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 1slb_1_D DATA FIRST_RESID 1 DATA SEQUENCE ACGLVASNLN LKPGECLRVR GEVAADAKSF LLNLGKDDNN LCLHFNPRFN DATA SEQUENCE AHGDVNTIVC NSKDAGAWGA EQRESAFPFQ PGSVVEVCIS FNQTDLTIKL DATA SEQUENCE PDGYEFKFPN RLNLEAINYL SAGGDFKIKC VAFE 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.643 177.584 0.098 0.000 1.274 1 A CA 0.000 52.085 52.037 0.080 0.000 0.836 1 A CB 0.000 19.041 19.000 0.069 0.000 0.831 2 C N 1.451 120.802 119.300 0.086 0.000 3.430 2 C HA 0.639 5.098 4.460 -0.002 0.000 0.268 2 C C 1.088 176.125 174.990 0.078 0.000 1.101 2 C CA -0.254 58.823 59.018 0.097 0.000 1.286 2 C CB -0.092 27.707 27.740 0.099 0.000 1.795 2 C HN 1.431 nan 8.230 nan 0.000 0.569 3 G N 0.324 109.166 108.800 0.070 0.000 3.365 3 G HA2 0.533 4.492 3.960 -0.002 0.000 0.185 3 G HA3 0.533 4.492 3.960 -0.002 0.000 0.185 3 G C 0.121 175.045 174.900 0.039 0.000 1.565 3 G CA -0.508 44.619 45.100 0.045 0.000 0.984 3 G HN 0.628 nan 8.290 nan 0.000 0.604 4 L N -0.003 121.229 121.223 0.016 0.000 3.595 4 L HA 0.011 4.350 4.340 -0.002 0.000 0.425 4 L C -0.816 176.045 176.870 -0.015 0.000 1.139 4 L CA 0.490 55.329 54.840 -0.001 0.000 0.733 4 L CB 0.032 42.081 42.059 -0.017 0.000 1.061 4 L HN 0.116 nan 8.230 nan 0.000 0.766 5 V N 5.087 124.984 119.914 -0.028 0.000 2.567 5 V HA 0.758 4.877 4.120 -0.002 0.000 0.298 5 V C -0.099 175.946 176.094 -0.082 0.000 1.047 5 V CA -0.055 62.195 62.300 -0.084 0.000 0.880 5 V CB 1.379 33.223 31.823 0.035 0.000 1.009 5 V HN 0.983 nan 8.190 nan 0.000 0.429 6 A N 3.600 126.312 122.820 -0.180 0.000 2.335 6 A HA 0.917 5.236 4.320 -0.002 0.000 0.304 6 A C 0.013 177.570 177.584 -0.045 0.000 1.118 6 A CA -0.368 51.630 52.037 -0.065 0.000 0.757 6 A CB 1.495 20.495 19.000 0.001 0.000 1.188 6 A HN 1.001 nan 8.150 nan 0.000 0.460 7 S N 2.004 117.738 115.700 0.058 0.000 2.704 7 S HA 0.672 5.141 4.470 -0.002 0.000 0.305 7 S C 0.067 174.706 174.600 0.064 0.000 1.107 7 S CA -0.719 57.555 58.200 0.122 0.000 0.993 7 S CB 0.853 64.154 63.200 0.169 0.000 1.110 7 S HN 0.801 nan 8.310 nan 0.000 0.534 8 N N -0.650 118.087 118.700 0.061 0.000 2.780 8 N HA -0.113 4.626 4.740 -0.002 0.000 0.248 8 N C 0.003 175.496 175.510 -0.027 0.000 1.102 8 N CA 0.401 53.461 53.050 0.016 0.000 0.697 8 N CB -1.657 36.832 38.487 0.003 0.000 1.028 8 N HN 0.527 nan 8.380 nan 0.000 0.554 9 L N 0.788 122.009 121.223 -0.003 0.000 2.072 9 L HA 0.137 4.476 4.340 -0.002 0.000 0.205 9 L C 1.447 178.265 176.870 -0.088 0.000 1.079 9 L CA 1.470 56.274 54.840 -0.061 0.000 0.752 9 L CB -0.412 41.707 42.059 0.100 0.000 0.906 9 L HN 0.581 nan 8.230 nan 0.000 0.436 10 N N 0.027 118.728 118.700 0.002 0.000 2.740 10 N HA -0.229 4.510 4.740 -0.002 0.000 0.248 10 N C -0.251 175.296 175.510 0.063 0.000 1.062 10 N CA -0.015 53.048 53.050 0.021 0.000 0.704 10 N CB -0.760 37.715 38.487 -0.020 0.000 0.968 10 N HN 0.070 nan 8.380 nan 0.000 0.547 11 L N 1.544 122.850 121.223 0.138 0.000 2.360 11 L HA 0.293 4.632 4.340 -0.002 0.000 0.276 11 L C 0.190 177.287 176.870 0.379 0.000 1.121 11 L CA 0.674 55.671 54.840 0.262 0.000 0.845 11 L CB 0.686 42.934 42.059 0.316 0.000 1.143 11 L HN 0.019 nan 8.230 nan 0.000 0.452 12 K N 4.995 125.562 120.400 0.279 0.000 2.352 12 K HA 0.545 4.864 4.320 -0.002 0.000 0.240 12 K C -2.542 173.931 176.600 -0.211 0.000 1.017 12 K CA -2.002 54.377 56.287 0.155 0.000 0.851 12 K CB 1.396 33.930 32.500 0.056 0.000 1.261 12 K HN 0.315 nan 8.250 nan 0.000 0.451 13 P HA -0.014 nan 4.420 nan 0.000 0.261 13 P C 0.252 177.370 177.300 -0.303 0.000 1.203 13 P CA 0.970 63.699 63.100 -0.618 0.000 0.767 13 P CB 0.298 31.761 31.700 -0.395 0.000 0.785 14 G N 2.772 111.409 108.800 -0.271 0.000 3.033 14 G HA2 -0.145 3.814 3.960 -0.002 0.000 0.196 14 G HA3 -0.145 3.814 3.960 -0.002 0.000 0.196 14 G C -0.058 174.800 174.900 -0.070 0.000 1.078 14 G CA -0.482 44.540 45.100 -0.130 0.000 0.805 14 G HN 0.495 nan 8.290 nan 0.000 0.472 15 E N 0.421 120.598 120.200 -0.038 0.000 2.390 15 E HA 0.447 4.796 4.350 -0.002 0.000 0.261 15 E C -0.173 176.469 176.600 0.070 0.000 1.076 15 E CA 0.146 56.577 56.400 0.051 0.000 0.905 15 E CB 1.791 31.572 29.700 0.133 0.000 0.984 15 E HN 0.425 nan 8.360 nan 0.000 0.427 16 C N 4.230 123.572 119.300 0.070 0.000 2.355 16 C HA 0.445 4.904 4.460 -0.002 0.000 0.332 16 C C -0.652 174.365 174.990 0.044 0.000 1.255 16 C CA -0.790 58.257 59.018 0.049 0.000 1.792 16 C CB 0.058 27.805 27.740 0.011 0.000 2.300 16 C HN 0.606 nan 8.230 nan 0.000 0.515 17 L N 7.129 128.366 121.223 0.023 0.000 2.280 17 L HA 0.576 4.915 4.340 -0.002 0.000 0.287 17 L C -0.313 176.496 176.870 -0.102 0.000 1.023 17 L CA 0.112 54.915 54.840 -0.063 0.000 0.819 17 L CB 0.784 42.826 42.059 -0.028 0.000 1.212 17 L HN 0.837 nan 8.230 nan 0.000 0.420 18 R N 4.445 124.854 120.500 -0.152 0.000 2.320 18 R HA 0.524 4.863 4.340 -0.002 0.000 0.319 18 R C -1.036 175.197 176.300 -0.112 0.000 0.969 18 R CA -0.597 55.440 56.100 -0.105 0.000 0.857 18 R CB 2.118 32.370 30.300 -0.079 0.000 1.160 18 R HN 0.378 nan 8.270 nan 0.000 0.491 19 V N 3.932 123.819 119.914 -0.045 0.000 2.398 19 V HA 0.433 4.552 4.120 -0.002 0.000 0.286 19 V C 0.063 176.204 176.094 0.078 0.000 1.026 19 V CA -0.695 61.608 62.300 0.004 0.000 0.868 19 V CB 1.710 33.584 31.823 0.085 0.000 0.982 19 V HN 0.613 nan 8.190 nan 0.000 0.443 20 R N 2.742 123.254 120.500 0.020 0.000 2.534 20 R HA 0.757 5.096 4.340 -0.002 0.000 0.301 20 R C -0.309 175.934 176.300 -0.095 0.000 0.961 20 R CA -0.234 55.884 56.100 0.030 0.000 0.871 20 R CB 1.992 32.287 30.300 -0.009 0.000 1.170 20 R HN 0.930 nan 8.270 nan 0.000 0.446 21 G N 2.073 110.805 108.800 -0.114 0.000 2.677 21 G HA2 0.245 4.204 3.960 -0.002 0.000 0.291 21 G HA3 0.245 4.204 3.960 -0.002 0.000 0.291 21 G C -1.576 173.169 174.900 -0.258 0.000 1.435 21 G CA -0.714 44.054 45.100 -0.554 0.000 0.826 21 G HN 0.537 nan 8.290 nan 0.000 0.491 22 E N 0.039 120.053 120.200 -0.310 0.000 2.146 22 E HA 0.411 4.760 4.350 -0.002 0.000 0.282 22 E C -0.373 176.209 176.600 -0.030 0.000 0.989 22 E CA -0.568 55.770 56.400 -0.103 0.000 0.799 22 E CB 2.507 32.147 29.700 -0.100 0.000 1.088 22 E HN 0.178 nan 8.360 nan 0.000 0.397 23 V N 3.105 123.043 119.914 0.040 0.000 2.455 23 V HA 0.187 4.307 4.120 -0.002 0.000 0.273 23 V C 0.504 176.576 176.094 -0.037 0.000 1.045 23 V CA -0.386 61.905 62.300 -0.015 0.000 0.976 23 V CB 0.887 32.682 31.823 -0.047 0.000 0.993 23 V HN 0.794 nan 8.190 nan 0.000 0.475 24 A N 4.685 127.483 122.820 -0.037 0.000 2.483 24 A HA 0.533 4.852 4.320 -0.002 0.000 0.238 24 A C 1.558 179.086 177.584 -0.093 0.000 1.070 24 A CA 0.430 52.438 52.037 -0.048 0.000 0.770 24 A CB 0.285 19.270 19.000 -0.024 0.000 1.008 24 A HN 1.278 nan 8.150 nan 0.000 0.497 25 A N 1.876 124.650 122.820 -0.076 0.000 1.849 25 A HA -0.151 4.168 4.320 -0.002 0.000 0.217 25 A C 1.263 178.770 177.584 -0.128 0.000 1.202 25 A CA 1.775 53.758 52.037 -0.090 0.000 0.629 25 A CB -0.635 18.333 19.000 -0.054 0.000 0.834 25 A HN 0.914 nan 8.150 nan 0.000 0.447 26 D N 0.318 120.663 120.400 -0.092 0.000 3.032 26 D HA 0.419 5.059 4.640 -0.002 0.000 0.241 26 D C 0.062 176.304 176.300 -0.096 0.000 1.196 26 D CA 0.452 54.400 54.000 -0.088 0.000 0.927 26 D CB -0.433 40.339 40.800 -0.046 0.000 1.129 26 D HN 0.372 nan 8.370 nan 0.000 0.458 27 A N 0.648 123.353 122.820 -0.193 0.000 2.327 27 A HA 0.351 4.670 4.320 -0.002 0.000 0.283 27 A C 0.916 178.451 177.584 -0.082 0.000 1.127 27 A CA -0.640 51.310 52.037 -0.143 0.000 0.810 27 A CB 1.142 20.015 19.000 -0.211 0.000 1.066 27 A HN 0.184 nan 8.150 nan 0.000 0.492 28 K N 0.249 120.746 120.400 0.162 0.000 2.329 28 K HA 0.172 4.492 4.320 -0.002 0.000 0.198 28 K C 0.031 176.898 176.600 0.446 0.000 1.085 28 K CA 1.115 57.558 56.287 0.261 0.000 0.961 28 K CB 0.402 32.967 32.500 0.109 0.000 0.971 28 K HN 0.869 nan 8.250 nan 0.000 0.502 29 S N -0.238 115.688 115.700 0.377 0.000 2.565 29 S HA 0.573 5.042 4.470 -0.002 0.000 0.274 29 S C -1.259 173.492 174.600 0.253 0.000 1.144 29 S CA -1.221 57.112 58.200 0.221 0.000 0.849 29 S CB 0.824 64.051 63.200 0.045 0.000 1.103 29 S HN 0.168 nan 8.310 nan 0.000 0.455 30 F N 0.256 120.161 119.950 -0.075 0.000 2.613 30 F HA 0.918 5.443 4.527 -0.002 0.000 0.310 30 F C -1.672 173.965 175.800 -0.270 0.000 1.085 30 F CA -1.363 56.566 58.000 -0.120 0.000 0.945 30 F CB 0.956 39.871 39.000 -0.141 0.000 1.298 30 F HN 0.773 nan 8.300 nan 0.000 0.455 31 L N 0.820 122.019 121.223 -0.039 0.000 2.376 31 L HA 0.843 5.182 4.340 -0.002 0.000 0.258 31 L C -1.937 174.958 176.870 0.042 0.000 1.013 31 L CA -1.094 53.633 54.840 -0.188 0.000 0.822 31 L CB 2.400 44.334 42.059 -0.209 0.000 1.388 31 L HN 0.827 nan 8.230 nan 0.000 0.413 32 L N 2.347 123.592 121.223 0.036 0.000 2.404 32 L HA 0.550 4.890 4.340 -0.002 0.000 0.272 32 L C -1.097 175.837 176.870 0.107 0.000 0.980 32 L CA -0.412 54.513 54.840 0.141 0.000 0.836 32 L CB 1.827 44.014 42.059 0.213 0.000 1.238 32 L HN 0.687 nan 8.230 nan 0.000 0.408 33 N N 3.857 122.636 118.700 0.131 0.000 2.421 33 N HA 0.731 5.470 4.740 -0.002 0.000 0.285 33 N C -1.089 174.504 175.510 0.138 0.000 1.027 33 N CA -0.400 52.767 53.050 0.194 0.000 0.918 33 N CB 2.284 40.954 38.487 0.304 0.000 1.152 33 N HN 0.257 nan 8.380 nan 0.000 0.485 34 L N 0.690 121.996 121.223 0.139 0.000 2.388 34 L HA 0.876 5.215 4.340 -0.002 0.000 0.264 34 L C 0.815 177.749 176.870 0.107 0.000 0.998 34 L CA -0.388 54.502 54.840 0.083 0.000 0.817 34 L CB 2.010 44.057 42.059 -0.019 0.000 1.338 34 L HN 0.730 nan 8.230 nan 0.000 0.414 35 G N 1.179 110.040 108.800 0.103 0.000 2.368 35 G HA2 0.114 4.074 3.960 -0.002 0.000 0.269 35 G HA3 0.114 4.074 3.960 -0.002 0.000 0.269 35 G C -0.224 174.726 174.900 0.084 0.000 1.291 35 G CA 0.031 45.171 45.100 0.067 0.000 0.903 35 G HN 0.611 nan 8.290 nan 0.000 0.483 36 K N -0.333 120.085 120.400 0.029 0.000 2.098 36 K HA 0.291 4.610 4.320 -0.002 0.000 0.203 36 K C 0.683 177.264 176.600 -0.031 0.000 1.051 36 K CA 1.792 58.088 56.287 0.016 0.000 0.957 36 K CB -0.012 32.483 32.500 -0.010 0.000 0.738 36 K HN 0.717 nan 8.250 nan 0.000 0.447 37 D N -1.648 118.651 120.400 -0.168 0.000 2.825 37 D HA 0.012 4.651 4.640 -0.002 0.000 0.327 37 D C -0.026 175.856 176.300 -0.696 0.000 1.277 37 D CA -0.769 52.939 54.000 -0.487 0.000 0.950 37 D CB 0.437 41.046 40.800 -0.318 0.000 1.438 37 D HN -0.077 nan 8.370 nan 0.000 0.526 38 D N -0.841 119.030 120.400 -0.881 0.000 2.182 38 D HA -0.157 4.482 4.640 -0.002 0.000 0.201 38 D C 0.699 176.819 176.300 -0.300 0.000 0.986 38 D CA 1.174 54.849 54.000 -0.541 0.000 0.847 38 D CB -0.015 40.576 40.800 -0.349 0.000 0.942 38 D HN 0.432 nan 8.370 nan 0.000 0.467 39 N N -0.766 117.766 118.700 -0.279 0.000 2.373 39 N HA 0.006 4.745 4.740 -0.002 0.000 0.181 39 N C -0.494 174.878 175.510 -0.229 0.000 1.082 39 N CA -0.024 52.875 53.050 -0.251 0.000 0.885 39 N CB 0.358 38.727 38.487 -0.196 0.000 0.977 39 N HN 0.038 nan 8.380 nan 0.000 0.462 40 N N 0.753 119.340 118.700 -0.188 0.000 2.682 40 N HA 0.306 5.045 4.740 -0.002 0.000 0.252 40 N C -1.645 173.819 175.510 -0.076 0.000 1.081 40 N CA -0.184 52.792 53.050 -0.123 0.000 0.844 40 N CB 1.320 39.753 38.487 -0.091 0.000 1.167 40 N HN -0.030 nan 8.380 nan 0.000 0.523 41 L N 0.770 121.960 121.223 -0.055 0.000 2.322 41 L HA 0.427 4.766 4.340 -0.002 0.000 0.281 41 L C 1.128 178.048 176.870 0.084 0.000 1.014 41 L CA -0.999 53.862 54.840 0.037 0.000 0.815 41 L CB 1.480 43.584 42.059 0.075 0.000 1.247 41 L HN 0.627 nan 8.230 nan 0.000 0.421 42 C N 1.271 120.627 119.300 0.094 0.000 2.514 42 C HA 0.433 4.893 4.460 -0.002 0.000 0.271 42 C C 0.274 175.427 174.990 0.273 0.000 1.399 42 C CA -0.296 58.804 59.018 0.137 0.000 1.765 42 C CB -0.740 27.031 27.740 0.053 0.000 1.893 42 C HN 0.643 nan 8.230 nan 0.000 0.531 43 L N 0.259 121.611 121.223 0.216 0.000 2.543 43 L HA 0.504 4.844 4.340 -0.002 0.000 0.265 43 L C -1.284 175.701 176.870 0.191 0.000 0.945 43 L CA -0.428 54.530 54.840 0.196 0.000 0.869 43 L CB 1.205 43.343 42.059 0.131 0.000 1.294 43 L HN 0.358 nan 8.230 nan 0.000 0.405 44 H N 4.868 123.972 119.070 0.058 0.000 2.645 44 H HA 0.403 4.958 4.556 -0.001 0.000 0.257 44 H C -1.654 173.696 175.328 0.037 0.000 1.269 44 H CA -0.516 55.605 56.048 0.122 0.000 1.409 44 H CB 0.463 30.394 29.762 0.282 0.000 1.434 44 H HN 0.517 nan 8.280 nan 0.000 0.505 45 F N 4.540 124.298 119.950 -0.319 0.000 2.466 45 F HA 0.232 4.759 4.527 -0.001 0.000 0.363 45 F C -0.269 175.221 175.800 -0.516 0.000 1.109 45 F CA -0.097 57.711 58.000 -0.320 0.000 1.161 45 F CB 0.131 39.015 39.000 -0.193 0.000 1.117 45 F HN 0.663 nan 8.300 nan 0.000 0.539 46 N N 7.861 126.091 118.700 -0.783 0.000 2.762 46 N HA 0.336 5.075 4.740 -0.002 0.000 0.252 46 N C -2.948 172.073 175.510 -0.815 0.000 1.269 46 N CA -1.821 50.745 53.050 -0.807 0.000 0.799 46 N CB 1.020 39.184 38.487 -0.538 0.000 1.173 46 N HN 0.207 nan 8.380 nan 0.000 0.516 47 P HA 0.133 nan 4.420 nan 0.000 0.276 47 P C -1.114 175.751 177.300 -0.725 0.000 1.243 47 P CA 0.083 62.630 63.100 -0.922 0.000 0.768 47 P CB 0.563 31.353 31.700 -1.517 0.000 0.856 48 R N 3.496 123.710 120.500 -0.477 0.000 2.409 48 R HA 0.358 4.698 4.340 -0.002 0.000 0.313 48 R C 0.049 176.073 176.300 -0.460 0.000 0.953 48 R CA -0.514 55.359 56.100 -0.378 0.000 0.849 48 R CB 0.714 30.883 30.300 -0.218 0.000 1.171 48 R HN 0.348 nan 8.270 nan 0.000 0.458 49 F N 0.660 120.575 119.950 -0.059 0.000 2.163 49 F HA 0.016 4.545 4.527 0.002 0.000 0.297 49 F C 1.091 176.814 175.800 -0.128 0.000 1.094 49 F CA 0.686 58.641 58.000 -0.075 0.000 1.290 49 F CB 0.251 39.315 39.000 0.107 0.000 1.017 49 F HN 0.401 nan 8.300 nan 0.000 0.483 50 N N 0.130 118.896 118.700 0.110 0.000 2.932 50 N HA 0.466 5.205 4.740 -0.002 0.000 0.242 50 N C -1.804 173.700 175.510 -0.011 0.000 1.351 50 N CA 0.242 53.303 53.050 0.017 0.000 0.785 50 N CB 0.994 39.504 38.487 0.038 0.000 1.501 50 N HN 0.100 nan 8.380 nan 0.000 0.584 51 A N 1.827 124.614 122.820 -0.055 0.000 2.582 51 A HA 0.490 4.809 4.320 -0.002 0.000 0.297 51 A C -0.356 177.190 177.584 -0.064 0.000 1.059 51 A CA -0.463 51.509 52.037 -0.108 0.000 0.705 51 A CB 0.551 19.530 19.000 -0.035 0.000 1.279 51 A HN 0.639 nan 8.150 nan 0.000 0.404 52 H N 0.596 119.625 119.070 -0.069 0.000 2.741 52 H HA -0.252 4.303 4.556 -0.001 0.000 0.305 52 H C 1.496 176.773 175.328 -0.085 0.000 1.169 52 H CA 2.062 58.061 56.048 -0.082 0.000 1.144 52 H CB -1.303 28.394 29.762 -0.109 0.000 1.397 52 H HN 2.529 nan 8.280 nan 0.000 0.409 53 G N -0.320 108.466 108.800 -0.023 0.000 2.179 53 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.260 53 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.260 53 G C -0.067 174.801 174.900 -0.054 0.000 0.977 53 G CA 0.466 45.545 45.100 -0.035 0.000 0.641 53 G HN 0.533 nan 8.290 nan 0.000 0.533 54 D N -0.106 120.257 120.400 -0.063 0.000 2.163 54 D HA 0.616 5.255 4.640 -0.002 0.000 0.248 54 D C -0.297 175.920 176.300 -0.139 0.000 1.035 54 D CA -0.182 53.752 54.000 -0.110 0.000 0.872 54 D CB 2.297 43.019 40.800 -0.131 0.000 1.183 54 D HN 0.085 nan 8.370 nan 0.000 0.445 55 V N 2.826 122.632 119.914 -0.181 0.000 2.577 55 V HA 0.216 4.335 4.120 -0.002 0.000 0.303 55 V C 0.320 176.191 176.094 -0.372 0.000 1.042 55 V CA -0.803 61.374 62.300 -0.206 0.000 0.872 55 V CB 1.399 33.143 31.823 -0.133 0.000 0.998 55 V HN 0.679 nan 8.190 nan 0.000 0.423 56 N N 2.599 120.928 118.700 -0.619 0.000 2.714 56 N HA -0.158 4.581 4.740 -0.002 0.000 0.252 56 N C -0.217 174.585 175.510 -1.181 0.000 1.014 56 N CA 0.858 53.100 53.050 -1.347 0.000 0.735 56 N CB -0.259 37.789 38.487 -0.732 0.000 0.924 56 N HN 0.692 nan 8.380 nan 0.000 0.540 57 T N 0.971 115.036 114.554 -0.814 0.000 2.879 57 T HA 0.464 4.813 4.350 -0.002 0.000 0.290 57 T C 0.267 174.821 174.700 -0.245 0.000 0.993 57 T CA -0.471 61.400 62.100 -0.383 0.000 0.975 57 T CB 1.835 70.548 68.868 -0.258 0.000 0.981 57 T HN 0.081 nan 8.240 nan 0.000 0.439 58 I N 3.179 123.711 120.570 -0.063 0.000 2.352 58 I HA 0.345 4.514 4.170 -0.002 0.000 0.290 58 I C -0.278 175.724 176.117 -0.192 0.000 1.036 58 I CA -0.630 60.593 61.300 -0.128 0.000 1.336 58 I CB 1.025 39.042 38.000 0.029 0.000 1.407 58 I HN 0.234 nan 8.210 nan 0.000 0.497 59 V N 6.466 126.227 119.914 -0.255 0.000 2.417 59 V HA 0.322 4.441 4.120 -0.002 0.000 0.291 59 V C -0.185 175.798 176.094 -0.184 0.000 1.024 59 V CA -0.438 61.749 62.300 -0.189 0.000 0.861 59 V CB 1.524 33.239 31.823 -0.179 0.000 0.985 59 V HN 0.815 nan 8.190 nan 0.000 0.436 60 C N 4.646 123.851 119.300 -0.159 0.000 2.435 60 C HA 0.819 5.278 4.460 -0.002 0.000 0.333 60 C C 0.129 174.947 174.990 -0.286 0.000 1.202 60 C CA -0.506 58.315 59.018 -0.328 0.000 1.830 60 C CB 1.449 28.822 27.740 -0.612 0.000 2.326 60 C HN 0.943 nan 8.230 nan 0.000 0.507 61 N N -0.021 118.526 118.700 -0.254 0.000 3.043 61 N HA 0.416 5.155 4.740 -0.002 0.000 0.243 61 N C -1.008 174.725 175.510 0.370 0.000 1.347 61 N CA -0.162 53.006 53.050 0.196 0.000 0.896 61 N CB 2.013 40.633 38.487 0.222 0.000 1.501 61 N HN 0.795 nan 8.380 nan 0.000 0.504 62 S N 0.429 116.427 115.700 0.496 0.000 2.681 62 S HA 0.697 5.166 4.470 -0.002 0.000 0.299 62 S C -0.514 174.217 174.600 0.218 0.000 1.113 62 S CA -0.671 57.752 58.200 0.373 0.000 1.013 62 S CB 2.172 65.567 63.200 0.326 0.000 1.076 62 S HN 0.561 nan 8.310 nan 0.000 0.534 63 K N 0.471 120.892 120.400 0.036 0.000 2.541 63 K HA 0.363 4.682 4.320 -0.002 0.000 0.250 63 K C -2.300 174.215 176.600 -0.141 0.000 0.950 63 K CA -0.310 55.852 56.287 -0.208 0.000 0.805 63 K CB 1.409 33.594 32.500 -0.526 0.000 1.166 63 K HN 0.732 nan 8.250 nan 0.000 0.430 64 D N 2.918 123.243 120.400 -0.126 0.000 2.471 64 D HA 0.382 5.021 4.640 -0.002 0.000 0.245 64 D C -0.452 175.782 176.300 -0.110 0.000 1.116 64 D CA 0.255 54.203 54.000 -0.086 0.000 0.853 64 D CB 1.417 42.197 40.800 -0.035 0.000 1.123 64 D HN 0.741 nan 8.370 nan 0.000 0.540 65 A N 3.154 125.902 122.820 -0.119 0.000 2.687 65 A HA 0.111 4.430 4.320 -0.002 0.000 0.299 65 A C 1.597 179.096 177.584 -0.141 0.000 1.497 65 A CA 1.712 53.682 52.037 -0.113 0.000 0.751 65 A CB -1.991 16.964 19.000 -0.075 0.000 1.048 65 A HN 1.806 nan 8.150 nan 0.000 0.464 66 G N -2.435 106.236 108.800 -0.215 0.000 2.253 66 G HA2 0.161 4.120 3.960 -0.002 0.000 0.251 66 G HA3 0.161 4.120 3.960 -0.002 0.000 0.251 66 G C 0.812 175.525 174.900 -0.313 0.000 0.998 66 G CA 1.189 46.131 45.100 -0.262 0.000 0.621 66 G HN 2.575 nan 8.290 nan 0.000 0.524 67 A N 0.034 122.720 122.820 -0.223 0.000 2.276 67 A HA 0.605 4.924 4.320 -0.002 0.000 0.300 67 A C 0.076 177.582 177.584 -0.130 0.000 1.235 67 A CA -0.386 51.569 52.037 -0.136 0.000 0.867 67 A CB 0.184 19.160 19.000 -0.042 0.000 1.137 67 A HN 0.533 nan 8.150 nan 0.000 0.527 68 W N 2.170 123.448 121.300 -0.036 0.000 2.158 68 W HA 0.429 5.089 4.660 -0.001 0.000 0.339 68 W C 1.086 177.602 176.519 -0.005 0.000 1.294 68 W CA 0.881 58.202 57.345 -0.040 0.000 1.231 68 W CB 0.857 30.270 29.460 -0.078 0.000 1.143 68 W HN 0.913 nan 8.180 nan 0.000 0.571 69 G N 0.689 109.664 108.800 0.290 0.000 2.531 69 G HA2 0.569 4.528 3.960 -0.002 0.000 0.253 69 G HA3 0.569 4.528 3.960 -0.002 0.000 0.253 69 G C -0.957 174.052 174.900 0.182 0.000 1.439 69 G CA -0.752 44.467 45.100 0.198 0.000 1.056 69 G HN 0.697 nan 8.290 nan 0.000 0.555 70 A N -0.521 122.390 122.820 0.152 0.000 2.366 70 A HA 0.514 4.833 4.320 -0.002 0.000 0.272 70 A C 0.183 177.860 177.584 0.156 0.000 1.135 70 A CA -0.315 51.793 52.037 0.119 0.000 0.804 70 A CB 0.128 19.181 19.000 0.089 0.000 1.064 70 A HN 0.578 nan 8.150 nan 0.000 0.499 71 E N 1.093 121.351 120.200 0.095 0.000 2.338 71 E HA 0.239 4.589 4.350 -0.002 0.000 0.272 71 E C -0.214 176.448 176.600 0.104 0.000 1.029 71 E CA -0.034 56.414 56.400 0.081 0.000 0.872 71 E CB 0.752 30.446 29.700 -0.010 0.000 1.015 71 E HN 0.655 nan 8.360 nan 0.000 0.417 72 Q N 3.313 123.197 119.800 0.141 0.000 2.325 72 Q HA 0.286 4.625 4.340 -0.002 0.000 0.270 72 Q C -1.094 174.923 176.000 0.029 0.000 1.020 72 Q CA -0.697 55.192 55.803 0.143 0.000 0.785 72 Q CB 1.004 29.951 28.738 0.347 0.000 1.259 72 Q HN 0.397 nan 8.270 nan 0.000 0.452 73 R N 2.724 123.214 120.500 -0.016 0.000 2.338 73 R HA 0.307 4.646 4.340 -0.002 0.000 0.317 73 R C -0.684 175.557 176.300 -0.099 0.000 0.968 73 R CA -0.857 55.197 56.100 -0.077 0.000 0.849 73 R CB 1.295 31.550 30.300 -0.076 0.000 1.128 73 R HN 0.559 nan 8.270 nan 0.000 0.448 74 E N 1.035 121.127 120.200 -0.180 0.000 2.366 74 E HA 0.071 4.420 4.350 -0.002 0.000 0.266 74 E C 0.040 176.579 176.600 -0.103 0.000 1.051 74 E CA -0.026 56.253 56.400 -0.201 0.000 0.884 74 E CB 1.191 30.608 29.700 -0.470 0.000 1.006 74 E HN 0.451 nan 8.360 nan 0.000 0.417 75 S N 0.452 116.119 115.700 -0.055 0.000 2.767 75 S HA 0.405 4.874 4.470 -0.002 0.000 0.253 75 S C -0.000 174.503 174.600 -0.161 0.000 1.082 75 S CA -0.230 57.929 58.200 -0.069 0.000 1.148 75 S CB -0.207 62.979 63.200 -0.023 0.000 0.808 75 S HN 0.505 nan 8.310 nan 0.000 0.466 76 A N 1.372 124.049 122.820 -0.238 0.000 2.547 76 A HA 0.631 4.950 4.320 -0.002 0.000 0.300 76 A C -1.553 175.905 177.584 -0.209 0.000 1.061 76 A CA -0.647 51.124 52.037 -0.443 0.000 0.808 76 A CB 0.743 18.975 19.000 -1.279 0.000 1.304 76 A HN 0.330 nan 8.150 nan 0.000 0.393 77 F N 5.992 125.784 119.950 -0.263 0.000 2.610 77 F HA 0.636 5.161 4.527 -0.003 0.000 0.355 77 F C -1.805 173.900 175.800 -0.159 0.000 1.140 77 F CA -1.497 56.417 58.000 -0.143 0.000 1.037 77 F CB 2.360 41.309 39.000 -0.085 0.000 1.287 77 F HN 0.408 nan 8.300 nan 0.000 0.457 78 P HA 0.081 nan 4.420 nan 0.000 0.251 78 P C -0.052 176.921 177.300 -0.545 0.000 1.223 78 P CA 0.253 63.082 63.100 -0.451 0.000 0.796 78 P CB 0.093 31.531 31.700 -0.437 0.000 1.068 79 F N 1.413 120.985 119.950 -0.629 0.000 2.518 79 F HA 0.253 4.778 4.527 -0.003 0.000 0.359 79 F C 1.251 177.087 175.800 0.061 0.000 1.118 79 F CA 0.313 58.100 58.000 -0.355 0.000 1.287 79 F CB 0.269 38.939 39.000 -0.549 0.000 1.132 79 F HN -0.079 nan 8.300 nan 0.000 0.587 80 Q N 4.349 124.386 119.800 0.394 0.000 2.347 80 Q HA 0.440 4.779 4.340 -0.002 0.000 0.271 80 Q C -2.830 173.312 176.000 0.236 0.000 1.064 80 Q CA -2.251 53.744 55.803 0.319 0.000 0.800 80 Q CB 2.590 31.427 28.738 0.166 0.000 1.304 80 Q HN 0.257 nan 8.270 nan 0.000 0.438 81 P HA 0.033 nan 4.420 nan 0.000 0.271 81 P C 0.410 177.677 177.300 -0.056 0.000 1.238 81 P CA 1.279 64.267 63.100 -0.187 0.000 0.794 81 P CB 0.335 31.882 31.700 -0.255 0.000 0.959 82 G N -0.519 108.235 108.800 -0.078 0.000 2.262 82 G HA2 -0.306 3.653 3.960 -0.002 0.000 0.269 82 G HA3 -0.306 3.653 3.960 -0.002 0.000 0.269 82 G C 0.558 175.458 174.900 -0.000 0.000 0.984 82 G CA 1.042 46.121 45.100 -0.035 0.000 0.649 82 G HN 0.836 nan 8.290 nan 0.000 0.548 83 S N -1.360 114.359 115.700 0.032 0.000 2.686 83 S HA 0.726 5.195 4.470 -0.002 0.000 0.270 83 S C 0.095 174.732 174.600 0.062 0.000 1.194 83 S CA -0.237 57.995 58.200 0.054 0.000 0.990 83 S CB 2.249 65.501 63.200 0.087 0.000 1.029 83 S HN 0.821 nan 8.310 nan 0.000 0.560 84 V N 1.021 120.976 119.914 0.068 0.000 2.483 84 V HA 0.586 4.706 4.120 -0.002 0.000 0.295 84 V C -0.423 175.751 176.094 0.133 0.000 1.035 84 V CA -0.598 61.746 62.300 0.074 0.000 0.896 84 V CB 1.362 33.206 31.823 0.035 0.000 0.986 84 V HN 0.775 nan 8.190 nan 0.000 0.447 85 V N 3.910 123.946 119.914 0.204 0.000 2.769 85 V HA 0.563 4.682 4.120 -0.002 0.000 0.312 85 V C -0.386 175.867 176.094 0.265 0.000 1.061 85 V CA -0.620 61.848 62.300 0.279 0.000 0.931 85 V CB 2.044 34.089 31.823 0.370 0.000 1.010 85 V HN 0.966 nan 8.190 nan 0.000 0.433 86 E N 2.603 122.934 120.200 0.219 0.000 2.256 86 E HA 0.698 5.047 4.350 -0.002 0.000 0.268 86 E C -1.651 175.038 176.600 0.148 0.000 0.877 86 E CA -0.597 55.897 56.400 0.157 0.000 0.757 86 E CB 2.272 32.019 29.700 0.079 0.000 1.183 86 E HN 0.619 nan 8.360 nan 0.000 0.418 87 V N 1.057 121.039 119.914 0.113 0.000 2.577 87 V HA 0.626 4.745 4.120 -0.002 0.000 0.303 87 V C -0.631 175.430 176.094 -0.056 0.000 1.042 87 V CA -0.942 61.371 62.300 0.022 0.000 0.872 87 V CB 0.940 32.766 31.823 0.006 0.000 0.998 87 V HN 0.739 nan 8.190 nan 0.000 0.423 88 C N 5.876 125.117 119.300 -0.098 0.000 2.303 88 C HA 0.743 5.202 4.460 -0.002 0.000 0.326 88 C C 0.110 175.020 174.990 -0.132 0.000 1.285 88 C CA -0.516 58.445 59.018 -0.095 0.000 1.675 88 C CB 0.073 27.771 27.740 -0.070 0.000 2.289 88 C HN 0.851 nan 8.230 nan 0.000 0.512 89 I N 3.714 124.229 120.570 -0.092 0.000 2.411 89 I HA 0.337 4.506 4.170 -0.002 0.000 0.284 89 I C 0.344 176.494 176.117 0.056 0.000 1.012 89 I CA 0.310 61.570 61.300 -0.065 0.000 1.119 89 I CB 1.247 39.197 38.000 -0.084 0.000 1.261 89 I HN 0.770 nan 8.210 nan 0.000 0.448 90 S N 6.196 121.929 115.700 0.055 0.000 2.638 90 S HA 0.886 5.356 4.470 -0.002 0.000 0.298 90 S C -0.639 174.086 174.600 0.208 0.000 1.111 90 S CA -0.559 57.699 58.200 0.096 0.000 1.027 90 S CB 2.059 65.260 63.200 0.000 0.000 1.064 90 S HN 0.532 nan 8.310 nan 0.000 0.525 91 F N -0.674 119.271 119.950 -0.008 0.000 2.719 91 F HA 0.724 5.250 4.527 -0.002 0.000 0.309 91 F C -1.293 174.513 175.800 0.010 0.000 1.138 91 F CA -0.889 57.114 58.000 0.006 0.000 0.943 91 F CB 1.027 40.041 39.000 0.023 0.000 1.304 91 F HN 0.870 nan 8.300 nan 0.000 0.445 92 N N 1.248 119.950 118.700 0.003 0.000 3.204 92 N HA 0.168 4.907 4.740 -0.002 0.000 0.285 92 N C 0.007 175.578 175.510 0.101 0.000 1.536 92 N CA -0.195 52.801 53.050 -0.090 0.000 0.832 92 N CB 1.344 39.778 38.487 -0.089 0.000 1.645 92 N HN 0.966 nan 8.380 nan 0.000 0.586 93 Q N -0.808 119.022 119.800 0.051 0.000 2.308 93 Q HA -0.087 4.252 4.340 -0.002 0.000 0.209 93 Q C 0.353 176.388 176.000 0.059 0.000 0.985 93 Q CA 2.038 57.883 55.803 0.071 0.000 0.881 93 Q CB -0.475 28.284 28.738 0.034 0.000 0.917 93 Q HN 0.665 nan 8.270 nan 0.000 0.443 94 T N 0.926 115.507 114.554 0.045 0.000 2.980 94 T HA 0.025 4.374 4.350 -0.002 0.000 0.239 94 T C 0.361 175.079 174.700 0.030 0.000 1.011 94 T CA 0.921 63.036 62.100 0.026 0.000 1.171 94 T CB 0.077 68.952 68.868 0.011 0.000 0.873 94 T HN 0.610 nan 8.240 nan 0.000 0.431 95 D N 0.167 120.601 120.400 0.056 0.000 2.599 95 D HA 0.438 5.078 4.640 -0.002 0.000 0.252 95 D C -1.628 174.753 176.300 0.135 0.000 1.232 95 D CA -0.707 53.335 54.000 0.069 0.000 0.819 95 D CB 1.687 42.508 40.800 0.035 0.000 1.401 95 D HN 0.033 nan 8.370 nan 0.000 0.429 96 L N 0.129 121.451 121.223 0.165 0.000 2.334 96 L HA 0.507 4.846 4.340 -0.002 0.000 0.275 96 L C 0.306 177.232 176.870 0.092 0.000 1.036 96 L CA -0.082 54.867 54.840 0.181 0.000 0.807 96 L CB 1.830 44.002 42.059 0.190 0.000 1.231 96 L HN 0.401 nan 8.230 nan 0.000 0.438 97 T N 2.959 117.520 114.554 0.012 0.000 2.812 97 T HA 0.691 5.040 4.350 -0.002 0.000 0.282 97 T C -0.526 174.027 174.700 -0.245 0.000 0.990 97 T CA -0.234 61.802 62.100 -0.107 0.000 0.960 97 T CB 0.949 69.771 68.868 -0.078 0.000 0.948 97 T HN 0.140 nan 8.240 nan 0.000 0.438 98 I N 3.180 123.444 120.570 -0.511 0.000 2.404 98 I HA 0.465 4.634 4.170 -0.002 0.000 0.293 98 I C -0.097 175.656 176.117 -0.607 0.000 0.992 98 I CA -0.718 60.177 61.300 -0.676 0.000 1.149 98 I CB 1.479 38.789 38.000 -1.149 0.000 1.315 98 I HN 0.236 nan 8.210 nan 0.000 0.446 99 K N 6.265 126.446 120.400 -0.365 0.000 2.265 99 K HA 0.657 4.976 4.320 -0.002 0.000 0.267 99 K C -0.976 175.540 176.600 -0.140 0.000 0.994 99 K CA -0.224 55.923 56.287 -0.234 0.000 0.860 99 K CB 1.110 33.524 32.500 -0.144 0.000 1.099 99 K HN 0.446 nan 8.250 nan 0.000 0.448 100 L N 4.820 125.997 121.223 -0.076 0.000 2.375 100 L HA 0.404 4.743 4.340 -0.002 0.000 0.268 100 L C -1.406 175.454 176.870 -0.018 0.000 1.058 100 L CA -2.330 52.512 54.840 0.003 0.000 0.803 100 L CB 1.116 43.192 42.059 0.028 0.000 1.212 100 L HN 0.431 nan 8.230 nan 0.000 0.451 101 P HA -0.251 nan 4.420 nan 0.000 0.217 101 P C 0.951 178.236 177.300 -0.024 0.000 1.162 101 P CA 1.632 64.727 63.100 -0.008 0.000 0.901 101 P CB 0.005 31.707 31.700 0.004 0.000 0.793 102 D N -1.640 118.725 120.400 -0.059 0.000 2.218 102 D HA -0.099 4.540 4.640 -0.002 0.000 0.204 102 D C 1.464 177.773 176.300 0.015 0.000 0.976 102 D CA 1.789 55.774 54.000 -0.025 0.000 0.853 102 D CB -0.868 39.905 40.800 -0.045 0.000 0.939 102 D HN 0.355 nan 8.370 nan 0.000 0.481 103 G N -0.585 108.233 108.800 0.031 0.000 2.183 103 G HA2 -0.212 3.747 3.960 -0.002 0.000 0.168 103 G HA3 -0.212 3.747 3.960 -0.002 0.000 0.168 103 G C -0.296 174.652 174.900 0.079 0.000 1.008 103 G CA -0.013 45.109 45.100 0.037 0.000 0.677 103 G HN 0.471 nan 8.290 nan 0.000 0.498 104 Y N 2.297 122.585 120.300 -0.020 0.000 2.336 104 Y HA 0.647 5.197 4.550 -0.001 0.000 0.335 104 Y C 0.125 176.052 175.900 0.045 0.000 1.046 104 Y CA -0.517 57.597 58.100 0.024 0.000 1.198 104 Y CB 0.914 39.394 38.460 0.034 0.000 1.182 104 Y HN 0.278 nan 8.280 nan 0.000 0.502 105 E N 7.199 127.089 120.200 -0.516 0.000 2.227 105 E HA 0.519 4.868 4.350 -0.002 0.000 0.268 105 E C -1.923 174.342 176.600 -0.557 0.000 0.907 105 E CA -0.846 55.255 56.400 -0.499 0.000 0.786 105 E CB 1.573 31.122 29.700 -0.252 0.000 1.191 105 E HN 0.572 nan 8.360 nan 0.000 0.411 106 F N 0.222 119.913 119.950 -0.431 0.000 2.668 106 F HA 0.605 5.131 4.527 -0.002 0.000 0.309 106 F C -1.359 174.402 175.800 -0.065 0.000 1.117 106 F CA -1.107 56.748 58.000 -0.243 0.000 0.951 106 F CB 1.084 39.968 39.000 -0.193 0.000 1.323 106 F HN 0.238 nan 8.300 nan 0.000 0.451 107 K N 1.229 121.812 120.400 0.306 0.000 2.166 107 K HA 0.695 5.014 4.320 -0.002 0.000 0.245 107 K C -2.064 174.797 176.600 0.435 0.000 0.967 107 K CA -0.884 55.546 56.287 0.238 0.000 0.863 107 K CB 2.444 35.021 32.500 0.128 0.000 1.107 107 K HN 0.671 nan 8.250 nan 0.000 0.436 108 F N 3.471 123.528 119.950 0.178 0.000 2.607 108 F HA 0.314 4.841 4.527 -0.001 0.000 0.322 108 F C -2.538 173.334 175.800 0.121 0.000 1.176 108 F CA -2.272 55.837 58.000 0.182 0.000 0.977 108 F CB 1.494 40.636 39.000 0.237 0.000 1.242 108 F HN 0.334 nan 8.300 nan 0.000 0.465 109 P HA -0.029 nan 4.420 nan 0.000 0.268 109 P C -0.839 176.247 177.300 -0.357 0.000 1.208 109 P CA 0.061 62.918 63.100 -0.406 0.000 0.777 109 P CB 0.699 32.168 31.700 -0.385 0.000 0.875 110 N N 2.321 120.954 118.700 -0.111 0.000 3.105 110 N HA 0.073 4.812 4.740 -0.002 0.000 0.256 110 N C 1.053 176.551 175.510 -0.020 0.000 1.174 110 N CA -0.263 52.783 53.050 -0.006 0.000 1.030 110 N CB -0.279 38.252 38.487 0.074 0.000 1.305 110 N HN 0.218 nan 8.380 nan 0.000 0.509 111 R N 0.928 121.401 120.500 -0.046 0.000 2.303 111 R HA -0.012 4.327 4.340 -0.002 0.000 0.225 111 R C 1.093 177.398 176.300 0.009 0.000 1.114 111 R CA 0.909 56.995 56.100 -0.023 0.000 1.007 111 R CB 0.238 30.530 30.300 -0.013 0.000 0.861 111 R HN 0.469 nan 8.270 nan 0.000 0.471 112 L N -0.779 120.459 121.223 0.025 0.000 2.556 112 L HA 0.145 4.484 4.340 -0.002 0.000 0.226 112 L C -0.128 176.760 176.870 0.029 0.000 1.089 112 L CA 0.021 54.876 54.840 0.024 0.000 0.864 112 L CB -0.242 41.832 42.059 0.026 0.000 1.067 112 L HN 0.230 nan 8.230 nan 0.000 0.477 113 N N 0.755 119.478 118.700 0.039 0.000 2.758 113 N HA -0.160 4.579 4.740 -0.002 0.000 0.248 113 N C -0.377 175.177 175.510 0.073 0.000 1.076 113 N CA -0.079 53.003 53.050 0.053 0.000 0.696 113 N CB -1.247 37.261 38.487 0.034 0.000 0.979 113 N HN 0.225 nan 8.380 nan 0.000 0.550 114 L N 0.734 122.011 121.223 0.089 0.000 2.453 114 L HA 0.023 4.362 4.340 -0.002 0.000 0.272 114 L C 1.429 178.414 176.870 0.192 0.000 1.182 114 L CA 0.144 55.047 54.840 0.104 0.000 0.858 114 L CB 0.610 42.702 42.059 0.055 0.000 1.120 114 L HN 0.241 nan 8.230 nan 0.000 0.474 115 E N 1.725 122.022 120.200 0.160 0.000 2.385 115 E HA 0.271 4.620 4.350 -0.002 0.000 0.194 115 E C -0.010 176.747 176.600 0.260 0.000 1.013 115 E CA 0.222 56.726 56.400 0.174 0.000 0.866 115 E CB 0.346 30.102 29.700 0.093 0.000 0.832 115 E HN 0.584 nan 8.360 nan 0.000 0.500 116 A N 0.552 123.523 122.820 0.252 0.000 2.577 116 A HA 0.552 4.872 4.320 -0.002 0.000 0.297 116 A C -1.322 176.339 177.584 0.127 0.000 1.060 116 A CA -0.760 51.443 52.037 0.276 0.000 0.697 116 A CB 0.889 19.992 19.000 0.172 0.000 1.281 116 A HN 0.109 nan 8.150 nan 0.000 0.402 117 I N 2.976 123.586 120.570 0.068 0.000 2.312 117 I HA 0.193 4.362 4.170 -0.002 0.000 0.291 117 I C 0.430 176.585 176.117 0.063 0.000 1.031 117 I CA -0.444 60.834 61.300 -0.035 0.000 1.293 117 I CB 1.023 38.906 38.000 -0.195 0.000 1.403 117 I HN 0.717 nan 8.210 nan 0.000 0.484 118 N N 5.126 123.876 118.700 0.084 0.000 2.282 118 N HA 0.014 4.753 4.740 -0.002 0.000 0.185 118 N C -0.449 175.163 175.510 0.172 0.000 1.099 118 N CA 0.263 53.375 53.050 0.104 0.000 0.878 118 N CB 0.966 39.504 38.487 0.086 0.000 0.993 118 N HN 0.496 nan 8.380 nan 0.000 0.481 119 Y N 0.906 121.219 120.300 0.022 0.000 2.477 119 Y HA 0.598 5.147 4.550 -0.001 0.000 0.347 119 Y C -1.493 174.433 175.900 0.043 0.000 0.981 119 Y CA -0.995 57.125 58.100 0.033 0.000 1.033 119 Y CB 1.552 40.024 38.460 0.019 0.000 1.245 119 Y HN -0.168 nan 8.280 nan 0.000 0.455 120 L N 5.374 126.263 121.223 -0.557 0.000 2.482 120 L HA 0.792 5.131 4.340 -0.002 0.000 0.263 120 L C -1.492 175.009 176.870 -0.616 0.000 0.957 120 L CA -0.235 54.377 54.840 -0.380 0.000 0.836 120 L CB 1.968 43.952 42.059 -0.126 0.000 1.324 120 L HN 0.795 nan 8.230 nan 0.000 0.406 121 S N 3.212 118.726 115.700 -0.311 0.000 2.588 121 S HA 1.002 5.471 4.470 -0.002 0.000 0.275 121 S C -1.034 173.584 174.600 0.030 0.000 1.130 121 S CA -0.156 57.948 58.200 -0.160 0.000 0.855 121 S CB 2.028 65.197 63.200 -0.051 0.000 1.116 121 S HN 1.091 nan 8.310 nan 0.000 0.472 122 A N 0.236 123.103 122.820 0.078 0.000 2.527 122 A HA 1.074 5.393 4.320 -0.002 0.000 0.293 122 A C 0.165 177.853 177.584 0.173 0.000 1.117 122 A CA -0.432 51.704 52.037 0.165 0.000 0.723 122 A CB 1.220 20.325 19.000 0.174 0.000 1.313 122 A HN 2.148 nan 8.150 nan 0.000 0.411 123 G N -1.632 107.306 108.800 0.229 0.000 2.490 123 G HA2 0.761 4.720 3.960 -0.002 0.000 0.308 123 G HA3 0.761 4.720 3.960 -0.002 0.000 0.308 123 G C 0.386 175.431 174.900 0.242 0.000 1.286 123 G CA 0.735 45.955 45.100 0.200 0.000 0.825 123 G HN 2.593 nan 8.290 nan 0.000 0.479 124 G N -0.488 108.429 108.800 0.196 0.000 2.562 124 G HA2 -0.128 3.831 3.960 -0.002 0.000 0.250 124 G HA3 -0.128 3.831 3.960 -0.002 0.000 0.250 124 G C -0.457 174.574 174.900 0.219 0.000 1.269 124 G CA 0.349 45.576 45.100 0.212 0.000 0.919 124 G HN 1.012 nan 8.290 nan 0.000 0.574 125 D N 0.619 121.171 120.400 0.254 0.000 2.564 125 D HA 0.480 5.119 4.640 -0.002 0.000 0.226 125 D C -0.810 175.613 176.300 0.204 0.000 1.149 125 D CA 0.367 54.476 54.000 0.182 0.000 0.994 125 D CB 0.512 41.394 40.800 0.136 0.000 1.029 125 D HN 0.336 nan 8.370 nan 0.000 0.517 126 F N 2.614 122.538 119.950 -0.043 0.000 2.991 126 F HA 0.128 4.653 4.527 -0.003 0.000 0.355 126 F C -1.078 174.667 175.800 -0.093 0.000 1.262 126 F CA -1.163 56.730 58.000 -0.178 0.000 1.127 126 F CB 1.099 39.946 39.000 -0.254 0.000 1.447 126 F HN -0.119 nan 8.300 nan 0.000 0.584 127 K N 6.794 127.005 120.400 -0.314 0.000 2.262 127 K HA 0.519 4.838 4.320 -0.002 0.000 0.282 127 K C -0.415 175.843 176.600 -0.571 0.000 1.066 127 K CA -0.486 55.610 56.287 -0.317 0.000 0.901 127 K CB 1.507 33.897 32.500 -0.183 0.000 1.089 127 K HN 0.640 nan 8.250 nan 0.000 0.476 128 I N 4.547 124.824 120.570 -0.488 0.000 2.581 128 I HA -0.074 4.095 4.170 -0.002 0.000 0.285 128 I C 1.083 177.024 176.117 -0.294 0.000 1.129 128 I CA -0.052 60.962 61.300 -0.476 0.000 1.397 128 I CB 0.585 38.424 38.000 -0.269 0.000 1.399 128 I HN 0.678 nan 8.210 nan 0.000 0.537 129 K N 4.804 125.032 120.400 -0.288 0.000 2.078 129 K HA 0.074 4.393 4.320 -0.002 0.000 0.203 129 K C 0.362 176.891 176.600 -0.118 0.000 1.043 129 K CA 0.818 57.002 56.287 -0.172 0.000 0.960 129 K CB 0.057 32.468 32.500 -0.147 0.000 0.761 129 K HN 0.740 nan 8.250 nan 0.000 0.448 130 C N -0.370 118.860 119.300 -0.115 0.000 2.985 130 C HA 0.635 5.094 4.460 -0.002 0.000 0.332 130 C C -1.221 173.706 174.990 -0.105 0.000 1.164 130 C CA -0.805 58.161 59.018 -0.087 0.000 1.347 130 C CB 1.167 28.869 27.740 -0.064 0.000 1.764 130 C HN 0.016 nan 8.230 nan 0.000 0.489 131 V N 4.417 124.258 119.914 -0.121 0.000 2.407 131 V HA 0.802 4.921 4.120 -0.002 0.000 0.291 131 V C 0.464 176.376 176.094 -0.303 0.000 1.018 131 V CA 0.205 62.368 62.300 -0.228 0.000 0.842 131 V CB 1.271 32.961 31.823 -0.222 0.000 0.996 131 V HN 1.340 nan 8.190 nan 0.000 0.426 132 A N 5.441 128.046 122.820 -0.358 0.000 2.330 132 A HA 0.908 5.227 4.320 -0.002 0.000 0.313 132 A C -1.060 176.301 177.584 -0.372 0.000 1.124 132 A CA -0.371 51.508 52.037 -0.263 0.000 0.774 132 A CB 0.703 19.643 19.000 -0.101 0.000 1.198 132 A HN 0.602 nan 8.150 nan 0.000 0.465 133 F N 1.566 121.524 119.950 0.014 0.000 2.421 133 F HA 0.610 5.136 4.527 -0.001 0.000 0.337 133 F C 0.818 176.628 175.800 0.017 0.000 1.105 133 F CA 0.095 58.108 58.000 0.022 0.000 1.049 133 F CB 1.588 40.603 39.000 0.024 0.000 1.139 133 F HN 0.803 nan 8.300 nan 0.000 0.479 134 E N 0.000 120.301 120.200 0.168 0.000 2.725 134 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 134 E CA 0.000 56.458 56.400 0.097 0.000 0.976 134 E CB 0.000 29.733 29.700 0.055 0.000 0.812 134 E HN 0.000 nan 8.360 nan 0.000 0.440