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 1so6_1_B DATA FIRST_RESID 2 DATA SEQUENCE SLPMLQVALD NQTMDSAYET TRLIAEEVDI IEVGTILCVG EGVRAVRDLK DATA SEQUENCE ALYPHKIVLA DAKIADAGKI LSRMCFEANA DWVTVICCAD INTAKGALDV DATA SEQUENCE AKEFNGDVQI QLTGYWTWEQ AQQWRDAGIG QVVYARSRDA QAAGVAWGEA DATA SEQUENCE DITAIKRLSD MGFKVTVTGG LALEDLPLFK GIPIHVFIAG RSIRDAASPV DATA SEQUENCE EAARQFKRSI AELWG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.633 174.600 0.054 0.000 1.055 2 S CA 0.000 58.249 58.200 0.081 0.000 1.107 2 S CB 0.000 63.236 63.200 0.061 0.000 0.593 3 L N 3.084 124.331 121.223 0.041 0.000 2.410 3 L HA 0.343 4.682 4.340 -0.001 0.000 0.273 3 L C -2.081 174.694 176.870 -0.158 0.000 1.152 3 L CA -1.528 53.308 54.840 -0.007 0.000 0.855 3 L CB 0.449 42.539 42.059 0.051 0.000 1.129 3 L HN 0.428 nan 8.230 nan 0.000 0.463 4 P HA -0.005 nan 4.420 nan 0.000 0.264 4 P C -0.293 176.875 177.300 -0.220 0.000 1.179 4 P CA 0.543 63.382 63.100 -0.435 0.000 0.763 4 P CB 0.484 31.756 31.700 -0.712 0.000 0.806 5 M N 1.974 121.431 119.600 -0.238 0.000 2.267 5 M HA 0.340 4.819 4.480 -0.001 0.000 0.303 5 M C -0.016 176.219 176.300 -0.107 0.000 1.164 5 M CA -0.684 54.523 55.300 -0.156 0.000 1.060 5 M CB 0.542 33.025 32.600 -0.195 0.000 1.455 5 M HN 0.160 nan 8.290 nan 0.000 0.483 6 L N 1.617 122.794 121.223 -0.076 0.000 2.313 6 L HA 0.384 4.723 4.340 -0.001 0.000 0.283 6 L C -0.855 175.949 176.870 -0.110 0.000 1.013 6 L CA 0.037 54.834 54.840 -0.070 0.000 0.816 6 L CB 1.543 43.571 42.059 -0.052 0.000 1.236 6 L HN 0.640 nan 8.230 nan 0.000 0.419 7 Q N 3.643 123.373 119.800 -0.116 0.000 2.316 7 Q HA 0.526 4.865 4.340 -0.001 0.000 0.264 7 Q C -1.679 174.238 176.000 -0.137 0.000 0.987 7 Q CA -0.654 55.078 55.803 -0.119 0.000 0.852 7 Q CB 2.222 30.914 28.738 -0.078 0.000 1.287 7 Q HN 0.603 nan 8.270 nan 0.000 0.448 8 V N 3.522 123.351 119.914 -0.140 0.000 2.432 8 V HA 0.678 4.797 4.120 -0.001 0.000 0.275 8 V C -0.617 175.414 176.094 -0.105 0.000 1.043 8 V CA -0.209 62.010 62.300 -0.135 0.000 0.925 8 V CB 1.015 32.758 31.823 -0.134 0.000 0.985 8 V HN 0.886 nan 8.190 nan 0.000 0.466 9 A N 7.573 130.340 122.820 -0.089 0.000 2.269 9 A HA 0.615 4.934 4.320 -0.001 0.000 0.302 9 A C -0.225 177.323 177.584 -0.061 0.000 1.266 9 A CA -0.466 51.531 52.037 -0.066 0.000 0.894 9 A CB 0.095 19.065 19.000 -0.050 0.000 1.147 9 A HN 0.901 nan 8.150 nan 0.000 0.537 10 L N 3.394 124.581 121.223 -0.060 0.000 2.389 10 L HA 0.207 4.546 4.340 -0.001 0.000 0.265 10 L C -0.415 176.422 176.870 -0.055 0.000 1.167 10 L CA -0.262 54.545 54.840 -0.056 0.000 1.045 10 L CB 0.118 42.144 42.059 -0.055 0.000 1.351 10 L HN 0.567 nan 8.230 nan 0.000 0.419 11 D N 2.306 122.678 120.400 -0.047 0.000 2.896 11 D HA 0.177 4.816 4.640 -0.001 0.000 0.240 11 D C -0.142 176.131 176.300 -0.044 0.000 1.193 11 D CA 0.159 54.133 54.000 -0.043 0.000 0.983 11 D CB 0.315 41.095 40.800 -0.033 0.000 1.074 11 D HN 0.450 nan 8.370 nan 0.000 0.496 12 N N 0.482 119.148 118.700 -0.056 0.000 2.370 12 N HA 0.148 4.887 4.740 -0.001 0.000 0.303 12 N C 1.027 176.497 175.510 -0.067 0.000 1.103 12 N CA -0.458 52.555 53.050 -0.061 0.000 0.848 12 N CB 2.114 40.554 38.487 -0.079 0.000 1.235 12 N HN 0.105 nan 8.380 nan 0.000 0.496 13 Q N -0.241 119.523 119.800 -0.060 0.000 2.311 13 Q HA -0.003 4.336 4.340 -0.001 0.000 0.203 13 Q C 0.262 176.219 176.000 -0.071 0.000 0.954 13 Q CA 0.838 56.606 55.803 -0.057 0.000 0.885 13 Q CB 0.248 28.960 28.738 -0.043 0.000 0.963 13 Q HN 0.688 nan 8.270 nan 0.000 0.471 14 T N -3.797 110.702 114.554 -0.091 0.000 2.903 14 T HA 0.324 4.673 4.350 -0.001 0.000 0.299 14 T C 0.765 175.348 174.700 -0.195 0.000 1.093 14 T CA -0.831 61.200 62.100 -0.115 0.000 1.002 14 T CB 1.373 70.188 68.868 -0.087 0.000 1.127 14 T HN -0.256 nan 8.240 nan 0.000 0.488 15 M N 2.094 121.536 119.600 -0.263 0.000 2.106 15 M HA -0.094 4.385 4.480 -0.001 0.000 0.259 15 M C 2.077 177.955 176.300 -0.703 0.000 1.068 15 M CA 1.913 56.876 55.300 -0.562 0.000 1.100 15 M CB -1.403 30.877 32.600 -0.534 0.000 1.351 15 M HN 0.935 nan 8.290 nan 0.000 0.404 16 D N -1.443 118.767 120.400 -0.316 0.000 2.178 16 D HA -0.128 4.511 4.640 -0.001 0.000 0.201 16 D C 1.979 178.232 176.300 -0.079 0.000 0.980 16 D CA 1.701 55.630 54.000 -0.118 0.000 0.842 16 D CB -0.517 40.282 40.800 -0.002 0.000 0.948 16 D HN 0.357 nan 8.370 nan 0.000 0.472 17 S N 0.464 116.100 115.700 -0.107 0.000 2.368 17 S HA -0.037 4.432 4.470 -0.001 0.000 0.224 17 S C 2.235 176.796 174.600 -0.066 0.000 1.029 17 S CA 1.412 59.575 58.200 -0.062 0.000 0.988 17 S CB -0.404 62.760 63.200 -0.060 0.000 0.838 17 S HN 0.423 nan 8.310 nan 0.000 0.462 18 A N 0.387 123.118 122.820 -0.149 0.000 1.902 18 A HA -0.028 4.291 4.320 -0.001 0.000 0.217 18 A C 1.947 179.551 177.584 0.033 0.000 1.181 18 A CA 1.605 53.575 52.037 -0.110 0.000 0.623 18 A CB -1.071 17.806 19.000 -0.205 0.000 0.818 18 A HN 0.680 nan 8.150 nan 0.000 0.443 19 Y N 0.393 120.710 120.300 0.027 0.000 2.439 19 Y HA -0.060 4.489 4.550 -0.002 0.000 0.292 19 Y C 2.236 178.157 175.900 0.036 0.000 1.130 19 Y CA 0.663 58.793 58.100 0.050 0.000 1.254 19 Y CB -0.783 37.704 38.460 0.044 0.000 1.000 19 Y HN 0.493 nan 8.280 nan 0.000 0.554 20 E N -0.819 119.473 120.200 0.154 0.000 2.204 20 E HA -0.148 4.201 4.350 -0.001 0.000 0.195 20 E C 1.797 178.438 176.600 0.067 0.000 0.990 20 E CA 1.659 58.113 56.400 0.089 0.000 0.821 20 E CB -0.087 29.643 29.700 0.051 0.000 0.750 20 E HN 0.383 nan 8.360 nan 0.000 0.477 21 T N -0.017 114.573 114.554 0.060 0.000 2.814 21 T HA -0.107 4.242 4.350 -0.001 0.000 0.254 21 T C 2.234 176.951 174.700 0.028 0.000 1.037 21 T CA 1.610 63.727 62.100 0.029 0.000 1.143 21 T CB -0.326 68.543 68.868 0.003 0.000 0.866 21 T HN 0.367 nan 8.240 nan 0.000 0.431 22 T N 2.306 116.901 114.554 0.068 0.000 2.833 22 T HA -0.171 4.178 4.350 -0.001 0.000 0.269 22 T C 2.004 176.729 174.700 0.041 0.000 1.054 22 T CA 1.231 63.336 62.100 0.008 0.000 1.135 22 T CB -0.448 68.473 68.868 0.088 0.000 0.869 22 T HN 0.570 nan 8.240 nan 0.000 0.466 23 R N 1.177 121.749 120.500 0.120 0.000 2.152 23 R HA 0.095 4.434 4.340 -0.001 0.000 0.232 23 R C 2.249 178.580 176.300 0.051 0.000 1.117 23 R CA 1.317 57.477 56.100 0.101 0.000 0.981 23 R CB -0.796 29.555 30.300 0.085 0.000 0.870 23 R HN 0.401 nan 8.270 nan 0.000 0.451 24 L N 0.424 121.665 121.223 0.029 0.000 2.168 24 L HA 0.117 4.456 4.340 -0.001 0.000 0.203 24 L C 1.599 178.464 176.870 -0.009 0.000 1.078 24 L CA 0.465 55.313 54.840 0.013 0.000 0.780 24 L CB -0.052 42.016 42.059 0.014 0.000 0.939 24 L HN 0.310 nan 8.230 nan 0.000 0.451 25 I N -4.148 116.398 120.570 -0.040 0.000 4.081 25 I HA 0.389 4.558 4.170 -0.001 0.000 0.333 25 I C 1.924 177.963 176.117 -0.129 0.000 1.413 25 I CA -0.149 61.111 61.300 -0.066 0.000 1.110 25 I CB -0.584 37.380 38.000 -0.060 0.000 1.082 25 I HN -0.097 nan 8.210 nan 0.000 0.402 26 A N 1.029 123.729 122.820 -0.202 0.000 1.917 26 A HA -0.125 4.194 4.320 -0.001 0.000 0.219 26 A C 1.980 179.448 177.584 -0.194 0.000 1.182 26 A CA 1.845 53.655 52.037 -0.379 0.000 0.633 26 A CB -0.470 18.088 19.000 -0.737 0.000 0.819 26 A HN 0.443 nan 8.150 nan 0.000 0.448 27 E N -0.200 119.955 120.200 -0.075 0.000 2.489 27 E HA 0.016 4.365 4.350 -0.001 0.000 0.193 27 E C 0.791 177.379 176.600 -0.019 0.000 1.057 27 E CA 0.215 56.611 56.400 -0.007 0.000 0.866 27 E CB 0.132 29.851 29.700 0.032 0.000 0.916 27 E HN 0.624 nan 8.360 nan 0.000 0.500 28 E N 0.096 120.270 120.200 -0.042 0.000 2.498 28 E HA 0.069 4.418 4.350 -0.001 0.000 0.203 28 E C 0.892 177.467 176.600 -0.041 0.000 1.013 28 E CA -0.005 56.379 56.400 -0.027 0.000 0.927 28 E CB 1.018 30.707 29.700 -0.019 0.000 1.012 28 E HN 0.087 nan 8.360 nan 0.000 0.482 29 V N -2.425 117.445 119.914 -0.074 0.000 3.141 29 V HA 0.434 4.553 4.120 -0.001 0.000 0.312 29 V C 0.321 176.353 176.094 -0.104 0.000 1.157 29 V CA -0.803 61.442 62.300 -0.092 0.000 1.041 29 V CB 2.340 34.088 31.823 -0.126 0.000 1.071 29 V HN -0.290 nan 8.190 nan 0.000 0.441 30 D N 0.706 121.039 120.400 -0.112 0.000 2.259 30 D HA 0.279 4.918 4.640 -0.001 0.000 0.216 30 D C 0.369 176.557 176.300 -0.186 0.000 0.961 30 D CA 1.473 55.397 54.000 -0.126 0.000 0.878 30 D CB 0.638 41.369 40.800 -0.114 0.000 1.009 30 D HN 0.549 nan 8.370 nan 0.000 0.490 31 I N 1.185 121.636 120.570 -0.198 0.000 2.465 31 I HA 0.268 4.437 4.170 -0.001 0.000 0.291 31 I C -0.432 175.561 176.117 -0.207 0.000 1.014 31 I CA -0.589 60.563 61.300 -0.248 0.000 1.093 31 I CB 2.864 40.715 38.000 -0.249 0.000 1.267 31 I HN -0.293 nan 8.210 nan 0.000 0.431 32 I N 5.482 125.920 120.570 -0.220 0.000 2.307 32 I HA 0.239 4.408 4.170 -0.001 0.000 0.289 32 I C 0.189 176.223 176.117 -0.137 0.000 1.021 32 I CA -0.326 60.867 61.300 -0.178 0.000 1.224 32 I CB 1.020 38.905 38.000 -0.191 0.000 1.376 32 I HN 0.630 nan 8.210 nan 0.000 0.470 33 E N 6.908 127.044 120.200 -0.106 0.000 2.174 33 E HA 0.276 4.625 4.350 -0.001 0.000 0.282 33 E C -1.061 175.498 176.600 -0.068 0.000 0.992 33 E CA -0.691 55.662 56.400 -0.078 0.000 0.803 33 E CB 1.521 31.186 29.700 -0.058 0.000 1.090 33 E HN 0.364 nan 8.360 nan 0.000 0.396 34 V N 5.085 124.959 119.914 -0.067 0.000 2.381 34 V HA 0.189 4.308 4.120 -0.001 0.000 0.257 34 V C 1.023 177.079 176.094 -0.064 0.000 1.057 34 V CA 0.073 62.334 62.300 -0.064 0.000 1.013 34 V CB 0.250 32.031 31.823 -0.070 0.000 1.069 34 V HN 0.746 nan 8.190 nan 0.000 0.484 35 G N 3.633 112.397 108.800 -0.060 0.000 2.544 35 G HA2 0.223 4.182 3.960 -0.001 0.000 0.242 35 G HA3 0.223 4.182 3.960 -0.001 0.000 0.242 35 G C 1.060 175.926 174.900 -0.057 0.000 1.247 35 G CA 0.118 45.185 45.100 -0.055 0.000 0.840 35 G HN 0.666 nan 8.290 nan 0.000 0.578 36 T N 1.949 116.471 114.554 -0.053 0.000 2.737 36 T HA -0.185 4.164 4.350 -0.001 0.000 0.269 36 T C 2.394 177.063 174.700 -0.050 0.000 1.040 36 T CA 1.351 63.419 62.100 -0.054 0.000 1.142 36 T CB -0.173 68.665 68.868 -0.051 0.000 0.861 36 T HN 0.408 nan 8.240 nan 0.000 0.456 37 I N 0.204 120.745 120.570 -0.047 0.000 2.315 37 I HA -0.107 4.062 4.170 -0.001 0.000 0.248 37 I C 2.215 178.301 176.117 -0.052 0.000 1.117 37 I CA 0.732 62.005 61.300 -0.045 0.000 1.404 37 I CB -0.231 37.745 38.000 -0.040 0.000 1.071 37 I HN 0.163 nan 8.210 nan 0.000 0.419 38 L N 0.107 121.295 121.223 -0.059 0.000 2.109 38 L HA -0.156 4.183 4.340 -0.001 0.000 0.207 38 L C 2.487 179.317 176.870 -0.067 0.000 1.086 38 L CA 1.707 56.506 54.840 -0.070 0.000 0.760 38 L CB -0.571 41.440 42.059 -0.080 0.000 0.910 38 L HN 0.269 nan 8.230 nan 0.000 0.437 39 C N -1.644 117.617 119.300 -0.064 0.000 2.413 39 C HA -0.142 4.318 4.460 -0.001 0.000 0.276 39 C C 2.714 177.671 174.990 -0.055 0.000 1.248 39 C CA 1.035 60.014 59.018 -0.064 0.000 1.742 39 C CB -0.895 26.805 27.740 -0.067 0.000 2.017 39 C HN 0.459 nan 8.230 nan 0.000 0.481 40 V N 0.863 120.747 119.914 -0.051 0.000 2.488 40 V HA 0.019 4.138 4.120 -0.001 0.000 0.246 40 V C 2.605 178.674 176.094 -0.042 0.000 1.046 40 V CA 2.136 64.410 62.300 -0.043 0.000 1.053 40 V CB -1.312 30.488 31.823 -0.039 0.000 0.679 40 V HN 0.630 nan 8.190 nan 0.000 0.458 41 G N -0.518 108.254 108.800 -0.047 0.000 2.404 41 G HA2 -0.163 3.796 3.960 -0.001 0.000 0.215 41 G HA3 -0.163 3.796 3.960 -0.001 0.000 0.215 41 G C 1.435 176.306 174.900 -0.048 0.000 1.174 41 G CA 0.707 45.779 45.100 -0.047 0.000 0.780 41 G HN 0.494 nan 8.290 nan 0.000 0.537 42 E N -0.123 120.044 120.200 -0.055 0.000 2.465 42 E HA 0.270 4.619 4.350 -0.001 0.000 0.209 42 E C 1.428 178.000 176.600 -0.046 0.000 0.951 42 E CA 0.541 56.908 56.400 -0.054 0.000 0.997 42 E CB 1.051 30.709 29.700 -0.070 0.000 1.025 42 E HN 0.435 nan 8.360 nan 0.000 0.500 43 G N 0.995 109.766 108.800 -0.048 0.000 2.741 43 G HA2 -0.311 3.648 3.960 -0.001 0.000 0.222 43 G HA3 -0.311 3.648 3.960 -0.001 0.000 0.222 43 G C 0.623 175.493 174.900 -0.051 0.000 1.364 43 G CA -0.145 44.927 45.100 -0.046 0.000 0.866 43 G HN 0.144 nan 8.290 nan 0.000 0.555 44 V N 1.663 121.546 119.914 -0.051 0.000 3.305 44 V HA -0.031 4.088 4.120 -0.001 0.000 0.269 44 V C 2.863 178.926 176.094 -0.051 0.000 1.157 44 V CA 2.624 64.887 62.300 -0.062 0.000 1.157 44 V CB -0.758 31.023 31.823 -0.069 0.000 0.772 44 V HN 0.846 nan 8.190 nan 0.000 0.498 45 R N 0.722 121.200 120.500 -0.037 0.000 2.159 45 R HA -0.086 4.253 4.340 -0.001 0.000 0.237 45 R C 2.050 178.338 176.300 -0.020 0.000 1.131 45 R CA 1.708 57.794 56.100 -0.024 0.000 0.982 45 R CB -0.846 29.444 30.300 -0.016 0.000 0.868 45 R HN 0.424 nan 8.270 nan 0.000 0.453 46 A N 1.286 124.085 122.820 -0.035 0.000 1.933 46 A HA -0.048 4.271 4.320 -0.001 0.000 0.218 46 A C 2.346 179.920 177.584 -0.017 0.000 1.175 46 A CA 1.492 53.509 52.037 -0.033 0.000 0.628 46 A CB -0.414 18.550 19.000 -0.061 0.000 0.814 46 A HN 0.190 nan 8.150 nan 0.000 0.444 47 V N -0.122 119.766 119.914 -0.043 0.000 2.307 47 V HA -0.235 3.884 4.120 -0.001 0.000 0.245 47 V C 2.629 178.702 176.094 -0.036 0.000 1.045 47 V CA 2.234 64.500 62.300 -0.056 0.000 1.024 47 V CB -0.783 30.978 31.823 -0.102 0.000 0.651 47 V HN 0.668 nan 8.190 nan 0.000 0.449 48 R N 0.073 120.554 120.500 -0.032 0.000 2.083 48 R HA -0.210 4.129 4.340 -0.001 0.000 0.237 48 R C 2.066 178.363 176.300 -0.005 0.000 1.137 48 R CA 2.299 58.387 56.100 -0.020 0.000 0.951 48 R CB -0.387 29.903 30.300 -0.017 0.000 0.851 48 R HN 0.506 nan 8.270 nan 0.000 0.434 49 D N 0.351 120.763 120.400 0.019 0.000 2.117 49 D HA -0.146 4.493 4.640 -0.001 0.000 0.197 49 D C 1.974 178.303 176.300 0.048 0.000 0.987 49 D CA 1.096 55.124 54.000 0.047 0.000 0.829 49 D CB -0.140 40.738 40.800 0.130 0.000 0.961 49 D HN 0.258 nan 8.370 nan 0.000 0.460 50 L N 0.159 121.438 121.223 0.093 0.000 2.093 50 L HA -0.135 4.204 4.340 -0.001 0.000 0.208 50 L C 2.259 179.170 176.870 0.068 0.000 1.085 50 L CA 0.881 55.807 54.840 0.144 0.000 0.755 50 L CB -0.168 41.998 42.059 0.177 0.000 0.904 50 L HN -0.067 nan 8.230 nan 0.000 0.435 51 K N 0.505 120.914 120.400 0.015 0.000 2.147 51 K HA -0.108 4.211 4.320 -0.001 0.000 0.205 51 K C 1.971 178.545 176.600 -0.042 0.000 1.049 51 K CA 1.414 57.693 56.287 -0.013 0.000 0.936 51 K CB -0.230 32.254 32.500 -0.025 0.000 0.722 51 K HN 0.238 nan 8.250 nan 0.000 0.446 52 A N 0.342 123.125 122.820 -0.062 0.000 1.930 52 A HA -0.055 4.264 4.320 -0.001 0.000 0.217 52 A C 2.127 179.607 177.584 -0.174 0.000 1.175 52 A CA 1.309 53.293 52.037 -0.088 0.000 0.627 52 A CB -0.552 18.405 19.000 -0.072 0.000 0.815 52 A HN 0.303 nan 8.150 nan 0.000 0.443 53 L N -2.403 118.631 121.223 -0.315 0.000 2.093 53 L HA -0.111 4.228 4.340 -0.001 0.000 0.208 53 L C 0.416 176.877 176.870 -0.681 0.000 1.085 53 L CA 0.890 55.330 54.840 -0.666 0.000 0.755 53 L CB -0.169 41.206 42.059 -1.140 0.000 0.904 53 L HN 0.512 nan 8.230 nan 0.000 0.435 54 Y N -1.615 118.644 120.300 -0.069 0.000 2.470 54 Y HA 0.257 4.807 4.550 -0.001 0.000 0.352 54 Y C -1.732 174.017 175.900 -0.251 0.000 0.967 54 Y CA -2.532 55.462 58.100 -0.178 0.000 1.121 54 Y CB -0.254 38.062 38.460 -0.241 0.000 1.149 54 Y HN -0.027 nan 8.280 nan 0.000 0.641 55 P HA -0.169 nan 4.420 nan 0.000 0.226 55 P C 1.085 178.398 177.300 0.021 0.000 1.153 55 P CA 1.632 64.742 63.100 0.015 0.000 0.777 55 P CB 0.128 31.858 31.700 0.050 0.000 0.794 56 H N -1.807 117.276 119.070 0.022 0.000 2.548 56 H HA 0.212 4.767 4.556 -0.002 0.000 0.268 56 H C 0.381 175.700 175.328 -0.015 0.000 0.975 56 H CA 0.247 56.299 56.048 0.006 0.000 1.195 56 H CB -0.175 29.594 29.762 0.012 0.000 1.397 56 H HN -0.050 nan 8.280 nan 0.000 0.572 57 K N 1.513 121.660 120.400 -0.422 0.000 2.098 57 K HA 0.344 4.663 4.320 -0.001 0.000 0.258 57 K C 0.186 176.636 176.600 -0.251 0.000 0.973 57 K CA -0.949 55.142 56.287 -0.328 0.000 0.898 57 K CB 1.951 34.219 32.500 -0.387 0.000 1.057 57 K HN 0.088 nan 8.250 nan 0.000 0.447 58 I N 1.877 122.268 120.570 -0.299 0.000 2.533 58 I HA -0.012 4.157 4.170 -0.001 0.000 0.284 58 I C -0.026 175.857 176.117 -0.391 0.000 1.109 58 I CA -0.206 60.835 61.300 -0.433 0.000 1.412 58 I CB 0.526 38.105 38.000 -0.702 0.000 1.396 58 I HN -0.030 nan 8.210 nan 0.000 0.543 59 V N 8.000 127.718 119.914 -0.327 0.000 2.409 59 V HA 0.343 4.462 4.120 -0.001 0.000 0.291 59 V C -0.225 175.736 176.094 -0.222 0.000 1.020 59 V CA -0.638 61.526 62.300 -0.227 0.000 0.848 59 V CB 1.781 33.522 31.823 -0.137 0.000 0.990 59 V HN 0.470 nan 8.190 nan 0.000 0.430 60 L N 5.060 126.185 121.223 -0.164 0.000 2.282 60 L HA 0.828 5.167 4.340 -0.001 0.000 0.288 60 L C 0.472 177.298 176.870 -0.073 0.000 1.033 60 L CA -0.258 54.550 54.840 -0.054 0.000 0.807 60 L CB 1.245 43.333 42.059 0.048 0.000 1.209 60 L HN 0.717 nan 8.230 nan 0.000 0.423 61 A N 3.351 126.108 122.820 -0.105 0.000 2.316 61 A HA 0.219 4.538 4.320 -0.001 0.000 0.311 61 A C -0.297 177.228 177.584 -0.099 0.000 1.339 61 A CA -0.456 51.503 52.037 -0.130 0.000 0.960 61 A CB 0.038 18.911 19.000 -0.211 0.000 1.152 61 A HN 0.722 nan 8.150 nan 0.000 0.547 62 D N 3.347 123.700 120.400 -0.077 0.000 2.619 62 D HA 0.419 5.058 4.640 -0.001 0.000 0.224 62 D C 1.077 177.331 176.300 -0.077 0.000 1.133 62 D CA 0.509 54.469 54.000 -0.068 0.000 1.017 62 D CB 0.323 41.091 40.800 -0.054 0.000 1.077 62 D HN 0.456 nan 8.370 nan 0.000 0.503 63 A N 2.406 125.173 122.820 -0.089 0.000 2.132 63 A HA 0.036 4.355 4.320 -0.001 0.000 0.213 63 A C 1.135 178.674 177.584 -0.077 0.000 1.154 63 A CA 0.085 52.071 52.037 -0.085 0.000 0.753 63 A CB -0.189 18.752 19.000 -0.099 0.000 0.826 63 A HN 0.511 nan 8.150 nan 0.000 0.469 64 K N -0.367 119.983 120.400 -0.084 0.000 3.148 64 K HA -0.159 4.160 4.320 -0.001 0.000 0.267 64 K C -0.785 175.770 176.600 -0.075 0.000 0.996 64 K CA 0.469 56.704 56.287 -0.087 0.000 0.737 64 K CB -1.689 30.765 32.500 -0.078 0.000 1.308 64 K HN 0.628 nan 8.250 nan 0.000 0.470 65 I N 0.474 120.999 120.570 -0.074 0.000 2.741 65 I HA -0.155 4.014 4.170 -0.001 0.000 0.288 65 I C 1.562 177.649 176.117 -0.050 0.000 1.192 65 I CA 0.704 61.970 61.300 -0.056 0.000 1.426 65 I CB 0.759 38.730 38.000 -0.048 0.000 1.367 65 I HN 0.430 nan 8.210 nan 0.000 0.563 66 A N 4.320 127.119 122.820 -0.034 0.000 2.259 66 A HA 0.201 4.521 4.320 -0.001 0.000 0.213 66 A C 0.283 177.863 177.584 -0.006 0.000 1.209 66 A CA 0.362 52.386 52.037 -0.022 0.000 0.910 66 A CB 0.186 19.175 19.000 -0.019 0.000 0.946 66 A HN 0.731 nan 8.150 nan 0.000 0.497 67 D N -3.662 116.735 120.400 -0.006 0.000 2.692 67 D HA 0.461 5.101 4.640 -0.001 0.000 0.290 67 D C -0.323 175.980 176.300 0.004 0.000 1.281 67 D CA 0.525 54.527 54.000 0.004 0.000 0.804 67 D CB 1.143 41.946 40.800 0.005 0.000 1.331 67 D HN 0.970 nan 8.370 nan 0.000 0.432 68 A N 0.271 123.097 122.820 0.011 0.000 2.610 68 A HA -0.043 4.276 4.320 -0.001 0.000 0.299 68 A C 1.469 179.063 177.584 0.017 0.000 1.487 68 A CA 1.925 53.970 52.037 0.014 0.000 0.743 68 A CB -2.129 16.875 19.000 0.008 0.000 1.070 68 A HN 0.876 nan 8.150 nan 0.000 0.439 69 G N -0.124 108.689 108.800 0.022 0.000 2.446 69 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.217 69 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.217 69 G C 1.416 176.345 174.900 0.049 0.000 1.168 69 G CA 1.252 46.370 45.100 0.030 0.000 0.771 69 G HN 0.768 nan 8.290 nan 0.000 0.551 70 K N -0.055 120.375 120.400 0.050 0.000 2.057 70 K HA 0.065 4.384 4.320 -0.001 0.000 0.206 70 K C 2.471 179.113 176.600 0.069 0.000 1.050 70 K CA 0.940 57.267 56.287 0.067 0.000 0.935 70 K CB -0.227 32.307 32.500 0.057 0.000 0.715 70 K HN 0.341 nan 8.250 nan 0.000 0.439 71 I N 1.201 121.799 120.570 0.047 0.000 2.163 71 I HA -0.279 3.890 4.170 -0.001 0.000 0.240 71 I C 2.342 178.475 176.117 0.027 0.000 1.081 71 I CA 1.289 62.612 61.300 0.038 0.000 1.353 71 I CB -0.276 37.739 38.000 0.024 0.000 1.054 71 I HN 0.093 nan 8.210 nan 0.000 0.407 72 L N -0.376 120.856 121.223 0.015 0.000 2.072 72 L HA -0.173 4.166 4.340 -0.001 0.000 0.205 72 L C 2.771 179.631 176.870 -0.016 0.000 1.079 72 L CA 1.007 55.840 54.840 -0.011 0.000 0.752 72 L CB -0.480 41.566 42.059 -0.022 0.000 0.906 72 L HN 0.219 nan 8.230 nan 0.000 0.436 73 S N -0.051 115.670 115.700 0.035 0.000 2.359 73 S HA -0.289 4.180 4.470 -0.001 0.000 0.223 73 S C 2.186 176.874 174.600 0.147 0.000 1.039 73 S CA 1.785 60.052 58.200 0.111 0.000 1.042 73 S CB -0.189 63.146 63.200 0.224 0.000 0.915 73 S HN 0.306 nan 8.310 nan 0.000 0.439 74 R N -0.117 120.461 120.500 0.130 0.000 2.096 74 R HA -0.022 4.317 4.340 -0.001 0.000 0.235 74 R C 2.445 178.739 176.300 -0.011 0.000 1.127 74 R CA 1.655 57.816 56.100 0.100 0.000 0.968 74 R CB -0.271 30.113 30.300 0.139 0.000 0.861 74 R HN 0.467 nan 8.270 nan 0.000 0.440 75 M N -0.591 118.994 119.600 -0.024 0.000 2.108 75 M HA -0.253 4.226 4.480 -0.001 0.000 0.261 75 M C 2.463 178.686 176.300 -0.127 0.000 1.066 75 M CA 1.558 56.823 55.300 -0.058 0.000 1.107 75 M CB -0.188 32.383 32.600 -0.049 0.000 1.356 75 M HN 0.323 nan 8.290 nan 0.000 0.406 76 C N -0.652 118.528 119.300 -0.200 0.000 2.476 76 C HA -0.088 4.371 4.460 -0.001 0.000 0.278 76 C C 2.474 177.200 174.990 -0.440 0.000 1.274 76 C CA 0.420 59.236 59.018 -0.336 0.000 1.713 76 C CB -1.010 26.445 27.740 -0.476 0.000 2.039 76 C HN 0.436 nan 8.230 nan 0.000 0.484 77 F N 1.265 120.993 119.950 -0.369 0.000 2.186 77 F HA -0.074 4.452 4.527 -0.002 0.000 0.299 77 F C 2.376 177.721 175.800 -0.759 0.000 1.090 77 F CA 1.369 58.955 58.000 -0.689 0.000 1.307 77 F CB -0.795 37.512 39.000 -1.155 0.000 1.019 77 F HN 0.318 nan 8.300 nan 0.000 0.489 78 E N -0.211 119.762 120.200 -0.378 0.000 2.265 78 E HA -0.140 4.209 4.350 -0.001 0.000 0.196 78 E C 1.997 178.565 176.600 -0.054 0.000 0.996 78 E CA 0.783 57.118 56.400 -0.108 0.000 0.832 78 E CB -0.203 29.498 29.700 0.003 0.000 0.756 78 E HN 0.329 nan 8.360 nan 0.000 0.491 79 A N 0.581 123.340 122.820 -0.101 0.000 2.259 79 A HA 0.017 4.336 4.320 -0.001 0.000 0.208 79 A C 0.149 177.692 177.584 -0.068 0.000 1.201 79 A CA 0.371 52.364 52.037 -0.075 0.000 0.824 79 A CB -0.401 18.543 19.000 -0.093 0.000 0.838 79 A HN 0.407 nan 8.150 nan 0.000 0.485 80 N N -2.560 116.104 118.700 -0.060 0.000 2.869 80 N HA -0.137 4.602 4.740 -0.001 0.000 0.249 80 N C 0.164 175.654 175.510 -0.033 0.000 1.104 80 N CA 0.199 53.245 53.050 -0.006 0.000 0.760 80 N CB -1.757 36.738 38.487 0.013 0.000 1.108 80 N HN 0.711 nan 8.380 nan 0.000 0.555 81 A N 0.080 122.824 122.820 -0.128 0.000 2.466 81 A HA 0.162 4.481 4.320 -0.001 0.000 0.238 81 A C 1.003 178.592 177.584 0.008 0.000 1.074 81 A CA 0.425 52.349 52.037 -0.187 0.000 0.774 81 A CB 0.365 19.074 19.000 -0.484 0.000 1.015 81 A HN 0.269 nan 8.150 nan 0.000 0.498 82 D N -0.258 120.138 120.400 -0.008 0.000 2.369 82 D HA 0.037 4.676 4.640 -0.001 0.000 0.231 82 D C -0.342 176.234 176.300 0.460 0.000 0.967 82 D CA 0.977 55.057 54.000 0.134 0.000 0.905 82 D CB 0.133 40.812 40.800 -0.201 0.000 1.044 82 D HN 0.616 nan 8.370 nan 0.000 0.487 83 W N 1.265 122.598 121.300 0.055 0.000 2.781 83 W HA 0.475 5.134 4.660 -0.002 0.000 0.345 83 W C -0.230 176.210 176.519 -0.133 0.000 1.085 83 W CA -1.339 56.035 57.345 0.047 0.000 1.198 83 W CB 0.889 30.357 29.460 0.014 0.000 1.423 83 W HN -0.354 nan 8.180 nan 0.000 0.532 84 V N -0.737 119.252 119.914 0.126 0.000 2.925 84 V HA 0.868 4.988 4.120 -0.001 0.000 0.311 84 V C -0.223 175.852 176.094 -0.030 0.000 1.104 84 V CA -1.032 61.231 62.300 -0.061 0.000 0.954 84 V CB 1.239 32.944 31.823 -0.197 0.000 1.022 84 V HN 0.555 nan 8.190 nan 0.000 0.427 85 T N 0.753 115.263 114.554 -0.072 0.000 2.875 85 T HA 0.801 5.151 4.350 -0.001 0.000 0.284 85 T C -0.447 174.180 174.700 -0.122 0.000 0.995 85 T CA -0.687 61.346 62.100 -0.110 0.000 1.060 85 T CB 1.521 70.320 68.868 -0.113 0.000 0.967 85 T HN 0.996 nan 8.240 nan 0.000 0.476 86 V N 3.499 123.311 119.914 -0.169 0.000 2.487 86 V HA 0.407 4.526 4.120 -0.001 0.000 0.298 86 V C 0.025 175.985 176.094 -0.224 0.000 1.028 86 V CA -1.033 61.167 62.300 -0.167 0.000 0.860 86 V CB 1.477 33.199 31.823 -0.169 0.000 0.991 86 V HN 0.969 nan 8.190 nan 0.000 0.427 87 I N 5.145 125.617 120.570 -0.163 0.000 2.634 87 I HA 0.074 4.243 4.170 -0.001 0.000 0.284 87 I C 1.709 177.724 176.117 -0.171 0.000 1.124 87 I CA 0.237 61.438 61.300 -0.163 0.000 1.417 87 I CB 1.080 39.022 38.000 -0.097 0.000 1.396 87 I HN 0.974 nan 8.210 nan 0.000 0.571 88 C N 4.256 123.434 119.300 -0.203 0.000 2.410 88 C HA -0.176 4.283 4.460 -0.001 0.000 0.281 88 C C 2.708 177.787 174.990 0.148 0.000 1.318 88 C CA 0.654 59.591 59.018 -0.136 0.000 1.776 88 C CB -2.546 25.129 27.740 -0.108 0.000 1.942 88 C HN 0.933 nan 8.230 nan 0.000 0.508 89 C N 1.631 120.984 119.300 0.088 0.000 2.522 89 C HA 0.561 5.020 4.460 -0.001 0.000 0.271 89 C C 1.747 176.794 174.990 0.094 0.000 1.425 89 C CA -0.706 58.379 59.018 0.113 0.000 1.751 89 C CB -2.207 25.576 27.740 0.072 0.000 1.775 89 C HN 0.803 nan 8.230 nan 0.000 0.557 90 A N 1.743 124.600 122.820 0.061 0.000 2.587 90 A HA 0.221 4.540 4.320 -0.001 0.000 0.233 90 A C 0.184 177.824 177.584 0.094 0.000 1.049 90 A CA 0.513 52.580 52.037 0.051 0.000 0.754 90 A CB -0.235 18.772 19.000 0.012 0.000 0.977 90 A HN 0.724 nan 8.150 nan 0.000 0.509 91 D N 0.945 121.388 120.400 0.071 0.000 2.506 91 D HA 0.001 4.640 4.640 -0.001 0.000 0.234 91 D C 1.092 177.452 176.300 0.099 0.000 1.143 91 D CA 0.238 54.284 54.000 0.077 0.000 0.871 91 D CB 0.264 41.096 40.800 0.052 0.000 1.190 91 D HN 0.429 nan 8.370 nan 0.000 0.459 92 I N 3.287 123.925 120.570 0.113 0.000 2.335 92 I HA -0.250 3.919 4.170 -0.001 0.000 0.251 92 I C 1.446 177.624 176.117 0.102 0.000 1.129 92 I CA 1.422 62.805 61.300 0.139 0.000 1.402 92 I CB -0.335 37.736 38.000 0.119 0.000 1.069 92 I HN 0.477 nan 8.210 nan 0.000 0.424 93 N N -0.341 118.402 118.700 0.072 0.000 2.309 93 N HA -0.114 4.625 4.740 -0.001 0.000 0.182 93 N C 1.703 177.243 175.510 0.050 0.000 1.018 93 N CA 1.689 54.772 53.050 0.056 0.000 0.876 93 N CB -0.381 38.132 38.487 0.044 0.000 0.972 93 N HN 0.410 nan 8.380 nan 0.000 0.434 94 T N 1.330 115.913 114.554 0.049 0.000 2.708 94 T HA -0.061 4.288 4.350 -0.001 0.000 0.266 94 T C 2.096 176.816 174.700 0.033 0.000 1.037 94 T CA 1.365 63.487 62.100 0.036 0.000 1.146 94 T CB -0.247 68.638 68.868 0.028 0.000 0.865 94 T HN 0.318 nan 8.240 nan 0.000 0.435 95 A N 1.613 124.457 122.820 0.041 0.000 1.902 95 A HA -0.111 4.208 4.320 -0.001 0.000 0.217 95 A C 2.285 179.892 177.584 0.039 0.000 1.181 95 A CA 1.518 53.568 52.037 0.021 0.000 0.623 95 A CB -0.422 18.602 19.000 0.041 0.000 0.818 95 A HN 0.405 nan 8.150 nan 0.000 0.443 96 K N -0.945 119.491 120.400 0.060 0.000 2.057 96 K HA -0.094 4.225 4.320 -0.001 0.000 0.206 96 K C 2.162 178.788 176.600 0.044 0.000 1.050 96 K CA 1.043 57.363 56.287 0.055 0.000 0.935 96 K CB -0.434 32.101 32.500 0.058 0.000 0.715 96 K HN 0.476 nan 8.250 nan 0.000 0.439 97 G N 1.085 109.912 108.800 0.044 0.000 2.418 97 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.217 97 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.217 97 G C 1.605 176.539 174.900 0.057 0.000 1.158 97 G CA 1.026 46.154 45.100 0.045 0.000 0.771 97 G HN 0.360 nan 8.290 nan 0.000 0.545 98 A N 0.396 123.251 122.820 0.059 0.000 1.877 98 A HA 0.024 4.343 4.320 -0.001 0.000 0.216 98 A C 2.365 180.004 177.584 0.091 0.000 1.186 98 A CA 1.718 53.808 52.037 0.089 0.000 0.620 98 A CB -0.516 18.524 19.000 0.067 0.000 0.822 98 A HN 0.394 nan 8.150 nan 0.000 0.443 99 L N 0.282 121.536 121.223 0.052 0.000 2.046 99 L HA -0.179 4.160 4.340 -0.001 0.000 0.208 99 L C 1.683 178.559 176.870 0.009 0.000 1.077 99 L CA 2.416 57.274 54.840 0.029 0.000 0.747 99 L CB -0.754 41.317 42.059 0.021 0.000 0.896 99 L HN 0.376 nan 8.230 nan 0.000 0.432 100 D N -0.961 119.450 120.400 0.019 0.000 2.123 100 D HA -0.169 4.470 4.640 -0.001 0.000 0.196 100 D C 2.319 178.620 176.300 0.002 0.000 0.992 100 D CA 1.644 55.649 54.000 0.008 0.000 0.833 100 D CB -0.310 40.501 40.800 0.019 0.000 0.954 100 D HN 0.278 nan 8.370 nan 0.000 0.455 101 V N 1.623 121.557 119.914 0.034 0.000 2.307 101 V HA -0.223 3.897 4.120 -0.001 0.000 0.245 101 V C 2.622 178.674 176.094 -0.069 0.000 1.045 101 V CA 1.688 64.032 62.300 0.073 0.000 1.024 101 V CB -0.901 31.022 31.823 0.166 0.000 0.651 101 V HN 0.176 nan 8.190 nan 0.000 0.449 102 A N -0.102 122.567 122.820 -0.252 0.000 1.927 102 A HA -0.327 3.992 4.320 -0.001 0.000 0.220 102 A C 2.289 179.678 177.584 -0.324 0.000 1.185 102 A CA 2.470 54.126 52.037 -0.634 0.000 0.639 102 A CB -0.515 18.355 19.000 -0.216 0.000 0.820 102 A HN 0.566 nan 8.150 nan 0.000 0.451 103 K N -0.512 119.802 120.400 -0.143 0.000 2.097 103 K HA -0.110 4.209 4.320 -0.001 0.000 0.205 103 K C 1.899 178.435 176.600 -0.106 0.000 1.050 103 K CA 1.400 57.633 56.287 -0.090 0.000 0.938 103 K CB -0.161 32.306 32.500 -0.054 0.000 0.718 103 K HN 0.644 nan 8.250 nan 0.000 0.442 104 E N -0.259 119.863 120.200 -0.129 0.000 2.209 104 E HA -0.172 4.177 4.350 -0.001 0.000 0.196 104 E C 0.982 177.348 176.600 -0.389 0.000 0.993 104 E CA 0.994 57.248 56.400 -0.243 0.000 0.819 104 E CB -0.042 29.470 29.700 -0.313 0.000 0.745 104 E HN 0.289 nan 8.360 nan 0.000 0.477 105 F N 0.410 120.221 119.950 -0.232 0.000 2.664 105 F HA 0.181 4.707 4.527 -0.002 0.000 0.303 105 F C 0.344 176.071 175.800 -0.122 0.000 1.092 105 F CA -0.307 57.581 58.000 -0.186 0.000 1.305 105 F CB 0.253 39.077 39.000 -0.295 0.000 1.054 105 F HN -0.161 nan 8.300 nan 0.000 0.565 106 N N 0.720 119.420 118.700 0.001 0.000 2.721 106 N HA -0.159 4.580 4.740 -0.001 0.000 0.249 106 N C 0.368 175.929 175.510 0.085 0.000 1.072 106 N CA 0.876 53.944 53.050 0.031 0.000 0.710 106 N CB -1.229 37.284 38.487 0.043 0.000 0.993 106 N HN 0.501 nan 8.380 nan 0.000 0.547 107 G N -1.094 107.724 108.800 0.030 0.000 2.828 107 G HA2 0.590 4.549 3.960 -0.001 0.000 0.244 107 G HA3 0.590 4.549 3.960 -0.001 0.000 0.244 107 G C -0.812 174.190 174.900 0.171 0.000 1.365 107 G CA 0.060 45.270 45.100 0.182 0.000 1.041 107 G HN 0.160 nan 8.290 nan 0.000 0.560 108 D N -2.529 118.083 120.400 0.353 0.000 2.599 108 D HA 0.531 5.170 4.640 -0.001 0.000 0.252 108 D C -1.119 175.273 176.300 0.153 0.000 1.232 108 D CA -0.259 53.818 54.000 0.130 0.000 0.819 108 D CB 2.335 43.075 40.800 -0.100 0.000 1.401 108 D HN 0.228 nan 8.370 nan 0.000 0.429 109 V N 1.933 121.844 119.914 -0.006 0.000 2.628 109 V HA 0.493 4.612 4.120 -0.001 0.000 0.306 109 V C -0.486 175.498 176.094 -0.184 0.000 1.045 109 V CA -0.603 61.676 62.300 -0.036 0.000 0.905 109 V CB 1.753 33.568 31.823 -0.014 0.000 0.997 109 V HN 0.442 nan 8.190 nan 0.000 0.436 110 Q N 3.951 123.626 119.800 -0.208 0.000 2.337 110 Q HA 0.573 4.912 4.340 -0.001 0.000 0.266 110 Q C -1.214 174.582 176.000 -0.341 0.000 1.023 110 Q CA -0.831 54.798 55.803 -0.290 0.000 0.829 110 Q CB 2.769 31.344 28.738 -0.271 0.000 1.306 110 Q HN 0.476 nan 8.270 nan 0.000 0.449 111 I N 2.568 122.837 120.570 -0.502 0.000 2.352 111 I HA 0.077 4.246 4.170 -0.001 0.000 0.290 111 I C 0.076 175.832 176.117 -0.602 0.000 1.036 111 I CA -0.099 60.783 61.300 -0.697 0.000 1.336 111 I CB 1.025 38.261 38.000 -1.273 0.000 1.407 111 I HN 0.680 nan 8.210 nan 0.000 0.497 112 Q N 6.771 126.295 119.800 -0.460 0.000 2.349 112 Q HA 0.349 4.688 4.340 -0.001 0.000 0.254 112 Q C -1.057 174.707 176.000 -0.394 0.000 0.980 112 Q CA -0.277 55.316 55.803 -0.350 0.000 0.924 112 Q CB 0.751 29.352 28.738 -0.228 0.000 1.209 112 Q HN 0.536 nan 8.270 nan 0.000 0.445 113 L N 5.039 126.000 121.223 -0.436 0.000 2.363 113 L HA 0.623 4.963 4.340 -0.001 0.000 0.286 113 L C 0.264 176.990 176.870 -0.239 0.000 1.106 113 L CA 0.254 54.798 54.840 -0.494 0.000 0.859 113 L CB -0.217 41.413 42.059 -0.715 0.000 1.223 113 L HN 0.902 nan 8.230 nan 0.000 0.446 114 T N 0.353 114.845 114.554 -0.103 0.000 2.886 114 T HA 0.571 4.920 4.350 -0.001 0.000 0.341 114 T C 0.007 174.707 174.700 -0.000 0.000 1.839 114 T CA -0.010 62.075 62.100 -0.024 0.000 1.052 114 T CB 0.948 69.762 68.868 -0.090 0.000 1.715 114 T HN 0.824 nan 8.240 nan 0.000 0.504 115 G N -1.173 107.634 108.800 0.013 0.000 2.445 115 G HA2 0.604 4.563 3.960 -0.001 0.000 0.212 115 G HA3 0.604 4.563 3.960 -0.001 0.000 0.212 115 G C 0.265 175.208 174.900 0.072 0.000 1.217 115 G CA 0.390 45.510 45.100 0.033 0.000 1.002 115 G HN 2.451 nan 8.290 nan 0.000 0.574 116 Y N 0.235 120.578 120.300 0.070 0.000 2.323 116 Y HA 0.730 5.279 4.550 -0.001 0.000 0.331 116 Y C 0.608 176.602 175.900 0.157 0.000 1.092 116 Y CA -0.111 57.997 58.100 0.013 0.000 1.150 116 Y CB 0.940 39.393 38.460 -0.012 0.000 1.200 116 Y HN 1.593 nan 8.280 nan 0.000 0.472 117 W N 2.381 123.631 121.300 -0.083 0.000 3.059 117 W HA 0.580 5.239 4.660 -0.002 0.000 0.329 117 W C -1.074 175.320 176.519 -0.210 0.000 1.246 117 W CA -0.393 56.896 57.345 -0.094 0.000 1.190 117 W CB 1.027 30.488 29.460 0.000 0.000 1.423 117 W HN 1.191 nan 8.180 nan 0.000 0.571 118 T N -2.914 111.623 114.554 -0.028 0.000 2.916 118 T HA 0.408 4.757 4.350 -0.001 0.000 0.292 118 T C -0.160 174.464 174.700 -0.125 0.000 1.064 118 T CA -0.458 61.501 62.100 -0.236 0.000 1.011 118 T CB 2.181 70.996 68.868 -0.087 0.000 1.152 118 T HN 0.545 nan 8.240 nan 0.000 0.510 119 W N 0.100 121.423 121.300 0.038 0.000 2.402 119 W HA 0.130 4.789 4.660 -0.002 0.000 0.286 119 W C 2.940 179.474 176.519 0.025 0.000 1.221 119 W CA 1.082 58.495 57.345 0.114 0.000 1.257 119 W CB -0.489 29.014 29.460 0.072 0.000 1.120 119 W HN 1.026 nan 8.180 nan 0.000 0.551 120 E N 0.784 121.076 120.200 0.153 0.000 2.077 120 E HA -0.258 4.091 4.350 -0.001 0.000 0.193 120 E C 1.590 178.124 176.600 -0.110 0.000 0.989 120 E CA 1.785 58.208 56.400 0.038 0.000 0.800 120 E CB -0.974 28.737 29.700 0.018 0.000 0.746 120 E HN 0.554 nan 8.360 nan 0.000 0.452 121 Q N -0.502 119.158 119.800 -0.232 0.000 2.096 121 Q HA -0.081 4.259 4.340 -0.001 0.000 0.204 121 Q C 2.642 177.918 176.000 -1.207 0.000 0.982 121 Q CA 1.664 57.094 55.803 -0.622 0.000 0.850 121 Q CB -0.320 28.074 28.738 -0.574 0.000 0.901 121 Q HN 0.617 nan 8.270 nan 0.000 0.422 122 A N 0.570 122.908 122.820 -0.803 0.000 1.883 122 A HA -0.310 4.009 4.320 -0.001 0.000 0.217 122 A C 2.034 179.672 177.584 0.090 0.000 1.186 122 A CA 1.863 53.717 52.037 -0.304 0.000 0.624 122 A CB -0.652 18.549 19.000 0.334 0.000 0.822 122 A HN 0.307 nan 8.150 nan 0.000 0.444 123 Q N -0.300 119.531 119.800 0.051 0.000 2.124 123 Q HA -0.189 4.150 4.340 -0.001 0.000 0.202 123 Q C 2.146 178.149 176.000 0.005 0.000 0.977 123 Q CA 2.135 57.972 55.803 0.057 0.000 0.850 123 Q CB -0.392 28.379 28.738 0.054 0.000 0.901 123 Q HN 0.766 nan 8.270 nan 0.000 0.429 124 Q N -1.289 118.449 119.800 -0.104 0.000 2.084 124 Q HA -0.178 4.161 4.340 -0.001 0.000 0.202 124 Q C 1.699 177.751 176.000 0.087 0.000 0.978 124 Q CA 1.469 57.237 55.803 -0.058 0.000 0.844 124 Q CB -0.261 28.398 28.738 -0.133 0.000 0.898 124 Q HN 0.530 nan 8.270 nan 0.000 0.426 125 W N 0.898 122.281 121.300 0.139 0.000 2.335 125 W HA -0.151 4.508 4.660 -0.002 0.000 0.311 125 W C 2.128 178.739 176.519 0.152 0.000 1.213 125 W CA 0.623 58.066 57.345 0.164 0.000 1.274 125 W CB -0.822 28.775 29.460 0.228 0.000 1.148 125 W HN 0.173 nan 8.180 nan 0.000 0.498 126 R N 0.519 121.205 120.500 0.309 0.000 2.073 126 R HA -0.121 4.218 4.340 -0.001 0.000 0.234 126 R C 1.571 177.891 176.300 0.034 0.000 1.134 126 R CA 1.541 57.656 56.100 0.025 0.000 0.952 126 R CB -1.279 28.924 30.300 -0.162 0.000 0.850 126 R HN 0.164 nan 8.270 nan 0.000 0.433 127 D N 0.548 120.978 120.400 0.050 0.000 2.149 127 D HA -0.120 4.519 4.640 -0.001 0.000 0.198 127 D C 1.585 177.916 176.300 0.051 0.000 0.990 127 D CA 1.535 55.556 54.000 0.035 0.000 0.839 127 D CB -0.164 40.654 40.800 0.030 0.000 0.948 127 D HN 0.221 nan 8.370 nan 0.000 0.460 128 A N -0.374 122.502 122.820 0.093 0.000 2.119 128 A HA 0.296 4.615 4.320 -0.001 0.000 0.217 128 A C 1.796 179.423 177.584 0.072 0.000 1.153 128 A CA 1.489 53.583 52.037 0.094 0.000 0.692 128 A CB -0.160 18.926 19.000 0.143 0.000 0.799 128 A HN 0.311 nan 8.150 nan 0.000 0.458 129 G N -1.474 107.367 108.800 0.067 0.000 2.138 129 G HA2 -0.137 3.822 3.960 -0.001 0.000 0.193 129 G HA3 -0.137 3.822 3.960 -0.001 0.000 0.193 129 G C -0.087 174.840 174.900 0.044 0.000 0.998 129 G CA -0.052 45.069 45.100 0.034 0.000 0.668 129 G HN 0.263 nan 8.290 nan 0.000 0.516 130 I N 1.386 122.020 120.570 0.106 0.000 2.441 130 I HA 0.455 4.624 4.170 -0.001 0.000 0.287 130 I C 1.479 177.696 176.117 0.167 0.000 1.049 130 I CA 1.010 62.384 61.300 0.124 0.000 1.381 130 I CB 1.056 39.166 38.000 0.182 0.000 1.409 130 I HN 0.165 nan 8.210 nan 0.000 0.523 131 G N 6.015 114.864 108.800 0.081 0.000 3.377 131 G HA2 0.185 4.144 3.960 -0.001 0.000 0.257 131 G HA3 0.185 4.144 3.960 -0.001 0.000 0.257 131 G C 0.352 175.292 174.900 0.068 0.000 1.038 131 G CA -0.053 45.080 45.100 0.055 0.000 0.809 131 G HN 0.585 nan 8.290 nan 0.000 0.526 132 Q N 0.247 120.062 119.800 0.025 0.000 2.331 132 Q HA 0.536 4.875 4.340 -0.001 0.000 0.272 132 Q C -1.267 174.567 176.000 -0.276 0.000 1.062 132 Q CA -0.831 54.883 55.803 -0.148 0.000 0.806 132 Q CB 3.369 31.901 28.738 -0.344 0.000 1.312 132 Q HN 0.158 nan 8.270 nan 0.000 0.431 133 V N -1.393 118.307 119.914 -0.356 0.000 2.962 133 V HA 0.736 4.855 4.120 -0.001 0.000 0.313 133 V C -0.693 175.221 176.094 -0.300 0.000 1.099 133 V CA -0.829 61.169 62.300 -0.502 0.000 0.971 133 V CB 2.054 33.404 31.823 -0.787 0.000 1.028 133 V HN 0.481 nan 8.190 nan 0.000 0.430 134 V N 3.871 123.609 119.914 -0.294 0.000 2.313 134 V HA 0.314 4.433 4.120 -0.001 0.000 0.278 134 V C -0.735 175.291 176.094 -0.112 0.000 1.017 134 V CA -0.377 61.828 62.300 -0.158 0.000 0.823 134 V CB 0.890 32.625 31.823 -0.147 0.000 1.010 134 V HN 0.895 nan 8.190 nan 0.000 0.443 135 Y N 4.698 124.944 120.300 -0.090 0.000 2.585 135 Y HA 0.561 5.110 4.550 -0.001 0.000 0.354 135 Y C 0.526 176.516 175.900 0.150 0.000 1.024 135 Y CA -0.197 57.926 58.100 0.038 0.000 1.321 135 Y CB 0.439 38.973 38.460 0.123 0.000 1.151 135 Y HN 0.705 nan 8.280 nan 0.000 0.525 136 A N 7.073 129.843 122.820 -0.084 0.000 2.331 136 A HA 0.569 4.888 4.320 -0.001 0.000 0.320 136 A C -0.765 176.786 177.584 -0.054 0.000 1.138 136 A CA -1.052 51.011 52.037 0.043 0.000 0.790 136 A CB 0.800 19.785 19.000 -0.024 0.000 1.206 136 A HN 0.820 nan 8.150 nan 0.000 0.470 137 R N 2.396 122.889 120.500 -0.012 0.000 2.234 137 R HA 0.367 4.706 4.340 -0.001 0.000 0.324 137 R C 0.271 176.509 176.300 -0.103 0.000 1.054 137 R CA 0.070 56.042 56.100 -0.213 0.000 0.912 137 R CB 0.637 30.590 30.300 -0.578 0.000 1.030 137 R HN 0.785 nan 8.270 nan 0.000 0.455 138 S N 3.125 118.763 115.700 -0.103 0.000 2.552 138 S HA -0.037 4.432 4.470 -0.001 0.000 0.289 138 S C 1.363 175.930 174.600 -0.055 0.000 1.304 138 S CA -0.171 57.989 58.200 -0.066 0.000 1.063 138 S CB 0.931 64.093 63.200 -0.063 0.000 0.848 138 S HN 0.873 nan 8.310 nan 0.000 0.499 139 R N 2.636 123.118 120.500 -0.029 0.000 2.103 139 R HA -0.141 4.198 4.340 -0.001 0.000 0.242 139 R C 0.985 177.270 176.300 -0.024 0.000 1.142 139 R CA 2.322 58.412 56.100 -0.016 0.000 0.960 139 R CB -0.373 29.921 30.300 -0.009 0.000 0.858 139 R HN 0.774 nan 8.270 nan 0.000 0.439 140 D N -0.077 120.305 120.400 -0.030 0.000 2.162 140 D HA -0.069 4.570 4.640 -0.001 0.000 0.203 140 D C 1.776 178.055 176.300 -0.036 0.000 0.967 140 D CA 1.190 55.173 54.000 -0.028 0.000 0.840 140 D CB -0.171 40.613 40.800 -0.026 0.000 0.972 140 D HN 0.370 nan 8.370 nan 0.000 0.482 141 A N 1.401 124.190 122.820 -0.050 0.000 1.865 141 A HA -0.263 4.056 4.320 -0.001 0.000 0.217 141 A C 2.187 179.730 177.584 -0.069 0.000 1.191 141 A CA 1.883 53.882 52.037 -0.063 0.000 0.623 141 A CB -0.875 18.073 19.000 -0.087 0.000 0.826 141 A HN 0.213 nan 8.150 nan 0.000 0.444 142 Q N -0.486 119.266 119.800 -0.080 0.000 2.096 142 Q HA -0.241 4.098 4.340 -0.001 0.000 0.208 142 Q C 2.170 178.150 176.000 -0.033 0.000 0.993 142 Q CA 2.186 57.948 55.803 -0.068 0.000 0.862 142 Q CB -0.396 28.313 28.738 -0.048 0.000 0.915 142 Q HN 0.607 nan 8.270 nan 0.000 0.416 143 A N 0.344 123.150 122.820 -0.022 0.000 2.019 143 A HA -0.046 4.273 4.320 -0.001 0.000 0.219 143 A C 2.075 179.651 177.584 -0.013 0.000 1.164 143 A CA 1.537 53.567 52.037 -0.011 0.000 0.644 143 A CB -0.622 18.373 19.000 -0.009 0.000 0.805 143 A HN 0.546 nan 8.150 nan 0.000 0.449 144 A N -2.008 120.799 122.820 -0.021 0.000 2.238 144 A HA 0.424 4.744 4.320 -0.001 0.000 0.208 144 A C 1.637 179.209 177.584 -0.020 0.000 1.177 144 A CA 1.174 53.199 52.037 -0.020 0.000 0.804 144 A CB -0.738 18.248 19.000 -0.023 0.000 0.823 144 A HN 1.824 nan 8.150 nan 0.000 0.482 145 G N -1.783 107.004 108.800 -0.023 0.000 2.148 145 G HA2 -0.160 3.799 3.960 -0.001 0.000 0.203 145 G HA3 -0.160 3.799 3.960 -0.001 0.000 0.203 145 G C 0.087 174.968 174.900 -0.031 0.000 0.993 145 G CA -0.082 45.007 45.100 -0.018 0.000 0.661 145 G HN 0.661 nan 8.290 nan 0.000 0.518 146 V N 1.518 121.399 119.914 -0.056 0.000 2.479 146 V HA 0.537 4.656 4.120 -0.001 0.000 0.281 146 V C 1.034 177.057 176.094 -0.118 0.000 1.031 146 V CA 0.563 62.813 62.300 -0.083 0.000 1.038 146 V CB 0.844 32.600 31.823 -0.113 0.000 0.981 146 V HN 1.032 nan 8.190 nan 0.000 0.478 147 A N 5.389 128.164 122.820 -0.075 0.000 2.282 147 A HA 0.665 4.984 4.320 -0.001 0.000 0.319 147 A C -0.689 176.858 177.584 -0.061 0.000 1.121 147 A CA -0.739 51.270 52.037 -0.048 0.000 0.836 147 A CB 0.483 19.511 19.000 0.047 0.000 1.146 147 A HN 0.818 nan 8.150 nan 0.000 0.494 148 W N 0.469 121.839 121.300 0.117 0.000 2.210 148 W HA 0.440 5.099 4.660 -0.000 0.000 0.330 148 W C 0.863 177.425 176.519 0.072 0.000 1.334 148 W CA 1.564 58.993 57.345 0.140 0.000 1.227 148 W CB 0.810 30.359 29.460 0.149 0.000 1.178 148 W HN 0.982 nan 8.180 nan 0.000 0.560 149 G N 0.018 109.026 108.800 0.346 0.000 2.815 149 G HA2 0.425 4.384 3.960 -0.001 0.000 0.305 149 G HA3 0.425 4.384 3.960 -0.001 0.000 0.305 149 G C 0.312 175.310 174.900 0.163 0.000 1.277 149 G CA 0.092 45.306 45.100 0.190 0.000 0.795 149 G HN 0.404 nan 8.290 nan 0.000 0.528 150 E N -0.809 119.457 120.200 0.111 0.000 2.072 150 E HA 0.137 4.486 4.350 -0.001 0.000 0.191 150 E C 2.636 179.307 176.600 0.120 0.000 0.985 150 E CA 2.311 58.763 56.400 0.087 0.000 0.801 150 E CB -0.831 28.906 29.700 0.062 0.000 0.750 150 E HN 1.316 nan 8.360 nan 0.000 0.452 151 A N 1.566 124.471 122.820 0.140 0.000 1.978 151 A HA -0.227 4.092 4.320 -0.001 0.000 0.220 151 A C 2.027 179.753 177.584 0.237 0.000 1.170 151 A CA 1.859 53.998 52.037 0.170 0.000 0.636 151 A CB -0.374 18.719 19.000 0.155 0.000 0.810 151 A HN 0.486 nan 8.150 nan 0.000 0.448 152 D N 0.095 120.663 120.400 0.280 0.000 2.117 152 D HA -0.120 4.519 4.640 -0.001 0.000 0.198 152 D C 1.868 178.253 176.300 0.141 0.000 0.982 152 D CA 1.064 55.256 54.000 0.320 0.000 0.828 152 D CB -0.275 40.877 40.800 0.587 0.000 0.967 152 D HN 0.338 nan 8.370 nan 0.000 0.464 153 I N 1.388 122.047 120.570 0.148 0.000 2.226 153 I HA -0.177 3.992 4.170 -0.001 0.000 0.245 153 I C 2.412 178.596 176.117 0.112 0.000 1.100 153 I CA 1.096 62.463 61.300 0.111 0.000 1.374 153 I CB -1.552 36.483 38.000 0.058 0.000 1.057 153 I HN -0.038 nan 8.210 nan 0.000 0.413 154 T N 1.390 116.017 114.554 0.123 0.000 2.708 154 T HA -0.124 4.225 4.350 -0.001 0.000 0.266 154 T C 2.053 176.870 174.700 0.195 0.000 1.037 154 T CA 1.712 63.889 62.100 0.127 0.000 1.146 154 T CB -0.325 68.612 68.868 0.115 0.000 0.865 154 T HN 0.446 nan 8.240 nan 0.000 0.435 155 A N 0.969 123.961 122.820 0.287 0.000 1.902 155 A HA -0.012 4.307 4.320 -0.001 0.000 0.217 155 A C 2.281 180.113 177.584 0.413 0.000 1.181 155 A CA 1.223 53.577 52.037 0.528 0.000 0.623 155 A CB -0.783 18.593 19.000 0.628 0.000 0.818 155 A HN 0.527 nan 8.150 nan 0.000 0.443 156 I N -0.707 119.917 120.570 0.089 0.000 2.286 156 I HA -0.270 3.899 4.170 -0.001 0.000 0.248 156 I C 2.526 178.740 176.117 0.161 0.000 1.115 156 I CA 1.570 62.890 61.300 0.034 0.000 1.392 156 I CB -0.216 37.731 38.000 -0.089 0.000 1.065 156 I HN 0.286 nan 8.210 nan 0.000 0.418 157 K N 0.312 120.805 120.400 0.156 0.000 2.057 157 K HA -0.181 4.138 4.320 -0.001 0.000 0.206 157 K C 2.311 179.001 176.600 0.150 0.000 1.050 157 K CA 1.183 57.553 56.287 0.137 0.000 0.935 157 K CB -0.139 32.424 32.500 0.104 0.000 0.715 157 K HN 0.155 nan 8.250 nan 0.000 0.439 158 R N 1.038 121.640 120.500 0.170 0.000 2.081 158 R HA -0.094 4.246 4.340 -0.001 0.000 0.235 158 R C 2.178 178.661 176.300 0.306 0.000 1.131 158 R CA 1.071 57.243 56.100 0.120 0.000 0.960 158 R CB -0.180 30.059 30.300 -0.103 0.000 0.856 158 R HN 0.109 nan 8.270 nan 0.000 0.436 159 L N -0.107 121.423 121.223 0.511 0.000 2.046 159 L HA -0.182 4.157 4.340 -0.001 0.000 0.208 159 L C 2.676 179.828 176.870 0.471 0.000 1.077 159 L CA 1.585 56.797 54.840 0.620 0.000 0.747 159 L CB -0.538 41.822 42.059 0.502 0.000 0.896 159 L HN 0.277 nan 8.230 nan 0.000 0.432 160 S N -0.242 115.632 115.700 0.290 0.000 2.359 160 S HA -0.223 4.247 4.470 -0.001 0.000 0.224 160 S C 1.649 176.323 174.600 0.125 0.000 1.035 160 S CA 1.782 60.093 58.200 0.185 0.000 1.018 160 S CB -0.257 63.022 63.200 0.132 0.000 0.876 160 S HN 0.403 nan 8.310 nan 0.000 0.448 161 D N 0.977 121.446 120.400 0.114 0.000 2.218 161 D HA -0.025 4.614 4.640 -0.001 0.000 0.204 161 D C 1.721 178.040 176.300 0.031 0.000 0.976 161 D CA 0.939 54.974 54.000 0.058 0.000 0.853 161 D CB -0.316 40.508 40.800 0.040 0.000 0.939 161 D HN 0.505 nan 8.370 nan 0.000 0.481 162 M N -0.967 118.672 119.600 0.064 0.000 2.630 162 M HA 0.082 4.561 4.480 -0.001 0.000 0.254 162 M C 1.208 177.387 176.300 -0.201 0.000 1.092 162 M CA 0.926 56.208 55.300 -0.030 0.000 1.087 162 M CB 0.399 33.035 32.600 0.060 0.000 1.453 162 M HN 0.151 nan 8.290 nan 0.000 0.509 163 G N 0.127 108.842 108.800 -0.141 0.000 2.184 163 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.206 163 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.206 163 G C -0.068 174.716 174.900 -0.194 0.000 0.995 163 G CA -0.736 44.257 45.100 -0.179 0.000 0.651 163 G HN 0.375 nan 8.290 nan 0.000 0.511 164 F N 1.591 121.550 119.950 0.014 0.000 2.389 164 F HA 0.486 5.012 4.527 -0.002 0.000 0.337 164 F C 1.208 176.959 175.800 -0.082 0.000 1.112 164 F CA -0.375 57.605 58.000 -0.033 0.000 1.192 164 F CB 0.839 39.841 39.000 0.003 0.000 1.185 164 F HN -0.180 nan 8.300 nan 0.000 0.552 165 K N 2.332 122.750 120.400 0.030 0.000 2.312 165 K HA 0.380 4.699 4.320 -0.001 0.000 0.287 165 K C -0.969 175.599 176.600 -0.055 0.000 1.062 165 K CA -0.415 55.792 56.287 -0.132 0.000 0.934 165 K CB 1.094 33.264 32.500 -0.550 0.000 1.027 165 K HN 0.305 nan 8.250 nan 0.000 0.478 166 V N 3.279 123.184 119.914 -0.014 0.000 2.370 166 V HA 0.156 4.275 4.120 -0.001 0.000 0.283 166 V C 0.130 176.169 176.094 -0.092 0.000 1.023 166 V CA -0.709 61.570 62.300 -0.034 0.000 0.857 166 V CB 1.556 33.379 31.823 0.001 0.000 0.985 166 V HN 0.740 nan 8.190 nan 0.000 0.443 167 T N 4.558 119.053 114.554 -0.099 0.000 2.875 167 T HA 0.562 4.911 4.350 -0.001 0.000 0.284 167 T C -0.233 174.383 174.700 -0.139 0.000 0.995 167 T CA -0.266 61.741 62.100 -0.154 0.000 1.060 167 T CB 1.605 70.419 68.868 -0.090 0.000 0.967 167 T HN 0.373 nan 8.240 nan 0.000 0.476 168 V N 2.822 122.582 119.914 -0.257 0.000 2.495 168 V HA 0.784 4.903 4.120 -0.001 0.000 0.298 168 V C 0.246 176.343 176.094 0.005 0.000 1.031 168 V CA -0.448 61.755 62.300 -0.161 0.000 0.871 168 V CB 1.865 33.362 31.823 -0.544 0.000 0.988 168 V HN 1.003 nan 8.190 nan 0.000 0.432 169 T N 2.219 116.889 114.554 0.193 0.000 2.802 169 T HA 0.737 5.086 4.350 -0.001 0.000 0.311 169 T C -0.573 174.396 174.700 0.449 0.000 1.405 169 T CA 0.191 62.437 62.100 0.244 0.000 1.016 169 T CB 1.805 70.744 68.868 0.119 0.000 1.352 169 T HN 1.695 nan 8.240 nan 0.000 0.498 170 G N 0.692 109.713 108.800 0.368 0.000 2.421 170 G HA2 0.443 4.402 3.960 -0.001 0.000 0.360 170 G HA3 0.443 4.402 3.960 -0.001 0.000 0.360 170 G C 0.771 175.877 174.900 0.343 0.000 1.219 170 G CA 0.447 45.727 45.100 0.299 0.000 1.257 170 G HN 1.928 nan 8.290 nan 0.000 0.609 171 G N 0.084 109.020 108.800 0.226 0.000 2.283 171 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.280 171 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.280 171 G C 0.735 175.826 174.900 0.318 0.000 1.029 171 G CA 0.603 45.834 45.100 0.218 0.000 0.840 171 G HN 1.485 nan 8.290 nan 0.000 0.505 172 L N -0.140 121.289 121.223 0.344 0.000 2.540 172 L HA 0.393 4.733 4.340 -0.001 0.000 0.276 172 L C 1.051 178.131 176.870 0.350 0.000 1.212 172 L CA 0.552 55.604 54.840 0.353 0.000 0.893 172 L CB 0.585 42.808 42.059 0.273 0.000 1.138 172 L HN 0.430 nan 8.230 nan 0.000 0.491 173 A N 2.711 125.705 122.820 0.291 0.000 2.322 173 A HA 0.450 4.769 4.320 -0.001 0.000 0.327 173 A C 0.498 178.086 177.584 0.007 0.000 1.134 173 A CA -0.702 51.458 52.037 0.205 0.000 0.831 173 A CB 1.087 20.163 19.000 0.126 0.000 1.288 173 A HN 0.666 nan 8.150 nan 0.000 0.472 174 L N 0.311 121.362 121.223 -0.287 0.000 2.051 174 L HA -0.183 4.157 4.340 -0.001 0.000 0.214 174 L C 1.993 178.696 176.870 -0.279 0.000 1.076 174 L CA 2.494 56.978 54.840 -0.594 0.000 0.758 174 L CB -0.728 41.013 42.059 -0.530 0.000 0.890 174 L HN 0.876 nan 8.230 nan 0.000 0.433 175 E N -0.547 119.570 120.200 -0.139 0.000 2.333 175 E HA -0.171 4.178 4.350 -0.001 0.000 0.198 175 E C 1.686 178.260 176.600 -0.042 0.000 1.007 175 E CA 1.067 57.424 56.400 -0.072 0.000 0.845 175 E CB -0.245 29.440 29.700 -0.026 0.000 0.766 175 E HN 0.550 nan 8.360 nan 0.000 0.507 176 D N -0.126 120.266 120.400 -0.014 0.000 2.277 176 D HA -0.037 4.602 4.640 -0.001 0.000 0.208 176 D C 1.799 178.103 176.300 0.007 0.000 0.962 176 D CA 0.376 54.377 54.000 0.002 0.000 0.865 176 D CB 0.023 40.861 40.800 0.063 0.000 0.939 176 D HN 0.224 nan 8.370 nan 0.000 0.510 177 L N 0.865 122.068 121.223 -0.033 0.000 2.042 177 L HA -0.143 4.196 4.340 -0.001 0.000 0.210 177 L C -0.442 176.500 176.870 0.120 0.000 1.076 177 L CA 1.357 56.201 54.840 0.006 0.000 0.749 177 L CB -1.675 40.309 42.059 -0.125 0.000 0.893 177 L HN 0.027 nan 8.230 nan 0.000 0.432 178 P HA -0.162 nan 4.420 nan 0.000 0.219 178 P C 1.831 179.052 177.300 -0.132 0.000 1.146 178 P CA 1.138 64.183 63.100 -0.091 0.000 0.808 178 P CB 0.017 31.657 31.700 -0.100 0.000 0.779 179 L N -2.628 118.455 121.223 -0.233 0.000 2.129 179 L HA -0.168 4.171 4.340 -0.001 0.000 0.212 179 L C 1.559 178.119 176.870 -0.516 0.000 1.087 179 L CA 1.553 56.107 54.840 -0.477 0.000 0.757 179 L CB -0.833 40.739 42.059 -0.810 0.000 0.896 179 L HN 0.001 nan 8.230 nan 0.000 0.434 180 F N -1.044 118.958 119.950 0.087 0.000 2.695 180 F HA 0.185 4.711 4.527 -0.002 0.000 0.303 180 F C 1.262 177.221 175.800 0.266 0.000 1.091 180 F CA -0.508 57.633 58.000 0.236 0.000 1.300 180 F CB -0.037 39.236 39.000 0.456 0.000 1.071 180 F HN -0.158 nan 8.300 nan 0.000 0.578 181 K N 0.861 121.291 120.400 0.050 0.000 2.527 181 K HA 0.235 4.554 4.320 -0.001 0.000 0.278 181 K C 1.286 177.805 176.600 -0.134 0.000 0.981 181 K CA 1.236 57.305 56.287 -0.364 0.000 1.009 181 K CB 0.225 32.484 32.500 -0.402 0.000 0.895 181 K HN 0.445 nan 8.250 nan 0.000 0.493 182 G N 3.272 111.965 108.800 -0.178 0.000 2.213 182 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.236 182 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.236 182 G C 0.082 175.075 174.900 0.156 0.000 0.991 182 G CA 0.097 45.190 45.100 -0.011 0.000 0.629 182 G HN 0.567 nan 8.290 nan 0.000 0.517 183 I N 2.373 123.136 120.570 0.322 0.000 2.412 183 I HA 0.353 4.522 4.170 -0.001 0.000 0.296 183 I C -1.884 174.478 176.117 0.409 0.000 0.987 183 I CA -2.536 58.955 61.300 0.319 0.000 1.180 183 I CB 2.074 40.257 38.000 0.304 0.000 1.340 183 I HN -0.149 nan 8.210 nan 0.000 0.455 184 P HA 0.130 nan 4.420 nan 0.000 0.226 184 P C -0.222 177.086 177.300 0.012 0.000 1.783 184 P CA -0.149 63.044 63.100 0.155 0.000 0.980 184 P CB -0.529 31.239 31.700 0.114 0.000 1.967 185 I N 1.507 122.016 120.570 -0.103 0.000 2.683 185 I HA -0.086 4.083 4.170 -0.001 0.000 0.286 185 I C 2.160 178.063 176.117 -0.356 0.000 1.175 185 I CA 0.386 61.477 61.300 -0.348 0.000 1.429 185 I CB -0.458 37.077 38.000 -0.776 0.000 1.371 185 I HN 0.404 nan 8.210 nan 0.000 0.569 186 H N 5.901 124.759 119.070 -0.353 0.000 2.372 186 H HA 0.163 4.718 4.556 -0.002 0.000 0.301 186 H C -0.386 174.772 175.328 -0.283 0.000 1.065 186 H CA 0.813 56.711 56.048 -0.250 0.000 1.364 186 H CB 0.954 30.617 29.762 -0.165 0.000 1.406 186 H HN 0.358 nan 8.280 nan 0.000 0.521 187 V N 0.832 120.473 119.914 -0.456 0.000 2.891 187 V HA 0.199 4.318 4.120 -0.001 0.000 0.304 187 V C -1.352 174.411 176.094 -0.553 0.000 1.171 187 V CA -0.704 61.338 62.300 -0.430 0.000 0.943 187 V CB 2.138 33.811 31.823 -0.250 0.000 1.037 187 V HN 0.113 nan 8.190 nan 0.000 0.427 188 F N 3.850 123.667 119.950 -0.222 0.000 2.436 188 F HA 0.657 5.183 4.527 -0.001 0.000 0.340 188 F C 0.264 175.956 175.800 -0.179 0.000 1.113 188 F CA -0.550 57.329 58.000 -0.201 0.000 1.022 188 F CB 1.584 40.483 39.000 -0.167 0.000 1.128 188 F HN 0.229 nan 8.300 nan 0.000 0.466 189 I N 3.011 123.601 120.570 0.034 0.000 2.392 189 I HA 0.627 4.796 4.170 -0.001 0.000 0.295 189 I C -0.340 175.720 176.117 -0.094 0.000 0.985 189 I CA -0.744 60.529 61.300 -0.045 0.000 1.221 189 I CB 1.627 39.616 38.000 -0.019 0.000 1.366 189 I HN 0.624 nan 8.210 nan 0.000 0.467 190 A N 4.141 126.834 122.820 -0.212 0.000 2.335 190 A HA 0.724 5.043 4.320 -0.001 0.000 0.304 190 A C 0.260 177.749 177.584 -0.159 0.000 1.118 190 A CA -0.322 51.559 52.037 -0.261 0.000 0.757 190 A CB 1.252 19.863 19.000 -0.649 0.000 1.188 190 A HN 0.876 nan 8.150 nan 0.000 0.460 191 G N 0.997 109.752 108.800 -0.075 0.000 2.600 191 G HA2 0.081 4.041 3.960 -0.001 0.000 0.225 191 G HA3 0.081 4.041 3.960 -0.001 0.000 0.225 191 G C 1.222 176.105 174.900 -0.029 0.000 1.623 191 G CA 0.168 45.238 45.100 -0.049 0.000 0.903 191 G HN 0.681 nan 8.290 nan 0.000 0.574 192 R N 0.854 121.356 120.500 0.004 0.000 2.103 192 R HA -0.109 4.230 4.340 -0.001 0.000 0.242 192 R C 2.983 179.308 176.300 0.041 0.000 1.142 192 R CA 1.863 57.976 56.100 0.023 0.000 0.960 192 R CB -0.349 29.974 30.300 0.039 0.000 0.858 192 R HN 0.488 nan 8.270 nan 0.000 0.439 193 S N -0.136 115.603 115.700 0.066 0.000 2.474 193 S HA -0.053 4.417 4.470 -0.001 0.000 0.235 193 S C 1.810 176.486 174.600 0.127 0.000 0.997 193 S CA 0.820 59.102 58.200 0.138 0.000 0.949 193 S CB -0.180 63.186 63.200 0.275 0.000 0.766 193 S HN 0.247 nan 8.310 nan 0.000 0.517 194 I N 0.707 121.289 120.570 0.021 0.000 2.685 194 I HA 0.098 4.267 4.170 -0.001 0.000 0.251 194 I C 2.921 179.043 176.117 0.008 0.000 1.102 194 I CA 0.167 61.470 61.300 0.005 0.000 1.442 194 I CB -0.150 37.801 38.000 -0.082 0.000 1.194 194 I HN 0.135 nan 8.210 nan 0.000 0.448 195 R N 0.954 121.450 120.500 -0.008 0.000 2.105 195 R HA -0.155 4.184 4.340 -0.001 0.000 0.239 195 R C 0.817 177.124 176.300 0.011 0.000 1.135 195 R CA 1.376 57.474 56.100 -0.004 0.000 0.967 195 R CB -0.252 30.041 30.300 -0.012 0.000 0.861 195 R HN 0.369 nan 8.270 nan 0.000 0.442 196 D N -0.202 120.210 120.400 0.020 0.000 2.369 196 D HA 0.138 4.777 4.640 -0.001 0.000 0.211 196 D C 0.060 176.379 176.300 0.032 0.000 1.077 196 D CA 0.056 54.070 54.000 0.024 0.000 0.842 196 D CB 0.372 41.187 40.800 0.025 0.000 0.947 196 D HN 0.139 nan 8.370 nan 0.000 0.509 197 A N 0.665 123.509 122.820 0.040 0.000 2.425 197 A HA 0.463 4.782 4.320 -0.001 0.000 0.242 197 A C 1.696 179.300 177.584 0.034 0.000 1.077 197 A CA 0.313 52.378 52.037 0.046 0.000 0.781 197 A CB 0.612 19.648 19.000 0.061 0.000 1.020 197 A HN 0.134 nan 8.150 nan 0.000 0.494 198 A N 1.223 124.061 122.820 0.031 0.000 1.917 198 A HA 0.030 4.349 4.320 -0.001 0.000 0.219 198 A C 1.534 179.133 177.584 0.024 0.000 1.182 198 A CA 2.206 54.258 52.037 0.024 0.000 0.633 198 A CB -0.375 18.638 19.000 0.021 0.000 0.819 198 A HN 1.414 nan 8.150 nan 0.000 0.448 199 S N -1.080 114.637 115.700 0.028 0.000 2.653 199 S HA 0.510 4.979 4.470 -0.001 0.000 0.272 199 S C -2.105 172.516 174.600 0.034 0.000 1.221 199 S CA -1.431 56.786 58.200 0.028 0.000 1.149 199 S CB 1.064 64.280 63.200 0.025 0.000 1.029 199 S HN 0.043 nan 8.310 nan 0.000 0.481 200 P HA -0.136 nan 4.420 nan 0.000 0.216 200 P C 1.536 178.854 177.300 0.030 0.000 1.150 200 P CA 0.833 63.950 63.100 0.028 0.000 0.843 200 P CB 0.158 31.867 31.700 0.015 0.000 0.787 201 V N -0.098 119.831 119.914 0.024 0.000 2.255 201 V HA -0.237 3.882 4.120 -0.001 0.000 0.247 201 V C 2.492 178.608 176.094 0.037 0.000 1.051 201 V CA 2.108 64.422 62.300 0.023 0.000 1.018 201 V CB -1.059 30.776 31.823 0.019 0.000 0.641 201 V HN 0.100 nan 8.190 nan 0.000 0.445 202 E N 0.136 120.360 120.200 0.039 0.000 2.208 202 E HA -0.077 4.272 4.350 -0.001 0.000 0.193 202 E C 2.103 178.745 176.600 0.070 0.000 0.988 202 E CA 1.248 57.674 56.400 0.044 0.000 0.828 202 E CB -0.420 29.299 29.700 0.032 0.000 0.763 202 E HN 0.526 nan 8.360 nan 0.000 0.478 203 A N 0.688 123.561 122.820 0.090 0.000 1.877 203 A HA -0.052 4.267 4.320 -0.001 0.000 0.216 203 A C 2.418 180.158 177.584 0.260 0.000 1.186 203 A CA 2.013 54.148 52.037 0.163 0.000 0.620 203 A CB -0.949 18.150 19.000 0.165 0.000 0.822 203 A HN 0.333 nan 8.150 nan 0.000 0.443 204 A N -0.155 122.756 122.820 0.151 0.000 1.877 204 A HA -0.170 4.149 4.320 -0.001 0.000 0.216 204 A C 2.238 179.910 177.584 0.147 0.000 1.186 204 A CA 1.562 53.670 52.037 0.119 0.000 0.620 204 A CB -0.497 18.517 19.000 0.023 0.000 0.822 204 A HN 0.547 nan 8.150 nan 0.000 0.443 205 R N -0.645 119.914 120.500 0.100 0.000 2.105 205 R HA -0.169 4.170 4.340 -0.001 0.000 0.239 205 R C 2.472 178.824 176.300 0.087 0.000 1.135 205 R CA 1.732 57.879 56.100 0.079 0.000 0.967 205 R CB -0.338 29.992 30.300 0.050 0.000 0.861 205 R HN 0.691 nan 8.270 nan 0.000 0.442 206 Q N -0.450 119.403 119.800 0.087 0.000 2.079 206 Q HA -0.132 4.207 4.340 -0.001 0.000 0.200 206 Q C 1.849 177.853 176.000 0.007 0.000 0.974 206 Q CA 1.431 57.247 55.803 0.022 0.000 0.840 206 Q CB -0.105 28.617 28.738 -0.027 0.000 0.898 206 Q HN 0.264 nan 8.270 nan 0.000 0.430 207 F N 1.229 121.177 119.950 -0.004 0.000 2.126 207 F HA -0.216 4.311 4.527 -0.000 0.000 0.299 207 F C 2.308 178.113 175.800 0.008 0.000 1.096 207 F CA 1.239 59.230 58.000 -0.013 0.000 1.255 207 F CB -0.011 38.976 39.000 -0.022 0.000 0.997 207 F HN -0.069 nan 8.300 nan 0.000 0.479 208 K N -0.016 120.506 120.400 0.203 0.000 2.097 208 K HA -0.101 4.218 4.320 -0.001 0.000 0.205 208 K C 2.177 178.841 176.600 0.107 0.000 1.050 208 K CA 0.990 57.357 56.287 0.133 0.000 0.938 208 K CB -0.267 32.288 32.500 0.092 0.000 0.718 208 K HN 0.294 nan 8.250 nan 0.000 0.442 209 R N 0.145 120.692 120.500 0.080 0.000 2.066 209 R HA -0.072 4.267 4.340 -0.001 0.000 0.232 209 R C 2.584 178.920 176.300 0.060 0.000 1.131 209 R CA 1.383 57.517 56.100 0.057 0.000 0.955 209 R CB -0.351 29.967 30.300 0.030 0.000 0.851 209 R HN 0.070 nan 8.270 nan 0.000 0.432 210 S N 0.749 116.473 115.700 0.040 0.000 2.368 210 S HA -0.086 4.383 4.470 -0.001 0.000 0.225 210 S C 1.968 176.652 174.600 0.141 0.000 1.030 210 S CA 0.954 59.174 58.200 0.033 0.000 0.999 210 S CB -0.132 63.034 63.200 -0.057 0.000 0.844 210 S HN 0.187 nan 8.310 nan 0.000 0.459 211 I N 1.625 122.317 120.570 0.204 0.000 2.163 211 I HA -0.228 3.941 4.170 -0.001 0.000 0.243 211 I C 2.770 179.115 176.117 0.380 0.000 1.085 211 I CA 1.307 62.833 61.300 0.377 0.000 1.347 211 I CB -0.523 37.628 38.000 0.252 0.000 1.044 211 I HN 0.385 nan 8.210 nan 0.000 0.408 212 A N -0.068 122.883 122.820 0.218 0.000 1.933 212 A HA -0.202 4.117 4.320 -0.001 0.000 0.218 212 A C 2.245 179.919 177.584 0.150 0.000 1.175 212 A CA 1.525 53.667 52.037 0.174 0.000 0.628 212 A CB -0.380 18.686 19.000 0.111 0.000 0.814 212 A HN 0.338 nan 8.150 nan 0.000 0.444 213 E N -0.087 120.181 120.200 0.114 0.000 2.072 213 E HA -0.063 4.286 4.350 -0.001 0.000 0.190 213 E C 2.038 178.653 176.600 0.024 0.000 0.982 213 E CA 0.909 57.343 56.400 0.056 0.000 0.803 213 E CB -0.323 29.390 29.700 0.021 0.000 0.755 213 E HN 0.675 nan 8.360 nan 0.000 0.453 214 L N -1.095 120.150 121.223 0.036 0.000 2.179 214 L HA -0.040 4.299 4.340 -0.001 0.000 0.208 214 L C 2.114 178.760 176.870 -0.374 0.000 1.096 214 L CA 0.667 55.381 54.840 -0.209 0.000 0.779 214 L CB -0.134 41.715 42.059 -0.350 0.000 0.922 214 L HN 0.185 nan 8.230 nan 0.000 0.443 215 W N 0.203 121.545 121.300 0.070 0.000 3.127 215 W HA 0.290 4.950 4.660 -0.000 0.000 0.344 215 W C 1.140 177.692 176.519 0.055 0.000 1.151 215 W CA -0.074 57.316 57.345 0.074 0.000 1.765 215 W CB -0.052 29.468 29.460 0.100 0.000 1.085 215 W HN 0.003 nan 8.180 nan 0.000 0.596 216 G N 0.000 108.910 108.800 0.184 0.000 5.446 216 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 216 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 216 G CA 0.000 45.171 45.100 0.119 0.000 0.502 216 G HN 0.000 nan 8.290 nan 0.000 0.925