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 1xuv_1_A DATA FIRST_RESID 11 DATA SEQUENCE NPTRITAEPG KQEIIITREF DAPRELVFKA FTDPDLYTQW IGPRGFTTAL DATA SEQUENCE KIFEPKNGGS WQYIQKDPEG NEYAFHGVNH DVTEPERIIS TFEFEGLPEK DATA SEQUENCE GHVILDTARF EALPGDRTKL TSHSVFQTIE DRDGXLQSGX EEGINDSYER DATA SEQUENCE LDELLEKXKK LEH 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 11 N HA 0.000 nan 4.740 nan 0.000 0.220 11 N C 0.000 175.443 175.510 -0.112 0.000 1.280 11 N CA 0.000 52.977 53.050 -0.122 0.000 0.885 11 N CB 0.000 38.358 38.487 -0.216 0.000 1.341 12 P HA 0.280 nan 4.420 nan 0.000 0.278 12 P C -0.627 176.632 177.300 -0.069 0.000 1.238 12 P CA -0.001 63.061 63.100 -0.064 0.000 0.794 12 P CB 0.785 32.454 31.700 -0.051 0.000 0.955 13 T N 3.334 117.877 114.554 -0.018 0.000 2.929 13 T HA 0.263 4.613 4.350 0.000 0.000 0.331 13 T C 0.362 175.073 174.700 0.019 0.000 1.120 13 T CA -0.537 61.582 62.100 0.032 0.000 0.973 13 T CB -0.002 68.942 68.868 0.127 0.000 1.036 13 T HN 0.256 nan 8.240 nan 0.000 0.502 14 R N 3.045 123.544 120.500 -0.002 0.000 2.298 14 R HA 0.510 4.850 4.340 0.000 0.000 0.310 14 R C -0.315 175.988 176.300 0.005 0.000 1.068 14 R CA -0.236 55.859 56.100 -0.008 0.000 0.957 14 R CB 0.793 31.077 30.300 -0.026 0.000 1.003 14 R HN 0.543 nan 8.270 nan 0.000 0.454 15 I N 2.194 122.764 120.570 -0.000 0.000 2.418 15 I HA 0.197 4.367 4.170 0.000 0.000 0.287 15 I C -0.316 175.795 176.117 -0.009 0.000 1.008 15 I CA -0.580 60.721 61.300 0.002 0.000 1.104 15 I CB 2.354 40.354 38.000 -0.000 0.000 1.264 15 I HN 0.491 nan 8.210 nan 0.000 0.438 16 T N 5.416 119.964 114.554 -0.010 0.000 2.756 16 T HA 0.592 4.942 4.350 0.000 0.000 0.290 16 T C 0.094 174.789 174.700 -0.008 0.000 0.985 16 T CA -0.469 61.621 62.100 -0.016 0.000 0.955 16 T CB 1.300 70.152 68.868 -0.028 0.000 0.930 16 T HN 0.690 nan 8.240 nan 0.000 0.451 17 A N 3.681 126.493 122.820 -0.013 0.000 3.317 17 A HA 0.415 4.735 4.320 0.000 0.000 0.307 17 A C 0.150 177.720 177.584 -0.022 0.000 1.003 17 A CA -0.734 51.292 52.037 -0.018 0.000 0.882 17 A CB 0.057 19.035 19.000 -0.035 0.000 1.136 17 A HN 0.798 nan 8.150 nan 0.000 0.488 18 E N 2.825 123.018 120.200 -0.013 0.000 2.502 18 E HA 0.098 4.449 4.350 0.000 0.000 0.261 18 E C -2.093 174.498 176.600 -0.015 0.000 0.974 18 E CA -1.008 55.386 56.400 -0.012 0.000 0.936 18 E CB 0.575 30.273 29.700 -0.005 0.000 0.926 18 E HN 0.475 nan 8.360 nan 0.000 0.459 19 P HA -0.015 nan 4.420 nan 0.000 0.271 19 P C 0.607 177.901 177.300 -0.010 0.000 1.216 19 P CA 0.341 63.430 63.100 -0.018 0.000 0.771 19 P CB 1.031 32.722 31.700 -0.016 0.000 0.864 20 G N 1.964 110.757 108.800 -0.011 0.000 2.195 20 G HA2 -0.202 3.758 3.960 0.000 0.000 0.246 20 G HA3 -0.202 3.758 3.960 0.000 0.000 0.246 20 G C 0.106 175.010 174.900 0.007 0.000 0.984 20 G CA -0.094 45.006 45.100 -0.001 0.000 0.633 20 G HN 0.588 nan 8.290 nan 0.000 0.525 21 K N 0.316 120.720 120.400 0.006 0.000 2.156 21 K HA 0.471 4.791 4.320 0.000 0.000 0.254 21 K C 0.900 177.518 176.600 0.029 0.000 0.950 21 K CA -0.373 55.930 56.287 0.026 0.000 0.849 21 K CB 0.993 33.513 32.500 0.033 0.000 1.100 21 K HN 0.363 nan 8.250 nan 0.000 0.434 22 Q N 1.838 121.680 119.800 0.070 0.000 2.286 22 Q HA 0.097 4.437 4.340 0.000 0.000 0.281 22 Q C -0.625 175.512 176.000 0.229 0.000 0.897 22 Q CA -0.183 55.687 55.803 0.111 0.000 1.023 22 Q CB -0.043 28.771 28.738 0.127 0.000 1.151 22 Q HN 0.589 nan 8.270 nan 0.000 0.445 23 E N 0.156 120.475 120.200 0.199 0.000 2.449 23 E HA 0.685 5.035 4.350 0.000 0.000 0.278 23 E C -1.333 175.408 176.600 0.235 0.000 0.992 23 E CA -1.144 55.445 56.400 0.314 0.000 0.807 23 E CB 1.643 31.523 29.700 0.300 0.000 1.350 23 E HN 0.211 nan 8.360 nan 0.000 0.462 24 I N 1.440 122.192 120.570 0.304 0.000 2.610 24 I HA 0.379 4.549 4.170 0.000 0.000 0.289 24 I C -0.970 175.236 176.117 0.149 0.000 1.163 24 I CA -0.763 60.649 61.300 0.187 0.000 1.044 24 I CB 1.906 40.036 38.000 0.218 0.000 1.251 24 I HN 0.486 nan 8.210 nan 0.000 0.424 25 I N 6.619 127.210 120.570 0.036 0.000 2.433 25 I HA 0.537 4.708 4.170 0.000 0.000 0.292 25 I C -0.654 175.463 176.117 0.001 0.000 1.001 25 I CA -0.609 60.671 61.300 -0.033 0.000 1.119 25 I CB 2.076 39.987 38.000 -0.147 0.000 1.289 25 I HN 0.340 nan 8.210 nan 0.000 0.438 26 I N 4.869 125.453 120.570 0.024 0.000 2.498 26 I HA 0.362 4.532 4.170 0.000 0.000 0.290 26 I C -0.208 175.932 176.117 0.038 0.000 1.032 26 I CA -0.440 60.894 61.300 0.056 0.000 1.073 26 I CB 2.443 40.517 38.000 0.124 0.000 1.251 26 I HN 0.568 nan 8.210 nan 0.000 0.426 27 T N 3.326 117.886 114.554 0.011 0.000 2.885 27 T HA 0.722 5.072 4.350 0.000 0.000 0.285 27 T C -0.479 174.175 174.700 -0.077 0.000 1.019 27 T CA -0.850 61.223 62.100 -0.044 0.000 1.010 27 T CB 2.567 71.397 68.868 -0.063 0.000 1.022 27 T HN 0.525 nan 8.240 nan 0.000 0.466 28 R N 1.367 121.753 120.500 -0.190 0.000 2.563 28 R HA 0.280 4.620 4.340 0.000 0.000 0.262 28 R C -1.370 174.600 176.300 -0.551 0.000 1.128 28 R CA -0.343 55.525 56.100 -0.386 0.000 0.969 28 R CB 2.282 32.247 30.300 -0.558 0.000 1.251 28 R HN 0.958 nan 8.270 nan 0.000 0.442 29 E N 2.232 122.092 120.200 -0.567 0.000 2.227 29 E HA 0.540 4.890 4.350 0.000 0.000 0.268 29 E C -0.812 175.305 176.600 -0.806 0.000 0.990 29 E CA -0.496 55.620 56.400 -0.472 0.000 0.856 29 E CB 1.341 30.900 29.700 -0.235 0.000 1.159 29 E HN 0.211 nan 8.360 nan 0.000 0.401 30 F N 0.279 120.174 119.950 -0.092 0.000 2.588 30 F HA 0.203 4.730 4.527 0.000 0.000 0.310 30 F C -0.045 175.728 175.800 -0.046 0.000 1.082 30 F CA -0.942 57.008 58.000 -0.083 0.000 0.929 30 F CB 1.652 40.595 39.000 -0.095 0.000 1.254 30 F HN 0.260 nan 8.300 nan 0.000 0.455 31 D N 2.928 123.415 120.400 0.146 0.000 2.994 31 D HA 0.480 5.120 4.640 0.000 0.000 0.240 31 D C -0.336 176.016 176.300 0.086 0.000 1.195 31 D CA 0.342 54.392 54.000 0.082 0.000 0.957 31 D CB 0.302 41.132 40.800 0.050 0.000 1.105 31 D HN 0.568 nan 8.370 nan 0.000 0.477 32 A N 1.637 124.517 122.820 0.100 0.000 2.608 32 A HA 0.543 4.863 4.320 0.000 0.000 0.292 32 A C -2.884 174.743 177.584 0.071 0.000 1.066 32 A CA -1.260 50.819 52.037 0.069 0.000 0.676 32 A CB 1.813 20.836 19.000 0.038 0.000 1.277 32 A HN -0.100 nan 8.150 nan 0.000 0.413 33 P HA 0.116 nan 4.420 nan 0.000 0.271 33 P C 0.535 177.867 177.300 0.053 0.000 1.216 33 P CA -0.192 62.938 63.100 0.050 0.000 0.776 33 P CB 0.648 32.370 31.700 0.037 0.000 0.881 34 R N 2.631 123.174 120.500 0.071 0.000 2.200 34 R HA -0.161 4.179 4.340 0.000 0.000 0.234 34 R C 1.176 177.495 176.300 0.032 0.000 1.127 34 R CA 1.242 57.400 56.100 0.095 0.000 0.989 34 R CB -0.680 29.702 30.300 0.137 0.000 0.869 34 R HN 0.363 nan 8.270 nan 0.000 0.459 35 E N 1.343 121.545 120.200 0.004 0.000 2.077 35 E HA -0.174 4.176 4.350 0.000 0.000 0.193 35 E C 1.950 178.561 176.600 0.019 0.000 0.989 35 E CA 0.813 57.203 56.400 -0.016 0.000 0.800 35 E CB -0.340 29.346 29.700 -0.025 0.000 0.746 35 E HN 0.293 nan 8.360 nan 0.000 0.452 36 L N 0.860 122.089 121.223 0.010 0.000 2.072 36 L HA -0.088 4.252 4.340 0.000 0.000 0.205 36 L C 2.517 179.379 176.870 -0.014 0.000 1.079 36 L CA 0.867 55.705 54.840 -0.003 0.000 0.752 36 L CB -0.450 41.598 42.059 -0.020 0.000 0.906 36 L HN -0.073 nan 8.230 nan 0.000 0.436 37 V N -1.142 118.759 119.914 -0.022 0.000 2.295 37 V HA -0.322 3.798 4.120 0.000 0.000 0.246 37 V C 2.291 178.411 176.094 0.043 0.000 1.049 37 V CA 1.892 64.162 62.300 -0.050 0.000 1.024 37 V CB -0.827 30.986 31.823 -0.017 0.000 0.648 37 V HN 0.346 nan 8.190 nan 0.000 0.447 38 F N 1.111 120.899 119.950 -0.270 0.000 2.126 38 F HA -0.224 4.303 4.527 0.000 0.000 0.299 38 F C 2.532 178.279 175.800 -0.088 0.000 1.096 38 F CA 2.341 60.049 58.000 -0.486 0.000 1.255 38 F CB -0.196 38.449 39.000 -0.591 0.000 0.997 38 F HN 0.010 nan 8.300 nan 0.000 0.479 39 K N 0.229 120.715 120.400 0.145 0.000 2.103 39 K HA -0.179 4.141 4.320 0.000 0.000 0.207 39 K C 2.155 178.832 176.600 0.129 0.000 1.048 39 K CA 1.204 57.570 56.287 0.133 0.000 0.930 39 K CB -0.401 32.153 32.500 0.090 0.000 0.716 39 K HN 0.291 nan 8.250 nan 0.000 0.444 40 A N 0.079 122.966 122.820 0.111 0.000 2.019 40 A HA -0.115 4.205 4.320 0.000 0.000 0.219 40 A C 1.714 179.507 177.584 0.348 0.000 1.164 40 A CA 1.151 53.268 52.037 0.133 0.000 0.644 40 A CB -0.559 18.352 19.000 -0.149 0.000 0.805 40 A HN 0.372 nan 8.150 nan 0.000 0.449 41 F N -0.064 119.985 119.950 0.166 0.000 2.473 41 F HA -0.000 4.527 4.527 0.000 0.000 0.294 41 F C 2.570 178.384 175.800 0.023 0.000 1.103 41 F CA 1.660 59.795 58.000 0.225 0.000 1.442 41 F CB 0.041 38.998 39.000 -0.072 0.000 1.097 41 F HN 0.324 nan 8.300 nan 0.000 0.547 42 T N -4.449 110.187 114.554 0.137 0.000 3.001 42 T HA 0.063 4.414 4.350 0.000 0.000 0.251 42 T C 0.408 175.274 174.700 0.277 0.000 1.040 42 T CA -0.171 62.005 62.100 0.127 0.000 0.985 42 T CB -0.057 68.838 68.868 0.044 0.000 1.011 42 T HN -0.078 nan 8.240 nan 0.000 0.509 43 D N 2.684 123.222 120.400 0.231 0.000 2.347 43 D HA 0.289 4.929 4.640 0.000 0.000 0.235 43 D C -1.753 174.615 176.300 0.113 0.000 1.149 43 D CA -2.365 51.742 54.000 0.180 0.000 0.850 43 D CB 2.040 42.911 40.800 0.119 0.000 1.061 43 D HN -0.046 nan 8.370 nan 0.000 0.487 44 P HA -0.163 nan 4.420 nan 0.000 0.217 44 P C 0.653 177.858 177.300 -0.157 0.000 1.162 44 P CA 1.137 64.094 63.100 -0.239 0.000 0.901 44 P CB 0.309 31.983 31.700 -0.045 0.000 0.793 45 D N -1.465 118.909 120.400 -0.044 0.000 2.350 45 D HA -0.044 4.596 4.640 0.000 0.000 0.216 45 D C 1.834 178.124 176.300 -0.016 0.000 0.968 45 D CA 0.871 54.853 54.000 -0.031 0.000 0.894 45 D CB -0.107 40.692 40.800 -0.002 0.000 0.909 45 D HN 0.274 nan 8.370 nan 0.000 0.520 46 L N -1.077 120.157 121.223 0.019 0.000 2.388 46 L HA -0.005 4.335 4.340 0.000 0.000 0.209 46 L C 2.238 179.169 176.870 0.101 0.000 1.061 46 L CA 0.009 54.893 54.840 0.073 0.000 0.834 46 L CB -0.284 41.840 42.059 0.108 0.000 1.029 46 L HN -0.109 nan 8.230 nan 0.000 0.473 47 Y N 1.933 122.154 120.300 -0.131 0.000 2.114 47 Y HA -0.352 4.198 4.550 0.000 0.000 0.282 47 Y C 2.876 178.420 175.900 -0.593 0.000 1.165 47 Y CA 2.304 60.187 58.100 -0.361 0.000 1.148 47 Y CB -0.537 37.618 38.460 -0.508 0.000 0.972 47 Y HN 0.304 nan 8.280 nan 0.000 0.504 48 T N -2.228 112.098 114.554 -0.381 0.000 3.051 48 T HA -0.164 4.186 4.350 0.000 0.000 0.269 48 T C 1.461 175.960 174.700 -0.335 0.000 1.127 48 T CA 1.427 63.274 62.100 -0.421 0.000 1.107 48 T CB -0.312 68.408 68.868 -0.247 0.000 0.898 48 T HN 0.522 nan 8.240 nan 0.000 0.517 49 Q N -0.430 119.238 119.800 -0.219 0.000 2.432 49 Q HA 0.114 4.454 4.340 0.000 0.000 0.205 49 Q C 1.651 177.629 176.000 -0.037 0.000 0.945 49 Q CA 0.647 56.397 55.803 -0.090 0.000 0.924 49 Q CB 0.049 28.789 28.738 0.002 0.000 1.016 49 Q HN 0.963 nan 8.270 nan 0.000 0.503 50 W N -1.431 119.701 121.300 -0.279 0.000 2.520 50 W HA 0.361 5.021 4.660 0.000 0.000 0.272 50 W C 0.132 176.439 176.519 -0.352 0.000 0.984 50 W CA -0.590 56.598 57.345 -0.262 0.000 1.314 50 W CB -0.189 29.131 29.460 -0.234 0.000 0.945 50 W HN -0.127 nan 8.180 nan 0.000 0.596 51 I N 3.209 122.960 120.570 -1.364 0.000 2.836 51 I HA 0.448 4.618 4.170 0.000 0.000 0.285 51 I C 0.987 176.656 176.117 -0.746 0.000 1.174 51 I CA 1.949 62.382 61.300 -1.446 0.000 1.405 51 I CB 0.297 37.150 38.000 -1.912 0.000 1.385 51 I HN 0.385 nan 8.210 nan 0.000 0.594 52 G N 6.139 114.565 108.800 -0.623 0.000 2.755 52 G HA2 -0.104 3.856 3.960 0.000 0.000 0.686 52 G HA3 -0.104 3.856 3.960 0.000 0.000 0.686 52 G C -2.809 171.862 174.900 -0.383 0.000 1.427 52 G CA -0.572 44.251 45.100 -0.461 0.000 0.873 52 G HN 0.672 nan 8.290 nan 0.000 0.580 53 P HA 0.366 nan 4.420 nan 0.000 0.272 53 P C 0.287 177.491 177.300 -0.159 0.000 1.230 53 P CA -0.539 62.317 63.100 -0.407 0.000 0.788 53 P CB 0.706 32.021 31.700 -0.641 0.000 0.949 54 R N 1.292 121.763 120.500 -0.047 0.000 2.638 54 R HA 0.206 4.546 4.340 0.000 0.000 0.268 54 R C 1.467 177.882 176.300 0.192 0.000 1.006 54 R CA 1.885 58.018 56.100 0.055 0.000 1.088 54 R CB -1.408 28.913 30.300 0.035 0.000 0.950 54 R HN 0.873 nan 8.270 nan 0.000 0.419 55 G N 1.957 110.855 108.800 0.164 0.000 2.179 55 G HA2 -0.282 3.678 3.960 0.000 0.000 0.260 55 G HA3 -0.282 3.678 3.960 0.000 0.000 0.260 55 G C -0.250 174.757 174.900 0.178 0.000 0.977 55 G CA 0.209 45.404 45.100 0.158 0.000 0.641 55 G HN 0.441 nan 8.290 nan 0.000 0.533 56 F N 1.231 121.166 119.950 -0.024 0.000 2.425 56 F HA 0.684 5.211 4.527 0.000 0.000 0.331 56 F C 0.813 176.596 175.800 -0.027 0.000 1.085 56 F CA -0.383 57.611 58.000 -0.011 0.000 1.028 56 F CB 2.057 41.033 39.000 -0.039 0.000 1.177 56 F HN -0.074 nan 8.300 nan 0.000 0.487 57 T N 1.389 116.019 114.554 0.126 0.000 2.823 57 T HA 0.519 4.869 4.350 0.000 0.000 0.279 57 T C -0.572 174.179 174.700 0.085 0.000 0.998 57 T CA -0.589 61.548 62.100 0.060 0.000 0.994 57 T CB 1.253 70.137 68.868 0.026 0.000 0.960 57 T HN 0.460 nan 8.240 nan 0.000 0.448 58 T N 2.579 117.134 114.554 0.002 0.000 2.812 58 T HA 0.697 5.047 4.350 0.000 0.000 0.282 58 T C -0.579 174.115 174.700 -0.010 0.000 0.990 58 T CA -0.612 61.478 62.100 -0.016 0.000 0.960 58 T CB 1.315 70.033 68.868 -0.249 0.000 0.948 58 T HN 0.726 nan 8.240 nan 0.000 0.438 59 A N 3.925 126.795 122.820 0.085 0.000 2.331 59 A HA 0.796 5.116 4.320 0.000 0.000 0.320 59 A C -0.430 177.247 177.584 0.155 0.000 1.138 59 A CA -0.741 51.345 52.037 0.082 0.000 0.790 59 A CB 0.615 19.667 19.000 0.086 0.000 1.206 59 A HN 0.844 nan 8.150 nan 0.000 0.470 60 L N 2.473 123.764 121.223 0.114 0.000 2.350 60 L HA 0.382 4.722 4.340 0.000 0.000 0.275 60 L C 1.034 178.014 176.870 0.183 0.000 1.099 60 L CA -0.505 54.449 54.840 0.190 0.000 0.808 60 L CB 1.160 43.273 42.059 0.089 0.000 1.149 60 L HN 0.826 nan 8.230 nan 0.000 0.442 61 K N 2.396 122.932 120.400 0.228 0.000 2.329 61 K HA 0.394 4.714 4.320 0.000 0.000 0.198 61 K C -0.075 176.622 176.600 0.163 0.000 1.085 61 K CA 0.467 56.849 56.287 0.159 0.000 0.961 61 K CB 1.184 33.760 32.500 0.127 0.000 0.971 61 K HN 0.371 nan 8.250 nan 0.000 0.502 62 I N 0.155 120.866 120.570 0.236 0.000 2.692 62 I HA 0.298 4.468 4.170 0.000 0.000 0.293 62 I C -1.554 174.808 176.117 0.409 0.000 1.200 62 I CA -0.771 60.669 61.300 0.234 0.000 1.036 62 I CB 2.092 40.179 38.000 0.145 0.000 1.258 62 I HN -0.101 nan 8.210 nan 0.000 0.421 63 F N 4.694 124.738 119.950 0.155 0.000 3.152 63 F HA 0.363 4.890 4.527 0.000 0.000 0.367 63 F C -0.723 175.141 175.800 0.108 0.000 1.272 63 F CA -0.230 57.865 58.000 0.159 0.000 1.172 63 F CB 1.182 40.246 39.000 0.106 0.000 1.552 63 F HN 0.431 nan 8.300 nan 0.000 0.616 64 E N 7.050 127.136 120.200 -0.190 0.000 2.489 64 E HA 0.263 4.613 4.350 0.000 0.000 0.232 64 E C -2.372 174.075 176.600 -0.256 0.000 0.990 64 E CA -1.907 54.406 56.400 -0.145 0.000 0.768 64 E CB 1.171 30.857 29.700 -0.024 0.000 1.270 64 E HN 0.208 nan 8.360 nan 0.000 0.423 65 P HA -0.040 nan 4.420 nan 0.000 0.231 65 P C -1.095 176.153 177.300 -0.086 0.000 1.756 65 P CA 0.242 63.168 63.100 -0.290 0.000 0.990 65 P CB -0.451 31.076 31.700 -0.290 0.000 1.973 66 K N -0.386 119.982 120.400 -0.053 0.000 2.555 66 K HA 0.418 4.738 4.320 0.000 0.000 0.279 66 K C -0.809 175.791 176.600 -0.001 0.000 0.986 66 K CA -1.130 55.153 56.287 -0.007 0.000 0.880 66 K CB 0.525 33.021 32.500 -0.006 0.000 1.474 66 K HN -0.326 nan 8.250 nan 0.000 0.433 67 N N 0.364 119.062 118.700 -0.003 0.000 2.357 67 N HA 0.163 4.903 4.740 0.000 0.000 0.257 67 N C 0.948 176.440 175.510 -0.029 0.000 1.250 67 N CA 2.033 55.066 53.050 -0.029 0.000 0.862 67 N CB 0.450 38.904 38.487 -0.055 0.000 1.066 67 N HN 0.940 nan 8.380 nan 0.000 0.468 68 G N 0.334 109.117 108.800 -0.029 0.000 2.184 68 G HA2 -0.210 3.750 3.960 0.000 0.000 0.264 68 G HA3 -0.210 3.750 3.960 0.000 0.000 0.264 68 G C 0.530 175.433 174.900 0.006 0.000 0.975 68 G CA 0.161 45.253 45.100 -0.014 0.000 0.642 68 G HN 0.880 nan 8.290 nan 0.000 0.536 69 G N -0.355 108.454 108.800 0.015 0.000 2.476 69 G HA2 0.581 4.541 3.960 0.000 0.000 0.269 69 G HA3 0.581 4.541 3.960 0.000 0.000 0.269 69 G C 0.075 175.004 174.900 0.049 0.000 1.195 69 G CA 0.714 45.824 45.100 0.018 0.000 0.843 69 G HN 0.671 nan 8.290 nan 0.000 0.545 70 S N 0.534 116.257 115.700 0.038 0.000 2.638 70 S HA 0.760 5.230 4.470 0.000 0.000 0.298 70 S C -0.713 173.956 174.600 0.115 0.000 1.111 70 S CA -0.597 57.613 58.200 0.017 0.000 1.027 70 S CB 1.146 64.329 63.200 -0.027 0.000 1.064 70 S HN 0.699 nan 8.310 nan 0.000 0.525 71 W N 1.139 122.465 121.300 0.045 0.000 3.107 71 W HA 0.723 5.383 4.660 0.000 0.000 0.331 71 W C -1.604 175.011 176.519 0.159 0.000 1.204 71 W CA -0.768 56.644 57.345 0.111 0.000 1.184 71 W CB 1.196 30.713 29.460 0.096 0.000 1.421 71 W HN 0.694 nan 8.180 nan 0.000 0.544 72 Q N 2.875 122.976 119.800 0.501 0.000 2.364 72 Q HA 0.369 4.709 4.340 0.000 0.000 0.257 72 Q C -2.196 174.072 176.000 0.447 0.000 0.956 72 Q CA -0.457 55.509 55.803 0.272 0.000 0.924 72 Q CB 2.465 31.241 28.738 0.063 0.000 1.413 72 Q HN 0.583 nan 8.270 nan 0.000 0.418 73 Y N 1.459 122.037 120.300 0.464 0.000 2.615 73 Y HA 0.839 5.389 4.550 0.000 0.000 0.341 73 Y C -1.372 174.753 175.900 0.375 0.000 1.089 73 Y CA -1.269 57.050 58.100 0.366 0.000 1.049 73 Y CB 1.571 40.238 38.460 0.345 0.000 1.296 73 Y HN 0.433 nan 8.280 nan 0.000 0.470 74 I N 2.574 123.475 120.570 0.552 0.000 2.466 74 I HA 0.337 4.507 4.170 0.000 0.000 0.289 74 I C -0.963 175.437 176.117 0.472 0.000 1.026 74 I CA -0.832 60.738 61.300 0.450 0.000 1.078 74 I CB 2.116 40.261 38.000 0.241 0.000 1.249 74 I HN 0.657 nan 8.210 nan 0.000 0.429 75 Q N 5.031 125.185 119.800 0.591 0.000 2.266 75 Q HA 0.573 4.913 4.340 0.000 0.000 0.261 75 Q C -1.218 175.062 176.000 0.467 0.000 0.985 75 Q CA -1.137 54.984 55.803 0.531 0.000 0.873 75 Q CB 2.536 31.685 28.738 0.685 0.000 1.306 75 Q HN 0.334 nan 8.270 nan 0.000 0.447 76 K N 1.731 122.288 120.400 0.263 0.000 2.345 76 K HA 0.217 4.537 4.320 0.000 0.000 0.255 76 K C -0.998 175.461 176.600 -0.236 0.000 0.934 76 K CA -0.787 55.544 56.287 0.073 0.000 0.801 76 K CB 1.219 33.729 32.500 0.016 0.000 1.137 76 K HN 0.553 nan 8.250 nan 0.000 0.424 77 D N 2.149 122.306 120.400 -0.405 0.000 2.377 77 D HA 0.087 4.727 4.640 0.000 0.000 0.245 77 D C -1.793 174.264 176.300 -0.404 0.000 1.196 77 D CA -1.722 51.729 54.000 -0.916 0.000 0.962 77 D CB 0.429 40.911 40.800 -0.529 0.000 1.127 77 D HN 0.251 nan 8.370 nan 0.000 0.471 78 P HA 0.039 nan 4.420 nan 0.000 0.286 78 P C -0.290 176.958 177.300 -0.086 0.000 1.577 78 P CA 0.535 63.554 63.100 -0.134 0.000 0.805 78 P CB -0.137 31.519 31.700 -0.072 0.000 1.706 79 E N -1.639 118.505 120.200 -0.094 0.000 2.652 79 E HA 0.236 4.586 4.350 0.000 0.000 0.197 79 E C 1.251 177.819 176.600 -0.053 0.000 0.936 79 E CA 0.517 56.884 56.400 -0.055 0.000 1.638 79 E CB 0.420 30.098 29.700 -0.037 0.000 1.884 79 E HN 0.259 nan 8.360 nan 0.000 1.005 80 G N 0.790 109.549 108.800 -0.069 0.000 2.935 80 G HA2 -0.140 3.821 3.960 0.000 0.000 0.213 80 G HA3 -0.140 3.821 3.960 0.000 0.000 0.213 80 G C -0.221 174.631 174.900 -0.080 0.000 0.984 80 G CA -0.615 44.448 45.100 -0.061 0.000 0.790 80 G HN 0.006 nan 8.290 nan 0.000 0.538 81 N N 1.815 120.455 118.700 -0.099 0.000 2.454 81 N HA 0.294 5.034 4.740 0.000 0.000 0.254 81 N C -0.148 175.191 175.510 -0.285 0.000 1.228 81 N CA 0.659 53.594 53.050 -0.192 0.000 0.900 81 N CB 0.804 39.188 38.487 -0.172 0.000 1.089 81 N HN 0.560 nan 8.380 nan 0.000 0.449 82 E N 1.164 121.137 120.200 -0.379 0.000 2.207 82 E HA 0.374 4.724 4.350 0.000 0.000 0.270 82 E C -1.060 175.251 176.600 -0.480 0.000 0.927 82 E CA -0.554 55.690 56.400 -0.261 0.000 0.799 82 E CB 1.294 30.936 29.700 -0.097 0.000 1.172 82 E HN 0.433 nan 8.360 nan 0.000 0.404 83 Y N 0.272 120.707 120.300 0.225 0.000 2.327 83 Y HA 0.475 5.026 4.550 0.000 0.000 0.325 83 Y C -0.226 175.732 175.900 0.097 0.000 0.999 83 Y CA -0.971 57.279 58.100 0.250 0.000 1.195 83 Y CB 1.775 40.497 38.460 0.437 0.000 1.132 83 Y HN 0.521 nan 8.280 nan 0.000 0.455 84 A N 4.070 126.860 122.820 -0.051 0.000 2.305 84 A HA 0.906 5.226 4.320 0.000 0.000 0.322 84 A C -1.312 176.024 177.584 -0.413 0.000 1.187 84 A CA -0.413 51.568 52.037 -0.093 0.000 0.825 84 A CB 0.371 19.326 19.000 -0.075 0.000 1.164 84 A HN 0.625 nan 8.150 nan 0.000 0.498 85 F N 1.788 121.702 119.950 -0.059 0.000 2.599 85 F HA 0.652 5.179 4.527 0.000 0.000 0.311 85 F C 0.338 175.889 175.800 -0.416 0.000 1.076 85 F CA -0.388 57.439 58.000 -0.289 0.000 0.937 85 F CB 2.244 40.932 39.000 -0.521 0.000 1.282 85 F HN 0.829 nan 8.300 nan 0.000 0.460 86 H N -0.509 118.194 119.070 -0.612 0.000 3.014 86 H HA 0.872 5.428 4.556 0.000 0.000 0.337 86 H C -1.238 173.236 175.328 -1.424 0.000 1.320 86 H CA -1.165 54.225 56.048 -1.097 0.000 1.128 86 H CB 1.547 30.963 29.762 -0.577 0.000 1.862 86 H HN 0.931 nan 8.280 nan 0.000 0.536 87 G N -0.293 107.424 108.800 -1.805 0.000 2.488 87 G HA2 0.499 4.459 3.960 0.000 0.000 0.301 87 G HA3 0.499 4.459 3.960 0.000 0.000 0.301 87 G C -1.353 173.114 174.900 -0.721 0.000 1.339 87 G CA -0.197 44.269 45.100 -1.057 0.000 0.803 87 G HN 1.109 nan 8.290 nan 0.000 0.482 88 V N -2.067 117.762 119.914 -0.143 0.000 2.789 88 V HA 0.712 4.832 4.120 0.000 0.000 0.311 88 V C -1.063 175.161 176.094 0.217 0.000 1.073 88 V CA -1.451 60.866 62.300 0.028 0.000 0.921 88 V CB 1.978 33.811 31.823 0.016 0.000 1.009 88 V HN 0.579 nan 8.190 nan 0.000 0.426 89 N N 2.064 120.900 118.700 0.227 0.000 2.422 89 N HA 0.246 4.986 4.740 0.000 0.000 0.264 89 N C 0.483 176.087 175.510 0.158 0.000 1.063 89 N CA 0.069 53.246 53.050 0.211 0.000 0.959 89 N CB 1.321 39.891 38.487 0.140 0.000 1.087 89 N HN 1.060 nan 8.380 nan 0.000 0.483 90 H N 1.482 120.609 119.070 0.095 0.000 2.372 90 H HA 0.021 4.577 4.556 0.000 0.000 0.301 90 H C -0.480 174.885 175.328 0.062 0.000 1.065 90 H CA 1.202 57.289 56.048 0.066 0.000 1.364 90 H CB 0.503 30.300 29.762 0.059 0.000 1.406 90 H HN 0.617 nan 8.280 nan 0.000 0.521 91 D N -0.605 119.890 120.400 0.159 0.000 2.927 91 D HA 0.283 4.923 4.640 0.000 0.000 0.219 91 D C -1.791 174.590 176.300 0.136 0.000 1.248 91 D CA -0.648 53.413 54.000 0.101 0.000 0.861 91 D CB 1.840 42.743 40.800 0.172 0.000 1.677 91 D HN -0.014 nan 8.370 nan 0.000 0.511 92 V N 3.257 123.240 119.914 0.115 0.000 2.462 92 V HA 0.496 4.616 4.120 0.000 0.000 0.288 92 V C -0.513 175.680 176.094 0.164 0.000 1.020 92 V CA -0.542 61.868 62.300 0.183 0.000 0.857 92 V CB 1.728 33.630 31.823 0.133 0.000 1.013 92 V HN 0.718 nan 8.190 nan 0.000 0.431 93 T N 3.883 118.543 114.554 0.176 0.000 2.892 93 T HA 0.286 4.636 4.350 0.000 0.000 0.311 93 T C -0.345 174.193 174.700 -0.270 0.000 1.033 93 T CA -0.357 61.741 62.100 -0.003 0.000 0.991 93 T CB 1.293 70.167 68.868 0.010 0.000 0.981 93 T HN 0.619 nan 8.240 nan 0.000 0.457 94 E N 4.801 124.686 120.200 -0.525 0.000 2.316 94 E HA 0.159 4.509 4.350 0.000 0.000 0.275 94 E C -1.918 174.285 176.600 -0.661 0.000 1.029 94 E CA -1.606 54.091 56.400 -1.172 0.000 0.871 94 E CB 1.105 30.344 29.700 -0.767 0.000 1.022 94 E HN 0.308 nan 8.360 nan 0.000 0.418 95 P HA 0.254 nan 4.420 nan 0.000 0.279 95 P C -0.005 177.029 177.300 -0.443 0.000 1.819 95 P CA -0.188 62.288 63.100 -1.041 0.000 1.258 95 P CB 0.659 32.051 31.700 -0.513 0.000 1.656 96 E N 1.371 121.411 120.200 -0.267 0.000 2.042 96 E HA -0.004 4.346 4.350 0.000 0.000 0.189 96 E C 1.176 177.972 176.600 0.326 0.000 0.974 96 E CA 1.012 57.445 56.400 0.056 0.000 0.806 96 E CB 0.333 30.040 29.700 0.012 0.000 0.769 96 E HN 0.483 nan 8.360 nan 0.000 0.451 97 R N -0.706 120.030 120.500 0.394 0.000 2.741 97 R HA 0.536 4.876 4.340 0.000 0.000 0.276 97 R C -1.610 174.961 176.300 0.452 0.000 1.028 97 R CA -0.575 55.812 56.100 0.478 0.000 0.865 97 R CB 0.566 31.014 30.300 0.246 0.000 1.268 97 R HN -0.058 nan 8.270 nan 0.000 0.475 98 I N 1.905 122.677 120.570 0.337 0.000 2.571 98 I HA 0.449 4.620 4.170 0.000 0.000 0.289 98 I C -0.809 175.411 176.117 0.173 0.000 1.115 98 I CA -0.841 60.594 61.300 0.225 0.000 1.045 98 I CB 2.323 40.406 38.000 0.137 0.000 1.238 98 I HN 0.438 nan 8.210 nan 0.000 0.424 99 I N 5.482 126.157 120.570 0.175 0.000 2.466 99 I HA 0.545 4.715 4.170 0.000 0.000 0.289 99 I C -0.371 175.867 176.117 0.200 0.000 1.026 99 I CA -0.188 61.209 61.300 0.161 0.000 1.078 99 I CB 2.021 40.115 38.000 0.157 0.000 1.249 99 I HN 0.671 nan 8.210 nan 0.000 0.429 100 S N 2.434 118.252 115.700 0.196 0.000 2.588 100 S HA 0.601 5.071 4.470 0.000 0.000 0.269 100 S C -0.439 174.321 174.600 0.267 0.000 1.157 100 S CA -0.824 57.539 58.200 0.272 0.000 0.824 100 S CB 1.770 65.208 63.200 0.398 0.000 1.126 100 S HN 0.623 nan 8.310 nan 0.000 0.464 101 T N -0.794 113.923 114.554 0.271 0.000 2.874 101 T HA 0.729 5.079 4.350 0.000 0.000 0.281 101 T C -0.753 174.178 174.700 0.385 0.000 0.994 101 T CA -0.530 61.694 62.100 0.206 0.000 1.015 101 T CB 0.631 69.544 68.868 0.074 0.000 1.028 101 T HN 1.068 nan 8.240 nan 0.000 0.523 102 F N 0.209 120.221 119.950 0.103 0.000 2.605 102 F HA 0.570 5.097 4.527 0.000 0.000 0.320 102 F C -0.993 174.827 175.800 0.033 0.000 1.159 102 F CA -0.790 57.327 58.000 0.195 0.000 0.999 102 F CB 1.757 40.916 39.000 0.266 0.000 1.258 102 F HN 0.911 nan 8.300 nan 0.000 0.464 103 E N 5.897 125.882 120.200 -0.359 0.000 2.275 103 E HA 0.332 4.682 4.350 0.000 0.000 0.270 103 E C -2.069 174.410 176.600 -0.200 0.000 0.882 103 E CA -0.859 55.406 56.400 -0.226 0.000 0.758 103 E CB 1.694 31.121 29.700 -0.455 0.000 1.195 103 E HN 0.501 nan 8.360 nan 0.000 0.419 104 F N 4.241 124.154 119.950 -0.060 0.000 2.391 104 F HA 0.300 4.827 4.527 0.000 0.000 0.359 104 F C 0.499 176.198 175.800 -0.168 0.000 1.122 104 F CA -0.725 57.189 58.000 -0.142 0.000 1.120 104 F CB 1.020 40.099 39.000 0.132 0.000 1.142 104 F HN 0.606 nan 8.300 nan 0.000 0.483 105 E N 2.962 122.843 120.200 -0.532 0.000 2.516 105 E HA -0.005 4.345 4.350 0.000 0.000 0.199 105 E C 1.795 177.940 176.600 -0.758 0.000 1.069 105 E CA 0.589 56.703 56.400 -0.477 0.000 0.876 105 E CB 0.103 29.646 29.700 -0.262 0.000 0.843 105 E HN 0.928 nan 8.360 nan 0.000 0.530 106 G N 0.852 108.641 108.800 -1.686 0.000 2.985 106 G HA2 0.054 4.014 3.960 0.000 0.000 0.209 106 G HA3 0.054 4.014 3.960 0.000 0.000 0.209 106 G C 0.564 175.011 174.900 -0.754 0.000 1.165 106 G CA -0.244 44.064 45.100 -1.320 0.000 0.776 106 G HN 0.027 nan 8.290 nan 0.000 0.541 107 L N 0.987 121.833 121.223 -0.628 0.000 2.417 107 L HA 0.208 4.548 4.340 0.000 0.000 0.268 107 L C -0.600 176.180 176.870 -0.151 0.000 1.158 107 L CA -1.639 53.073 54.840 -0.213 0.000 0.819 107 L CB 1.223 43.222 42.059 -0.101 0.000 1.112 107 L HN -0.035 nan 8.230 nan 0.000 0.458 108 P HA -0.077 nan 4.420 nan 0.000 0.216 108 P C -0.099 177.184 177.300 -0.028 0.000 1.153 108 P CA 1.124 64.191 63.100 -0.054 0.000 0.844 108 P CB 0.349 32.031 31.700 -0.030 0.000 0.787 109 E N 0.483 120.683 120.200 -0.002 0.000 2.191 109 E HA 0.254 4.604 4.350 0.000 0.000 0.278 109 E C 0.059 176.739 176.600 0.133 0.000 0.972 109 E CA -0.910 55.533 56.400 0.072 0.000 0.804 109 E CB 1.156 30.941 29.700 0.143 0.000 1.110 109 E HN -0.020 nan 8.360 nan 0.000 0.394 110 K N 0.367 120.825 120.400 0.097 0.000 2.098 110 K HA 0.374 4.694 4.320 0.000 0.000 0.244 110 K C 0.965 177.627 176.600 0.103 0.000 1.014 110 K CA -0.012 56.327 56.287 0.086 0.000 0.917 110 K CB 1.019 33.536 32.500 0.029 0.000 1.072 110 K HN 0.861 nan 8.250 nan 0.000 0.477 111 G N 0.443 109.278 108.800 0.059 0.000 2.194 111 G HA2 -0.196 3.764 3.960 0.000 0.000 0.236 111 G HA3 -0.196 3.764 3.960 0.000 0.000 0.236 111 G C -0.170 174.685 174.900 -0.076 0.000 0.987 111 G CA -0.245 44.841 45.100 -0.023 0.000 0.635 111 G HN 0.643 nan 8.290 nan 0.000 0.520 112 H N 0.709 119.809 119.070 0.050 0.000 2.969 112 H HA 0.475 5.031 4.556 0.000 0.000 0.269 112 H C -0.330 175.053 175.328 0.091 0.000 1.223 112 H CA 0.282 56.383 56.048 0.089 0.000 1.400 112 H CB 0.910 30.746 29.762 0.125 0.000 1.500 112 H HN 0.148 nan 8.280 nan 0.000 0.486 113 V N 5.853 125.836 119.914 0.114 0.000 2.680 113 V HA 0.369 4.489 4.120 0.000 0.000 0.309 113 V C 0.386 176.512 176.094 0.054 0.000 1.052 113 V CA -0.759 61.591 62.300 0.083 0.000 0.908 113 V CB 2.464 34.298 31.823 0.019 0.000 1.001 113 V HN 0.520 nan 8.190 nan 0.000 0.431 114 I N 4.023 124.621 120.570 0.047 0.000 2.562 114 I HA 0.490 4.660 4.170 0.000 0.000 0.301 114 I C -0.937 175.140 176.117 -0.067 0.000 1.003 114 I CA -0.885 60.335 61.300 -0.133 0.000 1.127 114 I CB 1.982 39.760 38.000 -0.370 0.000 1.304 114 I HN 0.374 nan 8.210 nan 0.000 0.446 115 L N 4.916 126.057 121.223 -0.136 0.000 2.280 115 L HA 0.492 4.832 4.340 0.000 0.000 0.287 115 L C -1.014 175.789 176.870 -0.112 0.000 1.023 115 L CA 0.059 54.852 54.840 -0.080 0.000 0.819 115 L CB 0.763 42.760 42.059 -0.102 0.000 1.212 115 L HN 0.421 nan 8.230 nan 0.000 0.420 116 D N 3.084 123.471 120.400 -0.022 0.000 2.192 116 D HA 0.510 5.150 4.640 0.000 0.000 0.246 116 D C -0.737 175.578 176.300 0.025 0.000 1.042 116 D CA -0.122 53.871 54.000 -0.012 0.000 0.847 116 D CB 1.971 42.796 40.800 0.042 0.000 1.186 116 D HN 0.466 nan 8.370 nan 0.000 0.461 117 T N 0.837 115.407 114.554 0.027 0.000 2.890 117 T HA 0.618 4.968 4.350 0.000 0.000 0.295 117 T C -0.504 174.226 174.700 0.051 0.000 0.993 117 T CA -0.647 61.484 62.100 0.051 0.000 0.979 117 T CB 1.364 70.256 68.868 0.040 0.000 0.967 117 T HN 0.366 nan 8.240 nan 0.000 0.441 118 A N 3.587 126.421 122.820 0.023 0.000 2.288 118 A HA 0.807 5.128 4.320 0.000 0.000 0.320 118 A C -0.015 177.453 177.584 -0.193 0.000 1.217 118 A CA -0.816 51.134 52.037 -0.145 0.000 0.840 118 A CB 0.724 19.600 19.000 -0.207 0.000 1.179 118 A HN 0.774 nan 8.150 nan 0.000 0.504 119 R N 2.152 122.460 120.500 -0.319 0.000 2.445 119 R HA 0.657 4.997 4.340 0.000 0.000 0.308 119 R C -1.947 174.113 176.300 -0.399 0.000 0.961 119 R CA -0.344 55.648 56.100 -0.180 0.000 0.862 119 R CB 0.676 30.942 30.300 -0.056 0.000 1.144 119 R HN 0.505 nan 8.270 nan 0.000 0.447 120 F N 2.606 122.567 119.950 0.018 0.000 2.402 120 F HA 0.372 4.899 4.527 0.000 0.000 0.355 120 F C -0.042 175.769 175.800 0.017 0.000 1.123 120 F CA -0.778 57.233 58.000 0.019 0.000 1.021 120 F CB 1.846 40.887 39.000 0.068 0.000 1.160 120 F HN 0.464 nan 8.300 nan 0.000 0.451 121 E N 2.185 122.464 120.200 0.131 0.000 2.210 121 E HA 0.734 5.084 4.350 0.000 0.000 0.266 121 E C -0.878 175.768 176.600 0.076 0.000 0.883 121 E CA -0.762 55.688 56.400 0.083 0.000 0.761 121 E CB 1.731 31.452 29.700 0.035 0.000 1.156 121 E HN 0.662 nan 8.360 nan 0.000 0.412 122 A N 4.410 127.265 122.820 0.059 0.000 2.407 122 A HA 0.527 4.847 4.320 0.000 0.000 0.248 122 A C -0.570 177.033 177.584 0.031 0.000 1.082 122 A CA -0.089 51.976 52.037 0.047 0.000 0.785 122 A CB 0.131 19.150 19.000 0.031 0.000 1.020 122 A HN 0.642 nan 8.150 nan 0.000 0.489 123 L N 2.328 123.568 121.223 0.029 0.000 2.309 123 L HA 0.502 4.843 4.340 0.000 0.000 0.261 123 L C -2.102 174.775 176.870 0.013 0.000 1.021 123 L CA -2.317 52.532 54.840 0.015 0.000 0.823 123 L CB 2.231 44.297 42.059 0.010 0.000 1.366 123 L HN 0.518 nan 8.230 nan 0.000 0.423 124 P HA 0.070 nan 4.420 nan 0.000 0.268 124 P C 0.420 177.724 177.300 0.006 0.000 1.204 124 P CA 0.497 63.599 63.100 0.004 0.000 0.768 124 P CB 0.845 32.545 31.700 -0.001 0.000 0.842 125 G N 2.552 111.357 108.800 0.007 0.000 2.165 125 G HA2 -0.202 3.758 3.960 0.000 0.000 0.226 125 G HA3 -0.202 3.758 3.960 0.000 0.000 0.226 125 G C 0.198 175.108 174.900 0.018 0.000 1.035 125 G CA 0.027 45.132 45.100 0.009 0.000 0.744 125 G HN 0.605 nan 8.290 nan 0.000 0.501 126 D N -1.077 119.336 120.400 0.021 0.000 2.708 126 D HA -0.155 4.485 4.640 0.000 0.000 0.236 126 D C 1.040 177.365 176.300 0.041 0.000 1.146 126 D CA 1.783 55.802 54.000 0.031 0.000 0.662 126 D CB -0.264 40.557 40.800 0.036 0.000 1.059 126 D HN 0.881 nan 8.370 nan 0.000 0.428 127 R N -1.025 119.499 120.500 0.040 0.000 2.810 127 R HA 0.718 5.058 4.340 0.000 0.000 0.245 127 R C 0.125 176.467 176.300 0.070 0.000 1.168 127 R CA -0.602 55.530 56.100 0.053 0.000 1.096 127 R CB 1.327 31.646 30.300 0.032 0.000 1.259 127 R HN -0.097 nan 8.270 nan 0.000 0.518 128 T N 0.717 115.332 114.554 0.101 0.000 2.912 128 T HA 0.302 4.653 4.350 0.000 0.000 0.299 128 T C -1.190 173.571 174.700 0.102 0.000 1.052 128 T CA -0.819 61.361 62.100 0.135 0.000 0.996 128 T CB 1.910 70.913 68.868 0.225 0.000 1.070 128 T HN 0.348 nan 8.240 nan 0.000 0.465 129 K N 2.798 123.236 120.400 0.063 0.000 2.450 129 K HA 0.588 4.908 4.320 0.000 0.000 0.257 129 K C -1.432 175.146 176.600 -0.037 0.000 0.953 129 K CA -0.846 55.431 56.287 -0.016 0.000 0.844 129 K CB 1.030 33.508 32.500 -0.036 0.000 1.103 129 K HN 0.412 nan 8.250 nan 0.000 0.429 130 L N 3.709 124.882 121.223 -0.083 0.000 2.282 130 L HA 0.439 4.780 4.340 0.000 0.000 0.288 130 L C -1.124 175.631 176.870 -0.192 0.000 1.033 130 L CA 0.330 55.040 54.840 -0.218 0.000 0.807 130 L CB 1.801 43.776 42.059 -0.140 0.000 1.209 130 L HN 0.584 nan 8.230 nan 0.000 0.423 131 T N 3.601 118.023 114.554 -0.220 0.000 2.842 131 T HA 0.404 4.754 4.350 0.000 0.000 0.308 131 T C -0.283 174.359 174.700 -0.097 0.000 1.041 131 T CA -0.342 61.685 62.100 -0.122 0.000 0.964 131 T CB 0.725 69.535 68.868 -0.096 0.000 0.972 131 T HN 0.635 nan 8.240 nan 0.000 0.460 132 S N 2.732 118.425 115.700 -0.012 0.000 2.480 132 S HA 0.335 4.805 4.470 0.000 0.000 0.286 132 S C -0.522 174.143 174.600 0.108 0.000 1.180 132 S CA -0.645 57.587 58.200 0.053 0.000 1.075 132 S CB 0.474 63.754 63.200 0.133 0.000 0.996 132 S HN 0.767 nan 8.310 nan 0.000 0.487 133 H N 1.717 120.787 119.070 -0.001 0.000 2.708 133 H HA 0.405 4.961 4.556 0.000 0.000 0.320 133 H C -1.010 174.314 175.328 -0.007 0.000 0.991 133 H CA -0.479 55.573 56.048 0.007 0.000 1.243 133 H CB 0.552 30.315 29.762 0.001 0.000 1.446 133 H HN 0.497 nan 8.280 nan 0.000 0.502 134 S N 4.801 120.641 115.700 0.233 0.000 2.448 134 S HA 0.244 4.714 4.470 0.000 0.000 0.320 134 S C -0.537 174.081 174.600 0.030 0.000 1.071 134 S CA -0.711 57.487 58.200 -0.003 0.000 1.113 134 S CB 1.127 64.319 63.200 -0.014 0.000 0.972 134 S HN 0.378 nan 8.310 nan 0.000 0.465 135 V N 5.118 124.925 119.914 -0.179 0.000 2.347 135 V HA 0.486 4.606 4.120 0.000 0.000 0.280 135 V C -0.508 175.497 176.094 -0.149 0.000 1.021 135 V CA -0.620 61.647 62.300 -0.055 0.000 0.847 135 V CB 0.275 32.016 31.823 -0.138 0.000 0.990 135 V HN 0.731 nan 8.190 nan 0.000 0.444 136 F N 1.839 121.809 119.950 0.032 0.000 2.408 136 F HA 0.354 4.882 4.527 0.000 0.000 0.325 136 F C 1.514 177.344 175.800 0.050 0.000 1.082 136 F CA -0.414 57.620 58.000 0.056 0.000 1.032 136 F CB 1.135 40.177 39.000 0.070 0.000 1.259 136 F HN 0.355 nan 8.300 nan 0.000 0.503 137 Q N 0.239 120.187 119.800 0.245 0.000 2.084 137 Q HA -0.055 4.285 4.340 0.000 0.000 0.202 137 Q C 0.317 176.397 176.000 0.133 0.000 0.978 137 Q CA 1.671 57.554 55.803 0.134 0.000 0.844 137 Q CB 0.029 28.816 28.738 0.081 0.000 0.898 137 Q HN 0.799 nan 8.270 nan 0.000 0.426 138 T N -4.449 110.216 114.554 0.185 0.000 2.843 138 T HA 0.344 4.694 4.350 0.000 0.000 0.302 138 T C 1.096 175.860 174.700 0.107 0.000 1.232 138 T CA -0.305 61.870 62.100 0.126 0.000 1.009 138 T CB 0.290 69.225 68.868 0.112 0.000 1.254 138 T HN 0.151 nan 8.240 nan 0.000 0.504 139 I N -0.094 120.510 120.570 0.056 0.000 2.208 139 I HA -0.140 4.030 4.170 0.000 0.000 0.245 139 I C 2.462 178.561 176.117 -0.030 0.000 1.097 139 I CA 1.533 62.836 61.300 0.005 0.000 1.363 139 I CB -0.849 37.154 38.000 0.004 0.000 1.051 139 I HN 0.785 nan 8.210 nan 0.000 0.413 140 E N 1.810 122.016 120.200 0.010 0.000 2.077 140 E HA -0.261 4.089 4.350 0.000 0.000 0.193 140 E C 1.396 177.991 176.600 -0.008 0.000 0.989 140 E CA 1.712 58.114 56.400 0.003 0.000 0.800 140 E CB -0.699 29.023 29.700 0.036 0.000 0.746 140 E HN 0.534 nan 8.360 nan 0.000 0.452 141 D N 0.955 121.391 120.400 0.061 0.000 2.123 141 D HA -0.158 4.482 4.640 0.000 0.000 0.196 141 D C 1.988 178.190 176.300 -0.163 0.000 0.992 141 D CA 0.929 55.001 54.000 0.120 0.000 0.833 141 D CB -0.303 40.721 40.800 0.372 0.000 0.954 141 D HN 0.062 nan 8.370 nan 0.000 0.455 142 R N 1.105 121.325 120.500 -0.468 0.000 2.073 142 R HA -0.131 4.210 4.340 0.000 0.000 0.234 142 R C 1.265 177.202 176.300 -0.605 0.000 1.134 142 R CA 1.388 56.777 56.100 -1.185 0.000 0.952 142 R CB -0.518 29.352 30.300 -0.717 0.000 0.850 142 R HN 0.130 nan 8.270 nan 0.000 0.433 143 D N -0.132 120.091 120.400 -0.294 0.000 2.097 143 D HA -0.070 4.570 4.640 0.000 0.000 0.195 143 D C 1.101 177.324 176.300 -0.129 0.000 0.989 143 D CA 1.321 55.219 54.000 -0.171 0.000 0.827 143 D CB -0.811 39.932 40.800 -0.096 0.000 0.966 143 D HN 0.360 nan 8.370 nan 0.000 0.456 147 Q N 0.676 120.447 119.800 -0.047 0.000 2.226 147 Q HA -0.066 4.274 4.340 0.000 0.000 0.204 147 Q C 1.307 177.296 176.000 -0.019 0.000 0.975 147 Q CA 1.635 57.421 55.803 -0.027 0.000 0.866 147 Q CB -0.093 28.634 28.738 -0.018 0.000 0.915 147 Q HN 0.332 nan 8.270 nan 0.000 0.440 148 S N 0.517 116.205 115.700 -0.020 0.000 2.851 148 S HA 0.199 4.669 4.470 0.000 0.000 0.227 148 S C 0.644 175.211 174.600 -0.055 0.000 0.958 148 S CA 0.188 58.374 58.200 -0.024 0.000 0.990 148 S CB -0.460 62.727 63.200 -0.022 0.000 0.790 148 S HN 0.613 nan 8.310 nan 0.000 0.509 152 E N 0.312 120.455 120.200 -0.095 0.000 2.060 152 E HA 0.108 4.458 4.350 0.000 0.000 0.189 152 E C 1.766 178.290 176.600 -0.128 0.000 0.974 152 E CA 1.776 58.122 56.400 -0.090 0.000 0.808 152 E CB -0.379 29.276 29.700 -0.076 0.000 0.768 152 E HN 0.303 nan 8.360 nan 0.000 0.453 153 G N 0.961 109.656 108.800 -0.174 0.000 2.440 153 G HA2 -0.271 3.689 3.960 0.000 0.000 0.218 153 G HA3 -0.271 3.689 3.960 0.000 0.000 0.218 153 G C 1.633 176.385 174.900 -0.245 0.000 1.154 153 G CA 0.959 45.917 45.100 -0.236 0.000 0.767 153 G HN 0.344 nan 8.290 nan 0.000 0.552 154 I N 1.242 121.654 120.570 -0.263 0.000 2.208 154 I HA -0.159 4.011 4.170 0.000 0.000 0.245 154 I C 2.265 178.133 176.117 -0.415 0.000 1.097 154 I CA 1.269 62.327 61.300 -0.404 0.000 1.363 154 I CB -0.271 37.505 38.000 -0.374 0.000 1.051 154 I HN 0.043 nan 8.210 nan 0.000 0.413 155 N N 0.790 119.369 118.700 -0.202 0.000 2.120 155 N HA -0.179 4.561 4.740 0.000 0.000 0.188 155 N C 1.453 176.956 175.510 -0.013 0.000 1.024 155 N CA 1.696 54.707 53.050 -0.064 0.000 0.852 155 N CB -0.364 38.103 38.487 -0.033 0.000 1.003 155 N HN 0.450 nan 8.380 nan 0.000 0.424 156 D N 0.254 120.621 120.400 -0.055 0.000 2.084 156 D HA -0.108 4.532 4.640 0.000 0.000 0.194 156 D C 2.141 178.462 176.300 0.036 0.000 0.990 156 D CA 1.365 55.354 54.000 -0.018 0.000 0.826 156 D CB -0.596 40.167 40.800 -0.062 0.000 0.971 156 D HN 0.299 nan 8.370 nan 0.000 0.453 157 S N 0.120 115.818 115.700 -0.002 0.000 2.359 157 S HA -0.238 4.233 4.470 0.000 0.000 0.224 157 S C 2.279 177.137 174.600 0.430 0.000 1.035 157 S CA 0.941 59.237 58.200 0.161 0.000 1.018 157 S CB -1.309 61.916 63.200 0.042 0.000 0.876 157 S HN 0.450 nan 8.310 nan 0.000 0.448 158 Y N 1.990 122.427 120.300 0.229 0.000 2.274 158 Y HA -0.105 4.445 4.550 0.000 0.000 0.290 158 Y C 2.884 178.887 175.900 0.172 0.000 1.145 158 Y CA 1.064 59.300 58.100 0.225 0.000 1.203 158 Y CB -0.213 38.367 38.460 0.201 0.000 0.984 158 Y HN 0.424 nan 8.280 nan 0.000 0.533 159 E N 0.176 120.537 120.200 0.267 0.000 2.072 159 E HA -0.167 4.183 4.350 0.000 0.000 0.190 159 E C 2.162 178.841 176.600 0.132 0.000 0.982 159 E CA 0.639 57.134 56.400 0.158 0.000 0.803 159 E CB -0.069 29.690 29.700 0.098 0.000 0.755 159 E HN 0.402 nan 8.360 nan 0.000 0.453 160 R N 0.335 120.924 120.500 0.148 0.000 2.096 160 R HA -0.138 4.203 4.340 0.000 0.000 0.235 160 R C 2.339 178.705 176.300 0.109 0.000 1.127 160 R CA 0.792 56.971 56.100 0.132 0.000 0.968 160 R CB -0.260 30.136 30.300 0.160 0.000 0.861 160 R HN 0.106 nan 8.270 nan 0.000 0.440 161 L N 1.168 122.434 121.223 0.072 0.000 2.093 161 L HA -0.138 4.203 4.340 0.000 0.000 0.208 161 L C 1.252 178.032 176.870 -0.150 0.000 1.085 161 L CA 1.885 56.564 54.840 -0.268 0.000 0.755 161 L CB -0.464 41.141 42.059 -0.757 0.000 0.904 161 L HN 0.067 nan 8.230 nan 0.000 0.435 162 D N -0.027 120.399 120.400 0.043 0.000 2.092 162 D HA -0.218 4.422 4.640 0.000 0.000 0.193 162 D C 2.024 178.340 176.300 0.027 0.000 0.994 162 D CA 1.763 55.815 54.000 0.087 0.000 0.828 162 D CB -0.023 40.847 40.800 0.116 0.000 0.963 162 D HN 0.545 nan 8.370 nan 0.000 0.450 163 E N 0.105 120.321 120.200 0.028 0.000 2.077 163 E HA -0.170 4.181 4.350 0.000 0.000 0.193 163 E C 2.138 178.739 176.600 0.001 0.000 0.989 163 E CA 0.406 56.818 56.400 0.020 0.000 0.800 163 E CB -0.118 29.600 29.700 0.029 0.000 0.746 163 E HN 0.128 nan 8.360 nan 0.000 0.452 164 L N 1.094 122.307 121.223 -0.017 0.000 2.056 164 L HA -0.124 4.216 4.340 0.000 0.000 0.207 164 L C 2.059 178.896 176.870 -0.054 0.000 1.078 164 L CA 1.451 56.273 54.840 -0.030 0.000 0.749 164 L CB -0.296 41.743 42.059 -0.034 0.000 0.901 164 L HN 0.107 nan 8.230 nan 0.000 0.433 165 L N -0.669 120.501 121.223 -0.089 0.000 2.079 165 L HA -0.184 4.156 4.340 0.000 0.000 0.210 165 L C 2.634 179.486 176.870 -0.029 0.000 1.081 165 L CA 1.018 55.810 54.840 -0.080 0.000 0.752 165 L CB -0.675 41.327 42.059 -0.095 0.000 0.896 165 L HN 0.295 nan 8.230 nan 0.000 0.433 166 E N 0.562 120.756 120.200 -0.009 0.000 2.077 166 E HA -0.100 4.250 4.350 0.000 0.000 0.193 166 E C 0.992 177.593 176.600 0.002 0.000 0.989 166 E CA 0.826 57.230 56.400 0.006 0.000 0.800 166 E CB -0.060 29.649 29.700 0.014 0.000 0.746 166 E HN 0.480 nan 8.360 nan 0.000 0.452 170 K N 1.555 121.958 120.400 0.006 0.000 2.057 170 K HA -0.011 4.309 4.320 0.000 0.000 0.207 170 K C 1.817 178.416 176.600 -0.002 0.000 1.049 170 K CA 0.946 57.246 56.287 0.021 0.000 0.931 170 K CB -0.137 32.373 32.500 0.017 0.000 0.714 170 K HN 0.085 nan 8.250 nan 0.000 0.440 171 L N 1.718 122.925 121.223 -0.027 0.000 2.191 171 L HA -0.150 4.190 4.340 0.000 0.000 0.212 171 L C 2.165 178.987 176.870 -0.080 0.000 1.103 171 L CA 1.530 56.348 54.840 -0.037 0.000 0.769 171 L CB -0.761 41.277 42.059 -0.034 0.000 0.908 171 L HN 0.180 nan 8.230 nan 0.000 0.438 172 E N -0.251 119.852 120.200 -0.161 0.000 2.002 172 E HA -0.130 4.221 4.350 0.000 0.000 0.205 172 E C 0.783 177.195 176.600 -0.312 0.000 1.020 172 E CA 1.433 57.620 56.400 -0.355 0.000 0.856 172 E CB -0.005 29.277 29.700 -0.696 0.000 0.788 172 E HN 0.637 nan 8.360 nan 0.000 0.477 173 H N 0.000 119.072 119.070 0.003 0.000 2.539 173 H HA 0.000 4.556 4.556 0.000 0.000 0.296 173 H CA 0.000 56.050 56.048 0.003 0.000 1.023 173 H CB 0.000 29.763 29.762 0.002 0.000 1.292 173 H HN 0.000 nan 8.280 nan 0.000 0.496