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 1tyq_1_F DATA FIRST_RESID 3 DATA SEQUENCE ATLRPYLSAV RATLQAALCL ENFSSQVVER HNKPEVEVRS SKELLLQPVT DATA SEQUENCE ISRNEKEKVL IEGSINSVRV SIAVKQADEI EKILCHKFMR FMMMRAENFF DATA SEQUENCE ILRRKPVEGY DISFLITNFH TEQMYKHKLV DFVIHFMEEI DKEISEMKLS DATA SEQUENCE VNARARIVAE EFLKNF 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.598 177.584 0.023 0.000 1.274 3 A CA 0.000 52.047 52.037 0.017 0.000 0.836 3 A CB 0.000 19.006 19.000 0.010 0.000 0.831 4 T N -0.806 113.763 114.554 0.025 0.000 3.043 4 T HA 0.245 4.594 4.350 -0.000 0.000 0.272 4 T C 1.368 176.110 174.700 0.070 0.000 0.990 4 T CA 0.933 63.052 62.100 0.032 0.000 0.897 4 T CB -0.236 68.630 68.868 -0.002 0.000 1.111 4 T HN 0.300 nan 8.240 nan 0.000 0.529 5 L N 1.425 122.694 121.223 0.076 0.000 2.049 5 L HA 0.376 4.715 4.340 -0.000 0.000 0.203 5 L C 2.494 179.450 176.870 0.142 0.000 1.074 5 L CA 1.552 56.470 54.840 0.130 0.000 0.749 5 L CB -0.485 41.627 42.059 0.089 0.000 0.907 5 L HN 0.009 nan 8.230 nan 0.000 0.439 6 R N -0.071 120.480 120.500 0.085 0.000 2.094 6 R HA -0.160 4.179 4.340 -0.000 0.000 0.239 6 R C -0.061 176.281 176.300 0.070 0.000 1.137 6 R CA 2.365 58.502 56.100 0.063 0.000 0.943 6 R CB -1.830 28.496 30.300 0.044 0.000 0.850 6 R HN 0.350 nan 8.270 nan 0.000 0.433 7 P HA -0.141 nan 4.420 nan 0.000 0.217 7 P C 1.022 178.398 177.300 0.126 0.000 1.150 7 P CA 1.010 64.161 63.100 0.085 0.000 0.832 7 P CB -0.294 31.454 31.700 0.079 0.000 0.787 8 Y N 0.576 120.887 120.300 0.018 0.000 2.181 8 Y HA -0.146 4.403 4.550 -0.000 0.000 0.288 8 Y C 1.898 177.813 175.900 0.024 0.000 1.146 8 Y CA 1.430 59.543 58.100 0.022 0.000 1.164 8 Y CB -1.136 37.338 38.460 0.023 0.000 0.982 8 Y HN -0.196 nan 8.280 nan 0.000 0.515 9 L N -1.095 120.074 121.223 -0.089 0.000 2.291 9 L HA -0.139 4.201 4.340 -0.000 0.000 0.214 9 L C 2.403 179.206 176.870 -0.112 0.000 1.120 9 L CA 1.114 55.843 54.840 -0.186 0.000 0.799 9 L CB -0.555 41.466 42.059 -0.063 0.000 0.925 9 L HN 0.101 nan 8.230 nan 0.000 0.446 10 S N -0.061 115.612 115.700 -0.044 0.000 2.406 10 S HA -0.036 4.434 4.470 -0.000 0.000 0.228 10 S C 2.193 176.774 174.600 -0.031 0.000 1.020 10 S CA 1.028 59.214 58.200 -0.023 0.000 0.965 10 S CB 0.005 63.209 63.200 0.005 0.000 0.798 10 S HN 0.478 nan 8.310 nan 0.000 0.488 11 A N 1.004 123.804 122.820 -0.034 0.000 1.897 11 A HA 0.017 4.337 4.320 -0.000 0.000 0.215 11 A C 2.264 179.809 177.584 -0.065 0.000 1.181 11 A CA 1.154 53.177 52.037 -0.024 0.000 0.620 11 A CB -0.797 18.214 19.000 0.019 0.000 0.821 11 A HN 0.326 nan 8.150 nan 0.000 0.443 12 V N 0.302 120.125 119.914 -0.152 0.000 2.343 12 V HA -0.257 3.862 4.120 -0.000 0.000 0.247 12 V C 2.654 178.689 176.094 -0.099 0.000 1.051 12 V CA 2.285 64.484 62.300 -0.168 0.000 1.036 12 V CB -0.829 30.803 31.823 -0.318 0.000 0.654 12 V HN 0.672 nan 8.190 nan 0.000 0.451 13 R N 0.364 120.813 120.500 -0.085 0.000 2.073 13 R HA -0.170 4.170 4.340 -0.000 0.000 0.234 13 R C 2.330 178.614 176.300 -0.025 0.000 1.134 13 R CA 1.781 57.853 56.100 -0.046 0.000 0.952 13 R CB -0.496 29.786 30.300 -0.030 0.000 0.850 13 R HN 0.460 nan 8.270 nan 0.000 0.433 14 A N 0.104 122.911 122.820 -0.022 0.000 1.908 14 A HA -0.143 4.177 4.320 -0.000 0.000 0.218 14 A C 2.157 179.735 177.584 -0.010 0.000 1.181 14 A CA 2.097 54.128 52.037 -0.010 0.000 0.627 14 A CB -0.882 18.114 19.000 -0.006 0.000 0.818 14 A HN 0.507 nan 8.150 nan 0.000 0.445 15 T N 0.275 114.818 114.554 -0.018 0.000 2.867 15 T HA -0.029 4.321 4.350 -0.000 0.000 0.268 15 T C 1.741 176.432 174.700 -0.015 0.000 1.057 15 T CA 1.372 63.464 62.100 -0.014 0.000 1.136 15 T CB -0.300 68.558 68.868 -0.016 0.000 0.874 15 T HN 0.372 nan 8.240 nan 0.000 0.466 16 L N 0.662 121.872 121.223 -0.021 0.000 2.044 16 L HA -0.038 4.302 4.340 -0.000 0.000 0.205 16 L C 2.922 179.790 176.870 -0.004 0.000 1.075 16 L CA 1.164 55.993 54.840 -0.018 0.000 0.747 16 L CB -0.563 41.478 42.059 -0.031 0.000 0.903 16 L HN 0.228 nan 8.230 nan 0.000 0.435 17 Q N 0.286 120.088 119.800 0.003 0.000 2.152 17 Q HA -0.270 4.070 4.340 -0.000 0.000 0.206 17 Q C 2.204 178.210 176.000 0.010 0.000 0.985 17 Q CA 2.027 57.839 55.803 0.014 0.000 0.863 17 Q CB -0.068 28.680 28.738 0.016 0.000 0.904 17 Q HN 0.538 nan 8.270 nan 0.000 0.422 18 A N 0.264 123.085 122.820 0.003 0.000 1.929 18 A HA 0.015 4.335 4.320 -0.000 0.000 0.216 18 A C 2.173 179.756 177.584 -0.001 0.000 1.176 18 A CA 1.394 53.431 52.037 0.001 0.000 0.628 18 A CB -0.657 18.343 19.000 -0.001 0.000 0.816 18 A HN 0.531 nan 8.150 nan 0.000 0.444 19 A N -0.679 122.140 122.820 -0.003 0.000 1.970 19 A HA 0.257 4.577 4.320 -0.000 0.000 0.216 19 A C 1.366 178.949 177.584 -0.001 0.000 1.170 19 A CA 0.459 52.493 52.037 -0.004 0.000 0.645 19 A CB -0.321 18.675 19.000 -0.006 0.000 0.816 19 A HN 0.382 nan 8.150 nan 0.000 0.447 20 L N 0.845 122.072 121.223 0.006 0.000 2.727 20 L HA 0.097 4.436 4.340 -0.000 0.000 0.237 20 L C -0.817 176.060 176.870 0.013 0.000 1.370 20 L CA -0.466 54.382 54.840 0.013 0.000 1.248 20 L CB -0.365 41.707 42.059 0.022 0.000 1.556 20 L HN 0.297 nan 8.230 nan 0.000 0.420 21 C N 1.673 120.974 119.300 0.002 0.000 2.439 21 C HA 0.469 4.928 4.460 -0.000 0.000 0.298 21 C C 0.453 175.434 174.990 -0.014 0.000 1.094 21 C CA -0.799 58.218 59.018 -0.001 0.000 1.609 21 C CB -0.479 27.259 27.740 -0.003 0.000 1.723 21 C HN 0.419 nan 8.230 nan 0.000 0.423 22 L N 2.476 123.688 121.223 -0.019 0.000 2.304 22 L HA 0.817 5.157 4.340 -0.000 0.000 0.268 22 L C -0.072 176.767 176.870 -0.051 0.000 1.010 22 L CA -0.466 54.352 54.840 -0.038 0.000 0.813 22 L CB 1.545 43.577 42.059 -0.045 0.000 1.315 22 L HN 0.605 nan 8.230 nan 0.000 0.445 23 E N -0.357 119.807 120.200 -0.060 0.000 2.372 23 E HA 0.196 4.546 4.350 -0.000 0.000 0.279 23 E C -1.478 175.078 176.600 -0.073 0.000 0.946 23 E CA -0.849 55.513 56.400 -0.063 0.000 0.769 23 E CB 1.612 31.304 29.700 -0.013 0.000 1.230 23 E HN 0.597 nan 8.360 nan 0.000 0.442 24 N N 2.084 120.705 118.700 -0.132 0.000 2.411 24 N HA 0.020 4.759 4.740 -0.000 0.000 0.261 24 N C -1.448 174.086 175.510 0.040 0.000 1.248 24 N CA 0.221 53.180 53.050 -0.151 0.000 0.885 24 N CB 0.304 38.689 38.487 -0.170 0.000 1.062 24 N HN 0.396 nan 8.380 nan 0.000 0.471 25 F N 2.924 122.821 119.950 -0.089 0.000 2.612 25 F HA 0.269 4.796 4.527 -0.000 0.000 0.332 25 F C -0.475 175.331 175.800 0.011 0.000 1.167 25 F CA -0.598 57.383 58.000 -0.031 0.000 0.970 25 F CB 1.101 40.085 39.000 -0.026 0.000 1.234 25 F HN 0.247 nan 8.300 nan 0.000 0.453 26 S N 2.837 118.313 115.700 -0.373 0.000 2.576 26 S HA 0.145 4.615 4.470 -0.000 0.000 0.276 26 S C 0.043 174.481 174.600 -0.269 0.000 1.339 26 S CA -0.445 57.625 58.200 -0.217 0.000 1.039 26 S CB 1.232 64.311 63.200 -0.203 0.000 0.902 26 S HN 0.693 nan 8.310 nan 0.000 0.516 27 S N 1.369 117.070 115.700 0.003 0.000 2.525 27 S HA 0.003 4.472 4.470 -0.000 0.000 0.285 27 S C 1.285 175.895 174.600 0.016 0.000 1.283 27 S CA -0.389 57.869 58.200 0.097 0.000 1.072 27 S CB 0.228 63.516 63.200 0.146 0.000 0.867 27 S HN 0.754 nan 8.310 nan 0.000 0.492 28 Q N 3.702 123.562 119.800 0.101 0.000 2.392 28 Q HA 0.113 4.453 4.340 -0.000 0.000 0.203 28 Q C 1.040 177.068 176.000 0.046 0.000 0.917 28 Q CA 0.364 56.199 55.803 0.053 0.000 0.939 28 Q CB 0.057 28.875 28.738 0.133 0.000 1.063 28 Q HN 0.563 nan 8.270 nan 0.000 0.516 29 V N 0.300 120.247 119.914 0.055 0.000 2.795 29 V HA 0.085 4.205 4.120 -0.000 0.000 0.243 29 V C 0.696 176.769 176.094 -0.036 0.000 1.069 29 V CA 0.423 62.734 62.300 0.019 0.000 1.089 29 V CB 1.249 33.092 31.823 0.034 0.000 0.756 29 V HN 0.148 nan 8.190 nan 0.000 0.471 30 V N 1.140 121.016 119.914 -0.065 0.000 2.444 30 V HA 0.341 4.461 4.120 -0.000 0.000 0.294 30 V C 0.063 176.053 176.094 -0.173 0.000 1.022 30 V CA -0.904 61.267 62.300 -0.215 0.000 0.850 30 V CB 1.734 33.263 31.823 -0.489 0.000 0.992 30 V HN 0.336 nan 8.190 nan 0.000 0.426 31 E N 5.087 125.198 120.200 -0.148 0.000 2.694 31 E HA -0.055 4.295 4.350 -0.000 0.000 0.250 31 E C 0.711 177.320 176.600 0.016 0.000 0.963 31 E CA 0.430 56.794 56.400 -0.061 0.000 0.949 31 E CB 0.026 29.694 29.700 -0.052 0.000 0.911 31 E HN 0.627 nan 8.360 nan 0.000 0.500 32 R N 2.354 122.881 120.500 0.045 0.000 3.758 32 R HA -0.215 4.125 4.340 -0.000 0.000 0.299 32 R C -0.037 176.377 176.300 0.190 0.000 1.182 32 R CA 0.910 57.063 56.100 0.087 0.000 0.809 32 R CB -1.802 28.539 30.300 0.067 0.000 1.249 32 R HN 0.657 nan 8.270 nan 0.000 0.497 33 H N -0.277 118.794 119.070 0.002 0.000 2.559 33 H HA 0.369 4.925 4.556 -0.000 0.000 0.343 33 H C 0.195 175.544 175.328 0.034 0.000 1.209 33 H CA -0.955 55.103 56.048 0.017 0.000 1.287 33 H CB 1.376 31.153 29.762 0.024 0.000 1.650 33 H HN -0.011 nan 8.280 nan 0.000 0.567 34 N N 1.605 120.390 118.700 0.141 0.000 2.629 34 N HA 0.095 4.835 4.740 -0.000 0.000 0.277 34 N C -1.773 173.824 175.510 0.144 0.000 1.188 34 N CA -0.398 52.743 53.050 0.152 0.000 0.835 34 N CB 1.084 39.667 38.487 0.160 0.000 1.420 34 N HN 0.562 nan 8.380 nan 0.000 0.542 35 K N 2.393 122.897 120.400 0.173 0.000 2.318 35 K HA 0.527 4.846 4.320 -0.000 0.000 0.249 35 K C -2.515 174.169 176.600 0.140 0.000 0.942 35 K CA -1.851 54.519 56.287 0.138 0.000 0.808 35 K CB 2.455 35.032 32.500 0.129 0.000 1.189 35 K HN 0.329 nan 8.250 nan 0.000 0.428 36 P HA -0.026 nan 4.420 nan 0.000 0.264 36 P C -0.061 177.276 177.300 0.062 0.000 1.229 36 P CA 0.199 63.354 63.100 0.091 0.000 0.780 36 P CB 0.766 32.517 31.700 0.085 0.000 0.808 37 E N 2.665 122.887 120.200 0.036 0.000 2.160 37 E HA -0.108 4.242 4.350 -0.000 0.000 0.195 37 E C 1.698 178.296 176.600 -0.003 0.000 0.991 37 E CA 0.844 57.245 56.400 0.002 0.000 0.810 37 E CB -0.558 29.095 29.700 -0.079 0.000 0.742 37 E HN 0.268 nan 8.360 nan 0.000 0.466 38 V N 1.311 121.224 119.914 -0.001 0.000 2.759 38 V HA -0.176 3.943 4.120 -0.000 0.000 0.256 38 V C 1.840 177.943 176.094 0.014 0.000 1.080 38 V CA 1.505 63.806 62.300 0.001 0.000 1.101 38 V CB -0.028 31.797 31.823 0.004 0.000 0.698 38 V HN 0.111 nan 8.190 nan 0.000 0.477 39 E N -0.009 120.206 120.200 0.025 0.000 2.057 39 E HA -0.047 4.303 4.350 -0.000 0.000 0.190 39 E C 2.205 178.823 176.600 0.029 0.000 0.969 39 E CA 1.641 58.058 56.400 0.029 0.000 0.812 39 E CB -0.466 29.256 29.700 0.037 0.000 0.777 39 E HN 0.633 nan 8.360 nan 0.000 0.455 40 V N -0.374 119.562 119.914 0.036 0.000 2.719 40 V HA 0.031 4.150 4.120 -0.000 0.000 0.252 40 V C 0.604 176.716 176.094 0.029 0.000 1.065 40 V CA 0.545 62.869 62.300 0.039 0.000 1.086 40 V CB -0.933 30.925 31.823 0.057 0.000 0.700 40 V HN 0.206 nan 8.190 nan 0.000 0.467 41 R N 1.485 121.997 120.500 0.019 0.000 3.109 41 R HA -0.163 4.177 4.340 -0.000 0.000 0.241 41 R C 0.899 177.207 176.300 0.013 0.000 0.882 41 R CA 0.760 56.866 56.100 0.009 0.000 0.604 41 R CB -2.548 27.757 30.300 0.008 0.000 1.040 41 R HN 0.882 nan 8.270 nan 0.000 0.480 42 S N -2.237 113.474 115.700 0.019 0.000 2.554 42 S HA 0.211 4.681 4.470 -0.000 0.000 0.226 42 S C 0.201 174.814 174.600 0.022 0.000 0.980 42 S CA -0.375 57.839 58.200 0.024 0.000 0.939 42 S CB 0.986 64.207 63.200 0.035 0.000 0.832 42 S HN 0.221 nan 8.310 nan 0.000 0.486 43 S N 2.067 117.773 115.700 0.009 0.000 2.381 43 S HA 0.345 4.815 4.470 -0.000 0.000 0.193 43 S C 0.482 175.069 174.600 -0.021 0.000 1.287 43 S CA -0.887 57.315 58.200 0.003 0.000 1.199 43 S CB 1.182 64.390 63.200 0.013 0.000 1.214 43 S HN 0.093 nan 8.310 nan 0.000 0.444 44 K N 2.180 122.573 120.400 -0.012 0.000 2.144 44 K HA -0.197 4.123 4.320 -0.000 0.000 0.209 44 K C 1.987 178.570 176.600 -0.028 0.000 1.047 44 K CA 1.507 57.784 56.287 -0.016 0.000 0.927 44 K CB -0.152 32.344 32.500 -0.007 0.000 0.716 44 K HN 0.777 nan 8.250 nan 0.000 0.454 45 E N 1.280 121.463 120.200 -0.028 0.000 2.418 45 E HA -0.136 4.214 4.350 -0.000 0.000 0.197 45 E C 1.666 178.222 176.600 -0.073 0.000 1.026 45 E CA 0.705 57.083 56.400 -0.037 0.000 0.862 45 E CB -0.288 29.401 29.700 -0.020 0.000 0.799 45 E HN 0.357 nan 8.360 nan 0.000 0.518 46 L N 0.497 121.656 121.223 -0.107 0.000 2.529 46 L HA 0.249 4.589 4.340 -0.000 0.000 0.223 46 L C 0.988 177.774 176.870 -0.141 0.000 1.113 46 L CA -0.035 54.692 54.840 -0.188 0.000 0.861 46 L CB -0.029 41.849 42.059 -0.301 0.000 1.012 46 L HN -0.012 nan 8.230 nan 0.000 0.461 47 L N 0.868 122.039 121.223 -0.086 0.000 2.312 47 L HA 0.348 4.688 4.340 -0.000 0.000 0.281 47 L C 0.087 176.929 176.870 -0.047 0.000 1.070 47 L CA -0.354 54.450 54.840 -0.060 0.000 0.805 47 L CB 1.385 43.421 42.059 -0.038 0.000 1.174 47 L HN 0.006 nan 8.230 nan 0.000 0.434 48 L N 1.412 122.611 121.223 -0.041 0.000 2.567 48 L HA 0.291 4.631 4.340 -0.000 0.000 0.238 48 L C 0.211 177.070 176.870 -0.018 0.000 1.168 48 L CA -0.649 54.174 54.840 -0.029 0.000 0.817 48 L CB 0.600 42.643 42.059 -0.028 0.000 1.409 48 L HN 0.523 nan 8.230 nan 0.000 0.502 49 Q N 0.805 120.599 119.800 -0.011 0.000 2.286 49 Q HA 0.262 4.602 4.340 -0.000 0.000 0.257 49 Q C -2.362 173.638 176.000 -0.001 0.000 0.941 49 Q CA -1.347 54.453 55.803 -0.004 0.000 0.912 49 Q CB 1.031 29.769 28.738 -0.000 0.000 1.192 49 Q HN 0.112 nan 8.270 nan 0.000 0.410 50 P HA 0.105 nan 4.420 nan 0.000 0.276 50 P C -1.363 175.945 177.300 0.014 0.000 1.230 50 P CA -0.285 62.819 63.100 0.006 0.000 0.776 50 P CB 0.758 32.465 31.700 0.012 0.000 0.888 51 V N 0.196 120.118 119.914 0.013 0.000 3.074 51 V HA 0.850 4.970 4.120 -0.000 0.000 0.314 51 V C -0.447 175.668 176.094 0.035 0.000 1.117 51 V CA -0.599 61.715 62.300 0.023 0.000 1.014 51 V CB 2.182 34.016 31.823 0.018 0.000 1.057 51 V HN 0.434 nan 8.190 nan 0.000 0.438 52 T N 2.498 117.084 114.554 0.054 0.000 2.909 52 T HA 0.798 5.148 4.350 -0.000 0.000 0.299 52 T C -1.013 173.746 174.700 0.097 0.000 1.073 52 T CA -0.146 62.005 62.100 0.085 0.000 0.999 52 T CB 1.598 70.532 68.868 0.109 0.000 1.098 52 T HN 0.644 nan 8.240 nan 0.000 0.477 53 I N 2.721 123.373 120.570 0.137 0.000 2.448 53 I HA 0.383 4.552 4.170 -0.000 0.000 0.281 53 I C 0.141 176.463 176.117 0.342 0.000 1.027 53 I CA -0.442 60.969 61.300 0.185 0.000 1.111 53 I CB 1.696 39.764 38.000 0.115 0.000 1.236 53 I HN 0.659 nan 8.210 nan 0.000 0.452 54 S N 5.086 120.936 115.700 0.249 0.000 2.509 54 S HA 0.579 5.049 4.470 -0.000 0.000 0.297 54 S C 0.746 175.333 174.600 -0.021 0.000 1.118 54 S CA -0.821 57.470 58.200 0.151 0.000 1.074 54 S CB 2.425 65.666 63.200 0.068 0.000 1.038 54 S HN 0.704 nan 8.310 nan 0.000 0.498 55 R N 1.825 122.053 120.500 -0.455 0.000 2.080 55 R HA 0.066 4.406 4.340 -0.000 0.000 0.222 55 R C 0.059 176.204 176.300 -0.258 0.000 1.107 55 R CA 1.567 57.294 56.100 -0.623 0.000 0.980 55 R CB -0.126 29.503 30.300 -1.117 0.000 0.879 55 R HN 0.923 nan 8.270 nan 0.000 0.439 56 N N -2.250 116.330 118.700 -0.200 0.000 3.526 56 N HA -0.082 4.658 4.740 -0.000 0.000 0.328 56 N C -0.363 175.106 175.510 -0.069 0.000 1.601 56 N CA -0.536 52.450 53.050 -0.106 0.000 0.834 56 N CB 0.152 38.577 38.487 -0.104 0.000 1.983 56 N HN 0.021 nan 8.380 nan 0.000 0.579 57 E N -0.841 119.329 120.200 -0.049 0.000 2.472 57 E HA 0.003 4.352 4.350 -0.000 0.000 0.200 57 E C 0.423 177.000 176.600 -0.039 0.000 1.046 57 E CA 0.697 57.076 56.400 -0.035 0.000 0.871 57 E CB -0.003 29.680 29.700 -0.029 0.000 0.806 57 E HN 0.303 nan 8.360 nan 0.000 0.533 58 K N 0.950 121.320 120.400 -0.050 0.000 2.309 58 K HA 0.169 4.489 4.320 -0.000 0.000 0.210 58 K C 0.283 176.861 176.600 -0.036 0.000 1.114 58 K CA 0.352 56.612 56.287 -0.044 0.000 0.912 58 K CB 0.317 32.791 32.500 -0.042 0.000 1.198 58 K HN 0.100 nan 8.250 nan 0.000 0.471 59 E N 2.644 122.803 120.200 -0.068 0.000 2.223 59 E HA 0.115 4.464 4.350 -0.000 0.000 0.282 59 E C -0.341 176.240 176.600 -0.033 0.000 1.046 59 E CA 0.072 56.435 56.400 -0.060 0.000 0.857 59 E CB 0.715 30.313 29.700 -0.169 0.000 1.055 59 E HN 0.138 nan 8.360 nan 0.000 0.409 60 K N -0.604 119.899 120.400 0.173 0.000 2.607 60 K HA 0.614 4.934 4.320 -0.000 0.000 0.287 60 K C -1.579 175.251 176.600 0.384 0.000 0.996 60 K CA -0.926 55.542 56.287 0.302 0.000 0.876 60 K CB 1.413 34.043 32.500 0.217 0.000 1.496 60 K HN 0.189 nan 8.250 nan 0.000 0.415 61 V N 1.395 121.505 119.914 0.328 0.000 2.709 61 V HA 0.452 4.572 4.120 -0.000 0.000 0.308 61 V C -1.418 174.732 176.094 0.094 0.000 1.062 61 V CA -0.891 61.522 62.300 0.188 0.000 0.901 61 V CB 1.621 33.503 31.823 0.098 0.000 1.003 61 V HN 0.711 nan 8.190 nan 0.000 0.425 62 L N 6.235 127.410 121.223 -0.079 0.000 2.305 62 L HA 0.705 5.045 4.340 -0.000 0.000 0.284 62 L C -0.829 175.968 176.870 -0.122 0.000 1.013 62 L CA 0.218 54.977 54.840 -0.135 0.000 0.819 62 L CB 1.118 42.950 42.059 -0.379 0.000 1.227 62 L HN 0.578 nan 8.230 nan 0.000 0.417 63 I N 4.831 125.370 120.570 -0.052 0.000 2.382 63 I HA 0.365 4.535 4.170 -0.000 0.000 0.286 63 I C -0.591 175.510 176.117 -0.027 0.000 1.002 63 I CA -0.372 60.907 61.300 -0.036 0.000 1.135 63 I CB 1.540 39.529 38.000 -0.019 0.000 1.288 63 I HN 0.607 nan 8.210 nan 0.000 0.448 64 E N 5.175 125.359 120.200 -0.027 0.000 2.145 64 E HA 0.498 4.848 4.350 -0.000 0.000 0.262 64 E C -0.110 176.483 176.600 -0.012 0.000 0.883 64 E CA -0.497 55.892 56.400 -0.019 0.000 0.748 64 E CB 2.028 31.715 29.700 -0.021 0.000 1.140 64 E HN 0.731 nan 8.360 nan 0.000 0.417 65 G N 1.393 110.185 108.800 -0.014 0.000 2.471 65 G HA2 0.612 4.572 3.960 -0.000 0.000 0.332 65 G HA3 0.612 4.572 3.960 -0.000 0.000 0.332 65 G C -0.401 174.480 174.900 -0.031 0.000 1.176 65 G CA -0.375 44.714 45.100 -0.017 0.000 0.949 65 G HN 0.464 nan 8.290 nan 0.000 0.488 66 S N -0.289 115.385 115.700 -0.043 0.000 2.688 66 S HA 0.367 4.836 4.470 -0.000 0.000 0.275 66 S C 1.029 175.570 174.600 -0.098 0.000 1.175 66 S CA -0.509 57.645 58.200 -0.077 0.000 0.818 66 S CB 1.011 64.164 63.200 -0.079 0.000 1.157 66 S HN 0.608 nan 8.310 nan 0.000 0.482 67 I N 1.532 122.001 120.570 -0.169 0.000 2.335 67 I HA -0.173 3.997 4.170 -0.000 0.000 0.251 67 I C 1.472 177.520 176.117 -0.115 0.000 1.129 67 I CA 2.099 63.290 61.300 -0.182 0.000 1.402 67 I CB -0.305 37.472 38.000 -0.372 0.000 1.069 67 I HN 0.860 nan 8.210 nan 0.000 0.424 68 N N -1.457 117.184 118.700 -0.098 0.000 2.143 68 N HA 0.097 4.837 4.740 -0.000 0.000 0.222 68 N C -0.364 175.130 175.510 -0.028 0.000 1.264 68 N CA -0.013 53.005 53.050 -0.053 0.000 0.897 68 N CB 0.657 39.140 38.487 -0.006 0.000 1.092 68 N HN 0.159 nan 8.380 nan 0.000 0.516 69 S N -0.385 115.306 115.700 -0.015 0.000 2.547 69 S HA 0.569 5.038 4.470 -0.000 0.000 0.270 69 S C -1.178 173.434 174.600 0.020 0.000 1.150 69 S CA -0.654 57.559 58.200 0.022 0.000 0.850 69 S CB 2.331 65.558 63.200 0.045 0.000 1.118 69 S HN -0.056 nan 8.310 nan 0.000 0.461 70 V N 1.460 121.401 119.914 0.046 0.000 2.577 70 V HA 0.617 4.737 4.120 -0.000 0.000 0.303 70 V C -0.225 175.902 176.094 0.055 0.000 1.042 70 V CA -0.648 61.674 62.300 0.036 0.000 0.872 70 V CB 1.752 33.594 31.823 0.031 0.000 0.998 70 V HN 0.969 nan 8.190 nan 0.000 0.423 71 R N 3.093 123.612 120.500 0.032 0.000 2.346 71 R HA 0.800 5.140 4.340 -0.000 0.000 0.311 71 R C -1.545 174.763 176.300 0.014 0.000 0.983 71 R CA -0.338 55.782 56.100 0.033 0.000 0.880 71 R CB 1.727 32.030 30.300 0.006 0.000 1.100 71 R HN 0.567 nan 8.270 nan 0.000 0.453 72 V N 3.049 122.998 119.914 0.058 0.000 2.483 72 V HA 0.397 4.516 4.120 -0.000 0.000 0.297 72 V C -0.729 175.385 176.094 0.033 0.000 1.027 72 V CA -0.739 61.592 62.300 0.051 0.000 0.855 72 V CB 1.947 33.838 31.823 0.114 0.000 0.995 72 V HN 0.792 nan 8.190 nan 0.000 0.424 73 S N 5.592 121.207 115.700 -0.142 0.000 2.519 73 S HA 0.721 5.191 4.470 -0.000 0.000 0.309 73 S C -0.481 174.059 174.600 -0.099 0.000 1.100 73 S CA -0.417 57.632 58.200 -0.252 0.000 1.059 73 S CB 1.289 64.011 63.200 -0.797 0.000 1.008 73 S HN 0.557 nan 8.310 nan 0.000 0.478 74 I N 2.383 123.042 120.570 0.150 0.000 2.377 74 I HA 0.556 4.726 4.170 -0.000 0.000 0.293 74 I C 0.104 176.425 176.117 0.340 0.000 0.987 74 I CA -0.808 60.654 61.300 0.269 0.000 1.185 74 I CB 1.572 39.743 38.000 0.285 0.000 1.341 74 I HN 0.660 nan 8.210 nan 0.000 0.455 75 A N 6.944 129.972 122.820 0.346 0.000 2.341 75 A HA 0.612 4.931 4.320 -0.000 0.000 0.326 75 A C -0.140 177.531 177.584 0.145 0.000 1.402 75 A CA -0.469 51.694 52.037 0.210 0.000 0.957 75 A CB 0.241 19.318 19.000 0.129 0.000 1.151 75 A HN 0.481 nan 8.150 nan 0.000 0.533 76 V N 2.391 122.370 119.914 0.110 0.000 3.051 76 V HA 0.109 4.229 4.120 -0.000 0.000 0.306 76 V C 0.948 177.070 176.094 0.046 0.000 1.083 76 V CA -0.381 61.965 62.300 0.078 0.000 1.104 76 V CB 1.013 32.870 31.823 0.058 0.000 1.027 76 V HN 0.865 nan 8.190 nan 0.000 0.483 77 K N 2.623 123.042 120.400 0.032 0.000 2.339 77 K HA 0.292 4.612 4.320 -0.000 0.000 0.286 77 K C -0.630 175.976 176.600 0.010 0.000 1.050 77 K CA -0.094 56.199 56.287 0.010 0.000 0.956 77 K CB 0.324 32.825 32.500 0.002 0.000 0.990 77 K HN 0.727 nan 8.250 nan 0.000 0.475 78 Q N 3.243 123.045 119.800 0.004 0.000 2.786 78 Q HA 0.241 4.581 4.340 -0.000 0.000 0.240 78 Q C -0.104 175.894 176.000 -0.004 0.000 0.928 78 Q CA -0.385 55.421 55.803 0.005 0.000 0.721 78 Q CB 1.863 30.608 28.738 0.013 0.000 1.318 78 Q HN 0.804 nan 8.270 nan 0.000 0.474 79 A N 2.219 125.034 122.820 -0.008 0.000 2.119 79 A HA -0.004 4.316 4.320 -0.000 0.000 0.217 79 A C 0.376 177.953 177.584 -0.011 0.000 1.153 79 A CA 1.677 53.707 52.037 -0.012 0.000 0.692 79 A CB -0.037 18.955 19.000 -0.013 0.000 0.799 79 A HN 0.763 nan 8.150 nan 0.000 0.458 80 D N -4.172 116.222 120.400 -0.009 0.000 2.713 80 D HA 0.200 4.840 4.640 -0.000 0.000 0.306 80 D C 0.228 176.523 176.300 -0.009 0.000 1.299 80 D CA -0.380 53.614 54.000 -0.010 0.000 0.823 80 D CB -0.163 40.630 40.800 -0.012 0.000 1.353 80 D HN -0.060 nan 8.370 nan 0.000 0.447 81 E N -0.380 119.813 120.200 -0.011 0.000 2.049 81 E HA -0.185 4.165 4.350 -0.000 0.000 0.198 81 E C 1.761 178.356 176.600 -0.009 0.000 1.007 81 E CA 1.316 57.708 56.400 -0.012 0.000 0.809 81 E CB -0.097 29.594 29.700 -0.015 0.000 0.749 81 E HN 0.499 nan 8.360 nan 0.000 0.450 82 I N 0.847 121.411 120.570 -0.010 0.000 2.454 82 I HA -0.259 3.911 4.170 -0.000 0.000 0.254 82 I C 2.055 178.170 176.117 -0.003 0.000 1.156 82 I CA 1.324 62.618 61.300 -0.009 0.000 1.433 82 I CB 0.058 38.050 38.000 -0.014 0.000 1.082 82 I HN 0.133 nan 8.210 nan 0.000 0.432 83 E N 0.655 120.853 120.200 -0.002 0.000 2.072 83 E HA -0.261 4.088 4.350 -0.000 0.000 0.190 83 E C 2.141 178.754 176.600 0.021 0.000 0.982 83 E CA 0.905 57.307 56.400 0.004 0.000 0.803 83 E CB 0.006 29.705 29.700 -0.001 0.000 0.755 83 E HN 0.363 nan 8.360 nan 0.000 0.453 84 K N 1.118 121.530 120.400 0.019 0.000 2.032 84 K HA -0.205 4.115 4.320 -0.000 0.000 0.209 84 K C 2.265 178.899 176.600 0.058 0.000 1.048 84 K CA 1.808 58.114 56.287 0.033 0.000 0.927 84 K CB -0.259 32.247 32.500 0.010 0.000 0.712 84 K HN 0.196 nan 8.250 nan 0.000 0.441 85 I N -1.113 119.478 120.570 0.035 0.000 2.546 85 I HA -0.118 4.052 4.170 -0.000 0.000 0.255 85 I C 1.817 177.987 176.117 0.089 0.000 1.163 85 I CA 1.002 62.331 61.300 0.049 0.000 1.457 85 I CB -0.088 37.918 38.000 0.009 0.000 1.092 85 I HN 0.072 nan 8.210 nan 0.000 0.434 86 L N 0.019 121.278 121.223 0.060 0.000 2.044 86 L HA -0.174 4.166 4.340 -0.000 0.000 0.205 86 L C 2.842 179.777 176.870 0.108 0.000 1.075 86 L CA 1.498 56.369 54.840 0.053 0.000 0.747 86 L CB -0.622 41.440 42.059 0.004 0.000 0.903 86 L HN 0.575 nan 8.230 nan 0.000 0.435 87 C N -0.675 118.692 119.300 0.113 0.000 2.432 87 C HA -0.252 4.208 4.460 -0.000 0.000 0.277 87 C C 2.933 178.015 174.990 0.154 0.000 1.249 87 C CA 1.016 60.118 59.018 0.139 0.000 1.725 87 C CB -1.032 26.766 27.740 0.097 0.000 2.028 87 C HN 0.571 nan 8.230 nan 0.000 0.477 88 H N 0.366 119.476 119.070 0.065 0.000 2.421 88 H HA -0.086 4.470 4.556 -0.000 0.000 0.298 88 H C 2.173 177.552 175.328 0.084 0.000 1.087 88 H CA 1.849 57.931 56.048 0.056 0.000 1.330 88 H CB -0.126 29.658 29.762 0.036 0.000 1.388 88 H HN 0.553 nan 8.280 nan 0.000 0.526 89 K N -0.712 119.821 120.400 0.222 0.000 2.116 89 K HA -0.083 4.236 4.320 -0.000 0.000 0.203 89 K C 2.037 178.789 176.600 0.253 0.000 1.052 89 K CA 0.714 57.126 56.287 0.207 0.000 0.952 89 K CB -0.075 32.527 32.500 0.170 0.000 0.729 89 K HN 0.080 nan 8.250 nan 0.000 0.446 90 F N 1.757 121.727 119.950 0.034 0.000 2.113 90 F HA -0.146 4.380 4.527 -0.001 0.000 0.297 90 F C 1.908 177.745 175.800 0.061 0.000 1.103 90 F CA 1.266 59.283 58.000 0.029 0.000 1.248 90 F CB -0.222 38.755 39.000 -0.038 0.000 0.999 90 F HN -0.072 nan 8.300 nan 0.000 0.475 91 M N -0.001 119.578 119.600 -0.035 0.000 2.108 91 M HA -0.196 4.283 4.480 -0.000 0.000 0.261 91 M C 2.358 178.564 176.300 -0.157 0.000 1.066 91 M CA 1.516 56.702 55.300 -0.190 0.000 1.107 91 M CB -1.586 30.914 32.600 -0.166 0.000 1.356 91 M HN 0.163 nan 8.290 nan 0.000 0.406 92 R N -0.543 119.887 120.500 -0.117 0.000 2.096 92 R HA -0.171 4.169 4.340 -0.000 0.000 0.235 92 R C 2.242 178.543 176.300 0.000 0.000 1.127 92 R CA 1.247 57.287 56.100 -0.099 0.000 0.968 92 R CB -0.376 29.871 30.300 -0.088 0.000 0.861 92 R HN 0.262 nan 8.270 nan 0.000 0.440 93 F N 0.930 120.866 119.950 -0.024 0.000 2.102 93 F HA -0.204 4.323 4.527 -0.000 0.000 0.298 93 F C 2.079 177.867 175.800 -0.020 0.000 1.105 93 F CA 1.800 59.822 58.000 0.037 0.000 1.239 93 F CB -0.041 39.065 39.000 0.177 0.000 0.991 93 F HN -0.019 nan 8.300 nan 0.000 0.474 94 M N -0.710 118.941 119.600 0.084 0.000 2.156 94 M HA -0.205 4.275 4.480 -0.000 0.000 0.264 94 M C 2.264 178.403 176.300 -0.268 0.000 1.067 94 M CA 1.572 56.799 55.300 -0.122 0.000 1.131 94 M CB -0.445 31.947 32.600 -0.348 0.000 1.368 94 M HN 0.204 nan 8.290 nan 0.000 0.416 95 M N -0.312 119.133 119.600 -0.259 0.000 2.159 95 M HA -0.222 4.258 4.480 -0.000 0.000 0.263 95 M C 2.367 178.562 176.300 -0.175 0.000 1.063 95 M CA 1.494 56.650 55.300 -0.241 0.000 1.110 95 M CB -0.489 31.987 32.600 -0.207 0.000 1.374 95 M HN 0.371 nan 8.290 nan 0.000 0.411 96 M N 0.143 119.641 119.600 -0.170 0.000 2.358 96 M HA -0.166 4.314 4.480 -0.000 0.000 0.264 96 M C 0.980 177.193 176.300 -0.146 0.000 1.064 96 M CA 1.673 56.881 55.300 -0.154 0.000 1.093 96 M CB -0.009 32.478 32.600 -0.187 0.000 1.401 96 M HN 0.129 nan 8.290 nan 0.000 0.440 97 R N -0.540 119.867 120.500 -0.155 0.000 2.552 97 R HA 0.279 4.619 4.340 -0.000 0.000 0.314 97 R C 1.538 177.840 176.300 0.003 0.000 1.041 97 R CA 0.226 56.281 56.100 -0.075 0.000 1.076 97 R CB 0.053 30.315 30.300 -0.065 0.000 1.290 97 R HN 0.304 nan 8.270 nan 0.000 0.563 98 A N 1.359 124.150 122.820 -0.049 0.000 2.076 98 A HA -0.197 4.123 4.320 -0.000 0.000 0.220 98 A C 1.702 179.320 177.584 0.057 0.000 1.160 98 A CA 1.278 53.301 52.037 -0.024 0.000 0.653 98 A CB -0.109 18.842 19.000 -0.081 0.000 0.801 98 A HN 0.363 nan 8.150 nan 0.000 0.455 99 E N -0.334 119.898 120.200 0.054 0.000 2.274 99 E HA -0.093 4.257 4.350 -0.000 0.000 0.194 99 E C 1.039 177.720 176.600 0.134 0.000 0.996 99 E CA 0.692 57.146 56.400 0.089 0.000 0.840 99 E CB -0.050 29.683 29.700 0.054 0.000 0.772 99 E HN 0.571 nan 8.360 nan 0.000 0.491 100 N N -0.281 118.482 118.700 0.104 0.000 2.392 100 N HA -0.017 4.723 4.740 -0.000 0.000 0.177 100 N C 0.148 175.611 175.510 -0.078 0.000 1.066 100 N CA 0.433 53.532 53.050 0.081 0.000 0.895 100 N CB 0.246 38.767 38.487 0.057 0.000 0.988 100 N HN 0.065 nan 8.380 nan 0.000 0.457 101 F N 1.604 121.415 119.950 -0.230 0.000 2.983 101 F HA 0.139 4.666 4.527 -0.000 0.000 0.307 101 F C 0.522 176.022 175.800 -0.499 0.000 1.218 101 F CA -0.923 56.812 58.000 -0.441 0.000 1.323 101 F CB -0.485 38.378 39.000 -0.228 0.000 0.989 101 F HN -0.148 nan 8.300 nan 0.000 0.509 102 F N -0.204 119.786 119.950 0.067 0.000 2.287 102 F HA -0.300 4.227 4.527 -0.000 0.000 0.298 102 F C 1.492 177.286 175.800 -0.011 0.000 1.021 102 F CA 1.243 59.270 58.000 0.044 0.000 1.402 102 F CB -1.749 37.279 39.000 0.048 0.000 1.117 102 F HN 0.264 nan 8.300 nan 0.000 0.553 103 I N -2.613 117.915 120.570 -0.071 0.000 3.976 103 I HA 0.329 4.499 4.170 -0.000 0.000 0.337 103 I C 0.268 176.482 176.117 0.162 0.000 1.359 103 I CA -0.247 61.053 61.300 -0.000 0.000 1.098 103 I CB 0.054 37.983 38.000 -0.118 0.000 1.027 103 I HN 0.033 nan 8.210 nan 0.000 0.394 104 L N 2.110 123.357 121.223 0.040 0.000 2.357 104 L HA 0.475 4.814 4.340 -0.000 0.000 0.273 104 L C 0.258 177.033 176.870 -0.158 0.000 1.080 104 L CA -0.501 54.201 54.840 -0.230 0.000 0.803 104 L CB 1.553 43.327 42.059 -0.475 0.000 1.174 104 L HN 0.243 nan 8.230 nan 0.000 0.443 105 R N 1.397 121.762 120.500 -0.227 0.000 2.349 105 R HA 0.236 4.576 4.340 -0.000 0.000 0.299 105 R C 0.930 177.137 176.300 -0.155 0.000 1.027 105 R CA -0.358 55.662 56.100 -0.133 0.000 0.958 105 R CB 1.022 31.254 30.300 -0.113 0.000 1.047 105 R HN 0.543 nan 8.270 nan 0.000 0.468 106 R N 1.728 122.169 120.500 -0.098 0.000 2.193 106 R HA -0.075 4.265 4.340 -0.000 0.000 0.229 106 R C -0.009 176.233 176.300 -0.097 0.000 1.110 106 R CA 1.332 57.375 56.100 -0.096 0.000 0.988 106 R CB 0.116 30.381 30.300 -0.058 0.000 0.871 106 R HN 0.380 nan 8.270 nan 0.000 0.458 107 K N 0.041 120.391 120.400 -0.084 0.000 2.498 107 K HA 0.337 4.657 4.320 -0.000 0.000 0.254 107 K C -2.697 173.866 176.600 -0.062 0.000 0.933 107 K CA -1.951 54.296 56.287 -0.066 0.000 0.806 107 K CB 2.818 35.298 32.500 -0.033 0.000 1.301 107 K HN -0.188 nan 8.250 nan 0.000 0.432 108 P HA 0.184 nan 4.420 nan 0.000 0.280 108 P C -0.361 176.963 177.300 0.040 0.000 1.272 108 P CA -0.598 62.492 63.100 -0.017 0.000 0.819 108 P CB 0.772 32.475 31.700 0.005 0.000 1.122 109 V N 0.803 120.763 119.914 0.078 0.000 2.715 109 V HA -0.012 4.108 4.120 -0.000 0.000 0.299 109 V C 1.139 177.362 176.094 0.216 0.000 1.054 109 V CA -0.026 62.349 62.300 0.125 0.000 1.077 109 V CB -0.343 31.541 31.823 0.102 0.000 0.972 109 V HN 0.653 nan 8.190 nan 0.000 0.484 110 E N 3.296 123.581 120.200 0.143 0.000 2.585 110 E HA 0.245 4.595 4.350 -0.000 0.000 0.252 110 E C 1.095 177.750 176.600 0.092 0.000 0.981 110 E CA 1.049 57.508 56.400 0.099 0.000 0.943 110 E CB -0.162 29.575 29.700 0.062 0.000 0.923 110 E HN 1.008 nan 8.360 nan 0.000 0.486 111 G N 3.000 111.787 108.800 -0.023 0.000 2.179 111 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.220 111 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.220 111 G C -0.653 173.902 174.900 -0.575 0.000 0.990 111 G CA 0.104 45.046 45.100 -0.265 0.000 0.646 111 G HN 0.490 nan 8.290 nan 0.000 0.517 112 Y N -0.236 120.077 120.300 0.022 0.000 2.633 112 Y HA 0.591 5.141 4.550 -0.000 0.000 0.339 112 Y C 0.852 176.759 175.900 0.012 0.000 1.045 112 Y CA -0.784 57.331 58.100 0.025 0.000 1.098 112 Y CB 1.194 39.671 38.460 0.028 0.000 1.296 112 Y HN -0.063 nan 8.280 nan 0.000 0.494 113 D N 0.318 120.817 120.400 0.165 0.000 2.277 113 D HA 0.106 4.746 4.640 -0.000 0.000 0.209 113 D C -0.380 175.929 176.300 0.016 0.000 0.970 113 D CA 1.373 55.417 54.000 0.072 0.000 0.874 113 D CB 1.004 41.845 40.800 0.068 0.000 0.982 113 D HN 0.259 nan 8.370 nan 0.000 0.504 114 I N -0.285 120.305 120.570 0.033 0.000 2.841 114 I HA 0.203 4.373 4.170 -0.000 0.000 0.298 114 I C -1.612 174.426 176.117 -0.132 0.000 1.304 114 I CA -0.415 60.826 61.300 -0.098 0.000 1.019 114 I CB 2.406 40.348 38.000 -0.098 0.000 1.282 114 I HN -0.374 nan 8.210 nan 0.000 0.432 115 S N 5.236 120.767 115.700 -0.281 0.000 2.536 115 S HA 0.735 5.205 4.470 -0.000 0.000 0.287 115 S C -1.184 173.162 174.600 -0.423 0.000 1.101 115 S CA -0.335 57.721 58.200 -0.240 0.000 0.950 115 S CB 1.152 64.280 63.200 -0.121 0.000 1.056 115 S HN 0.343 nan 8.310 nan 0.000 0.481 116 F N 1.710 121.604 119.950 -0.094 0.000 2.470 116 F HA 0.716 5.243 4.527 -0.001 0.000 0.329 116 F C -0.293 175.490 175.800 -0.029 0.000 1.072 116 F CA -0.940 57.012 58.000 -0.080 0.000 0.989 116 F CB 1.309 40.262 39.000 -0.078 0.000 1.193 116 F HN 0.305 nan 8.300 nan 0.000 0.481 117 L N 4.191 125.543 121.223 0.216 0.000 2.485 117 L HA 0.552 4.892 4.340 -0.000 0.000 0.260 117 L C -1.357 175.673 176.870 0.266 0.000 0.998 117 L CA -0.255 54.694 54.840 0.180 0.000 0.883 117 L CB 0.668 42.807 42.059 0.134 0.000 1.196 117 L HN 0.441 nan 8.230 nan 0.000 0.443 118 I N 4.208 124.923 120.570 0.242 0.000 2.321 118 I HA 0.441 4.611 4.170 -0.000 0.000 0.291 118 I C 0.663 176.944 176.117 0.273 0.000 0.998 118 I CA -0.278 61.220 61.300 0.331 0.000 1.227 118 I CB 1.616 39.715 38.000 0.166 0.000 1.368 118 I HN 0.692 nan 8.210 nan 0.000 0.466 119 T N 1.322 116.061 114.554 0.309 0.000 2.937 119 T HA 0.211 4.561 4.350 -0.000 0.000 0.283 119 T C 1.212 175.895 174.700 -0.029 0.000 1.012 119 T CA -0.849 61.291 62.100 0.066 0.000 0.997 119 T CB 1.279 70.170 68.868 0.038 0.000 1.136 119 T HN 0.660 nan 8.240 nan 0.000 0.551 120 N N 0.457 119.061 118.700 -0.159 0.000 2.205 120 N HA -0.148 4.592 4.740 -0.000 0.000 0.186 120 N C 1.453 176.743 175.510 -0.367 0.000 1.015 120 N CA 1.352 54.230 53.050 -0.288 0.000 0.862 120 N CB -0.703 37.535 38.487 -0.416 0.000 0.986 120 N HN 0.643 nan 8.380 nan 0.000 0.429 121 F N 1.166 121.023 119.950 -0.155 0.000 2.171 121 F HA -0.026 4.501 4.527 -0.000 0.000 0.300 121 F C 2.393 178.107 175.800 -0.144 0.000 1.090 121 F CA 1.191 59.083 58.000 -0.180 0.000 1.293 121 F CB -0.615 38.235 39.000 -0.250 0.000 1.013 121 F HN 0.154 nan 8.300 nan 0.000 0.486 122 H N -0.920 118.216 119.070 0.110 0.000 2.326 122 H HA -0.117 4.438 4.556 -0.001 0.000 0.301 122 H C 2.337 177.663 175.328 -0.004 0.000 1.081 122 H CA 1.632 57.709 56.048 0.049 0.000 1.334 122 H CB -0.395 29.428 29.762 0.101 0.000 1.385 122 H HN 0.214 nan 8.280 nan 0.000 0.504 123 T N -1.292 113.326 114.554 0.107 0.000 3.155 123 T HA -0.051 4.298 4.350 -0.000 0.000 0.264 123 T C 1.522 176.215 174.700 -0.013 0.000 1.160 123 T CA 0.919 63.042 62.100 0.039 0.000 1.075 123 T CB 0.089 68.972 68.868 0.024 0.000 0.921 123 T HN 0.405 nan 8.240 nan 0.000 0.533 124 E N 1.287 121.466 120.200 -0.036 0.000 2.099 124 E HA -0.001 4.349 4.350 -0.000 0.000 0.191 124 E C 2.100 178.652 176.600 -0.080 0.000 0.962 124 E CA 0.555 56.917 56.400 -0.062 0.000 0.826 124 E CB 0.155 29.810 29.700 -0.075 0.000 0.788 124 E HN 0.748 nan 8.360 nan 0.000 0.461 125 Q N -0.020 119.736 119.800 -0.073 0.000 2.204 125 Q HA 0.254 4.593 4.340 -0.000 0.000 0.209 125 Q C -0.118 175.775 176.000 -0.180 0.000 0.861 125 Q CA 0.106 55.834 55.803 -0.124 0.000 0.971 125 Q CB 0.592 29.271 28.738 -0.098 0.000 1.095 125 Q HN 0.129 nan 8.270 nan 0.000 0.486 126 M N 1.021 120.515 119.600 -0.177 0.000 2.284 126 M HA 0.318 4.798 4.480 -0.000 0.000 0.281 126 M C -1.606 174.598 176.300 -0.159 0.000 1.083 126 M CA -0.734 54.449 55.300 -0.194 0.000 0.965 126 M CB 2.326 34.892 32.600 -0.056 0.000 1.717 126 M HN 0.044 nan 8.290 nan 0.000 0.479 127 Y N 3.754 124.051 120.300 -0.004 0.000 2.802 127 Y HA -0.092 4.458 4.550 -0.000 0.000 0.333 127 Y C 1.754 177.657 175.900 0.005 0.000 1.244 127 Y CA 0.093 58.217 58.100 0.039 0.000 1.558 127 Y CB 0.369 38.836 38.460 0.012 0.000 1.233 127 Y HN 0.584 nan 8.280 nan 0.000 0.547 128 K N 3.523 124.057 120.400 0.223 0.000 2.152 128 K HA -0.257 4.063 4.320 -0.000 0.000 0.206 128 K C 1.339 178.026 176.600 0.144 0.000 1.048 128 K CA 2.158 58.530 56.287 0.141 0.000 0.933 128 K CB -0.498 32.073 32.500 0.119 0.000 0.721 128 K HN 0.910 nan 8.250 nan 0.000 0.447 129 H N 0.671 119.796 119.070 0.090 0.000 2.462 129 H HA 0.140 4.696 4.556 -0.000 0.000 0.292 129 H C 1.324 176.691 175.328 0.064 0.000 1.049 129 H CA 0.571 56.652 56.048 0.056 0.000 1.334 129 H CB -0.052 29.729 29.762 0.030 0.000 1.404 129 H HN 0.060 nan 8.280 nan 0.000 0.544 130 K N 0.900 121.035 120.400 -0.442 0.000 2.103 130 K HA 0.063 4.382 4.320 -0.000 0.000 0.204 130 K C 2.582 179.148 176.600 -0.056 0.000 1.052 130 K CA 0.355 56.477 56.287 -0.275 0.000 0.945 130 K CB -0.095 32.268 32.500 -0.228 0.000 0.722 130 K HN 0.328 nan 8.250 nan 0.000 0.443 131 L N 0.578 121.785 121.223 -0.028 0.000 2.093 131 L HA -0.146 4.194 4.340 -0.000 0.000 0.208 131 L C 2.405 179.289 176.870 0.024 0.000 1.085 131 L CA 0.645 55.485 54.840 0.000 0.000 0.755 131 L CB -0.442 41.608 42.059 -0.015 0.000 0.904 131 L HN -0.118 nan 8.230 nan 0.000 0.435 132 V N -0.102 119.822 119.914 0.017 0.000 2.295 132 V HA -0.318 3.802 4.120 -0.000 0.000 0.246 132 V C 2.133 178.240 176.094 0.021 0.000 1.049 132 V CA 1.991 64.297 62.300 0.010 0.000 1.024 132 V CB -0.459 31.383 31.823 0.033 0.000 0.648 132 V HN 0.427 nan 8.190 nan 0.000 0.447 133 D N -0.578 119.845 120.400 0.038 0.000 2.116 133 D HA -0.216 4.423 4.640 -0.000 0.000 0.193 133 D C 1.862 178.218 176.300 0.093 0.000 0.998 133 D CA 1.512 55.542 54.000 0.050 0.000 0.836 133 D CB -0.389 40.427 40.800 0.026 0.000 0.951 133 D HN 0.436 nan 8.370 nan 0.000 0.449 134 F N 1.222 121.157 119.950 -0.025 0.000 2.091 134 F HA -0.255 4.272 4.527 -0.000 0.000 0.299 134 F C 2.221 178.049 175.800 0.047 0.000 1.103 134 F CA 1.190 59.207 58.000 0.029 0.000 1.228 134 F CB -0.385 38.578 39.000 -0.061 0.000 0.984 134 F HN -0.174 nan 8.300 nan 0.000 0.477 135 V N 0.728 120.592 119.914 -0.083 0.000 2.332 135 V HA -0.327 3.793 4.120 -0.000 0.000 0.248 135 V C 2.441 178.483 176.094 -0.087 0.000 1.055 135 V CA 1.642 63.793 62.300 -0.249 0.000 1.038 135 V CB -0.722 30.928 31.823 -0.289 0.000 0.651 135 V HN 0.345 nan 8.190 nan 0.000 0.450 136 I N 0.156 120.700 120.570 -0.042 0.000 2.252 136 I HA -0.192 3.977 4.170 -0.000 0.000 0.245 136 I C 2.440 178.564 176.117 0.010 0.000 1.102 136 I CA 2.109 63.399 61.300 -0.015 0.000 1.385 136 I CB -1.521 36.476 38.000 -0.006 0.000 1.064 136 I HN 0.496 nan 8.210 nan 0.000 0.414 137 H N 0.961 119.978 119.070 -0.088 0.000 2.321 137 H HA -0.260 4.295 4.556 -0.000 0.000 0.300 137 H C 2.202 177.464 175.328 -0.109 0.000 1.087 137 H CA 1.972 57.966 56.048 -0.090 0.000 1.319 137 H CB -0.589 29.118 29.762 -0.091 0.000 1.379 137 H HN 0.164 nan 8.280 nan 0.000 0.501 138 F N 0.736 120.388 119.950 -0.497 0.000 2.091 138 F HA -0.265 4.261 4.527 -0.000 0.000 0.299 138 F C 2.387 178.052 175.800 -0.227 0.000 1.103 138 F CA 2.099 59.813 58.000 -0.476 0.000 1.228 138 F CB -0.397 38.310 39.000 -0.488 0.000 0.984 138 F HN 0.232 nan 8.300 nan 0.000 0.477 139 M N -0.154 119.441 119.600 -0.007 0.000 2.080 139 M HA -0.251 4.229 4.480 -0.000 0.000 0.260 139 M C 2.133 178.372 176.300 -0.101 0.000 1.068 139 M CA 2.109 57.395 55.300 -0.023 0.000 1.109 139 M CB -0.624 32.010 32.600 0.057 0.000 1.342 139 M HN 0.215 nan 8.290 nan 0.000 0.405 140 E N -0.208 119.926 120.200 -0.110 0.000 2.028 140 E HA -0.162 4.188 4.350 -0.000 0.000 0.191 140 E C 2.085 178.591 176.600 -0.156 0.000 0.988 140 E CA 0.847 57.190 56.400 -0.095 0.000 0.799 140 E CB -0.020 29.643 29.700 -0.062 0.000 0.755 140 E HN 0.362 nan 8.360 nan 0.000 0.447 141 E N 0.843 120.875 120.200 -0.280 0.000 2.118 141 E HA -0.200 4.150 4.350 -0.000 0.000 0.195 141 E C 2.290 178.765 176.600 -0.208 0.000 0.992 141 E CA 1.004 57.235 56.400 -0.282 0.000 0.804 141 E CB -0.377 29.028 29.700 -0.492 0.000 0.741 141 E HN 0.502 nan 8.360 nan 0.000 0.458 142 I N -1.181 119.214 120.570 -0.292 0.000 2.493 142 I HA -0.160 4.010 4.170 -0.000 0.000 0.254 142 I C 1.621 177.694 176.117 -0.074 0.000 1.160 142 I CA 1.402 62.606 61.300 -0.160 0.000 1.445 142 I CB -0.215 37.551 38.000 -0.390 0.000 1.086 142 I HN -0.220 nan 8.210 nan 0.000 0.433 143 D N 1.898 122.241 120.400 -0.095 0.000 2.117 143 D HA -0.130 4.510 4.640 -0.000 0.000 0.197 143 D C 2.229 178.498 176.300 -0.052 0.000 0.987 143 D CA 1.453 55.422 54.000 -0.051 0.000 0.829 143 D CB 0.016 40.794 40.800 -0.036 0.000 0.961 143 D HN 0.413 nan 8.370 nan 0.000 0.460 144 K N 0.129 120.490 120.400 -0.065 0.000 2.001 144 K HA -0.154 4.166 4.320 -0.000 0.000 0.208 144 K C 2.035 178.587 176.600 -0.080 0.000 1.048 144 K CA 1.141 57.391 56.287 -0.062 0.000 0.932 144 K CB -0.123 32.342 32.500 -0.058 0.000 0.715 144 K HN -0.025 nan 8.250 nan 0.000 0.437 145 E N 1.683 121.822 120.200 -0.101 0.000 2.097 145 E HA -0.193 4.157 4.350 -0.000 0.000 0.196 145 E C 1.709 178.197 176.600 -0.187 0.000 1.000 145 E CA 1.393 57.692 56.400 -0.167 0.000 0.804 145 E CB -0.300 29.255 29.700 -0.241 0.000 0.740 145 E HN 0.281 nan 8.360 nan 0.000 0.454 146 I N -0.032 120.461 120.570 -0.129 0.000 2.286 146 I HA -0.259 3.911 4.170 -0.000 0.000 0.248 146 I C 2.226 178.293 176.117 -0.083 0.000 1.115 146 I CA 1.270 62.510 61.300 -0.100 0.000 1.392 146 I CB -0.248 37.733 38.000 -0.032 0.000 1.065 146 I HN 0.082 nan 8.210 nan 0.000 0.418 147 S N -0.021 115.638 115.700 -0.069 0.000 2.406 147 S HA -0.114 4.356 4.470 -0.000 0.000 0.228 147 S C 1.857 176.419 174.600 -0.064 0.000 1.020 147 S CA 0.887 59.054 58.200 -0.055 0.000 0.965 147 S CB -0.098 63.076 63.200 -0.043 0.000 0.798 147 S HN 0.379 nan 8.310 nan 0.000 0.488 148 E N 1.202 121.352 120.200 -0.082 0.000 2.107 148 E HA 0.018 4.368 4.350 -0.000 0.000 0.191 148 E C 1.945 178.488 176.600 -0.095 0.000 0.982 148 E CA 0.746 57.095 56.400 -0.084 0.000 0.809 148 E CB -0.246 29.396 29.700 -0.096 0.000 0.756 148 E HN 0.563 nan 8.360 nan 0.000 0.459 149 M N 0.337 119.864 119.600 -0.122 0.000 2.099 149 M HA -0.118 4.362 4.480 -0.000 0.000 0.262 149 M C 2.417 178.667 176.300 -0.083 0.000 1.067 149 M CA 1.268 56.493 55.300 -0.124 0.000 1.124 149 M CB -0.342 32.159 32.600 -0.166 0.000 1.353 149 M HN -0.084 nan 8.290 nan 0.000 0.410 150 K N 1.218 121.576 120.400 -0.069 0.000 2.063 150 K HA -0.154 4.166 4.320 -0.000 0.000 0.208 150 K C 1.805 178.380 176.600 -0.042 0.000 1.048 150 K CA 1.324 57.582 56.287 -0.048 0.000 0.928 150 K CB -0.127 32.349 32.500 -0.040 0.000 0.713 150 K HN 0.292 nan 8.250 nan 0.000 0.442 151 L N 0.261 121.458 121.223 -0.044 0.000 2.027 151 L HA -0.169 4.171 4.340 -0.000 0.000 0.206 151 L C 2.526 179.374 176.870 -0.036 0.000 1.074 151 L CA 1.166 55.984 54.840 -0.036 0.000 0.745 151 L CB -0.516 41.522 42.059 -0.035 0.000 0.898 151 L HN 0.195 nan 8.230 nan 0.000 0.433 152 S N -0.168 115.505 115.700 -0.046 0.000 2.368 152 S HA -0.209 4.261 4.470 -0.000 0.000 0.226 152 S C 2.034 176.612 174.600 -0.037 0.000 1.044 152 S CA 1.641 59.815 58.200 -0.044 0.000 1.062 152 S CB -0.421 62.744 63.200 -0.059 0.000 0.931 152 S HN 0.171 nan 8.310 nan 0.000 0.440 153 V N 2.309 122.199 119.914 -0.040 0.000 2.282 153 V HA -0.252 3.868 4.120 -0.000 0.000 0.249 153 V C 2.041 178.120 176.094 -0.025 0.000 1.057 153 V CA 2.138 64.418 62.300 -0.032 0.000 1.032 153 V CB -1.050 30.753 31.823 -0.033 0.000 0.645 153 V HN 0.406 nan 8.190 nan 0.000 0.447 154 N N 0.294 118.980 118.700 -0.024 0.000 2.106 154 N HA -0.094 4.646 4.740 -0.000 0.000 0.188 154 N C 1.877 177.378 175.510 -0.015 0.000 1.029 154 N CA 1.571 54.609 53.050 -0.018 0.000 0.848 154 N CB -0.579 37.897 38.487 -0.018 0.000 1.007 154 N HN 0.462 nan 8.380 nan 0.000 0.423 155 A N 1.667 124.477 122.820 -0.017 0.000 1.883 155 A HA -0.229 4.091 4.320 -0.000 0.000 0.217 155 A C 2.114 179.692 177.584 -0.009 0.000 1.186 155 A CA 1.993 54.023 52.037 -0.013 0.000 0.624 155 A CB -0.674 18.317 19.000 -0.016 0.000 0.822 155 A HN 0.489 nan 8.150 nan 0.000 0.444 156 R N -0.535 119.958 120.500 -0.013 0.000 2.115 156 R HA 0.130 4.469 4.340 -0.000 0.000 0.230 156 R C 2.134 178.430 176.300 -0.006 0.000 1.111 156 R CA 1.384 57.479 56.100 -0.009 0.000 0.976 156 R CB -0.643 29.648 30.300 -0.014 0.000 0.870 156 R HN 0.308 nan 8.270 nan 0.000 0.445 157 A N 1.986 124.800 122.820 -0.010 0.000 1.908 157 A HA -0.193 4.127 4.320 -0.000 0.000 0.218 157 A C 2.329 179.914 177.584 0.000 0.000 1.181 157 A CA 1.571 53.602 52.037 -0.009 0.000 0.627 157 A CB -0.610 18.382 19.000 -0.013 0.000 0.818 157 A HN 0.488 nan 8.150 nan 0.000 0.445 158 R N -0.220 120.281 120.500 0.003 0.000 2.066 158 R HA -0.045 4.295 4.340 -0.000 0.000 0.232 158 R C 1.934 178.247 176.300 0.021 0.000 1.131 158 R CA 1.737 57.844 56.100 0.011 0.000 0.955 158 R CB -0.416 29.889 30.300 0.008 0.000 0.851 158 R HN 0.517 nan 8.270 nan 0.000 0.432 159 I N 0.528 121.108 120.570 0.018 0.000 2.286 159 I HA -0.249 3.920 4.170 -0.000 0.000 0.248 159 I C 2.190 178.331 176.117 0.039 0.000 1.115 159 I CA 0.931 62.246 61.300 0.025 0.000 1.392 159 I CB -0.135 37.875 38.000 0.017 0.000 1.065 159 I HN 0.088 nan 8.210 nan 0.000 0.418 160 V N 0.993 120.926 119.914 0.032 0.000 2.427 160 V HA -0.264 3.855 4.120 -0.000 0.000 0.248 160 V C 2.666 178.802 176.094 0.069 0.000 1.051 160 V CA 1.993 64.317 62.300 0.039 0.000 1.048 160 V CB -0.788 31.039 31.823 0.006 0.000 0.666 160 V HN 0.497 nan 8.190 nan 0.000 0.456 161 A N -0.621 122.233 122.820 0.058 0.000 1.968 161 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 161 A C 2.152 179.819 177.584 0.138 0.000 1.169 161 A CA 1.547 53.636 52.037 0.087 0.000 0.638 161 A CB -0.317 18.714 19.000 0.051 0.000 0.812 161 A HN 0.621 nan 8.150 nan 0.000 0.446 162 E N -0.750 119.511 120.200 0.101 0.000 2.076 162 E HA -0.165 4.185 4.350 -0.000 0.000 0.190 162 E C 2.004 178.671 176.600 0.112 0.000 0.979 162 E CA 1.067 57.524 56.400 0.095 0.000 0.807 162 E CB -0.089 29.646 29.700 0.059 0.000 0.761 162 E HN 0.664 nan 8.360 nan 0.000 0.454 163 E N 0.506 120.773 120.200 0.110 0.000 2.118 163 E HA -0.206 4.144 4.350 -0.000 0.000 0.195 163 E C 1.565 178.244 176.600 0.132 0.000 0.992 163 E CA 1.009 57.469 56.400 0.099 0.000 0.804 163 E CB -0.163 29.591 29.700 0.090 0.000 0.741 163 E HN 0.193 nan 8.360 nan 0.000 0.458 164 F N -0.372 119.601 119.950 0.038 0.000 2.098 164 F HA -0.053 4.474 4.527 -0.000 0.000 0.294 164 F C 1.823 177.707 175.800 0.139 0.000 1.107 164 F CA 0.829 58.861 58.000 0.052 0.000 1.234 164 F CB -0.356 38.690 39.000 0.075 0.000 1.002 164 F HN 0.087 nan 8.300 nan 0.000 0.472 165 L N 1.041 122.469 121.223 0.341 0.000 2.083 165 L HA -0.190 4.150 4.340 -0.000 0.000 0.209 165 L C 2.188 179.191 176.870 0.222 0.000 1.083 165 L CA 2.017 57.050 54.840 0.320 0.000 0.752 165 L CB -1.132 41.062 42.059 0.225 0.000 0.899 165 L HN 0.247 nan 8.230 nan 0.000 0.433 166 K N -2.092 118.378 120.400 0.117 0.000 2.525 166 K HA -0.008 4.312 4.320 -0.000 0.000 0.192 166 K C 1.338 177.949 176.600 0.018 0.000 1.029 166 K CA 0.838 57.166 56.287 0.068 0.000 1.029 166 K CB -0.468 32.059 32.500 0.045 0.000 0.814 166 K HN 0.186 nan 8.250 nan 0.000 0.503 167 N N -0.179 118.488 118.700 -0.056 0.000 2.353 167 N HA 0.104 4.844 4.740 -0.000 0.000 0.185 167 N C -0.466 174.904 175.510 -0.234 0.000 1.098 167 N CA 0.054 52.995 53.050 -0.182 0.000 0.872 167 N CB 0.114 38.412 38.487 -0.315 0.000 0.970 167 N HN 0.113 nan 8.380 nan 0.000 0.467 168 F N 0.000 119.860 119.950 -0.150 0.000 2.286 168 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 168 F CA 0.000 57.927 58.000 -0.122 0.000 1.383 168 F CB 0.000 38.937 39.000 -0.106 0.000 1.145 168 F HN 0.000 nan 8.300 nan 0.000 0.574