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 1a95_1_B DATA FIRST_RESID 3 DATA SEQUENCE EKYIVTWDML QIHARKLASR LMPSEQWKGI IAVSRGGLVP GALLARELGI DATA SEQUENCE RHVDTVCISS YDHDNQRELK VLKRAEGDGE GFIVIDDLVD TGGTAVAIRE DATA SEQUENCE MYPKAHFVTI FAKPAGRPLV DDYVVDIPQD TWIEQPWDMG VVFVPPISGR 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 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.660 176.600 0.100 0.000 1.382 3 E CA 0.000 56.430 56.400 0.050 0.000 0.976 3 E CB 0.000 29.727 29.700 0.044 0.000 0.812 4 K N 1.746 122.206 120.400 0.099 0.000 2.482 4 K HA 0.582 4.902 4.320 -0.000 0.000 0.257 4 K C -2.182 174.494 176.600 0.127 0.000 0.969 4 K CA -0.490 55.883 56.287 0.143 0.000 0.842 4 K CB 1.618 34.206 32.500 0.145 0.000 1.359 4 K HN 0.447 nan 8.250 nan 0.000 0.441 5 Y N 2.581 122.846 120.300 -0.058 0.000 2.338 5 Y HA 0.525 5.075 4.550 -0.000 0.000 0.328 5 Y C -0.525 175.276 175.900 -0.165 0.000 0.965 5 Y CA -1.641 56.389 58.100 -0.115 0.000 1.208 5 Y CB 0.874 39.233 38.460 -0.168 0.000 1.132 5 Y HN 0.529 nan 8.280 nan 0.000 0.469 6 I N 7.472 127.788 120.570 -0.423 0.000 2.471 6 I HA 0.156 4.326 4.170 -0.000 0.000 0.286 6 I C -0.420 175.407 176.117 -0.485 0.000 1.079 6 I CA -0.357 60.718 61.300 -0.375 0.000 1.398 6 I CB 0.877 38.722 38.000 -0.260 0.000 1.403 6 I HN 0.342 nan 8.210 nan 0.000 0.530 7 V N 6.186 125.880 119.914 -0.366 0.000 2.326 7 V HA 0.251 4.371 4.120 -0.000 0.000 0.281 7 V C 0.555 176.478 176.094 -0.284 0.000 1.015 7 V CA -0.710 61.426 62.300 -0.273 0.000 0.823 7 V CB 1.523 33.208 31.823 -0.231 0.000 1.009 7 V HN 0.900 nan 8.190 nan 0.000 0.436 8 T N -0.033 114.408 114.554 -0.187 0.000 2.849 8 T HA 0.234 4.583 4.350 -0.000 0.000 0.284 8 T C 0.852 175.497 174.700 -0.093 0.000 1.004 8 T CA -0.256 61.753 62.100 -0.152 0.000 1.021 8 T CB 0.965 69.807 68.868 -0.044 0.000 1.013 8 T HN 0.528 nan 8.240 nan 0.000 0.527 9 W N 0.381 121.671 121.300 -0.018 0.000 2.338 9 W HA -0.064 4.596 4.660 -0.000 0.000 0.304 9 W C 2.138 178.661 176.519 0.006 0.000 1.212 9 W CA 1.040 58.395 57.345 0.017 0.000 1.264 9 W CB -0.360 29.119 29.460 0.032 0.000 1.142 9 W HN 0.727 nan 8.180 nan 0.000 0.512 10 D N -0.344 120.186 120.400 0.218 0.000 2.104 10 D HA -0.200 4.440 4.640 -0.000 0.000 0.194 10 D C 2.123 178.433 176.300 0.016 0.000 0.994 10 D CA 1.554 55.613 54.000 0.098 0.000 0.830 10 D CB -0.555 40.278 40.800 0.055 0.000 0.959 10 D HN 0.063 nan 8.370 nan 0.000 0.452 11 M N 0.125 119.712 119.600 -0.022 0.000 2.132 11 M HA -0.068 4.412 4.480 -0.000 0.000 0.263 11 M C 2.324 178.501 176.300 -0.205 0.000 1.065 11 M CA 0.613 55.825 55.300 -0.147 0.000 1.122 11 M CB -1.070 31.489 32.600 -0.068 0.000 1.365 11 M HN 0.060 nan 8.290 nan 0.000 0.411 12 L N 0.731 121.972 121.223 0.030 0.000 2.042 12 L HA -0.206 4.134 4.340 -0.000 0.000 0.210 12 L C 2.482 179.401 176.870 0.082 0.000 1.076 12 L CA 1.950 56.872 54.840 0.136 0.000 0.749 12 L CB -0.859 41.301 42.059 0.169 0.000 0.893 12 L HN 0.407 nan 8.230 nan 0.000 0.432 13 Q N -0.635 119.214 119.800 0.081 0.000 2.119 13 Q HA -0.184 4.156 4.340 -0.000 0.000 0.201 13 Q C 2.241 178.237 176.000 -0.007 0.000 0.972 13 Q CA 1.945 57.788 55.803 0.068 0.000 0.847 13 Q CB -0.156 28.634 28.738 0.088 0.000 0.903 13 Q HN 0.677 nan 8.270 nan 0.000 0.433 14 I N 0.230 120.742 120.570 -0.097 0.000 2.226 14 I HA -0.301 3.869 4.170 -0.000 0.000 0.245 14 I C 2.081 178.133 176.117 -0.108 0.000 1.100 14 I CA 0.990 62.207 61.300 -0.138 0.000 1.374 14 I CB -0.383 37.479 38.000 -0.231 0.000 1.057 14 I HN 0.332 nan 8.210 nan 0.000 0.413 15 H N 0.658 119.716 119.070 -0.020 0.000 2.357 15 H HA -0.000 4.556 4.556 -0.000 0.000 0.301 15 H C 2.367 177.646 175.328 -0.082 0.000 1.082 15 H CA 1.404 57.404 56.048 -0.079 0.000 1.342 15 H CB -0.479 29.179 29.762 -0.172 0.000 1.389 15 H HN 0.333 nan 8.280 nan 0.000 0.511 16 A N 1.391 124.248 122.820 0.060 0.000 1.933 16 A HA -0.173 4.147 4.320 -0.000 0.000 0.218 16 A C 2.492 180.083 177.584 0.012 0.000 1.175 16 A CA 1.334 53.387 52.037 0.026 0.000 0.628 16 A CB -0.365 18.664 19.000 0.049 0.000 0.814 16 A HN 0.292 nan 8.150 nan 0.000 0.444 17 R N -0.736 119.773 120.500 0.014 0.000 2.115 17 R HA -0.055 4.285 4.340 -0.000 0.000 0.226 17 R C 2.282 178.586 176.300 0.006 0.000 1.100 17 R CA 1.333 57.438 56.100 0.008 0.000 0.980 17 R CB -0.189 30.114 30.300 0.005 0.000 0.875 17 R HN 0.551 nan 8.270 nan 0.000 0.445 18 K N 0.772 121.178 120.400 0.010 0.000 2.097 18 K HA -0.131 4.189 4.320 -0.000 0.000 0.205 18 K C 1.983 178.577 176.600 -0.010 0.000 1.050 18 K CA 0.863 57.153 56.287 0.005 0.000 0.938 18 K CB 0.012 32.525 32.500 0.021 0.000 0.718 18 K HN 0.020 nan 8.250 nan 0.000 0.442 19 L N 0.967 122.178 121.223 -0.019 0.000 2.056 19 L HA -0.022 4.318 4.340 -0.000 0.000 0.207 19 L C 2.146 179.005 176.870 -0.018 0.000 1.078 19 L CA 1.882 56.702 54.840 -0.034 0.000 0.749 19 L CB -0.631 41.394 42.059 -0.056 0.000 0.901 19 L HN 0.163 nan 8.230 nan 0.000 0.433 20 A N -0.834 121.979 122.820 -0.012 0.000 1.972 20 A HA -0.219 4.101 4.320 -0.000 0.000 0.219 20 A C 2.483 180.079 177.584 0.020 0.000 1.169 20 A CA 1.925 53.961 52.037 -0.002 0.000 0.635 20 A CB -1.073 17.928 19.000 0.001 0.000 0.810 20 A HN 0.675 nan 8.150 nan 0.000 0.446 21 S N 0.106 115.815 115.700 0.015 0.000 2.382 21 S HA -0.186 4.284 4.470 -0.000 0.000 0.228 21 S C 1.888 176.505 174.600 0.028 0.000 1.027 21 S CA 1.248 59.460 58.200 0.019 0.000 0.991 21 S CB -0.449 62.757 63.200 0.009 0.000 0.823 21 S HN 0.656 nan 8.310 nan 0.000 0.469 22 R N 0.616 121.132 120.500 0.027 0.000 2.236 22 R HA 0.302 4.642 4.340 -0.000 0.000 0.208 22 R C 1.656 178.007 176.300 0.085 0.000 1.036 22 R CA 0.640 56.765 56.100 0.041 0.000 1.001 22 R CB -0.378 29.938 30.300 0.028 0.000 0.896 22 R HN 0.423 nan 8.270 nan 0.000 0.464 23 L N 0.324 121.610 121.223 0.105 0.000 2.591 23 L HA 0.135 4.475 4.340 -0.000 0.000 0.228 23 L C 0.579 177.642 176.870 0.321 0.000 1.133 23 L CA -0.102 54.876 54.840 0.230 0.000 0.880 23 L CB -0.029 42.078 42.059 0.080 0.000 1.033 23 L HN 0.114 nan 8.230 nan 0.000 0.450 24 M N 1.440 121.131 119.600 0.151 0.000 2.242 24 M HA 0.253 4.733 4.480 -0.000 0.000 0.344 24 M C -1.981 174.339 176.300 0.033 0.000 1.140 24 M CA -1.661 53.696 55.300 0.095 0.000 1.160 24 M CB 0.237 32.866 32.600 0.049 0.000 1.491 24 M HN -0.188 nan 8.290 nan 0.000 0.459 25 P HA 0.170 nan 4.420 nan 0.000 0.274 25 P C 0.252 177.550 177.300 -0.003 0.000 1.237 25 P CA -0.208 62.878 63.100 -0.023 0.000 0.793 25 P CB 0.352 32.010 31.700 -0.070 0.000 0.977 26 S N -0.248 115.486 115.700 0.057 0.000 2.527 26 S HA -0.060 4.410 4.470 -0.000 0.000 0.222 26 S C 1.247 175.869 174.600 0.036 0.000 0.985 26 S CA 0.377 58.675 58.200 0.163 0.000 0.921 26 S CB -0.572 62.713 63.200 0.140 0.000 0.772 26 S HN 0.332 nan 8.310 nan 0.000 0.529 27 E N 2.352 122.512 120.200 -0.067 0.000 2.265 27 E HA -0.159 4.191 4.350 -0.000 0.000 0.196 27 E C 2.142 178.620 176.600 -0.203 0.000 0.996 27 E CA 1.297 57.635 56.400 -0.103 0.000 0.832 27 E CB -0.422 29.223 29.700 -0.093 0.000 0.756 27 E HN 0.966 nan 8.360 nan 0.000 0.491 28 Q N -0.758 118.807 119.800 -0.391 0.000 2.472 28 Q HA -0.069 4.271 4.340 -0.000 0.000 0.208 28 Q C -0.196 175.389 176.000 -0.693 0.000 0.958 28 Q CA 0.293 55.731 55.803 -0.609 0.000 0.932 28 Q CB -0.080 28.144 28.738 -0.856 0.000 1.007 28 Q HN 0.249 nan 8.270 nan 0.000 0.508 29 W N 0.228 121.447 121.300 -0.136 0.000 2.433 29 W HA 0.530 5.190 4.660 -0.000 0.000 0.315 29 W C 0.996 177.349 176.519 -0.276 0.000 1.087 29 W CA -0.477 56.752 57.345 -0.193 0.000 1.205 29 W CB 1.485 30.851 29.460 -0.157 0.000 1.288 29 W HN -0.110 nan 8.180 nan 0.000 0.504 30 K N 2.061 122.336 120.400 -0.208 0.000 2.262 30 K HA 0.534 4.854 4.320 -0.000 0.000 0.200 30 K C 0.778 176.967 176.600 -0.684 0.000 1.049 30 K CA 1.105 57.103 56.287 -0.482 0.000 0.979 30 K CB -0.114 31.993 32.500 -0.656 0.000 0.773 30 K HN 0.805 nan 8.250 nan 0.000 0.474 31 G N -1.352 106.973 108.800 -0.792 0.000 2.342 31 G HA2 0.481 4.441 3.960 -0.000 0.000 0.297 31 G HA3 0.481 4.441 3.960 -0.000 0.000 0.297 31 G C -1.850 173.020 174.900 -0.051 0.000 1.313 31 G CA -0.516 44.343 45.100 -0.403 0.000 0.830 31 G HN 0.191 nan 8.290 nan 0.000 0.506 32 I N 0.427 121.126 120.570 0.215 0.000 2.498 32 I HA 0.481 4.651 4.170 -0.000 0.000 0.290 32 I C -0.622 175.618 176.117 0.205 0.000 1.032 32 I CA -0.758 60.640 61.300 0.164 0.000 1.073 32 I CB 2.222 40.243 38.000 0.035 0.000 1.251 32 I HN 0.238 nan 8.210 nan 0.000 0.426 33 I N 5.516 126.142 120.570 0.094 0.000 2.359 33 I HA 0.463 4.633 4.170 -0.000 0.000 0.284 33 I C 0.220 176.312 176.117 -0.042 0.000 1.018 33 I CA -0.405 60.867 61.300 -0.047 0.000 1.173 33 I CB 1.583 39.405 38.000 -0.298 0.000 1.326 33 I HN 0.589 nan 8.210 nan 0.000 0.462 34 A N 6.423 129.231 122.820 -0.021 0.000 2.309 34 A HA 0.610 4.930 4.320 -0.000 0.000 0.298 34 A C -0.203 177.378 177.584 -0.005 0.000 1.165 34 A CA -0.430 51.599 52.037 -0.012 0.000 0.821 34 A CB 0.901 19.889 19.000 -0.020 0.000 1.102 34 A HN 0.466 nan 8.150 nan 0.000 0.500 35 V N 3.142 123.069 119.914 0.023 0.000 2.356 35 V HA 0.178 4.298 4.120 -0.000 0.000 0.258 35 V C 1.011 177.108 176.094 0.006 0.000 1.065 35 V CA -0.094 62.230 62.300 0.041 0.000 0.935 35 V CB 0.483 32.368 31.823 0.102 0.000 1.061 35 V HN 0.926 nan 8.190 nan 0.000 0.484 36 S N 4.833 120.527 115.700 -0.009 0.000 2.549 36 S HA 0.215 4.685 4.470 -0.000 0.000 0.283 36 S C 1.203 175.787 174.600 -0.026 0.000 1.320 36 S CA -0.129 58.048 58.200 -0.037 0.000 1.058 36 S CB 0.388 63.571 63.200 -0.029 0.000 0.882 36 S HN 0.741 nan 8.310 nan 0.000 0.498 37 R N 3.088 123.554 120.500 -0.056 0.000 2.254 37 R HA 0.165 4.505 4.340 -0.000 0.000 0.193 37 R C 2.414 178.558 176.300 -0.260 0.000 0.929 37 R CA 0.554 56.568 56.100 -0.144 0.000 1.038 37 R CB -0.432 29.776 30.300 -0.152 0.000 1.009 37 R HN 0.756 nan 8.270 nan 0.000 0.512 38 G N 0.785 109.496 108.800 -0.149 0.000 2.469 38 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.219 38 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.219 38 G C 1.321 176.141 174.900 -0.134 0.000 1.150 38 G CA 1.016 46.049 45.100 -0.112 0.000 0.763 38 G HN 0.434 nan 8.290 nan 0.000 0.561 39 G N -0.009 108.753 108.800 -0.063 0.000 2.920 39 G HA2 0.174 4.134 3.960 -0.000 0.000 0.208 39 G HA3 0.174 4.134 3.960 -0.000 0.000 0.208 39 G C 1.605 176.459 174.900 -0.077 0.000 1.159 39 G CA 0.017 45.096 45.100 -0.035 0.000 0.784 39 G HN 0.419 nan 8.290 nan 0.000 0.535 40 L N -0.013 121.116 121.223 -0.158 0.000 2.017 40 L HA -0.097 4.243 4.340 -0.000 0.000 0.208 40 L C 2.884 179.696 176.870 -0.097 0.000 1.073 40 L CA 0.755 55.514 54.840 -0.135 0.000 0.745 40 L CB -0.467 41.486 42.059 -0.176 0.000 0.894 40 L HN 0.105 nan 8.230 nan 0.000 0.432 41 V N -0.219 119.609 119.914 -0.144 0.000 2.307 41 V HA -0.129 3.991 4.120 -0.000 0.000 0.245 41 V C -0.248 175.910 176.094 0.107 0.000 1.045 41 V CA 1.769 64.096 62.300 0.044 0.000 1.024 41 V CB -1.470 30.485 31.823 0.220 0.000 0.651 41 V HN 0.303 nan 8.190 nan 0.000 0.449 42 P HA -0.093 nan 4.420 nan 0.000 0.217 42 P C 1.692 179.012 177.300 0.033 0.000 1.150 42 P CA 1.750 64.906 63.100 0.094 0.000 0.832 42 P CB -0.266 31.487 31.700 0.088 0.000 0.787 43 G N -0.076 108.728 108.800 0.007 0.000 2.408 43 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.217 43 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.217 43 G C 1.604 176.506 174.900 0.002 0.000 1.150 43 G CA 0.809 45.904 45.100 -0.009 0.000 0.776 43 G HN 0.292 nan 8.290 nan 0.000 0.542 44 A N 0.631 123.460 122.820 0.014 0.000 1.898 44 A HA 0.135 4.455 4.320 -0.000 0.000 0.216 44 A C 2.409 180.009 177.584 0.026 0.000 1.181 44 A CA 1.093 53.141 52.037 0.019 0.000 0.620 44 A CB -0.364 18.650 19.000 0.023 0.000 0.819 44 A HN 0.344 nan 8.150 nan 0.000 0.442 45 L N -0.656 120.593 121.223 0.043 0.000 2.046 45 L HA -0.163 4.176 4.340 -0.000 0.000 0.208 45 L C 2.566 179.448 176.870 0.020 0.000 1.077 45 L CA 0.978 55.844 54.840 0.043 0.000 0.747 45 L CB -0.539 41.562 42.059 0.071 0.000 0.896 45 L HN 0.369 nan 8.230 nan 0.000 0.432 46 L N -0.408 120.819 121.223 0.005 0.000 2.056 46 L HA -0.181 4.159 4.340 -0.000 0.000 0.207 46 L C 2.893 179.756 176.870 -0.012 0.000 1.078 46 L CA 1.114 55.943 54.840 -0.017 0.000 0.749 46 L CB -0.690 41.337 42.059 -0.053 0.000 0.901 46 L HN 0.249 nan 8.230 nan 0.000 0.433 47 A N -0.219 122.599 122.820 -0.004 0.000 1.940 47 A HA -0.234 4.086 4.320 -0.000 0.000 0.219 47 A C 2.465 180.057 177.584 0.013 0.000 1.176 47 A CA 1.532 53.574 52.037 0.008 0.000 0.631 47 A CB -0.509 18.500 19.000 0.015 0.000 0.814 47 A HN 0.267 nan 8.150 nan 0.000 0.446 48 R N -0.220 120.287 120.500 0.012 0.000 2.062 48 R HA -0.086 4.254 4.340 -0.000 0.000 0.229 48 R C 1.756 178.064 176.300 0.013 0.000 1.128 48 R CA 1.612 57.719 56.100 0.012 0.000 0.960 48 R CB -0.436 29.872 30.300 0.012 0.000 0.855 48 R HN 0.500 nan 8.270 nan 0.000 0.432 49 E N 0.878 121.086 120.200 0.013 0.000 2.110 49 E HA -0.132 4.218 4.350 -0.000 0.000 0.193 49 E C 2.066 178.678 176.600 0.019 0.000 0.988 49 E CA 0.963 57.371 56.400 0.014 0.000 0.804 49 E CB -0.136 29.571 29.700 0.012 0.000 0.745 49 E HN 0.381 nan 8.360 nan 0.000 0.458 50 L N -0.589 120.647 121.223 0.021 0.000 2.509 50 L HA 0.140 4.480 4.340 -0.000 0.000 0.222 50 L C 1.277 178.171 176.870 0.040 0.000 1.123 50 L CA 0.444 55.307 54.840 0.040 0.000 0.856 50 L CB -0.124 41.963 42.059 0.047 0.000 0.985 50 L HN 0.218 nan 8.230 nan 0.000 0.456 51 G N 1.016 109.833 108.800 0.028 0.000 2.147 51 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.244 51 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.244 51 G C 0.234 175.153 174.900 0.032 0.000 1.005 51 G CA -0.308 44.808 45.100 0.026 0.000 0.713 51 G HN 0.199 nan 8.290 nan 0.000 0.515 52 I N 0.285 120.876 120.570 0.036 0.000 2.371 52 I HA 0.248 4.418 4.170 -0.000 0.000 0.290 52 I C 1.501 177.649 176.117 0.051 0.000 1.028 52 I CA -0.145 61.183 61.300 0.046 0.000 1.345 52 I CB 1.044 39.068 38.000 0.040 0.000 1.407 52 I HN 0.167 nan 8.210 nan 0.000 0.501 53 R N 2.962 123.502 120.500 0.066 0.000 2.308 53 R HA 0.054 4.394 4.340 -0.000 0.000 0.202 53 R C 0.294 176.644 176.300 0.083 0.000 0.898 53 R CA -0.002 56.133 56.100 0.058 0.000 1.046 53 R CB 0.107 30.432 30.300 0.042 0.000 1.026 53 R HN 0.552 nan 8.270 nan 0.000 0.512 54 H N 1.181 120.269 119.070 0.031 0.000 2.872 54 H HA 0.265 4.821 4.556 -0.000 0.000 0.273 54 H C -1.132 174.248 175.328 0.087 0.000 1.205 54 H CA -0.378 55.708 56.048 0.063 0.000 1.342 54 H CB 0.344 30.149 29.762 0.073 0.000 1.469 54 H HN -0.214 nan 8.280 nan 0.000 0.487 55 V N 5.327 125.308 119.914 0.112 0.000 2.409 55 V HA 0.222 4.342 4.120 -0.000 0.000 0.291 55 V C -0.131 176.005 176.094 0.069 0.000 1.020 55 V CA -0.702 61.671 62.300 0.121 0.000 0.848 55 V CB 1.539 33.391 31.823 0.048 0.000 0.990 55 V HN 0.774 nan 8.190 nan 0.000 0.430 56 D N 2.079 122.549 120.400 0.118 0.000 2.497 56 D HA 0.797 5.437 4.640 -0.000 0.000 0.243 56 D C -0.319 175.983 176.300 0.003 0.000 1.039 56 D CA -0.021 54.006 54.000 0.045 0.000 1.052 56 D CB 2.718 43.561 40.800 0.071 0.000 1.344 56 D HN 0.712 nan 8.370 nan 0.000 0.553 57 T N -2.727 111.819 114.554 -0.015 0.000 2.883 57 T HA 0.633 4.982 4.350 -0.000 0.000 0.296 57 T C -1.190 173.506 174.700 -0.006 0.000 1.117 57 T CA -0.861 61.228 62.100 -0.018 0.000 1.006 57 T CB 1.403 70.263 68.868 -0.012 0.000 1.191 57 T HN 0.149 nan 8.240 nan 0.000 0.508 58 V N 1.038 120.958 119.914 0.010 0.000 2.488 58 V HA 0.514 4.634 4.120 -0.000 0.000 0.293 58 V C -1.086 175.033 176.094 0.042 0.000 1.027 58 V CA -0.730 61.604 62.300 0.056 0.000 0.862 58 V CB 0.240 32.138 31.823 0.125 0.000 1.008 58 V HN 1.267 nan 8.190 nan 0.000 0.428 59 C N 8.280 127.599 119.300 0.033 0.000 2.239 59 C HA 0.636 5.096 4.460 -0.000 0.000 0.325 59 C C 0.140 175.143 174.990 0.022 0.000 1.231 59 C CA -0.910 58.121 59.018 0.021 0.000 1.652 59 C CB -0.934 26.813 27.740 0.012 0.000 2.284 59 C HN 0.779 nan 8.230 nan 0.000 0.499 60 I N 0.604 121.187 120.570 0.022 0.000 2.436 60 I HA 0.622 4.792 4.170 -0.000 0.000 0.289 60 I C -0.190 175.935 176.117 0.014 0.000 1.010 60 I CA -0.066 61.244 61.300 0.016 0.000 1.098 60 I CB 1.599 39.608 38.000 0.015 0.000 1.266 60 I HN 0.437 nan 8.210 nan 0.000 0.434 61 S N 4.037 119.744 115.700 0.011 0.000 2.462 61 S HA 0.601 5.071 4.470 -0.000 0.000 0.294 61 S C -0.012 174.589 174.600 0.001 0.000 1.144 61 S CA -0.368 57.839 58.200 0.011 0.000 1.088 61 S CB 1.066 64.275 63.200 0.015 0.000 1.009 61 S HN 0.893 nan 8.310 nan 0.000 0.484 62 S N 2.350 118.049 115.700 -0.002 0.000 2.718 62 S HA 0.886 5.356 4.470 -0.000 0.000 0.300 62 S C -0.643 173.924 174.600 -0.054 0.000 1.117 62 S CA -0.471 57.712 58.200 -0.027 0.000 1.002 62 S CB 1.108 64.298 63.200 -0.017 0.000 1.092 62 S HN 1.492 nan 8.310 nan 0.000 0.542 63 Y N -0.756 119.463 120.300 -0.136 0.000 2.262 63 Y HA 0.461 5.011 4.550 -0.000 0.000 0.317 63 Y C -1.489 174.117 175.900 -0.490 0.000 1.230 63 Y CA -1.600 56.348 58.100 -0.254 0.000 1.166 63 Y CB -0.245 38.077 38.460 -0.231 0.000 1.254 63 Y HN 0.916 nan 8.280 nan 0.000 0.405 64 D N 3.514 123.738 120.400 -0.292 0.000 2.365 64 D HA 0.396 5.036 4.640 -0.000 0.000 0.237 64 D C -0.421 175.781 176.300 -0.164 0.000 1.190 64 D CA 0.114 53.983 54.000 -0.220 0.000 0.867 64 D CB 0.429 41.185 40.800 -0.072 0.000 1.050 64 D HN 0.619 nan 8.370 nan 0.000 0.491 65 H N 3.978 123.054 119.070 0.009 0.000 2.702 65 H HA 0.183 4.739 4.556 -0.000 0.000 0.252 65 H C 0.347 175.678 175.328 0.005 0.000 1.493 65 H CA -0.526 55.526 56.048 0.006 0.000 1.273 65 H CB -0.029 29.736 29.762 0.005 0.000 1.537 65 H HN 0.521 nan 8.280 nan 0.000 0.547 66 D N 1.296 121.756 120.400 0.099 0.000 4.578 66 D HA -0.259 4.381 4.640 -0.000 0.000 0.137 66 D C 1.121 177.442 176.300 0.034 0.000 0.706 66 D CA 1.738 55.771 54.000 0.055 0.000 1.148 66 D CB -0.846 39.986 40.800 0.053 0.000 0.624 66 D HN 0.593 nan 8.370 nan 0.000 0.567 67 N N 2.287 121.007 118.700 0.032 0.000 2.235 67 N HA 0.015 4.755 4.740 -0.000 0.000 0.209 67 N C 0.085 175.605 175.510 0.016 0.000 1.122 67 N CA 0.371 53.433 53.050 0.019 0.000 0.845 67 N CB 0.667 39.164 38.487 0.016 0.000 1.004 67 N HN 0.544 nan 8.380 nan 0.000 0.499 68 Q N 0.024 119.838 119.800 0.023 0.000 2.423 68 Q HA 0.411 4.751 4.340 -0.000 0.000 0.278 68 Q C -1.408 174.578 176.000 -0.024 0.000 1.097 68 Q CA -0.863 54.948 55.803 0.013 0.000 0.809 68 Q CB 2.554 31.314 28.738 0.035 0.000 1.391 68 Q HN 0.115 nan 8.270 nan 0.000 0.428 69 R N 1.418 121.894 120.500 -0.040 0.000 2.540 69 R HA 0.267 4.607 4.340 -0.000 0.000 0.287 69 R C -1.125 175.130 176.300 -0.076 0.000 0.980 69 R CA -0.301 55.744 56.100 -0.092 0.000 0.966 69 R CB 1.425 31.689 30.300 -0.060 0.000 1.106 69 R HN 0.644 nan 8.270 nan 0.000 0.480 70 E N 5.500 125.616 120.200 -0.140 0.000 2.102 70 E HA 0.204 4.554 4.350 -0.000 0.000 0.263 70 E C -1.166 175.412 176.600 -0.037 0.000 0.894 70 E CA -0.441 55.932 56.400 -0.046 0.000 0.746 70 E CB 0.821 30.533 29.700 0.020 0.000 1.129 70 E HN 0.467 nan 8.360 nan 0.000 0.416 71 L N 3.332 124.545 121.223 -0.016 0.000 2.307 71 L HA 0.592 4.932 4.340 -0.000 0.000 0.282 71 L C 0.075 176.944 176.870 -0.002 0.000 1.051 71 L CA -0.407 54.425 54.840 -0.013 0.000 0.804 71 L CB 1.362 43.410 42.059 -0.018 0.000 1.197 71 L HN 0.539 nan 8.230 nan 0.000 0.431 72 K N 2.822 123.222 120.400 0.000 0.000 2.601 72 K HA 0.572 4.892 4.320 -0.000 0.000 0.249 72 K C -1.094 175.508 176.600 0.003 0.000 0.966 72 K CA -0.534 55.756 56.287 0.004 0.000 0.827 72 K CB 1.488 33.996 32.500 0.014 0.000 1.178 72 K HN 0.317 nan 8.250 nan 0.000 0.437 73 V N 4.517 124.429 119.914 -0.002 0.000 2.405 73 V HA 0.118 4.238 4.120 -0.000 0.000 0.264 73 V C 1.071 177.167 176.094 0.004 0.000 1.048 73 V CA -0.424 61.876 62.300 -0.000 0.000 0.966 73 V CB 0.657 32.474 31.823 -0.010 0.000 1.015 73 V HN 0.843 nan 8.190 nan 0.000 0.477 74 L N 3.630 124.858 121.223 0.009 0.000 2.131 74 L HA 0.216 4.556 4.340 -0.000 0.000 0.206 74 L C 1.052 177.927 176.870 0.009 0.000 1.087 74 L CA 1.542 56.387 54.840 0.009 0.000 0.767 74 L CB -0.379 41.686 42.059 0.010 0.000 0.917 74 L HN 0.608 nan 8.230 nan 0.000 0.441 75 K N -0.014 120.394 120.400 0.014 0.000 2.562 75 K HA 0.457 4.777 4.320 -0.000 0.000 0.267 75 K C -1.480 175.139 176.600 0.032 0.000 0.938 75 K CA -0.594 55.703 56.287 0.017 0.000 0.840 75 K CB 2.382 34.890 32.500 0.013 0.000 1.390 75 K HN 0.187 nan 8.250 nan 0.000 0.428 76 R N 0.820 121.345 120.500 0.040 0.000 2.668 76 R HA 0.737 5.077 4.340 -0.000 0.000 0.272 76 R C -0.944 175.411 176.300 0.091 0.000 1.019 76 R CA -0.983 55.168 56.100 0.086 0.000 0.894 76 R CB 1.397 31.742 30.300 0.075 0.000 1.228 76 R HN 0.494 nan 8.270 nan 0.000 0.460 77 A N 1.211 124.113 122.820 0.137 0.000 2.386 77 A HA 0.514 4.834 4.320 -0.000 0.000 0.248 77 A C 0.404 178.053 177.584 0.108 0.000 1.082 77 A CA 0.228 52.297 52.037 0.054 0.000 0.789 77 A CB 0.068 18.998 19.000 -0.117 0.000 1.025 77 A HN 0.958 nan 8.150 nan 0.000 0.490 78 E N -0.163 120.056 120.200 0.032 0.000 2.371 78 E HA 0.534 4.884 4.350 -0.000 0.000 0.257 78 E C 1.012 177.632 176.600 0.034 0.000 1.134 78 E CA 0.330 56.752 56.400 0.036 0.000 0.919 78 E CB -0.041 29.677 29.700 0.029 0.000 1.025 78 E HN 2.661 nan 8.360 nan 0.000 0.438 79 G N 0.254 109.079 108.800 0.042 0.000 2.693 79 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.226 79 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.226 79 G C 0.110 175.070 174.900 0.100 0.000 1.354 79 G CA 0.758 45.891 45.100 0.055 0.000 0.873 79 G HN 1.450 nan 8.290 nan 0.000 0.562 80 D N -1.052 119.423 120.400 0.125 0.000 2.440 80 D HA 0.461 5.101 4.640 -0.000 0.000 0.216 80 D C 1.616 178.093 176.300 0.295 0.000 1.150 80 D CA 0.997 55.093 54.000 0.159 0.000 0.832 80 D CB 0.163 41.014 40.800 0.085 0.000 0.992 80 D HN 2.180 nan 8.370 nan 0.000 0.502 81 G N 0.772 109.728 108.800 0.261 0.000 2.136 81 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.242 81 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.242 81 G C -0.067 175.040 174.900 0.345 0.000 0.989 81 G CA 0.021 45.245 45.100 0.206 0.000 0.682 81 G HN 0.531 nan 8.290 nan 0.000 0.522 82 E N 0.237 120.626 120.200 0.315 0.000 2.292 82 E HA 0.407 4.757 4.350 -0.000 0.000 0.265 82 E C 1.541 178.333 176.600 0.320 0.000 1.093 82 E CA 0.822 57.385 56.400 0.272 0.000 0.922 82 E CB -0.464 29.346 29.700 0.184 0.000 1.001 82 E HN 1.506 nan 8.360 nan 0.000 0.444 83 G N 3.913 112.878 108.800 0.275 0.000 2.159 83 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.256 83 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.256 83 G C -0.224 174.808 174.900 0.219 0.000 0.977 83 G CA 0.073 45.288 45.100 0.192 0.000 0.652 83 G HN 0.485 nan 8.290 nan 0.000 0.531 84 F N -0.085 120.004 119.950 0.232 0.000 2.483 84 F HA 0.743 5.270 4.527 -0.000 0.000 0.329 84 F C 0.844 176.654 175.800 0.017 0.000 1.064 84 F CA -1.085 56.980 58.000 0.108 0.000 0.986 84 F CB 1.359 40.352 39.000 -0.012 0.000 1.218 84 F HN -0.068 nan 8.300 nan 0.000 0.484 85 I N 3.041 123.631 120.570 0.033 0.000 2.354 85 I HA 0.282 4.452 4.170 -0.000 0.000 0.286 85 I C -1.060 175.037 176.117 -0.034 0.000 1.007 85 I CA -0.712 60.474 61.300 -0.190 0.000 1.167 85 I CB 1.206 38.896 38.000 -0.516 0.000 1.320 85 I HN 0.104 nan 8.210 nan 0.000 0.458 86 V N 7.801 127.737 119.914 0.037 0.000 2.383 86 V HA 0.401 4.521 4.120 -0.000 0.000 0.275 86 V C 0.015 176.160 176.094 0.086 0.000 1.036 86 V CA -0.367 61.981 62.300 0.080 0.000 0.889 86 V CB 1.724 33.645 31.823 0.162 0.000 0.985 86 V HN 0.544 nan 8.190 nan 0.000 0.459 87 I N 3.871 124.452 120.570 0.018 0.000 2.608 87 I HA 0.673 4.843 4.170 -0.000 0.000 0.295 87 I C -1.284 174.829 176.117 -0.007 0.000 1.049 87 I CA -0.266 60.993 61.300 -0.069 0.000 1.063 87 I CB 2.221 40.166 38.000 -0.091 0.000 1.248 87 I HN 0.588 nan 8.210 nan 0.000 0.424 88 D N 3.764 124.125 120.400 -0.065 0.000 2.552 88 D HA 0.201 4.841 4.640 -0.000 0.000 0.239 88 D C 0.054 176.364 176.300 0.016 0.000 1.139 88 D CA -0.292 53.723 54.000 0.025 0.000 0.914 88 D CB 2.030 42.906 40.800 0.126 0.000 1.461 88 D HN 0.642 nan 8.370 nan 0.000 0.462 89 D N 0.896 121.361 120.400 0.110 0.000 2.123 89 D HA -0.008 4.632 4.640 -0.000 0.000 0.200 89 D C 0.891 177.313 176.300 0.203 0.000 0.976 89 D CA 0.990 55.117 54.000 0.212 0.000 0.831 89 D CB -0.022 41.028 40.800 0.416 0.000 0.974 89 D HN 0.351 nan 8.370 nan 0.000 0.469 90 L N -3.400 117.905 121.223 0.136 0.000 2.720 90 L HA 0.681 5.021 4.340 -0.000 0.000 0.261 90 L C -1.501 175.392 176.870 0.038 0.000 1.046 90 L CA -1.326 53.572 54.840 0.096 0.000 0.886 90 L CB 2.460 44.568 42.059 0.080 0.000 1.493 90 L HN -0.263 nan 8.230 nan 0.000 0.407 91 V N 1.360 121.273 119.914 -0.002 0.000 2.443 91 V HA 0.406 4.526 4.120 -0.000 0.000 0.293 91 V C -0.354 175.718 176.094 -0.037 0.000 1.021 91 V CA -0.179 62.125 62.300 0.006 0.000 0.848 91 V CB 1.033 32.861 31.823 0.009 0.000 0.998 91 V HN 0.980 nan 8.190 nan 0.000 0.424 92 D N 3.070 123.456 120.400 -0.024 0.000 2.628 92 D HA -0.047 4.593 4.640 -0.000 0.000 0.258 92 D C 1.916 178.205 176.300 -0.018 0.000 1.165 92 D CA 1.849 55.829 54.000 -0.035 0.000 0.991 92 D CB 0.692 41.478 40.800 -0.024 0.000 1.104 92 D HN 0.626 nan 8.370 nan 0.000 0.438 93 T N -3.170 111.385 114.554 0.001 0.000 3.037 93 T HA 0.327 4.677 4.350 -0.000 0.000 0.252 93 T C 1.569 176.270 174.700 0.002 0.000 1.073 93 T CA 1.013 63.115 62.100 0.002 0.000 1.091 93 T CB 0.794 69.668 68.868 0.010 0.000 0.935 93 T HN 0.319 nan 8.240 nan 0.000 0.488 94 G N 0.379 109.186 108.800 0.012 0.000 2.157 94 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.239 94 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.239 94 G C 1.059 175.964 174.900 0.009 0.000 0.982 94 G CA 0.073 45.186 45.100 0.021 0.000 0.650 94 G HN 0.867 nan 8.290 nan 0.000 0.527 95 G N -0.082 108.722 108.800 0.006 0.000 2.421 95 G HA2 -0.012 3.948 3.960 -0.000 0.000 0.216 95 G HA3 -0.012 3.948 3.960 -0.000 0.000 0.216 95 G C 1.648 176.540 174.900 -0.014 0.000 1.171 95 G CA 2.398 47.494 45.100 -0.006 0.000 0.775 95 G HN 0.648 nan 8.290 nan 0.000 0.543 96 T N 1.619 116.175 114.554 0.002 0.000 2.812 96 T HA 0.102 4.452 4.350 -0.000 0.000 0.264 96 T C 2.833 177.502 174.700 -0.052 0.000 1.042 96 T CA 1.316 63.414 62.100 -0.003 0.000 1.140 96 T CB -0.363 68.528 68.868 0.039 0.000 0.870 96 T HN 0.361 nan 8.240 nan 0.000 0.445 97 A N 1.236 124.036 122.820 -0.032 0.000 1.917 97 A HA -0.100 4.220 4.320 -0.000 0.000 0.219 97 A C 2.575 180.006 177.584 -0.255 0.000 1.182 97 A CA 1.606 53.537 52.037 -0.176 0.000 0.633 97 A CB -1.132 17.918 19.000 0.084 0.000 0.819 97 A HN 0.360 nan 8.150 nan 0.000 0.448 98 V N -0.266 119.575 119.914 -0.122 0.000 2.295 98 V HA -0.241 3.879 4.120 -0.000 0.000 0.246 98 V C 3.050 179.071 176.094 -0.121 0.000 1.049 98 V CA 1.969 64.205 62.300 -0.105 0.000 1.024 98 V CB -1.316 30.472 31.823 -0.058 0.000 0.648 98 V HN 0.632 nan 8.190 nan 0.000 0.447 99 A N 0.076 122.833 122.820 -0.106 0.000 1.902 99 A HA -0.150 4.170 4.320 -0.000 0.000 0.217 99 A C 2.160 179.667 177.584 -0.127 0.000 1.181 99 A CA 1.737 53.715 52.037 -0.098 0.000 0.623 99 A CB -0.459 18.500 19.000 -0.067 0.000 0.818 99 A HN 0.402 nan 8.150 nan 0.000 0.443 100 I N -0.576 119.895 120.570 -0.164 0.000 2.252 100 I HA -0.143 4.027 4.170 -0.000 0.000 0.245 100 I C 2.477 178.490 176.117 -0.173 0.000 1.102 100 I CA 1.596 62.804 61.300 -0.153 0.000 1.385 100 I CB -1.153 36.697 38.000 -0.251 0.000 1.064 100 I HN 0.324 nan 8.210 nan 0.000 0.414 101 R N 1.526 121.855 120.500 -0.285 0.000 2.120 101 R HA -0.147 4.193 4.340 -0.000 0.000 0.234 101 R C 1.964 178.198 176.300 -0.110 0.000 1.123 101 R CA 1.315 57.297 56.100 -0.198 0.000 0.975 101 R CB -0.228 29.952 30.300 -0.200 0.000 0.866 101 R HN 0.298 nan 8.270 nan 0.000 0.446 102 E N -0.553 119.571 120.200 -0.126 0.000 2.285 102 E HA -0.072 4.278 4.350 -0.000 0.000 0.194 102 E C 1.716 178.216 176.600 -0.168 0.000 0.997 102 E CA 0.928 57.260 56.400 -0.114 0.000 0.845 102 E CB 0.043 29.683 29.700 -0.099 0.000 0.782 102 E HN 0.471 nan 8.360 nan 0.000 0.491 103 M N -0.772 118.674 119.600 -0.256 0.000 2.394 103 M HA -0.030 4.450 4.480 -0.000 0.000 0.266 103 M C -0.000 175.862 176.300 -0.730 0.000 1.098 103 M CA 0.851 55.842 55.300 -0.515 0.000 1.149 103 M CB 0.382 32.581 32.600 -0.668 0.000 1.369 103 M HN -0.056 nan 8.290 nan 0.000 0.450 104 Y N -0.239 120.022 120.300 -0.065 0.000 2.662 104 Y HA 0.288 4.838 4.550 -0.000 0.000 0.358 104 Y C -1.870 174.021 175.900 -0.016 0.000 1.041 104 Y CA -2.473 55.606 58.100 -0.036 0.000 1.184 104 Y CB -0.164 38.276 38.460 -0.034 0.000 1.114 104 Y HN 0.015 nan 8.280 nan 0.000 0.650 105 P HA -0.132 nan 4.420 nan 0.000 0.221 105 P C 0.478 177.842 177.300 0.106 0.000 1.150 105 P CA 1.316 64.453 63.100 0.061 0.000 0.800 105 P CB 0.521 32.236 31.700 0.024 0.000 0.787 106 K N -0.499 119.985 120.400 0.140 0.000 2.437 106 K HA 0.340 4.660 4.320 -0.000 0.000 0.198 106 K C 0.823 177.558 176.600 0.225 0.000 1.024 106 K CA -0.273 56.112 56.287 0.163 0.000 1.148 106 K CB 0.434 33.023 32.500 0.148 0.000 0.860 106 K HN 0.072 nan 8.250 nan 0.000 0.515 107 A N 0.940 123.903 122.820 0.238 0.000 2.293 107 A HA 0.221 4.541 4.320 -0.000 0.000 0.302 107 A C -0.972 176.786 177.584 0.290 0.000 1.119 107 A CA -0.429 51.772 52.037 0.273 0.000 0.823 107 A CB 0.250 19.383 19.000 0.222 0.000 1.097 107 A HN 0.319 nan 8.150 nan 0.000 0.491 108 H N 1.160 120.350 119.070 0.200 0.000 2.872 108 H HA 0.397 4.953 4.556 -0.000 0.000 0.273 108 H C -1.123 174.284 175.328 0.131 0.000 1.205 108 H CA -0.311 55.835 56.048 0.163 0.000 1.342 108 H CB -0.159 29.680 29.762 0.128 0.000 1.469 108 H HN 0.447 nan 8.280 nan 0.000 0.487 109 F N 7.038 126.892 119.950 -0.160 0.000 2.444 109 F HA 0.339 4.866 4.527 -0.000 0.000 0.360 109 F C -0.594 175.103 175.800 -0.171 0.000 1.106 109 F CA -0.521 57.407 58.000 -0.120 0.000 1.170 109 F CB -0.073 38.894 39.000 -0.056 0.000 1.113 109 F HN 0.319 nan 8.300 nan 0.000 0.521 110 V N 2.549 122.099 119.914 -0.608 0.000 3.040 110 V HA 0.959 5.079 4.120 -0.000 0.000 0.312 110 V C -0.580 175.163 176.094 -0.585 0.000 1.115 110 V CA -0.266 61.730 62.300 -0.506 0.000 0.998 110 V CB 1.515 33.199 31.823 -0.232 0.000 1.042 110 V HN 0.899 nan 8.190 nan 0.000 0.433 111 T N -0.676 113.659 114.554 -0.364 0.000 2.816 111 T HA 0.621 4.971 4.350 -0.000 0.000 0.299 111 T C 0.310 174.912 174.700 -0.163 0.000 1.230 111 T CA -0.644 61.302 62.100 -0.257 0.000 1.007 111 T CB 1.778 70.501 68.868 -0.242 0.000 1.289 111 T HN 0.501 nan 8.240 nan 0.000 0.508 112 I N -0.710 119.746 120.570 -0.190 0.000 2.385 112 I HA 0.284 4.454 4.170 -0.000 0.000 0.244 112 I C 0.390 176.178 176.117 -0.549 0.000 1.089 112 I CA 0.651 61.705 61.300 -0.410 0.000 1.410 112 I CB -0.713 36.941 38.000 -0.577 0.000 1.117 112 I HN 0.524 nan 8.210 nan 0.000 0.429 113 F N 0.572 120.484 119.950 -0.062 0.000 2.470 113 F HA 0.676 5.203 4.527 -0.000 0.000 0.329 113 F C 0.198 175.902 175.800 -0.161 0.000 1.072 113 F CA -0.938 56.995 58.000 -0.112 0.000 0.989 113 F CB 1.376 40.283 39.000 -0.154 0.000 1.193 113 F HN -0.094 nan 8.300 nan 0.000 0.481 114 A N 2.436 125.217 122.820 -0.065 0.000 2.456 114 A HA 0.591 4.911 4.320 -0.000 0.000 0.288 114 A C -0.994 176.425 177.584 -0.274 0.000 1.042 114 A CA -0.999 50.855 52.037 -0.305 0.000 0.738 114 A CB 1.064 19.559 19.000 -0.841 0.000 1.266 114 A HN 0.735 nan 8.150 nan 0.000 0.407 115 K N 2.780 123.063 120.400 -0.194 0.000 2.087 115 K HA 0.377 4.697 4.320 -0.000 0.000 0.255 115 K C -1.857 174.652 176.600 -0.152 0.000 0.988 115 K CA -1.911 54.286 56.287 -0.151 0.000 0.915 115 K CB 1.122 33.558 32.500 -0.106 0.000 1.043 115 K HN 0.267 nan 8.250 nan 0.000 0.457 116 P HA -0.304 nan 4.420 nan 0.000 0.217 116 P C 0.921 178.179 177.300 -0.071 0.000 1.158 116 P CA 1.757 64.805 63.100 -0.086 0.000 0.887 116 P CB 0.131 31.799 31.700 -0.054 0.000 0.792 117 A N -0.545 122.241 122.820 -0.056 0.000 1.883 117 A HA -0.102 4.218 4.320 -0.000 0.000 0.217 117 A C 2.389 179.950 177.584 -0.040 0.000 1.186 117 A CA 2.207 54.221 52.037 -0.038 0.000 0.624 117 A CB -1.753 17.232 19.000 -0.026 0.000 0.822 117 A HN 0.332 nan 8.150 nan 0.000 0.444 118 G N -1.736 107.032 108.800 -0.054 0.000 3.042 118 G HA2 0.073 4.033 3.960 -0.000 0.000 0.212 118 G HA3 0.073 4.033 3.960 -0.000 0.000 0.212 118 G C 1.376 176.233 174.900 -0.072 0.000 1.166 118 G CA 0.600 45.676 45.100 -0.039 0.000 0.767 118 G HN 0.540 nan 8.290 nan 0.000 0.546 119 R N 1.037 121.453 120.500 -0.141 0.000 2.103 119 R HA -0.107 4.233 4.340 -0.000 0.000 0.242 119 R C -0.432 175.815 176.300 -0.090 0.000 1.142 119 R CA 1.713 57.678 56.100 -0.225 0.000 0.960 119 R CB -0.637 29.511 30.300 -0.255 0.000 0.858 119 R HN 0.268 nan 8.270 nan 0.000 0.439 120 P HA -0.043 nan 4.420 nan 0.000 0.237 120 P C 0.483 177.805 177.300 0.035 0.000 1.178 120 P CA 0.941 64.048 63.100 0.013 0.000 0.766 120 P CB 0.117 31.822 31.700 0.009 0.000 0.876 121 L N -1.485 119.764 121.223 0.043 0.000 2.558 121 L HA 0.070 4.410 4.340 -0.000 0.000 0.225 121 L C 0.931 177.919 176.870 0.197 0.000 1.128 121 L CA -0.056 54.839 54.840 0.091 0.000 0.868 121 L CB -0.185 41.924 42.059 0.083 0.000 1.006 121 L HN -0.108 nan 8.230 nan 0.000 0.454 122 V N -5.141 114.864 119.914 0.151 0.000 2.732 122 V HA 0.363 4.483 4.120 -0.000 0.000 0.310 122 V C 0.461 176.595 176.094 0.067 0.000 1.053 122 V CA -0.730 61.656 62.300 0.144 0.000 0.957 122 V CB 1.862 33.664 31.823 -0.036 0.000 1.018 122 V HN -0.043 nan 8.190 nan 0.000 0.452 123 D N 0.914 121.295 120.400 -0.033 0.000 2.277 123 D HA 0.140 4.780 4.640 -0.000 0.000 0.208 123 D C 0.068 176.320 176.300 -0.080 0.000 0.962 123 D CA 1.448 55.371 54.000 -0.128 0.000 0.865 123 D CB 0.388 40.890 40.800 -0.498 0.000 0.939 123 D HN 0.829 nan 8.370 nan 0.000 0.510 124 D N -1.660 118.700 120.400 -0.067 0.000 2.734 124 D HA 0.156 4.796 4.640 -0.000 0.000 0.224 124 D C -1.457 174.857 176.300 0.022 0.000 1.222 124 D CA -0.622 53.373 54.000 -0.009 0.000 0.761 124 D CB 0.920 41.729 40.800 0.014 0.000 1.569 124 D HN -0.064 nan 8.370 nan 0.000 0.477 125 Y N -0.267 119.960 120.300 -0.123 0.000 2.728 125 Y HA 0.691 5.241 4.550 -0.000 0.000 0.330 125 Y C -0.586 175.225 175.900 -0.149 0.000 1.234 125 Y CA -0.799 57.204 58.100 -0.161 0.000 1.070 125 Y CB 0.350 38.715 38.460 -0.157 0.000 1.300 125 Y HN 0.044 nan 8.280 nan 0.000 0.467 126 V N -0.376 119.447 119.914 -0.151 0.000 2.996 126 V HA 0.238 4.358 4.120 -0.000 0.000 0.235 126 V C -0.188 175.779 176.094 -0.211 0.000 1.205 126 V CA 0.376 62.520 62.300 -0.260 0.000 1.225 126 V CB 0.920 32.593 31.823 -0.251 0.000 0.995 126 V HN 0.558 nan 8.190 nan 0.000 0.484 127 V N 1.066 120.905 119.914 -0.125 0.000 2.555 127 V HA 0.458 4.578 4.120 -0.000 0.000 0.302 127 V C -1.035 175.144 176.094 0.141 0.000 1.038 127 V CA -0.789 61.473 62.300 -0.063 0.000 0.887 127 V CB 1.891 33.582 31.823 -0.219 0.000 0.991 127 V HN 0.310 nan 8.190 nan 0.000 0.434 128 D N 4.401 124.865 120.400 0.107 0.000 2.249 128 D HA 0.424 5.064 4.640 -0.000 0.000 0.246 128 D C -0.748 175.502 176.300 -0.083 0.000 1.114 128 D CA -0.061 53.972 54.000 0.056 0.000 0.854 128 D CB 1.897 42.745 40.800 0.081 0.000 1.132 128 D HN 0.176 nan 8.370 nan 0.000 0.461 129 I N 3.494 123.986 120.570 -0.130 0.000 2.509 129 I HA 0.279 4.449 4.170 -0.000 0.000 0.293 129 I C -2.332 173.697 176.117 -0.147 0.000 1.020 129 I CA -2.486 58.687 61.300 -0.211 0.000 1.088 129 I CB 1.687 39.522 38.000 -0.276 0.000 1.267 129 I HN -0.080 nan 8.210 nan 0.000 0.430 130 P HA 0.145 nan 4.420 nan 0.000 0.272 130 P C 0.508 177.770 177.300 -0.063 0.000 1.230 130 P CA -0.135 62.921 63.100 -0.074 0.000 0.788 130 P CB 0.919 32.589 31.700 -0.051 0.000 0.949 131 Q N 1.827 121.603 119.800 -0.040 0.000 2.124 131 Q HA -0.212 4.128 4.340 -0.000 0.000 0.202 131 Q C 1.025 177.028 176.000 0.005 0.000 0.977 131 Q CA 2.344 58.133 55.803 -0.023 0.000 0.850 131 Q CB -0.802 27.927 28.738 -0.015 0.000 0.901 131 Q HN 0.570 nan 8.270 nan 0.000 0.429 132 D N -1.965 118.440 120.400 0.009 0.000 2.348 132 D HA -0.043 4.597 4.640 -0.000 0.000 0.216 132 D C -0.166 176.167 176.300 0.055 0.000 0.970 132 D CA 0.525 54.543 54.000 0.031 0.000 0.889 132 D CB -0.124 40.687 40.800 0.019 0.000 0.912 132 D HN -0.050 nan 8.370 nan 0.000 0.524 133 T N 0.660 115.234 114.554 0.034 0.000 2.817 133 T HA 0.040 4.390 4.350 -0.000 0.000 0.293 133 T C -0.768 173.984 174.700 0.087 0.000 0.964 133 T CA -0.752 61.378 62.100 0.051 0.000 1.085 133 T CB 0.750 69.608 68.868 -0.017 0.000 0.921 133 T HN 0.223 nan 8.240 nan 0.000 0.502 134 W N 5.758 127.027 121.300 -0.051 0.000 2.331 134 W HA 0.436 5.096 4.660 -0.000 0.000 0.306 134 W C -1.163 175.307 176.519 -0.082 0.000 1.162 134 W CA -1.100 56.206 57.345 -0.066 0.000 1.232 134 W CB 0.335 29.763 29.460 -0.054 0.000 1.235 134 W HN 0.555 nan 8.180 nan 0.000 0.479 135 I N 5.231 125.381 120.570 -0.700 0.000 2.379 135 I HA -0.045 4.125 4.170 -0.000 0.000 0.290 135 I C 0.160 175.850 176.117 -0.712 0.000 1.063 135 I CA 0.131 61.056 61.300 -0.624 0.000 1.351 135 I CB 0.848 38.404 38.000 -0.739 0.000 1.410 135 I HN 0.354 nan 8.210 nan 0.000 0.505 136 E N 6.825 126.795 120.200 -0.385 0.000 2.014 136 E HA 0.126 4.476 4.350 -0.000 0.000 0.275 136 E C -0.579 175.752 176.600 -0.449 0.000 0.997 136 E CA -0.472 55.756 56.400 -0.286 0.000 0.804 136 E CB 0.443 30.078 29.700 -0.109 0.000 1.090 136 E HN 0.313 nan 8.360 nan 0.000 0.401 137 Q N 4.285 123.723 119.800 -0.603 0.000 2.394 137 Q HA 0.123 4.463 4.340 -0.000 0.000 0.248 137 Q C -1.702 173.688 176.000 -1.016 0.000 0.992 137 Q CA -1.778 53.432 55.803 -0.987 0.000 0.888 137 Q CB 0.429 28.254 28.738 -1.521 0.000 1.257 137 Q HN 0.403 nan 8.270 nan 0.000 0.462 138 P HA -0.153 nan 4.420 nan 0.000 0.215 138 P C 0.866 177.664 177.300 -0.836 0.000 1.153 138 P CA 1.464 63.852 63.100 -1.187 0.000 0.853 138 P CB -0.176 30.320 31.700 -2.007 0.000 0.788 139 W N -0.454 120.542 121.300 -0.507 0.000 2.611 139 W HA 0.027 4.687 4.660 -0.000 0.000 0.251 139 W C 0.592 177.114 176.519 0.005 0.000 1.265 139 W CA 0.646 57.947 57.345 -0.075 0.000 1.295 139 W CB -1.618 27.864 29.460 0.036 0.000 1.129 139 W HN -0.107 nan 8.180 nan 0.000 0.630 140 D N 0.163 120.510 120.400 -0.088 0.000 2.349 140 D HA 0.121 4.761 4.640 -0.000 0.000 0.214 140 D C 0.931 177.228 176.300 -0.006 0.000 1.063 140 D CA 0.546 54.559 54.000 0.021 0.000 0.847 140 D CB 0.026 40.816 40.800 -0.016 0.000 0.933 140 D HN 0.228 nan 8.370 nan 0.000 0.513 141 M N -0.615 118.949 119.600 -0.059 0.000 2.872 141 M HA 0.617 5.097 4.480 -0.000 0.000 0.290 141 M C 0.252 176.586 176.300 0.056 0.000 1.180 141 M CA -0.719 54.564 55.300 -0.028 0.000 0.839 141 M CB 2.545 35.083 32.600 -0.104 0.000 1.667 141 M HN -0.127 nan 8.290 nan 0.000 0.512 142 G N -0.110 108.725 108.800 0.058 0.000 2.579 142 G HA2 0.488 4.448 3.960 -0.000 0.000 0.292 142 G HA3 0.488 4.448 3.960 -0.000 0.000 0.292 142 G C -1.542 173.402 174.900 0.074 0.000 1.484 142 G CA -0.816 44.344 45.100 0.100 0.000 0.813 142 G HN 0.720 nan 8.290 nan 0.000 0.515 143 V N -0.361 119.605 119.914 0.086 0.000 2.372 143 V HA 0.709 4.829 4.120 -0.000 0.000 0.261 143 V C 0.600 176.735 176.094 0.067 0.000 1.055 143 V CA -0.388 61.951 62.300 0.065 0.000 0.930 143 V CB -0.095 31.768 31.823 0.067 0.000 1.031 143 V HN 1.501 nan 8.190 nan 0.000 0.479 144 V N 2.018 121.968 119.914 0.060 0.000 3.141 144 V HA 0.704 4.824 4.120 -0.000 0.000 0.312 144 V C -0.279 175.877 176.094 0.103 0.000 1.157 144 V CA -1.185 61.170 62.300 0.091 0.000 1.041 144 V CB 1.872 33.748 31.823 0.088 0.000 1.071 144 V HN 0.751 nan 8.190 nan 0.000 0.441 145 F N 1.868 121.826 119.950 0.013 0.000 2.578 145 F HA 0.561 5.088 4.527 -0.000 0.000 0.376 145 F C -0.129 175.675 175.800 0.006 0.000 1.085 145 F CA 0.317 58.322 58.000 0.009 0.000 1.260 145 F CB 0.651 39.656 39.000 0.008 0.000 1.095 145 F HN 0.407 nan 8.300 nan 0.000 0.573 146 V N 7.977 127.398 119.914 -0.822 0.000 2.443 146 V HA 0.302 4.422 4.120 -0.000 0.000 0.293 146 V C -2.038 173.521 176.094 -0.891 0.000 1.021 146 V CA -1.739 60.201 62.300 -0.601 0.000 0.848 146 V CB 1.364 33.007 31.823 -0.301 0.000 0.998 146 V HN 0.689 nan 8.190 nan 0.000 0.424 147 P HA 0.223 nan 4.420 nan 0.000 0.266 147 P C -2.468 174.716 177.300 -0.193 0.000 1.195 147 P CA -0.592 62.335 63.100 -0.289 0.000 0.768 147 P CB -0.130 31.560 31.700 -0.017 0.000 0.838 148 P HA 0.133 nan 4.420 nan 0.000 0.269 148 P C 0.827 178.101 177.300 -0.043 0.000 1.215 148 P CA -0.014 63.047 63.100 -0.064 0.000 0.780 148 P CB 0.323 32.014 31.700 -0.014 0.000 0.898 149 I N -0.314 120.232 120.570 -0.041 0.000 3.010 149 I HA -0.128 4.042 4.170 -0.000 0.000 0.271 149 I C 0.704 176.812 176.117 -0.015 0.000 1.293 149 I CA 1.100 62.382 61.300 -0.029 0.000 1.452 149 I CB -0.436 37.546 38.000 -0.029 0.000 1.082 149 I HN 0.396 nan 8.210 nan 0.000 0.484 150 S N -1.053 114.642 115.700 -0.009 0.000 2.565 150 S HA 0.559 5.029 4.470 -0.000 0.000 0.269 150 S C -0.189 174.416 174.600 0.009 0.000 1.153 150 S CA -0.560 57.640 58.200 -0.000 0.000 0.835 150 S CB 1.507 64.706 63.200 -0.001 0.000 1.122 150 S HN 0.053 nan 8.310 nan 0.000 0.462 151 G N 0.303 109.111 108.800 0.013 0.000 4.464 151 G HA2 0.567 4.527 3.960 -0.000 0.000 0.297 151 G HA3 0.567 4.527 3.960 -0.000 0.000 0.297 151 G C 0.319 175.228 174.900 0.016 0.000 1.342 151 G CA -0.114 44.998 45.100 0.019 0.000 1.335 151 G HN 1.042 nan 8.290 nan 0.000 0.609 152 R N 0.000 120.508 120.500 0.013 0.000 2.786 152 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 152 R CA 0.000 56.107 56.100 0.011 0.000 0.921 152 R CB 0.000 30.305 30.300 0.008 0.000 0.687 152 R HN 0.000 nan 8.270 nan 0.000 0.535