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 1qi8_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLSPADKTNV KAAWGKVGAH AGEYGAEAYE RMFLSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKGQGK KVADALTNAV AHVDDMPNAL SALSDLHAHK LRVDPVNFKL DATA SEQUENCE LSHCLLVTLA AHLPAEFTPA VHASLDKFLA SVSTVLTSKY R 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.307 176.300 0.011 0.000 1.140 1 M CA 0.000 55.300 55.300 0.001 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 2 L N 4.357 125.593 121.223 0.022 0.000 2.265 2 L HA 0.473 4.818 4.340 0.009 0.000 0.288 2 L C 0.890 177.770 176.870 0.016 0.000 1.058 2 L CA -0.390 54.468 54.840 0.030 0.000 0.809 2 L CB 1.628 43.720 42.059 0.055 0.000 1.179 2 L HN 0.871 nan 8.230 nan 0.000 0.429 3 S N 2.814 118.519 115.700 0.010 0.000 2.624 3 S HA 0.354 4.830 4.470 0.009 0.000 0.263 3 S C -1.894 172.706 174.600 0.000 0.000 1.287 3 S CA -1.113 57.089 58.200 0.003 0.000 0.990 3 S CB 1.155 64.355 63.200 -0.001 0.000 0.950 3 S HN 0.377 nan 8.310 nan 0.000 0.561 4 P HA -0.038 nan 4.420 nan 0.000 0.216 4 P C 1.529 178.824 177.300 -0.009 0.000 1.150 4 P CA 1.933 65.030 63.100 -0.006 0.000 0.837 4 P CB -0.226 31.471 31.700 -0.005 0.000 0.786 5 A N -0.283 122.533 122.820 -0.008 0.000 1.898 5 A HA -0.202 4.123 4.320 0.009 0.000 0.216 5 A C 2.024 179.601 177.584 -0.011 0.000 1.181 5 A CA 1.872 53.904 52.037 -0.009 0.000 0.620 5 A CB -1.376 17.619 19.000 -0.009 0.000 0.819 5 A HN 0.080 nan 8.150 nan 0.000 0.442 6 D N 0.061 120.457 120.400 -0.008 0.000 2.104 6 D HA -0.152 4.493 4.640 0.009 0.000 0.194 6 D C 1.917 178.201 176.300 -0.026 0.000 0.994 6 D CA 1.542 55.539 54.000 -0.006 0.000 0.830 6 D CB -0.265 40.542 40.800 0.011 0.000 0.959 6 D HN 0.513 nan 8.370 nan 0.000 0.452 7 K N 0.050 120.434 120.400 -0.026 0.000 2.057 7 K HA -0.073 4.253 4.320 0.009 0.000 0.207 7 K C 2.225 178.791 176.600 -0.057 0.000 1.049 7 K CA 1.238 57.493 56.287 -0.052 0.000 0.931 7 K CB -0.219 32.262 32.500 -0.032 0.000 0.714 7 K HN 0.050 nan 8.250 nan 0.000 0.440 8 T N 1.551 116.086 114.554 -0.032 0.000 2.684 8 T HA -0.119 4.236 4.350 0.009 0.000 0.267 8 T C 1.595 176.283 174.700 -0.021 0.000 1.036 8 T CA 1.423 63.509 62.100 -0.023 0.000 1.148 8 T CB -0.293 68.567 68.868 -0.013 0.000 0.863 8 T HN 0.199 nan 8.240 nan 0.000 0.436 9 N N 0.916 119.604 118.700 -0.020 0.000 2.069 9 N HA -0.073 4.672 4.740 0.009 0.000 0.191 9 N C 2.005 177.506 175.510 -0.014 0.000 1.031 9 N CA 0.833 53.877 53.050 -0.010 0.000 0.852 9 N CB -0.836 37.645 38.487 -0.010 0.000 1.018 9 N HN 0.202 nan 8.380 nan 0.000 0.423 10 V N 1.584 121.455 119.914 -0.071 0.000 2.343 10 V HA -0.212 3.914 4.120 0.009 0.000 0.247 10 V C 2.124 178.168 176.094 -0.083 0.000 1.051 10 V CA 1.569 63.780 62.300 -0.148 0.000 1.036 10 V CB -0.377 31.183 31.823 -0.438 0.000 0.654 10 V HN 0.317 nan 8.190 nan 0.000 0.451 11 K N 0.315 120.669 120.400 -0.077 0.000 2.097 11 K HA -0.089 4.236 4.320 0.009 0.000 0.206 11 K C 2.288 178.919 176.600 0.051 0.000 1.049 11 K CA 1.440 57.722 56.287 -0.007 0.000 0.933 11 K CB -0.427 32.060 32.500 -0.022 0.000 0.717 11 K HN 0.475 nan 8.250 nan 0.000 0.442 12 A N 1.509 124.351 122.820 0.036 0.000 1.873 12 A HA -0.085 4.240 4.320 0.009 0.000 0.215 12 A C 2.392 180.024 177.584 0.081 0.000 1.186 12 A CA 1.760 53.827 52.037 0.049 0.000 0.616 12 A CB -0.756 18.264 19.000 0.033 0.000 0.823 12 A HN 0.314 nan 8.150 nan 0.000 0.442 13 A N -1.573 121.310 122.820 0.106 0.000 1.877 13 A HA -0.194 4.131 4.320 0.009 0.000 0.216 13 A C 2.159 179.861 177.584 0.196 0.000 1.186 13 A CA 1.324 53.454 52.037 0.154 0.000 0.620 13 A CB -0.918 18.198 19.000 0.192 0.000 0.822 13 A HN 0.816 nan 8.150 nan 0.000 0.443 14 W N 0.617 121.925 121.300 0.013 0.000 2.402 14 W HA -0.108 4.556 4.660 0.006 0.000 0.286 14 W C 2.130 178.663 176.519 0.024 0.000 1.221 14 W CA 1.157 58.516 57.345 0.024 0.000 1.257 14 W CB -0.240 29.206 29.460 -0.023 0.000 1.120 14 W HN 0.430 nan 8.180 nan 0.000 0.551 15 G N 0.528 109.398 108.800 0.117 0.000 2.418 15 G HA2 -0.294 3.671 3.960 0.009 0.000 0.217 15 G HA3 -0.294 3.671 3.960 0.009 0.000 0.217 15 G C 1.621 176.507 174.900 -0.024 0.000 1.158 15 G CA 0.794 45.915 45.100 0.035 0.000 0.771 15 G HN 0.039 nan 8.290 nan 0.000 0.545 16 K N 0.365 120.764 120.400 -0.001 0.000 2.217 16 K HA 0.033 4.359 4.320 0.009 0.000 0.202 16 K C 2.623 179.205 176.600 -0.031 0.000 1.051 16 K CA 0.536 56.825 56.287 0.003 0.000 0.952 16 K CB -0.284 32.242 32.500 0.043 0.000 0.736 16 K HN 0.254 nan 8.250 nan 0.000 0.453 17 V N 0.411 120.246 119.914 -0.133 0.000 2.255 17 V HA -0.215 3.911 4.120 0.009 0.000 0.247 17 V C 1.819 177.735 176.094 -0.297 0.000 1.051 17 V CA 1.797 63.943 62.300 -0.256 0.000 1.018 17 V CB -1.136 30.279 31.823 -0.680 0.000 0.641 17 V HN 0.680 nan 8.190 nan 0.000 0.445 18 G N 0.012 108.620 108.800 -0.321 0.000 2.611 18 G HA2 -0.334 3.631 3.960 0.009 0.000 0.301 18 G HA3 -0.334 3.631 3.960 0.009 0.000 0.301 18 G C 1.055 175.773 174.900 -0.304 0.000 1.233 18 G CA 0.670 45.624 45.100 -0.243 0.000 0.993 18 G HN 1.249 nan 8.290 nan 0.000 0.553 19 A N -1.085 121.538 122.820 -0.329 0.000 2.216 19 A HA 0.144 4.469 4.320 0.009 0.000 0.214 19 A C 1.732 179.007 177.584 -0.514 0.000 1.160 19 A CA 1.954 53.764 52.037 -0.378 0.000 0.725 19 A CB -0.486 18.291 19.000 -0.372 0.000 0.784 19 A HN 0.707 nan 8.150 nan 0.000 0.472 20 H N -0.837 117.970 119.070 -0.438 0.000 2.539 20 H HA 0.256 4.818 4.556 0.009 0.000 0.267 20 H C 2.272 177.094 175.328 -0.843 0.000 0.982 20 H CA 0.586 56.219 56.048 -0.693 0.000 1.146 20 H CB -0.184 28.951 29.762 -1.044 0.000 1.382 20 H HN 0.551 nan 8.280 nan 0.000 0.577 21 A N 0.946 123.457 122.820 -0.515 0.000 1.903 21 A HA -0.183 4.142 4.320 0.009 0.000 0.219 21 A C 2.783 180.280 177.584 -0.145 0.000 1.191 21 A CA 1.864 53.671 52.037 -0.385 0.000 0.638 21 A CB -1.125 17.715 19.000 -0.268 0.000 0.823 21 A HN 0.463 nan 8.150 nan 0.000 0.451 22 G N -0.943 107.801 108.800 -0.094 0.000 2.402 22 G HA2 -0.230 3.735 3.960 0.009 0.000 0.216 22 G HA3 -0.230 3.735 3.960 0.009 0.000 0.216 22 G C 1.451 176.354 174.900 0.006 0.000 1.162 22 G CA 1.089 46.188 45.100 -0.001 0.000 0.777 22 G HN 0.685 nan 8.290 nan 0.000 0.539 23 E N -0.582 119.580 120.200 -0.063 0.000 2.058 23 E HA -0.203 4.152 4.350 0.009 0.000 0.194 23 E C 2.164 178.842 176.600 0.129 0.000 0.997 23 E CA 1.156 57.556 56.400 0.001 0.000 0.801 23 E CB -0.180 29.488 29.700 -0.053 0.000 0.746 23 E HN 0.509 nan 8.360 nan 0.000 0.450 24 Y N -0.232 120.025 120.300 -0.072 0.000 2.263 24 Y HA 0.064 4.621 4.550 0.011 0.000 0.292 24 Y C 2.445 178.370 175.900 0.041 0.000 1.130 24 Y CA 0.885 58.939 58.100 -0.076 0.000 1.179 24 Y CB -1.265 37.105 38.460 -0.151 0.000 0.998 24 Y HN 0.155 nan 8.280 nan 0.000 0.532 25 G N -0.080 108.866 108.800 0.244 0.000 2.440 25 G HA2 -0.224 3.741 3.960 0.009 0.000 0.218 25 G HA3 -0.224 3.741 3.960 0.009 0.000 0.218 25 G C 1.971 177.039 174.900 0.280 0.000 1.154 25 G CA 1.296 46.557 45.100 0.270 0.000 0.767 25 G HN 0.457 nan 8.290 nan 0.000 0.552 26 A N 0.643 123.586 122.820 0.204 0.000 1.877 26 A HA -0.024 4.301 4.320 0.009 0.000 0.216 26 A C 2.159 179.850 177.584 0.177 0.000 1.186 26 A CA 2.000 54.143 52.037 0.176 0.000 0.620 26 A CB -0.499 18.563 19.000 0.104 0.000 0.822 26 A HN 0.470 nan 8.150 nan 0.000 0.443 27 E N -0.184 120.113 120.200 0.161 0.000 2.153 27 E HA -0.119 4.237 4.350 0.009 0.000 0.194 27 E C 2.083 178.729 176.600 0.078 0.000 0.988 27 E CA 0.948 57.428 56.400 0.134 0.000 0.811 27 E CB -0.233 29.557 29.700 0.149 0.000 0.746 27 E HN 0.552 nan 8.360 nan 0.000 0.466 28 A N 0.109 122.971 122.820 0.071 0.000 1.877 28 A HA -0.181 4.144 4.320 0.009 0.000 0.216 28 A C 1.868 179.364 177.584 -0.146 0.000 1.186 28 A CA 1.336 53.351 52.037 -0.037 0.000 0.620 28 A CB -0.908 18.070 19.000 -0.038 0.000 0.822 28 A HN 0.415 nan 8.150 nan 0.000 0.443 29 Y N -0.202 120.005 120.300 -0.155 0.000 2.181 29 Y HA -0.200 4.356 4.550 0.011 0.000 0.288 29 Y C 2.501 178.125 175.900 -0.459 0.000 1.146 29 Y CA 1.868 59.705 58.100 -0.438 0.000 1.164 29 Y CB -0.220 38.021 38.460 -0.365 0.000 0.982 29 Y HN 0.552 nan 8.280 nan 0.000 0.515 30 E N 0.388 120.617 120.200 0.048 0.000 2.085 30 E HA -0.249 4.106 4.350 0.009 0.000 0.194 30 E C 2.197 178.834 176.600 0.061 0.000 0.994 30 E CA 1.366 57.853 56.400 0.146 0.000 0.801 30 E CB -0.048 29.767 29.700 0.192 0.000 0.743 30 E HN 0.402 nan 8.360 nan 0.000 0.453 31 R N -0.058 120.436 120.500 -0.010 0.000 2.081 31 R HA -0.127 4.219 4.340 0.009 0.000 0.235 31 R C 2.568 178.833 176.300 -0.057 0.000 1.131 31 R CA 1.788 57.864 56.100 -0.041 0.000 0.960 31 R CB -0.359 29.902 30.300 -0.065 0.000 0.856 31 R HN 0.344 nan 8.270 nan 0.000 0.436 32 M N 0.003 119.535 119.600 -0.112 0.000 2.117 32 M HA -0.151 4.335 4.480 0.009 0.000 0.262 32 M C 1.343 177.659 176.300 0.026 0.000 1.065 32 M CA 1.715 56.988 55.300 -0.046 0.000 1.114 32 M CB 0.013 32.449 32.600 -0.273 0.000 1.361 32 M HN 0.023 nan 8.290 nan 0.000 0.408 33 F N 0.548 120.556 119.950 0.097 0.000 2.171 33 F HA -0.154 4.380 4.527 0.010 0.000 0.300 33 F C 2.019 177.850 175.800 0.051 0.000 1.090 33 F CA 1.170 59.225 58.000 0.092 0.000 1.293 33 F CB -0.949 38.095 39.000 0.073 0.000 1.013 33 F HN 0.157 nan 8.300 nan 0.000 0.486 34 L N -1.791 119.531 121.223 0.165 0.000 2.162 34 L HA -0.080 4.265 4.340 0.009 0.000 0.205 34 L C 2.352 179.189 176.870 -0.055 0.000 1.086 34 L CA 0.815 55.690 54.840 0.058 0.000 0.778 34 L CB -0.711 41.361 42.059 0.022 0.000 0.928 34 L HN -0.009 nan 8.230 nan 0.000 0.446 35 S N -0.492 115.099 115.700 -0.181 0.000 2.377 35 S HA 0.047 4.522 4.470 0.009 0.000 0.223 35 S C 0.306 174.500 174.600 -0.676 0.000 1.030 35 S CA 0.871 58.754 58.200 -0.528 0.000 0.970 35 S CB 0.047 62.726 63.200 -0.869 0.000 0.830 35 S HN 0.164 nan 8.310 nan 0.000 0.473 36 F N 0.968 120.966 119.950 0.081 0.000 2.564 36 F HA 0.414 4.944 4.527 0.004 0.000 0.361 36 F C -2.336 173.544 175.800 0.132 0.000 1.161 36 F CA -2.592 55.461 58.000 0.088 0.000 1.198 36 F CB 1.130 40.173 39.000 0.071 0.000 1.424 36 F HN -0.036 nan 8.300 nan 0.000 0.517 37 P HA -0.123 nan 4.420 nan 0.000 0.225 37 P C 1.739 179.163 177.300 0.206 0.000 1.148 37 P CA 1.337 64.555 63.100 0.197 0.000 0.779 37 P CB -0.121 31.649 31.700 0.117 0.000 0.780 38 T N -3.408 111.271 114.554 0.208 0.000 2.881 38 T HA -0.149 4.207 4.350 0.009 0.000 0.270 38 T C 1.676 176.518 174.700 0.237 0.000 1.068 38 T CA 1.900 64.104 62.100 0.174 0.000 1.131 38 T CB -1.789 67.169 68.868 0.149 0.000 0.871 38 T HN 0.230 nan 8.240 nan 0.000 0.479 39 T N -0.096 114.668 114.554 0.349 0.000 3.072 39 T HA 0.087 4.443 4.350 0.009 0.000 0.266 39 T C 1.706 176.784 174.700 0.631 0.000 1.127 39 T CA 0.458 62.863 62.100 0.508 0.000 1.107 39 T CB -0.462 68.676 68.868 0.450 0.000 0.910 39 T HN 0.461 nan 8.240 nan 0.000 0.513 40 K N 1.409 122.069 120.400 0.434 0.000 2.362 40 K HA -0.040 4.285 4.320 0.009 0.000 0.200 40 K C 2.524 179.220 176.600 0.161 0.000 1.046 40 K CA 1.428 57.853 56.287 0.230 0.000 0.952 40 K CB -0.412 32.114 32.500 0.044 0.000 0.753 40 K HN 0.678 nan 8.250 nan 0.000 0.466 41 T N -1.609 112.980 114.554 0.059 0.000 2.929 41 T HA -0.160 4.195 4.350 0.009 0.000 0.271 41 T C 1.480 176.018 174.700 -0.270 0.000 1.085 41 T CA 0.894 62.904 62.100 -0.151 0.000 1.125 41 T CB -0.339 68.342 68.868 -0.311 0.000 0.874 41 T HN 0.185 nan 8.240 nan 0.000 0.494 42 Y N 0.199 120.533 120.300 0.057 0.000 2.529 42 Y HA 0.413 4.968 4.550 0.008 0.000 0.290 42 Y C 0.322 175.918 175.900 -0.506 0.000 1.177 42 Y CA -0.856 57.124 58.100 -0.200 0.000 1.305 42 Y CB -0.097 38.191 38.460 -0.287 0.000 1.047 42 Y HN 0.242 nan 8.280 nan 0.000 0.522 43 F N 0.261 120.237 119.950 0.043 0.000 2.577 43 F HA 0.332 4.864 4.527 0.008 0.000 0.342 43 F C -1.825 173.954 175.800 -0.035 0.000 1.479 43 F CA -2.114 55.796 58.000 -0.150 0.000 1.110 43 F CB 0.753 39.457 39.000 -0.493 0.000 1.306 43 F HN -0.132 nan 8.300 nan 0.000 0.554 44 P HA -0.181 nan 4.420 nan 0.000 0.223 44 P C 1.080 178.526 177.300 0.244 0.000 1.151 44 P CA 1.540 64.745 63.100 0.175 0.000 0.787 44 P CB -0.110 31.653 31.700 0.104 0.000 0.788 45 H N -2.967 116.197 119.070 0.158 0.000 2.526 45 H HA 0.231 4.792 4.556 0.009 0.000 0.274 45 H C -0.108 175.452 175.328 0.387 0.000 0.999 45 H CA -0.722 55.459 56.048 0.221 0.000 1.157 45 H CB -0.854 29.033 29.762 0.208 0.000 1.407 45 H HN 0.004 nan 8.280 nan 0.000 0.568 46 F N 2.000 121.816 119.950 -0.223 0.000 2.425 46 F HA 0.235 4.768 4.527 0.009 0.000 0.331 46 F C 0.509 176.234 175.800 -0.125 0.000 1.085 46 F CA -1.616 56.257 58.000 -0.212 0.000 1.028 46 F CB 1.428 40.289 39.000 -0.233 0.000 1.177 46 F HN -0.005 nan 8.300 nan 0.000 0.487 47 D N 3.656 124.009 120.400 -0.077 0.000 2.339 47 D HA 0.157 4.802 4.640 0.009 0.000 0.241 47 D C 0.310 176.577 176.300 -0.055 0.000 1.183 47 D CA 0.120 54.083 54.000 -0.062 0.000 0.859 47 D CB 0.689 41.435 40.800 -0.090 0.000 1.067 47 D HN 0.527 nan 8.370 nan 0.000 0.484 48 L N 2.869 124.064 121.223 -0.047 0.000 2.653 48 L HA 0.067 4.413 4.340 0.009 0.000 0.231 48 L C 1.083 177.955 176.870 0.005 0.000 1.153 48 L CA -0.272 54.525 54.840 -0.070 0.000 0.933 48 L CB -0.234 41.695 42.059 -0.218 0.000 1.175 48 L HN 0.289 nan 8.230 nan 0.000 0.473 49 S N -1.984 113.721 115.700 0.009 0.000 2.593 49 S HA 0.055 4.530 4.470 0.009 0.000 0.269 49 S C 0.054 174.699 174.600 0.075 0.000 1.334 49 S CA -0.555 57.675 58.200 0.049 0.000 1.015 49 S CB 0.632 63.852 63.200 0.033 0.000 0.912 49 S HN 0.314 nan 8.310 nan 0.000 0.541 50 H N 0.600 119.688 119.070 0.029 0.000 3.034 50 H HA 0.372 4.933 4.556 0.009 0.000 0.324 50 H C 1.562 176.904 175.328 0.023 0.000 1.015 50 H CA 1.629 57.698 56.048 0.036 0.000 1.429 50 H CB -0.279 29.501 29.762 0.029 0.000 1.429 50 H HN 1.181 nan 8.280 nan 0.000 0.585 51 G N 2.906 111.373 108.800 -0.556 0.000 2.195 51 G HA2 -0.316 3.649 3.960 0.009 0.000 0.246 51 G HA3 -0.316 3.649 3.960 0.009 0.000 0.246 51 G C 0.521 175.314 174.900 -0.179 0.000 0.984 51 G CA 0.317 45.178 45.100 -0.399 0.000 0.633 51 G HN 0.921 nan 8.290 nan 0.000 0.525 52 S N 0.720 116.347 115.700 -0.122 0.000 2.626 52 S HA 0.416 4.891 4.470 0.009 0.000 0.303 52 S C 1.869 176.402 174.600 -0.111 0.000 1.256 52 S CA 0.847 58.986 58.200 -0.102 0.000 1.069 52 S CB 0.735 63.883 63.200 -0.087 0.000 0.807 52 S HN 1.691 nan 8.310 nan 0.000 0.500 53 A N 4.689 127.435 122.820 -0.122 0.000 2.067 53 A HA -0.071 4.254 4.320 0.009 0.000 0.219 53 A C 2.073 179.562 177.584 -0.159 0.000 1.158 53 A CA 1.312 53.279 52.037 -0.116 0.000 0.661 53 A CB -0.378 18.561 19.000 -0.103 0.000 0.801 53 A HN 0.947 nan 8.150 nan 0.000 0.452 54 Q N -0.635 119.000 119.800 -0.275 0.000 2.123 54 Q HA -0.059 4.286 4.340 0.009 0.000 0.199 54 Q C 2.012 177.874 176.000 -0.230 0.000 0.966 54 Q CA 1.403 56.915 55.803 -0.484 0.000 0.845 54 Q CB -0.237 27.813 28.738 -1.147 0.000 0.907 54 Q HN 0.482 nan 8.270 nan 0.000 0.439 55 V N 1.365 121.221 119.914 -0.097 0.000 2.427 55 V HA -0.235 3.890 4.120 0.009 0.000 0.248 55 V C 2.050 178.150 176.094 0.011 0.000 1.051 55 V CA 1.615 63.945 62.300 0.050 0.000 1.048 55 V CB -0.403 31.486 31.823 0.110 0.000 0.666 55 V HN 0.277 nan 8.190 nan 0.000 0.456 56 K N 0.236 120.627 120.400 -0.016 0.000 2.103 56 K HA -0.136 4.189 4.320 0.009 0.000 0.207 56 K C 2.237 178.839 176.600 0.003 0.000 1.048 56 K CA 1.527 57.812 56.287 -0.004 0.000 0.930 56 K CB -0.597 31.887 32.500 -0.027 0.000 0.716 56 K HN 0.568 nan 8.250 nan 0.000 0.444 57 G N 1.031 109.825 108.800 -0.010 0.000 2.402 57 G HA2 -0.302 3.663 3.960 0.009 0.000 0.216 57 G HA3 -0.302 3.663 3.960 0.009 0.000 0.216 57 G C 1.480 176.410 174.900 0.049 0.000 1.162 57 G CA 0.726 45.835 45.100 0.014 0.000 0.777 57 G HN 0.243 nan 8.290 nan 0.000 0.539 58 Q N 0.771 120.603 119.800 0.053 0.000 2.084 58 Q HA 0.068 4.414 4.340 0.009 0.000 0.202 58 Q C 2.532 178.506 176.000 -0.044 0.000 0.978 58 Q CA 2.117 57.922 55.803 0.003 0.000 0.844 58 Q CB -1.004 27.669 28.738 -0.108 0.000 0.898 58 Q HN 0.290 nan 8.270 nan 0.000 0.426 59 G N 0.452 109.239 108.800 -0.020 0.000 2.440 59 G HA2 -0.321 3.644 3.960 0.009 0.000 0.218 59 G HA3 -0.321 3.644 3.960 0.009 0.000 0.218 59 G C 1.466 176.449 174.900 0.138 0.000 1.154 59 G CA 0.987 46.158 45.100 0.118 0.000 0.767 59 G HN 0.408 nan 8.290 nan 0.000 0.552 60 K N 0.314 120.769 120.400 0.092 0.000 2.057 60 K HA -0.003 4.322 4.320 0.009 0.000 0.206 60 K C 2.551 179.221 176.600 0.116 0.000 1.050 60 K CA 1.074 57.414 56.287 0.089 0.000 0.935 60 K CB -0.114 32.419 32.500 0.054 0.000 0.715 60 K HN 0.176 nan 8.250 nan 0.000 0.439 61 K N 0.111 120.579 120.400 0.113 0.000 2.032 61 K HA -0.132 4.193 4.320 0.009 0.000 0.209 61 K C 1.986 178.685 176.600 0.165 0.000 1.048 61 K CA 1.521 57.885 56.287 0.129 0.000 0.927 61 K CB -0.115 32.461 32.500 0.127 0.000 0.712 61 K HN -0.002 nan 8.250 nan 0.000 0.441 62 V N 1.253 121.287 119.914 0.199 0.000 2.358 62 V HA -0.229 3.896 4.120 0.009 0.000 0.246 62 V C 2.331 178.572 176.094 0.245 0.000 1.047 62 V CA 1.992 64.438 62.300 0.243 0.000 1.035 62 V CB -0.566 31.468 31.823 0.352 0.000 0.658 62 V HN 0.359 nan 8.190 nan 0.000 0.452 63 A N -0.202 122.780 122.820 0.269 0.000 1.930 63 A HA -0.211 4.115 4.320 0.009 0.000 0.217 63 A C 1.953 179.740 177.584 0.339 0.000 1.175 63 A CA 1.834 54.090 52.037 0.364 0.000 0.627 63 A CB -0.542 18.635 19.000 0.296 0.000 0.815 63 A HN 0.525 nan 8.150 nan 0.000 0.443 64 D N 0.253 120.789 120.400 0.227 0.000 2.144 64 D HA -0.036 4.610 4.640 0.009 0.000 0.199 64 D C 2.194 178.599 176.300 0.175 0.000 0.984 64 D CA 1.437 55.552 54.000 0.192 0.000 0.834 64 D CB -0.412 40.469 40.800 0.136 0.000 0.955 64 D HN 0.418 nan 8.370 nan 0.000 0.465 65 A N 0.531 123.444 122.820 0.155 0.000 1.902 65 A HA -0.120 4.206 4.320 0.009 0.000 0.217 65 A C 2.338 179.975 177.584 0.089 0.000 1.181 65 A CA 0.914 53.020 52.037 0.115 0.000 0.623 65 A CB -0.735 18.330 19.000 0.107 0.000 0.818 65 A HN 0.215 nan 8.150 nan 0.000 0.443 66 L N -0.906 120.371 121.223 0.090 0.000 2.093 66 L HA -0.133 4.213 4.340 0.009 0.000 0.208 66 L C 2.756 179.561 176.870 -0.109 0.000 1.085 66 L CA 1.587 56.396 54.840 -0.053 0.000 0.755 66 L CB -0.803 41.143 42.059 -0.188 0.000 0.904 66 L HN 0.331 nan 8.230 nan 0.000 0.435 67 T N -0.558 114.083 114.554 0.146 0.000 2.720 67 T HA -0.208 4.147 4.350 0.009 0.000 0.268 67 T C 1.708 176.490 174.700 0.138 0.000 1.037 67 T CA 1.782 64.026 62.100 0.240 0.000 1.144 67 T CB -0.323 68.787 68.868 0.404 0.000 0.864 67 T HN 0.272 nan 8.240 nan 0.000 0.444 68 N N 1.386 120.178 118.700 0.153 0.000 2.069 68 N HA -0.076 4.670 4.740 0.009 0.000 0.191 68 N C 1.916 177.562 175.510 0.227 0.000 1.031 68 N CA 1.659 54.828 53.050 0.198 0.000 0.852 68 N CB -0.527 38.039 38.487 0.133 0.000 1.018 68 N HN 0.376 nan 8.380 nan 0.000 0.423 69 A N -0.054 122.845 122.820 0.132 0.000 1.902 69 A HA -0.084 4.241 4.320 0.009 0.000 0.217 69 A C 2.473 180.162 177.584 0.174 0.000 1.181 69 A CA 1.709 53.837 52.037 0.151 0.000 0.623 69 A CB -0.949 18.117 19.000 0.109 0.000 0.818 69 A HN 0.176 nan 8.150 nan 0.000 0.443 70 V N -0.157 119.789 119.914 0.053 0.000 2.343 70 V HA -0.262 3.864 4.120 0.009 0.000 0.247 70 V C 3.003 179.072 176.094 -0.042 0.000 1.051 70 V CA 1.972 64.207 62.300 -0.109 0.000 1.036 70 V CB -1.165 30.489 31.823 -0.282 0.000 0.654 70 V HN 0.616 nan 8.190 nan 0.000 0.451 71 A N -1.642 121.175 122.820 -0.005 0.000 2.067 71 A HA -0.152 4.173 4.320 0.009 0.000 0.219 71 A C 1.570 178.973 177.584 -0.303 0.000 1.158 71 A CA 1.170 53.133 52.037 -0.123 0.000 0.661 71 A CB -0.438 18.499 19.000 -0.105 0.000 0.801 71 A HN 0.723 nan 8.150 nan 0.000 0.452 72 H N -1.332 117.753 119.070 0.025 0.000 2.528 72 H HA 0.213 4.774 4.556 0.008 0.000 0.256 72 H C 1.062 176.410 175.328 0.033 0.000 1.204 72 H CA -0.041 56.022 56.048 0.025 0.000 0.955 72 H CB 0.430 30.207 29.762 0.026 0.000 1.817 72 H HN 0.208 nan 8.280 nan 0.000 0.579 73 V N 0.629 120.594 119.914 0.085 0.000 2.688 73 V HA -0.183 3.943 4.120 0.009 0.000 0.256 73 V C 1.176 177.316 176.094 0.078 0.000 1.084 73 V CA 1.894 64.253 62.300 0.097 0.000 1.103 73 V CB 0.047 31.898 31.823 0.047 0.000 0.688 73 V HN 0.455 nan 8.190 nan 0.000 0.480 74 D N -0.815 119.621 120.400 0.060 0.000 2.339 74 D HA 0.048 4.693 4.640 0.009 0.000 0.217 74 D C 0.480 176.813 176.300 0.055 0.000 1.050 74 D CA 0.446 54.474 54.000 0.047 0.000 0.856 74 D CB 0.474 41.292 40.800 0.031 0.000 0.922 74 D HN 0.471 nan 8.370 nan 0.000 0.518 75 D N -0.167 120.282 120.400 0.083 0.000 2.837 75 D HA 0.180 4.825 4.640 0.009 0.000 0.340 75 D C 1.495 177.829 176.300 0.057 0.000 1.451 75 D CA -0.085 53.959 54.000 0.073 0.000 0.798 75 D CB 0.223 41.092 40.800 0.116 0.000 1.169 75 D HN -0.159 nan 8.370 nan 0.000 0.449 76 M N 0.028 119.656 119.600 0.047 0.000 2.117 76 M HA -0.019 4.466 4.480 0.009 0.000 0.262 76 M C -0.819 175.471 176.300 -0.016 0.000 1.065 76 M CA 1.604 56.917 55.300 0.022 0.000 1.114 76 M CB -0.992 31.614 32.600 0.010 0.000 1.361 76 M HN 0.068 nan 8.290 nan 0.000 0.408 77 P HA -0.170 nan 4.420 nan 0.000 0.215 77 P C 0.996 178.280 177.300 -0.026 0.000 1.153 77 P CA 1.284 64.366 63.100 -0.029 0.000 0.853 77 P CB -0.349 31.337 31.700 -0.023 0.000 0.788 78 N N -0.437 118.249 118.700 -0.024 0.000 2.216 78 N HA -0.112 4.633 4.740 0.009 0.000 0.183 78 N C 1.599 177.071 175.510 -0.063 0.000 1.017 78 N CA 1.177 54.207 53.050 -0.032 0.000 0.861 78 N CB -0.209 38.264 38.487 -0.025 0.000 0.986 78 N HN -0.042 nan 8.380 nan 0.000 0.428 79 A N 1.167 123.929 122.820 -0.097 0.000 1.969 79 A HA 0.019 4.344 4.320 0.009 0.000 0.218 79 A C 1.932 179.462 177.584 -0.090 0.000 1.169 79 A CA 0.715 52.649 52.037 -0.171 0.000 0.635 79 A CB -0.328 18.525 19.000 -0.245 0.000 0.810 79 A HN 0.338 nan 8.150 nan 0.000 0.445 80 L N -0.436 120.756 121.223 -0.052 0.000 2.685 80 L HA 0.110 4.455 4.340 0.009 0.000 0.233 80 L C 2.167 179.031 176.870 -0.010 0.000 1.173 80 L CA 0.311 55.134 54.840 -0.028 0.000 0.961 80 L CB 0.032 42.063 42.059 -0.046 0.000 1.217 80 L HN 0.411 nan 8.230 nan 0.000 0.478 81 S N 0.806 116.500 115.700 -0.010 0.000 2.368 81 S HA -0.192 4.283 4.470 0.009 0.000 0.225 81 S C 2.192 176.812 174.600 0.034 0.000 1.030 81 S CA 1.583 59.788 58.200 0.008 0.000 0.999 81 S CB 0.157 63.359 63.200 0.003 0.000 0.844 81 S HN 0.535 nan 8.310 nan 0.000 0.459 82 A N 1.091 123.932 122.820 0.035 0.000 1.930 82 A HA 0.107 4.432 4.320 0.009 0.000 0.217 82 A C 2.184 179.821 177.584 0.088 0.000 1.175 82 A CA 1.122 53.192 52.037 0.055 0.000 0.627 82 A CB -0.641 18.386 19.000 0.046 0.000 0.815 82 A HN 0.568 nan 8.150 nan 0.000 0.443 83 L N 0.197 121.477 121.223 0.095 0.000 2.156 83 L HA -0.139 4.206 4.340 0.009 0.000 0.208 83 L C 3.006 180.000 176.870 0.207 0.000 1.095 83 L CA 1.497 56.438 54.840 0.170 0.000 0.770 83 L CB -0.332 41.803 42.059 0.126 0.000 0.914 83 L HN 0.644 nan 8.230 nan 0.000 0.439 84 S N -1.183 114.577 115.700 0.101 0.000 2.406 84 S HA -0.168 4.307 4.470 0.009 0.000 0.228 84 S C 1.536 176.194 174.600 0.098 0.000 1.020 84 S CA 1.056 59.306 58.200 0.082 0.000 0.965 84 S CB -0.215 62.991 63.200 0.010 0.000 0.798 84 S HN 0.332 nan 8.310 nan 0.000 0.488 85 D N 1.437 121.897 120.400 0.101 0.000 2.097 85 D HA -0.016 4.629 4.640 0.009 0.000 0.195 85 D C 1.889 178.246 176.300 0.095 0.000 0.989 85 D CA 0.927 55.006 54.000 0.131 0.000 0.827 85 D CB -0.567 40.322 40.800 0.147 0.000 0.966 85 D HN 0.349 nan 8.370 nan 0.000 0.456 86 L N 0.493 121.777 121.223 0.100 0.000 1.994 86 L HA -0.182 4.164 4.340 0.009 0.000 0.208 86 L C 2.041 178.879 176.870 -0.055 0.000 1.071 86 L CA 1.957 56.813 54.840 0.028 0.000 0.745 86 L CB -0.674 41.398 42.059 0.021 0.000 0.892 86 L HN 0.078 nan 8.230 nan 0.000 0.431 87 H N -1.097 117.988 119.070 0.024 0.000 2.389 87 H HA 0.029 4.591 4.556 0.009 0.000 0.299 87 H C 2.106 177.309 175.328 -0.208 0.000 1.081 87 H CA 1.373 57.454 56.048 0.055 0.000 1.345 87 H CB -0.287 29.648 29.762 0.289 0.000 1.393 87 H HN 0.485 nan 8.280 nan 0.000 0.520 88 A N 0.169 122.822 122.820 -0.278 0.000 1.897 88 A HA -0.135 4.190 4.320 0.009 0.000 0.215 88 A C 1.443 178.564 177.584 -0.772 0.000 1.181 88 A CA 1.490 52.987 52.037 -0.899 0.000 0.620 88 A CB -0.139 18.341 19.000 -0.867 0.000 0.821 88 A HN 0.462 nan 8.150 nan 0.000 0.443 89 H N -2.159 116.808 119.070 -0.171 0.000 2.648 89 H HA 0.195 4.757 4.556 0.010 0.000 0.265 89 H C 1.656 176.918 175.328 -0.110 0.000 0.961 89 H CA 1.376 57.348 56.048 -0.127 0.000 1.185 89 H CB 0.599 30.317 29.762 -0.074 0.000 1.449 89 H HN 0.594 nan 8.280 nan 0.000 0.523 90 K N 0.584 120.957 120.400 -0.045 0.000 2.418 90 K HA 0.191 4.517 4.320 0.009 0.000 0.208 90 K C 1.769 178.310 176.600 -0.099 0.000 1.261 90 K CA 0.160 56.412 56.287 -0.058 0.000 0.874 90 K CB 0.027 32.497 32.500 -0.050 0.000 1.451 90 K HN -0.030 nan 8.250 nan 0.000 0.466 91 L N 0.839 121.973 121.223 -0.148 0.000 2.072 91 L HA 0.140 4.485 4.340 0.009 0.000 0.205 91 L C 0.378 177.201 176.870 -0.078 0.000 1.079 91 L CA 0.754 55.504 54.840 -0.151 0.000 0.752 91 L CB -0.291 41.600 42.059 -0.279 0.000 0.906 91 L HN 0.241 nan 8.230 nan 0.000 0.436 92 R N -0.202 120.231 120.500 -0.112 0.000 3.267 92 R HA -0.129 4.216 4.340 0.009 0.000 0.254 92 R C -0.724 175.632 176.300 0.094 0.000 0.993 92 R CA -0.217 55.822 56.100 -0.101 0.000 0.670 92 R CB -1.942 28.310 30.300 -0.079 0.000 1.125 92 R HN 0.077 nan 8.270 nan 0.000 0.434 93 V N 1.140 121.114 119.914 0.100 0.000 2.555 93 V HA 0.006 4.132 4.120 0.009 0.000 0.286 93 V C 1.196 177.409 176.094 0.199 0.000 1.044 93 V CA -0.140 62.059 62.300 -0.168 0.000 1.026 93 V CB 1.224 32.829 31.823 -0.364 0.000 0.981 93 V HN 0.231 nan 8.190 nan 0.000 0.480 94 D N 6.411 126.917 120.400 0.176 0.000 2.443 94 D HA 0.039 4.684 4.640 0.009 0.000 0.239 94 D C -1.605 174.811 176.300 0.193 0.000 1.136 94 D CA -1.159 52.986 54.000 0.241 0.000 0.879 94 D CB 1.931 42.865 40.800 0.224 0.000 1.195 94 D HN 0.256 nan 8.370 nan 0.000 0.443 95 P HA -0.122 nan 4.420 nan 0.000 0.219 95 P C 1.501 178.889 177.300 0.146 0.000 1.146 95 P CA 0.453 63.610 63.100 0.096 0.000 0.808 95 P CB 0.279 31.890 31.700 -0.149 0.000 0.779 96 V N 0.214 120.170 119.914 0.070 0.000 2.594 96 V HA -0.227 3.899 4.120 0.009 0.000 0.253 96 V C 2.008 178.097 176.094 -0.008 0.000 1.069 96 V CA 1.640 63.953 62.300 0.022 0.000 1.082 96 V CB -1.157 30.674 31.823 0.012 0.000 0.680 96 V HN 0.256 nan 8.190 nan 0.000 0.469 97 N N -0.202 118.485 118.700 -0.021 0.000 2.396 97 N HA -0.073 4.673 4.740 0.009 0.000 0.180 97 N C 1.676 177.055 175.510 -0.219 0.000 1.028 97 N CA 1.152 54.117 53.050 -0.142 0.000 0.893 97 N CB -0.194 38.170 38.487 -0.206 0.000 0.967 97 N HN 0.469 nan 8.380 nan 0.000 0.440 98 F N 1.905 121.777 119.950 -0.131 0.000 2.293 98 F HA -0.012 4.519 4.527 0.007 0.000 0.300 98 F C 2.313 178.031 175.800 -0.137 0.000 1.086 98 F CA 0.826 58.740 58.000 -0.142 0.000 1.375 98 F CB -0.082 38.816 39.000 -0.169 0.000 1.045 98 F HN -0.086 nan 8.300 nan 0.000 0.516 99 K N 0.335 120.752 120.400 0.029 0.000 2.097 99 K HA -0.119 4.206 4.320 0.009 0.000 0.206 99 K C 1.975 178.521 176.600 -0.089 0.000 1.049 99 K CA 1.228 57.494 56.287 -0.035 0.000 0.933 99 K CB -0.364 32.093 32.500 -0.072 0.000 0.717 99 K HN 0.297 nan 8.250 nan 0.000 0.442 100 L N 0.844 121.953 121.223 -0.190 0.000 2.056 100 L HA -0.136 4.209 4.340 0.009 0.000 0.207 100 L C 2.440 179.243 176.870 -0.111 0.000 1.078 100 L CA 0.810 55.467 54.840 -0.304 0.000 0.749 100 L CB -0.422 41.336 42.059 -0.501 0.000 0.901 100 L HN 0.220 nan 8.230 nan 0.000 0.433 101 L N -0.641 120.488 121.223 -0.157 0.000 2.093 101 L HA -0.160 4.185 4.340 0.009 0.000 0.208 101 L C 2.641 179.456 176.870 -0.092 0.000 1.085 101 L CA 1.180 55.900 54.840 -0.201 0.000 0.755 101 L CB -0.065 41.790 42.059 -0.340 0.000 0.904 101 L HN 0.269 nan 8.230 nan 0.000 0.435 102 S N -1.161 114.523 115.700 -0.027 0.000 2.359 102 S HA -0.270 4.205 4.470 0.009 0.000 0.224 102 S C 1.823 176.474 174.600 0.084 0.000 1.035 102 S CA 1.306 59.523 58.200 0.030 0.000 1.018 102 S CB -0.569 62.655 63.200 0.041 0.000 0.876 102 S HN 0.606 nan 8.310 nan 0.000 0.448 103 H N 0.241 119.316 119.070 0.010 0.000 2.319 103 H HA -0.150 4.410 4.556 0.007 0.000 0.299 103 H C 2.060 177.420 175.328 0.052 0.000 1.092 103 H CA 1.874 57.956 56.048 0.057 0.000 1.302 103 H CB -0.358 29.445 29.762 0.068 0.000 1.373 103 H HN 0.404 nan 8.280 nan 0.000 0.497 104 C N 0.794 120.046 119.300 -0.080 0.000 2.422 104 C HA -0.110 4.356 4.460 0.009 0.000 0.279 104 C C 2.903 177.811 174.990 -0.136 0.000 1.305 104 C CA 0.136 59.064 59.018 -0.150 0.000 1.757 104 C CB -1.107 26.594 27.740 -0.065 0.000 1.962 104 C HN 0.504 nan 8.230 nan 0.000 0.499 105 L N 0.564 121.746 121.223 -0.069 0.000 1.989 105 L HA -0.112 4.234 4.340 0.009 0.000 0.211 105 L C 2.395 179.252 176.870 -0.021 0.000 1.071 105 L CA 1.803 56.645 54.840 0.003 0.000 0.749 105 L CB -1.309 40.794 42.059 0.073 0.000 0.890 105 L HN 0.326 nan 8.230 nan 0.000 0.431 106 L N -1.816 119.391 121.223 -0.025 0.000 2.017 106 L HA -0.228 4.117 4.340 0.009 0.000 0.208 106 L C 2.465 179.145 176.870 -0.317 0.000 1.073 106 L CA 0.822 55.630 54.840 -0.054 0.000 0.745 106 L CB -0.640 41.471 42.059 0.087 0.000 0.894 106 L HN 0.070 nan 8.230 nan 0.000 0.432 107 V N -0.467 119.244 119.914 -0.339 0.000 2.392 107 V HA -0.316 3.809 4.120 0.009 0.000 0.249 107 V C 2.534 178.419 176.094 -0.348 0.000 1.059 107 V CA 2.405 64.481 62.300 -0.374 0.000 1.051 107 V CB -0.812 30.792 31.823 -0.365 0.000 0.658 107 V HN 0.503 nan 8.190 nan 0.000 0.455 108 T N 0.277 114.676 114.554 -0.259 0.000 2.777 108 T HA -0.063 4.293 4.350 0.009 0.000 0.266 108 T C 1.862 176.387 174.700 -0.292 0.000 1.040 108 T CA 1.406 63.383 62.100 -0.203 0.000 1.141 108 T CB -0.251 68.554 68.868 -0.106 0.000 0.868 108 T HN 0.322 nan 8.240 nan 0.000 0.444 109 L N 0.895 121.933 121.223 -0.310 0.000 2.046 109 L HA -0.052 4.293 4.340 0.009 0.000 0.208 109 L C 3.068 179.617 176.870 -0.535 0.000 1.077 109 L CA 1.150 55.791 54.840 -0.332 0.000 0.747 109 L CB -0.740 41.252 42.059 -0.111 0.000 0.896 109 L HN 0.220 nan 8.230 nan 0.000 0.432 110 A N 0.299 122.540 122.820 -0.966 0.000 1.908 110 A HA -0.196 4.129 4.320 0.009 0.000 0.218 110 A C 2.505 179.800 177.584 -0.481 0.000 1.181 110 A CA 1.870 53.289 52.037 -1.030 0.000 0.627 110 A CB -0.740 17.629 19.000 -1.053 0.000 0.818 110 A HN 0.403 nan 8.150 nan 0.000 0.445 111 A N -2.234 120.327 122.820 -0.432 0.000 2.067 111 A HA -0.105 4.220 4.320 0.009 0.000 0.219 111 A C 1.912 179.212 177.584 -0.473 0.000 1.158 111 A CA 1.437 53.231 52.037 -0.404 0.000 0.661 111 A CB -0.573 18.169 19.000 -0.431 0.000 0.801 111 A HN 0.681 nan 8.150 nan 0.000 0.452 112 H N -1.907 116.946 119.070 -0.362 0.000 2.885 112 H HA 0.342 4.904 4.556 0.009 0.000 0.260 112 H C -0.129 175.080 175.328 -0.198 0.000 0.985 112 H CA 0.219 56.070 56.048 -0.329 0.000 1.210 112 H CB 0.537 29.901 29.762 -0.664 0.000 1.466 112 H HN 0.269 nan 8.280 nan 0.000 0.493 113 L N 3.215 124.401 121.223 -0.063 0.000 2.679 113 L HA 0.185 4.531 4.340 0.009 0.000 0.238 113 L C -1.619 175.272 176.870 0.035 0.000 1.330 113 L CA -1.276 53.572 54.840 0.014 0.000 0.935 113 L CB 1.447 43.544 42.059 0.063 0.000 1.243 113 L HN -0.038 nan 8.230 nan 0.000 0.484 114 P HA -0.229 nan 4.420 nan 0.000 0.214 114 P C 1.468 178.810 177.300 0.069 0.000 1.163 114 P CA 1.625 64.744 63.100 0.030 0.000 0.889 114 P CB 0.471 32.169 31.700 -0.003 0.000 0.790 115 A N 0.003 122.856 122.820 0.055 0.000 1.933 115 A HA -0.189 4.137 4.320 0.009 0.000 0.218 115 A C 2.096 179.725 177.584 0.076 0.000 1.175 115 A CA 1.866 53.936 52.037 0.056 0.000 0.628 115 A CB -1.140 17.885 19.000 0.042 0.000 0.814 115 A HN 0.163 nan 8.150 nan 0.000 0.444 116 E N -1.600 118.660 120.200 0.100 0.000 2.299 116 E HA 0.095 4.450 4.350 0.009 0.000 0.193 116 E C 0.234 176.929 176.600 0.159 0.000 0.998 116 E CA 0.043 56.511 56.400 0.113 0.000 0.851 116 E CB -0.090 29.682 29.700 0.120 0.000 0.795 116 E HN 0.529 nan 8.360 nan 0.000 0.492 117 F N 2.694 122.654 119.950 0.017 0.000 2.659 117 F HA 0.090 4.620 4.527 0.004 0.000 0.360 117 F C 0.414 176.237 175.800 0.038 0.000 1.218 117 F CA -0.429 57.582 58.000 0.017 0.000 1.317 117 F CB -0.577 38.406 39.000 -0.028 0.000 1.697 117 F HN -0.184 nan 8.300 nan 0.000 0.637 118 T N 0.933 115.445 114.554 -0.070 0.000 2.788 118 T HA 0.245 4.600 4.350 0.009 0.000 0.287 118 T C -1.535 173.081 174.700 -0.140 0.000 1.007 118 T CA -1.551 60.511 62.100 -0.064 0.000 1.005 118 T CB 1.214 70.064 68.868 -0.030 0.000 1.012 118 T HN 0.118 nan 8.240 nan 0.000 0.530 119 P HA -0.070 nan 4.420 nan 0.000 0.216 119 P C 1.658 178.894 177.300 -0.106 0.000 1.153 119 P CA 1.663 64.718 63.100 -0.075 0.000 0.858 119 P CB -0.315 31.359 31.700 -0.043 0.000 0.789 120 A N -0.951 121.822 122.820 -0.079 0.000 1.930 120 A HA -0.121 4.204 4.320 0.009 0.000 0.217 120 A C 2.317 179.858 177.584 -0.072 0.000 1.175 120 A CA 1.545 53.541 52.037 -0.067 0.000 0.627 120 A CB -1.552 17.423 19.000 -0.042 0.000 0.815 120 A HN 0.045 nan 8.150 nan 0.000 0.443 121 V N -0.706 119.149 119.914 -0.098 0.000 2.453 121 V HA -0.236 3.890 4.120 0.009 0.000 0.247 121 V C 2.356 178.372 176.094 -0.130 0.000 1.048 121 V CA 2.030 64.277 62.300 -0.088 0.000 1.049 121 V CB -0.942 30.841 31.823 -0.067 0.000 0.672 121 V HN 0.861 nan 8.190 nan 0.000 0.457 122 H N 0.344 119.114 119.070 -0.501 0.000 2.352 122 H HA -0.201 4.362 4.556 0.010 0.000 0.299 122 H C 2.235 177.458 175.328 -0.175 0.000 1.097 122 H CA 1.492 57.196 56.048 -0.573 0.000 1.311 122 H CB 0.130 29.429 29.762 -0.773 0.000 1.377 122 H HN 0.423 nan 8.280 nan 0.000 0.504 123 A N 0.090 122.865 122.820 -0.075 0.000 1.902 123 A HA -0.151 4.174 4.320 0.009 0.000 0.217 123 A C 2.584 180.173 177.584 0.008 0.000 1.181 123 A CA 1.667 53.658 52.037 -0.076 0.000 0.623 123 A CB -0.674 18.266 19.000 -0.100 0.000 0.818 123 A HN 0.495 nan 8.150 nan 0.000 0.443 124 S N -0.133 115.575 115.700 0.013 0.000 2.382 124 S HA -0.067 4.408 4.470 0.009 0.000 0.228 124 S C 1.814 176.480 174.600 0.111 0.000 1.027 124 S CA 1.354 59.580 58.200 0.044 0.000 0.991 124 S CB -0.414 62.795 63.200 0.017 0.000 0.823 124 S HN 0.501 nan 8.310 nan 0.000 0.469 125 L N 1.063 122.370 121.223 0.141 0.000 2.056 125 L HA -0.138 4.207 4.340 0.009 0.000 0.207 125 L C 2.387 179.413 176.870 0.261 0.000 1.078 125 L CA 1.366 56.351 54.840 0.240 0.000 0.749 125 L CB -0.510 41.719 42.059 0.284 0.000 0.901 125 L HN 0.245 nan 8.230 nan 0.000 0.433 126 D N 0.137 120.668 120.400 0.219 0.000 2.144 126 D HA -0.186 4.459 4.640 0.009 0.000 0.199 126 D C 2.165 178.532 176.300 0.112 0.000 0.984 126 D CA 1.279 55.385 54.000 0.176 0.000 0.834 126 D CB 0.175 41.076 40.800 0.168 0.000 0.955 126 D HN 0.090 nan 8.370 nan 0.000 0.465 127 K N -0.864 119.596 120.400 0.101 0.000 2.057 127 K HA -0.132 4.193 4.320 0.009 0.000 0.207 127 K C 2.035 178.693 176.600 0.096 0.000 1.049 127 K CA 0.945 57.274 56.287 0.071 0.000 0.931 127 K CB -0.316 32.220 32.500 0.061 0.000 0.714 127 K HN 0.219 nan 8.250 nan 0.000 0.440 128 F N 1.661 121.607 119.950 -0.007 0.000 2.146 128 F HA -0.101 4.430 4.527 0.006 0.000 0.298 128 F C 1.635 177.410 175.800 -0.042 0.000 1.096 128 F CA 1.174 59.156 58.000 -0.030 0.000 1.275 128 F CB -0.142 38.837 39.000 -0.035 0.000 1.008 128 F HN -0.121 nan 8.300 nan 0.000 0.480 129 L N -0.044 121.102 121.223 -0.128 0.000 2.141 129 L HA -0.105 4.241 4.340 0.009 0.000 0.209 129 L C 2.765 179.509 176.870 -0.209 0.000 1.094 129 L CA 0.915 55.596 54.840 -0.265 0.000 0.763 129 L CB -1.131 40.902 42.059 -0.044 0.000 0.908 129 L HN 0.265 nan 8.230 nan 0.000 0.437 130 A N -0.459 122.290 122.820 -0.120 0.000 1.930 130 A HA -0.160 4.165 4.320 0.009 0.000 0.217 130 A C 2.510 179.993 177.584 -0.168 0.000 1.175 130 A CA 1.906 53.873 52.037 -0.116 0.000 0.627 130 A CB -0.465 18.497 19.000 -0.064 0.000 0.815 130 A HN 0.362 nan 8.150 nan 0.000 0.443 131 S N -0.306 115.288 115.700 -0.176 0.000 2.368 131 S HA -0.125 4.350 4.470 0.009 0.000 0.225 131 S C 1.897 176.339 174.600 -0.263 0.000 1.030 131 S CA 1.380 59.470 58.200 -0.183 0.000 0.999 131 S CB -0.506 62.618 63.200 -0.126 0.000 0.844 131 S HN 0.339 nan 8.310 nan 0.000 0.459 132 V N 1.905 121.579 119.914 -0.400 0.000 2.255 132 V HA -0.189 3.936 4.120 0.009 0.000 0.247 132 V C 2.469 178.362 176.094 -0.334 0.000 1.051 132 V CA 2.035 64.094 62.300 -0.401 0.000 1.018 132 V CB -1.022 30.477 31.823 -0.540 0.000 0.641 132 V HN 0.438 nan 8.190 nan 0.000 0.445 133 S N -0.414 115.096 115.700 -0.316 0.000 2.383 133 S HA -0.232 4.244 4.470 0.009 0.000 0.229 133 S C 2.048 176.354 174.600 -0.490 0.000 1.030 133 S CA 1.995 59.946 58.200 -0.416 0.000 1.002 133 S CB -0.481 62.560 63.200 -0.266 0.000 0.829 133 S HN 0.702 nan 8.310 nan 0.000 0.467 134 T N 1.941 116.293 114.554 -0.337 0.000 2.746 134 T HA -0.056 4.300 4.350 0.009 0.000 0.267 134 T C 1.919 176.456 174.700 -0.271 0.000 1.039 134 T CA 1.217 63.146 62.100 -0.285 0.000 1.142 134 T CB -0.382 68.371 68.868 -0.193 0.000 0.866 134 T HN 0.204 nan 8.240 nan 0.000 0.444 135 V N 1.461 121.229 119.914 -0.243 0.000 2.407 135 V HA -0.068 4.058 4.120 0.009 0.000 0.248 135 V C 2.378 178.337 176.094 -0.225 0.000 1.055 135 V CA 1.332 63.516 62.300 -0.194 0.000 1.049 135 V CB -0.596 31.133 31.823 -0.156 0.000 0.662 135 V HN 0.461 nan 8.190 nan 0.000 0.455 136 L N 0.528 121.546 121.223 -0.342 0.000 2.291 136 L HA -0.072 4.274 4.340 0.009 0.000 0.214 136 L C 2.195 178.834 176.870 -0.385 0.000 1.120 136 L CA 1.728 56.344 54.840 -0.373 0.000 0.799 136 L CB -0.634 41.115 42.059 -0.517 0.000 0.925 136 L HN 0.568 nan 8.230 nan 0.000 0.446 137 T N -5.414 108.813 114.554 -0.545 0.000 3.092 137 T HA 0.043 4.398 4.350 0.009 0.000 0.258 137 T C 1.675 176.200 174.700 -0.291 0.000 1.031 137 T CA 0.368 62.070 62.100 -0.663 0.000 0.925 137 T CB 0.153 68.425 68.868 -0.993 0.000 1.036 137 T HN 0.274 nan 8.240 nan 0.000 0.544 138 S N 1.707 117.309 115.700 -0.165 0.000 2.447 138 S HA 0.047 4.522 4.470 0.009 0.000 0.233 138 S C 1.540 176.142 174.600 0.002 0.000 1.006 138 S CA 0.098 58.245 58.200 -0.087 0.000 0.957 138 S CB -0.287 62.865 63.200 -0.081 0.000 0.773 138 S HN 0.303 nan 8.310 nan 0.000 0.507 139 K N 0.078 120.514 120.400 0.060 0.000 2.440 139 K HA 0.263 4.589 4.320 0.009 0.000 0.206 139 K C 0.149 176.791 176.600 0.070 0.000 1.025 139 K CA -0.146 56.183 56.287 0.071 0.000 1.135 139 K CB -0.242 32.294 32.500 0.061 0.000 0.856 139 K HN 0.380 nan 8.250 nan 0.000 0.502 140 Y N 1.995 122.226 120.300 -0.115 0.000 2.352 140 Y HA -0.144 4.412 4.550 0.011 0.000 0.292 140 Y C 1.188 177.066 175.900 -0.036 0.000 1.136 140 Y CA 0.870 58.904 58.100 -0.111 0.000 1.227 140 Y CB 0.235 38.649 38.460 -0.076 0.000 0.991 140 Y HN 0.154 nan 8.280 nan 0.000 0.545 141 R N 0.000 120.584 120.500 0.140 0.000 2.786 141 R HA 0.000 4.345 4.340 0.009 0.000 0.208 141 R CA 0.000 56.158 56.100 0.096 0.000 0.921 141 R CB 0.000 30.351 30.300 0.084 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535