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 1mbx_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLNQELELSL NMAFARAREH RHEFMTVEHL LLALLSNPSA REALEACSVD DATA SEQUENCE LVALRQELEA FIEQTTPVLP ASEEERDTQP TLSFQRVLQR AVFHVQSSGR DATA SEQUENCE NEVTGANVLV AIFSEQESQA AYLLRKHEVS RLDVVNFISH GT 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 0.000 176.302 176.300 0.004 0.000 1.140 1 M CA 0.000 55.302 55.300 0.003 0.000 0.988 1 M CB 0.000 32.601 32.600 0.002 0.000 1.302 2 L N 4.466 125.692 121.223 0.005 0.000 2.410 2 L HA 0.248 4.588 4.340 -0.000 0.000 0.273 2 L C 0.320 177.196 176.870 0.009 0.000 1.144 2 L CA -0.615 54.229 54.840 0.007 0.000 0.863 2 L CB 0.092 42.156 42.059 0.007 0.000 1.140 2 L HN 0.716 nan 8.230 nan 0.000 0.463 3 N N 2.783 121.490 118.700 0.011 0.000 2.371 3 N HA -0.080 4.660 4.740 -0.000 0.000 0.243 3 N C 0.658 176.177 175.510 0.015 0.000 1.287 3 N CA -0.306 52.751 53.050 0.012 0.000 0.911 3 N CB 0.506 39.001 38.487 0.012 0.000 1.142 3 N HN 0.597 nan 8.380 nan 0.000 0.451 4 Q N 0.190 119.998 119.800 0.014 0.000 2.112 4 Q HA -0.245 4.095 4.340 -0.000 0.000 0.206 4 Q C 0.906 176.919 176.000 0.021 0.000 0.987 4 Q CA 1.895 57.708 55.803 0.016 0.000 0.858 4 Q CB -0.125 28.621 28.738 0.014 0.000 0.905 4 Q HN 0.805 nan 8.270 nan 0.000 0.420 5 E N 0.038 120.251 120.200 0.022 0.000 2.150 5 E HA -0.157 4.193 4.350 -0.000 0.000 0.193 5 E C 2.068 178.686 176.600 0.029 0.000 0.985 5 E CA 0.788 57.203 56.400 0.026 0.000 0.814 5 E CB -0.065 29.650 29.700 0.026 0.000 0.752 5 E HN 0.217 nan 8.360 nan 0.000 0.466 6 L N 1.575 122.814 121.223 0.027 0.000 2.027 6 L HA -0.128 4.212 4.340 -0.000 0.000 0.206 6 L C 1.950 178.842 176.870 0.036 0.000 1.074 6 L CA 1.842 56.700 54.840 0.029 0.000 0.745 6 L CB -0.311 41.761 42.059 0.021 0.000 0.898 6 L HN -0.009 nan 8.230 nan 0.000 0.433 7 E N -0.850 119.368 120.200 0.030 0.000 2.110 7 E HA -0.248 4.102 4.350 -0.000 0.000 0.193 7 E C 2.115 178.740 176.600 0.041 0.000 0.988 7 E CA 1.289 57.709 56.400 0.033 0.000 0.804 7 E CB -0.209 29.505 29.700 0.023 0.000 0.745 7 E HN 0.409 nan 8.360 nan 0.000 0.458 8 L N 0.662 121.908 121.223 0.038 0.000 1.994 8 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 8 L C 2.182 179.085 176.870 0.055 0.000 1.071 8 L CA 1.812 56.677 54.840 0.042 0.000 0.745 8 L CB -0.692 41.387 42.059 0.034 0.000 0.892 8 L HN -0.050 nan 8.230 nan 0.000 0.431 9 S N -0.285 115.449 115.700 0.056 0.000 2.365 9 S HA -0.222 4.248 4.470 -0.000 0.000 0.225 9 S C 1.941 176.602 174.600 0.102 0.000 1.039 9 S CA 1.936 60.178 58.200 0.071 0.000 1.033 9 S CB -0.577 62.661 63.200 0.063 0.000 0.887 9 S HN 0.465 nan 8.310 nan 0.000 0.447 10 L N 1.586 122.875 121.223 0.109 0.000 2.027 10 L HA -0.122 4.218 4.340 -0.000 0.000 0.206 10 L C 2.340 179.301 176.870 0.151 0.000 1.074 10 L CA 1.107 56.041 54.840 0.158 0.000 0.745 10 L CB -0.735 41.409 42.059 0.141 0.000 0.898 10 L HN 0.335 nan 8.230 nan 0.000 0.433 11 N N -0.073 118.692 118.700 0.108 0.000 2.223 11 N HA -0.146 4.593 4.740 -0.000 0.000 0.185 11 N C 1.892 177.494 175.510 0.152 0.000 1.016 11 N CA 1.385 54.511 53.050 0.128 0.000 0.863 11 N CB -0.069 38.468 38.487 0.084 0.000 0.983 11 N HN 0.407 nan 8.380 nan 0.000 0.429 12 M N 0.357 120.022 119.600 0.109 0.000 2.254 12 M HA -0.001 4.478 4.480 -0.000 0.000 0.265 12 M C 2.351 178.703 176.300 0.087 0.000 1.066 12 M CA 0.677 56.025 55.300 0.081 0.000 1.123 12 M CB -0.175 32.460 32.600 0.057 0.000 1.388 12 M HN 0.086 nan 8.290 nan 0.000 0.425 13 A N 0.400 123.298 122.820 0.129 0.000 1.877 13 A HA -0.203 4.117 4.320 -0.000 0.000 0.216 13 A C 1.971 179.621 177.584 0.111 0.000 1.186 13 A CA 1.451 53.575 52.037 0.144 0.000 0.620 13 A CB -0.985 18.139 19.000 0.206 0.000 0.822 13 A HN 0.475 nan 8.150 nan 0.000 0.443 14 F N 0.937 120.862 119.950 -0.041 0.000 2.134 14 F HA -0.063 4.464 4.527 -0.000 0.000 0.299 14 F C 2.518 178.267 175.800 -0.085 0.000 1.097 14 F CA 1.044 58.984 58.000 -0.100 0.000 1.264 14 F CB -0.469 38.481 39.000 -0.083 0.000 1.001 14 F HN 0.243 nan 8.300 nan 0.000 0.479 15 A N 0.290 123.093 122.820 -0.028 0.000 1.898 15 A HA -0.147 4.173 4.320 -0.000 0.000 0.216 15 A C 2.364 179.840 177.584 -0.179 0.000 1.181 15 A CA 1.481 53.439 52.037 -0.132 0.000 0.620 15 A CB -0.658 18.328 19.000 -0.024 0.000 0.819 15 A HN 0.408 nan 8.150 nan 0.000 0.442 16 R N -0.584 119.840 120.500 -0.127 0.000 2.081 16 R HA -0.099 4.241 4.340 -0.000 0.000 0.235 16 R C 2.495 178.658 176.300 -0.228 0.000 1.131 16 R CA 1.259 57.251 56.100 -0.179 0.000 0.960 16 R CB -0.437 29.805 30.300 -0.096 0.000 0.856 16 R HN 0.514 nan 8.270 nan 0.000 0.436 17 A N 1.030 123.752 122.820 -0.163 0.000 1.902 17 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 17 A C 2.072 179.510 177.584 -0.244 0.000 1.181 17 A CA 1.221 53.185 52.037 -0.121 0.000 0.623 17 A CB -0.345 18.460 19.000 -0.326 0.000 0.818 17 A HN 0.222 nan 8.150 nan 0.000 0.443 18 R N -0.552 119.717 120.500 -0.384 0.000 2.092 18 R HA -0.087 4.253 4.340 -0.000 0.000 0.231 18 R C 2.018 178.175 176.300 -0.237 0.000 1.119 18 R CA 1.399 57.278 56.100 -0.370 0.000 0.970 18 R CB -0.237 29.772 30.300 -0.485 0.000 0.864 18 R HN 0.663 nan 8.270 nan 0.000 0.440 19 E N -0.543 119.530 120.200 -0.211 0.000 2.204 19 E HA -0.150 4.200 4.350 -0.000 0.000 0.194 19 E C 1.127 177.701 176.600 -0.043 0.000 0.989 19 E CA 0.853 57.174 56.400 -0.130 0.000 0.824 19 E CB 0.049 29.669 29.700 -0.134 0.000 0.756 19 E HN 0.564 nan 8.360 nan 0.000 0.477 20 H N -0.426 118.474 119.070 -0.284 0.000 2.526 20 H HA 0.192 4.748 4.556 -0.000 0.000 0.274 20 H C 0.111 175.152 175.328 -0.479 0.000 0.999 20 H CA -0.516 55.283 56.048 -0.416 0.000 1.157 20 H CB 0.449 29.833 29.762 -0.631 0.000 1.407 20 H HN -0.078 nan 8.280 nan 0.000 0.568 21 R N 0.858 121.228 120.500 -0.216 0.000 3.770 21 R HA -0.160 4.180 4.340 -0.000 0.000 0.305 21 R C -0.913 175.314 176.300 -0.121 0.000 1.184 21 R CA 0.323 56.322 56.100 -0.168 0.000 0.823 21 R CB -2.559 27.668 30.300 -0.123 0.000 1.285 21 R HN 0.515 nan 8.270 nan 0.000 0.499 22 H N 0.861 119.908 119.070 -0.038 0.000 2.848 22 H HA 0.051 4.606 4.556 -0.000 0.000 0.341 22 H C 1.497 176.734 175.328 -0.151 0.000 1.060 22 H CA 0.237 56.264 56.048 -0.035 0.000 1.444 22 H CB 0.735 30.533 29.762 0.060 0.000 1.446 22 H HN 0.209 nan 8.280 nan 0.000 0.583 23 E N 2.064 122.213 120.200 -0.086 0.000 2.204 23 E HA -0.061 4.288 4.350 -0.000 0.000 0.194 23 E C -0.488 175.668 176.600 -0.739 0.000 0.989 23 E CA 0.845 56.954 56.400 -0.486 0.000 0.824 23 E CB 0.339 29.646 29.700 -0.656 0.000 0.756 23 E HN 0.281 nan 8.360 nan 0.000 0.477 24 F N -0.521 119.454 119.950 0.042 0.000 2.588 24 F HA 0.360 4.887 4.527 -0.000 0.000 0.310 24 F C -0.163 175.601 175.800 -0.060 0.000 1.082 24 F CA -0.975 57.028 58.000 0.004 0.000 0.929 24 F CB 1.553 40.571 39.000 0.030 0.000 1.254 24 F HN -0.208 nan 8.300 nan 0.000 0.455 25 M N 3.331 122.970 119.600 0.066 0.000 2.088 25 M HA 0.455 4.935 4.480 -0.000 0.000 0.346 25 M C -0.409 175.903 176.300 0.020 0.000 1.111 25 M CA -0.151 55.012 55.300 -0.228 0.000 1.017 25 M CB 0.811 33.230 32.600 -0.302 0.000 1.568 25 M HN 0.831 nan 8.290 nan 0.000 0.445 26 T N 0.928 115.708 114.554 0.376 0.000 2.923 26 T HA 0.400 4.750 4.350 -0.000 0.000 0.281 26 T C 0.935 175.930 174.700 0.493 0.000 0.995 26 T CA -0.994 61.352 62.100 0.410 0.000 0.985 26 T CB 1.189 70.286 68.868 0.381 0.000 1.114 26 T HN 0.450 nan 8.240 nan 0.000 0.548 27 V N 1.032 121.157 119.914 0.353 0.000 2.759 27 V HA -0.063 4.057 4.120 -0.000 0.000 0.256 27 V C 2.529 178.727 176.094 0.172 0.000 1.080 27 V CA 1.758 64.199 62.300 0.235 0.000 1.101 27 V CB -1.181 30.695 31.823 0.090 0.000 0.698 27 V HN 0.821 nan 8.190 nan 0.000 0.477 28 E N -0.463 119.846 120.200 0.180 0.000 2.107 28 E HA -0.122 4.228 4.350 -0.000 0.000 0.191 28 E C 2.081 178.758 176.600 0.128 0.000 0.982 28 E CA 1.052 57.516 56.400 0.106 0.000 0.809 28 E CB -0.381 29.400 29.700 0.134 0.000 0.756 28 E HN 0.727 nan 8.360 nan 0.000 0.459 29 H N -0.399 118.773 119.070 0.169 0.000 2.387 29 H HA -0.083 4.473 4.556 -0.000 0.000 0.299 29 H C 1.849 177.282 175.328 0.174 0.000 1.090 29 H CA 1.300 57.445 56.048 0.162 0.000 1.332 29 H CB -0.065 29.801 29.762 0.173 0.000 1.386 29 H HN 0.062 nan 8.280 nan 0.000 0.516 30 L N 0.111 121.557 121.223 0.371 0.000 2.017 30 L HA -0.122 4.218 4.340 -0.000 0.000 0.208 30 L C 2.102 179.043 176.870 0.118 0.000 1.073 30 L CA 1.324 56.324 54.840 0.268 0.000 0.745 30 L CB -0.697 41.480 42.059 0.196 0.000 0.894 30 L HN 0.264 nan 8.230 nan 0.000 0.432 31 L N -0.881 120.383 121.223 0.067 0.000 2.046 31 L HA -0.160 4.179 4.340 -0.000 0.000 0.208 31 L C 2.330 179.209 176.870 0.016 0.000 1.077 31 L CA 1.873 56.714 54.840 0.001 0.000 0.747 31 L CB -0.950 41.080 42.059 -0.049 0.000 0.896 31 L HN 0.422 nan 8.230 nan 0.000 0.432 32 L N -0.029 121.222 121.223 0.046 0.000 2.042 32 L HA -0.128 4.212 4.340 -0.000 0.000 0.210 32 L C 2.453 179.356 176.870 0.055 0.000 1.076 32 L CA 2.188 57.054 54.840 0.043 0.000 0.749 32 L CB -1.087 41.008 42.059 0.060 0.000 0.893 32 L HN 0.279 nan 8.230 nan 0.000 0.432 33 A N -0.766 122.108 122.820 0.090 0.000 1.969 33 A HA -0.094 4.225 4.320 -0.000 0.000 0.218 33 A C 2.204 179.820 177.584 0.053 0.000 1.169 33 A CA 1.606 53.693 52.037 0.084 0.000 0.635 33 A CB -0.837 18.235 19.000 0.121 0.000 0.810 33 A HN 0.512 nan 8.150 nan 0.000 0.445 34 L N -0.181 121.066 121.223 0.039 0.000 2.362 34 L HA -0.106 4.233 4.340 -0.000 0.000 0.219 34 L C 2.140 179.011 176.870 0.002 0.000 1.134 34 L CA 0.314 55.165 54.840 0.018 0.000 0.807 34 L CB -0.480 41.581 42.059 0.003 0.000 0.927 34 L HN 0.387 nan 8.230 nan 0.000 0.447 35 L N -0.330 120.891 121.223 -0.004 0.000 2.127 35 L HA -0.181 4.159 4.340 -0.000 0.000 0.211 35 L C 2.097 178.962 176.870 -0.009 0.000 1.089 35 L CA 1.667 56.495 54.840 -0.019 0.000 0.757 35 L CB -0.532 41.514 42.059 -0.022 0.000 0.899 35 L HN 0.434 nan 8.230 nan 0.000 0.434 36 S N -2.230 113.474 115.700 0.007 0.000 2.602 36 S HA 0.063 4.533 4.470 -0.000 0.000 0.240 36 S C 0.424 175.034 174.600 0.017 0.000 0.992 36 S CA -0.654 57.553 58.200 0.011 0.000 0.971 36 S CB -0.367 62.843 63.200 0.016 0.000 0.855 36 S HN 0.342 nan 8.310 nan 0.000 0.481 37 N N 2.364 121.075 118.700 0.018 0.000 2.414 37 N HA 0.263 5.003 4.740 -0.000 0.000 0.256 37 N C -2.144 173.379 175.510 0.022 0.000 1.029 37 N CA -1.719 51.346 53.050 0.024 0.000 0.948 37 N CB 1.686 40.189 38.487 0.027 0.000 1.102 37 N HN -0.090 nan 8.380 nan 0.000 0.496 38 P HA -0.235 nan 4.420 nan 0.000 0.218 38 P C 1.551 178.877 177.300 0.045 0.000 1.165 38 P CA 1.515 64.634 63.100 0.032 0.000 0.922 38 P CB 0.135 31.856 31.700 0.034 0.000 0.794 39 S N -1.143 114.589 115.700 0.054 0.000 2.359 39 S HA -0.253 4.217 4.470 -0.000 0.000 0.223 39 S C 1.981 176.628 174.600 0.079 0.000 1.039 39 S CA 1.946 60.194 58.200 0.082 0.000 1.042 39 S CB -1.157 62.084 63.200 0.069 0.000 0.915 39 S HN 0.134 nan 8.310 nan 0.000 0.439 40 A N 1.508 124.353 122.820 0.042 0.000 1.929 40 A HA 0.057 4.377 4.320 -0.000 0.000 0.216 40 A C 2.224 179.791 177.584 -0.028 0.000 1.176 40 A CA 1.373 53.421 52.037 0.019 0.000 0.628 40 A CB -0.718 18.290 19.000 0.012 0.000 0.816 40 A HN 0.648 nan 8.150 nan 0.000 0.444 41 R N -0.203 120.284 120.500 -0.023 0.000 2.083 41 R HA -0.165 4.175 4.340 -0.000 0.000 0.237 41 R C 1.794 178.039 176.300 -0.092 0.000 1.137 41 R CA 1.721 57.792 56.100 -0.048 0.000 0.951 41 R CB -0.235 30.051 30.300 -0.023 0.000 0.851 41 R HN 0.419 nan 8.270 nan 0.000 0.434 42 E N 0.504 120.665 120.200 -0.065 0.000 2.085 42 E HA -0.188 4.162 4.350 -0.000 0.000 0.194 42 E C 1.881 178.184 176.600 -0.494 0.000 0.994 42 E CA 1.409 57.743 56.400 -0.110 0.000 0.801 42 E CB -0.368 29.396 29.700 0.107 0.000 0.743 42 E HN 0.496 nan 8.360 nan 0.000 0.453 43 A N 1.080 123.588 122.820 -0.519 0.000 1.902 43 A HA -0.125 4.195 4.320 -0.000 0.000 0.217 43 A C 2.415 179.663 177.584 -0.561 0.000 1.181 43 A CA 1.133 52.623 52.037 -0.912 0.000 0.623 43 A CB -0.684 18.162 19.000 -0.257 0.000 0.818 43 A HN 0.188 nan 8.150 nan 0.000 0.443 44 L N -0.812 120.239 121.223 -0.287 0.000 2.093 44 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 44 L C 2.571 179.334 176.870 -0.180 0.000 1.085 44 L CA 1.513 56.244 54.840 -0.182 0.000 0.755 44 L CB -0.595 41.389 42.059 -0.125 0.000 0.904 44 L HN 0.464 nan 8.230 nan 0.000 0.435 45 E N 0.381 120.466 120.200 -0.191 0.000 2.077 45 E HA -0.204 4.146 4.350 -0.000 0.000 0.193 45 E C 2.280 178.788 176.600 -0.153 0.000 0.989 45 E CA 1.114 57.433 56.400 -0.135 0.000 0.800 45 E CB -0.211 29.428 29.700 -0.102 0.000 0.746 45 E HN 0.482 nan 8.360 nan 0.000 0.452 46 A N 0.421 123.072 122.820 -0.281 0.000 2.131 46 A HA -0.163 4.157 4.320 -0.000 0.000 0.220 46 A C 1.945 179.450 177.584 -0.131 0.000 1.158 46 A CA 0.886 52.788 52.037 -0.225 0.000 0.665 46 A CB -0.410 18.303 19.000 -0.479 0.000 0.795 46 A HN 0.350 nan 8.150 nan 0.000 0.460 47 C N -0.069 119.145 119.300 -0.143 0.000 2.780 47 C HA 0.356 4.816 4.460 -0.000 0.000 0.287 47 C C 1.134 176.103 174.990 -0.036 0.000 1.288 47 C CA 0.182 59.161 59.018 -0.065 0.000 1.713 47 C CB -1.666 26.042 27.740 -0.054 0.000 1.955 47 C HN 0.634 nan 8.230 nan 0.000 0.613 48 S N 0.021 115.695 115.700 -0.042 0.000 3.682 48 S HA -0.136 4.334 4.470 -0.000 0.000 0.354 48 S C 0.030 174.627 174.600 -0.004 0.000 1.034 48 S CA 0.202 58.390 58.200 -0.019 0.000 1.084 48 S CB -1.770 61.428 63.200 -0.003 0.000 0.903 48 S HN 0.529 nan 8.310 nan 0.000 0.470 49 V N 1.760 121.658 119.914 -0.026 0.000 2.546 49 V HA 0.273 4.393 4.120 -0.000 0.000 0.284 49 V C 0.689 176.768 176.094 -0.025 0.000 1.050 49 V CA -0.568 61.720 62.300 -0.021 0.000 0.981 49 V CB 1.546 33.310 31.823 -0.098 0.000 0.990 49 V HN 0.468 nan 8.190 nan 0.000 0.474 50 D N 4.239 124.656 120.400 0.029 0.000 2.383 50 D HA 0.124 4.764 4.640 -0.000 0.000 0.245 50 D C 1.012 177.288 176.300 -0.039 0.000 1.263 50 D CA 0.137 54.152 54.000 0.025 0.000 0.936 50 D CB 0.622 41.479 40.800 0.095 0.000 1.053 50 D HN 0.477 nan 8.370 nan 0.000 0.507 51 L N 2.972 124.162 121.223 -0.055 0.000 2.362 51 L HA -0.122 4.218 4.340 -0.000 0.000 0.219 51 L C 2.197 179.041 176.870 -0.043 0.000 1.134 51 L CA 0.246 55.041 54.840 -0.075 0.000 0.807 51 L CB -0.074 41.950 42.059 -0.059 0.000 0.927 51 L HN 0.312 nan 8.230 nan 0.000 0.447 52 V N -0.011 119.896 119.914 -0.012 0.000 2.323 52 V HA -0.193 3.927 4.120 -0.000 0.000 0.244 52 V C 2.746 178.852 176.094 0.020 0.000 1.041 52 V CA 1.699 64.002 62.300 0.006 0.000 1.025 52 V CB -0.658 31.173 31.823 0.014 0.000 0.656 52 V HN 0.456 nan 8.190 nan 0.000 0.451 53 A N -0.104 122.742 122.820 0.043 0.000 1.902 53 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 53 A C 2.150 179.785 177.584 0.085 0.000 1.181 53 A CA 2.024 54.114 52.037 0.088 0.000 0.623 53 A CB -0.563 18.536 19.000 0.165 0.000 0.818 53 A HN 0.433 nan 8.150 nan 0.000 0.443 54 L N 0.067 121.281 121.223 -0.014 0.000 2.056 54 L HA -0.089 4.251 4.340 -0.000 0.000 0.207 54 L C 2.431 179.277 176.870 -0.040 0.000 1.078 54 L CA 2.431 57.203 54.840 -0.113 0.000 0.749 54 L CB -0.767 41.075 42.059 -0.361 0.000 0.901 54 L HN 0.509 nan 8.230 nan 0.000 0.433 55 R N -0.801 119.681 120.500 -0.030 0.000 2.083 55 R HA -0.217 4.123 4.340 -0.000 0.000 0.237 55 R C 2.223 178.539 176.300 0.026 0.000 1.137 55 R CA 2.134 58.233 56.100 -0.002 0.000 0.951 55 R CB -0.298 30.003 30.300 0.002 0.000 0.851 55 R HN 0.575 nan 8.270 nan 0.000 0.434 56 Q N -0.015 119.806 119.800 0.035 0.000 2.079 56 Q HA -0.174 4.166 4.340 -0.000 0.000 0.200 56 Q C 2.018 178.058 176.000 0.067 0.000 0.974 56 Q CA 1.927 57.760 55.803 0.050 0.000 0.840 56 Q CB -0.018 28.749 28.738 0.048 0.000 0.898 56 Q HN 0.560 nan 8.270 nan 0.000 0.430 57 E N 0.721 120.967 120.200 0.078 0.000 2.110 57 E HA -0.154 4.196 4.350 -0.000 0.000 0.193 57 E C 2.032 178.701 176.600 0.115 0.000 0.988 57 E CA 0.769 57.231 56.400 0.103 0.000 0.804 57 E CB -0.054 29.716 29.700 0.117 0.000 0.745 57 E HN 0.292 nan 8.360 nan 0.000 0.458 58 L N 0.848 122.117 121.223 0.076 0.000 2.027 58 L HA -0.173 4.167 4.340 -0.000 0.000 0.206 58 L C 2.336 179.264 176.870 0.097 0.000 1.074 58 L CA 1.252 56.140 54.840 0.080 0.000 0.745 58 L CB -0.289 41.786 42.059 0.028 0.000 0.898 58 L HN 0.093 nan 8.230 nan 0.000 0.433 59 E N 0.106 120.347 120.200 0.068 0.000 2.110 59 E HA -0.230 4.119 4.350 -0.000 0.000 0.193 59 E C 2.262 178.899 176.600 0.062 0.000 0.988 59 E CA 1.197 57.633 56.400 0.060 0.000 0.804 59 E CB -0.167 29.570 29.700 0.062 0.000 0.745 59 E HN 0.503 nan 8.360 nan 0.000 0.458 60 A N 0.913 123.781 122.820 0.081 0.000 1.873 60 A HA -0.175 4.145 4.320 -0.000 0.000 0.215 60 A C 1.997 179.620 177.584 0.065 0.000 1.186 60 A CA 1.084 53.162 52.037 0.069 0.000 0.616 60 A CB -0.759 18.291 19.000 0.083 0.000 0.823 60 A HN 0.350 nan 8.150 nan 0.000 0.442 61 F N 0.617 120.562 119.950 -0.008 0.000 2.134 61 F HA -0.161 4.366 4.527 -0.000 0.000 0.299 61 F C 1.934 177.700 175.800 -0.056 0.000 1.097 61 F CA 1.718 59.706 58.000 -0.019 0.000 1.264 61 F CB -0.196 38.802 39.000 -0.003 0.000 1.001 61 F HN 0.185 nan 8.300 nan 0.000 0.479 62 I N 0.285 120.839 120.570 -0.028 0.000 2.142 62 I HA -0.269 3.901 4.170 -0.000 0.000 0.240 62 I C 2.266 178.233 176.117 -0.250 0.000 1.078 62 I CA 1.433 62.607 61.300 -0.211 0.000 1.343 62 I CB -0.490 37.357 38.000 -0.255 0.000 1.046 62 I HN 0.110 nan 8.210 nan 0.000 0.405 63 E N 0.363 120.497 120.200 -0.109 0.000 2.208 63 E HA -0.217 4.133 4.350 -0.000 0.000 0.193 63 E C 2.093 178.633 176.600 -0.099 0.000 0.988 63 E CA 1.027 57.400 56.400 -0.046 0.000 0.828 63 E CB -0.224 29.489 29.700 0.021 0.000 0.763 63 E HN 0.590 nan 8.360 nan 0.000 0.478 64 Q N -0.310 119.395 119.800 -0.158 0.000 2.331 64 Q HA -0.020 4.320 4.340 -0.000 0.000 0.203 64 Q C 1.575 177.432 176.000 -0.238 0.000 0.944 64 Q CA 1.530 57.234 55.803 -0.165 0.000 0.892 64 Q CB 0.379 29.036 28.738 -0.135 0.000 0.983 64 Q HN 0.316 nan 8.270 nan 0.000 0.482 65 T N -4.643 109.674 114.554 -0.395 0.000 3.043 65 T HA 0.170 4.520 4.350 -0.000 0.000 0.272 65 T C 0.413 174.958 174.700 -0.258 0.000 0.990 65 T CA -0.370 61.489 62.100 -0.403 0.000 0.897 65 T CB 0.512 68.912 68.868 -0.780 0.000 1.111 65 T HN -0.167 nan 8.240 nan 0.000 0.529 66 T N 4.850 119.270 114.554 -0.223 0.000 2.733 66 T HA 0.505 4.855 4.350 -0.000 0.000 0.294 66 T C -2.694 172.001 174.700 -0.009 0.000 0.956 66 T CA -1.103 60.930 62.100 -0.111 0.000 0.987 66 T CB 1.202 69.911 68.868 -0.265 0.000 0.920 66 T HN 0.127 nan 8.240 nan 0.000 0.470 67 P HA 0.171 nan 4.420 nan 0.000 0.267 67 P C -0.775 176.576 177.300 0.085 0.000 1.200 67 P CA -0.367 62.774 63.100 0.068 0.000 0.772 67 P CB 0.474 32.230 31.700 0.094 0.000 0.855 68 V N 4.161 124.113 119.914 0.063 0.000 2.435 68 V HA 0.236 4.356 4.120 -0.000 0.000 0.290 68 V C 0.480 176.565 176.094 -0.016 0.000 1.030 68 V CA -0.716 61.617 62.300 0.055 0.000 0.881 68 V CB 1.210 33.056 31.823 0.037 0.000 0.983 68 V HN 0.382 nan 8.190 nan 0.000 0.445 69 L N 7.177 128.370 121.223 -0.049 0.000 2.426 69 L HA 0.288 4.628 4.340 -0.000 0.000 0.271 69 L C -1.785 175.052 176.870 -0.055 0.000 1.169 69 L CA -1.353 53.445 54.840 -0.071 0.000 0.836 69 L CB 0.532 42.534 42.059 -0.095 0.000 1.112 69 L HN 0.458 nan 8.230 nan 0.000 0.465 70 P HA 0.010 nan 4.420 nan 0.000 0.271 70 P C 0.174 177.449 177.300 -0.042 0.000 1.216 70 P CA -0.223 62.854 63.100 -0.039 0.000 0.771 70 P CB 1.171 32.852 31.700 -0.032 0.000 0.864 71 A N 3.192 125.989 122.820 -0.039 0.000 1.997 71 A HA -0.238 4.082 4.320 -0.000 0.000 0.221 71 A C 2.411 179.974 177.584 -0.035 0.000 1.172 71 A CA 2.346 54.360 52.037 -0.039 0.000 0.645 71 A CB -1.364 17.616 19.000 -0.034 0.000 0.813 71 A HN 0.671 nan 8.150 nan 0.000 0.454 72 S N 0.232 115.913 115.700 -0.031 0.000 2.380 72 S HA -0.196 4.274 4.470 -0.000 0.000 0.213 72 S C 1.011 175.593 174.600 -0.030 0.000 1.037 72 S CA 1.171 59.355 58.200 -0.027 0.000 1.034 72 S CB -0.637 62.549 63.200 -0.023 0.000 1.022 72 S HN 0.611 nan 8.310 nan 0.000 0.418 73 E N 1.850 122.030 120.200 -0.033 0.000 3.111 73 E HA -0.113 4.237 4.350 -0.000 0.000 0.230 73 E C 0.134 176.708 176.600 -0.042 0.000 1.035 73 E CA 0.750 57.128 56.400 -0.037 0.000 0.944 73 E CB -0.259 29.414 29.700 -0.044 0.000 0.919 73 E HN 0.610 nan 8.360 nan 0.000 0.554 74 E N 3.605 123.784 120.200 -0.035 0.000 2.630 74 E HA 0.009 4.359 4.350 -0.000 0.000 0.218 74 E C 0.526 177.107 176.600 -0.031 0.000 0.977 74 E CA -0.022 56.357 56.400 -0.036 0.000 1.038 74 E CB 0.460 30.142 29.700 -0.030 0.000 1.051 74 E HN 0.648 nan 8.360 nan 0.000 0.487 75 E N 1.250 121.433 120.200 -0.029 0.000 2.452 75 E HA 0.054 4.404 4.350 -0.000 0.000 0.197 75 E C 0.491 177.077 176.600 -0.024 0.000 1.022 75 E CA 0.092 56.479 56.400 -0.022 0.000 0.890 75 E CB 0.642 30.332 29.700 -0.017 0.000 0.918 75 E HN -0.087 nan 8.360 nan 0.000 0.496 76 R N 0.293 120.771 120.500 -0.036 0.000 2.686 76 R HA 0.279 4.619 4.340 -0.000 0.000 0.283 76 R C -1.669 174.592 176.300 -0.064 0.000 0.978 76 R CA -0.574 55.499 56.100 -0.044 0.000 0.897 76 R CB 1.581 31.851 30.300 -0.051 0.000 1.192 76 R HN -0.078 nan 8.270 nan 0.000 0.457 77 D N 0.268 120.630 120.400 -0.063 0.000 2.566 77 D HA 0.282 4.921 4.640 -0.000 0.000 0.254 77 D C -0.938 175.301 176.300 -0.102 0.000 1.090 77 D CA -0.220 53.728 54.000 -0.086 0.000 1.034 77 D CB 2.154 42.916 40.800 -0.063 0.000 1.434 77 D HN 0.452 nan 8.370 nan 0.000 0.509 78 T N 1.691 116.157 114.554 -0.147 0.000 2.718 78 T HA -0.023 4.326 4.350 -0.000 0.000 0.265 78 T C -0.038 174.678 174.700 0.026 0.000 1.014 78 T CA 0.624 62.635 62.100 -0.148 0.000 1.172 78 T CB 0.052 68.744 68.868 -0.293 0.000 1.007 78 T HN 0.156 nan 8.240 nan 0.000 0.500 79 Q N 3.679 123.493 119.800 0.023 0.000 2.377 79 Q HA 0.375 4.714 4.340 -0.000 0.000 0.271 79 Q C -2.582 173.535 176.000 0.196 0.000 1.077 79 Q CA -2.474 53.410 55.803 0.135 0.000 0.820 79 Q CB 2.508 31.328 28.738 0.137 0.000 1.347 79 Q HN 0.325 nan 8.270 nan 0.000 0.444 80 P HA 0.058 nan 4.420 nan 0.000 0.278 80 P C -0.347 177.009 177.300 0.093 0.000 1.238 80 P CA -0.076 62.973 63.100 -0.085 0.000 0.794 80 P CB 0.732 32.251 31.700 -0.301 0.000 0.955 81 T N -0.157 114.446 114.554 0.082 0.000 2.813 81 T HA 0.107 4.457 4.350 -0.000 0.000 0.297 81 T C 1.503 176.252 174.700 0.082 0.000 1.036 81 T CA -0.556 61.548 62.100 0.007 0.000 1.044 81 T CB 0.126 68.969 68.868 -0.041 0.000 0.993 81 T HN 0.034 nan 8.240 nan 0.000 0.535 82 L N 1.512 122.745 121.223 0.017 0.000 2.046 82 L HA -0.027 4.313 4.340 -0.000 0.000 0.208 82 L C 3.038 179.944 176.870 0.060 0.000 1.077 82 L CA 1.843 56.705 54.840 0.037 0.000 0.747 82 L CB -1.483 40.576 42.059 -0.001 0.000 0.896 82 L HN 0.958 nan 8.230 nan 0.000 0.432 83 S N -1.249 114.482 115.700 0.051 0.000 2.370 83 S HA -0.251 4.219 4.470 -0.000 0.000 0.226 83 S C 2.089 176.743 174.600 0.091 0.000 1.033 83 S CA 1.279 59.509 58.200 0.050 0.000 1.011 83 S CB -0.453 62.770 63.200 0.037 0.000 0.852 83 S HN 0.415 nan 8.310 nan 0.000 0.457 84 F N 2.044 121.996 119.950 0.004 0.000 2.134 84 F HA -0.098 4.429 4.527 -0.000 0.000 0.299 84 F C 2.364 178.166 175.800 0.004 0.000 1.097 84 F CA 1.992 60.003 58.000 0.018 0.000 1.264 84 F CB -0.654 38.374 39.000 0.047 0.000 1.001 84 F HN 0.290 nan 8.300 nan 0.000 0.479 85 Q N -0.135 119.844 119.800 0.299 0.000 2.084 85 Q HA -0.186 4.154 4.340 -0.000 0.000 0.202 85 Q C 2.375 178.386 176.000 0.019 0.000 0.978 85 Q CA 1.679 57.585 55.803 0.171 0.000 0.844 85 Q CB -0.259 28.562 28.738 0.139 0.000 0.898 85 Q HN 0.427 nan 8.270 nan 0.000 0.426 86 R N -0.108 120.393 120.500 0.002 0.000 2.081 86 R HA -0.119 4.221 4.340 -0.000 0.000 0.235 86 R C 2.330 178.577 176.300 -0.089 0.000 1.131 86 R CA 1.282 57.355 56.100 -0.044 0.000 0.960 86 R CB -0.405 29.874 30.300 -0.036 0.000 0.856 86 R HN 0.123 nan 8.270 nan 0.000 0.436 87 V N 1.769 121.611 119.914 -0.119 0.000 2.287 87 V HA -0.257 3.863 4.120 -0.000 0.000 0.248 87 V C 2.410 178.393 176.094 -0.186 0.000 1.053 87 V CA 1.730 63.933 62.300 -0.162 0.000 1.027 87 V CB -0.457 31.236 31.823 -0.217 0.000 0.646 87 V HN 0.300 nan 8.190 nan 0.000 0.447 88 L N -0.638 120.442 121.223 -0.239 0.000 2.012 88 L HA -0.280 4.060 4.340 -0.000 0.000 0.210 88 L C 2.684 179.498 176.870 -0.093 0.000 1.073 88 L CA 1.894 56.629 54.840 -0.175 0.000 0.748 88 L CB -0.714 41.255 42.059 -0.150 0.000 0.891 88 L HN 0.396 nan 8.230 nan 0.000 0.431 89 Q N -0.548 119.208 119.800 -0.074 0.000 2.124 89 Q HA -0.229 4.111 4.340 -0.000 0.000 0.202 89 Q C 2.302 178.270 176.000 -0.053 0.000 0.977 89 Q CA 1.397 57.173 55.803 -0.044 0.000 0.850 89 Q CB -0.096 28.616 28.738 -0.043 0.000 0.901 89 Q HN 0.322 nan 8.270 nan 0.000 0.429 90 R N 0.397 120.824 120.500 -0.122 0.000 2.075 90 R HA -0.110 4.230 4.340 -0.000 0.000 0.232 90 R C 2.143 178.273 176.300 -0.283 0.000 1.126 90 R CA 1.276 57.239 56.100 -0.229 0.000 0.963 90 R CB -0.288 29.846 30.300 -0.277 0.000 0.858 90 R HN 0.253 nan 8.270 nan 0.000 0.435 91 A N -0.028 122.696 122.820 -0.161 0.000 1.908 91 A HA -0.130 4.190 4.320 -0.000 0.000 0.218 91 A C 2.248 179.828 177.584 -0.007 0.000 1.181 91 A CA 1.760 53.760 52.037 -0.062 0.000 0.627 91 A CB -0.686 18.294 19.000 -0.034 0.000 0.818 91 A HN 0.219 nan 8.150 nan 0.000 0.445 92 V N -1.246 118.669 119.914 0.001 0.000 2.343 92 V HA -0.245 3.875 4.120 -0.000 0.000 0.247 92 V C 2.275 178.404 176.094 0.058 0.000 1.051 92 V CA 2.146 64.462 62.300 0.028 0.000 1.036 92 V CB -0.941 30.901 31.823 0.031 0.000 0.654 92 V HN 0.642 nan 8.190 nan 0.000 0.451 93 F N 0.606 120.514 119.950 -0.070 0.000 2.102 93 F HA -0.187 4.340 4.527 0.000 0.000 0.298 93 F C 2.542 178.375 175.800 0.055 0.000 1.105 93 F CA 1.992 59.972 58.000 -0.033 0.000 1.239 93 F CB -0.435 38.519 39.000 -0.076 0.000 0.991 93 F HN 0.239 nan 8.300 nan 0.000 0.474 94 H N -0.273 118.800 119.070 0.005 0.000 2.319 94 H HA -0.130 4.426 4.556 -0.000 0.000 0.299 94 H C 2.639 177.869 175.328 -0.163 0.000 1.092 94 H CA 1.905 57.894 56.048 -0.099 0.000 1.302 94 H CB -1.069 28.710 29.762 0.028 0.000 1.373 94 H HN 0.226 nan 8.280 nan 0.000 0.497 95 V N 1.200 121.133 119.914 0.033 0.000 2.295 95 V HA -0.258 3.861 4.120 -0.000 0.000 0.246 95 V C 2.427 178.474 176.094 -0.079 0.000 1.049 95 V CA 1.865 64.153 62.300 -0.020 0.000 1.024 95 V CB -0.475 31.348 31.823 -0.001 0.000 0.648 95 V HN 0.445 nan 8.190 nan 0.000 0.447 96 Q N 0.178 119.911 119.800 -0.112 0.000 2.119 96 Q HA -0.164 4.176 4.340 -0.000 0.000 0.201 96 Q C 2.433 178.316 176.000 -0.196 0.000 0.972 96 Q CA 1.817 57.543 55.803 -0.128 0.000 0.847 96 Q CB -0.323 28.356 28.738 -0.099 0.000 0.903 96 Q HN 0.792 nan 8.270 nan 0.000 0.433 97 S N 0.290 115.779 115.700 -0.352 0.000 2.474 97 S HA -0.091 4.378 4.470 -0.000 0.000 0.235 97 S C 1.844 176.325 174.600 -0.198 0.000 0.997 97 S CA 1.136 59.110 58.200 -0.377 0.000 0.949 97 S CB -0.150 62.645 63.200 -0.675 0.000 0.766 97 S HN 0.336 nan 8.310 nan 0.000 0.517 98 S N -0.339 115.271 115.700 -0.151 0.000 2.577 98 S HA 0.506 4.976 4.470 -0.000 0.000 0.219 98 S C 1.439 175.993 174.600 -0.077 0.000 0.962 98 S CA 0.345 58.485 58.200 -0.100 0.000 0.921 98 S CB -0.381 62.768 63.200 -0.085 0.000 0.789 98 S HN 1.478 nan 8.310 nan 0.000 0.497 99 G N 1.243 109.995 108.800 -0.080 0.000 2.157 99 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.248 99 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.248 99 G C 0.165 175.038 174.900 -0.046 0.000 0.979 99 G CA 0.052 45.117 45.100 -0.057 0.000 0.650 99 G HN 0.580 nan 8.290 nan 0.000 0.529 100 R N -0.919 119.552 120.500 -0.049 0.000 2.893 100 R HA 0.615 4.955 4.340 -0.000 0.000 0.245 100 R C 0.570 176.851 176.300 -0.031 0.000 1.192 100 R CA -0.665 55.413 56.100 -0.036 0.000 1.077 100 R CB 0.505 30.784 30.300 -0.035 0.000 1.253 100 R HN 0.114 nan 8.270 nan 0.000 0.505 101 N N -0.034 118.653 118.700 -0.021 0.000 2.272 101 N HA -0.031 4.709 4.740 -0.000 0.000 0.228 101 N C -0.520 174.984 175.510 -0.009 0.000 1.206 101 N CA 0.078 53.119 53.050 -0.015 0.000 0.855 101 N CB 1.142 39.622 38.487 -0.011 0.000 1.248 101 N HN 0.523 nan 8.380 nan 0.000 0.476 102 E N 2.338 122.533 120.200 -0.008 0.000 2.257 102 E HA 0.205 4.555 4.350 -0.000 0.000 0.278 102 E C -0.792 175.809 176.600 0.001 0.000 1.049 102 E CA -0.130 56.269 56.400 -0.003 0.000 0.876 102 E CB 0.804 30.502 29.700 -0.003 0.000 1.035 102 E HN -0.184 nan 8.360 nan 0.000 0.419 103 V N 5.098 125.015 119.914 0.005 0.000 2.370 103 V HA 0.248 4.368 4.120 -0.000 0.000 0.279 103 V C 0.564 176.666 176.094 0.013 0.000 1.029 103 V CA -0.576 61.730 62.300 0.010 0.000 0.870 103 V CB 1.091 32.917 31.823 0.006 0.000 0.984 103 V HN 0.835 nan 8.190 nan 0.000 0.451 104 T N 1.461 116.028 114.554 0.021 0.000 2.937 104 T HA 0.532 4.882 4.350 -0.000 0.000 0.283 104 T C 1.397 176.115 174.700 0.031 0.000 1.012 104 T CA 0.085 62.201 62.100 0.027 0.000 0.997 104 T CB 1.734 70.623 68.868 0.035 0.000 1.136 104 T HN 0.665 nan 8.240 nan 0.000 0.551 105 G N -0.100 108.720 108.800 0.033 0.000 2.432 105 G HA2 0.019 3.978 3.960 -0.000 0.000 0.219 105 G HA3 0.019 3.978 3.960 -0.000 0.000 0.219 105 G C 1.655 176.581 174.900 0.043 0.000 1.135 105 G CA 0.762 45.880 45.100 0.030 0.000 0.767 105 G HN 1.090 nan 8.290 nan 0.000 0.550 106 A N 1.344 124.203 122.820 0.065 0.000 1.930 106 A HA -0.057 4.262 4.320 -0.000 0.000 0.217 106 A C 2.159 179.800 177.584 0.094 0.000 1.175 106 A CA 1.761 53.854 52.037 0.092 0.000 0.627 106 A CB -0.521 18.561 19.000 0.137 0.000 0.815 106 A HN 0.482 nan 8.150 nan 0.000 0.443 107 N N -0.209 118.537 118.700 0.077 0.000 2.223 107 N HA -0.089 4.651 4.740 -0.000 0.000 0.185 107 N C 1.393 176.957 175.510 0.089 0.000 1.016 107 N CA 1.291 54.395 53.050 0.091 0.000 0.863 107 N CB -0.187 38.342 38.487 0.069 0.000 0.983 107 N HN 0.264 nan 8.380 nan 0.000 0.429 108 V N 0.883 120.823 119.914 0.043 0.000 2.427 108 V HA -0.127 3.993 4.120 -0.000 0.000 0.248 108 V C 2.106 178.212 176.094 0.020 0.000 1.051 108 V CA 0.952 63.253 62.300 0.001 0.000 1.048 108 V CB -0.461 31.337 31.823 -0.041 0.000 0.666 108 V HN 0.283 nan 8.190 nan 0.000 0.456 109 L N 0.101 121.354 121.223 0.050 0.000 2.046 109 L HA -0.116 4.224 4.340 -0.000 0.000 0.208 109 L C 2.362 179.353 176.870 0.201 0.000 1.077 109 L CA 1.838 56.719 54.840 0.069 0.000 0.747 109 L CB -0.550 41.562 42.059 0.089 0.000 0.896 109 L HN 0.125 nan 8.230 nan 0.000 0.432 110 V N 0.002 120.065 119.914 0.247 0.000 2.343 110 V HA -0.290 3.829 4.120 -0.000 0.000 0.247 110 V C 2.741 179.062 176.094 0.377 0.000 1.051 110 V CA 1.649 64.154 62.300 0.342 0.000 1.036 110 V CB -1.222 30.732 31.823 0.219 0.000 0.654 110 V HN 0.615 nan 8.190 nan 0.000 0.451 111 A N -0.570 122.397 122.820 0.245 0.000 2.067 111 A HA -0.083 4.237 4.320 -0.000 0.000 0.219 111 A C 2.130 179.768 177.584 0.092 0.000 1.158 111 A CA 1.249 53.383 52.037 0.161 0.000 0.661 111 A CB -0.512 18.487 19.000 -0.002 0.000 0.801 111 A HN 0.529 nan 8.150 nan 0.000 0.452 112 I N -1.528 119.058 120.570 0.028 0.000 2.361 112 I HA -0.245 3.925 4.170 -0.000 0.000 0.251 112 I C 1.833 177.887 176.117 -0.105 0.000 1.133 112 I CA 1.141 62.380 61.300 -0.102 0.000 1.413 112 I CB -0.352 37.509 38.000 -0.231 0.000 1.073 112 I HN 0.323 nan 8.210 nan 0.000 0.424 113 F N 0.551 120.516 119.950 0.025 0.000 2.333 113 F HA -0.179 4.348 4.527 -0.000 0.000 0.300 113 F C 2.518 178.339 175.800 0.034 0.000 1.083 113 F CA 1.027 59.044 58.000 0.028 0.000 1.395 113 F CB -0.503 38.517 39.000 0.032 0.000 1.056 113 F HN -0.044 nan 8.300 nan 0.000 0.529 114 S N -1.321 114.493 115.700 0.190 0.000 2.562 114 S HA -0.013 4.457 4.470 -0.000 0.000 0.221 114 S C 0.681 175.318 174.600 0.062 0.000 0.975 114 S CA 0.338 58.614 58.200 0.126 0.000 0.918 114 S CB -0.170 63.105 63.200 0.124 0.000 0.772 114 S HN 0.138 nan 8.310 nan 0.000 0.531 115 E N 1.893 122.112 120.200 0.031 0.000 2.069 115 E HA 0.182 4.532 4.350 -0.000 0.000 0.254 115 E C 0.480 177.086 176.600 0.010 0.000 1.088 115 E CA -0.086 56.318 56.400 0.006 0.000 1.017 115 E CB 0.260 29.950 29.700 -0.016 0.000 1.226 115 E HN 0.485 nan 8.360 nan 0.000 0.458 116 Q N 0.526 120.344 119.800 0.029 0.000 2.234 116 Q HA -0.153 4.187 4.340 -0.000 0.000 0.206 116 Q C 0.640 176.653 176.000 0.021 0.000 0.980 116 Q CA 1.123 56.948 55.803 0.037 0.000 0.869 116 Q CB 0.245 29.009 28.738 0.044 0.000 0.912 116 Q HN 0.407 nan 8.270 nan 0.000 0.436 117 E N 0.479 120.682 120.200 0.005 0.000 2.419 117 E HA 0.039 4.388 4.350 -0.000 0.000 0.190 117 E C -0.290 176.298 176.600 -0.020 0.000 1.040 117 E CA -0.217 56.178 56.400 -0.008 0.000 0.900 117 E CB 0.588 30.283 29.700 -0.008 0.000 1.054 117 E HN 0.156 nan 8.360 nan 0.000 0.462 118 S N -0.136 115.550 115.700 -0.024 0.000 2.586 118 S HA 0.108 4.578 4.470 -0.000 0.000 0.274 118 S C 0.940 175.481 174.600 -0.097 0.000 1.281 118 S CA -0.675 57.496 58.200 -0.047 0.000 1.035 118 S CB 2.235 65.410 63.200 -0.043 0.000 0.962 118 S HN -0.046 nan 8.310 nan 0.000 0.512 119 Q N 2.461 122.127 119.800 -0.223 0.000 2.119 119 Q HA 0.025 4.365 4.340 -0.000 0.000 0.201 119 Q C 2.125 177.999 176.000 -0.209 0.000 0.972 119 Q CA 2.082 57.651 55.803 -0.391 0.000 0.847 119 Q CB -0.976 27.012 28.738 -1.251 0.000 0.903 119 Q HN 0.972 nan 8.270 nan 0.000 0.433 120 A N 0.342 123.047 122.820 -0.193 0.000 1.865 120 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 120 A C 2.305 179.774 177.584 -0.192 0.000 1.191 120 A CA 2.137 54.074 52.037 -0.165 0.000 0.623 120 A CB -1.317 17.601 19.000 -0.136 0.000 0.826 120 A HN 0.519 nan 8.150 nan 0.000 0.444 121 A N -1.527 121.185 122.820 -0.180 0.000 1.933 121 A HA -0.108 4.212 4.320 -0.000 0.000 0.218 121 A C 2.141 179.673 177.584 -0.088 0.000 1.175 121 A CA 1.775 53.680 52.037 -0.221 0.000 0.628 121 A CB -0.857 18.074 19.000 -0.115 0.000 0.814 121 A HN 0.832 nan 8.150 nan 0.000 0.444 122 Y N 0.110 120.333 120.300 -0.128 0.000 2.097 122 Y HA -0.201 4.349 4.550 0.000 0.000 0.282 122 Y C 1.904 177.770 175.900 -0.057 0.000 1.152 122 Y CA 1.838 59.888 58.100 -0.083 0.000 1.136 122 Y CB -0.473 37.920 38.460 -0.112 0.000 0.975 122 Y HN 0.183 nan 8.280 nan 0.000 0.498 123 L N 0.148 121.210 121.223 -0.269 0.000 2.046 123 L HA -0.211 4.128 4.340 -0.000 0.000 0.208 123 L C 2.461 179.264 176.870 -0.113 0.000 1.077 123 L CA 1.550 56.238 54.840 -0.253 0.000 0.747 123 L CB -1.318 40.687 42.059 -0.089 0.000 0.896 123 L HN 0.376 nan 8.230 nan 0.000 0.432 124 L N -1.199 119.938 121.223 -0.144 0.000 2.017 124 L HA -0.224 4.116 4.340 -0.000 0.000 0.208 124 L C 2.680 179.572 176.870 0.038 0.000 1.073 124 L CA 1.226 56.018 54.840 -0.080 0.000 0.745 124 L CB -0.403 41.496 42.059 -0.268 0.000 0.894 124 L HN 0.205 nan 8.230 nan 0.000 0.432 125 R N -0.057 120.450 120.500 0.012 0.000 2.152 125 R HA -0.197 4.143 4.340 -0.000 0.000 0.232 125 R C 2.240 178.499 176.300 -0.068 0.000 1.117 125 R CA 1.186 57.311 56.100 0.042 0.000 0.981 125 R CB -0.258 30.076 30.300 0.056 0.000 0.870 125 R HN 0.287 nan 8.270 nan 0.000 0.451 126 K N 0.364 120.630 120.400 -0.224 0.000 2.148 126 K HA -0.129 4.191 4.320 -0.000 0.000 0.204 126 K C 1.097 177.573 176.600 -0.207 0.000 1.050 126 K CA 1.226 57.329 56.287 -0.306 0.000 0.942 126 K CB 0.099 32.267 32.500 -0.553 0.000 0.724 126 K HN 0.321 nan 8.250 nan 0.000 0.446 127 H N 1.226 120.217 119.070 -0.131 0.000 2.592 127 H HA 0.062 4.617 4.556 -0.000 0.000 0.291 127 H C -0.501 174.804 175.328 -0.039 0.000 1.052 127 H CA 0.425 56.428 56.048 -0.075 0.000 1.175 127 H CB 0.282 30.003 29.762 -0.068 0.000 1.378 127 H HN 0.325 nan 8.280 nan 0.000 0.576 128 E N -0.300 119.929 120.200 0.048 0.000 2.389 128 E HA -0.148 4.202 4.350 -0.000 0.000 0.243 128 E C -0.641 175.995 176.600 0.061 0.000 1.154 128 E CA 0.231 56.654 56.400 0.039 0.000 0.723 128 E CB -1.991 27.720 29.700 0.018 0.000 1.261 128 E HN 0.127 nan 8.360 nan 0.000 0.390 129 V N 1.082 121.064 119.914 0.113 0.000 2.448 129 V HA 0.417 4.537 4.120 -0.000 0.000 0.295 129 V C 0.637 176.809 176.094 0.131 0.000 1.025 129 V CA -0.129 62.249 62.300 0.130 0.000 0.859 129 V CB 1.915 33.865 31.823 0.212 0.000 0.988 129 V HN 0.376 nan 8.190 nan 0.000 0.431 130 S N 4.764 120.406 115.700 -0.098 0.000 2.681 130 S HA 0.501 4.971 4.470 -0.000 0.000 0.299 130 S C 0.969 175.026 174.600 -0.906 0.000 1.113 130 S CA -0.603 57.381 58.200 -0.360 0.000 1.013 130 S CB 1.892 64.971 63.200 -0.201 0.000 1.076 130 S HN 0.708 nan 8.310 nan 0.000 0.534 131 R N 0.160 119.884 120.500 -1.293 0.000 2.083 131 R HA -0.049 4.291 4.340 -0.000 0.000 0.237 131 R C 2.011 178.034 176.300 -0.462 0.000 1.137 131 R CA 1.616 57.033 56.100 -1.137 0.000 0.951 131 R CB -0.645 29.286 30.300 -0.616 0.000 0.851 131 R HN 0.827 nan 8.270 nan 0.000 0.434 132 L N 0.923 121.963 121.223 -0.305 0.000 2.127 132 L HA -0.217 4.123 4.340 -0.000 0.000 0.211 132 L C 1.568 178.375 176.870 -0.105 0.000 1.089 132 L CA 1.526 56.272 54.840 -0.156 0.000 0.757 132 L CB -0.462 41.533 42.059 -0.108 0.000 0.899 132 L HN 0.312 nan 8.230 nan 0.000 0.434 133 D N -0.579 119.743 120.400 -0.130 0.000 2.104 133 D HA -0.179 4.461 4.640 -0.000 0.000 0.194 133 D C 2.199 178.507 176.300 0.013 0.000 0.994 133 D CA 1.303 55.277 54.000 -0.043 0.000 0.830 133 D CB -0.210 40.562 40.800 -0.046 0.000 0.959 133 D HN 0.170 nan 8.370 nan 0.000 0.452 134 V N 0.499 120.397 119.914 -0.026 0.000 2.427 134 V HA -0.167 3.952 4.120 -0.000 0.000 0.248 134 V C 2.599 178.747 176.094 0.090 0.000 1.051 134 V CA 0.877 63.219 62.300 0.070 0.000 1.048 134 V CB -0.378 31.502 31.823 0.095 0.000 0.666 134 V HN 0.055 nan 8.190 nan 0.000 0.456 135 V N 0.480 120.394 119.914 -0.000 0.000 2.358 135 V HA -0.205 3.915 4.120 -0.000 0.000 0.246 135 V C 2.383 178.455 176.094 -0.037 0.000 1.047 135 V CA 1.913 64.196 62.300 -0.027 0.000 1.035 135 V CB -0.813 30.966 31.823 -0.074 0.000 0.658 135 V HN 0.540 nan 8.190 nan 0.000 0.452 136 N N -0.068 118.638 118.700 0.011 0.000 2.069 136 N HA -0.195 4.544 4.740 -0.000 0.000 0.191 136 N C 1.741 177.277 175.510 0.043 0.000 1.031 136 N CA 1.772 54.855 53.050 0.055 0.000 0.852 136 N CB -0.476 38.089 38.487 0.131 0.000 1.018 136 N HN 0.530 nan 8.380 nan 0.000 0.423 137 F N 1.778 121.718 119.950 -0.017 0.000 2.134 137 F HA -0.045 4.481 4.527 -0.000 0.000 0.299 137 F C 2.172 177.948 175.800 -0.039 0.000 1.097 137 F CA 1.033 59.028 58.000 -0.009 0.000 1.264 137 F CB -0.301 38.698 39.000 -0.001 0.000 1.001 137 F HN -0.052 nan 8.300 nan 0.000 0.479 138 I N -0.707 119.825 120.570 -0.063 0.000 2.226 138 I HA -0.299 3.871 4.170 -0.000 0.000 0.245 138 I C 2.311 178.254 176.117 -0.290 0.000 1.100 138 I CA 1.520 62.721 61.300 -0.166 0.000 1.374 138 I CB -0.594 37.387 38.000 -0.032 0.000 1.057 138 I HN 0.086 nan 8.210 nan 0.000 0.413 139 S N -1.023 114.466 115.700 -0.351 0.000 2.425 139 S HA -0.028 4.442 4.470 -0.000 0.000 0.225 139 S C 1.370 175.603 174.600 -0.611 0.000 1.024 139 S CA 0.756 58.623 58.200 -0.556 0.000 0.951 139 S CB -0.030 62.637 63.200 -0.888 0.000 0.796 139 S HN 0.457 nan 8.310 nan 0.000 0.498 140 H N -0.071 118.906 119.070 -0.155 0.000 3.078 140 H HA 0.387 4.943 4.556 -0.000 0.000 0.263 140 H C 1.293 176.509 175.328 -0.188 0.000 1.177 140 H CA 0.337 56.303 56.048 -0.136 0.000 1.128 140 H CB 0.031 29.749 29.762 -0.073 0.000 1.623 140 H HN 0.404 nan 8.280 nan 0.000 0.592 141 G N 1.243 109.853 108.800 -0.317 0.000 2.697 141 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.240 141 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.240 141 G C 0.123 174.964 174.900 -0.097 0.000 1.346 141 G CA 0.035 44.878 45.100 -0.427 0.000 0.887 141 G HN 0.315 nan 8.290 nan 0.000 0.569 142 T N 0.000 114.610 114.554 0.093 0.000 3.816 142 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 142 T CA 0.000 62.233 62.100 0.221 0.000 1.349 142 T CB 0.000 69.007 68.868 0.231 0.000 0.612 142 T HN 0.000 nan 8.240 nan 0.000 0.658