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 3k1y_1_C DATA FIRST_RESID 0 DATA SEQUENCE HXRTLAVISA GLSTPSSTRQ IADSISEAVT AAVSARGEAL SVSTIELSEL DATA SEQUENCE IPDLXTAXTT RVHTTKLEEI TSALSASDGL VVATPVFKAS YTGLFKXFFD DATA SEQUENCE ILDTDALTGX PTIIAATAGS ARHSLVLDYA LRPLLSYXRA VVVPTGVFAA DATA SEQUENCE TEDFGGPEGA EFNKRIARAA GELASLIVEE S 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.327 175.328 -0.001 0.000 0.993 0 H CA 0.000 56.047 56.048 -0.001 0.000 1.023 0 H CB 0.000 29.762 29.762 -0.001 0.000 1.292 3 T N -1.374 113.190 114.554 0.017 0.000 2.856 3 T HA 0.741 5.088 4.350 -0.004 0.000 0.283 3 T C -0.580 174.128 174.700 0.013 0.000 1.008 3 T CA -0.870 61.237 62.100 0.011 0.000 0.997 3 T CB 1.761 70.634 68.868 0.009 0.000 0.992 3 T HN 0.328 nan 8.240 nan 0.000 0.454 4 L N 2.320 123.549 121.223 0.009 0.000 2.381 4 L HA 0.835 5.172 4.340 -0.004 0.000 0.274 4 L C -0.519 176.357 176.870 0.010 0.000 0.988 4 L CA -0.684 54.163 54.840 0.012 0.000 0.824 4 L CB 1.455 43.518 42.059 0.008 0.000 1.263 4 L HN 1.083 nan 8.230 nan 0.000 0.410 5 A N 4.787 127.617 122.820 0.018 0.000 2.317 5 A HA 0.839 5.157 4.320 -0.004 0.000 0.327 5 A C -1.255 176.338 177.584 0.015 0.000 1.178 5 A CA -0.514 51.531 52.037 0.013 0.000 0.817 5 A CB 1.338 20.352 19.000 0.023 0.000 1.189 5 A HN 0.535 nan 8.150 nan 0.000 0.489 6 V N 3.289 123.200 119.914 -0.006 0.000 2.588 6 V HA 0.464 4.582 4.120 -0.004 0.000 0.304 6 V C -0.605 175.464 176.094 -0.043 0.000 1.042 6 V CA -0.196 62.102 62.300 -0.004 0.000 0.877 6 V CB 1.631 33.450 31.823 -0.006 0.000 0.996 6 V HN 0.760 nan 8.190 nan 0.000 0.425 7 I N 3.004 123.563 120.570 -0.019 0.000 2.410 7 I HA 0.489 4.657 4.170 -0.004 0.000 0.286 7 I C -0.140 175.985 176.117 0.014 0.000 1.009 7 I CA -0.045 61.204 61.300 -0.086 0.000 1.111 7 I CB 1.989 39.901 38.000 -0.147 0.000 1.262 7 I HN 0.517 nan 8.210 nan 0.000 0.443 8 S N 4.145 119.825 115.700 -0.034 0.000 2.473 8 S HA 0.600 5.068 4.470 -0.004 0.000 0.307 8 S C 0.382 174.984 174.600 0.004 0.000 1.094 8 S CA -0.454 57.745 58.200 -0.001 0.000 1.070 8 S CB 1.863 65.052 63.200 -0.019 0.000 1.019 8 S HN 0.727 nan 8.310 nan 0.000 0.480 9 A N 2.584 125.423 122.820 0.031 0.000 2.630 9 A HA 0.572 4.889 4.320 -0.004 0.000 0.290 9 A C 0.848 178.422 177.584 -0.017 0.000 1.267 9 A CA -0.383 51.678 52.037 0.041 0.000 0.950 9 A CB -0.329 18.760 19.000 0.149 0.000 1.144 9 A HN 0.781 nan 8.150 nan 0.000 0.527 10 G N -1.028 107.763 108.800 -0.015 0.000 2.503 10 G HA2 0.443 4.400 3.960 -0.004 0.000 0.257 10 G HA3 0.443 4.400 3.960 -0.004 0.000 0.257 10 G C 0.364 175.299 174.900 0.058 0.000 1.214 10 G CA -0.278 44.826 45.100 0.008 0.000 0.839 10 G HN 0.126 nan 8.290 nan 0.000 0.559 11 L N 0.935 122.227 121.223 0.116 0.000 2.500 11 L HA 0.216 4.553 4.340 -0.004 0.000 0.219 11 L C 1.906 178.825 176.870 0.082 0.000 1.057 11 L CA 0.669 55.580 54.840 0.118 0.000 0.854 11 L CB -0.398 41.770 42.059 0.181 0.000 1.078 11 L HN 0.398 nan 8.230 nan 0.000 0.480 12 S N -0.276 115.473 115.700 0.082 0.000 2.608 12 S HA 0.471 4.939 4.470 -0.004 0.000 0.261 12 S C 0.272 174.895 174.600 0.040 0.000 1.314 12 S CA -0.098 58.136 58.200 0.056 0.000 0.992 12 S CB 0.622 63.856 63.200 0.056 0.000 0.935 12 S HN 0.411 nan 8.310 nan 0.000 0.564 13 T N 0.217 114.789 114.554 0.031 0.000 3.335 13 T HA 0.485 4.833 4.350 -0.004 0.000 0.321 13 T C -2.383 172.330 174.700 0.021 0.000 0.960 13 T CA -1.314 60.800 62.100 0.023 0.000 1.034 13 T CB 0.520 69.399 68.868 0.019 0.000 1.040 13 T HN 0.525 nan 8.240 nan 0.000 0.454 14 P HA 0.418 nan 4.420 nan 0.000 0.271 14 P C -0.629 176.687 177.300 0.027 0.000 1.238 14 P CA -0.380 62.733 63.100 0.023 0.000 0.794 14 P CB 0.725 32.439 31.700 0.024 0.000 0.959 15 S N -0.791 114.925 115.700 0.026 0.000 2.519 15 S HA 0.312 4.780 4.470 -0.004 0.000 0.309 15 S C 1.062 175.679 174.600 0.029 0.000 1.100 15 S CA -0.559 57.658 58.200 0.028 0.000 1.059 15 S CB 1.041 64.254 63.200 0.022 0.000 1.008 15 S HN 0.387 nan 8.310 nan 0.000 0.478 16 S N 3.198 118.917 115.700 0.031 0.000 2.383 16 S HA -0.079 4.388 4.470 -0.004 0.000 0.227 16 S C 1.828 176.439 174.600 0.019 0.000 1.026 16 S CA 1.817 60.040 58.200 0.038 0.000 0.981 16 S CB -0.379 62.838 63.200 0.027 0.000 0.818 16 S HN 0.872 nan 8.310 nan 0.000 0.472 17 T N 1.763 116.312 114.554 -0.009 0.000 2.684 17 T HA -0.127 4.221 4.350 -0.004 0.000 0.267 17 T C 1.959 176.651 174.700 -0.013 0.000 1.036 17 T CA 1.501 63.581 62.100 -0.034 0.000 1.148 17 T CB -0.246 68.588 68.868 -0.058 0.000 0.863 17 T HN 0.172 nan 8.240 nan 0.000 0.436 18 R N 1.345 121.844 120.500 -0.003 0.000 2.096 18 R HA -0.006 4.332 4.340 -0.004 0.000 0.235 18 R C 2.348 178.651 176.300 0.005 0.000 1.127 18 R CA 1.575 57.674 56.100 -0.001 0.000 0.968 18 R CB -0.637 29.663 30.300 0.001 0.000 0.861 18 R HN 0.503 nan 8.270 nan 0.000 0.440 19 Q N -0.373 119.437 119.800 0.017 0.000 2.050 19 Q HA -0.102 4.236 4.340 -0.004 0.000 0.202 19 Q C 2.175 178.187 176.000 0.019 0.000 0.980 19 Q CA 1.732 57.548 55.803 0.021 0.000 0.840 19 Q CB -0.230 28.535 28.738 0.044 0.000 0.898 19 Q HN 0.400 nan 8.270 nan 0.000 0.424 20 I N 0.170 120.764 120.570 0.040 0.000 2.493 20 I HA -0.201 3.967 4.170 -0.004 0.000 0.254 20 I C 1.946 178.072 176.117 0.016 0.000 1.160 20 I CA 0.681 62.011 61.300 0.051 0.000 1.445 20 I CB -0.061 37.999 38.000 0.100 0.000 1.086 20 I HN 0.161 nan 8.210 nan 0.000 0.433 21 A N 0.371 123.195 122.820 0.007 0.000 1.898 21 A HA -0.212 4.106 4.320 -0.004 0.000 0.216 21 A C 1.900 179.480 177.584 -0.008 0.000 1.181 21 A CA 1.854 53.891 52.037 0.000 0.000 0.620 21 A CB -0.559 18.440 19.000 -0.001 0.000 0.819 21 A HN 0.415 nan 8.150 nan 0.000 0.442 22 D N -0.036 120.358 120.400 -0.010 0.000 2.117 22 D HA -0.074 4.564 4.640 -0.004 0.000 0.197 22 D C 2.293 178.576 176.300 -0.028 0.000 0.987 22 D CA 1.523 55.513 54.000 -0.017 0.000 0.829 22 D CB -0.347 40.444 40.800 -0.015 0.000 0.961 22 D HN 0.366 nan 8.370 nan 0.000 0.460 23 S N 0.639 116.317 115.700 -0.036 0.000 2.353 23 S HA -0.117 4.351 4.470 -0.004 0.000 0.222 23 S C 2.067 176.627 174.600 -0.067 0.000 1.035 23 S CA 0.526 58.689 58.200 -0.062 0.000 1.025 23 S CB -0.068 63.081 63.200 -0.086 0.000 0.902 23 S HN 0.199 nan 8.310 nan 0.000 0.440 24 I N 2.455 122.991 120.570 -0.057 0.000 2.127 24 I HA -0.175 3.993 4.170 -0.004 0.000 0.241 24 I C 2.784 178.879 176.117 -0.037 0.000 1.075 24 I CA 1.875 63.143 61.300 -0.053 0.000 1.334 24 I CB -1.970 36.013 38.000 -0.028 0.000 1.040 24 I HN 0.412 nan 8.210 nan 0.000 0.405 25 S N 0.673 116.359 115.700 -0.024 0.000 2.382 25 S HA -0.194 4.274 4.470 -0.004 0.000 0.228 25 S C 1.781 176.368 174.600 -0.022 0.000 1.027 25 S CA 1.235 59.425 58.200 -0.017 0.000 0.991 25 S CB -0.600 62.593 63.200 -0.012 0.000 0.823 25 S HN 0.542 nan 8.310 nan 0.000 0.469 26 E N 1.897 122.079 120.200 -0.029 0.000 2.072 26 E HA 0.045 4.392 4.350 -0.004 0.000 0.191 26 E C 2.467 179.046 176.600 -0.035 0.000 0.985 26 E CA 0.968 57.349 56.400 -0.030 0.000 0.801 26 E CB -0.451 29.229 29.700 -0.034 0.000 0.750 26 E HN 0.701 nan 8.360 nan 0.000 0.452 27 A N 0.967 123.759 122.820 -0.047 0.000 1.972 27 A HA -0.132 4.185 4.320 -0.004 0.000 0.219 27 A C 2.456 180.016 177.584 -0.039 0.000 1.169 27 A CA 1.054 53.059 52.037 -0.053 0.000 0.635 27 A CB -0.515 18.439 19.000 -0.077 0.000 0.810 27 A HN 0.121 nan 8.150 nan 0.000 0.446 28 V N -0.444 119.451 119.914 -0.032 0.000 2.548 28 V HA -0.177 3.941 4.120 -0.004 0.000 0.249 28 V C 2.666 178.750 176.094 -0.016 0.000 1.055 28 V CA 2.295 64.583 62.300 -0.021 0.000 1.065 28 V CB -1.072 30.743 31.823 -0.013 0.000 0.681 28 V HN 0.593 nan 8.190 nan 0.000 0.462 29 T N 0.474 115.018 114.554 -0.017 0.000 2.821 29 T HA -0.122 4.226 4.350 -0.004 0.000 0.267 29 T C 2.055 176.747 174.700 -0.014 0.000 1.046 29 T CA 1.561 63.654 62.100 -0.013 0.000 1.139 29 T CB -0.313 68.547 68.868 -0.014 0.000 0.871 29 T HN 0.564 nan 8.240 nan 0.000 0.454 30 A N 1.327 124.136 122.820 -0.019 0.000 1.897 30 A HA 0.274 4.592 4.320 -0.004 0.000 0.215 30 A C 2.632 180.206 177.584 -0.016 0.000 1.181 30 A CA 1.592 53.617 52.037 -0.019 0.000 0.620 30 A CB -1.013 17.972 19.000 -0.024 0.000 0.821 30 A HN 0.484 nan 8.150 nan 0.000 0.443 31 A N -0.592 122.217 122.820 -0.018 0.000 1.902 31 A HA -0.012 4.305 4.320 -0.004 0.000 0.217 31 A C 2.139 179.717 177.584 -0.010 0.000 1.181 31 A CA 1.824 53.852 52.037 -0.016 0.000 0.623 31 A CB -0.788 18.201 19.000 -0.018 0.000 0.818 31 A HN 0.398 nan 8.150 nan 0.000 0.443 32 V N -0.531 119.378 119.914 -0.008 0.000 2.871 32 V HA -0.112 4.005 4.120 -0.004 0.000 0.256 32 V C 2.681 178.773 176.094 -0.003 0.000 1.082 32 V CA 1.928 64.226 62.300 -0.003 0.000 1.105 32 V CB -0.138 31.685 31.823 -0.001 0.000 0.713 32 V HN 0.662 nan 8.190 nan 0.000 0.473 33 S N 0.359 116.056 115.700 -0.005 0.000 2.387 33 S HA -0.068 4.400 4.470 -0.004 0.000 0.226 33 S C 2.136 176.733 174.600 -0.005 0.000 1.026 33 S CA 1.299 59.496 58.200 -0.005 0.000 0.972 33 S CB -0.163 63.032 63.200 -0.007 0.000 0.814 33 S HN 0.582 nan 8.310 nan 0.000 0.477 34 A N 1.100 123.916 122.820 -0.007 0.000 2.015 34 A HA 0.079 4.396 4.320 -0.004 0.000 0.219 34 A C 2.081 179.662 177.584 -0.005 0.000 1.163 34 A CA 0.959 52.992 52.037 -0.007 0.000 0.646 34 A CB -0.385 18.609 19.000 -0.009 0.000 0.806 34 A HN 0.564 nan 8.150 nan 0.000 0.448 35 R N -1.378 119.119 120.500 -0.004 0.000 2.335 35 R HA 0.242 4.580 4.340 -0.004 0.000 0.223 35 R C 1.161 177.460 176.300 -0.001 0.000 0.940 35 R CA 0.555 56.654 56.100 -0.003 0.000 1.086 35 R CB -0.051 30.248 30.300 -0.002 0.000 1.073 35 R HN 0.641 nan 8.270 nan 0.000 0.504 36 G N 0.504 109.303 108.800 -0.001 0.000 2.157 36 G HA2 -0.270 3.688 3.960 -0.004 0.000 0.248 36 G HA3 -0.270 3.688 3.960 -0.004 0.000 0.248 36 G C -0.088 174.813 174.900 0.002 0.000 0.979 36 G CA 0.022 45.122 45.100 -0.000 0.000 0.650 36 G HN 0.395 nan 8.290 nan 0.000 0.529 37 E N -0.526 119.676 120.200 0.003 0.000 2.355 37 E HA 0.743 5.091 4.350 -0.004 0.000 0.261 37 E C 0.085 176.689 176.600 0.007 0.000 0.943 37 E CA -0.420 55.985 56.400 0.007 0.000 0.806 37 E CB 1.962 31.668 29.700 0.010 0.000 1.286 37 E HN 0.624 nan 8.360 nan 0.000 0.424 38 A N 1.319 124.146 122.820 0.011 0.000 2.320 38 A HA 0.652 4.969 4.320 -0.004 0.000 0.334 38 A C -1.095 176.494 177.584 0.009 0.000 1.147 38 A CA -0.610 51.432 52.037 0.008 0.000 0.820 38 A CB 0.921 19.927 19.000 0.010 0.000 1.218 38 A HN 0.436 nan 8.150 nan 0.000 0.482 39 L N 1.258 122.483 121.223 0.004 0.000 2.386 39 L HA 0.599 4.937 4.340 -0.004 0.000 0.271 39 L C -0.263 176.607 176.870 -0.000 0.000 0.993 39 L CA -0.299 54.543 54.840 0.003 0.000 0.819 39 L CB 2.073 44.133 42.059 0.001 0.000 1.294 39 L HN 0.762 nan 8.230 nan 0.000 0.414 40 S N 3.227 118.927 115.700 -0.000 0.000 2.475 40 S HA 0.547 5.015 4.470 -0.004 0.000 0.298 40 S C -1.062 173.536 174.600 -0.004 0.000 1.119 40 S CA -0.417 57.780 58.200 -0.004 0.000 1.085 40 S CB 1.600 64.796 63.200 -0.007 0.000 1.028 40 S HN 0.461 nan 8.310 nan 0.000 0.489 41 V N 4.781 124.691 119.914 -0.007 0.000 2.409 41 V HA 0.721 4.839 4.120 -0.004 0.000 0.291 41 V C -0.398 175.690 176.094 -0.010 0.000 1.020 41 V CA -0.367 61.929 62.300 -0.007 0.000 0.848 41 V CB 1.714 33.532 31.823 -0.008 0.000 0.990 41 V HN 0.891 nan 8.190 nan 0.000 0.430 42 S N 4.966 120.660 115.700 -0.010 0.000 2.532 42 S HA 0.542 5.010 4.470 -0.004 0.000 0.318 42 S C -0.176 174.410 174.600 -0.023 0.000 1.083 42 S CA -0.365 57.826 58.200 -0.016 0.000 1.131 42 S CB 0.537 63.729 63.200 -0.013 0.000 0.973 42 S HN 0.895 nan 8.310 nan 0.000 0.468 43 T N 6.259 120.796 114.554 -0.027 0.000 2.749 43 T HA 0.494 4.842 4.350 -0.004 0.000 0.287 43 T C -0.425 174.243 174.700 -0.054 0.000 0.970 43 T CA -0.279 61.799 62.100 -0.036 0.000 0.980 43 T CB 0.339 69.191 68.868 -0.027 0.000 0.924 43 T HN 0.506 nan 8.240 nan 0.000 0.456 44 I N 3.261 123.779 120.570 -0.086 0.000 2.377 44 I HA 0.267 4.434 4.170 -0.004 0.000 0.293 44 I C 0.424 176.463 176.117 -0.130 0.000 0.987 44 I CA -0.492 60.734 61.300 -0.123 0.000 1.185 44 I CB 1.407 39.285 38.000 -0.204 0.000 1.341 44 I HN 0.437 nan 8.210 nan 0.000 0.455 45 E N 6.658 126.798 120.200 -0.100 0.000 2.073 45 E HA 0.269 4.617 4.350 -0.004 0.000 0.269 45 E C 0.832 177.379 176.600 -0.088 0.000 0.917 45 E CA -0.275 56.079 56.400 -0.077 0.000 0.757 45 E CB 1.400 31.076 29.700 -0.040 0.000 1.111 45 E HN 0.569 nan 8.360 nan 0.000 0.410 46 L N 1.432 122.589 121.223 -0.110 0.000 2.127 46 L HA -0.215 4.122 4.340 -0.004 0.000 0.211 46 L C 2.105 178.961 176.870 -0.024 0.000 1.089 46 L CA 1.432 56.214 54.840 -0.097 0.000 0.757 46 L CB -0.472 41.533 42.059 -0.089 0.000 0.899 46 L HN 0.351 nan 8.230 nan 0.000 0.434 47 S N -1.234 114.465 115.700 -0.001 0.000 2.603 47 S HA -0.063 4.404 4.470 -0.004 0.000 0.229 47 S C 1.141 175.748 174.600 0.012 0.000 0.972 47 S CA 0.406 58.619 58.200 0.022 0.000 0.935 47 S CB -0.198 63.025 63.200 0.038 0.000 0.769 47 S HN 0.551 nan 8.310 nan 0.000 0.536 48 E N -0.004 120.193 120.200 -0.005 0.000 2.583 48 E HA 0.336 4.684 4.350 -0.004 0.000 0.213 48 E C 0.624 177.218 176.600 -0.009 0.000 0.989 48 E CA -0.037 56.360 56.400 -0.005 0.000 0.991 48 E CB 0.400 30.093 29.700 -0.012 0.000 1.040 48 E HN 0.453 nan 8.360 nan 0.000 0.481 49 L N 0.642 121.859 121.223 -0.010 0.000 2.966 49 L HA 0.269 4.607 4.340 -0.004 0.000 0.262 49 L C 1.702 178.578 176.870 0.010 0.000 1.165 49 L CA 0.001 54.837 54.840 -0.006 0.000 0.978 49 L CB 0.312 42.360 42.059 -0.019 0.000 1.337 49 L HN 0.144 nan 8.230 nan 0.000 0.563 50 I N 1.829 122.410 120.570 0.018 0.000 2.074 50 I HA -0.276 3.892 4.170 -0.004 0.000 0.238 50 I C -0.073 176.058 176.117 0.024 0.000 1.037 50 I CA 1.966 63.283 61.300 0.029 0.000 1.301 50 I CB -1.491 36.529 38.000 0.034 0.000 1.016 50 I HN 0.246 nan 8.210 nan 0.000 0.400 51 P HA -0.181 nan 4.420 nan 0.000 0.215 51 P C 0.822 178.130 177.300 0.013 0.000 1.153 51 P CA 1.985 65.095 63.100 0.016 0.000 0.853 51 P CB -0.261 31.447 31.700 0.014 0.000 0.788 52 D N -0.463 119.941 120.400 0.007 0.000 2.123 52 D HA -0.096 4.541 4.640 -0.004 0.000 0.196 52 D C 1.106 177.399 176.300 -0.012 0.000 0.992 52 D CA 0.705 54.703 54.000 -0.003 0.000 0.833 52 D CB -0.673 40.119 40.800 -0.013 0.000 0.954 52 D HN 0.071 nan 8.370 nan 0.000 0.455 59 T N 2.199 116.768 114.554 0.025 0.000 2.906 59 T HA 0.413 4.761 4.350 -0.004 0.000 0.295 59 T C 0.221 174.940 174.700 0.033 0.000 1.075 59 T CA -0.950 61.164 62.100 0.023 0.000 1.005 59 T CB 1.999 70.881 68.868 0.024 0.000 1.136 59 T HN 0.111 nan 8.240 nan 0.000 0.498 60 R N 0.673 121.181 120.500 0.014 0.000 2.363 60 R HA 0.201 4.539 4.340 -0.004 0.000 0.236 60 R C -0.143 176.150 176.300 -0.012 0.000 0.966 60 R CA -0.107 55.995 56.100 0.004 0.000 1.100 60 R CB -0.977 29.302 30.300 -0.036 0.000 1.125 60 R HN 0.311 nan 8.270 nan 0.000 0.514 61 V N 2.346 122.283 119.914 0.039 0.000 2.583 61 V HA 0.130 4.248 4.120 -0.004 0.000 0.287 61 V C 0.177 176.393 176.094 0.204 0.000 1.051 61 V CA -0.312 62.018 62.300 0.050 0.000 1.010 61 V CB 0.940 32.783 31.823 0.034 0.000 0.988 61 V HN 0.354 nan 8.190 nan 0.000 0.478 62 H N 2.153 121.214 119.070 -0.016 0.000 2.459 62 H HA 0.377 4.930 4.556 -0.004 0.000 0.332 62 H C 0.379 175.702 175.328 -0.009 0.000 1.094 62 H CA -0.771 55.268 56.048 -0.016 0.000 1.224 62 H CB 1.688 31.437 29.762 -0.022 0.000 1.449 62 H HN 0.786 nan 8.280 nan 0.000 0.484 63 T N 0.242 114.849 114.554 0.089 0.000 2.748 63 T HA -0.036 4.312 4.350 -0.004 0.000 0.304 63 T C 1.467 176.196 174.700 0.048 0.000 1.041 63 T CA -0.462 61.666 62.100 0.048 0.000 1.033 63 T CB 0.904 69.784 68.868 0.020 0.000 0.995 63 T HN 0.536 nan 8.240 nan 0.000 0.536 64 T N 0.027 114.599 114.554 0.031 0.000 2.746 64 T HA -0.087 4.261 4.350 -0.004 0.000 0.267 64 T C 1.894 176.605 174.700 0.018 0.000 1.039 64 T CA 1.466 63.581 62.100 0.025 0.000 1.142 64 T CB -0.324 68.553 68.868 0.016 0.000 0.866 64 T HN 0.704 nan 8.240 nan 0.000 0.444 65 K N 0.394 120.799 120.400 0.009 0.000 2.026 65 K HA -0.077 4.240 4.320 -0.004 0.000 0.208 65 K C 2.233 178.829 176.600 -0.006 0.000 1.048 65 K CA 1.142 57.429 56.287 -0.000 0.000 0.929 65 K CB -0.311 32.187 32.500 -0.004 0.000 0.713 65 K HN 0.172 nan 8.250 nan 0.000 0.439 66 L N 1.645 122.856 121.223 -0.020 0.000 2.201 66 L HA -0.113 4.224 4.340 -0.004 0.000 0.212 66 L C 2.097 178.937 176.870 -0.050 0.000 1.105 66 L CA 1.740 56.539 54.840 -0.068 0.000 0.775 66 L CB -0.423 41.531 42.059 -0.174 0.000 0.913 66 L HN 0.225 nan 8.230 nan 0.000 0.440 67 E N 0.217 120.434 120.200 0.029 0.000 2.072 67 E HA -0.219 4.129 4.350 -0.004 0.000 0.191 67 E C 1.965 178.594 176.600 0.048 0.000 0.985 67 E CA 1.774 58.229 56.400 0.091 0.000 0.801 67 E CB -0.105 29.650 29.700 0.092 0.000 0.750 67 E HN 0.656 nan 8.360 nan 0.000 0.452 68 E N 0.025 120.239 120.200 0.025 0.000 2.107 68 E HA -0.074 4.274 4.350 -0.004 0.000 0.191 68 E C 2.247 178.855 176.600 0.012 0.000 0.982 68 E CA 0.906 57.315 56.400 0.015 0.000 0.809 68 E CB -0.087 29.617 29.700 0.007 0.000 0.756 68 E HN 0.338 nan 8.360 nan 0.000 0.459 69 I N 1.754 122.330 120.570 0.011 0.000 2.142 69 I HA -0.243 3.924 4.170 -0.004 0.000 0.240 69 I C 2.892 179.031 176.117 0.036 0.000 1.078 69 I CA 1.855 63.166 61.300 0.020 0.000 1.343 69 I CB -1.079 36.938 38.000 0.029 0.000 1.046 69 I HN 0.264 nan 8.210 nan 0.000 0.405 70 T N -2.348 112.217 114.554 0.017 0.000 2.904 70 T HA -0.066 4.282 4.350 -0.004 0.000 0.267 70 T C 2.020 176.726 174.700 0.011 0.000 1.059 70 T CA 1.389 63.487 62.100 -0.004 0.000 1.137 70 T CB -0.295 68.546 68.868 -0.046 0.000 0.879 70 T HN 0.139 nan 8.240 nan 0.000 0.467 71 S N 1.727 117.441 115.700 0.022 0.000 2.355 71 S HA 0.178 4.645 4.470 -0.004 0.000 0.222 71 S C 2.641 177.248 174.600 0.012 0.000 1.031 71 S CA 0.941 59.151 58.200 0.017 0.000 0.993 71 S CB -0.842 62.369 63.200 0.019 0.000 0.859 71 S HN 0.757 nan 8.310 nan 0.000 0.453 72 A N 1.370 124.197 122.820 0.012 0.000 1.972 72 A HA -0.059 4.259 4.320 -0.004 0.000 0.219 72 A C 2.064 179.656 177.584 0.014 0.000 1.169 72 A CA 1.268 53.311 52.037 0.009 0.000 0.635 72 A CB -0.684 18.319 19.000 0.005 0.000 0.810 72 A HN 0.411 nan 8.150 nan 0.000 0.446 73 L N 0.008 121.244 121.223 0.020 0.000 1.955 73 L HA -0.127 4.211 4.340 -0.004 0.000 0.213 73 L C 2.440 179.323 176.870 0.021 0.000 1.072 73 L CA 2.773 57.629 54.840 0.028 0.000 0.755 73 L CB -1.097 40.987 42.059 0.042 0.000 0.888 73 L HN 0.256 nan 8.230 nan 0.000 0.432 74 S N -0.534 115.172 115.700 0.010 0.000 2.442 74 S HA -0.078 4.390 4.470 -0.004 0.000 0.236 74 S C 1.848 176.455 174.600 0.012 0.000 1.007 74 S CA 0.935 59.139 58.200 0.008 0.000 0.965 74 S CB -0.471 62.729 63.200 -0.001 0.000 0.773 74 S HN 0.669 nan 8.310 nan 0.000 0.504 75 A N 0.708 123.535 122.820 0.012 0.000 2.178 75 A HA 0.296 4.614 4.320 -0.004 0.000 0.211 75 A C 1.200 178.794 177.584 0.017 0.000 1.157 75 A CA -0.034 52.011 52.037 0.013 0.000 0.780 75 A CB -0.043 18.963 19.000 0.011 0.000 0.828 75 A HN 0.350 nan 8.150 nan 0.000 0.476 76 S N 0.782 116.493 115.700 0.019 0.000 2.584 76 S HA 0.119 4.587 4.470 -0.004 0.000 0.270 76 S C 0.374 174.988 174.600 0.024 0.000 1.346 76 S CA -0.180 58.033 58.200 0.021 0.000 1.018 76 S CB 0.583 63.798 63.200 0.024 0.000 0.899 76 S HN 0.474 nan 8.310 nan 0.000 0.542 77 D N 0.527 120.941 120.400 0.023 0.000 2.277 77 D HA 0.162 4.800 4.640 -0.004 0.000 0.209 77 D C 0.871 177.187 176.300 0.025 0.000 0.970 77 D CA 0.532 54.546 54.000 0.023 0.000 0.874 77 D CB 0.167 40.980 40.800 0.022 0.000 0.982 77 D HN 0.581 nan 8.370 nan 0.000 0.504 78 G N 0.386 109.203 108.800 0.027 0.000 2.619 78 G HA2 0.536 4.494 3.960 -0.004 0.000 0.296 78 G HA3 0.536 4.494 3.960 -0.004 0.000 0.296 78 G C -1.908 173.016 174.900 0.041 0.000 1.334 78 G CA -0.453 44.666 45.100 0.032 0.000 0.934 78 G HN 0.051 nan 8.290 nan 0.000 0.476 79 L N 0.878 122.133 121.223 0.054 0.000 2.431 79 L HA 0.825 5.163 4.340 -0.004 0.000 0.266 79 L C -1.240 175.679 176.870 0.082 0.000 0.978 79 L CA -0.745 54.140 54.840 0.075 0.000 0.822 79 L CB 2.412 44.535 42.059 0.107 0.000 1.310 79 L HN 0.400 nan 8.230 nan 0.000 0.409 80 V N 4.985 124.949 119.914 0.083 0.000 2.531 80 V HA 0.705 4.823 4.120 -0.004 0.000 0.301 80 V C -0.680 175.490 176.094 0.127 0.000 1.034 80 V CA -0.497 61.854 62.300 0.085 0.000 0.865 80 V CB 1.989 33.841 31.823 0.048 0.000 0.995 80 V HN 0.687 nan 8.190 nan 0.000 0.424 81 V N 2.173 122.192 119.914 0.175 0.000 2.540 81 V HA 1.055 5.173 4.120 -0.004 0.000 0.302 81 V C -0.205 175.991 176.094 0.169 0.000 1.035 81 V CA -0.569 61.902 62.300 0.285 0.000 0.873 81 V CB 1.515 33.648 31.823 0.515 0.000 0.992 81 V HN 1.155 nan 8.190 nan 0.000 0.428 82 A N 3.116 126.005 122.820 0.116 0.000 2.435 82 A HA 0.958 5.276 4.320 -0.004 0.000 0.304 82 A C -0.329 177.115 177.584 -0.234 0.000 1.064 82 A CA -0.352 51.648 52.037 -0.061 0.000 0.727 82 A CB 2.209 21.192 19.000 -0.029 0.000 1.284 82 A HN 1.519 nan 8.150 nan 0.000 0.415 83 T N 2.480 116.811 114.554 -0.372 0.000 2.982 83 T HA 0.699 5.047 4.350 -0.004 0.000 0.321 83 T C -3.148 171.339 174.700 -0.355 0.000 1.229 83 T CA -1.282 60.532 62.100 -0.476 0.000 1.044 83 T CB 1.969 70.258 68.868 -0.965 0.000 1.184 83 T HN 0.475 nan 8.240 nan 0.000 0.477 84 P HA 0.407 nan 4.420 nan 0.000 0.277 84 P C -0.952 176.118 177.300 -0.385 0.000 1.271 84 P CA -0.405 62.497 63.100 -0.331 0.000 0.795 84 P CB 0.720 32.205 31.700 -0.358 0.000 1.101 85 V N 1.569 121.391 119.914 -0.154 0.000 2.334 85 V HA 0.310 4.427 4.120 -0.004 0.000 0.281 85 V C -0.332 175.901 176.094 0.233 0.000 1.016 85 V CA -0.202 62.086 62.300 -0.021 0.000 0.832 85 V CB -0.009 31.894 31.823 0.132 0.000 0.999 85 V HN 0.308 nan 8.190 nan 0.000 0.439 86 F N 4.427 124.382 119.950 0.008 0.000 2.482 86 F HA 0.618 5.142 4.527 -0.004 0.000 0.331 86 F C 0.796 176.575 175.800 -0.035 0.000 1.115 86 F CA -2.017 55.987 58.000 0.006 0.000 0.955 86 F CB 1.793 40.814 39.000 0.034 0.000 1.136 86 F HN 0.426 nan 8.300 nan 0.000 0.452 87 K N 1.695 122.177 120.400 0.136 0.000 3.096 87 K HA -0.215 4.103 4.320 -0.004 0.000 0.266 87 K C 0.562 177.109 176.600 -0.088 0.000 1.043 87 K CA 0.780 57.081 56.287 0.024 0.000 0.758 87 K CB -1.929 30.597 32.500 0.043 0.000 1.260 87 K HN 1.262 nan 8.250 nan 0.000 0.481 88 A N -1.666 121.018 122.820 -0.227 0.000 2.860 88 A HA -0.242 4.075 4.320 -0.004 0.000 0.267 88 A C 0.515 177.917 177.584 -0.303 0.000 1.421 88 A CA 1.818 53.547 52.037 -0.512 0.000 0.831 88 A CB -1.522 17.215 19.000 -0.438 0.000 1.041 88 A HN 1.086 nan 8.150 nan 0.000 0.623 89 S N -2.560 113.027 115.700 -0.187 0.000 2.757 89 S HA 0.688 5.156 4.470 -0.004 0.000 0.285 89 S C -0.216 174.307 174.600 -0.128 0.000 1.196 89 S CA -0.048 58.020 58.200 -0.221 0.000 0.856 89 S CB 0.398 63.394 63.200 -0.340 0.000 1.212 89 S HN 1.586 nan 8.310 nan 0.000 0.516 90 Y N 0.703 120.978 120.300 -0.041 0.000 2.330 90 Y HA 0.602 5.150 4.550 -0.003 0.000 0.341 90 Y C 0.826 176.697 175.900 -0.048 0.000 1.278 90 Y CA -0.695 57.333 58.100 -0.120 0.000 1.453 90 Y CB -1.194 37.217 38.460 -0.081 0.000 1.342 90 Y HN 0.411 nan 8.280 nan 0.000 0.590 91 T N 1.414 116.047 114.554 0.133 0.000 2.926 91 T HA 0.225 4.573 4.350 -0.004 0.000 0.307 91 T C 1.397 176.300 174.700 0.339 0.000 1.059 91 T CA 0.502 62.663 62.100 0.102 0.000 1.122 91 T CB 0.818 69.616 68.868 -0.118 0.000 0.972 91 T HN 0.978 nan 8.240 nan 0.000 0.545 92 G N 1.365 110.348 108.800 0.305 0.000 2.408 92 G HA2 -0.119 3.839 3.960 -0.004 0.000 0.217 92 G HA3 -0.119 3.839 3.960 -0.004 0.000 0.217 92 G C 1.473 176.504 174.900 0.218 0.000 1.150 92 G CA 0.294 45.553 45.100 0.265 0.000 0.776 92 G HN 0.572 nan 8.290 nan 0.000 0.542 93 L N -0.207 121.144 121.223 0.214 0.000 2.046 93 L HA 0.115 4.452 4.340 -0.004 0.000 0.208 93 L C 2.392 179.379 176.870 0.195 0.000 1.077 93 L CA 1.461 56.406 54.840 0.175 0.000 0.747 93 L CB -0.729 41.425 42.059 0.158 0.000 0.896 93 L HN 0.217 nan 8.230 nan 0.000 0.432 94 F N 0.721 120.709 119.950 0.064 0.000 2.069 94 F HA -0.139 4.386 4.527 -0.003 0.000 0.298 94 F C 1.802 177.680 175.800 0.130 0.000 1.113 94 F CA 1.360 59.401 58.000 0.069 0.000 1.214 94 F CB -0.392 38.598 39.000 -0.017 0.000 0.978 94 F HN 0.028 nan 8.300 nan 0.000 0.474 98 F N 2.017 121.783 119.950 -0.307 0.000 2.407 98 F HA -0.029 4.496 4.527 -0.003 0.000 0.299 98 F C 1.940 177.595 175.800 -0.241 0.000 1.097 98 F CA 1.587 59.386 58.000 -0.336 0.000 1.422 98 F CB -0.324 38.507 39.000 -0.282 0.000 1.067 98 F HN -0.013 nan 8.300 nan 0.000 0.539 99 D N 0.170 120.551 120.400 -0.033 0.000 2.183 99 D HA -0.108 4.529 4.640 -0.004 0.000 0.203 99 D C 2.348 178.605 176.300 -0.072 0.000 0.969 99 D CA 1.006 54.994 54.000 -0.020 0.000 0.842 99 D CB -0.250 40.552 40.800 0.003 0.000 0.957 99 D HN 0.275 nan 8.370 nan 0.000 0.484 100 I N 0.514 120.984 120.570 -0.166 0.000 2.830 100 I HA -0.088 4.080 4.170 -0.004 0.000 0.263 100 I C 0.716 176.715 176.117 -0.196 0.000 1.230 100 I CA 0.202 61.394 61.300 -0.180 0.000 1.480 100 I CB 0.258 38.105 38.000 -0.254 0.000 1.095 100 I HN -0.132 nan 8.210 nan 0.000 0.455 101 L N 0.582 121.636 121.223 -0.281 0.000 2.439 101 L HA 0.133 4.471 4.340 -0.004 0.000 0.261 101 L C -0.056 176.761 176.870 -0.089 0.000 1.153 101 L CA -0.690 54.012 54.840 -0.230 0.000 0.808 101 L CB 0.216 42.079 42.059 -0.326 0.000 1.126 101 L HN -0.016 nan 8.230 nan 0.000 0.460 102 D N 0.282 120.647 120.400 -0.058 0.000 2.372 102 D HA 0.013 4.651 4.640 -0.004 0.000 0.243 102 D C 1.165 177.450 176.300 -0.026 0.000 1.121 102 D CA 0.008 53.989 54.000 -0.031 0.000 0.898 102 D CB 1.289 42.072 40.800 -0.029 0.000 1.202 102 D HN 0.539 nan 8.370 nan 0.000 0.428 103 T N 0.675 115.221 114.554 -0.014 0.000 2.714 103 T HA -0.209 4.138 4.350 -0.004 0.000 0.268 103 T C 1.022 175.692 174.700 -0.049 0.000 1.036 103 T CA 1.677 63.765 62.100 -0.020 0.000 1.148 103 T CB -0.108 68.747 68.868 -0.022 0.000 0.856 103 T HN 0.563 nan 8.240 nan 0.000 0.462 104 D N 0.133 120.508 120.400 -0.042 0.000 2.427 104 D HA 0.355 4.992 4.640 -0.004 0.000 0.224 104 D C 1.633 177.916 176.300 -0.028 0.000 1.157 104 D CA 0.278 54.253 54.000 -0.042 0.000 0.828 104 D CB 0.006 40.784 40.800 -0.037 0.000 0.974 104 D HN 0.346 nan 8.370 nan 0.000 0.498 105 A N 0.777 123.582 122.820 -0.026 0.000 1.902 105 A HA -0.048 4.270 4.320 -0.004 0.000 0.217 105 A C 2.007 179.589 177.584 -0.002 0.000 1.181 105 A CA 0.815 52.838 52.037 -0.024 0.000 0.623 105 A CB -0.369 18.598 19.000 -0.055 0.000 0.818 105 A HN 0.371 nan 8.150 nan 0.000 0.443 106 L N 0.377 121.610 121.223 0.016 0.000 3.017 106 L HA 0.155 4.492 4.340 -0.004 0.000 0.255 106 L C -0.294 176.589 176.870 0.021 0.000 1.247 106 L CA -0.485 54.379 54.840 0.040 0.000 1.038 106 L CB 0.047 42.164 42.059 0.097 0.000 1.380 106 L HN 0.004 nan 8.230 nan 0.000 0.548 107 T N 1.828 116.380 114.554 -0.002 0.000 2.793 107 T HA 0.385 4.732 4.350 -0.004 0.000 0.289 107 T C 0.885 175.584 174.700 -0.002 0.000 0.956 107 T CA 0.873 62.964 62.100 -0.014 0.000 1.177 107 T CB 0.514 69.366 68.868 -0.027 0.000 0.897 107 T HN 0.671 nan 8.240 nan 0.000 0.533 111 T N 1.768 116.351 114.554 0.048 0.000 2.916 111 T HA 0.643 4.991 4.350 -0.004 0.000 0.305 111 T C -0.583 174.151 174.700 0.057 0.000 1.119 111 T CA -0.506 61.632 62.100 0.064 0.000 1.008 111 T CB 1.341 70.260 68.868 0.086 0.000 1.129 111 T HN 0.248 nan 8.240 nan 0.000 0.480 112 I N 4.012 124.620 120.570 0.063 0.000 2.362 112 I HA 0.406 4.574 4.170 -0.004 0.000 0.289 112 I C -0.195 175.967 176.117 0.076 0.000 0.994 112 I CA -1.159 60.175 61.300 0.056 0.000 1.158 112 I CB 1.279 39.302 38.000 0.039 0.000 1.315 112 I HN 0.522 nan 8.210 nan 0.000 0.451 113 I N 4.048 124.664 120.570 0.075 0.000 2.428 113 I HA 0.891 5.059 4.170 -0.004 0.000 0.296 113 I C -0.359 175.805 176.117 0.078 0.000 0.985 113 I CA -0.312 61.040 61.300 0.087 0.000 1.260 113 I CB 1.117 39.167 38.000 0.085 0.000 1.389 113 I HN 0.579 nan 8.210 nan 0.000 0.484 114 A N 4.308 127.161 122.820 0.055 0.000 2.566 114 A HA 1.038 5.356 4.320 -0.004 0.000 0.292 114 A C -0.978 176.583 177.584 -0.040 0.000 1.112 114 A CA -0.153 51.907 52.037 0.037 0.000 0.707 114 A CB 1.723 20.741 19.000 0.030 0.000 1.302 114 A HN 1.774 nan 8.150 nan 0.000 0.409 115 A N -0.574 122.194 122.820 -0.086 0.000 2.601 115 A HA 0.891 5.209 4.320 -0.004 0.000 0.291 115 A C -0.596 176.675 177.584 -0.521 0.000 1.075 115 A CA 0.240 52.145 52.037 -0.221 0.000 0.671 115 A CB 1.081 20.051 19.000 -0.051 0.000 1.277 115 A HN 2.101 nan 8.150 nan 0.000 0.417 116 T N -1.022 113.221 114.554 -0.519 0.000 2.868 116 T HA 0.928 5.275 4.350 -0.004 0.000 0.306 116 T C -0.668 173.793 174.700 -0.397 0.000 1.224 116 T CA 0.604 62.345 62.100 -0.599 0.000 1.012 116 T CB 1.473 70.182 68.868 -0.265 0.000 1.221 116 T HN 2.579 nan 8.240 nan 0.000 0.499 117 A N 1.318 123.947 122.820 -0.318 0.000 2.467 117 A HA 0.775 5.092 4.320 -0.004 0.000 0.301 117 A C 0.944 178.488 177.584 -0.067 0.000 1.126 117 A CA 0.059 52.066 52.037 -0.050 0.000 0.632 117 A CB 0.041 19.154 19.000 0.189 0.000 1.331 117 A HN 1.186 nan 8.150 nan 0.000 0.482 118 G N 0.020 108.812 108.800 -0.015 0.000 2.424 118 G HA2 0.284 4.242 3.960 -0.004 0.000 0.214 118 G HA3 0.284 4.242 3.960 -0.004 0.000 0.214 118 G C 1.034 175.887 174.900 -0.078 0.000 1.202 118 G CA 1.814 46.872 45.100 -0.070 0.000 0.793 118 G HN 1.690 nan 8.290 nan 0.000 0.534 119 S N -0.750 114.938 115.700 -0.020 0.000 2.690 119 S HA 0.669 5.137 4.470 -0.004 0.000 0.285 119 S C 0.858 175.505 174.600 0.079 0.000 1.135 119 S CA 0.114 58.298 58.200 -0.027 0.000 1.020 119 S CB 1.716 64.874 63.200 -0.071 0.000 1.159 119 S HN 0.668 nan 8.310 nan 0.000 0.534 120 A N -0.110 122.711 122.820 0.002 0.000 2.390 120 A HA 0.215 4.532 4.320 -0.004 0.000 0.232 120 A C 1.961 179.406 177.584 -0.232 0.000 1.233 120 A CA -0.198 51.811 52.037 -0.046 0.000 0.907 120 A CB -0.527 18.441 19.000 -0.053 0.000 0.967 120 A HN 0.823 nan 8.150 nan 0.000 0.512 121 R N -0.406 119.963 120.500 -0.217 0.000 2.170 121 R HA -0.182 4.156 4.340 -0.004 0.000 0.242 121 R C 0.455 176.581 176.300 -0.290 0.000 1.145 121 R CA 1.953 57.882 56.100 -0.286 0.000 0.984 121 R CB -0.744 29.337 30.300 -0.365 0.000 0.869 121 R HN 0.707 nan 8.270 nan 0.000 0.455 122 H N 0.653 119.601 119.070 -0.203 0.000 2.487 122 H HA 0.149 4.703 4.556 -0.003 0.000 0.290 122 H C 1.638 176.622 175.328 -0.574 0.000 1.081 122 H CA 0.088 56.004 56.048 -0.219 0.000 1.116 122 H CB 0.785 30.545 29.762 -0.003 0.000 1.560 122 H HN 0.379 nan 8.280 nan 0.000 0.548 123 S N 0.684 115.839 115.700 -0.909 0.000 2.400 123 S HA -0.165 4.303 4.470 -0.004 0.000 0.232 123 S C 1.687 176.042 174.600 -0.409 0.000 1.025 123 S CA 0.861 58.284 58.200 -1.296 0.000 0.993 123 S CB -0.343 62.343 63.200 -0.856 0.000 0.808 123 S HN 0.459 nan 8.310 nan 0.000 0.478 124 L N 1.462 122.589 121.223 -0.160 0.000 2.700 124 L HA 0.096 4.434 4.340 -0.004 0.000 0.240 124 L C 2.366 179.324 176.870 0.146 0.000 1.162 124 L CA 0.242 55.124 54.840 0.070 0.000 0.874 124 L CB -0.496 41.693 42.059 0.218 0.000 1.001 124 L HN 0.312 nan 8.230 nan 0.000 0.447 125 V N 0.049 120.000 119.914 0.061 0.000 2.515 125 V HA -0.239 3.879 4.120 -0.004 0.000 0.250 125 V C 2.223 178.381 176.094 0.107 0.000 1.058 125 V CA 1.457 63.809 62.300 0.086 0.000 1.064 125 V CB 0.047 31.923 31.823 0.090 0.000 0.675 125 V HN 0.394 nan 8.190 nan 0.000 0.461 126 L N -0.135 121.157 121.223 0.115 0.000 1.989 126 L HA -0.169 4.168 4.340 -0.004 0.000 0.211 126 L C 2.115 179.000 176.870 0.025 0.000 1.071 126 L CA 2.193 57.092 54.840 0.098 0.000 0.749 126 L CB -0.681 41.450 42.059 0.120 0.000 0.890 126 L HN 0.328 nan 8.230 nan 0.000 0.431 127 D N -2.009 118.353 120.400 -0.063 0.000 2.339 127 D HA -0.028 4.610 4.640 -0.004 0.000 0.217 127 D C 0.926 176.969 176.300 -0.430 0.000 1.050 127 D CA 0.653 54.506 54.000 -0.244 0.000 0.856 127 D CB 0.478 41.060 40.800 -0.363 0.000 0.922 127 D HN 0.344 nan 8.370 nan 0.000 0.518 128 Y N -0.692 119.611 120.300 0.005 0.000 2.527 128 Y HA 0.409 4.957 4.550 -0.004 0.000 0.247 128 Y C 1.391 177.278 175.900 -0.023 0.000 1.138 128 Y CA -0.227 57.865 58.100 -0.013 0.000 1.228 128 Y CB 0.914 39.354 38.460 -0.034 0.000 1.252 128 Y HN -0.035 nan 8.280 nan 0.000 0.531 129 A N -1.225 121.659 122.820 0.108 0.000 1.808 129 A HA 0.205 4.523 4.320 -0.004 0.000 0.190 129 A C 1.295 179.033 177.584 0.258 0.000 1.822 129 A CA 0.173 52.261 52.037 0.086 0.000 1.090 129 A CB -0.611 18.298 19.000 -0.151 0.000 1.004 129 A HN 0.095 nan 8.150 nan 0.000 0.602 130 L N 0.815 122.195 121.223 0.261 0.000 2.017 130 L HA -0.002 4.336 4.340 -0.004 0.000 0.208 130 L C 2.521 179.455 176.870 0.108 0.000 1.073 130 L CA 2.257 57.236 54.840 0.230 0.000 0.745 130 L CB -0.647 41.511 42.059 0.166 0.000 0.894 130 L HN 0.523 nan 8.230 nan 0.000 0.432 131 R N -0.398 120.144 120.500 0.070 0.000 2.091 131 R HA -0.152 4.186 4.340 -0.004 0.000 0.238 131 R C -0.380 175.944 176.300 0.040 0.000 1.136 131 R CA 1.599 57.719 56.100 0.032 0.000 0.959 131 R CB -1.117 29.175 30.300 -0.013 0.000 0.856 131 R HN 0.266 nan 8.270 nan 0.000 0.437 132 P HA -0.138 nan 4.420 nan 0.000 0.218 132 P C 1.034 178.393 177.300 0.099 0.000 1.149 132 P CA 0.746 63.889 63.100 0.070 0.000 0.817 132 P CB 0.008 31.751 31.700 0.071 0.000 0.785 133 L N -0.705 120.574 121.223 0.093 0.000 1.976 133 L HA -0.133 4.204 4.340 -0.004 0.000 0.209 133 L C 2.086 178.976 176.870 0.034 0.000 1.071 133 L CA 1.973 56.844 54.840 0.052 0.000 0.746 133 L CB -1.515 40.522 42.059 -0.038 0.000 0.890 133 L HN -0.100 nan 8.230 nan 0.000 0.432 134 L N -1.019 120.193 121.223 -0.019 0.000 2.083 134 L HA -0.177 4.161 4.340 -0.004 0.000 0.209 134 L C 2.567 179.468 176.870 0.052 0.000 1.083 134 L CA 1.644 56.487 54.840 0.004 0.000 0.752 134 L CB -1.487 40.578 42.059 0.010 0.000 0.899 134 L HN 0.330 nan 8.230 nan 0.000 0.433 135 S N -1.417 114.321 115.700 0.064 0.000 2.356 135 S HA -0.171 4.296 4.470 -0.004 0.000 0.223 135 S C 0.985 175.635 174.600 0.083 0.000 1.032 135 S CA 0.456 58.694 58.200 0.063 0.000 1.005 135 S CB -0.351 62.885 63.200 0.061 0.000 0.867 135 S HN 0.370 nan 8.310 nan 0.000 0.449 139 A N 0.967 123.795 122.820 0.013 0.000 2.304 139 A HA 0.546 4.864 4.320 -0.004 0.000 0.271 139 A C 0.236 177.836 177.584 0.026 0.000 1.091 139 A CA -0.356 51.700 52.037 0.030 0.000 0.812 139 A CB 1.018 20.054 19.000 0.059 0.000 1.056 139 A HN 0.119 nan 8.150 nan 0.000 0.489 140 V N 2.730 122.660 119.914 0.027 0.000 2.318 140 V HA 0.525 4.643 4.120 -0.004 0.000 0.271 140 V C -0.552 175.559 176.094 0.029 0.000 1.030 140 V CA -0.408 61.905 62.300 0.022 0.000 0.844 140 V CB 0.534 32.367 31.823 0.016 0.000 1.015 140 V HN 0.572 nan 8.190 nan 0.000 0.460 141 V N 7.982 127.913 119.914 0.029 0.000 2.389 141 V HA 0.254 4.372 4.120 -0.004 0.000 0.264 141 V C 0.671 176.779 176.094 0.024 0.000 1.049 141 V CA -0.036 62.283 62.300 0.032 0.000 0.932 141 V CB 1.232 33.075 31.823 0.034 0.000 1.011 141 V HN 0.989 nan 8.190 nan 0.000 0.475 142 V N 4.575 124.503 119.914 0.025 0.000 2.814 142 V HA 0.104 4.222 4.120 -0.004 0.000 0.307 142 V C -1.104 175.000 176.094 0.017 0.000 1.089 142 V CA -0.534 61.777 62.300 0.018 0.000 1.212 142 V CB -0.020 31.813 31.823 0.017 0.000 0.912 142 V HN 0.647 nan 8.190 nan 0.000 0.497 143 P HA -0.105 nan 4.420 nan 0.000 0.215 143 P C 0.760 178.071 177.300 0.018 0.000 1.163 143 P CA 1.654 64.760 63.100 0.011 0.000 0.894 143 P CB -0.264 31.441 31.700 0.008 0.000 0.791 144 T N 1.268 115.834 114.554 0.020 0.000 2.840 144 T HA 0.324 4.671 4.350 -0.004 0.000 0.276 144 T C 0.812 175.538 174.700 0.044 0.000 0.912 144 T CA -0.102 62.016 62.100 0.030 0.000 1.116 144 T CB -0.318 68.560 68.868 0.017 0.000 0.895 144 T HN 0.049 nan 8.240 nan 0.000 0.570 145 G N 1.737 110.575 108.800 0.063 0.000 2.507 145 G HA2 0.495 4.453 3.960 -0.004 0.000 0.271 145 G HA3 0.495 4.453 3.960 -0.004 0.000 0.271 145 G C -0.620 174.361 174.900 0.135 0.000 1.189 145 G CA -0.535 44.619 45.100 0.089 0.000 0.859 145 G HN 0.574 nan 8.290 nan 0.000 0.542 146 V N 1.374 121.383 119.914 0.158 0.000 2.350 146 V HA 0.371 4.489 4.120 -0.004 0.000 0.285 146 V C -1.066 175.213 176.094 0.308 0.000 1.014 146 V CA -0.584 61.856 62.300 0.233 0.000 0.831 146 V CB 1.001 32.903 31.823 0.132 0.000 1.000 146 V HN 0.596 nan 8.190 nan 0.000 0.433 147 F N 4.330 124.438 119.950 0.262 0.000 2.402 147 F HA 0.758 5.283 4.527 -0.003 0.000 0.355 147 F C 0.429 176.288 175.800 0.098 0.000 1.123 147 F CA -0.611 57.480 58.000 0.152 0.000 1.021 147 F CB 1.236 40.285 39.000 0.081 0.000 1.160 147 F HN 0.529 nan 8.300 nan 0.000 0.451 148 A N 5.389 128.025 122.820 -0.306 0.000 2.294 148 A HA 0.700 5.018 4.320 -0.004 0.000 0.316 148 A C -0.325 177.033 177.584 -0.377 0.000 1.359 148 A CA -0.314 51.563 52.037 -0.266 0.000 0.956 148 A CB -0.257 18.826 19.000 0.139 0.000 1.155 148 A HN 0.964 nan 8.150 nan 0.000 0.544 149 A N 3.081 125.701 122.820 -0.334 0.000 2.316 149 A HA 0.466 4.784 4.320 -0.004 0.000 0.311 149 A C 1.408 178.549 177.584 -0.738 0.000 1.339 149 A CA 0.214 52.075 52.037 -0.294 0.000 0.960 149 A CB -0.460 18.476 19.000 -0.107 0.000 1.152 149 A HN 1.351 nan 8.150 nan 0.000 0.547 150 T N -0.277 113.825 114.554 -0.752 0.000 2.996 150 T HA -0.140 4.208 4.350 -0.004 0.000 0.271 150 T C 0.888 175.094 174.700 -0.823 0.000 1.126 150 T CA 1.860 63.286 62.100 -1.123 0.000 1.103 150 T CB -0.274 68.311 68.868 -0.471 0.000 0.870 150 T HN 0.715 nan 8.240 nan 0.000 0.528 151 E N 0.780 120.682 120.200 -0.498 0.000 2.478 151 E HA 0.023 4.371 4.350 -0.004 0.000 0.194 151 E C 0.414 176.867 176.600 -0.246 0.000 1.045 151 E CA 0.267 56.494 56.400 -0.290 0.000 0.868 151 E CB 0.267 29.863 29.700 -0.174 0.000 0.885 151 E HN 0.551 nan 8.360 nan 0.000 0.505 152 D N -0.026 120.174 120.400 -0.335 0.000 2.593 152 D HA 0.091 4.728 4.640 -0.004 0.000 0.241 152 D C -0.407 175.913 176.300 0.034 0.000 1.257 152 D CA -0.060 53.856 54.000 -0.139 0.000 0.828 152 D CB 0.172 40.910 40.800 -0.104 0.000 1.049 152 D HN -0.042 nan 8.370 nan 0.000 0.490 153 F N 1.453 121.372 119.950 -0.052 0.000 2.370 153 F HA 0.529 5.054 4.527 -0.003 0.000 0.319 153 F C 1.666 177.475 175.800 0.014 0.000 1.129 153 F CA -0.741 57.253 58.000 -0.009 0.000 1.109 153 F CB 0.228 39.230 39.000 0.004 0.000 1.262 153 F HN 0.094 nan 8.300 nan 0.000 0.534 154 G N 0.219 109.162 108.800 0.238 0.000 2.785 154 G HA2 0.435 4.393 3.960 -0.004 0.000 0.685 154 G HA3 0.435 4.393 3.960 -0.004 0.000 0.685 154 G C 0.010 174.971 174.900 0.102 0.000 1.480 154 G CA -0.122 45.058 45.100 0.133 0.000 0.915 154 G HN 1.905 nan 8.290 nan 0.000 0.576 155 G N 0.921 109.764 108.800 0.072 0.000 2.750 155 G HA2 0.121 4.079 3.960 -0.004 0.000 0.228 155 G HA3 0.121 4.079 3.960 -0.004 0.000 0.228 155 G C -0.682 174.256 174.900 0.062 0.000 1.367 155 G CA 0.541 45.675 45.100 0.057 0.000 0.871 155 G HN 1.235 nan 8.290 nan 0.000 0.560 156 P HA -0.043 nan 4.420 nan 0.000 0.216 156 P C 1.722 179.066 177.300 0.074 0.000 1.153 156 P CA 1.964 65.096 63.100 0.054 0.000 0.858 156 P CB -0.038 31.687 31.700 0.041 0.000 0.789 157 E N -0.842 119.406 120.200 0.079 0.000 2.033 157 E HA -0.162 4.186 4.350 -0.004 0.000 0.199 157 E C 2.318 179.016 176.600 0.163 0.000 1.011 157 E CA 1.501 57.962 56.400 0.103 0.000 0.815 157 E CB -1.043 28.705 29.700 0.080 0.000 0.755 157 E HN 0.253 nan 8.360 nan 0.000 0.451 158 G N 0.786 109.695 108.800 0.181 0.000 2.432 158 G HA2 -0.216 3.742 3.960 -0.004 0.000 0.219 158 G HA3 -0.216 3.742 3.960 -0.004 0.000 0.219 158 G C 1.647 176.660 174.900 0.189 0.000 1.135 158 G CA 0.809 46.058 45.100 0.248 0.000 0.767 158 G HN 0.340 nan 8.290 nan 0.000 0.550 159 A N 0.229 123.121 122.820 0.119 0.000 1.972 159 A HA 0.010 4.327 4.320 -0.004 0.000 0.219 159 A C 2.190 179.819 177.584 0.075 0.000 1.169 159 A CA 1.773 53.854 52.037 0.073 0.000 0.635 159 A CB -0.214 18.818 19.000 0.053 0.000 0.810 159 A HN 0.310 nan 8.150 nan 0.000 0.446 160 E N -1.391 118.876 120.200 0.111 0.000 2.170 160 E HA -0.059 4.289 4.350 -0.004 0.000 0.191 160 E C 1.620 178.309 176.600 0.148 0.000 0.981 160 E CA 0.500 56.964 56.400 0.107 0.000 0.830 160 E CB -0.206 29.561 29.700 0.112 0.000 0.775 160 E HN 0.613 nan 8.360 nan 0.000 0.470 161 F N 2.567 122.542 119.950 0.042 0.000 2.146 161 F HA -0.103 4.422 4.527 -0.003 0.000 0.298 161 F C 1.828 177.631 175.800 0.005 0.000 1.096 161 F CA 1.163 59.191 58.000 0.046 0.000 1.275 161 F CB -0.299 38.755 39.000 0.089 0.000 1.008 161 F HN -0.022 nan 8.300 nan 0.000 0.480 162 N N 0.594 119.218 118.700 -0.127 0.000 2.223 162 N HA -0.179 4.559 4.740 -0.004 0.000 0.185 162 N C 1.816 177.209 175.510 -0.195 0.000 1.016 162 N CA 1.023 53.929 53.050 -0.240 0.000 0.863 162 N CB -0.300 38.119 38.487 -0.112 0.000 0.983 162 N HN 0.191 nan 8.380 nan 0.000 0.429 163 K N 1.627 121.965 120.400 -0.104 0.000 2.103 163 K HA 0.033 4.350 4.320 -0.004 0.000 0.204 163 K C 1.955 178.499 176.600 -0.094 0.000 1.052 163 K CA 0.762 57.005 56.287 -0.073 0.000 0.945 163 K CB -0.132 32.355 32.500 -0.023 0.000 0.722 163 K HN 0.056 nan 8.250 nan 0.000 0.443 164 R N 0.133 120.565 120.500 -0.114 0.000 2.092 164 R HA -0.011 4.327 4.340 -0.004 0.000 0.231 164 R C 2.062 178.253 176.300 -0.182 0.000 1.119 164 R CA 1.369 57.408 56.100 -0.102 0.000 0.970 164 R CB -0.224 30.060 30.300 -0.026 0.000 0.864 164 R HN 0.199 nan 8.270 nan 0.000 0.440 165 I N 0.589 120.953 120.570 -0.343 0.000 2.226 165 I HA -0.244 3.924 4.170 -0.004 0.000 0.245 165 I C 2.562 178.577 176.117 -0.170 0.000 1.100 165 I CA 1.279 62.390 61.300 -0.316 0.000 1.374 165 I CB -0.483 37.257 38.000 -0.432 0.000 1.057 165 I HN 0.260 nan 8.210 nan 0.000 0.413 166 A N 0.831 123.564 122.820 -0.146 0.000 1.902 166 A HA -0.243 4.074 4.320 -0.004 0.000 0.217 166 A C 2.487 180.033 177.584 -0.063 0.000 1.181 166 A CA 1.648 53.631 52.037 -0.090 0.000 0.623 166 A CB -0.671 18.284 19.000 -0.075 0.000 0.818 166 A HN 0.336 nan 8.150 nan 0.000 0.443 167 R N -0.386 120.079 120.500 -0.059 0.000 2.096 167 R HA -0.112 4.226 4.340 -0.004 0.000 0.235 167 R C 2.244 178.526 176.300 -0.029 0.000 1.127 167 R CA 1.407 57.486 56.100 -0.035 0.000 0.968 167 R CB -0.362 29.924 30.300 -0.024 0.000 0.861 167 R HN 0.460 nan 8.270 nan 0.000 0.440 168 A N 0.558 123.354 122.820 -0.040 0.000 1.930 168 A HA -0.028 4.290 4.320 -0.004 0.000 0.217 168 A C 2.304 179.874 177.584 -0.023 0.000 1.175 168 A CA 1.432 53.454 52.037 -0.025 0.000 0.627 168 A CB -0.553 18.430 19.000 -0.029 0.000 0.815 168 A HN 0.499 nan 8.150 nan 0.000 0.443 169 A N -0.386 122.411 122.820 -0.037 0.000 1.930 169 A HA 0.157 4.474 4.320 -0.004 0.000 0.217 169 A C 2.379 179.951 177.584 -0.020 0.000 1.175 169 A CA 1.829 53.848 52.037 -0.030 0.000 0.627 169 A CB -1.316 17.659 19.000 -0.042 0.000 0.815 169 A HN 0.675 nan 8.150 nan 0.000 0.443 170 G N -0.450 108.337 108.800 -0.022 0.000 2.421 170 G HA2 -0.227 3.731 3.960 -0.004 0.000 0.216 170 G HA3 -0.227 3.731 3.960 -0.004 0.000 0.216 170 G C 1.425 176.320 174.900 -0.008 0.000 1.171 170 G CA 1.053 46.144 45.100 -0.015 0.000 0.775 170 G HN 0.626 nan 8.290 nan 0.000 0.543 171 E N -0.496 119.700 120.200 -0.007 0.000 2.058 171 E HA -0.124 4.223 4.350 -0.004 0.000 0.194 171 E C 2.377 178.979 176.600 0.002 0.000 0.997 171 E CA 0.900 57.300 56.400 -0.001 0.000 0.801 171 E CB -0.175 29.526 29.700 0.001 0.000 0.746 171 E HN 0.326 nan 8.360 nan 0.000 0.450 172 L N 0.650 121.874 121.223 0.003 0.000 2.027 172 L HA -0.074 4.264 4.340 -0.004 0.000 0.206 172 L C 2.189 179.062 176.870 0.006 0.000 1.074 172 L CA 1.972 56.816 54.840 0.008 0.000 0.745 172 L CB -0.728 41.337 42.059 0.009 0.000 0.898 172 L HN 0.063 nan 8.230 nan 0.000 0.433 173 A N -1.345 121.476 122.820 0.001 0.000 1.917 173 A HA -0.250 4.068 4.320 -0.004 0.000 0.219 173 A C 2.390 179.975 177.584 0.002 0.000 1.182 173 A CA 2.259 54.296 52.037 0.000 0.000 0.633 173 A CB -1.030 17.968 19.000 -0.004 0.000 0.819 173 A HN 0.554 nan 8.150 nan 0.000 0.448 174 S N -0.409 115.291 115.700 0.001 0.000 2.348 174 S HA -0.115 4.353 4.470 -0.004 0.000 0.221 174 S C 1.798 176.400 174.600 0.004 0.000 1.033 174 S CA 1.424 59.625 58.200 0.001 0.000 1.010 174 S CB -0.389 62.811 63.200 0.001 0.000 0.891 174 S HN 0.365 nan 8.310 nan 0.000 0.442 175 L N 1.691 122.917 121.223 0.006 0.000 2.012 175 L HA -0.022 4.316 4.340 -0.004 0.000 0.210 175 L C 2.113 178.988 176.870 0.009 0.000 1.073 175 L CA 1.425 56.270 54.840 0.008 0.000 0.748 175 L CB -1.170 40.896 42.059 0.011 0.000 0.891 175 L HN 0.328 nan 8.230 nan 0.000 0.431 176 I N -0.570 120.006 120.570 0.010 0.000 2.208 176 I HA -0.260 3.907 4.170 -0.004 0.000 0.245 176 I C 2.155 178.278 176.117 0.010 0.000 1.097 176 I CA 1.558 62.865 61.300 0.012 0.000 1.363 176 I CB -0.297 37.711 38.000 0.012 0.000 1.051 176 I HN 0.235 nan 8.210 nan 0.000 0.413 177 V N -1.028 118.890 119.914 0.007 0.000 3.406 177 V HA -0.047 4.071 4.120 -0.004 0.000 0.263 177 V C 1.874 177.971 176.094 0.004 0.000 1.172 177 V CA 1.107 63.411 62.300 0.006 0.000 1.140 177 V CB -0.791 31.034 31.823 0.004 0.000 0.784 177 V HN 0.611 nan 8.190 nan 0.000 0.467 178 E N 0.489 120.691 120.200 0.004 0.000 2.479 178 E HA 0.102 4.450 4.350 -0.004 0.000 0.193 178 E C 0.452 177.053 176.600 0.002 0.000 1.049 178 E CA -0.224 56.177 56.400 0.002 0.000 0.870 178 E CB -0.052 29.649 29.700 0.002 0.000 0.944 178 E HN 0.763 nan 8.360 nan 0.000 0.492 179 E N 1.415 121.617 120.200 0.004 0.000 2.354 179 E HA 0.155 4.503 4.350 -0.004 0.000 0.269 179 E C -0.545 176.056 176.600 0.002 0.000 1.036 179 E CA -0.325 56.078 56.400 0.005 0.000 0.876 179 E CB 1.554 31.260 29.700 0.009 0.000 1.009 179 E HN 0.047 nan 8.360 nan 0.000 0.416 180 S N 0.000 115.700 115.700 0.000 0.000 2.498 180 S HA 0.000 4.468 4.470 -0.004 0.000 0.327 180 S CA 0.000 58.197 58.200 -0.004 0.000 1.107 180 S CB 0.000 63.196 63.200 -0.007 0.000 0.593 180 S HN 0.000 nan 8.310 nan 0.000 0.517