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 3it4_1_C DATA FIRST_RESID 7 DATA SEQUENCE TTRLLRAQGV TAPAGFRAAG VAAGIKASGA LDLALVFNEG PDYAAAGVFT DATA SEQUENCE RNQVKAAPVL WTQQVLTTGR LRAVILNSGG ANACTGPAGF ADTHATAEAV DATA SEQUENCE AAALSDWGTE TGAIEVAVCS TGLIGDRLPM DKLLAGVAHV VHEMHGGLVG DATA SEQUENCE GDEAAHAIMT TDNVPKQVAL HHHDNWTVGG MAKGAGMLAP SLA 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 7 T HA 0.000 nan 4.350 nan 0.000 0.228 7 T C 0.000 174.682 174.700 -0.031 0.000 1.109 7 T CA 0.000 62.072 62.100 -0.047 0.000 1.349 7 T CB 0.000 68.823 68.868 -0.076 0.000 0.612 8 T N 3.232 117.765 114.554 -0.035 0.000 2.916 8 T HA 0.542 4.975 4.350 0.138 0.000 0.303 8 T C -0.143 174.518 174.700 -0.066 0.000 1.025 8 T CA 0.226 62.250 62.100 -0.126 0.000 1.142 8 T CB 0.468 69.198 68.868 -0.231 0.000 0.947 8 T HN 0.383 nan 8.240 nan 0.000 0.544 9 R N 2.144 122.621 120.500 -0.037 0.000 2.476 9 R HA 0.469 4.892 4.340 0.138 0.000 0.305 9 R C -1.219 175.094 176.300 0.021 0.000 0.965 9 R CA -0.953 55.149 56.100 0.004 0.000 0.867 9 R CB 1.496 31.811 30.300 0.026 0.000 1.176 9 R HN 0.352 nan 8.270 nan 0.000 0.447 10 L N 5.006 126.229 121.223 0.001 0.000 2.265 10 L HA 0.472 4.895 4.340 0.138 0.000 0.289 10 L C -1.457 175.421 176.870 0.013 0.000 1.033 10 L CA -0.103 54.735 54.840 -0.005 0.000 0.814 10 L CB 0.780 42.828 42.059 -0.018 0.000 1.203 10 L HN 0.540 nan 8.230 nan 0.000 0.423 11 L N 5.669 126.910 121.223 0.029 0.000 2.381 11 L HA 0.583 5.006 4.340 0.138 0.000 0.274 11 L C 0.222 177.104 176.870 0.020 0.000 0.988 11 L CA -0.766 54.096 54.840 0.037 0.000 0.824 11 L CB 1.908 44.016 42.059 0.081 0.000 1.263 11 L HN 0.604 nan 8.230 nan 0.000 0.410 12 R N 1.948 122.454 120.500 0.010 0.000 2.747 12 R HA 0.486 4.909 4.340 0.138 0.000 0.278 12 R C 0.927 177.235 176.300 0.013 0.000 1.153 12 R CA 0.348 56.450 56.100 0.003 0.000 1.206 12 R CB 0.305 30.604 30.300 -0.002 0.000 1.161 12 R HN 0.863 nan 8.270 nan 0.000 0.589 13 A N 0.111 122.937 122.820 0.009 0.000 2.847 13 A HA -0.240 4.162 4.320 0.138 0.000 0.263 13 A C -0.208 177.394 177.584 0.029 0.000 1.391 13 A CA 1.442 53.491 52.037 0.020 0.000 0.866 13 A CB -1.579 17.436 19.000 0.025 0.000 1.057 13 A HN 0.669 nan 8.150 nan 0.000 0.673 14 Q N -2.227 117.587 119.800 0.023 0.000 2.421 14 Q HA 0.617 5.040 4.340 0.138 0.000 0.280 14 Q C 0.479 176.476 176.000 -0.006 0.000 1.085 14 Q CA -0.221 55.599 55.803 0.029 0.000 0.807 14 Q CB 2.341 31.121 28.738 0.071 0.000 1.405 14 Q HN 0.862 nan 8.270 nan 0.000 0.419 15 G N -0.532 108.257 108.800 -0.018 0.000 3.265 15 G HA2 0.333 4.376 3.960 0.138 0.000 0.171 15 G HA3 0.333 4.376 3.960 0.138 0.000 0.171 15 G C 0.617 175.466 174.900 -0.084 0.000 1.110 15 G CA 0.110 45.179 45.100 -0.052 0.000 0.855 15 G HN 0.494 nan 8.290 nan 0.000 0.658 16 V N -0.240 119.615 119.914 -0.099 0.000 2.626 16 V HA 0.011 4.214 4.120 0.138 0.000 0.252 16 V C 2.352 178.365 176.094 -0.136 0.000 1.067 16 V CA 2.565 64.764 62.300 -0.168 0.000 1.081 16 V CB -1.243 30.486 31.823 -0.156 0.000 0.686 16 V HN 0.791 nan 8.190 nan 0.000 0.468 17 T N -2.982 111.552 114.554 -0.033 0.000 3.107 17 T HA 0.464 4.897 4.350 0.138 0.000 0.249 17 T C 1.755 176.497 174.700 0.070 0.000 1.096 17 T CA 0.659 62.790 62.100 0.051 0.000 1.012 17 T CB 0.377 69.264 68.868 0.031 0.000 0.977 17 T HN 0.665 nan 8.240 nan 0.000 0.527 18 A N 2.725 125.562 122.820 0.029 0.000 1.883 18 A HA 0.152 4.555 4.320 0.138 0.000 0.217 18 A C -1.139 176.506 177.584 0.100 0.000 1.186 18 A CA 0.472 52.549 52.037 0.067 0.000 0.624 18 A CB -1.636 17.362 19.000 -0.003 0.000 0.822 18 A HN 0.506 nan 8.150 nan 0.000 0.444 19 P HA 0.400 nan 4.420 nan 0.000 0.274 19 P C -0.317 177.135 177.300 0.253 0.000 1.231 19 P CA -0.031 63.165 63.100 0.161 0.000 0.790 19 P CB 0.661 32.461 31.700 0.166 0.000 0.951 20 A N 1.706 124.649 122.820 0.205 0.000 2.483 20 A HA 0.444 4.847 4.320 0.138 0.000 0.238 20 A C 1.359 179.009 177.584 0.110 0.000 1.070 20 A CA 0.694 52.822 52.037 0.152 0.000 0.770 20 A CB -1.290 17.768 19.000 0.096 0.000 1.008 20 A HN 0.904 nan 8.150 nan 0.000 0.497 21 G N -0.372 108.416 108.800 -0.019 0.000 2.141 21 G HA2 -0.155 3.887 3.960 0.138 0.000 0.231 21 G HA3 -0.155 3.887 3.960 0.138 0.000 0.231 21 G C -0.254 174.262 174.900 -0.640 0.000 0.984 21 G CA 0.228 45.147 45.100 -0.302 0.000 0.660 21 G HN 0.761 nan 8.290 nan 0.000 0.525 22 F N 0.409 120.368 119.950 0.016 0.000 2.540 22 F HA 0.748 5.356 4.527 0.135 0.000 0.317 22 F C 0.676 176.521 175.800 0.075 0.000 1.104 22 F CA -0.890 57.125 58.000 0.024 0.000 0.913 22 F CB 1.681 40.680 39.000 -0.001 0.000 1.170 22 F HN -0.035 nan 8.300 nan 0.000 0.450 23 R N 1.657 122.339 120.500 0.302 0.000 2.832 23 R HA 0.963 5.386 4.340 0.138 0.000 0.271 23 R C -1.153 175.231 176.300 0.139 0.000 0.996 23 R CA -1.308 54.912 56.100 0.200 0.000 0.977 23 R CB 2.253 32.683 30.300 0.216 0.000 1.168 23 R HN 0.748 nan 8.270 nan 0.000 0.482 24 A N 0.565 123.377 122.820 -0.014 0.000 2.606 24 A HA 0.881 5.284 4.320 0.138 0.000 0.293 24 A C -1.733 175.780 177.584 -0.118 0.000 1.082 24 A CA -0.412 51.599 52.037 -0.044 0.000 0.685 24 A CB 2.101 21.081 19.000 -0.033 0.000 1.284 24 A HN 0.790 nan 8.150 nan 0.000 0.408 25 A N -0.574 122.199 122.820 -0.079 0.000 2.599 25 A HA 0.943 5.346 4.320 0.138 0.000 0.290 25 A C -0.301 177.250 177.584 -0.056 0.000 1.101 25 A CA -0.125 51.869 52.037 -0.072 0.000 0.674 25 A CB 1.175 20.130 19.000 -0.075 0.000 1.277 25 A HN 2.402 nan 8.150 nan 0.000 0.419 26 G N -0.681 108.090 108.800 -0.049 0.000 2.638 26 G HA2 0.761 4.804 3.960 0.138 0.000 0.302 26 G HA3 0.761 4.804 3.960 0.138 0.000 0.302 26 G C -0.808 174.051 174.900 -0.068 0.000 1.365 26 G CA 0.084 45.160 45.100 -0.039 0.000 0.987 26 G HN 2.008 nan 8.290 nan 0.000 0.495 27 V N -1.098 118.774 119.914 -0.070 0.000 3.040 27 V HA 0.938 5.141 4.120 0.138 0.000 0.312 27 V C 0.157 176.255 176.094 0.007 0.000 1.115 27 V CA -1.150 61.107 62.300 -0.071 0.000 0.998 27 V CB 1.629 33.341 31.823 -0.186 0.000 1.042 27 V HN 1.546 nan 8.190 nan 0.000 0.433 28 A N 1.562 124.410 122.820 0.047 0.000 2.279 28 A HA 0.813 5.216 4.320 0.138 0.000 0.306 28 A C 0.824 178.454 177.584 0.076 0.000 1.300 28 A CA 0.065 52.133 52.037 0.053 0.000 0.925 28 A CB 0.684 19.712 19.000 0.047 0.000 1.152 28 A HN 2.036 nan 8.150 nan 0.000 0.544 29 A N 2.085 124.938 122.820 0.055 0.000 2.390 29 A HA 0.494 4.897 4.320 0.138 0.000 0.232 29 A C 1.525 179.128 177.584 0.031 0.000 1.233 29 A CA 0.817 52.886 52.037 0.054 0.000 0.907 29 A CB -0.418 18.608 19.000 0.043 0.000 0.967 29 A HN 2.435 nan 8.150 nan 0.000 0.512 30 G N -0.180 108.635 108.800 0.026 0.000 2.143 30 G HA2 -0.290 3.753 3.960 0.138 0.000 0.249 30 G HA3 -0.290 3.753 3.960 0.138 0.000 0.249 30 G C 0.843 175.750 174.900 0.012 0.000 0.981 30 G CA 0.512 45.622 45.100 0.017 0.000 0.665 30 G HN 0.431 nan 8.290 nan 0.000 0.528 31 I N -0.082 120.496 120.570 0.013 0.000 2.226 31 I HA -0.014 4.239 4.170 0.138 0.000 0.245 31 I C 1.720 177.843 176.117 0.010 0.000 1.100 31 I CA 1.326 62.632 61.300 0.009 0.000 1.374 31 I CB -0.153 37.852 38.000 0.008 0.000 1.057 31 I HN 0.121 nan 8.210 nan 0.000 0.413 32 K N 0.928 121.336 120.400 0.013 0.000 2.234 32 K HA 0.341 4.744 4.320 0.138 0.000 0.282 32 K C 0.976 177.584 176.600 0.012 0.000 1.039 32 K CA 0.023 56.318 56.287 0.013 0.000 0.928 32 K CB 1.445 33.955 32.500 0.016 0.000 1.039 32 K HN 0.065 nan 8.250 nan 0.000 0.470 33 A N 1.995 124.821 122.820 0.010 0.000 1.972 33 A HA -0.172 4.231 4.320 0.138 0.000 0.219 33 A C 2.043 179.633 177.584 0.010 0.000 1.169 33 A CA 2.021 54.063 52.037 0.009 0.000 0.635 33 A CB -0.577 18.428 19.000 0.008 0.000 0.810 33 A HN 0.810 nan 8.150 nan 0.000 0.446 34 S N -1.485 114.222 115.700 0.012 0.000 2.442 34 S HA 0.225 4.778 4.470 0.138 0.000 0.236 34 S C 1.621 176.230 174.600 0.013 0.000 1.007 34 S CA 1.409 59.616 58.200 0.013 0.000 0.965 34 S CB -0.668 62.541 63.200 0.015 0.000 0.773 34 S HN 2.005 nan 8.310 nan 0.000 0.504 35 G N 0.596 109.405 108.800 0.015 0.000 2.157 35 G HA2 -0.085 3.958 3.960 0.138 0.000 0.248 35 G HA3 -0.085 3.958 3.960 0.138 0.000 0.248 35 G C 0.272 175.184 174.900 0.020 0.000 0.979 35 G CA 0.134 45.244 45.100 0.017 0.000 0.650 35 G HN 1.294 nan 8.290 nan 0.000 0.529 36 A N -0.090 122.743 122.820 0.022 0.000 2.346 36 A HA 0.717 5.120 4.320 0.138 0.000 0.252 36 A C 0.970 178.571 177.584 0.029 0.000 1.089 36 A CA -0.215 51.837 52.037 0.026 0.000 0.797 36 A CB 0.309 19.328 19.000 0.033 0.000 1.047 36 A HN 0.924 nan 8.150 nan 0.000 0.494 37 L N 0.636 121.878 121.223 0.032 0.000 2.525 37 L HA 0.117 4.540 4.340 0.138 0.000 0.278 37 L C 0.279 177.169 176.870 0.034 0.000 1.218 37 L CA 0.547 55.406 54.840 0.032 0.000 0.878 37 L CB 0.236 42.317 42.059 0.037 0.000 1.127 37 L HN 0.997 nan 8.230 nan 0.000 0.492 38 D N 1.320 121.735 120.400 0.025 0.000 2.475 38 D HA 0.163 4.886 4.640 0.138 0.000 0.306 38 D C -0.492 175.816 176.300 0.013 0.000 1.304 38 D CA -0.268 53.744 54.000 0.021 0.000 0.862 38 D CB 0.188 41.000 40.800 0.020 0.000 1.306 38 D HN 0.176 nan 8.370 nan 0.000 0.494 39 L N 1.320 122.548 121.223 0.007 0.000 2.439 39 L HA 0.827 5.250 4.340 0.138 0.000 0.270 39 L C -1.519 175.344 176.870 -0.013 0.000 0.972 39 L CA -0.697 54.141 54.840 -0.003 0.000 0.836 39 L CB 1.780 43.837 42.059 -0.004 0.000 1.255 39 L HN 0.176 nan 8.230 nan 0.000 0.404 40 A N 4.460 127.274 122.820 -0.009 0.000 2.355 40 A HA 0.870 5.273 4.320 0.138 0.000 0.324 40 A C -1.740 175.836 177.584 -0.014 0.000 1.117 40 A CA -0.533 51.496 52.037 -0.013 0.000 0.785 40 A CB 1.552 20.551 19.000 -0.002 0.000 1.254 40 A HN 0.724 nan 8.150 nan 0.000 0.453 41 L N 2.151 123.362 121.223 -0.020 0.000 2.410 41 L HA 0.743 5.166 4.340 0.138 0.000 0.270 41 L C -1.370 175.516 176.870 0.026 0.000 0.983 41 L CA -0.343 54.493 54.840 -0.006 0.000 0.822 41 L CB 2.199 44.227 42.059 -0.051 0.000 1.285 41 L HN 0.441 nan 8.230 nan 0.000 0.409 42 V N 5.157 125.117 119.914 0.077 0.000 2.487 42 V HA 0.510 4.713 4.120 0.138 0.000 0.298 42 V C -1.041 175.200 176.094 0.244 0.000 1.028 42 V CA -0.472 61.909 62.300 0.135 0.000 0.860 42 V CB 1.515 33.390 31.823 0.087 0.000 0.991 42 V HN 0.639 nan 8.190 nan 0.000 0.427 43 F N 4.803 124.819 119.950 0.110 0.000 2.518 43 F HA 0.598 5.206 4.527 0.135 0.000 0.323 43 F C -0.261 175.610 175.800 0.118 0.000 1.129 43 F CA -0.629 57.418 58.000 0.078 0.000 0.920 43 F CB 1.638 40.605 39.000 -0.055 0.000 1.160 43 F HN 0.488 nan 8.300 nan 0.000 0.440 44 N N 4.508 122.874 118.700 -0.556 0.000 2.419 44 N HA 0.149 4.972 4.740 0.138 0.000 0.264 44 N C 0.223 175.134 175.510 -0.997 0.000 1.031 44 N CA 0.075 52.671 53.050 -0.756 0.000 0.951 44 N CB 1.113 39.395 38.487 -0.342 0.000 1.101 44 N HN 0.831 nan 8.380 nan 0.000 0.488 45 E N 1.850 121.595 120.200 -0.758 0.000 2.478 45 E HA 0.179 4.612 4.350 0.138 0.000 0.194 45 E C 0.782 177.230 176.600 -0.252 0.000 1.045 45 E CA 0.139 56.320 56.400 -0.366 0.000 0.868 45 E CB 0.070 29.705 29.700 -0.109 0.000 0.885 45 E HN 0.869 nan 8.360 nan 0.000 0.505 46 G N 1.675 110.156 108.800 -0.532 0.000 2.660 46 G HA2 -0.204 3.838 3.960 0.138 0.000 0.247 46 G HA3 -0.204 3.838 3.960 0.138 0.000 0.247 46 G C -1.998 172.641 174.900 -0.434 0.000 1.328 46 G CA -0.303 44.375 45.100 -0.703 0.000 0.884 46 G HN 0.037 nan 8.290 nan 0.000 0.531 47 P HA 0.173 nan 4.420 nan 0.000 0.231 47 P C -0.037 176.984 177.300 -0.464 0.000 1.168 47 P CA 1.046 63.971 63.100 -0.292 0.000 0.779 47 P CB 0.140 31.755 31.700 -0.143 0.000 0.844 48 D N -0.658 119.391 120.400 -0.585 0.000 2.272 48 D HA 0.245 4.968 4.640 0.138 0.000 0.247 48 D C -0.153 175.621 176.300 -0.876 0.000 0.990 48 D CA -0.377 53.323 54.000 -0.500 0.000 0.931 48 D CB 0.874 41.525 40.800 -0.249 0.000 1.195 48 D HN 0.036 nan 8.370 nan 0.000 0.477 49 Y N -0.547 119.715 120.300 -0.063 0.000 2.738 49 Y HA 0.379 5.013 4.550 0.140 0.000 0.249 49 Y C 0.591 176.479 175.900 -0.021 0.000 1.153 49 Y CA -0.727 57.340 58.100 -0.055 0.000 1.165 49 Y CB 0.260 38.686 38.460 -0.057 0.000 1.235 49 Y HN 0.373 nan 8.280 nan 0.000 0.559 50 A N 1.486 124.334 122.820 0.046 0.000 2.531 50 A HA 0.571 4.974 4.320 0.138 0.000 0.236 50 A C 0.423 178.037 177.584 0.049 0.000 1.062 50 A CA 0.794 52.852 52.037 0.035 0.000 0.760 50 A CB -0.163 18.833 19.000 -0.007 0.000 0.995 50 A HN 0.454 nan 8.150 nan 0.000 0.501 51 A N 0.948 123.793 122.820 0.043 0.000 2.549 51 A HA 0.869 5.272 4.320 0.138 0.000 0.297 51 A C -0.328 177.269 177.584 0.022 0.000 1.061 51 A CA 0.082 52.144 52.037 0.041 0.000 0.690 51 A CB 1.277 20.317 19.000 0.066 0.000 1.287 51 A HN 2.528 nan 8.150 nan 0.000 0.402 52 A N -0.039 122.785 122.820 0.005 0.000 2.527 52 A HA 1.004 5.407 4.320 0.138 0.000 0.293 52 A C -0.155 177.405 177.584 -0.040 0.000 1.117 52 A CA -0.224 51.809 52.037 -0.006 0.000 0.723 52 A CB 1.797 20.783 19.000 -0.023 0.000 1.313 52 A HN 2.427 nan 8.150 nan 0.000 0.411 53 G N -0.793 107.970 108.800 -0.062 0.000 2.742 53 G HA2 0.724 4.767 3.960 0.138 0.000 0.296 53 G HA3 0.724 4.767 3.960 0.138 0.000 0.296 53 G C -1.055 173.613 174.900 -0.387 0.000 1.436 53 G CA 0.168 45.110 45.100 -0.263 0.000 0.928 53 G HN 1.997 nan 8.290 nan 0.000 0.520 54 V N -1.295 118.207 119.914 -0.687 0.000 2.962 54 V HA 0.977 5.179 4.120 0.138 0.000 0.313 54 V C -1.147 174.432 176.094 -0.859 0.000 1.099 54 V CA -1.353 60.631 62.300 -0.527 0.000 0.971 54 V CB 1.615 33.317 31.823 -0.202 0.000 1.028 54 V HN 0.634 nan 8.190 nan 0.000 0.430 55 F N -0.364 119.590 119.950 0.007 0.000 2.629 55 F HA 0.672 5.301 4.527 0.170 0.000 0.316 55 F C 0.628 176.435 175.800 0.012 0.000 1.081 55 F CA -0.710 57.298 58.000 0.013 0.000 0.954 55 F CB 1.972 40.983 39.000 0.019 0.000 1.337 55 F HN 0.746 nan 8.300 nan 0.000 0.474 56 T N 0.630 115.313 114.554 0.214 0.000 2.946 56 T HA 0.042 4.475 4.350 0.138 0.000 0.312 56 T C 1.107 175.874 174.700 0.111 0.000 1.066 56 T CA 0.333 62.507 62.100 0.123 0.000 1.138 56 T CB 0.340 69.267 68.868 0.099 0.000 1.014 56 T HN 0.640 nan 8.240 nan 0.000 0.544 57 R N 2.726 123.269 120.500 0.072 0.000 2.310 57 R HA 0.114 4.537 4.340 0.138 0.000 0.202 57 R C 0.832 177.156 176.300 0.040 0.000 0.933 57 R CA -0.309 55.823 56.100 0.053 0.000 1.054 57 R CB 0.019 30.343 30.300 0.039 0.000 0.985 57 R HN 0.538 nan 8.270 nan 0.000 0.489 58 N N 2.005 120.730 118.700 0.042 0.000 2.359 58 N HA -0.118 4.705 4.740 0.138 0.000 0.261 58 N C 0.454 175.981 175.510 0.028 0.000 1.267 58 N CA 0.708 53.779 53.050 0.033 0.000 0.864 58 N CB 0.882 39.391 38.487 0.037 0.000 1.063 58 N HN 0.258 nan 8.380 nan 0.000 0.474 59 Q N 1.318 121.130 119.800 0.019 0.000 2.369 59 Q HA 0.012 4.435 4.340 0.138 0.000 0.206 59 Q C 0.008 176.015 176.000 0.012 0.000 0.963 59 Q CA 0.639 56.450 55.803 0.013 0.000 0.894 59 Q CB 0.397 29.140 28.738 0.008 0.000 0.965 59 Q HN 0.394 nan 8.270 nan 0.000 0.475 60 V N 2.497 122.421 119.914 0.018 0.000 2.356 60 V HA 0.122 4.325 4.120 0.138 0.000 0.258 60 V C -0.170 175.942 176.094 0.030 0.000 1.065 60 V CA 0.075 62.388 62.300 0.021 0.000 0.935 60 V CB 0.532 32.368 31.823 0.021 0.000 1.061 60 V HN 0.086 nan 8.190 nan 0.000 0.484 61 K N 3.505 123.923 120.400 0.031 0.000 2.221 61 K HA 0.760 5.163 4.320 0.138 0.000 0.258 61 K C 0.136 176.771 176.600 0.059 0.000 0.944 61 K CA -0.460 55.854 56.287 0.045 0.000 0.823 61 K CB 2.157 34.676 32.500 0.031 0.000 1.113 61 K HN 0.716 nan 8.250 nan 0.000 0.431 62 A N 2.013 124.877 122.820 0.074 0.000 2.483 62 A HA 0.317 4.720 4.320 0.138 0.000 0.238 62 A C 1.423 179.085 177.584 0.131 0.000 1.070 62 A CA 0.607 52.698 52.037 0.090 0.000 0.770 62 A CB 0.167 19.216 19.000 0.081 0.000 1.008 62 A HN 0.958 nan 8.150 nan 0.000 0.497 63 A N 3.390 126.308 122.820 0.163 0.000 1.916 63 A HA -0.220 4.183 4.320 0.138 0.000 0.224 63 A C 0.194 177.916 177.584 0.230 0.000 1.366 63 A CA 2.452 54.647 52.037 0.263 0.000 0.692 63 A CB -1.977 17.139 19.000 0.194 0.000 0.841 63 A HN 0.722 nan 8.150 nan 0.000 0.480 64 P HA -0.072 nan 4.420 nan 0.000 0.218 64 P C 1.627 179.046 177.300 0.197 0.000 1.149 64 P CA 1.586 64.770 63.100 0.141 0.000 0.817 64 P CB -0.319 31.436 31.700 0.091 0.000 0.785 65 V N 0.534 120.540 119.914 0.153 0.000 2.295 65 V HA -0.228 3.975 4.120 0.138 0.000 0.246 65 V C 2.825 178.883 176.094 -0.060 0.000 1.049 65 V CA 1.657 63.998 62.300 0.070 0.000 1.024 65 V CB -1.309 30.568 31.823 0.089 0.000 0.648 65 V HN 0.010 nan 8.190 nan 0.000 0.447 66 L N -0.943 120.333 121.223 0.088 0.000 2.046 66 L HA -0.204 4.218 4.340 0.138 0.000 0.208 66 L C 2.432 179.424 176.870 0.202 0.000 1.077 66 L CA 1.980 56.879 54.840 0.098 0.000 0.747 66 L CB -0.602 41.562 42.059 0.174 0.000 0.896 66 L HN 0.581 nan 8.230 nan 0.000 0.432 67 W N 1.194 122.610 121.300 0.193 0.000 2.354 67 W HA -0.210 4.618 4.660 0.280 0.000 0.315 67 W C 2.154 178.654 176.519 -0.032 0.000 1.206 67 W CA 2.103 59.494 57.345 0.076 0.000 1.290 67 W CB -0.415 28.945 29.460 -0.167 0.000 1.152 67 W HN 0.093 nan 8.180 nan 0.000 0.489 68 T N 1.457 116.039 114.554 0.046 0.000 2.821 68 T HA -0.220 4.213 4.350 0.138 0.000 0.267 68 T C 1.807 176.345 174.700 -0.270 0.000 1.046 68 T CA 1.682 63.768 62.100 -0.025 0.000 1.139 68 T CB -0.412 68.621 68.868 0.276 0.000 0.871 68 T HN 0.262 nan 8.240 nan 0.000 0.454 69 Q N 0.823 120.237 119.800 -0.644 0.000 2.112 69 Q HA -0.212 4.211 4.340 0.138 0.000 0.206 69 Q C 2.548 178.352 176.000 -0.326 0.000 0.987 69 Q CA 1.556 56.939 55.803 -0.700 0.000 0.858 69 Q CB -0.207 28.111 28.738 -0.699 0.000 0.905 69 Q HN 0.658 nan 8.270 nan 0.000 0.420 70 Q N -0.346 119.266 119.800 -0.313 0.000 2.050 70 Q HA -0.130 4.293 4.340 0.138 0.000 0.202 70 Q C 2.253 178.064 176.000 -0.317 0.000 0.980 70 Q CA 1.454 57.082 55.803 -0.292 0.000 0.840 70 Q CB -0.125 28.420 28.738 -0.320 0.000 0.898 70 Q HN 0.187 nan 8.270 nan 0.000 0.424 71 V N 1.244 120.893 119.914 -0.442 0.000 2.392 71 V HA -0.227 3.976 4.120 0.138 0.000 0.249 71 V C 2.080 178.093 176.094 -0.136 0.000 1.059 71 V CA 1.233 63.328 62.300 -0.341 0.000 1.051 71 V CB -0.377 31.218 31.823 -0.381 0.000 0.658 71 V HN 0.416 nan 8.190 nan 0.000 0.455 72 L N 0.981 122.167 121.223 -0.061 0.000 2.456 72 L HA -0.102 4.321 4.340 0.138 0.000 0.224 72 L C 2.720 179.595 176.870 0.008 0.000 1.148 72 L CA 2.330 57.191 54.840 0.035 0.000 0.825 72 L CB -1.654 40.511 42.059 0.177 0.000 0.937 72 L HN 0.682 nan 8.230 nan 0.000 0.450 73 T N -4.208 110.323 114.554 -0.039 0.000 2.977 73 T HA -0.152 4.281 4.350 0.138 0.000 0.271 73 T C 1.760 176.441 174.700 -0.030 0.000 1.105 73 T CA 1.480 63.559 62.100 -0.035 0.000 1.116 73 T CB -0.561 68.270 68.868 -0.060 0.000 0.878 73 T HN 0.450 nan 8.240 nan 0.000 0.509 74 T N -1.944 112.589 114.554 -0.036 0.000 3.043 74 T HA 0.340 4.773 4.350 0.138 0.000 0.263 74 T C 2.017 176.714 174.700 -0.004 0.000 1.094 74 T CA 0.756 62.841 62.100 -0.025 0.000 1.127 74 T CB -0.858 67.990 68.868 -0.034 0.000 0.905 74 T HN 1.024 nan 8.240 nan 0.000 0.490 75 G N 1.317 110.121 108.800 0.007 0.000 2.179 75 G HA2 -0.295 3.748 3.960 0.138 0.000 0.257 75 G HA3 -0.295 3.748 3.960 0.138 0.000 0.257 75 G C 0.035 174.955 174.900 0.035 0.000 1.010 75 G CA 0.317 45.428 45.100 0.020 0.000 0.736 75 G HN 0.884 nan 8.290 nan 0.000 0.513 76 R N -0.717 119.806 120.500 0.038 0.000 2.532 76 R HA 0.779 5.202 4.340 0.138 0.000 0.297 76 R C -0.793 175.547 176.300 0.067 0.000 0.984 76 R CA -0.809 55.328 56.100 0.063 0.000 0.884 76 R CB 0.983 31.307 30.300 0.040 0.000 1.182 76 R HN 0.164 nan 8.270 nan 0.000 0.442 77 L N 4.039 125.328 121.223 0.110 0.000 2.431 77 L HA 0.499 4.922 4.340 0.138 0.000 0.266 77 L C 0.539 177.487 176.870 0.131 0.000 0.978 77 L CA -0.809 54.095 54.840 0.106 0.000 0.822 77 L CB 2.219 44.348 42.059 0.118 0.000 1.310 77 L HN 0.650 nan 8.230 nan 0.000 0.409 78 R N 2.174 122.711 120.500 0.062 0.000 2.156 78 R HA 0.453 4.876 4.340 0.138 0.000 0.207 78 R C -0.021 176.321 176.300 0.071 0.000 1.040 78 R CA 1.055 57.169 56.100 0.024 0.000 1.013 78 R CB 0.560 30.839 30.300 -0.034 0.000 0.931 78 R HN 0.719 nan 8.270 nan 0.000 0.465 79 A N -0.728 122.174 122.820 0.137 0.000 2.606 79 A HA 0.625 5.028 4.320 0.138 0.000 0.293 79 A C -1.705 175.969 177.584 0.150 0.000 1.082 79 A CA -0.718 51.428 52.037 0.181 0.000 0.685 79 A CB 1.892 21.029 19.000 0.228 0.000 1.284 79 A HN -0.043 nan 8.150 nan 0.000 0.408 80 V N 1.468 121.463 119.914 0.134 0.000 2.531 80 V HA 0.560 4.763 4.120 0.138 0.000 0.301 80 V C -0.824 175.316 176.094 0.077 0.000 1.034 80 V CA -0.296 62.068 62.300 0.107 0.000 0.865 80 V CB 1.405 33.280 31.823 0.087 0.000 0.995 80 V HN 0.810 nan 8.190 nan 0.000 0.424 81 I N 6.114 126.721 120.570 0.060 0.000 2.354 81 I HA 0.701 4.954 4.170 0.138 0.000 0.292 81 I C -1.116 175.014 176.117 0.022 0.000 0.989 81 I CA -0.132 61.183 61.300 0.025 0.000 1.188 81 I CB 1.288 39.287 38.000 -0.002 0.000 1.342 81 I HN 0.517 nan 8.210 nan 0.000 0.457 82 L N 8.083 129.314 121.223 0.014 0.000 2.385 82 L HA 0.588 5.011 4.340 0.138 0.000 0.273 82 L C -0.578 176.295 176.870 0.006 0.000 0.990 82 L CA -0.565 54.284 54.840 0.015 0.000 0.821 82 L CB 1.680 43.750 42.059 0.019 0.000 1.279 82 L HN 0.645 nan 8.230 nan 0.000 0.412 83 N N 0.630 119.334 118.700 0.006 0.000 2.272 83 N HA 0.638 5.461 4.740 0.138 0.000 0.305 83 N C -0.800 174.715 175.510 0.009 0.000 1.103 83 N CA -0.565 52.488 53.050 0.004 0.000 0.791 83 N CB 2.193 40.679 38.487 -0.002 0.000 1.356 83 N HN 0.620 nan 8.380 nan 0.000 0.486 84 S N -0.704 115.003 115.700 0.011 0.000 2.745 84 S HA 0.711 5.264 4.470 0.138 0.000 0.292 84 S C 1.071 175.678 174.600 0.011 0.000 1.127 84 S CA -0.037 58.170 58.200 0.012 0.000 1.007 84 S CB 0.694 63.902 63.200 0.014 0.000 1.165 84 S HN 1.288 nan 8.310 nan 0.000 0.544 85 G N -1.200 107.607 108.800 0.012 0.000 2.148 85 G HA2 0.300 4.343 3.960 0.138 0.000 0.254 85 G HA3 0.300 4.343 3.960 0.138 0.000 0.254 85 G C 0.521 175.427 174.900 0.010 0.000 0.981 85 G CA 0.029 45.136 45.100 0.011 0.000 0.670 85 G HN 2.044 nan 8.290 nan 0.000 0.528 86 G N -2.472 106.334 108.800 0.011 0.000 2.318 86 G HA2 0.626 4.669 3.960 0.138 0.000 0.306 86 G HA3 0.626 4.669 3.960 0.138 0.000 0.306 86 G C 0.305 175.214 174.900 0.015 0.000 1.696 86 G CA 0.999 46.106 45.100 0.012 0.000 0.905 86 G HN 1.555 nan 8.290 nan 0.000 0.700 87 A N 2.023 124.855 122.820 0.019 0.000 2.119 87 A HA 0.255 4.658 4.320 0.138 0.000 0.216 87 A C 1.578 179.180 177.584 0.030 0.000 1.152 87 A CA 1.285 53.338 52.037 0.027 0.000 0.708 87 A CB -0.402 18.616 19.000 0.030 0.000 0.805 87 A HN 2.071 nan 8.150 nan 0.000 0.460 88 N N -1.514 117.201 118.700 0.024 0.000 2.707 88 N HA -0.178 4.645 4.740 0.138 0.000 0.253 88 N C -0.298 175.239 175.510 0.046 0.000 0.998 88 N CA 0.855 53.922 53.050 0.028 0.000 0.751 88 N CB -1.430 37.066 38.487 0.016 0.000 0.920 88 N HN 0.773 nan 8.380 nan 0.000 0.539 89 A N -0.069 122.776 122.820 0.042 0.000 2.350 89 A HA 0.643 5.046 4.320 0.138 0.000 0.324 89 A C 1.137 178.746 177.584 0.041 0.000 1.118 89 A CA 0.095 52.161 52.037 0.048 0.000 0.783 89 A CB 1.046 20.072 19.000 0.043 0.000 1.236 89 A HN 1.023 nan 8.150 nan 0.000 0.457 90 C N 1.269 120.595 119.300 0.043 0.000 4.167 90 C HA -0.132 4.411 4.460 0.138 0.000 0.302 90 C C 1.450 176.461 174.990 0.036 0.000 1.384 90 C CA 1.333 60.372 59.018 0.035 0.000 2.041 90 C CB -3.175 24.581 27.740 0.027 0.000 1.303 90 C HN 1.260 nan 8.230 nan 0.000 0.718 91 T N -2.814 111.768 114.554 0.047 0.000 3.040 91 T HA 0.493 4.926 4.350 0.138 0.000 0.266 91 T C 1.107 175.842 174.700 0.058 0.000 1.005 91 T CA 1.057 63.185 62.100 0.047 0.000 0.906 91 T CB 0.673 69.568 68.868 0.046 0.000 1.082 91 T HN 2.352 nan 8.240 nan 0.000 0.531 92 G N 2.549 111.385 108.800 0.061 0.000 2.601 92 G HA2 -0.181 3.862 3.960 0.138 0.000 0.252 92 G HA3 -0.181 3.862 3.960 0.138 0.000 0.252 92 G C -1.910 173.043 174.900 0.088 0.000 1.294 92 G CA -0.183 44.950 45.100 0.055 0.000 0.912 92 G HN 0.260 nan 8.290 nan 0.000 0.574 93 P HA 0.087 nan 4.420 nan 0.000 0.218 93 P C 2.205 179.596 177.300 0.152 0.000 1.149 93 P CA 2.820 65.987 63.100 0.111 0.000 0.817 93 P CB -0.246 31.492 31.700 0.064 0.000 0.785 94 A N 0.042 122.919 122.820 0.096 0.000 1.902 94 A HA -0.065 4.338 4.320 0.138 0.000 0.217 94 A C 2.489 180.119 177.584 0.075 0.000 1.181 94 A CA 1.993 54.074 52.037 0.074 0.000 0.623 94 A CB -1.855 17.171 19.000 0.043 0.000 0.818 94 A HN 0.270 nan 8.150 nan 0.000 0.443 95 G N -1.400 107.453 108.800 0.088 0.000 2.418 95 G HA2 -0.238 3.804 3.960 0.138 0.000 0.217 95 G HA3 -0.238 3.804 3.960 0.138 0.000 0.217 95 G C 1.453 176.416 174.900 0.106 0.000 1.158 95 G CA 1.128 46.276 45.100 0.079 0.000 0.771 95 G HN 0.470 nan 8.290 nan 0.000 0.545 96 F N 2.309 122.279 119.950 0.033 0.000 2.171 96 F HA 0.100 4.468 4.527 -0.266 0.000 0.300 96 F C 2.767 178.603 175.800 0.061 0.000 1.090 96 F CA 1.132 59.169 58.000 0.061 0.000 1.293 96 F CB -0.092 38.961 39.000 0.088 0.000 1.013 96 F HN 0.223 nan 8.300 nan 0.000 0.486 97 A N -0.162 122.741 122.820 0.138 0.000 1.933 97 A HA -0.182 4.221 4.320 0.138 0.000 0.218 97 A C 1.961 179.485 177.584 -0.099 0.000 1.175 97 A CA 1.942 53.996 52.037 0.028 0.000 0.628 97 A CB -0.859 18.171 19.000 0.049 0.000 0.814 97 A HN 0.397 nan 8.150 nan 0.000 0.444 98 D N -0.512 119.836 120.400 -0.087 0.000 2.117 98 D HA -0.084 4.639 4.640 0.138 0.000 0.198 98 D C 2.016 178.190 176.300 -0.211 0.000 0.982 98 D CA 1.789 55.718 54.000 -0.119 0.000 0.828 98 D CB -0.731 40.026 40.800 -0.071 0.000 0.967 98 D HN 0.382 nan 8.370 nan 0.000 0.464 99 T N 0.194 114.579 114.554 -0.281 0.000 2.652 99 T HA -0.211 4.222 4.350 0.138 0.000 0.267 99 T C 1.772 176.026 174.700 -0.743 0.000 1.039 99 T CA 1.364 63.188 62.100 -0.460 0.000 1.153 99 T CB -0.390 68.195 68.868 -0.472 0.000 0.863 99 T HN 0.227 nan 8.240 nan 0.000 0.428 100 H N 1.779 120.289 119.070 -0.934 0.000 2.319 100 H HA 0.037 4.733 4.556 0.233 0.000 0.299 100 H C 2.333 177.304 175.328 -0.594 0.000 1.092 100 H CA 1.755 57.197 56.048 -1.011 0.000 1.302 100 H CB -0.810 28.632 29.762 -0.533 0.000 1.373 100 H HN 0.333 nan 8.280 nan 0.000 0.497 101 A N -0.509 122.147 122.820 -0.273 0.000 1.972 101 A HA -0.159 4.244 4.320 0.138 0.000 0.219 101 A C 2.635 180.106 177.584 -0.189 0.000 1.169 101 A CA 2.097 54.003 52.037 -0.218 0.000 0.635 101 A CB -0.901 17.995 19.000 -0.173 0.000 0.810 101 A HN 0.561 nan 8.150 nan 0.000 0.446 102 T N 0.227 114.639 114.554 -0.237 0.000 2.737 102 T HA 0.027 4.460 4.350 0.138 0.000 0.265 102 T C 2.275 176.859 174.700 -0.193 0.000 1.038 102 T CA 1.510 63.493 62.100 -0.194 0.000 1.144 102 T CB -0.475 68.270 68.868 -0.204 0.000 0.866 102 T HN 0.591 nan 8.240 nan 0.000 0.434 103 A N 1.591 124.218 122.820 -0.322 0.000 1.902 103 A HA -0.135 4.268 4.320 0.138 0.000 0.217 103 A C 2.234 179.778 177.584 -0.067 0.000 1.181 103 A CA 1.979 53.883 52.037 -0.222 0.000 0.623 103 A CB -0.642 18.104 19.000 -0.424 0.000 0.818 103 A HN 0.442 nan 8.150 nan 0.000 0.443 104 E N 0.426 120.593 120.200 -0.055 0.000 2.110 104 E HA -0.090 4.342 4.350 0.138 0.000 0.193 104 E C 1.956 178.552 176.600 -0.006 0.000 0.988 104 E CA 1.658 58.067 56.400 0.016 0.000 0.804 104 E CB -0.503 29.200 29.700 0.004 0.000 0.745 104 E HN 0.471 nan 8.360 nan 0.000 0.458 105 A N -0.127 122.669 122.820 -0.040 0.000 1.930 105 A HA -0.084 4.319 4.320 0.138 0.000 0.217 105 A C 2.497 180.072 177.584 -0.014 0.000 1.175 105 A CA 1.441 53.462 52.037 -0.027 0.000 0.627 105 A CB -0.608 18.367 19.000 -0.042 0.000 0.815 105 A HN 0.189 nan 8.150 nan 0.000 0.443 106 V N -0.109 119.792 119.914 -0.022 0.000 2.358 106 V HA -0.234 3.969 4.120 0.138 0.000 0.246 106 V C 3.055 179.155 176.094 0.010 0.000 1.047 106 V CA 1.899 64.190 62.300 -0.015 0.000 1.035 106 V CB -1.188 30.630 31.823 -0.008 0.000 0.658 106 V HN 0.600 nan 8.190 nan 0.000 0.452 107 A N -0.037 122.804 122.820 0.035 0.000 1.902 107 A HA -0.108 4.295 4.320 0.138 0.000 0.217 107 A C 2.407 180.025 177.584 0.056 0.000 1.181 107 A CA 2.084 54.157 52.037 0.061 0.000 0.623 107 A CB -0.734 18.313 19.000 0.078 0.000 0.818 107 A HN 0.565 nan 8.150 nan 0.000 0.443 108 A N -0.237 122.609 122.820 0.043 0.000 1.898 108 A HA 0.210 4.613 4.320 0.138 0.000 0.216 108 A C 2.490 180.107 177.584 0.056 0.000 1.181 108 A CA 1.950 54.015 52.037 0.046 0.000 0.620 108 A CB -0.939 18.081 19.000 0.033 0.000 0.819 108 A HN 1.004 nan 8.150 nan 0.000 0.442 109 A N -0.273 122.571 122.820 0.040 0.000 1.898 109 A HA 0.010 4.413 4.320 0.138 0.000 0.216 109 A C 2.174 179.780 177.584 0.037 0.000 1.181 109 A CA 1.414 53.477 52.037 0.043 0.000 0.620 109 A CB -0.569 18.431 19.000 0.000 0.000 0.819 109 A HN 0.456 nan 8.150 nan 0.000 0.442 110 L N -0.501 120.723 121.223 0.001 0.000 2.027 110 L HA -0.161 4.262 4.340 0.138 0.000 0.206 110 L C 2.899 179.882 176.870 0.189 0.000 1.074 110 L CA 1.481 56.341 54.840 0.035 0.000 0.745 110 L CB -0.522 41.551 42.059 0.024 0.000 0.898 110 L HN 0.323 nan 8.230 nan 0.000 0.433 111 S N -0.235 115.544 115.700 0.133 0.000 2.359 111 S HA -0.215 4.338 4.470 0.138 0.000 0.224 111 S C 1.562 176.234 174.600 0.119 0.000 1.035 111 S CA 1.612 59.884 58.200 0.120 0.000 1.018 111 S CB -0.349 62.901 63.200 0.083 0.000 0.876 111 S HN 0.434 nan 8.310 nan 0.000 0.448 112 D N -0.171 120.304 120.400 0.125 0.000 2.144 112 D HA -0.090 4.633 4.640 0.138 0.000 0.199 112 D C 1.325 177.719 176.300 0.157 0.000 0.984 112 D CA 0.633 54.709 54.000 0.125 0.000 0.834 112 D CB -0.282 40.598 40.800 0.133 0.000 0.955 112 D HN 0.605 nan 8.370 nan 0.000 0.465 113 W N 0.690 121.970 121.300 -0.034 0.000 2.525 113 W HA 0.058 4.802 4.660 0.139 0.000 0.259 113 W C 1.269 177.754 176.519 -0.056 0.000 1.253 113 W CA 1.742 59.035 57.345 -0.087 0.000 1.262 113 W CB 0.358 29.665 29.460 -0.254 0.000 1.122 113 W HN 0.101 nan 8.180 nan 0.000 0.607 114 G N -1.306 107.488 108.800 -0.009 0.000 2.273 114 G HA2 -0.160 3.882 3.960 0.138 0.000 0.162 114 G HA3 -0.160 3.882 3.960 0.138 0.000 0.162 114 G C -0.043 174.860 174.900 0.006 0.000 1.006 114 G CA -0.040 44.978 45.100 -0.136 0.000 0.704 114 G HN 0.110 nan 8.290 nan 0.000 0.487 115 T N 1.493 116.160 114.554 0.189 0.000 2.864 115 T HA 0.507 4.940 4.350 0.138 0.000 0.310 115 T C -0.442 174.366 174.700 0.181 0.000 1.040 115 T CA -0.413 61.830 62.100 0.240 0.000 0.977 115 T CB 1.986 71.148 68.868 0.489 0.000 0.976 115 T HN 0.244 nan 8.240 nan 0.000 0.459 116 E N 2.809 123.072 120.200 0.104 0.000 2.406 116 E HA 0.216 4.648 4.350 0.138 0.000 0.258 116 E C -0.436 176.198 176.600 0.056 0.000 1.043 116 E CA 0.524 56.966 56.400 0.070 0.000 0.929 116 E CB 0.199 29.923 29.700 0.040 0.000 0.969 116 E HN 0.508 nan 8.360 nan 0.000 0.462 117 T N 2.953 117.548 114.554 0.067 0.000 2.916 117 T HA 0.696 5.128 4.350 0.138 0.000 0.298 117 T C -0.144 174.590 174.700 0.057 0.000 1.031 117 T CA -0.488 61.646 62.100 0.058 0.000 0.993 117 T CB 1.739 70.669 68.868 0.104 0.000 1.045 117 T HN 0.464 nan 8.240 nan 0.000 0.454 118 G N 0.138 108.967 108.800 0.049 0.000 2.471 118 G HA2 0.584 4.627 3.960 0.138 0.000 0.332 118 G HA3 0.584 4.627 3.960 0.138 0.000 0.332 118 G C 0.989 175.954 174.900 0.109 0.000 1.176 118 G CA -0.349 44.795 45.100 0.073 0.000 0.949 118 G HN 0.835 nan 8.290 nan 0.000 0.488 119 A N 1.021 123.933 122.820 0.154 0.000 1.978 119 A HA -0.071 4.332 4.320 0.138 0.000 0.220 119 A C 2.125 179.909 177.584 0.332 0.000 1.170 119 A CA 1.048 53.227 52.037 0.236 0.000 0.636 119 A CB -0.287 18.888 19.000 0.291 0.000 0.810 119 A HN 0.553 nan 8.150 nan 0.000 0.448 120 I N 0.361 121.051 120.570 0.201 0.000 2.916 120 I HA -0.118 4.135 4.170 0.138 0.000 0.267 120 I C 1.163 177.311 176.117 0.051 0.000 1.263 120 I CA 1.293 62.632 61.300 0.065 0.000 1.471 120 I CB -0.855 37.130 38.000 -0.025 0.000 1.089 120 I HN 0.460 nan 8.210 nan 0.000 0.468 121 E N -0.487 119.765 120.200 0.088 0.000 2.463 121 E HA 0.113 4.546 4.350 0.138 0.000 0.193 121 E C -0.023 176.647 176.600 0.116 0.000 1.041 121 E CA -0.057 56.380 56.400 0.062 0.000 0.879 121 E CB 0.639 30.344 29.700 0.009 0.000 0.997 121 E HN 0.131 nan 8.360 nan 0.000 0.478 122 V N 1.761 121.791 119.914 0.195 0.000 2.378 122 V HA 0.431 4.634 4.120 0.138 0.000 0.288 122 V C 0.083 176.374 176.094 0.328 0.000 1.016 122 V CA -0.889 61.541 62.300 0.217 0.000 0.840 122 V CB 1.222 33.151 31.823 0.177 0.000 0.994 122 V HN 0.124 nan 8.190 nan 0.000 0.431 123 A N 5.030 127.998 122.820 0.248 0.000 2.371 123 A HA 0.756 5.159 4.320 0.138 0.000 0.257 123 A C -0.361 177.364 177.584 0.235 0.000 1.089 123 A CA -0.281 51.924 52.037 0.281 0.000 0.794 123 A CB 0.811 19.933 19.000 0.204 0.000 1.029 123 A HN 0.728 nan 8.150 nan 0.000 0.488 124 V N 1.140 121.215 119.914 0.268 0.000 2.588 124 V HA 0.441 4.644 4.120 0.138 0.000 0.304 124 V C -0.440 175.733 176.094 0.132 0.000 1.042 124 V CA -0.526 61.843 62.300 0.114 0.000 0.877 124 V CB 1.199 32.982 31.823 -0.067 0.000 0.996 124 V HN 1.054 nan 8.190 nan 0.000 0.425 125 C N 2.828 122.178 119.300 0.084 0.000 2.634 125 C HA 0.887 5.430 4.460 0.138 0.000 0.313 125 C C 0.305 175.324 174.990 0.048 0.000 1.198 125 C CA -0.532 58.536 59.018 0.085 0.000 1.605 125 C CB 1.819 29.607 27.740 0.081 0.000 2.196 125 C HN 0.892 nan 8.230 nan 0.000 0.486 126 S N 0.278 116.008 115.700 0.050 0.000 2.599 126 S HA 0.873 5.426 4.470 0.138 0.000 0.287 126 S C -0.712 173.909 174.600 0.035 0.000 1.105 126 S CA -0.523 57.696 58.200 0.032 0.000 0.899 126 S CB 2.059 65.273 63.200 0.024 0.000 1.100 126 S HN 0.902 nan 8.310 nan 0.000 0.482 127 T N 0.083 114.652 114.554 0.025 0.000 2.982 127 T HA 0.734 5.167 4.350 0.138 0.000 0.321 127 T C -0.212 174.499 174.700 0.018 0.000 1.229 127 T CA 0.576 62.690 62.100 0.023 0.000 1.044 127 T CB 0.991 69.871 68.868 0.019 0.000 1.184 127 T HN 1.405 nan 8.240 nan 0.000 0.477 128 G N 2.456 111.267 108.800 0.018 0.000 2.291 128 G HA2 0.274 4.317 3.960 0.138 0.000 0.249 128 G HA3 0.274 4.317 3.960 0.138 0.000 0.249 128 G C -1.449 173.461 174.900 0.016 0.000 1.340 128 G CA -0.491 44.618 45.100 0.015 0.000 1.017 128 G HN 0.980 nan 8.290 nan 0.000 0.470 129 L N 1.201 122.432 121.223 0.014 0.000 2.490 129 L HA 0.510 4.932 4.340 0.138 0.000 0.274 129 L C 0.639 177.519 176.870 0.017 0.000 1.201 129 L CA 0.136 54.985 54.840 0.014 0.000 0.869 129 L CB 0.141 42.207 42.059 0.012 0.000 1.123 129 L HN 0.389 nan 8.230 nan 0.000 0.484 130 I N 4.878 125.458 120.570 0.018 0.000 2.428 130 I HA 0.378 4.631 4.170 0.138 0.000 0.289 130 I C 1.226 177.354 176.117 0.019 0.000 1.019 130 I CA 0.700 62.012 61.300 0.021 0.000 1.351 130 I CB 0.998 39.011 38.000 0.021 0.000 1.412 130 I HN 0.840 nan 8.210 nan 0.000 0.513 131 G N 3.830 112.643 108.800 0.021 0.000 2.218 131 G HA2 -0.194 3.849 3.960 0.138 0.000 0.216 131 G HA3 -0.194 3.849 3.960 0.138 0.000 0.216 131 G C -0.185 174.725 174.900 0.017 0.000 0.994 131 G CA -0.553 44.559 45.100 0.019 0.000 0.637 131 G HN 0.548 nan 8.290 nan 0.000 0.505 132 D N 0.621 121.031 120.400 0.015 0.000 2.193 132 D HA 0.612 5.335 4.640 0.138 0.000 0.249 132 D C 0.871 177.179 176.300 0.013 0.000 1.034 132 D CA -0.383 53.625 54.000 0.013 0.000 0.902 132 D CB 0.844 41.650 40.800 0.010 0.000 1.182 132 D HN 0.294 nan 8.370 nan 0.000 0.436 133 R N 0.941 121.448 120.500 0.011 0.000 2.615 133 R HA 0.387 4.810 4.340 0.138 0.000 0.270 133 R C -0.045 176.256 176.300 0.002 0.000 1.081 133 R CA -0.632 55.473 56.100 0.008 0.000 1.154 133 R CB 0.615 30.920 30.300 0.007 0.000 1.063 133 R HN 0.317 nan 8.270 nan 0.000 0.519 134 L N 3.223 124.443 121.223 -0.004 0.000 2.439 134 L HA 0.216 4.639 4.340 0.138 0.000 0.269 134 L C -1.672 175.192 176.870 -0.010 0.000 1.179 134 L CA -1.708 53.127 54.840 -0.009 0.000 0.828 134 L CB 0.426 42.473 42.059 -0.019 0.000 1.106 134 L HN 0.397 nan 8.230 nan 0.000 0.467 135 P HA 0.098 nan 4.420 nan 0.000 0.268 135 P C 0.361 177.652 177.300 -0.014 0.000 1.541 135 P CA -0.348 62.746 63.100 -0.009 0.000 1.093 135 P CB 0.907 32.604 31.700 -0.004 0.000 1.551 136 M N 1.211 120.800 119.600 -0.019 0.000 2.175 136 M HA -0.091 4.472 4.480 0.138 0.000 0.264 136 M C 1.042 177.329 176.300 -0.022 0.000 1.063 136 M CA 1.494 56.779 55.300 -0.027 0.000 1.119 136 M CB -1.119 31.461 32.600 -0.034 0.000 1.377 136 M HN 0.190 nan 8.290 nan 0.000 0.415 137 D N 0.559 120.949 120.400 -0.017 0.000 2.123 137 D HA -0.149 4.574 4.640 0.138 0.000 0.196 137 D C 2.041 178.334 176.300 -0.010 0.000 0.992 137 D CA 1.260 55.252 54.000 -0.014 0.000 0.833 137 D CB -0.136 40.657 40.800 -0.012 0.000 0.954 137 D HN 0.375 nan 8.370 nan 0.000 0.455 138 K N 0.278 120.674 120.400 -0.007 0.000 2.025 138 K HA -0.037 4.366 4.320 0.138 0.000 0.207 138 K C 2.290 178.892 176.600 0.003 0.000 1.049 138 K CA 0.359 56.645 56.287 -0.001 0.000 0.933 138 K CB -0.223 32.277 32.500 0.001 0.000 0.714 138 K HN 0.097 nan 8.250 nan 0.000 0.438 139 L N 1.261 122.480 121.223 -0.005 0.000 2.046 139 L HA -0.179 4.244 4.340 0.138 0.000 0.208 139 L C 2.019 178.884 176.870 -0.009 0.000 1.077 139 L CA 1.277 56.112 54.840 -0.009 0.000 0.747 139 L CB -0.081 41.965 42.059 -0.023 0.000 0.896 139 L HN 0.171 nan 8.230 nan 0.000 0.432 140 L N -0.504 120.710 121.223 -0.014 0.000 2.156 140 L HA -0.108 4.315 4.340 0.138 0.000 0.208 140 L C 2.785 179.658 176.870 0.004 0.000 1.095 140 L CA 0.864 55.696 54.840 -0.014 0.000 0.770 140 L CB -0.742 41.304 42.059 -0.022 0.000 0.914 140 L HN 0.314 nan 8.230 nan 0.000 0.439 141 A N 0.414 123.238 122.820 0.008 0.000 1.898 141 A HA -0.077 4.326 4.320 0.138 0.000 0.216 141 A C 2.423 180.039 177.584 0.053 0.000 1.181 141 A CA 1.548 53.596 52.037 0.017 0.000 0.620 141 A CB -1.204 17.797 19.000 0.002 0.000 0.819 141 A HN 0.407 nan 8.150 nan 0.000 0.442 142 G N -0.385 108.449 108.800 0.056 0.000 2.440 142 G HA2 -0.141 3.901 3.960 0.138 0.000 0.218 142 G HA3 -0.141 3.901 3.960 0.138 0.000 0.218 142 G C 1.522 176.466 174.900 0.072 0.000 1.154 142 G CA 1.247 46.401 45.100 0.089 0.000 0.767 142 G HN 0.298 nan 8.290 nan 0.000 0.552 143 V N 1.633 121.566 119.914 0.031 0.000 2.252 143 V HA -0.218 3.985 4.120 0.138 0.000 0.249 143 V C 3.362 179.474 176.094 0.031 0.000 1.056 143 V CA 2.288 64.592 62.300 0.007 0.000 1.022 143 V CB -0.986 30.830 31.823 -0.012 0.000 0.641 143 V HN 0.495 nan 8.190 nan 0.000 0.445 144 A N -1.359 121.502 122.820 0.069 0.000 1.908 144 A HA -0.310 4.093 4.320 0.138 0.000 0.218 144 A C 2.184 179.902 177.584 0.224 0.000 1.181 144 A CA 2.210 54.323 52.037 0.128 0.000 0.627 144 A CB -0.986 18.075 19.000 0.101 0.000 0.818 144 A HN 0.773 nan 8.150 nan 0.000 0.445 145 H N -1.315 117.788 119.070 0.055 0.000 2.321 145 H HA -0.099 4.539 4.556 0.138 0.000 0.300 145 H C 2.096 177.452 175.328 0.047 0.000 1.087 145 H CA 1.562 57.643 56.048 0.055 0.000 1.319 145 H CB 0.062 29.837 29.762 0.021 0.000 1.379 145 H HN 0.260 nan 8.280 nan 0.000 0.501 146 V N 0.458 120.345 119.914 -0.045 0.000 2.667 146 V HA -0.148 4.055 4.120 0.138 0.000 0.252 146 V C 2.332 178.313 176.094 -0.188 0.000 1.065 146 V CA 1.164 63.362 62.300 -0.171 0.000 1.083 146 V CB -0.181 31.562 31.823 -0.132 0.000 0.692 146 V HN 0.311 nan 8.190 nan 0.000 0.468 147 V N -0.124 119.669 119.914 -0.202 0.000 2.407 147 V HA -0.208 3.995 4.120 0.138 0.000 0.248 147 V C 2.258 177.988 176.094 -0.607 0.000 1.055 147 V CA 2.089 64.105 62.300 -0.474 0.000 1.049 147 V CB -0.878 30.662 31.823 -0.472 0.000 0.662 147 V HN 0.672 nan 8.190 nan 0.000 0.455 148 H N -0.625 118.343 119.070 -0.169 0.000 2.551 148 H HA 0.094 4.733 4.556 0.138 0.000 0.266 148 H C 1.820 177.144 175.328 -0.007 0.000 0.977 148 H CA 0.629 56.660 56.048 -0.029 0.000 1.163 148 H CB 0.527 30.341 29.762 0.087 0.000 1.381 148 H HN 0.492 nan 8.280 nan 0.000 0.581 149 E N 0.686 120.881 120.200 -0.009 0.000 2.431 149 E HA 0.032 4.465 4.350 0.138 0.000 0.200 149 E C 1.132 177.759 176.600 0.044 0.000 0.995 149 E CA -0.066 56.338 56.400 0.007 0.000 0.915 149 E CB 0.390 30.033 29.700 -0.094 0.000 0.930 149 E HN 0.517 nan 8.360 nan 0.000 0.496 150 M N 1.005 120.556 119.600 -0.082 0.000 2.252 150 M HA 0.213 4.775 4.480 0.138 0.000 0.333 150 M C -0.086 176.270 176.300 0.093 0.000 1.111 150 M CA 0.420 55.678 55.300 -0.071 0.000 1.140 150 M CB 0.018 32.485 32.600 -0.222 0.000 1.538 150 M HN -0.007 nan 8.290 nan 0.000 0.448 151 H N -0.230 118.847 119.070 0.012 0.000 2.967 151 H HA 0.522 5.161 4.556 0.139 0.000 0.318 151 H C 0.172 175.557 175.328 0.096 0.000 1.375 151 H CA -0.631 55.458 56.048 0.068 0.000 1.132 151 H CB 0.722 30.523 29.762 0.064 0.000 1.848 151 H HN 0.672 nan 8.280 nan 0.000 0.524 152 G N -0.161 108.747 108.800 0.180 0.000 2.813 152 G HA2 0.239 4.282 3.960 0.138 0.000 0.209 152 G HA3 0.239 4.282 3.960 0.138 0.000 0.209 152 G C 0.690 175.653 174.900 0.105 0.000 1.150 152 G CA 0.071 45.247 45.100 0.127 0.000 0.785 152 G HN 0.856 nan 8.290 nan 0.000 0.535 153 G N -0.236 108.688 108.800 0.207 0.000 2.594 153 G HA2 0.310 4.353 3.960 0.138 0.000 0.243 153 G HA3 0.310 4.353 3.960 0.138 0.000 0.243 153 G C 1.027 175.962 174.900 0.058 0.000 1.229 153 G CA -0.676 44.555 45.100 0.218 0.000 0.843 153 G HN 0.155 nan 8.290 nan 0.000 0.578 154 L N 1.476 122.753 121.223 0.090 0.000 2.127 154 L HA -0.134 4.289 4.340 0.138 0.000 0.211 154 L C 2.886 179.784 176.870 0.045 0.000 1.089 154 L CA 0.449 55.323 54.840 0.056 0.000 0.757 154 L CB -0.407 41.692 42.059 0.067 0.000 0.899 154 L HN 0.394 nan 8.230 nan 0.000 0.434 155 V N -0.014 119.957 119.914 0.094 0.000 2.626 155 V HA -0.157 4.046 4.120 0.138 0.000 0.252 155 V C 2.596 178.713 176.094 0.040 0.000 1.067 155 V CA 1.725 64.083 62.300 0.097 0.000 1.081 155 V CB -1.103 30.808 31.823 0.146 0.000 0.686 155 V HN 0.562 nan 8.190 nan 0.000 0.468 156 G N 0.532 109.247 108.800 -0.141 0.000 2.421 156 G HA2 -0.166 3.877 3.960 0.138 0.000 0.216 156 G HA3 -0.166 3.877 3.960 0.138 0.000 0.216 156 G C 1.657 176.473 174.900 -0.141 0.000 1.171 156 G CA 0.917 45.812 45.100 -0.341 0.000 0.775 156 G HN 0.561 nan 8.290 nan 0.000 0.543 157 G N 0.742 109.481 108.800 -0.101 0.000 2.442 157 G HA2 -0.202 3.840 3.960 0.138 0.000 0.219 157 G HA3 -0.202 3.840 3.960 0.138 0.000 0.219 157 G C 1.479 176.381 174.900 0.002 0.000 1.141 157 G CA 1.394 46.470 45.100 -0.040 0.000 0.763 157 G HN 0.336 nan 8.290 nan 0.000 0.554 158 D N 0.565 120.985 120.400 0.034 0.000 2.097 158 D HA -0.048 4.675 4.640 0.138 0.000 0.195 158 D C 2.485 178.885 176.300 0.167 0.000 0.989 158 D CA 0.976 55.042 54.000 0.109 0.000 0.827 158 D CB -0.274 40.597 40.800 0.119 0.000 0.966 158 D HN 0.457 nan 8.370 nan 0.000 0.456 159 E N 0.528 120.778 120.200 0.083 0.000 2.077 159 E HA -0.136 4.297 4.350 0.138 0.000 0.193 159 E C 2.098 178.740 176.600 0.070 0.000 0.989 159 E CA 1.042 57.480 56.400 0.064 0.000 0.800 159 E CB -0.073 29.635 29.700 0.014 0.000 0.746 159 E HN 0.195 nan 8.360 nan 0.000 0.452 160 A N 1.470 124.308 122.820 0.028 0.000 1.908 160 A HA -0.156 4.247 4.320 0.138 0.000 0.218 160 A C 2.401 179.998 177.584 0.023 0.000 1.181 160 A CA 1.770 53.815 52.037 0.013 0.000 0.627 160 A CB -0.703 18.291 19.000 -0.010 0.000 0.818 160 A HN 0.304 nan 8.150 nan 0.000 0.445 161 A N -1.139 121.696 122.820 0.024 0.000 1.933 161 A HA -0.168 4.235 4.320 0.138 0.000 0.218 161 A C 1.957 179.520 177.584 -0.034 0.000 1.175 161 A CA 1.970 53.998 52.037 -0.016 0.000 0.628 161 A CB -0.809 18.166 19.000 -0.042 0.000 0.814 161 A HN 0.693 nan 8.150 nan 0.000 0.444 162 H N -0.787 118.277 119.070 -0.011 0.000 2.363 162 H HA 0.150 4.789 4.556 0.138 0.000 0.301 162 H C 2.399 177.724 175.328 -0.006 0.000 1.074 162 H CA 1.435 57.480 56.048 -0.006 0.000 1.354 162 H CB -0.044 29.717 29.762 -0.002 0.000 1.397 162 H HN 0.505 nan 8.280 nan 0.000 0.516 163 A N 0.932 123.820 122.820 0.114 0.000 2.015 163 A HA -0.091 4.312 4.320 0.138 0.000 0.219 163 A C 2.155 179.758 177.584 0.031 0.000 1.163 163 A CA 1.392 53.463 52.037 0.058 0.000 0.646 163 A CB -0.835 18.185 19.000 0.032 0.000 0.806 163 A HN 0.623 nan 8.150 nan 0.000 0.448 164 I N -3.667 116.914 120.570 0.018 0.000 3.428 164 I HA 0.172 4.425 4.170 0.138 0.000 0.286 164 I C 0.619 176.736 176.117 -0.000 0.000 1.287 164 I CA -0.136 61.167 61.300 0.005 0.000 1.396 164 I CB -0.307 37.691 38.000 -0.003 0.000 1.062 164 I HN 0.103 nan 8.210 nan 0.000 0.471 165 M N 2.187 121.786 119.600 -0.002 0.000 2.248 165 M HA 0.131 4.693 4.480 0.138 0.000 0.337 165 M C 1.267 177.569 176.300 0.004 0.000 1.121 165 M CA 0.676 55.970 55.300 -0.009 0.000 1.155 165 M CB 1.049 33.637 32.600 -0.019 0.000 1.514 165 M HN 0.395 nan 8.290 nan 0.000 0.452 166 T N -3.375 111.180 114.554 0.001 0.000 3.409 166 T HA 0.089 4.522 4.350 0.138 0.000 0.188 166 T C 1.361 176.064 174.700 0.005 0.000 0.929 166 T CA 0.455 62.559 62.100 0.006 0.000 1.184 166 T CB -0.422 68.450 68.868 0.007 0.000 1.570 166 T HN 0.694 nan 8.240 nan 0.000 0.367 167 T N 0.211 114.766 114.554 0.002 0.000 3.107 167 T HA 0.230 4.663 4.350 0.138 0.000 0.249 167 T C -0.160 174.538 174.700 -0.003 0.000 1.096 167 T CA -0.244 61.857 62.100 0.002 0.000 1.012 167 T CB -0.968 67.902 68.868 0.002 0.000 0.977 167 T HN 0.402 nan 8.240 nan 0.000 0.527 168 D N 2.185 122.580 120.400 -0.009 0.000 2.506 168 D HA 0.132 4.855 4.640 0.138 0.000 0.234 168 D C 0.784 177.074 176.300 -0.016 0.000 1.143 168 D CA 0.267 54.255 54.000 -0.020 0.000 0.871 168 D CB 0.457 41.236 40.800 -0.035 0.000 1.190 168 D HN 0.345 nan 8.370 nan 0.000 0.459 169 N N -0.129 118.560 118.700 -0.018 0.000 2.415 169 N HA 0.085 4.908 4.740 0.138 0.000 0.174 169 N C -0.237 175.261 175.510 -0.020 0.000 1.048 169 N CA 0.092 53.136 53.050 -0.009 0.000 0.895 169 N CB 0.556 39.041 38.487 -0.003 0.000 1.036 169 N HN 0.299 nan 8.380 nan 0.000 0.449 170 V N -2.039 117.846 119.914 -0.049 0.000 2.962 170 V HA 0.659 4.862 4.120 0.138 0.000 0.313 170 V C -2.760 173.245 176.094 -0.149 0.000 1.099 170 V CA -2.428 59.821 62.300 -0.085 0.000 0.971 170 V CB 2.354 34.147 31.823 -0.050 0.000 1.028 170 V HN -0.164 nan 8.190 nan 0.000 0.430 171 P HA 0.518 nan 4.420 nan 0.000 0.276 171 P C -1.457 175.759 177.300 -0.140 0.000 1.261 171 P CA -0.397 62.548 63.100 -0.259 0.000 0.800 171 P CB 0.884 32.313 31.700 -0.451 0.000 1.066 172 K N 0.634 120.970 120.400 -0.106 0.000 2.502 172 K HA 0.455 4.858 4.320 0.138 0.000 0.254 172 K C -0.321 176.242 176.600 -0.063 0.000 0.947 172 K CA -0.272 55.972 56.287 -0.070 0.000 0.834 172 K CB 1.845 34.310 32.500 -0.058 0.000 1.112 172 K HN 0.338 nan 8.250 nan 0.000 0.427 173 Q N 1.179 120.948 119.800 -0.051 0.000 2.377 173 Q HA 0.747 5.170 4.340 0.138 0.000 0.279 173 Q C -1.599 174.378 176.000 -0.038 0.000 1.049 173 Q CA -1.189 54.587 55.803 -0.045 0.000 0.825 173 Q CB 3.158 31.877 28.738 -0.033 0.000 1.401 173 Q HN 0.316 nan 8.270 nan 0.000 0.404 174 V N 0.070 119.957 119.914 -0.045 0.000 3.204 174 V HA 0.897 5.099 4.120 0.138 0.000 0.298 174 V C -1.958 174.097 176.094 -0.065 0.000 1.328 174 V CA -0.382 61.893 62.300 -0.042 0.000 1.035 174 V CB 2.354 34.154 31.823 -0.038 0.000 1.095 174 V HN 0.899 nan 8.190 nan 0.000 0.442 175 A N 4.364 127.141 122.820 -0.072 0.000 2.422 175 A HA 0.862 5.265 4.320 0.138 0.000 0.302 175 A C -1.529 175.948 177.584 -0.178 0.000 1.041 175 A CA -0.505 51.439 52.037 -0.154 0.000 0.708 175 A CB 1.718 20.593 19.000 -0.209 0.000 1.257 175 A HN 1.286 nan 8.150 nan 0.000 0.414 176 L N 3.327 124.418 121.223 -0.220 0.000 2.265 176 L HA 0.484 4.907 4.340 0.138 0.000 0.289 176 L C -0.797 175.876 176.870 -0.328 0.000 1.033 176 L CA -0.431 54.294 54.840 -0.192 0.000 0.814 176 L CB 0.568 42.559 42.059 -0.113 0.000 1.203 176 L HN 0.732 nan 8.230 nan 0.000 0.423 177 H N 4.557 123.550 119.070 -0.128 0.000 2.690 177 H HA 0.215 4.854 4.556 0.139 0.000 0.289 177 H C -0.635 174.528 175.328 -0.276 0.000 1.089 177 H CA -0.397 55.552 56.048 -0.164 0.000 1.299 177 H CB 0.671 30.373 29.762 -0.101 0.000 1.405 177 H HN 0.588 nan 8.280 nan 0.000 0.463 178 H N 3.730 122.480 119.070 -0.534 0.000 2.562 178 H HA -0.019 4.620 4.556 0.139 0.000 0.352 178 H C 1.419 176.435 175.328 -0.520 0.000 1.125 178 H CA -0.055 55.517 56.048 -0.794 0.000 1.379 178 H CB 0.887 29.582 29.762 -1.778 0.000 1.464 178 H HN 0.809 nan 8.280 nan 0.000 0.563 179 H N 2.053 120.792 119.070 -0.551 0.000 2.518 179 H HA -0.085 4.554 4.556 0.139 0.000 0.289 179 H C 0.019 175.327 175.328 -0.033 0.000 1.051 179 H CA 0.577 56.482 56.048 -0.238 0.000 1.280 179 H CB 0.319 29.931 29.762 -0.250 0.000 1.380 179 H HN 0.465 nan 8.280 nan 0.000 0.566 180 D N 0.898 121.346 120.400 0.080 0.000 2.324 180 D HA -0.008 4.714 4.640 0.138 0.000 0.235 180 D C 0.043 176.439 176.300 0.160 0.000 1.095 180 D CA 0.096 54.229 54.000 0.222 0.000 0.871 180 D CB -0.389 40.635 40.800 0.372 0.000 0.906 180 D HN 0.411 nan 8.370 nan 0.000 0.522 181 N N 0.145 118.857 118.700 0.020 0.000 2.818 181 N HA -0.127 4.696 4.740 0.138 0.000 0.250 181 N C -0.781 174.828 175.510 0.164 0.000 1.108 181 N CA 0.476 53.570 53.050 0.074 0.000 0.745 181 N CB -0.700 37.854 38.487 0.111 0.000 1.104 181 N HN 0.381 nan 8.380 nan 0.000 0.557 182 W N -1.446 119.894 121.300 0.067 0.000 2.820 182 W HA 0.809 5.553 4.660 0.138 0.000 0.350 182 W C -0.544 175.998 176.519 0.037 0.000 1.116 182 W CA -0.630 56.733 57.345 0.030 0.000 1.146 182 W CB 0.839 30.280 29.460 -0.032 0.000 1.433 182 W HN -0.155 nan 8.180 nan 0.000 0.561 183 T N 1.168 115.878 114.554 0.261 0.000 2.933 183 T HA 0.435 4.868 4.350 0.138 0.000 0.305 183 T C -1.131 173.623 174.700 0.092 0.000 1.092 183 T CA -0.464 61.640 62.100 0.008 0.000 1.008 183 T CB 2.465 71.279 68.868 -0.090 0.000 1.102 183 T HN 0.292 nan 8.240 nan 0.000 0.469 184 V N 2.094 121.999 119.914 -0.015 0.000 2.448 184 V HA 0.803 5.006 4.120 0.138 0.000 0.295 184 V C 0.582 176.601 176.094 -0.126 0.000 1.025 184 V CA -0.536 61.752 62.300 -0.021 0.000 0.859 184 V CB 1.628 33.476 31.823 0.042 0.000 0.988 184 V HN 1.047 nan 8.190 nan 0.000 0.431 185 G N 2.377 111.083 108.800 -0.156 0.000 2.454 185 G HA2 0.797 4.840 3.960 0.138 0.000 0.329 185 G HA3 0.797 4.840 3.960 0.138 0.000 0.329 185 G C -0.402 174.405 174.900 -0.155 0.000 1.177 185 G CA -0.495 44.507 45.100 -0.163 0.000 0.951 185 G HN 1.100 nan 8.290 nan 0.000 0.485 186 G N -0.261 108.466 108.800 -0.121 0.000 2.733 186 G HA2 0.660 4.703 3.960 0.138 0.000 0.297 186 G HA3 0.660 4.703 3.960 0.138 0.000 0.297 186 G C -0.629 174.219 174.900 -0.086 0.000 1.422 186 G CA -0.801 44.234 45.100 -0.107 0.000 0.942 186 G HN 0.968 nan 8.290 nan 0.000 0.510 187 M N 0.499 120.050 119.600 -0.081 0.000 2.619 187 M HA 0.937 5.500 4.480 0.138 0.000 0.297 187 M C -0.575 175.690 176.300 -0.060 0.000 1.229 187 M CA -1.083 54.178 55.300 -0.065 0.000 0.860 187 M CB 2.497 35.062 32.600 -0.059 0.000 1.741 187 M HN 1.134 nan 8.290 nan 0.000 0.462 188 A N 1.551 124.339 122.820 -0.055 0.000 2.609 188 A HA 0.960 5.363 4.320 0.138 0.000 0.291 188 A C -1.711 175.845 177.584 -0.046 0.000 1.096 188 A CA -0.798 51.211 52.037 -0.047 0.000 0.684 188 A CB 1.999 20.972 19.000 -0.045 0.000 1.282 188 A HN 0.964 nan 8.150 nan 0.000 0.412 189 K N -0.786 119.592 120.400 -0.036 0.000 2.509 189 K HA 0.888 5.291 4.320 0.138 0.000 0.266 189 K C -0.355 176.231 176.600 -0.023 0.000 0.987 189 K CA -0.168 56.099 56.287 -0.033 0.000 0.868 189 K CB 1.488 33.971 32.500 -0.029 0.000 1.421 189 K HN 2.372 nan 8.250 nan 0.000 0.444 190 G N -0.759 108.029 108.800 -0.020 0.000 2.677 190 G HA2 0.470 4.513 3.960 0.138 0.000 0.321 190 G HA3 0.470 4.513 3.960 0.138 0.000 0.321 190 G C -0.368 174.524 174.900 -0.013 0.000 1.449 190 G CA -0.205 44.887 45.100 -0.012 0.000 1.064 190 G HN 1.037 nan 8.290 nan 0.000 0.627 191 A N 0.659 123.473 122.820 -0.009 0.000 2.390 191 A HA 0.857 5.260 4.320 0.138 0.000 0.225 191 A C 1.146 178.727 177.584 -0.004 0.000 1.232 191 A CA 1.279 53.311 52.037 -0.008 0.000 0.964 191 A CB 0.618 19.613 19.000 -0.009 0.000 1.064 191 A HN 2.291 nan 8.150 nan 0.000 0.525 192 G N -2.437 106.362 108.800 -0.001 0.000 2.684 192 G HA2 0.474 4.517 3.960 0.138 0.000 0.290 192 G HA3 0.474 4.517 3.960 0.138 0.000 0.290 192 G C 0.012 174.914 174.900 0.004 0.000 1.425 192 G CA -0.258 44.843 45.100 0.001 0.000 0.822 192 G HN 0.672 nan 8.290 nan 0.000 0.482 193 M N -0.147 119.456 119.600 0.005 0.000 2.259 193 M HA -0.175 4.388 4.480 0.138 0.000 0.188 193 M C -1.174 175.131 176.300 0.007 0.000 0.665 193 M CA 0.300 55.605 55.300 0.008 0.000 0.464 193 M CB -0.655 31.952 32.600 0.011 0.000 1.063 193 M HN 0.627 nan 8.290 nan 0.000 0.912 194 L N 2.342 123.567 121.223 0.004 0.000 2.462 194 L HA 0.750 5.173 4.340 0.138 0.000 0.255 194 L C -0.526 176.345 176.870 0.001 0.000 1.076 194 L CA 0.613 55.454 54.840 0.002 0.000 0.920 194 L CB 1.342 43.400 42.059 -0.002 0.000 1.214 194 L HN 0.332 nan 8.230 nan 0.000 0.472 195 A N 4.238 127.060 122.820 0.003 0.000 3.307 195 A HA 0.697 5.100 4.320 0.138 0.000 0.289 195 A C -2.504 175.082 177.584 0.005 0.000 1.138 195 A CA -0.681 51.357 52.037 0.003 0.000 0.860 195 A CB -0.540 18.462 19.000 0.004 0.000 1.318 195 A HN 0.527 nan 8.150 nan 0.000 0.551 196 P HA 0.375 nan 4.420 nan 0.000 0.269 196 P C -0.100 177.202 177.300 0.004 0.000 1.209 196 P CA 0.276 63.377 63.100 0.003 0.000 0.776 196 P CB 0.969 32.665 31.700 -0.006 0.000 0.876 197 S N 2.112 117.818 115.700 0.011 0.000 2.721 197 S HA 0.499 5.052 4.470 0.138 0.000 0.264 197 S C -1.122 173.490 174.600 0.020 0.000 1.161 197 S CA -0.685 57.522 58.200 0.012 0.000 1.113 197 S CB -0.394 62.815 63.200 0.015 0.000 1.079 197 S HN 0.270 nan 8.310 nan 0.000 0.479 198 L N 3.791 125.020 121.223 0.011 0.000 2.334 198 L HA 0.997 5.420 4.340 0.138 0.000 0.276 198 L C 0.205 177.087 176.870 0.020 0.000 1.014 198 L CA -0.551 54.296 54.840 0.012 0.000 0.815 198 L CB 1.854 43.897 42.059 -0.027 0.000 1.268 198 L HN 0.736 nan 8.230 nan 0.000 0.428 199 A N 0.000 122.850 122.820 0.050 0.000 2.254 199 A HA 0.000 4.403 4.320 0.138 0.000 0.244 199 A CA 0.000 52.073 52.037 0.060 0.000 0.836 199 A CB 0.000 19.035 19.000 0.058 0.000 0.831 199 A HN 0.000 nan 8.150 nan 0.000 0.486