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 3fet_1_A DATA FIRST_RESID -2 DATA SEQUENCE SNAXKFLTVS DDXNFLRQVN TLVAGKGDXD SVIIGEGDAK GLGSKVLYRA DATA SEQUENCE KKGTPFDAVS EGILKIAGNY DYIAIGSTEV GREIAGYLSF KTGFYTATEI DATA SEQUENCE FSLEFNGQKA HTKRFFYGGK TVIEEESDAR ILTVAPGVIE AKDLGTTPEI DATA SEQUENCE RDLEIGQSRI KITKF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -2 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.591 174.600 -0.014 0.000 1.055 -2 S CA 0.000 58.194 58.200 -0.010 0.000 1.107 -2 S CB 0.000 63.196 63.200 -0.007 0.000 0.593 -1 N N 3.495 122.187 118.700 -0.013 0.000 2.635 -1 N HA 0.068 4.807 4.740 -0.001 0.000 0.191 -1 N C 0.481 175.978 175.510 -0.021 0.000 1.155 -1 N CA 0.718 53.758 53.050 -0.017 0.000 0.927 -1 N CB -0.234 38.246 38.487 -0.013 0.000 0.976 -1 N HN 0.700 nan 8.380 nan 0.000 0.448 3 F N 2.086 122.189 119.950 0.255 0.000 2.480 3 F HA 0.548 5.074 4.527 -0.001 0.000 0.329 3 F C -0.215 175.533 175.800 -0.086 0.000 1.091 3 F CA -1.119 56.972 58.000 0.152 0.000 0.972 3 F CB 1.334 40.389 39.000 0.092 0.000 1.150 3 F HN 0.284 nan 8.300 nan 0.000 0.467 4 L N 3.164 124.287 121.223 -0.167 0.000 2.325 4 L HA 0.575 4.915 4.340 -0.001 0.000 0.281 4 L C -0.125 176.680 176.870 -0.107 0.000 1.004 4 L CA -0.158 54.405 54.840 -0.462 0.000 0.823 4 L CB 1.307 42.767 42.059 -0.997 0.000 1.236 4 L HN 0.698 nan 8.230 nan 0.000 0.415 5 T N 2.213 116.741 114.554 -0.044 0.000 2.902 5 T HA 0.840 5.190 4.350 -0.001 0.000 0.283 5 T C -0.484 174.196 174.700 -0.033 0.000 1.009 5 T CA -0.686 61.407 62.100 -0.011 0.000 1.051 5 T CB 1.607 70.478 68.868 0.005 0.000 0.999 5 T HN 0.398 nan 8.240 nan 0.000 0.474 6 V N 1.430 121.315 119.914 -0.049 0.000 2.808 6 V HA 0.836 4.956 4.120 -0.001 0.000 0.308 6 V C -0.287 175.746 176.094 -0.103 0.000 1.099 6 V CA -0.743 61.522 62.300 -0.057 0.000 0.920 6 V CB 1.871 33.660 31.823 -0.056 0.000 1.014 6 V HN 1.192 nan 8.190 nan 0.000 0.425 7 S N 1.132 116.785 115.700 -0.078 0.000 2.567 7 S HA 0.395 4.865 4.470 -0.001 0.000 0.270 7 S C -0.785 173.793 174.600 -0.037 0.000 1.152 7 S CA -0.212 57.919 58.200 -0.114 0.000 0.835 7 S CB 1.987 65.108 63.200 -0.132 0.000 1.115 7 S HN 0.996 nan 8.310 nan 0.000 0.459 8 D N 1.198 121.582 120.400 -0.026 0.000 2.342 8 D HA 0.198 4.837 4.640 -0.001 0.000 0.221 8 D C 0.136 176.467 176.300 0.052 0.000 1.101 8 D CA 0.027 54.039 54.000 0.020 0.000 0.837 8 D CB 0.173 40.989 40.800 0.027 0.000 0.938 8 D HN 0.463 nan 8.370 nan 0.000 0.508 12 F N 1.013 120.971 119.950 0.015 0.000 2.146 12 F HA -0.002 4.525 4.527 -0.001 0.000 0.298 12 F C 1.929 177.738 175.800 0.015 0.000 1.096 12 F CA 0.849 58.859 58.000 0.017 0.000 1.275 12 F CB 0.126 39.137 39.000 0.019 0.000 1.008 12 F HN 0.168 nan 8.300 nan 0.000 0.480 13 L N 1.210 122.561 121.223 0.213 0.000 2.013 13 L HA -0.253 4.087 4.340 -0.001 0.000 0.212 13 L C 2.373 179.301 176.870 0.097 0.000 1.073 13 L CA 1.792 56.689 54.840 0.095 0.000 0.753 13 L CB -0.765 41.327 42.059 0.055 0.000 0.890 13 L HN 0.016 nan 8.230 nan 0.000 0.432 14 R N -1.058 119.501 120.500 0.099 0.000 2.091 14 R HA -0.204 4.136 4.340 -0.001 0.000 0.238 14 R C 2.221 178.568 176.300 0.078 0.000 1.136 14 R CA 1.907 58.050 56.100 0.071 0.000 0.959 14 R CB -0.439 29.893 30.300 0.055 0.000 0.856 14 R HN 0.581 nan 8.270 nan 0.000 0.437 15 Q N 0.033 119.907 119.800 0.124 0.000 2.084 15 Q HA -0.120 4.219 4.340 -0.001 0.000 0.202 15 Q C 2.260 178.335 176.000 0.124 0.000 0.978 15 Q CA 1.546 57.422 55.803 0.122 0.000 0.844 15 Q CB -0.079 28.744 28.738 0.143 0.000 0.898 15 Q HN 0.160 nan 8.270 nan 0.000 0.426 16 V N 1.784 121.793 119.914 0.158 0.000 2.287 16 V HA -0.284 3.836 4.120 -0.001 0.000 0.248 16 V C 1.656 177.757 176.094 0.011 0.000 1.053 16 V CA 1.983 64.330 62.300 0.079 0.000 1.027 16 V CB -0.685 31.158 31.823 0.034 0.000 0.646 16 V HN 0.382 nan 8.190 nan 0.000 0.447 17 N N 0.163 118.871 118.700 0.013 0.000 2.149 17 N HA -0.147 4.592 4.740 -0.001 0.000 0.188 17 N C 1.874 177.363 175.510 -0.035 0.000 1.019 17 N CA 1.916 54.954 53.050 -0.019 0.000 0.857 17 N CB -0.796 37.691 38.487 0.001 0.000 0.997 17 N HN 0.476 nan 8.380 nan 0.000 0.426 18 T N 1.178 115.727 114.554 -0.007 0.000 2.746 18 T HA -0.096 4.254 4.350 -0.001 0.000 0.267 18 T C 1.915 176.597 174.700 -0.030 0.000 1.039 18 T CA 0.673 62.767 62.100 -0.011 0.000 1.142 18 T CB -0.348 68.527 68.868 0.012 0.000 0.866 18 T HN 0.129 nan 8.240 nan 0.000 0.444 19 L N 0.962 122.170 121.223 -0.026 0.000 2.083 19 L HA 0.029 4.369 4.340 -0.001 0.000 0.209 19 L C 2.261 179.055 176.870 -0.127 0.000 1.083 19 L CA 1.484 56.296 54.840 -0.046 0.000 0.752 19 L CB -0.389 41.659 42.059 -0.017 0.000 0.899 19 L HN 0.061 nan 8.230 nan 0.000 0.433 20 V N -0.467 119.324 119.914 -0.205 0.000 3.052 20 V HA -0.012 4.108 4.120 -0.001 0.000 0.254 20 V C 2.641 178.515 176.094 -0.367 0.000 1.100 20 V CA 0.855 62.887 62.300 -0.446 0.000 1.112 20 V CB -0.516 30.955 31.823 -0.586 0.000 0.738 20 V HN 0.572 nan 8.190 nan 0.000 0.469 21 A N 1.207 123.913 122.820 -0.191 0.000 1.882 21 A HA -0.292 4.028 4.320 -0.001 0.000 0.220 21 A C 2.311 179.841 177.584 -0.090 0.000 1.253 21 A CA 2.462 54.432 52.037 -0.112 0.000 0.664 21 A CB -1.433 17.531 19.000 -0.060 0.000 0.838 21 A HN 0.577 nan 8.150 nan 0.000 0.460 22 G N -1.722 107.035 108.800 -0.072 0.000 2.708 22 G HA2 -0.015 3.945 3.960 -0.001 0.000 0.210 22 G HA3 -0.015 3.945 3.960 -0.001 0.000 0.210 22 G C 1.419 176.299 174.900 -0.033 0.000 1.141 22 G CA 1.064 46.141 45.100 -0.038 0.000 0.788 22 G HN 0.615 nan 8.290 nan 0.000 0.531 23 K N -1.016 119.336 120.400 -0.080 0.000 2.348 23 K HA 0.398 4.717 4.320 -0.001 0.000 0.194 23 K C 1.123 177.750 176.600 0.045 0.000 1.052 23 K CA 0.604 56.868 56.287 -0.039 0.000 1.004 23 K CB 0.881 33.349 32.500 -0.054 0.000 0.873 23 K HN 0.309 nan 8.250 nan 0.000 0.523 24 G N -0.398 108.443 108.800 0.069 0.000 2.341 24 G HA2 0.021 3.981 3.960 -0.001 0.000 0.299 24 G HA3 0.021 3.981 3.960 -0.001 0.000 0.299 24 G C -1.730 173.273 174.900 0.172 0.000 1.274 24 G CA -0.713 44.498 45.100 0.184 0.000 0.853 24 G HN -0.085 nan 8.290 nan 0.000 0.493 28 S N -0.371 115.395 115.700 0.109 0.000 2.595 28 S HA 0.774 5.244 4.470 -0.001 0.000 0.281 28 S C -0.970 173.716 174.600 0.143 0.000 1.117 28 S CA -0.671 57.574 58.200 0.076 0.000 0.873 28 S CB 2.215 65.445 63.200 0.049 0.000 1.108 28 S HN 0.245 nan 8.310 nan 0.000 0.477 29 V N 2.350 122.311 119.914 0.078 0.000 2.495 29 V HA 0.592 4.711 4.120 -0.001 0.000 0.298 29 V C -0.833 175.293 176.094 0.053 0.000 1.031 29 V CA -0.610 61.746 62.300 0.092 0.000 0.871 29 V CB 1.424 33.270 31.823 0.038 0.000 0.988 29 V HN 0.773 nan 8.190 nan 0.000 0.432 30 I N 5.450 126.057 120.570 0.063 0.000 2.433 30 I HA 0.583 4.753 4.170 -0.001 0.000 0.292 30 I C -0.588 175.555 176.117 0.043 0.000 1.001 30 I CA -0.278 61.048 61.300 0.043 0.000 1.119 30 I CB 1.472 39.497 38.000 0.042 0.000 1.289 30 I HN 0.539 nan 8.210 nan 0.000 0.438 31 I N 8.414 129.004 120.570 0.033 0.000 2.307 31 I HA 0.718 4.888 4.170 -0.001 0.000 0.289 31 I C 0.753 176.891 176.117 0.035 0.000 1.021 31 I CA 0.239 61.559 61.300 0.034 0.000 1.224 31 I CB 0.520 38.539 38.000 0.032 0.000 1.376 31 I HN 0.874 nan 8.210 nan 0.000 0.470 32 G N 5.480 114.300 108.800 0.034 0.000 2.482 32 G HA2 -0.132 3.828 3.960 -0.001 0.000 0.214 32 G HA3 -0.132 3.828 3.960 -0.001 0.000 0.214 32 G C -0.605 174.314 174.900 0.031 0.000 1.271 32 G CA -0.741 44.378 45.100 0.032 0.000 0.944 32 G HN 0.552 nan 8.290 nan 0.000 0.568 33 E N 0.003 120.222 120.200 0.031 0.000 2.250 33 E HA 0.603 4.953 4.350 -0.001 0.000 0.265 33 E C 0.273 176.891 176.600 0.030 0.000 1.033 33 E CA -0.225 56.192 56.400 0.027 0.000 0.888 33 E CB 1.679 31.393 29.700 0.024 0.000 1.151 33 E HN 1.990 nan 8.360 nan 0.000 0.412 34 G N 1.290 110.106 108.800 0.026 0.000 2.301 34 G HA2 0.070 4.030 3.960 -0.001 0.000 0.290 34 G HA3 0.070 4.030 3.960 -0.001 0.000 0.290 34 G C -1.843 173.071 174.900 0.022 0.000 1.669 34 G CA -1.023 44.093 45.100 0.027 0.000 0.945 34 G HN 0.523 nan 8.290 nan 0.000 0.710 35 D N 0.815 121.226 120.400 0.019 0.000 2.264 35 D HA 0.592 5.232 4.640 -0.001 0.000 0.250 35 D C 1.185 177.494 176.300 0.016 0.000 1.113 35 D CA 0.375 54.384 54.000 0.015 0.000 0.871 35 D CB 1.589 42.397 40.800 0.013 0.000 1.167 35 D HN 0.838 nan 8.370 nan 0.000 0.447 36 A N 4.474 127.301 122.820 0.012 0.000 2.235 36 A HA -0.014 4.305 4.320 -0.001 0.000 0.208 36 A C 1.200 178.790 177.584 0.010 0.000 1.172 36 A CA 0.100 52.144 52.037 0.011 0.000 0.786 36 A CB -0.389 18.614 19.000 0.005 0.000 0.804 36 A HN 0.524 nan 8.150 nan 0.000 0.479 37 K N 0.130 120.536 120.400 0.009 0.000 2.451 37 K HA 0.265 4.585 4.320 -0.001 0.000 0.280 37 K C 1.118 177.723 176.600 0.009 0.000 1.020 37 K CA 0.839 57.131 56.287 0.008 0.000 1.008 37 K CB -0.029 32.475 32.500 0.007 0.000 0.917 37 K HN 0.636 nan 8.250 nan 0.000 0.478 38 G N 3.468 112.273 108.800 0.008 0.000 2.168 38 G HA2 -0.271 3.689 3.960 -0.001 0.000 0.263 38 G HA3 -0.271 3.689 3.960 -0.001 0.000 0.263 38 G C 0.505 175.412 174.900 0.011 0.000 0.977 38 G CA 0.374 45.479 45.100 0.009 0.000 0.659 38 G HN 0.610 nan 8.290 nan 0.000 0.533 39 L N 0.320 121.550 121.223 0.013 0.000 2.083 39 L HA 0.344 4.683 4.340 -0.001 0.000 0.209 39 L C 2.539 179.418 176.870 0.014 0.000 1.083 39 L CA 3.022 57.872 54.840 0.016 0.000 0.752 39 L CB -0.616 41.454 42.059 0.018 0.000 0.899 39 L HN 1.563 nan 8.230 nan 0.000 0.433 40 G N -2.322 106.486 108.800 0.013 0.000 2.217 40 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.246 40 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.246 40 G C 0.654 175.565 174.900 0.019 0.000 0.990 40 G CA 0.449 45.557 45.100 0.013 0.000 0.627 40 G HN 0.485 nan 8.290 nan 0.000 0.522 41 S N 0.015 115.729 115.700 0.024 0.000 2.576 41 S HA 0.360 4.830 4.470 -0.001 0.000 0.272 41 S C 1.412 176.034 174.600 0.036 0.000 1.352 41 S CA 0.581 58.804 58.200 0.038 0.000 1.021 41 S CB 1.739 64.962 63.200 0.038 0.000 0.887 41 S HN 0.522 nan 8.310 nan 0.000 0.542 42 K N 0.623 121.057 120.400 0.056 0.000 2.044 42 K HA 0.068 4.388 4.320 -0.001 0.000 0.204 42 K C -0.133 176.476 176.600 0.015 0.000 1.049 42 K CA 0.930 57.243 56.287 0.044 0.000 0.945 42 K CB 0.124 32.665 32.500 0.069 0.000 0.724 42 K HN 0.430 nan 8.250 nan 0.000 0.440 43 V N 1.835 121.759 119.914 0.016 0.000 2.656 43 V HA 0.323 4.443 4.120 -0.001 0.000 0.307 43 V C -1.219 174.821 176.094 -0.090 0.000 1.051 43 V CA -1.020 61.229 62.300 -0.086 0.000 0.893 43 V CB 1.711 33.447 31.823 -0.146 0.000 0.999 43 V HN 0.171 nan 8.190 nan 0.000 0.426 44 L N 5.245 126.380 121.223 -0.148 0.000 2.319 44 L HA 0.618 4.958 4.340 -0.001 0.000 0.281 44 L C -1.175 175.605 176.870 -0.151 0.000 1.005 44 L CA -0.049 54.749 54.840 -0.070 0.000 0.828 44 L CB 1.070 43.117 42.059 -0.021 0.000 1.227 44 L HN 0.554 nan 8.230 nan 0.000 0.415 45 Y N 4.629 124.945 120.300 0.027 0.000 2.316 45 Y HA 0.554 5.104 4.550 -0.001 0.000 0.331 45 Y C 0.348 176.259 175.900 0.017 0.000 1.083 45 Y CA -0.275 57.841 58.100 0.026 0.000 1.206 45 Y CB 0.951 39.430 38.460 0.032 0.000 1.195 45 Y HN 0.401 nan 8.280 nan 0.000 0.497 46 R N 2.296 122.882 120.500 0.142 0.000 2.494 46 R HA 0.792 5.131 4.340 -0.001 0.000 0.305 46 R C -0.892 175.456 176.300 0.080 0.000 0.959 46 R CA -0.925 55.227 56.100 0.085 0.000 0.864 46 R CB 1.767 32.095 30.300 0.047 0.000 1.159 46 R HN 0.734 nan 8.270 nan 0.000 0.446 47 A N 2.595 125.452 122.820 0.062 0.000 2.320 47 A HA 0.383 4.703 4.320 -0.001 0.000 0.334 47 A C -0.420 177.184 177.584 0.033 0.000 1.147 47 A CA -0.752 51.311 52.037 0.044 0.000 0.820 47 A CB 1.044 20.065 19.000 0.035 0.000 1.218 47 A HN 0.687 nan 8.150 nan 0.000 0.482 48 K N 1.255 121.670 120.400 0.024 0.000 2.436 48 K HA 0.062 4.382 4.320 -0.001 0.000 0.275 48 K C 0.212 176.823 176.600 0.019 0.000 0.999 48 K CA -0.098 56.201 56.287 0.019 0.000 0.980 48 K CB 0.387 32.895 32.500 0.012 0.000 0.919 48 K HN 0.665 nan 8.250 nan 0.000 0.484 49 K N 2.384 122.795 120.400 0.020 0.000 2.489 49 K HA -0.064 4.256 4.320 -0.001 0.000 0.278 49 K C 0.483 177.095 176.600 0.019 0.000 1.000 49 K CA 1.247 57.547 56.287 0.022 0.000 1.012 49 K CB 0.008 32.521 32.500 0.021 0.000 0.903 49 K HN 0.879 nan 8.250 nan 0.000 0.485 50 G N 2.784 111.599 108.800 0.024 0.000 2.168 50 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.257 50 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.257 50 G C 0.139 175.045 174.900 0.009 0.000 0.997 50 G CA 0.607 45.720 45.100 0.022 0.000 0.708 50 G HN 0.674 nan 8.290 nan 0.000 0.520 51 T N 2.678 117.237 114.554 0.008 0.000 2.867 51 T HA 0.391 4.741 4.350 -0.001 0.000 0.297 51 T C -1.640 173.048 174.700 -0.019 0.000 0.989 51 T CA -0.069 62.025 62.100 -0.010 0.000 1.159 51 T CB 0.970 69.835 68.868 -0.006 0.000 0.928 51 T HN 0.175 nan 8.240 nan 0.000 0.538 52 P HA 0.006 nan 4.420 nan 0.000 0.264 52 P C 0.818 178.017 177.300 -0.168 0.000 1.183 52 P CA -0.266 62.748 63.100 -0.143 0.000 0.763 52 P CB 0.194 31.770 31.700 -0.207 0.000 0.807 53 F N 2.650 122.570 119.950 -0.050 0.000 2.307 53 F HA -0.189 4.338 4.527 -0.001 0.000 0.301 53 F C 1.375 177.084 175.800 -0.153 0.000 1.076 53 F CA 1.444 59.399 58.000 -0.075 0.000 1.383 53 F CB -1.313 37.659 39.000 -0.045 0.000 1.055 53 F HN 0.202 nan 8.300 nan 0.000 0.526 54 D N 1.296 121.358 120.400 -0.563 0.000 2.123 54 D HA -0.080 4.559 4.640 -0.001 0.000 0.200 54 D C 2.107 178.207 176.300 -0.334 0.000 0.976 54 D CA 1.262 54.995 54.000 -0.444 0.000 0.831 54 D CB -1.082 39.456 40.800 -0.435 0.000 0.974 54 D HN 0.376 nan 8.370 nan 0.000 0.469 55 A N 0.964 123.645 122.820 -0.233 0.000 1.933 55 A HA -0.062 4.257 4.320 -0.001 0.000 0.218 55 A C 2.533 180.050 177.584 -0.111 0.000 1.175 55 A CA 1.597 53.548 52.037 -0.143 0.000 0.628 55 A CB -0.845 18.091 19.000 -0.106 0.000 0.814 55 A HN 0.177 nan 8.150 nan 0.000 0.444 56 V N -0.125 119.734 119.914 -0.091 0.000 2.261 56 V HA -0.233 3.886 4.120 -0.001 0.000 0.246 56 V C 2.768 178.815 176.094 -0.079 0.000 1.047 56 V CA 2.369 64.637 62.300 -0.052 0.000 1.015 56 V CB -0.997 30.824 31.823 -0.003 0.000 0.642 56 V HN 0.553 nan 8.190 nan 0.000 0.446 57 S N -0.600 115.016 115.700 -0.139 0.000 2.383 57 S HA -0.205 4.265 4.470 -0.001 0.000 0.229 57 S C 1.974 176.481 174.600 -0.155 0.000 1.030 57 S CA 1.352 59.438 58.200 -0.190 0.000 1.002 57 S CB -0.308 62.596 63.200 -0.493 0.000 0.829 57 S HN 0.593 nan 8.310 nan 0.000 0.467 58 E N 0.811 120.894 120.200 -0.195 0.000 2.107 58 E HA -0.035 4.315 4.350 -0.001 0.000 0.191 58 E C 2.365 178.950 176.600 -0.025 0.000 0.982 58 E CA 0.887 57.256 56.400 -0.052 0.000 0.809 58 E CB -0.679 28.995 29.700 -0.043 0.000 0.756 58 E HN 0.548 nan 8.360 nan 0.000 0.459 59 G N 1.413 110.184 108.800 -0.048 0.000 2.440 59 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.218 59 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.218 59 G C 1.747 176.610 174.900 -0.061 0.000 1.154 59 G CA 0.640 45.714 45.100 -0.044 0.000 0.767 59 G HN 0.192 nan 8.290 nan 0.000 0.552 60 I N -0.098 120.440 120.570 -0.053 0.000 2.252 60 I HA -0.089 4.080 4.170 -0.001 0.000 0.245 60 I C 2.550 178.664 176.117 -0.004 0.000 1.102 60 I CA 0.369 61.637 61.300 -0.053 0.000 1.385 60 I CB -0.160 37.823 38.000 -0.027 0.000 1.064 60 I HN 0.132 nan 8.210 nan 0.000 0.414 61 L N 1.039 122.281 121.223 0.032 0.000 2.079 61 L HA -0.231 4.109 4.340 -0.001 0.000 0.210 61 L C 2.403 179.294 176.870 0.034 0.000 1.081 61 L CA 1.889 56.767 54.840 0.063 0.000 0.752 61 L CB -0.568 41.560 42.059 0.114 0.000 0.896 61 L HN 0.090 nan 8.230 nan 0.000 0.433 62 K N -0.376 120.030 120.400 0.010 0.000 2.152 62 K HA -0.144 4.175 4.320 -0.001 0.000 0.206 62 K C 1.781 178.377 176.600 -0.007 0.000 1.048 62 K CA 2.012 58.298 56.287 -0.002 0.000 0.933 62 K CB -0.300 32.191 32.500 -0.014 0.000 0.721 62 K HN 0.612 nan 8.250 nan 0.000 0.447 63 I N -4.122 116.438 120.570 -0.016 0.000 4.018 63 I HA 0.231 4.401 4.170 -0.001 0.000 0.337 63 I C 1.841 178.039 176.117 0.136 0.000 1.327 63 I CA 0.075 61.384 61.300 0.015 0.000 1.100 63 I CB 0.274 38.231 38.000 -0.071 0.000 1.025 63 I HN -0.186 nan 8.210 nan 0.000 0.396 64 A N 2.147 125.046 122.820 0.132 0.000 1.972 64 A HA 0.029 4.349 4.320 -0.001 0.000 0.219 64 A C 2.303 180.005 177.584 0.196 0.000 1.169 64 A CA 1.555 53.724 52.037 0.220 0.000 0.635 64 A CB -1.338 17.751 19.000 0.148 0.000 0.810 64 A HN 0.531 nan 8.150 nan 0.000 0.446 65 G N 0.014 108.865 108.800 0.084 0.000 2.498 65 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.219 65 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.219 65 G C 1.040 175.896 174.900 -0.073 0.000 1.119 65 G CA 0.862 45.976 45.100 0.023 0.000 0.766 65 G HN 0.562 nan 8.290 nan 0.000 0.552 66 N N -0.419 118.169 118.700 -0.186 0.000 2.521 66 N HA 0.065 4.805 4.740 -0.001 0.000 0.188 66 N C -0.600 174.434 175.510 -0.792 0.000 1.146 66 N CA 0.412 53.157 53.050 -0.508 0.000 0.893 66 N CB 0.067 38.157 38.487 -0.662 0.000 0.975 66 N HN 0.390 nan 8.380 nan 0.000 0.451 67 Y N -0.411 119.871 120.300 -0.031 0.000 2.570 67 Y HA 0.302 4.852 4.550 -0.000 0.000 0.345 67 Y C 1.034 176.830 175.900 -0.173 0.000 1.014 67 Y CA -1.200 56.859 58.100 -0.069 0.000 1.063 67 Y CB 1.419 39.861 38.460 -0.029 0.000 1.272 67 Y HN -0.218 nan 8.280 nan 0.000 0.477 68 D N 0.331 120.660 120.400 -0.119 0.000 2.183 68 D HA -0.041 4.598 4.640 -0.001 0.000 0.205 68 D C -0.614 175.188 176.300 -0.831 0.000 0.962 68 D CA 1.654 55.370 54.000 -0.474 0.000 0.849 68 D CB 0.329 40.853 40.800 -0.461 0.000 0.978 68 D HN 0.391 nan 8.370 nan 0.000 0.488 69 Y N -0.733 119.380 120.300 -0.311 0.000 2.534 69 Y HA 0.455 5.005 4.550 -0.001 0.000 0.345 69 Y C -0.322 175.529 175.900 -0.082 0.000 1.031 69 Y CA -0.859 57.091 58.100 -0.251 0.000 1.022 69 Y CB 2.174 40.393 38.460 -0.402 0.000 1.292 69 Y HN -0.320 nan 8.280 nan 0.000 0.459 70 I N 2.438 123.098 120.570 0.151 0.000 2.447 70 I HA 0.695 4.865 4.170 -0.001 0.000 0.287 70 I C -0.811 175.386 176.117 0.133 0.000 1.023 70 I CA -0.916 60.446 61.300 0.103 0.000 1.083 70 I CB 1.743 39.780 38.000 0.061 0.000 1.245 70 I HN 0.710 nan 8.210 nan 0.000 0.434 71 A N 8.079 130.976 122.820 0.128 0.000 2.304 71 A HA 0.866 5.185 4.320 -0.001 0.000 0.314 71 A C -0.781 176.803 177.584 0.000 0.000 1.187 71 A CA -0.397 51.695 52.037 0.091 0.000 0.810 71 A CB 0.813 19.892 19.000 0.130 0.000 1.183 71 A HN 0.676 nan 8.150 nan 0.000 0.487 72 I N 2.003 122.545 120.570 -0.046 0.000 2.509 72 I HA 0.455 4.625 4.170 -0.001 0.000 0.293 72 I C 0.952 176.922 176.117 -0.243 0.000 1.020 72 I CA -0.789 60.436 61.300 -0.125 0.000 1.088 72 I CB 2.239 40.185 38.000 -0.090 0.000 1.267 72 I HN 0.728 nan 8.210 nan 0.000 0.430 73 G N 2.680 111.187 108.800 -0.489 0.000 2.340 73 G HA2 0.092 4.052 3.960 -0.001 0.000 0.245 73 G HA3 0.092 4.052 3.960 -0.001 0.000 0.245 73 G C 0.165 174.644 174.900 -0.702 0.000 1.294 73 G CA -0.138 44.282 45.100 -1.133 0.000 0.896 73 G HN 0.568 nan 8.290 nan 0.000 0.522 74 S N 1.766 117.260 115.700 -0.343 0.000 3.065 74 S HA 0.403 4.873 4.470 -0.001 0.000 0.311 74 S C 0.904 175.568 174.600 0.106 0.000 1.204 74 S CA -0.121 58.061 58.200 -0.029 0.000 1.040 74 S CB -0.807 62.458 63.200 0.108 0.000 1.436 74 S HN 0.965 nan 8.310 nan 0.000 0.532 75 T N 1.131 115.685 114.554 0.000 0.000 2.910 75 T HA 0.479 4.829 4.350 -0.001 0.000 0.287 75 T C 1.008 175.712 174.700 0.005 0.000 1.050 75 T CA -0.876 61.266 62.100 0.071 0.000 1.011 75 T CB 0.880 69.790 68.868 0.071 0.000 1.195 75 T HN 0.408 nan 8.240 nan 0.000 0.540 76 E N -0.103 120.105 120.200 0.012 0.000 2.065 76 E HA -0.174 4.176 4.350 -0.001 0.000 0.201 76 E C 2.079 178.621 176.600 -0.097 0.000 1.016 76 E CA 1.607 57.989 56.400 -0.031 0.000 0.818 76 E CB -0.379 29.318 29.700 -0.006 0.000 0.749 76 E HN 0.449 nan 8.360 nan 0.000 0.453 77 V N 0.523 120.397 119.914 -0.066 0.000 2.427 77 V HA -0.168 3.951 4.120 -0.001 0.000 0.248 77 V C 2.296 178.313 176.094 -0.129 0.000 1.051 77 V CA 1.903 64.145 62.300 -0.096 0.000 1.048 77 V CB -0.780 31.051 31.823 0.014 0.000 0.666 77 V HN 0.426 nan 8.190 nan 0.000 0.456 78 G N -0.289 108.450 108.800 -0.101 0.000 2.422 78 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.218 78 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.218 78 G C 1.757 176.594 174.900 -0.106 0.000 1.146 78 G CA 0.494 45.526 45.100 -0.113 0.000 0.769 78 G HN 0.425 nan 8.290 nan 0.000 0.547 79 R N 0.065 120.501 120.500 -0.108 0.000 2.090 79 R HA 0.017 4.357 4.340 -0.001 0.000 0.228 79 R C 2.426 178.646 176.300 -0.132 0.000 1.110 79 R CA 0.953 56.997 56.100 -0.093 0.000 0.973 79 R CB -0.150 30.109 30.300 -0.068 0.000 0.869 79 R HN 0.272 nan 8.270 nan 0.000 0.440 80 E N 0.876 120.917 120.200 -0.265 0.000 2.110 80 E HA -0.156 4.193 4.350 -0.001 0.000 0.193 80 E C 2.064 178.552 176.600 -0.188 0.000 0.988 80 E CA 1.018 57.163 56.400 -0.426 0.000 0.804 80 E CB -0.074 28.899 29.700 -1.212 0.000 0.745 80 E HN 0.374 nan 8.360 nan 0.000 0.458 81 I N 1.070 121.567 120.570 -0.121 0.000 2.179 81 I HA -0.263 3.906 4.170 -0.001 0.000 0.242 81 I C 2.565 178.734 176.117 0.086 0.000 1.088 81 I CA 1.034 62.352 61.300 0.030 0.000 1.357 81 I CB -0.387 37.617 38.000 0.007 0.000 1.051 81 I HN -0.001 nan 8.210 nan 0.000 0.409 82 A N 1.029 123.866 122.820 0.027 0.000 1.883 82 A HA -0.183 4.137 4.320 -0.001 0.000 0.217 82 A C 2.442 180.078 177.584 0.087 0.000 1.186 82 A CA 2.146 54.211 52.037 0.047 0.000 0.624 82 A CB -1.538 17.463 19.000 0.001 0.000 0.822 82 A HN 0.473 nan 8.150 nan 0.000 0.444 83 G N -2.199 106.644 108.800 0.071 0.000 2.418 83 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.217 83 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.217 83 G C 1.558 176.550 174.900 0.153 0.000 1.158 83 G CA 1.206 46.356 45.100 0.085 0.000 0.771 83 G HN 0.566 nan 8.290 nan 0.000 0.545 84 Y N 0.936 121.289 120.300 0.089 0.000 2.145 84 Y HA -0.070 4.479 4.550 -0.001 0.000 0.286 84 Y C 2.680 178.687 175.900 0.178 0.000 1.145 84 Y CA 1.492 59.689 58.100 0.162 0.000 1.148 84 Y CB -0.099 38.458 38.460 0.162 0.000 0.981 84 Y HN 0.102 nan 8.280 nan 0.000 0.507 85 L N -1.635 119.790 121.223 0.336 0.000 2.093 85 L HA -0.214 4.125 4.340 -0.001 0.000 0.208 85 L C 2.692 179.636 176.870 0.125 0.000 1.085 85 L CA 1.262 56.237 54.840 0.226 0.000 0.755 85 L CB -0.798 41.372 42.059 0.186 0.000 0.904 85 L HN 0.105 nan 8.230 nan 0.000 0.435 86 S N -0.199 115.582 115.700 0.134 0.000 2.353 86 S HA -0.236 4.234 4.470 -0.001 0.000 0.222 86 S C 1.874 176.518 174.600 0.073 0.000 1.035 86 S CA 1.701 59.971 58.200 0.117 0.000 1.025 86 S CB -0.324 62.953 63.200 0.128 0.000 0.902 86 S HN 0.424 nan 8.310 nan 0.000 0.440 87 F N 2.364 122.278 119.950 -0.060 0.000 2.075 87 F HA -0.064 4.462 4.527 -0.000 0.000 0.297 87 F C 2.139 177.850 175.800 -0.148 0.000 1.113 87 F CA 1.554 59.486 58.000 -0.114 0.000 1.218 87 F CB -0.340 38.555 39.000 -0.175 0.000 0.984 87 F HN 0.020 nan 8.300 nan 0.000 0.472 88 K N -0.012 120.176 120.400 -0.352 0.000 2.097 88 K HA -0.086 4.234 4.320 -0.001 0.000 0.205 88 K C 2.082 178.455 176.600 -0.377 0.000 1.050 88 K CA 1.825 57.846 56.287 -0.444 0.000 0.938 88 K CB -1.143 31.269 32.500 -0.147 0.000 0.718 88 K HN 0.534 nan 8.250 nan 0.000 0.442 89 T N -3.352 111.014 114.554 -0.313 0.000 3.054 89 T HA 0.150 4.499 4.350 -0.001 0.000 0.259 89 T C 1.473 175.766 174.700 -0.679 0.000 1.092 89 T CA 0.879 62.684 62.100 -0.493 0.000 1.121 89 T CB 0.190 68.736 68.868 -0.536 0.000 0.912 89 T HN 0.303 nan 8.240 nan 0.000 0.489 90 G N 1.043 109.582 108.800 -0.435 0.000 2.159 90 G HA2 -0.192 3.768 3.960 -0.001 0.000 0.256 90 G HA3 -0.192 3.768 3.960 -0.001 0.000 0.256 90 G C -0.170 174.641 174.900 -0.148 0.000 0.977 90 G CA -0.088 44.831 45.100 -0.302 0.000 0.652 90 G HN 0.508 nan 8.290 nan 0.000 0.531 91 F N -0.002 119.956 119.950 0.012 0.000 2.375 91 F HA 0.631 5.158 4.527 -0.001 0.000 0.333 91 F C 0.779 176.652 175.800 0.121 0.000 1.104 91 F CA -2.042 55.989 58.000 0.051 0.000 1.149 91 F CB 0.323 39.334 39.000 0.018 0.000 1.190 91 F HN 0.129 nan 8.300 nan 0.000 0.533 92 Y N 1.312 121.744 120.300 0.220 0.000 2.379 92 Y HA 0.293 4.843 4.550 -0.001 0.000 0.337 92 Y C 0.130 176.097 175.900 0.112 0.000 1.238 92 Y CA -0.626 57.547 58.100 0.122 0.000 1.405 92 Y CB 0.515 39.023 38.460 0.079 0.000 1.310 92 Y HN 0.551 nan 8.280 nan 0.000 0.569 93 T N 5.415 119.623 114.554 -0.575 0.000 2.770 93 T HA 0.660 5.009 4.350 -0.001 0.000 0.283 93 T C -0.658 173.568 174.700 -0.791 0.000 0.988 93 T CA -0.500 61.313 62.100 -0.478 0.000 0.957 93 T CB 0.700 69.437 68.868 -0.219 0.000 0.930 93 T HN 0.798 nan 8.240 nan 0.000 0.443 94 A N 3.546 126.098 122.820 -0.447 0.000 2.269 94 A HA 0.608 4.928 4.320 -0.001 0.000 0.302 94 A C 0.809 178.285 177.584 -0.180 0.000 1.266 94 A CA -0.706 51.146 52.037 -0.309 0.000 0.894 94 A CB -0.164 18.721 19.000 -0.192 0.000 1.147 94 A HN 0.829 nan 8.150 nan 0.000 0.537 95 T N 0.323 114.794 114.554 -0.137 0.000 2.929 95 T HA 0.549 4.899 4.350 -0.001 0.000 0.284 95 T C -0.044 174.652 174.700 -0.006 0.000 1.014 95 T CA -0.409 61.657 62.100 -0.056 0.000 1.051 95 T CB 1.080 69.934 68.868 -0.022 0.000 1.028 95 T HN 0.692 nan 8.240 nan 0.000 0.485 96 E N -0.069 120.154 120.200 0.038 0.000 2.586 96 E HA -0.188 4.161 4.350 -0.001 0.000 0.259 96 E C 0.397 177.056 176.600 0.099 0.000 1.107 96 E CA 0.651 57.113 56.400 0.102 0.000 0.754 96 E CB -2.151 27.637 29.700 0.145 0.000 1.335 96 E HN 0.928 nan 8.360 nan 0.000 0.411 97 I N -2.374 118.210 120.570 0.023 0.000 2.696 97 I HA 0.257 4.427 4.170 -0.001 0.000 0.284 97 I C 1.469 177.612 176.117 0.043 0.000 1.129 97 I CA -0.379 60.882 61.300 -0.066 0.000 1.410 97 I CB 0.296 38.207 38.000 -0.148 0.000 1.399 97 I HN -0.044 nan 8.210 nan 0.000 0.579 98 F N 2.298 122.204 119.950 -0.073 0.000 2.706 98 F HA 0.486 5.012 4.527 -0.001 0.000 0.308 98 F C 0.508 176.271 175.800 -0.062 0.000 1.095 98 F CA -0.390 57.584 58.000 -0.042 0.000 1.244 98 F CB -0.268 38.704 39.000 -0.045 0.000 1.063 98 F HN 0.541 nan 8.300 nan 0.000 0.582 99 S N 1.252 116.700 115.700 -0.419 0.000 2.572 99 S HA 0.680 5.149 4.470 -0.001 0.000 0.274 99 S C -1.851 172.580 174.600 -0.281 0.000 1.150 99 S CA -0.564 57.436 58.200 -0.333 0.000 0.944 99 S CB 1.465 64.346 63.200 -0.532 0.000 1.071 99 S HN 0.374 nan 8.310 nan 0.000 0.479 100 L N 4.195 125.298 121.223 -0.200 0.000 2.441 100 L HA 0.764 5.104 4.340 -0.001 0.000 0.270 100 L C -1.316 175.404 176.870 -0.250 0.000 0.973 100 L CA 0.024 54.713 54.840 -0.251 0.000 0.842 100 L CB 1.641 43.577 42.059 -0.206 0.000 1.239 100 L HN 0.638 nan 8.230 nan 0.000 0.406 101 E N 4.114 124.113 120.200 -0.334 0.000 2.343 101 E HA 0.498 4.848 4.350 -0.001 0.000 0.270 101 E C -1.619 174.702 176.600 -0.465 0.000 0.895 101 E CA -0.274 55.972 56.400 -0.257 0.000 0.767 101 E CB 2.263 31.863 29.700 -0.165 0.000 1.248 101 E HN 0.417 nan 8.360 nan 0.000 0.440 102 F N 2.214 122.150 119.950 -0.022 0.000 2.449 102 F HA 0.293 4.820 4.527 -0.000 0.000 0.342 102 F C 1.580 177.376 175.800 -0.005 0.000 1.127 102 F CA -0.679 57.319 58.000 -0.003 0.000 0.975 102 F CB 1.128 40.130 39.000 0.003 0.000 1.146 102 F HN 0.274 nan 8.300 nan 0.000 0.444 103 N N 1.281 120.061 118.700 0.133 0.000 2.278 103 N HA 0.091 4.831 4.740 -0.001 0.000 0.181 103 N C 1.142 176.713 175.510 0.102 0.000 1.023 103 N CA 0.992 54.090 53.050 0.080 0.000 0.862 103 N CB 0.189 38.696 38.487 0.034 0.000 1.003 103 N HN 0.755 nan 8.380 nan 0.000 0.431 104 G N 0.143 109.019 108.800 0.127 0.000 2.543 104 G HA2 0.068 4.027 3.960 -0.001 0.000 0.202 104 G HA3 0.068 4.027 3.960 -0.001 0.000 0.202 104 G C 0.979 175.971 174.900 0.152 0.000 1.897 104 G CA 0.127 45.294 45.100 0.110 0.000 0.726 104 G HN -0.020 nan 8.290 nan 0.000 0.804 105 Q N 0.012 119.901 119.800 0.148 0.000 2.373 105 Q HA 0.251 4.591 4.340 -0.001 0.000 0.210 105 Q C 0.430 176.596 176.000 0.277 0.000 0.913 105 Q CA 0.537 56.437 55.803 0.163 0.000 0.911 105 Q CB 0.478 29.275 28.738 0.097 0.000 1.040 105 Q HN 0.241 nan 8.270 nan 0.000 0.521 106 K N 0.752 121.295 120.400 0.237 0.000 2.118 106 K HA 0.530 4.850 4.320 -0.001 0.000 0.267 106 K C -0.573 176.111 176.600 0.140 0.000 0.991 106 K CA -0.387 56.021 56.287 0.201 0.000 0.916 106 K CB 1.643 34.203 32.500 0.101 0.000 1.041 106 K HN -0.070 nan 8.250 nan 0.000 0.455 107 A N 2.263 125.085 122.820 0.004 0.000 2.309 107 A HA 0.143 4.463 4.320 -0.001 0.000 0.290 107 A C -0.658 176.773 177.584 -0.255 0.000 1.206 107 A CA -0.216 51.577 52.037 -0.408 0.000 0.850 107 A CB -0.263 18.532 19.000 -0.342 0.000 1.118 107 A HN 0.792 nan 8.150 nan 0.000 0.523 108 H N 2.080 120.915 119.070 -0.392 0.000 2.519 108 H HA 0.549 5.104 4.556 -0.001 0.000 0.316 108 H C 0.314 175.452 175.328 -0.318 0.000 1.065 108 H CA 0.436 56.322 56.048 -0.271 0.000 1.264 108 H CB 0.913 30.549 29.762 -0.209 0.000 1.413 108 H HN 0.720 nan 8.280 nan 0.000 0.465 109 T N 2.158 116.527 114.554 -0.308 0.000 2.924 109 T HA 0.572 4.922 4.350 -0.001 0.000 0.291 109 T C -0.795 173.703 174.700 -0.337 0.000 1.045 109 T CA -1.252 60.678 62.100 -0.284 0.000 1.015 109 T CB 2.163 70.865 68.868 -0.278 0.000 1.103 109 T HN 0.569 nan 8.240 nan 0.000 0.496 110 K N 0.857 120.955 120.400 -0.503 0.000 2.426 110 K HA 0.711 5.030 4.320 -0.001 0.000 0.251 110 K C -0.731 175.364 176.600 -0.842 0.000 0.941 110 K CA -1.071 54.801 56.287 -0.691 0.000 0.808 110 K CB 2.787 34.728 32.500 -0.932 0.000 1.265 110 K HN 0.919 nan 8.250 nan 0.000 0.432 111 R N 0.401 120.616 120.500 -0.475 0.000 2.774 111 R HA 0.497 4.836 4.340 -0.001 0.000 0.272 111 R C -1.360 174.962 176.300 0.036 0.000 1.000 111 R CA -0.823 55.202 56.100 -0.125 0.000 0.906 111 R CB 0.678 30.950 30.300 -0.047 0.000 1.227 111 R HN 0.235 nan 8.270 nan 0.000 0.468 112 F N 0.840 121.021 119.950 0.385 0.000 2.371 112 F HA 0.511 5.038 4.527 -0.000 0.000 0.329 112 F C -0.134 175.851 175.800 0.308 0.000 1.107 112 F CA -0.329 57.833 58.000 0.270 0.000 1.137 112 F CB 0.859 39.952 39.000 0.154 0.000 1.214 112 F HN 0.290 nan 8.300 nan 0.000 0.536 113 F N 0.887 120.936 119.950 0.164 0.000 2.563 113 F HA 0.409 4.935 4.527 -0.000 0.000 0.316 113 F C -0.496 175.270 175.800 -0.057 0.000 1.076 113 F CA -1.777 56.136 58.000 -0.146 0.000 0.921 113 F CB 0.927 39.685 39.000 -0.405 0.000 1.209 113 F HN 0.498 nan 8.300 nan 0.000 0.462 114 Y N 1.612 121.949 120.300 0.063 0.000 3.790 114 Y HA -0.160 4.390 4.550 -0.000 0.000 0.226 114 Y C 1.425 177.336 175.900 0.019 0.000 1.257 114 Y CA 0.541 58.647 58.100 0.009 0.000 1.765 114 Y CB -1.459 37.028 38.460 0.045 0.000 1.552 114 Y HN 1.009 nan 8.280 nan 0.000 0.650 115 G N -1.456 107.413 108.800 0.116 0.000 2.179 115 G HA2 0.002 3.961 3.960 -0.001 0.000 0.260 115 G HA3 0.002 3.961 3.960 -0.001 0.000 0.260 115 G C 1.072 175.919 174.900 -0.089 0.000 0.977 115 G CA 0.917 46.027 45.100 0.016 0.000 0.641 115 G HN 1.918 nan 8.290 nan 0.000 0.533 116 G N -1.089 107.695 108.800 -0.025 0.000 2.273 116 G HA2 -0.055 3.905 3.960 -0.001 0.000 0.162 116 G HA3 -0.055 3.905 3.960 -0.001 0.000 0.162 116 G C 0.749 175.687 174.900 0.063 0.000 1.006 116 G CA 0.781 45.757 45.100 -0.207 0.000 0.704 116 G HN 0.867 nan 8.290 nan 0.000 0.487 117 K N 0.493 120.986 120.400 0.156 0.000 2.148 117 K HA 0.185 4.505 4.320 -0.001 0.000 0.204 117 K C 0.761 177.512 176.600 0.252 0.000 1.050 117 K CA 1.762 58.158 56.287 0.182 0.000 0.942 117 K CB 0.005 32.622 32.500 0.195 0.000 0.724 117 K HN 0.381 nan 8.250 nan 0.000 0.446 118 T N -0.381 114.379 114.554 0.343 0.000 2.893 118 T HA 0.472 4.821 4.350 -0.001 0.000 0.293 118 T C -1.383 173.501 174.700 0.308 0.000 1.027 118 T CA -0.807 61.483 62.100 0.316 0.000 0.988 118 T CB 2.259 71.356 68.868 0.383 0.000 1.043 118 T HN -0.310 nan 8.240 nan 0.000 0.461 119 V N 4.055 124.085 119.914 0.194 0.000 2.459 119 V HA 0.500 4.620 4.120 -0.001 0.000 0.295 119 V C -0.626 175.445 176.094 -0.039 0.000 1.029 119 V CA -0.885 61.477 62.300 0.102 0.000 0.874 119 V CB 1.545 33.442 31.823 0.123 0.000 0.985 119 V HN 0.706 nan 8.190 nan 0.000 0.438 120 I N 4.107 124.577 120.570 -0.166 0.000 2.355 120 I HA 0.479 4.649 4.170 -0.001 0.000 0.288 120 I C 0.072 176.039 176.117 -0.249 0.000 0.999 120 I CA -0.371 60.764 61.300 -0.275 0.000 1.163 120 I CB 1.444 39.123 38.000 -0.535 0.000 1.316 120 I HN 0.710 nan 8.210 nan 0.000 0.454 121 E N 5.834 125.913 120.200 -0.201 0.000 2.179 121 E HA 0.436 4.785 4.350 -0.001 0.000 0.275 121 E C -0.797 175.635 176.600 -0.281 0.000 0.945 121 E CA -0.464 55.802 56.400 -0.222 0.000 0.792 121 E CB 1.982 31.631 29.700 -0.085 0.000 1.125 121 E HN 0.641 nan 8.360 nan 0.000 0.397 122 E N 3.996 123.949 120.200 -0.412 0.000 2.356 122 E HA 0.221 4.571 4.350 -0.001 0.000 0.275 122 E C -1.316 174.998 176.600 -0.477 0.000 0.904 122 E CA -0.584 55.611 56.400 -0.342 0.000 0.757 122 E CB 1.711 31.293 29.700 -0.196 0.000 1.232 122 E HN 0.483 nan 8.360 nan 0.000 0.442 123 E N 2.434 122.452 120.200 -0.304 0.000 2.255 123 E HA 0.263 4.613 4.350 -0.001 0.000 0.245 123 E C -0.688 175.861 176.600 -0.085 0.000 0.909 123 E CA -0.366 55.906 56.400 -0.213 0.000 0.747 123 E CB 1.624 31.247 29.700 -0.129 0.000 1.215 123 E HN 0.583 nan 8.360 nan 0.000 0.424 124 S N 1.024 116.702 115.700 -0.036 0.000 2.801 124 S HA 0.329 4.798 4.470 -0.001 0.000 0.312 124 S C 0.453 175.103 174.600 0.083 0.000 1.112 124 S CA -0.716 57.514 58.200 0.050 0.000 0.943 124 S CB 1.712 65.020 63.200 0.180 0.000 1.269 124 S HN 0.303 nan 8.310 nan 0.000 0.558 125 D N 0.663 121.137 120.400 0.124 0.000 2.342 125 D HA 0.294 4.933 4.640 -0.001 0.000 0.221 125 D C 0.531 176.914 176.300 0.138 0.000 1.101 125 D CA 0.032 54.098 54.000 0.110 0.000 0.837 125 D CB 0.191 41.039 40.800 0.080 0.000 0.938 125 D HN 0.758 nan 8.370 nan 0.000 0.508 126 A N 1.059 124.000 122.820 0.201 0.000 2.583 126 A HA -0.084 4.236 4.320 -0.001 0.000 0.249 126 A C 1.233 178.875 177.584 0.096 0.000 1.035 126 A CA 0.468 52.583 52.037 0.130 0.000 0.777 126 A CB 0.272 19.283 19.000 0.019 0.000 0.942 126 A HN 0.121 nan 8.150 nan 0.000 0.516 127 R N 1.756 122.233 120.500 -0.038 0.000 2.404 127 R HA 0.299 4.639 4.340 -0.001 0.000 0.237 127 R C -0.319 175.980 176.300 -0.001 0.000 0.907 127 R CA 0.358 56.327 56.100 -0.218 0.000 1.063 127 R CB -0.034 29.695 30.300 -0.953 0.000 1.134 127 R HN 0.730 nan 8.270 nan 0.000 0.529 128 I N 1.961 122.566 120.570 0.060 0.000 2.433 128 I HA 0.356 4.526 4.170 -0.001 0.000 0.292 128 I C -0.582 175.552 176.117 0.029 0.000 1.001 128 I CA -0.661 60.684 61.300 0.075 0.000 1.119 128 I CB 1.820 39.875 38.000 0.092 0.000 1.289 128 I HN -0.290 nan 8.210 nan 0.000 0.438 129 L N 5.289 126.540 121.223 0.047 0.000 2.386 129 L HA 0.625 4.965 4.340 -0.001 0.000 0.271 129 L C -0.136 176.730 176.870 -0.007 0.000 0.993 129 L CA -0.670 54.175 54.840 0.008 0.000 0.819 129 L CB 2.194 44.279 42.059 0.044 0.000 1.294 129 L HN 0.566 nan 8.230 nan 0.000 0.414 130 T N -0.472 114.064 114.554 -0.029 0.000 2.855 130 T HA 0.726 5.076 4.350 -0.001 0.000 0.281 130 T C -0.433 174.272 174.700 0.008 0.000 1.007 130 T CA -0.743 61.341 62.100 -0.027 0.000 1.009 130 T CB 2.000 70.850 68.868 -0.030 0.000 0.983 130 T HN 0.208 nan 8.240 nan 0.000 0.455 131 V N 2.602 122.534 119.914 0.030 0.000 2.435 131 V HA 0.687 4.807 4.120 -0.001 0.000 0.290 131 V C 0.926 177.184 176.094 0.274 0.000 1.030 131 V CA -1.086 61.292 62.300 0.129 0.000 0.881 131 V CB 1.063 32.973 31.823 0.145 0.000 0.983 131 V HN 1.314 nan 8.190 nan 0.000 0.445 132 A N 8.018 131.000 122.820 0.269 0.000 2.483 132 A HA 0.487 4.806 4.320 -0.001 0.000 0.238 132 A C -2.129 175.641 177.584 0.311 0.000 1.070 132 A CA -0.754 51.461 52.037 0.296 0.000 0.770 132 A CB -0.280 18.883 19.000 0.272 0.000 1.008 132 A HN 0.651 nan 8.150 nan 0.000 0.497 133 P HA 0.300 nan 4.420 nan 0.000 0.275 133 P C 0.803 177.999 177.300 -0.174 0.000 1.227 133 P CA 1.240 64.178 63.100 -0.271 0.000 0.781 133 P CB 0.989 32.570 31.700 -0.198 0.000 0.906 134 G N 1.829 110.469 108.800 -0.267 0.000 2.179 134 G HA2 -0.294 3.666 3.960 -0.001 0.000 0.260 134 G HA3 -0.294 3.666 3.960 -0.001 0.000 0.260 134 G C 0.595 175.462 174.900 -0.056 0.000 0.977 134 G CA 0.319 45.331 45.100 -0.145 0.000 0.641 134 G HN 0.552 nan 8.290 nan 0.000 0.533 135 V N -2.033 117.886 119.914 0.008 0.000 3.174 135 V HA 0.516 4.636 4.120 -0.001 0.000 0.254 135 V C 0.972 177.115 176.094 0.081 0.000 1.120 135 V CA 0.660 63.011 62.300 0.085 0.000 1.114 135 V CB -0.033 31.918 31.823 0.213 0.000 0.756 135 V HN 0.362 nan 8.190 nan 0.000 0.467 136 I N 1.450 122.055 120.570 0.060 0.000 2.406 136 I HA 0.506 4.675 4.170 -0.001 0.000 0.290 136 I C -0.068 176.061 176.117 0.019 0.000 0.999 136 I CA -0.795 60.537 61.300 0.055 0.000 1.124 136 I CB 1.320 39.365 38.000 0.075 0.000 1.289 136 I HN 0.282 nan 8.210 nan 0.000 0.441 137 E N 4.167 124.375 120.200 0.014 0.000 2.259 137 E HA 0.472 4.822 4.350 -0.001 0.000 0.281 137 E C -0.329 176.276 176.600 0.010 0.000 1.037 137 E CA -0.517 55.884 56.400 0.002 0.000 0.854 137 E CB 1.370 31.069 29.700 -0.001 0.000 1.051 137 E HN 0.753 nan 8.360 nan 0.000 0.409 138 A N 5.112 127.937 122.820 0.008 0.000 2.440 138 A HA 0.175 4.495 4.320 -0.001 0.000 0.251 138 A C -0.315 177.275 177.584 0.010 0.000 1.089 138 A CA 0.024 52.070 52.037 0.016 0.000 0.779 138 A CB 0.348 19.361 19.000 0.021 0.000 1.022 138 A HN 0.599 nan 8.150 nan 0.000 0.492 139 K N 1.879 122.285 120.400 0.010 0.000 2.182 139 K HA 0.215 4.535 4.320 -0.001 0.000 0.262 139 K C -0.904 175.701 176.600 0.008 0.000 0.957 139 K CA -0.849 55.442 56.287 0.007 0.000 0.842 139 K CB 1.561 34.064 32.500 0.004 0.000 1.099 139 K HN 0.772 nan 8.250 nan 0.000 0.438 140 D N 3.226 123.630 120.400 0.007 0.000 2.434 140 D HA -0.026 4.614 4.640 -0.001 0.000 0.252 140 D C 0.544 176.847 176.300 0.006 0.000 1.185 140 D CA 0.248 54.252 54.000 0.007 0.000 0.886 140 D CB 0.774 41.578 40.800 0.006 0.000 1.148 140 D HN 0.445 nan 8.370 nan 0.000 0.483 141 L N 2.891 124.117 121.223 0.006 0.000 2.567 141 L HA 0.194 4.534 4.340 -0.001 0.000 0.225 141 L C 1.842 178.715 176.870 0.005 0.000 1.119 141 L CA 0.309 55.151 54.840 0.004 0.000 0.871 141 L CB -0.120 41.941 42.059 0.003 0.000 1.036 141 L HN 0.700 nan 8.230 nan 0.000 0.459 142 G N 1.021 109.825 108.800 0.006 0.000 2.143 142 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.249 142 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.249 142 G C 0.315 175.219 174.900 0.005 0.000 0.981 142 G CA 0.388 45.491 45.100 0.005 0.000 0.665 142 G HN 0.447 nan 8.290 nan 0.000 0.528 143 T N -2.890 111.667 114.554 0.006 0.000 2.883 143 T HA 0.740 5.089 4.350 -0.001 0.000 0.296 143 T C -0.660 174.043 174.700 0.006 0.000 1.117 143 T CA 0.088 62.191 62.100 0.006 0.000 1.006 143 T CB 2.617 71.490 68.868 0.007 0.000 1.191 143 T HN 0.476 nan 8.240 nan 0.000 0.508 144 T N 3.406 117.963 114.554 0.004 0.000 2.824 144 T HA 0.657 5.006 4.350 -0.001 0.000 0.282 144 T C -2.560 172.140 174.700 -0.001 0.000 0.993 144 T CA -0.962 61.139 62.100 0.002 0.000 0.967 144 T CB 1.501 70.369 68.868 0.001 0.000 0.960 144 T HN 0.665 nan 8.240 nan 0.000 0.441 145 P HA 0.205 nan 4.420 nan 0.000 0.276 145 P C -0.246 177.038 177.300 -0.027 0.000 1.244 145 P CA -0.560 62.532 63.100 -0.013 0.000 0.801 145 P CB 0.814 32.506 31.700 -0.014 0.000 1.006 146 E N 1.607 121.783 120.200 -0.039 0.000 2.415 146 E HA 0.070 4.419 4.350 -0.001 0.000 0.263 146 E C -0.336 176.210 176.600 -0.090 0.000 0.995 146 E CA -0.240 56.126 56.400 -0.056 0.000 0.915 146 E CB 0.287 29.951 29.700 -0.059 0.000 0.951 146 E HN 0.237 nan 8.360 nan 0.000 0.449 147 I N 5.114 125.638 120.570 -0.077 0.000 2.385 147 I HA 0.331 4.501 4.170 -0.001 0.000 0.294 147 I C 0.531 176.582 176.117 -0.110 0.000 0.988 147 I CA -0.165 61.084 61.300 -0.086 0.000 1.265 147 I CB 1.046 39.020 38.000 -0.042 0.000 1.388 147 I HN 0.575 nan 8.210 nan 0.000 0.480 148 R N 3.221 123.626 120.500 -0.157 0.000 2.855 148 R HA 0.463 4.803 4.340 -0.001 0.000 0.266 148 R C -1.305 174.987 176.300 -0.013 0.000 1.034 148 R CA -1.038 54.995 56.100 -0.112 0.000 0.944 148 R CB 1.623 31.805 30.300 -0.197 0.000 1.219 148 R HN 0.425 nan 8.270 nan 0.000 0.474 149 D N 1.602 122.034 120.400 0.054 0.000 2.264 149 D HA 0.113 4.752 4.640 -0.001 0.000 0.250 149 D C -0.355 176.066 176.300 0.201 0.000 1.113 149 D CA -0.449 53.611 54.000 0.101 0.000 0.871 149 D CB 1.284 42.124 40.800 0.067 0.000 1.167 149 D HN 0.118 nan 8.370 nan 0.000 0.447 150 L N 2.130 123.476 121.223 0.205 0.000 2.513 150 L HA -0.002 4.338 4.340 -0.001 0.000 0.272 150 L C 0.606 177.530 176.870 0.090 0.000 1.187 150 L CA 0.222 55.163 54.840 0.169 0.000 0.895 150 L CB 0.267 42.384 42.059 0.097 0.000 1.147 150 L HN 0.347 nan 8.230 nan 0.000 0.483 151 E N 5.569 125.809 120.200 0.067 0.000 2.104 151 E HA 0.146 4.495 4.350 -0.001 0.000 0.278 151 E C -0.381 176.225 176.600 0.010 0.000 1.127 151 E CA -0.281 56.141 56.400 0.038 0.000 0.897 151 E CB 0.301 30.022 29.700 0.036 0.000 1.043 151 E HN 0.633 nan 8.360 nan 0.000 0.410 152 I N 3.728 124.302 120.570 0.007 0.000 2.581 152 I HA 0.195 4.365 4.170 -0.001 0.000 0.288 152 I C 1.135 177.241 176.117 -0.019 0.000 1.047 152 I CA -0.058 61.235 61.300 -0.011 0.000 1.374 152 I CB 1.219 39.212 38.000 -0.011 0.000 1.423 152 I HN 0.628 nan 8.210 nan 0.000 0.549 153 G N 4.199 112.978 108.800 -0.035 0.000 2.510 153 G HA2 0.327 4.286 3.960 -0.001 0.000 0.280 153 G HA3 0.327 4.286 3.960 -0.001 0.000 0.280 153 G C -0.763 174.115 174.900 -0.038 0.000 1.386 153 G CA -0.554 44.527 45.100 -0.032 0.000 1.047 153 G HN 0.630 nan 8.290 nan 0.000 0.527 154 Q N -0.681 119.100 119.800 -0.031 0.000 2.299 154 Q HA 0.440 4.780 4.340 -0.001 0.000 0.246 154 Q C -0.547 175.416 176.000 -0.061 0.000 0.935 154 Q CA -0.281 55.502 55.803 -0.034 0.000 0.887 154 Q CB 1.478 30.208 28.738 -0.014 0.000 1.223 154 Q HN 0.296 nan 8.270 nan 0.000 0.439 155 S N 0.454 116.110 115.700 -0.072 0.000 2.437 155 S HA 0.300 4.770 4.470 -0.001 0.000 0.305 155 S C 0.315 174.864 174.600 -0.084 0.000 1.109 155 S CA -0.670 57.463 58.200 -0.111 0.000 1.099 155 S CB 0.555 63.673 63.200 -0.136 0.000 1.004 155 S HN 0.541 nan 8.310 nan 0.000 0.475 156 R N 2.915 123.364 120.500 -0.086 0.000 2.335 156 R HA 0.229 4.569 4.340 -0.001 0.000 0.210 156 R C 0.864 177.123 176.300 -0.068 0.000 0.892 156 R CA 0.000 56.069 56.100 -0.052 0.000 1.048 156 R CB -0.536 29.756 30.300 -0.013 0.000 1.067 156 R HN 0.780 nan 8.270 nan 0.000 0.524 157 I N -0.077 120.417 120.570 -0.128 0.000 2.779 157 I HA 0.210 4.379 4.170 -0.001 0.000 0.285 157 I C -0.012 176.056 176.117 -0.082 0.000 1.134 157 I CA -0.383 60.845 61.300 -0.119 0.000 1.398 157 I CB 0.632 38.496 38.000 -0.225 0.000 1.404 157 I HN -0.239 nan 8.210 nan 0.000 0.587 158 K N 6.126 126.500 120.400 -0.042 0.000 2.235 158 K HA 0.620 4.939 4.320 -0.001 0.000 0.266 158 K C -1.311 175.280 176.600 -0.014 0.000 0.980 158 K CA -0.622 55.648 56.287 -0.028 0.000 0.849 158 K CB 1.310 33.803 32.500 -0.011 0.000 1.098 158 K HN 0.728 nan 8.250 nan 0.000 0.445 159 I N 3.664 124.218 120.570 -0.025 0.000 2.389 159 I HA 0.219 4.389 4.170 -0.001 0.000 0.288 159 I C -0.694 175.403 176.117 -0.033 0.000 0.999 159 I CA -0.610 60.682 61.300 -0.013 0.000 1.129 159 I CB 2.163 40.149 38.000 -0.023 0.000 1.288 159 I HN 0.563 nan 8.210 nan 0.000 0.444 160 T N 5.763 120.303 114.554 -0.023 0.000 2.786 160 T HA 0.403 4.753 4.350 -0.001 0.000 0.283 160 T C -0.268 174.317 174.700 -0.192 0.000 0.992 160 T CA -0.874 61.139 62.100 -0.144 0.000 0.954 160 T CB 1.213 70.000 68.868 -0.135 0.000 0.934 160 T HN 0.389 nan 8.240 nan 0.000 0.440 161 K N 2.259 122.488 120.400 -0.285 0.000 2.098 161 K HA 0.689 5.009 4.320 -0.001 0.000 0.258 161 K C -0.910 175.417 176.600 -0.455 0.000 0.973 161 K CA -0.598 55.573 56.287 -0.192 0.000 0.898 161 K CB 1.257 33.706 32.500 -0.084 0.000 1.057 161 K HN 0.387 nan 8.250 nan 0.000 0.447 162 F N 0.000 119.957 119.950 0.012 0.000 2.286 162 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 162 F CA 0.000 58.006 58.000 0.010 0.000 1.383 162 F CB 0.000 39.007 39.000 0.011 0.000 1.145 162 F HN 0.000 nan 8.300 nan 0.000 0.574