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 1g7n_1_A DATA FIRST_RESID 1 DATA SEQUENCE CDAFVGTWKL VSSENFDDYM KEVGVGFATR KVAGMAKPNM IISVNGDLVT DATA SEQUENCE IRSESTFKNT EISFKLGVEF DEETVDGRKV KSIITLDGGA LVQVQKWDGK DATA SEQUENCE STTIKRKRDG DKLVVECVMK GVTSTRVYER A 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 1 C HA 0.000 nan 4.460 nan 0.000 0.325 1 C C 0.000 175.157 174.990 0.278 0.000 1.270 1 C CA 0.000 59.194 59.018 0.293 0.000 1.963 1 C CB 0.000 27.831 27.740 0.152 0.000 2.134 2 D N 2.385 122.874 120.400 0.149 0.000 2.239 2 D HA -0.149 4.491 4.640 -0.000 0.000 0.202 2 D C 1.975 178.327 176.300 0.086 0.000 0.993 2 D CA 1.878 55.938 54.000 0.099 0.000 0.874 2 D CB 0.025 40.859 40.800 0.056 0.000 0.922 2 D HN 0.709 nan 8.370 nan 0.000 0.464 3 A N -0.506 122.336 122.820 0.037 0.000 2.167 3 A HA -0.011 4.308 4.320 -0.000 0.000 0.214 3 A C 1.559 179.058 177.584 -0.142 0.000 1.151 3 A CA 0.327 52.303 52.037 -0.103 0.000 0.735 3 A CB -0.370 18.472 19.000 -0.265 0.000 0.802 3 A HN 0.102 nan 8.150 nan 0.000 0.467 4 F N -0.685 119.343 119.950 0.131 0.000 2.714 4 F HA 0.159 4.686 4.527 -0.000 0.000 0.294 4 F C 0.899 176.886 175.800 0.312 0.000 1.120 4 F CA -0.109 57.983 58.000 0.154 0.000 1.398 4 F CB 0.024 39.039 39.000 0.025 0.000 1.120 4 F HN -0.176 nan 8.300 nan 0.000 0.589 5 V N 1.017 121.146 119.914 0.358 0.000 2.673 5 V HA 0.439 4.559 4.120 -0.000 0.000 0.303 5 V C 0.692 176.916 176.094 0.215 0.000 1.046 5 V CA 0.732 63.182 62.300 0.251 0.000 1.126 5 V CB -0.005 31.895 31.823 0.129 0.000 0.934 5 V HN 0.499 nan 8.190 nan 0.000 0.487 6 G N 4.117 113.005 108.800 0.147 0.000 2.346 6 G HA2 0.156 4.116 3.960 -0.000 0.000 0.294 6 G HA3 0.156 4.116 3.960 -0.000 0.000 0.294 6 G C -0.711 174.129 174.900 -0.099 0.000 1.294 6 G CA -0.412 44.643 45.100 -0.076 0.000 0.962 6 G HN 0.659 nan 8.290 nan 0.000 0.508 7 T N 0.692 115.065 114.554 -0.301 0.000 2.779 7 T HA 0.616 4.966 4.350 -0.000 0.000 0.280 7 T C -1.149 173.347 174.700 -0.341 0.000 0.987 7 T CA 0.082 62.086 62.100 -0.160 0.000 0.966 7 T CB 0.905 69.721 68.868 -0.088 0.000 0.933 7 T HN 0.490 nan 8.240 nan 0.000 0.442 8 W N 3.088 124.413 121.300 0.041 0.000 2.632 8 W HA 0.546 5.206 4.660 -0.000 0.000 0.328 8 W C -0.002 176.646 176.519 0.214 0.000 1.044 8 W CA -1.113 56.294 57.345 0.102 0.000 1.225 8 W CB 1.157 30.642 29.460 0.041 0.000 1.396 8 W HN 0.505 nan 8.180 nan 0.000 0.499 9 K N 2.147 122.802 120.400 0.424 0.000 2.221 9 K HA 0.730 5.050 4.320 -0.000 0.000 0.258 9 K C -0.935 175.786 176.600 0.201 0.000 0.944 9 K CA -1.096 55.366 56.287 0.291 0.000 0.823 9 K CB 2.095 34.672 32.500 0.129 0.000 1.113 9 K HN 0.461 nan 8.250 nan 0.000 0.431 10 L N 4.030 125.229 121.223 -0.040 0.000 2.455 10 L HA 0.001 4.341 4.340 -0.000 0.000 0.272 10 L C 0.561 177.289 176.870 -0.236 0.000 1.174 10 L CA 0.350 54.899 54.840 -0.484 0.000 0.869 10 L CB 1.359 43.131 42.059 -0.478 0.000 1.130 10 L HN 0.781 nan 8.230 nan 0.000 0.474 11 V N 0.796 120.566 119.914 -0.240 0.000 3.307 11 V HA 0.463 4.583 4.120 -0.000 0.000 0.244 11 V C 0.492 176.515 176.094 -0.118 0.000 1.196 11 V CA 0.786 63.016 62.300 -0.117 0.000 1.132 11 V CB -0.148 31.644 31.823 -0.052 0.000 0.875 11 V HN 0.875 nan 8.190 nan 0.000 0.468 12 S N -0.572 115.030 115.700 -0.164 0.000 2.550 12 S HA 0.738 5.208 4.470 -0.000 0.000 0.270 12 S C -0.841 173.668 174.600 -0.151 0.000 1.145 12 S CA 0.164 58.292 58.200 -0.120 0.000 0.852 12 S CB 1.987 65.144 63.200 -0.071 0.000 1.119 12 S HN 0.841 nan 8.310 nan 0.000 0.465 13 S N 0.439 116.080 115.700 -0.099 0.000 2.541 13 S HA 0.655 5.125 4.470 -0.000 0.000 0.280 13 S C -1.719 172.875 174.600 -0.010 0.000 1.112 13 S CA -0.414 57.736 58.200 -0.084 0.000 0.925 13 S CB 1.629 64.772 63.200 -0.094 0.000 1.067 13 S HN 0.863 nan 8.310 nan 0.000 0.479 14 E N 2.655 122.867 120.200 0.020 0.000 2.263 14 E HA 0.386 4.735 4.350 -0.000 0.000 0.268 14 E C -0.573 176.086 176.600 0.097 0.000 0.884 14 E CA -0.515 55.914 56.400 0.048 0.000 0.766 14 E CB 0.581 30.297 29.700 0.026 0.000 1.196 14 E HN 0.758 nan 8.360 nan 0.000 0.416 15 N N 2.879 121.645 118.700 0.109 0.000 2.708 15 N HA -0.254 4.486 4.740 -0.000 0.000 0.251 15 N C 0.315 175.951 175.510 0.210 0.000 1.123 15 N CA 0.980 54.108 53.050 0.130 0.000 0.739 15 N CB -1.344 37.206 38.487 0.106 0.000 1.113 15 N HN 0.516 nan 8.380 nan 0.000 0.561 16 F N 1.526 121.512 119.950 0.061 0.000 2.186 16 F HA -0.060 4.467 4.527 -0.000 0.000 0.299 16 F C 2.175 178.053 175.800 0.130 0.000 1.090 16 F CA 1.586 59.646 58.000 0.101 0.000 1.307 16 F CB -0.050 38.984 39.000 0.056 0.000 1.019 16 F HN 0.104 nan 8.300 nan 0.000 0.489 17 D N -0.239 120.179 120.400 0.029 0.000 2.144 17 D HA -0.178 4.461 4.640 -0.000 0.000 0.200 17 D C 1.492 177.752 176.300 -0.066 0.000 0.978 17 D CA 1.307 55.255 54.000 -0.087 0.000 0.833 17 D CB -0.094 40.698 40.800 -0.013 0.000 0.961 17 D HN 0.307 nan 8.370 nan 0.000 0.470 18 D N -0.426 119.983 120.400 0.016 0.000 2.144 18 D HA -0.168 4.471 4.640 -0.000 0.000 0.200 18 D C 1.838 178.154 176.300 0.026 0.000 0.978 18 D CA 0.567 54.583 54.000 0.027 0.000 0.833 18 D CB -0.343 40.493 40.800 0.060 0.000 0.961 18 D HN 0.374 nan 8.370 nan 0.000 0.470 19 Y N 1.340 121.599 120.300 -0.068 0.000 2.145 19 Y HA -0.150 4.400 4.550 -0.000 0.000 0.286 19 Y C 2.357 178.180 175.900 -0.129 0.000 1.145 19 Y CA 1.422 59.484 58.100 -0.064 0.000 1.148 19 Y CB -0.344 38.106 38.460 -0.018 0.000 0.981 19 Y HN -0.164 nan 8.280 nan 0.000 0.507 20 M N 0.108 119.484 119.600 -0.373 0.000 2.159 20 M HA -0.237 4.243 4.480 -0.000 0.000 0.263 20 M C 2.009 178.141 176.300 -0.279 0.000 1.063 20 M CA 1.839 56.877 55.300 -0.436 0.000 1.110 20 M CB -0.310 32.034 32.600 -0.427 0.000 1.374 20 M HN 0.215 nan 8.290 nan 0.000 0.411 21 K N -0.103 120.189 120.400 -0.180 0.000 2.057 21 K HA -0.120 4.200 4.320 -0.000 0.000 0.206 21 K C 1.863 178.406 176.600 -0.095 0.000 1.050 21 K CA 0.905 57.133 56.287 -0.098 0.000 0.935 21 K CB -0.110 32.362 32.500 -0.045 0.000 0.715 21 K HN 0.271 nan 8.250 nan 0.000 0.439 22 E N 0.705 120.832 120.200 -0.123 0.000 2.150 22 E HA -0.109 4.240 4.350 -0.000 0.000 0.193 22 E C 2.087 178.630 176.600 -0.095 0.000 0.985 22 E CA 0.780 57.125 56.400 -0.091 0.000 0.814 22 E CB -0.122 29.537 29.700 -0.069 0.000 0.752 22 E HN 0.055 nan 8.360 nan 0.000 0.466 23 V N -0.075 119.717 119.914 -0.205 0.000 2.809 23 V HA -0.061 4.059 4.120 -0.000 0.000 0.256 23 V C 1.644 177.759 176.094 0.035 0.000 1.080 23 V CA 1.422 63.668 62.300 -0.091 0.000 1.102 23 V CB -0.348 31.269 31.823 -0.343 0.000 0.705 23 V HN 0.497 nan 8.190 nan 0.000 0.475 24 G N -0.644 108.134 108.800 -0.036 0.000 2.168 24 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.197 24 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.197 24 G C 0.121 175.010 174.900 -0.019 0.000 0.997 24 G CA -0.066 45.038 45.100 0.005 0.000 0.658 24 G HN 0.346 nan 8.290 nan 0.000 0.513 25 V N 1.381 121.252 119.914 -0.071 0.000 2.673 25 V HA 0.488 4.608 4.120 -0.000 0.000 0.303 25 V C 1.669 177.745 176.094 -0.030 0.000 1.046 25 V CA 0.519 62.778 62.300 -0.067 0.000 1.126 25 V CB 0.964 32.715 31.823 -0.120 0.000 0.934 25 V HN 0.746 nan 8.190 nan 0.000 0.487 26 G N 2.212 111.010 108.800 -0.005 0.000 2.606 26 G HA2 0.206 4.166 3.960 -0.000 0.000 0.252 26 G HA3 0.206 4.166 3.960 -0.000 0.000 0.252 26 G C 0.362 175.295 174.900 0.056 0.000 1.206 26 G CA -0.230 44.894 45.100 0.039 0.000 0.861 26 G HN 0.664 nan 8.290 nan 0.000 0.561 27 F N 2.103 122.028 119.950 -0.041 0.000 2.043 27 F HA -0.198 4.329 4.527 -0.000 0.000 0.297 27 F C 2.673 178.441 175.800 -0.053 0.000 1.121 27 F CA 2.518 60.491 58.000 -0.045 0.000 1.199 27 F CB -0.437 38.544 39.000 -0.032 0.000 0.968 27 F HN 0.414 nan 8.300 nan 0.000 0.478 28 A N -0.658 122.105 122.820 -0.095 0.000 1.883 28 A HA -0.200 4.120 4.320 -0.000 0.000 0.217 28 A C 2.202 179.634 177.584 -0.253 0.000 1.186 28 A CA 2.434 54.343 52.037 -0.214 0.000 0.624 28 A CB -1.497 17.480 19.000 -0.037 0.000 0.822 28 A HN 0.480 nan 8.150 nan 0.000 0.444 29 T N -0.317 114.142 114.554 -0.158 0.000 2.746 29 T HA -0.132 4.218 4.350 -0.000 0.000 0.267 29 T C 2.031 176.588 174.700 -0.239 0.000 1.039 29 T CA 1.455 63.451 62.100 -0.174 0.000 1.142 29 T CB -0.244 68.595 68.868 -0.049 0.000 0.866 29 T HN 0.495 nan 8.240 nan 0.000 0.444 30 R N 0.824 121.192 120.500 -0.220 0.000 2.096 30 R HA -0.010 4.330 4.340 -0.000 0.000 0.235 30 R C 2.526 178.667 176.300 -0.264 0.000 1.127 30 R CA 0.835 56.802 56.100 -0.223 0.000 0.968 30 R CB -0.109 30.077 30.300 -0.191 0.000 0.861 30 R HN 0.234 nan 8.270 nan 0.000 0.440 31 K N 0.600 120.770 120.400 -0.383 0.000 2.002 31 K HA -0.098 4.222 4.320 -0.000 0.000 0.209 31 K C 2.124 178.547 176.600 -0.296 0.000 1.048 31 K CA 0.952 57.012 56.287 -0.378 0.000 0.930 31 K CB -0.851 31.325 32.500 -0.541 0.000 0.714 31 K HN 0.075 nan 8.250 nan 0.000 0.438 32 V N 1.418 121.107 119.914 -0.374 0.000 2.427 32 V HA -0.172 3.948 4.120 -0.000 0.000 0.248 32 V C 2.223 178.059 176.094 -0.429 0.000 1.051 32 V CA 1.995 64.029 62.300 -0.444 0.000 1.048 32 V CB -0.476 30.915 31.823 -0.720 0.000 0.666 32 V HN 0.317 nan 8.190 nan 0.000 0.456 33 A N 0.048 122.622 122.820 -0.411 0.000 1.908 33 A HA -0.072 4.248 4.320 -0.000 0.000 0.218 33 A C 2.325 179.923 177.584 0.022 0.000 1.181 33 A CA 1.946 53.893 52.037 -0.151 0.000 0.627 33 A CB -1.335 17.641 19.000 -0.040 0.000 0.818 33 A HN 0.669 nan 8.150 nan 0.000 0.445 34 G N -1.379 107.418 108.800 -0.006 0.000 2.484 34 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.218 34 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.218 34 G C 1.530 176.437 174.900 0.011 0.000 1.130 34 G CA 0.898 46.036 45.100 0.064 0.000 0.784 34 G HN 0.467 nan 8.290 nan 0.000 0.543 35 M N 0.445 120.018 119.600 -0.044 0.000 2.447 35 M HA 0.202 4.682 4.480 -0.000 0.000 0.264 35 M C 2.887 179.180 176.300 -0.011 0.000 1.095 35 M CA 0.680 55.958 55.300 -0.036 0.000 1.125 35 M CB 0.171 32.733 32.600 -0.064 0.000 1.389 35 M HN 0.296 nan 8.290 nan 0.000 0.459 36 A N 0.531 123.351 122.820 0.000 0.000 1.902 36 A HA -0.124 4.195 4.320 -0.000 0.000 0.217 36 A C 1.049 178.666 177.584 0.056 0.000 1.181 36 A CA 1.095 53.163 52.037 0.051 0.000 0.623 36 A CB -0.302 18.764 19.000 0.110 0.000 0.818 36 A HN 0.488 nan 8.150 nan 0.000 0.443 37 K N -0.759 119.665 120.400 0.041 0.000 3.451 37 K HA -0.120 4.199 4.320 -0.000 0.000 0.273 37 K C -2.403 174.232 176.600 0.058 0.000 0.944 37 K CA 0.550 56.848 56.287 0.018 0.000 0.734 37 K CB -1.676 30.821 32.500 -0.005 0.000 1.437 37 K HN 0.576 nan 8.250 nan 0.000 0.454 38 P HA -0.055 nan 4.420 nan 0.000 0.269 38 P C -0.199 177.210 177.300 0.181 0.000 1.209 38 P CA -0.025 63.152 63.100 0.128 0.000 0.776 38 P CB 0.581 32.364 31.700 0.138 0.000 0.876 39 N N 2.586 121.389 118.700 0.172 0.000 2.443 39 N HA 0.451 5.191 4.740 -0.000 0.000 0.294 39 N C -0.355 175.272 175.510 0.194 0.000 1.289 39 N CA -0.538 52.652 53.050 0.233 0.000 0.966 39 N CB 0.347 38.933 38.487 0.166 0.000 1.122 39 N HN 0.486 nan 8.380 nan 0.000 0.569 40 M N -0.306 119.396 119.600 0.170 0.000 2.277 40 M HA 0.460 4.940 4.480 -0.000 0.000 0.282 40 M C -2.085 174.319 176.300 0.173 0.000 1.074 40 M CA -0.462 54.880 55.300 0.070 0.000 0.954 40 M CB 1.185 33.669 32.600 -0.193 0.000 1.672 40 M HN 0.558 nan 8.290 nan 0.000 0.471 41 I N 6.052 126.698 120.570 0.126 0.000 2.418 41 I HA 0.481 4.651 4.170 -0.000 0.000 0.287 41 I C -0.929 175.261 176.117 0.121 0.000 1.008 41 I CA -0.500 60.882 61.300 0.135 0.000 1.104 41 I CB 1.750 39.795 38.000 0.075 0.000 1.264 41 I HN 0.614 nan 8.210 nan 0.000 0.438 42 I N 5.675 126.349 120.570 0.174 0.000 2.433 42 I HA 0.509 4.679 4.170 -0.000 0.000 0.292 42 I C -0.128 176.048 176.117 0.097 0.000 1.001 42 I CA -0.209 61.171 61.300 0.134 0.000 1.119 42 I CB 1.959 40.079 38.000 0.199 0.000 1.289 42 I HN 0.644 nan 8.210 nan 0.000 0.438 43 S N 4.845 120.562 115.700 0.029 0.000 2.588 43 S HA 0.838 5.308 4.470 -0.000 0.000 0.275 43 S C -1.067 173.505 174.600 -0.048 0.000 1.130 43 S CA -0.753 57.449 58.200 0.003 0.000 0.855 43 S CB 2.302 65.496 63.200 -0.011 0.000 1.116 43 S HN 0.261 nan 8.310 nan 0.000 0.472 44 V N 1.943 121.831 119.914 -0.042 0.000 2.789 44 V HA 0.694 4.813 4.120 -0.000 0.000 0.311 44 V C -0.979 175.076 176.094 -0.065 0.000 1.073 44 V CA -0.651 61.605 62.300 -0.074 0.000 0.921 44 V CB 1.899 33.696 31.823 -0.045 0.000 1.009 44 V HN 0.984 nan 8.190 nan 0.000 0.426 45 N N 2.443 121.092 118.700 -0.086 0.000 2.558 45 N HA 0.517 5.257 4.740 -0.000 0.000 0.285 45 N C 0.244 175.713 175.510 -0.069 0.000 1.112 45 N CA 0.887 53.897 53.050 -0.066 0.000 0.857 45 N CB 1.889 40.336 38.487 -0.067 0.000 1.376 45 N HN 1.090 nan 8.380 nan 0.000 0.526 46 G N 4.070 112.839 108.800 -0.051 0.000 2.561 46 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.289 46 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.289 46 G C 0.143 175.010 174.900 -0.055 0.000 1.169 46 G CA 0.830 45.903 45.100 -0.045 0.000 0.980 46 G HN 0.693 nan 8.290 nan 0.000 0.550 47 D N 0.608 120.971 120.400 -0.061 0.000 2.368 47 D HA 0.363 5.003 4.640 -0.000 0.000 0.218 47 D C 0.841 177.070 176.300 -0.118 0.000 1.112 47 D CA -0.039 53.920 54.000 -0.068 0.000 0.834 47 D CB -0.030 40.745 40.800 -0.042 0.000 0.953 47 D HN 0.528 nan 8.370 nan 0.000 0.505 48 L N 0.794 121.926 121.223 -0.152 0.000 2.296 48 L HA 0.478 4.818 4.340 -0.000 0.000 0.286 48 L C -0.472 176.198 176.870 -0.333 0.000 1.023 48 L CA -1.113 53.579 54.840 -0.246 0.000 0.812 48 L CB 2.162 44.102 42.059 -0.198 0.000 1.223 48 L HN -0.186 nan 8.230 nan 0.000 0.421 49 V N 1.896 121.447 119.914 -0.606 0.000 2.547 49 V HA 0.516 4.636 4.120 -0.000 0.000 0.299 49 V C 0.058 175.693 176.094 -0.764 0.000 1.040 49 V CA -0.439 61.459 62.300 -0.670 0.000 0.913 49 V CB 1.913 33.230 31.823 -0.842 0.000 0.992 49 V HN 0.736 nan 8.190 nan 0.000 0.449 50 T N 5.482 119.810 114.554 -0.377 0.000 2.841 50 T HA 0.661 5.011 4.350 -0.000 0.000 0.285 50 T C -0.518 174.148 174.700 -0.057 0.000 0.991 50 T CA -0.167 61.810 62.100 -0.205 0.000 0.966 50 T CB 1.059 69.853 68.868 -0.123 0.000 0.962 50 T HN 0.412 nan 8.240 nan 0.000 0.438 51 I N 3.117 123.720 120.570 0.056 0.000 2.410 51 I HA 0.498 4.668 4.170 -0.000 0.000 0.286 51 I C 0.068 176.228 176.117 0.071 0.000 1.009 51 I CA -0.765 60.588 61.300 0.089 0.000 1.111 51 I CB 1.630 39.719 38.000 0.149 0.000 1.262 51 I HN 0.292 nan 8.210 nan 0.000 0.443 52 R N 4.142 124.674 120.500 0.052 0.000 2.637 52 R HA 0.643 4.983 4.340 -0.000 0.000 0.291 52 R C -1.114 175.217 176.300 0.051 0.000 0.963 52 R CA -0.350 55.778 56.100 0.047 0.000 0.901 52 R CB 2.064 32.385 30.300 0.035 0.000 1.160 52 R HN 0.592 nan 8.270 nan 0.000 0.457 53 S N 2.493 118.224 115.700 0.053 0.000 2.605 53 S HA 0.335 4.805 4.470 -0.000 0.000 0.308 53 S C -1.354 173.285 174.600 0.066 0.000 1.113 53 S CA -0.713 57.526 58.200 0.066 0.000 1.049 53 S CB 1.141 64.383 63.200 0.071 0.000 1.001 53 S HN 0.653 nan 8.310 nan 0.000 0.480 54 E N 2.113 122.357 120.200 0.074 0.000 2.195 54 E HA 0.680 5.030 4.350 -0.000 0.000 0.271 54 E C -0.867 175.782 176.600 0.081 0.000 0.923 54 E CA -0.801 55.638 56.400 0.064 0.000 0.790 54 E CB 1.928 31.659 29.700 0.052 0.000 1.155 54 E HN 0.642 nan 8.360 nan 0.000 0.402 55 S N -0.516 115.231 115.700 0.079 0.000 2.567 55 S HA 0.147 4.616 4.470 -0.000 0.000 0.270 55 S C 0.649 175.308 174.600 0.099 0.000 1.152 55 S CA -0.371 57.891 58.200 0.104 0.000 0.835 55 S CB 1.070 64.362 63.200 0.153 0.000 1.115 55 S HN 0.554 nan 8.310 nan 0.000 0.459 56 T N -0.541 114.078 114.554 0.108 0.000 2.977 56 T HA -0.037 4.313 4.350 -0.000 0.000 0.271 56 T C 1.306 176.096 174.700 0.150 0.000 1.105 56 T CA 1.305 63.466 62.100 0.100 0.000 1.116 56 T CB -0.653 68.267 68.868 0.087 0.000 0.878 56 T HN 0.618 nan 8.240 nan 0.000 0.509 57 F N 2.199 122.160 119.950 0.019 0.000 2.074 57 F HA 0.403 4.929 4.527 -0.000 0.000 0.290 57 F C 0.590 176.401 175.800 0.018 0.000 1.118 57 F CA 0.239 58.249 58.000 0.017 0.000 1.199 57 F CB 0.105 39.117 39.000 0.020 0.000 1.012 57 F HN 0.010 nan 8.300 nan 0.000 0.472 58 K N 0.566 120.815 120.400 -0.252 0.000 2.542 58 K HA 0.250 4.569 4.320 -0.000 0.000 0.259 58 K C -1.632 174.905 176.600 -0.104 0.000 0.932 58 K CA -0.868 55.202 56.287 -0.361 0.000 0.820 58 K CB 1.786 33.876 32.500 -0.683 0.000 1.345 58 K HN -0.026 nan 8.250 nan 0.000 0.432 59 N N 1.420 120.073 118.700 -0.079 0.000 2.443 59 N HA 0.378 5.117 4.740 -0.000 0.000 0.295 59 N C -0.729 174.769 175.510 -0.020 0.000 1.076 59 N CA -0.311 52.728 53.050 -0.018 0.000 0.919 59 N CB 1.939 40.421 38.487 -0.010 0.000 1.176 59 N HN 0.664 nan 8.380 nan 0.000 0.487 60 T N -2.249 112.312 114.554 0.012 0.000 2.916 60 T HA 0.669 5.019 4.350 -0.000 0.000 0.292 60 T C -0.650 174.071 174.700 0.035 0.000 1.055 60 T CA -0.842 61.270 62.100 0.020 0.000 1.009 60 T CB 2.542 71.431 68.868 0.035 0.000 1.118 60 T HN 0.497 nan 8.240 nan 0.000 0.497 61 E N 1.112 121.338 120.200 0.043 0.000 2.347 61 E HA 0.562 4.912 4.350 -0.000 0.000 0.285 61 E C -1.509 175.137 176.600 0.077 0.000 0.925 61 E CA -1.002 55.428 56.400 0.051 0.000 0.779 61 E CB 1.688 31.404 29.700 0.027 0.000 1.233 61 E HN 0.883 nan 8.360 nan 0.000 0.414 62 I N -0.034 120.600 120.570 0.106 0.000 2.619 62 I HA 0.674 4.844 4.170 -0.000 0.000 0.292 62 I C -0.967 175.205 176.117 0.091 0.000 1.100 62 I CA -0.734 60.655 61.300 0.149 0.000 1.043 62 I CB 2.411 40.589 38.000 0.296 0.000 1.239 62 I HN 0.227 nan 8.210 nan 0.000 0.420 63 S N 5.327 120.999 115.700 -0.046 0.000 2.561 63 S HA 0.864 5.334 4.470 -0.000 0.000 0.303 63 S C -0.857 173.541 174.600 -0.337 0.000 1.110 63 S CA -0.542 57.525 58.200 -0.221 0.000 1.034 63 S CB 1.320 64.415 63.200 -0.175 0.000 1.010 63 S HN 0.630 nan 8.310 nan 0.000 0.482 64 F N 0.062 119.751 119.950 -0.435 0.000 2.711 64 F HA 0.709 5.236 4.527 -0.000 0.000 0.313 64 F C -0.916 174.733 175.800 -0.253 0.000 1.141 64 F CA -1.357 56.321 58.000 -0.537 0.000 0.941 64 F CB 1.213 39.671 39.000 -0.904 0.000 1.349 64 F HN 0.361 nan 8.300 nan 0.000 0.464 65 K N 1.960 122.369 120.400 0.015 0.000 2.206 65 K HA 0.592 4.911 4.320 -0.000 0.000 0.264 65 K C -1.128 175.591 176.600 0.198 0.000 0.967 65 K CA -0.656 55.648 56.287 0.029 0.000 0.844 65 K CB 1.192 33.703 32.500 0.018 0.000 1.099 65 K HN 0.833 nan 8.250 nan 0.000 0.441 66 L N 4.164 125.493 121.223 0.178 0.000 2.534 66 L HA 0.079 4.418 4.340 -0.000 0.000 0.271 66 L C 1.263 178.211 176.870 0.129 0.000 1.178 66 L CA 1.135 56.096 54.840 0.201 0.000 0.907 66 L CB 0.335 42.474 42.059 0.134 0.000 1.164 66 L HN 1.183 nan 8.230 nan 0.000 0.482 67 G N 2.448 111.324 108.800 0.127 0.000 2.213 67 G HA2 -0.211 3.748 3.960 -0.000 0.000 0.226 67 G HA3 -0.211 3.748 3.960 -0.000 0.000 0.226 67 G C -0.070 174.888 174.900 0.097 0.000 0.992 67 G CA -0.205 44.948 45.100 0.089 0.000 0.632 67 G HN 0.398 nan 8.290 nan 0.000 0.511 68 V N 1.619 121.616 119.914 0.139 0.000 2.398 68 V HA 0.530 4.650 4.120 -0.000 0.000 0.286 68 V C 0.560 176.791 176.094 0.229 0.000 1.026 68 V CA -0.737 61.651 62.300 0.146 0.000 0.868 68 V CB 1.726 33.625 31.823 0.126 0.000 0.982 68 V HN 0.425 nan 8.190 nan 0.000 0.443 69 E N 4.282 124.577 120.200 0.160 0.000 2.384 69 E HA 0.388 4.738 4.350 -0.000 0.000 0.266 69 E C -1.083 175.655 176.600 0.230 0.000 1.012 69 E CA -0.202 56.275 56.400 0.128 0.000 0.901 69 E CB 0.643 30.365 29.700 0.038 0.000 0.967 69 E HN 0.574 nan 8.360 nan 0.000 0.435 70 F N 0.972 120.930 119.950 0.013 0.000 2.685 70 F HA 0.454 4.981 4.527 -0.000 0.000 0.315 70 F C -1.020 174.788 175.800 0.013 0.000 1.126 70 F CA -1.376 56.639 58.000 0.024 0.000 0.950 70 F CB 0.909 39.938 39.000 0.049 0.000 1.360 70 F HN 0.139 nan 8.300 nan 0.000 0.469 71 D N 1.608 122.093 120.400 0.142 0.000 2.256 71 D HA 0.246 4.886 4.640 -0.000 0.000 0.250 71 D C -0.970 175.382 176.300 0.086 0.000 1.093 71 D CA 0.162 54.180 54.000 0.030 0.000 0.882 71 D CB 1.922 42.764 40.800 0.069 0.000 1.185 71 D HN 0.770 nan 8.370 nan 0.000 0.437 72 E N 1.530 121.701 120.200 -0.048 0.000 2.314 72 E HA 0.242 4.592 4.350 -0.000 0.000 0.272 72 E C -1.310 175.274 176.600 -0.027 0.000 0.884 72 E CA -0.641 55.764 56.400 0.008 0.000 0.753 72 E CB 1.675 31.329 29.700 -0.077 0.000 1.213 72 E HN 0.244 nan 8.360 nan 0.000 0.432 73 E N 2.948 123.148 120.200 0.001 0.000 2.114 73 E HA 0.185 4.534 4.350 -0.000 0.000 0.266 73 E C -0.465 176.115 176.600 -0.033 0.000 0.896 73 E CA -0.579 55.803 56.400 -0.030 0.000 0.750 73 E CB 1.670 31.361 29.700 -0.014 0.000 1.121 73 E HN 0.646 nan 8.360 nan 0.000 0.413 74 T N -1.029 113.481 114.554 -0.072 0.000 2.813 74 T HA 0.007 4.357 4.350 -0.000 0.000 0.297 74 T C 1.295 175.984 174.700 -0.019 0.000 1.036 74 T CA -0.670 61.397 62.100 -0.055 0.000 1.044 74 T CB 1.441 70.239 68.868 -0.116 0.000 0.993 74 T HN 0.225 nan 8.240 nan 0.000 0.535 75 V N 1.358 121.290 119.914 0.031 0.000 2.469 75 V HA -0.140 3.980 4.120 -0.000 0.000 0.251 75 V C 2.069 178.232 176.094 0.115 0.000 1.064 75 V CA 2.562 64.910 62.300 0.080 0.000 1.066 75 V CB -0.993 30.930 31.823 0.166 0.000 0.667 75 V HN 1.044 nan 8.190 nan 0.000 0.461 76 D N -1.362 119.076 120.400 0.064 0.000 2.340 76 D HA 0.163 4.803 4.640 -0.000 0.000 0.220 76 D C 1.456 177.758 176.300 0.003 0.000 1.039 76 D CA 0.959 54.989 54.000 0.051 0.000 0.866 76 D CB 0.457 41.246 40.800 -0.017 0.000 0.913 76 D HN 0.688 nan 8.370 nan 0.000 0.523 77 G N 0.959 109.743 108.800 -0.026 0.000 2.179 77 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.220 77 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.220 77 G C 0.231 175.083 174.900 -0.080 0.000 0.990 77 G CA -0.390 44.686 45.100 -0.039 0.000 0.646 77 G HN 0.354 nan 8.290 nan 0.000 0.517 78 R N 0.406 120.811 120.500 -0.157 0.000 2.490 78 R HA 0.521 4.861 4.340 -0.000 0.000 0.278 78 R C 0.075 176.268 176.300 -0.177 0.000 1.069 78 R CA -0.085 55.872 56.100 -0.238 0.000 1.080 78 R CB 0.632 30.604 30.300 -0.548 0.000 1.030 78 R HN 0.102 nan 8.270 nan 0.000 0.491 79 K N 2.587 122.918 120.400 -0.114 0.000 2.334 79 K HA 0.234 4.553 4.320 -0.000 0.000 0.265 79 K C -0.524 176.051 176.600 -0.042 0.000 1.039 79 K CA -0.453 55.799 56.287 -0.059 0.000 0.920 79 K CB 1.324 33.818 32.500 -0.010 0.000 1.160 79 K HN 0.372 nan 8.250 nan 0.000 0.451 80 V N -0.527 119.339 119.914 -0.081 0.000 3.103 80 V HA 0.574 4.693 4.120 -0.000 0.000 0.318 80 V C -0.791 175.254 176.094 -0.082 0.000 1.114 80 V CA -1.119 61.158 62.300 -0.037 0.000 1.020 80 V CB 1.947 33.708 31.823 -0.104 0.000 1.085 80 V HN 0.396 nan 8.190 nan 0.000 0.446 81 K N 1.948 122.314 120.400 -0.058 0.000 2.240 81 K HA 0.663 4.983 4.320 -0.000 0.000 0.271 81 K C -0.616 175.838 176.600 -0.243 0.000 1.018 81 K CA -0.016 56.186 56.287 -0.141 0.000 0.874 81 K CB 1.536 34.001 32.500 -0.060 0.000 1.098 81 K HN 0.868 nan 8.250 nan 0.000 0.458 82 S N 2.368 117.749 115.700 -0.532 0.000 2.566 82 S HA 0.645 5.114 4.470 -0.000 0.000 0.298 82 S C -0.666 173.602 174.600 -0.554 0.000 1.083 82 S CA -0.783 57.038 58.200 -0.633 0.000 0.978 82 S CB 1.616 64.226 63.200 -0.983 0.000 1.073 82 S HN 0.594 nan 8.310 nan 0.000 0.491 83 I N 2.527 122.937 120.570 -0.268 0.000 2.644 83 I HA 0.548 4.718 4.170 -0.000 0.000 0.291 83 I C -1.968 174.103 176.117 -0.077 0.000 1.180 83 I CA -0.818 60.436 61.300 -0.077 0.000 1.040 83 I CB 1.041 39.021 38.000 -0.033 0.000 1.255 83 I HN 0.607 nan 8.210 nan 0.000 0.422 84 I N 6.527 127.073 120.570 -0.041 0.000 2.466 84 I HA 0.432 4.601 4.170 -0.000 0.000 0.289 84 I C -0.241 175.879 176.117 0.005 0.000 1.026 84 I CA -0.378 60.860 61.300 -0.103 0.000 1.078 84 I CB 2.278 40.064 38.000 -0.357 0.000 1.249 84 I HN 0.548 nan 8.210 nan 0.000 0.429 85 T N 3.040 117.591 114.554 -0.004 0.000 2.926 85 T HA 0.672 5.022 4.350 -0.000 0.000 0.289 85 T C -0.829 173.879 174.700 0.014 0.000 1.054 85 T CA -0.833 61.281 62.100 0.024 0.000 1.015 85 T CB 2.238 71.118 68.868 0.019 0.000 1.167 85 T HN 0.284 nan 8.240 nan 0.000 0.526 86 L N 1.824 123.065 121.223 0.029 0.000 2.276 86 L HA 0.559 4.899 4.340 -0.000 0.000 0.286 86 L C -1.411 175.481 176.870 0.035 0.000 1.024 86 L CA -0.239 54.620 54.840 0.031 0.000 0.826 86 L CB 0.362 42.451 42.059 0.049 0.000 1.211 86 L HN 0.670 nan 8.230 nan 0.000 0.422 87 D N 4.532 124.952 120.400 0.034 0.000 2.696 87 D HA 0.445 5.085 4.640 -0.000 0.000 0.251 87 D C 0.615 176.941 176.300 0.043 0.000 1.188 87 D CA 0.183 54.203 54.000 0.033 0.000 0.876 87 D CB 2.004 42.817 40.800 0.021 0.000 1.334 87 D HN 0.796 nan 8.370 nan 0.000 0.540 88 G N 1.741 110.566 108.800 0.042 0.000 2.283 88 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.280 88 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.280 88 G C 1.081 176.018 174.900 0.062 0.000 1.029 88 G CA 0.752 45.879 45.100 0.043 0.000 0.840 88 G HN 1.245 nan 8.290 nan 0.000 0.505 89 G N -2.502 106.348 108.800 0.084 0.000 2.179 89 G HA2 0.191 4.151 3.960 -0.000 0.000 0.260 89 G HA3 0.191 4.151 3.960 -0.000 0.000 0.260 89 G C 0.647 175.682 174.900 0.225 0.000 0.977 89 G CA 1.294 46.471 45.100 0.127 0.000 0.641 89 G HN 2.354 nan 8.290 nan 0.000 0.533 90 A N -0.416 122.505 122.820 0.168 0.000 2.330 90 A HA 0.863 5.183 4.320 -0.000 0.000 0.329 90 A C -0.080 177.517 177.584 0.023 0.000 1.135 90 A CA -0.683 51.462 52.037 0.180 0.000 0.817 90 A CB 1.132 20.194 19.000 0.104 0.000 1.269 90 A HN 0.726 nan 8.150 nan 0.000 0.469 91 L N 1.793 122.928 121.223 -0.146 0.000 2.257 91 L HA 0.418 4.758 4.340 -0.000 0.000 0.290 91 L C -0.876 175.916 176.870 -0.131 0.000 1.044 91 L CA -0.578 54.131 54.840 -0.219 0.000 0.810 91 L CB 1.307 43.097 42.059 -0.449 0.000 1.193 91 L HN 0.402 nan 8.230 nan 0.000 0.425 92 V N 3.981 123.847 119.914 -0.081 0.000 2.347 92 V HA 0.306 4.426 4.120 -0.000 0.000 0.280 92 V C -0.078 175.971 176.094 -0.075 0.000 1.021 92 V CA -0.520 61.743 62.300 -0.061 0.000 0.847 92 V CB 1.429 33.235 31.823 -0.028 0.000 0.990 92 V HN 0.761 nan 8.190 nan 0.000 0.444 93 Q N 3.993 123.741 119.800 -0.086 0.000 2.312 93 Q HA 0.719 5.059 4.340 -0.000 0.000 0.263 93 Q C -1.750 174.214 176.000 -0.060 0.000 0.995 93 Q CA -0.498 55.244 55.803 -0.102 0.000 0.853 93 Q CB 2.274 30.928 28.738 -0.140 0.000 1.300 93 Q HN 0.559 nan 8.270 nan 0.000 0.448 94 V N 4.037 123.914 119.914 -0.062 0.000 2.495 94 V HA 0.363 4.483 4.120 -0.000 0.000 0.298 94 V C -0.745 175.328 176.094 -0.035 0.000 1.031 94 V CA -0.678 61.609 62.300 -0.021 0.000 0.871 94 V CB 1.798 33.613 31.823 -0.013 0.000 0.988 94 V HN 0.832 nan 8.190 nan 0.000 0.432 95 Q N 3.900 123.722 119.800 0.036 0.000 2.316 95 Q HA 0.613 4.952 4.340 -0.000 0.000 0.264 95 Q C -1.118 175.018 176.000 0.227 0.000 0.987 95 Q CA -0.725 55.112 55.803 0.056 0.000 0.852 95 Q CB 2.814 31.571 28.738 0.032 0.000 1.287 95 Q HN 0.601 nan 8.270 nan 0.000 0.448 96 K N 2.325 122.849 120.400 0.206 0.000 2.378 96 K HA 0.651 4.971 4.320 -0.000 0.000 0.252 96 K C -1.388 175.428 176.600 0.360 0.000 0.931 96 K CA -0.765 55.661 56.287 0.231 0.000 0.794 96 K CB 1.970 34.505 32.500 0.058 0.000 1.181 96 K HN 0.671 nan 8.250 nan 0.000 0.425 97 W N 0.803 122.074 121.300 -0.048 0.000 3.571 97 W HA 0.255 4.915 4.660 -0.000 0.000 0.294 97 W C -1.350 175.149 176.519 -0.034 0.000 1.257 97 W CA -0.778 56.542 57.345 -0.042 0.000 1.206 97 W CB 0.482 29.917 29.460 -0.042 0.000 1.325 97 W HN 0.568 nan 8.180 nan 0.000 0.546 98 D N 2.587 122.913 120.400 -0.123 0.000 2.702 98 D HA -0.148 4.492 4.640 -0.000 0.000 0.233 98 D C 1.463 177.575 176.300 -0.313 0.000 1.164 98 D CA 2.799 56.673 54.000 -0.209 0.000 0.638 98 D CB -1.260 39.432 40.800 -0.179 0.000 1.041 98 D HN 1.752 nan 8.370 nan 0.000 0.422 99 G N -0.809 107.837 108.800 -0.258 0.000 2.168 99 G HA2 -0.372 3.587 3.960 -0.000 0.000 0.263 99 G HA3 -0.372 3.587 3.960 -0.000 0.000 0.263 99 G C 0.360 175.064 174.900 -0.327 0.000 0.977 99 G CA 1.003 45.962 45.100 -0.234 0.000 0.659 99 G HN 0.530 nan 8.290 nan 0.000 0.533 100 K N -0.160 119.898 120.400 -0.569 0.000 2.306 100 K HA 0.774 5.093 4.320 -0.000 0.000 0.236 100 K C -0.040 176.217 176.600 -0.572 0.000 1.013 100 K CA -0.082 55.798 56.287 -0.678 0.000 0.857 100 K CB 2.008 33.838 32.500 -1.117 0.000 1.214 100 K HN 0.556 nan 8.250 nan 0.000 0.449 101 S N -0.675 114.833 115.700 -0.320 0.000 2.550 101 S HA 0.528 4.998 4.470 -0.000 0.000 0.270 101 S C -1.065 173.619 174.600 0.140 0.000 1.145 101 S CA -0.752 57.442 58.200 -0.010 0.000 0.852 101 S CB 2.085 65.279 63.200 -0.009 0.000 1.119 101 S HN 0.551 nan 8.310 nan 0.000 0.465 102 T N 0.718 115.432 114.554 0.266 0.000 2.900 102 T HA 0.717 5.066 4.350 -0.000 0.000 0.303 102 T C -1.365 173.440 174.700 0.174 0.000 1.142 102 T CA -0.259 61.999 62.100 0.263 0.000 1.007 102 T CB 1.900 71.007 68.868 0.398 0.000 1.156 102 T HN 0.799 nan 8.240 nan 0.000 0.490 103 T N 3.798 118.434 114.554 0.137 0.000 2.829 103 T HA 0.668 5.018 4.350 -0.000 0.000 0.280 103 T C -0.565 174.155 174.700 0.032 0.000 0.999 103 T CA -0.462 61.676 62.100 0.064 0.000 0.983 103 T CB 0.620 69.512 68.868 0.039 0.000 0.968 103 T HN 0.502 nan 8.240 nan 0.000 0.446 104 I N 3.184 123.751 120.570 -0.006 0.000 2.410 104 I HA 0.389 4.559 4.170 -0.000 0.000 0.286 104 I C -0.205 175.875 176.117 -0.060 0.000 1.009 104 I CA -0.796 60.478 61.300 -0.044 0.000 1.111 104 I CB 1.623 39.598 38.000 -0.041 0.000 1.262 104 I HN 0.315 nan 8.210 nan 0.000 0.443 105 K N 6.571 126.934 120.400 -0.060 0.000 2.244 105 K HA 0.635 4.955 4.320 -0.000 0.000 0.260 105 K C -0.777 175.785 176.600 -0.064 0.000 0.951 105 K CA -0.779 55.474 56.287 -0.056 0.000 0.826 105 K CB 1.988 34.471 32.500 -0.029 0.000 1.108 105 K HN 0.453 nan 8.250 nan 0.000 0.433 106 R N 2.893 123.342 120.500 -0.084 0.000 2.393 106 R HA 0.289 4.629 4.340 -0.000 0.000 0.315 106 R C -0.679 175.678 176.300 0.095 0.000 0.952 106 R CA -0.797 55.260 56.100 -0.071 0.000 0.842 106 R CB 1.469 31.640 30.300 -0.215 0.000 1.163 106 R HN 0.651 nan 8.270 nan 0.000 0.450 107 K N 1.290 121.783 120.400 0.154 0.000 2.509 107 K HA 0.536 4.855 4.320 -0.000 0.000 0.266 107 K C -0.704 175.918 176.600 0.036 0.000 0.987 107 K CA -1.256 55.153 56.287 0.204 0.000 0.868 107 K CB 1.733 34.286 32.500 0.089 0.000 1.421 107 K HN 0.097 nan 8.250 nan 0.000 0.444 108 R N 1.096 121.542 120.500 -0.090 0.000 2.428 108 R HA 0.312 4.651 4.340 -0.000 0.000 0.294 108 R C -1.114 175.140 176.300 -0.077 0.000 1.000 108 R CA -0.495 55.495 56.100 -0.184 0.000 0.960 108 R CB 0.794 30.915 30.300 -0.298 0.000 1.076 108 R HN 0.812 nan 8.270 nan 0.000 0.475 109 D N 1.251 121.621 120.400 -0.050 0.000 2.386 109 D HA 0.330 4.969 4.640 -0.000 0.000 0.247 109 D C 0.690 176.992 176.300 0.003 0.000 1.336 109 D CA 0.485 54.476 54.000 -0.016 0.000 0.976 109 D CB 0.988 41.785 40.800 -0.005 0.000 1.257 109 D HN 0.656 nan 8.370 nan 0.000 0.570 110 G N 4.822 113.623 108.800 0.002 0.000 2.591 110 G HA2 -0.335 3.624 3.960 -0.000 0.000 0.298 110 G HA3 -0.335 3.624 3.960 -0.000 0.000 0.298 110 G C 0.600 175.521 174.900 0.035 0.000 1.195 110 G CA 0.728 45.837 45.100 0.016 0.000 0.989 110 G HN 0.611 nan 8.290 nan 0.000 0.551 111 D N 1.149 121.585 120.400 0.059 0.000 2.328 111 D HA 0.228 4.867 4.640 -0.000 0.000 0.221 111 D C 0.814 177.233 176.300 0.199 0.000 1.072 111 D CA 0.558 54.620 54.000 0.102 0.000 0.850 111 D CB 0.187 41.031 40.800 0.073 0.000 0.922 111 D HN 0.475 nan 8.370 nan 0.000 0.516 112 K N 0.108 120.598 120.400 0.150 0.000 2.245 112 K HA 0.524 4.844 4.320 -0.000 0.000 0.234 112 K C -0.684 175.919 176.600 0.004 0.000 1.021 112 K CA -1.151 55.245 56.287 0.182 0.000 0.898 112 K CB 1.833 34.398 32.500 0.108 0.000 1.163 112 K HN 0.043 nan 8.250 nan 0.000 0.459 113 L N 0.817 121.964 121.223 -0.126 0.000 2.349 113 L HA 0.361 4.701 4.340 -0.000 0.000 0.278 113 L C -1.349 175.457 176.870 -0.106 0.000 0.996 113 L CA -0.667 53.922 54.840 -0.418 0.000 0.825 113 L CB 1.668 43.005 42.059 -1.203 0.000 1.243 113 L HN 0.266 nan 8.230 nan 0.000 0.412 114 V N 5.778 125.653 119.914 -0.066 0.000 2.459 114 V HA 0.580 4.700 4.120 -0.000 0.000 0.295 114 V C -0.416 175.674 176.094 -0.007 0.000 1.029 114 V CA -0.673 61.631 62.300 0.006 0.000 0.874 114 V CB 1.893 33.717 31.823 0.001 0.000 0.985 114 V HN 0.521 nan 8.190 nan 0.000 0.438 115 V N 4.355 124.283 119.914 0.023 0.000 2.384 115 V HA 0.470 4.589 4.120 -0.000 0.000 0.287 115 V C -0.166 175.906 176.094 -0.037 0.000 1.020 115 V CA -0.546 61.741 62.300 -0.020 0.000 0.850 115 V CB 1.600 33.419 31.823 -0.006 0.000 0.987 115 V HN 0.985 nan 8.190 nan 0.000 0.436 116 E N 3.908 124.075 120.200 -0.055 0.000 2.176 116 E HA 0.545 4.895 4.350 -0.000 0.000 0.267 116 E C -1.385 175.145 176.600 -0.117 0.000 0.893 116 E CA -0.401 55.958 56.400 -0.069 0.000 0.761 116 E CB 1.436 31.114 29.700 -0.038 0.000 1.133 116 E HN 0.736 nan 8.360 nan 0.000 0.409 117 C N 3.968 123.140 119.300 -0.213 0.000 2.417 117 C HA 0.677 5.137 4.460 -0.000 0.000 0.324 117 C C -0.611 174.214 174.990 -0.274 0.000 1.240 117 C CA -0.718 58.062 59.018 -0.397 0.000 1.632 117 C CB 0.752 27.891 27.740 -1.002 0.000 2.241 117 C HN 0.548 nan 8.230 nan 0.000 0.499 118 V N 4.026 123.925 119.914 -0.025 0.000 2.638 118 V HA 0.685 4.804 4.120 -0.000 0.000 0.306 118 V C -0.493 175.794 176.094 0.322 0.000 1.052 118 V CA -0.318 62.070 62.300 0.146 0.000 0.885 118 V CB 1.692 33.563 31.823 0.081 0.000 0.999 118 V HN 0.855 nan 8.190 nan 0.000 0.424 119 M N 4.517 124.316 119.600 0.332 0.000 2.149 119 M HA 0.512 4.991 4.480 -0.000 0.000 0.273 119 M C -0.271 176.100 176.300 0.120 0.000 0.972 119 M CA -0.376 55.060 55.300 0.228 0.000 0.984 119 M CB 1.143 33.831 32.600 0.146 0.000 1.699 119 M HN 0.600 nan 8.290 nan 0.000 0.462 120 K N 4.109 124.553 120.400 0.074 0.000 3.311 120 K HA -0.222 4.098 4.320 -0.000 0.000 0.270 120 K C 0.807 177.434 176.600 0.046 0.000 0.927 120 K CA 0.909 57.219 56.287 0.038 0.000 0.706 120 K CB -2.067 30.442 32.500 0.014 0.000 1.418 120 K HN 1.357 nan 8.250 nan 0.000 0.459 121 G N -1.419 107.415 108.800 0.056 0.000 2.363 121 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.238 121 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.238 121 G C 0.269 175.209 174.900 0.067 0.000 1.062 121 G CA 0.028 45.158 45.100 0.051 0.000 0.629 121 G HN 0.296 nan 8.290 nan 0.000 0.514 122 V N 3.128 123.096 119.914 0.090 0.000 2.470 122 V HA 0.523 4.643 4.120 -0.000 0.000 0.276 122 V C 0.899 177.084 176.094 0.152 0.000 1.040 122 V CA 0.739 63.107 62.300 0.113 0.000 1.008 122 V CB 0.904 32.799 31.823 0.121 0.000 0.990 122 V HN 0.876 nan 8.190 nan 0.000 0.477 123 T N 1.652 116.270 114.554 0.106 0.000 2.829 123 T HA 0.656 5.006 4.350 -0.000 0.000 0.280 123 T C -0.364 174.374 174.700 0.063 0.000 0.999 123 T CA -0.650 61.493 62.100 0.072 0.000 0.983 123 T CB 1.746 70.638 68.868 0.041 0.000 0.968 123 T HN 0.605 nan 8.240 nan 0.000 0.446 124 S N 1.563 117.269 115.700 0.010 0.000 2.513 124 S HA 0.725 5.195 4.470 -0.000 0.000 0.299 124 S C -0.839 173.752 174.600 -0.015 0.000 1.087 124 S CA -0.542 57.681 58.200 0.037 0.000 1.012 124 S CB 1.414 64.685 63.200 0.119 0.000 1.044 124 S HN 0.881 nan 8.310 nan 0.000 0.485 125 T N 4.285 118.841 114.554 0.003 0.000 2.841 125 T HA 0.555 4.905 4.350 -0.000 0.000 0.285 125 T C -0.826 173.847 174.700 -0.045 0.000 0.991 125 T CA -0.651 61.436 62.100 -0.021 0.000 0.966 125 T CB 1.103 69.966 68.868 -0.010 0.000 0.962 125 T HN 0.616 nan 8.240 nan 0.000 0.438 126 R N 1.649 122.114 120.500 -0.058 0.000 2.561 126 R HA 0.707 5.047 4.340 -0.000 0.000 0.297 126 R C -1.215 175.058 176.300 -0.046 0.000 0.969 126 R CA -0.759 55.272 56.100 -0.115 0.000 0.879 126 R CB 2.079 32.278 30.300 -0.167 0.000 1.178 126 R HN 0.371 nan 8.270 nan 0.000 0.445 127 V N 3.929 123.759 119.914 -0.141 0.000 2.459 127 V HA 0.469 4.588 4.120 -0.000 0.000 0.295 127 V C -0.976 175.031 176.094 -0.145 0.000 1.029 127 V CA -0.747 61.527 62.300 -0.043 0.000 0.874 127 V CB 1.160 32.965 31.823 -0.030 0.000 0.985 127 V HN 0.584 nan 8.190 nan 0.000 0.438 128 Y N 2.182 122.493 120.300 0.018 0.000 2.524 128 Y HA 0.642 5.192 4.550 -0.000 0.000 0.344 128 Y C 0.308 176.380 175.900 0.286 0.000 1.012 128 Y CA -1.136 57.043 58.100 0.132 0.000 1.068 128 Y CB 1.841 40.395 38.460 0.158 0.000 1.249 128 Y HN 0.763 nan 8.280 nan 0.000 0.468 129 E N 0.933 121.413 120.200 0.466 0.000 2.299 129 E HA 0.615 4.965 4.350 -0.000 0.000 0.265 129 E C -1.185 175.571 176.600 0.261 0.000 0.911 129 E CA -1.351 55.276 56.400 0.378 0.000 0.789 129 E CB 1.704 31.503 29.700 0.164 0.000 1.246 129 E HN 0.491 nan 8.360 nan 0.000 0.427 130 R N 0.822 121.277 120.500 -0.075 0.000 2.489 130 R HA 0.290 4.630 4.340 -0.000 0.000 0.287 130 R C 0.189 176.371 176.300 -0.197 0.000 1.053 130 R CA 0.158 55.991 56.100 -0.446 0.000 1.036 130 R CB 0.706 30.672 30.300 -0.557 0.000 0.966 130 R HN 0.651 nan 8.270 nan 0.000 0.432 131 A N 0.000 122.705 122.820 -0.192 0.000 2.254 131 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 131 A CA 0.000 51.983 52.037 -0.090 0.000 0.836 131 A CB 0.000 18.964 19.000 -0.060 0.000 0.831 131 A HN 0.000 nan 8.150 nan 0.000 0.486