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 2p9n_1_F DATA FIRST_RESID 2 DATA SEQUENCE TATLRPYLSA VRATLQAALC LENFSSQVVE RHNKPEVEVR SSKELLLQPV DATA SEQUENCE TISRNEKEKV LIEGSINSVR VSIAVKQADE IEKILCHKFM RFMMMRAENF DATA SEQUENCE FILRRKPVEG YDISFLITNF HTEQMYKHKL VDFVIHFMEE IDKEISEMKL DATA SEQUENCE SVNARARIVA EEFLKNF 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.706 174.700 0.009 0.000 1.109 2 T CA 0.000 62.106 62.100 0.011 0.000 1.349 2 T CB 0.000 68.880 68.868 0.020 0.000 0.612 3 A N -0.263 122.565 122.820 0.013 0.000 4.320 3 A HA -0.256 4.064 4.320 -0.000 0.000 0.253 3 A C 1.870 179.465 177.584 0.018 0.000 0.699 3 A CA 3.414 55.459 52.037 0.013 0.000 1.188 3 A CB -2.739 16.265 19.000 0.006 0.000 1.126 3 A HN 1.600 nan 8.150 nan 0.000 0.699 4 T N -2.610 111.955 114.554 0.018 0.000 2.975 4 T HA 0.375 4.725 4.350 -0.000 0.000 0.261 4 T C 1.421 176.157 174.700 0.060 0.000 0.984 4 T CA 1.067 63.182 62.100 0.025 0.000 0.911 4 T CB -0.285 68.579 68.868 -0.006 0.000 1.127 4 T HN 0.802 nan 8.240 nan 0.000 0.514 5 L N 2.219 123.479 121.223 0.062 0.000 1.961 5 L HA 0.196 4.536 4.340 -0.000 0.000 0.210 5 L C 2.541 179.491 176.870 0.132 0.000 1.072 5 L CA 1.900 56.807 54.840 0.110 0.000 0.749 5 L CB -0.676 41.429 42.059 0.077 0.000 0.889 5 L HN 0.100 nan 8.230 nan 0.000 0.432 6 R N -0.442 120.107 120.500 0.081 0.000 2.113 6 R HA -0.199 4.141 4.340 -0.000 0.000 0.244 6 R C -0.123 176.221 176.300 0.074 0.000 1.142 6 R CA 2.438 58.577 56.100 0.064 0.000 0.953 6 R CB -1.662 28.664 30.300 0.043 0.000 0.860 6 R HN 0.362 nan 8.270 nan 0.000 0.438 7 P HA -0.167 nan 4.420 nan 0.000 0.215 7 P C 0.908 178.288 177.300 0.133 0.000 1.157 7 P CA 1.125 64.278 63.100 0.088 0.000 0.868 7 P CB -0.334 31.414 31.700 0.079 0.000 0.788 8 Y N 0.651 120.962 120.300 0.018 0.000 2.070 8 Y HA -0.226 4.324 4.550 -0.000 0.000 0.280 8 Y C 2.069 177.983 175.900 0.024 0.000 1.148 8 Y CA 1.501 59.614 58.100 0.022 0.000 1.125 8 Y CB -1.316 37.157 38.460 0.023 0.000 0.975 8 Y HN -0.223 nan 8.280 nan 0.000 0.492 9 L N -0.810 120.383 121.223 -0.050 0.000 1.990 9 L HA -0.311 4.028 4.340 -0.000 0.000 0.213 9 L C 2.580 179.386 176.870 -0.106 0.000 1.072 9 L CA 1.827 56.568 54.840 -0.166 0.000 0.755 9 L CB -1.114 40.918 42.059 -0.046 0.000 0.889 9 L HN 0.134 nan 8.230 nan 0.000 0.432 10 S N -0.203 115.480 115.700 -0.027 0.000 2.380 10 S HA -0.300 4.170 4.470 -0.000 0.000 0.229 10 S C 2.113 176.700 174.600 -0.022 0.000 1.043 10 S CA 1.553 59.746 58.200 -0.012 0.000 1.038 10 S CB -0.421 62.787 63.200 0.013 0.000 0.872 10 S HN 0.545 nan 8.310 nan 0.000 0.456 11 A N 0.716 123.524 122.820 -0.020 0.000 1.898 11 A HA -0.004 4.316 4.320 -0.000 0.000 0.216 11 A C 2.343 179.894 177.584 -0.054 0.000 1.181 11 A CA 1.400 53.429 52.037 -0.013 0.000 0.620 11 A CB -0.800 18.217 19.000 0.028 0.000 0.819 11 A HN 0.350 nan 8.150 nan 0.000 0.442 12 V N 0.352 120.184 119.914 -0.136 0.000 2.343 12 V HA -0.265 3.855 4.120 -0.000 0.000 0.247 12 V C 2.664 178.701 176.094 -0.096 0.000 1.051 12 V CA 2.293 64.497 62.300 -0.160 0.000 1.036 12 V CB -0.846 30.788 31.823 -0.314 0.000 0.654 12 V HN 0.679 nan 8.190 nan 0.000 0.451 13 R N 0.415 120.867 120.500 -0.080 0.000 2.073 13 R HA -0.175 4.165 4.340 -0.000 0.000 0.234 13 R C 2.313 178.599 176.300 -0.024 0.000 1.134 13 R CA 1.788 57.861 56.100 -0.044 0.000 0.952 13 R CB -0.483 29.801 30.300 -0.027 0.000 0.850 13 R HN 0.464 nan 8.270 nan 0.000 0.433 14 A N 0.064 122.872 122.820 -0.020 0.000 1.940 14 A HA -0.137 4.183 4.320 -0.000 0.000 0.219 14 A C 2.148 179.727 177.584 -0.008 0.000 1.176 14 A CA 2.067 54.099 52.037 -0.008 0.000 0.631 14 A CB -0.815 18.183 19.000 -0.004 0.000 0.814 14 A HN 0.490 nan 8.150 nan 0.000 0.446 15 T N 0.172 114.717 114.554 -0.015 0.000 2.904 15 T HA 0.019 4.369 4.350 -0.000 0.000 0.267 15 T C 1.737 176.429 174.700 -0.013 0.000 1.059 15 T CA 1.133 63.226 62.100 -0.012 0.000 1.137 15 T CB -0.258 68.602 68.868 -0.013 0.000 0.879 15 T HN 0.363 nan 8.240 nan 0.000 0.467 16 L N 0.766 121.978 121.223 -0.020 0.000 2.109 16 L HA -0.060 4.280 4.340 -0.000 0.000 0.207 16 L C 2.925 179.794 176.870 -0.003 0.000 1.086 16 L CA 1.171 56.000 54.840 -0.017 0.000 0.760 16 L CB -0.497 41.544 42.059 -0.031 0.000 0.910 16 L HN 0.289 nan 8.230 nan 0.000 0.437 17 Q N 0.155 119.957 119.800 0.003 0.000 2.124 17 Q HA -0.228 4.111 4.340 -0.000 0.000 0.202 17 Q C 2.180 178.187 176.000 0.011 0.000 0.977 17 Q CA 1.799 57.611 55.803 0.015 0.000 0.850 17 Q CB 0.019 28.766 28.738 0.016 0.000 0.901 17 Q HN 0.531 nan 8.270 nan 0.000 0.429 18 A N 0.188 123.011 122.820 0.004 0.000 1.970 18 A HA 0.057 4.377 4.320 -0.000 0.000 0.216 18 A C 2.126 179.710 177.584 -0.000 0.000 1.170 18 A CA 1.262 53.300 52.037 0.002 0.000 0.645 18 A CB -0.488 18.512 19.000 -0.000 0.000 0.816 18 A HN 0.501 nan 8.150 nan 0.000 0.447 19 A N -0.375 122.444 122.820 -0.001 0.000 1.930 19 A HA 0.254 4.574 4.320 -0.000 0.000 0.215 19 A C 1.242 178.826 177.584 0.000 0.000 1.176 19 A CA 0.422 52.457 52.037 -0.003 0.000 0.632 19 A CB -0.386 18.611 19.000 -0.005 0.000 0.819 19 A HN 0.383 nan 8.150 nan 0.000 0.445 20 L N 0.824 122.051 121.223 0.006 0.000 2.437 20 L HA 0.109 4.449 4.340 -0.000 0.000 0.243 20 L C -0.874 176.004 176.870 0.013 0.000 1.346 20 L CA -0.447 54.400 54.840 0.013 0.000 1.233 20 L CB -0.404 41.667 42.059 0.021 0.000 1.436 20 L HN 0.286 nan 8.230 nan 0.000 0.416 21 C N 2.416 121.717 119.300 0.002 0.000 3.188 21 C HA 0.474 4.933 4.460 -0.000 0.000 0.230 21 C C 0.279 175.261 174.990 -0.013 0.000 1.239 21 C CA -0.822 58.195 59.018 -0.001 0.000 1.494 21 C CB -0.488 27.251 27.740 -0.002 0.000 1.798 21 C HN 0.491 nan 8.230 nan 0.000 0.458 22 L N 1.965 123.177 121.223 -0.019 0.000 2.286 22 L HA 0.849 5.189 4.340 -0.000 0.000 0.265 22 L C -0.056 176.785 176.870 -0.049 0.000 1.012 22 L CA -0.526 54.293 54.840 -0.035 0.000 0.818 22 L CB 1.322 43.357 42.059 -0.040 0.000 1.337 22 L HN 0.556 nan 8.230 nan 0.000 0.438 23 E N -0.480 119.688 120.200 -0.054 0.000 2.449 23 E HA 0.279 4.629 4.350 -0.000 0.000 0.278 23 E C -1.503 175.048 176.600 -0.082 0.000 0.992 23 E CA -0.965 55.398 56.400 -0.061 0.000 0.807 23 E CB 1.651 31.345 29.700 -0.009 0.000 1.350 23 E HN 0.508 nan 8.360 nan 0.000 0.462 24 N N 1.209 119.832 118.700 -0.128 0.000 2.497 24 N HA 0.129 4.868 4.740 -0.000 0.000 0.268 24 N C -1.612 173.914 175.510 0.027 0.000 1.171 24 N CA 0.144 53.096 53.050 -0.164 0.000 0.948 24 N CB 0.420 38.781 38.487 -0.211 0.000 1.069 24 N HN 0.488 nan 8.380 nan 0.000 0.460 25 F N 2.462 122.357 119.950 -0.092 0.000 2.659 25 F HA 0.276 4.803 4.527 -0.000 0.000 0.342 25 F C -0.243 175.562 175.800 0.009 0.000 1.168 25 F CA -0.546 57.434 58.000 -0.033 0.000 1.003 25 F CB 0.971 39.954 39.000 -0.028 0.000 1.267 25 F HN 0.258 nan 8.300 nan 0.000 0.463 26 S N 2.465 117.939 115.700 -0.376 0.000 2.584 26 S HA 0.163 4.633 4.470 -0.000 0.000 0.270 26 S C 0.038 174.516 174.600 -0.203 0.000 1.346 26 S CA -0.454 57.626 58.200 -0.199 0.000 1.018 26 S CB 1.183 64.267 63.200 -0.194 0.000 0.899 26 S HN 0.711 nan 8.310 nan 0.000 0.542 27 S N 0.608 116.318 115.700 0.017 0.000 2.549 27 S HA 0.065 4.535 4.470 -0.000 0.000 0.283 27 S C 0.863 175.490 174.600 0.046 0.000 1.320 27 S CA -0.235 58.029 58.200 0.106 0.000 1.058 27 S CB 0.394 63.673 63.200 0.131 0.000 0.882 27 S HN 0.698 nan 8.310 nan 0.000 0.498 28 Q N 2.733 122.611 119.800 0.130 0.000 2.402 28 Q HA 0.073 4.413 4.340 -0.000 0.000 0.206 28 Q C 1.570 177.601 176.000 0.050 0.000 0.919 28 Q CA 0.504 56.357 55.803 0.085 0.000 0.923 28 Q CB 0.200 29.032 28.738 0.156 0.000 1.048 28 Q HN 0.706 nan 8.270 nan 0.000 0.515 29 V N -0.264 119.683 119.914 0.055 0.000 2.825 29 V HA 0.037 4.157 4.120 -0.000 0.000 0.246 29 V C 0.645 176.726 176.094 -0.022 0.000 1.068 29 V CA 0.598 62.912 62.300 0.023 0.000 1.088 29 V CB 0.908 32.754 31.823 0.038 0.000 0.733 29 V HN -0.059 nan 8.190 nan 0.000 0.468 30 V N 1.568 121.458 119.914 -0.040 0.000 2.483 30 V HA 0.381 4.501 4.120 -0.000 0.000 0.297 30 V C -0.256 175.737 176.094 -0.168 0.000 1.027 30 V CA -1.134 61.066 62.300 -0.167 0.000 0.855 30 V CB 1.564 33.189 31.823 -0.331 0.000 0.995 30 V HN 0.623 nan 8.190 nan 0.000 0.424 31 E N 5.605 125.707 120.200 -0.162 0.000 2.529 31 E HA 0.067 4.417 4.350 -0.000 0.000 0.259 31 E C 0.573 177.135 176.600 -0.063 0.000 0.966 31 E CA 0.231 56.574 56.400 -0.095 0.000 0.937 31 E CB 0.045 29.699 29.700 -0.076 0.000 0.923 31 E HN 0.556 nan 8.360 nan 0.000 0.468 32 R N 1.485 121.993 120.500 0.014 0.000 3.741 32 R HA -0.238 4.102 4.340 -0.000 0.000 0.292 32 R C -0.584 175.854 176.300 0.231 0.000 1.176 32 R CA 1.109 57.261 56.100 0.087 0.000 0.794 32 R CB -2.320 28.027 30.300 0.078 0.000 1.213 32 R HN 0.743 nan 8.270 nan 0.000 0.494 33 H N -0.421 118.651 119.070 0.003 0.000 2.529 33 H HA 0.344 4.900 4.556 -0.000 0.000 0.348 33 H C -0.116 175.233 175.328 0.035 0.000 1.152 33 H CA -1.048 55.010 56.048 0.016 0.000 1.202 33 H CB 1.647 31.421 29.762 0.020 0.000 1.562 33 H HN -0.014 nan 8.280 nan 0.000 0.515 34 N N 2.573 121.350 118.700 0.128 0.000 2.461 34 N HA 0.202 4.942 4.740 -0.000 0.000 0.284 34 N C -1.505 174.083 175.510 0.130 0.000 1.049 34 N CA -0.423 52.713 53.050 0.143 0.000 0.889 34 N CB 1.571 40.159 38.487 0.169 0.000 1.365 34 N HN 0.597 nan 8.380 nan 0.000 0.499 35 K N 2.016 122.513 120.400 0.162 0.000 2.477 35 K HA 0.506 4.826 4.320 -0.000 0.000 0.255 35 K C -2.580 174.104 176.600 0.140 0.000 0.952 35 K CA -1.714 54.651 56.287 0.129 0.000 0.826 35 K CB 2.703 35.269 32.500 0.110 0.000 1.331 35 K HN 0.332 nan 8.250 nan 0.000 0.437 36 P HA 0.023 nan 4.420 nan 0.000 0.275 36 P C -0.217 177.121 177.300 0.065 0.000 1.276 36 P CA 0.038 63.196 63.100 0.096 0.000 0.782 36 P CB 1.030 32.785 31.700 0.091 0.000 0.851 37 E N 2.679 122.906 120.200 0.045 0.000 2.070 37 E HA -0.134 4.216 4.350 -0.000 0.000 0.197 37 E C 1.808 178.411 176.600 0.005 0.000 1.004 37 E CA 0.974 57.381 56.400 0.013 0.000 0.805 37 E CB -0.974 28.695 29.700 -0.051 0.000 0.744 37 E HN 0.266 nan 8.360 nan 0.000 0.451 38 V N 1.456 121.371 119.914 0.002 0.000 2.688 38 V HA -0.231 3.889 4.120 -0.000 0.000 0.256 38 V C 1.909 178.009 176.094 0.011 0.000 1.084 38 V CA 1.770 64.071 62.300 0.001 0.000 1.103 38 V CB -0.064 31.761 31.823 0.003 0.000 0.688 38 V HN 0.142 nan 8.190 nan 0.000 0.480 39 E N 0.015 120.228 120.200 0.022 0.000 2.038 39 E HA -0.051 4.299 4.350 -0.000 0.000 0.190 39 E C 2.222 178.837 176.600 0.025 0.000 0.967 39 E CA 1.704 58.118 56.400 0.024 0.000 0.816 39 E CB -0.637 29.082 29.700 0.032 0.000 0.784 39 E HN 0.629 nan 8.360 nan 0.000 0.456 40 V N -0.403 119.531 119.914 0.033 0.000 2.809 40 V HA -0.010 4.110 4.120 -0.000 0.000 0.256 40 V C 0.901 177.012 176.094 0.028 0.000 1.080 40 V CA 0.919 63.241 62.300 0.036 0.000 1.102 40 V CB -0.873 30.982 31.823 0.052 0.000 0.705 40 V HN 0.249 nan 8.190 nan 0.000 0.475 41 R N 1.023 121.535 120.500 0.020 0.000 3.701 41 R HA -0.195 4.145 4.340 -0.000 0.000 0.276 41 R C 1.240 177.548 176.300 0.014 0.000 1.150 41 R CA 0.903 57.009 56.100 0.011 0.000 0.763 41 R CB -2.581 27.724 30.300 0.008 0.000 1.147 41 R HN 0.894 nan 8.270 nan 0.000 0.489 42 S N -1.569 114.146 115.700 0.025 0.000 2.710 42 S HA 0.197 4.667 4.470 -0.000 0.000 0.224 42 S C 0.242 174.858 174.600 0.026 0.000 0.948 42 S CA -0.331 57.885 58.200 0.027 0.000 0.949 42 S CB 0.814 64.036 63.200 0.037 0.000 0.778 42 S HN 0.183 nan 8.310 nan 0.000 0.498 43 S N 1.085 116.794 115.700 0.015 0.000 2.385 43 S HA 0.305 4.775 4.470 -0.000 0.000 0.191 43 S C 0.431 175.021 174.600 -0.016 0.000 1.196 43 S CA -0.891 57.316 58.200 0.011 0.000 1.178 43 S CB 0.977 64.194 63.200 0.029 0.000 1.258 43 S HN 0.306 nan 8.310 nan 0.000 0.430 44 K N 1.643 122.037 120.400 -0.010 0.000 2.286 44 K HA -0.173 4.147 4.320 -0.000 0.000 0.203 44 K C 1.947 178.529 176.600 -0.030 0.000 1.045 44 K CA 1.307 57.584 56.287 -0.018 0.000 0.935 44 K CB 0.045 32.541 32.500 -0.008 0.000 0.737 44 K HN 0.612 nan 8.250 nan 0.000 0.460 45 E N 1.337 121.517 120.200 -0.033 0.000 2.427 45 E HA -0.134 4.216 4.350 -0.000 0.000 0.196 45 E C 1.482 178.033 176.600 -0.081 0.000 1.028 45 E CA 0.752 57.127 56.400 -0.042 0.000 0.864 45 E CB -0.218 29.467 29.700 -0.026 0.000 0.813 45 E HN 0.368 nan 8.360 nan 0.000 0.514 46 L N 0.602 121.754 121.223 -0.118 0.000 2.558 46 L HA 0.242 4.582 4.340 -0.000 0.000 0.225 46 L C 0.926 177.707 176.870 -0.147 0.000 1.128 46 L CA 0.016 54.734 54.840 -0.203 0.000 0.868 46 L CB -0.094 41.769 42.059 -0.326 0.000 1.006 46 L HN -0.024 nan 8.230 nan 0.000 0.454 47 L N 0.532 121.701 121.223 -0.089 0.000 2.325 47 L HA 0.418 4.758 4.340 -0.000 0.000 0.279 47 L C -0.150 176.691 176.870 -0.048 0.000 1.054 47 L CA -0.464 54.340 54.840 -0.061 0.000 0.804 47 L CB 1.616 43.652 42.059 -0.039 0.000 1.200 47 L HN -0.028 nan 8.230 nan 0.000 0.436 48 L N 1.139 122.338 121.223 -0.040 0.000 2.400 48 L HA 0.371 4.711 4.340 -0.000 0.000 0.264 48 L C 0.032 176.891 176.870 -0.018 0.000 1.061 48 L CA -0.878 53.945 54.840 -0.029 0.000 0.799 48 L CB 1.015 43.057 42.059 -0.027 0.000 1.240 48 L HN 0.503 nan 8.230 nan 0.000 0.461 49 Q N 1.489 121.283 119.800 -0.011 0.000 2.289 49 Q HA 0.194 4.534 4.340 -0.000 0.000 0.273 49 Q C -2.301 173.699 176.000 -0.000 0.000 1.029 49 Q CA -1.097 54.704 55.803 -0.004 0.000 0.896 49 Q CB 0.667 29.405 28.738 -0.000 0.000 1.182 49 Q HN 0.136 nan 8.270 nan 0.000 0.385 50 P HA 0.082 nan 4.420 nan 0.000 0.269 50 P C -1.370 175.938 177.300 0.015 0.000 1.209 50 P CA -0.248 62.856 63.100 0.006 0.000 0.776 50 P CB 0.724 32.431 31.700 0.012 0.000 0.876 51 V N -0.784 119.140 119.914 0.016 0.000 3.114 51 V HA 0.819 4.939 4.120 -0.000 0.000 0.308 51 V C -0.899 175.220 176.094 0.041 0.000 1.168 51 V CA -0.527 61.790 62.300 0.028 0.000 1.015 51 V CB 2.262 34.097 31.823 0.021 0.000 1.050 51 V HN 0.453 nan 8.190 nan 0.000 0.433 52 T N 3.571 118.162 114.554 0.061 0.000 2.900 52 T HA 0.805 5.154 4.350 -0.000 0.000 0.295 52 T C -1.026 173.735 174.700 0.100 0.000 1.044 52 T CA -0.155 62.000 62.100 0.092 0.000 0.995 52 T CB 1.519 70.458 68.868 0.117 0.000 1.072 52 T HN 0.702 nan 8.240 nan 0.000 0.473 53 I N 2.913 123.565 120.570 0.137 0.000 2.437 53 I HA 0.344 4.514 4.170 -0.000 0.000 0.279 53 I C 0.246 176.565 176.117 0.335 0.000 1.028 53 I CA -0.454 60.954 61.300 0.179 0.000 1.142 53 I CB 1.411 39.475 38.000 0.107 0.000 1.266 53 I HN 0.644 nan 8.210 nan 0.000 0.461 54 S N 5.128 120.971 115.700 0.238 0.000 2.462 54 S HA 0.547 5.017 4.470 -0.000 0.000 0.294 54 S C 0.837 175.447 174.600 0.017 0.000 1.144 54 S CA -0.806 57.488 58.200 0.158 0.000 1.088 54 S CB 2.195 65.440 63.200 0.074 0.000 1.009 54 S HN 0.693 nan 8.310 nan 0.000 0.484 55 R N 2.108 122.396 120.500 -0.353 0.000 2.100 55 R HA 0.058 4.398 4.340 -0.000 0.000 0.220 55 R C -0.011 176.141 176.300 -0.247 0.000 1.091 55 R CA 1.497 57.279 56.100 -0.531 0.000 0.986 55 R CB -0.099 29.466 30.300 -1.225 0.000 0.888 55 R HN 0.923 nan 8.270 nan 0.000 0.444 56 N N -2.319 116.262 118.700 -0.197 0.000 3.449 56 N HA -0.087 4.653 4.740 -0.000 0.000 0.312 56 N C -0.525 174.939 175.510 -0.077 0.000 1.557 56 N CA -0.592 52.392 53.050 -0.110 0.000 0.864 56 N CB 0.220 38.642 38.487 -0.110 0.000 1.799 56 N HN 0.019 nan 8.380 nan 0.000 0.554 57 E N -0.990 119.178 120.200 -0.054 0.000 2.516 57 E HA 0.052 4.402 4.350 -0.000 0.000 0.199 57 E C 0.401 176.976 176.600 -0.041 0.000 1.069 57 E CA 0.576 56.953 56.400 -0.038 0.000 0.876 57 E CB 0.002 29.684 29.700 -0.030 0.000 0.843 57 E HN 0.291 nan 8.360 nan 0.000 0.530 58 K N 0.976 121.345 120.400 -0.052 0.000 2.312 58 K HA 0.165 4.485 4.320 -0.000 0.000 0.206 58 K C 0.244 176.823 176.600 -0.034 0.000 1.121 58 K CA 0.392 56.652 56.287 -0.044 0.000 0.923 58 K CB 0.418 32.894 32.500 -0.041 0.000 1.162 58 K HN 0.122 nan 8.250 nan 0.000 0.478 59 E N 2.729 122.888 120.200 -0.068 0.000 2.180 59 E HA 0.104 4.454 4.350 -0.000 0.000 0.283 59 E C -0.326 176.263 176.600 -0.018 0.000 1.061 59 E CA -0.001 56.365 56.400 -0.057 0.000 0.861 59 E CB 0.650 30.235 29.700 -0.191 0.000 1.056 59 E HN 0.121 nan 8.360 nan 0.000 0.407 60 K N -0.423 120.093 120.400 0.192 0.000 2.556 60 K HA 0.626 4.946 4.320 -0.000 0.000 0.274 60 K C -1.470 175.359 176.600 0.380 0.000 0.966 60 K CA -0.926 55.547 56.287 0.309 0.000 0.865 60 K CB 1.597 34.218 32.500 0.203 0.000 1.444 60 K HN 0.163 nan 8.250 nan 0.000 0.433 61 V N 1.726 121.834 119.914 0.323 0.000 2.588 61 V HA 0.411 4.531 4.120 -0.000 0.000 0.304 61 V C -1.246 174.923 176.094 0.124 0.000 1.042 61 V CA -0.923 61.499 62.300 0.203 0.000 0.877 61 V CB 1.528 33.403 31.823 0.087 0.000 0.996 61 V HN 0.718 nan 8.190 nan 0.000 0.425 62 L N 6.053 127.274 121.223 -0.003 0.000 2.282 62 L HA 0.662 5.002 4.340 -0.000 0.000 0.288 62 L C -0.645 176.173 176.870 -0.087 0.000 1.033 62 L CA 0.184 54.976 54.840 -0.081 0.000 0.807 62 L CB 1.096 42.966 42.059 -0.315 0.000 1.209 62 L HN 0.574 nan 8.230 nan 0.000 0.423 63 I N 4.888 125.436 120.570 -0.037 0.000 2.420 63 I HA 0.306 4.476 4.170 -0.000 0.000 0.282 63 I C -0.659 175.444 176.117 -0.024 0.000 1.019 63 I CA -0.403 60.880 61.300 -0.028 0.000 1.130 63 I CB 1.333 39.325 38.000 -0.013 0.000 1.262 63 I HN 0.609 nan 8.210 nan 0.000 0.454 64 E N 4.878 125.060 120.200 -0.029 0.000 2.092 64 E HA 0.488 4.837 4.350 -0.000 0.000 0.271 64 E C 0.149 176.740 176.600 -0.014 0.000 0.919 64 E CA -0.415 55.972 56.400 -0.022 0.000 0.760 64 E CB 1.878 31.561 29.700 -0.028 0.000 1.106 64 E HN 0.700 nan 8.360 nan 0.000 0.408 65 G N 1.439 110.230 108.800 -0.015 0.000 2.491 65 G HA2 0.628 4.587 3.960 -0.000 0.000 0.327 65 G HA3 0.628 4.587 3.960 -0.000 0.000 0.327 65 G C -0.590 174.292 174.900 -0.029 0.000 1.189 65 G CA -0.428 44.661 45.100 -0.017 0.000 0.956 65 G HN 0.481 nan 8.290 nan 0.000 0.491 66 S N -0.914 114.762 115.700 -0.040 0.000 2.595 66 S HA 0.249 4.719 4.470 -0.000 0.000 0.270 66 S C 0.859 175.404 174.600 -0.092 0.000 1.145 66 S CA -0.349 57.809 58.200 -0.071 0.000 0.825 66 S CB 0.920 64.082 63.200 -0.064 0.000 1.107 66 S HN 0.851 nan 8.310 nan 0.000 0.461 67 I N 1.190 121.664 120.570 -0.161 0.000 2.381 67 I HA -0.251 3.919 4.170 -0.000 0.000 0.255 67 I C 1.146 177.197 176.117 -0.109 0.000 1.140 67 I CA 2.333 63.524 61.300 -0.181 0.000 1.404 67 I CB -0.188 37.576 38.000 -0.394 0.000 1.075 67 I HN 0.845 nan 8.210 nan 0.000 0.433 68 N N -0.730 117.920 118.700 -0.083 0.000 2.240 68 N HA 0.102 4.842 4.740 -0.000 0.000 0.240 68 N C -0.692 174.809 175.510 -0.015 0.000 1.277 68 N CA 0.310 53.338 53.050 -0.037 0.000 0.873 68 N CB 0.369 38.864 38.487 0.014 0.000 1.222 68 N HN 0.285 nan 8.380 nan 0.000 0.507 69 S N -1.687 114.011 115.700 -0.004 0.000 2.597 69 S HA 0.636 5.106 4.470 -0.000 0.000 0.274 69 S C -1.485 173.131 174.600 0.027 0.000 1.132 69 S CA -0.761 57.459 58.200 0.032 0.000 0.835 69 S CB 1.426 64.661 63.200 0.060 0.000 1.092 69 S HN -0.003 nan 8.310 nan 0.000 0.457 70 V N 0.834 120.778 119.914 0.049 0.000 2.841 70 V HA 0.715 4.835 4.120 -0.000 0.000 0.310 70 V C -0.352 175.773 176.094 0.052 0.000 1.090 70 V CA -0.761 61.560 62.300 0.035 0.000 0.930 70 V CB 1.998 33.837 31.823 0.028 0.000 1.014 70 V HN 1.021 nan 8.190 nan 0.000 0.425 71 R N 2.289 122.806 120.500 0.027 0.000 2.343 71 R HA 0.772 5.111 4.340 -0.000 0.000 0.320 71 R C -1.708 174.597 176.300 0.008 0.000 0.956 71 R CA -0.332 55.783 56.100 0.024 0.000 0.836 71 R CB 1.754 32.049 30.300 -0.008 0.000 1.151 71 R HN 0.586 nan 8.270 nan 0.000 0.450 72 V N 3.681 123.630 119.914 0.058 0.000 2.378 72 V HA 0.389 4.509 4.120 -0.000 0.000 0.288 72 V C -0.631 175.491 176.094 0.046 0.000 1.016 72 V CA -0.640 61.694 62.300 0.057 0.000 0.840 72 V CB 1.727 33.619 31.823 0.114 0.000 0.994 72 V HN 0.812 nan 8.190 nan 0.000 0.431 73 S N 6.024 121.654 115.700 -0.118 0.000 2.454 73 S HA 0.750 5.220 4.470 -0.000 0.000 0.306 73 S C -0.403 174.169 174.600 -0.047 0.000 1.100 73 S CA -0.480 57.594 58.200 -0.211 0.000 1.087 73 S CB 1.547 64.329 63.200 -0.697 0.000 1.019 73 S HN 0.527 nan 8.310 nan 0.000 0.480 74 I N 1.780 122.441 120.570 0.152 0.000 2.562 74 I HA 0.644 4.814 4.170 -0.000 0.000 0.301 74 I C 0.000 176.326 176.117 0.348 0.000 1.003 74 I CA -0.997 60.467 61.300 0.272 0.000 1.127 74 I CB 1.692 39.862 38.000 0.282 0.000 1.304 74 I HN 0.681 nan 8.210 nan 0.000 0.446 75 A N 5.672 128.684 122.820 0.320 0.000 2.316 75 A HA 0.627 4.947 4.320 -0.000 0.000 0.324 75 A C -0.475 177.198 177.584 0.148 0.000 1.375 75 A CA -0.495 51.663 52.037 0.200 0.000 0.882 75 A CB 0.324 19.404 19.000 0.134 0.000 1.152 75 A HN 0.433 nan 8.150 nan 0.000 0.512 76 V N 2.845 122.827 119.914 0.114 0.000 2.686 76 V HA 0.131 4.251 4.120 -0.000 0.000 0.295 76 V C 0.926 177.052 176.094 0.054 0.000 1.055 76 V CA -0.522 61.830 62.300 0.085 0.000 1.050 76 V CB 1.166 33.027 31.823 0.063 0.000 0.984 76 V HN 0.879 nan 8.190 nan 0.000 0.482 77 K N 4.122 124.547 120.400 0.042 0.000 2.436 77 K HA 0.131 4.451 4.320 -0.000 0.000 0.282 77 K C -0.429 176.182 176.600 0.019 0.000 1.044 77 K CA 0.205 56.502 56.287 0.018 0.000 1.028 77 K CB 0.195 32.700 32.500 0.008 0.000 0.919 77 K HN 0.755 nan 8.250 nan 0.000 0.474 78 Q N 3.478 123.286 119.800 0.012 0.000 2.695 78 Q HA 0.230 4.570 4.340 -0.000 0.000 0.246 78 Q C 0.082 176.084 176.000 0.003 0.000 0.961 78 Q CA -0.439 55.372 55.803 0.014 0.000 0.708 78 Q CB 1.872 30.624 28.738 0.024 0.000 1.282 78 Q HN 0.810 nan 8.270 nan 0.000 0.482 79 A N 2.470 125.290 122.820 -0.000 0.000 1.930 79 A HA -0.089 4.231 4.320 -0.000 0.000 0.217 79 A C 0.482 178.062 177.584 -0.006 0.000 1.175 79 A CA 1.916 53.950 52.037 -0.006 0.000 0.627 79 A CB -0.029 18.967 19.000 -0.007 0.000 0.815 79 A HN 0.758 nan 8.150 nan 0.000 0.443 80 D N -4.004 116.394 120.400 -0.004 0.000 2.652 80 D HA 0.335 4.975 4.640 -0.000 0.000 0.285 80 D C 0.337 176.635 176.300 -0.003 0.000 1.173 80 D CA -0.487 53.510 54.000 -0.005 0.000 0.981 80 D CB 0.061 40.857 40.800 -0.007 0.000 1.440 80 D HN 0.006 nan 8.370 nan 0.000 0.485 81 E N -0.766 119.430 120.200 -0.007 0.000 2.070 81 E HA -0.191 4.159 4.350 -0.000 0.000 0.197 81 E C 1.697 178.295 176.600 -0.003 0.000 1.004 81 E CA 1.079 57.474 56.400 -0.007 0.000 0.805 81 E CB -0.152 29.541 29.700 -0.012 0.000 0.744 81 E HN 0.413 nan 8.360 nan 0.000 0.451 82 I N 1.719 122.286 120.570 -0.004 0.000 2.286 82 I HA -0.232 3.938 4.170 -0.000 0.000 0.248 82 I C 1.818 177.938 176.117 0.006 0.000 1.115 82 I CA 1.559 62.858 61.300 -0.002 0.000 1.392 82 I CB -0.120 37.875 38.000 -0.008 0.000 1.065 82 I HN 0.068 nan 8.210 nan 0.000 0.418 83 E N 0.036 120.241 120.200 0.007 0.000 2.107 83 E HA -0.238 4.112 4.350 -0.000 0.000 0.191 83 E C 2.103 178.724 176.600 0.036 0.000 0.982 83 E CA 0.840 57.250 56.400 0.017 0.000 0.809 83 E CB -0.217 29.490 29.700 0.012 0.000 0.756 83 E HN 0.479 nan 8.360 nan 0.000 0.459 84 K N 1.538 121.956 120.400 0.029 0.000 2.057 84 K HA -0.183 4.136 4.320 -0.000 0.000 0.207 84 K C 2.317 178.959 176.600 0.070 0.000 1.049 84 K CA 1.570 57.882 56.287 0.042 0.000 0.931 84 K CB -0.153 32.357 32.500 0.017 0.000 0.714 84 K HN 0.156 nan 8.250 nan 0.000 0.440 85 I N -1.427 119.171 120.570 0.047 0.000 2.584 85 I HA -0.089 4.080 4.170 -0.000 0.000 0.255 85 I C 1.895 178.073 176.117 0.101 0.000 1.145 85 I CA 0.873 62.211 61.300 0.063 0.000 1.462 85 I CB -0.222 37.789 38.000 0.019 0.000 1.102 85 I HN 0.016 nan 8.210 nan 0.000 0.433 86 L N 0.259 121.524 121.223 0.069 0.000 2.017 86 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 86 L C 2.883 179.829 176.870 0.126 0.000 1.073 86 L CA 1.715 56.592 54.840 0.061 0.000 0.745 86 L CB -0.628 41.440 42.059 0.015 0.000 0.894 86 L HN 0.614 nan 8.230 nan 0.000 0.432 87 C N -0.715 118.665 119.300 0.134 0.000 2.413 87 C HA -0.262 4.198 4.460 -0.000 0.000 0.276 87 C C 2.941 178.033 174.990 0.169 0.000 1.236 87 C CA 1.180 60.297 59.018 0.166 0.000 1.735 87 C CB -1.052 26.756 27.740 0.114 0.000 2.031 87 C HN 0.595 nan 8.230 nan 0.000 0.474 88 H N 0.548 119.665 119.070 0.078 0.000 2.352 88 H HA -0.118 4.438 4.556 -0.000 0.000 0.299 88 H C 2.232 177.617 175.328 0.095 0.000 1.097 88 H CA 2.123 58.211 56.048 0.066 0.000 1.311 88 H CB -0.252 29.536 29.762 0.043 0.000 1.377 88 H HN 0.555 nan 8.280 nan 0.000 0.504 89 K N -0.645 119.890 120.400 0.225 0.000 2.097 89 K HA -0.112 4.208 4.320 -0.000 0.000 0.205 89 K C 2.138 178.883 176.600 0.241 0.000 1.050 89 K CA 0.873 57.281 56.287 0.202 0.000 0.938 89 K CB -0.161 32.439 32.500 0.166 0.000 0.718 89 K HN 0.110 nan 8.250 nan 0.000 0.442 90 F N 1.873 121.839 119.950 0.027 0.000 2.113 90 F HA -0.177 4.350 4.527 -0.000 0.000 0.297 90 F C 1.960 177.799 175.800 0.065 0.000 1.103 90 F CA 1.332 59.343 58.000 0.020 0.000 1.248 90 F CB -0.331 38.650 39.000 -0.032 0.000 0.999 90 F HN -0.061 nan 8.300 nan 0.000 0.475 91 M N 0.059 119.651 119.600 -0.015 0.000 2.117 91 M HA -0.192 4.288 4.480 -0.000 0.000 0.262 91 M C 2.347 178.581 176.300 -0.109 0.000 1.065 91 M CA 1.496 56.696 55.300 -0.166 0.000 1.114 91 M CB -1.586 30.911 32.600 -0.171 0.000 1.361 91 M HN 0.176 nan 8.290 nan 0.000 0.408 92 R N -0.317 120.131 120.500 -0.086 0.000 2.083 92 R HA -0.206 4.134 4.340 -0.000 0.000 0.237 92 R C 2.276 178.600 176.300 0.040 0.000 1.137 92 R CA 1.648 57.709 56.100 -0.065 0.000 0.951 92 R CB -0.543 29.722 30.300 -0.058 0.000 0.851 92 R HN 0.261 nan 8.270 nan 0.000 0.434 93 F N 1.071 121.031 119.950 0.017 0.000 2.065 93 F HA -0.278 4.249 4.527 -0.000 0.000 0.298 93 F C 2.185 178.007 175.800 0.037 0.000 1.112 93 F CA 2.120 60.165 58.000 0.075 0.000 1.212 93 F CB -0.138 38.984 39.000 0.203 0.000 0.975 93 F HN 0.021 nan 8.300 nan 0.000 0.476 94 M N -0.704 119.029 119.600 0.222 0.000 2.123 94 M HA -0.225 4.255 4.480 -0.000 0.000 0.263 94 M C 2.343 178.506 176.300 -0.228 0.000 1.069 94 M CA 1.747 57.049 55.300 0.003 0.000 1.133 94 M CB -0.470 32.051 32.600 -0.131 0.000 1.356 94 M HN 0.221 nan 8.290 nan 0.000 0.415 95 M N -0.294 119.164 119.600 -0.237 0.000 2.144 95 M HA -0.262 4.218 4.480 -0.000 0.000 0.260 95 M C 2.327 178.516 176.300 -0.185 0.000 1.067 95 M CA 1.600 56.750 55.300 -0.250 0.000 1.095 95 M CB -0.444 32.032 32.600 -0.208 0.000 1.365 95 M HN 0.356 nan 8.290 nan 0.000 0.406 96 M N -0.152 119.351 119.600 -0.162 0.000 2.539 96 M HA -0.157 4.323 4.480 -0.000 0.000 0.261 96 M C 0.882 177.087 176.300 -0.158 0.000 1.069 96 M CA 1.574 56.782 55.300 -0.153 0.000 1.081 96 M CB -0.023 32.476 32.600 -0.168 0.000 1.412 96 M HN 0.136 nan 8.290 nan 0.000 0.482 97 R N -1.011 119.396 120.500 -0.155 0.000 2.577 97 R HA 0.293 4.633 4.340 -0.000 0.000 0.344 97 R C 1.650 177.936 176.300 -0.023 0.000 1.037 97 R CA 0.327 56.372 56.100 -0.091 0.000 1.102 97 R CB 0.141 30.399 30.300 -0.070 0.000 1.313 97 R HN 0.299 nan 8.270 nan 0.000 0.561 98 A N 1.612 124.378 122.820 -0.090 0.000 2.054 98 A HA -0.246 4.074 4.320 -0.000 0.000 0.223 98 A C 1.755 179.303 177.584 -0.060 0.000 1.169 98 A CA 1.524 53.502 52.037 -0.097 0.000 0.655 98 A CB -0.193 18.723 19.000 -0.141 0.000 0.812 98 A HN 0.367 nan 8.150 nan 0.000 0.462 99 E N -0.605 119.555 120.200 -0.067 0.000 2.274 99 E HA -0.106 4.244 4.350 -0.000 0.000 0.194 99 E C 1.272 177.754 176.600 -0.197 0.000 0.996 99 E CA 0.636 56.991 56.400 -0.075 0.000 0.840 99 E CB -0.067 29.609 29.700 -0.040 0.000 0.772 99 E HN 0.599 nan 8.360 nan 0.000 0.491 100 N N -0.232 118.343 118.700 -0.208 0.000 2.376 100 N HA -0.014 4.726 4.740 -0.000 0.000 0.177 100 N C 0.044 175.075 175.510 -0.798 0.000 1.024 100 N CA 0.508 53.329 53.050 -0.382 0.000 0.893 100 N CB 0.158 38.536 38.487 -0.182 0.000 0.980 100 N HN -0.012 nan 8.380 nan 0.000 0.439 101 F N -0.319 119.250 119.950 -0.636 0.000 2.375 101 F HA 0.210 4.737 4.527 -0.000 0.000 0.333 101 F C 0.878 176.227 175.800 -0.752 0.000 1.104 101 F CA -0.502 57.135 58.000 -0.605 0.000 1.149 101 F CB 0.683 39.519 39.000 -0.273 0.000 1.190 101 F HN -0.162 nan 8.300 nan 0.000 0.533 102 F N 0.960 120.922 119.950 0.020 0.000 2.752 102 F HA 0.199 4.725 4.527 -0.000 0.000 0.310 102 F C 1.556 177.268 175.800 -0.147 0.000 1.097 102 F CA -0.066 57.925 58.000 -0.015 0.000 1.238 102 F CB -0.307 38.698 39.000 0.008 0.000 1.061 102 F HN 0.305 nan 8.300 nan 0.000 0.591 103 I N -1.823 118.739 120.570 -0.014 0.000 3.883 103 I HA 0.224 4.394 4.170 -0.000 0.000 0.326 103 I C 0.149 176.365 176.117 0.164 0.000 1.283 103 I CA 0.227 61.511 61.300 -0.025 0.000 1.161 103 I CB 0.438 38.411 38.000 -0.045 0.000 1.012 103 I HN -0.094 nan 8.210 nan 0.000 0.421 104 L N 2.776 124.025 121.223 0.043 0.000 2.312 104 L HA 0.438 4.778 4.340 -0.000 0.000 0.281 104 L C 0.110 176.844 176.870 -0.227 0.000 1.070 104 L CA -0.333 54.338 54.840 -0.281 0.000 0.805 104 L CB 1.517 43.230 42.059 -0.577 0.000 1.174 104 L HN 0.328 nan 8.230 nan 0.000 0.434 105 R N 2.614 122.934 120.500 -0.300 0.000 2.357 105 R HA 0.206 4.546 4.340 -0.000 0.000 0.296 105 R C 1.087 177.268 176.300 -0.199 0.000 1.052 105 R CA -0.285 55.704 56.100 -0.186 0.000 0.988 105 R CB 0.974 31.175 30.300 -0.164 0.000 1.025 105 R HN 0.604 nan 8.270 nan 0.000 0.469 106 R N 1.861 122.282 120.500 -0.131 0.000 2.127 106 R HA -0.114 4.226 4.340 -0.000 0.000 0.238 106 R C 0.091 176.320 176.300 -0.119 0.000 1.134 106 R CA 1.536 57.563 56.100 -0.122 0.000 0.975 106 R CB 0.103 30.356 30.300 -0.078 0.000 0.865 106 R HN 0.435 nan 8.270 nan 0.000 0.447 107 K N -0.261 120.078 120.400 -0.102 0.000 2.435 107 K HA 0.381 4.701 4.320 -0.000 0.000 0.251 107 K C -2.713 173.837 176.600 -0.082 0.000 0.954 107 K CA -2.154 54.084 56.287 -0.081 0.000 0.820 107 K CB 2.245 34.718 32.500 -0.044 0.000 1.292 107 K HN -0.233 nan 8.250 nan 0.000 0.436 108 P HA 0.155 nan 4.420 nan 0.000 0.279 108 P C -0.718 176.596 177.300 0.024 0.000 1.252 108 P CA -0.690 62.393 63.100 -0.028 0.000 0.811 108 P CB 0.661 32.366 31.700 0.009 0.000 1.035 109 V N 1.670 121.611 119.914 0.045 0.000 2.572 109 V HA -0.012 4.108 4.120 -0.000 0.000 0.291 109 V C 0.947 177.172 176.094 0.218 0.000 1.039 109 V CA -0.100 62.249 62.300 0.082 0.000 1.055 109 V CB -0.062 31.755 31.823 -0.010 0.000 0.969 109 V HN 0.632 nan 8.190 nan 0.000 0.482 110 E N 3.834 124.124 120.200 0.150 0.000 2.820 110 E HA 0.149 4.498 4.350 -0.000 0.000 0.251 110 E C 1.142 177.837 176.600 0.159 0.000 0.944 110 E CA 1.012 57.488 56.400 0.126 0.000 0.955 110 E CB -0.176 29.571 29.700 0.078 0.000 0.904 110 E HN 1.025 nan 8.360 nan 0.000 0.513 111 G N 3.081 111.904 108.800 0.038 0.000 2.201 111 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.212 111 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.212 111 G C -0.690 173.915 174.900 -0.493 0.000 0.994 111 G CA 0.115 45.090 45.100 -0.208 0.000 0.644 111 G HN 0.498 nan 8.290 nan 0.000 0.508 112 Y N 0.011 120.322 120.300 0.020 0.000 2.602 112 Y HA 0.592 5.142 4.550 -0.000 0.000 0.342 112 Y C 0.865 176.770 175.900 0.009 0.000 1.029 112 Y CA -0.831 57.282 58.100 0.022 0.000 1.080 112 Y CB 1.131 39.605 38.460 0.022 0.000 1.284 112 Y HN -0.067 nan 8.280 nan 0.000 0.485 113 D N 0.364 120.863 120.400 0.164 0.000 2.240 113 D HA 0.086 4.726 4.640 -0.000 0.000 0.206 113 D C -0.191 176.115 176.300 0.011 0.000 0.963 113 D CA 1.507 55.550 54.000 0.072 0.000 0.863 113 D CB 0.887 41.728 40.800 0.068 0.000 0.973 113 D HN 0.309 nan 8.370 nan 0.000 0.501 114 I N -0.746 119.838 120.570 0.022 0.000 2.918 114 I HA 0.249 4.419 4.170 -0.000 0.000 0.301 114 I C -1.620 174.402 176.117 -0.158 0.000 1.312 114 I CA -0.372 60.858 61.300 -0.116 0.000 1.007 114 I CB 2.476 40.407 38.000 -0.116 0.000 1.281 114 I HN -0.364 nan 8.210 nan 0.000 0.440 115 S N 3.835 119.327 115.700 -0.346 0.000 2.564 115 S HA 0.745 5.215 4.470 -0.000 0.000 0.274 115 S C -1.492 172.778 174.600 -0.550 0.000 1.124 115 S CA -0.347 57.668 58.200 -0.309 0.000 0.869 115 S CB 1.212 64.309 63.200 -0.172 0.000 1.105 115 S HN 0.335 nan 8.310 nan 0.000 0.472 116 F N 1.612 121.488 119.950 -0.122 0.000 2.522 116 F HA 0.709 5.235 4.527 -0.000 0.000 0.324 116 F C -0.414 175.354 175.800 -0.053 0.000 1.077 116 F CA -0.864 57.074 58.000 -0.105 0.000 0.944 116 F CB 1.444 40.388 39.000 -0.094 0.000 1.175 116 F HN 0.295 nan 8.300 nan 0.000 0.468 117 L N 4.697 126.018 121.223 0.162 0.000 2.388 117 L HA 0.568 4.908 4.340 -0.000 0.000 0.267 117 L C -1.289 175.714 176.870 0.223 0.000 0.995 117 L CA -0.211 54.716 54.840 0.145 0.000 0.864 117 L CB 0.594 42.718 42.059 0.108 0.000 1.216 117 L HN 0.448 nan 8.230 nan 0.000 0.430 118 I N 4.425 125.125 120.570 0.216 0.000 2.312 118 I HA 0.382 4.552 4.170 -0.000 0.000 0.290 118 I C 0.615 176.916 176.117 0.307 0.000 1.008 118 I CA -0.383 61.095 61.300 0.297 0.000 1.226 118 I CB 1.646 39.732 38.000 0.144 0.000 1.371 118 I HN 0.663 nan 8.210 nan 0.000 0.468 119 T N 1.516 116.328 114.554 0.431 0.000 2.910 119 T HA 0.183 4.533 4.350 -0.000 0.000 0.279 119 T C 1.244 175.951 174.700 0.010 0.000 0.989 119 T CA -0.798 61.378 62.100 0.127 0.000 0.968 119 T CB 1.224 70.153 68.868 0.101 0.000 1.135 119 T HN 0.667 nan 8.240 nan 0.000 0.562 120 N N 0.212 118.835 118.700 -0.128 0.000 2.309 120 N HA -0.120 4.620 4.740 -0.000 0.000 0.182 120 N C 1.448 176.751 175.510 -0.345 0.000 1.018 120 N CA 1.154 54.047 53.050 -0.262 0.000 0.876 120 N CB -0.600 37.656 38.487 -0.385 0.000 0.972 120 N HN 0.625 nan 8.380 nan 0.000 0.434 121 F N 1.208 121.057 119.950 -0.169 0.000 2.234 121 F HA 0.004 4.531 4.527 -0.000 0.000 0.299 121 F C 2.341 178.028 175.800 -0.187 0.000 1.087 121 F CA 1.084 58.961 58.000 -0.205 0.000 1.340 121 F CB -0.597 38.236 39.000 -0.279 0.000 1.031 121 F HN 0.138 nan 8.300 nan 0.000 0.500 122 H N -0.833 118.299 119.070 0.103 0.000 2.326 122 H HA -0.121 4.435 4.556 -0.000 0.000 0.301 122 H C 2.359 177.664 175.328 -0.038 0.000 1.081 122 H CA 1.717 57.773 56.048 0.013 0.000 1.334 122 H CB -0.425 29.362 29.762 0.042 0.000 1.385 122 H HN 0.212 nan 8.280 nan 0.000 0.504 123 T N -1.198 113.404 114.554 0.079 0.000 3.098 123 T HA -0.072 4.278 4.350 -0.000 0.000 0.266 123 T C 1.535 176.215 174.700 -0.033 0.000 1.145 123 T CA 1.131 63.242 62.100 0.017 0.000 1.092 123 T CB 0.057 68.931 68.868 0.011 0.000 0.908 123 T HN 0.424 nan 8.240 nan 0.000 0.526 124 E N 0.256 120.422 120.200 -0.057 0.000 2.201 124 E HA 0.019 4.368 4.350 -0.000 0.000 0.193 124 E C 2.446 178.985 176.600 -0.103 0.000 0.957 124 E CA 0.248 56.599 56.400 -0.082 0.000 0.858 124 E CB 0.145 29.790 29.700 -0.092 0.000 0.816 124 E HN 0.373 nan 8.360 nan 0.000 0.475 125 Q N -0.427 119.323 119.800 -0.084 0.000 2.245 125 Q HA 0.069 4.409 4.340 -0.000 0.000 0.201 125 Q C 0.640 176.525 176.000 -0.192 0.000 0.955 125 Q CA 0.892 56.620 55.803 -0.125 0.000 0.870 125 Q CB 0.279 28.951 28.738 -0.111 0.000 0.945 125 Q HN 0.296 nan 8.270 nan 0.000 0.461 126 M N -0.451 119.049 119.600 -0.166 0.000 2.518 126 M HA 0.321 4.801 4.480 -0.000 0.000 0.300 126 M C -1.149 175.049 176.300 -0.170 0.000 1.175 126 M CA -0.856 54.322 55.300 -0.204 0.000 0.890 126 M CB 1.936 34.467 32.600 -0.115 0.000 1.710 126 M HN -0.134 nan 8.290 nan 0.000 0.453 127 Y N 2.405 122.680 120.300 -0.042 0.000 2.713 127 Y HA -0.079 4.471 4.550 -0.000 0.000 0.341 127 Y C 1.570 177.437 175.900 -0.054 0.000 1.167 127 Y CA 0.062 58.152 58.100 -0.017 0.000 1.503 127 Y CB 0.179 38.589 38.460 -0.084 0.000 1.199 127 Y HN 0.648 nan 8.280 nan 0.000 0.525 128 K N 2.526 123.027 120.400 0.168 0.000 2.103 128 K HA -0.279 4.040 4.320 -0.000 0.000 0.207 128 K C 1.573 178.238 176.600 0.108 0.000 1.048 128 K CA 2.076 58.427 56.287 0.106 0.000 0.930 128 K CB -0.431 32.128 32.500 0.097 0.000 0.716 128 K HN 0.847 nan 8.250 nan 0.000 0.444 129 H N 0.901 120.025 119.070 0.089 0.000 2.491 129 H HA 0.062 4.618 4.556 -0.000 0.000 0.290 129 H C 1.068 176.431 175.328 0.058 0.000 1.050 129 H CA 1.078 57.157 56.048 0.052 0.000 1.309 129 H CB -0.004 29.772 29.762 0.025 0.000 1.392 129 H HN 0.310 nan 8.280 nan 0.000 0.554 130 K N 0.278 120.416 120.400 -0.437 0.000 2.262 130 K HA 0.157 4.477 4.320 -0.000 0.000 0.200 130 K C 2.434 179.006 176.600 -0.047 0.000 1.049 130 K CA 0.144 56.264 56.287 -0.278 0.000 0.979 130 K CB 0.432 32.758 32.500 -0.291 0.000 0.773 130 K HN 0.181 nan 8.250 nan 0.000 0.474 131 L N 0.661 121.869 121.223 -0.025 0.000 2.056 131 L HA -0.160 4.180 4.340 -0.000 0.000 0.207 131 L C 2.170 179.061 176.870 0.036 0.000 1.078 131 L CA 0.839 55.687 54.840 0.013 0.000 0.749 131 L CB -0.311 41.740 42.059 -0.012 0.000 0.901 131 L HN -0.049 nan 8.230 nan 0.000 0.433 132 V N -0.370 119.554 119.914 0.017 0.000 2.407 132 V HA -0.291 3.829 4.120 -0.000 0.000 0.248 132 V C 2.032 178.137 176.094 0.018 0.000 1.055 132 V CA 1.784 64.090 62.300 0.010 0.000 1.049 132 V CB -0.508 31.331 31.823 0.027 0.000 0.662 132 V HN 0.426 nan 8.190 nan 0.000 0.455 133 D N -0.577 119.844 120.400 0.035 0.000 2.097 133 D HA -0.144 4.496 4.640 -0.000 0.000 0.197 133 D C 1.862 178.212 176.300 0.083 0.000 0.984 133 D CA 1.106 55.133 54.000 0.045 0.000 0.826 133 D CB -0.309 40.506 40.800 0.025 0.000 0.973 133 D HN 0.423 nan 8.370 nan 0.000 0.460 134 F N 1.479 121.421 119.950 -0.014 0.000 2.091 134 F HA -0.257 4.270 4.527 -0.000 0.000 0.299 134 F C 2.176 178.003 175.800 0.045 0.000 1.103 134 F CA 1.194 59.221 58.000 0.043 0.000 1.228 134 F CB -0.342 38.647 39.000 -0.018 0.000 0.984 134 F HN -0.198 nan 8.300 nan 0.000 0.477 135 V N 0.787 120.652 119.914 -0.083 0.000 2.332 135 V HA -0.332 3.788 4.120 -0.000 0.000 0.248 135 V C 2.443 178.471 176.094 -0.109 0.000 1.055 135 V CA 1.708 63.852 62.300 -0.260 0.000 1.038 135 V CB -0.714 30.933 31.823 -0.294 0.000 0.651 135 V HN 0.349 nan 8.190 nan 0.000 0.450 136 I N 0.046 120.581 120.570 -0.058 0.000 2.315 136 I HA -0.196 3.973 4.170 -0.000 0.000 0.248 136 I C 2.430 178.541 176.117 -0.010 0.000 1.117 136 I CA 1.996 63.278 61.300 -0.029 0.000 1.404 136 I CB -1.525 36.467 38.000 -0.014 0.000 1.071 136 I HN 0.464 nan 8.210 nan 0.000 0.419 137 H N 0.918 119.919 119.070 -0.115 0.000 2.387 137 H HA -0.254 4.302 4.556 -0.000 0.000 0.299 137 H C 2.118 177.361 175.328 -0.142 0.000 1.090 137 H CA 1.850 57.824 56.048 -0.124 0.000 1.332 137 H CB -0.465 29.209 29.762 -0.147 0.000 1.386 137 H HN 0.208 nan 8.280 nan 0.000 0.516 138 F N 0.341 119.995 119.950 -0.493 0.000 2.102 138 F HA -0.181 4.345 4.527 -0.000 0.000 0.298 138 F C 2.350 178.019 175.800 -0.218 0.000 1.105 138 F CA 1.786 59.521 58.000 -0.442 0.000 1.239 138 F CB -0.335 38.419 39.000 -0.409 0.000 0.991 138 F HN 0.190 nan 8.300 nan 0.000 0.474 139 M N 0.077 119.666 119.600 -0.018 0.000 2.080 139 M HA -0.240 4.240 4.480 -0.000 0.000 0.260 139 M C 2.131 178.352 176.300 -0.131 0.000 1.068 139 M CA 2.092 57.366 55.300 -0.043 0.000 1.109 139 M CB -0.625 32.009 32.600 0.056 0.000 1.342 139 M HN 0.173 nan 8.290 nan 0.000 0.405 140 E N -0.180 119.944 120.200 -0.126 0.000 2.110 140 E HA -0.180 4.170 4.350 -0.000 0.000 0.193 140 E C 1.980 178.480 176.600 -0.166 0.000 0.988 140 E CA 0.885 57.220 56.400 -0.108 0.000 0.804 140 E CB -0.042 29.613 29.700 -0.076 0.000 0.745 140 E HN 0.428 nan 8.360 nan 0.000 0.458 141 E N 0.575 120.595 120.200 -0.301 0.000 2.216 141 E HA -0.119 4.230 4.350 -0.000 0.000 0.192 141 E C 2.273 178.749 176.600 -0.207 0.000 0.988 141 E CA 0.542 56.770 56.400 -0.286 0.000 0.834 141 E CB -0.104 29.321 29.700 -0.458 0.000 0.772 141 E HN 0.500 nan 8.360 nan 0.000 0.479 142 I N -0.993 119.395 120.570 -0.304 0.000 2.439 142 I HA -0.129 4.041 4.170 -0.000 0.000 0.251 142 I C 1.563 177.659 176.117 -0.036 0.000 1.139 142 I CA 1.179 62.379 61.300 -0.166 0.000 1.438 142 I CB -0.231 37.512 38.000 -0.428 0.000 1.085 142 I HN -0.238 nan 8.210 nan 0.000 0.427 143 D N 2.236 122.593 120.400 -0.072 0.000 2.117 143 D HA -0.137 4.503 4.640 -0.000 0.000 0.197 143 D C 2.168 178.452 176.300 -0.027 0.000 0.987 143 D CA 1.334 55.316 54.000 -0.029 0.000 0.829 143 D CB -0.082 40.705 40.800 -0.022 0.000 0.961 143 D HN 0.495 nan 8.370 nan 0.000 0.460 144 K N 0.474 120.848 120.400 -0.043 0.000 2.057 144 K HA -0.158 4.162 4.320 -0.000 0.000 0.207 144 K C 2.053 178.624 176.600 -0.049 0.000 1.049 144 K CA 0.855 57.117 56.287 -0.041 0.000 0.931 144 K CB -0.009 32.464 32.500 -0.045 0.000 0.714 144 K HN -0.055 nan 8.250 nan 0.000 0.440 145 E N 1.571 121.740 120.200 -0.051 0.000 2.077 145 E HA -0.122 4.228 4.350 -0.000 0.000 0.193 145 E C 1.746 178.269 176.600 -0.127 0.000 0.989 145 E CA 1.162 57.497 56.400 -0.109 0.000 0.800 145 E CB -0.191 29.434 29.700 -0.124 0.000 0.746 145 E HN 0.231 nan 8.360 nan 0.000 0.452 146 I N 0.082 120.622 120.570 -0.050 0.000 2.286 146 I HA -0.269 3.901 4.170 -0.000 0.000 0.248 146 I C 2.143 178.233 176.117 -0.045 0.000 1.115 146 I CA 1.139 62.419 61.300 -0.034 0.000 1.392 146 I CB -0.199 37.818 38.000 0.029 0.000 1.065 146 I HN 0.067 nan 8.210 nan 0.000 0.418 147 S N 0.103 115.780 115.700 -0.040 0.000 2.357 147 S HA -0.121 4.348 4.470 -0.000 0.000 0.221 147 S C 1.878 176.449 174.600 -0.048 0.000 1.031 147 S CA 0.873 59.051 58.200 -0.036 0.000 0.982 147 S CB -0.155 63.029 63.200 -0.028 0.000 0.853 147 S HN 0.384 nan 8.310 nan 0.000 0.458 148 E N 1.351 121.513 120.200 -0.062 0.000 2.085 148 E HA -0.117 4.232 4.350 -0.000 0.000 0.194 148 E C 2.001 178.552 176.600 -0.083 0.000 0.994 148 E CA 1.059 57.417 56.400 -0.070 0.000 0.801 148 E CB -0.345 29.305 29.700 -0.083 0.000 0.743 148 E HN 0.545 nan 8.360 nan 0.000 0.453 149 M N 0.259 119.794 119.600 -0.108 0.000 2.099 149 M HA -0.142 4.338 4.480 -0.000 0.000 0.262 149 M C 2.443 178.699 176.300 -0.073 0.000 1.067 149 M CA 1.288 56.520 55.300 -0.113 0.000 1.124 149 M CB -0.310 32.198 32.600 -0.153 0.000 1.353 149 M HN -0.065 nan 8.290 nan 0.000 0.410 150 K N 1.093 121.459 120.400 -0.057 0.000 2.044 150 K HA -0.177 4.142 4.320 -0.000 0.000 0.210 150 K C 1.773 178.352 176.600 -0.035 0.000 1.049 150 K CA 1.437 57.701 56.287 -0.038 0.000 0.927 150 K CB -0.180 32.303 32.500 -0.028 0.000 0.713 150 K HN 0.294 nan 8.250 nan 0.000 0.443 151 L N 0.198 121.399 121.223 -0.036 0.000 2.027 151 L HA -0.169 4.171 4.340 -0.000 0.000 0.206 151 L C 2.515 179.366 176.870 -0.032 0.000 1.074 151 L CA 1.181 56.003 54.840 -0.030 0.000 0.745 151 L CB -0.568 41.474 42.059 -0.029 0.000 0.898 151 L HN 0.194 nan 8.230 nan 0.000 0.433 152 S N -0.028 115.647 115.700 -0.041 0.000 2.359 152 S HA -0.188 4.282 4.470 -0.000 0.000 0.223 152 S C 2.055 176.635 174.600 -0.035 0.000 1.039 152 S CA 1.613 59.789 58.200 -0.041 0.000 1.042 152 S CB -0.389 62.777 63.200 -0.057 0.000 0.915 152 S HN 0.186 nan 8.310 nan 0.000 0.439 153 V N 2.213 122.105 119.914 -0.037 0.000 2.287 153 V HA -0.233 3.886 4.120 -0.000 0.000 0.248 153 V C 1.967 178.048 176.094 -0.022 0.000 1.053 153 V CA 2.077 64.359 62.300 -0.030 0.000 1.027 153 V CB -1.071 30.733 31.823 -0.031 0.000 0.646 153 V HN 0.427 nan 8.190 nan 0.000 0.447 154 N N 0.260 118.948 118.700 -0.020 0.000 2.120 154 N HA -0.108 4.632 4.740 -0.000 0.000 0.188 154 N C 1.894 177.397 175.510 -0.011 0.000 1.024 154 N CA 1.392 54.433 53.050 -0.014 0.000 0.852 154 N CB -0.434 38.044 38.487 -0.013 0.000 1.003 154 N HN 0.478 nan 8.380 nan 0.000 0.424 155 A N 1.833 124.645 122.820 -0.014 0.000 1.883 155 A HA -0.229 4.091 4.320 -0.000 0.000 0.217 155 A C 2.096 179.675 177.584 -0.008 0.000 1.186 155 A CA 1.817 53.848 52.037 -0.011 0.000 0.624 155 A CB -0.595 18.396 19.000 -0.015 0.000 0.822 155 A HN 0.455 nan 8.150 nan 0.000 0.444 156 R N -0.758 119.735 120.500 -0.011 0.000 2.119 156 R HA 0.198 4.538 4.340 -0.000 0.000 0.222 156 R C 2.169 178.467 176.300 -0.003 0.000 1.088 156 R CA 1.246 57.342 56.100 -0.008 0.000 0.984 156 R CB -0.644 29.648 30.300 -0.013 0.000 0.884 156 R HN 0.304 nan 8.270 nan 0.000 0.447 157 A N 2.072 124.888 122.820 -0.006 0.000 1.933 157 A HA -0.175 4.145 4.320 -0.000 0.000 0.218 157 A C 2.322 179.910 177.584 0.007 0.000 1.175 157 A CA 1.530 53.564 52.037 -0.004 0.000 0.628 157 A CB -0.566 18.429 19.000 -0.008 0.000 0.814 157 A HN 0.437 nan 8.150 nan 0.000 0.444 158 R N -0.238 120.267 120.500 0.008 0.000 2.092 158 R HA -0.006 4.334 4.340 -0.000 0.000 0.231 158 R C 1.823 178.137 176.300 0.025 0.000 1.119 158 R CA 1.579 57.688 56.100 0.016 0.000 0.970 158 R CB -0.348 29.958 30.300 0.011 0.000 0.864 158 R HN 0.555 nan 8.270 nan 0.000 0.440 159 I N 0.092 120.673 120.570 0.019 0.000 2.439 159 I HA -0.185 3.985 4.170 -0.000 0.000 0.251 159 I C 2.027 178.167 176.117 0.038 0.000 1.139 159 I CA 0.635 61.950 61.300 0.025 0.000 1.438 159 I CB -0.046 37.964 38.000 0.016 0.000 1.085 159 I HN 0.043 nan 8.210 nan 0.000 0.427 160 V N 1.090 121.023 119.914 0.032 0.000 2.453 160 V HA -0.200 3.920 4.120 -0.000 0.000 0.247 160 V C 2.711 178.849 176.094 0.074 0.000 1.048 160 V CA 1.840 64.164 62.300 0.040 0.000 1.049 160 V CB -0.657 31.171 31.823 0.008 0.000 0.672 160 V HN 0.457 nan 8.190 nan 0.000 0.457 161 A N -0.041 122.818 122.820 0.065 0.000 1.873 161 A HA -0.212 4.108 4.320 -0.000 0.000 0.215 161 A C 2.140 179.814 177.584 0.151 0.000 1.186 161 A CA 1.775 53.873 52.037 0.100 0.000 0.616 161 A CB -0.402 18.637 19.000 0.065 0.000 0.823 161 A HN 0.618 nan 8.150 nan 0.000 0.442 162 E N -0.725 119.538 120.200 0.104 0.000 2.107 162 E HA -0.185 4.165 4.350 -0.000 0.000 0.191 162 E C 1.955 178.616 176.600 0.101 0.000 0.982 162 E CA 1.091 57.549 56.400 0.096 0.000 0.809 162 E CB -0.111 29.624 29.700 0.058 0.000 0.756 162 E HN 0.663 nan 8.360 nan 0.000 0.459 163 E N 0.405 120.665 120.200 0.099 0.000 2.209 163 E HA -0.188 4.162 4.350 -0.000 0.000 0.196 163 E C 1.374 178.043 176.600 0.114 0.000 0.993 163 E CA 0.882 57.332 56.400 0.084 0.000 0.819 163 E CB -0.120 29.627 29.700 0.077 0.000 0.745 163 E HN 0.257 nan 8.360 nan 0.000 0.477 164 F N -0.805 119.155 119.950 0.017 0.000 2.374 164 F HA 0.082 4.609 4.527 -0.000 0.000 0.291 164 F C 1.504 177.361 175.800 0.094 0.000 1.084 164 F CA 0.313 58.323 58.000 0.018 0.000 1.413 164 F CB 0.138 39.173 39.000 0.058 0.000 1.099 164 F HN 0.045 nan 8.300 nan 0.000 0.534 165 L N 1.150 122.531 121.223 0.265 0.000 2.179 165 L HA -0.097 4.242 4.340 -0.000 0.000 0.208 165 L C 2.296 179.269 176.870 0.170 0.000 1.096 165 L CA 1.660 56.675 54.840 0.291 0.000 0.779 165 L CB -1.394 40.798 42.059 0.222 0.000 0.922 165 L HN 0.253 nan 8.230 nan 0.000 0.443 166 K N -1.175 119.265 120.400 0.068 0.000 2.283 166 K HA -0.106 4.214 4.320 -0.000 0.000 0.202 166 K C 1.424 178.004 176.600 -0.034 0.000 1.048 166 K CA 1.282 57.584 56.287 0.025 0.000 0.948 166 K CB -0.219 32.288 32.500 0.011 0.000 0.742 166 K HN 0.219 nan 8.250 nan 0.000 0.458 167 N N -0.002 118.607 118.700 -0.152 0.000 2.463 167 N HA 0.043 4.783 4.740 -0.000 0.000 0.181 167 N C -0.034 175.290 175.510 -0.311 0.000 1.078 167 N CA 0.334 53.226 53.050 -0.264 0.000 0.902 167 N CB -0.016 38.239 38.487 -0.387 0.000 0.970 167 N HN 0.070 nan 8.380 nan 0.000 0.451 168 F N 0.000 119.848 119.950 -0.169 0.000 2.286 168 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 168 F CA 0.000 57.918 58.000 -0.136 0.000 1.383 168 F CB 0.000 38.925 39.000 -0.125 0.000 1.145 168 F HN 0.000 nan 8.300 nan 0.000 0.574