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 3mxu_1_A DATA FIRST_RESID -12 DATA SEQUENCE MGTLEAQTQG PGSMSKTYFT QDHEWLSVEG QVVTVGITDY AQEQLGDLVF DATA SEQUENCE IDLPQNGTKL SKGDAAAVVE SVKAASDVYA PLDGEVVEIN AALAESPELV DATA SEQUENCE NQKAETEGWL WKMTVQDETQ LERLLDEAAY KELI 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 -12 M HA 0.000 nan 4.480 nan 0.000 0.227 -12 M C 0.000 176.326 176.300 0.043 0.000 1.140 -12 M CA 0.000 55.317 55.300 0.029 0.000 0.988 -12 M CB 0.000 32.614 32.600 0.024 0.000 1.302 -11 G N -0.423 108.417 108.800 0.067 0.000 2.511 -11 G HA2 0.209 4.169 3.960 0.000 0.000 0.217 -11 G HA3 0.209 4.169 3.960 0.000 0.000 0.217 -11 G C 1.139 176.102 174.900 0.105 0.000 1.133 -11 G CA 2.123 47.271 45.100 0.080 0.000 0.792 -11 G HN 1.222 nan 8.290 nan 0.000 0.539 -10 T N 1.266 115.893 114.554 0.122 0.000 2.777 -10 T HA -0.058 4.293 4.350 0.000 0.000 0.266 -10 T C 2.875 177.616 174.700 0.069 0.000 1.040 -10 T CA 1.587 63.759 62.100 0.120 0.000 1.141 -10 T CB -0.660 68.251 68.868 0.071 0.000 0.868 -10 T HN 0.306 nan 8.240 nan 0.000 0.444 -9 L N 2.423 123.673 121.223 0.045 0.000 1.990 -9 L HA -0.072 4.268 4.340 0.000 0.000 0.213 -9 L C 2.668 179.555 176.870 0.029 0.000 1.072 -9 L CA 2.757 57.615 54.840 0.030 0.000 0.755 -9 L CB -1.771 40.300 42.059 0.020 0.000 0.889 -9 L HN 0.387 nan 8.230 nan 0.000 0.432 -8 E N 0.384 120.603 120.200 0.031 0.000 2.086 -8 E HA -0.288 4.062 4.350 0.000 0.000 0.200 -8 E C 2.325 178.939 176.600 0.025 0.000 1.012 -8 E CA 2.032 58.446 56.400 0.024 0.000 0.812 -8 E CB -0.299 29.415 29.700 0.024 0.000 0.743 -8 E HN 0.741 nan 8.360 nan 0.000 0.453 -7 A N 0.594 123.436 122.820 0.037 0.000 1.930 -7 A HA -0.193 4.127 4.320 0.000 0.000 0.217 -7 A C 2.430 180.033 177.584 0.030 0.000 1.175 -7 A CA 2.839 54.898 52.037 0.036 0.000 0.627 -7 A CB -1.067 17.970 19.000 0.061 0.000 0.815 -7 A HN 0.504 nan 8.150 nan 0.000 0.443 -6 Q N -1.167 118.654 119.800 0.035 0.000 2.123 -6 Q HA -0.103 4.237 4.340 0.000 0.000 0.199 -6 Q C 2.127 178.136 176.000 0.016 0.000 0.966 -6 Q CA 2.113 57.931 55.803 0.025 0.000 0.845 -6 Q CB -1.619 27.135 28.738 0.026 0.000 0.907 -6 Q HN 0.676 nan 8.270 nan 0.000 0.439 -5 T N 0.363 114.925 114.554 0.015 0.000 2.812 -5 T HA -0.054 4.296 4.350 0.000 0.000 0.264 -5 T C 0.561 175.265 174.700 0.006 0.000 1.042 -5 T CA 0.715 62.821 62.100 0.010 0.000 1.140 -5 T CB -0.080 68.793 68.868 0.009 0.000 0.870 -5 T HN 0.749 nan 8.240 nan 0.000 0.445 -4 Q N 0.155 119.959 119.800 0.006 0.000 2.487 -4 Q HA -0.130 4.210 4.340 0.000 0.000 0.279 -4 Q C 0.540 176.540 176.000 0.000 0.000 1.228 -4 Q CA -0.080 55.724 55.803 0.002 0.000 0.873 -4 Q CB -1.981 26.757 28.738 -0.001 0.000 1.260 -4 Q HN 0.646 nan 8.270 nan 0.000 0.471 -3 G N 1.013 109.814 108.800 0.002 0.000 2.683 -3 G HA2 0.352 4.313 3.960 0.000 0.000 0.260 -3 G HA3 0.352 4.313 3.960 0.000 0.000 0.260 -3 G C -2.204 172.695 174.900 -0.001 0.000 1.238 -3 G CA -0.815 44.285 45.100 0.001 0.000 0.934 -3 G HN 0.014 nan 8.290 nan 0.000 0.534 -2 P HA 0.219 nan 4.420 nan 0.000 0.266 -2 P C 0.831 178.129 177.300 -0.003 0.000 1.195 -2 P CA 1.273 64.372 63.100 -0.002 0.000 0.768 -2 P CB 0.847 32.546 31.700 -0.002 0.000 0.838 -1 G N 1.657 110.455 108.800 -0.005 0.000 2.166 -1 G HA2 -0.257 3.703 3.960 0.000 0.000 0.260 -1 G HA3 -0.257 3.703 3.960 0.000 0.000 0.260 -1 G C 0.355 175.251 174.900 -0.006 0.000 0.986 -1 G CA 0.382 45.479 45.100 -0.006 0.000 0.683 -1 G HN 0.816 nan 8.290 nan 0.000 0.527 0 S N -0.878 114.818 115.700 -0.006 0.000 2.585 0 S HA 0.690 5.160 4.470 0.000 0.000 0.273 0 S C 0.153 174.747 174.600 -0.011 0.000 1.339 0 S CA 0.318 58.515 58.200 -0.005 0.000 1.028 0 S CB 1.932 65.130 63.200 -0.002 0.000 0.906 0 S HN 0.953 nan 8.310 nan 0.000 0.528 1 M N 2.624 122.216 119.600 -0.012 0.000 2.378 1 M HA 0.357 4.837 4.480 0.000 0.000 0.289 1 M C -0.320 175.965 176.300 -0.024 0.000 1.136 1 M CA -0.491 54.795 55.300 -0.023 0.000 0.917 1 M CB 2.256 34.839 32.600 -0.029 0.000 1.669 1 M HN 1.039 nan 8.290 nan 0.000 0.461 2 S N 3.675 119.355 115.700 -0.034 0.000 2.572 2 S HA 0.373 4.844 4.470 0.000 0.000 0.279 2 S C -0.594 173.966 174.600 -0.067 0.000 1.341 2 S CA -0.353 57.827 58.200 -0.034 0.000 1.043 2 S CB 0.664 63.841 63.200 -0.038 0.000 0.887 2 S HN 0.630 nan 8.310 nan 0.000 0.516 3 K N 2.082 122.436 120.400 -0.076 0.000 2.244 3 K HA 0.498 4.819 4.320 0.000 0.000 0.260 3 K C -0.605 175.780 176.600 -0.359 0.000 0.951 3 K CA -0.451 55.696 56.287 -0.233 0.000 0.826 3 K CB 1.938 34.321 32.500 -0.196 0.000 1.108 3 K HN 0.762 nan 8.250 nan 0.000 0.433 4 T N 2.674 116.949 114.554 -0.464 0.000 2.823 4 T HA 0.563 4.913 4.350 0.000 0.000 0.279 4 T C -0.825 173.567 174.700 -0.513 0.000 0.998 4 T CA -0.471 61.438 62.100 -0.317 0.000 0.994 4 T CB 0.445 69.200 68.868 -0.188 0.000 0.960 4 T HN 0.246 nan 8.240 nan 0.000 0.448 5 Y N 1.815 122.212 120.300 0.162 0.000 2.499 5 Y HA 0.641 5.191 4.550 -0.000 0.000 0.347 5 Y C -0.250 175.757 175.900 0.179 0.000 0.987 5 Y CA -1.794 56.382 58.100 0.126 0.000 1.044 5 Y CB 1.236 39.730 38.460 0.058 0.000 1.245 5 Y HN 0.694 nan 8.280 nan 0.000 0.461 6 F N -0.614 119.447 119.950 0.185 0.000 2.470 6 F HA 0.898 5.425 4.527 0.000 0.000 0.329 6 F C 0.177 175.971 175.800 -0.010 0.000 1.072 6 F CA -0.972 57.086 58.000 0.097 0.000 0.989 6 F CB 0.809 39.867 39.000 0.097 0.000 1.193 6 F HN 0.507 nan 8.300 nan 0.000 0.481 7 T N -1.189 113.334 114.554 -0.051 0.000 2.893 7 T HA 0.292 4.642 4.350 0.000 0.000 0.281 7 T C 0.472 175.166 174.700 -0.010 0.000 1.027 7 T CA -0.527 61.435 62.100 -0.230 0.000 0.953 7 T CB 0.818 69.445 68.868 -0.402 0.000 1.434 7 T HN 0.774 nan 8.240 nan 0.000 0.597 8 Q N 0.045 119.861 119.800 0.027 0.000 2.444 8 Q HA 0.106 4.447 4.340 0.000 0.000 0.206 8 Q C -0.138 175.790 176.000 -0.119 0.000 0.948 8 Q CA 0.462 56.257 55.803 -0.014 0.000 0.946 8 Q CB 0.218 28.967 28.738 0.019 0.000 1.027 8 Q HN 0.555 nan 8.270 nan 0.000 0.513 9 D N -0.469 119.872 120.400 -0.099 0.000 2.819 9 D HA 0.072 4.713 4.640 0.000 0.000 0.326 9 D C -0.727 175.572 176.300 -0.002 0.000 1.408 9 D CA -0.235 53.710 54.000 -0.092 0.000 0.811 9 D CB 0.398 41.231 40.800 0.055 0.000 1.148 9 D HN 0.134 nan 8.370 nan 0.000 0.457 10 H N 0.140 119.272 119.070 0.104 0.000 2.770 10 H HA -0.160 4.396 4.556 0.000 0.000 0.309 10 H C -0.168 175.247 175.328 0.146 0.000 1.206 10 H CA 0.930 57.053 56.048 0.124 0.000 1.147 10 H CB -1.678 28.162 29.762 0.130 0.000 1.422 10 H HN 0.465 nan 8.280 nan 0.000 0.420 11 E N -0.050 120.258 120.200 0.179 0.000 2.359 11 E HA 0.538 4.889 4.350 0.000 0.000 0.266 11 E C 0.291 176.971 176.600 0.134 0.000 0.920 11 E CA -0.957 55.489 56.400 0.075 0.000 0.788 11 E CB 2.291 31.962 29.700 -0.048 0.000 1.279 11 E HN 0.332 nan 8.360 nan 0.000 0.438 12 W N 1.426 122.713 121.300 -0.022 0.000 2.962 12 W HA 0.687 5.347 4.660 0.000 0.000 0.341 12 W C -1.805 174.662 176.519 -0.087 0.000 1.155 12 W CA -1.175 56.158 57.345 -0.021 0.000 1.165 12 W CB 0.288 29.768 29.460 0.034 0.000 1.435 12 W HN 0.439 nan 8.180 nan 0.000 0.546 13 L N 0.778 122.137 121.223 0.227 0.000 2.409 13 L HA 0.830 5.170 4.340 0.000 0.000 0.262 13 L C -0.465 176.628 176.870 0.372 0.000 0.992 13 L CA -0.920 53.977 54.840 0.096 0.000 0.817 13 L CB 1.755 43.797 42.059 -0.028 0.000 1.350 13 L HN 0.467 nan 8.230 nan 0.000 0.411 14 S N 0.993 116.877 115.700 0.306 0.000 2.526 14 S HA 0.891 5.361 4.470 0.000 0.000 0.293 14 S C -0.700 173.983 174.600 0.138 0.000 1.092 14 S CA -0.730 57.612 58.200 0.238 0.000 0.980 14 S CB 1.857 65.201 63.200 0.240 0.000 1.048 14 S HN 0.651 nan 8.310 nan 0.000 0.483 15 V N 2.384 122.381 119.914 0.139 0.000 2.370 15 V HA 0.572 4.692 4.120 0.000 0.000 0.283 15 V C -0.183 175.942 176.094 0.051 0.000 1.023 15 V CA -0.337 62.026 62.300 0.104 0.000 0.857 15 V CB 1.049 32.970 31.823 0.164 0.000 0.985 15 V HN 1.026 nan 8.190 nan 0.000 0.443 16 E N 3.493 123.703 120.200 0.017 0.000 2.283 16 E HA 0.544 4.895 4.350 0.000 0.000 0.258 16 E C 0.550 177.148 176.600 -0.004 0.000 0.893 16 E CA 0.403 56.801 56.400 -0.002 0.000 0.798 16 E CB 1.542 31.225 29.700 -0.029 0.000 1.242 16 E HN 0.915 nan 8.360 nan 0.000 0.414 17 G N 3.530 112.333 108.800 0.005 0.000 2.583 17 G HA2 -0.382 3.578 3.960 0.000 0.000 0.292 17 G HA3 -0.382 3.578 3.960 0.000 0.000 0.292 17 G C 0.506 175.413 174.900 0.012 0.000 1.203 17 G CA 0.506 45.609 45.100 0.006 0.000 0.987 17 G HN 0.611 nan 8.290 nan 0.000 0.554 18 Q N -0.250 119.555 119.800 0.008 0.000 2.246 18 Q HA 0.375 4.715 4.340 0.000 0.000 0.202 18 Q C 0.327 176.334 176.000 0.012 0.000 0.883 18 Q CA 0.158 55.969 55.803 0.014 0.000 0.952 18 Q CB 1.198 29.945 28.738 0.014 0.000 1.078 18 Q HN 0.330 nan 8.270 nan 0.000 0.493 19 V N 1.738 121.652 119.914 -0.000 0.000 2.370 19 V HA 0.203 4.324 4.120 0.000 0.000 0.279 19 V C -0.005 176.079 176.094 -0.018 0.000 1.029 19 V CA -0.522 61.769 62.300 -0.015 0.000 0.870 19 V CB 1.722 33.516 31.823 -0.048 0.000 0.984 19 V HN -0.071 nan 8.190 nan 0.000 0.451 20 V N 4.655 124.562 119.914 -0.013 0.000 2.370 20 V HA 0.382 4.502 4.120 0.000 0.000 0.283 20 V C 0.393 176.418 176.094 -0.115 0.000 1.023 20 V CA -0.276 62.008 62.300 -0.026 0.000 0.857 20 V CB 1.776 33.604 31.823 0.009 0.000 0.985 20 V HN 0.934 nan 8.190 nan 0.000 0.443 21 T N 4.782 119.245 114.554 -0.152 0.000 2.875 21 T HA 0.646 4.997 4.350 0.000 0.000 0.284 21 T C -0.284 174.110 174.700 -0.511 0.000 0.995 21 T CA -0.354 61.573 62.100 -0.288 0.000 1.060 21 T CB 1.685 70.427 68.868 -0.209 0.000 0.967 21 T HN 0.364 nan 8.240 nan 0.000 0.476 22 V N 1.771 121.163 119.914 -0.870 0.000 2.656 22 V HA 0.921 5.041 4.120 0.000 0.000 0.307 22 V C 0.443 175.696 176.094 -1.401 0.000 1.051 22 V CA -0.538 60.988 62.300 -1.290 0.000 0.893 22 V CB 1.953 32.791 31.823 -1.642 0.000 0.999 22 V HN 1.107 nan 8.190 nan 0.000 0.426 23 G N 2.733 110.439 108.800 -1.823 0.000 2.721 23 G HA2 0.750 4.710 3.960 0.000 0.000 0.296 23 G HA3 0.750 4.710 3.960 0.000 0.000 0.296 23 G C -1.142 173.328 174.900 -0.717 0.000 1.383 23 G CA -0.736 43.720 45.100 -1.073 0.000 0.788 23 G HN 0.936 nan 8.290 nan 0.000 0.500 24 I N -1.092 119.424 120.570 -0.089 0.000 2.664 24 I HA 0.721 4.891 4.170 0.000 0.000 0.308 24 I C 0.724 177.100 176.117 0.431 0.000 0.984 24 I CA -0.713 60.661 61.300 0.124 0.000 1.213 24 I CB 1.850 39.922 38.000 0.120 0.000 1.379 24 I HN 0.601 nan 8.210 nan 0.000 0.501 25 T N -0.397 114.408 114.554 0.419 0.000 2.788 25 T HA 0.101 4.451 4.350 0.000 0.000 0.287 25 T C 0.664 175.496 174.700 0.219 0.000 1.007 25 T CA 0.031 62.359 62.100 0.379 0.000 1.005 25 T CB 1.220 70.280 68.868 0.320 0.000 1.012 25 T HN 0.812 nan 8.240 nan 0.000 0.530 26 D N -0.821 119.652 120.400 0.121 0.000 2.149 26 D HA -0.184 4.457 4.640 0.000 0.000 0.198 26 D C 1.566 177.902 176.300 0.060 0.000 0.990 26 D CA 1.368 55.404 54.000 0.060 0.000 0.839 26 D CB -0.409 40.394 40.800 0.006 0.000 0.948 26 D HN 0.671 nan 8.370 nan 0.000 0.460 27 Y N 0.643 120.916 120.300 -0.045 0.000 2.128 27 Y HA -0.194 4.357 4.550 0.001 0.000 0.284 27 Y C 2.254 178.059 175.900 -0.158 0.000 1.154 27 Y CA 2.069 60.092 58.100 -0.130 0.000 1.149 27 Y CB -0.668 37.670 38.460 -0.203 0.000 0.976 27 Y HN 0.044 nan 8.280 nan 0.000 0.505 28 A N 0.256 123.169 122.820 0.155 0.000 1.902 28 A HA -0.293 4.028 4.320 0.000 0.000 0.217 28 A C 2.063 179.675 177.584 0.046 0.000 1.181 28 A CA 2.082 54.185 52.037 0.111 0.000 0.623 28 A CB -0.938 18.177 19.000 0.192 0.000 0.818 28 A HN 0.679 nan 8.150 nan 0.000 0.443 29 Q N -0.433 119.395 119.800 0.047 0.000 2.119 29 Q HA -0.142 4.199 4.340 0.000 0.000 0.201 29 Q C 1.523 177.506 176.000 -0.029 0.000 0.972 29 Q CA 1.810 57.625 55.803 0.019 0.000 0.847 29 Q CB -0.407 28.350 28.738 0.031 0.000 0.903 29 Q HN 0.537 nan 8.270 nan 0.000 0.433 30 E N 1.048 121.202 120.200 -0.077 0.000 2.106 30 E HA -0.163 4.188 4.350 0.000 0.000 0.192 30 E C 2.100 178.615 176.600 -0.141 0.000 0.984 30 E CA 1.326 57.649 56.400 -0.130 0.000 0.806 30 E CB -0.145 29.427 29.700 -0.213 0.000 0.750 30 E HN 0.666 nan 8.360 nan 0.000 0.458 31 Q N -0.027 119.676 119.800 -0.162 0.000 2.135 31 Q HA -0.099 4.241 4.340 0.000 0.000 0.204 31 Q C 2.328 178.303 176.000 -0.043 0.000 0.981 31 Q CA 1.006 56.742 55.803 -0.111 0.000 0.856 31 Q CB -0.064 28.639 28.738 -0.059 0.000 0.902 31 Q HN 0.251 nan 8.270 nan 0.000 0.425 32 L N -0.906 120.305 121.223 -0.021 0.000 2.270 32 L HA 0.088 4.429 4.340 0.000 0.000 0.210 32 L C 1.183 178.050 176.870 -0.005 0.000 1.104 32 L CA 0.457 55.298 54.840 0.002 0.000 0.804 32 L CB -0.339 41.732 42.059 0.020 0.000 0.937 32 L HN 0.353 nan 8.230 nan 0.000 0.450 33 G N -0.024 108.765 108.800 -0.018 0.000 2.681 33 G HA2 -0.230 3.730 3.960 0.000 0.000 0.220 33 G HA3 -0.230 3.730 3.960 0.000 0.000 0.220 33 G C -0.846 174.050 174.900 -0.006 0.000 1.353 33 G CA -0.607 44.484 45.100 -0.016 0.000 0.872 33 G HN 0.127 nan 8.290 nan 0.000 0.557 34 D N 0.798 121.196 120.400 -0.004 0.000 2.472 34 D HA 0.300 4.940 4.640 0.000 0.000 0.248 34 D C 1.022 177.328 176.300 0.010 0.000 1.174 34 D CA 0.501 54.501 54.000 0.001 0.000 0.883 34 D CB 0.353 41.153 40.800 0.001 0.000 1.149 34 D HN 0.513 nan 8.370 nan 0.000 0.488 35 L N 2.382 123.611 121.223 0.010 0.000 2.349 35 L HA 0.116 4.456 4.340 0.000 0.000 0.275 35 L C 1.655 178.543 176.870 0.031 0.000 1.115 35 L CA -0.519 54.333 54.840 0.019 0.000 0.820 35 L CB 1.210 43.272 42.059 0.006 0.000 1.135 35 L HN 0.291 nan 8.230 nan 0.000 0.445 36 V N 0.041 119.993 119.914 0.064 0.000 3.635 36 V HA 0.351 4.471 4.120 0.000 0.000 0.266 36 V C -0.047 176.162 176.094 0.192 0.000 1.316 36 V CA 0.067 62.424 62.300 0.094 0.000 1.060 36 V CB 0.386 32.258 31.823 0.082 0.000 0.820 36 V HN 0.533 nan 8.190 nan 0.000 0.447 37 F N 0.762 120.704 119.950 -0.013 0.000 2.635 37 F HA 0.750 5.278 4.527 0.001 0.000 0.314 37 F C -1.647 174.142 175.800 -0.017 0.000 1.119 37 F CA -1.289 56.701 58.000 -0.017 0.000 1.000 37 F CB 2.097 41.088 39.000 -0.015 0.000 1.278 37 F HN -0.165 nan 8.300 nan 0.000 0.446 38 I N 4.093 124.178 120.570 -0.809 0.000 2.418 38 I HA 0.261 4.432 4.170 0.000 0.000 0.287 38 I C -0.966 174.684 176.117 -0.778 0.000 1.008 38 I CA -0.573 60.403 61.300 -0.540 0.000 1.104 38 I CB 1.337 39.133 38.000 -0.340 0.000 1.264 38 I HN 0.469 nan 8.210 nan 0.000 0.438 39 D N 7.324 127.529 120.400 -0.325 0.000 2.373 39 D HA 0.510 5.150 4.640 0.000 0.000 0.227 39 D C -0.614 175.623 176.300 -0.106 0.000 1.091 39 D CA -0.094 53.830 54.000 -0.127 0.000 0.840 39 D CB 0.773 41.662 40.800 0.148 0.000 1.060 39 D HN 0.349 nan 8.370 nan 0.000 0.502 40 L N 4.687 125.839 121.223 -0.119 0.000 2.352 40 L HA 0.559 4.899 4.340 0.000 0.000 0.269 40 L C -1.643 175.155 176.870 -0.121 0.000 1.034 40 L CA -1.848 52.934 54.840 -0.095 0.000 0.806 40 L CB 1.387 43.402 42.059 -0.072 0.000 1.244 40 L HN 0.339 nan 8.230 nan 0.000 0.447 41 P HA 0.063 nan 4.420 nan 0.000 0.272 41 P C -1.286 175.928 177.300 -0.144 0.000 1.240 41 P CA -0.555 62.399 63.100 -0.245 0.000 0.791 41 P CB 0.513 31.924 31.700 -0.481 0.000 0.978 42 Q N 1.243 120.973 119.800 -0.117 0.000 2.327 42 Q HA 0.174 4.514 4.340 0.000 0.000 0.254 42 Q C 0.244 176.208 176.000 -0.062 0.000 0.952 42 Q CA -0.104 55.658 55.803 -0.067 0.000 0.884 42 Q CB 0.077 28.784 28.738 -0.051 0.000 1.224 42 Q HN 0.371 nan 8.270 nan 0.000 0.422 43 N N 0.558 119.245 118.700 -0.022 0.000 2.412 43 N HA 0.058 4.799 4.740 0.000 0.000 0.254 43 N C 1.053 176.557 175.510 -0.010 0.000 1.232 43 N CA 1.332 54.382 53.050 -0.000 0.000 0.880 43 N CB 0.594 39.096 38.487 0.025 0.000 1.076 43 N HN 0.847 nan 8.380 nan 0.000 0.458 44 G N 0.928 109.725 108.800 -0.005 0.000 2.195 44 G HA2 -0.280 3.680 3.960 0.000 0.000 0.246 44 G HA3 -0.280 3.680 3.960 0.000 0.000 0.246 44 G C 0.154 175.040 174.900 -0.023 0.000 0.984 44 G CA 0.282 45.379 45.100 -0.007 0.000 0.633 44 G HN 0.608 nan 8.290 nan 0.000 0.525 45 T N 2.732 117.256 114.554 -0.049 0.000 2.867 45 T HA 0.365 4.715 4.350 0.000 0.000 0.297 45 T C 0.514 175.182 174.700 -0.055 0.000 0.989 45 T CA 0.391 62.449 62.100 -0.070 0.000 1.159 45 T CB 0.802 69.595 68.868 -0.126 0.000 0.928 45 T HN 0.298 nan 8.240 nan 0.000 0.538 46 K N 4.092 124.470 120.400 -0.036 0.000 2.276 46 K HA 0.368 4.688 4.320 0.000 0.000 0.285 46 K C -0.377 176.210 176.600 -0.023 0.000 1.062 46 K CA -0.320 55.957 56.287 -0.017 0.000 0.918 46 K CB 0.849 33.345 32.500 -0.007 0.000 1.055 46 K HN 0.471 nan 8.250 nan 0.000 0.477 47 L N 1.577 122.795 121.223 -0.008 0.000 2.331 47 L HA 0.350 4.691 4.340 0.000 0.000 0.275 47 L C 0.056 176.946 176.870 0.033 0.000 1.022 47 L CA -0.698 54.142 54.840 0.001 0.000 0.812 47 L CB 1.981 44.042 42.059 0.004 0.000 1.257 47 L HN 0.519 nan 8.230 nan 0.000 0.435 48 S N 0.811 116.533 115.700 0.038 0.000 2.549 48 S HA 0.283 4.753 4.470 0.000 0.000 0.297 48 S C -0.435 174.210 174.600 0.076 0.000 1.115 48 S CA -0.770 57.459 58.200 0.048 0.000 1.059 48 S CB 1.658 64.878 63.200 0.033 0.000 1.046 48 S HN 0.466 nan 8.310 nan 0.000 0.506 49 K N 0.975 121.423 120.400 0.080 0.000 2.473 49 K HA 0.155 4.475 4.320 0.000 0.000 0.277 49 K C 1.177 177.834 176.600 0.095 0.000 1.052 49 K CA 1.267 57.617 56.287 0.105 0.000 1.114 49 K CB -0.546 32.002 32.500 0.080 0.000 0.869 49 K HN 0.929 nan 8.250 nan 0.000 0.481 50 G N 3.130 112.013 108.800 0.138 0.000 2.213 50 G HA2 -0.209 3.751 3.960 0.000 0.000 0.236 50 G HA3 -0.209 3.751 3.960 0.000 0.000 0.236 50 G C -0.413 174.604 174.900 0.195 0.000 0.991 50 G CA 0.068 45.233 45.100 0.110 0.000 0.629 50 G HN 0.726 nan 8.290 nan 0.000 0.517 51 D N 1.600 122.109 120.400 0.181 0.000 2.425 51 D HA 0.510 5.150 4.640 0.000 0.000 0.247 51 D C 0.942 177.382 176.300 0.235 0.000 1.147 51 D CA 0.898 54.997 54.000 0.165 0.000 0.879 51 D CB 1.185 42.024 40.800 0.064 0.000 1.179 51 D HN 0.766 nan 8.370 nan 0.000 0.456 52 A N 2.107 125.061 122.820 0.223 0.000 2.522 52 A HA 0.390 4.710 4.320 0.000 0.000 0.256 52 A C 0.826 178.331 177.584 -0.132 0.000 1.086 52 A CA 0.434 52.446 52.037 -0.042 0.000 0.763 52 A CB 0.275 19.254 19.000 -0.035 0.000 1.024 52 A HN 0.610 nan 8.150 nan 0.000 0.502 53 A N 2.193 124.872 122.820 -0.234 0.000 2.138 53 A HA 0.689 5.009 4.320 0.000 0.000 0.203 53 A C 0.963 178.315 177.584 -0.387 0.000 1.286 53 A CA 1.109 52.911 52.037 -0.391 0.000 0.929 53 A CB 0.061 18.625 19.000 -0.726 0.000 0.975 53 A HN 2.074 nan 8.150 nan 0.000 0.480 54 A N -1.084 121.594 122.820 -0.236 0.000 2.594 54 A HA 0.670 4.990 4.320 0.000 0.000 0.291 54 A C -1.512 176.019 177.584 -0.088 0.000 1.105 54 A CA -0.398 51.567 52.037 -0.119 0.000 0.694 54 A CB 1.197 20.218 19.000 0.035 0.000 1.291 54 A HN 0.527 nan 8.150 nan 0.000 0.410 55 V N 0.966 120.854 119.914 -0.043 0.000 2.531 55 V HA 0.611 4.731 4.120 0.000 0.000 0.301 55 V C -0.384 175.714 176.094 0.005 0.000 1.034 55 V CA -0.543 61.748 62.300 -0.015 0.000 0.865 55 V CB 1.517 33.356 31.823 0.027 0.000 0.995 55 V HN 1.230 nan 8.190 nan 0.000 0.424 56 V N 1.686 121.608 119.914 0.014 0.000 2.459 56 V HA 0.852 4.972 4.120 0.000 0.000 0.295 56 V C -0.562 175.561 176.094 0.048 0.000 1.029 56 V CA -0.525 61.786 62.300 0.019 0.000 0.874 56 V CB 1.672 33.504 31.823 0.016 0.000 0.985 56 V HN 1.008 nan 8.190 nan 0.000 0.438 57 E N 3.334 123.575 120.200 0.068 0.000 2.263 57 E HA 0.656 5.006 4.350 0.000 0.000 0.268 57 E C -0.410 176.235 176.600 0.074 0.000 0.884 57 E CA -0.362 56.091 56.400 0.087 0.000 0.766 57 E CB 2.214 32.005 29.700 0.151 0.000 1.196 57 E HN 1.105 nan 8.360 nan 0.000 0.416 58 S N 2.035 117.766 115.700 0.051 0.000 2.768 58 S HA 0.334 4.804 4.470 0.000 0.000 0.300 58 S C 1.301 175.921 174.600 0.034 0.000 1.122 58 S CA -0.131 58.092 58.200 0.039 0.000 0.995 58 S CB 0.869 64.084 63.200 0.025 0.000 1.195 58 S HN 0.645 nan 8.310 nan 0.000 0.547 59 V N -1.733 118.195 119.914 0.024 0.000 2.427 59 V HA 0.147 4.267 4.120 0.000 0.000 0.248 59 V C 2.517 178.620 176.094 0.015 0.000 1.051 59 V CA 1.922 64.232 62.300 0.017 0.000 1.048 59 V CB -1.980 29.849 31.823 0.011 0.000 0.666 59 V HN 0.990 nan 8.190 nan 0.000 0.456 60 K N 0.285 120.694 120.400 0.015 0.000 2.365 60 K HA 0.747 5.067 4.320 0.000 0.000 0.197 60 K C 0.938 177.550 176.600 0.019 0.000 1.042 60 K CA 0.940 57.235 56.287 0.013 0.000 0.987 60 K CB -0.260 32.246 32.500 0.009 0.000 0.779 60 K HN 1.481 nan 8.250 nan 0.000 0.484 61 A N -1.216 121.618 122.820 0.024 0.000 2.604 61 A HA 0.794 5.114 4.320 0.000 0.000 0.295 61 A C -0.988 176.619 177.584 0.038 0.000 1.067 61 A CA -0.190 51.866 52.037 0.032 0.000 0.683 61 A CB 1.026 20.046 19.000 0.032 0.000 1.281 61 A HN 1.130 nan 8.150 nan 0.000 0.407 62 A N 0.052 122.898 122.820 0.043 0.000 2.479 62 A HA 0.985 5.305 4.320 0.000 0.000 0.296 62 A C -0.330 177.285 177.584 0.052 0.000 1.121 62 A CA -0.148 51.917 52.037 0.048 0.000 0.743 62 A CB 1.664 20.692 19.000 0.046 0.000 1.323 62 A HN 2.163 nan 8.150 nan 0.000 0.415 63 S N 0.229 115.957 115.700 0.045 0.000 2.592 63 S HA 0.465 4.935 4.470 0.000 0.000 0.275 63 S C -1.867 172.730 174.600 -0.005 0.000 1.169 63 S CA -0.687 57.542 58.200 0.049 0.000 0.958 63 S CB 0.979 64.222 63.200 0.073 0.000 1.095 63 S HN 0.647 nan 8.310 nan 0.000 0.471 64 D N 2.207 122.572 120.400 -0.058 0.000 2.341 64 D HA 0.364 5.004 4.640 0.000 0.000 0.245 64 D C -0.267 175.801 176.300 -0.385 0.000 1.106 64 D CA 0.097 53.933 54.000 -0.274 0.000 0.905 64 D CB 1.407 41.937 40.800 -0.451 0.000 1.202 64 D HN 0.295 nan 8.370 nan 0.000 0.426 65 V N 2.847 122.539 119.914 -0.370 0.000 2.417 65 V HA 0.261 4.381 4.120 0.000 0.000 0.291 65 V C -0.650 175.286 176.094 -0.263 0.000 1.024 65 V CA -0.769 61.423 62.300 -0.181 0.000 0.861 65 V CB 0.549 32.421 31.823 0.082 0.000 0.985 65 V HN 0.350 nan 8.190 nan 0.000 0.436 66 Y N 1.963 122.364 120.300 0.168 0.000 2.387 66 Y HA 0.674 5.224 4.550 0.000 0.000 0.330 66 Y C 0.763 176.806 175.900 0.239 0.000 1.133 66 Y CA -0.742 57.450 58.100 0.153 0.000 1.152 66 Y CB 1.279 39.800 38.460 0.101 0.000 1.215 66 Y HN 0.712 nan 8.280 nan 0.000 0.466 67 A N 4.497 127.537 122.820 0.368 0.000 2.492 67 A HA 0.198 4.518 4.320 0.000 0.000 0.254 67 A C -1.725 176.030 177.584 0.286 0.000 1.091 67 A CA -1.048 51.218 52.037 0.382 0.000 0.768 67 A CB -0.161 18.988 19.000 0.248 0.000 1.028 67 A HN 0.620 nan 8.150 nan 0.000 0.498 68 P HA 0.111 nan 4.420 nan 0.000 0.231 68 P C -0.125 177.338 177.300 0.272 0.000 1.168 68 P CA 0.813 64.032 63.100 0.198 0.000 0.779 68 P CB 0.146 31.836 31.700 -0.016 0.000 0.844 69 L N -1.102 120.243 121.223 0.203 0.000 2.469 69 L HA 0.403 4.744 4.340 0.000 0.000 0.256 69 L C -0.625 176.322 176.870 0.129 0.000 1.006 69 L CA -1.218 53.714 54.840 0.153 0.000 0.832 69 L CB 1.721 43.858 42.059 0.130 0.000 1.421 69 L HN -0.392 nan 8.230 nan 0.000 0.410 70 D N 0.892 121.344 120.400 0.087 0.000 2.424 70 D HA 0.526 5.166 4.640 0.000 0.000 0.244 70 D C 0.339 176.685 176.300 0.076 0.000 1.134 70 D CA 0.884 54.925 54.000 0.070 0.000 0.881 70 D CB 1.344 42.169 40.800 0.042 0.000 1.191 70 D HN 0.779 nan 8.370 nan 0.000 0.445 71 G N 0.717 109.561 108.800 0.074 0.000 2.323 71 G HA2 0.296 4.256 3.960 0.000 0.000 0.291 71 G HA3 0.296 4.256 3.960 0.000 0.000 0.291 71 G C -1.617 173.322 174.900 0.065 0.000 1.278 71 G CA -0.842 44.302 45.100 0.073 0.000 0.860 71 G HN 0.435 nan 8.290 nan 0.000 0.504 72 E N -0.280 119.961 120.200 0.067 0.000 2.199 72 E HA 0.550 4.900 4.350 0.000 0.000 0.265 72 E C -0.437 176.207 176.600 0.073 0.000 0.882 72 E CA -0.688 55.740 56.400 0.047 0.000 0.759 72 E CB 2.106 31.826 29.700 0.033 0.000 1.148 72 E HN 0.357 nan 8.360 nan 0.000 0.412 73 V N 5.234 125.169 119.914 0.035 0.000 2.529 73 V HA -0.019 4.102 4.120 0.000 0.000 0.292 73 V C 1.163 177.305 176.094 0.080 0.000 1.028 73 V CA 0.419 62.758 62.300 0.065 0.000 1.074 73 V CB 0.799 32.569 31.823 -0.089 0.000 0.958 73 V HN 0.701 nan 8.190 nan 0.000 0.481 74 V N 1.113 121.104 119.914 0.129 0.000 3.612 74 V HA 0.502 4.622 4.120 0.000 0.000 0.268 74 V C 0.371 176.535 176.094 0.117 0.000 1.365 74 V CA 0.343 62.700 62.300 0.096 0.000 1.044 74 V CB 0.263 32.131 31.823 0.075 0.000 0.820 74 V HN 0.831 nan 8.190 nan 0.000 0.444 75 E N 0.601 120.912 120.200 0.185 0.000 2.375 75 E HA 0.564 4.915 4.350 0.000 0.000 0.280 75 E C -1.869 174.951 176.600 0.368 0.000 0.972 75 E CA -0.713 55.827 56.400 0.234 0.000 0.782 75 E CB 2.880 32.716 29.700 0.227 0.000 1.229 75 E HN 0.423 nan 8.360 nan 0.000 0.439 76 I N 0.101 120.854 120.570 0.305 0.000 2.957 76 I HA 0.547 4.717 4.170 0.000 0.000 0.310 76 I C -0.482 175.661 176.117 0.042 0.000 1.063 76 I CA -0.878 60.570 61.300 0.246 0.000 1.033 76 I CB 1.425 39.483 38.000 0.098 0.000 1.230 76 I HN 0.280 nan 8.210 nan 0.000 0.447 77 N N 2.643 121.090 118.700 -0.421 0.000 2.439 77 N HA 0.364 5.105 4.740 0.000 0.000 0.243 77 N C 0.674 175.966 175.510 -0.363 0.000 1.088 77 N CA 0.238 52.789 53.050 -0.832 0.000 0.940 77 N CB 1.240 38.800 38.487 -1.545 0.000 1.180 77 N HN 0.878 nan 8.380 nan 0.000 0.505 78 A N 3.426 126.141 122.820 -0.176 0.000 2.121 78 A HA 0.011 4.331 4.320 0.000 0.000 0.218 78 A C 1.963 179.481 177.584 -0.111 0.000 1.154 78 A CA 1.333 53.310 52.037 -0.100 0.000 0.679 78 A CB -0.362 18.624 19.000 -0.025 0.000 0.795 78 A HN 0.686 nan 8.150 nan 0.000 0.458 79 A N -0.165 122.569 122.820 -0.144 0.000 2.067 79 A HA 0.053 4.373 4.320 0.000 0.000 0.219 79 A C 1.943 179.447 177.584 -0.133 0.000 1.158 79 A CA 1.118 53.086 52.037 -0.116 0.000 0.661 79 A CB -0.458 18.476 19.000 -0.110 0.000 0.801 79 A HN 0.491 nan 8.150 nan 0.000 0.452 80 L N -1.068 120.041 121.223 -0.190 0.000 2.291 80 L HA -0.104 4.236 4.340 0.000 0.000 0.214 80 L C 2.947 179.714 176.870 -0.173 0.000 1.120 80 L CA 0.626 55.352 54.840 -0.190 0.000 0.799 80 L CB -0.575 41.337 42.059 -0.244 0.000 0.925 80 L HN 0.434 nan 8.230 nan 0.000 0.446 81 A N 0.794 123.525 122.820 -0.148 0.000 1.877 81 A HA -0.238 4.082 4.320 0.000 0.000 0.216 81 A C 2.403 179.957 177.584 -0.051 0.000 1.186 81 A CA 2.220 54.192 52.037 -0.108 0.000 0.620 81 A CB -0.636 18.326 19.000 -0.063 0.000 0.822 81 A HN 0.446 nan 8.150 nan 0.000 0.443 82 E N -1.101 119.073 120.200 -0.044 0.000 2.250 82 E HA 0.204 4.554 4.350 0.000 0.000 0.192 82 E C 1.046 177.631 176.600 -0.025 0.000 0.986 82 E CA 0.954 57.342 56.400 -0.020 0.000 0.849 82 E CB -0.250 29.440 29.700 -0.016 0.000 0.797 82 E HN 0.486 nan 8.360 nan 0.000 0.482 83 S N 1.082 116.753 115.700 -0.048 0.000 2.128 83 S HA 0.279 4.750 4.470 0.000 0.000 0.157 83 S C -2.101 172.461 174.600 -0.063 0.000 1.650 83 S CA -0.613 57.560 58.200 -0.045 0.000 1.269 83 S CB 1.522 64.696 63.200 -0.043 0.000 1.227 83 S HN 0.288 nan 8.310 nan 0.000 0.405 84 P HA -0.113 nan 4.420 nan 0.000 0.222 84 P C 0.809 178.080 177.300 -0.048 0.000 1.147 84 P CA 0.992 64.047 63.100 -0.075 0.000 0.790 84 P CB 0.231 31.898 31.700 -0.055 0.000 0.780 85 E N -0.624 119.558 120.200 -0.030 0.000 2.478 85 E HA -0.086 4.264 4.350 0.000 0.000 0.198 85 E C 1.800 178.387 176.600 -0.021 0.000 1.046 85 E CA 0.036 56.425 56.400 -0.019 0.000 0.870 85 E CB -0.505 29.188 29.700 -0.011 0.000 0.818 85 E HN 0.126 nan 8.360 nan 0.000 0.527 86 L N 0.584 121.787 121.223 -0.034 0.000 2.191 86 L HA -0.167 4.174 4.340 0.000 0.000 0.212 86 L C 2.024 178.884 176.870 -0.017 0.000 1.103 86 L CA 1.260 56.082 54.840 -0.030 0.000 0.769 86 L CB -0.147 41.881 42.059 -0.052 0.000 0.908 86 L HN -0.057 nan 8.230 nan 0.000 0.438 87 V N -0.153 119.747 119.914 -0.023 0.000 2.358 87 V HA -0.286 3.834 4.120 0.000 0.000 0.246 87 V C 2.149 178.257 176.094 0.024 0.000 1.047 87 V CA 2.101 64.406 62.300 0.008 0.000 1.035 87 V CB -0.946 30.874 31.823 -0.005 0.000 0.658 87 V HN 0.542 nan 8.190 nan 0.000 0.452 88 N N -0.018 118.686 118.700 0.006 0.000 2.120 88 N HA -0.211 4.529 4.740 0.000 0.000 0.188 88 N C 1.925 177.435 175.510 0.001 0.000 1.024 88 N CA 1.371 54.423 53.050 0.004 0.000 0.852 88 N CB -0.193 38.291 38.487 -0.006 0.000 1.003 88 N HN 0.572 nan 8.380 nan 0.000 0.424 89 Q N -0.158 119.641 119.800 -0.001 0.000 2.123 89 Q HA 0.092 4.432 4.340 0.000 0.000 0.199 89 Q C 0.180 176.179 176.000 -0.001 0.000 0.966 89 Q CA 0.903 56.703 55.803 -0.005 0.000 0.845 89 Q CB 0.443 29.178 28.738 -0.006 0.000 0.907 89 Q HN 0.096 nan 8.270 nan 0.000 0.439 90 K N -0.881 119.527 120.400 0.012 0.000 3.320 90 K HA 0.345 4.665 4.320 0.000 0.000 0.194 90 K C 0.018 176.652 176.600 0.056 0.000 1.085 90 K CA 0.079 56.378 56.287 0.019 0.000 0.901 90 K CB 1.100 33.617 32.500 0.028 0.000 0.765 90 K HN 0.048 nan 8.250 nan 0.000 0.480 91 A N 1.068 123.927 122.820 0.065 0.000 1.948 91 A HA -0.185 4.135 4.320 0.000 0.000 0.220 91 A C 1.537 179.274 177.584 0.256 0.000 1.177 91 A CA 1.597 53.733 52.037 0.164 0.000 0.636 91 A CB -0.074 19.015 19.000 0.149 0.000 0.815 91 A HN 0.457 nan 8.150 nan 0.000 0.449 92 E N -1.363 118.795 120.200 -0.069 0.000 2.476 92 E HA 0.080 4.430 4.350 0.000 0.000 0.196 92 E C 1.174 177.410 176.600 -0.608 0.000 1.029 92 E CA 0.623 56.631 56.400 -0.654 0.000 0.896 92 E CB 0.322 29.598 29.700 -0.706 0.000 1.012 92 E HN 0.861 nan 8.360 nan 0.000 0.475 93 T N -2.719 111.758 114.554 -0.129 0.000 2.977 93 T HA 0.088 4.438 4.350 0.000 0.000 0.152 93 T C 1.448 176.301 174.700 0.255 0.000 0.867 93 T CA -0.390 61.703 62.100 -0.012 0.000 0.917 93 T CB -0.294 68.546 68.868 -0.048 0.000 2.051 93 T HN -0.124 nan 8.240 nan 0.000 0.350 94 E N 1.388 121.705 120.200 0.195 0.000 2.338 94 E HA 0.112 4.463 4.350 0.000 0.000 0.197 94 E C 1.662 178.362 176.600 0.166 0.000 1.007 94 E CA 0.697 57.245 56.400 0.245 0.000 0.849 94 E CB -0.315 29.456 29.700 0.118 0.000 0.774 94 E HN 0.712 nan 8.360 nan 0.000 0.506 95 G N 1.543 110.432 108.800 0.149 0.000 3.383 95 G HA2 -0.035 3.925 3.960 0.000 0.000 0.251 95 G HA3 -0.035 3.925 3.960 0.000 0.000 0.251 95 G C 0.223 175.181 174.900 0.098 0.000 1.203 95 G CA -0.709 44.414 45.100 0.038 0.000 0.852 95 G HN 0.188 nan 8.290 nan 0.000 0.531 96 W N 0.137 121.558 121.300 0.200 0.000 2.253 96 W HA 0.185 4.846 4.660 0.001 0.000 0.348 96 W C -0.224 176.288 176.519 -0.012 0.000 1.267 96 W CA -0.652 56.770 57.345 0.128 0.000 1.298 96 W CB 0.358 29.914 29.460 0.160 0.000 1.181 96 W HN -0.029 nan 8.180 nan 0.000 0.585 97 L N 1.539 122.781 121.223 0.031 0.000 2.265 97 L HA 0.209 4.549 4.340 0.000 0.000 0.195 97 L C 0.249 177.276 176.870 0.262 0.000 1.083 97 L CA 1.037 55.880 54.840 0.004 0.000 0.798 97 L CB -0.394 41.714 42.059 0.080 0.000 0.989 97 L HN 0.701 nan 8.230 nan 0.000 0.472 98 W N -0.608 120.850 121.300 0.263 0.000 3.042 98 W HA 0.607 5.267 4.660 0.001 0.000 0.342 98 W C -1.510 175.177 176.519 0.279 0.000 1.240 98 W CA -1.247 56.300 57.345 0.337 0.000 1.166 98 W CB 0.861 30.387 29.460 0.110 0.000 1.469 98 W HN -0.371 nan 8.180 nan 0.000 0.579 99 K N 2.555 123.197 120.400 0.403 0.000 2.316 99 K HA 0.684 5.004 4.320 0.000 0.000 0.251 99 K C -0.521 176.255 176.600 0.293 0.000 0.934 99 K CA -1.068 55.286 56.287 0.111 0.000 0.802 99 K CB 2.170 34.638 32.500 -0.053 0.000 1.171 99 K HN 0.676 nan 8.250 nan 0.000 0.426 100 M N -0.819 118.896 119.600 0.192 0.000 2.550 100 M HA 0.458 4.938 4.480 0.000 0.000 0.292 100 M C -0.655 175.708 176.300 0.106 0.000 1.221 100 M CA -0.837 54.591 55.300 0.213 0.000 0.873 100 M CB 1.969 34.769 32.600 0.333 0.000 1.727 100 M HN 0.519 nan 8.290 nan 0.000 0.459 101 T N 0.579 115.185 114.554 0.088 0.000 2.882 101 T HA 0.688 5.039 4.350 0.000 0.000 0.287 101 T C -0.025 174.710 174.700 0.059 0.000 0.992 101 T CA -0.685 61.450 62.100 0.058 0.000 1.076 101 T CB 1.343 70.237 68.868 0.043 0.000 0.961 101 T HN 0.915 nan 8.240 nan 0.000 0.490 102 V N -0.604 119.338 119.914 0.046 0.000 2.656 102 V HA 0.868 4.988 4.120 0.000 0.000 0.307 102 V C 0.811 176.922 176.094 0.028 0.000 1.051 102 V CA -0.408 61.917 62.300 0.040 0.000 0.893 102 V CB 0.681 32.529 31.823 0.042 0.000 0.999 102 V HN 1.047 nan 8.190 nan 0.000 0.426 103 Q N 2.674 122.488 119.800 0.023 0.000 2.163 103 Q HA 0.189 4.530 4.340 0.000 0.000 0.198 103 Q C 0.644 176.652 176.000 0.013 0.000 0.954 103 Q CA 1.645 57.458 55.803 0.017 0.000 0.851 103 Q CB -0.229 28.517 28.738 0.014 0.000 0.928 103 Q HN 1.191 nan 8.270 nan 0.000 0.459 104 D N -3.642 116.764 120.400 0.011 0.000 2.879 104 D HA 0.486 5.126 4.640 0.000 0.000 0.236 104 D C -0.082 176.219 176.300 0.003 0.000 1.171 104 D CA 0.123 54.126 54.000 0.006 0.000 0.868 104 D CB 1.311 42.112 40.800 0.002 0.000 1.598 104 D HN 0.101 nan 8.370 nan 0.000 0.497 105 E N 1.022 121.221 120.200 -0.002 0.000 2.403 105 E HA 0.116 4.466 4.350 0.000 0.000 0.188 105 E C 1.171 177.756 176.600 -0.025 0.000 1.056 105 E CA 0.262 56.656 56.400 -0.009 0.000 0.892 105 E CB -0.627 29.069 29.700 -0.006 0.000 1.049 105 E HN 0.578 nan 8.360 nan 0.000 0.465 106 T N 0.158 114.698 114.554 -0.023 0.000 2.720 106 T HA -0.223 4.127 4.350 0.000 0.000 0.268 106 T C 2.006 176.677 174.700 -0.049 0.000 1.037 106 T CA 1.552 63.632 62.100 -0.033 0.000 1.144 106 T CB -0.068 68.785 68.868 -0.026 0.000 0.864 106 T HN 0.628 nan 8.240 nan 0.000 0.444 107 Q N 0.093 119.867 119.800 -0.042 0.000 2.046 107 Q HA -0.092 4.248 4.340 0.000 0.000 0.200 107 Q C 2.356 178.300 176.000 -0.092 0.000 0.975 107 Q CA 1.139 56.907 55.803 -0.058 0.000 0.836 107 Q CB -0.248 28.471 28.738 -0.032 0.000 0.896 107 Q HN 0.403 nan 8.270 nan 0.000 0.428 108 L N 1.258 122.438 121.223 -0.072 0.000 2.046 108 L HA -0.163 4.177 4.340 0.000 0.000 0.208 108 L C 2.114 178.889 176.870 -0.158 0.000 1.077 108 L CA 1.851 56.629 54.840 -0.104 0.000 0.747 108 L CB -0.488 41.531 42.059 -0.067 0.000 0.896 108 L HN 0.191 nan 8.230 nan 0.000 0.432 109 E N -0.147 119.981 120.200 -0.119 0.000 2.110 109 E HA -0.256 4.094 4.350 0.000 0.000 0.193 109 E C 2.353 178.877 176.600 -0.126 0.000 0.988 109 E CA 1.023 57.353 56.400 -0.116 0.000 0.804 109 E CB -0.218 29.438 29.700 -0.074 0.000 0.745 109 E HN 0.512 nan 8.360 nan 0.000 0.458 110 R N 0.373 120.798 120.500 -0.125 0.000 2.073 110 R HA -0.103 4.237 4.340 0.000 0.000 0.234 110 R C 2.571 178.760 176.300 -0.185 0.000 1.134 110 R CA 1.129 57.150 56.100 -0.131 0.000 0.952 110 R CB -0.276 29.954 30.300 -0.118 0.000 0.850 110 R HN 0.125 nan 8.270 nan 0.000 0.433 111 L N 0.593 121.656 121.223 -0.267 0.000 2.083 111 L HA -0.181 4.160 4.340 0.000 0.000 0.209 111 L C 2.372 179.043 176.870 -0.333 0.000 1.083 111 L CA 1.022 55.609 54.840 -0.420 0.000 0.752 111 L CB -0.277 41.319 42.059 -0.771 0.000 0.899 111 L HN 0.266 nan 8.230 nan 0.000 0.433 112 L N -0.777 120.290 121.223 -0.261 0.000 2.072 112 L HA -0.180 4.160 4.340 0.000 0.000 0.205 112 L C 2.154 178.947 176.870 -0.130 0.000 1.079 112 L CA 0.923 55.646 54.840 -0.196 0.000 0.752 112 L CB -0.576 41.344 42.059 -0.233 0.000 0.906 112 L HN 0.238 nan 8.230 nan 0.000 0.436 113 D N 0.161 120.489 120.400 -0.120 0.000 2.178 113 D HA -0.175 4.465 4.640 0.000 0.000 0.201 113 D C 1.993 178.244 176.300 -0.081 0.000 0.980 113 D CA 1.099 55.049 54.000 -0.083 0.000 0.842 113 D CB -0.001 40.755 40.800 -0.074 0.000 0.948 113 D HN 0.382 nan 8.370 nan 0.000 0.472 114 E N -0.191 119.944 120.200 -0.109 0.000 2.427 114 E HA 0.145 4.496 4.350 0.000 0.000 0.196 114 E C 0.913 177.457 176.600 -0.092 0.000 1.028 114 E CA 0.521 56.860 56.400 -0.101 0.000 0.864 114 E CB 0.141 29.761 29.700 -0.132 0.000 0.813 114 E HN 0.172 nan 8.360 nan 0.000 0.514 115 A N 0.145 122.905 122.820 -0.099 0.000 2.860 115 A HA -0.315 4.005 4.320 0.000 0.000 0.267 115 A C 1.593 179.120 177.584 -0.094 0.000 1.421 115 A CA 0.920 52.906 52.037 -0.085 0.000 0.831 115 A CB -2.196 16.773 19.000 -0.052 0.000 1.041 115 A HN 0.407 nan 8.150 nan 0.000 0.623 116 A N -1.439 121.298 122.820 -0.140 0.000 1.902 116 A HA 0.305 4.625 4.320 0.000 0.000 0.217 116 A C 0.879 178.493 177.584 0.051 0.000 1.181 116 A CA 1.631 53.595 52.037 -0.122 0.000 0.623 116 A CB -0.212 18.613 19.000 -0.291 0.000 0.818 116 A HN 1.059 nan 8.150 nan 0.000 0.443 117 Y N -0.712 119.476 120.300 -0.187 0.000 2.420 117 Y HA 0.682 5.232 4.550 0.000 0.000 0.334 117 Y C 0.116 175.846 175.900 -0.283 0.000 1.094 117 Y CA -1.816 56.136 58.100 -0.246 0.000 1.126 117 Y CB 1.164 39.514 38.460 -0.184 0.000 1.217 117 Y HN 0.121 nan 8.280 nan 0.000 0.462 118 K N 0.601 120.832 120.400 -0.282 0.000 2.469 118 K HA 0.276 4.596 4.320 0.000 0.000 0.254 118 K C -0.999 175.595 176.600 -0.009 0.000 0.939 118 K CA -1.069 55.059 56.287 -0.266 0.000 0.812 118 K CB 2.782 34.945 32.500 -0.561 0.000 1.301 118 K HN 0.593 nan 8.250 nan 0.000 0.433 119 E N 2.001 122.337 120.200 0.226 0.000 2.376 119 E HA 0.014 4.364 4.350 0.000 0.000 0.266 119 E C -1.020 175.749 176.600 0.281 0.000 1.009 119 E CA -0.422 56.098 56.400 0.200 0.000 0.902 119 E CB 0.561 30.331 29.700 0.117 0.000 0.972 119 E HN 0.240 nan 8.360 nan 0.000 0.439 120 L N 7.178 128.524 121.223 0.204 0.000 2.278 120 L HA 0.318 4.658 4.340 0.000 0.000 0.287 120 L C -0.265 176.611 176.870 0.010 0.000 1.072 120 L CA 0.050 54.998 54.840 0.181 0.000 0.819 120 L CB 0.494 42.623 42.059 0.116 0.000 1.176 120 L HN 0.452 nan 8.230 nan 0.000 0.435 121 I N 0.000 120.575 120.570 0.008 0.000 2.984 121 I HA 0.000 4.170 4.170 0.000 0.000 0.288 121 I CA 0.000 61.286 61.300 -0.023 0.000 1.566 121 I CB 0.000 38.003 38.000 0.005 0.000 1.214 121 I HN 0.000 nan 8.210 nan 0.000 0.494