 177.300 0.010 0.000 1.176 20 P CA 0.890 63.996 63.100 0.009 0.000 0.894 20 P CB 0.504 32.210 31.700 0.009 0.000 0.771 21 E N 0.063 120.270 120.200 0.012 0.000 3.074 21 E HA 0.409 4.759 4.350 -0.000 0.000 0.287 21 E C -1.314 175.296 176.600 0.015 0.000 1.194 21 E CA -0.551 55.856 56.400 0.012 0.000 0.836 21 E CB 1.493 31.199 29.700 0.010 0.000 1.468 21 E HN -0.180 nan 8.360 nan 0.000 0.383 22 V N 2.181 122.105 119.914 0.018 0.000 3.636 22 V HA -0.250 3.870 4.120 -0.000 0.000 0.518 22 V C -0.392 175.718 176.094 0.026 0.000 0.682 22 V CA 0.835 63.149 62.300 0.023 0.000 2.073 22 V CB -0.202 31.634 31.823 0.022 0.000 2.488 22 V HN 0.877 nan 8.190 nan 0.000 0.513 23 N N 2.856 121.576 118.700 0.034 0.000 2.577 23 N HA 0.335 5.075 4.740 -0.000 0.000 0.275 23 N C 0.929 176.472 175.510 0.054 0.000 1.091 23 N CA 0.126 53.199 53.050 0.039 0.000 0.843 23 N CB 2.071 40.581 38.487 0.037 0.000 1.295 23 N HN 0.924 nan 8.380 nan 0.000 0.530 24 S N 2.573 118.303 115.700 0.051 0.000 2.401 24 S HA -0.227 4.243 4.470 -0.000 0.000 0.236 24 S C 2.039 176.707 174.600 0.114 0.000 1.058 24 S CA 1.832 60.071 58.200 0.064 0.000 1.151 24 S CB -1.354 61.864 63.200 0.029 0.000 1.049 24 S HN 0.604 nan 8.310 nan 0.000 0.432 25 G N 1.732 110.598 108.800 0.109 0.000 2.783 25 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.225 25 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.225 25 G C 1.481 176.469 174.900 0.147 0.000 1.191 25 G CA 2.052 47.237 45.100 0.142 0.000 0.774 25 G HN 0.687 nan 8.290 nan 0.000 0.632 26 V N 0.337 120.311 119.914 0.100 0.000 2.548 26 V HA -0.038 4.082 4.120 -0.000 0.000 0.249 26 V C 2.803 178.963 176.094 0.109 0.000 1.055 26 V CA 1.457 63.808 62.300 0.085 0.000 1.065 26 V CB -0.251 31.605 31.823 0.054 0.000 0.681 26 V HN 0.263 nan 8.190 nan 0.000 0.462 27 L N -0.778 120.519 121.223 0.123 0.000 2.291 27 L HA -0.065 4.275 4.340 -0.000 0.000 0.214 27 L C 2.296 179.292 176.870 0.209 0.000 1.120 27 L CA 1.692 56.615 54.840 0.138 0.000 0.799 27 L CB -0.889 41.235 42.059 0.109 0.000 0.925 27 L HN 0.432 nan 8.230 nan 0.000 0.446 28 H N -0.332 118.790 119.070 0.088 0.000 2.307 28 H HA -0.176 4.380 4.556 -0.000 0.000 0.303 28 H C 2.212 177.613 175.328 0.123 0.000 1.073 28 H CA 1.284 57.390 56.048 0.097 0.000 1.338 28 H CB 0.418 30.227 29.762 0.078 0.000 1.389 28 H HN 0.380 nan 8.280 nan 0.000 0.503 29 E N 0.384 120.658 120.200 0.123 0.000 2.169 29 E HA -0.177 4.173 4.350 -0.000 0.000 0.202 29 E C 1.819 178.514 176.600 0.158 0.000 1.016 29 E CA 1.669 58.107 56.400 0.064 0.000 0.817 29 E CB 0.058 29.796 29.700 0.064 0.000 0.736 29 E HN 0.271 nan 8.360 nan 0.000 0.462 30 V N 0.508 120.530 119.914 0.179 0.000 2.295 30 V HA -0.244 3.876 4.120 -0.000 0.000 0.212 30 V C 2.379 178.652 176.094 0.299 0.000 1.025 30 V CA 1.358 63.804 62.300 0.243 0.000 1.060 30 V CB -0.888 31.049 31.823 0.190 0.000 0.674 30 V HN 0.444 nan 8.190 nan 0.000 0.470 31 V N -0.531 119.535 119.914 0.254 0.000 2.314 31 V HA -0.473 3.647 4.120 -0.000 0.000 0.256 31 V C 2.005 178.160 176.094 0.101 0.000 1.090 31 V CA 3.143 65.563 62.300 0.200 0.000 1.105 31 V CB -2.422 29.551 31.823 0.250 0.000 0.785 31 V HN 0.663 nan 8.190 nan 0.000 0.464 32 T N -0.565 114.083 114.554 0.158 0.000 2.536 32 T HA -0.344 4.006 4.350 -0.000 0.000 0.263 32 T C 1.187 175.918 174.700 0.052 0.000 1.115 32 T CA 2.919 65.077 62.100 0.096 0.000 1.180 32 T CB -0.702 68.220 68.868 0.091 0.000 0.864 32 T HN 0.889 nan 8.240 nan 0.000 0.419 33 W N 2.105 123.439 121.300 0.057 0.000 2.277 33 W HA -0.290 4.370 4.660 -0.000 0.000 0.327 33 W C 2.358 178.774 176.519 -0.171 0.000 1.284 33 W CA 1.946 59.276 57.345 -0.025 0.000 1.277 33 W CB -0.800 28.549 29.460 -0.185 0.000 1.141 33 W HN 0.360 nan 8.180 nan 0.000 0.482 34 Q N -0.138 119.258 119.800 -0.673 0.000 2.045 34 Q HA -0.266 4.074 4.340 -0.000 0.000 0.206 34 Q C 2.400 177.964 176.000 -0.726 0.000 0.991 34 Q CA 2.570 57.789 55.803 -0.973 0.000 0.851 34 Q CB -0.829 27.636 28.738 -0.454 0.000 0.911 34 Q HN 0.462 nan 8.270 nan 0.000 0.418 35 L N 0.060 120.976 121.223 -0.512 0.000 2.017 35 L HA -0.211 4.129 4.340 -0.000 0.000 0.208 35 L C 2.612 179.209 176.870 -0.456 0.000 1.073 35 L CA 0.958 55.533 54.840 -0.443 0.000 0.745 35 L CB -0.846 41.010 42.059 -0.338 0.000 0.894 35 L HN 0.225 nan 8.230 nan 0.000 0.432 36 A N 0.675 123.178 122.820 -0.527 0.000 1.915 36 A HA -0.333 3.987 4.320 -0.000 0.000 0.220 36 A C 2.555 179.830 177.584 -0.515 0.000 1.198 36 A CA 2.759 54.354 52.037 -0.736 0.000 0.647 36 A CB -0.988 17.573 19.000 -0.732 0.000 0.825 36 A HN 0.581 nan 8.150 nan 0.000 0.456 37 S N -0.046 115.328 115.700 -0.544 0.000 2.382 37 S HA -0.198 4.272 4.470 -0.000 0.000 0.228 37 S C 1.952 176.370 174.600 -0.303 0.000 1.027 37 S CA 1.253 59.198 58.200 -0.425 0.000 0.991 37 S CB -0.499 62.337 63.200 -0.607 0.000 0.823 37 S HN 0.684 nan 8.310 nan 0.000 0.469 38 R N 0.874 121.177 120.500 -0.328 0.000 2.148 38 R HA 0.176 4.516 4.340 -0.000 0.000 0.223 38 R C 1.084 177.283 176.300 -0.169 0.000 1.088 38 R CA 0.283 56.246 56.100 -0.228 0.000 0.985 38 R CB -0.299 29.856 30.300 -0.242 0.000 0.880 38 R HN 0.327 nan 8.270 nan 0.000 0.451 39 R N 2.435 122.817 120.500 -0.197 0.000 2.473 39 R HA -0.009 4.330 4.340 -0.000 0.000 0.315 39 R C 0.125 176.383 176.300 -0.069 0.000 0.972 39 R CA 0.257 56.282 56.100 -0.124 0.000 1.047 39 R CB 0.264 30.476 30.300 -0.148 0.000 0.932 39 R HN 0.083 nan 8.270 nan 0.000 0.411 40 R N 1.675 122.151 120.500 -0.040 0.000 2.546 40 R HA 0.261 4.601 4.340 -0.000 0.000 0.266 40 R C -0.263 176.043 176.300 0.010 0.000 1.086 40 R CA -0.252 55.838 56.100 -0.017 0.000 1.160 40 R CB 1.067 31.356 30.300 -0.018 0.000 1.138 40 R HN 0.691 nan 8.270 nan 0.000 0.567 41 G N 0.910 109.720 108.800 0.017 0.000 2.504 41 G HA2 0.315 4.275 3.960 -0.000 0.000 0.326 41 G HA3 0.315 4.275 3.960 -0.000 0.000 0.326 41 G C -0.995 173.917 174.900 0.020 0.000 1.073 41 G CA -0.308 44.809 45.100 0.028 0.000 1.030 41 G HN 0.565 nan 8.290 nan 0.000 0.448 42 T N -0.749 113.818 114.554 0.021 0.000 3.103 42 T HA 0.594 4.944 4.350 -0.000 0.000 0.352 42 T C -0.244 174.468 174.700 0.019 0.000 1.048 42 T CA -0.501 61.609 62.100 0.017 0.000 1.175 42 T CB 1.527 70.402 68.868 0.012 0.000 1.029 42 T HN 0.819 nan 8.240 nan 0.000 0.498 43 A N 2.160 124.992 122.820 0.019 0.000 2.644 43 A HA 0.682 5.002 4.320 -0.000 0.000 0.343 43 A C 0.543 178.138 177.584 0.018 0.000 1.324 43 A CA -0.730 51.319 52.037 0.020 0.000 0.846 43 A CB 0.319 19.333 19.000 0.023 0.000 1.128 43 A HN 0.796 nan 8.150 nan 0.000 0.484 44 S N 2.137 117.846 115.700 0.016 0.000 2.503 44 S HA 0.441 4.911 4.470 -0.000 0.000 0.317 44 S C -0.079 174.530 174.600 0.016 0.000 1.162 44 S CA 0.415 58.624 58.200 0.015 0.000 1.124 44 S CB -0.480 62.728 63.200 0.013 0.000 1.207 44 S HN 0.678 nan 8.310 nan 0.000 0.538 45 T N 5.390 119.954 114.554 0.017 0.000 3.933 45 T HA 0.203 4.553 4.350 -0.000 0.000 0.357 45 T C -0.149 174.562 174.700 0.018 0.000 1.077 45 T CA -0.676 61.435 62.100 0.018 0.000 1.082 45 T CB 0.593 69.475 68.868 0.024 0.000 1.158 45 T HN 0.432 nan 8.240 nan 0.000 0.472 46 R N 2.594 123.102 120.500 0.014 0.000 3.457 46 R HA 0.048 4.388 4.340 -0.000 0.000 0.218 46 R C 1.680 177.986 176.300 0.011 0.000 1.833 46 R CA 0.098 56.204 56.100 0.010 0.000 1.554 46 R CB -1.447 28.857 30.300 0.006 0.000 1.143 46 R HN 0.766 nan 8.270 nan 0.000 0.557 47 T N 0.579 115.144 114.554 0.019 0.000 2.656 47 T HA -0.280 4.070 4.350 -0.000 0.000 0.262 47 T C 0.733 175.440 174.700 0.013 0.000 1.070 47 T CA 1.569 63.685 62.100 0.026 0.000 1.160 47 T CB -0.217 68.680 68.868 0.048 0.000 0.855 47 T HN 0.321 nan 8.240 nan 0.000 0.456 48 R N 1.558 122.067 120.500 0.014 0.000 2.458 48 R HA 0.434 4.774 4.340 -0.000 0.000 0.303 48 R C 1.378 177.674 176.300 -0.007 0.000 1.013 48 R CA 0.393 56.497 56.100 0.006 0.000 1.026 48 R CB -0.070 30.236 30.300 0.009 0.000 0.948 48 R HN 0.368 nan 8.270 nan 0.000 0.417 49 A N 3.090 125.900 122.820 -0.017 0.000 2.125 49 A HA -0.235 4.085 4.320 -0.000 0.000 0.219 49 A C 1.933 179.501 177.584 -0.026 0.000 1.156 49 A CA 1.488 53.508 52.037 -0.028 0.000 0.671 49 A CB -0.260 18.717 19.000 -0.037 0.000 0.794 49 A HN 0.829 nan 8.150 nan 0.000 0.459 50 Q N -0.190 119.601 119.800 -0.016 0.000 2.134 50 Q HA -0.052 4.288 4.340 -0.000 0.000 0.195 50 Q C 1.811 177.804 176.000 -0.011 0.000 0.958 50 Q CA 1.496 57.290 55.803 -0.014 0.000 0.840 50 Q CB -0.225 28.509 28.738 -0.007 0.000 0.918 50 Q HN 0.596 nan 8.270 nan 0.000 0.467 51 V N 0.233 120.144 119.914 -0.005 0.000 2.982 51 V HA -0.077 4.043 4.120 -0.000 0.000 0.265 51 V C 1.063 177.154 176.094 -0.005 0.000 1.122 51 V CA 0.758 63.057 62.300 -0.002 0.000 1.143 51 V CB -1.341 30.484 31.823 0.003 0.000 0.726 51 V HN 0.364 nan 8.190 nan 0.000 0.507 52 S N -0.043 115.652 115.700 -0.010 0.000 2.652 52 S HA 0.466 4.936 4.470 -0.000 0.000 0.270 52 S C -0.064 174.526 174.600 -0.015 0.000 1.243 52 S CA -0.762 57.431 58.200 -0.011 0.000 0.999 52 S CB 1.272 64.463 63.200 -0.014 0.000 0.973 52 S HN 0.285 nan 8.310 nan 0.000 0.544 53 K N 1.679 122.071 120.400 -0.013 0.000 2.248 53 K HA 0.630 4.950 4.320 -0.000 0.000 0.281 53 K C -0.727 175.859 176.600 -0.024 0.000 1.054 53 K CA -0.002 56.275 56.287 -0.016 0.000 0.903 53 K CB 0.617 33.111 32.500 -0.010 0.000 1.077 53 K HN 0.887 nan 8.250 nan 0.000 0.474 54 T N 0.298 114.834 114.554 -0.031 0.000 2.927 54 T HA 0.252 4.602 4.350 -0.000 0.000 0.350 54 T C 0.233 174.906 174.700 -0.045 0.000 1.746 54 T CA -0.644 61.430 62.100 -0.043 0.000 1.081 54 T CB 1.140 69.968 68.868 -0.067 0.000 1.551 54 T HN 0.557 nan 8.240 nan 0.000 0.489 55 G N 0.472 109.243 108.800 -0.048 0.000 2.467 55 G HA2 0.372 4.332 3.960 -0.000 0.000 0.243 55 G HA3 0.372 4.332 3.960 -0.000 0.000 0.243 55 G C 0.460 175.329 174.900 -0.052 0.000 1.521 55 G CA 0.200 45.273 45.100 -0.045 0.000 1.055 55 G HN 0.604 nan 8.290 nan 0.000 0.553 56 R N -1.640 118.830 120.500 -0.049 0.000 2.676 56 R HA 0.185 4.525 4.340 -0.000 0.000 0.241 56 R C 0.112 176.386 176.300 -0.043 0.000 0.964 56 R CA 0.129 56.200 56.100 -0.048 0.000 1.054 56 R CB 0.620 30.899 30.300 -0.036 0.000 1.603 56 R HN 0.354 nan 8.270 nan 0.000 0.577 57 K N 0.462 120.838 120.400 -0.039 0.000 2.259 57 K HA 0.428 4.748 4.320 -0.000 0.000 0.252 57 K C 0.322 176.903 176.600 -0.032 0.000 0.936 57 K CA -0.252 56.017 56.287 -0.029 0.000 0.810 57 K CB 2.915 35.397 32.500 -0.031 0.000 1.143 57 K HN -0.156 nan 8.250 nan 0.000 0.427 58 M N 1.169 120.769 119.600 0.000 0.000 2.808 58 M HA 0.211 4.691 4.480 -0.000 0.000 0.184 58 M C -0.020 176.262 176.300 -0.029 0.000 1.446 58 M CA 0.527 55.849 55.300 0.036 0.000 1.397 58 M CB 0.439 33.133 32.600 0.157 0.000 0.918 58 M HN 0.618 nan 8.290 nan 0.000 0.515 59 Y N -0.708 119.610 120.300 0.030 0.000 3.305 59 Y HA 0.582 5.132 4.550 -0.000 0.000 0.323 59 Y C 0.410 176.318 175.900 0.013 0.000 1.478 59 Y CA -0.305 57.810 58.100 0.025 0.000 0.782 59 Y CB 0.269 38.751 38.460 0.036 0.000 1.178 59 Y HN 0.290 nan 8.280 nan 0.000 0.810 60 G N 0.280 109.221 108.800 0.236 0.000 2.574 60 G HA2 0.369 4.329 3.960 -0.000 0.000 0.306 60 G HA3 0.369 4.329 3.960 -0.000 0.000 0.306 60 G C -0.114 174.832 174.900 0.077 0.000 1.334 60 G CA -0.342 44.825 45.100 0.112 0.000 0.954 60 G HN 0.381 nan 8.290 nan 0.000 0.500 61 Q N 1.081 120.911 119.800 0.050 0.000 2.165 61 Q HA -0.241 4.099 4.340 -0.000 0.000 0.215 61 Q C 1.070 177.079 176.000 0.015 0.000 1.010 61 Q CA 1.958 57.778 55.803 0.029 0.000 0.896 61 Q CB 0.080 28.831 28.738 0.022 0.000 0.956 61 Q HN 0.502 nan 8.270 nan 0.000 0.413 62 K N -2.371 118.040 120.400 0.018 0.000 2.482 62 K HA 0.443 4.763 4.320 -0.000 0.000 0.257 62 K C -0.188 176.422 176.600 0.016 0.000 0.969 62 K CA -0.086 56.207 56.287 0.009 0.000 0.842 62 K CB 1.403 33.907 32.500 0.006 0.000 1.359 62 K HN 0.380 nan 8.250 nan 0.000 0.441 63 G N 1.397 110.202 108.800 0.008 0.000 2.147 63 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.244 63 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.244 63 G C 0.410 175.321 174.900 0.019 0.000 1.005 63 G CA 1.056 46.163 45.100 0.012 0.000 0.713 63 G HN 0.772 nan 8.290 nan 0.000 0.515 64 T N -2.481 112.082 114.554 0.016 0.000 3.001 64 T HA 0.513 4.863 4.350 -0.000 0.000 0.251 64 T C 1.587 176.275 174.700 -0.021 0.000 1.040 64 T CA 0.982 63.093 62.100 0.019 0.000 0.985 64 T CB 0.991 69.880 68.868 0.034 0.000 1.011 64 T HN 2.225 nan 8.240 nan 0.000 0.509 65 G N 2.996 111.779 108.800 -0.028 0.000 2.897 65 G HA2 0.030 3.990 3.960 -0.000 0.000 0.436 65 G HA3 0.030 3.990 3.960 -0.000 0.000 0.436 65 G C -0.520 174.343 174.900 -0.061 0.000 1.079 65 G CA -0.624 44.453 45.100 -0.038 0.000 1.090 65 G HN 0.799 nan 8.290 nan 0.000 0.480 66 N N -1.171 117.492 118.700 -0.061 0.000 4.066 66 N HA 0.175 4.915 4.740 -0.000 0.000 0.315 66 N C 0.613 176.048 175.510 -0.126 0.000 2.196 66 N CA 2.062 55.065 53.050 -0.080 0.000 2.981 66 N CB -0.843 37.604 38.487 -0.067 0.000 0.306 66 N HN 2.540 nan 8.380 nan 0.000 0.757 67 A N 1.763 124.480 122.820 -0.170 0.000 3.544 67 A HA 0.525 4.845 4.320 -0.000 0.000 0.058 67 A C -0.409 176.932 177.584 -0.406 0.000 1.306 67 A CA 0.604 52.437 52.037 -0.341 0.000 1.256 67 A CB -0.155 18.664 19.000 -0.301 0.000 0.958 67 A HN 1.504 nan 8.150 nan 0.000 0.447 68 R N 0.100 120.391 120.500 -0.348 0.000 2.297 68 R HA -0.077 4.263 4.340 -0.000 0.000 0.350 68 R C -1.583 174.632 176.300 -0.142 0.000 1.017 68 R CA 0.627 56.625 56.100 -0.170 0.000 0.626 68 R CB -1.896 28.345 30.300 -0.098 0.000 1.984 68 R HN 1.074 nan 8.270 nan 0.000 0.451 69 H N -0.270 118.856 119.070 0.093 0.000 2.928 69 H HA 0.491 5.047 4.556 -0.000 0.000 0.371 69 H C 0.785 176.126 175.328 0.021 0.000 1.186 69 H CA 0.032 56.135 56.048 0.092 0.000 1.134 69 H CB 1.984 31.840 29.762 0.156 0.000 1.824 69 H HN 0.461 nan 8.280 nan 0.000 0.554 70 G N 0.707 109.567 108.800 0.100 0.000 2.568 70 G HA2 0.060 4.020 3.960 -0.000 0.000 0.212 70 G HA3 0.060 4.020 3.960 -0.000 0.000 0.212 70 G C -0.314 174.538 174.900 -0.080 0.000 1.821 70 G CA 0.133 45.232 45.100 -0.002 0.000 0.904 70 G HN 0.507 nan 8.290 nan 0.000 0.566 71 D N -1.567 118.721 120.400 -0.186 0.000 2.588 71 D HA 0.543 5.183 4.640 -0.000 0.000 0.268 71 D C 0.476 176.480 176.300 -0.492 0.000 1.176 71 D CA -0.608 53.255 54.000 -0.229 0.000 1.080 71 D CB 1.473 42.164 40.800 -0.182 0.000 1.186 71 D HN 0.136 nan 8.370 nan 0.000 0.619 72 R N -0.045 120.180 120.500 -0.459 0.000 2.609 72 R HA 0.213 4.553 4.340 -0.000 0.000 0.326 72 R C -0.492 175.569 176.300 -0.399 0.000 1.090 72 R CA -0.053 55.630 56.100 -0.695 0.000 1.072 72 R CB 0.052 30.183 30.300 -0.280 0.000 1.330 72 R HN 0.342 nan 8.270 nan 0.000 0.572 73 S N -0.406 115.100 115.700 -0.324 0.000 2.128 73 S HA 0.330 4.800 4.470 -0.000 0.000 0.157 73 S C -0.561 173.972 174.600 -0.113 0.000 1.650 73 S CA -0.533 57.579 58.200 -0.146 0.000 1.269 73 S CB 0.719 63.861 63.200 -0.098 0.000 1.227 73 S HN 0.069 nan 8.310 nan 0.000 0.405 74 V N -1.206 118.664 119.914 -0.072 0.000 3.012 74 V HA 0.683 4.803 4.120 -0.000 0.000 0.307 74 V C -2.454 173.668 176.094 0.045 0.000 1.166 74 V CA -2.160 60.126 62.300 -0.023 0.000 0.974 74 V CB 1.262 33.061 31.823 -0.039 0.000 1.040 74 V HN 0.168 nan 8.190 nan 0.000 0.428 75 P HA -0.302 nan 4.420 nan 0.000 0.232 75 P C 1.510 178.822 177.300 0.020 0.000 1.135 75 P CA 3.448 66.536 63.100 -0.020 0.000 0.969 75 P CB -0.177 31.477 31.700 -0.077 0.000 0.777 76 T N -6.396 108.198 114.554 0.066 0.000 3.148 76 T HA 0.051 4.401 4.350 -0.000 0.000 0.253 76 T C 0.256 174.954 174.700 -0.005 0.000 1.134 76 T CA 0.134 62.257 62.100 0.039 0.000 1.051 76 T CB -0.732 68.155 68.868 0.032 0.000 0.959 76 T HN -0.156 nan 8.240 nan 0.000 0.525 77 F N 1.417 121.311 119.950 -0.094 0.000 2.444 77 F HA 0.529 5.056 4.527 -0.000 0.000 0.342 77 F C 0.174 175.937 175.800 -0.062 0.000 1.121 77 F CA -1.877 56.065 58.000 -0.096 0.000 0.997 77 F CB 1.515 40.442 39.000 -0.120 0.000 1.130 77 F HN -0.200 nan 8.300 nan 0.000 0.454 78 V N 3.871 123.809 119.914 0.040 0.000 2.644 78 V HA 0.211 4.331 4.120 -0.000 0.000 0.305 78 V C 1.055 177.194 176.094 0.075 0.000 1.053 78 V CA 1.714 64.033 62.300 0.032 0.000 1.186 78 V CB 0.270 32.092 31.823 -0.000 0.000 0.895 78 V HN 1.080 nan 8.190 nan 0.000 0.490 79 G N 3.590 112.419 108.800 0.049 0.000 2.179 79 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.260 79 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.260 79 G C 0.697 175.621 174.900 0.040 0.000 0.977 79 G CA 0.535 45.660 45.100 0.042 0.000 0.641 79 G HN 1.316 nan 8.290 nan 0.000 0.533 80 G N 0.029 108.866 108.800 0.063 0.000 2.679 80 G HA2 0.573 4.533 3.960 -0.000 0.000 0.158 80 G HA3 0.573 4.533 3.960 -0.000 0.000 0.158 80 G C 0.820 175.727 174.900 0.011 0.000 1.702 80 G CA 0.583 45.705 45.100 0.038 0.000 1.041 80 G HN 1.456 nan 8.290 nan 0.000 0.507 81 G N -2.335 106.466 108.800 0.002 0.000 2.537 81 G HA2 0.480 4.440 3.960 -0.000 0.000 0.308 81 G HA3 0.480 4.440 3.960 -0.000 0.000 0.308 81 G C -1.241 173.652 174.900 -0.011 0.000 1.237 81 G CA -0.441 44.655 45.100 -0.007 0.000 0.968 81 G HN 0.592 nan 8.290 nan 0.000 0.481 82 V N 1.686 121.596 119.914 -0.007 0.000 2.372 82 V HA 0.476 4.596 4.120 -0.000 0.000 0.261 82 V C 1.155 177.232 176.094 -0.028 0.000 1.055 82 V CA -0.348 61.947 62.300 -0.008 0.000 0.930 82 V CB -0.025 31.805 31.823 0.012 0.000 1.031 82 V HN 1.011 nan 8.190 nan 0.000 0.479 83 A N 4.629 127.400 122.820 -0.082 0.000 2.307 83 A HA 0.452 4.772 4.320 -0.000 0.000 0.271 83 A C 0.491 178.032 177.584 -0.071 0.000 1.188 83 A CA -0.427 51.491 52.037 -0.198 0.000 0.810 83 A CB -0.315 18.457 19.000 -0.381 0.000 1.123 83 A HN 0.817 nan 8.150 nan 0.000 0.509 84 F N -0.302 119.650 119.950 0.003 0.000 2.245 84 F HA -0.200 4.327 4.527 -0.000 0.000 0.133 84 F C 1.474 177.274 175.800 -0.001 0.000 1.114 84 F CA -0.022 57.978 58.000 -0.000 0.000 0.732 84 F CB -1.371 37.627 39.000 -0.002 0.000 0.559 84 F HN 0.715 nan 8.300 nan 0.000 0.788 85 G N 1.536 110.435 108.800 0.164 0.000 2.568 85 G HA2 0.631 4.591 3.960 -0.000 0.000 0.293 85 G HA3 0.631 4.591 3.960 -0.000 0.000 0.293 85 G C -2.634 172.311 174.900 0.076 0.000 1.347 85 G CA -1.150 44.006 45.100 0.093 0.000 1.039 85 G HN 0.129 nan 8.290 nan 0.000 0.523 86 P HA 0.447 nan 4.420 nan 0.000 0.298 86 P C -1.229 176.090 177.300 0.031 0.000 1.314 86 P CA -0.487 62.634 63.100 0.036 0.000 0.854 86 P CB 2.242 33.959 31.700 0.029 0.000 1.019 87 K N 2.872 123.288 120.400 0.027 0.000 2.350 87 K HA 0.593 4.913 4.320 -0.000 0.000 0.241 87 K C -2.493 174.120 176.600 0.021 0.000 0.994 87 K CA -2.433 53.869 56.287 0.024 0.000 0.839 87 K CB 0.231 32.745 32.500 0.024 0.000 1.244 87 K HN 0.265 nan 8.250 nan 0.000 0.443 88 P HA 0.125 nan 4.420 nan 0.000 0.268 88 P C -0.238 177.076 177.300 0.024 0.000 1.208 88 P CA 0.124 63.237 63.100 0.022 0.000 0.777 88 P CB 0.553 32.264 31.700 0.019 0.000 0.875 89 R N -0.809 119.710 120.500 0.032 0.000 3.519 89 R HA 0.603 4.943 4.340 -0.000 0.000 0.259 89 R C 0.109 176.443 176.300 0.057 0.000 0.988 89 R CA -0.719 55.405 56.100 0.039 0.000 0.836 89 R CB -0.335 29.986 30.300 0.034 0.000 1.632 89 R HN 0.210 nan 8.270 nan 0.000 0.406 90 S N -2.248 113.502 115.700 0.083 0.000 2.769 90 S HA 0.086 4.556 4.470 -0.000 0.000 0.258 90 S C -0.574 174.139 174.600 0.188 0.000 1.080 90 S CA 0.104 58.365 58.200 0.102 0.000 0.943 90 S CB 0.035 63.283 63.200 0.080 0.000 0.893 90 S HN 0.550 nan 8.310 nan 0.000 0.490 91 Y N 3.145 123.464 120.300 0.032 0.000 3.152 91 Y HA -0.196 4.354 4.550 -0.000 0.000 0.212 91 Y C -0.736 175.232 175.900 0.113 0.000 1.198 91 Y CA 0.888 59.018 58.100 0.050 0.000 1.220 91 Y CB -1.810 36.662 38.460 0.020 0.000 1.326 91 Y HN 0.358 nan 8.280 nan 0.000 0.562 92 D N 1.598 122.176 120.400 0.295 0.000 2.502 92 D HA 0.489 5.129 4.640 -0.000 0.000 0.249 92 D C -0.708 175.812 176.300 0.367 0.000 1.092 92 D CA -0.281 53.847 54.000 0.214 0.000 0.839 92 D CB 0.434 41.280 40.800 0.077 0.000 1.264 92 D HN 0.256 nan 8.370 nan 0.000 0.511 93 Y N -0.722 119.704 120.300 0.211 0.000 2.576 93 Y HA 0.643 5.193 4.550 -0.000 0.000 0.346 93 Y C -0.265 175.832 175.900 0.329 0.000 1.018 93 Y CA -1.238 57.002 58.100 0.233 0.000 1.050 93 Y CB 1.252 39.845 38.460 0.222 0.000 1.280 93 Y HN 0.179 nan 8.280 nan 0.000 0.474 94 T N 1.624 116.265 114.554 0.145 0.000 2.811 94 T HA 0.339 4.689 4.350 -0.000 0.000 0.309 94 T C -0.491 174.068 174.700 -0.234 0.000 1.005 94 T CA -0.643 61.432 62.100 -0.040 0.000 0.955 94 T CB 0.102 68.973 68.868 0.005 0.000 0.970 94 T HN 0.826 nan 8.240 nan 0.000 0.496 95 L N 5.189 125.966 121.223 -0.742 0.000 2.462 95 L HA 0.281 4.621 4.340 -0.000 0.000 0.272 95 L C -1.867 174.721 176.870 -0.470 0.000 1.166 95 L CA -2.058 52.362 54.840 -0.700 0.000 0.880 95 L CB 0.606 41.864 42.059 -1.335 0.000 1.142 95 L HN 0.460 nan 8.230 nan 0.000 0.473 96 P HA -0.111 nan 4.420 nan 0.000 0.263 96 P C 0.161 177.328 177.300 -0.222 0.000 1.162 96 P CA 0.425 63.421 63.100 -0.173 0.000 0.758 96 P CB 0.399 32.037 31.700 -0.103 0.000 0.773 97 R N 3.399 123.796 120.500 -0.171 0.000 2.091 97 R HA -0.239 4.101 4.340 -0.000 0.000 0.238 97 R C 1.936 178.161 176.300 -0.125 0.000 1.136 97 R CA 1.696 57.702 56.100 -0.157 0.000 0.959 97 R CB -0.321 29.917 30.300 -0.102 0.000 0.856 97 R HN 0.523 nan 8.270 nan 0.000 0.437 98 Q N -0.038 119.706 119.800 -0.092 0.000 2.297 98 Q HA -0.123 4.217 4.340 -0.000 0.000 0.208 98 Q C 1.676 177.634 176.000 -0.070 0.000 0.981 98 Q CA 1.481 57.244 55.803 -0.066 0.000 0.876 98 Q CB 0.277 28.986 28.738 -0.048 0.000 0.921 98 Q HN 0.329 nan 8.270 nan 0.000 0.446 99 V N -0.266 119.586 119.914 -0.103 0.000 2.599 99 V HA -0.117 4.003 4.120 -0.000 0.000 0.245 99 V C 2.000 178.032 176.094 -0.104 0.000 1.046 99 V CA 1.176 63.420 62.300 -0.092 0.000 1.065 99 V CB -0.423 31.336 31.823 -0.107 0.000 0.703 99 V HN 0.265 nan 8.190 nan 0.000 0.464 100 R N 0.214 120.608 120.500 -0.177 0.000 2.152 100 R HA -0.138 4.202 4.340 -0.000 0.000 0.232 100 R C 2.349 178.612 176.300 -0.062 0.000 1.117 100 R CA 1.086 57.091 56.100 -0.159 0.000 0.981 100 R CB -0.239 29.904 30.300 -0.262 0.000 0.870 100 R HN 0.554 nan 8.270 nan 0.000 0.451 101 Q N 0.938 120.702 119.800 -0.060 0.000 1.946 101 Q HA -0.106 4.234 4.340 -0.000 0.000 0.199 101 Q C 2.278 178.271 176.000 -0.012 0.000 0.979 101 Q CA 0.954 56.740 55.803 -0.028 0.000 0.834 101 Q CB -0.691 28.029 28.738 -0.030 0.000 0.899 101 Q HN 0.320 nan 8.270 nan 0.000 0.431 102 L N 1.069 122.283 121.223 -0.016 0.000 2.270 102 L HA -0.195 4.145 4.340 -0.000 0.000 0.217 102 L C 1.796 178.673 176.870 0.012 0.000 1.107 102 L CA 1.203 56.042 54.840 -0.002 0.000 0.772 102 L CB -0.768 41.288 42.059 -0.005 0.000 0.902 102 L HN 0.289 nan 8.230 nan 0.000 0.439 103 G N 0.676 109.482 108.800 0.010 0.000 2.950 103 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.190 103 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.190 103 G C 1.276 176.206 174.900 0.049 0.000 1.458 103 G CA 1.146 46.268 45.100 0.038 0.000 0.800 103 G HN 0.535 nan 8.290 nan 0.000 0.685 104 L N -0.855 120.401 121.223 0.056 0.000 2.081 104 L HA -0.012 4.328 4.340 -0.000 0.000 0.212 104 L C 2.957 179.851 176.870 0.040 0.000 1.080 104 L CA 2.075 56.948 54.840 0.055 0.000 0.754 104 L CB -1.254 40.838 42.059 0.056 0.000 0.893 104 L HN 0.342 nan 8.230 nan 0.000 0.433 105 A N 1.403 124.240 122.820 0.030 0.000 1.859 105 A HA -0.356 3.964 4.320 -0.000 0.000 0.218 105 A C 2.454 180.053 177.584 0.026 0.000 1.242 105 A CA 2.781 54.832 52.037 0.023 0.000 0.661 105 A CB -0.975 18.034 19.000 0.016 0.000 0.842 105 A HN 0.622 nan 8.150 nan 0.000 0.455 106 M N -0.695 118.921 119.600 0.027 0.000 2.521 106 M HA -0.143 4.337 4.480 -0.000 0.000 0.260 106 M C 1.777 178.097 176.300 0.034 0.000 1.068 106 M CA 1.547 56.865 55.300 0.029 0.000 1.060 106 M CB -0.178 32.441 32.600 0.031 0.000 1.398 106 M HN 0.491 nan 8.290 nan 0.000 0.473 107 A N -0.529 122.315 122.820 0.039 0.000 2.044 107 A HA 0.090 4.410 4.320 -0.000 0.000 0.213 107 A C 1.648 179.252 177.584 0.034 0.000 1.169 107 A CA 0.380 52.443 52.037 0.043 0.000 0.724 107 A CB -0.260 18.773 19.000 0.056 0.000 0.840 107 A HN 0.459 nan 8.150 nan 0.000 0.463 108 I N 0.370 120.958 120.570 0.031 0.000 2.163 108 I HA -0.164 4.006 4.170 -0.000 0.000 0.240 108 I C 2.874 179.004 176.117 0.022 0.000 1.081 108 I CA 1.252 62.568 61.300 0.027 0.000 1.353 108 I CB -0.635 37.380 38.000 0.025 0.000 1.054 108 I HN 0.303 nan 8.210 nan 0.000 0.407 109 A N 0.042 122.874 122.820 0.021 0.000 1.870 109 A HA -0.338 3.982 4.320 -0.000 0.000 0.219 109 A C 2.478 180.072 177.584 0.016 0.000 1.224 109 A CA 3.080 55.127 52.037 0.017 0.000 0.650 109 A CB -1.428 17.582 19.000 0.017 0.000 0.836 109 A HN 0.463 nan 8.150 nan 0.000 0.454 110 S N -0.239 115.472 115.700 0.019 0.000 2.407 110 S HA -0.312 4.158 4.470 -0.000 0.000 0.244 110 S C 2.014 176.623 174.600 0.014 0.000 1.077 110 S CA 1.759 59.970 58.200 0.018 0.000 1.159 110 S CB -0.548 62.666 63.200 0.023 0.000 1.045 110 S HN 0.562 nan 8.310 nan 0.000 0.438 111 R N 0.943 121.454 120.500 0.017 0.000 2.152 111 R HA 0.033 4.373 4.340 -0.000 0.000 0.232 111 R C 2.433 178.740 176.300 0.012 0.000 1.117 111 R CA 0.933 57.042 56.100 0.015 0.000 0.981 111 R CB -0.601 29.711 30.300 0.020 0.000 0.870 111 R HN 0.560 nan 8.270 nan 0.000 0.451 112 Q N 0.712 120.519 119.800 0.012 0.000 2.008 112 Q HA -0.110 4.230 4.340 -0.000 0.000 0.196 112 Q C 1.841 177.845 176.000 0.006 0.000 0.973 112 Q CA 1.241 57.050 55.803 0.010 0.000 0.826 112 Q CB -0.310 28.434 28.738 0.011 0.000 0.894 112 Q HN 0.511 nan 8.270 nan 0.000 0.439 113 E N 0.453 120.657 120.200 0.006 0.000 2.339 113 E HA -0.157 4.193 4.350 -0.000 0.000 0.201 113 E C 1.377 177.977 176.600 0.000 0.000 1.015 113 E CA 1.033 57.436 56.400 0.004 0.000 0.841 113 E CB -0.141 29.561 29.700 0.005 0.000 0.754 113 E HN 0.379 nan 8.360 nan 0.000 0.508 114 G N 0.516 109.316 108.800 0.001 0.000 3.069 114 G HA2 0.344 4.304 3.960 -0.000 0.000 0.205 114 G HA3 0.344 4.304 3.960 -0.000 0.000 0.205 114 G C 0.429 175.325 174.900 -0.006 0.000 1.771 114 G CA -0.080 45.018 45.100 -0.004 0.000 0.739 114 G HN 0.169 nan 8.290 nan 0.000 0.784 115 G N 1.258 110.054 108.800 -0.006 0.000 4.198 115 G HA2 0.453 4.413 3.960 -0.000 0.000 0.282 115 G HA3 0.453 4.413 3.960 -0.000 0.000 0.282 115 G C 0.309 175.208 174.900 -0.001 0.000 1.262 115 G CA -0.358 44.737 45.100 -0.008 0.000 1.473 115 G HN 0.649 nan 8.290 nan 0.000 0.624 116 K N -0.023 120.379 120.400 0.003 0.000 2.180 116 K HA 0.689 5.009 4.320 -0.000 0.000 0.251 116 K C -0.657 175.950 176.600 0.012 0.000 1.014 116 K CA -0.606 55.688 56.287 0.011 0.000 0.913 116 K CB 1.681 34.188 32.500 0.012 0.000 1.008 116 K HN 0.211 nan 8.250 nan 0.000 0.490 117 L N 0.778 122.016 121.223 0.024 0.000 2.787 117 L HA 0.256 4.596 4.340 -0.000 0.000 0.260 117 L C -1.147 175.757 176.870 0.057 0.000 0.921 117 L CA -0.932 53.927 54.840 0.031 0.000 0.984 117 L CB 1.844 43.920 42.059 0.027 0.000 1.519 117 L HN 0.766 nan 8.230 nan 0.000 0.452 118 V N 1.529 121.479 119.914 0.060 0.000 3.284 118 V HA 1.090 5.210 4.120 -0.000 0.000 0.309 118 V C -0.139 176.030 176.094 0.125 0.000 1.190 118 V CA -0.063 62.285 62.300 0.081 0.000 1.038 118 V CB 1.617 33.477 31.823 0.060 0.000 1.198 118 V HN 1.294 nan 8.190 nan 0.000 0.465 119 A N -0.114 122.787 122.820 0.135 0.000 2.540 119 A HA 0.580 4.900 4.320 -0.000 0.000 0.315 119 A C -1.292 176.378 177.584 0.143 0.000 1.037 119 A CA -0.283 51.871 52.037 0.196 0.000 0.940 119 A CB 0.791 19.994 19.000 0.338 0.000 1.262 119 A HN 1.353 nan 8.150 nan 0.000 0.377 120 V N 3.896 123.888 119.914 0.131 0.000 2.304 120 V HA 0.472 4.592 4.120 -0.000 0.000 0.269 120 V C 0.188 176.341 176.094 0.099 0.000 1.036 120 V CA 0.230 62.586 62.300 0.092 0.000 0.840 120 V CB 0.383 32.250 31.823 0.073 0.000 1.036 120 V HN 1.048 nan 8.190 nan 0.000 0.466 121 D N 3.681 124.123 120.400 0.071 0.000 10.877 121 D HA -0.135 4.505 4.640 -0.000 0.000 0.348 121 D C 0.426 176.762 176.300 0.059 0.000 3.124 121 D CA 1.255 55.288 54.000 0.054 0.000 2.670 121 D CB 0.202 41.039 40.800 0.062 0.000 1.183 121 D HN 0.821 nan 8.370 nan 0.000 0.937 122 G N 1.930 110.723 108.800 -0.012 0.000 4.959 122 G HA2 0.223 4.183 3.960 -0.000 0.000 0.297 122 G HA3 0.223 4.183 3.960 -0.000 0.000 0.297 122 G C 0.728 175.617 174.900 -0.019 0.000 1.351 122 G CA -0.237 44.793 45.100 -0.116 0.000 1.016 122 G HN 0.431 nan 8.290 nan 0.000 0.592 123 F N 2.234 122.169 119.950 -0.025 0.000 2.440 123 F HA -0.184 4.343 4.527 -0.000 0.000 0.297 123 F C 1.842 177.649 175.800 0.010 0.000 1.077 123 F CA 1.228 59.224 58.000 -0.006 0.000 1.462 123 F CB 0.188 39.200 39.000 0.020 0.000 1.101 123 F HN 0.452 nan 8.300 nan 0.000 0.584 124 D N -0.346 119.982 120.400 -0.120 0.000 2.350 124 D HA -0.168 4.472 4.640 -0.000 0.000 0.216 124 D C 1.997 178.193 176.300 -0.175 0.000 0.968 124 D CA 0.553 54.484 54.000 -0.116 0.000 0.894 124 D CB -0.007 40.919 40.800 0.209 0.000 0.909 124 D HN 0.266 nan 8.370 nan 0.000 0.520 125 I N 1.546 121.993 120.570 -0.206 0.000 3.158 125 I HA 0.115 4.285 4.170 -0.000 0.000 0.224 125 I C 1.044 177.080 176.117 -0.135 0.000 1.041 125 I CA 0.641 61.852 61.300 -0.149 0.000 1.433 125 I CB -1.524 36.390 38.000 -0.144 0.000 1.288 125 I HN 0.147 nan 8.210 nan 0.000 0.424 126 A N 2.022 124.780 122.820 -0.104 0.000 2.351 126 A HA 0.044 4.364 4.320 -0.000 0.000 0.603 126 A C 0.164 177.725 177.584 -0.039 0.000 0.487 126 A CA 0.097 52.093 52.037 -0.068 0.000 0.336 126 A CB -1.716 17.212 19.000 -0.121 0.000 3.458 126 A HN 0.695 nan 8.150 nan 0.000 0.488 127 D N -1.026 119.362 120.400 -0.020 0.000 3.672 127 D HA -0.118 4.522 4.640 -0.000 0.000 0.258 127 D C 1.239 177.514 176.300 -0.041 0.000 1.876 127 D CA 1.298 55.285 54.000 -0.023 0.000 1.168 127 D CB -1.320 39.470 40.800 -0.017 0.000 0.839 127 D HN 1.887 nan 8.370 nan 0.000 1.037 128 A N 0.089 122.885 122.820 -0.040 0.000 1.864 128 A HA 0.015 4.335 4.320 -0.000 0.000 0.213 128 A C 1.562 179.124 177.584 -0.038 0.000 1.266 128 A CA 2.791 54.794 52.037 -0.056 0.000 0.612 128 A CB -0.270 18.699 19.000 -0.052 0.000 0.940 128 A HN 0.572 nan 8.150 nan 0.000 0.463 129 K N -2.316 118.071 120.400 -0.022 0.000 10.523 129 K HA -0.350 3.970 4.320 -0.000 0.000 0.521 129 K C 1.166 177.776 176.600 0.017 0.000 0.393 129 K CA 2.646 58.931 56.287 -0.004 0.000 1.930 129 K CB -1.983 30.517 32.500 0.002 0.000 0.780 129 K HN 0.737 nan 8.250 nan 0.000 1.177 130 T N -0.868 113.718 114.554 0.054 0.000 11.675 130 T HA -0.320 4.030 4.350 -0.000 0.000 0.407 130 T C 1.277 176.067 174.700 0.151 0.000 1.535 130 T CA 3.006 65.192 62.100 0.144 0.000 2.503 130 T CB -0.968 67.935 68.868 0.057 0.000 2.785 130 T HN 0.544 nan 8.240 nan 0.000 0.895 131 K N 1.180 121.616 120.400 0.061 0.000 2.020 131 K HA -0.174 4.146 4.320 -0.000 0.000 0.212 131 K C 1.914 178.537 176.600 0.039 0.000 1.050 131 K CA 2.444 58.748 56.287 0.029 0.000 0.929 131 K CB -0.267 32.238 32.500 0.009 0.000 0.714 131 K HN 0.466 nan 8.250 nan 0.000 0.443 132 N N -0.530 118.199 118.700 0.048 0.000 2.331 132 N HA -0.135 4.605 4.740 -0.000 0.000 0.180 132 N C 1.522 177.082 175.510 0.084 0.000 1.019 132 N CA 0.728 53.805 53.050 0.046 0.000 0.881 132 N CB -0.177 38.320 38.487 0.017 0.000 0.972 132 N HN 0.290 nan 8.380 nan 0.000 0.435 133 F N 0.941 120.875 119.950 -0.027 0.000 2.216 133 F HA 0.021 4.548 4.527 -0.000 0.000 0.300 133 F C 1.567 177.427 175.800 0.100 0.000 1.085 133 F CA 1.102 59.075 58.000 -0.044 0.000 1.326 133 F CB -0.202 38.745 39.000 -0.088 0.000 1.027 133 F HN 0.067 nan 8.300 nan 0.000 0.497 134 I N -0.797 119.666 120.570 -0.178 0.000 2.233 134 I HA -0.257 3.913 4.170 -0.000 0.000 0.243 134 I C 2.719 178.790 176.117 -0.077 0.000 1.093 134 I CA 1.198 62.371 61.300 -0.210 0.000 1.380 134 I CB -1.064 36.884 38.000 -0.086 0.000 1.067 134 I HN 0.239 nan 8.210 nan 0.000 0.413 135 S N 1.935 117.632 115.700 -0.005 0.000 2.404 135 S HA -0.290 4.180 4.470 -0.000 0.000 0.230 135 S C 2.034 176.686 174.600 0.086 0.000 1.046 135 S CA 2.467 60.689 58.200 0.037 0.000 1.135 135 S CB -0.813 62.415 63.200 0.047 0.000 1.056 135 S HN 0.641 nan 8.310 nan 0.000 0.426 136 W N 2.938 124.170 121.300 -0.114 0.000 2.290 136 W HA -0.280 4.380 4.660 -0.000 0.000 0.328 136 W C 2.257 178.704 176.519 -0.120 0.000 1.272 136 W CA 2.360 59.647 57.345 -0.097 0.000 1.262 136 W CB -1.603 27.817 29.460 -0.066 0.000 1.151 136 W HN 0.491 nan 8.180 nan 0.000 0.473 137 A N 1.787 124.686 122.820 0.133 0.000 1.894 137 A HA -0.365 3.955 4.320 -0.000 0.000 0.220 137 A C 2.115 179.602 177.584 -0.162 0.000 1.237 137 A CA 3.282 55.263 52.037 -0.094 0.000 0.660 137 A CB -1.232 17.741 19.000 -0.045 0.000 0.835 137 A HN 0.514 nan 8.150 nan 0.000 0.461 138 K N -0.962 119.393 120.400 -0.075 0.000 1.981 138 K HA -0.224 4.096 4.320 -0.000 0.000 0.228 138 K C 1.869 178.398 176.600 -0.118 0.000 1.050 138 K CA 1.722 57.970 56.287 -0.064 0.000 1.001 138 K CB -0.396 32.087 32.500 -0.028 0.000 0.738 138 K HN 0.529 nan 8.250 nan 0.000 0.447 139 Q N 0.800 120.524 119.800 -0.126 0.000 2.561 139 Q HA -0.047 4.293 4.340 -0.000 0.000 0.217 139 Q C 0.751 176.597 176.000 -0.256 0.000 0.980 139 Q CA 0.768 56.482 55.803 -0.148 0.000 0.927 139 Q CB -0.271 28.403 28.738 -0.106 0.000 0.980 139 Q HN 0.354 nan 8.270 nan 0.000 0.525 140 N N -0.613 117.868 118.700 -0.364 0.000 2.236 140 N HA 0.077 4.817 4.740 -0.000 0.000 0.196 140 N C 0.741 176.064 175.510 -0.312 0.000 1.114 140 N CA 0.724 53.459 53.050 -0.525 0.000 0.859 140 N CB 1.241 39.090 38.487 -1.064 0.000 0.982 140 N HN 0.415 nan 8.380 nan 0.000 0.493 141 G N 0.922 109.598 108.800 -0.207 0.000 2.217 141 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.246 141 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.246 141 G C 0.171 175.001 174.900 -0.116 0.000 0.990 141 G CA -0.250 44.766 45.100 -0.139 0.000 0.627 141 G HN 0.277 nan 8.290 nan 0.000 0.522 142 L N 2.270 123.422 121.223 -0.119 0.000 2.384 142 L HA 0.228 4.568 4.340 -0.000 0.000 0.258 142 L C 1.293 178.131 176.870 -0.053 0.000 1.266 142 L CA -0.505 54.289 54.840 -0.076 0.000 1.162 142 L CB -0.118 41.928 42.059 -0.022 0.000 1.375 142 L HN 0.125 nan 8.230 nan 0.000 0.420 143 D N 2.911 123.259 120.400 -0.087 0.000 2.127 143 D HA -0.195 4.445 4.640 -0.000 0.000 0.190 143 D C 1.517 177.796 176.300 -0.034 0.000 1.000 143 D CA 1.960 55.923 54.000 -0.061 0.000 0.839 143 D CB 0.285 41.027 40.800 -0.097 0.000 0.955 143 D HN 0.748 nan 8.370 nan 0.000 0.446 144 G N -1.191 107.402 108.800 -0.345 0.000 2.215 144 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.187 144 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.187 144 G C 0.581 174.714 174.900 -1.278 0.000 1.039 144 G CA 0.316 44.759 45.100 -1.096 0.000 0.771 144 G HN 0.230 nan 8.290 nan 0.000 0.507 145 T N 0.367 114.518 114.554 -0.672 0.000 3.044 145 T HA 0.368 4.718 4.350 -0.000 0.000 0.260 145 T C 0.058 174.536 174.700 -0.370 0.000 1.019 145 T CA 0.334 62.160 62.100 -0.456 0.000 0.921 145 T CB 0.764 69.485 68.868 -0.245 0.000 1.053 145 T HN 0.274 nan 8.240 nan 0.000 0.533 146 E N 1.381 121.338 120.200 -0.406 0.000 2.331 146 E HA 0.356 4.706 4.350 -0.000 0.000 0.275 146 E C -0.861 175.644 176.600 -0.158 0.000 0.895 146 E CA -0.691 55.573 56.400 -0.227 0.000 0.753 146 E CB 1.702 31.315 29.700 -0.145 0.000 1.216 146 E HN 0.127 nan 8.360 nan 0.000 0.434 147 K N 1.158 121.527 120.400 -0.051 0.000 2.402 147 K HA 0.237 4.557 4.320 -0.000 0.000 0.285 147 K C -0.257 176.431 176.600 0.147 0.000 1.054 147 K CA -0.024 56.318 56.287 0.091 0.000 1.001 147 K CB 0.358 32.900 32.500 0.069 0.000 0.946 147 K HN 0.148 nan 8.250 nan 0.000 0.473 148 V N 4.611 124.631 119.914 0.177 0.000 2.459 148 V HA 0.327 4.447 4.120 -0.000 0.000 0.295 148 V C -0.624 175.464 176.094 -0.009 0.000 1.029 148 V CA -1.138 61.227 62.300 0.109 0.000 0.874 148 V CB 1.391 33.303 31.823 0.149 0.000 0.985 148 V HN 0.495 nan 8.190 nan 0.000 0.438 149 L N 5.859 127.029 121.223 -0.088 0.000 2.313 149 L HA 0.689 5.029 4.340 -0.000 0.000 0.283 149 L C -0.987 175.849 176.870 -0.056 0.000 1.013 149 L CA -0.366 54.338 54.840 -0.227 0.000 0.816 149 L CB 1.372 43.254 42.059 -0.295 0.000 1.236 149 L HN 0.535 nan 8.230 nan 0.000 0.419 150 L N 6.539 127.739 121.223 -0.039 0.000 2.301 150 L HA 0.494 4.834 4.340 -0.000 0.000 0.278 150 L C -0.414 176.448 176.870 -0.012 0.000 1.022 150 L CA -0.121 54.728 54.840 0.016 0.000 0.854 150 L CB 1.477 43.565 42.059 0.047 0.000 1.226 150 L HN 0.344 nan 8.230 nan 0.000 0.429 151 V N 2.361 122.276 119.914 0.002 0.000 2.567 151 V HA 0.832 4.952 4.120 -0.000 0.000 0.289 151 V C 0.358 176.454 176.094 0.004 0.000 1.049 151 V CA -0.219 62.080 62.300 -0.002 0.000 0.969 151 V CB 1.588 33.416 31.823 0.007 0.000 0.995 151 V HN 0.828 nan 8.190 nan 0.000 0.471 152 T N 2.436 116.986 114.554 -0.007 0.000 3.163 152 T HA 0.110 4.460 4.350 -0.000 0.000 0.378 152 T C -0.682 174.005 174.700 -0.022 0.000 1.794 152 T CA -0.530 61.564 62.100 -0.009 0.000 1.055 152 T CB 0.961 69.822 68.868 -0.012 0.000 1.792 152 T HN 0.721 nan 8.240 nan 0.000 0.504 153 D N 1.830 122.219 120.400 -0.018 0.000 1.992 153 D HA 0.228 4.868 4.640 -0.000 0.000 0.304 153 D C -0.048 176.231 176.300 -0.035 0.000 1.099 153 D CA 1.365 55.351 54.000 -0.022 0.000 0.846 153 D CB -0.060 40.731 40.800 -0.014 0.000 1.011 153 D HN 0.954 nan 8.370 nan 0.000 0.336 154 D N 0.356 120.737 120.400 -0.032 0.000 3.400 154 D HA -0.196 4.444 4.640 -0.000 0.000 0.226 154 D C 0.377 176.643 176.300 -0.057 0.000 1.152 154 D CA 0.348 54.323 54.000 -0.042 0.000 1.008 154 D CB -1.001 39.769 40.800 -0.049 0.000 0.866 154 D HN 0.334 nan 8.370 nan 0.000 0.402 155 E N 1.489 121.661 120.200 -0.048 0.000 2.045 155 E HA -0.266 4.084 4.350 -0.000 0.000 0.212 155 E C 1.719 178.276 176.600 -0.072 0.000 1.039 155 E CA 2.123 58.491 56.400 -0.053 0.000 0.860 155 E CB -0.072 29.604 29.700 -0.040 0.000 0.776 155 E HN 0.504 nan 8.360 nan 0.000 0.467 156 N N -0.319 118.342 118.700 -0.065 0.000 2.258 156 N HA -0.176 4.564 4.740 -0.000 0.000 0.187 156 N C 1.873 177.313 175.510 -0.116 0.000 1.012 156 N CA 1.793 54.798 53.050 -0.076 0.000 0.870 156 N CB -0.680 37.775 38.487 -0.053 0.000 0.977 156 N HN 0.483 nan 8.380 nan 0.000 0.434 157 T N -0.277 114.200 114.554 -0.129 0.000 2.614 157 T HA -0.085 4.265 4.350 -0.000 0.000 0.263 157 T C 1.905 176.441 174.700 -0.274 0.000 1.055 157 T CA 0.758 62.743 62.100 -0.192 0.000 1.162 157 T CB -0.397 68.368 68.868 -0.172 0.000 0.863 157 T HN 0.167 nan 8.240 nan 0.000 0.414 158 R N 1.135 121.499 120.500 -0.226 0.000 2.119 158 R HA -0.109 4.231 4.340 -0.000 0.000 0.246 158 R C 2.787 178.929 176.300 -0.264 0.000 1.146 158 R CA 1.593 57.544 56.100 -0.247 0.000 0.962 158 R CB -0.617 29.592 30.300 -0.152 0.000 0.863 158 R HN 0.432 nan 8.270 nan 0.000 0.442 159 R N 1.255 121.639 120.500 -0.194 0.000 2.407 159 R HA -0.137 4.203 4.340 -0.000 0.000 0.241 159 R C -0.282 175.897 176.300 -0.202 0.000 1.180 159 R CA 1.176 57.181 56.100 -0.159 0.000 1.048 159 R CB -0.057 30.173 30.300 -0.117 0.000 0.847 159 R HN 0.173 nan 8.270 nan 0.000 0.488 160 A N 0.209 122.822 122.820 -0.344 0.000 2.511 160 A HA 0.622 4.942 4.320 -0.000 0.000 0.340 160 A C -0.641 176.505 177.584 -0.730 0.000 1.396 160 A CA 0.135 51.905 52.037 -0.444 0.000 0.887 160 A CB 0.974 19.686 19.000 -0.480 0.000 1.145 160 A HN 0.274 nan 8.150 nan 0.000 0.497 161 A N 2.542 125.177 122.820 -0.308 0.000 1.757 161 A HA 0.336 4.656 4.320 -0.000 0.000 0.239 161 A C 0.009 177.564 177.584 -0.049 0.000 1.739 161 A CA -0.233 51.717 52.037 -0.145 0.000 1.801 161 A CB -0.270 18.598 19.000 -0.220 0.000 0.739 161 A HN 0.699 nan 8.150 nan 0.000 0.864 162 R N 1.477 121.962 120.500 -0.025 0.000 2.565 162 R HA 0.084 4.424 4.340 -0.000 0.000 0.347 162 R C -0.466 175.814 176.300 -0.032 0.000 1.010 162 R CA 0.207 56.292 56.100 -0.025 0.000 1.126 162 R CB 0.109 30.388 30.300 -0.036 0.000 1.331 162 R HN 0.775 nan 8.270 nan 0.000 0.552 163 N N 0.931 119.611 118.700 -0.033 0.000 2.438 163 N HA 0.053 4.793 4.740 -0.000 0.000 0.282 163 N C 0.924 176.414 175.510 -0.033 0.000 1.037 163 N CA -0.301 52.666 53.050 -0.138 0.000 0.942 163 N CB 1.877 40.178 38.487 -0.311 0.000 1.136 163 N HN -0.086 nan 8.380 nan 0.000 0.481 164 V N 0.970 120.865 119.914 -0.033 0.000 4.131 164 V HA -0.090 4.030 4.120 -0.000 0.000 0.266 164 V C 1.942 178.280 176.094 0.406 0.000 0.870 164 V CA 0.876 63.262 62.300 0.143 0.000 0.868 164 V CB -1.374 30.528 31.823 0.131 0.000 1.173 164 V HN 0.902 nan 8.190 nan 0.000 0.404 165 S N -0.713 115.257 115.700 0.449 0.000 2.681 165 S HA -0.305 4.165 4.470 -0.000 0.000 0.335 165 S C 1.309 176.166 174.600 0.429 0.000 1.346 165 S CA 2.766 61.217 58.200 0.420 0.000 1.104 165 S CB -0.792 62.635 63.200 0.377 0.000 0.931 165 S HN 0.714 nan 8.310 nan 0.000 0.469 166 W N 1.296 122.645 121.300 0.083 0.000 1.428 166 W HA 0.070 4.730 4.660 -0.000 0.000 0.268 166 W C 1.684 178.288 176.519 0.140 0.000 0.795 166 W CA 0.757 58.160 57.345 0.097 0.000 0.926 166 W CB -1.297 28.222 29.460 0.097 0.000 1.034 166 W HN 0.323 nan 8.180 nan 0.000 0.533 167 V N -0.679 119.524 119.914 0.482 0.000 3.295 167 V HA 0.591 4.711 4.120 -0.000 0.000 0.308 167 V C -0.322 175.895 176.094 0.206 0.000 1.068 167 V CA -0.695 61.784 62.300 0.299 0.000 1.062 167 V CB 1.237 33.273 31.823 0.355 0.000 1.162 167 V HN 0.245 nan 8.190 nan 0.000 0.456 168 S N 0.519 116.240 115.700 0.034 0.000 2.689 168 S HA 0.554 5.024 4.470 -0.000 0.000 0.274 168 S C -0.781 173.767 174.600 -0.087 0.000 1.176 168 S CA -0.491 57.695 58.200 -0.023 0.000 1.014 168 S CB 1.198 64.343 63.200 -0.093 0.000 1.071 168 S HN 0.908 nan 8.310 nan 0.000 0.478 169 V N 4.313 124.200 119.914 -0.045 0.000 3.237 169 V HA 0.511 4.631 4.120 -0.000 0.000 0.305 169 V C -0.285 175.776 176.094 -0.055 0.000 1.096 169 V CA -0.185 62.077 62.300 -0.062 0.000 1.130 169 V CB 1.127 32.907 31.823 -0.073 0.000 1.048 169 V HN 0.782 nan 8.190 nan 0.000 0.484 170 L N 4.067 125.261 121.223 -0.049 0.000 2.973 170 L HA 0.432 4.772 4.340 -0.000 0.000 0.254 170 L C -2.641 174.215 176.870 -0.024 0.000 0.947 170 L CA -0.736 54.086 54.840 -0.031 0.000 1.064 170 L CB 1.709 43.749 42.059 -0.031 0.000 1.534 170 L HN 0.401 nan 8.230 nan 0.000 0.504 171 P HA 0.045 nan 4.420 nan 0.000 0.273 171 P C 0.484 177.779 177.300 -0.007 0.000 1.252 171 P CA -0.130 62.960 63.100 -0.017 0.000 0.809 171 P CB 0.403 32.094 31.700 -0.015 0.000 1.017 172 V N -0.425 119.485 119.914 -0.007 0.000 4.655 172 V HA -0.306 3.814 4.120 -0.000 0.000 0.156 172 V C 1.240 177.336 176.094 0.005 0.000 0.688 172 V CA 1.664 63.963 62.300 -0.002 0.000 0.814 172 V CB -2.759 29.063 31.823 -0.001 0.000 0.747 172 V HN 0.916 nan 8.190 nan 0.000 0.622 173 A N -0.993 121.831 122.820 0.006 0.000 2.826 173 A HA -0.180 4.140 4.320 -0.000 0.000 0.274 173 A C 1.353 178.947 177.584 0.017 0.000 1.443 173 A CA 0.944 52.988 52.037 0.012 0.000 0.833 173 A CB -1.668 17.340 19.000 0.013 0.000 1.023 173 A HN 1.866 nan 8.150 nan 0.000 0.600 174 G N 0.034 108.844 108.800 0.016 0.000 3.471 174 G HA2 0.484 4.444 3.960 -0.000 0.000 0.254 174 G HA3 0.484 4.444 3.960 -0.000 0.000 0.254 174 G C 0.815 175.734 174.900 0.032 0.000 1.199 174 G CA 0.737 45.851 45.100 0.023 0.000 1.683 174 G HN 1.900 nan 8.290 nan 0.000 0.625 175 V N -0.854 119.080 119.914 0.033 0.000 4.144 175 V HA 0.354 4.474 4.120 -0.000 0.000 0.277 175 V C 0.336 176.468 176.094 0.064 0.000 0.930 175 V CA -0.023 62.301 62.300 0.041 0.000 0.946 175 V CB 0.176 32.022 31.823 0.039 0.000 1.191 175 V HN 0.509 nan 8.190 nan 0.000 0.434 176 N N -3.473 115.275 118.700 0.080 0.000 5.094 176 N HA 0.125 4.865 4.740 -0.000 0.000 0.159 176 N C -0.344 175.249 175.510 0.138 0.000 1.016 176 N CA 0.223 53.344 53.050 0.118 0.000 1.158 176 N CB 0.639 39.206 38.487 0.133 0.000 1.540 176 N HN 0.486 nan 8.380 nan 0.000 0.969 177 V N 2.590 122.596 119.914 0.154 0.000 2.313 177 V HA -0.332 3.788 4.120 -0.000 0.000 0.253 177 V C 1.834 178.038 176.094 0.183 0.000 1.070 177 V CA 2.429 64.821 62.300 0.154 0.000 1.057 177 V CB -1.103 30.824 31.823 0.174 0.000 0.653 177 V HN 0.771 nan 8.190 nan 0.000 0.450 178 Y N 1.480 121.827 120.300 0.079 0.000 2.073 178 Y HA -0.255 4.295 4.550 -0.000 0.000 0.257 178 Y C 2.566 178.518 175.900 0.087 0.000 1.093 178 Y CA 1.860 60.001 58.100 0.067 0.000 1.076 178 Y CB -1.027 37.457 38.460 0.039 0.000 0.984 178 Y HN 0.295 nan 8.280 nan 0.000 0.478 179 D N 0.660 121.055 120.400 -0.008 0.000 2.268 179 D HA -0.341 4.299 4.640 -0.000 0.000 0.189 179 D C 2.357 178.688 176.300 0.051 0.000 1.010 179 D CA 2.441 56.433 54.000 -0.013 0.000 0.862 179 D CB -0.812 40.029 40.800 0.069 0.000 0.943 179 D HN 0.576 nan 8.370 nan 0.000 0.451 180 I N 0.455 121.049 120.570 0.041 0.000 2.087 180 I HA -0.302 3.868 4.170 -0.000 0.000 0.240 180 I C 2.347 178.485 176.117 0.036 0.000 1.054 180 I CA 1.389 62.713 61.300 0.040 0.000 1.311 180 I CB -0.112 37.914 38.000 0.042 0.000 1.024 180 I HN -0.014 nan 8.210 nan 0.000 0.402 181 L N 1.432 122.667 121.223 0.019 0.000 2.353 181 L HA -0.160 4.180 4.340 -0.000 0.000 0.220 181 L C 2.589 179.425 176.870 -0.057 0.000 1.133 181 L CA 1.564 56.406 54.840 0.003 0.000 0.798 181 L CB -1.156 40.923 42.059 0.034 0.000 0.922 181 L HN 0.298 nan 8.230 nan 0.000 0.445 182 R N -1.403 119.020 120.500 -0.129 0.000 2.064 182 R HA -0.100 4.240 4.340 -0.000 0.000 0.228 182 R C 0.303 176.500 176.300 -0.171 0.000 1.144 182 R CA 0.944 56.885 56.100 -0.265 0.000 0.932 182 R CB -0.185 29.843 30.300 -0.453 0.000 0.833 182 R HN 0.363 nan 8.270 nan 0.000 0.429 183 H N 0.411 119.413 119.070 -0.113 0.000 2.509 183 H HA 0.110 4.666 4.556 -0.000 0.000 0.359 183 H C 0.596 175.897 175.328 -0.046 0.000 1.253 183 H CA -0.245 55.767 56.048 -0.061 0.000 1.373 183 H CB 0.676 30.421 29.762 -0.028 0.000 1.555 183 H HN 0.162 nan 8.280 nan 0.000 0.586 184 D N 0.660 121.117 120.400 0.096 0.000 1.966 184 D HA -0.066 4.574 4.640 -0.000 0.000 0.256 184 D C 0.360 176.682 176.300 0.036 0.000 0.991 184 D CA 0.876 54.895 54.000 0.032 0.000 0.928 184 D CB 0.213 41.011 40.800 -0.003 0.000 1.166 184 D HN 0.303 nan 8.370 nan 0.000 0.469 185 R N 0.813 121.329 120.500 0.026 0.000 2.543 185 R HA 0.275 4.615 4.340 -0.000 0.000 0.277 185 R C -0.024 176.297 176.300 0.034 0.000 1.074 185 R CA -0.540 55.573 56.100 0.022 0.000 1.076 185 R CB 0.136 30.441 30.300 0.009 0.000 0.993 185 R HN 0.188 nan 8.270 nan 0.000 0.459 186 L N 2.116 123.357 121.223 0.030 0.000 2.309 186 L HA 0.287 4.627 4.340 -0.000 0.000 0.282 186 L C -0.229 176.669 176.870 0.046 0.000 1.036 186 L CA -0.334 54.524 54.840 0.030 0.000 0.806 186 L CB 1.892 43.967 42.059 0.026 0.000 1.220 186 L HN 0.336 nan 8.230 nan 0.000 0.429 187 V N 7.241 127.191 119.914 0.060 0.000 2.615 187 V HA 0.126 4.245 4.120 -0.000 0.000 0.308 187 V C 1.515 177.656 176.094 0.079 0.000 1.257 187 V CA -0.025 62.334 62.300 0.097 0.000 1.454 187 V CB -0.241 31.674 31.823 0.154 0.000 1.537 187 V HN 0.868 nan 8.190 nan 0.000 0.566 188 I N 0.018 120.623 120.570 0.058 0.000 2.231 188 I HA -0.357 3.813 4.170 -0.000 0.000 0.251 188 I C 1.849 177.998 176.117 0.052 0.000 1.076 188 I CA 1.666 62.993 61.300 0.047 0.000 1.347 188 I CB -0.461 37.564 38.000 0.042 0.000 1.038 188 I HN 0.670 nan 8.210 nan 0.000 0.429 189 D N 0.930 121.375 120.400 0.076 0.000 3.574 189 D HA -0.357 4.283 4.640 -0.000 0.000 0.153 189 D C 0.570 176.904 176.300 0.057 0.000 0.965 189 D CA 1.824 55.873 54.000 0.082 0.000 1.047 189 D CB -0.592 40.250 40.800 0.071 0.000 0.492 189 D HN 0.418 nan 8.370 nan 0.000 0.492 190 A N 0.483 123.328 122.820 0.041 0.000 2.494 190 A HA 0.218 4.538 4.320 -0.000 0.000 0.291 190 A C 1.382 178.984 177.584 0.031 0.000 0.951 190 A CA 1.834 53.889 52.037 0.030 0.000 1.099 190 A CB -0.571 18.440 19.000 0.018 0.000 0.783 190 A HN 0.991 nan 8.150 nan 0.000 0.433 191 A N 2.951 125.791 122.820 0.032 0.000 2.258 191 A HA 0.326 4.646 4.320 -0.000 0.000 0.206 191 A C 2.026 179.623 177.584 0.021 0.000 1.222 191 A CA 1.433 53.487 52.037 0.028 0.000 0.822 191 A CB -0.758 18.259 19.000 0.029 0.000 0.804 191 A HN 1.805 nan 8.150 nan 0.000 0.483 192 A N 0.363 123.194 122.820 0.019 0.000 1.844 192 A HA -0.161 4.159 4.320 -0.000 0.000 0.214 192 A C 1.973 179.566 177.584 0.014 0.000 1.217 192 A CA 1.579 53.624 52.037 0.014 0.000 0.644 192 A CB -0.910 18.097 19.000 0.012 0.000 0.850 192 A HN 0.816 nan 8.150 nan 0.000 0.456 193 L N -0.518 120.714 121.223 0.015 0.000 2.456 193 L HA -0.006 4.334 4.340 -0.000 0.000 0.224 193 L C 1.039 177.919 176.870 0.017 0.000 1.148 193 L CA 0.967 55.816 54.840 0.015 0.000 0.825 193 L CB -0.081 41.988 42.059 0.017 0.000 0.937 193 L HN 0.603 nan 8.230 nan 0.000 0.450 194 E N 2.011 122.222 120.200 0.019 0.000 2.136 194 E HA 0.340 4.690 4.350 -0.000 0.000 0.246 194 E C -0.737 175.874 176.600 0.019 0.000 1.017 194 E CA -0.288 56.124 56.400 0.020 0.000 0.883 194 E CB -0.075 29.639 29.700 0.025 0.000 1.199 194 E HN 0.361 nan 8.360 nan 0.000 0.447 195 I N 0.196 120.775 120.570 0.015 0.000 6.037 195 I HA -0.111 4.059 4.170 -0.000 0.000 0.311 195 I C -1.534 174.589 176.117 0.011 0.000 1.820 195 I CA -0.615 60.693 61.300 0.013 0.000 2.037 195 I CB -1.378 36.631 38.000 0.015 0.000 3.428 195 I HN 0.183 nan 8.210 nan 0.000 0.169 196 V N 3.305 123.225 119.914 0.009 0.000 2.922 196 V HA 0.050 4.170 4.120 -0.000 0.000 0.426 196 V C -0.346 175.752 176.094 0.007 0.000 0.682 196 V CA 0.820 63.124 62.300 0.008 0.000 1.957 196 V CB 0.459 32.286 31.823 0.007 0.000 2.455 196 V HN 1.207 nan 8.190 nan 0.000 0.485 197 E N 3.949 124.152 120.200 0.005 0.000 2.412 197 E HA 0.680 5.030 4.350 -0.000 0.000 0.279 197 E C -0.516 176.086 176.600 0.003 0.000 0.984 197 E CA 0.028 56.430 56.400 0.004 0.000 0.788 197 E CB 2.504 32.206 29.700 0.004 0.000 1.277 197 E HN 0.803 nan 8.360 nan 0.000 0.455 198 E N 0.000 120.201 120.200 0.002 0.000 2.725 198 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 198 E CA 0.000 56.400 56.400 0.000 0.000 0.976 198 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 198 E HN 0.000 nan 8.360 nan 0.000 0.440