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 1ku9_1_A DATA FIRST_RESID 2 DATA SEQUENCE IIXEEAKKLI IELFSELAKI HGLNKSVGAV YAILYLSDKP LTISDIXEEL DATA SEQUENCE KISKGNVSXS LKKLEELGFV RKVWIKGERK NYYEAVDGFS SIKDIAKRKH DATA SEQUENCE DLIAKTYEDL KKLEEKCNEE EKEFIKQKIK GIERXKKISE KILEALNDLD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.125 176.117 0.013 0.000 1.063 2 I CA 0.000 61.306 61.300 0.011 0.000 1.566 2 I CB 0.000 38.006 38.000 0.009 0.000 1.214 6 E N 1.220 121.433 120.200 0.022 0.000 2.051 6 E HA 0.044 4.357 4.350 -0.063 0.000 0.192 6 E C 1.803 178.419 176.600 0.027 0.000 0.991 6 E CA 2.300 58.712 56.400 0.021 0.000 0.799 6 E CB -0.488 29.222 29.700 0.017 0.000 0.748 6 E HN 0.287 nan 8.360 nan 0.000 0.449 7 A N 1.216 124.055 122.820 0.031 0.000 1.898 7 A HA -0.189 4.094 4.320 -0.063 0.000 0.216 7 A C 2.199 179.817 177.584 0.057 0.000 1.181 7 A CA 1.872 53.934 52.037 0.041 0.000 0.620 7 A CB -0.697 18.329 19.000 0.044 0.000 0.819 7 A HN 0.322 nan 8.150 nan 0.000 0.442 8 K N 0.085 120.519 120.400 0.056 0.000 2.015 8 K HA -0.260 4.022 4.320 -0.063 0.000 0.216 8 K C 2.124 178.768 176.600 0.072 0.000 1.052 8 K CA 2.132 58.462 56.287 0.071 0.000 0.937 8 K CB -0.296 32.236 32.500 0.052 0.000 0.719 8 K HN 0.389 nan 8.250 nan 0.000 0.446 9 K N 0.568 120.998 120.400 0.050 0.000 2.281 9 K HA -0.135 4.147 4.320 -0.063 0.000 0.203 9 K C 2.118 178.739 176.600 0.035 0.000 1.046 9 K CA 1.051 57.362 56.287 0.041 0.000 0.938 9 K CB -0.003 32.514 32.500 0.028 0.000 0.737 9 K HN 0.214 nan 8.250 nan 0.000 0.458 10 L N 0.317 121.560 121.223 0.034 0.000 2.034 10 L HA -0.127 4.175 4.340 -0.063 0.000 0.203 10 L C 2.301 179.174 176.870 0.004 0.000 1.074 10 L CA 0.999 55.847 54.840 0.013 0.000 0.748 10 L CB -0.332 41.735 42.059 0.013 0.000 0.905 10 L HN 0.148 nan 8.230 nan 0.000 0.439 11 I N -0.080 120.517 120.570 0.046 0.000 2.264 11 I HA -0.338 3.794 4.170 -0.063 0.000 0.248 11 I C 2.448 178.647 176.117 0.137 0.000 1.111 11 I CA 1.539 62.878 61.300 0.066 0.000 1.382 11 I CB -0.245 37.901 38.000 0.244 0.000 1.060 11 I HN 0.256 nan 8.210 nan 0.000 0.418 12 I N 0.471 121.134 120.570 0.154 0.000 2.252 12 I HA -0.258 3.874 4.170 -0.063 0.000 0.245 12 I C 2.593 178.769 176.117 0.099 0.000 1.102 12 I CA 1.249 62.648 61.300 0.165 0.000 1.385 12 I CB -0.236 37.828 38.000 0.106 0.000 1.064 12 I HN 0.199 nan 8.210 nan 0.000 0.414 13 E N 1.064 121.287 120.200 0.038 0.000 2.204 13 E HA -0.208 4.104 4.350 -0.063 0.000 0.194 13 E C 1.892 178.465 176.600 -0.045 0.000 0.989 13 E CA 0.962 57.364 56.400 0.003 0.000 0.824 13 E CB -0.188 29.510 29.700 -0.004 0.000 0.756 13 E HN 0.307 nan 8.360 nan 0.000 0.477 14 L N -0.590 120.562 121.223 -0.118 0.000 2.044 14 L HA -0.004 4.298 4.340 -0.063 0.000 0.205 14 L C 1.790 178.483 176.870 -0.295 0.000 1.075 14 L CA 1.665 56.348 54.840 -0.262 0.000 0.747 14 L CB -0.628 41.163 42.059 -0.446 0.000 0.903 14 L HN 0.094 nan 8.230 nan 0.000 0.435 15 F N -0.726 119.191 119.950 -0.055 0.000 2.407 15 F HA -0.032 4.459 4.527 -0.060 0.000 0.299 15 F C 2.574 178.329 175.800 -0.075 0.000 1.097 15 F CA 1.057 59.009 58.000 -0.081 0.000 1.422 15 F CB -0.988 37.985 39.000 -0.046 0.000 1.067 15 F HN 0.025 nan 8.300 nan 0.000 0.539 16 S N -0.378 115.384 115.700 0.103 0.000 2.383 16 S HA -0.134 4.299 4.470 -0.063 0.000 0.227 16 S C 1.929 176.538 174.600 0.014 0.000 1.026 16 S CA 1.089 59.318 58.200 0.049 0.000 0.981 16 S CB -0.162 63.059 63.200 0.034 0.000 0.818 16 S HN 0.324 nan 8.310 nan 0.000 0.472 17 E N 1.055 121.252 120.200 -0.004 0.000 2.274 17 E HA 0.060 4.372 4.350 -0.063 0.000 0.194 17 E C 1.717 178.311 176.600 -0.009 0.000 0.996 17 E CA 0.468 56.860 56.400 -0.013 0.000 0.840 17 E CB -0.177 29.506 29.700 -0.029 0.000 0.772 17 E HN 0.488 nan 8.360 nan 0.000 0.491 18 L N -0.090 121.118 121.223 -0.025 0.000 2.509 18 L HA 0.107 4.410 4.340 -0.063 0.000 0.222 18 L C 2.181 179.025 176.870 -0.043 0.000 1.123 18 L CA 0.411 55.234 54.840 -0.028 0.000 0.856 18 L CB -0.134 41.868 42.059 -0.095 0.000 0.985 18 L HN -0.002 nan 8.230 nan 0.000 0.456 19 A N -0.226 122.567 122.820 -0.045 0.000 1.984 19 A HA -0.069 4.213 4.320 -0.063 0.000 0.214 19 A C 2.263 179.851 177.584 0.006 0.000 1.173 19 A CA 0.678 52.681 52.037 -0.056 0.000 0.673 19 A CB -0.039 18.920 19.000 -0.069 0.000 0.830 19 A HN 0.179 nan 8.150 nan 0.000 0.453 20 K N -0.485 119.922 120.400 0.013 0.000 2.366 20 K HA 0.222 4.504 4.320 -0.063 0.000 0.198 20 K C 1.357 177.973 176.600 0.028 0.000 1.044 20 K CA 0.516 56.811 56.287 0.015 0.000 0.973 20 K CB -0.087 32.416 32.500 0.006 0.000 0.767 20 K HN 0.501 nan 8.250 nan 0.000 0.475 21 I N -0.409 120.196 120.570 0.059 0.000 2.703 21 I HA -0.118 4.014 4.170 -0.063 0.000 0.259 21 I C 0.757 176.900 176.117 0.044 0.000 1.151 21 I CA 0.685 62.017 61.300 0.053 0.000 1.470 21 I CB 0.113 38.158 38.000 0.075 0.000 1.112 21 I HN 0.141 nan 8.210 nan 0.000 0.437 22 H N 0.675 119.718 119.070 -0.045 0.000 2.567 22 H HA 0.229 4.748 4.556 -0.062 0.000 0.294 22 H C 1.376 176.679 175.328 -0.041 0.000 1.050 22 H CA 0.290 56.311 56.048 -0.046 0.000 1.168 22 H CB -0.270 29.451 29.762 -0.068 0.000 1.422 22 H HN 0.335 nan 8.280 nan 0.000 0.562 23 G N 0.268 109.096 108.800 0.047 0.000 2.166 23 G HA2 -0.298 3.624 3.960 -0.063 0.000 0.260 23 G HA3 -0.298 3.624 3.960 -0.063 0.000 0.260 23 G C 0.159 175.067 174.900 0.014 0.000 0.986 23 G CA 0.467 45.578 45.100 0.017 0.000 0.683 23 G HN 0.348 nan 8.290 nan 0.000 0.527 24 L N -0.491 120.742 121.223 0.016 0.000 2.400 24 L HA 0.430 4.732 4.340 -0.063 0.000 0.264 24 L C 0.999 177.861 176.870 -0.013 0.000 1.061 24 L CA -1.162 53.673 54.840 -0.008 0.000 0.799 24 L CB 0.511 42.550 42.059 -0.034 0.000 1.240 24 L HN 0.067 nan 8.230 nan 0.000 0.461 25 N N 0.884 119.572 118.700 -0.020 0.000 2.508 25 N HA -0.013 4.689 4.740 -0.063 0.000 0.264 25 N C 0.753 176.253 175.510 -0.017 0.000 1.216 25 N CA -0.046 52.994 53.050 -0.016 0.000 0.943 25 N CB 1.299 39.775 38.487 -0.018 0.000 1.113 25 N HN 0.589 nan 8.380 nan 0.000 0.447 26 K N 0.706 121.101 120.400 -0.009 0.000 2.152 26 K HA -0.105 4.177 4.320 -0.063 0.000 0.206 26 K C 1.597 178.197 176.600 -0.000 0.000 1.048 26 K CA 1.189 57.475 56.287 -0.002 0.000 0.933 26 K CB -0.106 32.395 32.500 0.002 0.000 0.721 26 K HN 0.249 nan 8.250 nan 0.000 0.447 27 S N 1.472 117.168 115.700 -0.007 0.000 2.351 27 S HA -0.123 4.310 4.470 -0.063 0.000 0.220 27 S C 2.094 176.684 174.600 -0.016 0.000 1.035 27 S CA 1.526 59.721 58.200 -0.009 0.000 1.031 27 S CB -0.478 62.712 63.200 -0.016 0.000 0.928 27 S HN 0.180 nan 8.310 nan 0.000 0.433 28 V N 1.441 121.335 119.914 -0.033 0.000 2.511 28 V HA -0.253 3.830 4.120 -0.063 0.000 0.257 28 V C 2.295 178.349 176.094 -0.066 0.000 1.088 28 V CA 1.994 64.260 62.300 -0.057 0.000 1.098 28 V CB -1.320 30.459 31.823 -0.074 0.000 0.674 28 V HN 0.629 nan 8.190 nan 0.000 0.470 29 G N -1.512 107.269 108.800 -0.031 0.000 2.608 29 G HA2 0.132 4.054 3.960 -0.063 0.000 0.210 29 G HA3 0.132 4.054 3.960 -0.063 0.000 0.210 29 G C 1.678 176.634 174.900 0.094 0.000 1.139 29 G CA 0.710 45.819 45.100 0.014 0.000 0.812 29 G HN 0.571 nan 8.290 nan 0.000 0.529 30 A N 0.713 123.573 122.820 0.066 0.000 1.877 30 A HA 0.060 4.342 4.320 -0.063 0.000 0.216 30 A C 2.563 180.178 177.584 0.051 0.000 1.186 30 A CA 1.841 53.923 52.037 0.075 0.000 0.620 30 A CB -0.768 18.258 19.000 0.043 0.000 0.822 30 A HN 0.230 nan 8.150 nan 0.000 0.443 31 V N -1.337 118.590 119.914 0.021 0.000 2.282 31 V HA -0.322 3.760 4.120 -0.063 0.000 0.249 31 V C 2.394 178.491 176.094 0.005 0.000 1.057 31 V CA 2.319 64.621 62.300 0.003 0.000 1.032 31 V CB -1.115 30.695 31.823 -0.022 0.000 0.645 31 V HN 0.700 nan 8.190 nan 0.000 0.447 32 Y N 1.294 121.502 120.300 -0.153 0.000 2.224 32 Y HA -0.194 4.318 4.550 -0.063 0.000 0.289 32 Y C 2.356 178.094 175.900 -0.269 0.000 1.146 32 Y CA 1.232 59.180 58.100 -0.253 0.000 1.182 32 Y CB -0.494 37.692 38.460 -0.456 0.000 0.983 32 Y HN 0.166 nan 8.280 nan 0.000 0.524 33 A N -0.278 122.444 122.820 -0.163 0.000 2.015 33 A HA -0.104 4.179 4.320 -0.063 0.000 0.219 33 A C 2.036 179.654 177.584 0.057 0.000 1.163 33 A CA 1.542 53.584 52.037 0.009 0.000 0.646 33 A CB -0.729 18.456 19.000 0.309 0.000 0.806 33 A HN 0.447 nan 8.150 nan 0.000 0.448 34 I N -0.112 120.459 120.570 0.002 0.000 2.277 34 I HA -0.131 4.002 4.170 -0.063 0.000 0.243 34 I C 2.366 178.463 176.117 -0.032 0.000 1.094 34 I CA 1.043 62.346 61.300 0.005 0.000 1.393 34 I CB -1.381 36.623 38.000 0.007 0.000 1.078 34 I HN 0.281 nan 8.210 nan 0.000 0.417 35 L N -0.828 120.348 121.223 -0.077 0.000 2.156 35 L HA -0.217 4.086 4.340 -0.063 0.000 0.208 35 L C 2.671 179.434 176.870 -0.178 0.000 1.095 35 L CA 1.108 55.891 54.840 -0.097 0.000 0.770 35 L CB -0.836 41.173 42.059 -0.082 0.000 0.914 35 L HN 0.188 nan 8.230 nan 0.000 0.439 36 Y N 0.998 121.038 120.300 -0.433 0.000 2.200 36 Y HA -0.149 4.363 4.550 -0.063 0.000 0.290 36 Y C 2.202 177.991 175.900 -0.186 0.000 1.137 36 Y CA 1.418 59.234 58.100 -0.473 0.000 1.163 36 Y CB -0.056 37.966 38.460 -0.730 0.000 0.988 36 Y HN -0.005 nan 8.280 nan 0.000 0.518 37 L N -0.641 120.506 121.223 -0.127 0.000 2.418 37 L HA 0.033 4.336 4.340 -0.063 0.000 0.218 37 L C 1.296 178.102 176.870 -0.106 0.000 1.125 37 L CA 0.264 55.031 54.840 -0.121 0.000 0.835 37 L CB -0.329 41.750 42.059 0.034 0.000 0.953 37 L HN 0.043 nan 8.230 nan 0.000 0.454 38 S N 0.017 115.663 115.700 -0.090 0.000 2.617 38 S HA 0.025 4.458 4.470 -0.063 0.000 0.269 38 S C 0.844 175.404 174.600 -0.068 0.000 1.292 38 S CA -0.581 57.587 58.200 -0.054 0.000 1.010 38 S CB 0.784 63.972 63.200 -0.021 0.000 0.944 38 S HN 0.412 nan 8.310 nan 0.000 0.536 39 D N 1.371 121.748 120.400 -0.039 0.000 2.407 39 D HA 0.106 4.709 4.640 -0.063 0.000 0.208 39 D C 0.080 176.370 176.300 -0.016 0.000 1.083 39 D CA -0.025 53.953 54.000 -0.036 0.000 0.844 39 D CB 0.208 40.991 40.800 -0.028 0.000 0.967 39 D HN 0.596 nan 8.370 nan 0.000 0.506 40 K N 0.365 120.767 120.400 0.003 0.000 2.443 40 K HA 0.634 4.917 4.320 -0.063 0.000 0.251 40 K C -3.300 173.336 176.600 0.060 0.000 0.972 40 K CA -2.004 54.298 56.287 0.025 0.000 0.833 40 K CB 1.859 34.379 32.500 0.033 0.000 1.317 40 K HN -0.355 nan 8.250 nan 0.000 0.441 41 P HA 0.135 nan 4.420 nan 0.000 0.271 41 P C -0.901 176.553 177.300 0.256 0.000 1.218 41 P CA -0.190 63.008 63.100 0.164 0.000 0.780 41 P CB 0.498 32.297 31.700 0.166 0.000 0.901 42 L N 0.834 122.182 121.223 0.208 0.000 2.271 42 L HA 0.673 4.975 4.340 -0.063 0.000 0.265 42 L C 0.891 177.746 176.870 -0.025 0.000 1.013 42 L CA -0.800 54.113 54.840 0.122 0.000 0.820 42 L CB 1.834 43.943 42.059 0.083 0.000 1.352 42 L HN 0.345 nan 8.230 nan 0.000 0.443 43 T N -3.480 110.963 114.554 -0.186 0.000 2.948 43 T HA 0.474 4.787 4.350 -0.063 0.000 0.285 43 T C 1.163 175.865 174.700 0.003 0.000 1.019 43 T CA -0.717 61.209 62.100 -0.290 0.000 1.013 43 T CB 1.317 69.909 68.868 -0.460 0.000 1.117 43 T HN 0.436 nan 8.240 nan 0.000 0.533 44 I N 1.233 121.855 120.570 0.086 0.000 2.127 44 I HA -0.241 3.892 4.170 -0.063 0.000 0.241 44 I C 3.069 179.182 176.117 -0.005 0.000 1.075 44 I CA 2.106 63.433 61.300 0.045 0.000 1.334 44 I CB -0.571 37.456 38.000 0.046 0.000 1.040 44 I HN 0.928 nan 8.210 nan 0.000 0.405 45 S N 0.366 116.053 115.700 -0.022 0.000 2.374 45 S HA -0.272 4.160 4.470 -0.063 0.000 0.227 45 S C 1.702 176.291 174.600 -0.018 0.000 1.037 45 S CA 1.719 59.906 58.200 -0.023 0.000 1.024 45 S CB -0.584 62.599 63.200 -0.028 0.000 0.861 45 S HN 0.387 nan 8.310 nan 0.000 0.456 46 D N 1.838 122.222 120.400 -0.026 0.000 2.104 46 D HA 0.062 4.664 4.640 -0.063 0.000 0.194 46 D C 1.172 177.473 176.300 0.002 0.000 0.994 46 D CA 0.888 54.884 54.000 -0.008 0.000 0.830 46 D CB -0.434 40.364 40.800 -0.003 0.000 0.959 46 D HN 0.481 nan 8.370 nan 0.000 0.452 50 E N 0.754 120.958 120.200 0.008 0.000 2.150 50 E HA -0.038 4.275 4.350 -0.063 0.000 0.193 50 E C 1.610 178.218 176.600 0.014 0.000 0.985 50 E CA 1.031 57.438 56.400 0.013 0.000 0.814 50 E CB 0.453 30.162 29.700 0.014 0.000 0.752 50 E HN 0.323 nan 8.360 nan 0.000 0.466 51 L N -0.538 120.691 121.223 0.010 0.000 2.966 51 L HA 0.177 4.479 4.340 -0.063 0.000 0.262 51 L C -0.221 176.653 176.870 0.007 0.000 1.165 51 L CA -0.220 54.626 54.840 0.011 0.000 0.978 51 L CB 0.374 42.439 42.059 0.009 0.000 1.337 51 L HN -0.160 nan 8.230 nan 0.000 0.563 52 K N 2.614 123.017 120.400 0.004 0.000 4.405 52 K HA -0.171 4.112 4.320 -0.063 0.000 0.287 52 K C -0.575 176.026 176.600 0.000 0.000 0.905 52 K CA 0.643 56.931 56.287 0.002 0.000 0.867 52 K CB -1.575 30.927 32.500 0.004 0.000 1.652 52 K HN 0.514 nan 8.250 nan 0.000 0.435 53 I N -3.316 117.252 120.570 -0.003 0.000 3.191 53 I HA 0.484 4.616 4.170 -0.063 0.000 0.313 53 I C 0.493 176.605 176.117 -0.008 0.000 1.193 53 I CA -1.296 60.001 61.300 -0.005 0.000 0.968 53 I CB 2.040 40.036 38.000 -0.007 0.000 1.262 53 I HN 0.186 nan 8.210 nan 0.000 0.456 54 S N 1.074 116.769 115.700 -0.009 0.000 2.589 54 S HA 0.113 4.545 4.470 -0.063 0.000 0.265 54 S C 0.758 175.350 174.600 -0.013 0.000 1.342 54 S CA -0.273 57.921 58.200 -0.009 0.000 1.005 54 S CB 1.083 64.278 63.200 -0.008 0.000 0.909 54 S HN 0.915 nan 8.310 nan 0.000 0.555 55 K N 0.747 121.140 120.400 -0.011 0.000 2.515 55 K HA -0.008 4.274 4.320 -0.063 0.000 0.196 55 K C 1.563 178.152 176.600 -0.017 0.000 1.038 55 K CA 0.977 57.256 56.287 -0.013 0.000 0.967 55 K CB -0.869 31.627 32.500 -0.007 0.000 0.780 55 K HN 0.831 nan 8.250 nan 0.000 0.483 56 G N 0.154 108.945 108.800 -0.016 0.000 2.576 56 G HA2 -0.156 3.766 3.960 -0.063 0.000 0.210 56 G HA3 -0.156 3.766 3.960 -0.063 0.000 0.210 56 G C 1.161 176.047 174.900 -0.024 0.000 1.143 56 G CA 0.021 45.111 45.100 -0.017 0.000 0.819 56 G HN 0.364 nan 8.290 nan 0.000 0.534 57 N N 0.022 118.709 118.700 -0.022 0.000 2.223 57 N HA -0.112 4.591 4.740 -0.063 0.000 0.185 57 N C 2.175 177.661 175.510 -0.039 0.000 1.016 57 N CA 1.027 54.062 53.050 -0.025 0.000 0.863 57 N CB 0.072 38.547 38.487 -0.019 0.000 0.983 57 N HN 0.149 nan 8.380 nan 0.000 0.429 58 V N 0.139 120.026 119.914 -0.045 0.000 2.323 58 V HA -0.085 3.998 4.120 -0.063 0.000 0.244 58 V C 1.325 177.357 176.094 -0.102 0.000 1.041 58 V CA 0.923 63.180 62.300 -0.071 0.000 1.025 58 V CB -0.494 31.289 31.823 -0.067 0.000 0.656 58 V HN 0.183 nan 8.190 nan 0.000 0.451 62 L N 1.919 123.060 121.223 -0.136 0.000 2.179 62 L HA 0.162 4.464 4.340 -0.063 0.000 0.208 62 L C 2.045 178.842 176.870 -0.122 0.000 1.096 62 L CA 1.124 55.844 54.840 -0.200 0.000 0.779 62 L CB -0.268 41.513 42.059 -0.463 0.000 0.922 62 L HN 0.212 nan 8.230 nan 0.000 0.443 63 K N -0.043 120.308 120.400 -0.082 0.000 2.097 63 K HA -0.188 4.095 4.320 -0.063 0.000 0.205 63 K C 2.067 178.661 176.600 -0.011 0.000 1.050 63 K CA 0.913 57.183 56.287 -0.027 0.000 0.938 63 K CB -0.001 32.490 32.500 -0.015 0.000 0.718 63 K HN -0.045 nan 8.250 nan 0.000 0.442 64 K N 1.715 122.100 120.400 -0.024 0.000 2.057 64 K HA -0.035 4.248 4.320 -0.063 0.000 0.206 64 K C 1.791 178.388 176.600 -0.005 0.000 1.050 64 K CA 1.129 57.406 56.287 -0.017 0.000 0.935 64 K CB -0.263 32.217 32.500 -0.034 0.000 0.715 64 K HN 0.025 nan 8.250 nan 0.000 0.439 65 L N 0.608 121.824 121.223 -0.011 0.000 2.083 65 L HA -0.168 4.134 4.340 -0.063 0.000 0.209 65 L C 2.255 179.182 176.870 0.095 0.000 1.083 65 L CA 1.492 56.351 54.840 0.032 0.000 0.752 65 L CB -0.397 41.690 42.059 0.046 0.000 0.899 65 L HN 0.314 nan 8.230 nan 0.000 0.433 66 E N -0.073 120.166 120.200 0.065 0.000 2.047 66 E HA -0.221 4.091 4.350 -0.063 0.000 0.191 66 E C 1.990 178.625 176.600 0.058 0.000 0.987 66 E CA 0.992 57.436 56.400 0.074 0.000 0.799 66 E CB -0.041 29.702 29.700 0.072 0.000 0.752 66 E HN 0.486 nan 8.360 nan 0.000 0.449 67 E N 0.930 121.156 120.200 0.044 0.000 2.026 67 E HA -0.223 4.089 4.350 -0.063 0.000 0.206 67 E C 2.099 178.731 176.600 0.053 0.000 1.028 67 E CA 1.241 57.664 56.400 0.037 0.000 0.845 67 E CB -0.217 29.499 29.700 0.026 0.000 0.772 67 E HN 0.168 nan 8.360 nan 0.000 0.462 68 L N -0.268 121.005 121.223 0.082 0.000 2.447 68 L HA -0.090 4.213 4.340 -0.063 0.000 0.225 68 L C 1.249 178.222 176.870 0.171 0.000 1.148 68 L CA 0.597 55.529 54.840 0.154 0.000 0.808 68 L CB -0.586 41.584 42.059 0.186 0.000 0.928 68 L HN 0.450 nan 8.230 nan 0.000 0.448 69 G N -0.946 107.914 108.800 0.100 0.000 2.289 69 G HA2 -0.304 3.619 3.960 -0.063 0.000 0.280 69 G HA3 -0.304 3.619 3.960 -0.063 0.000 0.280 69 G C 0.191 174.997 174.900 -0.156 0.000 1.089 69 G CA 0.064 45.147 45.100 -0.028 0.000 0.939 69 G HN 0.326 nan 8.290 nan 0.000 0.499 70 F N -1.249 118.686 119.950 -0.024 0.000 2.746 70 F HA 0.409 4.898 4.527 -0.064 0.000 0.313 70 F C 1.070 176.976 175.800 0.176 0.000 1.095 70 F CA 0.046 58.068 58.000 0.036 0.000 1.224 70 F CB 1.053 39.936 39.000 -0.196 0.000 1.060 70 F HN 0.176 nan 8.300 nan 0.000 0.584 71 V N 0.605 120.678 119.914 0.265 0.000 2.962 71 V HA 0.609 4.692 4.120 -0.063 0.000 0.313 71 V C -0.790 175.392 176.094 0.148 0.000 1.099 71 V CA -1.045 61.381 62.300 0.209 0.000 0.971 71 V CB 2.608 34.556 31.823 0.208 0.000 1.028 71 V HN 0.147 nan 8.190 nan 0.000 0.430 72 R N 1.175 121.760 120.500 0.141 0.000 2.626 72 R HA 0.624 4.927 4.340 -0.063 0.000 0.274 72 R C -1.033 175.327 176.300 0.100 0.000 1.031 72 R CA -0.992 55.164 56.100 0.094 0.000 0.898 72 R CB 2.000 32.309 30.300 0.015 0.000 1.222 72 R HN 0.497 nan 8.270 nan 0.000 0.455 73 K N 1.217 121.653 120.400 0.059 0.000 2.380 73 K HA 0.261 4.544 4.320 -0.063 0.000 0.267 73 K C -0.636 175.867 176.600 -0.161 0.000 0.990 73 K CA -0.058 56.186 56.287 -0.072 0.000 0.946 73 K CB 1.017 33.482 32.500 -0.058 0.000 0.937 73 K HN 0.369 nan 8.250 nan 0.000 0.491 74 V N 2.516 122.344 119.914 -0.143 0.000 2.888 74 V HA 0.334 4.416 4.120 -0.063 0.000 0.309 74 V C -1.200 174.969 176.094 0.125 0.000 1.114 74 V CA -1.063 61.187 62.300 -0.083 0.000 0.940 74 V CB 1.636 33.451 31.823 -0.013 0.000 1.021 74 V HN 0.711 nan 8.190 nan 0.000 0.426 75 W N 3.587 124.839 121.300 -0.079 0.000 2.606 75 W HA 0.770 5.430 4.660 -0.001 0.000 0.332 75 W C -0.663 175.748 176.519 -0.180 0.000 1.052 75 W CA -1.405 55.884 57.345 -0.093 0.000 1.223 75 W CB 1.500 30.924 29.460 -0.059 0.000 1.383 75 W HN 0.277 nan 8.180 nan 0.000 0.524 76 I N 2.025 122.555 120.570 -0.066 0.000 2.493 76 I HA 0.209 4.341 4.170 -0.063 0.000 0.298 76 I C 0.407 176.455 176.117 -0.115 0.000 0.998 76 I CA -1.287 59.881 61.300 -0.219 0.000 1.137 76 I CB 1.412 39.071 38.000 -0.568 0.000 1.310 76 I HN 0.183 nan 8.210 nan 0.000 0.445 77 K N 3.853 124.203 120.400 -0.084 0.000 2.436 77 K HA 0.320 4.603 4.320 -0.063 0.000 0.275 77 K C 0.982 177.540 176.600 -0.071 0.000 0.999 77 K CA 0.916 57.168 56.287 -0.059 0.000 0.980 77 K CB 0.177 32.651 32.500 -0.042 0.000 0.919 77 K HN 0.877 nan 8.250 nan 0.000 0.484 78 G N 2.497 111.260 108.800 -0.062 0.000 2.225 78 G HA2 -0.271 3.651 3.960 -0.063 0.000 0.267 78 G HA3 -0.271 3.651 3.960 -0.063 0.000 0.267 78 G C -0.449 174.425 174.900 -0.043 0.000 1.024 78 G CA 0.638 45.708 45.100 -0.051 0.000 0.784 78 G HN 0.593 nan 8.290 nan 0.000 0.507 79 E N -0.855 119.313 120.200 -0.052 0.000 2.220 79 E HA 0.473 4.785 4.350 -0.063 0.000 0.256 79 E C 1.432 178.028 176.600 -0.007 0.000 0.881 79 E CA -0.690 55.714 56.400 0.006 0.000 0.766 79 E CB 0.503 30.229 29.700 0.042 0.000 1.187 79 E HN 0.382 nan 8.360 nan 0.000 0.419 80 R N 2.673 123.170 120.500 -0.006 0.000 2.152 80 R HA 0.021 4.323 4.340 -0.063 0.000 0.232 80 R C 0.260 176.545 176.300 -0.024 0.000 1.117 80 R CA 0.767 56.842 56.100 -0.042 0.000 0.981 80 R CB -0.015 30.266 30.300 -0.030 0.000 0.870 80 R HN 0.146 nan 8.270 nan 0.000 0.451 81 K N 0.815 121.246 120.400 0.052 0.000 2.273 81 K HA 0.162 4.444 4.320 -0.063 0.000 0.240 81 K C -0.227 176.434 176.600 0.100 0.000 1.056 81 K CA -0.689 55.624 56.287 0.043 0.000 0.910 81 K CB 0.296 32.781 32.500 -0.025 0.000 1.196 81 K HN -0.015 nan 8.250 nan 0.000 0.509 82 N N 0.157 118.865 118.700 0.013 0.000 2.361 82 N HA 0.303 5.005 4.740 -0.063 0.000 0.302 82 N C -1.437 173.901 175.510 -0.287 0.000 1.074 82 N CA -0.321 52.727 53.050 -0.003 0.000 0.850 82 N CB 0.979 39.422 38.487 -0.074 0.000 1.228 82 N HN 0.293 nan 8.380 nan 0.000 0.491 83 Y N 0.927 120.993 120.300 -0.390 0.000 2.485 83 Y HA 0.464 4.969 4.550 -0.074 0.000 0.345 83 Y C -0.548 174.961 175.900 -0.650 0.000 0.998 83 Y CA -0.578 57.300 58.100 -0.370 0.000 1.059 83 Y CB 1.148 39.544 38.460 -0.107 0.000 1.234 83 Y HN 0.379 nan 8.280 nan 0.000 0.461 84 Y N 0.100 120.491 120.300 0.151 0.000 2.536 84 Y HA 0.603 5.123 4.550 -0.051 0.000 0.347 84 Y C -0.642 175.302 175.900 0.073 0.000 1.000 84 Y CA -1.407 56.747 58.100 0.090 0.000 1.051 84 Y CB 2.251 40.741 38.460 0.050 0.000 1.259 84 Y HN 0.533 nan 8.280 nan 0.000 0.468 85 E N 0.437 120.749 120.200 0.186 0.000 2.335 85 E HA 0.774 5.086 4.350 -0.063 0.000 0.280 85 E C -1.633 175.015 176.600 0.081 0.000 0.918 85 E CA -1.351 55.106 56.400 0.095 0.000 0.765 85 E CB 1.721 31.454 29.700 0.054 0.000 1.218 85 E HN 0.712 nan 8.360 nan 0.000 0.425 86 A N 2.511 125.344 122.820 0.022 0.000 2.445 86 A HA 0.401 4.683 4.320 -0.063 0.000 0.242 86 A C 0.333 177.954 177.584 0.061 0.000 1.075 86 A CA -0.402 51.657 52.037 0.036 0.000 0.777 86 A CB 0.476 19.364 19.000 -0.187 0.000 1.013 86 A HN 0.438 nan 8.150 nan 0.000 0.493 87 V N 1.130 121.110 119.914 0.111 0.000 3.556 87 V HA 0.114 4.197 4.120 -0.063 0.000 0.292 87 V C 0.696 176.817 176.094 0.045 0.000 1.030 87 V CA -0.234 62.091 62.300 0.042 0.000 1.009 87 V CB 1.022 32.838 31.823 -0.011 0.000 1.242 87 V HN 0.981 nan 8.190 nan 0.000 0.431 88 D N 0.856 121.265 120.400 0.015 0.000 2.356 88 D HA 0.120 4.722 4.640 -0.063 0.000 0.272 88 D C 1.180 177.489 176.300 0.014 0.000 1.337 88 D CA 0.852 54.879 54.000 0.045 0.000 0.970 88 D CB 0.716 41.544 40.800 0.047 0.000 1.092 88 D HN 0.588 nan 8.370 nan 0.000 0.516 89 G N 3.736 112.557 108.800 0.034 0.000 2.875 89 G HA2 -0.371 3.551 3.960 -0.063 0.000 0.220 89 G HA3 -0.371 3.551 3.960 -0.063 0.000 0.220 89 G C 1.329 176.070 174.900 -0.265 0.000 1.293 89 G CA 1.083 46.111 45.100 -0.120 0.000 0.789 89 G HN 0.608 nan 8.290 nan 0.000 0.677 90 F N 1.540 121.584 119.950 0.156 0.000 2.287 90 F HA -0.084 4.406 4.527 -0.062 0.000 0.301 90 F C 3.055 178.872 175.800 0.028 0.000 1.069 90 F CA 1.355 59.413 58.000 0.098 0.000 1.372 90 F CB -0.580 38.480 39.000 0.100 0.000 1.056 90 F HN 0.280 nan 8.300 nan 0.000 0.523 91 S N 0.273 116.041 115.700 0.113 0.000 2.355 91 S HA -0.195 4.238 4.470 -0.063 0.000 0.222 91 S C 2.298 176.853 174.600 -0.076 0.000 1.031 91 S CA 1.395 59.614 58.200 0.032 0.000 0.993 91 S CB -0.841 62.367 63.200 0.012 0.000 0.859 91 S HN 0.421 nan 8.310 nan 0.000 0.453 92 S N 0.594 116.167 115.700 -0.211 0.000 2.500 92 S HA 0.097 4.529 4.470 -0.063 0.000 0.239 92 S C 1.640 175.992 174.600 -0.413 0.000 0.989 92 S CA 0.923 58.852 58.200 -0.452 0.000 0.951 92 S CB -0.721 61.928 63.200 -0.917 0.000 0.759 92 S HN 0.658 nan 8.310 nan 0.000 0.523 93 I N 0.096 120.567 120.570 -0.166 0.000 3.265 93 I HA 0.096 4.228 4.170 -0.063 0.000 0.282 93 I C 2.450 178.580 176.117 0.022 0.000 1.207 93 I CA 0.230 61.528 61.300 -0.003 0.000 1.449 93 I CB 0.014 38.084 38.000 0.116 0.000 1.121 93 I HN 0.214 nan 8.210 nan 0.000 0.442 94 K N 0.944 121.353 120.400 0.015 0.000 2.025 94 K HA -0.159 4.124 4.320 -0.063 0.000 0.207 94 K C 1.543 178.144 176.600 0.002 0.000 1.049 94 K CA 1.460 57.761 56.287 0.022 0.000 0.933 94 K CB -0.068 32.446 32.500 0.025 0.000 0.714 94 K HN 0.210 nan 8.250 nan 0.000 0.438 95 D N 1.012 121.394 120.400 -0.030 0.000 2.123 95 D HA -0.163 4.439 4.640 -0.063 0.000 0.196 95 D C 1.905 178.197 176.300 -0.013 0.000 0.992 95 D CA 1.150 55.131 54.000 -0.032 0.000 0.833 95 D CB -0.188 40.571 40.800 -0.068 0.000 0.954 95 D HN 0.225 nan 8.370 nan 0.000 0.455 96 I N 1.141 121.702 120.570 -0.015 0.000 2.252 96 I HA -0.187 3.945 4.170 -0.063 0.000 0.245 96 I C 2.459 178.604 176.117 0.047 0.000 1.102 96 I CA 0.788 62.102 61.300 0.023 0.000 1.385 96 I CB -0.247 37.785 38.000 0.052 0.000 1.064 96 I HN -0.096 nan 8.210 nan 0.000 0.414 97 A N 0.682 123.531 122.820 0.048 0.000 2.070 97 A HA -0.184 4.099 4.320 -0.063 0.000 0.220 97 A C 2.282 179.909 177.584 0.072 0.000 1.159 97 A CA 1.465 53.537 52.037 0.058 0.000 0.656 97 A CB -0.331 18.695 19.000 0.045 0.000 0.800 97 A HN 0.358 nan 8.150 nan 0.000 0.453 98 K N -1.058 119.380 120.400 0.063 0.000 2.099 98 K HA 0.043 4.326 4.320 -0.063 0.000 0.203 98 K C 2.302 178.961 176.600 0.098 0.000 1.047 98 K CA 0.639 56.981 56.287 0.092 0.000 0.963 98 K CB -0.107 32.428 32.500 0.057 0.000 0.759 98 K HN 0.323 nan 8.250 nan 0.000 0.451 99 R N 1.598 122.132 120.500 0.057 0.000 2.097 99 R HA -0.153 4.150 4.340 -0.063 0.000 0.236 99 R C 2.211 178.538 176.300 0.044 0.000 1.135 99 R CA 1.869 57.993 56.100 0.040 0.000 0.934 99 R CB -0.090 30.226 30.300 0.027 0.000 0.846 99 R HN 0.097 nan 8.270 nan 0.000 0.431 100 K N -0.997 119.436 120.400 0.056 0.000 2.044 100 K HA -0.266 4.016 4.320 -0.063 0.000 0.210 100 K C 2.128 178.762 176.600 0.057 0.000 1.049 100 K CA 1.991 58.310 56.287 0.052 0.000 0.927 100 K CB -0.448 32.089 32.500 0.062 0.000 0.713 100 K HN 0.333 nan 8.250 nan 0.000 0.443 101 H N 1.515 120.591 119.070 0.009 0.000 2.353 101 H HA -0.106 4.412 4.556 -0.063 0.000 0.300 101 H C 1.303 176.637 175.328 0.010 0.000 1.090 101 H CA 1.885 57.935 56.048 0.005 0.000 1.327 101 H CB -0.026 29.737 29.762 0.002 0.000 1.383 101 H HN 0.178 nan 8.280 nan 0.000 0.508 102 D N -0.304 120.054 120.400 -0.071 0.000 2.312 102 D HA -0.063 4.540 4.640 -0.063 0.000 0.211 102 D C 2.186 178.432 176.300 -0.090 0.000 0.964 102 D CA 0.486 54.421 54.000 -0.108 0.000 0.877 102 D CB 0.113 40.908 40.800 -0.008 0.000 0.924 102 D HN 0.430 nan 8.370 nan 0.000 0.515 103 L N 0.114 121.301 121.223 -0.059 0.000 2.102 103 L HA 0.023 4.326 4.340 -0.063 0.000 0.202 103 L C 2.440 179.282 176.870 -0.047 0.000 1.076 103 L CA 0.478 55.297 54.840 -0.036 0.000 0.761 103 L CB -0.152 41.900 42.059 -0.012 0.000 0.921 103 L HN -0.039 nan 8.230 nan 0.000 0.444 104 I N 0.228 120.759 120.570 -0.065 0.000 2.099 104 I HA -0.321 3.812 4.170 -0.063 0.000 0.239 104 I C 2.870 178.948 176.117 -0.065 0.000 1.066 104 I CA 1.245 62.514 61.300 -0.053 0.000 1.324 104 I CB -0.676 37.292 38.000 -0.053 0.000 1.037 104 I HN 0.222 nan 8.210 nan 0.000 0.401 105 A N 1.358 124.054 122.820 -0.206 0.000 1.859 105 A HA -0.386 3.897 4.320 -0.063 0.000 0.218 105 A C 2.252 179.828 177.584 -0.013 0.000 1.242 105 A CA 2.868 54.804 52.037 -0.169 0.000 0.661 105 A CB -0.947 17.842 19.000 -0.352 0.000 0.842 105 A HN 0.347 nan 8.150 nan 0.000 0.455 106 K N -0.960 119.414 120.400 -0.043 0.000 2.023 106 K HA -0.217 4.066 4.320 -0.063 0.000 0.227 106 K C 1.962 178.566 176.600 0.008 0.000 1.054 106 K CA 2.951 59.231 56.287 -0.012 0.000 0.977 106 K CB -1.391 31.097 32.500 -0.021 0.000 0.733 106 K HN 0.531 nan 8.250 nan 0.000 0.451 107 T N -0.312 114.248 114.554 0.010 0.000 2.653 107 T HA -0.238 4.074 4.350 -0.063 0.000 0.268 107 T C 1.642 176.361 174.700 0.031 0.000 1.035 107 T CA 1.881 63.990 62.100 0.015 0.000 1.154 107 T CB -0.768 68.113 68.868 0.021 0.000 0.862 107 T HN 0.424 nan 8.240 nan 0.000 0.441 108 Y N 1.916 122.189 120.300 -0.045 0.000 2.315 108 Y HA -0.145 4.367 4.550 -0.063 0.000 0.288 108 Y C 2.473 178.356 175.900 -0.029 0.000 1.154 108 Y CA 1.619 59.697 58.100 -0.036 0.000 1.229 108 Y CB -0.204 38.234 38.460 -0.038 0.000 0.980 108 Y HN 0.409 nan 8.280 nan 0.000 0.540 109 E N -0.142 120.046 120.200 -0.020 0.000 2.016 109 E HA -0.202 4.111 4.350 -0.063 0.000 0.190 109 E C 1.509 178.034 176.600 -0.125 0.000 0.985 109 E CA 1.560 57.915 56.400 -0.075 0.000 0.802 109 E CB -0.215 29.485 29.700 0.000 0.000 0.762 109 E HN 0.424 nan 8.360 nan 0.000 0.448 110 D N 0.776 121.129 120.400 -0.077 0.000 2.182 110 D HA -0.157 4.445 4.640 -0.063 0.000 0.201 110 D C 2.061 178.304 176.300 -0.095 0.000 0.986 110 D CA 0.824 54.782 54.000 -0.069 0.000 0.847 110 D CB -0.175 40.601 40.800 -0.040 0.000 0.942 110 D HN 0.271 nan 8.370 nan 0.000 0.467 111 L N 0.185 121.326 121.223 -0.136 0.000 2.156 111 L HA -0.100 4.202 4.340 -0.063 0.000 0.208 111 L C 2.268 179.027 176.870 -0.186 0.000 1.095 111 L CA 0.786 55.538 54.840 -0.147 0.000 0.770 111 L CB -0.096 41.872 42.059 -0.151 0.000 0.914 111 L HN -0.108 nan 8.230 nan 0.000 0.439 112 K N 0.707 120.948 120.400 -0.265 0.000 2.001 112 K HA -0.131 4.152 4.320 -0.063 0.000 0.208 112 K C 1.993 178.518 176.600 -0.126 0.000 1.048 112 K CA 1.324 57.474 56.287 -0.229 0.000 0.932 112 K CB -0.353 31.984 32.500 -0.272 0.000 0.715 112 K HN 0.266 nan 8.250 nan 0.000 0.437 113 K N 0.624 120.962 120.400 -0.103 0.000 2.173 113 K HA -0.161 4.121 4.320 -0.063 0.000 0.207 113 K C 2.036 178.607 176.600 -0.048 0.000 1.046 113 K CA 1.164 57.414 56.287 -0.063 0.000 0.929 113 K CB -0.200 32.270 32.500 -0.051 0.000 0.720 113 K HN -0.052 nan 8.250 nan 0.000 0.453 114 L N 1.015 122.207 121.223 -0.053 0.000 2.240 114 L HA -0.070 4.232 4.340 -0.063 0.000 0.211 114 L C 2.205 179.057 176.870 -0.030 0.000 1.106 114 L CA 1.496 56.316 54.840 -0.034 0.000 0.793 114 L CB -0.373 41.666 42.059 -0.032 0.000 0.927 114 L HN 0.196 nan 8.230 nan 0.000 0.446 115 E N -0.710 119.462 120.200 -0.047 0.000 2.427 115 E HA -0.141 4.171 4.350 -0.063 0.000 0.196 115 E C 1.518 178.101 176.600 -0.028 0.000 1.028 115 E CA 0.195 56.573 56.400 -0.037 0.000 0.864 115 E CB 0.369 30.033 29.700 -0.059 0.000 0.813 115 E HN 0.363 nan 8.360 nan 0.000 0.514 116 E N 1.374 121.555 120.200 -0.032 0.000 2.006 116 E HA -0.160 4.152 4.350 -0.063 0.000 0.192 116 E C 1.853 178.446 176.600 -0.013 0.000 0.993 116 E CA 1.193 57.579 56.400 -0.024 0.000 0.808 116 E CB -0.131 29.554 29.700 -0.025 0.000 0.764 116 E HN 0.273 nan 8.360 nan 0.000 0.449 117 K N 0.485 120.878 120.400 -0.011 0.000 1.967 117 K HA -0.048 4.234 4.320 -0.063 0.000 0.212 117 K C 1.468 178.069 176.600 0.001 0.000 1.044 117 K CA 0.973 57.257 56.287 -0.005 0.000 0.942 117 K CB -0.697 31.800 32.500 -0.005 0.000 0.726 117 K HN 0.160 nan 8.250 nan 0.000 0.440 118 C N 3.203 122.506 119.300 0.005 0.000 2.681 118 C HA 0.074 4.497 4.460 -0.063 0.000 0.396 118 C C -0.020 174.982 174.990 0.019 0.000 1.363 118 C CA -0.209 58.820 59.018 0.019 0.000 1.366 118 C CB -2.421 25.338 27.740 0.031 0.000 2.251 118 C HN 0.340 nan 8.230 nan 0.000 0.619 119 N N 1.959 120.669 118.700 0.017 0.000 3.278 119 N HA 0.529 5.231 4.740 -0.063 0.000 0.307 119 N C 0.158 175.678 175.510 0.017 0.000 1.551 119 N CA -0.185 52.874 53.050 0.016 0.000 0.794 119 N CB 1.016 39.507 38.487 0.007 0.000 1.770 119 N HN 0.668 nan 8.380 nan 0.000 0.612 120 E N -0.869 119.339 120.200 0.014 0.000 3.401 120 E HA -0.212 4.101 4.350 -0.063 0.000 0.279 120 E C 0.186 176.797 176.600 0.019 0.000 1.224 120 E CA 1.747 58.155 56.400 0.013 0.000 1.794 120 E CB -1.211 28.494 29.700 0.008 0.000 1.733 120 E HN 0.705 nan 8.360 nan 0.000 0.444 121 E N 0.742 120.954 120.200 0.020 0.000 2.431 121 E HA 0.137 4.450 4.350 -0.063 0.000 0.200 121 E C 1.493 178.121 176.600 0.046 0.000 0.995 121 E CA 1.001 57.416 56.400 0.025 0.000 0.915 121 E CB 0.203 29.909 29.700 0.011 0.000 0.930 121 E HN 0.245 nan 8.360 nan 0.000 0.496 122 E N 1.261 121.491 120.200 0.050 0.000 2.340 122 E HA 0.025 4.338 4.350 -0.063 0.000 0.194 122 E C 1.664 178.338 176.600 0.124 0.000 0.996 122 E CA 0.541 56.999 56.400 0.095 0.000 0.869 122 E CB 0.107 29.845 29.700 0.062 0.000 0.835 122 E HN 0.093 nan 8.360 nan 0.000 0.493 123 K N 0.647 121.089 120.400 0.069 0.000 2.218 123 K HA -0.255 4.028 4.320 -0.063 0.000 0.205 123 K C 1.565 178.197 176.600 0.053 0.000 1.046 123 K CA 1.646 57.961 56.287 0.048 0.000 0.933 123 K CB 0.040 32.555 32.500 0.025 0.000 0.728 123 K HN -0.016 nan 8.250 nan 0.000 0.454 124 E N -0.226 120.019 120.200 0.075 0.000 2.285 124 E HA -0.104 4.209 4.350 -0.063 0.000 0.194 124 E C 1.469 178.139 176.600 0.116 0.000 0.997 124 E CA 0.495 56.940 56.400 0.075 0.000 0.845 124 E CB -0.241 29.502 29.700 0.072 0.000 0.782 124 E HN 0.341 nan 8.360 nan 0.000 0.491 125 F N 0.731 120.679 119.950 -0.003 0.000 2.186 125 F HA -0.099 4.390 4.527 -0.062 0.000 0.299 125 F C 1.561 177.360 175.800 -0.002 0.000 1.090 125 F CA 0.935 58.934 58.000 -0.002 0.000 1.307 125 F CB -0.086 38.912 39.000 -0.003 0.000 1.019 125 F HN 0.044 nan 8.300 nan 0.000 0.489 126 I N 0.311 120.816 120.570 -0.108 0.000 2.394 126 I HA -0.241 3.891 4.170 -0.063 0.000 0.251 126 I C 1.975 177.990 176.117 -0.169 0.000 1.136 126 I CA 1.072 62.260 61.300 -0.187 0.000 1.425 126 I CB -1.662 36.298 38.000 -0.067 0.000 1.079 126 I HN 0.164 nan 8.210 nan 0.000 0.425 127 K N 0.740 121.079 120.400 -0.101 0.000 2.442 127 K HA -0.199 4.084 4.320 -0.063 0.000 0.200 127 K C 2.019 178.574 176.600 -0.075 0.000 1.045 127 K CA 0.908 57.158 56.287 -0.061 0.000 0.937 127 K CB -0.066 32.421 32.500 -0.021 0.000 0.757 127 K HN 0.541 nan 8.250 nan 0.000 0.474 128 Q N 0.475 120.189 119.800 -0.144 0.000 1.969 128 Q HA -0.069 4.233 4.340 -0.063 0.000 0.198 128 Q C 1.752 177.693 176.000 -0.097 0.000 0.978 128 Q CA 0.919 56.648 55.803 -0.124 0.000 0.830 128 Q CB 0.057 28.685 28.738 -0.183 0.000 0.896 128 Q HN 0.081 nan 8.270 nan 0.000 0.431 129 K N 0.689 121.010 120.400 -0.132 0.000 2.442 129 K HA -0.003 4.279 4.320 -0.063 0.000 0.198 129 K C 1.869 178.445 176.600 -0.039 0.000 1.042 129 K CA 0.650 56.887 56.287 -0.084 0.000 0.958 129 K CB 0.005 32.444 32.500 -0.102 0.000 0.766 129 K HN 0.312 nan 8.250 nan 0.000 0.474 130 I N 0.662 121.210 120.570 -0.036 0.000 2.277 130 I HA -0.194 3.938 4.170 -0.063 0.000 0.243 130 I C 1.769 177.938 176.117 0.086 0.000 1.094 130 I CA 0.934 62.249 61.300 0.025 0.000 1.393 130 I CB -0.177 37.821 38.000 -0.003 0.000 1.078 130 I HN 0.100 nan 8.210 nan 0.000 0.417 131 K N 0.917 121.346 120.400 0.049 0.000 2.519 131 K HA -0.085 4.198 4.320 -0.063 0.000 0.196 131 K C 1.869 178.484 176.600 0.025 0.000 1.041 131 K CA 0.865 57.182 56.287 0.050 0.000 0.954 131 K CB -0.161 32.353 32.500 0.024 0.000 0.774 131 K HN 0.430 nan 8.250 nan 0.000 0.480 132 G N 1.055 109.866 108.800 0.019 0.000 2.447 132 G HA2 -0.116 3.807 3.960 -0.063 0.000 0.211 132 G HA3 -0.116 3.807 3.960 -0.063 0.000 0.211 132 G C 1.269 176.177 174.900 0.013 0.000 1.184 132 G CA -0.077 45.026 45.100 0.006 0.000 0.813 132 G HN 0.076 nan 8.290 nan 0.000 0.540 133 I N 1.392 121.987 120.570 0.041 0.000 2.916 133 I HA -0.030 4.103 4.170 -0.063 0.000 0.267 133 I C 2.214 178.362 176.117 0.052 0.000 1.263 133 I CA 0.920 62.258 61.300 0.063 0.000 1.471 133 I CB -0.602 37.461 38.000 0.106 0.000 1.089 133 I HN 0.378 nan 8.210 nan 0.000 0.468 134 E N 0.952 121.170 120.200 0.029 0.000 2.250 134 E HA -0.030 4.282 4.350 -0.063 0.000 0.192 134 E C 1.235 177.729 176.600 -0.176 0.000 0.986 134 E CA -0.043 56.241 56.400 -0.192 0.000 0.849 134 E CB 0.498 30.174 29.700 -0.040 0.000 0.797 134 E HN 0.387 nan 8.360 nan 0.000 0.482 138 K N 1.180 121.542 120.400 -0.063 0.000 2.288 138 K HA 0.090 4.373 4.320 -0.063 0.000 0.201 138 K C 1.837 178.424 176.600 -0.022 0.000 1.048 138 K CA 1.313 57.573 56.287 -0.044 0.000 0.956 138 K CB 0.123 32.588 32.500 -0.059 0.000 0.746 138 K HN 0.244 nan 8.250 nan 0.000 0.461 139 I N 0.709 121.273 120.570 -0.011 0.000 2.277 139 I HA -0.192 3.940 4.170 -0.063 0.000 0.243 139 I C 2.197 178.319 176.117 0.008 0.000 1.094 139 I CA 1.026 62.324 61.300 -0.003 0.000 1.393 139 I CB -0.285 37.714 38.000 -0.001 0.000 1.078 139 I HN 0.085 nan 8.210 nan 0.000 0.417 140 S N 0.036 115.762 115.700 0.043 0.000 2.603 140 S HA -0.001 4.432 4.470 -0.063 0.000 0.229 140 S C 1.487 176.059 174.600 -0.046 0.000 0.972 140 S CA 0.435 58.672 58.200 0.061 0.000 0.935 140 S CB -0.358 62.944 63.200 0.171 0.000 0.769 140 S HN 0.467 nan 8.310 nan 0.000 0.536 141 E N 1.389 121.547 120.200 -0.070 0.000 2.140 141 E HA 0.046 4.359 4.350 -0.063 0.000 0.191 141 E C 1.913 178.438 176.600 -0.124 0.000 0.973 141 E CA 0.564 56.850 56.400 -0.189 0.000 0.829 141 E CB 0.040 29.682 29.700 -0.096 0.000 0.781 141 E HN 0.570 nan 8.360 nan 0.000 0.466 142 K N 0.655 121.017 120.400 -0.064 0.000 2.098 142 K HA 0.057 4.340 4.320 -0.063 0.000 0.203 142 K C 2.064 178.645 176.600 -0.032 0.000 1.051 142 K CA 0.664 56.925 56.287 -0.044 0.000 0.957 142 K CB 0.066 32.550 32.500 -0.027 0.000 0.738 142 K HN 0.067 nan 8.250 nan 0.000 0.447 143 I N 1.598 122.155 120.570 -0.021 0.000 2.916 143 I HA -0.205 3.928 4.170 -0.063 0.000 0.267 143 I C 2.065 178.177 176.117 -0.009 0.000 1.263 143 I CA 0.419 61.718 61.300 -0.001 0.000 1.471 143 I CB -0.090 37.920 38.000 0.016 0.000 1.089 143 I HN 0.170 nan 8.210 nan 0.000 0.468 144 L N 0.738 121.932 121.223 -0.048 0.000 2.121 144 L HA -0.041 4.262 4.340 -0.063 0.000 0.200 144 L C 2.274 179.108 176.870 -0.059 0.000 1.077 144 L CA 1.682 56.480 54.840 -0.071 0.000 0.766 144 L CB -0.891 41.061 42.059 -0.178 0.000 0.931 144 L HN 0.190 nan 8.230 nan 0.000 0.452 145 E N -0.050 120.107 120.200 -0.072 0.000 2.026 145 E HA -0.297 4.016 4.350 -0.063 0.000 0.206 145 E C 2.110 178.693 176.600 -0.028 0.000 1.028 145 E CA 2.100 58.469 56.400 -0.052 0.000 0.845 145 E CB -0.123 29.548 29.700 -0.049 0.000 0.772 145 E HN 0.545 nan 8.360 nan 0.000 0.462 146 A N 0.767 123.576 122.820 -0.020 0.000 1.940 146 A HA -0.244 4.039 4.320 -0.063 0.000 0.221 146 A C 2.228 179.813 177.584 0.002 0.000 1.190 146 A CA 1.769 53.801 52.037 -0.007 0.000 0.647 146 A CB -0.907 18.094 19.000 0.000 0.000 0.821 146 A HN 0.341 nan 8.150 nan 0.000 0.457 147 L N -0.616 120.612 121.223 0.008 0.000 2.201 147 L HA -0.109 4.194 4.340 -0.063 0.000 0.212 147 L C 0.712 177.589 176.870 0.013 0.000 1.105 147 L CA 0.757 55.611 54.840 0.024 0.000 0.775 147 L CB -0.468 41.613 42.059 0.037 0.000 0.913 147 L HN 0.370 nan 8.230 nan 0.000 0.440 148 N N 0.079 118.778 118.700 -0.002 0.000 2.575 148 N HA 0.041 4.744 4.740 -0.063 0.000 0.275 148 N C -0.355 175.150 175.510 -0.009 0.000 1.202 148 N CA 0.312 53.358 53.050 -0.005 0.000 0.945 148 N CB 0.649 39.127 38.487 -0.013 0.000 1.247 148 N HN 0.205 nan 8.380 nan 0.000 0.510 149 D N -0.749 119.647 120.400 -0.008 0.000 2.497 149 D HA 0.228 4.830 4.640 -0.063 0.000 0.256 149 D C 0.892 177.183 176.300 -0.014 0.000 1.273 149 D CA 0.038 54.032 54.000 -0.011 0.000 0.812 149 D CB 0.824 41.617 40.800 -0.011 0.000 1.190 149 D HN 0.141 nan 8.370 nan 0.000 0.524 150 L N 0.408 121.623 121.223 -0.014 0.000 3.016 150 L HA 0.339 4.641 4.340 -0.063 0.000 0.267 150 L C -0.163 176.692 176.870 -0.025 0.000 1.182 150 L CA -0.085 54.739 54.840 -0.027 0.000 0.997 150 L CB 0.234 42.271 42.059 -0.036 0.000 1.354 150 L HN -0.043 nan 8.230 nan 0.000 0.569 151 D N 0.000 120.393 120.400 -0.012 0.000 6.856 151 D HA 0.000 4.602 4.640 -0.063 0.000 0.175 151 D CA 0.000 53.996 54.000 -0.006 0.000 0.868 151 D CB 0.000 40.804 40.800 0.006 0.000 0.688 151 D HN 0.000 nan 8.370 nan 0.000 0.683