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 3kip_1_F DATA FIRST_RESID -1 DATA SEQUENCE QLVKKVLLIN GPNLNLLGTR XXXXYGTTSL SDIEQAAIEQ AKLKNNDSEV DATA SEQUENCE LVFQSNTEGF IIDRIHEAKR QGVGFVVINA GAYTHTSVGI RDALLGTAIP DATA SEQUENCE FIEVHITNVH QREPFRHQSY LSDKAVAVIC GLGVYGYTAA IEYALNYQL 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 -1 Q HA 0.000 nan 4.340 nan 0.000 0.214 -1 Q C 0.000 176.000 176.000 -0.000 0.000 1.003 -1 Q CA 0.000 55.802 55.803 -0.002 0.000 1.022 -1 Q CB 0.000 28.736 28.738 -0.003 0.000 1.108 0 L N 1.965 123.190 121.223 0.003 0.000 2.399 0 L HA 0.462 4.802 4.340 -0.000 0.000 0.265 0 L C 0.249 177.148 176.870 0.049 0.000 1.089 0 L CA -0.778 54.069 54.840 0.012 0.000 0.802 0 L CB 1.451 43.504 42.059 -0.010 0.000 1.180 0 L HN 0.155 nan 8.230 nan 0.000 0.454 1 V N 2.937 122.903 119.914 0.086 0.000 2.485 1 V HA -0.004 4.116 4.120 -0.000 0.000 0.287 1 V C 1.003 177.138 176.094 0.067 0.000 1.022 1 V CA 0.161 62.531 62.300 0.117 0.000 1.067 1 V CB 0.785 32.723 31.823 0.192 0.000 0.967 1 V HN 0.706 nan 8.190 nan 0.000 0.479 2 K N 3.262 123.701 120.400 0.065 0.000 2.276 2 K HA 0.149 4.469 4.320 -0.000 0.000 0.198 2 K C 0.726 177.356 176.600 0.051 0.000 1.052 2 K CA 0.353 56.667 56.287 0.046 0.000 0.984 2 K CB 0.267 32.789 32.500 0.037 0.000 0.836 2 K HN 0.470 nan 8.250 nan 0.000 0.490 3 K N 1.464 121.905 120.400 0.069 0.000 2.449 3 K HA 0.273 4.593 4.320 -0.000 0.000 0.257 3 K C -1.253 175.404 176.600 0.094 0.000 0.989 3 K CA -0.279 56.048 56.287 0.067 0.000 0.916 3 K CB 1.239 33.772 32.500 0.056 0.000 1.136 3 K HN -0.299 nan 8.250 nan 0.000 0.439 4 V N 5.197 125.165 119.914 0.090 0.000 2.483 4 V HA 0.445 4.565 4.120 -0.000 0.000 0.295 4 V C -0.834 175.325 176.094 0.109 0.000 1.035 4 V CA -1.043 61.332 62.300 0.124 0.000 0.896 4 V CB 1.474 33.357 31.823 0.099 0.000 0.986 4 V HN 0.663 nan 8.190 nan 0.000 0.447 5 L N 5.718 127.018 121.223 0.128 0.000 2.296 5 L HA 0.635 4.975 4.340 -0.000 0.000 0.286 5 L C -0.788 176.160 176.870 0.130 0.000 1.023 5 L CA -0.306 54.596 54.840 0.105 0.000 0.812 5 L CB 1.372 43.474 42.059 0.072 0.000 1.223 5 L HN 0.622 nan 8.230 nan 0.000 0.421 6 L N 6.813 128.107 121.223 0.118 0.000 2.257 6 L HA 0.581 4.921 4.340 -0.000 0.000 0.290 6 L C -0.898 176.060 176.870 0.146 0.000 1.044 6 L CA 0.241 55.159 54.840 0.130 0.000 0.810 6 L CB 0.527 42.635 42.059 0.082 0.000 1.193 6 L HN 0.576 nan 8.230 nan 0.000 0.425 7 I N 4.962 125.631 120.570 0.165 0.000 2.404 7 I HA 0.396 4.566 4.170 -0.000 0.000 0.293 7 I C -0.534 175.675 176.117 0.153 0.000 0.992 7 I CA -0.530 60.884 61.300 0.190 0.000 1.149 7 I CB 1.714 39.822 38.000 0.180 0.000 1.315 7 I HN 0.650 nan 8.210 nan 0.000 0.446 8 N N 2.975 121.741 118.700 0.109 0.000 2.296 8 N HA 0.539 5.279 4.740 -0.000 0.000 0.294 8 N C -0.024 175.504 175.510 0.030 0.000 1.033 8 N CA -0.389 52.702 53.050 0.069 0.000 0.839 8 N CB 2.128 40.628 38.487 0.022 0.000 1.395 8 N HN 0.725 nan 8.380 nan 0.000 0.479 9 G N 1.273 110.086 108.800 0.022 0.000 2.531 9 G HA2 0.401 4.361 3.960 -0.000 0.000 0.253 9 G HA3 0.401 4.361 3.960 -0.000 0.000 0.253 9 G C -2.481 172.349 174.900 -0.116 0.000 1.439 9 G CA -0.982 44.108 45.100 -0.016 0.000 1.056 9 G HN 0.300 nan 8.290 nan 0.000 0.555 10 P HA 0.075 nan 4.420 nan 0.000 0.268 10 P C 0.041 177.250 177.300 -0.151 0.000 1.208 10 P CA 0.113 63.060 63.100 -0.256 0.000 0.777 10 P CB 0.606 32.016 31.700 -0.482 0.000 0.875 11 N N -0.642 118.001 118.700 -0.096 0.000 2.924 11 N HA -0.189 4.551 4.740 -0.000 0.000 0.210 11 N C 1.191 176.683 175.510 -0.030 0.000 0.902 11 N CA 1.375 54.393 53.050 -0.053 0.000 1.061 11 N CB -1.900 36.560 38.487 -0.044 0.000 0.985 11 N HN 0.338 nan 8.380 nan 0.000 0.600 12 L N 1.988 123.193 121.223 -0.030 0.000 2.127 12 L HA -0.199 4.141 4.340 -0.000 0.000 0.211 12 L C 2.115 178.974 176.870 -0.019 0.000 1.089 12 L CA 2.136 56.973 54.840 -0.005 0.000 0.757 12 L CB -0.629 41.437 42.059 0.011 0.000 0.899 12 L HN 0.488 nan 8.230 nan 0.000 0.434 13 N N 0.530 119.207 118.700 -0.039 0.000 2.314 13 N HA -0.252 4.488 4.740 -0.000 0.000 0.191 13 N C 1.443 176.938 175.510 -0.026 0.000 1.007 13 N CA 1.337 54.362 53.050 -0.041 0.000 0.883 13 N CB -0.500 37.958 38.487 -0.049 0.000 0.969 13 N HN 0.376 nan 8.380 nan 0.000 0.441 14 L N 0.871 122.084 121.223 -0.016 0.000 2.611 14 L HA 0.232 4.572 4.340 -0.000 0.000 0.229 14 L C 0.553 177.423 176.870 0.001 0.000 1.137 14 L CA -0.456 54.380 54.840 -0.007 0.000 0.901 14 L CB -0.391 41.667 42.059 -0.002 0.000 1.098 14 L HN 0.369 nan 8.230 nan 0.000 0.456 15 L N -1.186 120.039 121.223 0.003 0.000 2.349 15 L HA 0.661 5.001 4.340 -0.000 0.000 0.275 15 L C 0.070 176.937 176.870 -0.006 0.000 1.115 15 L CA -0.082 54.764 54.840 0.011 0.000 0.820 15 L CB 0.772 42.850 42.059 0.033 0.000 1.135 15 L HN 0.011 nan 8.230 nan 0.000 0.445 16 G N 1.588 110.380 108.800 -0.014 0.000 3.418 16 G HA2 0.423 4.383 3.960 -0.000 0.000 0.325 16 G HA3 0.423 4.383 3.960 -0.000 0.000 0.325 16 G C 0.351 175.233 174.900 -0.031 0.000 1.556 16 G CA -0.176 44.915 45.100 -0.014 0.000 1.047 16 G HN 0.787 nan 8.290 nan 0.000 0.500 17 T N -0.340 114.206 114.554 -0.014 0.000 3.069 17 T HA 0.240 4.590 4.350 -0.000 0.000 0.252 17 T C 1.185 175.882 174.700 -0.005 0.000 1.053 17 T CA -0.106 61.986 62.100 -0.014 0.000 0.964 17 T CB 0.771 69.635 68.868 -0.006 0.000 1.005 17 T HN 0.373 nan 8.240 nan 0.000 0.532 24 G N 0.515 109.211 108.800 -0.173 0.000 2.441 24 G HA2 0.374 4.334 3.960 -0.000 0.000 0.334 24 G HA3 0.374 4.334 3.960 -0.000 0.000 0.334 24 G C 0.761 175.579 174.900 -0.136 0.000 1.161 24 G CA -0.152 44.831 45.100 -0.195 0.000 0.935 24 G HN 0.430 nan 8.290 nan 0.000 0.488 25 T N -1.612 112.866 114.554 -0.126 0.000 3.179 25 T HA -0.065 4.285 4.350 -0.000 0.000 0.269 25 T C 0.961 175.633 174.700 -0.046 0.000 1.187 25 T CA 0.784 62.833 62.100 -0.084 0.000 1.054 25 T CB -0.796 68.031 68.868 -0.070 0.000 0.874 25 T HN 0.308 nan 8.240 nan 0.000 0.568 26 T N 3.557 118.095 114.554 -0.027 0.000 2.853 26 T HA 0.385 4.735 4.350 -0.000 0.000 0.298 26 T C 0.623 175.317 174.700 -0.010 0.000 0.978 26 T CA -0.283 61.813 62.100 -0.007 0.000 1.152 26 T CB 0.759 69.639 68.868 0.020 0.000 0.914 26 T HN 0.657 nan 8.240 nan 0.000 0.539 27 S N 3.214 118.902 115.700 -0.020 0.000 2.722 27 S HA 0.446 4.916 4.470 -0.000 0.000 0.292 27 S C 1.200 175.775 174.600 -0.042 0.000 1.135 27 S CA -1.023 57.162 58.200 -0.026 0.000 1.003 27 S CB 0.881 64.062 63.200 -0.030 0.000 1.067 27 S HN 0.411 nan 8.310 nan 0.000 0.546 28 L N 1.676 122.869 121.223 -0.049 0.000 2.012 28 L HA -0.035 4.305 4.340 -0.000 0.000 0.210 28 L C 2.643 179.457 176.870 -0.094 0.000 1.073 28 L CA 2.526 57.317 54.840 -0.081 0.000 0.748 28 L CB -1.501 40.516 42.059 -0.070 0.000 0.891 28 L HN 0.955 nan 8.230 nan 0.000 0.431 29 S N -0.896 114.764 115.700 -0.067 0.000 2.374 29 S HA -0.231 4.239 4.470 -0.000 0.000 0.227 29 S C 1.750 176.315 174.600 -0.059 0.000 1.037 29 S CA 1.578 59.743 58.200 -0.058 0.000 1.024 29 S CB -0.493 62.682 63.200 -0.042 0.000 0.861 29 S HN 0.616 nan 8.310 nan 0.000 0.456 30 D N 1.160 121.528 120.400 -0.052 0.000 2.106 30 D HA -0.101 4.539 4.640 -0.000 0.000 0.191 30 D C 1.912 178.174 176.300 -0.063 0.000 0.997 30 D CA 1.509 55.483 54.000 -0.043 0.000 0.834 30 D CB -0.533 40.250 40.800 -0.029 0.000 0.956 30 D HN 0.475 nan 8.370 nan 0.000 0.448 31 I N 1.161 121.667 120.570 -0.107 0.000 2.208 31 I HA -0.255 3.915 4.170 -0.000 0.000 0.245 31 I C 2.318 178.320 176.117 -0.191 0.000 1.097 31 I CA 1.162 62.348 61.300 -0.189 0.000 1.363 31 I CB -0.272 37.502 38.000 -0.376 0.000 1.051 31 I HN 0.045 nan 8.210 nan 0.000 0.413 32 E N 0.299 120.403 120.200 -0.159 0.000 2.031 32 E HA -0.244 4.106 4.350 -0.000 0.000 0.193 32 E C 2.267 178.830 176.600 -0.062 0.000 0.994 32 E CA 0.992 57.327 56.400 -0.110 0.000 0.800 32 E CB -0.124 29.527 29.700 -0.082 0.000 0.752 32 E HN 0.431 nan 8.360 nan 0.000 0.447 33 Q N 0.112 119.882 119.800 -0.049 0.000 2.124 33 Q HA -0.112 4.228 4.340 -0.000 0.000 0.202 33 Q C 2.105 178.095 176.000 -0.017 0.000 0.977 33 Q CA 1.364 57.151 55.803 -0.026 0.000 0.850 33 Q CB -0.386 28.339 28.738 -0.023 0.000 0.901 33 Q HN 0.263 nan 8.270 nan 0.000 0.429 34 A N 0.719 123.526 122.820 -0.022 0.000 1.902 34 A HA -0.073 4.247 4.320 -0.000 0.000 0.217 34 A C 2.284 179.872 177.584 0.006 0.000 1.181 34 A CA 1.953 53.990 52.037 -0.001 0.000 0.623 34 A CB -0.642 18.361 19.000 0.007 0.000 0.818 34 A HN 0.360 nan 8.150 nan 0.000 0.443 35 A N -0.250 122.565 122.820 -0.009 0.000 1.897 35 A HA -0.001 4.319 4.320 -0.000 0.000 0.215 35 A C 2.102 179.692 177.584 0.010 0.000 1.181 35 A CA 1.348 53.388 52.037 0.005 0.000 0.620 35 A CB -0.591 18.402 19.000 -0.012 0.000 0.821 35 A HN 0.459 nan 8.150 nan 0.000 0.443 36 I N -0.103 120.468 120.570 0.002 0.000 2.163 36 I HA -0.259 3.911 4.170 -0.000 0.000 0.243 36 I C 2.432 178.555 176.117 0.010 0.000 1.085 36 I CA 1.442 62.746 61.300 0.008 0.000 1.347 36 I CB -0.235 37.767 38.000 0.003 0.000 1.044 36 I HN 0.301 nan 8.210 nan 0.000 0.408 37 E N 0.204 120.409 120.200 0.009 0.000 2.150 37 E HA -0.245 4.105 4.350 -0.000 0.000 0.193 37 E C 2.065 178.675 176.600 0.016 0.000 0.985 37 E CA 0.874 57.281 56.400 0.012 0.000 0.814 37 E CB -0.258 29.449 29.700 0.011 0.000 0.752 37 E HN 0.569 nan 8.360 nan 0.000 0.466 38 Q N 0.212 120.025 119.800 0.020 0.000 2.061 38 Q HA -0.184 4.156 4.340 -0.000 0.000 0.204 38 Q C 2.071 178.082 176.000 0.019 0.000 0.984 38 Q CA 1.742 57.560 55.803 0.025 0.000 0.846 38 Q CB -0.061 28.695 28.738 0.030 0.000 0.902 38 Q HN 0.236 nan 8.270 nan 0.000 0.421 39 A N 1.118 123.948 122.820 0.016 0.000 1.841 39 A HA -0.208 4.112 4.320 -0.000 0.000 0.214 39 A C 1.896 179.487 177.584 0.013 0.000 1.195 39 A CA 1.581 53.626 52.037 0.014 0.000 0.611 39 A CB -0.462 18.547 19.000 0.016 0.000 0.835 39 A HN 0.272 nan 8.150 nan 0.000 0.443 40 K N -0.706 119.702 120.400 0.013 0.000 2.071 40 K HA -0.223 4.097 4.320 -0.000 0.000 0.217 40 K C 1.804 178.410 176.600 0.011 0.000 1.054 40 K CA 1.620 57.913 56.287 0.011 0.000 0.937 40 K CB -0.607 31.899 32.500 0.010 0.000 0.719 40 K HN 0.327 nan 8.250 nan 0.000 0.454 41 L N 1.789 123.019 121.223 0.012 0.000 2.187 41 L HA -0.175 4.165 4.340 -0.000 0.000 0.213 41 L C 1.958 178.834 176.870 0.010 0.000 1.100 41 L CA 1.718 56.565 54.840 0.012 0.000 0.765 41 L CB -0.741 41.327 42.059 0.015 0.000 0.904 41 L HN 0.157 nan 8.230 nan 0.000 0.437 42 K N -0.159 120.246 120.400 0.010 0.000 2.209 42 K HA -0.167 4.152 4.320 -0.000 0.000 0.204 42 K C 0.818 177.421 176.600 0.006 0.000 1.048 42 K CA 0.570 56.861 56.287 0.007 0.000 0.940 42 K CB -0.524 31.979 32.500 0.004 0.000 0.729 42 K HN 0.285 nan 8.250 nan 0.000 0.451 43 N N 1.078 119.782 118.700 0.007 0.000 2.780 43 N HA -0.156 4.584 4.740 -0.000 0.000 0.248 43 N C -0.839 174.674 175.510 0.005 0.000 1.102 43 N CA 0.868 53.921 53.050 0.006 0.000 0.697 43 N CB -1.278 37.213 38.487 0.006 0.000 1.028 43 N HN 0.473 nan 8.380 nan 0.000 0.554 44 N N -0.912 117.792 118.700 0.006 0.000 2.547 44 N HA 0.145 4.885 4.740 -0.000 0.000 0.285 44 N C -0.999 174.515 175.510 0.008 0.000 1.600 44 N CA -0.035 53.019 53.050 0.006 0.000 0.872 44 N CB 0.158 38.647 38.487 0.004 0.000 1.412 44 N HN 0.070 nan 8.380 nan 0.000 0.489 45 D N -0.156 120.249 120.400 0.009 0.000 2.701 45 D HA -0.155 4.485 4.640 -0.000 0.000 0.235 45 D C -0.749 175.559 176.300 0.014 0.000 1.155 45 D CA 0.936 54.943 54.000 0.011 0.000 0.649 45 D CB -1.481 39.326 40.800 0.011 0.000 1.050 45 D HN 0.423 nan 8.370 nan 0.000 0.425 46 S N 0.004 115.712 115.700 0.014 0.000 2.632 46 S HA 0.452 4.922 4.470 -0.000 0.000 0.267 46 S C 0.377 174.989 174.600 0.020 0.000 1.276 46 S CA -0.519 57.691 58.200 0.017 0.000 0.998 46 S CB 2.602 65.809 63.200 0.013 0.000 0.953 46 S HN 0.353 nan 8.310 nan 0.000 0.547 47 E N 0.478 120.693 120.200 0.025 0.000 2.335 47 E HA 0.471 4.821 4.350 -0.000 0.000 0.280 47 E C -2.047 174.573 176.600 0.034 0.000 0.918 47 E CA -0.501 55.915 56.400 0.026 0.000 0.765 47 E CB 1.426 31.142 29.700 0.027 0.000 1.218 47 E HN 0.339 nan 8.360 nan 0.000 0.425 48 V N 5.305 125.238 119.914 0.032 0.000 2.417 48 V HA 0.407 4.527 4.120 -0.000 0.000 0.291 48 V C -0.058 176.061 176.094 0.040 0.000 1.024 48 V CA -0.599 61.726 62.300 0.041 0.000 0.861 48 V CB 1.259 33.104 31.823 0.037 0.000 0.985 48 V HN 0.615 nan 8.190 nan 0.000 0.436 49 L N 5.650 126.903 121.223 0.051 0.000 2.344 49 L HA 0.792 5.132 4.340 -0.000 0.000 0.272 49 L C -0.234 176.677 176.870 0.069 0.000 1.035 49 L CA -0.830 54.041 54.840 0.052 0.000 0.807 49 L CB 1.863 43.951 42.059 0.048 0.000 1.237 49 L HN 0.566 nan 8.230 nan 0.000 0.442 50 V N -0.682 119.281 119.914 0.081 0.000 2.962 50 V HA 0.697 4.817 4.120 -0.000 0.000 0.313 50 V C -1.363 174.848 176.094 0.196 0.000 1.099 50 V CA -0.697 61.664 62.300 0.101 0.000 0.971 50 V CB 2.227 34.072 31.823 0.037 0.000 1.028 50 V HN 0.599 nan 8.190 nan 0.000 0.430 51 F N 2.056 122.009 119.950 0.004 0.000 2.628 51 F HA 0.739 5.266 4.527 -0.000 0.000 0.309 51 F C -0.900 174.908 175.800 0.015 0.000 1.108 51 F CA -0.175 57.831 58.000 0.010 0.000 0.971 51 F CB 2.157 41.167 39.000 0.018 0.000 1.279 51 F HN 0.878 nan 8.300 nan 0.000 0.441 52 Q N 3.582 122.956 119.800 -0.709 0.000 2.345 52 Q HA 0.653 4.993 4.340 -0.000 0.000 0.275 52 Q C -1.929 173.608 176.000 -0.772 0.000 1.063 52 Q CA -0.369 55.110 55.803 -0.540 0.000 0.819 52 Q CB 2.534 31.122 28.738 -0.251 0.000 1.356 52 Q HN 0.815 nan 8.270 nan 0.000 0.418 53 S N 1.675 117.152 115.700 -0.371 0.000 2.565 53 S HA 0.453 4.923 4.470 -0.000 0.000 0.269 53 S C -0.545 174.057 174.600 0.003 0.000 1.153 53 S CA -0.424 57.694 58.200 -0.137 0.000 0.835 53 S CB 1.050 64.306 63.200 0.094 0.000 1.122 53 S HN 0.707 nan 8.310 nan 0.000 0.462 54 N N 0.729 119.453 118.700 0.040 0.000 2.282 54 N HA 0.137 4.877 4.740 -0.000 0.000 0.185 54 N C -0.342 175.250 175.510 0.137 0.000 1.099 54 N CA 0.389 53.456 53.050 0.028 0.000 0.878 54 N CB 0.587 39.071 38.487 -0.005 0.000 0.993 54 N HN 0.436 nan 8.380 nan 0.000 0.481 55 T N 0.897 115.499 114.554 0.080 0.000 2.744 55 T HA 0.109 4.459 4.350 -0.000 0.000 0.291 55 T C 1.249 175.936 174.700 -0.021 0.000 0.957 55 T CA -0.355 61.673 62.100 -0.119 0.000 1.002 55 T CB 2.400 70.844 68.868 -0.707 0.000 0.919 55 T HN 0.108 nan 8.240 nan 0.000 0.468 56 E N 3.394 123.527 120.200 -0.112 0.000 2.035 56 E HA -0.220 4.130 4.350 -0.000 0.000 0.204 56 E C 2.333 178.827 176.600 -0.175 0.000 1.025 56 E CA 1.796 57.999 56.400 -0.327 0.000 0.835 56 E CB -0.389 28.921 29.700 -0.650 0.000 0.764 56 E HN 0.858 nan 8.360 nan 0.000 0.457 57 G N 0.202 108.874 108.800 -0.213 0.000 2.505 57 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.220 57 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.220 57 G C 1.248 176.205 174.900 0.095 0.000 1.145 57 G CA 1.033 46.072 45.100 -0.102 0.000 0.761 57 G HN 0.235 nan 8.290 nan 0.000 0.571 58 F N 0.877 120.831 119.950 0.007 0.000 2.269 58 F HA 0.108 4.635 4.527 0.000 0.000 0.301 58 F C 2.604 178.446 175.800 0.069 0.000 1.082 58 F CA -0.243 57.794 58.000 0.063 0.000 1.360 58 F CB -0.642 38.462 39.000 0.173 0.000 1.041 58 F HN 0.154 nan 8.300 nan 0.000 0.512 59 I N -0.737 119.993 120.570 0.267 0.000 2.406 59 I HA -0.216 3.954 4.170 -0.000 0.000 0.249 59 I C 2.270 178.359 176.117 -0.047 0.000 1.122 59 I CA 0.819 62.230 61.300 0.186 0.000 1.431 59 I CB -0.407 37.727 38.000 0.224 0.000 1.087 59 I HN 0.005 nan 8.210 nan 0.000 0.424 60 I N 1.133 121.642 120.570 -0.102 0.000 2.142 60 I HA -0.300 3.869 4.170 -0.000 0.000 0.240 60 I C 2.117 177.930 176.117 -0.507 0.000 1.078 60 I CA 1.460 62.596 61.300 -0.274 0.000 1.343 60 I CB -0.573 37.281 38.000 -0.243 0.000 1.046 60 I HN 0.220 nan 8.210 nan 0.000 0.405 61 D N 0.573 120.773 120.400 -0.333 0.000 2.158 61 D HA -0.236 4.404 4.640 -0.000 0.000 0.197 61 D C 2.185 178.309 176.300 -0.293 0.000 0.995 61 D CA 1.269 55.081 54.000 -0.314 0.000 0.846 61 D CB -0.344 40.389 40.800 -0.113 0.000 0.941 61 D HN 0.205 nan 8.370 nan 0.000 0.456 62 R N 0.749 121.050 120.500 -0.331 0.000 2.090 62 R HA 0.010 4.350 4.340 -0.000 0.000 0.228 62 R C 2.297 178.435 176.300 -0.270 0.000 1.110 62 R CA 0.656 56.478 56.100 -0.464 0.000 0.973 62 R CB -0.584 29.057 30.300 -1.099 0.000 0.869 62 R HN 0.148 nan 8.270 nan 0.000 0.440 63 I N -0.207 120.238 120.570 -0.207 0.000 2.163 63 I HA -0.346 3.824 4.170 -0.000 0.000 0.243 63 I C 2.024 178.163 176.117 0.037 0.000 1.085 63 I CA 1.934 63.183 61.300 -0.085 0.000 1.347 63 I CB -0.472 37.489 38.000 -0.064 0.000 1.044 63 I HN 0.376 nan 8.210 nan 0.000 0.408 64 H N -0.299 118.721 119.070 -0.083 0.000 2.290 64 H HA -0.221 4.335 4.556 -0.000 0.000 0.298 64 H C 2.242 177.531 175.328 -0.065 0.000 1.087 64 H CA 1.145 57.155 56.048 -0.063 0.000 1.291 64 H CB -0.067 29.664 29.762 -0.052 0.000 1.369 64 H HN 0.199 nan 8.280 nan 0.000 0.492 65 E N 1.385 121.607 120.200 0.037 0.000 2.114 65 E HA -0.216 4.134 4.350 -0.000 0.000 0.199 65 E C 2.321 178.908 176.600 -0.021 0.000 1.008 65 E CA 1.334 57.722 56.400 -0.019 0.000 0.810 65 E CB -0.396 29.255 29.700 -0.083 0.000 0.739 65 E HN 0.459 nan 8.360 nan 0.000 0.456 66 A N 0.604 123.406 122.820 -0.031 0.000 1.865 66 A HA -0.264 4.056 4.320 -0.000 0.000 0.217 66 A C 2.179 179.765 177.584 0.005 0.000 1.191 66 A CA 2.423 54.450 52.037 -0.017 0.000 0.623 66 A CB -0.700 18.288 19.000 -0.020 0.000 0.826 66 A HN 0.225 nan 8.150 nan 0.000 0.444 67 K N 0.029 120.437 120.400 0.012 0.000 2.044 67 K HA -0.141 4.179 4.320 -0.000 0.000 0.210 67 K C 2.117 178.720 176.600 0.005 0.000 1.049 67 K CA 1.981 58.274 56.287 0.010 0.000 0.927 67 K CB -0.414 32.088 32.500 0.002 0.000 0.713 67 K HN 0.458 nan 8.250 nan 0.000 0.443 68 R N -0.026 120.476 120.500 0.004 0.000 2.127 68 R HA -0.112 4.228 4.340 -0.000 0.000 0.238 68 R C 2.249 178.550 176.300 0.001 0.000 1.134 68 R CA 1.762 57.862 56.100 -0.000 0.000 0.975 68 R CB -0.109 30.191 30.300 -0.001 0.000 0.865 68 R HN 0.443 nan 8.270 nan 0.000 0.447 69 Q N -1.094 118.708 119.800 0.002 0.000 2.451 69 Q HA 0.071 4.411 4.340 -0.000 0.000 0.206 69 Q C 0.814 176.822 176.000 0.014 0.000 0.947 69 Q CA 0.509 56.315 55.803 0.005 0.000 0.937 69 Q CB 0.828 29.568 28.738 0.002 0.000 1.025 69 Q HN 0.537 nan 8.270 nan 0.000 0.511 70 G N 0.996 109.806 108.800 0.017 0.000 2.153 70 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.252 70 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.252 70 G C 0.214 175.137 174.900 0.039 0.000 0.994 70 G CA 0.052 45.167 45.100 0.026 0.000 0.698 70 G HN 0.231 nan 8.290 nan 0.000 0.521 71 V N 0.206 120.143 119.914 0.038 0.000 2.644 71 V HA 0.328 4.448 4.120 -0.000 0.000 0.305 71 V C 1.784 177.921 176.094 0.071 0.000 1.053 71 V CA 1.760 64.094 62.300 0.056 0.000 1.186 71 V CB 1.198 33.049 31.823 0.047 0.000 0.895 71 V HN 0.738 nan 8.190 nan 0.000 0.490 72 G N 3.969 112.833 108.800 0.107 0.000 3.159 72 G HA2 0.263 4.223 3.960 -0.000 0.000 0.232 72 G HA3 0.263 4.223 3.960 -0.000 0.000 0.232 72 G C -0.277 174.741 174.900 0.196 0.000 1.116 72 G CA 0.108 45.290 45.100 0.137 0.000 0.767 72 G HN 0.485 nan 8.290 nan 0.000 0.547 73 F N -0.343 119.624 119.950 0.029 0.000 2.665 73 F HA 0.573 5.100 4.527 -0.000 0.000 0.308 73 F C -1.298 174.525 175.800 0.038 0.000 1.112 73 F CA -0.882 57.117 58.000 -0.001 0.000 0.972 73 F CB 2.072 41.050 39.000 -0.038 0.000 1.295 73 F HN -0.158 nan 8.300 nan 0.000 0.440 74 V N 4.600 124.588 119.914 0.124 0.000 2.555 74 V HA 0.632 4.752 4.120 -0.000 0.000 0.302 74 V C -1.086 175.227 176.094 0.365 0.000 1.038 74 V CA -0.827 61.604 62.300 0.218 0.000 0.887 74 V CB 1.937 33.819 31.823 0.098 0.000 0.991 74 V HN 0.525 nan 8.190 nan 0.000 0.434 75 V N 6.234 126.334 119.914 0.310 0.000 2.378 75 V HA 0.567 4.687 4.120 -0.000 0.000 0.288 75 V C -0.429 175.795 176.094 0.216 0.000 1.016 75 V CA -0.428 62.039 62.300 0.277 0.000 0.840 75 V CB 1.584 33.550 31.823 0.238 0.000 0.994 75 V HN 0.736 nan 8.190 nan 0.000 0.431 76 I N 4.593 125.271 120.570 0.180 0.000 2.533 76 I HA 0.583 4.753 4.170 -0.000 0.000 0.290 76 I C -0.952 175.195 176.117 0.051 0.000 1.056 76 I CA -0.401 60.972 61.300 0.121 0.000 1.057 76 I CB 1.995 40.029 38.000 0.055 0.000 1.240 76 I HN 0.633 nan 8.210 nan 0.000 0.423 77 N N 6.052 124.787 118.700 0.058 0.000 2.518 77 N HA 0.431 5.171 4.740 -0.000 0.000 0.254 77 N C 0.040 175.537 175.510 -0.022 0.000 0.979 77 N CA -0.299 52.711 53.050 -0.066 0.000 0.930 77 N CB 1.927 40.427 38.487 0.022 0.000 1.152 77 N HN 0.717 nan 8.380 nan 0.000 0.505 78 A N 2.700 125.483 122.820 -0.062 0.000 2.238 78 A HA 0.378 4.698 4.320 -0.000 0.000 0.208 78 A C 1.412 178.979 177.584 -0.028 0.000 1.177 78 A CA 0.562 52.605 52.037 0.009 0.000 0.804 78 A CB -1.045 17.978 19.000 0.039 0.000 0.823 78 A HN 0.984 nan 8.150 nan 0.000 0.482 79 G N -0.254 108.524 108.800 -0.037 0.000 2.632 79 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.322 79 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.322 79 G C 1.480 176.378 174.900 -0.004 0.000 1.326 79 G CA 1.428 46.520 45.100 -0.013 0.000 0.986 79 G HN 1.475 nan 8.290 nan 0.000 0.541 80 A N -1.926 120.881 122.820 -0.023 0.000 1.986 80 A HA -0.037 4.283 4.320 -0.000 0.000 0.220 80 A C 2.187 179.865 177.584 0.156 0.000 1.171 80 A CA 2.689 54.793 52.037 0.111 0.000 0.640 80 A CB -0.582 18.437 19.000 0.032 0.000 0.811 80 A HN 0.855 nan 8.150 nan 0.000 0.451 81 Y N 1.257 121.590 120.300 0.055 0.000 2.384 81 Y HA -0.143 4.407 4.550 -0.000 0.000 0.289 81 Y C 2.748 178.661 175.900 0.021 0.000 1.152 81 Y CA 0.997 59.120 58.100 0.038 0.000 1.258 81 Y CB -1.725 36.742 38.460 0.012 0.000 0.979 81 Y HN 0.381 nan 8.280 nan 0.000 0.549 82 T N -1.408 113.172 114.554 0.044 0.000 2.778 82 T HA -0.236 4.114 4.350 -0.000 0.000 0.269 82 T C 1.232 175.915 174.700 -0.028 0.000 1.050 82 T CA 2.146 64.197 62.100 -0.082 0.000 1.137 82 T CB -0.426 68.252 68.868 -0.318 0.000 0.860 82 T HN 0.588 nan 8.240 nan 0.000 0.468 83 H N 0.163 119.394 119.070 0.268 0.000 2.563 83 H HA 0.189 4.745 4.556 0.000 0.000 0.264 83 H C 2.277 177.796 175.328 0.319 0.000 0.957 83 H CA 1.162 57.348 56.048 0.230 0.000 1.173 83 H CB 0.417 30.331 29.762 0.252 0.000 1.420 83 H HN 0.471 nan 8.280 nan 0.000 0.551 84 T N -3.857 110.963 114.554 0.443 0.000 3.041 84 T HA 0.114 4.464 4.350 -0.000 0.000 0.276 84 T C 0.653 175.443 174.700 0.150 0.000 0.948 84 T CA -0.288 62.024 62.100 0.354 0.000 0.885 84 T CB 0.279 69.294 68.868 0.245 0.000 1.175 84 T HN 0.039 nan 8.240 nan 0.000 0.529 85 S N 1.524 117.296 115.700 0.120 0.000 2.512 85 S HA 0.461 4.931 4.470 -0.000 0.000 0.291 85 S C 1.206 175.661 174.600 -0.242 0.000 1.151 85 S CA -0.576 57.551 58.200 -0.122 0.000 1.120 85 S CB 0.271 63.376 63.200 -0.158 0.000 1.029 85 S HN 0.243 nan 8.310 nan 0.000 0.485 86 V N 5.070 124.694 119.914 -0.484 0.000 2.490 86 V HA -0.075 4.045 4.120 -0.000 0.000 0.250 86 V C 2.647 178.609 176.094 -0.221 0.000 1.061 86 V CA 2.278 64.310 62.300 -0.447 0.000 1.064 86 V CB -1.187 30.351 31.823 -0.476 0.000 0.670 86 V HN 0.837 nan 8.190 nan 0.000 0.461 87 G N 0.154 108.833 108.800 -0.201 0.000 2.446 87 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.217 87 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.217 87 G C 1.579 176.403 174.900 -0.126 0.000 1.168 87 G CA 1.131 46.143 45.100 -0.148 0.000 0.771 87 G HN 0.489 nan 8.290 nan 0.000 0.551 88 I N 0.477 120.961 120.570 -0.144 0.000 2.179 88 I HA -0.185 3.985 4.170 -0.000 0.000 0.242 88 I C 2.855 178.888 176.117 -0.140 0.000 1.088 88 I CA 1.448 62.671 61.300 -0.128 0.000 1.357 88 I CB -0.257 37.681 38.000 -0.104 0.000 1.051 88 I HN 0.158 nan 8.210 nan 0.000 0.409 89 R N 1.077 121.510 120.500 -0.112 0.000 2.096 89 R HA -0.245 4.095 4.340 -0.000 0.000 0.240 89 R C 1.694 177.956 176.300 -0.063 0.000 1.139 89 R CA 2.421 58.470 56.100 -0.085 0.000 0.952 89 R CB -0.395 29.914 30.300 0.015 0.000 0.854 89 R HN 0.270 nan 8.270 nan 0.000 0.436 90 D N 0.213 120.581 120.400 -0.054 0.000 2.183 90 D HA -0.027 4.613 4.640 -0.000 0.000 0.203 90 D C 1.751 178.048 176.300 -0.005 0.000 0.969 90 D CA 1.311 55.295 54.000 -0.026 0.000 0.842 90 D CB -0.115 40.664 40.800 -0.035 0.000 0.957 90 D HN 0.433 nan 8.370 nan 0.000 0.484 91 A N 0.475 123.293 122.820 -0.003 0.000 1.858 91 A HA -0.139 4.181 4.320 -0.000 0.000 0.216 91 A C 2.284 179.875 177.584 0.011 0.000 1.190 91 A CA 1.045 53.122 52.037 0.066 0.000 0.617 91 A CB -0.818 18.209 19.000 0.045 0.000 0.827 91 A HN 0.230 nan 8.150 nan 0.000 0.443 92 L N -0.534 120.640 121.223 -0.082 0.000 2.046 92 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 92 L C 2.552 179.425 176.870 0.005 0.000 1.077 92 L CA 1.061 55.845 54.840 -0.093 0.000 0.747 92 L CB -0.664 41.199 42.059 -0.326 0.000 0.896 92 L HN 0.346 nan 8.230 nan 0.000 0.432 93 L N -0.285 120.950 121.223 0.020 0.000 2.046 93 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 93 L C 2.735 179.615 176.870 0.017 0.000 1.077 93 L CA 1.421 56.287 54.840 0.044 0.000 0.747 93 L CB -1.285 40.801 42.059 0.044 0.000 0.896 93 L HN 0.357 nan 8.230 nan 0.000 0.432 94 G N -0.219 108.581 108.800 0.001 0.000 2.418 94 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.217 94 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.217 94 G C 1.573 176.448 174.900 -0.041 0.000 1.158 94 G CA 1.372 46.457 45.100 -0.025 0.000 0.771 94 G HN 0.469 nan 8.290 nan 0.000 0.545 95 T N -2.382 112.156 114.554 -0.026 0.000 3.081 95 T HA 0.476 4.826 4.350 -0.000 0.000 0.250 95 T C 1.568 176.266 174.700 -0.004 0.000 1.100 95 T CA 0.994 63.080 62.100 -0.024 0.000 1.038 95 T CB 0.101 68.969 68.868 -0.000 0.000 0.962 95 T HN 1.408 nan 8.240 nan 0.000 0.516 96 A N 0.614 123.438 122.820 0.008 0.000 2.832 96 A HA -0.137 4.183 4.320 -0.000 0.000 0.280 96 A C 0.230 177.824 177.584 0.017 0.000 1.464 96 A CA 0.533 52.582 52.037 0.021 0.000 0.804 96 A CB -2.747 16.264 19.000 0.018 0.000 1.020 96 A HN 0.701 nan 8.150 nan 0.000 0.563 97 I N 1.796 122.372 120.570 0.010 0.000 2.342 97 I HA 0.320 4.490 4.170 -0.000 0.000 0.291 97 I C -1.401 174.677 176.117 -0.065 0.000 1.010 97 I CA -2.120 59.165 61.300 -0.026 0.000 1.308 97 I CB 1.083 39.070 38.000 -0.022 0.000 1.400 97 I HN 0.204 nan 8.210 nan 0.000 0.488 98 P HA 0.149 nan 4.420 nan 0.000 0.269 98 P C -1.062 175.715 177.300 -0.872 0.000 1.209 98 P CA 0.156 62.947 63.100 -0.515 0.000 0.776 98 P CB 0.530 31.813 31.700 -0.696 0.000 0.876 99 F N 0.233 119.719 119.950 -0.772 0.000 2.685 99 F HA 0.759 5.286 4.527 -0.000 0.000 0.315 99 F C -1.504 174.213 175.800 -0.139 0.000 1.126 99 F CA -1.481 56.218 58.000 -0.501 0.000 0.950 99 F CB 1.099 39.968 39.000 -0.217 0.000 1.360 99 F HN 0.074 nan 8.300 nan 0.000 0.469 100 I N 1.320 122.019 120.570 0.214 0.000 2.582 100 I HA 0.306 4.476 4.170 -0.000 0.000 0.292 100 I C -1.046 175.182 176.117 0.184 0.000 1.066 100 I CA -0.675 60.693 61.300 0.114 0.000 1.053 100 I CB 2.174 40.261 38.000 0.145 0.000 1.241 100 I HN 0.756 nan 8.210 nan 0.000 0.421 101 E N 5.662 125.921 120.200 0.098 0.000 2.146 101 E HA 0.484 4.834 4.350 -0.000 0.000 0.282 101 E C -1.546 174.993 176.600 -0.101 0.000 0.989 101 E CA -0.492 55.941 56.400 0.054 0.000 0.799 101 E CB 1.513 31.275 29.700 0.104 0.000 1.088 101 E HN 0.321 nan 8.360 nan 0.000 0.397 102 V N 5.518 125.291 119.914 -0.235 0.000 2.513 102 V HA 0.317 4.437 4.120 -0.000 0.000 0.299 102 V C -0.468 175.300 176.094 -0.545 0.000 1.035 102 V CA -0.738 61.350 62.300 -0.354 0.000 0.889 102 V CB 1.689 33.206 31.823 -0.509 0.000 0.988 102 V HN 0.693 nan 8.190 nan 0.000 0.440 103 H N 4.513 123.488 119.070 -0.158 0.000 2.529 103 H HA 0.467 5.023 4.556 -0.000 0.000 0.348 103 H C 0.750 176.004 175.328 -0.122 0.000 1.079 103 H CA -0.591 55.390 56.048 -0.112 0.000 1.198 103 H CB 2.499 32.222 29.762 -0.064 0.000 1.521 103 H HN 0.485 nan 8.280 nan 0.000 0.514 104 I N 1.092 121.677 120.570 0.024 0.000 2.394 104 I HA -0.152 4.018 4.170 -0.000 0.000 0.251 104 I C 1.268 177.421 176.117 0.060 0.000 1.136 104 I CA 1.191 62.511 61.300 0.034 0.000 1.425 104 I CB -0.002 38.063 38.000 0.107 0.000 1.079 104 I HN 0.489 nan 8.210 nan 0.000 0.425 105 T N -2.397 112.200 114.554 0.071 0.000 2.910 105 T HA 0.217 4.567 4.350 -0.000 0.000 0.287 105 T C -0.210 174.501 174.700 0.019 0.000 1.050 105 T CA -0.782 61.346 62.100 0.046 0.000 1.011 105 T CB 2.005 70.896 68.868 0.037 0.000 1.195 105 T HN 0.120 nan 8.240 nan 0.000 0.540 106 N N 1.178 119.877 118.700 -0.002 0.000 2.482 106 N HA 0.229 4.969 4.740 -0.000 0.000 0.242 106 N C 1.639 177.081 175.510 -0.114 0.000 1.100 106 N CA -0.566 52.466 53.050 -0.030 0.000 0.946 106 N CB 0.752 39.248 38.487 0.015 0.000 1.227 106 N HN 0.604 nan 8.380 nan 0.000 0.508 107 V N 1.517 121.272 119.914 -0.266 0.000 2.546 107 V HA -0.248 3.872 4.120 -0.000 0.000 0.254 107 V C 1.618 177.562 176.094 -0.251 0.000 1.076 107 V CA 1.300 63.397 62.300 -0.339 0.000 1.087 107 V CB -0.877 30.611 31.823 -0.558 0.000 0.674 107 V HN 0.751 nan 8.190 nan 0.000 0.470 108 H N 0.334 119.367 119.070 -0.061 0.000 2.545 108 H HA 0.013 4.569 4.556 -0.000 0.000 0.282 108 H C 2.122 177.403 175.328 -0.080 0.000 1.020 108 H CA 1.620 57.546 56.048 -0.203 0.000 1.243 108 H CB 0.021 29.617 29.762 -0.275 0.000 1.377 108 H HN 0.579 nan 8.280 nan 0.000 0.581 109 Q N 0.124 119.943 119.800 0.032 0.000 2.403 109 Q HA 0.090 4.430 4.340 -0.000 0.000 0.203 109 Q C 0.685 176.701 176.000 0.026 0.000 0.932 109 Q CA 0.129 55.949 55.803 0.028 0.000 0.945 109 Q CB 0.649 29.387 28.738 0.001 0.000 1.045 109 Q HN 0.325 nan 8.270 nan 0.000 0.511 110 R N -0.228 120.287 120.500 0.025 0.000 3.024 110 R HA 0.275 4.615 4.340 -0.000 0.000 0.224 110 R C -0.502 175.660 176.300 -0.231 0.000 1.490 110 R CA -0.878 55.158 56.100 -0.107 0.000 1.057 110 R CB 0.601 30.790 30.300 -0.186 0.000 1.723 110 R HN -0.012 nan 8.270 nan 0.000 0.520 111 E N 1.595 121.539 120.200 -0.427 0.000 2.442 111 E HA -0.043 4.307 4.350 -0.000 0.000 0.262 111 E C -1.881 174.185 176.600 -0.890 0.000 1.004 111 E CA -0.664 55.404 56.400 -0.554 0.000 0.928 111 E CB 0.239 29.556 29.700 -0.639 0.000 0.937 111 E HN 0.250 nan 8.360 nan 0.000 0.446 112 P HA -0.196 nan 4.420 nan 0.000 0.217 112 P C 0.772 177.708 177.300 -0.606 0.000 1.148 112 P CA 1.034 63.655 63.100 -0.798 0.000 0.828 112 P CB -0.021 31.540 31.700 -0.231 0.000 0.783 113 F N -0.713 119.014 119.950 -0.371 0.000 2.333 113 F HA -0.023 4.504 4.527 -0.000 0.000 0.300 113 F C 1.654 177.202 175.800 -0.420 0.000 1.083 113 F CA 0.812 58.637 58.000 -0.291 0.000 1.395 113 F CB -1.204 37.671 39.000 -0.208 0.000 1.056 113 F HN -0.230 nan 8.300 nan 0.000 0.529 114 R N -0.172 119.702 120.500 -1.043 0.000 2.299 114 R HA 0.036 4.376 4.340 -0.000 0.000 0.197 114 R C 1.188 177.271 176.300 -0.363 0.000 0.971 114 R CA 0.742 56.239 56.100 -1.006 0.000 1.030 114 R CB -0.675 29.056 30.300 -0.949 0.000 0.932 114 R HN 0.568 nan 8.270 nan 0.000 0.477 115 H N -0.125 118.810 119.070 -0.226 0.000 2.548 115 H HA 0.062 4.618 4.556 -0.000 0.000 0.268 115 H C 0.169 175.517 175.328 0.033 0.000 0.975 115 H CA -0.107 55.899 56.048 -0.070 0.000 1.195 115 H CB 0.427 30.197 29.762 0.014 0.000 1.397 115 H HN -0.010 nan 8.280 nan 0.000 0.572 116 Q N 1.231 121.112 119.800 0.136 0.000 2.241 116 Q HA 0.335 4.675 4.340 -0.000 0.000 0.254 116 Q C -0.360 175.738 176.000 0.164 0.000 0.917 116 Q CA -0.357 55.504 55.803 0.096 0.000 0.919 116 Q CB 2.368 31.110 28.738 0.007 0.000 1.237 116 Q HN 0.091 nan 8.270 nan 0.000 0.434 117 S N 1.360 117.086 115.700 0.043 0.000 2.526 117 S HA 0.463 4.933 4.470 -0.000 0.000 0.293 117 S C -0.498 174.045 174.600 -0.096 0.000 1.092 117 S CA -0.490 57.734 58.200 0.040 0.000 0.980 117 S CB 0.620 63.890 63.200 0.118 0.000 1.048 117 S HN 0.513 nan 8.310 nan 0.000 0.483 118 Y N 3.359 123.726 120.300 0.112 0.000 2.490 118 Y HA 0.297 4.847 4.550 -0.000 0.000 0.281 118 Y C 1.367 177.329 175.900 0.104 0.000 1.174 118 Y CA 0.337 58.492 58.100 0.091 0.000 1.295 118 Y CB -0.061 38.435 38.460 0.060 0.000 1.062 118 Y HN 0.535 nan 8.280 nan 0.000 0.522 119 L N -2.418 118.949 121.223 0.240 0.000 2.286 119 L HA -0.021 4.319 4.340 -0.000 0.000 0.203 119 L C 2.271 179.326 176.870 0.308 0.000 1.068 119 L CA 0.471 55.499 54.840 0.312 0.000 0.811 119 L CB -0.723 41.514 42.059 0.298 0.000 0.989 119 L HN -0.122 nan 8.230 nan 0.000 0.467 120 S N 1.079 116.898 115.700 0.198 0.000 2.399 120 S HA -0.257 4.213 4.470 -0.000 0.000 0.235 120 S C 1.541 176.186 174.600 0.075 0.000 1.063 120 S CA 2.088 60.362 58.200 0.123 0.000 1.070 120 S CB -0.581 62.685 63.200 0.110 0.000 0.904 120 S HN 0.652 nan 8.310 nan 0.000 0.456 121 D N 0.093 120.549 120.400 0.093 0.000 2.323 121 D HA -0.047 4.593 4.640 -0.000 0.000 0.209 121 D C 1.342 177.675 176.300 0.055 0.000 0.973 121 D CA 0.593 54.630 54.000 0.062 0.000 0.874 121 D CB -0.062 40.778 40.800 0.067 0.000 0.930 121 D HN 0.266 nan 8.370 nan 0.000 0.521 122 K N 0.435 120.897 120.400 0.103 0.000 2.352 122 K HA 0.280 4.600 4.320 -0.000 0.000 0.194 122 K C 0.936 177.423 176.600 -0.188 0.000 1.038 122 K CA -0.034 56.306 56.287 0.089 0.000 1.023 122 K CB 0.842 33.494 32.500 0.254 0.000 0.840 122 K HN 0.143 nan 8.250 nan 0.000 0.519 123 A N 1.166 123.751 122.820 -0.391 0.000 2.425 123 A HA 0.188 4.508 4.320 -0.000 0.000 0.242 123 A C 1.666 178.935 177.584 -0.524 0.000 1.077 123 A CA -0.255 51.194 52.037 -0.981 0.000 0.781 123 A CB 0.482 19.183 19.000 -0.499 0.000 1.020 123 A HN -0.089 nan 8.150 nan 0.000 0.494 124 V N 1.150 120.756 119.914 -0.513 0.000 2.229 124 V HA 0.092 4.212 4.120 -0.000 0.000 0.243 124 V C 1.430 177.420 176.094 -0.172 0.000 1.042 124 V CA 2.300 64.482 62.300 -0.198 0.000 1.000 124 V CB -1.155 30.662 31.823 -0.011 0.000 0.637 124 V HN 1.116 nan 8.190 nan 0.000 0.446 125 A N -0.992 121.701 122.820 -0.212 0.000 2.485 125 A HA 0.764 5.084 4.320 -0.000 0.000 0.292 125 A C -1.250 176.256 177.584 -0.130 0.000 1.147 125 A CA -0.268 51.658 52.037 -0.184 0.000 0.750 125 A CB 2.166 21.006 19.000 -0.266 0.000 1.331 125 A HN 0.420 nan 8.150 nan 0.000 0.419 126 V N 1.220 121.088 119.914 -0.076 0.000 2.483 126 V HA 0.676 4.796 4.120 -0.000 0.000 0.297 126 V C -1.418 174.667 176.094 -0.014 0.000 1.027 126 V CA -0.470 61.821 62.300 -0.015 0.000 0.855 126 V CB 0.854 32.713 31.823 0.059 0.000 0.995 126 V HN 0.655 nan 8.190 nan 0.000 0.424 127 I N 7.855 128.404 120.570 -0.035 0.000 2.339 127 I HA 0.625 4.795 4.170 -0.000 0.000 0.290 127 I C -0.119 176.005 176.117 0.010 0.000 0.994 127 I CA -0.298 60.978 61.300 -0.040 0.000 1.191 127 I CB 1.283 39.216 38.000 -0.111 0.000 1.343 127 I HN 0.889 nan 8.210 nan 0.000 0.458 128 C N 2.762 122.096 119.300 0.057 0.000 2.686 128 C HA 0.911 5.371 4.460 -0.000 0.000 0.318 128 C C 0.732 175.756 174.990 0.057 0.000 1.160 128 C CA -0.038 59.028 59.018 0.080 0.000 1.396 128 C CB 0.843 28.666 27.740 0.139 0.000 1.924 128 C HN 1.167 nan 8.230 nan 0.000 0.471 129 G N 1.628 110.456 108.800 0.046 0.000 2.179 129 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.220 129 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.220 129 G C -0.020 174.915 174.900 0.058 0.000 0.990 129 G CA 0.284 45.412 45.100 0.047 0.000 0.646 129 G HN 1.252 nan 8.290 nan 0.000 0.517 130 L N 1.461 122.718 121.223 0.057 0.000 2.612 130 L HA 0.555 4.895 4.340 -0.000 0.000 0.230 130 L C 1.752 178.704 176.870 0.136 0.000 1.140 130 L CA 1.876 56.777 54.840 0.101 0.000 0.896 130 L CB -0.466 41.638 42.059 0.075 0.000 1.065 130 L HN 1.575 nan 8.230 nan 0.000 0.447 131 G N -0.835 108.022 108.800 0.094 0.000 2.598 131 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.244 131 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.244 131 G C 0.820 175.806 174.900 0.144 0.000 1.302 131 G CA 0.358 45.528 45.100 0.116 0.000 0.903 131 G HN 0.538 nan 8.290 nan 0.000 0.575 132 V N -2.796 117.236 119.914 0.196 0.000 2.759 132 V HA -0.055 4.065 4.120 -0.000 0.000 0.256 132 V C 2.276 178.557 176.094 0.312 0.000 1.080 132 V CA 2.695 65.171 62.300 0.295 0.000 1.101 132 V CB -1.136 30.836 31.823 0.247 0.000 0.698 132 V HN 1.279 nan 8.190 nan 0.000 0.477 133 Y N 3.211 123.576 120.300 0.108 0.000 2.241 133 Y HA -0.033 4.517 4.550 -0.000 0.000 0.286 133 Y C 2.347 178.289 175.900 0.069 0.000 1.166 133 Y CA 1.183 59.333 58.100 0.084 0.000 1.203 133 Y CB -0.986 37.506 38.460 0.053 0.000 0.977 133 Y HN 0.275 nan 8.280 nan 0.000 0.529 134 G N -0.332 108.437 108.800 -0.053 0.000 2.624 134 G HA2 -0.396 3.564 3.960 -0.000 0.000 0.221 134 G HA3 -0.396 3.564 3.960 -0.000 0.000 0.221 134 G C 1.448 176.197 174.900 -0.252 0.000 1.169 134 G CA 1.640 46.606 45.100 -0.223 0.000 0.771 134 G HN 0.519 nan 8.290 nan 0.000 0.598 135 Y N 1.027 121.280 120.300 -0.077 0.000 2.114 135 Y HA -0.141 4.409 4.550 -0.000 0.000 0.282 135 Y C 3.421 179.264 175.900 -0.094 0.000 1.165 135 Y CA 1.752 59.818 58.100 -0.057 0.000 1.148 135 Y CB -1.026 37.427 38.460 -0.012 0.000 0.972 135 Y HN 0.156 nan 8.280 nan 0.000 0.504 136 T N -0.121 114.468 114.554 0.058 0.000 2.720 136 T HA -0.241 4.109 4.350 -0.000 0.000 0.268 136 T C 2.213 176.811 174.700 -0.170 0.000 1.037 136 T CA 1.387 63.474 62.100 -0.021 0.000 1.144 136 T CB -0.699 68.208 68.868 0.065 0.000 0.864 136 T HN 0.464 nan 8.240 nan 0.000 0.444 137 A N 1.541 124.093 122.820 -0.446 0.000 1.877 137 A HA 0.112 4.432 4.320 -0.000 0.000 0.216 137 A C 2.678 180.171 177.584 -0.152 0.000 1.186 137 A CA 1.958 53.770 52.037 -0.374 0.000 0.620 137 A CB -1.237 17.452 19.000 -0.519 0.000 0.822 137 A HN 0.509 nan 8.150 nan 0.000 0.443 138 A N 0.005 122.744 122.820 -0.134 0.000 1.892 138 A HA -0.162 4.158 4.320 -0.000 0.000 0.218 138 A C 2.121 179.690 177.584 -0.025 0.000 1.188 138 A CA 1.758 53.758 52.037 -0.061 0.000 0.631 138 A CB -0.722 18.257 19.000 -0.036 0.000 0.822 138 A HN 0.516 nan 8.150 nan 0.000 0.447 139 I N -0.639 119.926 120.570 -0.008 0.000 2.286 139 I HA -0.216 3.954 4.170 -0.000 0.000 0.248 139 I C 2.481 178.574 176.117 -0.040 0.000 1.115 139 I CA 1.248 62.537 61.300 -0.019 0.000 1.392 139 I CB -0.328 37.686 38.000 0.023 0.000 1.065 139 I HN 0.241 nan 8.210 nan 0.000 0.418 140 E N 0.191 120.381 120.200 -0.016 0.000 2.118 140 E HA -0.267 4.083 4.350 -0.000 0.000 0.195 140 E C 1.972 178.559 176.600 -0.022 0.000 0.992 140 E CA 1.527 57.923 56.400 -0.008 0.000 0.804 140 E CB -0.305 29.405 29.700 0.018 0.000 0.741 140 E HN 0.595 nan 8.360 nan 0.000 0.458 141 Y N 0.497 120.709 120.300 -0.147 0.000 2.206 141 Y HA -0.043 4.507 4.550 0.000 0.000 0.292 141 Y C 2.178 177.912 175.900 -0.276 0.000 1.123 141 Y CA 1.455 59.461 58.100 -0.156 0.000 1.142 141 Y CB -0.377 37.996 38.460 -0.146 0.000 1.006 141 Y HN 0.011 nan 8.280 nan 0.000 0.518 142 A N 0.854 123.463 122.820 -0.351 0.000 1.873 142 A HA -0.234 4.086 4.320 -0.000 0.000 0.218 142 A C 2.170 179.520 177.584 -0.390 0.000 1.193 142 A CA 2.119 53.660 52.037 -0.826 0.000 0.629 142 A CB -1.368 17.186 19.000 -0.743 0.000 0.826 142 A HN 0.550 nan 8.150 nan 0.000 0.447 143 L N -0.923 120.176 121.223 -0.207 0.000 2.549 143 L HA -0.122 4.218 4.340 -0.000 0.000 0.230 143 L C 0.994 177.805 176.870 -0.098 0.000 1.162 143 L CA 0.904 55.682 54.840 -0.104 0.000 0.834 143 L CB -0.472 41.551 42.059 -0.060 0.000 0.947 143 L HN 0.430 nan 8.230 nan 0.000 0.452 144 N N -1.977 116.625 118.700 -0.164 0.000 2.204 144 N HA 0.035 4.775 4.740 -0.000 0.000 0.219 144 N C -0.449 174.960 175.510 -0.169 0.000 1.151 144 N CA -0.242 52.712 53.050 -0.160 0.000 0.867 144 N CB 0.415 38.780 38.487 -0.203 0.000 1.043 144 N HN 0.141 nan 8.380 nan 0.000 0.516 145 Y N 1.636 121.767 120.300 -0.282 0.000 2.313 145 Y HA 0.291 4.841 4.550 -0.000 0.000 0.332 145 Y C 0.085 175.952 175.900 -0.056 0.000 1.071 145 Y CA -0.611 57.363 58.100 -0.210 0.000 1.169 145 Y CB 0.579 38.949 38.460 -0.151 0.000 1.192 145 Y HN -0.015 nan 8.280 nan 0.000 0.487 146 Q N 5.425 124.961 119.800 -0.440 0.000 2.288 146 Q HA 0.273 4.613 4.340 -0.000 0.000 0.254 146 Q C -0.391 175.503 176.000 -0.176 0.000 0.932 146 Q CA -0.430 55.225 55.803 -0.247 0.000 0.902 146 Q CB 1.111 29.701 28.738 -0.247 0.000 1.203 146 Q HN 0.764 nan 8.270 nan 0.000 0.415 147 L N 0.000 121.221 121.223 -0.004 0.000 2.949 147 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 147 L CA 0.000 54.885 54.840 0.076 0.000 0.813 147 L CB 0.000 42.104 42.059 0.075 0.000 0.961 147 L HN 0.000 nan 8.230 nan 0.000 0.502