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 2d30_1_B DATA FIRST_RESID 1 DATA SEQUENCE MNSKQLIQEA IEARKQAYVP YSKFQVGAAL LTQDGKVYRG CNVENASYGL DATA SEQUENCE CNCAERTALF KAVSEGDKEF VAIAIVADTK RPVPPCGACR QVMVELCKQD DATA SEQUENCE TKVYLSNLHG DVQETTVGEL LPGA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.289 176.300 -0.018 0.000 1.140 1 M CA 0.000 55.293 55.300 -0.011 0.000 0.988 1 M CB 0.000 32.589 32.600 -0.019 0.000 1.302 2 N N 0.574 119.248 118.700 -0.044 0.000 2.379 2 N HA 0.525 5.265 4.740 -0.000 0.000 0.260 2 N C 0.678 176.087 175.510 -0.168 0.000 1.254 2 N CA -0.258 52.745 53.050 -0.079 0.000 0.958 2 N CB 0.960 39.401 38.487 -0.075 0.000 1.208 2 N HN 0.864 nan 8.380 nan 0.000 0.532 3 S N -1.050 114.457 115.700 -0.323 0.000 2.423 3 S HA -0.203 4.267 4.470 -0.000 0.000 0.231 3 S C 1.594 175.931 174.600 -0.438 0.000 1.014 3 S CA 0.617 58.394 58.200 -0.705 0.000 0.965 3 S CB -0.398 61.989 63.200 -1.356 0.000 0.785 3 S HN 0.618 nan 8.310 nan 0.000 0.495 4 K N 1.337 121.581 120.400 -0.259 0.000 2.103 4 K HA -0.044 4.276 4.320 -0.000 0.000 0.204 4 K C 2.168 178.695 176.600 -0.121 0.000 1.052 4 K CA 1.367 57.556 56.287 -0.163 0.000 0.945 4 K CB -0.297 32.136 32.500 -0.111 0.000 0.722 4 K HN 0.672 nan 8.250 nan 0.000 0.443 5 Q N 0.232 119.966 119.800 -0.110 0.000 2.096 5 Q HA -0.105 4.235 4.340 -0.000 0.000 0.197 5 Q C 2.173 178.130 176.000 -0.072 0.000 0.964 5 Q CA 0.710 56.467 55.803 -0.077 0.000 0.838 5 Q CB -0.160 28.542 28.738 -0.060 0.000 0.906 5 Q HN 0.115 nan 8.270 nan 0.000 0.444 6 L N 1.119 122.291 121.223 -0.085 0.000 2.083 6 L HA -0.132 4.208 4.340 -0.000 0.000 0.209 6 L C 2.052 178.894 176.870 -0.047 0.000 1.083 6 L CA 1.392 56.201 54.840 -0.052 0.000 0.752 6 L CB -0.234 41.810 42.059 -0.024 0.000 0.899 6 L HN 0.167 nan 8.230 nan 0.000 0.433 7 I N -1.243 119.279 120.570 -0.081 0.000 2.226 7 I HA -0.311 3.859 4.170 -0.000 0.000 0.245 7 I C 2.494 178.581 176.117 -0.051 0.000 1.100 7 I CA 1.116 62.381 61.300 -0.058 0.000 1.374 7 I CB -0.182 37.770 38.000 -0.080 0.000 1.057 7 I HN 0.348 nan 8.210 nan 0.000 0.413 8 Q N 1.002 120.768 119.800 -0.056 0.000 2.096 8 Q HA -0.233 4.107 4.340 -0.000 0.000 0.204 8 Q C 2.036 178.011 176.000 -0.041 0.000 0.982 8 Q CA 1.678 57.453 55.803 -0.048 0.000 0.850 8 Q CB -0.108 28.602 28.738 -0.046 0.000 0.901 8 Q HN 0.371 nan 8.270 nan 0.000 0.422 9 E N -0.225 119.952 120.200 -0.039 0.000 2.097 9 E HA -0.218 4.132 4.350 -0.000 0.000 0.196 9 E C 1.803 178.385 176.600 -0.030 0.000 1.000 9 E CA 1.319 57.699 56.400 -0.033 0.000 0.804 9 E CB -0.383 29.299 29.700 -0.030 0.000 0.740 9 E HN 0.495 nan 8.360 nan 0.000 0.454 10 A N 0.887 123.690 122.820 -0.029 0.000 2.015 10 A HA -0.084 4.236 4.320 -0.000 0.000 0.219 10 A C 2.254 179.812 177.584 -0.043 0.000 1.163 10 A CA 0.693 52.712 52.037 -0.030 0.000 0.646 10 A CB -0.460 18.527 19.000 -0.021 0.000 0.806 10 A HN 0.140 nan 8.150 nan 0.000 0.448 11 I N -0.365 120.177 120.570 -0.047 0.000 2.353 11 I HA -0.169 4.001 4.170 -0.000 0.000 0.248 11 I C 2.317 178.403 176.117 -0.051 0.000 1.119 11 I CA 0.983 62.249 61.300 -0.057 0.000 1.417 11 I CB -0.167 37.798 38.000 -0.058 0.000 1.078 11 I HN 0.277 nan 8.210 nan 0.000 0.421 12 E N 0.991 121.167 120.200 -0.041 0.000 2.047 12 E HA -0.156 4.194 4.350 -0.000 0.000 0.191 12 E C 2.363 178.945 176.600 -0.030 0.000 0.987 12 E CA 1.362 57.741 56.400 -0.034 0.000 0.799 12 E CB -0.456 29.226 29.700 -0.029 0.000 0.752 12 E HN 0.452 nan 8.360 nan 0.000 0.449 13 A N 1.881 124.685 122.820 -0.027 0.000 1.917 13 A HA -0.252 4.068 4.320 -0.000 0.000 0.219 13 A C 2.249 179.817 177.584 -0.026 0.000 1.182 13 A CA 2.032 54.056 52.037 -0.021 0.000 0.633 13 A CB -0.637 18.352 19.000 -0.018 0.000 0.819 13 A HN 0.195 nan 8.150 nan 0.000 0.448 14 R N 0.178 120.652 120.500 -0.043 0.000 2.120 14 R HA -0.136 4.204 4.340 -0.000 0.000 0.234 14 R C 1.778 178.043 176.300 -0.058 0.000 1.123 14 R CA 1.737 57.800 56.100 -0.062 0.000 0.975 14 R CB -0.260 29.986 30.300 -0.091 0.000 0.866 14 R HN 0.537 nan 8.270 nan 0.000 0.446 15 K N -0.238 120.133 120.400 -0.048 0.000 2.360 15 K HA -0.172 4.148 4.320 -0.000 0.000 0.201 15 K C 1.676 178.264 176.600 -0.020 0.000 1.046 15 K CA 1.034 57.297 56.287 -0.039 0.000 0.945 15 K CB 0.040 32.521 32.500 -0.032 0.000 0.750 15 K HN 0.153 nan 8.250 nan 0.000 0.464 16 Q N 0.232 120.026 119.800 -0.009 0.000 2.356 16 Q HA 0.194 4.534 4.340 -0.000 0.000 0.205 16 Q C -0.274 175.749 176.000 0.038 0.000 0.901 16 Q CA -0.107 55.704 55.803 0.014 0.000 0.938 16 Q CB 0.555 29.302 28.738 0.014 0.000 1.081 16 Q HN 0.274 nan 8.270 nan 0.000 0.517 17 A N 0.468 123.300 122.820 0.019 0.000 2.565 17 A HA -0.034 4.286 4.320 -0.000 0.000 0.237 17 A C -0.841 176.795 177.584 0.086 0.000 1.053 17 A CA 0.241 52.301 52.037 0.038 0.000 0.755 17 A CB -0.191 18.798 19.000 -0.019 0.000 0.980 17 A HN 0.402 nan 8.150 nan 0.000 0.506 18 Y N 3.298 123.598 120.300 0.001 0.000 2.593 18 Y HA 0.451 5.001 4.550 0.000 0.000 0.331 18 Y C 0.091 176.007 175.900 0.026 0.000 0.986 18 Y CA -0.562 57.544 58.100 0.010 0.000 1.262 18 Y CB 1.165 39.641 38.460 0.027 0.000 1.098 18 Y HN 0.741 nan 8.280 nan 0.000 0.506 19 V N 4.996 124.681 119.914 -0.383 0.000 2.570 19 V HA 0.380 4.500 4.120 -0.000 0.000 0.271 19 V C -2.758 173.137 176.094 -0.333 0.000 1.005 19 V CA -1.298 60.850 62.300 -0.253 0.000 1.111 19 V CB 0.840 32.612 31.823 -0.085 0.000 1.259 19 V HN 0.511 nan 8.190 nan 0.000 0.571 20 P HA 0.065 nan 4.420 nan 0.000 0.229 20 P C 0.817 177.776 177.300 -0.569 0.000 1.160 20 P CA 1.186 63.916 63.100 -0.617 0.000 0.777 20 P CB 0.077 31.270 31.700 -0.846 0.000 0.814 21 Y N -0.188 120.045 120.300 -0.111 0.000 2.389 21 Y HA 0.001 4.551 4.550 -0.000 0.000 0.292 21 Y C 2.648 178.497 175.900 -0.085 0.000 1.117 21 Y CA 1.292 59.357 58.100 -0.058 0.000 1.195 21 Y CB -0.694 37.729 38.460 -0.061 0.000 1.076 21 Y HN 0.022 nan 8.280 nan 0.000 0.548 22 S N -0.661 115.050 115.700 0.018 0.000 2.497 22 S HA 0.091 4.561 4.470 -0.000 0.000 0.218 22 S C 0.882 175.511 174.600 0.048 0.000 1.023 22 S CA 0.197 58.404 58.200 0.011 0.000 0.913 22 S CB -0.057 63.144 63.200 0.002 0.000 0.800 22 S HN 0.293 nan 8.310 nan 0.000 0.505 23 K N -0.284 120.118 120.400 0.003 0.000 3.193 23 K HA -0.187 4.133 4.320 -0.000 0.000 0.294 23 K C -0.623 176.019 176.600 0.071 0.000 1.185 23 K CA 0.970 57.255 56.287 -0.004 0.000 0.866 23 K CB -2.263 30.232 32.500 -0.009 0.000 1.227 23 K HN 0.545 nan 8.250 nan 0.000 0.467 24 F N 2.700 122.612 119.950 -0.064 0.000 2.313 24 F HA 0.201 4.728 4.527 0.001 0.000 0.369 24 F C 0.226 175.999 175.800 -0.046 0.000 1.109 24 F CA -0.498 57.473 58.000 -0.049 0.000 1.132 24 F CB 0.608 39.581 39.000 -0.045 0.000 1.291 24 F HN -0.057 nan 8.300 nan 0.000 0.496 25 Q N 4.896 124.447 119.800 -0.415 0.000 2.295 25 Q HA 0.444 4.784 4.340 -0.000 0.000 0.259 25 Q C -0.838 174.926 176.000 -0.393 0.000 0.976 25 Q CA -0.486 55.134 55.803 -0.305 0.000 0.923 25 Q CB 1.857 30.461 28.738 -0.223 0.000 1.185 25 Q HN 0.410 nan 8.270 nan 0.000 0.410 26 V N 1.469 121.261 119.914 -0.204 0.000 2.667 26 V HA 0.806 4.926 4.120 -0.000 0.000 0.308 26 V C 0.345 176.389 176.094 -0.084 0.000 1.048 26 V CA -0.761 61.455 62.300 -0.140 0.000 0.928 26 V CB 1.980 33.781 31.823 -0.038 0.000 1.004 26 V HN 0.868 nan 8.190 nan 0.000 0.444 27 G N 1.280 110.036 108.800 -0.074 0.000 2.563 27 G HA2 0.861 4.821 3.960 -0.000 0.000 0.302 27 G HA3 0.861 4.821 3.960 -0.000 0.000 0.302 27 G C -1.133 173.744 174.900 -0.039 0.000 1.301 27 G CA -0.211 44.858 45.100 -0.051 0.000 0.965 27 G HN 1.171 nan 8.290 nan 0.000 0.480 28 A N -0.527 122.274 122.820 -0.032 0.000 2.566 28 A HA 1.016 5.335 4.320 -0.000 0.000 0.292 28 A C -0.689 176.883 177.584 -0.020 0.000 1.112 28 A CA -0.216 51.804 52.037 -0.028 0.000 0.707 28 A CB 1.825 20.798 19.000 -0.045 0.000 1.302 28 A HN 2.323 nan 8.150 nan 0.000 0.409 29 A N 0.407 123.220 122.820 -0.011 0.000 2.437 29 A HA 0.645 4.965 4.320 -0.000 0.000 0.293 29 A C -1.626 175.961 177.584 0.005 0.000 1.038 29 A CA -0.291 51.746 52.037 -0.000 0.000 0.708 29 A CB 1.071 20.071 19.000 -0.001 0.000 1.251 29 A HN 1.752 nan 8.150 nan 0.000 0.409 30 L N 2.611 123.839 121.223 0.009 0.000 2.322 30 L HA 0.824 5.164 4.340 -0.000 0.000 0.281 30 L C -1.229 175.681 176.870 0.067 0.000 1.014 30 L CA -0.713 54.120 54.840 -0.012 0.000 0.815 30 L CB 1.582 43.557 42.059 -0.139 0.000 1.247 30 L HN 0.693 nan 8.230 nan 0.000 0.421 31 L N 4.548 125.826 121.223 0.093 0.000 2.313 31 L HA 0.655 4.995 4.340 -0.000 0.000 0.283 31 L C 0.134 177.140 176.870 0.226 0.000 1.013 31 L CA 0.068 54.983 54.840 0.124 0.000 0.816 31 L CB 1.721 43.840 42.059 0.099 0.000 1.236 31 L HN 0.851 nan 8.230 nan 0.000 0.419 32 T N 0.660 115.367 114.554 0.254 0.000 2.849 32 T HA 0.206 4.556 4.350 -0.000 0.000 0.284 32 T C 0.789 175.585 174.700 0.160 0.000 1.004 32 T CA -0.184 62.098 62.100 0.303 0.000 1.021 32 T CB 1.051 70.099 68.868 0.301 0.000 1.013 32 T HN 0.677 nan 8.240 nan 0.000 0.527 33 Q N 0.126 119.992 119.800 0.110 0.000 2.234 33 Q HA -0.147 4.192 4.340 -0.000 0.000 0.206 33 Q C 1.146 177.176 176.000 0.050 0.000 0.980 33 Q CA 1.881 57.721 55.803 0.061 0.000 0.869 33 Q CB -0.443 28.310 28.738 0.025 0.000 0.912 33 Q HN 0.755 nan 8.270 nan 0.000 0.436 34 D N -1.660 118.774 120.400 0.056 0.000 2.349 34 D HA 0.156 4.796 4.640 -0.000 0.000 0.224 34 D C 0.806 177.126 176.300 0.033 0.000 1.029 34 D CA 0.932 54.956 54.000 0.040 0.000 0.879 34 D CB 0.326 41.151 40.800 0.041 0.000 0.906 34 D HN 0.432 nan 8.370 nan 0.000 0.528 35 G N 0.924 109.749 108.800 0.042 0.000 2.175 35 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.244 35 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.244 35 G C 0.445 175.340 174.900 -0.008 0.000 0.982 35 G CA 0.025 45.138 45.100 0.021 0.000 0.641 35 G HN 0.382 nan 8.290 nan 0.000 0.527 36 K N 0.565 120.953 120.400 -0.019 0.000 2.218 36 K HA 0.571 4.891 4.320 -0.000 0.000 0.276 36 K C 0.085 176.580 176.600 -0.175 0.000 1.022 36 K CA -0.442 55.770 56.287 -0.125 0.000 0.946 36 K CB 0.959 33.355 32.500 -0.173 0.000 1.000 36 K HN 0.028 nan 8.250 nan 0.000 0.468 37 V N 4.886 124.643 119.914 -0.262 0.000 2.435 37 V HA 0.277 4.397 4.120 -0.000 0.000 0.290 37 V C -1.131 174.729 176.094 -0.391 0.000 1.030 37 V CA -0.721 61.457 62.300 -0.204 0.000 0.881 37 V CB 0.963 32.725 31.823 -0.102 0.000 0.983 37 V HN 0.637 nan 8.190 nan 0.000 0.445 38 Y N 3.672 123.961 120.300 -0.017 0.000 2.328 38 Y HA 0.559 5.109 4.550 -0.000 0.000 0.337 38 Y C 0.684 176.555 175.900 -0.049 0.000 0.966 38 Y CA -0.628 57.453 58.100 -0.032 0.000 1.136 38 Y CB 1.249 39.679 38.460 -0.049 0.000 1.170 38 Y HN 0.451 nan 8.280 nan 0.000 0.470 39 R N 1.820 122.376 120.500 0.095 0.000 2.410 39 R HA 0.698 5.038 4.340 -0.000 0.000 0.288 39 R C -0.037 176.285 176.300 0.038 0.000 1.051 39 R CA -0.586 55.538 56.100 0.040 0.000 1.021 39 R CB 1.209 31.519 30.300 0.017 0.000 1.032 39 R HN 0.912 nan 8.270 nan 0.000 0.481 40 G N 0.765 109.568 108.800 0.004 0.000 2.696 40 G HA2 0.534 4.494 3.960 -0.000 0.000 0.295 40 G HA3 0.534 4.494 3.960 -0.000 0.000 0.295 40 G C -1.017 173.875 174.900 -0.014 0.000 1.398 40 G CA -0.552 44.542 45.100 -0.009 0.000 0.920 40 G HN 0.824 nan 8.290 nan 0.000 0.492 41 C N 0.456 119.754 119.300 -0.003 0.000 3.154 41 C HA 0.860 5.320 4.460 -0.000 0.000 0.312 41 C C -0.136 174.865 174.990 0.018 0.000 1.349 41 C CA -1.499 57.520 59.018 0.001 0.000 1.518 41 C CB 1.437 29.183 27.740 0.011 0.000 1.934 41 C HN 0.901 nan 8.230 nan 0.000 0.462 42 N N 0.348 119.062 118.700 0.024 0.000 2.525 42 N HA 0.496 5.236 4.740 -0.000 0.000 0.271 42 N C -1.029 174.541 175.510 0.100 0.000 1.194 42 N CA -0.322 52.758 53.050 0.051 0.000 0.964 42 N CB 0.961 39.479 38.487 0.051 0.000 1.126 42 N HN 0.731 nan 8.380 nan 0.000 0.452 43 V N 0.759 120.751 119.914 0.131 0.000 2.488 43 V HA 0.247 4.367 4.120 -0.000 0.000 0.293 43 V C -0.014 176.229 176.094 0.249 0.000 1.027 43 V CA -0.750 61.687 62.300 0.229 0.000 0.862 43 V CB 1.009 32.931 31.823 0.166 0.000 1.008 43 V HN 0.678 nan 8.190 nan 0.000 0.428 44 E N 3.206 123.610 120.200 0.340 0.000 2.312 44 E HA 0.440 4.790 4.350 -0.000 0.000 0.259 44 E C -0.503 176.310 176.600 0.354 0.000 1.122 44 E CA -0.611 55.954 56.400 0.275 0.000 0.922 44 E CB 1.248 31.098 29.700 0.251 0.000 1.109 44 E HN 0.595 nan 8.360 nan 0.000 0.442 45 N N -0.682 118.125 118.700 0.178 0.000 2.242 45 N HA 0.218 4.958 4.740 -0.000 0.000 0.292 45 N C -0.240 175.105 175.510 -0.276 0.000 1.125 45 N CA -0.131 52.979 53.050 0.100 0.000 0.783 45 N CB 1.893 40.427 38.487 0.079 0.000 1.558 45 N HN 0.473 nan 8.380 nan 0.000 0.472 46 A N 1.561 124.146 122.820 -0.393 0.000 2.019 46 A HA -0.070 4.250 4.320 -0.000 0.000 0.219 46 A C 1.057 178.480 177.584 -0.268 0.000 1.164 46 A CA 1.166 52.816 52.037 -0.645 0.000 0.644 46 A CB -0.200 18.714 19.000 -0.143 0.000 0.805 46 A HN 0.451 nan 8.150 nan 0.000 0.449 47 S N -0.309 115.323 115.700 -0.113 0.000 2.473 47 S HA 0.373 4.843 4.470 -0.000 0.000 0.312 47 S C 0.739 175.375 174.600 0.060 0.000 1.087 47 S CA -0.697 57.466 58.200 -0.061 0.000 1.077 47 S CB -0.420 62.760 63.200 -0.033 0.000 1.065 47 S HN 0.360 nan 8.310 nan 0.000 0.510 48 Y N 3.389 123.608 120.300 -0.135 0.000 2.207 48 Y HA -0.066 4.483 4.550 -0.001 0.000 0.287 48 Y C 2.542 178.414 175.900 -0.046 0.000 1.156 48 Y CA 1.120 59.158 58.100 -0.103 0.000 1.182 48 Y CB -1.231 37.180 38.460 -0.082 0.000 0.979 48 Y HN 0.724 nan 8.280 nan 0.000 0.521 49 G N -0.494 108.385 108.800 0.130 0.000 2.527 49 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.219 49 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.219 49 G C 1.417 176.354 174.900 0.060 0.000 1.117 49 G CA 0.661 45.805 45.100 0.074 0.000 0.759 49 G HN 0.431 nan 8.290 nan 0.000 0.556 50 L N 0.286 121.547 121.223 0.063 0.000 2.667 50 L HA 0.255 4.595 4.340 -0.000 0.000 0.232 50 L C 0.661 177.575 176.870 0.072 0.000 1.138 50 L CA -0.839 54.037 54.840 0.060 0.000 0.921 50 L CB 0.230 42.319 42.059 0.051 0.000 1.180 50 L HN 0.016 nan 8.230 nan 0.000 0.487 51 C N 1.172 120.513 119.300 0.068 0.000 2.642 51 C HA 0.080 4.540 4.460 -0.000 0.000 0.420 51 C C 0.839 175.872 174.990 0.072 0.000 1.349 51 C CA -0.197 58.862 59.018 0.068 0.000 1.821 51 C CB -0.648 27.105 27.740 0.022 0.000 2.637 51 C HN 0.398 nan 8.230 nan 0.000 0.605 52 N N 0.968 119.719 118.700 0.085 0.000 2.342 52 N HA 0.480 5.220 4.740 -0.000 0.000 0.293 52 N C -0.827 174.716 175.510 0.055 0.000 1.026 52 N CA -0.411 52.687 53.050 0.080 0.000 0.857 52 N CB 0.769 39.321 38.487 0.107 0.000 1.256 52 N HN 0.733 nan 8.380 nan 0.000 0.484 53 C N 2.219 121.534 119.300 0.024 0.000 2.534 53 C HA 0.463 4.923 4.460 -0.000 0.000 0.385 53 C C 2.193 177.163 174.990 -0.032 0.000 1.264 53 C CA -0.380 58.639 59.018 0.001 0.000 2.342 53 C CB 0.167 27.898 27.740 -0.015 0.000 2.564 53 C HN 0.934 nan 8.230 nan 0.000 0.603 54 A N 1.708 124.514 122.820 -0.024 0.000 1.958 54 A HA -0.210 4.110 4.320 -0.000 0.000 0.221 54 A C 1.890 179.420 177.584 -0.090 0.000 1.178 54 A CA 2.189 54.201 52.037 -0.043 0.000 0.642 54 A CB -0.475 18.505 19.000 -0.033 0.000 0.816 54 A HN 0.948 nan 8.150 nan 0.000 0.453 55 E N -0.511 119.625 120.200 -0.106 0.000 2.072 55 E HA -0.113 4.237 4.350 -0.000 0.000 0.191 55 E C 2.278 178.720 176.600 -0.263 0.000 0.985 55 E CA 1.258 57.568 56.400 -0.149 0.000 0.801 55 E CB -0.206 29.423 29.700 -0.119 0.000 0.750 55 E HN 0.584 nan 8.360 nan 0.000 0.452 56 R N 0.078 120.384 120.500 -0.324 0.000 2.075 56 R HA -0.048 4.292 4.340 -0.000 0.000 0.232 56 R C 2.336 178.198 176.300 -0.731 0.000 1.126 56 R CA 1.637 57.329 56.100 -0.680 0.000 0.963 56 R CB -0.486 29.474 30.300 -0.566 0.000 0.858 56 R HN 0.174 nan 8.270 nan 0.000 0.435 57 T N 1.150 115.530 114.554 -0.290 0.000 2.607 57 T HA -0.226 4.124 4.350 -0.000 0.000 0.267 57 T C 1.970 176.591 174.700 -0.131 0.000 1.049 57 T CA 1.715 63.748 62.100 -0.112 0.000 1.162 57 T CB -0.395 68.457 68.868 -0.027 0.000 0.863 57 T HN 0.398 nan 8.240 nan 0.000 0.424 58 A N 1.036 123.767 122.820 -0.149 0.000 1.892 58 A HA -0.068 4.252 4.320 -0.000 0.000 0.218 58 A C 2.366 179.812 177.584 -0.230 0.000 1.188 58 A CA 1.512 53.473 52.037 -0.127 0.000 0.631 58 A CB -0.972 17.961 19.000 -0.112 0.000 0.822 58 A HN 0.483 nan 8.150 nan 0.000 0.447 59 L N -1.887 119.131 121.223 -0.341 0.000 2.056 59 L HA -0.142 4.198 4.340 -0.000 0.000 0.207 59 L C 2.561 179.338 176.870 -0.155 0.000 1.078 59 L CA 1.384 55.999 54.840 -0.374 0.000 0.749 59 L CB -0.517 41.302 42.059 -0.399 0.000 0.901 59 L HN 0.486 nan 8.230 nan 0.000 0.433 60 F N -0.005 119.879 119.950 -0.109 0.000 2.186 60 F HA -0.227 4.300 4.527 -0.000 0.000 0.299 60 F C 2.720 178.456 175.800 -0.107 0.000 1.090 60 F CA 0.783 58.737 58.000 -0.076 0.000 1.307 60 F CB -0.183 38.791 39.000 -0.045 0.000 1.019 60 F HN 0.038 nan 8.300 nan 0.000 0.489 61 K N 1.217 121.633 120.400 0.027 0.000 2.057 61 K HA -0.181 4.139 4.320 -0.000 0.000 0.207 61 K C 2.209 178.613 176.600 -0.326 0.000 1.049 61 K CA 1.231 57.475 56.287 -0.073 0.000 0.931 61 K CB -0.263 32.228 32.500 -0.015 0.000 0.714 61 K HN 0.197 nan 8.250 nan 0.000 0.440 62 A N 0.895 123.362 122.820 -0.589 0.000 1.877 62 A HA -0.106 4.213 4.320 -0.000 0.000 0.216 62 A C 2.272 179.718 177.584 -0.231 0.000 1.186 62 A CA 1.672 53.172 52.037 -0.896 0.000 0.620 62 A CB -0.754 17.822 19.000 -0.707 0.000 0.822 62 A HN 0.168 nan 8.150 nan 0.000 0.443 63 V N 1.094 121.000 119.914 -0.013 0.000 2.282 63 V HA -0.290 3.829 4.120 -0.000 0.000 0.249 63 V C 2.992 179.094 176.094 0.014 0.000 1.057 63 V CA 2.543 64.884 62.300 0.069 0.000 1.032 63 V CB -1.133 30.767 31.823 0.129 0.000 0.645 63 V HN 0.840 nan 8.190 nan 0.000 0.447 64 S N -0.059 115.638 115.700 -0.004 0.000 2.465 64 S HA -0.196 4.274 4.470 -0.000 0.000 0.241 64 S C 1.521 176.123 174.600 0.003 0.000 1.000 64 S CA 1.477 59.675 58.200 -0.002 0.000 0.964 64 S CB -0.354 62.848 63.200 0.004 0.000 0.763 64 S HN 0.716 nan 8.310 nan 0.000 0.512 65 E N 0.436 120.631 120.200 -0.009 0.000 2.481 65 E HA 0.254 4.603 4.350 -0.000 0.000 0.198 65 E C 1.304 177.937 176.600 0.055 0.000 1.027 65 E CA 0.501 56.928 56.400 0.044 0.000 0.900 65 E CB 0.176 29.945 29.700 0.115 0.000 0.993 65 E HN 0.701 nan 8.360 nan 0.000 0.482 66 G N 1.921 110.741 108.800 0.033 0.000 2.141 66 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.242 66 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.242 66 G C -0.253 174.673 174.900 0.043 0.000 0.982 66 G CA -0.065 45.055 45.100 0.035 0.000 0.662 66 G HN 0.170 nan 8.290 nan 0.000 0.527 67 D N 0.082 120.525 120.400 0.072 0.000 2.249 67 D HA 0.490 5.129 4.640 -0.000 0.000 0.246 67 D C 1.060 177.364 176.300 0.007 0.000 1.114 67 D CA 0.042 54.104 54.000 0.103 0.000 0.854 67 D CB 1.212 42.185 40.800 0.289 0.000 1.132 67 D HN 0.319 nan 8.370 nan 0.000 0.461 68 K N 1.012 121.262 120.400 -0.249 0.000 2.481 68 K HA 0.091 4.411 4.320 -0.000 0.000 0.210 68 K C -0.410 175.608 176.600 -0.970 0.000 1.161 68 K CA -0.024 55.936 56.287 -0.545 0.000 1.023 68 K CB 1.037 33.395 32.500 -0.236 0.000 0.971 68 K HN 0.282 nan 8.250 nan 0.000 0.577 69 E N 0.831 120.577 120.200 -0.758 0.000 2.102 69 E HA 0.283 4.633 4.350 -0.000 0.000 0.263 69 E C -1.155 175.210 176.600 -0.392 0.000 0.894 69 E CA -0.400 55.693 56.400 -0.512 0.000 0.746 69 E CB 0.872 30.453 29.700 -0.197 0.000 1.129 69 E HN -0.005 nan 8.360 nan 0.000 0.416 70 F N 1.725 121.698 119.950 0.038 0.000 2.458 70 F HA 0.217 4.744 4.527 -0.000 0.000 0.336 70 F C 1.345 177.165 175.800 0.033 0.000 1.114 70 F CA -1.106 56.920 58.000 0.045 0.000 0.987 70 F CB 1.310 40.333 39.000 0.038 0.000 1.130 70 F HN 0.308 nan 8.300 nan 0.000 0.458 71 V N 0.167 120.218 119.914 0.227 0.000 2.795 71 V HA 0.660 4.780 4.120 -0.000 0.000 0.243 71 V C 0.574 176.737 176.094 0.114 0.000 1.069 71 V CA 0.761 63.142 62.300 0.135 0.000 1.089 71 V CB 0.031 31.918 31.823 0.107 0.000 0.756 71 V HN 0.771 nan 8.190 nan 0.000 0.471 72 A N -0.581 122.317 122.820 0.129 0.000 2.610 72 A HA 0.832 5.152 4.320 -0.000 0.000 0.291 72 A C -1.488 176.142 177.584 0.077 0.000 1.086 72 A CA -0.315 51.776 52.037 0.092 0.000 0.677 72 A CB 1.875 20.973 19.000 0.164 0.000 1.278 72 A HN 0.549 nan 8.150 nan 0.000 0.414 73 I N -0.084 120.514 120.570 0.048 0.000 2.722 73 I HA 0.722 4.892 4.170 -0.000 0.000 0.295 73 I C -0.404 175.772 176.117 0.098 0.000 1.161 73 I CA -0.706 60.616 61.300 0.037 0.000 1.032 73 I CB 1.955 39.932 38.000 -0.038 0.000 1.244 73 I HN 1.093 nan 8.210 nan 0.000 0.421 74 A N 7.790 130.675 122.820 0.109 0.000 2.350 74 A HA 0.892 5.212 4.320 -0.000 0.000 0.324 74 A C -1.178 176.436 177.584 0.049 0.000 1.118 74 A CA -0.529 51.587 52.037 0.132 0.000 0.783 74 A CB 1.163 20.236 19.000 0.122 0.000 1.236 74 A HN 0.614 nan 8.150 nan 0.000 0.457 75 I N 1.542 122.139 120.570 0.044 0.000 2.569 75 I HA 0.510 4.680 4.170 -0.000 0.000 0.290 75 I C -1.126 174.994 176.117 0.005 0.000 1.088 75 I CA -0.835 60.471 61.300 0.011 0.000 1.047 75 I CB 2.365 40.369 38.000 0.006 0.000 1.237 75 I HN 0.322 nan 8.210 nan 0.000 0.421 76 V N 4.325 124.226 119.914 -0.021 0.000 2.686 76 V HA 0.917 5.037 4.120 -0.000 0.000 0.306 76 V C -0.393 175.652 176.094 -0.082 0.000 1.065 76 V CA -0.399 61.874 62.300 -0.045 0.000 0.894 76 V CB 1.762 33.550 31.823 -0.058 0.000 1.004 76 V HN 0.890 nan 8.190 nan 0.000 0.424 77 A N 2.356 125.123 122.820 -0.089 0.000 2.594 77 A HA 0.717 5.037 4.320 -0.000 0.000 0.291 77 A C -0.979 176.514 177.584 -0.151 0.000 1.105 77 A CA -0.494 51.435 52.037 -0.180 0.000 0.694 77 A CB 1.745 20.684 19.000 -0.102 0.000 1.291 77 A HN 0.688 nan 8.150 nan 0.000 0.410 78 D N 2.014 122.276 120.400 -0.229 0.000 2.688 78 D HA 0.315 4.955 4.640 -0.000 0.000 0.228 78 D C 0.459 176.790 176.300 0.052 0.000 1.116 78 D CA 0.560 54.479 54.000 -0.135 0.000 1.023 78 D CB -0.377 40.329 40.800 -0.156 0.000 1.100 78 D HN 0.623 nan 8.370 nan 0.000 0.487 79 T N -2.066 112.543 114.554 0.092 0.000 2.952 79 T HA 0.371 4.721 4.350 -0.000 0.000 0.286 79 T C 1.380 176.154 174.700 0.124 0.000 1.024 79 T CA -0.804 61.389 62.100 0.154 0.000 1.029 79 T CB 2.147 71.110 68.868 0.159 0.000 1.094 79 T HN -0.084 nan 8.240 nan 0.000 0.515 80 K N 0.208 120.678 120.400 0.117 0.000 1.985 80 K HA 0.030 4.350 4.320 -0.000 0.000 0.210 80 K C 1.049 177.706 176.600 0.095 0.000 1.047 80 K CA 1.242 57.595 56.287 0.110 0.000 0.932 80 K CB -0.007 32.537 32.500 0.072 0.000 0.716 80 K HN 0.454 nan 8.250 nan 0.000 0.439 81 R N 0.417 120.959 120.500 0.071 0.000 2.758 81 R HA 0.303 4.643 4.340 -0.000 0.000 0.265 81 R C -2.628 173.706 176.300 0.057 0.000 1.016 81 R CA -2.364 53.771 56.100 0.058 0.000 1.040 81 R CB 0.816 31.142 30.300 0.043 0.000 1.152 81 R HN -0.091 nan 8.270 nan 0.000 0.503 82 P HA -0.013 nan 4.420 nan 0.000 0.267 82 P C -0.836 176.491 177.300 0.045 0.000 1.205 82 P CA -0.036 63.092 63.100 0.046 0.000 0.765 82 P CB 0.692 32.418 31.700 0.042 0.000 0.828 83 V N 5.654 125.600 119.914 0.053 0.000 2.547 83 V HA 0.564 4.684 4.120 -0.000 0.000 0.299 83 V C -2.142 173.975 176.094 0.038 0.000 1.040 83 V CA -2.464 59.864 62.300 0.047 0.000 0.913 83 V CB 1.568 33.429 31.823 0.065 0.000 0.992 83 V HN 0.521 nan 8.190 nan 0.000 0.449 84 P HA 0.524 nan 4.420 nan 0.000 0.280 84 P C -2.900 174.408 177.300 0.013 0.000 1.272 84 P CA -2.064 61.044 63.100 0.014 0.000 0.819 84 P CB -0.076 31.628 31.700 0.005 0.000 1.122 85 P HA 0.009 nan 4.420 nan 0.000 0.268 85 P C 0.120 177.421 177.300 0.000 0.000 1.208 85 P CA -0.249 62.851 63.100 0.000 0.000 0.777 85 P CB 0.002 31.694 31.700 -0.014 0.000 0.875 86 C N 0.707 120.008 119.300 0.002 0.000 2.705 86 C HA 0.417 4.877 4.460 -0.000 0.000 0.382 86 C C 2.224 177.213 174.990 -0.001 0.000 1.322 86 C CA 0.448 59.466 59.018 -0.000 0.000 2.290 86 C CB -0.479 27.262 27.740 0.001 0.000 2.650 86 C HN 0.772 nan 8.230 nan 0.000 0.695 87 G N 0.836 109.637 108.800 0.001 0.000 2.432 87 G HA2 0.055 4.015 3.960 -0.000 0.000 0.219 87 G HA3 0.055 4.015 3.960 -0.000 0.000 0.219 87 G C 1.645 176.548 174.900 0.005 0.000 1.135 87 G CA 1.058 46.159 45.100 0.002 0.000 0.767 87 G HN 1.386 nan 8.290 nan 0.000 0.550 88 A N -0.274 122.551 122.820 0.008 0.000 1.969 88 A HA -0.005 4.315 4.320 -0.000 0.000 0.218 88 A C 2.498 180.086 177.584 0.007 0.000 1.169 88 A CA 1.594 53.641 52.037 0.015 0.000 0.635 88 A CB -0.793 18.221 19.000 0.024 0.000 0.810 88 A HN 0.402 nan 8.150 nan 0.000 0.445 89 C N -0.986 118.309 119.300 -0.008 0.000 2.450 89 C HA 0.007 4.467 4.460 -0.000 0.000 0.279 89 C C 2.826 177.799 174.990 -0.029 0.000 1.335 89 C CA 0.700 59.699 59.018 -0.033 0.000 1.749 89 C CB -1.233 26.480 27.740 -0.045 0.000 1.963 89 C HN 0.596 nan 8.230 nan 0.000 0.501 90 R N 0.358 120.849 120.500 -0.015 0.000 2.081 90 R HA -0.184 4.156 4.340 -0.000 0.000 0.235 90 R C 2.238 178.536 176.300 -0.002 0.000 1.131 90 R CA 1.503 57.596 56.100 -0.011 0.000 0.960 90 R CB -0.414 29.882 30.300 -0.007 0.000 0.856 90 R HN 0.430 nan 8.270 nan 0.000 0.436 91 Q N 0.707 120.511 119.800 0.006 0.000 2.124 91 Q HA -0.105 4.234 4.340 -0.000 0.000 0.202 91 Q C 1.938 177.954 176.000 0.027 0.000 0.977 91 Q CA 1.513 57.326 55.803 0.018 0.000 0.850 91 Q CB -0.043 28.708 28.738 0.023 0.000 0.901 91 Q HN 0.142 nan 8.270 nan 0.000 0.429 92 V N -0.038 119.890 119.914 0.023 0.000 2.379 92 V HA -0.229 3.891 4.120 -0.000 0.000 0.245 92 V C 2.235 178.342 176.094 0.021 0.000 1.044 92 V CA 1.808 64.130 62.300 0.037 0.000 1.036 92 V CB -0.509 31.321 31.823 0.011 0.000 0.664 92 V HN 0.414 nan 8.190 nan 0.000 0.453 93 M N -0.517 119.077 119.600 -0.009 0.000 2.108 93 M HA -0.176 4.304 4.480 -0.000 0.000 0.261 93 M C 2.189 178.508 176.300 0.031 0.000 1.066 93 M CA 1.634 56.931 55.300 -0.004 0.000 1.107 93 M CB -0.489 32.097 32.600 -0.025 0.000 1.356 93 M HN 0.231 nan 8.290 nan 0.000 0.406 94 V N 0.095 120.024 119.914 0.026 0.000 2.407 94 V HA -0.253 3.867 4.120 -0.000 0.000 0.248 94 V C 2.222 178.342 176.094 0.043 0.000 1.055 94 V CA 2.157 64.475 62.300 0.030 0.000 1.049 94 V CB -0.693 31.143 31.823 0.021 0.000 0.662 94 V HN 0.461 nan 8.190 nan 0.000 0.455 95 E N 0.354 120.585 120.200 0.052 0.000 2.072 95 E HA -0.156 4.194 4.350 -0.000 0.000 0.191 95 E C 1.900 178.548 176.600 0.080 0.000 0.985 95 E CA 1.578 58.015 56.400 0.062 0.000 0.801 95 E CB -0.157 29.586 29.700 0.073 0.000 0.750 95 E HN 0.589 nan 8.360 nan 0.000 0.452 96 L N -0.721 120.570 121.223 0.113 0.000 2.556 96 L HA 0.265 4.604 4.340 -0.000 0.000 0.226 96 L C 0.237 177.242 176.870 0.224 0.000 1.089 96 L CA -0.283 54.668 54.840 0.184 0.000 0.864 96 L CB 0.563 42.777 42.059 0.258 0.000 1.067 96 L HN 0.123 nan 8.230 nan 0.000 0.477 97 C N -0.446 118.958 119.300 0.172 0.000 2.595 97 C HA 0.436 4.896 4.460 -0.000 0.000 0.338 97 C C 0.375 175.412 174.990 0.077 0.000 1.219 97 C CA -1.407 57.712 59.018 0.168 0.000 1.811 97 C CB 1.831 29.675 27.740 0.174 0.000 2.313 97 C HN 0.166 nan 8.230 nan 0.000 0.499 98 K N 0.930 121.365 120.400 0.058 0.000 2.219 98 K HA 0.125 4.445 4.320 -0.000 0.000 0.258 98 K C 1.124 177.738 176.600 0.023 0.000 1.008 98 K CA -0.284 56.020 56.287 0.029 0.000 0.928 98 K CB 0.468 32.980 32.500 0.019 0.000 0.983 98 K HN 0.532 nan 8.250 nan 0.000 0.484 99 Q N 1.400 121.208 119.800 0.012 0.000 2.170 99 Q HA -0.176 4.164 4.340 -0.000 0.000 0.203 99 Q C 0.942 176.941 176.000 -0.002 0.000 0.976 99 Q CA 1.633 57.439 55.803 0.005 0.000 0.858 99 Q CB -0.071 28.669 28.738 0.003 0.000 0.907 99 Q HN 0.755 nan 8.270 nan 0.000 0.433 100 D N -0.134 120.265 120.400 -0.000 0.000 2.340 100 D HA -0.056 4.584 4.640 -0.000 0.000 0.220 100 D C 0.614 176.908 176.300 -0.011 0.000 1.039 100 D CA 0.142 54.138 54.000 -0.007 0.000 0.866 100 D CB -0.158 40.642 40.800 -0.001 0.000 0.913 100 D HN -0.027 nan 8.370 nan 0.000 0.523 101 T N 0.522 115.076 114.554 -0.000 0.000 2.916 101 T HA 0.098 4.448 4.350 -0.000 0.000 0.303 101 T C 0.049 174.716 174.700 -0.055 0.000 1.025 101 T CA -0.343 61.758 62.100 0.001 0.000 1.142 101 T CB 0.817 69.716 68.868 0.052 0.000 0.947 101 T HN -0.078 nan 8.240 nan 0.000 0.544 102 K N 3.102 123.445 120.400 -0.094 0.000 2.298 102 K HA 0.485 4.805 4.320 -0.000 0.000 0.280 102 K C -0.778 175.627 176.600 -0.325 0.000 1.032 102 K CA -0.613 55.520 56.287 -0.257 0.000 0.958 102 K CB 1.214 33.512 32.500 -0.337 0.000 0.978 102 K HN 0.437 nan 8.250 nan 0.000 0.472 103 V N 4.458 124.133 119.914 -0.399 0.000 2.407 103 V HA 0.243 4.363 4.120 -0.000 0.000 0.291 103 V C -1.270 174.597 176.094 -0.378 0.000 1.018 103 V CA -0.915 61.213 62.300 -0.286 0.000 0.842 103 V CB 0.553 32.292 31.823 -0.139 0.000 0.996 103 V HN 0.590 nan 8.190 nan 0.000 0.426 104 Y N 5.104 125.401 120.300 -0.004 0.000 2.342 104 Y HA 0.614 5.163 4.550 -0.000 0.000 0.338 104 Y C 0.134 176.029 175.900 -0.008 0.000 0.965 104 Y CA -0.666 57.431 58.100 -0.004 0.000 1.159 104 Y CB 1.206 39.663 38.460 -0.005 0.000 1.157 104 Y HN 0.440 nan 8.280 nan 0.000 0.486 105 L N 3.361 124.651 121.223 0.113 0.000 2.307 105 L HA 0.681 5.021 4.340 -0.000 0.000 0.282 105 L C 0.153 177.065 176.870 0.070 0.000 1.051 105 L CA -0.447 54.433 54.840 0.068 0.000 0.804 105 L CB 1.597 43.681 42.059 0.040 0.000 1.197 105 L HN 0.623 nan 8.230 nan 0.000 0.431 106 S N 1.729 117.456 115.700 0.045 0.000 2.607 106 S HA 0.645 5.115 4.470 -0.000 0.000 0.273 106 S C -1.200 173.399 174.600 -0.002 0.000 1.148 106 S CA -0.799 57.416 58.200 0.026 0.000 0.833 106 S CB 2.034 65.246 63.200 0.019 0.000 1.130 106 S HN 0.792 nan 8.310 nan 0.000 0.470 107 N N 1.274 119.963 118.700 -0.018 0.000 2.989 107 N HA 0.446 5.186 4.740 -0.000 0.000 0.338 107 N C 0.270 175.699 175.510 -0.136 0.000 1.369 107 N CA -0.935 52.074 53.050 -0.067 0.000 0.794 107 N CB -0.418 38.049 38.487 -0.035 0.000 1.359 107 N HN 0.529 nan 8.380 nan 0.000 0.609 108 L N -0.908 120.139 121.223 -0.293 0.000 2.591 108 L HA 0.179 4.519 4.340 -0.000 0.000 0.228 108 L C 0.458 177.128 176.870 -0.332 0.000 1.133 108 L CA 0.397 55.033 54.840 -0.341 0.000 0.880 108 L CB -0.406 41.407 42.059 -0.410 0.000 1.033 108 L HN 0.464 nan 8.230 nan 0.000 0.450 109 H N -0.258 118.808 119.070 -0.006 0.000 2.469 109 H HA 0.333 4.889 4.556 -0.000 0.000 0.286 109 H C 1.456 176.783 175.328 -0.002 0.000 1.106 109 H CA 0.400 56.446 56.048 -0.004 0.000 1.055 109 H CB 0.653 30.415 29.762 0.001 0.000 1.618 109 H HN 0.300 nan 8.280 nan 0.000 0.559 110 G N 0.978 109.815 108.800 0.062 0.000 2.199 110 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.254 110 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.254 110 G C -0.084 174.838 174.900 0.036 0.000 0.982 110 G CA 0.132 45.255 45.100 0.038 0.000 0.632 110 G HN 0.373 nan 8.290 nan 0.000 0.529 111 D N 0.191 120.621 120.400 0.051 0.000 2.414 111 D HA 0.500 5.140 4.640 -0.000 0.000 0.242 111 D C 0.336 176.660 176.300 0.039 0.000 1.129 111 D CA 0.427 54.455 54.000 0.046 0.000 0.885 111 D CB 1.692 42.526 40.800 0.057 0.000 1.198 111 D HN 0.390 nan 8.370 nan 0.000 0.437 112 V N 2.197 122.137 119.914 0.044 0.000 2.668 112 V HA 0.334 4.454 4.120 -0.000 0.000 0.304 112 V C -0.594 175.540 176.094 0.067 0.000 1.071 112 V CA -0.909 61.426 62.300 0.059 0.000 0.894 112 V CB 1.850 33.707 31.823 0.057 0.000 1.008 112 V HN 0.434 nan 8.190 nan 0.000 0.425 113 Q N 2.854 122.699 119.800 0.076 0.000 2.309 113 Q HA 0.465 4.805 4.340 -0.000 0.000 0.270 113 Q C -0.820 175.223 176.000 0.071 0.000 1.023 113 Q CA -0.459 55.381 55.803 0.062 0.000 0.758 113 Q CB 2.142 30.903 28.738 0.038 0.000 1.247 113 Q HN 0.879 nan 8.270 nan 0.000 0.455 114 E N 2.807 123.050 120.200 0.070 0.000 2.229 114 E HA 0.308 4.658 4.350 -0.000 0.000 0.283 114 E C -0.940 175.625 176.600 -0.059 0.000 1.030 114 E CA 0.108 56.505 56.400 -0.004 0.000 0.836 114 E CB 1.430 31.169 29.700 0.065 0.000 1.068 114 E HN 0.638 nan 8.360 nan 0.000 0.401 115 T N 1.725 116.206 114.554 -0.122 0.000 2.591 115 T HA 0.539 4.889 4.350 -0.000 0.000 0.274 115 T C -0.895 173.732 174.700 -0.123 0.000 0.945 115 T CA -0.032 62.014 62.100 -0.090 0.000 1.087 115 T CB 1.265 70.101 68.868 -0.054 0.000 1.416 115 T HN 0.583 nan 8.240 nan 0.000 0.514 116 T N -0.961 113.544 114.554 -0.081 0.000 2.901 116 T HA 0.567 4.917 4.350 -0.000 0.000 0.293 116 T C 1.228 175.897 174.700 -0.052 0.000 1.084 116 T CA -0.338 61.717 62.100 -0.075 0.000 1.008 116 T CB 1.104 69.942 68.868 -0.050 0.000 1.170 116 T HN 0.277 nan 8.240 nan 0.000 0.509 117 V N 1.816 121.706 119.914 -0.041 0.000 2.282 117 V HA -0.075 4.045 4.120 -0.000 0.000 0.249 117 V C 2.836 178.921 176.094 -0.015 0.000 1.057 117 V CA 2.738 65.024 62.300 -0.023 0.000 1.032 117 V CB -1.417 30.402 31.823 -0.007 0.000 0.645 117 V HN 1.111 nan 8.190 nan 0.000 0.447 118 G N -0.674 108.119 108.800 -0.012 0.000 2.433 118 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.216 118 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.216 118 G C 1.422 176.317 174.900 -0.009 0.000 1.186 118 G CA 0.850 45.946 45.100 -0.007 0.000 0.779 118 G HN 0.573 nan 8.290 nan 0.000 0.543 119 E N -0.273 119.919 120.200 -0.014 0.000 2.267 119 E HA -0.078 4.272 4.350 -0.000 0.000 0.197 119 E C 2.280 178.872 176.600 -0.013 0.000 0.998 119 E CA 0.189 56.581 56.400 -0.013 0.000 0.830 119 E CB -0.080 29.610 29.700 -0.018 0.000 0.751 119 E HN 0.207 nan 8.360 nan 0.000 0.491 120 L N -0.026 121.188 121.223 -0.015 0.000 2.291 120 L HA 0.014 4.354 4.340 -0.000 0.000 0.214 120 L C 0.525 177.390 176.870 -0.008 0.000 1.120 120 L CA 1.081 55.913 54.840 -0.013 0.000 0.799 120 L CB -0.043 42.006 42.059 -0.018 0.000 0.925 120 L HN 0.089 nan 8.230 nan 0.000 0.446 121 L N 0.567 121.786 121.223 -0.006 0.000 2.480 121 L HA 0.427 4.767 4.340 -0.000 0.000 0.253 121 L C -2.327 174.542 176.870 -0.001 0.000 1.324 121 L CA -1.642 53.197 54.840 -0.002 0.000 0.916 121 L CB 0.815 42.874 42.059 0.000 0.000 1.160 121 L HN -0.149 nan 8.230 nan 0.000 0.503 122 P HA 0.183 nan 4.420 nan 0.000 0.255 122 P C 0.953 178.253 177.300 0.001 0.000 1.161 122 P CA 1.227 64.327 63.100 -0.000 0.000 0.768 122 P CB 0.357 32.057 31.700 -0.000 0.000 0.746 123 G N 2.041 110.842 108.800 0.001 0.000 2.148 123 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.254 123 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.254 123 G C 0.490 175.393 174.900 0.004 0.000 0.981 123 G CA 0.030 45.132 45.100 0.002 0.000 0.670 123 G HN 0.843 nan 8.290 nan 0.000 0.528 124 A N 0.000 122.823 122.820 0.004 0.000 2.254 124 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 124 A CA 0.000 52.041 52.037 0.007 0.000 0.836 124 A CB 0.000 19.004 19.000 0.007 0.000 0.831 124 A HN 0.000 nan 8.150 nan 0.000 0.486