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 2z4k_1_D DATA FIRST_RESID 1 DATA SEQUENCE ARYLGPKLKL SRREGTDLFL KSGVRAIDTK CKIEQAPGQH GARKPRLSDY DATA SEQUENCE GVQLREKQKV RRIYGVLERQ FRNYYKEAAR LKGNTGENLL ALLEGRLDNV DATA SEQUENCE VYRMGFGATR AEARQLVSHK AIMVNGRVVN IASYQVSPND VVSIREKAKK DATA SEQUENCE QSRVKAALEL AEQREKPTWL EVDAGKMEGT FKRKPERSDL SADINEHLIV DATA SEQUENCE ELYSK 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 0.000 177.637 177.584 0.088 0.000 1.274 1 A CA 0.000 52.076 52.037 0.065 0.000 0.836 1 A CB 0.000 19.035 19.000 0.059 0.000 0.831 2 R N -0.895 119.665 120.500 0.100 0.000 2.522 2 R HA 0.252 4.592 4.340 -0.000 0.000 0.373 2 R C 0.006 176.431 176.300 0.208 0.000 1.062 2 R CA 0.402 56.583 56.100 0.134 0.000 1.167 2 R CB -0.096 30.272 30.300 0.113 0.000 1.378 2 R HN 1.274 nan 8.270 nan 0.000 0.662 3 Y N 1.106 121.423 120.300 0.029 0.000 2.736 3 Y HA -0.474 4.076 4.550 -0.000 0.000 0.479 3 Y C -0.053 175.857 175.900 0.018 0.000 1.110 3 Y CA 2.564 60.676 58.100 0.020 0.000 2.900 3 Y CB -1.087 37.382 38.460 0.015 0.000 1.048 3 Y HN 0.241 nan 8.280 nan 0.000 0.588 4 L N -0.617 120.624 121.223 0.031 0.000 3.721 4 L HA 0.117 4.457 4.340 -0.000 0.000 0.625 4 L C 0.179 176.878 176.870 -0.284 0.000 1.186 4 L CA 1.319 56.120 54.840 -0.065 0.000 0.961 4 L CB -2.163 39.873 42.059 -0.038 0.000 1.418 4 L HN 1.154 nan 8.230 nan 0.000 0.838 5 G N -0.007 108.599 108.800 -0.323 0.000 2.650 5 G HA2 0.722 4.682 3.960 -0.000 0.000 0.310 5 G HA3 0.722 4.682 3.960 -0.000 0.000 0.310 5 G C -3.056 171.882 174.900 0.062 0.000 1.270 5 G CA -0.327 44.575 45.100 -0.329 0.000 0.810 5 G HN 0.142 nan 8.290 nan 0.000 0.493 6 P HA 0.176 nan 4.420 nan 0.000 0.264 6 P C 0.351 177.810 177.300 0.264 0.000 1.537 6 P CA 0.124 63.319 63.100 0.158 0.000 1.189 6 P CB 0.776 32.532 31.700 0.093 0.000 1.687 7 K N 1.577 122.114 120.400 0.229 0.000 2.218 7 K HA -0.123 4.197 4.320 -0.000 0.000 0.205 7 K C 1.858 178.461 176.600 0.005 0.000 1.046 7 K CA 0.926 57.270 56.287 0.095 0.000 0.933 7 K CB -0.163 32.370 32.500 0.055 0.000 0.728 7 K HN 0.330 nan 8.250 nan 0.000 0.454 8 L N 1.200 122.438 121.223 0.025 0.000 2.046 8 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 8 L C 2.281 179.145 176.870 -0.011 0.000 1.077 8 L CA 1.688 56.524 54.840 -0.006 0.000 0.747 8 L CB -0.936 41.125 42.059 0.002 0.000 0.896 8 L HN 0.222 nan 8.230 nan 0.000 0.432 9 K N 0.119 120.534 120.400 0.025 0.000 2.077 9 K HA -0.240 4.080 4.320 -0.000 0.000 0.213 9 K C 2.150 178.742 176.600 -0.014 0.000 1.051 9 K CA 1.659 57.961 56.287 0.026 0.000 0.929 9 K CB -0.128 32.421 32.500 0.083 0.000 0.715 9 K HN 0.222 nan 8.250 nan 0.000 0.451 10 L N 0.203 121.393 121.223 -0.056 0.000 1.956 10 L HA -0.254 4.086 4.340 -0.000 0.000 0.216 10 L C 2.570 179.381 176.870 -0.098 0.000 1.073 10 L CA 1.789 56.559 54.840 -0.117 0.000 0.762 10 L CB -0.959 40.961 42.059 -0.232 0.000 0.889 10 L HN 0.231 nan 8.230 nan 0.000 0.433 11 S N -0.432 115.205 115.700 -0.104 0.000 2.368 11 S HA -0.229 4.241 4.470 -0.000 0.000 0.226 11 S C 2.037 176.589 174.600 -0.080 0.000 1.044 11 S CA 1.504 59.641 58.200 -0.106 0.000 1.062 11 S CB -0.355 62.775 63.200 -0.115 0.000 0.931 11 S HN 0.327 nan 8.310 nan 0.000 0.440 12 R N 0.471 120.937 120.500 -0.058 0.000 2.091 12 R HA -0.095 4.245 4.340 -0.000 0.000 0.238 12 R C 2.547 178.825 176.300 -0.037 0.000 1.136 12 R CA 1.473 57.548 56.100 -0.041 0.000 0.959 12 R CB -0.317 29.968 30.300 -0.024 0.000 0.856 12 R HN 0.200 nan 8.270 nan 0.000 0.437 13 R N 1.495 121.972 120.500 -0.038 0.000 2.073 13 R HA -0.127 4.212 4.340 -0.000 0.000 0.234 13 R C 1.808 178.081 176.300 -0.045 0.000 1.134 13 R CA 1.687 57.767 56.100 -0.033 0.000 0.952 13 R CB -0.277 30.003 30.300 -0.033 0.000 0.850 13 R HN 0.111 nan 8.270 nan 0.000 0.433 14 E N -0.994 119.170 120.200 -0.061 0.000 2.152 14 E HA 0.051 4.401 4.350 -0.000 0.000 0.192 14 E C 1.373 177.938 176.600 -0.058 0.000 0.983 14 E CA 1.261 57.622 56.400 -0.065 0.000 0.818 14 E CB -0.233 29.419 29.700 -0.080 0.000 0.758 14 E HN 0.608 nan 8.360 nan 0.000 0.467 15 G N 0.075 108.839 108.800 -0.060 0.000 2.213 15 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.226 15 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.226 15 G C 0.561 175.420 174.900 -0.068 0.000 0.992 15 G CA 0.453 45.521 45.100 -0.054 0.000 0.632 15 G HN 0.305 nan 8.290 nan 0.000 0.511 16 T N 0.292 114.792 114.554 -0.090 0.000 2.926 16 T HA 0.552 4.902 4.350 -0.000 0.000 0.289 16 T C -1.316 173.277 174.700 -0.178 0.000 1.054 16 T CA -0.375 61.651 62.100 -0.123 0.000 1.015 16 T CB 2.199 70.996 68.868 -0.118 0.000 1.167 16 T HN 0.103 nan 8.240 nan 0.000 0.526 17 D N 2.104 122.346 120.400 -0.263 0.000 2.365 17 D HA 0.128 4.768 4.640 -0.000 0.000 0.237 17 D C 0.348 176.303 176.300 -0.574 0.000 1.190 17 D CA -0.463 53.322 54.000 -0.358 0.000 0.867 17 D CB 0.644 41.219 40.800 -0.375 0.000 1.050 17 D HN 0.144 nan 8.370 nan 0.000 0.491 18 L N 4.820 125.825 121.223 -0.364 0.000 2.675 18 L HA 0.055 4.395 4.340 -0.000 0.000 0.239 18 L C 0.671 177.458 176.870 -0.140 0.000 1.151 18 L CA 0.173 54.852 54.840 -0.269 0.000 0.905 18 L CB -1.809 40.164 42.059 -0.145 0.000 1.057 18 L HN 0.462 nan 8.230 nan 0.000 0.435 19 F N -2.891 117.008 119.950 -0.085 0.000 3.006 19 F HA -0.304 4.222 4.527 -0.000 0.000 0.289 19 F C 1.539 177.266 175.800 -0.122 0.000 0.772 19 F CA 0.293 58.243 58.000 -0.083 0.000 1.162 19 F CB -2.242 36.697 39.000 -0.102 0.000 1.382 19 F HN 0.086 nan 8.300 nan 0.000 0.406 20 L N -1.130 120.084 121.223 -0.014 0.000 2.353 20 L HA -0.128 4.212 4.340 -0.000 0.000 0.220 20 L C 1.614 178.482 176.870 -0.004 0.000 1.133 20 L CA 1.596 56.413 54.840 -0.040 0.000 0.798 20 L CB -0.259 41.755 42.059 -0.075 0.000 0.922 20 L HN 0.080 nan 8.230 nan 0.000 0.445 21 K N -0.571 119.839 120.400 0.017 0.000 3.309 21 K HA 0.187 4.507 4.320 -0.000 0.000 0.187 21 K C 0.394 177.035 176.600 0.067 0.000 1.085 21 K CA 0.003 56.311 56.287 0.035 0.000 0.867 21 K CB 0.404 32.914 32.500 0.017 0.000 0.846 21 K HN -0.239 nan 8.250 nan 0.000 0.522 22 S N 0.454 116.226 115.700 0.121 0.000 3.150 22 S HA 0.041 4.511 4.470 -0.000 0.000 0.252 22 S C 0.828 175.507 174.600 0.131 0.000 1.061 22 S CA 0.291 58.602 58.200 0.185 0.000 1.201 22 S CB -0.629 62.753 63.200 0.303 0.000 0.905 22 S HN 0.580 nan 8.310 nan 0.000 0.498 23 G N 0.943 109.795 108.800 0.086 0.000 2.667 23 G HA2 0.280 4.240 3.960 -0.000 0.000 0.250 23 G HA3 0.280 4.240 3.960 -0.000 0.000 0.250 23 G C 1.289 176.222 174.900 0.055 0.000 1.212 23 G CA -0.237 44.901 45.100 0.063 0.000 0.874 23 G HN 0.283 nan 8.290 nan 0.000 0.561 24 V N 0.443 120.381 119.914 0.040 0.000 2.223 24 V HA -0.159 3.961 4.120 -0.000 0.000 0.246 24 V C 2.081 178.193 176.094 0.029 0.000 1.045 24 V CA 2.297 64.616 62.300 0.031 0.000 1.004 24 V CB -1.341 30.494 31.823 0.021 0.000 0.641 24 V HN 0.892 nan 8.190 nan 0.000 0.457 25 R N 1.779 122.292 120.500 0.022 0.000 3.213 25 R HA 0.633 4.973 4.340 -0.000 0.000 0.188 25 R C 1.004 177.315 176.300 0.019 0.000 0.931 25 R CA 0.300 56.411 56.100 0.018 0.000 1.218 25 R CB -1.176 29.132 30.300 0.013 0.000 0.742 25 R HN 1.634 nan 8.270 nan 0.000 0.484 26 A N -0.975 121.852 122.820 0.012 0.000 5.226 26 A HA -0.190 4.130 4.320 -0.000 0.000 0.286 26 A C 0.059 177.644 177.584 0.003 0.000 2.103 26 A CA 0.825 52.867 52.037 0.007 0.000 0.716 26 A CB -2.154 16.852 19.000 0.010 0.000 1.182 26 A HN 1.531 nan 8.150 nan 0.000 0.350 27 I N 0.251 120.820 120.570 -0.002 0.000 7.686 27 I HA -0.010 4.160 4.170 -0.000 0.000 0.126 27 I C -0.077 176.024 176.117 -0.025 0.000 1.840 27 I CA 1.982 63.273 61.300 -0.015 0.000 2.048 27 I CB -1.575 36.427 38.000 0.003 0.000 3.688 27 I HN 2.329 nan 8.210 nan 0.000 0.172 28 D N 3.242 123.619 120.400 -0.039 0.000 10.807 28 D HA -0.179 4.461 4.640 -0.000 0.000 0.359 28 D C -0.096 176.190 176.300 -0.023 0.000 3.110 28 D CA 1.024 55.002 54.000 -0.037 0.000 2.589 28 D CB -0.368 40.410 40.800 -0.036 0.000 1.188 28 D HN 1.348 nan 8.370 nan 0.000 0.949 29 T N 0.250 114.792 114.554 -0.020 0.000 0.541 29 T HA -0.147 4.202 4.350 -0.000 0.000 0.774 29 T C 0.674 175.368 174.700 -0.011 0.000 0.992 29 T CA 1.835 63.927 62.100 -0.013 0.000 4.077 29 T CB -0.870 67.992 68.868 -0.010 0.000 2.303 29 T HN 1.202 nan 8.240 nan 0.000 0.398 30 K N -1.666 118.730 120.400 -0.007 0.000 3.130 30 K HA -0.228 4.092 4.320 -0.000 0.000 0.282 30 K C 0.804 177.401 176.600 -0.005 0.000 1.145 30 K CA 1.772 58.056 56.287 -0.004 0.000 0.831 30 K CB -2.315 30.184 32.500 -0.002 0.000 1.226 30 K HN 1.303 nan 8.250 nan 0.000 0.478 31 C N -5.786 113.510 119.300 -0.008 0.000 4.794 31 C HA 0.398 4.858 4.460 -0.000 0.000 0.378 31 C C 0.203 175.187 174.990 -0.010 0.000 1.797 31 C CA -0.213 58.800 59.018 -0.008 0.000 1.852 31 C CB 0.109 27.843 27.740 -0.011 0.000 2.730 31 C HN 0.334 nan 8.230 nan 0.000 0.580 32 K N 0.338 120.731 120.400 -0.011 0.000 3.181 32 K HA -0.172 4.148 4.320 -0.000 0.000 0.269 32 K C -0.357 176.233 176.600 -0.016 0.000 1.097 32 K CA 0.724 57.004 56.287 -0.011 0.000 0.783 32 K CB -1.803 30.692 32.500 -0.007 0.000 1.267 32 K HN 0.903 nan 8.250 nan 0.000 0.484 33 I N 1.621 122.177 120.570 -0.023 0.000 2.880 33 I HA 0.051 4.221 4.170 -0.000 0.000 0.296 33 I C 0.540 176.640 176.117 -0.028 0.000 1.220 33 I CA 0.855 62.136 61.300 -0.032 0.000 1.435 33 I CB 0.285 38.258 38.000 -0.045 0.000 1.339 33 I HN 0.519 nan 8.210 nan 0.000 0.583 34 E N 3.994 124.176 120.200 -0.030 0.000 2.393 34 E HA -0.277 4.073 4.350 -0.000 0.000 0.169 34 E C -0.634 175.956 176.600 -0.016 0.000 1.591 34 E CA 1.452 57.837 56.400 -0.025 0.000 0.661 34 E CB -1.085 28.598 29.700 -0.028 0.000 1.097 34 E HN 0.823 nan 8.360 nan 0.000 0.356 35 Q N 0.154 119.947 119.800 -0.011 0.000 2.024 35 Q HA 0.596 4.936 4.340 -0.000 0.000 0.155 35 Q C -0.909 175.092 176.000 0.001 0.000 0.584 35 Q CA 0.651 56.451 55.803 -0.005 0.000 0.855 35 Q CB 0.752 29.487 28.738 -0.005 0.000 1.073 35 Q HN 0.660 nan 8.270 nan 0.000 0.313 36 A N 0.586 123.408 122.820 0.002 0.000 2.741 36 A HA 0.505 4.825 4.320 -0.000 0.000 0.298 36 A C -2.525 175.064 177.584 0.008 0.000 1.153 36 A CA -0.913 51.131 52.037 0.011 0.000 0.816 36 A CB 0.746 19.755 19.000 0.016 0.000 1.396 36 A HN 0.112 nan 8.150 nan 0.000 0.407 37 P HA 0.001 nan 4.420 nan 0.000 0.224 37 P C 0.928 178.237 177.300 0.014 0.000 1.142 37 P CA 2.024 65.128 63.100 0.006 0.000 0.778 37 P CB 0.397 32.099 31.700 0.003 0.000 0.764 38 G N -1.755 107.057 108.800 0.019 0.000 2.721 38 G HA2 0.299 4.259 3.960 -0.000 0.000 0.296 38 G HA3 0.299 4.259 3.960 -0.000 0.000 0.296 38 G C 0.172 175.077 174.900 0.007 0.000 1.383 38 G CA -0.073 45.036 45.100 0.016 0.000 0.788 38 G HN -0.052 nan 8.290 nan 0.000 0.500 39 Q N -0.936 118.847 119.800 -0.028 0.000 2.133 39 Q HA -0.220 4.120 4.340 -0.000 0.000 0.208 39 Q C 1.395 177.353 176.000 -0.071 0.000 0.991 39 Q CA 2.624 58.375 55.803 -0.087 0.000 0.867 39 Q CB -0.282 28.352 28.738 -0.173 0.000 0.911 39 Q HN 0.544 nan 8.270 nan 0.000 0.417 40 H N -0.931 118.141 119.070 0.004 0.000 2.553 40 H HA 0.279 4.835 4.556 -0.000 0.000 0.265 40 H C 1.776 177.105 175.328 0.002 0.000 0.964 40 H CA 0.578 56.628 56.048 0.003 0.000 1.156 40 H CB -0.030 29.734 29.762 0.004 0.000 1.411 40 H HN 0.535 nan 8.280 nan 0.000 0.558 41 G N 0.939 109.807 108.800 0.113 0.000 2.581 41 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.223 41 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.223 41 G C 1.897 176.827 174.900 0.050 0.000 1.094 41 G CA 0.996 46.134 45.100 0.063 0.000 0.736 41 G HN 0.469 nan 8.290 nan 0.000 0.588 42 A N -0.182 122.675 122.820 0.061 0.000 2.093 42 A HA -0.038 4.282 4.320 -0.000 0.000 0.222 42 A C 1.706 179.309 177.584 0.033 0.000 1.162 42 A CA 0.937 53.001 52.037 0.044 0.000 0.655 42 A CB -0.129 18.904 19.000 0.055 0.000 0.805 42 A HN 0.272 nan 8.150 nan 0.000 0.461 43 R N -0.296 120.225 120.500 0.034 0.000 2.500 43 R HA 0.333 4.672 4.340 -0.000 0.000 0.277 43 R C -0.133 176.169 176.300 0.003 0.000 1.026 43 R CA -0.419 55.685 56.100 0.007 0.000 1.058 43 R CB 0.592 30.880 30.300 -0.020 0.000 1.078 43 R HN 0.256 nan 8.270 nan 0.000 0.509 44 K N 3.992 124.390 120.400 -0.004 0.000 2.356 44 K HA 0.229 4.549 4.320 -0.000 0.000 0.243 44 K C -1.826 174.770 176.600 -0.008 0.000 1.072 44 K CA -1.296 54.988 56.287 -0.004 0.000 1.014 44 K CB 0.500 32.997 32.500 -0.004 0.000 1.523 44 K HN 0.412 nan 8.250 nan 0.000 0.455 45 P HA 0.171 nan 4.420 nan 0.000 0.274 45 P C -0.978 176.319 177.300 -0.005 0.000 1.246 45 P CA -0.461 62.634 63.100 -0.009 0.000 0.795 45 P CB 0.865 32.560 31.700 -0.008 0.000 1.006 46 R N 0.925 121.423 120.500 -0.003 0.000 2.215 46 R HA 0.342 4.682 4.340 -0.000 0.000 0.337 46 R C -0.233 176.070 176.300 0.005 0.000 1.010 46 R CA -0.983 55.117 56.100 0.000 0.000 0.871 46 R CB 0.428 30.729 30.300 0.002 0.000 1.134 46 R HN 0.355 nan 8.270 nan 0.000 0.477 47 L N 3.156 124.380 121.223 0.001 0.000 2.410 47 L HA 0.069 4.409 4.340 -0.000 0.000 0.273 47 L C 0.285 177.162 176.870 0.012 0.000 1.144 47 L CA 0.405 55.247 54.840 0.003 0.000 0.863 47 L CB 0.924 42.974 42.059 -0.016 0.000 1.140 47 L HN 0.642 nan 8.230 nan 0.000 0.463 48 S N 1.899 117.621 115.700 0.035 0.000 2.600 48 S HA 0.071 4.541 4.470 -0.000 0.000 0.265 48 S C 0.909 175.538 174.600 0.048 0.000 1.325 48 S CA -0.084 58.147 58.200 0.053 0.000 1.002 48 S CB 0.595 63.849 63.200 0.089 0.000 0.921 48 S HN 0.779 nan 8.310 nan 0.000 0.554 49 D N 0.260 120.692 120.400 0.053 0.000 2.154 49 D HA -0.276 4.364 4.640 -0.000 0.000 0.190 49 D C 1.634 177.962 176.300 0.047 0.000 1.003 49 D CA 2.258 56.282 54.000 0.041 0.000 0.849 49 D CB -0.365 40.464 40.800 0.048 0.000 0.942 49 D HN 0.734 nan 8.370 nan 0.000 0.446 50 Y N 0.548 120.841 120.300 -0.012 0.000 2.070 50 Y HA -0.157 4.393 4.550 -0.000 0.000 0.280 50 Y C 2.334 178.225 175.900 -0.013 0.000 1.148 50 Y CA 2.504 60.597 58.100 -0.012 0.000 1.125 50 Y CB -0.971 37.486 38.460 -0.005 0.000 0.975 50 Y HN 0.015 nan 8.280 nan 0.000 0.492 51 G N 0.271 108.952 108.800 -0.198 0.000 2.547 51 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.221 51 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.221 51 G C 1.687 176.429 174.900 -0.264 0.000 1.140 51 G CA 2.174 47.103 45.100 -0.285 0.000 0.760 51 G HN 0.441 nan 8.290 nan 0.000 0.583 52 V N 1.036 120.855 119.914 -0.159 0.000 2.231 52 V HA -0.353 3.767 4.120 -0.000 0.000 0.248 52 V C 2.914 178.908 176.094 -0.166 0.000 1.054 52 V CA 2.608 64.835 62.300 -0.122 0.000 1.015 52 V CB -1.054 30.726 31.823 -0.071 0.000 0.638 52 V HN 0.556 nan 8.190 nan 0.000 0.444 53 Q N -0.304 119.375 119.800 -0.200 0.000 2.135 53 Q HA -0.182 4.158 4.340 -0.000 0.000 0.204 53 Q C 2.338 178.187 176.000 -0.252 0.000 0.981 53 Q CA 1.549 57.228 55.803 -0.206 0.000 0.856 53 Q CB -0.396 28.233 28.738 -0.181 0.000 0.902 53 Q HN 0.526 nan 8.270 nan 0.000 0.425 54 L N 0.997 121.984 121.223 -0.392 0.000 2.027 54 L HA -0.149 4.191 4.340 -0.000 0.000 0.206 54 L C 2.375 179.115 176.870 -0.216 0.000 1.074 54 L CA 1.798 56.422 54.840 -0.360 0.000 0.745 54 L CB -0.397 41.316 42.059 -0.575 0.000 0.898 54 L HN 0.153 nan 8.230 nan 0.000 0.433 55 R N 0.262 120.648 120.500 -0.190 0.000 2.070 55 R HA -0.244 4.096 4.340 -0.000 0.000 0.233 55 R C 2.208 178.437 176.300 -0.117 0.000 1.137 55 R CA 1.855 57.878 56.100 -0.128 0.000 0.945 55 R CB -0.330 29.909 30.300 -0.102 0.000 0.845 55 R HN 0.382 nan 8.270 nan 0.000 0.430 56 E N 0.671 120.803 120.200 -0.114 0.000 2.049 56 E HA -0.264 4.085 4.350 -0.000 0.000 0.198 56 E C 1.734 178.268 176.600 -0.109 0.000 1.007 56 E CA 1.828 58.174 56.400 -0.090 0.000 0.809 56 E CB -0.170 29.483 29.700 -0.079 0.000 0.749 56 E HN 0.126 nan 8.360 nan 0.000 0.450 57 K N 0.208 120.524 120.400 -0.140 0.000 2.032 57 K HA -0.234 4.086 4.320 -0.000 0.000 0.209 57 K C 2.195 178.661 176.600 -0.223 0.000 1.048 57 K CA 1.935 58.120 56.287 -0.170 0.000 0.927 57 K CB -0.328 32.066 32.500 -0.177 0.000 0.712 57 K HN 0.137 nan 8.250 nan 0.000 0.441 58 Q N 1.261 120.957 119.800 -0.174 0.000 2.084 58 Q HA -0.127 4.213 4.340 -0.000 0.000 0.202 58 Q C 2.053 177.950 176.000 -0.171 0.000 0.978 58 Q CA 1.902 57.605 55.803 -0.166 0.000 0.844 58 Q CB -0.113 28.557 28.738 -0.114 0.000 0.898 58 Q HN 0.357 nan 8.270 nan 0.000 0.426 59 K N -0.626 119.692 120.400 -0.137 0.000 1.965 59 K HA -0.166 4.154 4.320 -0.000 0.000 0.218 59 K C 1.894 178.434 176.600 -0.100 0.000 1.048 59 K CA 1.739 57.962 56.287 -0.108 0.000 0.960 59 K CB -0.814 31.640 32.500 -0.076 0.000 0.732 59 K HN 0.192 nan 8.250 nan 0.000 0.444 60 V N 1.846 121.710 119.914 -0.084 0.000 2.527 60 V HA -0.289 3.831 4.120 -0.000 0.000 0.255 60 V C 2.420 178.457 176.094 -0.095 0.000 1.081 60 V CA 1.910 64.197 62.300 -0.022 0.000 1.092 60 V CB -0.485 31.326 31.823 -0.019 0.000 0.673 60 V HN 0.400 nan 8.190 nan 0.000 0.470 61 R N 0.169 120.470 120.500 -0.333 0.000 2.056 61 R HA -0.081 4.259 4.340 -0.000 0.000 0.227 61 R C 2.461 178.665 176.300 -0.159 0.000 1.149 61 R CA 1.729 57.549 56.100 -0.466 0.000 0.937 61 R CB -0.405 29.538 30.300 -0.596 0.000 0.835 61 R HN 0.664 nan 8.270 nan 0.000 0.430 62 R N 0.554 120.963 120.500 -0.152 0.000 2.341 62 R HA -0.064 4.276 4.340 -0.000 0.000 0.213 62 R C 1.866 178.108 176.300 -0.097 0.000 1.082 62 R CA 1.023 57.042 56.100 -0.134 0.000 1.017 62 R CB -0.473 29.704 30.300 -0.204 0.000 0.860 62 R HN 0.316 nan 8.270 nan 0.000 0.473 63 I N 0.028 120.575 120.570 -0.038 0.000 2.353 63 I HA -0.185 3.985 4.170 -0.000 0.000 0.248 63 I C 1.048 177.056 176.117 -0.182 0.000 1.119 63 I CA 1.158 62.409 61.300 -0.081 0.000 1.417 63 I CB 0.002 37.983 38.000 -0.031 0.000 1.078 63 I HN 0.091 nan 8.210 nan 0.000 0.421 64 Y N 0.368 120.632 120.300 -0.059 0.000 2.485 64 Y HA 0.316 4.866 4.550 -0.000 0.000 0.260 64 Y C 1.830 177.728 175.900 -0.002 0.000 1.173 64 Y CA 0.245 58.332 58.100 -0.021 0.000 1.252 64 Y CB 0.209 38.675 38.460 0.010 0.000 1.123 64 Y HN 0.236 nan 8.280 nan 0.000 0.524 65 G N 0.203 109.052 108.800 0.082 0.000 2.353 65 G HA2 -0.368 3.591 3.960 -0.000 0.000 0.258 65 G HA3 -0.368 3.591 3.960 -0.000 0.000 0.258 65 G C 0.428 175.390 174.900 0.103 0.000 1.013 65 G CA 0.343 45.481 45.100 0.063 0.000 0.622 65 G HN 0.456 nan 8.290 nan 0.000 0.535 66 V N 0.164 120.173 119.914 0.159 0.000 2.617 66 V HA 0.539 4.659 4.120 -0.000 0.000 0.304 66 V C 1.265 177.438 176.094 0.131 0.000 1.040 66 V CA -0.250 62.167 62.300 0.195 0.000 1.149 66 V CB 0.671 32.692 31.823 0.329 0.000 0.914 66 V HN 0.426 nan 8.190 nan 0.000 0.487 67 L N 2.388 123.700 121.223 0.147 0.000 2.490 67 L HA 0.353 4.693 4.340 -0.000 0.000 0.245 67 L C 1.830 178.809 176.870 0.183 0.000 1.185 67 L CA -0.070 54.846 54.840 0.126 0.000 0.813 67 L CB 0.312 42.442 42.059 0.118 0.000 1.233 67 L HN 0.884 nan 8.230 nan 0.000 0.489 68 E N 0.659 120.959 120.200 0.167 0.000 2.012 68 E HA -0.285 4.065 4.350 -0.000 0.000 0.211 68 E C 1.979 178.744 176.600 0.275 0.000 1.029 68 E CA 1.907 58.451 56.400 0.241 0.000 0.867 68 E CB -0.161 29.647 29.700 0.179 0.000 0.790 68 E HN 0.442 nan 8.360 nan 0.000 0.482 69 R N 0.786 121.387 120.500 0.169 0.000 2.179 69 R HA -0.273 4.067 4.340 -0.000 0.000 0.238 69 R C 2.490 178.851 176.300 0.102 0.000 1.119 69 R CA 2.757 58.925 56.100 0.113 0.000 0.915 69 R CB -1.411 28.928 30.300 0.065 0.000 0.870 69 R HN 0.540 nan 8.270 nan 0.000 0.432 70 Q N -1.462 118.391 119.800 0.088 0.000 2.173 70 Q HA -0.229 4.111 4.340 -0.000 0.000 0.208 70 Q C 2.010 178.037 176.000 0.046 0.000 0.989 70 Q CA 2.202 58.007 55.803 0.003 0.000 0.872 70 Q CB -0.373 28.393 28.738 0.047 0.000 0.909 70 Q HN 0.454 nan 8.270 nan 0.000 0.420 71 F N 0.858 120.889 119.950 0.135 0.000 2.051 71 F HA -0.167 4.360 4.527 0.000 0.000 0.296 71 F C 2.424 178.419 175.800 0.324 0.000 1.122 71 F CA 1.942 60.123 58.000 0.303 0.000 1.201 71 F CB -0.579 38.555 39.000 0.225 0.000 0.978 71 F HN 0.019 nan 8.300 nan 0.000 0.472 72 R N 0.785 121.447 120.500 0.270 0.000 2.179 72 R HA -0.313 4.027 4.340 -0.000 0.000 0.238 72 R C 1.957 178.302 176.300 0.075 0.000 1.119 72 R CA 2.700 58.922 56.100 0.203 0.000 0.915 72 R CB -1.115 29.233 30.300 0.080 0.000 0.870 72 R HN 0.378 nan 8.270 nan 0.000 0.432 73 N N -1.162 117.527 118.700 -0.018 0.000 2.096 73 N HA -0.236 4.504 4.740 -0.000 0.000 0.195 73 N C 1.535 177.006 175.510 -0.064 0.000 1.017 73 N CA 1.923 54.923 53.050 -0.083 0.000 0.870 73 N CB -0.504 37.884 38.487 -0.165 0.000 1.024 73 N HN 0.285 nan 8.380 nan 0.000 0.434 74 Y N -0.096 120.166 120.300 -0.063 0.000 2.114 74 Y HA -0.280 4.270 4.550 -0.000 0.000 0.282 74 Y C 2.313 178.147 175.900 -0.109 0.000 1.165 74 Y CA 1.383 59.421 58.100 -0.103 0.000 1.148 74 Y CB -1.119 37.250 38.460 -0.151 0.000 0.972 74 Y HN 0.225 nan 8.280 nan 0.000 0.504 75 Y N 1.021 121.288 120.300 -0.054 0.000 2.128 75 Y HA -0.269 4.281 4.550 -0.000 0.000 0.284 75 Y C 2.214 178.108 175.900 -0.011 0.000 1.154 75 Y CA 1.893 59.972 58.100 -0.036 0.000 1.149 75 Y CB -0.600 37.922 38.460 0.104 0.000 0.976 75 Y HN 0.006 nan 8.280 nan 0.000 0.505 76 K N -0.294 119.969 120.400 -0.228 0.000 2.127 76 K HA -0.289 4.031 4.320 -0.000 0.000 0.208 76 K C 2.058 178.499 176.600 -0.266 0.000 1.047 76 K CA 1.938 58.036 56.287 -0.313 0.000 0.927 76 K CB -0.191 32.228 32.500 -0.136 0.000 0.716 76 K HN 0.364 nan 8.250 nan 0.000 0.450 77 E N 0.612 120.719 120.200 -0.155 0.000 2.076 77 E HA -0.055 4.295 4.350 -0.000 0.000 0.190 77 E C 1.766 178.294 176.600 -0.120 0.000 0.979 77 E CA 1.160 57.500 56.400 -0.100 0.000 0.807 77 E CB -0.112 29.577 29.700 -0.018 0.000 0.761 77 E HN 0.250 nan 8.360 nan 0.000 0.454 78 A N 0.980 123.723 122.820 -0.130 0.000 1.917 78 A HA -0.166 4.154 4.320 -0.000 0.000 0.219 78 A C 2.424 179.917 177.584 -0.151 0.000 1.182 78 A CA 2.354 54.325 52.037 -0.109 0.000 0.633 78 A CB -1.076 17.892 19.000 -0.054 0.000 0.819 78 A HN 0.405 nan 8.150 nan 0.000 0.448 79 A N 0.611 123.253 122.820 -0.297 0.000 1.872 79 A HA -0.109 4.211 4.320 -0.000 0.000 0.214 79 A C 2.190 179.681 177.584 -0.154 0.000 1.187 79 A CA 1.574 53.461 52.037 -0.250 0.000 0.614 79 A CB -0.529 18.219 19.000 -0.420 0.000 0.826 79 A HN 0.709 nan 8.150 nan 0.000 0.442 80 R N -0.230 120.174 120.500 -0.159 0.000 2.152 80 R HA 0.063 4.403 4.340 -0.000 0.000 0.232 80 R C 0.253 176.510 176.300 -0.072 0.000 1.117 80 R CA 0.442 56.480 56.100 -0.102 0.000 0.981 80 R CB -0.914 29.328 30.300 -0.097 0.000 0.870 80 R HN 0.383 nan 8.270 nan 0.000 0.451 81 L N 2.539 123.719 121.223 -0.072 0.000 2.485 81 L HA 0.043 4.383 4.340 -0.000 0.000 0.275 81 L C 0.781 177.627 176.870 -0.039 0.000 1.207 81 L CA 0.121 54.932 54.840 -0.049 0.000 0.855 81 L CB 0.678 42.710 42.059 -0.044 0.000 1.114 81 L HN 0.257 nan 8.230 nan 0.000 0.485 82 K N 2.205 122.588 120.400 -0.029 0.000 2.720 82 K HA 0.015 4.335 4.320 -0.000 0.000 0.206 82 K C 0.642 177.231 176.600 -0.018 0.000 1.000 82 K CA 0.027 56.301 56.287 -0.022 0.000 1.067 82 K CB -0.221 32.269 32.500 -0.017 0.000 0.861 82 K HN 0.796 nan 8.250 nan 0.000 0.492 83 G N 0.635 109.422 108.800 -0.021 0.000 3.251 83 G HA2 0.087 4.047 3.960 -0.000 0.000 0.248 83 G HA3 0.087 4.047 3.960 -0.000 0.000 0.248 83 G C -1.362 173.531 174.900 -0.013 0.000 1.320 83 G CA -0.790 44.300 45.100 -0.016 0.000 0.982 83 G HN 0.221 nan 8.290 nan 0.000 0.575 84 N N -0.291 118.404 118.700 -0.008 0.000 2.442 84 N HA 0.101 4.841 4.740 -0.000 0.000 0.265 84 N C 1.346 176.859 175.510 0.006 0.000 1.138 84 N CA 0.001 53.053 53.050 0.003 0.000 0.956 84 N CB 0.753 39.242 38.487 0.003 0.000 1.067 84 N HN 0.286 nan 8.380 nan 0.000 0.474 85 T N 2.962 117.528 114.554 0.021 0.000 2.665 85 T HA -0.162 4.188 4.350 -0.000 0.000 0.268 85 T C 1.823 176.557 174.700 0.057 0.000 1.035 85 T CA 1.542 63.665 62.100 0.037 0.000 1.151 85 T CB -0.607 68.317 68.868 0.093 0.000 0.862 85 T HN 0.781 nan 8.240 nan 0.000 0.438 86 G N 1.448 110.287 108.800 0.065 0.000 2.628 86 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.217 86 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.217 86 G C 1.444 176.358 174.900 0.023 0.000 1.240 86 G CA 1.052 46.187 45.100 0.059 0.000 0.792 86 G HN 0.432 nan 8.290 nan 0.000 0.593 87 E N 0.828 121.030 120.200 0.003 0.000 2.058 87 E HA -0.170 4.180 4.350 -0.000 0.000 0.194 87 E C 2.527 179.106 176.600 -0.035 0.000 0.997 87 E CA 1.179 57.565 56.400 -0.023 0.000 0.801 87 E CB -0.316 29.366 29.700 -0.030 0.000 0.746 87 E HN 0.249 nan 8.360 nan 0.000 0.450 88 N N 1.022 119.706 118.700 -0.026 0.000 2.091 88 N HA -0.213 4.526 4.740 -0.000 0.000 0.193 88 N C 1.851 177.327 175.510 -0.056 0.000 1.021 88 N CA 0.950 53.978 53.050 -0.037 0.000 0.862 88 N CB -0.571 37.898 38.487 -0.030 0.000 1.018 88 N HN 0.177 nan 8.380 nan 0.000 0.429 89 L N 0.819 122.017 121.223 -0.043 0.000 1.988 89 L HA -0.054 4.286 4.340 -0.000 0.000 0.207 89 L C 1.959 178.744 176.870 -0.141 0.000 1.071 89 L CA 1.404 56.197 54.840 -0.078 0.000 0.744 89 L CB -0.910 41.137 42.059 -0.020 0.000 0.893 89 L HN 0.046 nan 8.230 nan 0.000 0.433 90 L N 0.032 121.197 121.223 -0.096 0.000 2.013 90 L HA -0.236 4.104 4.340 -0.000 0.000 0.212 90 L C 2.802 179.590 176.870 -0.137 0.000 1.073 90 L CA 2.165 56.936 54.840 -0.116 0.000 0.753 90 L CB -2.292 39.737 42.059 -0.049 0.000 0.890 90 L HN 0.462 nan 8.230 nan 0.000 0.432 91 A N -0.131 122.622 122.820 -0.111 0.000 1.859 91 A HA -0.219 4.101 4.320 -0.000 0.000 0.217 91 A C 2.257 179.783 177.584 -0.096 0.000 1.198 91 A CA 1.590 53.569 52.037 -0.096 0.000 0.629 91 A CB -0.827 18.128 19.000 -0.076 0.000 0.830 91 A HN 0.333 nan 8.150 nan 0.000 0.446 92 L N -0.640 120.500 121.223 -0.139 0.000 2.081 92 L HA -0.206 4.134 4.340 -0.000 0.000 0.212 92 L C 2.608 179.280 176.870 -0.329 0.000 1.080 92 L CA 1.647 56.372 54.840 -0.191 0.000 0.754 92 L CB -1.268 40.665 42.059 -0.209 0.000 0.893 92 L HN 0.435 nan 8.230 nan 0.000 0.433 93 L N -0.631 120.340 121.223 -0.419 0.000 2.027 93 L HA -0.217 4.123 4.340 -0.000 0.000 0.206 93 L C 2.439 179.217 176.870 -0.154 0.000 1.074 93 L CA 1.116 55.620 54.840 -0.561 0.000 0.745 93 L CB -0.368 41.129 42.059 -0.936 0.000 0.898 93 L HN 0.175 nan 8.230 nan 0.000 0.433 94 E N 0.178 120.389 120.200 0.018 0.000 2.338 94 E HA -0.124 4.226 4.350 -0.000 0.000 0.197 94 E C 1.991 178.735 176.600 0.241 0.000 1.007 94 E CA 0.912 57.462 56.400 0.250 0.000 0.849 94 E CB -0.088 29.720 29.700 0.180 0.000 0.774 94 E HN 0.377 nan 8.360 nan 0.000 0.506 95 G N -0.036 108.828 108.800 0.106 0.000 2.650 95 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.214 95 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.214 95 G C 0.396 175.344 174.900 0.080 0.000 1.136 95 G CA -0.311 44.828 45.100 0.064 0.000 0.789 95 G HN 0.084 nan 8.290 nan 0.000 0.536 96 R N 0.291 120.865 120.500 0.122 0.000 2.502 96 R HA 0.100 4.440 4.340 -0.000 0.000 0.292 96 R C 1.282 177.706 176.300 0.208 0.000 0.998 96 R CA -0.608 55.598 56.100 0.177 0.000 1.056 96 R CB 0.836 31.263 30.300 0.211 0.000 0.939 96 R HN 0.157 nan 8.270 nan 0.000 0.411 97 L N 4.362 125.721 121.223 0.227 0.000 1.971 97 L HA -0.285 4.055 4.340 -0.000 0.000 0.215 97 L C 1.900 178.886 176.870 0.193 0.000 1.072 97 L CA 2.387 57.353 54.840 0.211 0.000 0.758 97 L CB -0.586 41.605 42.059 0.220 0.000 0.889 97 L HN 0.785 nan 8.230 nan 0.000 0.433 98 D N -1.314 119.199 120.400 0.188 0.000 2.203 98 D HA -0.288 4.352 4.640 -0.000 0.000 0.199 98 D C 1.788 178.202 176.300 0.189 0.000 0.997 98 D CA 1.845 55.949 54.000 0.173 0.000 0.863 98 D CB -0.843 40.051 40.800 0.157 0.000 0.928 98 D HN 0.599 nan 8.370 nan 0.000 0.458 99 N N 0.234 119.062 118.700 0.214 0.000 2.148 99 N HA -0.121 4.619 4.740 -0.000 0.000 0.186 99 N C 1.822 177.494 175.510 0.270 0.000 1.031 99 N CA 1.832 55.021 53.050 0.232 0.000 0.848 99 N CB -0.157 38.510 38.487 0.301 0.000 1.005 99 N HN 0.049 nan 8.380 nan 0.000 0.427 100 V N 0.397 120.469 119.914 0.264 0.000 2.250 100 V HA -0.262 3.858 4.120 -0.000 0.000 0.250 100 V C 2.401 178.613 176.094 0.197 0.000 1.060 100 V CA 1.744 64.203 62.300 0.265 0.000 1.030 100 V CB -0.852 31.121 31.823 0.251 0.000 0.643 100 V HN 0.213 nan 8.190 nan 0.000 0.445 101 V N -0.710 119.334 119.914 0.217 0.000 2.250 101 V HA -0.365 3.755 4.120 -0.000 0.000 0.250 101 V C 2.257 178.454 176.094 0.171 0.000 1.060 101 V CA 2.861 65.315 62.300 0.255 0.000 1.030 101 V CB -0.844 31.140 31.823 0.269 0.000 0.643 101 V HN 0.698 nan 8.190 nan 0.000 0.445 102 Y N 1.408 121.747 120.300 0.065 0.000 2.151 102 Y HA -0.227 4.323 4.550 -0.000 0.000 0.284 102 Y C 2.485 178.336 175.900 -0.080 0.000 1.166 102 Y CA 1.714 59.813 58.100 -0.001 0.000 1.163 102 Y CB -0.207 38.244 38.460 -0.015 0.000 0.974 102 Y HN 0.101 nan 8.280 nan 0.000 0.511 103 R N 0.019 120.452 120.500 -0.113 0.000 2.323 103 R HA 0.039 4.379 4.340 -0.000 0.000 0.198 103 R C 0.400 176.486 176.300 -0.357 0.000 0.988 103 R CA 0.693 56.642 56.100 -0.252 0.000 1.041 103 R CB -0.272 30.025 30.300 -0.004 0.000 0.926 103 R HN 0.479 nan 8.270 nan 0.000 0.476 104 M N -0.706 118.642 119.600 -0.419 0.000 2.876 104 M HA 0.189 4.669 4.480 -0.000 0.000 0.367 104 M C 0.671 176.444 176.300 -0.878 0.000 1.242 104 M CA -0.103 54.824 55.300 -0.621 0.000 0.889 104 M CB 1.529 33.735 32.600 -0.657 0.000 1.353 104 M HN 0.298 nan 8.290 nan 0.000 0.511 105 G N 0.860 109.307 108.800 -0.588 0.000 2.708 105 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.229 105 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.229 105 G C 0.064 174.828 174.900 -0.227 0.000 1.236 105 G CA -0.143 44.703 45.100 -0.424 0.000 0.749 105 G HN 0.394 nan 8.290 nan 0.000 0.515 106 F N 2.492 122.387 119.950 -0.091 0.000 2.642 106 F HA 0.400 4.927 4.527 -0.000 0.000 0.371 106 F C 1.510 177.299 175.800 -0.017 0.000 1.120 106 F CA 0.814 58.788 58.000 -0.042 0.000 1.331 106 F CB -0.677 38.313 39.000 -0.017 0.000 1.044 106 F HN 1.651 nan 8.300 nan 0.000 0.594 107 G N 0.789 109.713 108.800 0.206 0.000 2.797 107 G HA2 0.185 4.145 3.960 -0.000 0.000 0.686 107 G HA3 0.185 4.145 3.960 -0.000 0.000 0.686 107 G C 0.421 175.411 174.900 0.150 0.000 1.452 107 G CA -0.324 44.873 45.100 0.162 0.000 0.986 107 G HN 1.214 nan 8.290 nan 0.000 0.595 108 A N 1.333 124.243 122.820 0.150 0.000 1.850 108 A HA 0.580 4.900 4.320 -0.000 0.000 0.212 108 A C 1.837 179.609 177.584 0.313 0.000 1.208 108 A CA 2.519 54.651 52.037 0.159 0.000 0.609 108 A CB -0.401 18.662 19.000 0.105 0.000 0.860 108 A HN 2.485 nan 8.150 nan 0.000 0.448 109 T N -4.458 110.237 114.554 0.235 0.000 2.940 109 T HA 0.495 4.845 4.350 -0.000 0.000 0.288 109 T C 0.679 175.355 174.700 -0.039 0.000 1.045 109 T CA -0.690 61.476 62.100 0.111 0.000 1.018 109 T CB 1.452 70.340 68.868 0.033 0.000 1.151 109 T HN 0.246 nan 8.240 nan 0.000 0.529 110 R N 0.418 120.657 120.500 -0.435 0.000 2.105 110 R HA -0.062 4.278 4.340 -0.000 0.000 0.239 110 R C 2.485 178.737 176.300 -0.079 0.000 1.135 110 R CA 1.434 57.331 56.100 -0.338 0.000 0.967 110 R CB -0.889 29.150 30.300 -0.435 0.000 0.861 110 R HN 0.820 nan 8.270 nan 0.000 0.442 111 A N 0.726 123.513 122.820 -0.055 0.000 2.066 111 A HA -0.145 4.175 4.320 -0.000 0.000 0.218 111 A C 1.942 179.544 177.584 0.030 0.000 1.157 111 A CA 1.015 53.057 52.037 0.008 0.000 0.670 111 A CB -0.162 18.849 19.000 0.019 0.000 0.804 111 A HN 0.375 nan 8.150 nan 0.000 0.453 112 E N -0.159 120.063 120.200 0.037 0.000 2.122 112 E HA 0.042 4.392 4.350 -0.000 0.000 0.190 112 E C 2.043 178.680 176.600 0.062 0.000 0.977 112 E CA 0.718 57.146 56.400 0.048 0.000 0.820 112 E CB -0.180 29.562 29.700 0.070 0.000 0.770 112 E HN 0.498 nan 8.360 nan 0.000 0.462 113 A N 2.004 124.887 122.820 0.106 0.000 1.969 113 A HA -0.169 4.151 4.320 -0.000 0.000 0.218 113 A C 2.170 179.814 177.584 0.100 0.000 1.169 113 A CA 1.152 53.269 52.037 0.134 0.000 0.635 113 A CB -0.554 18.573 19.000 0.210 0.000 0.810 113 A HN 0.158 nan 8.150 nan 0.000 0.445 114 R N 0.163 120.714 120.500 0.086 0.000 2.103 114 R HA -0.266 4.074 4.340 -0.000 0.000 0.234 114 R C 2.308 178.662 176.300 0.089 0.000 1.132 114 R CA 2.445 58.600 56.100 0.092 0.000 0.925 114 R CB -0.791 29.561 30.300 0.086 0.000 0.842 114 R HN 0.682 nan 8.270 nan 0.000 0.430 115 Q N 0.356 120.181 119.800 0.041 0.000 2.248 115 Q HA -0.149 4.191 4.340 -0.000 0.000 0.208 115 Q C 2.308 178.269 176.000 -0.065 0.000 0.984 115 Q CA 1.704 57.479 55.803 -0.047 0.000 0.875 115 Q CB -0.140 28.461 28.738 -0.228 0.000 0.910 115 Q HN 0.507 nan 8.270 nan 0.000 0.433 116 L N -0.578 120.635 121.223 -0.016 0.000 2.056 116 L HA -0.172 4.168 4.340 -0.000 0.000 0.207 116 L C 2.285 179.190 176.870 0.057 0.000 1.078 116 L CA 0.857 55.698 54.840 0.003 0.000 0.749 116 L CB -0.376 41.695 42.059 0.019 0.000 0.901 116 L HN 0.181 nan 8.230 nan 0.000 0.433 117 V N -1.258 118.706 119.914 0.084 0.000 2.221 117 V HA -0.279 3.841 4.120 -0.000 0.000 0.242 117 V C 2.594 178.753 176.094 0.109 0.000 1.041 117 V CA 1.928 64.277 62.300 0.081 0.000 0.995 117 V CB -0.838 31.041 31.823 0.093 0.000 0.635 117 V HN 0.464 nan 8.190 nan 0.000 0.448 118 S N 0.051 115.847 115.700 0.161 0.000 2.392 118 S HA -0.281 4.189 4.470 -0.000 0.000 0.232 118 S C 1.490 176.164 174.600 0.123 0.000 1.041 118 S CA 1.989 60.283 58.200 0.157 0.000 1.026 118 S CB -0.584 62.740 63.200 0.206 0.000 0.845 118 S HN 0.792 nan 8.310 nan 0.000 0.465 119 H N 1.015 120.093 119.070 0.013 0.000 2.770 119 H HA 0.420 4.976 4.556 -0.000 0.000 0.315 119 H C 0.623 175.946 175.328 -0.008 0.000 1.127 119 H CA 0.068 56.118 56.048 0.004 0.000 1.155 119 H CB -0.503 29.262 29.762 0.005 0.000 1.397 119 H HN 0.325 nan 8.280 nan 0.000 0.538 120 K N -0.538 119.904 120.400 0.071 0.000 2.914 120 K HA -0.269 4.051 4.320 -0.000 0.000 0.253 120 K C 1.027 177.635 176.600 0.014 0.000 0.986 120 K CA 0.698 57.000 56.287 0.024 0.000 0.730 120 K CB -1.186 31.318 32.500 0.007 0.000 1.228 120 K HN 0.576 nan 8.250 nan 0.000 0.483 121 A N -0.140 122.695 122.820 0.026 0.000 2.251 121 A HA 0.183 4.503 4.320 -0.000 0.000 0.209 121 A C 0.465 178.009 177.584 -0.067 0.000 1.187 121 A CA 0.215 52.241 52.037 -0.018 0.000 0.823 121 A CB 0.079 19.071 19.000 -0.013 0.000 0.846 121 A HN 0.214 nan 8.150 nan 0.000 0.486 122 I N -1.611 118.927 120.570 -0.054 0.000 3.002 122 I HA 0.644 4.814 4.170 -0.000 0.000 0.310 122 I C -0.360 175.708 176.117 -0.083 0.000 1.087 122 I CA -0.993 60.258 61.300 -0.082 0.000 1.017 122 I CB 1.574 39.546 38.000 -0.045 0.000 1.226 122 I HN 0.296 nan 8.210 nan 0.000 0.443 123 M N 2.969 122.515 119.600 -0.090 0.000 2.325 123 M HA 0.557 5.037 4.480 -0.000 0.000 0.285 123 M C -2.304 173.948 176.300 -0.079 0.000 1.119 123 M CA -0.381 54.866 55.300 -0.088 0.000 0.959 123 M CB 2.030 34.589 32.600 -0.068 0.000 1.737 123 M HN 0.229 nan 8.290 nan 0.000 0.486 124 V N 4.804 124.649 119.914 -0.114 0.000 2.448 124 V HA 0.457 4.577 4.120 -0.000 0.000 0.295 124 V C -0.087 175.981 176.094 -0.043 0.000 1.025 124 V CA -0.527 61.721 62.300 -0.088 0.000 0.859 124 V CB 1.524 33.233 31.823 -0.191 0.000 0.988 124 V HN 1.087 nan 8.190 nan 0.000 0.431 125 N N 3.655 122.356 118.700 0.001 0.000 2.714 125 N HA -0.184 4.556 4.740 -0.000 0.000 0.253 125 N C 1.040 176.554 175.510 0.006 0.000 1.024 125 N CA 1.444 54.505 53.050 0.018 0.000 0.726 125 N CB -0.932 37.575 38.487 0.034 0.000 0.908 125 N HN 1.538 nan 8.380 nan 0.000 0.542 126 G N -1.295 107.503 108.800 -0.002 0.000 2.179 126 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.257 126 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.257 126 G C 0.064 174.955 174.900 -0.014 0.000 1.010 126 G CA 0.738 45.834 45.100 -0.006 0.000 0.736 126 G HN 0.539 nan 8.290 nan 0.000 0.513 127 R N -0.841 119.642 120.500 -0.028 0.000 2.514 127 R HA 0.590 4.930 4.340 -0.000 0.000 0.296 127 R C 0.089 176.348 176.300 -0.068 0.000 1.012 127 R CA -0.372 55.706 56.100 -0.037 0.000 0.897 127 R CB 1.844 32.129 30.300 -0.024 0.000 1.184 127 R HN 0.519 nan 8.270 nan 0.000 0.440 128 V N 4.586 124.466 119.914 -0.056 0.000 2.843 128 V HA 0.488 4.608 4.120 -0.000 0.000 0.305 128 V C -0.529 175.513 176.094 -0.087 0.000 1.065 128 V CA 0.250 62.510 62.300 -0.067 0.000 1.116 128 V CB 1.042 32.840 31.823 -0.042 0.000 0.968 128 V HN 0.490 nan 8.190 nan 0.000 0.487 129 V N 5.760 125.611 119.914 -0.106 0.000 3.114 129 V HA 0.585 4.705 4.120 -0.000 0.000 0.308 129 V C -0.091 175.975 176.094 -0.046 0.000 1.168 129 V CA -0.284 61.947 62.300 -0.116 0.000 1.015 129 V CB 2.203 33.844 31.823 -0.304 0.000 1.050 129 V HN 0.955 nan 8.190 nan 0.000 0.433 130 N N 0.461 119.161 118.700 -0.001 0.000 2.193 130 N HA 0.187 4.926 4.740 -0.000 0.000 0.236 130 N C -0.658 174.894 175.510 0.071 0.000 1.347 130 N CA -0.134 52.939 53.050 0.037 0.000 0.812 130 N CB 0.694 39.197 38.487 0.027 0.000 1.297 130 N HN 0.604 nan 8.380 nan 0.000 0.499 131 I N 1.782 122.411 120.570 0.098 0.000 2.282 131 I HA 0.320 4.490 4.170 -0.000 0.000 0.290 131 I C 1.594 177.817 176.117 0.176 0.000 1.090 131 I CA -0.517 60.869 61.300 0.144 0.000 1.231 131 I CB 1.337 39.456 38.000 0.197 0.000 1.434 131 I HN 0.046 nan 8.210 nan 0.000 0.487 132 A N 4.101 127.010 122.820 0.150 0.000 2.042 132 A HA -0.212 4.108 4.320 -0.000 0.000 0.222 132 A C 2.162 179.865 177.584 0.198 0.000 1.167 132 A CA 2.253 54.388 52.037 0.163 0.000 0.649 132 A CB -0.461 18.626 19.000 0.146 0.000 0.809 132 A HN 0.741 nan 8.150 nan 0.000 0.457 133 S N -2.346 113.471 115.700 0.195 0.000 2.634 133 S HA 0.170 4.640 4.470 -0.000 0.000 0.221 133 S C 0.247 174.968 174.600 0.200 0.000 0.952 133 S CA -0.526 57.800 58.200 0.210 0.000 0.930 133 S CB -0.705 62.594 63.200 0.165 0.000 0.780 133 S HN 0.449 nan 8.310 nan 0.000 0.498 134 Y N 2.836 123.191 120.300 0.091 0.000 2.620 134 Y HA 0.271 4.821 4.550 -0.000 0.000 0.330 134 Y C 0.487 176.418 175.900 0.053 0.000 1.186 134 Y CA -0.157 57.980 58.100 0.061 0.000 1.467 134 Y CB 0.401 38.888 38.460 0.046 0.000 1.262 134 Y HN 0.170 nan 8.280 nan 0.000 0.550 135 Q N 4.630 124.252 119.800 -0.298 0.000 2.314 135 Q HA 0.350 4.689 4.340 -0.000 0.000 0.257 135 Q C -1.362 174.549 176.000 -0.148 0.000 0.975 135 Q CA -0.363 55.347 55.803 -0.155 0.000 0.933 135 Q CB 0.796 29.437 28.738 -0.162 0.000 1.195 135 Q HN 0.586 nan 8.270 nan 0.000 0.426 136 V N 4.329 124.213 119.914 -0.049 0.000 2.353 136 V HA 0.278 4.398 4.120 -0.000 0.000 0.264 136 V C 0.350 176.164 176.094 -0.466 0.000 1.049 136 V CA -0.403 61.795 62.300 -0.170 0.000 0.896 136 V CB 0.242 31.883 31.823 -0.303 0.000 1.025 136 V HN 0.919 nan 8.190 nan 0.000 0.475 137 S N 7.526 123.080 115.700 -0.243 0.000 2.641 137 S HA 0.514 4.984 4.470 -0.000 0.000 0.261 137 S C -2.137 172.409 174.600 -0.090 0.000 1.257 137 S CA -1.108 57.007 58.200 -0.143 0.000 0.983 137 S CB 0.954 64.140 63.200 -0.023 0.000 0.990 137 S HN 0.579 nan 8.310 nan 0.000 0.572 138 P HA 0.206 nan 4.420 nan 0.000 0.273 138 P C -0.239 177.247 177.300 0.310 0.000 1.250 138 P CA -0.056 63.345 63.100 0.501 0.000 0.793 138 P CB 0.050 31.944 31.700 0.323 0.000 1.011 139 N N -2.727 116.160 118.700 0.311 0.000 2.895 139 N HA -0.157 4.583 4.740 -0.000 0.000 0.237 139 N C -0.142 175.479 175.510 0.184 0.000 0.934 139 N CA 1.440 54.607 53.050 0.194 0.000 0.984 139 N CB -2.124 36.440 38.487 0.128 0.000 1.089 139 N HN 0.514 nan 8.380 nan 0.000 0.604 140 D N 0.597 121.125 120.400 0.213 0.000 2.419 140 D HA 0.226 4.866 4.640 -0.000 0.000 0.236 140 D C 0.743 177.142 176.300 0.164 0.000 1.165 140 D CA 0.162 54.249 54.000 0.146 0.000 0.882 140 D CB 0.845 41.686 40.800 0.070 0.000 1.201 140 D HN 0.161 nan 8.370 nan 0.000 0.443 141 V N -0.554 119.427 119.914 0.111 0.000 2.349 141 V HA 0.420 4.540 4.120 -0.000 0.000 0.284 141 V C -0.133 176.018 176.094 0.095 0.000 1.014 141 V CA -0.987 61.376 62.300 0.105 0.000 0.826 141 V CB 1.280 33.148 31.823 0.075 0.000 1.009 141 V HN 0.180 nan 8.190 nan 0.000 0.431 142 V N 4.873 124.871 119.914 0.139 0.000 2.432 142 V HA 0.718 4.838 4.120 -0.000 0.000 0.271 142 V C 0.682 176.895 176.094 0.198 0.000 1.046 142 V CA 0.445 62.845 62.300 0.166 0.000 0.945 142 V CB 0.772 32.746 31.823 0.252 0.000 0.992 142 V HN 1.190 nan 8.190 nan 0.000 0.471 143 S N 5.108 120.849 115.700 0.068 0.000 2.627 143 S HA 0.803 5.273 4.470 -0.000 0.000 0.283 143 S C -0.953 173.518 174.600 -0.216 0.000 1.127 143 S CA -0.920 57.259 58.200 -0.035 0.000 0.863 143 S CB 2.018 65.207 63.200 -0.019 0.000 1.121 143 S HN 0.426 nan 8.310 nan 0.000 0.479 144 I N 1.481 121.850 120.570 -0.336 0.000 2.441 144 I HA 0.416 4.586 4.170 -0.000 0.000 0.295 144 I C 0.413 176.416 176.117 -0.189 0.000 0.994 144 I CA -0.980 60.108 61.300 -0.355 0.000 1.144 144 I CB 1.437 39.117 38.000 -0.533 0.000 1.314 144 I HN 0.521 nan 8.210 nan 0.000 0.445 145 R N 4.131 124.547 120.500 -0.139 0.000 2.480 145 R HA -0.052 4.288 4.340 -0.000 0.000 0.303 145 R C 0.959 177.210 176.300 -0.081 0.000 0.985 145 R CA -0.023 56.025 56.100 -0.087 0.000 1.051 145 R CB 0.479 30.741 30.300 -0.063 0.000 0.935 145 R HN 0.614 nan 8.270 nan 0.000 0.410 146 E N 3.629 123.792 120.200 -0.062 0.000 2.147 146 E HA -0.282 4.068 4.350 -0.000 0.000 0.199 146 E C 1.062 177.637 176.600 -0.042 0.000 1.005 146 E CA 1.895 58.265 56.400 -0.050 0.000 0.810 146 E CB -0.315 29.364 29.700 -0.034 0.000 0.736 146 E HN 0.541 nan 8.360 nan 0.000 0.460 147 K N 0.167 120.546 120.400 -0.036 0.000 2.504 147 K HA 0.244 4.564 4.320 -0.000 0.000 0.195 147 K C 1.453 178.035 176.600 -0.030 0.000 1.036 147 K CA 1.214 57.485 56.287 -0.027 0.000 0.984 147 K CB 0.104 32.593 32.500 -0.019 0.000 0.788 147 K HN 0.213 nan 8.250 nan 0.000 0.488 148 A N 1.101 123.892 122.820 -0.047 0.000 2.498 148 A HA 0.110 4.430 4.320 -0.000 0.000 0.238 148 A C 1.668 179.206 177.584 -0.076 0.000 1.225 148 A CA -0.111 51.893 52.037 -0.054 0.000 0.978 148 A CB 0.029 18.994 19.000 -0.059 0.000 1.142 148 A HN 0.332 nan 8.150 nan 0.000 0.552 149 K N -0.183 120.166 120.400 -0.084 0.000 2.228 149 K HA 0.057 4.377 4.320 -0.000 0.000 0.202 149 K C 1.373 177.942 176.600 -0.052 0.000 1.051 149 K CA 1.461 57.691 56.287 -0.095 0.000 0.960 149 K CB -0.043 32.398 32.500 -0.099 0.000 0.743 149 K HN 0.026 nan 8.250 nan 0.000 0.458 150 K N 1.637 122.014 120.400 -0.037 0.000 2.404 150 K HA 0.122 4.442 4.320 -0.000 0.000 0.194 150 K C 0.160 176.749 176.600 -0.018 0.000 1.023 150 K CA 0.040 56.314 56.287 -0.022 0.000 1.094 150 K CB -0.013 32.476 32.500 -0.018 0.000 0.841 150 K HN 0.315 nan 8.250 nan 0.000 0.523 151 Q N -0.653 119.132 119.800 -0.024 0.000 2.700 151 Q HA -0.051 4.289 4.340 -0.000 0.000 0.232 151 Q C 0.997 176.991 176.000 -0.010 0.000 1.110 151 Q CA 0.764 56.556 55.803 -0.019 0.000 1.026 151 Q CB 0.789 29.511 28.738 -0.027 0.000 1.311 151 Q HN 0.231 nan 8.270 nan 0.000 0.583 152 S N 0.249 115.945 115.700 -0.006 0.000 2.371 152 S HA -0.114 4.356 4.470 -0.000 0.000 0.221 152 S C 1.747 176.350 174.600 0.005 0.000 1.036 152 S CA 1.046 59.246 58.200 -0.000 0.000 0.965 152 S CB -0.140 63.060 63.200 0.000 0.000 0.845 152 S HN 0.679 nan 8.310 nan 0.000 0.475 153 R N 1.685 122.187 120.500 0.004 0.000 2.091 153 R HA -0.079 4.261 4.340 -0.000 0.000 0.238 153 R C 2.171 178.487 176.300 0.026 0.000 1.136 153 R CA 1.891 57.999 56.100 0.013 0.000 0.959 153 R CB -1.797 28.507 30.300 0.008 0.000 0.856 153 R HN 0.425 nan 8.270 nan 0.000 0.437 154 V N 1.473 121.400 119.914 0.022 0.000 2.222 154 V HA -0.388 3.732 4.120 -0.000 0.000 0.252 154 V C 2.405 178.535 176.094 0.060 0.000 1.060 154 V CA 2.396 64.723 62.300 0.046 0.000 1.027 154 V CB -1.036 30.793 31.823 0.010 0.000 0.644 154 V HN 0.507 nan 8.190 nan 0.000 0.448 155 K N 2.519 122.941 120.400 0.037 0.000 2.026 155 K HA -0.054 4.266 4.320 -0.000 0.000 0.208 155 K C 2.354 178.968 176.600 0.023 0.000 1.048 155 K CA 1.930 58.236 56.287 0.030 0.000 0.929 155 K CB -1.248 31.263 32.500 0.018 0.000 0.713 155 K HN 0.608 nan 8.250 nan 0.000 0.439 156 A N 1.828 124.661 122.820 0.021 0.000 2.084 156 A HA -0.065 4.255 4.320 -0.000 0.000 0.221 156 A C 2.401 179.997 177.584 0.020 0.000 1.161 156 A CA 1.961 54.008 52.037 0.018 0.000 0.653 156 A CB -0.578 18.434 19.000 0.019 0.000 0.802 156 A HN 0.541 nan 8.150 nan 0.000 0.457 157 A N -0.284 122.553 122.820 0.029 0.000 1.832 157 A HA 0.162 4.482 4.320 -0.000 0.000 0.214 157 A C 1.862 179.439 177.584 -0.012 0.000 1.242 157 A CA 1.221 53.272 52.037 0.024 0.000 0.603 157 A CB -0.825 18.206 19.000 0.051 0.000 0.902 157 A HN 0.404 nan 8.150 nan 0.000 0.455 158 L N 0.724 121.940 121.223 -0.010 0.000 2.270 158 L HA -0.250 4.090 4.340 -0.000 0.000 0.217 158 L C 2.377 179.220 176.870 -0.044 0.000 1.107 158 L CA 1.849 56.659 54.840 -0.051 0.000 0.772 158 L CB -0.679 41.365 42.059 -0.025 0.000 0.902 158 L HN 0.630 nan 8.230 nan 0.000 0.439 159 E N 0.780 120.968 120.200 -0.019 0.000 2.108 159 E HA -0.249 4.101 4.350 -0.000 0.000 0.203 159 E C 1.697 178.282 176.600 -0.025 0.000 1.022 159 E CA 1.953 58.344 56.400 -0.016 0.000 0.823 159 E CB -0.030 29.668 29.700 -0.004 0.000 0.744 159 E HN 0.550 nan 8.360 nan 0.000 0.456 160 L N -2.197 119.010 121.223 -0.027 0.000 2.640 160 L HA 0.388 4.728 4.340 -0.000 0.000 0.230 160 L C 2.222 179.056 176.870 -0.060 0.000 1.123 160 L CA 0.921 55.744 54.840 -0.029 0.000 0.900 160 L CB -1.291 40.764 42.059 -0.006 0.000 1.146 160 L HN 0.008 nan 8.230 nan 0.000 0.484 161 A N 2.222 124.986 122.820 -0.092 0.000 1.873 161 A HA -0.246 4.074 4.320 -0.000 0.000 0.218 161 A C 2.325 179.828 177.584 -0.135 0.000 1.193 161 A CA 2.193 54.138 52.037 -0.153 0.000 0.629 161 A CB -0.585 18.300 19.000 -0.190 0.000 0.826 161 A HN 0.644 nan 8.150 nan 0.000 0.447 162 E N 0.460 120.597 120.200 -0.106 0.000 2.150 162 E HA -0.253 4.096 4.350 -0.000 0.000 0.193 162 E C 1.626 178.185 176.600 -0.069 0.000 0.985 162 E CA 1.530 57.875 56.400 -0.091 0.000 0.814 162 E CB -0.650 29.006 29.700 -0.073 0.000 0.752 162 E HN 0.790 nan 8.360 nan 0.000 0.466 163 Q N 0.120 119.887 119.800 -0.054 0.000 2.500 163 Q HA 0.013 4.353 4.340 -0.000 0.000 0.213 163 Q C 0.909 176.890 176.000 -0.032 0.000 0.974 163 Q CA 0.521 56.303 55.803 -0.034 0.000 0.918 163 Q CB 0.123 28.849 28.738 -0.020 0.000 0.980 163 Q HN 0.017 nan 8.270 nan 0.000 0.505 164 R N -0.013 120.453 120.500 -0.056 0.000 2.944 164 R HA 0.217 4.557 4.340 -0.000 0.000 0.233 164 R C -0.228 176.026 176.300 -0.077 0.000 1.346 164 R CA -0.655 55.412 56.100 -0.055 0.000 1.082 164 R CB 0.736 30.988 30.300 -0.079 0.000 1.434 164 R HN -0.140 nan 8.270 nan 0.000 0.510 165 E N 0.797 120.952 120.200 -0.076 0.000 2.569 165 E HA 0.100 4.450 4.350 -0.000 0.000 0.258 165 E C -0.817 175.701 176.600 -0.138 0.000 1.390 165 E CA 0.707 57.058 56.400 -0.082 0.000 1.049 165 E CB 0.439 30.106 29.700 -0.054 0.000 1.009 165 E HN 0.313 nan 8.360 nan 0.000 0.580 166 K N 1.004 121.318 120.400 -0.142 0.000 2.468 166 K HA 0.362 4.682 4.320 -0.000 0.000 0.252 166 K C -2.399 174.025 176.600 -0.293 0.000 0.932 166 K CA -1.853 54.305 56.287 -0.215 0.000 0.794 166 K CB 1.876 34.271 32.500 -0.175 0.000 1.241 166 K HN 0.401 nan 8.250 nan 0.000 0.428 167 P HA 0.029 nan 4.420 nan 0.000 0.277 167 P C -0.018 176.794 177.300 -0.815 0.000 1.354 167 P CA -0.254 62.202 63.100 -1.073 0.000 0.891 167 P CB 0.157 31.023 31.700 -1.390 0.000 1.058 168 T N -0.277 114.085 114.554 -0.320 0.000 3.792 168 T HA 0.179 4.529 4.350 -0.000 0.000 0.233 168 T C 0.042 174.824 174.700 0.138 0.000 0.860 168 T CA -0.523 61.553 62.100 -0.040 0.000 0.915 168 T CB -1.385 67.539 68.868 0.093 0.000 1.216 168 T HN 0.685 nan 8.240 nan 0.000 0.664 169 W N 0.919 122.128 121.300 -0.151 0.000 0.726 169 W HA 0.541 5.201 4.660 -0.000 0.000 0.191 169 W C -1.381 174.948 176.519 -0.316 0.000 0.696 169 W CA -1.548 55.668 57.345 -0.215 0.000 1.065 169 W CB -0.479 28.840 29.460 -0.235 0.000 0.766 169 W HN 0.311 nan 8.180 nan 0.000 0.369 170 L N -1.883 119.078 121.223 -0.437 0.000 2.789 170 L HA 0.658 4.997 4.340 -0.000 0.000 0.258 170 L C -0.816 175.892 176.870 -0.270 0.000 0.966 170 L CA -1.432 53.184 54.840 -0.374 0.000 0.916 170 L CB 1.219 42.974 42.059 -0.507 0.000 1.475 170 L HN -0.029 nan 8.230 nan 0.000 0.418 171 E N 0.526 120.633 120.200 -0.156 0.000 2.222 171 E HA 0.757 5.107 4.350 -0.000 0.000 0.272 171 E C -1.398 175.134 176.600 -0.113 0.000 0.982 171 E CA -1.176 55.151 56.400 -0.121 0.000 0.842 171 E CB 3.018 32.681 29.700 -0.062 0.000 1.144 171 E HN 0.563 nan 8.360 nan 0.000 0.397 172 V N 2.819 122.660 119.914 -0.121 0.000 2.559 172 V HA 0.118 4.238 4.120 -0.000 0.000 0.289 172 V C -1.528 174.520 176.094 -0.077 0.000 1.036 172 V CA -0.646 61.581 62.300 -0.122 0.000 0.887 172 V CB 1.641 33.320 31.823 -0.240 0.000 1.022 172 V HN 0.708 nan 8.190 nan 0.000 0.442 173 D N 5.929 126.319 120.400 -0.016 0.000 2.494 173 D HA 0.374 5.014 4.640 -0.000 0.000 0.217 173 D C 1.193 177.512 176.300 0.031 0.000 1.153 173 D CA 0.520 54.522 54.000 0.002 0.000 0.954 173 D CB 1.694 42.504 40.800 0.017 0.000 1.034 173 D HN 0.763 nan 8.370 nan 0.000 0.518 174 A N 3.544 126.367 122.820 0.005 0.000 1.940 174 A HA -0.203 4.117 4.320 -0.000 0.000 0.221 174 A C 2.079 179.694 177.584 0.053 0.000 1.190 174 A CA 2.117 54.175 52.037 0.034 0.000 0.647 174 A CB -0.988 18.007 19.000 -0.008 0.000 0.821 174 A HN 0.597 nan 8.150 nan 0.000 0.457 175 G N -0.049 108.767 108.800 0.026 0.000 2.721 175 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.218 175 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.218 175 G C 1.265 176.183 174.900 0.030 0.000 1.265 175 G CA 1.455 46.568 45.100 0.021 0.000 0.796 175 G HN 0.590 nan 8.290 nan 0.000 0.620 176 K N 0.510 120.930 120.400 0.033 0.000 2.469 176 K HA 0.335 4.655 4.320 -0.000 0.000 0.201 176 K C 0.511 177.139 176.600 0.047 0.000 1.028 176 K CA -0.146 56.158 56.287 0.029 0.000 1.170 176 K CB 0.155 32.668 32.500 0.021 0.000 0.874 176 K HN 0.213 nan 8.250 nan 0.000 0.507 177 M N 0.391 120.051 119.600 0.100 0.000 2.298 177 M HA -0.194 4.286 4.480 -0.000 0.000 0.196 177 M C -0.967 175.493 176.300 0.268 0.000 0.531 177 M CA 0.886 56.309 55.300 0.204 0.000 0.459 177 M CB -2.356 30.240 32.600 -0.007 0.000 1.279 177 M HN 0.184 nan 8.290 nan 0.000 0.915 178 E N 0.504 120.839 120.200 0.224 0.000 2.250 178 E HA 0.823 5.173 4.350 -0.000 0.000 0.265 178 E C 1.034 177.754 176.600 0.200 0.000 1.033 178 E CA 0.049 56.558 56.400 0.181 0.000 0.888 178 E CB 1.732 31.483 29.700 0.084 0.000 1.151 178 E HN 0.516 nan 8.360 nan 0.000 0.412 179 G N 1.069 109.962 108.800 0.154 0.000 3.743 179 G HA2 0.153 4.113 3.960 -0.000 0.000 0.289 179 G HA3 0.153 4.113 3.960 -0.000 0.000 0.289 179 G C -0.449 174.513 174.900 0.104 0.000 2.097 179 G CA -0.502 44.652 45.100 0.090 0.000 0.624 179 G HN 0.258 nan 8.290 nan 0.000 0.402 180 T N 0.910 115.503 114.554 0.066 0.000 2.918 180 T HA 0.263 4.613 4.350 -0.000 0.000 0.302 180 T C -0.445 174.337 174.700 0.137 0.000 1.045 180 T CA 0.288 62.447 62.100 0.098 0.000 1.114 180 T CB 1.367 70.266 68.868 0.052 0.000 0.965 180 T HN 0.287 nan 8.240 nan 0.000 0.540 181 F N 2.910 122.888 119.950 0.048 0.000 2.344 181 F HA 0.348 4.875 4.527 -0.000 0.000 0.344 181 F C 1.287 177.147 175.800 0.100 0.000 1.140 181 F CA -0.921 57.131 58.000 0.086 0.000 1.256 181 F CB -0.008 39.065 39.000 0.122 0.000 1.573 181 F HN 0.541 nan 8.300 nan 0.000 0.547 182 K N 1.920 122.271 120.400 -0.081 0.000 2.032 182 K HA -0.210 4.110 4.320 -0.000 0.000 0.218 182 K C 0.139 176.730 176.600 -0.015 0.000 1.054 182 K CA 2.027 58.292 56.287 -0.038 0.000 0.941 182 K CB 0.055 32.518 32.500 -0.062 0.000 0.720 182 K HN 0.549 nan 8.250 nan 0.000 0.449 183 R N -1.588 118.817 120.500 -0.160 0.000 2.789 183 R HA 0.266 4.606 4.340 -0.000 0.000 0.279 183 R C -1.558 174.641 176.300 -0.168 0.000 1.010 183 R CA -1.032 55.040 56.100 -0.047 0.000 0.855 183 R CB 0.183 30.495 30.300 0.020 0.000 1.312 183 R HN -0.290 nan 8.270 nan 0.000 0.479 184 K N 1.936 122.345 120.400 0.015 0.000 2.448 184 K HA 0.189 4.509 4.320 -0.000 0.000 0.278 184 K C -1.989 174.383 176.600 -0.379 0.000 1.009 184 K CA -1.253 54.999 56.287 -0.058 0.000 0.995 184 K CB 0.283 32.791 32.500 0.013 0.000 0.917 184 K HN 0.516 nan 8.250 nan 0.000 0.481 185 P HA 0.051 nan 4.420 nan 0.000 0.275 185 P C 0.004 176.951 177.300 -0.589 0.000 1.276 185 P CA -0.097 62.236 63.100 -1.279 0.000 0.782 185 P CB 0.626 31.034 31.700 -2.152 0.000 0.851 186 E N 2.958 122.942 120.200 -0.360 0.000 2.436 186 E HA -0.088 4.262 4.350 -0.000 0.000 0.262 186 E C 1.368 177.858 176.600 -0.184 0.000 1.063 186 E CA 0.058 56.341 56.400 -0.195 0.000 0.944 186 E CB 0.676 30.312 29.700 -0.107 0.000 0.950 186 E HN 0.298 nan 8.360 nan 0.000 0.444 187 R N 1.825 122.254 120.500 -0.118 0.000 2.139 187 R HA -0.166 4.174 4.340 -0.000 0.000 0.243 187 R C 1.842 178.103 176.300 -0.065 0.000 1.145 187 R CA 2.265 58.313 56.100 -0.086 0.000 0.976 187 R CB -0.178 30.089 30.300 -0.055 0.000 0.866 187 R HN 0.380 nan 8.270 nan 0.000 0.449 188 S N 0.807 116.474 115.700 -0.056 0.000 2.336 188 S HA -0.150 4.320 4.470 -0.000 0.000 0.214 188 S C 1.233 175.827 174.600 -0.010 0.000 1.032 188 S CA 1.576 59.761 58.200 -0.026 0.000 1.001 188 S CB -0.515 62.676 63.200 -0.015 0.000 0.953 188 S HN 0.699 nan 8.310 nan 0.000 0.430 189 D N 0.876 121.271 120.400 -0.010 0.000 2.371 189 D HA 0.032 4.672 4.640 -0.000 0.000 0.221 189 D C 1.316 177.642 176.300 0.043 0.000 0.986 189 D CA 0.358 54.397 54.000 0.065 0.000 0.899 189 D CB -0.109 40.791 40.800 0.167 0.000 0.902 189 D HN 0.278 nan 8.370 nan 0.000 0.530 190 L N 0.308 121.474 121.223 -0.096 0.000 2.638 190 L HA 0.169 4.509 4.340 -0.000 0.000 0.232 190 L C 0.756 177.622 176.870 -0.007 0.000 1.099 190 L CA -0.119 54.655 54.840 -0.110 0.000 0.883 190 L CB 0.121 42.017 42.059 -0.273 0.000 1.136 190 L HN 0.096 nan 8.230 nan 0.000 0.492 191 S N 0.485 116.183 115.700 -0.004 0.000 2.614 191 S HA 0.454 4.924 4.470 -0.000 0.000 0.251 191 S C 0.151 174.780 174.600 0.048 0.000 1.388 191 S CA 0.079 58.289 58.200 0.017 0.000 0.973 191 S CB 1.204 64.409 63.200 0.008 0.000 0.926 191 S HN 0.409 nan 8.310 nan 0.000 0.580 192 A N -0.351 122.497 122.820 0.047 0.000 2.429 192 A HA 0.432 4.752 4.320 -0.000 0.000 0.295 192 A C -0.694 176.917 177.584 0.045 0.000 1.032 192 A CA -0.269 51.805 52.037 0.061 0.000 0.572 192 A CB -0.522 18.533 19.000 0.092 0.000 1.487 192 A HN 0.668 nan 8.150 nan 0.000 0.632 193 D N 0.812 121.239 120.400 0.045 0.000 2.395 193 D HA 0.121 4.761 4.640 -0.000 0.000 0.250 193 D C -0.096 176.222 176.300 0.030 0.000 1.203 193 D CA 0.757 54.774 54.000 0.029 0.000 0.872 193 D CB -0.135 40.678 40.800 0.020 0.000 0.941 193 D HN 0.417 nan 8.370 nan 0.000 0.504 194 I N 1.650 122.244 120.570 0.041 0.000 2.328 194 I HA 0.112 4.282 4.170 -0.000 0.000 0.287 194 I C -1.019 175.127 176.117 0.048 0.000 1.012 194 I CA -0.863 60.465 61.300 0.047 0.000 1.195 194 I CB 0.455 38.495 38.000 0.066 0.000 1.350 194 I HN -0.212 nan 8.210 nan 0.000 0.464 195 N N 6.760 125.497 118.700 0.062 0.000 2.589 195 N HA 0.097 4.837 4.740 -0.000 0.000 0.232 195 N C 0.805 176.419 175.510 0.174 0.000 1.015 195 N CA -0.754 52.353 53.050 0.096 0.000 0.931 195 N CB 0.932 39.484 38.487 0.108 0.000 1.150 195 N HN 0.574 nan 8.380 nan 0.000 0.512 196 E N 2.614 122.891 120.200 0.129 0.000 2.058 196 E HA -0.369 3.981 4.350 -0.000 0.000 0.194 196 E C 1.354 178.043 176.600 0.148 0.000 0.997 196 E CA 1.639 58.107 56.400 0.113 0.000 0.801 196 E CB -0.943 28.804 29.700 0.079 0.000 0.746 196 E HN 0.805 nan 8.360 nan 0.000 0.450 197 H N 2.008 121.079 119.070 0.002 0.000 2.407 197 H HA -0.169 4.387 4.556 -0.000 0.000 0.293 197 H C 2.296 177.619 175.328 -0.010 0.000 1.122 197 H CA 1.741 57.791 56.048 0.004 0.000 1.232 197 H CB -1.162 28.605 29.762 0.008 0.000 1.361 197 H HN 0.270 nan 8.280 nan 0.000 0.498 198 L N 0.954 121.891 121.223 -0.476 0.000 2.013 198 L HA -0.180 4.160 4.340 -0.000 0.000 0.212 198 L C 2.995 179.713 176.870 -0.252 0.000 1.073 198 L CA 2.076 56.616 54.840 -0.499 0.000 0.753 198 L CB -0.302 41.633 42.059 -0.207 0.000 0.890 198 L HN 0.474 nan 8.230 nan 0.000 0.432 199 I N -2.555 117.919 120.570 -0.159 0.000 2.500 199 I HA -0.102 4.068 4.170 -0.000 0.000 0.252 199 I C 2.221 178.199 176.117 -0.231 0.000 1.142 199 I CA 1.153 62.340 61.300 -0.188 0.000 1.451 199 I CB -0.493 37.419 38.000 -0.148 0.000 1.093 199 I HN 0.098 nan 8.210 nan 0.000 0.430 200 V N -0.572 119.258 119.914 -0.141 0.000 3.383 200 V HA -0.043 4.077 4.120 -0.000 0.000 0.272 200 V C 1.751 177.796 176.094 -0.080 0.000 1.181 200 V CA 1.471 63.712 62.300 -0.099 0.000 1.171 200 V CB -0.887 30.976 31.823 0.067 0.000 0.800 200 V HN 0.543 nan 8.190 nan 0.000 0.515 201 E N 0.156 120.293 120.200 -0.105 0.000 2.175 201 E HA 0.108 4.458 4.350 -0.000 0.000 0.195 201 E C 1.869 178.449 176.600 -0.033 0.000 0.934 201 E CA 0.821 57.183 56.400 -0.064 0.000 0.870 201 E CB -0.156 29.479 29.700 -0.108 0.000 0.838 201 E HN 0.507 nan 8.360 nan 0.000 0.474 202 L N 0.616 121.808 121.223 -0.052 0.000 2.261 202 L HA -0.165 4.175 4.340 -0.000 0.000 0.216 202 L C 1.263 178.213 176.870 0.133 0.000 1.114 202 L CA 1.685 56.542 54.840 0.028 0.000 0.777 202 L CB -0.454 41.588 42.059 -0.029 0.000 0.910 202 L HN 0.190 nan 8.230 nan 0.000 0.440 203 Y N -1.259 118.923 120.300 -0.196 0.000 2.496 203 Y HA 0.094 4.644 4.550 -0.000 0.000 0.313 203 Y C 1.187 176.961 175.900 -0.209 0.000 1.184 203 Y CA -0.165 57.751 58.100 -0.307 0.000 1.275 203 Y CB 0.243 38.233 38.460 -0.782 0.000 1.103 203 Y HN 0.250 nan 8.280 nan 0.000 0.513 204 S N -1.244 114.479 115.700 0.037 0.000 2.911 204 S HA 0.067 4.537 4.470 -0.000 0.000 0.261 204 S C 0.375 174.999 174.600 0.040 0.000 1.021 204 S CA -0.492 57.734 58.200 0.043 0.000 1.222 204 S CB 0.557 63.794 63.200 0.062 0.000 1.171 204 S HN 0.240 nan 8.310 nan 0.000 0.669 205 K N 0.000 120.430 120.400 0.050 0.000 2.780 205 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 205 K CA 0.000 56.315 56.287 0.046 0.000 0.838 205 K CB 0.000 32.548 32.500 0.079 0.000 1.064 205 K HN 0.000 nan 8.250 nan 0.000 0.543