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 1fx1_1_A DATA FIRST_RESID 2 DATA SEQUENCE PKALIVYGST TGNTEYTAET IARQLANAGY EVDSRDAASV EAGGLFEGFD DATA SEQUENCE LVLLGCSTWG DDSIELQDDF IPLFDSLEET GAQGRKVACF GCGDSSYEYF DATA SEQUENCE CGAVDAIEEK LKNLGAEIVQ DGLRIDGDPR AARDDIVGWA HDVRGAI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.068 177.300 -0.386 0.000 1.155 2 P CA 0.000 62.841 63.100 -0.432 0.000 0.800 2 P CB 0.000 31.441 31.700 -0.431 0.000 0.726 3 K N 0.349 120.594 120.400 -0.258 0.000 2.559 3 K HA 0.809 5.127 4.320 -0.003 0.000 0.249 3 K C -1.084 175.600 176.600 0.140 0.000 0.958 3 K CA -0.214 56.058 56.287 -0.026 0.000 0.901 3 K CB 1.529 34.024 32.500 -0.008 0.000 1.124 3 K HN 0.537 nan 8.250 nan 0.000 0.437 4 A N 3.120 126.051 122.820 0.185 0.000 2.337 4 A HA 0.739 5.057 4.320 -0.003 0.000 0.331 4 A C -1.511 176.118 177.584 0.075 0.000 1.137 4 A CA -0.693 51.465 52.037 0.200 0.000 0.807 4 A CB 1.013 20.215 19.000 0.336 0.000 1.250 4 A HN 0.587 nan 8.150 nan 0.000 0.468 5 L N 1.596 122.700 121.223 -0.200 0.000 2.381 5 L HA 0.811 5.149 4.340 -0.003 0.000 0.268 5 L C -1.238 175.527 176.870 -0.174 0.000 0.997 5 L CA -0.325 54.237 54.840 -0.464 0.000 0.818 5 L CB 1.565 42.967 42.059 -1.096 0.000 1.310 5 L HN 0.595 nan 8.230 nan 0.000 0.416 6 I N 5.163 125.699 120.570 -0.057 0.000 2.512 6 I HA 0.496 4.665 4.170 -0.003 0.000 0.287 6 I C -1.221 174.976 176.117 0.134 0.000 1.069 6 I CA -0.807 60.554 61.300 0.102 0.000 1.056 6 I CB 2.039 40.191 38.000 0.255 0.000 1.229 6 I HN 0.226 nan 8.210 nan 0.000 0.429 7 V N 6.739 126.723 119.914 0.116 0.000 2.487 7 V HA 0.552 4.670 4.120 -0.003 0.000 0.298 7 V C -1.006 175.184 176.094 0.159 0.000 1.028 7 V CA -0.696 61.667 62.300 0.104 0.000 0.860 7 V CB 1.581 33.517 31.823 0.188 0.000 0.991 7 V HN 0.670 nan 8.190 nan 0.000 0.427 8 Y N 1.428 121.790 120.300 0.103 0.000 2.588 8 Y HA 0.933 5.482 4.550 -0.002 0.000 0.343 8 Y C -0.040 175.921 175.900 0.102 0.000 1.065 8 Y CA -1.408 56.699 58.100 0.012 0.000 1.038 8 Y CB 2.072 40.562 38.460 0.050 0.000 1.297 8 Y HN 0.685 nan 8.280 nan 0.000 0.467 9 G N 0.857 109.787 108.800 0.217 0.000 2.675 9 G HA2 0.494 4.453 3.960 -0.003 0.000 0.297 9 G HA3 0.494 4.453 3.960 -0.003 0.000 0.297 9 G C -1.651 173.381 174.900 0.219 0.000 1.399 9 G CA -0.815 44.409 45.100 0.208 0.000 0.981 9 G HN 0.655 nan 8.290 nan 0.000 0.519 10 S N 1.526 117.385 115.700 0.264 0.000 2.647 10 S HA 0.553 5.022 4.470 -0.003 0.000 0.300 10 S C 0.967 175.662 174.600 0.157 0.000 1.129 10 S CA -0.510 57.827 58.200 0.228 0.000 1.029 10 S CB 1.653 64.997 63.200 0.241 0.000 1.007 10 S HN 0.440 nan 8.310 nan 0.000 0.484 11 T N 2.298 116.939 114.554 0.146 0.000 2.818 11 T HA -0.021 4.327 4.350 -0.003 0.000 0.246 11 T C 1.977 176.730 174.700 0.089 0.000 1.036 11 T CA 1.615 63.730 62.100 0.024 0.000 1.160 11 T CB -0.320 68.421 68.868 -0.213 0.000 0.869 11 T HN 0.776 nan 8.240 nan 0.000 0.419 12 T N -1.577 113.095 114.554 0.198 0.000 3.086 12 T HA 0.464 4.813 4.350 -0.003 0.000 0.250 12 T C 1.578 176.349 174.700 0.119 0.000 1.074 12 T CA 0.938 63.131 62.100 0.154 0.000 0.988 12 T CB 0.374 69.358 68.868 0.193 0.000 0.988 12 T HN 0.540 nan 8.240 nan 0.000 0.530 13 G N 1.517 110.393 108.800 0.128 0.000 2.253 13 G HA2 -0.272 3.687 3.960 -0.003 0.000 0.209 13 G HA3 -0.272 3.687 3.960 -0.003 0.000 0.209 13 G C 0.954 175.910 174.900 0.093 0.000 0.997 13 G CA 0.169 45.329 45.100 0.101 0.000 0.640 13 G HN 0.421 nan 8.290 nan 0.000 0.496 14 N N 0.958 119.709 118.700 0.085 0.000 2.120 14 N HA -0.058 4.680 4.740 -0.003 0.000 0.188 14 N C 2.129 177.690 175.510 0.084 0.000 1.024 14 N CA 1.978 55.061 53.050 0.054 0.000 0.852 14 N CB -0.667 37.836 38.487 0.026 0.000 1.003 14 N HN 0.450 nan 8.380 nan 0.000 0.424 15 T N 0.750 115.362 114.554 0.097 0.000 2.915 15 T HA -0.085 4.263 4.350 -0.003 0.000 0.269 15 T C 1.727 176.449 174.700 0.037 0.000 1.071 15 T CA 0.810 62.980 62.100 0.117 0.000 1.132 15 T CB 0.088 69.043 68.868 0.146 0.000 0.878 15 T HN 0.387 nan 8.240 nan 0.000 0.479 16 E N -0.024 120.150 120.200 -0.043 0.000 2.046 16 E HA -0.133 4.216 4.350 -0.003 0.000 0.190 16 E C 1.938 178.415 176.600 -0.205 0.000 0.982 16 E CA 0.710 56.928 56.400 -0.303 0.000 0.800 16 E CB -0.200 29.412 29.700 -0.146 0.000 0.756 16 E HN 0.639 nan 8.360 nan 0.000 0.449 17 Y N 1.383 121.590 120.300 -0.155 0.000 2.114 17 Y HA -0.272 4.277 4.550 -0.003 0.000 0.282 17 Y C 2.378 178.175 175.900 -0.172 0.000 1.165 17 Y CA 2.387 60.409 58.100 -0.130 0.000 1.148 17 Y CB -0.600 37.809 38.460 -0.085 0.000 0.972 17 Y HN 0.012 nan 8.280 nan 0.000 0.504 18 T N 0.737 115.320 114.554 0.048 0.000 2.665 18 T HA -0.275 4.074 4.350 -0.003 0.000 0.268 18 T C 2.046 176.478 174.700 -0.447 0.000 1.035 18 T CA 1.779 63.785 62.100 -0.156 0.000 1.151 18 T CB -0.820 67.948 68.868 -0.167 0.000 0.862 18 T HN 0.554 nan 8.240 nan 0.000 0.438 19 A N 1.933 124.538 122.820 -0.358 0.000 1.898 19 A HA -0.130 4.189 4.320 -0.003 0.000 0.216 19 A C 2.114 179.566 177.584 -0.221 0.000 1.181 19 A CA 1.749 53.642 52.037 -0.241 0.000 0.620 19 A CB -0.533 18.443 19.000 -0.041 0.000 0.819 19 A HN 0.761 nan 8.150 nan 0.000 0.442 20 E N -0.695 119.341 120.200 -0.274 0.000 2.338 20 E HA -0.087 4.261 4.350 -0.003 0.000 0.197 20 E C 1.507 177.949 176.600 -0.264 0.000 1.007 20 E CA 1.335 57.602 56.400 -0.222 0.000 0.849 20 E CB -0.575 28.994 29.700 -0.219 0.000 0.774 20 E HN 0.470 nan 8.360 nan 0.000 0.506 21 T N 1.174 115.506 114.554 -0.369 0.000 2.942 21 T HA 0.056 4.405 4.350 -0.003 0.000 0.265 21 T C 1.895 176.459 174.700 -0.227 0.000 1.062 21 T CA 0.565 62.453 62.100 -0.354 0.000 1.139 21 T CB -0.070 68.525 68.868 -0.456 0.000 0.883 21 T HN 0.132 nan 8.240 nan 0.000 0.468 22 I N 1.461 121.892 120.570 -0.231 0.000 2.233 22 I HA -0.091 4.078 4.170 -0.003 0.000 0.243 22 I C 2.935 178.995 176.117 -0.095 0.000 1.093 22 I CA 0.973 62.186 61.300 -0.145 0.000 1.380 22 I CB -0.458 37.443 38.000 -0.166 0.000 1.067 22 I HN 0.169 nan 8.210 nan 0.000 0.413 23 A N 0.773 123.547 122.820 -0.076 0.000 1.858 23 A HA -0.249 4.069 4.320 -0.003 0.000 0.216 23 A C 2.410 179.957 177.584 -0.062 0.000 1.190 23 A CA 1.817 53.835 52.037 -0.032 0.000 0.617 23 A CB -0.685 18.317 19.000 0.004 0.000 0.827 23 A HN 0.282 nan 8.150 nan 0.000 0.443 24 R N -1.080 119.371 120.500 -0.083 0.000 2.127 24 R HA -0.132 4.207 4.340 -0.003 0.000 0.238 24 R C 2.279 178.527 176.300 -0.087 0.000 1.134 24 R CA 1.454 57.509 56.100 -0.076 0.000 0.975 24 R CB -0.117 30.130 30.300 -0.089 0.000 0.865 24 R HN 0.508 nan 8.270 nan 0.000 0.447 25 Q N -0.361 119.374 119.800 -0.108 0.000 2.245 25 Q HA -0.075 4.263 4.340 -0.003 0.000 0.201 25 Q C 1.825 177.709 176.000 -0.194 0.000 0.955 25 Q CA 0.784 56.517 55.803 -0.117 0.000 0.870 25 Q CB 0.137 28.818 28.738 -0.095 0.000 0.945 25 Q HN 0.236 nan 8.270 nan 0.000 0.461 26 L N 0.201 121.277 121.223 -0.246 0.000 2.007 26 L HA -0.016 4.322 4.340 -0.003 0.000 0.205 26 L C 2.309 178.942 176.870 -0.394 0.000 1.073 26 L CA 1.864 56.399 54.840 -0.508 0.000 0.744 26 L CB -1.417 40.362 42.059 -0.466 0.000 0.898 26 L HN 0.075 nan 8.230 nan 0.000 0.435 27 A N -0.444 122.293 122.820 -0.139 0.000 1.917 27 A HA -0.251 4.067 4.320 -0.003 0.000 0.219 27 A C 2.068 179.643 177.584 -0.015 0.000 1.182 27 A CA 2.020 54.058 52.037 0.002 0.000 0.633 27 A CB -0.755 18.259 19.000 0.024 0.000 0.819 27 A HN 0.514 nan 8.150 nan 0.000 0.448 28 N N 0.012 118.677 118.700 -0.058 0.000 2.443 28 N HA -0.018 4.721 4.740 -0.003 0.000 0.184 28 N C 1.353 176.835 175.510 -0.047 0.000 1.037 28 N CA 1.133 54.157 53.050 -0.042 0.000 0.896 28 N CB -0.359 38.098 38.487 -0.050 0.000 0.959 28 N HN 0.492 nan 8.380 nan 0.000 0.442 29 A N -0.757 122.005 122.820 -0.096 0.000 2.275 29 A HA 0.469 4.787 4.320 -0.003 0.000 0.212 29 A C 1.338 178.946 177.584 0.039 0.000 1.201 29 A CA 0.595 52.578 52.037 -0.090 0.000 0.843 29 A CB -0.150 18.699 19.000 -0.252 0.000 0.873 29 A HN 0.255 nan 8.150 nan 0.000 0.492 30 G N -2.150 106.696 108.800 0.076 0.000 2.138 30 G HA2 -0.258 3.700 3.960 -0.003 0.000 0.193 30 G HA3 -0.258 3.700 3.960 -0.003 0.000 0.193 30 G C 0.123 175.145 174.900 0.204 0.000 0.998 30 G CA 0.051 45.217 45.100 0.110 0.000 0.668 30 G HN 0.454 nan 8.290 nan 0.000 0.516 31 Y N 0.353 120.653 120.300 0.000 0.000 2.188 31 Y HA 0.453 5.001 4.550 -0.003 0.000 0.360 31 Y C 1.119 177.035 175.900 0.027 0.000 1.324 31 Y CA -0.077 58.031 58.100 0.013 0.000 1.726 31 Y CB 0.555 39.024 38.460 0.015 0.000 1.536 31 Y HN 0.116 nan 8.280 nan 0.000 0.628 32 E N 0.978 121.291 120.200 0.188 0.000 2.220 32 E HA 0.383 4.731 4.350 -0.003 0.000 0.256 32 E C -1.712 175.009 176.600 0.202 0.000 0.881 32 E CA -0.412 56.068 56.400 0.133 0.000 0.766 32 E CB 1.830 31.558 29.700 0.047 0.000 1.187 32 E HN 0.201 nan 8.360 nan 0.000 0.419 33 V N 2.166 122.204 119.914 0.206 0.000 2.638 33 V HA 0.273 4.391 4.120 -0.003 0.000 0.306 33 V C -0.725 175.475 176.094 0.177 0.000 1.052 33 V CA -0.955 61.475 62.300 0.216 0.000 0.885 33 V CB 2.075 34.019 31.823 0.202 0.000 0.999 33 V HN 0.624 nan 8.190 nan 0.000 0.424 34 D N 2.946 123.461 120.400 0.192 0.000 2.441 34 D HA 0.500 5.139 4.640 -0.003 0.000 0.231 34 D C 0.004 176.369 176.300 0.109 0.000 1.073 34 D CA -0.101 54.001 54.000 0.170 0.000 0.850 34 D CB 1.203 42.167 40.800 0.273 0.000 1.062 34 D HN 0.689 nan 8.370 nan 0.000 0.524 35 S N 3.443 119.220 115.700 0.130 0.000 2.442 35 S HA 0.645 5.113 4.470 -0.003 0.000 0.297 35 S C 0.010 174.714 174.600 0.175 0.000 1.131 35 S CA -0.945 57.361 58.200 0.177 0.000 1.092 35 S CB 1.669 64.990 63.200 0.203 0.000 0.998 35 S HN 0.467 nan 8.310 nan 0.000 0.478 36 R N 0.950 121.527 120.500 0.128 0.000 2.750 36 R HA 0.383 4.722 4.340 -0.003 0.000 0.281 36 R C 0.088 176.101 176.300 -0.477 0.000 0.972 36 R CA -0.719 55.353 56.100 -0.046 0.000 0.912 36 R CB 1.588 31.859 30.300 -0.048 0.000 1.187 36 R HN 0.737 nan 8.270 nan 0.000 0.464 37 D N 0.884 120.984 120.400 -0.501 0.000 2.214 37 D HA 0.099 4.738 4.640 -0.003 0.000 0.217 37 D C 0.724 176.718 176.300 -0.510 0.000 0.973 37 D CA 1.803 55.291 54.000 -0.855 0.000 0.880 37 D CB 0.629 41.250 40.800 -0.298 0.000 1.031 37 D HN 0.565 nan 8.370 nan 0.000 0.468 38 A N -0.742 121.934 122.820 -0.239 0.000 3.355 38 A HA 0.060 4.379 4.320 -0.003 0.000 0.195 38 A C 1.720 179.247 177.584 -0.096 0.000 0.929 38 A CA 1.029 52.973 52.037 -0.155 0.000 2.264 38 A CB -1.682 17.272 19.000 -0.076 0.000 0.451 38 A HN 0.462 nan 8.150 nan 0.000 0.562 39 A N 0.412 123.178 122.820 -0.090 0.000 2.066 39 A HA 0.324 4.642 4.320 -0.003 0.000 0.218 39 A C 1.622 179.174 177.584 -0.054 0.000 1.157 39 A CA 2.177 54.181 52.037 -0.056 0.000 0.670 39 A CB -0.455 18.522 19.000 -0.037 0.000 0.804 39 A HN 1.159 nan 8.150 nan 0.000 0.453 40 S N -0.667 114.995 115.700 -0.062 0.000 2.575 40 S HA 0.374 4.842 4.470 -0.003 0.000 0.237 40 S C -0.041 174.534 174.600 -0.043 0.000 0.975 40 S CA -0.305 57.869 58.200 -0.043 0.000 0.960 40 S CB 0.298 63.480 63.200 -0.031 0.000 0.822 40 S HN 0.144 nan 8.310 nan 0.000 0.472 41 V N 1.845 121.725 119.914 -0.058 0.000 2.547 41 V HA 0.444 4.562 4.120 -0.003 0.000 0.299 41 V C -0.118 175.934 176.094 -0.071 0.000 1.040 41 V CA -0.661 61.606 62.300 -0.056 0.000 0.913 41 V CB 1.994 33.780 31.823 -0.062 0.000 0.992 41 V HN 0.256 nan 8.190 nan 0.000 0.449 42 E N 1.885 122.044 120.200 -0.068 0.000 2.185 42 E HA 0.553 4.901 4.350 -0.003 0.000 0.261 42 E C 0.756 177.290 176.600 -0.110 0.000 0.879 42 E CA -0.079 56.271 56.400 -0.082 0.000 0.756 42 E CB 1.973 31.637 29.700 -0.059 0.000 1.152 42 E HN 0.814 nan 8.360 nan 0.000 0.416 43 A N 3.769 126.502 122.820 -0.146 0.000 1.997 43 A HA -0.280 4.038 4.320 -0.003 0.000 0.237 43 A C 1.435 178.909 177.584 -0.183 0.000 1.807 43 A CA 1.831 53.748 52.037 -0.199 0.000 0.863 43 A CB -1.881 17.016 19.000 -0.171 0.000 0.821 43 A HN 0.892 nan 8.150 nan 0.000 0.500 44 G N -1.039 107.684 108.800 -0.129 0.000 2.741 44 G HA2 0.269 4.227 3.960 -0.003 0.000 0.341 44 G HA3 0.269 4.227 3.960 -0.003 0.000 0.341 44 G C 1.484 176.333 174.900 -0.086 0.000 0.174 44 G CA 1.051 46.095 45.100 -0.093 0.000 1.200 44 G HN 2.346 nan 8.290 nan 0.000 0.461 45 G N 2.026 110.769 108.800 -0.095 0.000 2.256 45 G HA2 -0.406 3.552 3.960 -0.003 0.000 0.279 45 G HA3 -0.406 3.552 3.960 -0.003 0.000 0.279 45 G C 1.392 176.262 174.900 -0.050 0.000 0.998 45 G CA 0.871 45.932 45.100 -0.064 0.000 0.720 45 G HN 1.072 nan 8.290 nan 0.000 0.521 46 L N -1.456 119.689 121.223 -0.130 0.000 2.030 46 L HA -0.236 4.103 4.340 -0.003 0.000 0.222 46 L C 2.730 179.702 176.870 0.171 0.000 1.082 46 L CA 2.723 57.509 54.840 -0.090 0.000 0.785 46 L CB -0.362 41.456 42.059 -0.402 0.000 0.895 46 L HN 0.344 nan 8.230 nan 0.000 0.439 47 F N -0.174 119.859 119.950 0.138 0.000 2.325 47 F HA -0.013 4.513 4.527 -0.002 0.000 0.299 47 F C 1.400 177.398 175.800 0.329 0.000 1.090 47 F CA -0.224 57.913 58.000 0.228 0.000 1.392 47 F CB -1.002 38.070 39.000 0.120 0.000 1.053 47 F HN 0.131 nan 8.300 nan 0.000 0.521 48 E N -0.027 120.369 120.200 0.327 0.000 2.558 48 E HA 0.243 4.592 4.350 -0.003 0.000 0.255 48 E C 1.226 177.844 176.600 0.031 0.000 0.968 48 E CA 0.991 57.498 56.400 0.178 0.000 0.939 48 E CB -0.135 29.611 29.700 0.076 0.000 0.921 48 E HN 0.485 nan 8.360 nan 0.000 0.477 49 G N 3.546 112.321 108.800 -0.042 0.000 2.175 49 G HA2 -0.285 3.673 3.960 -0.003 0.000 0.244 49 G HA3 -0.285 3.673 3.960 -0.003 0.000 0.244 49 G C -0.167 174.482 174.900 -0.418 0.000 0.982 49 G CA -0.152 44.797 45.100 -0.251 0.000 0.641 49 G HN 0.464 nan 8.290 nan 0.000 0.527 50 F N 1.082 121.059 119.950 0.045 0.000 2.421 50 F HA 0.477 5.003 4.527 -0.003 0.000 0.337 50 F C 1.276 177.071 175.800 -0.007 0.000 1.105 50 F CA -0.732 57.281 58.000 0.022 0.000 1.049 50 F CB 1.261 40.285 39.000 0.040 0.000 1.139 50 F HN -0.125 nan 8.300 nan 0.000 0.479 51 D N 1.671 122.160 120.400 0.149 0.000 2.117 51 D HA -0.036 4.602 4.640 -0.003 0.000 0.198 51 D C 0.192 176.522 176.300 0.050 0.000 0.982 51 D CA 1.391 55.418 54.000 0.045 0.000 0.828 51 D CB 0.398 41.171 40.800 -0.044 0.000 0.967 51 D HN 0.235 nan 8.370 nan 0.000 0.464 52 L N 0.552 121.820 121.223 0.074 0.000 2.408 52 L HA 0.416 4.754 4.340 -0.003 0.000 0.268 52 L C -1.572 175.300 176.870 0.004 0.000 0.986 52 L CA -0.574 54.291 54.840 0.041 0.000 0.820 52 L CB 2.599 44.700 42.059 0.070 0.000 1.303 52 L HN -0.352 nan 8.230 nan 0.000 0.411 53 V N 5.483 125.346 119.914 -0.085 0.000 2.588 53 V HA 0.499 4.617 4.120 -0.003 0.000 0.304 53 V C -0.493 175.486 176.094 -0.191 0.000 1.042 53 V CA -0.501 61.645 62.300 -0.258 0.000 0.877 53 V CB 2.112 33.626 31.823 -0.515 0.000 0.996 53 V HN 0.530 nan 8.190 nan 0.000 0.425 54 L N 6.081 127.212 121.223 -0.153 0.000 2.372 54 L HA 0.565 4.903 4.340 -0.003 0.000 0.274 54 L C -0.861 175.943 176.870 -0.110 0.000 0.988 54 L CA -0.451 54.381 54.840 -0.013 0.000 0.833 54 L CB 1.758 43.950 42.059 0.221 0.000 1.236 54 L HN 0.448 nan 8.230 nan 0.000 0.410 55 L N 2.196 123.322 121.223 -0.162 0.000 2.334 55 L HA 0.937 5.276 4.340 -0.003 0.000 0.270 55 L C 0.169 176.758 176.870 -0.468 0.000 1.018 55 L CA -0.019 54.703 54.840 -0.196 0.000 0.811 55 L CB 2.118 44.171 42.059 -0.011 0.000 1.271 55 L HN 0.646 nan 8.230 nan 0.000 0.443 56 G N 0.772 109.175 108.800 -0.662 0.000 2.716 56 G HA2 0.457 4.415 3.960 -0.003 0.000 0.299 56 G HA3 0.457 4.415 3.960 -0.003 0.000 0.299 56 G C -2.260 172.109 174.900 -0.884 0.000 1.450 56 G CA -0.418 44.058 45.100 -1.040 0.000 0.968 56 G HN 0.681 nan 8.290 nan 0.000 0.566 57 C N 2.934 121.867 119.300 -0.612 0.000 2.571 57 C HA 0.771 5.230 4.460 -0.003 0.000 0.343 57 C C 0.880 175.676 174.990 -0.324 0.000 1.082 57 C CA -0.228 58.373 59.018 -0.696 0.000 1.339 57 C CB -0.114 27.036 27.740 -0.983 0.000 1.893 57 C HN 1.284 nan 8.230 nan 0.000 0.445 58 S N 4.796 120.439 115.700 -0.094 0.000 2.587 58 S HA 0.522 4.991 4.470 -0.003 0.000 0.260 58 S C 0.027 174.658 174.600 0.052 0.000 1.353 58 S CA 0.359 58.577 58.200 0.031 0.000 0.995 58 S CB 0.712 64.053 63.200 0.235 0.000 0.912 58 S HN 0.831 nan 8.310 nan 0.000 0.568 59 T N 2.091 116.589 114.554 -0.092 0.000 2.861 59 T HA 0.609 4.957 4.350 -0.003 0.000 0.287 59 T C -1.255 173.171 174.700 -0.457 0.000 1.003 59 T CA -0.307 61.732 62.100 -0.101 0.000 0.977 59 T CB 0.474 69.272 68.868 -0.118 0.000 0.996 59 T HN 0.747 nan 8.240 nan 0.000 0.448 60 W N 0.191 121.441 121.300 -0.085 0.000 3.335 60 W HA 0.671 5.329 4.660 -0.003 0.000 0.335 60 W C 1.258 177.724 176.519 -0.089 0.000 1.164 60 W CA 0.120 57.393 57.345 -0.120 0.000 1.010 60 W CB 0.180 29.599 29.460 -0.069 0.000 1.524 60 W HN 0.907 nan 8.180 nan 0.000 0.605 61 G N 0.106 108.995 108.800 0.148 0.000 2.527 61 G HA2 -0.384 3.574 3.960 -0.003 0.000 0.218 61 G HA3 -0.384 3.574 3.960 -0.003 0.000 0.218 61 G C 0.872 175.804 174.900 0.053 0.000 1.177 61 G CA 1.312 46.474 45.100 0.102 0.000 0.695 61 G HN 0.844 nan 8.290 nan 0.000 0.517 62 D N -0.134 120.250 120.400 -0.026 0.000 3.322 62 D HA -0.214 4.425 4.640 -0.003 0.000 0.190 62 D C 1.173 177.542 176.300 0.115 0.000 1.485 62 D CA 3.221 57.209 54.000 -0.019 0.000 2.184 62 D CB -1.745 39.081 40.800 0.043 0.000 1.315 62 D HN 0.728 nan 8.370 nan 0.000 0.435 63 D N -0.171 120.316 120.400 0.145 0.000 2.346 63 D HA 0.125 4.764 4.640 -0.003 0.000 0.206 63 D C 0.370 176.891 176.300 0.369 0.000 1.001 63 D CA 0.618 54.727 54.000 0.182 0.000 0.871 63 D CB 0.258 41.137 40.800 0.131 0.000 0.943 63 D HN 0.339 nan 8.370 nan 0.000 0.518 64 S N -0.389 115.504 115.700 0.322 0.000 2.638 64 S HA 0.493 4.961 4.470 -0.003 0.000 0.274 64 S C -0.474 174.228 174.600 0.169 0.000 1.157 64 S CA -0.860 57.472 58.200 0.220 0.000 0.826 64 S CB 1.917 65.178 63.200 0.103 0.000 1.139 64 S HN 0.021 nan 8.310 nan 0.000 0.474 65 I N 1.582 122.163 120.570 0.019 0.000 2.312 65 I HA 0.374 4.542 4.170 -0.003 0.000 0.291 65 I C -0.012 176.139 176.117 0.057 0.000 1.031 65 I CA 0.156 61.474 61.300 0.031 0.000 1.293 65 I CB 0.879 38.839 38.000 -0.066 0.000 1.403 65 I HN 0.605 nan 8.210 nan 0.000 0.484 66 E N 5.531 125.787 120.200 0.094 0.000 2.246 66 E HA 0.433 4.782 4.350 -0.003 0.000 0.266 66 E C -1.271 175.419 176.600 0.149 0.000 0.880 66 E CA -0.859 55.611 56.400 0.118 0.000 0.762 66 E CB 1.623 31.400 29.700 0.128 0.000 1.180 66 E HN 0.309 nan 8.360 nan 0.000 0.416 67 L N 2.889 124.189 121.223 0.129 0.000 2.461 67 L HA 0.076 4.414 4.340 -0.003 0.000 0.272 67 L C 0.648 177.616 176.870 0.163 0.000 1.197 67 L CA 0.507 55.423 54.840 0.127 0.000 0.836 67 L CB 0.522 42.664 42.059 0.139 0.000 1.105 67 L HN 0.569 nan 8.230 nan 0.000 0.477 68 Q N 1.694 121.603 119.800 0.181 0.000 2.286 68 Q HA -0.130 4.209 4.340 -0.003 0.000 0.290 68 Q C 0.546 176.588 176.000 0.070 0.000 1.049 68 Q CA 0.157 56.027 55.803 0.112 0.000 0.923 68 Q CB 0.744 29.569 28.738 0.145 0.000 1.183 68 Q HN 0.683 nan 8.270 nan 0.000 0.383 69 D N 3.035 123.401 120.400 -0.058 0.000 2.191 69 D HA -0.237 4.402 4.640 -0.003 0.000 0.190 69 D C 0.645 176.953 176.300 0.013 0.000 1.007 69 D CA 2.057 56.031 54.000 -0.043 0.000 0.865 69 D CB 0.333 41.063 40.800 -0.116 0.000 0.929 69 D HN 0.592 nan 8.370 nan 0.000 0.447 70 D N -1.448 118.971 120.400 0.033 0.000 2.269 70 D HA -0.104 4.534 4.640 -0.003 0.000 0.208 70 D C 1.759 178.124 176.300 0.109 0.000 0.963 70 D CA 0.315 54.346 54.000 0.052 0.000 0.864 70 D CB -0.214 40.620 40.800 0.057 0.000 0.936 70 D HN 0.340 nan 8.370 nan 0.000 0.505 71 F N 0.713 120.652 119.950 -0.019 0.000 2.270 71 F HA 0.001 4.526 4.527 -0.002 0.000 0.295 71 F C 2.097 177.924 175.800 0.045 0.000 1.087 71 F CA 0.087 58.081 58.000 -0.009 0.000 1.365 71 F CB 0.185 39.157 39.000 -0.048 0.000 1.056 71 F HN -0.221 nan 8.300 nan 0.000 0.506 72 I N 1.035 121.697 120.570 0.152 0.000 2.280 72 I HA -0.303 3.866 4.170 -0.003 0.000 0.226 72 I C -1.418 174.714 176.117 0.026 0.000 0.970 72 I CA 1.218 62.606 61.300 0.146 0.000 1.279 72 I CB -1.714 36.349 38.000 0.105 0.000 0.984 72 I HN -0.048 nan 8.210 nan 0.000 0.382 73 P HA -0.014 nan 4.420 nan 0.000 0.263 73 P C 0.062 177.250 177.300 -0.187 0.000 1.276 73 P CA 0.969 64.013 63.100 -0.093 0.000 0.986 73 P CB 1.138 32.794 31.700 -0.074 0.000 1.105 74 L N 3.259 124.356 121.223 -0.210 0.000 1.768 74 L HA 0.047 4.385 4.340 -0.003 0.000 0.209 74 L C 0.987 177.740 176.870 -0.195 0.000 1.261 74 L CA 0.646 55.301 54.840 -0.308 0.000 1.367 74 L CB -1.553 40.137 42.059 -0.615 0.000 2.595 74 L HN 0.098 nan 8.230 nan 0.000 0.489 75 F N 1.228 120.937 119.950 -0.401 0.000 2.187 75 F HA -0.039 4.487 4.527 -0.002 0.000 0.295 75 F C 1.708 177.437 175.800 -0.118 0.000 1.091 75 F CA 1.508 59.376 58.000 -0.220 0.000 1.308 75 F CB 0.348 39.279 39.000 -0.115 0.000 1.030 75 F HN 0.146 nan 8.300 nan 0.000 0.487 76 D N -0.387 119.929 120.400 -0.141 0.000 2.312 76 D HA -0.064 4.574 4.640 -0.003 0.000 0.211 76 D C 1.389 177.574 176.300 -0.191 0.000 0.964 76 D CA 0.870 54.736 54.000 -0.223 0.000 0.877 76 D CB 0.157 40.885 40.800 -0.120 0.000 0.924 76 D HN 0.119 nan 8.370 nan 0.000 0.515 77 S N -0.379 115.225 115.700 -0.159 0.000 2.749 77 S HA 0.216 4.685 4.470 -0.003 0.000 0.246 77 S C 1.556 176.068 174.600 -0.146 0.000 1.023 77 S CA -0.345 57.768 58.200 -0.144 0.000 1.012 77 S CB 0.601 63.719 63.200 -0.137 0.000 0.942 77 S HN 0.149 nan 8.310 nan 0.000 0.531 78 L N 1.715 122.865 121.223 -0.121 0.000 2.556 78 L HA -0.141 4.198 4.340 -0.003 0.000 0.230 78 L C 1.964 178.795 176.870 -0.065 0.000 1.163 78 L CA 1.169 55.972 54.840 -0.061 0.000 0.819 78 L CB -0.208 41.904 42.059 0.088 0.000 0.939 78 L HN 0.453 nan 8.230 nan 0.000 0.452 79 E N -0.565 119.583 120.200 -0.087 0.000 2.170 79 E HA -0.132 4.216 4.350 -0.003 0.000 0.191 79 E C 1.208 177.765 176.600 -0.072 0.000 0.981 79 E CA 0.553 56.915 56.400 -0.063 0.000 0.830 79 E CB 0.047 29.708 29.700 -0.065 0.000 0.775 79 E HN 0.564 nan 8.360 nan 0.000 0.470 80 E N 0.963 121.101 120.200 -0.103 0.000 2.463 80 E HA -0.038 4.311 4.350 -0.003 0.000 0.191 80 E C 1.562 178.073 176.600 -0.149 0.000 1.083 80 E CA 0.795 57.131 56.400 -0.107 0.000 0.872 80 E CB 0.148 29.782 29.700 -0.111 0.000 0.966 80 E HN 0.308 nan 8.360 nan 0.000 0.491 81 T N -2.485 111.950 114.554 -0.198 0.000 3.010 81 T HA 0.166 4.514 4.350 -0.003 0.000 0.252 81 T C 1.402 176.023 174.700 -0.131 0.000 1.047 81 T CA 0.536 62.426 62.100 -0.350 0.000 1.140 81 T CB 0.353 68.749 68.868 -0.786 0.000 0.885 81 T HN 0.181 nan 8.240 nan 0.000 0.464 82 G N 0.806 109.598 108.800 -0.012 0.000 2.842 82 G HA2 0.172 4.130 3.960 -0.003 0.000 0.242 82 G HA3 0.172 4.130 3.960 -0.003 0.000 0.242 82 G C 0.503 175.506 174.900 0.172 0.000 1.135 82 G CA -0.155 44.988 45.100 0.073 0.000 1.048 82 G HN 0.936 nan 8.290 nan 0.000 0.530 83 A N -0.236 122.680 122.820 0.161 0.000 2.147 83 A HA 0.484 4.802 4.320 -0.003 0.000 0.211 83 A C 1.289 178.955 177.584 0.138 0.000 1.160 83 A CA 1.500 53.666 52.037 0.215 0.000 0.781 83 A CB 0.117 19.237 19.000 0.199 0.000 0.842 83 A HN 0.896 nan 8.150 nan 0.000 0.475 84 Q N -0.268 119.591 119.800 0.098 0.000 2.289 84 Q HA 0.406 4.745 4.340 -0.003 0.000 0.273 84 Q C 1.044 177.085 176.000 0.067 0.000 1.029 84 Q CA 1.038 56.883 55.803 0.071 0.000 0.896 84 Q CB 0.151 28.919 28.738 0.050 0.000 1.182 84 Q HN 0.894 nan 8.270 nan 0.000 0.385 85 G N 3.226 112.060 108.800 0.056 0.000 2.166 85 G HA2 -0.372 3.587 3.960 -0.003 0.000 0.260 85 G HA3 -0.372 3.587 3.960 -0.003 0.000 0.260 85 G C 0.154 175.084 174.900 0.051 0.000 0.986 85 G CA 0.540 45.668 45.100 0.046 0.000 0.683 85 G HN 0.617 nan 8.290 nan 0.000 0.527 86 R N 0.071 120.612 120.500 0.068 0.000 2.539 86 R HA 0.572 4.911 4.340 -0.003 0.000 0.275 86 R C 0.399 176.720 176.300 0.035 0.000 1.077 86 R CA -0.307 55.834 56.100 0.067 0.000 1.097 86 R CB 0.364 30.724 30.300 0.100 0.000 1.018 86 R HN 0.119 nan 8.270 nan 0.000 0.483 87 K N 1.907 122.318 120.400 0.019 0.000 2.267 87 K HA 0.330 4.648 4.320 -0.003 0.000 0.282 87 K C -1.388 175.195 176.600 -0.028 0.000 1.078 87 K CA -0.222 56.065 56.287 -0.000 0.000 0.903 87 K CB 1.057 33.558 32.500 0.001 0.000 1.111 87 K HN 0.238 nan 8.250 nan 0.000 0.475 88 V N 2.040 121.938 119.914 -0.027 0.000 3.007 88 V HA 0.812 4.931 4.120 -0.003 0.000 0.311 88 V C -1.077 175.011 176.094 -0.009 0.000 1.120 88 V CA -0.915 61.357 62.300 -0.046 0.000 0.980 88 V CB 2.090 33.879 31.823 -0.058 0.000 1.033 88 V HN 0.834 nan 8.190 nan 0.000 0.429 89 A N 2.001 124.833 122.820 0.020 0.000 2.498 89 A HA 0.870 5.189 4.320 -0.003 0.000 0.298 89 A C -1.184 176.546 177.584 0.244 0.000 1.075 89 A CA -0.409 51.697 52.037 0.116 0.000 0.714 89 A CB 1.883 20.873 19.000 -0.017 0.000 1.299 89 A HN 0.830 nan 8.150 nan 0.000 0.407 90 C N 0.828 120.352 119.300 0.373 0.000 2.626 90 C HA 0.916 5.374 4.460 -0.003 0.000 0.310 90 C C -1.237 173.862 174.990 0.182 0.000 1.191 90 C CA -0.512 58.611 59.018 0.174 0.000 1.517 90 C CB 0.764 28.525 27.740 0.035 0.000 2.102 90 C HN 0.923 nan 8.230 nan 0.000 0.479 91 F N 0.984 120.837 119.950 -0.161 0.000 2.619 91 F HA 0.908 5.434 4.527 -0.001 0.000 0.308 91 F C -0.352 175.257 175.800 -0.319 0.000 1.097 91 F CA -0.874 56.858 58.000 -0.447 0.000 0.953 91 F CB 1.038 39.542 39.000 -0.827 0.000 1.287 91 F HN 0.836 nan 8.300 nan 0.000 0.446 92 G N 0.501 109.293 108.800 -0.014 0.000 2.623 92 G HA2 0.533 4.492 3.960 -0.003 0.000 0.290 92 G HA3 0.533 4.492 3.960 -0.003 0.000 0.290 92 G C -2.250 172.618 174.900 -0.053 0.000 1.437 92 G CA -0.878 44.187 45.100 -0.059 0.000 0.798 92 G HN 0.956 nan 8.290 nan 0.000 0.488 93 C N -0.417 118.864 119.300 -0.030 0.000 2.435 93 C HA 1.056 5.515 4.460 -0.003 0.000 0.333 93 C C 0.949 175.930 174.990 -0.014 0.000 1.202 93 C CA 0.682 59.696 59.018 -0.006 0.000 1.830 93 C CB 0.887 28.635 27.740 0.014 0.000 2.326 93 C HN 1.298 nan 8.230 nan 0.000 0.507 94 G N 1.043 109.900 108.800 0.095 0.000 2.650 94 G HA2 0.594 4.553 3.960 -0.003 0.000 0.310 94 G HA3 0.594 4.553 3.960 -0.003 0.000 0.310 94 G C -2.355 172.676 174.900 0.218 0.000 1.270 94 G CA 0.001 45.209 45.100 0.179 0.000 0.810 94 G HN 0.540 nan 8.290 nan 0.000 0.493 95 D N -0.665 119.878 120.400 0.237 0.000 2.763 95 D HA 0.346 4.985 4.640 -0.003 0.000 0.235 95 D C 1.495 177.635 176.300 -0.267 0.000 1.334 95 D CA 0.183 54.172 54.000 -0.019 0.000 0.950 95 D CB 1.902 42.761 40.800 0.097 0.000 1.433 95 D HN 0.339 nan 8.370 nan 0.000 0.580 96 S N 1.771 117.000 115.700 -0.786 0.000 2.441 96 S HA -0.167 4.301 4.470 -0.003 0.000 0.242 96 S C 1.373 175.744 174.600 -0.380 0.000 1.018 96 S CA 1.071 58.749 58.200 -0.871 0.000 0.988 96 S CB -0.092 62.711 63.200 -0.662 0.000 0.778 96 S HN 0.390 nan 8.310 nan 0.000 0.498 97 S N -0.006 115.515 115.700 -0.299 0.000 2.587 97 S HA 0.340 4.808 4.470 -0.003 0.000 0.252 97 S C -0.299 174.204 174.600 -0.161 0.000 1.282 97 S CA -0.420 57.608 58.200 -0.287 0.000 0.977 97 S CB -0.659 62.292 63.200 -0.415 0.000 1.015 97 S HN 0.546 nan 8.310 nan 0.000 0.557 98 Y N -0.162 120.069 120.300 -0.114 0.000 2.515 98 Y HA -0.171 4.378 4.550 -0.002 0.000 0.040 98 Y C 1.411 177.240 175.900 -0.119 0.000 1.709 98 Y CA 0.980 59.017 58.100 -0.105 0.000 1.412 98 Y CB -0.619 37.800 38.460 -0.068 0.000 2.058 98 Y HN 0.854 nan 8.280 nan 0.000 0.256 99 E N 1.208 121.353 120.200 -0.092 0.000 2.016 99 E HA -0.141 4.208 4.350 -0.003 0.000 0.190 99 E C -0.188 176.340 176.600 -0.119 0.000 0.985 99 E CA 0.973 57.206 56.400 -0.277 0.000 0.802 99 E CB -0.033 29.231 29.700 -0.726 0.000 0.762 99 E HN 0.581 nan 8.360 nan 0.000 0.448 100 Y N 0.951 121.322 120.300 0.119 0.000 2.573 100 Y HA 0.051 4.600 4.550 -0.002 0.000 0.346 100 Y C -0.199 175.784 175.900 0.138 0.000 1.198 100 Y CA -1.110 57.048 58.100 0.096 0.000 1.627 100 Y CB -0.201 38.290 38.460 0.052 0.000 1.457 100 Y HN 0.060 nan 8.280 nan 0.000 0.483 101 F N 3.368 123.386 119.950 0.114 0.000 2.509 101 F HA 0.315 4.840 4.527 -0.003 0.000 0.350 101 F C 0.229 176.046 175.800 0.028 0.000 1.220 101 F CA -1.289 56.742 58.000 0.052 0.000 1.151 101 F CB -0.626 38.391 39.000 0.029 0.000 1.379 101 F HN 0.632 nan 8.300 nan 0.000 0.610 102 C N 4.289 123.526 119.300 -0.104 0.000 4.591 102 C HA -0.149 4.310 4.460 -0.003 0.000 0.308 102 C C 1.930 176.805 174.990 -0.192 0.000 1.258 102 C CA 0.380 59.230 59.018 -0.281 0.000 2.128 102 C CB -2.272 25.069 27.740 -0.664 0.000 1.231 102 C HN 1.078 nan 8.230 nan 0.000 0.742 103 G N 0.435 109.194 108.800 -0.069 0.000 2.402 103 G HA2 0.111 4.069 3.960 -0.003 0.000 0.216 103 G HA3 0.111 4.069 3.960 -0.003 0.000 0.216 103 G C 1.683 176.529 174.900 -0.089 0.000 1.162 103 G CA 1.141 46.212 45.100 -0.048 0.000 0.777 103 G HN 1.321 nan 8.290 nan 0.000 0.539 104 A N 0.183 122.941 122.820 -0.103 0.000 2.009 104 A HA -0.082 4.237 4.320 -0.003 0.000 0.222 104 A C 2.580 180.038 177.584 -0.210 0.000 1.175 104 A CA 2.217 54.161 52.037 -0.155 0.000 0.651 104 A CB -0.612 18.296 19.000 -0.154 0.000 0.815 104 A HN 0.319 nan 8.150 nan 0.000 0.459 105 V N 0.200 119.999 119.914 -0.193 0.000 2.323 105 V HA -0.184 3.934 4.120 -0.003 0.000 0.244 105 V C 2.066 178.089 176.094 -0.118 0.000 1.041 105 V CA 2.000 64.187 62.300 -0.188 0.000 1.025 105 V CB -0.854 30.844 31.823 -0.210 0.000 0.656 105 V HN 0.479 nan 8.190 nan 0.000 0.451 106 D N 0.642 120.985 120.400 -0.094 0.000 2.228 106 D HA -0.143 4.495 4.640 -0.003 0.000 0.203 106 D C 2.033 178.326 176.300 -0.012 0.000 0.988 106 D CA 1.670 55.640 54.000 -0.050 0.000 0.864 106 D CB -0.173 40.599 40.800 -0.047 0.000 0.928 106 D HN 0.488 nan 8.370 nan 0.000 0.469 107 A N 0.520 123.326 122.820 -0.023 0.000 1.862 107 A HA 0.018 4.336 4.320 -0.003 0.000 0.211 107 A C 2.307 179.950 177.584 0.099 0.000 1.220 107 A CA 0.263 52.334 52.037 0.058 0.000 0.616 107 A CB -0.557 18.453 19.000 0.016 0.000 0.878 107 A HN 0.103 nan 8.150 nan 0.000 0.453 108 I N 0.107 120.640 120.570 -0.061 0.000 2.185 108 I HA -0.342 3.826 4.170 -0.003 0.000 0.246 108 I C 2.490 178.678 176.117 0.119 0.000 1.088 108 I CA 1.982 63.278 61.300 -0.007 0.000 1.347 108 I CB -0.731 37.185 38.000 -0.139 0.000 1.041 108 I HN 0.488 nan 8.210 nan 0.000 0.415 109 E N 0.539 120.773 120.200 0.057 0.000 2.051 109 E HA -0.255 4.093 4.350 -0.003 0.000 0.192 109 E C 2.169 178.822 176.600 0.087 0.000 0.991 109 E CA 1.125 57.566 56.400 0.068 0.000 0.799 109 E CB -0.127 29.599 29.700 0.042 0.000 0.748 109 E HN 0.434 nan 8.360 nan 0.000 0.449 110 E N 0.504 120.756 120.200 0.087 0.000 2.097 110 E HA -0.245 4.104 4.350 -0.003 0.000 0.196 110 E C 1.939 178.603 176.600 0.106 0.000 1.000 110 E CA 1.088 57.540 56.400 0.086 0.000 0.804 110 E CB 0.176 29.926 29.700 0.083 0.000 0.740 110 E HN -0.102 nan 8.360 nan 0.000 0.454 111 K N 0.251 120.750 120.400 0.165 0.000 2.243 111 K HA 0.054 4.372 4.320 -0.003 0.000 0.201 111 K C 1.853 178.538 176.600 0.142 0.000 1.051 111 K CA 0.356 56.738 56.287 0.158 0.000 0.970 111 K CB -0.012 32.593 32.500 0.176 0.000 0.755 111 K HN 0.177 nan 8.250 nan 0.000 0.465 112 L N 0.903 122.223 121.223 0.161 0.000 2.509 112 L HA -0.007 4.331 4.340 -0.003 0.000 0.222 112 L C 1.758 178.685 176.870 0.094 0.000 1.123 112 L CA 0.667 55.589 54.840 0.137 0.000 0.856 112 L CB -0.289 41.852 42.059 0.136 0.000 0.985 112 L HN 0.236 nan 8.230 nan 0.000 0.456 113 K N 0.528 120.976 120.400 0.081 0.000 2.288 113 K HA -0.106 4.212 4.320 -0.003 0.000 0.201 113 K C 1.268 177.900 176.600 0.052 0.000 1.048 113 K CA 1.395 57.719 56.287 0.061 0.000 0.956 113 K CB -0.254 32.278 32.500 0.052 0.000 0.746 113 K HN 0.281 nan 8.250 nan 0.000 0.461 114 N N 0.671 119.403 118.700 0.053 0.000 2.236 114 N HA 0.007 4.745 4.740 -0.003 0.000 0.196 114 N C 1.126 176.658 175.510 0.037 0.000 1.114 114 N CA -0.044 53.029 53.050 0.039 0.000 0.859 114 N CB 0.171 38.677 38.487 0.032 0.000 0.982 114 N HN 0.152 nan 8.380 nan 0.000 0.493 115 L N -0.702 120.551 121.223 0.050 0.000 2.509 115 L HA 0.377 4.715 4.340 -0.003 0.000 0.222 115 L C 1.265 178.165 176.870 0.049 0.000 1.123 115 L CA 0.942 55.811 54.840 0.048 0.000 0.856 115 L CB 0.052 42.153 42.059 0.070 0.000 0.985 115 L HN 0.469 nan 8.230 nan 0.000 0.456 116 G N -1.431 107.399 108.800 0.050 0.000 2.184 116 G HA2 -0.212 3.747 3.960 -0.003 0.000 0.206 116 G HA3 -0.212 3.747 3.960 -0.003 0.000 0.206 116 G C 0.475 175.407 174.900 0.053 0.000 0.995 116 G CA -0.094 45.033 45.100 0.045 0.000 0.651 116 G HN 0.561 nan 8.290 nan 0.000 0.511 117 A N 0.045 122.905 122.820 0.067 0.000 2.448 117 A HA 0.567 4.885 4.320 -0.003 0.000 0.239 117 A C 0.488 178.102 177.584 0.050 0.000 1.080 117 A CA 0.964 53.042 52.037 0.069 0.000 0.779 117 A CB 0.332 19.386 19.000 0.089 0.000 1.026 117 A HN 0.712 nan 8.150 nan 0.000 0.499 118 E N 1.587 121.810 120.200 0.040 0.000 2.103 118 E HA 0.321 4.669 4.350 -0.003 0.000 0.254 118 E C -0.839 175.773 176.600 0.020 0.000 0.940 118 E CA -0.747 55.670 56.400 0.027 0.000 0.771 118 E CB 0.144 29.856 29.700 0.021 0.000 1.153 118 E HN 0.475 nan 8.360 nan 0.000 0.428 119 I N 6.072 126.658 120.570 0.028 0.000 2.818 119 I HA -0.107 4.061 4.170 -0.003 0.000 0.285 119 I C 1.548 177.671 176.117 0.010 0.000 1.160 119 I CA 0.461 61.778 61.300 0.028 0.000 1.370 119 I CB -0.374 37.651 38.000 0.041 0.000 1.440 119 I HN 0.459 nan 8.210 nan 0.000 0.555 120 V N 3.253 123.161 119.914 -0.010 0.000 2.951 120 V HA 0.039 4.157 4.120 -0.003 0.000 0.255 120 V C 0.637 176.696 176.094 -0.058 0.000 1.088 120 V CA 0.642 62.920 62.300 -0.037 0.000 1.109 120 V CB -0.738 31.049 31.823 -0.060 0.000 0.724 120 V HN 0.873 nan 8.190 nan 0.000 0.471 121 Q N 0.834 120.602 119.800 -0.053 0.000 2.386 121 Q HA 0.322 4.660 4.340 -0.003 0.000 0.274 121 Q C -1.777 174.262 176.000 0.065 0.000 1.011 121 Q CA -0.677 55.091 55.803 -0.059 0.000 0.867 121 Q CB 1.998 30.587 28.738 -0.249 0.000 1.409 121 Q HN 0.496 nan 8.270 nan 0.000 0.395 122 D N 1.426 121.888 120.400 0.104 0.000 2.378 122 D HA 0.402 5.040 4.640 -0.003 0.000 0.238 122 D C 0.393 176.905 176.300 0.354 0.000 1.180 122 D CA 0.222 54.321 54.000 0.164 0.000 0.895 122 D CB 0.542 41.413 40.800 0.117 0.000 1.192 122 D HN 0.628 nan 8.370 nan 0.000 0.438 123 G N -0.170 108.817 108.800 0.312 0.000 2.462 123 G HA2 0.452 4.410 3.960 -0.003 0.000 0.319 123 G HA3 0.452 4.410 3.960 -0.003 0.000 0.319 123 G C -0.381 174.555 174.900 0.059 0.000 1.171 123 G CA -1.014 44.315 45.100 0.381 0.000 0.920 123 G HN 0.481 nan 8.290 nan 0.000 0.499 124 L N 0.829 121.841 121.223 -0.352 0.000 2.500 124 L HA 0.178 4.517 4.340 -0.003 0.000 0.272 124 L C 0.405 177.101 176.870 -0.290 0.000 1.149 124 L CA 0.309 54.835 54.840 -0.523 0.000 0.897 124 L CB 0.390 41.848 42.059 -1.001 0.000 1.178 124 L HN 0.418 nan 8.230 nan 0.000 0.473 125 R N 4.672 125.047 120.500 -0.208 0.000 2.352 125 R HA 0.436 4.774 4.340 -0.003 0.000 0.304 125 R C -0.741 175.552 176.300 -0.011 0.000 1.104 125 R CA -0.501 55.447 56.100 -0.254 0.000 0.991 125 R CB 1.136 31.177 30.300 -0.431 0.000 1.140 125 R HN 0.419 nan 8.270 nan 0.000 0.540 126 I N 1.906 122.485 120.570 0.015 0.000 2.342 126 I HA 0.146 4.315 4.170 -0.003 0.000 0.291 126 I C 0.045 176.318 176.117 0.260 0.000 1.010 126 I CA -0.390 60.971 61.300 0.101 0.000 1.308 126 I CB 1.225 39.228 38.000 0.004 0.000 1.400 126 I HN 0.441 nan 8.210 nan 0.000 0.488 127 D N 5.124 125.635 120.400 0.185 0.000 2.373 127 D HA 0.544 5.182 4.640 -0.003 0.000 0.227 127 D C 0.539 176.821 176.300 -0.029 0.000 1.091 127 D CA 0.654 54.671 54.000 0.028 0.000 0.840 127 D CB 1.242 41.950 40.800 -0.154 0.000 1.060 127 D HN 0.869 nan 8.370 nan 0.000 0.502 128 G N 3.900 112.680 108.800 -0.033 0.000 2.584 128 G HA2 -0.221 3.737 3.960 -0.003 0.000 0.229 128 G HA3 -0.221 3.737 3.960 -0.003 0.000 0.229 128 G C -0.271 174.598 174.900 -0.052 0.000 1.320 128 G CA -0.463 44.606 45.100 -0.052 0.000 0.891 128 G HN 0.565 nan 8.290 nan 0.000 0.573 129 D N 2.055 122.410 120.400 -0.074 0.000 2.412 129 D HA 0.298 4.936 4.640 -0.003 0.000 0.257 129 D C -0.309 175.907 176.300 -0.139 0.000 1.217 129 D CA -0.756 53.177 54.000 -0.111 0.000 0.897 129 D CB 1.313 42.041 40.800 -0.120 0.000 1.132 129 D HN 0.113 nan 8.370 nan 0.000 0.493 130 P HA -0.044 nan 4.420 nan 0.000 0.229 130 P C 1.148 178.288 177.300 -0.266 0.000 1.160 130 P CA 0.464 63.467 63.100 -0.161 0.000 0.777 130 P CB 0.434 32.079 31.700 -0.091 0.000 0.814 131 R N 0.134 120.340 120.500 -0.491 0.000 2.193 131 R HA 0.009 4.347 4.340 -0.003 0.000 0.229 131 R C 2.155 178.341 176.300 -0.190 0.000 1.110 131 R CA 1.315 57.111 56.100 -0.507 0.000 0.988 131 R CB -0.594 29.402 30.300 -0.507 0.000 0.871 131 R HN 0.143 nan 8.270 nan 0.000 0.458 132 A N -0.249 122.480 122.820 -0.153 0.000 2.218 132 A HA 0.261 4.579 4.320 -0.003 0.000 0.209 132 A C 1.266 178.817 177.584 -0.054 0.000 1.168 132 A CA 0.849 52.834 52.037 -0.087 0.000 0.804 132 A CB 0.373 19.324 19.000 -0.082 0.000 0.834 132 A HN 0.258 nan 8.150 nan 0.000 0.482 133 A N -0.962 121.828 122.820 -0.050 0.000 2.663 133 A HA 0.371 4.690 4.320 -0.003 0.000 0.273 133 A C 1.432 179.022 177.584 0.010 0.000 0.932 133 A CA -0.239 51.787 52.037 -0.020 0.000 1.055 133 A CB -0.212 18.772 19.000 -0.026 0.000 1.206 133 A HN 0.222 nan 8.150 nan 0.000 0.485 134 R N 0.532 121.053 120.500 0.035 0.000 2.083 134 R HA -0.158 4.181 4.340 -0.003 0.000 0.237 134 R C 1.103 177.434 176.300 0.051 0.000 1.137 134 R CA 1.965 58.124 56.100 0.098 0.000 0.951 134 R CB -0.050 30.322 30.300 0.120 0.000 0.851 134 R HN 0.555 nan 8.270 nan 0.000 0.434 135 D N 0.144 120.562 120.400 0.031 0.000 2.323 135 D HA -0.097 4.541 4.640 -0.003 0.000 0.209 135 D C 1.061 177.377 176.300 0.026 0.000 0.973 135 D CA 0.534 54.548 54.000 0.023 0.000 0.874 135 D CB -0.019 40.790 40.800 0.014 0.000 0.930 135 D HN 0.100 nan 8.370 nan 0.000 0.521 136 D N 0.044 120.458 120.400 0.023 0.000 2.144 136 D HA -0.064 4.575 4.640 -0.003 0.000 0.200 136 D C 2.250 178.579 176.300 0.049 0.000 0.978 136 D CA 0.463 54.482 54.000 0.031 0.000 0.833 136 D CB -0.007 40.801 40.800 0.014 0.000 0.961 136 D HN 0.344 nan 8.370 nan 0.000 0.470 137 I N 0.119 120.695 120.570 0.010 0.000 2.226 137 I HA -0.219 3.949 4.170 -0.003 0.000 0.245 137 I C 2.345 178.513 176.117 0.084 0.000 1.100 137 I CA 0.548 61.844 61.300 -0.007 0.000 1.374 137 I CB -0.300 37.635 38.000 -0.109 0.000 1.057 137 I HN -0.102 nan 8.210 nan 0.000 0.413 138 V N 1.400 121.344 119.914 0.049 0.000 2.392 138 V HA -0.226 3.893 4.120 -0.003 0.000 0.249 138 V C 2.604 178.762 176.094 0.107 0.000 1.059 138 V CA 2.177 64.511 62.300 0.057 0.000 1.051 138 V CB -1.466 30.374 31.823 0.029 0.000 0.658 138 V HN 0.589 nan 8.190 nan 0.000 0.455 139 G N -1.606 107.254 108.800 0.101 0.000 2.404 139 G HA2 -0.292 3.667 3.960 -0.003 0.000 0.215 139 G HA3 -0.292 3.667 3.960 -0.003 0.000 0.215 139 G C 1.340 176.339 174.900 0.165 0.000 1.174 139 G CA 0.657 45.810 45.100 0.089 0.000 0.780 139 G HN 0.595 nan 8.290 nan 0.000 0.537 140 W N 1.742 123.047 121.300 0.008 0.000 2.354 140 W HA 0.050 4.709 4.660 -0.003 0.000 0.315 140 W C 2.794 179.328 176.519 0.025 0.000 1.206 140 W CA 2.303 59.656 57.345 0.013 0.000 1.290 140 W CB -0.236 29.216 29.460 -0.013 0.000 1.152 140 W HN 0.240 nan 8.180 nan 0.000 0.489 141 A N -1.259 121.742 122.820 0.301 0.000 1.978 141 A HA -0.294 4.024 4.320 -0.003 0.000 0.220 141 A C 1.733 179.304 177.584 -0.021 0.000 1.170 141 A CA 2.168 54.275 52.037 0.117 0.000 0.636 141 A CB -1.254 17.804 19.000 0.098 0.000 0.810 141 A HN 0.685 nan 8.150 nan 0.000 0.448 142 H N -1.397 117.640 119.070 -0.056 0.000 2.448 142 H HA -0.016 4.538 4.556 -0.003 0.000 0.292 142 H C 1.466 176.730 175.328 -0.107 0.000 1.035 142 H CA 0.925 56.927 56.048 -0.077 0.000 1.349 142 H CB 0.156 29.892 29.762 -0.043 0.000 1.425 142 H HN 0.343 nan 8.280 nan 0.000 0.539 143 D N -0.144 120.308 120.400 0.087 0.000 2.117 143 D HA -0.123 4.515 4.640 -0.003 0.000 0.198 143 D C 2.184 178.370 176.300 -0.190 0.000 0.982 143 D CA 0.914 54.892 54.000 -0.038 0.000 0.828 143 D CB -0.066 40.664 40.800 -0.117 0.000 0.967 143 D HN 0.236 nan 8.370 nan 0.000 0.464 144 V N 0.723 120.413 119.914 -0.373 0.000 2.720 144 V HA -0.165 3.954 4.120 -0.003 0.000 0.256 144 V C 2.375 178.355 176.094 -0.189 0.000 1.082 144 V CA 1.195 63.268 62.300 -0.378 0.000 1.101 144 V CB -0.346 31.179 31.823 -0.497 0.000 0.693 144 V HN 0.134 nan 8.190 nan 0.000 0.479 145 R N -0.040 120.358 120.500 -0.170 0.000 2.153 145 R HA -0.006 4.332 4.340 -0.003 0.000 0.218 145 R C 2.119 178.378 176.300 -0.069 0.000 1.072 145 R CA 1.053 57.080 56.100 -0.122 0.000 0.990 145 R CB -0.214 29.920 30.300 -0.278 0.000 0.889 145 R HN 0.562 nan 8.270 nan 0.000 0.452 146 G N -1.108 107.659 108.800 -0.055 0.000 3.088 146 G HA2 0.090 4.048 3.960 -0.003 0.000 0.217 146 G HA3 0.090 4.048 3.960 -0.003 0.000 0.217 146 G C 1.046 175.933 174.900 -0.022 0.000 1.159 146 G CA 0.398 45.490 45.100 -0.012 0.000 0.760 146 G HN 0.287 nan 8.290 nan 0.000 0.550 147 A N 0.799 123.592 122.820 -0.047 0.000 1.878 147 A HA 0.407 4.725 4.320 -0.003 0.000 0.213 147 A C 1.527 179.093 177.584 -0.030 0.000 1.192 147 A CA 0.662 52.671 52.037 -0.047 0.000 0.619 147 A CB -0.272 18.679 19.000 -0.083 0.000 0.837 147 A HN 0.526 nan 8.150 nan 0.000 0.446 148 I N 0.000 120.555 120.570 -0.026 0.000 2.984 148 I HA 0.000 4.168 4.170 -0.003 0.000 0.288 148 I CA 0.000 61.292 61.300 -0.013 0.000 1.566 148 I CB 0.000 37.995 38.000 -0.008 0.000 1.214 148 I HN 0.000 nan 8.210 nan 0.000 0.494