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 3pyo_1_M DATA FIRST_RESID 6 DATA SEQUENCE RMKYRKQQRG RLKGATKGGD YVAFGDFGLV ALEPAWITAQ QIEAARVAMV DATA SEQUENCE RHFRRGGKIF IRIFPDKPYT KKPLEVRMGK GKGNVEGYVA VVKPGRVMFE DATA SEQUENCE VAGVTEEQAM EALRIAGHKL PIKTKIVRRD AYDEAQ 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 6 R HA 0.000 nan 4.340 nan 0.000 0.208 6 R C 0.000 176.282 176.300 -0.030 0.000 0.893 6 R CA 0.000 56.069 56.100 -0.052 0.000 0.921 6 R CB 0.000 30.197 30.300 -0.171 0.000 0.687 7 M N 0.640 120.221 119.600 -0.032 0.000 2.412 7 M HA 0.172 4.652 4.480 -0.000 0.000 0.246 7 M C -1.772 174.523 176.300 -0.008 0.000 0.900 7 M CA 0.041 55.339 55.300 -0.004 0.000 0.825 7 M CB 0.811 33.415 32.600 0.006 0.000 2.004 7 M HN 0.761 nan 8.290 nan 0.000 0.557 8 K N 2.199 122.606 120.400 0.012 0.000 3.012 8 K HA 0.238 4.558 4.320 -0.000 0.000 0.294 8 K C -1.555 175.103 176.600 0.097 0.000 2.966 8 K CA 0.205 56.489 56.287 -0.006 0.000 1.602 8 K CB 0.473 32.897 32.500 -0.128 0.000 3.180 8 K HN 0.966 nan 8.250 nan 0.000 0.307 9 Y N -0.544 119.773 120.300 0.029 0.000 2.810 9 Y HA 0.517 5.067 4.550 -0.000 0.000 0.355 9 Y C 0.343 176.264 175.900 0.034 0.000 1.211 9 Y CA -1.405 56.712 58.100 0.028 0.000 1.112 9 Y CB 0.332 38.803 38.460 0.017 0.000 1.383 9 Y HN 0.081 nan 8.280 nan 0.000 0.458 10 R N 1.617 122.318 120.500 0.335 0.000 2.264 10 R HA -0.106 4.234 4.340 -0.000 0.000 0.223 10 R C -0.445 175.919 176.300 0.107 0.000 1.090 10 R CA 1.983 58.186 56.100 0.171 0.000 0.857 10 R CB -1.020 29.355 30.300 0.125 0.000 0.835 10 R HN 0.858 nan 8.270 nan 0.000 0.428 11 K N 0.434 120.900 120.400 0.111 0.000 2.328 11 K HA 0.404 4.724 4.320 -0.000 0.000 0.246 11 K C -0.300 176.317 176.600 0.028 0.000 0.955 11 K CA -0.521 55.783 56.287 0.029 0.000 0.817 11 K CB 2.293 34.798 32.500 0.008 0.000 1.208 11 K HN 0.078 nan 8.250 nan 0.000 0.432 12 Q N 1.055 120.835 119.800 -0.033 0.000 2.451 12 Q HA 0.220 4.560 4.340 -0.000 0.000 0.281 12 Q C -1.020 174.952 176.000 -0.046 0.000 1.099 12 Q CA -1.125 54.656 55.803 -0.038 0.000 0.806 12 Q CB 2.459 31.149 28.738 -0.079 0.000 1.419 12 Q HN 0.387 nan 8.270 nan 0.000 0.427 13 Q N 0.534 120.323 119.800 -0.018 0.000 2.539 13 Q HA -0.097 4.243 4.340 -0.000 0.000 0.268 13 Q C 0.713 176.709 176.000 -0.008 0.000 1.109 13 Q CA 1.008 56.811 55.803 -0.000 0.000 0.968 13 Q CB 0.580 29.331 28.738 0.022 0.000 1.309 13 Q HN 0.439 nan 8.270 nan 0.000 0.497 14 R N 0.379 120.912 120.500 0.055 0.000 2.055 14 R HA 0.201 4.541 4.340 -0.000 0.000 0.226 14 R C 0.216 176.679 176.300 0.272 0.000 1.135 14 R CA 0.983 57.188 56.100 0.175 0.000 0.959 14 R CB -0.453 29.987 30.300 0.234 0.000 0.854 14 R HN 0.930 nan 8.270 nan 0.000 0.431 15 G N 0.531 109.443 108.800 0.187 0.000 2.801 15 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.686 15 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.686 15 G C -0.902 174.130 174.900 0.220 0.000 1.507 15 G CA -0.021 45.186 45.100 0.178 0.000 0.980 15 G HN 0.379 nan 8.290 nan 0.000 0.589 16 R N 0.128 120.706 120.500 0.130 0.000 2.720 16 R HA 0.673 5.013 4.340 -0.000 0.000 0.272 16 R C 0.276 176.623 176.300 0.079 0.000 0.991 16 R CA -1.091 55.055 56.100 0.077 0.000 1.010 16 R CB 0.601 30.920 30.300 0.032 0.000 1.141 16 R HN 0.515 nan 8.270 nan 0.000 0.494 17 L N 4.392 125.628 121.223 0.021 0.000 2.315 17 L HA 0.327 4.667 4.340 -0.000 0.000 0.278 17 L C 0.589 177.462 176.870 0.005 0.000 1.088 17 L CA -0.444 54.409 54.840 0.023 0.000 0.899 17 L CB 0.742 42.782 42.059 -0.030 0.000 1.277 17 L HN 0.612 nan 8.230 nan 0.000 0.431 18 K N 1.547 121.959 120.400 0.020 0.000 2.991 18 K HA 0.230 4.550 4.320 -0.000 0.000 0.338 18 K C 1.009 177.612 176.600 0.006 0.000 1.038 18 K CA 0.019 56.313 56.287 0.010 0.000 1.099 18 K CB 0.101 32.611 32.500 0.017 0.000 1.090 18 K HN 0.609 nan 8.250 nan 0.000 0.449 19 G N -0.354 108.450 108.800 0.006 0.000 2.720 19 G HA2 0.113 4.073 3.960 -0.000 0.000 0.237 19 G HA3 0.113 4.073 3.960 -0.000 0.000 0.237 19 G C 0.300 175.203 174.900 0.005 0.000 1.239 19 G CA 0.274 45.376 45.100 0.003 0.000 0.847 19 G HN 0.563 nan 8.290 nan 0.000 0.593 20 A N 0.834 123.654 122.820 0.001 0.000 2.310 20 A HA 0.280 4.600 4.320 -0.000 0.000 0.230 20 A C 2.021 179.606 177.584 0.002 0.000 1.294 20 A CA 1.084 53.122 52.037 0.001 0.000 0.898 20 A CB -1.053 17.945 19.000 -0.004 0.000 0.917 20 A HN 1.030 nan 8.150 nan 0.000 0.491 21 T N -1.219 113.338 114.554 0.006 0.000 2.893 21 T HA -0.195 4.155 4.350 -0.000 0.000 0.208 21 T C 1.707 176.410 174.700 0.005 0.000 1.414 21 T CA 1.256 63.360 62.100 0.007 0.000 1.641 21 T CB -0.305 68.569 68.868 0.010 0.000 0.974 21 T HN 0.182 nan 8.240 nan 0.000 0.361 22 K N 2.074 122.479 120.400 0.007 0.000 2.228 22 K HA -0.041 4.279 4.320 -0.000 0.000 0.205 22 K C 1.524 178.120 176.600 -0.007 0.000 1.045 22 K CA 1.101 57.389 56.287 0.002 0.000 0.931 22 K CB -1.310 31.194 32.500 0.008 0.000 0.727 22 K HN 0.720 nan 8.250 nan 0.000 0.458 23 G N 0.566 109.366 108.800 -0.001 0.000 2.661 23 G HA2 0.377 4.337 3.960 -0.000 0.000 0.292 23 G HA3 0.377 4.337 3.960 -0.000 0.000 0.292 23 G C -0.068 174.822 174.900 -0.017 0.000 0.781 23 G CA 0.478 45.575 45.100 -0.005 0.000 1.860 23 G HN 0.356 nan 8.290 nan 0.000 0.512 24 G N 1.448 110.227 108.800 -0.036 0.000 2.318 24 G HA2 0.377 4.337 3.960 -0.000 0.000 0.302 24 G HA3 0.377 4.337 3.960 -0.000 0.000 0.302 24 G C -1.015 173.836 174.900 -0.082 0.000 1.633 24 G CA -0.479 44.595 45.100 -0.044 0.000 0.965 24 G HN 0.371 nan 8.290 nan 0.000 0.698 25 D N -0.932 119.400 120.400 -0.114 0.000 4.515 25 D HA 0.490 5.130 4.640 -0.000 0.000 0.237 25 D C -0.884 175.336 176.300 -0.134 0.000 1.726 25 D CA 0.545 54.380 54.000 -0.275 0.000 1.128 25 D CB 0.809 41.317 40.800 -0.488 0.000 1.677 25 D HN 0.909 nan 8.370 nan 0.000 0.603 26 Y N -1.184 119.118 120.300 0.004 0.000 2.521 26 Y HA 0.434 4.984 4.550 -0.000 0.000 0.326 26 Y C -0.792 175.109 175.900 0.001 0.000 1.176 26 Y CA -1.412 56.688 58.100 -0.000 0.000 1.079 26 Y CB 0.291 38.749 38.460 -0.004 0.000 1.341 26 Y HN -0.069 nan 8.280 nan 0.000 0.456 27 V N 2.759 122.795 119.914 0.203 0.000 2.546 27 V HA 0.158 4.278 4.120 -0.000 0.000 0.279 27 V C 1.063 177.244 176.094 0.145 0.000 0.968 27 V CA 1.392 63.775 62.300 0.137 0.000 1.157 27 V CB -0.383 31.494 31.823 0.089 0.000 0.938 27 V HN 1.079 nan 8.190 nan 0.000 0.464 28 A N 4.771 127.646 122.820 0.092 0.000 2.197 28 A HA 0.517 4.837 4.320 -0.000 0.000 0.210 28 A C 0.442 177.633 177.584 -0.653 0.000 1.180 28 A CA 0.436 52.388 52.037 -0.140 0.000 0.846 28 A CB 0.201 19.120 19.000 -0.135 0.000 0.884 28 A HN 0.593 nan 8.150 nan 0.000 0.487 29 F N -2.177 117.659 119.950 -0.189 0.000 2.706 29 F HA 0.623 5.150 4.527 -0.000 0.000 0.328 29 F C 1.020 176.667 175.800 -0.256 0.000 1.123 29 F CA -0.666 57.097 58.000 -0.395 0.000 0.978 29 F CB 0.201 38.598 39.000 -1.005 0.000 1.404 29 F HN 0.376 nan 8.300 nan 0.000 0.497 30 G N 1.138 109.935 108.800 -0.005 0.000 2.914 30 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.254 30 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.254 30 G C -0.123 174.819 174.900 0.069 0.000 1.449 30 G CA 0.279 45.474 45.100 0.158 0.000 0.925 30 G HN 0.643 nan 8.290 nan 0.000 0.555 31 D N -0.608 119.832 120.400 0.066 0.000 2.290 31 D HA 0.181 4.821 4.640 -0.000 0.000 0.224 31 D C 1.186 177.299 176.300 -0.311 0.000 0.967 31 D CA 1.104 55.006 54.000 -0.163 0.000 0.893 31 D CB 0.026 40.696 40.800 -0.218 0.000 1.037 31 D HN 0.252 nan 8.370 nan 0.000 0.477 32 F N 0.078 120.092 119.950 0.106 0.000 2.509 32 F HA 0.619 5.146 4.527 -0.000 0.000 0.334 32 F C 1.084 176.963 175.800 0.131 0.000 1.060 32 F CA -0.644 57.419 58.000 0.105 0.000 0.997 32 F CB 1.897 40.954 39.000 0.095 0.000 1.271 32 F HN -0.163 nan 8.300 nan 0.000 0.488 33 G N 0.240 109.236 108.800 0.326 0.000 2.695 33 G HA2 0.615 4.575 3.960 -0.000 0.000 0.290 33 G HA3 0.615 4.575 3.960 -0.000 0.000 0.290 33 G C -2.612 172.414 174.900 0.210 0.000 1.410 33 G CA -0.711 44.535 45.100 0.243 0.000 0.844 33 G HN 0.493 nan 8.290 nan 0.000 0.478 34 L N 0.741 122.080 121.223 0.193 0.000 2.381 34 L HA 0.807 5.147 4.340 -0.000 0.000 0.274 34 L C -0.742 176.188 176.870 0.100 0.000 0.988 34 L CA -1.070 53.870 54.840 0.167 0.000 0.824 34 L CB 1.691 43.910 42.059 0.267 0.000 1.263 34 L HN 0.555 nan 8.230 nan 0.000 0.410 35 V N 5.009 124.966 119.914 0.071 0.000 2.604 35 V HA 0.905 5.025 4.120 -0.000 0.000 0.305 35 V C -0.103 176.005 176.094 0.023 0.000 1.043 35 V CA -0.233 62.087 62.300 0.034 0.000 0.888 35 V CB 1.882 33.723 31.823 0.030 0.000 0.995 35 V HN 1.046 nan 8.190 nan 0.000 0.429 36 A N 5.830 128.654 122.820 0.007 0.000 2.363 36 A HA 0.593 4.913 4.320 -0.000 0.000 0.270 36 A C 0.571 178.155 177.584 -0.000 0.000 1.121 36 A CA -0.312 51.728 52.037 0.004 0.000 0.800 36 A CB 0.588 19.586 19.000 -0.002 0.000 1.052 36 A HN 0.997 nan 8.150 nan 0.000 0.493 37 L N 0.570 121.791 121.223 -0.003 0.000 2.408 37 L HA 0.182 4.522 4.340 -0.000 0.000 0.215 37 L C 0.599 177.463 176.870 -0.011 0.000 1.081 37 L CA 0.676 55.511 54.840 -0.007 0.000 0.840 37 L CB -0.089 41.965 42.059 -0.008 0.000 1.002 37 L HN 0.734 nan 8.230 nan 0.000 0.468 38 E N -0.208 119.984 120.200 -0.013 0.000 2.277 38 E HA 0.374 4.724 4.350 -0.000 0.000 0.266 38 E C -2.492 174.095 176.600 -0.020 0.000 0.901 38 E CA -2.214 54.174 56.400 -0.020 0.000 0.782 38 E CB 1.746 31.431 29.700 -0.025 0.000 1.228 38 E HN -0.163 nan 8.360 nan 0.000 0.424 39 P HA 0.353 nan 4.420 nan 0.000 0.274 39 P C -1.368 175.898 177.300 -0.057 0.000 1.237 39 P CA -0.168 62.912 63.100 -0.034 0.000 0.793 39 P CB 0.897 32.568 31.700 -0.049 0.000 0.977 40 A N 0.564 123.358 122.820 -0.045 0.000 2.517 40 A HA 0.428 4.748 4.320 -0.000 0.000 0.296 40 A C -2.007 175.625 177.584 0.081 0.000 0.983 40 A CA -0.764 51.228 52.037 -0.073 0.000 0.634 40 A CB 0.271 19.251 19.000 -0.032 0.000 1.341 40 A HN 0.290 nan 8.150 nan 0.000 0.438 41 W N 0.993 122.294 121.300 0.002 0.000 2.358 41 W HA 0.566 5.226 4.660 -0.000 0.000 0.307 41 W C -0.597 175.907 176.519 -0.026 0.000 1.203 41 W CA -0.999 56.345 57.345 -0.002 0.000 1.279 41 W CB 0.749 30.224 29.460 0.024 0.000 1.264 41 W HN 0.384 nan 8.180 nan 0.000 0.474 42 I N 3.423 124.105 120.570 0.186 0.000 2.325 42 I HA 0.072 4.242 4.170 -0.000 0.000 0.291 42 I C 1.226 177.369 176.117 0.043 0.000 1.019 42 I CA -0.370 60.983 61.300 0.088 0.000 1.302 42 I CB 0.635 38.670 38.000 0.058 0.000 1.401 42 I HN 0.278 nan 8.210 nan 0.000 0.485 43 T N 2.956 117.521 114.554 0.018 0.000 2.860 43 T HA 0.421 4.771 4.350 -0.000 0.000 0.299 43 T C 1.351 176.045 174.700 -0.009 0.000 1.045 43 T CA -0.126 61.959 62.100 -0.024 0.000 1.071 43 T CB 1.141 69.971 68.868 -0.064 0.000 0.985 43 T HN 0.609 nan 8.240 nan 0.000 0.537 44 A N 1.792 124.601 122.820 -0.017 0.000 1.940 44 A HA -0.123 4.197 4.320 -0.000 0.000 0.219 44 A C 2.503 180.094 177.584 0.010 0.000 1.176 44 A CA 1.506 53.538 52.037 -0.008 0.000 0.631 44 A CB -0.779 18.225 19.000 0.007 0.000 0.814 44 A HN 0.921 nan 8.150 nan 0.000 0.446 45 Q N -0.104 119.697 119.800 0.002 0.000 2.224 45 Q HA -0.193 4.147 4.340 -0.000 0.000 0.203 45 Q C 1.784 177.794 176.000 0.015 0.000 0.970 45 Q CA 1.575 57.381 55.803 0.004 0.000 0.865 45 Q CB -0.640 28.093 28.738 -0.010 0.000 0.922 45 Q HN 0.825 nan 8.270 nan 0.000 0.445 46 Q N 0.445 120.260 119.800 0.024 0.000 2.079 46 Q HA -0.025 4.315 4.340 -0.000 0.000 0.200 46 Q C 2.222 178.281 176.000 0.098 0.000 0.974 46 Q CA 0.999 56.832 55.803 0.050 0.000 0.840 46 Q CB -0.072 28.699 28.738 0.055 0.000 0.898 46 Q HN 0.323 nan 8.270 nan 0.000 0.430 47 I N 0.624 121.270 120.570 0.126 0.000 2.113 47 I HA -0.301 3.869 4.170 -0.000 0.000 0.238 47 I C 2.471 178.662 176.117 0.124 0.000 1.070 47 I CA 1.457 62.889 61.300 0.220 0.000 1.332 47 I CB -0.161 37.946 38.000 0.178 0.000 1.044 47 I HN 0.178 nan 8.210 nan 0.000 0.402 48 E N 1.302 121.543 120.200 0.068 0.000 2.097 48 E HA -0.278 4.072 4.350 -0.000 0.000 0.196 48 E C 2.029 178.622 176.600 -0.012 0.000 1.000 48 E CA 1.958 58.373 56.400 0.026 0.000 0.804 48 E CB -0.308 29.402 29.700 0.018 0.000 0.740 48 E HN 0.450 nan 8.360 nan 0.000 0.454 49 A N 0.641 123.456 122.820 -0.009 0.000 1.908 49 A HA -0.061 4.259 4.320 -0.000 0.000 0.218 49 A C 2.451 179.988 177.584 -0.079 0.000 1.181 49 A CA 2.330 54.347 52.037 -0.033 0.000 0.627 49 A CB -1.057 17.934 19.000 -0.015 0.000 0.818 49 A HN 0.444 nan 8.150 nan 0.000 0.445 50 A N -0.054 122.701 122.820 -0.109 0.000 1.854 50 A HA -0.106 4.214 4.320 -0.000 0.000 0.214 50 A C 2.253 179.629 177.584 -0.348 0.000 1.192 50 A CA 1.665 53.536 52.037 -0.276 0.000 0.611 50 A CB -0.600 18.120 19.000 -0.466 0.000 0.832 50 A HN 0.598 nan 8.150 nan 0.000 0.442 51 R N -0.208 120.124 120.500 -0.281 0.000 2.112 51 R HA -0.156 4.184 4.340 -0.000 0.000 0.242 51 R C 1.998 178.197 176.300 -0.168 0.000 1.137 51 R CA 2.266 58.245 56.100 -0.201 0.000 0.944 51 R CB -0.844 29.425 30.300 -0.051 0.000 0.857 51 R HN 0.313 nan 8.270 nan 0.000 0.435 52 V N 0.953 120.793 119.914 -0.123 0.000 2.343 52 V HA -0.145 3.975 4.120 -0.000 0.000 0.247 52 V C 2.395 178.405 176.094 -0.142 0.000 1.051 52 V CA 2.132 64.366 62.300 -0.109 0.000 1.036 52 V CB -0.526 31.254 31.823 -0.072 0.000 0.654 52 V HN 0.575 nan 8.190 nan 0.000 0.451 53 A N -0.799 121.932 122.820 -0.148 0.000 1.972 53 A HA -0.223 4.097 4.320 -0.000 0.000 0.219 53 A C 2.112 179.571 177.584 -0.209 0.000 1.169 53 A CA 2.346 54.296 52.037 -0.146 0.000 0.635 53 A CB -0.569 18.356 19.000 -0.125 0.000 0.810 53 A HN 0.613 nan 8.150 nan 0.000 0.446 54 M N -0.272 119.159 119.600 -0.283 0.000 2.091 54 M HA -0.124 4.356 4.480 -0.000 0.000 0.259 54 M C 2.231 178.122 176.300 -0.681 0.000 1.076 54 M CA 2.326 57.377 55.300 -0.414 0.000 1.111 54 M CB -0.494 31.906 32.600 -0.332 0.000 1.291 54 M HN 0.446 nan 8.290 nan 0.000 0.417 55 V N -0.707 118.911 119.914 -0.493 0.000 2.332 55 V HA -0.277 3.843 4.120 -0.000 0.000 0.248 55 V C 2.218 178.102 176.094 -0.351 0.000 1.055 55 V CA 2.377 64.404 62.300 -0.455 0.000 1.038 55 V CB -0.790 30.941 31.823 -0.154 0.000 0.651 55 V HN 0.588 nan 8.190 nan 0.000 0.450 56 R N -0.990 119.371 120.500 -0.232 0.000 2.152 56 R HA -0.160 4.180 4.340 -0.000 0.000 0.232 56 R C 2.485 178.700 176.300 -0.141 0.000 1.117 56 R CA 1.589 57.603 56.100 -0.143 0.000 0.981 56 R CB -0.591 29.648 30.300 -0.102 0.000 0.870 56 R HN 0.874 nan 8.270 nan 0.000 0.451 57 H N 0.377 119.265 119.070 -0.303 0.000 2.256 57 H HA -0.149 4.407 4.556 -0.000 0.000 0.299 57 H C -0.161 175.095 175.328 -0.119 0.000 1.071 57 H CA 1.543 57.457 56.048 -0.223 0.000 1.280 57 H CB -0.190 29.412 29.762 -0.267 0.000 1.370 57 H HN 0.081 nan 8.280 nan 0.000 0.490 58 F N 2.810 122.789 119.950 0.049 0.000 2.335 58 F HA 0.370 4.897 4.527 -0.000 0.000 0.365 58 F C 0.261 176.051 175.800 -0.017 0.000 1.122 58 F CA -1.376 56.610 58.000 -0.024 0.000 1.151 58 F CB -0.098 38.960 39.000 0.097 0.000 1.282 58 F HN 0.016 nan 8.300 nan 0.000 0.513 59 R N 1.691 122.261 120.500 0.118 0.000 2.679 59 R HA 0.264 4.604 4.340 -0.000 0.000 0.268 59 R C 0.026 176.405 176.300 0.133 0.000 1.044 59 R CA -0.689 55.460 56.100 0.082 0.000 1.105 59 R CB 0.006 30.320 30.300 0.022 0.000 0.989 59 R HN 0.744 nan 8.270 nan 0.000 0.447 60 R N -0.149 120.411 120.500 0.101 0.000 3.301 60 R HA -0.185 4.155 4.340 -0.000 0.000 0.249 60 R C 0.494 176.869 176.300 0.124 0.000 0.964 60 R CA 0.935 57.088 56.100 0.088 0.000 0.653 60 R CB -2.145 28.184 30.300 0.049 0.000 1.043 60 R HN 0.954 nan 8.270 nan 0.000 0.454 61 G N -0.826 108.128 108.800 0.256 0.000 2.653 61 G HA2 0.427 4.387 3.960 -0.000 0.000 0.265 61 G HA3 0.427 4.387 3.960 -0.000 0.000 0.265 61 G C 1.139 176.080 174.900 0.068 0.000 1.237 61 G CA -0.388 44.855 45.100 0.237 0.000 0.946 61 G HN 0.280 nan 8.290 nan 0.000 0.522 62 G N -0.562 108.186 108.800 -0.087 0.000 2.713 62 G HA2 0.303 4.263 3.960 -0.000 0.000 0.170 62 G HA3 0.303 4.263 3.960 -0.000 0.000 0.170 62 G C 0.116 175.020 174.900 0.006 0.000 1.724 62 G CA 0.877 45.952 45.100 -0.041 0.000 0.892 62 G HN 0.699 nan 8.290 nan 0.000 0.376 63 K N -0.761 119.636 120.400 -0.005 0.000 2.427 63 K HA 0.594 4.914 4.320 -0.000 0.000 0.252 63 K C -1.279 175.245 176.600 -0.127 0.000 0.931 63 K CA -0.479 55.736 56.287 -0.121 0.000 0.793 63 K CB 1.545 33.914 32.500 -0.219 0.000 1.211 63 K HN 0.252 nan 8.250 nan 0.000 0.426 64 I N 4.803 125.251 120.570 -0.204 0.000 2.389 64 I HA 0.389 4.559 4.170 -0.000 0.000 0.288 64 I C -0.881 175.109 176.117 -0.212 0.000 0.999 64 I CA -0.800 60.465 61.300 -0.057 0.000 1.129 64 I CB 1.020 39.062 38.000 0.070 0.000 1.288 64 I HN 0.443 nan 8.210 nan 0.000 0.444 65 F N 6.676 126.694 119.950 0.115 0.000 2.415 65 F HA 0.462 4.989 4.527 -0.000 0.000 0.348 65 F C 0.565 176.421 175.800 0.093 0.000 1.119 65 F CA -0.841 57.177 58.000 0.029 0.000 1.069 65 F CB 1.187 40.148 39.000 -0.065 0.000 1.124 65 F HN 0.279 nan 8.300 nan 0.000 0.472 66 I N 1.672 122.363 120.570 0.203 0.000 2.347 66 I HA 0.490 4.660 4.170 -0.000 0.000 0.283 66 I C 0.499 176.637 176.117 0.034 0.000 1.058 66 I CA -0.577 60.807 61.300 0.139 0.000 1.202 66 I CB 1.291 39.410 38.000 0.199 0.000 1.386 66 I HN 0.691 nan 8.210 nan 0.000 0.475 67 R N 4.504 124.989 120.500 -0.025 0.000 2.161 67 R HA 0.214 4.554 4.340 -0.000 0.000 0.213 67 R C 1.048 177.333 176.300 -0.025 0.000 1.055 67 R CA 0.640 56.723 56.100 -0.030 0.000 0.996 67 R CB 0.062 30.351 30.300 -0.018 0.000 0.901 67 R HN 0.760 nan 8.270 nan 0.000 0.456 68 I N -2.186 118.343 120.570 -0.069 0.000 2.764 68 I HA 0.386 4.556 4.170 -0.000 0.000 0.294 68 I C -0.691 175.494 176.117 0.113 0.000 1.045 68 I CA -0.442 60.847 61.300 -0.019 0.000 1.340 68 I CB 0.842 38.781 38.000 -0.102 0.000 1.436 68 I HN -0.223 nan 8.210 nan 0.000 0.567 69 F N 5.251 125.164 119.950 -0.062 0.000 2.651 69 F HA 0.555 5.082 4.527 -0.000 0.000 0.329 69 F C -2.807 172.966 175.800 -0.045 0.000 1.186 69 F CA -1.966 56.004 58.000 -0.049 0.000 1.046 69 F CB 1.777 40.745 39.000 -0.053 0.000 1.296 69 F HN 0.342 nan 8.300 nan 0.000 0.497 70 P HA 0.284 nan 4.420 nan 0.000 0.282 70 P C -0.793 176.099 177.300 -0.681 0.000 1.274 70 P CA 0.071 62.856 63.100 -0.525 0.000 0.770 70 P CB 1.192 32.677 31.700 -0.358 0.000 0.867 71 D N 0.945 121.161 120.400 -0.308 0.000 2.510 71 D HA 0.041 4.681 4.640 -0.000 0.000 0.234 71 D C 0.162 176.444 176.300 -0.030 0.000 1.178 71 D CA 0.033 53.909 54.000 -0.207 0.000 0.816 71 D CB -0.016 40.751 40.800 -0.056 0.000 1.143 71 D HN 0.218 nan 8.370 nan 0.000 0.526 72 K N 1.749 122.129 120.400 -0.034 0.000 2.285 72 K HA 0.329 4.649 4.320 -0.000 0.000 0.286 72 K C -2.626 173.987 176.600 0.021 0.000 1.072 72 K CA -1.859 54.383 56.287 -0.075 0.000 0.913 72 K CB 1.036 33.356 32.500 -0.300 0.000 1.067 72 K HN -0.146 nan 8.250 nan 0.000 0.479 73 P HA -0.073 nan 4.420 nan 0.000 0.271 73 P C -1.454 175.678 177.300 -0.280 0.000 1.226 73 P CA 0.026 62.944 63.100 -0.303 0.000 0.765 73 P CB 0.192 31.794 31.700 -0.163 0.000 0.835 74 Y N 4.311 124.353 120.300 -0.430 0.000 2.518 74 Y HA 0.248 4.798 4.550 -0.000 0.000 0.344 74 Y C 0.525 176.310 175.900 -0.192 0.000 0.982 74 Y CA -0.281 57.654 58.100 -0.275 0.000 1.234 74 Y CB 0.024 38.361 38.460 -0.205 0.000 1.114 74 Y HN 0.329 nan 8.280 nan 0.000 0.515 75 T N 2.316 116.534 114.554 -0.560 0.000 2.899 75 T HA 0.492 4.842 4.350 -0.000 0.000 0.295 75 T C -0.612 173.814 174.700 -0.457 0.000 1.033 75 T CA -0.630 61.234 62.100 -0.394 0.000 1.084 75 T CB 1.515 70.225 68.868 -0.263 0.000 0.979 75 T HN 0.624 nan 8.240 nan 0.000 0.532 76 K N 0.608 120.878 120.400 -0.216 0.000 2.592 76 K HA 0.313 4.633 4.320 -0.000 0.000 0.259 76 K C -1.589 174.978 176.600 -0.056 0.000 0.937 76 K CA -0.394 55.820 56.287 -0.121 0.000 0.874 76 K CB 1.514 34.001 32.500 -0.022 0.000 1.339 76 K HN 0.697 nan 8.250 nan 0.000 0.425 77 K N 3.837 124.214 120.400 -0.037 0.000 2.110 77 K HA 0.387 4.707 4.320 -0.000 0.000 0.263 77 K C -1.917 174.679 176.600 -0.007 0.000 0.975 77 K CA -2.151 54.123 56.287 -0.022 0.000 0.895 77 K CB 1.116 33.603 32.500 -0.021 0.000 1.060 77 K HN 0.350 nan 8.250 nan 0.000 0.448 78 P HA 0.084 nan 4.420 nan 0.000 0.263 78 P C -0.826 176.476 177.300 0.002 0.000 1.386 78 P CA 0.173 63.273 63.100 0.000 0.000 0.797 78 P CB 0.039 31.738 31.700 -0.002 0.000 1.381 79 L N -3.280 117.945 121.223 0.003 0.000 4.236 79 L HA -0.195 4.145 4.340 -0.000 0.000 0.399 79 L C 0.856 177.727 176.870 0.002 0.000 1.146 79 L CA 0.818 55.661 54.840 0.004 0.000 0.947 79 L CB -1.859 40.204 42.059 0.006 0.000 2.149 79 L HN 0.080 nan 8.230 nan 0.000 0.705 80 E N -1.032 119.168 120.200 -0.001 0.000 3.880 80 E HA 0.681 5.031 4.350 -0.000 0.000 0.303 80 E C 1.132 177.731 176.600 -0.002 0.000 0.829 80 E CA 0.527 56.926 56.400 -0.001 0.000 1.350 80 E CB 0.150 29.848 29.700 -0.002 0.000 2.520 80 E HN -0.003 nan 8.360 nan 0.000 0.506 81 V N -0.266 119.646 119.914 -0.004 0.000 5.417 81 V HA 0.280 4.400 4.120 -0.000 0.000 0.119 81 V C 0.672 176.763 176.094 -0.006 0.000 0.870 81 V CA -0.311 61.987 62.300 -0.004 0.000 1.384 81 V CB 0.276 32.097 31.823 -0.003 0.000 2.364 81 V HN 0.140 nan 8.190 nan 0.000 0.411 82 R N 0.630 121.127 120.500 -0.006 0.000 2.538 82 R HA 0.356 4.696 4.340 -0.000 0.000 0.372 82 R C 0.164 176.460 176.300 -0.007 0.000 0.950 82 R CA -0.108 55.988 56.100 -0.007 0.000 1.168 82 R CB 0.143 30.440 30.300 -0.005 0.000 1.542 82 R HN 0.746 nan 8.270 nan 0.000 0.536 83 M N -0.050 119.546 119.600 -0.007 0.000 2.292 83 M HA 0.442 4.922 4.480 -0.000 0.000 0.342 83 M C 0.637 176.932 176.300 -0.009 0.000 1.538 83 M CA 0.529 55.825 55.300 -0.007 0.000 1.163 83 M CB 0.609 33.205 32.600 -0.006 0.000 1.823 83 M HN 0.210 nan 8.290 nan 0.000 0.462 84 G N 3.162 111.957 108.800 -0.009 0.000 2.692 84 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.248 84 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.248 84 G C -0.743 174.149 174.900 -0.014 0.000 1.340 84 G CA 0.036 45.129 45.100 -0.010 0.000 0.896 84 G HN 1.103 nan 8.290 nan 0.000 0.570 85 K N 0.391 120.781 120.400 -0.016 0.000 2.126 85 K HA 0.592 4.912 4.320 -0.000 0.000 0.257 85 K C 1.166 177.747 176.600 -0.031 0.000 1.007 85 K CA 0.544 56.817 56.287 -0.023 0.000 0.928 85 K CB 0.485 32.972 32.500 -0.021 0.000 1.013 85 K HN 1.376 nan 8.250 nan 0.000 0.473 86 G N 2.352 111.125 108.800 -0.045 0.000 2.414 86 G HA2 -0.034 3.926 3.960 -0.000 0.000 0.236 86 G HA3 -0.034 3.926 3.960 -0.000 0.000 0.236 86 G C 0.390 175.258 174.900 -0.054 0.000 1.293 86 G CA -0.148 44.919 45.100 -0.055 0.000 0.869 86 G HN 0.771 nan 8.290 nan 0.000 0.556 87 K N 1.646 122.020 120.400 -0.044 0.000 2.103 87 K HA 0.068 4.388 4.320 -0.000 0.000 0.207 87 K C 1.565 178.130 176.600 -0.058 0.000 1.048 87 K CA 1.715 57.979 56.287 -0.038 0.000 0.930 87 K CB -0.741 31.743 32.500 -0.026 0.000 0.716 87 K HN 1.685 nan 8.250 nan 0.000 0.444 88 G N -0.343 108.410 108.800 -0.080 0.000 2.698 88 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.233 88 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.233 88 G C 0.072 174.915 174.900 -0.094 0.000 1.352 88 G CA 0.263 45.291 45.100 -0.120 0.000 0.879 88 G HN 0.601 nan 8.290 nan 0.000 0.567 89 N N -3.451 115.167 118.700 -0.137 0.000 2.967 89 N HA -0.309 4.431 4.740 -0.000 0.000 0.218 89 N C 1.435 176.904 175.510 -0.067 0.000 0.870 89 N CA 1.370 54.315 53.050 -0.174 0.000 1.030 89 N CB -1.309 37.096 38.487 -0.135 0.000 1.027 89 N HN 1.010 nan 8.380 nan 0.000 0.603 90 V N 1.084 121.009 119.914 0.018 0.000 2.231 90 V HA -0.243 3.877 4.120 -0.000 0.000 0.248 90 V C 2.051 178.170 176.094 0.042 0.000 1.054 90 V CA 2.249 64.578 62.300 0.049 0.000 1.015 90 V CB -0.291 31.584 31.823 0.086 0.000 0.638 90 V HN 0.344 nan 8.190 nan 0.000 0.444 91 E N -0.485 119.769 120.200 0.090 0.000 2.502 91 E HA 0.182 4.532 4.350 -0.000 0.000 0.194 91 E C 1.529 178.077 176.600 -0.087 0.000 1.062 91 E CA 0.836 57.190 56.400 -0.078 0.000 0.867 91 E CB 0.069 29.523 29.700 -0.410 0.000 0.888 91 E HN 0.633 nan 8.360 nan 0.000 0.510 92 G N 0.700 109.443 108.800 -0.095 0.000 3.031 92 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.289 92 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.289 92 G C -0.252 174.326 174.900 -0.536 0.000 1.393 92 G CA 0.320 45.291 45.100 -0.215 0.000 1.010 92 G HN 0.247 nan 8.290 nan 0.000 0.579 93 Y N -0.599 119.662 120.300 -0.065 0.000 2.644 93 Y HA 0.677 5.227 4.550 -0.000 0.000 0.338 93 Y C 0.474 176.285 175.900 -0.149 0.000 1.119 93 Y CA -0.377 57.655 58.100 -0.115 0.000 1.060 93 Y CB 2.132 40.489 38.460 -0.172 0.000 1.294 93 Y HN 1.097 nan 8.280 nan 0.000 0.472 94 V N -1.627 118.275 119.914 -0.021 0.000 3.181 94 V HA 1.027 5.147 4.120 -0.000 0.000 0.308 94 V C -1.287 174.738 176.094 -0.115 0.000 1.214 94 V CA -1.396 60.858 62.300 -0.076 0.000 1.053 94 V CB 1.558 33.340 31.823 -0.069 0.000 1.069 94 V HN 1.065 nan 8.190 nan 0.000 0.441 95 A N 0.819 123.611 122.820 -0.047 0.000 2.330 95 A HA 0.757 5.077 4.320 -0.000 0.000 0.313 95 A C -0.385 177.246 177.584 0.078 0.000 1.124 95 A CA -0.677 51.343 52.037 -0.028 0.000 0.774 95 A CB 1.450 20.428 19.000 -0.036 0.000 1.198 95 A HN 1.541 nan 8.150 nan 0.000 0.465 96 V N 3.717 123.682 119.914 0.084 0.000 2.399 96 V HA 0.018 4.138 4.120 -0.000 0.000 0.245 96 V C 0.173 176.345 176.094 0.130 0.000 1.089 96 V CA 0.283 62.703 62.300 0.201 0.000 1.196 96 V CB -0.465 31.451 31.823 0.154 0.000 1.221 96 V HN 0.507 nan 8.190 nan 0.000 0.482 97 V N 6.819 126.812 119.914 0.132 0.000 2.348 97 V HA 0.302 4.422 4.120 -0.000 0.000 0.270 97 V C 0.498 176.618 176.094 0.044 0.000 1.037 97 V CA -0.680 61.655 62.300 0.058 0.000 0.872 97 V CB 0.968 32.812 31.823 0.034 0.000 1.002 97 V HN 0.791 nan 8.190 nan 0.000 0.464 98 K N 5.629 126.045 120.400 0.027 0.000 2.106 98 K HA 0.525 4.845 4.320 -0.000 0.000 0.246 98 K C -2.734 173.866 176.600 0.000 0.000 0.987 98 K CA -2.036 54.260 56.287 0.014 0.000 0.904 98 K CB 0.749 33.259 32.500 0.016 0.000 1.071 98 K HN 0.269 nan 8.250 nan 0.000 0.453 99 P HA -0.061 nan 4.420 nan 0.000 0.264 99 P C 0.537 177.832 177.300 -0.008 0.000 1.193 99 P CA 1.016 64.112 63.100 -0.007 0.000 0.763 99 P CB 0.443 32.138 31.700 -0.009 0.000 0.810 100 G N 1.789 110.584 108.800 -0.009 0.000 2.232 100 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.226 100 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.226 100 G C 0.457 175.346 174.900 -0.018 0.000 0.996 100 G CA -0.234 44.859 45.100 -0.011 0.000 0.626 100 G HN 0.676 nan 8.290 nan 0.000 0.509 101 R N 0.548 121.034 120.500 -0.023 0.000 2.694 101 R HA 0.491 4.831 4.340 -0.000 0.000 0.268 101 R C 0.237 176.512 176.300 -0.042 0.000 1.061 101 R CA 0.413 56.490 56.100 -0.039 0.000 1.133 101 R CB 0.644 30.922 30.300 -0.036 0.000 1.020 101 R HN 0.351 nan 8.270 nan 0.000 0.475 102 V N 6.182 126.060 119.914 -0.060 0.000 2.293 102 V HA 0.159 4.279 4.120 -0.000 0.000 0.275 102 V C 0.534 176.560 176.094 -0.113 0.000 1.021 102 V CA -0.461 61.810 62.300 -0.048 0.000 0.815 102 V CB 0.956 32.764 31.823 -0.025 0.000 1.025 102 V HN 0.863 nan 8.190 nan 0.000 0.448 103 M N 3.680 123.161 119.600 -0.198 0.000 2.102 103 M HA 0.274 4.754 4.480 -0.000 0.000 0.259 103 M C 0.123 176.007 176.300 -0.694 0.000 1.083 103 M CA 2.097 57.058 55.300 -0.564 0.000 1.141 103 M CB 0.005 32.110 32.600 -0.825 0.000 1.318 103 M HN 0.490 nan 8.290 nan 0.000 0.421 104 F N -0.012 119.993 119.950 0.091 0.000 2.561 104 F HA 0.516 5.043 4.527 -0.000 0.000 0.321 104 F C -0.495 175.401 175.800 0.161 0.000 1.065 104 F CA -1.230 56.843 58.000 0.122 0.000 0.934 104 F CB 1.440 40.500 39.000 0.100 0.000 1.215 104 F HN 0.047 nan 8.300 nan 0.000 0.471 105 E N 0.288 120.736 120.200 0.414 0.000 2.321 105 E HA 0.580 4.930 4.350 -0.000 0.000 0.281 105 E C -1.624 175.242 176.600 0.442 0.000 0.910 105 E CA -1.101 55.525 56.400 0.376 0.000 0.770 105 E CB 1.997 31.878 29.700 0.303 0.000 1.225 105 E HN 0.441 nan 8.360 nan 0.000 0.417 106 V N -0.239 119.909 119.914 0.391 0.000 3.234 106 V HA 0.998 5.118 4.120 -0.000 0.000 0.317 106 V C 0.069 176.376 176.094 0.356 0.000 1.081 106 V CA -0.174 62.341 62.300 0.358 0.000 1.037 106 V CB 1.122 33.125 31.823 0.300 0.000 1.148 106 V HN 1.048 nan 8.190 nan 0.000 0.453 107 A N -0.355 122.625 122.820 0.268 0.000 2.608 107 A HA 0.758 5.078 4.320 -0.000 0.000 0.292 107 A C 0.448 178.101 177.584 0.115 0.000 1.066 107 A CA -0.081 52.098 52.037 0.236 0.000 0.676 107 A CB 0.715 19.944 19.000 0.381 0.000 1.277 107 A HN 2.665 nan 8.150 nan 0.000 0.413 108 G N -1.013 107.842 108.800 0.091 0.000 2.198 108 G HA2 0.187 4.147 3.960 -0.000 0.000 0.260 108 G HA3 0.187 4.147 3.960 -0.000 0.000 0.260 108 G C 0.439 175.323 174.900 -0.025 0.000 1.025 108 G CA 0.916 46.038 45.100 0.036 0.000 0.769 108 G HN 2.393 nan 8.290 nan 0.000 0.507 109 V N -4.105 115.795 119.914 -0.022 0.000 3.181 109 V HA 0.942 5.062 4.120 -0.000 0.000 0.308 109 V C 0.748 176.842 176.094 -0.001 0.000 1.214 109 V CA -0.009 62.233 62.300 -0.098 0.000 1.053 109 V CB 1.250 32.883 31.823 -0.318 0.000 1.069 109 V HN 1.286 nan 8.190 nan 0.000 0.441 110 T N -1.486 113.050 114.554 -0.030 0.000 2.667 110 T HA 0.287 4.637 4.350 -0.000 0.000 0.305 110 T C 0.761 175.486 174.700 0.041 0.000 1.022 110 T CA 0.810 62.924 62.100 0.025 0.000 0.995 110 T CB 0.436 69.306 68.868 0.002 0.000 1.026 110 T HN 0.861 nan 8.240 nan 0.000 0.527 111 E N 0.319 120.544 120.200 0.042 0.000 2.190 111 E HA -0.072 4.278 4.350 -0.000 0.000 0.191 111 E C 2.290 178.762 176.600 -0.214 0.000 0.978 111 E CA 0.590 56.932 56.400 -0.097 0.000 0.839 111 E CB 0.092 29.853 29.700 0.102 0.000 0.787 111 E HN 0.779 nan 8.360 nan 0.000 0.473 112 E N 1.746 121.901 120.200 -0.076 0.000 2.046 112 E HA -0.208 4.142 4.350 -0.000 0.000 0.190 112 E C 1.964 178.556 176.600 -0.014 0.000 0.982 112 E CA 0.869 57.243 56.400 -0.044 0.000 0.800 112 E CB -0.517 29.188 29.700 0.008 0.000 0.756 112 E HN 0.290 nan 8.360 nan 0.000 0.449 113 Q N 0.863 120.683 119.800 0.033 0.000 2.077 113 Q HA -0.134 4.206 4.340 -0.000 0.000 0.206 113 Q C 2.305 178.365 176.000 0.100 0.000 0.989 113 Q CA 2.080 57.983 55.803 0.166 0.000 0.853 113 Q CB -0.308 28.476 28.738 0.077 0.000 0.907 113 Q HN 0.426 nan 8.270 nan 0.000 0.418 114 A N 0.712 123.488 122.820 -0.073 0.000 1.873 114 A HA -0.188 4.132 4.320 -0.000 0.000 0.215 114 A C 2.022 179.481 177.584 -0.209 0.000 1.186 114 A CA 1.446 53.408 52.037 -0.126 0.000 0.616 114 A CB -0.540 18.271 19.000 -0.315 0.000 0.823 114 A HN 0.412 nan 8.150 nan 0.000 0.442 115 M N -0.950 118.463 119.600 -0.311 0.000 2.213 115 M HA -0.165 4.315 4.480 -0.000 0.000 0.263 115 M C 1.892 178.111 176.300 -0.135 0.000 1.062 115 M CA 2.200 57.360 55.300 -0.234 0.000 1.105 115 M CB 0.006 32.478 32.600 -0.214 0.000 1.385 115 M HN 0.495 nan 8.290 nan 0.000 0.417 116 E N 0.052 120.171 120.200 -0.135 0.000 2.042 116 E HA 0.014 4.364 4.350 -0.000 0.000 0.189 116 E C 1.815 178.219 176.600 -0.326 0.000 0.974 116 E CA 1.581 57.874 56.400 -0.179 0.000 0.806 116 E CB -0.338 29.285 29.700 -0.130 0.000 0.769 116 E HN 0.468 nan 8.360 nan 0.000 0.451 117 A N 1.054 123.606 122.820 -0.446 0.000 1.892 117 A HA -0.186 4.134 4.320 -0.000 0.000 0.218 117 A C 2.348 179.817 177.584 -0.191 0.000 1.188 117 A CA 1.710 53.500 52.037 -0.413 0.000 0.631 117 A CB -0.965 17.973 19.000 -0.103 0.000 0.822 117 A HN 0.363 nan 8.150 nan 0.000 0.447 118 L N -1.300 119.869 121.223 -0.090 0.000 2.093 118 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 118 L C 2.822 179.667 176.870 -0.041 0.000 1.085 118 L CA 1.569 56.387 54.840 -0.036 0.000 0.755 118 L CB -0.492 41.583 42.059 0.027 0.000 0.904 118 L HN 0.503 nan 8.230 nan 0.000 0.435 119 R N 0.483 120.952 120.500 -0.052 0.000 2.081 119 R HA -0.189 4.151 4.340 -0.000 0.000 0.235 119 R C 2.265 178.601 176.300 0.061 0.000 1.131 119 R CA 1.398 57.491 56.100 -0.011 0.000 0.960 119 R CB -0.012 30.289 30.300 0.002 0.000 0.856 119 R HN 0.200 nan 8.270 nan 0.000 0.436 120 I N 1.215 121.794 120.570 0.015 0.000 2.142 120 I HA -0.186 3.984 4.170 -0.000 0.000 0.240 120 I C 2.380 178.529 176.117 0.052 0.000 1.078 120 I CA 1.524 62.860 61.300 0.059 0.000 1.343 120 I CB -1.580 36.367 38.000 -0.088 0.000 1.046 120 I HN 0.229 nan 8.210 nan 0.000 0.405 121 A N 0.611 123.389 122.820 -0.071 0.000 2.259 121 A HA 0.041 4.361 4.320 -0.000 0.000 0.212 121 A C 2.310 179.864 177.584 -0.049 0.000 1.178 121 A CA 1.280 53.239 52.037 -0.130 0.000 0.734 121 A CB -1.172 17.640 19.000 -0.314 0.000 0.774 121 A HN 0.489 nan 8.150 nan 0.000 0.481 122 G N -1.265 107.522 108.800 -0.022 0.000 2.408 122 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.213 122 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.213 122 G C 1.382 176.225 174.900 -0.095 0.000 1.177 122 G CA 0.692 45.748 45.100 -0.072 0.000 0.802 122 G HN 0.718 nan 8.290 nan 0.000 0.533 123 H N 1.232 120.293 119.070 -0.015 0.000 2.456 123 H HA -0.016 4.540 4.556 -0.000 0.000 0.296 123 H C 2.084 177.405 175.328 -0.012 0.000 1.079 123 H CA 1.192 57.232 56.048 -0.013 0.000 1.322 123 H CB 0.191 29.940 29.762 -0.021 0.000 1.388 123 H HN 0.290 nan 8.280 nan 0.000 0.538 124 K N 0.926 121.383 120.400 0.095 0.000 2.442 124 K HA 0.048 4.368 4.320 -0.000 0.000 0.198 124 K C 0.938 177.565 176.600 0.045 0.000 1.042 124 K CA 0.344 56.657 56.287 0.044 0.000 0.958 124 K CB 0.227 32.726 32.500 -0.002 0.000 0.766 124 K HN 0.254 nan 8.250 nan 0.000 0.474 125 L N 1.031 122.284 121.223 0.050 0.000 2.344 125 L HA 0.194 4.534 4.340 -0.000 0.000 0.272 125 L C -1.502 175.386 176.870 0.031 0.000 1.035 125 L CA -2.056 52.819 54.840 0.058 0.000 0.807 125 L CB 0.990 43.105 42.059 0.093 0.000 1.237 125 L HN -0.235 nan 8.230 nan 0.000 0.442 126 P HA 0.023 nan 4.420 nan 0.000 0.217 126 P C 0.256 177.556 177.300 0.001 0.000 1.151 126 P CA 0.960 64.067 63.100 0.011 0.000 0.828 126 P CB 0.301 32.006 31.700 0.009 0.000 0.788 127 I N -0.322 120.251 120.570 0.005 0.000 2.662 127 I HA 0.100 4.270 4.170 -0.000 0.000 0.291 127 I C 0.913 177.021 176.117 -0.015 0.000 1.046 127 I CA -0.872 60.425 61.300 -0.005 0.000 1.361 127 I CB 0.489 38.490 38.000 0.002 0.000 1.429 127 I HN -0.236 nan 8.210 nan 0.000 0.558 128 K N 3.728 124.115 120.400 -0.021 0.000 2.339 128 K HA 0.219 4.539 4.320 -0.000 0.000 0.286 128 K C -0.307 176.280 176.600 -0.021 0.000 1.050 128 K CA -0.095 56.173 56.287 -0.031 0.000 0.956 128 K CB 0.546 33.030 32.500 -0.026 0.000 0.990 128 K HN 0.798 nan 8.250 nan 0.000 0.475 129 T N 0.646 115.183 114.554 -0.028 0.000 2.907 129 T HA 0.478 4.828 4.350 -0.000 0.000 0.290 129 T C -0.895 173.802 174.700 -0.005 0.000 1.066 129 T CA -1.034 61.063 62.100 -0.006 0.000 1.012 129 T CB 1.827 70.703 68.868 0.013 0.000 1.184 129 T HN 0.500 nan 8.240 nan 0.000 0.522 130 K N 0.456 120.866 120.400 0.015 0.000 2.435 130 K HA 0.661 4.981 4.320 -0.000 0.000 0.251 130 K C -1.425 175.204 176.600 0.048 0.000 0.954 130 K CA -1.103 55.198 56.287 0.023 0.000 0.820 130 K CB 1.855 34.367 32.500 0.021 0.000 1.292 130 K HN 0.728 nan 8.250 nan 0.000 0.436 131 I N 3.092 123.696 120.570 0.057 0.000 2.339 131 I HA 0.279 4.449 4.170 -0.000 0.000 0.290 131 I C -0.415 175.773 176.117 0.118 0.000 0.994 131 I CA -1.194 60.161 61.300 0.093 0.000 1.191 131 I CB 1.753 39.800 38.000 0.079 0.000 1.343 131 I HN 0.193 nan 8.210 nan 0.000 0.458 132 V N 6.873 126.873 119.914 0.143 0.000 2.612 132 V HA 0.395 4.515 4.120 -0.000 0.000 0.301 132 V C 1.029 177.248 176.094 0.208 0.000 1.046 132 V CA -0.518 61.866 62.300 0.140 0.000 0.946 132 V CB 1.951 33.832 31.823 0.097 0.000 1.003 132 V HN 0.756 nan 8.190 nan 0.000 0.459 133 R N 1.364 121.967 120.500 0.171 0.000 2.060 133 R HA 0.129 4.469 4.340 -0.000 0.000 0.206 133 R C 1.639 177.894 176.300 -0.075 0.000 1.226 133 R CA 1.374 57.532 56.100 0.097 0.000 1.002 133 R CB 0.041 30.390 30.300 0.082 0.000 0.791 133 R HN 0.649 nan 8.270 nan 0.000 0.489 134 R N -1.476 118.996 120.500 -0.046 0.000 3.464 134 R HA 0.032 4.372 4.340 -0.000 0.000 0.053 134 R C -0.626 175.690 176.300 0.026 0.000 0.786 134 R CA 1.081 57.152 56.100 -0.049 0.000 2.479 134 R CB -0.203 30.005 30.300 -0.153 0.000 1.406 134 R HN 0.408 nan 8.270 nan 0.000 0.473 135 D N -0.692 119.725 120.400 0.028 0.000 3.798 135 D HA -0.213 4.427 4.640 -0.000 0.000 0.150 135 D C 0.195 176.485 176.300 -0.017 0.000 0.953 135 D CA 2.682 56.723 54.000 0.068 0.000 1.089 135 D CB -1.461 39.510 40.800 0.285 0.000 0.535 135 D HN 0.536 nan 8.370 nan 0.000 0.563 136 A N -1.782 121.002 122.820 -0.060 0.000 2.709 136 A HA 0.250 4.570 4.320 -0.000 0.000 0.212 136 A C -0.596 176.876 177.584 -0.187 0.000 1.280 136 A CA -0.371 51.576 52.037 -0.151 0.000 1.034 136 A CB 0.010 18.884 19.000 -0.209 0.000 1.255 136 A HN 0.363 nan 8.150 nan 0.000 0.547 137 Y N 2.465 122.722 120.300 -0.071 0.000 2.784 137 Y HA 0.212 4.762 4.550 -0.000 0.000 0.355 137 Y C 0.529 176.333 175.900 -0.160 0.000 1.198 137 Y CA 0.691 58.738 58.100 -0.088 0.000 1.588 137 Y CB 0.150 38.580 38.460 -0.050 0.000 1.220 137 Y HN 0.372 nan 8.280 nan 0.000 0.517 138 D N 0.674 121.011 120.400 -0.106 0.000 3.680 138 D HA 0.214 4.854 4.640 -0.000 0.000 0.177 138 D C -0.555 175.613 176.300 -0.220 0.000 1.239 138 D CA -0.333 53.526 54.000 -0.236 0.000 1.316 138 D CB 0.572 41.250 40.800 -0.203 0.000 1.156 138 D HN 0.261 nan 8.370 nan 0.000 0.384 139 E N 0.031 120.122 120.200 -0.182 0.000 2.642 139 E HA 0.534 4.884 4.350 -0.000 0.000 0.374 139 E C -1.516 175.021 176.600 -0.105 0.000 0.961 139 E CA -0.088 56.233 56.400 -0.131 0.000 0.748 139 E CB 0.777 30.392 29.700 -0.141 0.000 1.516 139 E HN 0.465 nan 8.360 nan 0.000 0.388 140 A N 3.471 126.240 122.820 -0.086 0.000 3.865 140 A HA 0.704 5.024 4.320 -0.000 0.000 0.150 140 A C -0.916 176.632 177.584 -0.060 0.000 0.996 140 A CA -0.297 51.696 52.037 -0.073 0.000 1.746 140 A CB 0.994 19.945 19.000 -0.082 0.000 2.443 140 A HN 0.375 nan 8.150 nan 0.000 1.021 141 Q N 0.000 119.764 119.800 -0.060 0.000 2.315 141 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 141 Q CA 0.000 55.773 55.803 -0.050 0.000 1.022 141 Q CB 0.000 28.714 28.738 -0.041 0.000 1.108 141 Q HN 0.000 nan 8.270 nan 0.000 0.481