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 2hgq_1_P DATA FIRST_RESID 6 DATA SEQUENCE RMKYRKQQRG RLKGATKGGD YVAFGDYGLV 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 0.000 176.216 176.300 -0.141 0.000 0.893 6 R CA 0.000 56.030 56.100 -0.117 0.000 0.921 6 R CB 0.000 30.252 30.300 -0.080 0.000 0.687 7 M N 2.457 121.913 119.600 -0.239 0.000 2.355 7 M HA 0.245 4.725 4.480 -0.000 0.000 0.232 7 M C -1.305 174.829 176.300 -0.277 0.000 0.988 7 M CA -0.253 54.974 55.300 -0.122 0.000 0.931 7 M CB 1.412 33.985 32.600 -0.044 0.000 2.294 7 M HN 0.713 nan 8.290 nan 0.000 0.459 8 K N 1.578 122.027 120.400 0.082 0.000 2.972 8 K HA 0.269 4.589 4.320 -0.000 0.000 0.187 8 K C -0.614 175.994 176.600 0.014 0.000 1.122 8 K CA -0.600 55.761 56.287 0.122 0.000 1.080 8 K CB -0.323 32.230 32.500 0.089 0.000 0.720 8 K HN 0.448 nan 8.250 nan 0.000 0.429 9 Y N 0.771 121.104 120.300 0.055 0.000 2.652 9 Y HA 0.131 4.681 4.550 -0.000 0.000 0.344 9 Y C 0.214 176.133 175.900 0.031 0.000 1.254 9 Y CA -0.658 57.449 58.100 0.012 0.000 1.480 9 Y CB 0.288 38.757 38.460 0.014 0.000 1.345 9 Y HN 0.172 nan 8.280 nan 0.000 0.617 10 R N 0.723 121.262 120.500 0.065 0.000 3.092 10 R HA -0.263 4.077 4.340 -0.000 0.000 0.245 10 R C 0.601 176.860 176.300 -0.067 0.000 0.881 10 R CA 1.028 57.133 56.100 0.009 0.000 0.614 10 R CB -1.062 29.277 30.300 0.065 0.000 1.128 10 R HN 0.853 nan 8.270 nan 0.000 0.483 11 K N 0.370 120.737 120.400 -0.054 0.000 2.151 11 K HA -0.152 4.168 4.320 -0.000 0.000 0.205 11 K C 1.138 177.722 176.600 -0.028 0.000 0.952 11 K CA 1.422 57.684 56.287 -0.042 0.000 0.993 11 K CB 0.045 32.541 32.500 -0.007 0.000 1.164 11 K HN 0.393 nan 8.250 nan 0.000 0.638 12 Q N -1.996 117.801 119.800 -0.005 0.000 1.532 12 Q HA 0.036 4.376 4.340 -0.000 0.000 0.153 12 Q C -0.546 175.460 176.000 0.010 0.000 0.638 12 Q CA 0.212 56.013 55.803 -0.002 0.000 0.676 12 Q CB 0.624 29.357 28.738 -0.008 0.000 1.145 12 Q HN 0.483 nan 8.270 nan 0.000 0.351 13 Q N -0.302 119.511 119.800 0.022 0.000 3.017 13 Q HA 0.511 4.851 4.340 -0.000 0.000 0.299 13 Q C 0.780 176.808 176.000 0.046 0.000 1.046 13 Q CA -0.605 55.215 55.803 0.029 0.000 0.821 13 Q CB 1.035 29.791 28.738 0.029 0.000 1.481 13 Q HN 0.008 nan 8.270 nan 0.000 0.494 14 R N -0.351 120.177 120.500 0.048 0.000 2.015 14 R HA 0.363 4.703 4.340 -0.000 0.000 0.212 14 R C 0.875 177.223 176.300 0.079 0.000 1.304 14 R CA 0.848 56.987 56.100 0.064 0.000 1.040 14 R CB -0.755 29.573 30.300 0.046 0.000 0.915 14 R HN 0.626 nan 8.270 nan 0.000 0.465 15 G N 0.755 109.586 108.800 0.051 0.000 2.630 15 G HA2 0.528 4.488 3.960 -0.000 0.000 0.296 15 G HA3 0.528 4.488 3.960 -0.000 0.000 0.296 15 G C -0.186 174.727 174.900 0.021 0.000 1.285 15 G CA -0.586 44.537 45.100 0.039 0.000 0.958 15 G HN -0.080 nan 8.290 nan 0.000 0.479 16 R N -0.812 119.689 120.500 0.002 0.000 0.931 16 R HA 0.751 5.091 4.340 -0.000 0.000 0.071 16 R C -0.088 176.205 176.300 -0.012 0.000 0.967 16 R CA -0.276 55.825 56.100 0.002 0.000 2.105 16 R CB -1.232 29.070 30.300 0.003 0.000 0.777 16 R HN 0.419 nan 8.270 nan 0.000 0.745 17 L N -1.368 119.847 121.223 -0.013 0.000 2.966 17 L HA 0.342 4.682 4.340 -0.000 0.000 0.290 17 L C -1.482 175.408 176.870 0.033 0.000 0.933 17 L CA -0.839 53.999 54.840 -0.005 0.000 1.053 17 L CB 1.006 43.073 42.059 0.012 0.000 1.631 17 L HN 0.378 nan 8.230 nan 0.000 0.350 18 K N -0.772 119.668 120.400 0.067 0.000 2.468 18 K HA 0.835 5.155 4.320 -0.000 0.000 0.252 18 K C -0.403 176.268 176.600 0.119 0.000 0.932 18 K CA -0.439 55.947 56.287 0.165 0.000 0.794 18 K CB 2.865 35.464 32.500 0.165 0.000 1.241 18 K HN 0.675 nan 8.250 nan 0.000 0.428 19 G N 0.778 109.638 108.800 0.100 0.000 3.311 19 G HA2 0.508 4.468 3.960 -0.000 0.000 0.130 19 G HA3 0.508 4.468 3.960 -0.000 0.000 0.130 19 G C -0.804 174.047 174.900 -0.082 0.000 1.323 19 G CA 0.307 45.413 45.100 0.010 0.000 1.262 19 G HN 1.167 nan 8.290 nan 0.000 0.678 20 A N -2.243 120.497 122.820 -0.133 0.000 2.435 20 A HA 0.427 4.747 4.320 -0.000 0.000 0.686 20 A C 0.518 178.027 177.584 -0.124 0.000 0.138 20 A CA 1.429 53.345 52.037 -0.202 0.000 0.024 20 A CB -1.341 17.447 19.000 -0.355 0.000 3.974 20 A HN 2.188 nan 8.150 nan 0.000 0.548 21 T N -1.108 113.377 114.554 -0.115 0.000 3.759 21 T HA 0.318 4.668 4.350 -0.000 0.000 0.277 21 T C -0.298 174.370 174.700 -0.054 0.000 0.924 21 T CA 1.812 63.868 62.100 -0.074 0.000 0.724 21 T CB -0.952 67.886 68.868 -0.050 0.000 1.145 21 T HN 2.610 nan 8.240 nan 0.000 0.873 22 K N -0.796 119.574 120.400 -0.049 0.000 3.191 22 K HA 0.570 4.890 4.320 -0.000 0.000 0.325 22 K C -0.209 176.384 176.600 -0.011 0.000 1.105 22 K CA 0.395 56.666 56.287 -0.026 0.000 0.843 22 K CB 0.219 32.712 32.500 -0.012 0.000 1.452 22 K HN 0.332 nan 8.250 nan 0.000 0.393 23 G N -0.476 108.331 108.800 0.011 0.000 3.554 23 G HA2 0.497 4.457 3.960 -0.000 0.000 0.168 23 G HA3 0.497 4.457 3.960 -0.000 0.000 0.168 23 G C -0.279 174.670 174.900 0.081 0.000 1.271 23 G CA 0.058 45.178 45.100 0.033 0.000 1.339 23 G HN 1.411 nan 8.290 nan 0.000 0.731 24 G N 0.984 109.847 108.800 0.105 0.000 4.377 24 G HA2 0.478 4.438 3.960 -0.000 0.000 0.251 24 G HA3 0.478 4.438 3.960 -0.000 0.000 0.251 24 G C -2.000 173.001 174.900 0.168 0.000 2.912 24 G CA -0.314 44.934 45.100 0.246 0.000 0.606 24 G HN 0.324 nan 8.290 nan 0.000 0.282 25 D N 0.129 120.484 120.400 -0.074 0.000 2.646 25 D HA 0.709 5.349 4.640 -0.000 0.000 0.245 25 D C 0.301 176.276 176.300 -0.542 0.000 1.099 25 D CA -0.385 53.261 54.000 -0.589 0.000 0.849 25 D CB 1.875 42.493 40.800 -0.303 0.000 1.448 25 D HN 0.347 nan 8.370 nan 0.000 0.489 26 Y N -0.129 120.134 120.300 -0.061 0.000 3.222 26 Y HA 0.074 4.624 4.550 -0.000 0.000 0.175 26 Y C 1.322 177.210 175.900 -0.021 0.000 1.017 26 Y CA -0.100 57.977 58.100 -0.038 0.000 1.751 26 Y CB -0.916 37.555 38.460 0.019 0.000 1.390 26 Y HN 0.196 nan 8.280 nan 0.000 0.326 27 V N 2.573 122.862 119.914 0.624 0.000 2.327 27 V HA 0.026 4.146 4.120 -0.000 0.000 0.190 27 V C 0.868 177.120 176.094 0.263 0.000 0.850 27 V CA 3.011 65.607 62.300 0.493 0.000 1.001 27 V CB -0.655 31.569 31.823 0.668 0.000 0.680 27 V HN 1.484 nan 8.190 nan 0.000 0.535 28 A N -3.306 119.735 122.820 0.367 0.000 3.269 28 A HA 0.657 4.977 4.320 -0.000 0.000 0.296 28 A C -0.670 177.308 177.584 0.658 0.000 1.061 28 A CA 0.370 52.609 52.037 0.336 0.000 0.577 28 A CB 0.474 19.566 19.000 0.153 0.000 1.557 28 A HN 1.717 nan 8.150 nan 0.000 0.712 29 F N -1.716 118.405 119.950 0.285 0.000 3.141 29 F HA 0.359 4.886 4.527 -0.000 0.000 0.290 29 F C 0.715 176.602 175.800 0.146 0.000 1.085 29 F CA 1.058 59.183 58.000 0.209 0.000 1.190 29 F CB -0.271 38.826 39.000 0.161 0.000 2.271 29 F HN 1.868 nan 8.300 nan 0.000 0.405 30 G N -0.304 108.710 108.800 0.358 0.000 3.897 30 G HA2 0.167 4.127 3.960 -0.000 0.000 0.207 30 G HA3 0.167 4.127 3.960 -0.000 0.000 0.207 30 G C 0.106 175.236 174.900 0.384 0.000 0.872 30 G CA 0.311 45.585 45.100 0.290 0.000 0.872 30 G HN 0.144 nan 8.290 nan 0.000 0.442 31 D N -1.541 119.054 120.400 0.325 0.000 3.026 31 D HA -0.108 4.532 4.640 -0.000 0.000 0.205 31 D C -0.609 175.766 176.300 0.126 0.000 1.028 31 D CA 1.028 55.120 54.000 0.154 0.000 0.991 31 D CB -1.728 39.063 40.800 -0.014 0.000 1.067 31 D HN 0.532 nan 8.370 nan 0.000 0.439 32 Y N 0.583 120.905 120.300 0.036 0.000 2.919 32 Y HA 0.640 5.190 4.550 -0.000 0.000 0.341 32 Y C 1.126 177.066 175.900 0.067 0.000 1.045 32 Y CA -1.239 56.884 58.100 0.039 0.000 1.218 32 Y CB 1.156 39.613 38.460 -0.005 0.000 1.137 32 Y HN -0.006 nan 8.280 nan 0.000 0.577 33 G N 2.287 111.202 108.800 0.193 0.000 2.416 33 G HA2 0.710 4.670 3.960 -0.000 0.000 0.329 33 G HA3 0.710 4.670 3.960 -0.000 0.000 0.329 33 G C -1.211 173.734 174.900 0.074 0.000 1.173 33 G CA -0.943 44.229 45.100 0.120 0.000 0.929 33 G HN 0.419 nan 8.290 nan 0.000 0.475 34 L N 1.978 123.228 121.223 0.044 0.000 2.343 34 L HA 0.633 4.973 4.340 -0.000 0.000 0.278 34 L C -0.441 176.411 176.870 -0.030 0.000 0.996 34 L CA -1.107 53.751 54.840 0.031 0.000 0.831 34 L CB 1.660 43.756 42.059 0.061 0.000 1.232 34 L HN 0.308 nan 8.230 nan 0.000 0.413 35 V N 2.579 122.473 119.914 -0.033 0.000 2.604 35 V HA 0.842 4.962 4.120 -0.000 0.000 0.305 35 V C 0.489 176.562 176.094 -0.036 0.000 1.043 35 V CA -0.226 62.033 62.300 -0.068 0.000 0.888 35 V CB 1.876 33.655 31.823 -0.072 0.000 0.995 35 V HN 0.933 nan 8.190 nan 0.000 0.429 36 A N 5.324 128.118 122.820 -0.043 0.000 2.267 36 A HA 0.725 5.045 4.320 -0.000 0.000 0.276 36 A C 0.490 178.060 177.584 -0.023 0.000 1.336 36 A CA 0.563 52.586 52.037 -0.023 0.000 0.815 36 A CB 0.397 19.382 19.000 -0.025 0.000 1.256 36 A HN 1.040 nan 8.150 nan 0.000 0.512 37 L N -4.145 117.067 121.223 -0.019 0.000 1.362 37 L HA 0.144 4.484 4.340 -0.000 0.000 0.100 37 L C 0.243 177.100 176.870 -0.022 0.000 1.446 37 L CA 0.078 54.908 54.840 -0.017 0.000 1.142 37 L CB 0.053 42.107 42.059 -0.008 0.000 2.348 37 L HN 0.537 nan 8.230 nan 0.000 0.458 38 E N 0.769 120.958 120.200 -0.019 0.000 2.723 38 E HA 0.223 4.573 4.350 -0.000 0.000 0.219 38 E C -2.229 174.350 176.600 -0.035 0.000 1.060 38 E CA -1.206 55.179 56.400 -0.026 0.000 1.291 38 E CB 0.463 30.153 29.700 -0.016 0.000 1.265 38 E HN 0.294 nan 8.360 nan 0.000 0.438 39 P HA 0.582 nan 4.420 nan 0.000 0.301 39 P C -0.232 176.987 177.300 -0.133 0.000 1.369 39 P CA -0.027 63.041 63.100 -0.053 0.000 0.836 39 P CB 0.711 32.397 31.700 -0.023 0.000 2.095 40 A N -3.295 119.423 122.820 -0.170 0.000 4.379 40 A HA 0.192 4.512 4.320 -0.000 0.000 0.104 40 A C -1.342 176.120 177.584 -0.204 0.000 1.250 40 A CA -0.683 51.099 52.037 -0.425 0.000 1.448 40 A CB -0.958 17.614 19.000 -0.713 0.000 1.692 40 A HN 0.282 nan 8.150 nan 0.000 0.785 41 W N 0.252 121.609 121.300 0.094 0.000 2.283 41 W HA 0.667 5.327 4.660 -0.000 0.000 0.341 41 W C -0.195 176.405 176.519 0.135 0.000 1.206 41 W CA -0.451 56.998 57.345 0.174 0.000 1.294 41 W CB 1.067 30.738 29.460 0.351 0.000 1.154 41 W HN 0.620 nan 8.180 nan 0.000 0.613 42 I N 2.266 123.048 120.570 0.354 0.000 2.571 42 I HA 0.082 4.252 4.170 -0.000 0.000 0.289 42 I C 0.181 176.333 176.117 0.058 0.000 1.115 42 I CA -0.425 60.979 61.300 0.173 0.000 1.045 42 I CB 1.680 39.746 38.000 0.109 0.000 1.238 42 I HN 0.471 nan 8.210 nan 0.000 0.424 43 T N 5.762 120.299 114.554 -0.029 0.000 2.819 43 T HA 0.074 4.424 4.350 -0.000 0.000 0.282 43 T C 1.478 176.123 174.700 -0.092 0.000 1.013 43 T CA 0.798 62.816 62.100 -0.136 0.000 1.159 43 T CB 0.462 69.259 68.868 -0.118 0.000 1.007 43 T HN 0.811 nan 8.240 nan 0.000 0.514 44 A N 4.432 127.178 122.820 -0.124 0.000 1.892 44 A HA -0.164 4.156 4.320 -0.000 0.000 0.218 44 A C 2.264 179.808 177.584 -0.066 0.000 1.188 44 A CA 2.179 54.165 52.037 -0.085 0.000 0.631 44 A CB -0.912 18.037 19.000 -0.085 0.000 0.822 44 A HN 0.883 nan 8.150 nan 0.000 0.447 45 Q N -0.804 118.954 119.800 -0.069 0.000 1.857 45 Q HA -0.252 4.088 4.340 -0.000 0.000 0.237 45 Q C 2.198 178.177 176.000 -0.035 0.000 1.004 45 Q CA 2.100 57.874 55.803 -0.048 0.000 0.881 45 Q CB -0.822 27.886 28.738 -0.051 0.000 0.946 45 Q HN 0.789 nan 8.270 nan 0.000 0.421 46 Q N -0.075 119.704 119.800 -0.034 0.000 2.208 46 Q HA -0.308 4.032 4.340 -0.000 0.000 0.219 46 Q C 1.883 177.879 176.000 -0.006 0.000 1.027 46 Q CA 2.317 58.110 55.803 -0.017 0.000 0.925 46 Q CB -0.494 28.236 28.738 -0.013 0.000 1.006 46 Q HN 0.460 nan 8.270 nan 0.000 0.415 47 I N 0.937 121.502 120.570 -0.008 0.000 2.044 47 I HA -0.382 3.788 4.170 -0.000 0.000 0.234 47 I C 2.382 178.500 176.117 0.002 0.000 1.031 47 I CA 2.009 63.309 61.300 0.001 0.000 1.305 47 I CB -0.762 37.231 38.000 -0.012 0.000 1.026 47 I HN 0.391 nan 8.210 nan 0.000 0.392 48 E N 1.633 121.826 120.200 -0.012 0.000 2.169 48 E HA -0.324 4.026 4.350 -0.000 0.000 0.202 48 E C 2.124 178.728 176.600 0.006 0.000 1.016 48 E CA 1.654 58.050 56.400 -0.007 0.000 0.817 48 E CB -0.852 28.837 29.700 -0.018 0.000 0.736 48 E HN 0.626 nan 8.360 nan 0.000 0.462 49 A N 2.486 125.308 122.820 0.003 0.000 1.842 49 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 49 A C 2.649 180.247 177.584 0.023 0.000 1.206 49 A CA 3.020 55.062 52.037 0.008 0.000 0.630 49 A CB -1.239 17.763 19.000 0.003 0.000 0.839 49 A HN 0.381 nan 8.150 nan 0.000 0.447 50 A N 0.639 123.477 122.820 0.029 0.000 1.896 50 A HA -0.317 4.003 4.320 -0.000 0.000 0.220 50 A C 2.132 179.754 177.584 0.064 0.000 1.206 50 A CA 3.524 55.590 52.037 0.049 0.000 0.647 50 A CB -0.765 18.268 19.000 0.055 0.000 0.828 50 A HN 0.831 nan 8.150 nan 0.000 0.455 51 R N 0.148 120.682 120.500 0.057 0.000 2.159 51 R HA -0.185 4.155 4.340 -0.000 0.000 0.249 51 R C 1.572 177.919 176.300 0.079 0.000 1.136 51 R CA 2.561 58.701 56.100 0.068 0.000 0.951 51 R CB -1.984 28.340 30.300 0.040 0.000 0.876 51 R HN 0.290 nan 8.270 nan 0.000 0.440 52 V N 1.471 121.417 119.914 0.054 0.000 2.214 52 V HA -0.269 3.851 4.120 -0.000 0.000 0.244 52 V C 2.621 178.751 176.094 0.060 0.000 1.045 52 V CA 2.535 64.865 62.300 0.050 0.000 0.993 52 V CB -1.463 30.377 31.823 0.028 0.000 0.633 52 V HN 0.693 nan 8.190 nan 0.000 0.449 53 A N 0.238 123.082 122.820 0.041 0.000 1.900 53 A HA -0.385 3.935 4.320 -0.000 0.000 0.225 53 A C 2.187 179.787 177.584 0.027 0.000 1.414 53 A CA 3.272 55.323 52.037 0.023 0.000 0.702 53 A CB -0.778 18.235 19.000 0.022 0.000 0.845 53 A HN 0.501 nan 8.150 nan 0.000 0.478 54 M N -0.952 118.698 119.600 0.082 0.000 2.200 54 M HA -0.139 4.341 4.480 -0.000 0.000 0.261 54 M C 2.254 178.713 176.300 0.266 0.000 1.074 54 M CA 1.917 57.307 55.300 0.150 0.000 1.098 54 M CB -2.036 30.816 32.600 0.420 0.000 1.268 54 M HN 0.254 nan 8.290 nan 0.000 0.432 55 V N 1.414 121.514 119.914 0.311 0.000 2.252 55 V HA -0.381 3.739 4.120 -0.000 0.000 0.255 55 V C 2.679 178.898 176.094 0.208 0.000 1.071 55 V CA 2.981 65.441 62.300 0.268 0.000 1.050 55 V CB -1.314 30.592 31.823 0.138 0.000 0.654 55 V HN 0.550 nan 8.190 nan 0.000 0.448 56 R N 0.340 120.913 120.500 0.121 0.000 2.070 56 R HA -0.191 4.149 4.340 -0.000 0.000 0.232 56 R C 2.250 178.608 176.300 0.097 0.000 1.138 56 R CA 2.455 58.607 56.100 0.086 0.000 0.936 56 R CB -1.576 28.752 30.300 0.047 0.000 0.839 56 R HN 0.697 nan 8.270 nan 0.000 0.429 57 H N -0.244 118.752 119.070 -0.123 0.000 2.289 57 H HA -0.144 4.412 4.556 -0.000 0.000 0.294 57 H C -0.012 175.217 175.328 -0.165 0.000 1.095 57 H CA 1.199 57.110 56.048 -0.229 0.000 1.256 57 H CB -0.133 29.348 29.762 -0.469 0.000 1.359 57 H HN 0.247 nan 8.280 nan 0.000 0.487 58 F N 2.843 122.787 119.950 -0.010 0.000 2.538 58 F HA -0.042 4.485 4.527 0.000 0.000 0.363 58 F C 1.069 176.844 175.800 -0.042 0.000 1.227 58 F CA 0.807 58.740 58.000 -0.112 0.000 1.272 58 F CB -0.839 38.119 39.000 -0.070 0.000 1.734 58 F HN 0.355 nan 8.300 nan 0.000 0.685 59 R N -0.126 120.433 120.500 0.098 0.000 3.847 59 R HA -0.379 3.961 4.340 -0.000 0.000 0.274 59 R C 0.076 176.427 176.300 0.085 0.000 1.208 59 R CA 1.322 57.472 56.100 0.083 0.000 0.807 59 R CB -2.638 27.701 30.300 0.064 0.000 1.149 59 R HN 0.536 nan 8.270 nan 0.000 0.525 60 R N -2.780 117.788 120.500 0.113 0.000 3.332 60 R HA -0.158 4.182 4.340 -0.000 0.000 0.263 60 R C 0.831 177.174 176.300 0.073 0.000 1.053 60 R CA 1.083 57.240 56.100 0.096 0.000 0.705 60 R CB -2.111 28.230 30.300 0.067 0.000 1.166 60 R HN 0.815 nan 8.270 nan 0.000 0.427 61 G N -1.303 107.541 108.800 0.073 0.000 3.125 61 G HA2 0.365 4.325 3.960 -0.000 0.000 0.136 61 G HA3 0.365 4.325 3.960 -0.000 0.000 0.136 61 G C 0.431 175.330 174.900 -0.002 0.000 1.411 61 G CA -0.190 44.929 45.100 0.033 0.000 1.130 61 G HN 0.589 nan 8.290 nan 0.000 0.701 62 G N 2.437 111.221 108.800 -0.028 0.000 2.193 62 G HA2 0.271 4.231 3.960 -0.000 0.000 0.275 62 G HA3 0.271 4.231 3.960 -0.000 0.000 0.275 62 G C 0.374 175.174 174.900 -0.167 0.000 0.882 62 G CA 0.240 45.287 45.100 -0.088 0.000 1.135 62 G HN 0.256 nan 8.290 nan 0.000 0.349 63 K N 1.309 121.630 120.400 -0.133 0.000 2.591 63 K HA -0.049 4.271 4.320 -0.000 0.000 0.280 63 K C 1.262 177.678 176.600 -0.306 0.000 0.964 63 K CA 0.290 56.494 56.287 -0.139 0.000 1.014 63 K CB 0.230 32.721 32.500 -0.015 0.000 0.877 63 K HN 0.523 nan 8.250 nan 0.000 0.502 64 I N 0.780 121.224 120.570 -0.210 0.000 3.660 64 I HA 0.302 4.472 4.170 -0.000 0.000 0.285 64 I C 1.387 177.532 176.117 0.046 0.000 1.266 64 I CA -0.891 60.250 61.300 -0.265 0.000 0.987 64 I CB 0.531 38.468 38.000 -0.105 0.000 1.417 64 I HN 0.466 nan 8.210 nan 0.000 0.590 65 F N -0.639 119.184 119.950 -0.213 0.000 2.171 65 F HA 0.462 4.989 4.527 0.000 0.000 0.220 65 F C 0.447 176.141 175.800 -0.176 0.000 1.118 65 F CA -0.211 57.655 58.000 -0.224 0.000 1.229 65 F CB 1.015 39.806 39.000 -0.349 0.000 1.616 65 F HN 0.289 nan 8.300 nan 0.000 0.477 66 I N -1.811 118.758 120.570 -0.001 0.000 3.396 66 I HA 0.256 4.426 4.170 -0.000 0.000 0.322 66 I C -0.759 175.413 176.117 0.093 0.000 1.329 66 I CA -0.654 60.630 61.300 -0.026 0.000 1.052 66 I CB 1.229 39.142 38.000 -0.146 0.000 1.188 66 I HN 0.344 nan 8.210 nan 0.000 0.421 67 R N -0.615 119.956 120.500 0.118 0.000 4.691 67 R HA 0.244 4.584 4.340 -0.000 0.000 0.246 67 R C -0.795 175.623 176.300 0.196 0.000 0.891 67 R CA -0.872 55.400 56.100 0.288 0.000 0.626 67 R CB -0.536 29.889 30.300 0.210 0.000 2.049 67 R HN 0.228 nan 8.270 nan 0.000 0.373 68 I N 0.567 121.238 120.570 0.169 0.000 3.478 68 I HA 0.263 4.433 4.170 -0.000 0.000 0.206 68 I C 0.274 176.552 176.117 0.267 0.000 1.374 68 I CA 0.553 61.962 61.300 0.182 0.000 0.959 68 I CB 0.051 38.132 38.000 0.136 0.000 1.603 68 I HN 0.402 nan 8.210 nan 0.000 0.910 69 F N 0.798 120.789 119.950 0.069 0.000 2.664 69 F HA 0.436 4.963 4.527 0.000 0.000 0.317 69 F C -2.020 173.836 175.800 0.093 0.000 1.108 69 F CA -1.745 56.298 58.000 0.072 0.000 0.957 69 F CB 1.931 40.968 39.000 0.061 0.000 1.365 69 F HN 0.233 nan 8.300 nan 0.000 0.475 70 P HA -0.025 nan 4.420 nan 0.000 0.251 70 P C 0.258 177.635 177.300 0.130 0.000 1.251 70 P CA 0.865 63.869 63.100 -0.160 0.000 0.763 70 P CB -0.092 31.409 31.700 -0.332 0.000 1.067 71 D N -0.126 120.464 120.400 0.317 0.000 3.609 71 D HA -0.264 4.376 4.640 -0.000 0.000 0.548 71 D C 0.592 177.089 176.300 0.329 0.000 1.197 71 D CA 1.808 56.030 54.000 0.369 0.000 1.532 71 D CB -0.813 40.182 40.800 0.326 0.000 0.415 71 D HN 0.309 nan 8.370 nan 0.000 0.646 72 K N 0.787 121.430 120.400 0.405 0.000 2.245 72 K HA 0.570 4.890 4.320 -0.000 0.000 0.234 72 K C -2.616 174.311 176.600 0.544 0.000 1.021 72 K CA -1.684 54.841 56.287 0.398 0.000 0.898 72 K CB 1.925 34.576 32.500 0.251 0.000 1.163 72 K HN 0.051 nan 8.250 nan 0.000 0.459 73 P HA 0.292 nan 4.420 nan 0.000 0.294 73 P C -1.535 175.831 177.300 0.111 0.000 1.413 73 P CA -0.578 62.674 63.100 0.254 0.000 0.982 73 P CB 0.211 32.123 31.700 0.355 0.000 1.035 74 Y N 1.087 121.145 120.300 -0.402 0.000 2.308 74 Y HA 0.533 5.083 4.550 0.000 0.000 0.329 74 Y C 0.873 176.588 175.900 -0.309 0.000 1.111 74 Y CA -0.543 57.344 58.100 -0.355 0.000 1.179 74 Y CB 1.344 39.557 38.460 -0.412 0.000 1.201 74 Y HN 0.148 nan 8.280 nan 0.000 0.483 75 T N 2.827 117.325 114.554 -0.094 0.000 2.879 75 T HA 0.197 4.547 4.350 -0.000 0.000 0.290 75 T C 0.159 174.813 174.700 -0.076 0.000 0.993 75 T CA -1.167 60.886 62.100 -0.077 0.000 0.975 75 T CB 1.294 70.130 68.868 -0.053 0.000 0.981 75 T HN 0.578 nan 8.240 nan 0.000 0.439 76 K N 1.387 121.750 120.400 -0.062 0.000 2.397 76 K HA 0.440 4.760 4.320 -0.000 0.000 0.202 76 K C 0.740 177.317 176.600 -0.039 0.000 1.022 76 K CA -0.406 55.848 56.287 -0.054 0.000 1.141 76 K CB 0.051 32.520 32.500 -0.051 0.000 0.857 76 K HN 0.339 nan 8.250 nan 0.000 0.514 77 K N -0.491 119.889 120.400 -0.034 0.000 1.673 77 K HA -0.272 4.048 4.320 -0.000 0.000 0.127 77 K C -1.603 174.988 176.600 -0.015 0.000 1.035 77 K CA 1.757 58.031 56.287 -0.021 0.000 0.314 77 K CB -2.676 29.811 32.500 -0.021 0.000 0.670 77 K HN 0.172 nan 8.250 nan 0.000 0.842 78 P HA -0.217 nan 4.420 nan 0.000 0.233 78 P C 0.923 178.217 177.300 -0.010 0.000 0.947 78 P CA 2.953 66.047 63.100 -0.010 0.000 1.064 78 P CB -0.001 31.693 31.700 -0.011 0.000 0.664 79 L N -5.172 116.044 121.223 -0.011 0.000 4.623 79 L HA 0.271 4.611 4.340 -0.000 0.000 0.468 79 L C -0.031 176.831 176.870 -0.012 0.000 0.911 79 L CA 0.153 54.987 54.840 -0.011 0.000 1.860 79 L CB 0.018 42.072 42.059 -0.007 0.000 2.029 79 L HN 0.187 nan 8.230 nan 0.000 0.620 80 E N -1.581 118.612 120.200 -0.011 0.000 1.442 80 E HA 0.004 4.354 4.350 -0.000 0.000 0.199 80 E C 0.253 176.847 176.600 -0.009 0.000 0.721 80 E CA 0.478 56.871 56.400 -0.011 0.000 0.973 80 E CB -1.976 27.718 29.700 -0.010 0.000 4.295 80 E HN -0.022 nan 8.360 nan 0.000 0.545 81 V N 1.593 121.502 119.914 -0.008 0.000 2.279 81 V HA -0.093 4.027 4.120 -0.000 0.000 0.136 81 V C 1.350 177.440 176.094 -0.007 0.000 0.726 81 V CA 1.683 63.979 62.300 -0.007 0.000 1.184 81 V CB -0.312 31.507 31.823 -0.006 0.000 0.757 81 V HN 0.625 nan 8.190 nan 0.000 0.443 82 R N 0.356 120.852 120.500 -0.006 0.000 2.837 82 R HA 0.560 4.900 4.340 -0.000 0.000 0.271 82 R C -1.138 175.158 176.300 -0.007 0.000 0.993 82 R CA -0.892 55.204 56.100 -0.006 0.000 0.931 82 R CB 1.651 31.948 30.300 -0.005 0.000 1.206 82 R HN 0.615 nan 8.270 nan 0.000 0.474 83 M N 1.505 121.101 119.600 -0.007 0.000 2.209 83 M HA 0.566 5.046 4.480 -0.000 0.000 0.355 83 M C 0.173 176.469 176.300 -0.007 0.000 1.171 83 M CA -1.423 53.872 55.300 -0.008 0.000 1.069 83 M CB 0.416 33.010 32.600 -0.010 0.000 1.622 83 M HN 0.810 nan 8.290 nan 0.000 0.459 84 G N 2.100 110.896 108.800 -0.007 0.000 4.541 84 G HA2 -0.021 3.939 3.960 -0.000 0.000 0.221 84 G HA3 -0.021 3.939 3.960 -0.000 0.000 0.221 84 G C -0.170 174.727 174.900 -0.005 0.000 0.774 84 G CA -0.316 44.781 45.100 -0.005 0.000 1.044 84 G HN 0.873 nan 8.290 nan 0.000 0.768 85 K N 0.896 121.293 120.400 -0.005 0.000 2.234 85 K HA 0.508 4.828 4.320 -0.000 0.000 0.251 85 K C 1.633 178.231 176.600 -0.004 0.000 1.011 85 K CA 0.532 56.817 56.287 -0.004 0.000 0.889 85 K CB 0.416 32.913 32.500 -0.005 0.000 1.011 85 K HN 0.221 nan 8.250 nan 0.000 0.505 86 G N 1.360 110.159 108.800 -0.001 0.000 2.843 86 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.205 86 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.205 86 G C 0.300 175.199 174.900 -0.002 0.000 1.160 86 G CA 0.899 45.998 45.100 -0.001 0.000 0.819 86 G HN 0.922 nan 8.290 nan 0.000 0.516 87 K N -1.928 118.469 120.400 -0.006 0.000 3.472 87 K HA -0.160 4.160 4.320 -0.000 0.000 0.315 87 K C 1.252 177.848 176.600 -0.007 0.000 1.320 87 K CA 0.780 57.061 56.287 -0.011 0.000 0.962 87 K CB -1.722 30.770 32.500 -0.013 0.000 1.251 87 K HN 0.530 nan 8.250 nan 0.000 0.443 88 G N 0.449 109.249 108.800 -0.000 0.000 2.268 88 G HA2 0.058 4.018 3.960 -0.000 0.000 0.330 88 G HA3 0.058 4.018 3.960 -0.000 0.000 0.330 88 G C -0.314 174.591 174.900 0.009 0.000 1.413 88 G CA 0.617 45.721 45.100 0.007 0.000 1.094 88 G HN 0.675 nan 8.290 nan 0.000 0.581 89 N N -2.148 116.564 118.700 0.020 0.000 4.102 89 N HA -0.139 4.601 4.740 -0.000 0.000 0.315 89 N C -0.476 175.058 175.510 0.040 0.000 2.203 89 N CA 0.330 53.396 53.050 0.027 0.000 2.949 89 N CB -0.699 37.794 38.487 0.010 0.000 0.308 89 N HN 0.853 nan 8.380 nan 0.000 0.727 90 V N -0.374 119.590 119.914 0.082 0.000 2.732 90 V HA 0.778 4.898 4.120 -0.000 0.000 0.310 90 V C 0.733 176.905 176.094 0.130 0.000 1.053 90 V CA -0.056 62.336 62.300 0.154 0.000 0.957 90 V CB 2.082 34.063 31.823 0.262 0.000 1.018 90 V HN 0.941 nan 8.190 nan 0.000 0.452 91 E N 2.920 123.099 120.200 -0.034 0.000 2.597 91 E HA 0.214 4.564 4.350 -0.000 0.000 0.256 91 E C 0.759 177.136 176.600 -0.372 0.000 1.120 91 E CA 0.572 56.914 56.400 -0.098 0.000 1.824 91 E CB 0.434 30.089 29.700 -0.076 0.000 3.035 91 E HN 1.112 nan 8.360 nan 0.000 1.045 92 G N 1.306 109.671 108.800 -0.725 0.000 2.557 92 G HA2 0.576 4.536 3.960 -0.000 0.000 0.310 92 G HA3 0.576 4.536 3.960 -0.000 0.000 0.310 92 G C -1.567 172.603 174.900 -1.217 0.000 1.328 92 G CA -0.493 44.163 45.100 -0.741 0.000 0.945 92 G HN -0.052 nan 8.290 nan 0.000 0.494 93 Y N 1.511 121.621 120.300 -0.318 0.000 2.352 93 Y HA 0.706 5.256 4.550 -0.000 0.000 0.339 93 Y C 0.487 176.169 175.900 -0.363 0.000 0.992 93 Y CA -0.971 56.967 58.100 -0.270 0.000 1.100 93 Y CB 2.142 40.555 38.460 -0.077 0.000 1.192 93 Y HN 0.638 nan 8.280 nan 0.000 0.458 94 V N -0.484 119.314 119.914 -0.194 0.000 3.153 94 V HA 0.946 5.066 4.120 -0.000 0.000 0.306 94 V C -1.154 175.075 176.094 0.224 0.000 1.550 94 V CA -1.071 61.183 62.300 -0.076 0.000 1.027 94 V CB 1.054 32.705 31.823 -0.285 0.000 1.071 94 V HN 0.978 nan 8.190 nan 0.000 0.475 95 A N -0.037 122.909 122.820 0.210 0.000 2.332 95 A HA 0.760 5.080 4.320 -0.000 0.000 0.258 95 A C -0.286 177.502 177.584 0.339 0.000 1.087 95 A CA 0.023 52.209 52.037 0.248 0.000 0.802 95 A CB 0.942 20.039 19.000 0.161 0.000 1.042 95 A HN 1.741 nan 8.150 nan 0.000 0.489 96 V N 2.616 122.670 119.914 0.232 0.000 2.465 96 V HA 0.360 4.480 4.120 -0.000 0.000 0.263 96 V C -0.705 175.408 176.094 0.031 0.000 0.981 96 V CA -0.306 62.071 62.300 0.128 0.000 0.838 96 V CB 0.582 32.499 31.823 0.158 0.000 1.068 96 V HN 0.822 nan 8.190 nan 0.000 0.458 97 V N 1.835 121.748 119.914 -0.001 0.000 2.588 97 V HA 0.719 4.839 4.120 -0.000 0.000 0.304 97 V C -0.025 176.024 176.094 -0.074 0.000 1.042 97 V CA -0.588 61.700 62.300 -0.021 0.000 0.877 97 V CB 1.852 33.678 31.823 0.005 0.000 0.996 97 V HN 0.511 nan 8.190 nan 0.000 0.425 98 K N 2.463 122.813 120.400 -0.084 0.000 2.485 98 K HA 0.303 4.623 4.320 -0.000 0.000 0.200 98 K C -2.351 174.209 176.600 -0.068 0.000 1.352 98 K CA -0.012 56.212 56.287 -0.105 0.000 0.953 98 K CB 0.471 32.880 32.500 -0.151 0.000 1.387 98 K HN 0.611 nan 8.250 nan 0.000 0.512 99 P HA 0.185 nan 4.420 nan 0.000 0.294 99 P C -0.273 177.011 177.300 -0.027 0.000 1.389 99 P CA -0.029 63.053 63.100 -0.030 0.000 0.875 99 P CB 0.982 32.672 31.700 -0.015 0.000 1.018 100 G N 5.315 114.099 108.800 -0.028 0.000 2.447 100 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.257 100 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.257 100 G C 0.011 174.881 174.900 -0.050 0.000 0.220 100 G CA -0.164 44.918 45.100 -0.031 0.000 1.103 100 G HN 0.487 nan 8.290 nan 0.000 0.502 101 R N 1.181 121.638 120.500 -0.072 0.000 2.540 101 R HA 0.398 4.738 4.340 -0.000 0.000 0.287 101 R C 0.325 176.497 176.300 -0.213 0.000 0.980 101 R CA -1.514 54.512 56.100 -0.123 0.000 0.966 101 R CB 1.513 31.756 30.300 -0.095 0.000 1.106 101 R HN 0.352 nan 8.270 nan 0.000 0.480 102 V N 5.075 124.767 119.914 -0.371 0.000 2.382 102 V HA 0.016 4.136 4.120 -0.000 0.000 0.250 102 V C -0.291 175.311 176.094 -0.819 0.000 1.069 102 V CA 0.470 62.348 62.300 -0.702 0.000 1.130 102 V CB -0.332 30.875 31.823 -1.027 0.000 1.165 102 V HN 0.413 nan 8.190 nan 0.000 0.483 103 M N 7.999 127.314 119.600 -0.475 0.000 2.088 103 M HA 0.474 4.954 4.480 -0.000 0.000 0.346 103 M C -0.872 175.354 176.300 -0.122 0.000 1.111 103 M CA -0.277 54.908 55.300 -0.191 0.000 1.017 103 M CB 1.104 33.667 32.600 -0.062 0.000 1.568 103 M HN 0.414 nan 8.290 nan 0.000 0.445 104 F N 1.920 121.857 119.950 -0.021 0.000 2.347 104 F HA 0.534 5.061 4.527 -0.000 0.000 0.366 104 F C 0.168 175.956 175.800 -0.020 0.000 1.107 104 F CA -0.925 57.067 58.000 -0.014 0.000 1.058 104 F CB 0.729 39.679 39.000 -0.082 0.000 1.236 104 F HN 0.364 nan 8.300 nan 0.000 0.456 105 E N 2.175 122.468 120.200 0.155 0.000 2.244 105 E HA 0.488 4.838 4.350 -0.000 0.000 0.260 105 E C -0.635 175.831 176.600 -0.224 0.000 0.884 105 E CA -0.468 55.943 56.400 0.017 0.000 0.777 105 E CB 2.434 32.185 29.700 0.084 0.000 1.197 105 E HN 0.412 nan 8.360 nan 0.000 0.416 106 V N 2.154 121.716 119.914 -0.588 0.000 3.859 106 V HA 0.864 4.984 4.120 -0.000 0.000 0.277 106 V C 0.402 175.717 176.094 -1.298 0.000 1.173 106 V CA 0.702 62.144 62.300 -1.430 0.000 0.872 106 V CB 1.448 32.476 31.823 -1.325 0.000 1.240 106 V HN 0.817 nan 8.190 nan 0.000 0.437 107 A N -1.195 120.894 122.820 -1.219 0.000 3.483 107 A HA 0.328 4.648 4.320 -0.000 0.000 0.206 107 A C 1.499 178.866 177.584 -0.361 0.000 1.437 107 A CA 0.883 52.440 52.037 -0.799 0.000 1.324 107 A CB -1.419 16.721 19.000 -1.434 0.000 0.762 107 A HN 2.633 nan 8.150 nan 0.000 0.416 108 G N -1.128 107.671 108.800 -0.000 0.000 2.226 108 G HA2 0.099 4.059 3.960 -0.000 0.000 0.176 108 G HA3 0.099 4.059 3.960 -0.000 0.000 0.176 108 G C 0.847 175.829 174.900 0.136 0.000 1.042 108 G CA 0.814 46.017 45.100 0.173 0.000 0.732 108 G HN 1.614 nan 8.290 nan 0.000 0.494 109 V N 0.233 120.283 119.914 0.226 0.000 2.548 109 V HA 0.082 4.202 4.120 -0.000 0.000 0.249 109 V C 1.917 178.064 176.094 0.090 0.000 1.055 109 V CA 2.892 65.321 62.300 0.215 0.000 1.065 109 V CB -0.416 31.655 31.823 0.413 0.000 0.681 109 V HN 1.283 nan 8.190 nan 0.000 0.462 110 T N 2.247 116.806 114.554 0.008 0.000 3.032 110 T HA -0.122 4.228 4.350 -0.000 0.000 0.453 110 T C -0.332 174.355 174.700 -0.021 0.000 0.774 110 T CA 1.196 63.263 62.100 -0.055 0.000 2.352 110 T CB -0.910 67.942 68.868 -0.027 0.000 1.663 110 T HN 0.763 nan 8.240 nan 0.000 0.599 111 E N -0.398 119.785 120.200 -0.029 0.000 5.926 111 E HA -0.038 4.312 4.350 -0.000 0.000 0.547 111 E C 0.516 177.135 176.600 0.032 0.000 1.334 111 E CA 0.010 56.410 56.400 -0.000 0.000 2.995 111 E CB -0.838 28.868 29.700 0.011 0.000 0.819 111 E HN 0.438 nan 8.360 nan 0.000 0.266 112 E N 0.667 120.883 120.200 0.028 0.000 2.510 112 E HA -0.139 4.211 4.350 -0.000 0.000 0.202 112 E C 1.349 177.989 176.600 0.067 0.000 1.072 112 E CA 1.503 57.927 56.400 0.040 0.000 0.883 112 E CB -0.174 29.542 29.700 0.026 0.000 0.818 112 E HN 0.353 nan 8.360 nan 0.000 0.548 113 Q N 0.751 120.592 119.800 0.068 0.000 2.020 113 Q HA -0.007 4.333 4.340 -0.000 0.000 0.198 113 Q C 2.349 178.387 176.000 0.062 0.000 0.974 113 Q CA 1.600 57.447 55.803 0.073 0.000 0.829 113 Q CB -0.347 28.385 28.738 -0.010 0.000 0.894 113 Q HN 0.412 nan 8.270 nan 0.000 0.433 114 A N 1.224 124.134 122.820 0.150 0.000 1.873 114 A HA -0.274 4.046 4.320 -0.000 0.000 0.218 114 A C 2.068 179.765 177.584 0.188 0.000 1.193 114 A CA 1.685 53.922 52.037 0.334 0.000 0.629 114 A CB -0.691 18.541 19.000 0.387 0.000 0.826 114 A HN 0.293 nan 8.150 nan 0.000 0.447 115 M N -0.913 118.767 119.600 0.133 0.000 3.267 115 M HA -0.264 4.216 4.480 -0.000 0.000 0.277 115 M C 2.083 178.432 176.300 0.082 0.000 1.045 115 M CA 2.217 57.573 55.300 0.093 0.000 1.055 115 M CB -1.574 31.061 32.600 0.059 0.000 1.224 115 M HN 0.489 nan 8.290 nan 0.000 0.557 116 E N -0.123 120.122 120.200 0.075 0.000 2.082 116 E HA -0.268 4.082 4.350 -0.000 0.000 0.215 116 E C 1.934 178.552 176.600 0.030 0.000 1.048 116 E CA 1.976 58.396 56.400 0.033 0.000 0.869 116 E CB -0.685 29.036 29.700 0.036 0.000 0.773 116 E HN 0.596 nan 8.360 nan 0.000 0.466 117 A N 1.423 124.305 122.820 0.103 0.000 1.894 117 A HA -0.289 4.031 4.320 -0.000 0.000 0.220 117 A C 2.474 180.079 177.584 0.035 0.000 1.237 117 A CA 2.852 54.882 52.037 -0.011 0.000 0.660 117 A CB -1.287 17.498 19.000 -0.358 0.000 0.835 117 A HN 0.303 nan 8.150 nan 0.000 0.461 118 L N -1.963 119.317 121.223 0.095 0.000 1.970 118 L HA -0.229 4.111 4.340 -0.000 0.000 0.212 118 L C 2.578 179.492 176.870 0.073 0.000 1.071 118 L CA 1.867 56.768 54.840 0.103 0.000 0.751 118 L CB -1.092 41.036 42.059 0.116 0.000 0.889 118 L HN 0.306 nan 8.230 nan 0.000 0.432 119 R N 0.574 121.106 120.500 0.053 0.000 2.259 119 R HA -0.273 4.067 4.340 -0.000 0.000 0.247 119 R C 2.245 178.581 176.300 0.060 0.000 1.114 119 R CA 2.623 58.741 56.100 0.029 0.000 0.926 119 R CB -1.094 29.191 30.300 -0.024 0.000 0.937 119 R HN 0.434 nan 8.270 nan 0.000 0.434 120 I N -0.081 120.508 120.570 0.031 0.000 2.162 120 I HA -0.214 3.956 4.170 -0.000 0.000 0.238 120 I C 2.768 178.943 176.117 0.096 0.000 1.076 120 I CA 1.057 62.401 61.300 0.073 0.000 1.353 120 I CB -0.719 37.282 38.000 0.002 0.000 1.063 120 I HN 0.263 nan 8.210 nan 0.000 0.408 121 A N 1.322 124.178 122.820 0.060 0.000 1.893 121 A HA -0.319 4.001 4.320 -0.000 0.000 0.222 121 A C 2.352 179.973 177.584 0.063 0.000 1.309 121 A CA 2.930 55.003 52.037 0.060 0.000 0.681 121 A CB -1.734 17.310 19.000 0.074 0.000 0.842 121 A HN 0.531 nan 8.150 nan 0.000 0.468 122 G N -2.570 106.276 108.800 0.077 0.000 2.411 122 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.213 122 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.213 122 G C 1.300 176.239 174.900 0.066 0.000 1.166 122 G CA 1.271 46.408 45.100 0.063 0.000 0.802 122 G HN 0.876 nan 8.290 nan 0.000 0.533 123 H N 1.291 120.367 119.070 0.010 0.000 2.375 123 H HA -0.167 4.389 4.556 0.000 0.000 0.289 123 H C 2.231 177.562 175.328 0.006 0.000 1.121 123 H CA 2.188 58.240 56.048 0.005 0.000 1.207 123 H CB 0.044 29.805 29.762 -0.001 0.000 1.355 123 H HN 0.167 nan 8.280 nan 0.000 0.486 124 K N 0.706 121.072 120.400 -0.056 0.000 1.993 124 K HA -0.069 4.251 4.320 -0.000 0.000 0.220 124 K C 1.934 178.491 176.600 -0.072 0.000 1.014 124 K CA 0.752 56.981 56.287 -0.096 0.000 1.028 124 K CB -0.957 31.543 32.500 0.000 0.000 0.862 124 K HN 0.339 nan 8.250 nan 0.000 0.446 125 L N 0.225 121.437 121.223 -0.018 0.000 4.843 125 L HA -0.280 4.060 4.340 -0.000 0.000 0.054 125 L C -1.626 175.236 176.870 -0.014 0.000 2.094 125 L CA 1.289 56.126 54.840 -0.005 0.000 2.013 125 L CB -1.485 40.584 42.059 0.016 0.000 2.335 125 L HN 0.438 nan 8.230 nan 0.000 0.763 126 P HA 0.444 nan 4.420 nan 0.000 0.378 126 P C -1.351 175.955 177.300 0.010 0.000 1.397 126 P CA -0.033 63.069 63.100 0.003 0.000 1.411 126 P CB 0.857 32.574 31.700 0.029 0.000 2.273 127 I N -3.591 116.979 120.570 -0.001 0.000 3.037 127 I HA 0.353 4.523 4.170 -0.000 0.000 0.313 127 I C -1.033 175.087 176.117 0.005 0.000 1.577 127 I CA -1.450 59.852 61.300 0.004 0.000 0.926 127 I CB 0.293 38.299 38.000 0.009 0.000 1.307 127 I HN -0.265 nan 8.210 nan 0.000 0.568 128 K N 1.293 121.697 120.400 0.006 0.000 2.349 128 K HA 0.674 4.994 4.320 -0.000 0.000 0.288 128 K C -0.537 176.068 176.600 0.009 0.000 1.058 128 K CA -0.190 56.103 56.287 0.010 0.000 0.953 128 K CB 0.424 32.928 32.500 0.007 0.000 0.997 128 K HN 0.884 nan 8.250 nan 0.000 0.477 129 T N -0.142 114.422 114.554 0.017 0.000 2.792 129 T HA 0.452 4.802 4.350 -0.000 0.000 0.303 129 T C -1.053 173.658 174.700 0.019 0.000 1.310 129 T CA -1.124 60.984 62.100 0.014 0.000 1.007 129 T CB 2.145 71.022 68.868 0.015 0.000 1.335 129 T HN 0.413 nan 8.240 nan 0.000 0.504 130 K N -0.048 120.360 120.400 0.013 0.000 2.439 130 K HA 0.818 5.138 4.320 -0.000 0.000 0.260 130 K C -1.646 174.964 176.600 0.016 0.000 1.032 130 K CA -1.036 55.261 56.287 0.016 0.000 0.882 130 K CB 2.373 34.880 32.500 0.012 0.000 1.420 130 K HN 0.758 nan 8.250 nan 0.000 0.455 131 I N 1.024 121.608 120.570 0.022 0.000 3.006 131 I HA 0.417 4.587 4.170 -0.000 0.000 0.306 131 I C -0.365 175.769 176.117 0.029 0.000 1.250 131 I CA -0.764 60.553 61.300 0.029 0.000 0.996 131 I CB 2.342 40.370 38.000 0.047 0.000 1.261 131 I HN 0.616 nan 8.210 nan 0.000 0.442 132 V N 0.146 120.080 119.914 0.034 0.000 3.403 132 V HA 0.642 4.762 4.120 -0.000 0.000 0.316 132 V C -1.524 174.592 176.094 0.037 0.000 1.756 132 V CA -0.747 61.571 62.300 0.030 0.000 0.934 132 V CB 1.377 33.213 31.823 0.022 0.000 0.948 132 V HN 0.904 nan 8.190 nan 0.000 0.485 133 R N 1.182 121.698 120.500 0.028 0.000 3.404 133 R HA 0.629 4.969 4.340 -0.000 0.000 0.243 133 R C -0.504 175.814 176.300 0.029 0.000 1.474 133 R CA -0.635 55.481 56.100 0.027 0.000 1.018 133 R CB -0.210 30.086 30.300 -0.008 0.000 1.568 133 R HN 0.866 nan 8.270 nan 0.000 0.498 134 R N 1.570 122.076 120.500 0.010 0.000 2.242 134 R HA 0.239 4.579 4.340 -0.000 0.000 0.334 134 R C -0.416 175.889 176.300 0.010 0.000 1.071 134 R CA 0.403 56.498 56.100 -0.009 0.000 0.922 134 R CB -0.101 30.148 30.300 -0.084 0.000 1.023 134 R HN 0.715 nan 8.270 nan 0.000 0.458 135 D N 3.019 123.440 120.400 0.036 0.000 2.500 135 D HA 0.171 4.811 4.640 -0.000 0.000 0.217 135 D C -0.227 176.122 176.300 0.083 0.000 1.159 135 D CA 0.162 54.195 54.000 0.056 0.000 0.828 135 D CB 0.816 41.643 40.800 0.045 0.000 1.039 135 D HN 0.431 nan 8.370 nan 0.000 0.512 136 A N -0.059 122.827 122.820 0.111 0.000 2.904 136 A HA 0.227 4.547 4.320 -0.000 0.000 0.213 136 A C -0.142 177.556 177.584 0.190 0.000 1.506 136 A CA -0.715 51.403 52.037 0.135 0.000 1.486 136 A CB -1.007 18.044 19.000 0.085 0.000 1.093 136 A HN -0.021 nan 8.150 nan 0.000 0.805 137 Y N 1.375 121.697 120.300 0.038 0.000 1.364 137 Y HA -0.334 4.216 4.550 -0.000 0.000 0.101 137 Y C 0.402 176.327 175.900 0.041 0.000 0.609 137 Y CA 2.672 60.796 58.100 0.040 0.000 0.451 137 Y CB -0.225 38.249 38.460 0.024 0.000 0.537 137 Y HN 0.680 nan 8.280 nan 0.000 0.813 138 D N -1.422 119.149 120.400 0.286 0.000 2.526 138 D HA 0.058 4.698 4.640 -0.000 0.000 0.123 138 D C -1.546 174.826 176.300 0.121 0.000 0.757 138 D CA -0.372 53.712 54.000 0.140 0.000 1.317 138 D CB -0.220 40.641 40.800 0.102 0.000 5.040 138 D HN 0.286 nan 8.370 nan 0.000 0.754 139 E N 0.714 120.951 120.200 0.061 0.000 2.158 139 E HA 0.749 5.099 4.350 -0.000 0.000 0.271 139 E C -0.676 175.934 176.600 0.016 0.000 0.911 139 E CA -0.491 55.930 56.400 0.035 0.000 0.767 139 E CB 1.935 31.642 29.700 0.012 0.000 1.120 139 E HN 0.501 nan 8.360 nan 0.000 0.405 140 A N 3.447 126.277 122.820 0.016 0.000 2.373 140 A HA 0.508 4.828 4.320 -0.000 0.000 0.291 140 A C 0.016 177.602 177.584 0.003 0.000 1.171 140 A CA -0.594 51.447 52.037 0.007 0.000 0.922 140 A CB 0.683 19.689 19.000 0.011 0.000 1.400 140 A HN 0.655 nan 8.150 nan 0.000 0.474 141 Q N 0.000 119.801 119.800 0.001 0.000 2.315 141 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 141 Q CA 0.000 55.803 55.803 -0.000 0.000 1.022 141 Q CB 0.000 28.738 28.738 -0.001 0.000 1.108 141 Q HN 0.000 nan 8.270 nan 0.000 0.481