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 2qbj_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 0.000 177.638 177.584 0.089 0.000 1.274 1 A CA 0.000 52.079 52.037 0.069 0.000 0.836 1 A CB 0.000 19.044 19.000 0.073 0.000 0.831 2 R N -0.775 119.789 120.500 0.106 0.000 2.521 2 R HA 0.228 4.568 4.340 -0.000 0.000 0.436 2 R C 0.033 176.461 176.300 0.214 0.000 0.917 2 R CA 0.478 56.658 56.100 0.135 0.000 1.080 2 R CB -0.184 30.182 30.300 0.109 0.000 1.530 2 R HN 1.350 nan 8.270 nan 0.000 0.596 3 Y N 0.796 121.114 120.300 0.030 0.000 2.765 3 Y HA -0.470 4.080 4.550 -0.000 0.000 0.475 3 Y C -0.003 175.909 175.900 0.021 0.000 1.140 3 Y CA 2.430 60.544 58.100 0.023 0.000 2.801 3 Y CB -1.023 37.448 38.460 0.018 0.000 1.100 3 Y HN 0.150 nan 8.280 nan 0.000 0.598 4 L N -0.597 120.547 121.223 -0.131 0.000 3.472 4 L HA 0.039 4.379 4.340 -0.000 0.000 0.485 4 L C 0.221 176.795 176.870 -0.494 0.000 1.312 4 L CA 1.128 55.838 54.840 -0.217 0.000 0.869 4 L CB -2.021 39.968 42.059 -0.117 0.000 1.687 4 L HN 1.050 nan 8.230 nan 0.000 0.853 5 G N -1.111 107.204 108.800 -0.808 0.000 2.921 5 G HA2 0.792 4.752 3.960 -0.000 0.000 0.291 5 G HA3 0.792 4.752 3.960 -0.000 0.000 0.291 5 G C -2.922 171.885 174.900 -0.155 0.000 1.370 5 G CA -0.865 43.813 45.100 -0.704 0.000 0.847 5 G HN -0.039 nan 8.290 nan 0.000 0.532 6 P HA 0.149 nan 4.420 nan 0.000 0.262 6 P C 0.329 177.745 177.300 0.193 0.000 1.455 6 P CA 0.019 63.170 63.100 0.085 0.000 1.217 6 P CB 0.740 32.473 31.700 0.055 0.000 1.625 7 K N 1.688 122.207 120.400 0.199 0.000 2.242 7 K HA -0.158 4.162 4.320 -0.000 0.000 0.206 7 K C 1.875 178.515 176.600 0.067 0.000 1.045 7 K CA 1.036 57.420 56.287 0.161 0.000 0.930 7 K CB -0.290 32.274 32.500 0.106 0.000 0.726 7 K HN 0.320 nan 8.250 nan 0.000 0.462 8 L N 1.147 122.403 121.223 0.056 0.000 2.046 8 L HA -0.196 4.144 4.340 -0.000 0.000 0.208 8 L C 2.133 179.011 176.870 0.013 0.000 1.077 8 L CA 1.730 56.583 54.840 0.022 0.000 0.747 8 L CB -0.860 41.212 42.059 0.022 0.000 0.896 8 L HN 0.223 nan 8.230 nan 0.000 0.432 9 K N -0.163 120.262 120.400 0.042 0.000 2.000 9 K HA -0.235 4.085 4.320 -0.000 0.000 0.218 9 K C 2.138 178.731 176.600 -0.011 0.000 1.053 9 K CA 1.803 58.110 56.287 0.033 0.000 0.946 9 K CB -0.202 32.350 32.500 0.086 0.000 0.723 9 K HN 0.201 nan 8.250 nan 0.000 0.446 10 L N 0.100 121.297 121.223 -0.043 0.000 1.963 10 L HA -0.292 4.048 4.340 -0.000 0.000 0.220 10 L C 2.543 179.359 176.870 -0.090 0.000 1.076 10 L CA 1.738 56.515 54.840 -0.104 0.000 0.772 10 L CB -0.984 40.968 42.059 -0.179 0.000 0.892 10 L HN 0.217 nan 8.230 nan 0.000 0.435 11 S N -0.785 114.861 115.700 -0.090 0.000 2.374 11 S HA -0.203 4.267 4.470 -0.000 0.000 0.227 11 S C 2.116 176.671 174.600 -0.075 0.000 1.037 11 S CA 1.382 59.521 58.200 -0.102 0.000 1.024 11 S CB -0.281 62.857 63.200 -0.104 0.000 0.861 11 S HN 0.304 nan 8.310 nan 0.000 0.456 12 R N 0.291 120.762 120.500 -0.048 0.000 2.075 12 R HA -0.033 4.307 4.340 -0.000 0.000 0.232 12 R C 2.579 178.859 176.300 -0.033 0.000 1.126 12 R CA 1.354 57.434 56.100 -0.033 0.000 0.963 12 R CB -0.228 30.063 30.300 -0.015 0.000 0.858 12 R HN 0.186 nan 8.270 nan 0.000 0.435 13 R N 1.355 121.833 120.500 -0.036 0.000 2.061 13 R HA -0.115 4.225 4.340 -0.000 0.000 0.230 13 R C 1.945 178.217 176.300 -0.046 0.000 1.140 13 R CA 1.728 57.808 56.100 -0.034 0.000 0.940 13 R CB -0.496 29.783 30.300 -0.035 0.000 0.839 13 R HN 0.052 nan 8.270 nan 0.000 0.429 14 E N -0.836 119.325 120.200 -0.064 0.000 2.070 14 E HA -0.100 4.250 4.350 -0.000 0.000 0.197 14 E C 1.443 178.005 176.600 -0.063 0.000 1.004 14 E CA 1.780 58.138 56.400 -0.071 0.000 0.805 14 E CB -0.380 29.265 29.700 -0.092 0.000 0.744 14 E HN 0.650 nan 8.360 nan 0.000 0.451 15 G N -0.763 107.998 108.800 -0.066 0.000 3.435 15 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.197 15 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.197 15 G C 0.580 175.438 174.900 -0.070 0.000 1.497 15 G CA 0.131 45.197 45.100 -0.056 0.000 1.043 15 G HN 0.286 nan 8.290 nan 0.000 0.466 16 T N 1.372 115.869 114.554 -0.096 0.000 2.847 16 T HA 0.500 4.850 4.350 -0.000 0.000 0.279 16 T C -0.579 174.006 174.700 -0.193 0.000 0.984 16 T CA 0.352 62.375 62.100 -0.128 0.000 0.988 16 T CB 1.685 70.469 68.868 -0.138 0.000 1.040 16 T HN 0.326 nan 8.240 nan 0.000 0.528 17 D N 1.663 121.915 120.400 -0.246 0.000 2.374 17 D HA 0.097 4.737 4.640 -0.000 0.000 0.240 17 D C 0.470 176.374 176.300 -0.659 0.000 1.229 17 D CA -0.559 53.257 54.000 -0.306 0.000 0.895 17 D CB 0.022 40.709 40.800 -0.188 0.000 1.046 17 D HN 0.095 nan 8.370 nan 0.000 0.498 18 L N 4.926 125.842 121.223 -0.511 0.000 2.821 18 L HA 0.034 4.374 4.340 -0.000 0.000 0.254 18 L C 0.623 177.191 176.870 -0.504 0.000 1.151 18 L CA 0.324 54.804 54.840 -0.601 0.000 0.937 18 L CB -2.201 39.692 42.059 -0.276 0.000 1.141 18 L HN 0.478 nan 8.230 nan 0.000 0.425 19 F N -3.332 116.590 119.950 -0.047 0.000 3.059 19 F HA -0.318 4.209 4.527 -0.000 0.000 0.290 19 F C 1.544 177.308 175.800 -0.060 0.000 0.786 19 F CA 0.354 58.334 58.000 -0.033 0.000 1.060 19 F CB -2.395 36.582 39.000 -0.038 0.000 1.327 19 F HN 0.132 nan 8.300 nan 0.000 0.409 20 L N -1.359 119.871 121.223 0.011 0.000 2.353 20 L HA -0.145 4.195 4.340 -0.000 0.000 0.220 20 L C 1.542 178.439 176.870 0.046 0.000 1.133 20 L CA 1.529 56.372 54.840 0.004 0.000 0.798 20 L CB -0.327 41.718 42.059 -0.024 0.000 0.922 20 L HN 0.058 nan 8.230 nan 0.000 0.445 21 K N -0.609 119.830 120.400 0.066 0.000 3.163 21 K HA 0.198 4.518 4.320 -0.000 0.000 0.186 21 K C 0.645 177.309 176.600 0.106 0.000 1.111 21 K CA -0.009 56.322 56.287 0.073 0.000 0.918 21 K CB 0.514 33.044 32.500 0.048 0.000 1.059 21 K HN -0.228 nan 8.250 nan 0.000 0.558 22 S N 0.171 115.964 115.700 0.155 0.000 2.894 22 S HA 0.008 4.478 4.470 -0.000 0.000 0.231 22 S C 0.987 175.657 174.600 0.116 0.000 0.971 22 S CA 0.327 58.640 58.200 0.188 0.000 1.005 22 S CB -0.491 62.895 63.200 0.310 0.000 0.799 22 S HN 0.613 nan 8.310 nan 0.000 0.527 23 G N 1.263 110.114 108.800 0.085 0.000 2.590 23 G HA2 0.248 4.208 3.960 -0.000 0.000 0.276 23 G HA3 0.248 4.208 3.960 -0.000 0.000 0.276 23 G C 1.247 176.171 174.900 0.041 0.000 1.337 23 G CA -0.101 45.032 45.100 0.055 0.000 1.030 23 G HN 0.263 nan 8.290 nan 0.000 0.534 24 V N 0.044 119.974 119.914 0.026 0.000 2.276 24 V HA -0.099 4.021 4.120 -0.000 0.000 0.224 24 V C 2.246 178.353 176.094 0.022 0.000 0.988 24 V CA 2.282 64.592 62.300 0.017 0.000 1.003 24 V CB -1.323 30.506 31.823 0.011 0.000 0.653 24 V HN 0.863 nan 8.190 nan 0.000 0.478 25 R N 2.141 122.653 120.500 0.019 0.000 0.882 25 R HA 0.569 4.909 4.340 -0.000 0.000 0.048 25 R C 1.182 177.498 176.300 0.027 0.000 0.434 25 R CA 0.388 56.500 56.100 0.020 0.000 2.152 25 R CB -1.536 28.773 30.300 0.015 0.000 0.480 25 R HN 1.815 nan 8.270 nan 0.000 0.799 26 A N -0.631 122.203 122.820 0.023 0.000 5.570 26 A HA -0.188 4.132 4.320 -0.000 0.000 0.277 26 A C 0.049 177.649 177.584 0.028 0.000 2.110 26 A CA 0.816 52.867 52.037 0.025 0.000 0.715 26 A CB -2.059 16.959 19.000 0.030 0.000 1.145 26 A HN 1.377 nan 8.150 nan 0.000 0.356 27 I N 0.019 120.609 120.570 0.033 0.000 8.033 27 I HA -0.079 4.091 4.170 -0.000 0.000 0.126 27 I C -0.032 176.097 176.117 0.020 0.000 1.834 27 I CA 1.834 63.154 61.300 0.035 0.000 2.071 27 I CB -1.464 36.568 38.000 0.053 0.000 3.728 27 I HN 2.209 nan 8.210 nan 0.000 0.180 28 D N 3.730 124.135 120.400 0.008 0.000 10.788 28 D HA -0.161 4.479 4.640 -0.000 0.000 0.346 28 D C -0.187 176.117 176.300 0.006 0.000 3.133 28 D CA 1.008 55.009 54.000 0.002 0.000 2.671 28 D CB -0.221 40.581 40.800 0.004 0.000 1.209 28 D HN 1.220 nan 8.370 nan 0.000 0.941 29 T N 1.175 115.731 114.554 0.004 0.000 0.541 29 T HA -0.129 4.221 4.350 -0.000 0.000 0.774 29 T C 0.594 175.298 174.700 0.007 0.000 0.992 29 T CA 1.617 63.720 62.100 0.005 0.000 4.077 29 T CB -0.729 68.143 68.868 0.007 0.000 2.303 29 T HN 1.179 nan 8.240 nan 0.000 0.398 30 K N -1.744 118.660 120.400 0.007 0.000 3.160 30 K HA -0.213 4.107 4.320 -0.000 0.000 0.280 30 K C 0.758 177.363 176.600 0.009 0.000 1.154 30 K CA 1.673 57.965 56.287 0.008 0.000 0.822 30 K CB -2.347 30.160 32.500 0.010 0.000 1.239 30 K HN 1.373 nan 8.250 nan 0.000 0.489 31 C N -5.236 114.068 119.300 0.007 0.000 5.176 31 C HA 0.272 4.732 4.460 -0.000 0.000 0.383 31 C C 0.177 175.170 174.990 0.005 0.000 1.565 31 C CA -0.234 58.788 59.018 0.007 0.000 2.028 31 C CB 0.074 27.818 27.740 0.006 0.000 2.575 31 C HN 0.434 nan 8.230 nan 0.000 0.541 32 K N 0.171 120.573 120.400 0.004 0.000 3.161 32 K HA -0.179 4.141 4.320 -0.000 0.000 0.270 32 K C -0.109 176.491 176.600 -0.001 0.000 1.115 32 K CA 0.705 56.993 56.287 0.003 0.000 0.789 32 K CB -1.450 31.053 32.500 0.005 0.000 1.256 32 K HN 0.750 nan 8.250 nan 0.000 0.492 33 I N 1.933 122.501 120.570 -0.004 0.000 3.003 33 I HA -0.062 4.107 4.170 -0.000 0.000 0.294 33 I C 0.806 176.916 176.117 -0.010 0.000 1.237 33 I CA 0.814 62.107 61.300 -0.011 0.000 1.417 33 I CB 0.235 38.225 38.000 -0.017 0.000 1.340 33 I HN 0.432 nan 8.210 nan 0.000 0.594 34 E N 3.545 123.736 120.200 -0.015 0.000 2.452 34 E HA -0.283 4.067 4.350 -0.000 0.000 0.155 34 E C -0.591 176.006 176.600 -0.006 0.000 1.746 34 E CA 1.518 57.911 56.400 -0.013 0.000 0.636 34 E CB -0.893 28.799 29.700 -0.013 0.000 1.069 34 E HN 0.760 nan 8.360 nan 0.000 0.335 35 Q N 0.419 120.217 119.800 -0.003 0.000 1.903 35 Q HA 0.559 4.899 4.340 -0.000 0.000 0.149 35 Q C -1.057 174.947 176.000 0.007 0.000 0.581 35 Q CA 0.532 56.336 55.803 0.002 0.000 0.869 35 Q CB 0.585 29.325 28.738 0.004 0.000 1.030 35 Q HN 0.745 nan 8.270 nan 0.000 0.269 36 A N 0.509 123.335 122.820 0.009 0.000 2.604 36 A HA 0.536 4.856 4.320 -0.000 0.000 0.285 36 A C -2.547 175.046 177.584 0.015 0.000 1.095 36 A CA -0.926 51.121 52.037 0.017 0.000 0.842 36 A CB 0.826 19.842 19.000 0.026 0.000 1.385 36 A HN 0.097 nan 8.150 nan 0.000 0.404 37 P HA -0.049 nan 4.420 nan 0.000 0.216 37 P C 1.048 178.356 177.300 0.013 0.000 1.150 37 P CA 2.155 65.260 63.100 0.008 0.000 0.843 37 P CB 0.416 32.118 31.700 0.003 0.000 0.787 38 G N -1.907 106.905 108.800 0.021 0.000 3.105 38 G HA2 0.321 4.281 3.960 -0.000 0.000 0.277 38 G HA3 0.321 4.281 3.960 -0.000 0.000 0.277 38 G C 0.319 175.231 174.900 0.020 0.000 1.375 38 G CA 0.032 45.141 45.100 0.015 0.000 0.962 38 G HN 0.011 nan 8.290 nan 0.000 0.541 39 Q N -1.034 118.758 119.800 -0.014 0.000 2.112 39 Q HA -0.198 4.142 4.340 -0.000 0.000 0.206 39 Q C 1.402 177.456 176.000 0.089 0.000 0.987 39 Q CA 2.480 58.270 55.803 -0.022 0.000 0.858 39 Q CB -0.283 28.373 28.738 -0.135 0.000 0.905 39 Q HN 0.525 nan 8.270 nan 0.000 0.420 40 H N -0.928 118.145 119.070 0.006 0.000 2.551 40 H HA 0.339 4.895 4.556 -0.000 0.000 0.271 40 H C 1.653 176.983 175.328 0.003 0.000 0.984 40 H CA 0.343 56.394 56.048 0.005 0.000 1.164 40 H CB -0.029 29.737 29.762 0.006 0.000 1.437 40 H HN 0.497 nan 8.280 nan 0.000 0.550 41 G N 0.836 109.707 108.800 0.118 0.000 2.517 41 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.222 41 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.222 41 G C 1.789 176.716 174.900 0.044 0.000 1.109 41 G CA 0.868 46.005 45.100 0.063 0.000 0.746 41 G HN 0.472 nan 8.290 nan 0.000 0.576 42 A N -0.467 122.384 122.820 0.050 0.000 2.285 42 A HA 0.059 4.379 4.320 -0.000 0.000 0.214 42 A C 1.618 179.207 177.584 0.007 0.000 1.188 42 A CA 0.741 52.794 52.037 0.027 0.000 0.707 42 A CB -0.158 18.860 19.000 0.031 0.000 0.771 42 A HN 0.253 nan 8.150 nan 0.000 0.488 43 R N -0.654 119.849 120.500 0.006 0.000 2.782 43 R HA 0.394 4.734 4.340 -0.000 0.000 0.258 43 R C -0.183 176.115 176.300 -0.003 0.000 1.055 43 R CA -0.605 55.488 56.100 -0.011 0.000 1.065 43 R CB 0.629 30.910 30.300 -0.030 0.000 1.172 43 R HN 0.191 nan 8.270 nan 0.000 0.510 44 K N 2.925 123.320 120.400 -0.007 0.000 2.432 44 K HA 0.255 4.575 4.320 -0.000 0.000 0.226 44 K C -1.974 174.624 176.600 -0.003 0.000 1.057 44 K CA -1.289 54.996 56.287 -0.004 0.000 1.034 44 K CB 0.507 33.004 32.500 -0.005 0.000 1.561 44 K HN 0.371 nan 8.250 nan 0.000 0.492 45 P HA 0.178 nan 4.420 nan 0.000 0.274 45 P C -0.928 176.374 177.300 0.003 0.000 1.231 45 P CA -0.367 62.736 63.100 0.004 0.000 0.790 45 P CB 0.986 32.693 31.700 0.011 0.000 0.951 46 R N 1.397 121.901 120.500 0.006 0.000 2.346 46 R HA 0.500 4.840 4.340 -0.000 0.000 0.311 46 R C -0.414 175.892 176.300 0.011 0.000 0.983 46 R CA -0.920 55.184 56.100 0.007 0.000 0.880 46 R CB 0.843 31.148 30.300 0.008 0.000 1.100 46 R HN 0.380 nan 8.270 nan 0.000 0.453 47 L N 1.067 122.293 121.223 0.005 0.000 2.322 47 L HA 0.346 4.686 4.340 -0.000 0.000 0.279 47 L C 0.416 177.294 176.870 0.013 0.000 1.036 47 L CA 0.108 54.951 54.840 0.005 0.000 0.807 47 L CB 1.855 43.903 42.059 -0.019 0.000 1.226 47 L HN 0.549 nan 8.230 nan 0.000 0.433 48 S N 0.421 116.142 115.700 0.034 0.000 2.722 48 S HA 0.257 4.727 4.470 -0.000 0.000 0.292 48 S C 0.723 175.349 174.600 0.045 0.000 1.135 48 S CA -0.417 57.811 58.200 0.046 0.000 1.003 48 S CB 0.883 64.127 63.200 0.073 0.000 1.067 48 S HN 0.772 nan 8.310 nan 0.000 0.546 49 D N 0.483 120.910 120.400 0.045 0.000 2.248 49 D HA -0.235 4.405 4.640 -0.000 0.000 0.189 49 D C 1.371 177.698 176.300 0.044 0.000 1.011 49 D CA 2.581 56.602 54.000 0.034 0.000 0.868 49 D CB -0.371 40.454 40.800 0.042 0.000 0.931 49 D HN 0.668 nan 8.370 nan 0.000 0.449 50 Y N 0.868 121.158 120.300 -0.017 0.000 2.089 50 Y HA -0.149 4.401 4.550 -0.000 0.000 0.282 50 Y C 2.415 178.307 175.900 -0.014 0.000 1.139 50 Y CA 2.200 60.290 58.100 -0.016 0.000 1.123 50 Y CB -0.874 37.580 38.460 -0.009 0.000 0.980 50 Y HN -0.019 nan 8.280 nan 0.000 0.493 51 G N 0.191 108.885 108.800 -0.177 0.000 2.529 51 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.219 51 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.219 51 G C 1.727 176.486 174.900 -0.236 0.000 1.177 51 G CA 2.165 47.111 45.100 -0.256 0.000 0.773 51 G HN 0.416 nan 8.290 nan 0.000 0.573 52 V N 0.559 120.392 119.914 -0.136 0.000 2.255 52 V HA -0.310 3.810 4.120 -0.000 0.000 0.247 52 V C 2.886 178.892 176.094 -0.146 0.000 1.051 52 V CA 2.486 64.721 62.300 -0.108 0.000 1.018 52 V CB -0.907 30.878 31.823 -0.064 0.000 0.641 52 V HN 0.457 nan 8.190 nan 0.000 0.445 53 Q N -0.713 118.985 119.800 -0.170 0.000 2.112 53 Q HA -0.232 4.108 4.340 -0.000 0.000 0.206 53 Q C 2.362 178.238 176.000 -0.208 0.000 0.987 53 Q CA 1.792 57.489 55.803 -0.177 0.000 0.858 53 Q CB -0.355 28.295 28.738 -0.146 0.000 0.905 53 Q HN 0.498 nan 8.270 nan 0.000 0.420 54 L N 0.700 121.722 121.223 -0.335 0.000 2.017 54 L HA -0.213 4.127 4.340 -0.000 0.000 0.208 54 L C 2.238 179.006 176.870 -0.170 0.000 1.073 54 L CA 1.785 56.444 54.840 -0.302 0.000 0.745 54 L CB -0.425 41.327 42.059 -0.512 0.000 0.894 54 L HN 0.155 nan 8.230 nan 0.000 0.432 55 R N 0.454 120.858 120.500 -0.160 0.000 2.103 55 R HA -0.249 4.091 4.340 -0.000 0.000 0.234 55 R C 2.154 178.403 176.300 -0.086 0.000 1.132 55 R CA 1.931 57.968 56.100 -0.105 0.000 0.925 55 R CB -0.780 29.466 30.300 -0.090 0.000 0.842 55 R HN 0.404 nan 8.270 nan 0.000 0.430 56 E N 0.567 120.718 120.200 -0.082 0.000 2.086 56 E HA -0.264 4.086 4.350 -0.000 0.000 0.205 56 E C 1.785 178.354 176.600 -0.051 0.000 1.027 56 E CA 1.939 58.303 56.400 -0.060 0.000 0.830 56 E CB -0.160 29.504 29.700 -0.060 0.000 0.751 56 E HN 0.102 nan 8.360 nan 0.000 0.456 57 K N 0.100 120.466 120.400 -0.056 0.000 2.026 57 K HA -0.230 4.090 4.320 -0.000 0.000 0.208 57 K C 2.185 178.787 176.600 0.003 0.000 1.048 57 K CA 1.892 58.180 56.287 0.002 0.000 0.929 57 K CB -0.276 32.208 32.500 -0.026 0.000 0.713 57 K HN 0.127 nan 8.250 nan 0.000 0.439 58 Q N 1.281 121.059 119.800 -0.036 0.000 2.050 58 Q HA -0.124 4.216 4.340 -0.000 0.000 0.202 58 Q C 2.061 178.002 176.000 -0.098 0.000 0.980 58 Q CA 1.977 57.746 55.803 -0.057 0.000 0.840 58 Q CB -0.163 28.538 28.738 -0.062 0.000 0.898 58 Q HN 0.368 nan 8.270 nan 0.000 0.424 59 K N -0.571 119.775 120.400 -0.091 0.000 1.965 59 K HA -0.159 4.161 4.320 -0.000 0.000 0.218 59 K C 1.924 178.464 176.600 -0.100 0.000 1.048 59 K CA 1.726 57.956 56.287 -0.096 0.000 0.960 59 K CB -0.859 31.595 32.500 -0.077 0.000 0.732 59 K HN 0.167 nan 8.250 nan 0.000 0.444 60 V N 1.929 121.792 119.914 -0.086 0.000 2.428 60 V HA -0.326 3.794 4.120 -0.000 0.000 0.255 60 V C 2.569 178.522 176.094 -0.236 0.000 1.080 60 V CA 2.466 64.710 62.300 -0.092 0.000 1.083 60 V CB -0.534 31.240 31.823 -0.081 0.000 0.665 60 V HN 0.483 nan 8.190 nan 0.000 0.461 61 R N 0.274 120.544 120.500 -0.383 0.000 2.055 61 R HA -0.100 4.240 4.340 -0.000 0.000 0.228 61 R C 2.538 178.688 176.300 -0.250 0.000 1.143 61 R CA 1.513 57.255 56.100 -0.596 0.000 0.945 61 R CB -0.400 29.549 30.300 -0.585 0.000 0.841 61 R HN 0.699 nan 8.270 nan 0.000 0.429 62 R N 0.420 120.815 120.500 -0.174 0.000 2.341 62 R HA -0.065 4.275 4.340 -0.000 0.000 0.213 62 R C 1.791 178.039 176.300 -0.087 0.000 1.082 62 R CA 1.075 57.092 56.100 -0.139 0.000 1.017 62 R CB -0.479 29.708 30.300 -0.190 0.000 0.860 62 R HN 0.347 nan 8.270 nan 0.000 0.473 63 I N 0.014 120.571 120.570 -0.022 0.000 2.761 63 I HA -0.152 4.018 4.170 -0.000 0.000 0.261 63 I C 0.874 176.956 176.117 -0.059 0.000 1.198 63 I CA 1.014 62.315 61.300 0.001 0.000 1.482 63 I CB 0.079 38.149 38.000 0.116 0.000 1.100 63 I HN 0.121 nan 8.210 nan 0.000 0.445 64 Y N -0.057 120.163 120.300 -0.132 0.000 2.557 64 Y HA 0.343 4.893 4.550 -0.000 0.000 0.247 64 Y C 1.751 177.613 175.900 -0.065 0.000 1.164 64 Y CA 0.067 58.108 58.100 -0.099 0.000 1.218 64 Y CB 0.419 38.812 38.460 -0.112 0.000 1.210 64 Y HN 0.187 nan 8.280 nan 0.000 0.529 65 G N 0.182 109.010 108.800 0.047 0.000 2.328 65 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.256 65 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.256 65 G C 0.424 175.358 174.900 0.057 0.000 1.014 65 G CA 0.267 45.391 45.100 0.039 0.000 0.620 65 G HN 0.410 nan 8.290 nan 0.000 0.530 66 V N -0.051 119.908 119.914 0.076 0.000 2.814 66 V HA 0.489 4.609 4.120 -0.000 0.000 0.307 66 V C 1.233 177.367 176.094 0.068 0.000 1.089 66 V CA 0.044 62.406 62.300 0.103 0.000 1.212 66 V CB 0.763 32.669 31.823 0.137 0.000 0.912 66 V HN 0.445 nan 8.190 nan 0.000 0.497 67 L N 1.528 122.825 121.223 0.124 0.000 2.416 67 L HA 0.456 4.796 4.340 -0.000 0.000 0.263 67 L C 1.628 178.620 176.870 0.204 0.000 1.065 67 L CA -0.490 54.424 54.840 0.124 0.000 0.798 67 L CB 1.091 43.216 42.059 0.110 0.000 1.267 67 L HN 0.879 nan 8.230 nan 0.000 0.467 68 E N 0.851 121.166 120.200 0.192 0.000 2.028 68 E HA -0.309 4.041 4.350 -0.000 0.000 0.217 68 E C 1.954 178.692 176.600 0.230 0.000 1.039 68 E CA 2.152 58.698 56.400 0.243 0.000 0.882 68 E CB -0.109 29.686 29.700 0.158 0.000 0.794 68 E HN 0.447 nan 8.360 nan 0.000 0.488 69 R N 0.487 121.068 120.500 0.134 0.000 2.168 69 R HA -0.232 4.108 4.340 -0.000 0.000 0.242 69 R C 2.536 178.896 176.300 0.100 0.000 1.123 69 R CA 2.594 58.745 56.100 0.086 0.000 0.928 69 R CB -1.111 29.220 30.300 0.052 0.000 0.873 69 R HN 0.468 nan 8.270 nan 0.000 0.434 70 Q N -1.491 118.375 119.800 0.110 0.000 2.077 70 Q HA -0.217 4.123 4.340 -0.000 0.000 0.206 70 Q C 2.002 178.114 176.000 0.187 0.000 0.989 70 Q CA 2.105 57.950 55.803 0.070 0.000 0.853 70 Q CB -0.350 28.455 28.738 0.111 0.000 0.907 70 Q HN 0.377 nan 8.270 nan 0.000 0.418 71 F N 1.202 121.266 119.950 0.191 0.000 2.102 71 F HA -0.210 4.317 4.527 -0.000 0.000 0.298 71 F C 2.421 178.425 175.800 0.340 0.000 1.105 71 F CA 1.786 59.982 58.000 0.327 0.000 1.239 71 F CB -0.578 38.551 39.000 0.215 0.000 0.991 71 F HN -0.024 nan 8.300 nan 0.000 0.474 72 R N 0.775 121.428 120.500 0.254 0.000 2.122 72 R HA -0.275 4.065 4.340 -0.000 0.000 0.236 72 R C 1.995 178.390 176.300 0.159 0.000 1.129 72 R CA 2.633 58.839 56.100 0.178 0.000 0.925 72 R CB -0.996 29.317 30.300 0.022 0.000 0.850 72 R HN 0.498 nan 8.270 nan 0.000 0.431 73 N N -1.438 117.298 118.700 0.060 0.000 2.132 73 N HA -0.256 4.484 4.740 -0.000 0.000 0.191 73 N C 1.515 177.038 175.510 0.022 0.000 1.015 73 N CA 1.688 54.731 53.050 -0.012 0.000 0.864 73 N CB -0.368 38.048 38.487 -0.119 0.000 1.006 73 N HN 0.234 nan 8.380 nan 0.000 0.430 74 Y N 0.119 120.477 120.300 0.096 0.000 2.114 74 Y HA -0.245 4.305 4.550 -0.000 0.000 0.284 74 Y C 2.383 178.307 175.900 0.040 0.000 1.143 74 Y CA 1.159 59.307 58.100 0.080 0.000 1.135 74 Y CB -1.016 37.544 38.460 0.165 0.000 0.980 74 Y HN 0.168 nan 8.280 nan 0.000 0.499 75 Y N 1.071 121.421 120.300 0.082 0.000 2.165 75 Y HA -0.275 4.275 4.550 -0.000 0.000 0.286 75 Y C 2.486 178.413 175.900 0.045 0.000 1.155 75 Y CA 2.100 60.206 58.100 0.009 0.000 1.164 75 Y CB -0.473 37.988 38.460 0.002 0.000 0.978 75 Y HN 0.037 nan 8.280 nan 0.000 0.513 76 K N 0.033 120.450 120.400 0.028 0.000 2.173 76 K HA -0.316 4.004 4.320 -0.000 0.000 0.207 76 K C 2.064 178.569 176.600 -0.158 0.000 1.046 76 K CA 2.097 58.334 56.287 -0.082 0.000 0.929 76 K CB -0.179 32.328 32.500 0.011 0.000 0.720 76 K HN 0.532 nan 8.250 nan 0.000 0.453 77 E N -0.413 119.733 120.200 -0.091 0.000 2.102 77 E HA 0.005 4.355 4.350 -0.000 0.000 0.190 77 E C 1.663 178.197 176.600 -0.111 0.000 0.971 77 E CA 0.884 57.243 56.400 -0.068 0.000 0.821 77 E CB -0.094 29.611 29.700 0.009 0.000 0.777 77 E HN 0.325 nan 8.360 nan 0.000 0.460 78 A N 0.997 123.737 122.820 -0.133 0.000 1.958 78 A HA -0.227 4.093 4.320 -0.000 0.000 0.221 78 A C 2.367 179.828 177.584 -0.205 0.000 1.178 78 A CA 2.293 54.244 52.037 -0.144 0.000 0.642 78 A CB -0.939 17.986 19.000 -0.125 0.000 0.816 78 A HN 0.428 nan 8.150 nan 0.000 0.453 79 A N 0.112 122.722 122.820 -0.351 0.000 1.943 79 A HA 0.028 4.348 4.320 -0.000 0.000 0.213 79 A C 2.144 179.635 177.584 -0.156 0.000 1.181 79 A CA 1.142 53.013 52.037 -0.276 0.000 0.653 79 A CB -0.383 18.375 19.000 -0.402 0.000 0.833 79 A HN 0.699 nan 8.150 nan 0.000 0.451 80 R N -0.069 120.344 120.500 -0.146 0.000 2.120 80 R HA 0.073 4.413 4.340 -0.000 0.000 0.234 80 R C 0.181 176.444 176.300 -0.062 0.000 1.123 80 R CA 0.476 56.524 56.100 -0.087 0.000 0.975 80 R CB -0.897 29.358 30.300 -0.075 0.000 0.866 80 R HN 0.359 nan 8.270 nan 0.000 0.446 81 L N 2.456 123.642 121.223 -0.062 0.000 2.485 81 L HA 0.056 4.396 4.340 -0.000 0.000 0.275 81 L C 1.187 178.035 176.870 -0.036 0.000 1.207 81 L CA -0.011 54.805 54.840 -0.041 0.000 0.855 81 L CB 0.669 42.708 42.059 -0.034 0.000 1.114 81 L HN 0.235 nan 8.230 nan 0.000 0.485 82 K N 2.094 122.479 120.400 -0.025 0.000 2.286 82 K HA -0.091 4.229 4.320 -0.000 0.000 0.203 82 K C 1.019 177.607 176.600 -0.019 0.000 1.045 82 K CA 0.783 57.058 56.287 -0.020 0.000 0.935 82 K CB -0.231 32.261 32.500 -0.014 0.000 0.737 82 K HN 0.831 nan 8.250 nan 0.000 0.460 83 G N 1.686 110.474 108.800 -0.020 0.000 2.580 83 G HA2 -0.034 3.926 3.960 -0.000 0.000 0.278 83 G HA3 -0.034 3.926 3.960 -0.000 0.000 0.278 83 G C -0.510 174.377 174.900 -0.022 0.000 1.212 83 G CA -0.677 44.412 45.100 -0.019 0.000 0.939 83 G HN 0.251 nan 8.290 nan 0.000 0.513 84 N N -0.098 118.592 118.700 -0.017 0.000 2.440 84 N HA -0.045 4.695 4.740 -0.000 0.000 0.265 84 N C 1.261 176.762 175.510 -0.015 0.000 1.239 84 N CA 0.435 53.477 53.050 -0.012 0.000 0.909 84 N CB 0.747 39.229 38.487 -0.008 0.000 1.066 84 N HN 0.283 nan 8.380 nan 0.000 0.474 85 T N 3.263 117.808 114.554 -0.016 0.000 2.714 85 T HA -0.177 4.173 4.350 -0.000 0.000 0.268 85 T C 1.739 176.445 174.700 0.010 0.000 1.036 85 T CA 1.809 63.895 62.100 -0.023 0.000 1.148 85 T CB -0.590 68.269 68.868 -0.015 0.000 0.856 85 T HN 0.772 nan 8.240 nan 0.000 0.462 86 G N 1.419 110.234 108.800 0.026 0.000 2.771 86 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.214 86 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.214 86 G C 1.318 176.222 174.900 0.008 0.000 1.331 86 G CA 0.920 46.039 45.100 0.032 0.000 0.812 86 G HN 0.395 nan 8.290 nan 0.000 0.628 87 E N 0.928 121.122 120.200 -0.010 0.000 2.086 87 E HA -0.238 4.112 4.350 -0.000 0.000 0.200 87 E C 2.543 179.123 176.600 -0.033 0.000 1.012 87 E CA 1.689 58.071 56.400 -0.029 0.000 0.812 87 E CB -0.431 29.247 29.700 -0.037 0.000 0.743 87 E HN 0.287 nan 8.360 nan 0.000 0.453 88 N N 0.766 119.450 118.700 -0.026 0.000 2.106 88 N HA -0.249 4.491 4.740 -0.000 0.000 0.200 88 N C 1.798 177.291 175.510 -0.029 0.000 1.014 88 N CA 1.571 54.605 53.050 -0.027 0.000 0.891 88 N CB -0.794 37.674 38.487 -0.031 0.000 1.069 88 N HN 0.148 nan 8.380 nan 0.000 0.490 89 L N 0.507 121.719 121.223 -0.017 0.000 1.955 89 L HA -0.138 4.202 4.340 -0.000 0.000 0.213 89 L C 1.907 178.725 176.870 -0.087 0.000 1.072 89 L CA 1.591 56.423 54.840 -0.014 0.000 0.755 89 L CB -0.864 41.220 42.059 0.042 0.000 0.888 89 L HN 0.154 nan 8.230 nan 0.000 0.432 90 L N -0.077 121.097 121.223 -0.081 0.000 2.021 90 L HA -0.285 4.055 4.340 -0.000 0.000 0.215 90 L C 2.820 179.614 176.870 -0.128 0.000 1.074 90 L CA 2.247 57.010 54.840 -0.128 0.000 0.760 90 L CB -2.371 39.643 42.059 -0.075 0.000 0.889 90 L HN 0.506 nan 8.230 nan 0.000 0.433 91 A N -0.247 122.520 122.820 -0.089 0.000 1.903 91 A HA -0.222 4.098 4.320 -0.000 0.000 0.219 91 A C 2.296 179.848 177.584 -0.053 0.000 1.191 91 A CA 1.658 53.658 52.037 -0.061 0.000 0.638 91 A CB -0.641 18.335 19.000 -0.040 0.000 0.823 91 A HN 0.332 nan 8.150 nan 0.000 0.451 92 L N -0.816 120.348 121.223 -0.099 0.000 2.017 92 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 92 L C 2.676 179.370 176.870 -0.293 0.000 1.073 92 L CA 1.621 56.374 54.840 -0.145 0.000 0.745 92 L CB -1.403 40.569 42.059 -0.146 0.000 0.894 92 L HN 0.423 nan 8.230 nan 0.000 0.432 93 L N -0.379 120.579 121.223 -0.440 0.000 2.012 93 L HA -0.261 4.079 4.340 -0.000 0.000 0.210 93 L C 2.555 179.387 176.870 -0.064 0.000 1.073 93 L CA 1.405 55.917 54.840 -0.546 0.000 0.748 93 L CB -0.301 41.163 42.059 -0.993 0.000 0.891 93 L HN 0.263 nan 8.230 nan 0.000 0.431 94 E N -0.029 120.210 120.200 0.066 0.000 2.208 94 E HA -0.118 4.232 4.350 -0.000 0.000 0.193 94 E C 2.002 178.766 176.600 0.274 0.000 0.988 94 E CA 1.009 57.586 56.400 0.294 0.000 0.828 94 E CB -0.134 29.688 29.700 0.203 0.000 0.763 94 E HN 0.361 nan 8.360 nan 0.000 0.478 95 G N 0.186 109.073 108.800 0.145 0.000 2.559 95 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.216 95 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.216 95 G C 0.434 175.394 174.900 0.099 0.000 1.126 95 G CA -0.201 44.953 45.100 0.089 0.000 0.778 95 G HN 0.092 nan 8.290 nan 0.000 0.543 96 R N 0.078 120.668 120.500 0.150 0.000 2.484 96 R HA 0.159 4.499 4.340 -0.000 0.000 0.293 96 R C 1.358 177.786 176.300 0.213 0.000 1.023 96 R CA -0.485 55.733 56.100 0.197 0.000 1.037 96 R CB 0.844 31.276 30.300 0.221 0.000 0.951 96 R HN 0.207 nan 8.270 nan 0.000 0.418 97 L N 3.819 125.179 121.223 0.228 0.000 1.997 97 L HA -0.337 4.003 4.340 -0.000 0.000 0.216 97 L C 1.877 178.854 176.870 0.178 0.000 1.074 97 L CA 2.380 57.334 54.840 0.190 0.000 0.763 97 L CB -0.350 41.812 42.059 0.172 0.000 0.890 97 L HN 0.800 nan 8.230 nan 0.000 0.434 98 D N -0.935 119.571 120.400 0.177 0.000 2.157 98 D HA -0.331 4.309 4.640 -0.000 0.000 0.191 98 D C 1.801 178.205 176.300 0.174 0.000 1.004 98 D CA 2.172 56.270 54.000 0.162 0.000 0.854 98 D CB -1.024 39.865 40.800 0.148 0.000 0.936 98 D HN 0.503 nan 8.370 nan 0.000 0.446 99 N N 0.159 118.968 118.700 0.182 0.000 2.084 99 N HA -0.149 4.591 4.740 -0.000 0.000 0.190 99 N C 1.885 177.541 175.510 0.243 0.000 1.030 99 N CA 1.942 55.097 53.050 0.176 0.000 0.849 99 N CB -0.244 38.381 38.487 0.230 0.000 1.012 99 N HN 0.112 nan 8.380 nan 0.000 0.423 100 V N -0.040 120.028 119.914 0.256 0.000 2.278 100 V HA -0.270 3.850 4.120 -0.000 0.000 0.251 100 V C 2.343 178.556 176.094 0.199 0.000 1.062 100 V CA 1.732 64.192 62.300 0.265 0.000 1.038 100 V CB -0.712 31.262 31.823 0.251 0.000 0.646 100 V HN 0.220 nan 8.190 nan 0.000 0.447 101 V N -0.999 119.045 119.914 0.216 0.000 2.252 101 V HA -0.342 3.778 4.120 -0.000 0.000 0.249 101 V C 2.209 178.397 176.094 0.158 0.000 1.056 101 V CA 2.741 65.195 62.300 0.257 0.000 1.022 101 V CB -0.804 31.169 31.823 0.250 0.000 0.641 101 V HN 0.690 nan 8.190 nan 0.000 0.445 102 Y N 1.147 121.471 120.300 0.040 0.000 2.256 102 Y HA -0.203 4.347 4.550 -0.000 0.000 0.288 102 Y C 2.561 178.398 175.900 -0.106 0.000 1.155 102 Y CA 1.576 59.659 58.100 -0.029 0.000 1.203 102 Y CB -0.082 38.354 38.460 -0.040 0.000 0.980 102 Y HN 0.076 nan 8.280 nan 0.000 0.530 103 R N -0.141 120.346 120.500 -0.022 0.000 2.276 103 R HA 0.016 4.356 4.340 -0.000 0.000 0.203 103 R C 1.140 177.237 176.300 -0.338 0.000 1.017 103 R CA 0.952 56.959 56.100 -0.155 0.000 1.010 103 R CB -0.362 29.948 30.300 0.017 0.000 0.900 103 R HN 0.489 nan 8.270 nan 0.000 0.469 104 M N -0.642 118.713 119.600 -0.409 0.000 2.549 104 M HA 0.193 4.673 4.480 -0.000 0.000 0.273 104 M C 0.789 176.500 176.300 -0.982 0.000 1.213 104 M CA 0.234 55.123 55.300 -0.685 0.000 0.976 104 M CB 0.985 33.128 32.600 -0.762 0.000 1.457 104 M HN 0.305 nan 8.290 nan 0.000 0.485 105 G N 0.848 109.253 108.800 -0.659 0.000 2.498 105 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.229 105 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.229 105 G C 0.073 174.779 174.900 -0.323 0.000 1.156 105 G CA -0.301 44.494 45.100 -0.509 0.000 0.680 105 G HN 0.386 nan 8.290 nan 0.000 0.512 106 F N 2.458 122.342 119.950 -0.111 0.000 2.635 106 F HA 0.388 4.915 4.527 -0.000 0.000 0.379 106 F C 1.466 177.235 175.800 -0.051 0.000 1.094 106 F CA 0.924 58.885 58.000 -0.065 0.000 1.300 106 F CB -0.627 38.352 39.000 -0.035 0.000 1.035 106 F HN 1.612 nan 8.300 nan 0.000 0.581 107 G N 1.015 109.908 108.800 0.155 0.000 2.825 107 G HA2 0.207 4.167 3.960 -0.000 0.000 0.686 107 G HA3 0.207 4.167 3.960 -0.000 0.000 0.686 107 G C 0.430 175.370 174.900 0.067 0.000 1.362 107 G CA -0.420 44.745 45.100 0.108 0.000 0.975 107 G HN 1.171 nan 8.290 nan 0.000 0.594 108 A N 2.056 124.924 122.820 0.080 0.000 1.822 108 A HA 0.495 4.815 4.320 -0.000 0.000 0.214 108 A C 2.029 179.752 177.584 0.232 0.000 1.245 108 A CA 2.828 54.915 52.037 0.084 0.000 0.608 108 A CB -0.900 18.146 19.000 0.076 0.000 0.896 108 A HN 2.587 nan 8.150 nan 0.000 0.457 109 T N -3.773 110.938 114.554 0.261 0.000 2.927 109 T HA 0.450 4.800 4.350 -0.000 0.000 0.281 109 T C 0.876 175.712 174.700 0.226 0.000 0.998 109 T CA -0.372 61.916 62.100 0.314 0.000 1.019 109 T CB 1.158 70.107 68.868 0.134 0.000 1.061 109 T HN 0.374 nan 8.240 nan 0.000 0.518 110 R N 0.816 121.233 120.500 -0.139 0.000 2.103 110 R HA -0.146 4.194 4.340 -0.000 0.000 0.242 110 R C 2.678 178.986 176.300 0.013 0.000 1.142 110 R CA 1.565 57.581 56.100 -0.141 0.000 0.960 110 R CB -1.149 28.925 30.300 -0.377 0.000 0.858 110 R HN 0.840 nan 8.270 nan 0.000 0.439 111 A N 1.229 124.056 122.820 0.012 0.000 1.902 111 A HA -0.237 4.083 4.320 -0.000 0.000 0.217 111 A C 2.073 179.699 177.584 0.071 0.000 1.181 111 A CA 1.656 53.724 52.037 0.051 0.000 0.623 111 A CB -0.432 18.601 19.000 0.056 0.000 0.818 111 A HN 0.466 nan 8.150 nan 0.000 0.443 112 E N -0.214 120.035 120.200 0.081 0.000 2.106 112 E HA -0.067 4.283 4.350 -0.000 0.000 0.192 112 E C 2.005 178.657 176.600 0.086 0.000 0.984 112 E CA 0.955 57.400 56.400 0.075 0.000 0.806 112 E CB -0.246 29.505 29.700 0.084 0.000 0.750 112 E HN 0.535 nan 8.360 nan 0.000 0.458 113 A N 1.614 124.510 122.820 0.127 0.000 1.968 113 A HA -0.142 4.178 4.320 -0.000 0.000 0.217 113 A C 2.178 179.832 177.584 0.117 0.000 1.169 113 A CA 1.080 53.202 52.037 0.142 0.000 0.638 113 A CB -0.514 18.610 19.000 0.206 0.000 0.812 113 A HN 0.186 nan 8.150 nan 0.000 0.446 114 R N 0.077 120.642 120.500 0.108 0.000 2.103 114 R HA -0.283 4.057 4.340 -0.000 0.000 0.234 114 R C 2.425 178.801 176.300 0.126 0.000 1.132 114 R CA 2.426 58.593 56.100 0.112 0.000 0.925 114 R CB -0.621 29.741 30.300 0.103 0.000 0.842 114 R HN 0.721 nan 8.270 nan 0.000 0.430 115 Q N 0.467 120.337 119.800 0.117 0.000 2.112 115 Q HA -0.188 4.152 4.340 -0.000 0.000 0.206 115 Q C 2.305 178.388 176.000 0.139 0.000 0.987 115 Q CA 2.120 58.011 55.803 0.148 0.000 0.858 115 Q CB -0.303 28.419 28.738 -0.027 0.000 0.905 115 Q HN 0.520 nan 8.270 nan 0.000 0.420 116 L N -0.105 121.148 121.223 0.050 0.000 2.127 116 L HA -0.194 4.146 4.340 -0.000 0.000 0.211 116 L C 2.311 179.229 176.870 0.080 0.000 1.089 116 L CA 0.833 55.696 54.840 0.038 0.000 0.757 116 L CB -0.270 41.807 42.059 0.030 0.000 0.899 116 L HN 0.214 nan 8.230 nan 0.000 0.434 117 V N -1.381 118.594 119.914 0.102 0.000 2.255 117 V HA -0.247 3.873 4.120 -0.000 0.000 0.243 117 V C 2.597 178.751 176.094 0.100 0.000 1.038 117 V CA 1.815 64.167 62.300 0.086 0.000 1.008 117 V CB -0.522 31.358 31.823 0.094 0.000 0.645 117 V HN 0.524 nan 8.190 nan 0.000 0.449 118 S N 0.428 116.212 115.700 0.140 0.000 2.365 118 S HA -0.279 4.191 4.470 -0.000 0.000 0.225 118 S C 1.610 176.234 174.600 0.040 0.000 1.039 118 S CA 1.888 60.142 58.200 0.091 0.000 1.033 118 S CB -0.624 62.630 63.200 0.091 0.000 0.887 118 S HN 0.754 nan 8.310 nan 0.000 0.447 119 H N 1.776 120.855 119.070 0.015 0.000 2.832 119 H HA 0.352 4.908 4.556 -0.000 0.000 0.297 119 H C 0.667 175.994 175.328 -0.002 0.000 1.103 119 H CA 0.358 56.410 56.048 0.007 0.000 1.201 119 H CB -0.691 29.075 29.762 0.007 0.000 1.291 119 H HN 0.447 nan 8.280 nan 0.000 0.614 120 K N -0.947 119.495 120.400 0.070 0.000 2.960 120 K HA -0.288 4.031 4.320 -0.000 0.000 0.259 120 K C 1.051 177.665 176.600 0.023 0.000 1.025 120 K CA 0.437 56.742 56.287 0.031 0.000 0.756 120 K CB -1.108 31.401 32.500 0.015 0.000 1.221 120 K HN 0.563 nan 8.250 nan 0.000 0.483 121 A N -0.009 122.832 122.820 0.034 0.000 2.132 121 A HA 0.104 4.424 4.320 -0.000 0.000 0.213 121 A C 0.761 178.315 177.584 -0.050 0.000 1.154 121 A CA 0.334 52.368 52.037 -0.006 0.000 0.753 121 A CB 0.271 19.269 19.000 -0.002 0.000 0.826 121 A HN 0.209 nan 8.150 nan 0.000 0.469 122 I N -0.574 119.971 120.570 -0.041 0.000 2.676 122 I HA 0.591 4.761 4.170 -0.000 0.000 0.309 122 I C -0.068 176.000 176.117 -0.082 0.000 0.990 122 I CA -0.613 60.642 61.300 -0.075 0.000 1.168 122 I CB 1.196 39.171 38.000 -0.043 0.000 1.343 122 I HN 0.419 nan 8.210 nan 0.000 0.482 123 M N 4.276 123.815 119.600 -0.102 0.000 2.365 123 M HA 0.587 5.067 4.480 -0.000 0.000 0.287 123 M C -2.303 173.935 176.300 -0.103 0.000 1.154 123 M CA -0.476 54.764 55.300 -0.100 0.000 0.941 123 M CB 2.259 34.812 32.600 -0.078 0.000 1.704 123 M HN 0.198 nan 8.290 nan 0.000 0.479 124 V N 4.719 124.556 119.914 -0.129 0.000 2.444 124 V HA 0.452 4.571 4.120 -0.000 0.000 0.294 124 V C -0.441 175.618 176.094 -0.059 0.000 1.022 124 V CA -0.444 61.790 62.300 -0.110 0.000 0.850 124 V CB 1.466 33.157 31.823 -0.220 0.000 0.992 124 V HN 1.109 nan 8.190 nan 0.000 0.426 125 N N 3.774 122.464 118.700 -0.017 0.000 2.738 125 N HA -0.167 4.573 4.740 -0.000 0.000 0.249 125 N C 0.991 176.499 175.510 -0.002 0.000 1.047 125 N CA 1.465 54.518 53.050 0.005 0.000 0.707 125 N CB -1.116 37.384 38.487 0.023 0.000 0.937 125 N HN 1.544 nan 8.380 nan 0.000 0.545 126 G N -1.361 107.432 108.800 -0.012 0.000 2.168 126 G HA2 -0.378 3.582 3.960 -0.000 0.000 0.257 126 G HA3 -0.378 3.582 3.960 -0.000 0.000 0.257 126 G C 0.063 174.953 174.900 -0.017 0.000 0.997 126 G CA 0.766 45.859 45.100 -0.013 0.000 0.708 126 G HN 0.589 nan 8.290 nan 0.000 0.520 127 R N -0.960 119.523 120.500 -0.028 0.000 2.538 127 R HA 0.589 4.929 4.340 -0.000 0.000 0.292 127 R C 0.129 176.396 176.300 -0.055 0.000 1.008 127 R CA -0.423 55.659 56.100 -0.030 0.000 0.896 127 R CB 2.115 32.406 30.300 -0.015 0.000 1.187 127 R HN 0.420 nan 8.270 nan 0.000 0.440 128 V N 4.338 124.226 119.914 -0.043 0.000 2.963 128 V HA 0.426 4.546 4.120 -0.000 0.000 0.306 128 V C -0.546 175.513 176.094 -0.059 0.000 1.077 128 V CA 0.264 62.534 62.300 -0.051 0.000 1.124 128 V CB 1.131 32.936 31.823 -0.030 0.000 0.987 128 V HN 0.496 nan 8.190 nan 0.000 0.487 129 V N 5.762 125.632 119.914 -0.072 0.000 3.049 129 V HA 0.555 4.675 4.120 -0.000 0.000 0.309 129 V C -0.208 175.874 176.094 -0.019 0.000 1.148 129 V CA -0.394 61.865 62.300 -0.069 0.000 0.990 129 V CB 2.225 33.921 31.823 -0.211 0.000 1.039 129 V HN 0.963 nan 8.190 nan 0.000 0.430 130 N N 1.585 120.298 118.700 0.022 0.000 2.475 130 N HA 0.250 4.990 4.740 -0.000 0.000 0.272 130 N C -0.957 174.594 175.510 0.069 0.000 1.482 130 N CA -0.102 52.973 53.050 0.041 0.000 0.863 130 N CB 0.885 39.387 38.487 0.024 0.000 1.400 130 N HN 0.587 nan 8.380 nan 0.000 0.489 131 I N 1.388 122.019 120.570 0.103 0.000 2.502 131 I HA 0.338 4.508 4.170 -0.000 0.000 0.276 131 I C 1.398 177.621 176.117 0.176 0.000 1.057 131 I CA -0.560 60.824 61.300 0.141 0.000 1.163 131 I CB 1.590 39.697 38.000 0.179 0.000 1.288 131 I HN 0.073 nan 8.210 nan 0.000 0.479 132 A N 3.579 126.488 122.820 0.148 0.000 1.997 132 A HA -0.233 4.087 4.320 -0.000 0.000 0.221 132 A C 2.264 179.971 177.584 0.205 0.000 1.172 132 A CA 2.449 54.584 52.037 0.164 0.000 0.645 132 A CB -0.503 18.584 19.000 0.146 0.000 0.813 132 A HN 0.729 nan 8.150 nan 0.000 0.454 133 S N -2.227 113.593 115.700 0.200 0.000 2.607 133 S HA 0.020 4.490 4.470 -0.000 0.000 0.224 133 S C 0.492 175.222 174.600 0.215 0.000 0.969 133 S CA -0.167 58.165 58.200 0.221 0.000 0.927 133 S CB -0.777 62.521 63.200 0.163 0.000 0.772 133 S HN 0.492 nan 8.310 nan 0.000 0.533 134 Y N 2.647 123.004 120.300 0.095 0.000 2.811 134 Y HA 0.149 4.699 4.550 -0.000 0.000 0.334 134 Y C 0.558 176.496 175.900 0.063 0.000 1.247 134 Y CA -0.007 58.133 58.100 0.066 0.000 1.526 134 Y CB 0.373 38.862 38.460 0.048 0.000 1.284 134 Y HN 0.145 nan 8.280 nan 0.000 0.586 135 Q N 5.198 124.887 119.800 -0.185 0.000 2.421 135 Q HA 0.313 4.652 4.340 -0.000 0.000 0.242 135 Q C -1.329 174.662 176.000 -0.015 0.000 1.024 135 Q CA -0.375 55.394 55.803 -0.056 0.000 0.891 135 Q CB 0.388 29.067 28.738 -0.098 0.000 1.222 135 Q HN 0.570 nan 8.270 nan 0.000 0.483 136 V N 3.492 123.456 119.914 0.082 0.000 2.446 136 V HA 0.185 4.305 4.120 -0.000 0.000 0.276 136 V C 0.381 176.235 176.094 -0.399 0.000 1.030 136 V CA -0.103 62.165 62.300 -0.054 0.000 1.033 136 V CB 0.578 32.280 31.823 -0.201 0.000 0.993 136 V HN 0.718 nan 8.190 nan 0.000 0.477 137 S N 7.725 123.310 115.700 -0.192 0.000 2.655 137 S HA 0.437 4.907 4.470 -0.000 0.000 0.265 137 S C -2.051 172.502 174.600 -0.078 0.000 1.240 137 S CA -0.795 57.322 58.200 -0.138 0.000 0.986 137 S CB 1.071 64.271 63.200 -0.001 0.000 0.985 137 S HN 0.697 nan 8.310 nan 0.000 0.562 138 P HA 0.162 nan 4.420 nan 0.000 0.274 138 P C -0.217 177.261 177.300 0.297 0.000 1.260 138 P CA -0.081 63.335 63.100 0.526 0.000 0.793 138 P CB 0.226 32.156 31.700 0.383 0.000 1.048 139 N N -2.711 116.159 118.700 0.283 0.000 2.922 139 N HA -0.150 4.590 4.740 -0.000 0.000 0.231 139 N C -0.190 175.418 175.510 0.163 0.000 0.889 139 N CA 1.449 54.605 53.050 0.177 0.000 1.027 139 N CB -1.755 36.807 38.487 0.125 0.000 1.059 139 N HN 0.534 nan 8.380 nan 0.000 0.613 140 D N 0.950 121.464 120.400 0.190 0.000 2.372 140 D HA 0.304 4.944 4.640 -0.000 0.000 0.243 140 D C 0.716 177.105 176.300 0.148 0.000 1.121 140 D CA -0.133 53.950 54.000 0.137 0.000 0.898 140 D CB 1.406 42.265 40.800 0.099 0.000 1.202 140 D HN 0.124 nan 8.370 nan 0.000 0.428 141 V N -0.646 119.326 119.914 0.098 0.000 2.435 141 V HA 0.491 4.611 4.120 -0.000 0.000 0.290 141 V C -0.039 176.098 176.094 0.072 0.000 1.030 141 V CA -0.862 61.492 62.300 0.091 0.000 0.881 141 V CB 1.577 33.438 31.823 0.063 0.000 0.983 141 V HN 0.197 nan 8.190 nan 0.000 0.445 142 V N 4.846 124.825 119.914 0.108 0.000 2.240 142 V HA 0.424 4.544 4.120 -0.000 0.000 0.265 142 V C 0.807 176.949 176.094 0.081 0.000 1.073 142 V CA 0.177 62.537 62.300 0.101 0.000 0.857 142 V CB -0.128 31.810 31.823 0.191 0.000 1.114 142 V HN 1.140 nan 8.190 nan 0.000 0.469 143 S N 4.753 120.444 115.700 -0.015 0.000 2.713 143 S HA 0.809 5.279 4.470 -0.000 0.000 0.277 143 S C -0.343 174.133 174.600 -0.207 0.000 1.168 143 S CA -0.743 57.405 58.200 -0.087 0.000 0.994 143 S CB 1.747 64.913 63.200 -0.057 0.000 1.054 143 S HN 0.392 nan 8.310 nan 0.000 0.555 144 I N 0.350 120.766 120.570 -0.256 0.000 2.608 144 I HA 0.386 4.556 4.170 -0.000 0.000 0.295 144 I C -0.067 175.951 176.117 -0.165 0.000 1.049 144 I CA -1.028 60.103 61.300 -0.282 0.000 1.063 144 I CB 1.763 39.496 38.000 -0.445 0.000 1.248 144 I HN 0.447 nan 8.210 nan 0.000 0.424 145 R N 3.708 124.132 120.500 -0.127 0.000 2.399 145 R HA 0.003 4.343 4.340 -0.000 0.000 0.324 145 R C 0.876 177.130 176.300 -0.077 0.000 1.030 145 R CA -0.079 55.971 56.100 -0.082 0.000 0.984 145 R CB 0.353 30.618 30.300 -0.059 0.000 0.961 145 R HN 0.621 nan 8.270 nan 0.000 0.433 146 E N 3.632 123.793 120.200 -0.065 0.000 2.136 146 E HA -0.305 4.045 4.350 -0.000 0.000 0.202 146 E C 1.112 177.686 176.600 -0.043 0.000 1.019 146 E CA 1.916 58.284 56.400 -0.054 0.000 0.819 146 E CB -0.348 29.329 29.700 -0.040 0.000 0.739 146 E HN 0.485 nan 8.360 nan 0.000 0.458 147 K N 0.568 120.946 120.400 -0.036 0.000 2.360 147 K HA 0.079 4.399 4.320 -0.000 0.000 0.201 147 K C 1.597 178.180 176.600 -0.029 0.000 1.046 147 K CA 1.557 57.828 56.287 -0.027 0.000 0.940 147 K CB -0.251 32.238 32.500 -0.019 0.000 0.748 147 K HN 0.260 nan 8.250 nan 0.000 0.465 148 A N 0.899 123.694 122.820 -0.042 0.000 2.498 148 A HA 0.133 4.453 4.320 -0.000 0.000 0.238 148 A C 1.675 179.220 177.584 -0.065 0.000 1.225 148 A CA -0.030 51.980 52.037 -0.046 0.000 0.978 148 A CB 0.009 18.982 19.000 -0.045 0.000 1.142 148 A HN 0.357 nan 8.150 nan 0.000 0.552 149 K N -0.247 120.107 120.400 -0.076 0.000 2.296 149 K HA 0.067 4.386 4.320 -0.000 0.000 0.200 149 K C 1.248 177.815 176.600 -0.055 0.000 1.048 149 K CA 1.318 57.550 56.287 -0.093 0.000 0.966 149 K CB -0.046 32.389 32.500 -0.108 0.000 0.754 149 K HN 0.015 nan 8.250 nan 0.000 0.466 150 K N 1.638 122.014 120.400 -0.040 0.000 2.458 150 K HA 0.120 4.440 4.320 -0.000 0.000 0.194 150 K C -0.272 176.315 176.600 -0.022 0.000 1.024 150 K CA 0.026 56.297 56.287 -0.026 0.000 1.108 150 K CB 0.063 32.550 32.500 -0.022 0.000 0.846 150 K HN 0.256 nan 8.250 nan 0.000 0.518 151 Q N -0.319 119.465 119.800 -0.027 0.000 2.332 151 Q HA 0.018 4.358 4.340 -0.000 0.000 0.263 151 Q C 1.053 177.044 176.000 -0.014 0.000 0.979 151 Q CA 0.201 55.990 55.803 -0.022 0.000 0.885 151 Q CB 1.291 30.011 28.738 -0.030 0.000 1.218 151 Q HN 0.229 nan 8.270 nan 0.000 0.405 152 S N 3.840 119.533 115.700 -0.011 0.000 2.359 152 S HA -0.287 4.183 4.470 -0.000 0.000 0.222 152 S C 1.638 176.237 174.600 -0.002 0.000 1.038 152 S CA 1.993 60.189 58.200 -0.006 0.000 1.051 152 S CB -0.099 63.097 63.200 -0.006 0.000 0.944 152 S HN 0.782 nan 8.310 nan 0.000 0.433 153 R N 0.760 121.258 120.500 -0.004 0.000 2.134 153 R HA -0.136 4.204 4.340 -0.000 0.000 0.248 153 R C 2.049 178.358 176.300 0.015 0.000 1.143 153 R CA 1.999 58.100 56.100 0.003 0.000 0.957 153 R CB -1.671 28.627 30.300 -0.004 0.000 0.867 153 R HN 0.380 nan 8.270 nan 0.000 0.441 154 V N 2.959 122.883 119.914 0.016 0.000 2.215 154 V HA -0.370 3.750 4.120 -0.000 0.000 0.249 154 V C 2.661 178.791 176.094 0.060 0.000 1.054 154 V CA 2.522 64.849 62.300 0.044 0.000 1.012 154 V CB -0.907 30.924 31.823 0.013 0.000 0.639 154 V HN 0.560 nan 8.190 nan 0.000 0.448 155 K N 1.787 122.209 120.400 0.036 0.000 2.032 155 K HA -0.185 4.135 4.320 -0.000 0.000 0.209 155 K C 2.236 178.843 176.600 0.012 0.000 1.048 155 K CA 2.036 58.340 56.287 0.029 0.000 0.927 155 K CB -0.944 31.565 32.500 0.014 0.000 0.712 155 K HN 0.410 nan 8.250 nan 0.000 0.441 156 A N 1.946 124.770 122.820 0.008 0.000 1.986 156 A HA -0.096 4.223 4.320 -0.000 0.000 0.220 156 A C 2.517 180.098 177.584 -0.006 0.000 1.171 156 A CA 2.145 54.181 52.037 -0.000 0.000 0.640 156 A CB -0.719 18.282 19.000 0.002 0.000 0.811 156 A HN 0.552 nan 8.150 nan 0.000 0.451 157 A N -0.181 122.640 122.820 0.001 0.000 1.855 157 A HA 0.025 4.345 4.320 -0.000 0.000 0.215 157 A C 2.051 179.600 177.584 -0.057 0.000 1.191 157 A CA 1.411 53.438 52.037 -0.017 0.000 0.613 157 A CB -0.682 18.322 19.000 0.007 0.000 0.829 157 A HN 0.474 nan 8.150 nan 0.000 0.442 158 L N 0.064 121.261 121.223 -0.043 0.000 2.261 158 L HA -0.203 4.137 4.340 -0.000 0.000 0.216 158 L C 2.446 179.269 176.870 -0.078 0.000 1.114 158 L CA 1.544 56.333 54.840 -0.084 0.000 0.777 158 L CB -0.593 41.441 42.059 -0.040 0.000 0.910 158 L HN 0.603 nan 8.230 nan 0.000 0.440 159 E N 1.323 121.493 120.200 -0.049 0.000 2.013 159 E HA -0.240 4.110 4.350 -0.000 0.000 0.202 159 E C 2.107 178.674 176.600 -0.055 0.000 1.018 159 E CA 2.057 58.431 56.400 -0.043 0.000 0.834 159 E CB -0.099 29.585 29.700 -0.027 0.000 0.770 159 E HN 0.476 nan 8.360 nan 0.000 0.459 160 L N -0.615 120.575 121.223 -0.054 0.000 2.217 160 L HA 0.113 4.453 4.340 -0.000 0.000 0.211 160 L C 2.421 179.237 176.870 -0.090 0.000 1.107 160 L CA 1.676 56.482 54.840 -0.057 0.000 0.783 160 L CB -2.024 40.013 42.059 -0.037 0.000 0.919 160 L HN 0.129 nan 8.230 nan 0.000 0.442 161 A N 1.058 123.801 122.820 -0.127 0.000 1.933 161 A HA -0.231 4.089 4.320 -0.000 0.000 0.218 161 A C 2.378 179.860 177.584 -0.169 0.000 1.175 161 A CA 1.580 53.501 52.037 -0.192 0.000 0.628 161 A CB -0.590 18.255 19.000 -0.259 0.000 0.814 161 A HN 0.644 nan 8.150 nan 0.000 0.444 162 E N 0.137 120.256 120.200 -0.134 0.000 2.077 162 E HA -0.280 4.070 4.350 -0.000 0.000 0.193 162 E C 1.964 178.507 176.600 -0.095 0.000 0.989 162 E CA 1.580 57.911 56.400 -0.115 0.000 0.800 162 E CB -0.268 29.380 29.700 -0.087 0.000 0.746 162 E HN 0.798 nan 8.360 nan 0.000 0.452 163 Q N 0.235 119.988 119.800 -0.079 0.000 2.230 163 Q HA -0.066 4.274 4.340 -0.000 0.000 0.202 163 Q C 1.253 177.213 176.000 -0.067 0.000 0.963 163 Q CA 0.490 56.257 55.803 -0.061 0.000 0.866 163 Q CB -0.105 28.606 28.738 -0.045 0.000 0.931 163 Q HN 0.065 nan 8.270 nan 0.000 0.452 164 R N 1.602 122.049 120.500 -0.089 0.000 2.615 164 R HA 0.042 4.382 4.340 -0.000 0.000 0.270 164 R C -0.122 176.108 176.300 -0.116 0.000 1.081 164 R CA -0.389 55.652 56.100 -0.097 0.000 1.154 164 R CB 0.606 30.831 30.300 -0.126 0.000 1.063 164 R HN -0.160 nan 8.270 nan 0.000 0.519 165 E N 1.666 121.801 120.200 -0.107 0.000 2.485 165 E HA -0.092 4.258 4.350 -0.000 0.000 0.266 165 E C -0.984 175.524 176.600 -0.154 0.000 1.090 165 E CA 1.054 57.390 56.400 -0.107 0.000 0.987 165 E CB 0.528 30.177 29.700 -0.084 0.000 0.974 165 E HN 0.405 nan 8.360 nan 0.000 0.455 166 K N 3.820 124.129 120.400 -0.151 0.000 2.316 166 K HA 0.424 4.744 4.320 -0.000 0.000 0.251 166 K C -2.203 174.250 176.600 -0.246 0.000 0.934 166 K CA -1.948 54.212 56.287 -0.212 0.000 0.802 166 K CB 1.613 34.000 32.500 -0.189 0.000 1.171 166 K HN 0.546 nan 8.250 nan 0.000 0.426 167 P HA 0.072 nan 4.420 nan 0.000 0.276 167 P C 0.049 177.042 177.300 -0.512 0.000 1.252 167 P CA -0.193 62.481 63.100 -0.711 0.000 0.802 167 P CB 0.742 31.589 31.700 -1.423 0.000 1.035 168 T N -3.647 110.739 114.554 -0.280 0.000 3.228 168 T HA 0.289 4.639 4.350 -0.000 0.000 0.278 168 T C -0.033 174.713 174.700 0.077 0.000 1.014 168 T CA -0.428 61.650 62.100 -0.038 0.000 0.904 168 T CB -1.057 67.872 68.868 0.103 0.000 1.110 168 T HN 0.686 nan 8.240 nan 0.000 0.541 169 W N 1.704 122.910 121.300 -0.156 0.000 1.641 169 W HA 0.701 5.361 4.660 -0.000 0.000 0.294 169 W C -1.078 175.248 176.519 -0.321 0.000 0.886 169 W CA -1.533 55.671 57.345 -0.234 0.000 2.194 169 W CB -0.249 29.042 29.460 -0.282 0.000 1.139 169 W HN 0.259 nan 8.180 nan 0.000 0.502 170 L N -1.799 119.158 121.223 -0.442 0.000 2.731 170 L HA 0.596 4.936 4.340 -0.000 0.000 0.256 170 L C -1.062 175.654 176.870 -0.256 0.000 0.947 170 L CA -1.246 53.380 54.840 -0.356 0.000 0.914 170 L CB 1.469 43.248 42.059 -0.467 0.000 1.470 170 L HN -0.012 nan 8.230 nan 0.000 0.421 171 E N 1.539 121.653 120.200 -0.142 0.000 2.166 171 E HA 0.612 4.962 4.350 -0.000 0.000 0.275 171 E C -1.275 175.272 176.600 -0.089 0.000 0.941 171 E CA -1.037 55.298 56.400 -0.109 0.000 0.784 171 E CB 3.292 32.957 29.700 -0.057 0.000 1.115 171 E HN 0.480 nan 8.360 nan 0.000 0.399 172 V N 3.531 123.377 119.914 -0.114 0.000 2.376 172 V HA 0.150 4.270 4.120 -0.000 0.000 0.287 172 V C -0.902 175.160 176.094 -0.053 0.000 1.015 172 V CA -0.578 61.663 62.300 -0.099 0.000 0.834 172 V CB 1.493 33.176 31.823 -0.233 0.000 1.001 172 V HN 0.717 nan 8.190 nan 0.000 0.428 173 D N 5.950 126.357 120.400 0.011 0.000 2.631 173 D HA 0.304 4.944 4.640 -0.000 0.000 0.227 173 D C 1.240 177.570 176.300 0.050 0.000 1.146 173 D CA 0.465 54.475 54.000 0.017 0.000 1.009 173 D CB 1.407 42.221 40.800 0.023 0.000 1.057 173 D HN 0.760 nan 8.370 nan 0.000 0.509 174 A N 2.166 125.004 122.820 0.030 0.000 2.042 174 A HA -0.188 4.132 4.320 -0.000 0.000 0.222 174 A C 2.150 179.767 177.584 0.055 0.000 1.167 174 A CA 1.904 53.980 52.037 0.065 0.000 0.649 174 A CB -0.704 18.297 19.000 0.002 0.000 0.809 174 A HN 0.551 nan 8.150 nan 0.000 0.457 175 G N 0.439 109.255 108.800 0.025 0.000 2.513 175 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.219 175 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.219 175 G C 1.357 176.269 174.900 0.019 0.000 1.160 175 G CA 1.399 46.509 45.100 0.016 0.000 0.767 175 G HN 0.780 nan 8.290 nan 0.000 0.571 176 K N -0.978 119.438 120.400 0.026 0.000 2.438 176 K HA 0.482 4.802 4.320 -0.000 0.000 0.205 176 K C 0.361 176.970 176.600 0.016 0.000 1.033 176 K CA -0.514 55.782 56.287 0.015 0.000 1.089 176 K CB 0.355 32.860 32.500 0.008 0.000 0.857 176 K HN 0.032 nan 8.250 nan 0.000 0.522 177 M N 1.190 120.827 119.600 0.061 0.000 3.865 177 M HA -0.159 4.321 4.480 -0.000 0.000 0.160 177 M C -1.241 175.094 176.300 0.059 0.000 1.498 177 M CA 1.302 56.644 55.300 0.070 0.000 1.040 177 M CB -2.143 30.395 32.600 -0.105 0.000 1.331 177 M HN 0.524 nan 8.290 nan 0.000 0.362 178 E N -0.393 119.943 120.200 0.227 0.000 2.430 178 E HA 0.863 5.213 4.350 -0.000 0.000 0.279 178 E C 0.072 176.827 176.600 0.258 0.000 1.003 178 E CA -0.615 55.897 56.400 0.187 0.000 0.801 178 E CB 2.800 32.550 29.700 0.083 0.000 1.313 178 E HN 0.633 nan 8.360 nan 0.000 0.459 179 G N 0.487 109.404 108.800 0.195 0.000 2.760 179 G HA2 0.478 4.438 3.960 -0.000 0.000 0.296 179 G HA3 0.478 4.438 3.960 -0.000 0.000 0.296 179 G C -1.237 173.734 174.900 0.118 0.000 1.427 179 G CA -0.337 44.844 45.100 0.136 0.000 1.109 179 G HN 0.214 nan 8.290 nan 0.000 0.553 180 T N 1.587 116.189 114.554 0.080 0.000 2.792 180 T HA 0.324 4.674 4.350 -0.000 0.000 0.280 180 T C -0.704 174.080 174.700 0.139 0.000 0.990 180 T CA -0.310 61.856 62.100 0.110 0.000 0.960 180 T CB 1.377 70.286 68.868 0.068 0.000 0.939 180 T HN 0.365 nan 8.240 nan 0.000 0.439 181 F N 4.257 124.247 119.950 0.067 0.000 2.651 181 F HA 0.235 4.762 4.527 0.000 0.000 0.347 181 F C 1.581 177.452 175.800 0.119 0.000 1.284 181 F CA -0.409 57.657 58.000 0.111 0.000 1.175 181 F CB -0.154 38.933 39.000 0.146 0.000 1.542 181 F HN 0.572 nan 8.300 nan 0.000 0.661 182 K N 2.168 122.528 120.400 -0.067 0.000 2.052 182 K HA -0.221 4.099 4.320 -0.000 0.000 0.215 182 K C 0.128 176.726 176.600 -0.004 0.000 1.053 182 K CA 1.952 58.222 56.287 -0.028 0.000 0.934 182 K CB 0.055 32.523 32.500 -0.054 0.000 0.717 182 K HN 0.574 nan 8.250 nan 0.000 0.450 183 R N -1.615 118.805 120.500 -0.133 0.000 2.829 183 R HA 0.211 4.551 4.340 -0.000 0.000 0.283 183 R C -1.620 174.592 176.300 -0.147 0.000 1.013 183 R CA -0.989 55.095 56.100 -0.027 0.000 0.848 183 R CB 0.109 30.428 30.300 0.031 0.000 1.291 183 R HN -0.278 nan 8.270 nan 0.000 0.496 184 K N 2.047 122.480 120.400 0.054 0.000 2.530 184 K HA 0.078 4.398 4.320 -0.000 0.000 0.280 184 K C -1.894 174.519 176.600 -0.311 0.000 1.004 184 K CA -0.701 55.588 56.287 0.002 0.000 1.071 184 K CB 0.108 32.636 32.500 0.047 0.000 0.876 184 K HN 0.521 nan 8.250 nan 0.000 0.487 185 P HA 0.040 nan 4.420 nan 0.000 0.271 185 P C 0.033 177.006 177.300 -0.546 0.000 1.380 185 P CA -0.086 62.329 63.100 -1.143 0.000 0.992 185 P CB 0.488 31.064 31.700 -1.873 0.000 1.230 186 E N 2.808 122.809 120.200 -0.333 0.000 2.459 186 E HA -0.107 4.243 4.350 -0.000 0.000 0.264 186 E C 1.316 177.808 176.600 -0.180 0.000 1.055 186 E CA 0.078 56.368 56.400 -0.183 0.000 0.957 186 E CB 0.682 30.321 29.700 -0.102 0.000 0.952 186 E HN 0.187 nan 8.360 nan 0.000 0.448 187 R N 1.827 122.256 120.500 -0.117 0.000 2.159 187 R HA -0.119 4.221 4.340 -0.000 0.000 0.237 187 R C 2.061 178.321 176.300 -0.067 0.000 1.131 187 R CA 1.847 57.894 56.100 -0.089 0.000 0.982 187 R CB -0.481 29.784 30.300 -0.058 0.000 0.868 187 R HN 0.346 nan 8.270 nan 0.000 0.453 188 S N 0.352 116.018 115.700 -0.057 0.000 2.348 188 S HA -0.169 4.301 4.470 -0.000 0.000 0.221 188 S C 1.174 175.765 174.600 -0.015 0.000 1.033 188 S CA 1.787 59.970 58.200 -0.028 0.000 1.010 188 S CB -0.321 62.868 63.200 -0.018 0.000 0.891 188 S HN 0.723 nan 8.310 nan 0.000 0.442 189 D N 0.877 121.260 120.400 -0.028 0.000 2.183 189 D HA 0.036 4.676 4.640 -0.000 0.000 0.205 189 D C 1.610 177.914 176.300 0.007 0.000 0.962 189 D CA 0.383 54.403 54.000 0.033 0.000 0.849 189 D CB -0.437 40.433 40.800 0.117 0.000 0.978 189 D HN 0.254 nan 8.370 nan 0.000 0.488 190 L N 1.268 122.397 121.223 -0.156 0.000 2.610 190 L HA 0.086 4.426 4.340 -0.000 0.000 0.232 190 L C 0.701 177.559 176.870 -0.020 0.000 1.149 190 L CA -0.132 54.621 54.840 -0.145 0.000 0.872 190 L CB -0.324 41.564 42.059 -0.285 0.000 0.992 190 L HN 0.143 nan 8.230 nan 0.000 0.447 191 S N 0.012 115.705 115.700 -0.011 0.000 2.614 191 S HA 0.429 4.899 4.470 -0.000 0.000 0.251 191 S C 0.156 174.785 174.600 0.048 0.000 1.388 191 S CA -0.128 58.079 58.200 0.013 0.000 0.973 191 S CB 1.129 64.333 63.200 0.007 0.000 0.926 191 S HN 0.422 nan 8.310 nan 0.000 0.580 192 A N -0.481 122.367 122.820 0.047 0.000 2.330 192 A HA 0.401 4.721 4.320 -0.000 0.000 0.294 192 A C -0.989 176.623 177.584 0.048 0.000 1.004 192 A CA -0.339 51.737 52.037 0.065 0.000 0.569 192 A CB -0.495 18.565 19.000 0.101 0.000 1.464 192 A HN 0.674 nan 8.150 nan 0.000 0.565 193 D N 0.919 121.350 120.400 0.050 0.000 2.856 193 D HA 0.218 4.858 4.640 -0.000 0.000 0.242 193 D C -0.353 175.967 176.300 0.035 0.000 1.226 193 D CA 0.739 54.759 54.000 0.035 0.000 0.855 193 D CB -0.061 40.757 40.800 0.029 0.000 1.065 193 D HN 0.427 nan 8.370 nan 0.000 0.462 194 I N 1.735 122.330 120.570 0.042 0.000 2.595 194 I HA 0.119 4.289 4.170 -0.000 0.000 0.275 194 I C -1.006 175.142 176.117 0.051 0.000 1.092 194 I CA -0.907 60.420 61.300 0.044 0.000 1.145 194 I CB 0.233 38.264 38.000 0.051 0.000 1.276 194 I HN -0.197 nan 8.210 nan 0.000 0.497 195 N N 6.165 124.906 118.700 0.069 0.000 2.405 195 N HA 0.005 4.745 4.740 -0.000 0.000 0.260 195 N C 1.032 176.654 175.510 0.187 0.000 1.152 195 N CA -0.460 52.655 53.050 0.109 0.000 0.948 195 N CB 0.738 39.298 38.487 0.122 0.000 1.111 195 N HN 0.533 nan 8.380 nan 0.000 0.485 196 E N 2.990 123.274 120.200 0.139 0.000 2.106 196 E HA -0.321 4.029 4.350 -0.000 0.000 0.192 196 E C 1.356 178.039 176.600 0.138 0.000 0.984 196 E CA 1.284 57.750 56.400 0.110 0.000 0.806 196 E CB -0.889 28.853 29.700 0.069 0.000 0.750 196 E HN 0.834 nan 8.360 nan 0.000 0.458 197 H N 1.936 121.003 119.070 -0.005 0.000 2.362 197 H HA -0.185 4.371 4.556 -0.000 0.000 0.294 197 H C 2.120 177.439 175.328 -0.015 0.000 1.113 197 H CA 1.727 57.775 56.048 -0.001 0.000 1.253 197 H CB -1.167 28.598 29.762 0.005 0.000 1.363 197 H HN 0.188 nan 8.280 nan 0.000 0.494 198 L N 1.551 122.353 121.223 -0.701 0.000 2.051 198 L HA -0.193 4.147 4.340 -0.000 0.000 0.214 198 L C 2.983 179.686 176.870 -0.278 0.000 1.076 198 L CA 2.195 56.682 54.840 -0.589 0.000 0.758 198 L CB -0.700 41.167 42.059 -0.319 0.000 0.890 198 L HN 0.637 nan 8.230 nan 0.000 0.433 199 I N -3.159 117.296 120.570 -0.192 0.000 2.480 199 I HA -0.064 4.106 4.170 -0.000 0.000 0.251 199 I C 2.218 178.158 176.117 -0.294 0.000 1.124 199 I CA 1.174 62.337 61.300 -0.228 0.000 1.444 199 I CB -0.515 37.362 38.000 -0.204 0.000 1.098 199 I HN 0.046 nan 8.210 nan 0.000 0.428 200 V N 0.184 119.998 119.914 -0.167 0.000 2.688 200 V HA -0.196 3.924 4.120 -0.000 0.000 0.256 200 V C 1.967 178.026 176.094 -0.059 0.000 1.084 200 V CA 2.105 64.365 62.300 -0.066 0.000 1.103 200 V CB -1.027 30.867 31.823 0.118 0.000 0.688 200 V HN 0.626 nan 8.190 nan 0.000 0.480 201 E N 0.552 120.699 120.200 -0.088 0.000 2.099 201 E HA 0.045 4.395 4.350 -0.000 0.000 0.191 201 E C 2.001 178.579 176.600 -0.035 0.000 0.962 201 E CA 0.906 57.278 56.400 -0.046 0.000 0.826 201 E CB -0.336 29.320 29.700 -0.072 0.000 0.788 201 E HN 0.508 nan 8.360 nan 0.000 0.461 202 L N 0.625 121.811 121.223 -0.061 0.000 2.263 202 L HA -0.188 4.152 4.340 -0.000 0.000 0.216 202 L C 1.133 178.079 176.870 0.127 0.000 1.111 202 L CA 1.714 56.568 54.840 0.023 0.000 0.773 202 L CB -0.491 41.552 42.059 -0.027 0.000 0.906 202 L HN 0.190 nan 8.230 nan 0.000 0.439 203 Y N -1.298 118.841 120.300 -0.267 0.000 2.596 203 Y HA 0.140 4.690 4.550 -0.000 0.000 0.316 203 Y C 1.085 176.839 175.900 -0.242 0.000 1.156 203 Y CA -0.187 57.680 58.100 -0.388 0.000 1.300 203 Y CB 0.207 38.097 38.460 -0.950 0.000 1.130 203 Y HN 0.239 nan 8.280 nan 0.000 0.518 204 S N -1.424 114.281 115.700 0.009 0.000 2.904 204 S HA 0.050 4.520 4.470 -0.000 0.000 0.260 204 S C 0.330 174.938 174.600 0.014 0.000 1.000 204 S CA -0.579 57.632 58.200 0.019 0.000 1.274 204 S CB 0.504 63.734 63.200 0.049 0.000 1.196 204 S HN 0.252 nan 8.310 nan 0.000 0.678 205 K N 0.000 120.411 120.400 0.019 0.000 2.780 205 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 205 K CA 0.000 56.297 56.287 0.017 0.000 0.838 205 K CB 0.000 32.525 32.500 0.042 0.000 1.064 205 K HN 0.000 nan 8.250 nan 0.000 0.543