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 1ntz_1_E DATA FIRST_RESID 1 DATA SEQUENCE SHTDIKVPDF SDYRRPEVLD STKSSKESSE ARKGFSYLVT ATTTVGVAYA DATA SEQUENCE AKNVVSQFVS SMSASADVLA MSKIEIKLSD IPEGKNMAFK WRGKPLFVRH DATA SEQUENCE RTKKEIDQEA AVEVSQLRDP QHDLERVKKP EWVILIGVCT HLGcVPIANA DATA SEQUENCE GDFGGYYCPc HGSHYDASGR IRKGPAPLNL EVPSYEFTSD DMVIVG 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.603 174.600 0.005 0.000 1.055 1 S CA 0.000 58.193 58.200 -0.011 0.000 1.107 1 S CB 0.000 63.218 63.200 0.030 0.000 0.593 2 H N 1.391 120.464 119.070 0.005 0.000 2.547 2 H HA 0.151 4.707 4.556 -0.000 0.000 0.272 2 H C 1.500 176.832 175.328 0.007 0.000 0.989 2 H CA 1.584 57.636 56.048 0.006 0.000 1.214 2 H CB -0.768 28.997 29.762 0.006 0.000 1.389 2 H HN 0.504 nan 8.280 nan 0.000 0.577 3 T N -0.865 113.406 114.554 -0.472 0.000 3.072 3 T HA -0.080 4.270 4.350 -0.000 0.000 0.266 3 T C 1.011 175.633 174.700 -0.129 0.000 1.127 3 T CA 0.836 62.740 62.100 -0.327 0.000 1.107 3 T CB -0.055 68.642 68.868 -0.285 0.000 0.910 3 T HN 0.236 nan 8.240 nan 0.000 0.513 4 D N 1.054 121.407 120.400 -0.077 0.000 2.347 4 D HA 0.154 4.794 4.640 -0.000 0.000 0.213 4 D C 0.500 176.794 176.300 -0.010 0.000 0.985 4 D CA 0.051 54.032 54.000 -0.032 0.000 0.879 4 D CB -0.268 40.523 40.800 -0.016 0.000 0.919 4 D HN 0.433 nan 8.370 nan 0.000 0.526 5 I N 2.462 123.032 120.570 0.001 0.000 2.691 5 I HA -0.100 4.069 4.170 -0.000 0.000 0.288 5 I C 0.508 176.640 176.117 0.025 0.000 1.143 5 I CA 0.052 61.368 61.300 0.027 0.000 1.364 5 I CB 0.066 38.101 38.000 0.058 0.000 1.435 5 I HN -0.288 nan 8.210 nan 0.000 0.551 6 K N 5.185 125.599 120.400 0.023 0.000 2.156 6 K HA 0.444 4.764 4.320 -0.000 0.000 0.242 6 K C -0.607 176.020 176.600 0.046 0.000 1.033 6 K CA -0.432 55.871 56.287 0.026 0.000 0.878 6 K CB 0.305 32.815 32.500 0.018 0.000 1.057 6 K HN 0.298 nan 8.250 nan 0.000 0.505 7 V N 0.499 120.449 119.914 0.059 0.000 2.447 7 V HA 0.299 4.419 4.120 -0.000 0.000 0.292 7 V C -2.380 173.778 176.094 0.107 0.000 1.021 7 V CA -1.988 60.374 62.300 0.103 0.000 0.850 7 V CB 0.832 32.723 31.823 0.114 0.000 1.005 7 V HN 0.641 nan 8.190 nan 0.000 0.426 8 P HA 0.134 nan 4.420 nan 0.000 0.266 8 P C -0.327 176.932 177.300 -0.068 0.000 1.195 8 P CA 0.072 63.141 63.100 -0.053 0.000 0.768 8 P CB 0.382 31.971 31.700 -0.185 0.000 0.838 9 D N 0.939 121.299 120.400 -0.066 0.000 2.455 9 D HA 0.004 4.644 4.640 -0.000 0.000 0.241 9 D C -0.431 175.809 176.300 -0.101 0.000 1.138 9 D CA 0.355 54.356 54.000 0.002 0.000 0.877 9 D CB 0.130 40.931 40.800 0.001 0.000 1.187 9 D HN 0.239 nan 8.370 nan 0.000 0.451 10 F N 1.740 121.747 119.950 0.094 0.000 2.683 10 F HA 0.172 4.699 4.527 -0.000 0.000 0.306 10 F C 2.136 178.030 175.800 0.157 0.000 1.102 10 F CA -0.334 57.770 58.000 0.173 0.000 1.244 10 F CB 0.363 39.429 39.000 0.110 0.000 1.029 10 F HN 0.331 nan 8.300 nan 0.000 0.545 11 S N -0.012 115.807 115.700 0.199 0.000 2.402 11 S HA -0.257 4.213 4.470 -0.000 0.000 0.233 11 S C 1.599 176.232 174.600 0.056 0.000 1.030 11 S CA 1.738 60.003 58.200 0.109 0.000 1.003 11 S CB -0.250 62.980 63.200 0.051 0.000 0.813 11 S HN 0.373 nan 8.310 nan 0.000 0.477 12 D N -0.600 119.800 120.400 -0.001 0.000 2.263 12 D HA -0.058 4.582 4.640 -0.000 0.000 0.208 12 D C 0.925 177.030 176.300 -0.325 0.000 0.971 12 D CA 0.997 54.870 54.000 -0.211 0.000 0.867 12 D CB 0.035 40.608 40.800 -0.380 0.000 0.929 12 D HN 0.562 nan 8.370 nan 0.000 0.492 13 Y N -1.031 119.322 120.300 0.087 0.000 2.430 13 Y HA 0.326 4.876 4.550 -0.000 0.000 0.254 13 Y C 0.687 176.635 175.900 0.079 0.000 1.088 13 Y CA -0.453 57.708 58.100 0.102 0.000 1.267 13 Y CB 0.393 38.966 38.460 0.188 0.000 1.204 13 Y HN -0.363 nan 8.280 nan 0.000 0.515 14 R N 2.049 122.680 120.500 0.218 0.000 2.537 14 R HA 0.164 4.504 4.340 -0.000 0.000 0.280 14 R C 0.183 176.516 176.300 0.056 0.000 1.058 14 R CA -0.261 55.911 56.100 0.121 0.000 1.057 14 R CB 0.479 30.840 30.300 0.102 0.000 0.973 14 R HN 0.121 nan 8.270 nan 0.000 0.438 15 R N 3.879 124.396 120.500 0.027 0.000 2.756 15 R HA -0.052 4.288 4.340 -0.000 0.000 0.264 15 R C -1.597 174.691 176.300 -0.020 0.000 1.026 15 R CA -1.075 55.017 56.100 -0.014 0.000 1.121 15 R CB -0.006 30.273 30.300 -0.036 0.000 0.999 15 R HN 0.475 nan 8.270 nan 0.000 0.449 16 P HA -0.121 nan 4.420 nan 0.000 0.218 16 P C 0.222 177.504 177.300 -0.029 0.000 1.149 16 P CA 1.241 64.320 63.100 -0.034 0.000 0.817 16 P CB 0.197 31.868 31.700 -0.049 0.000 0.785 17 E N -1.095 119.082 120.200 -0.038 0.000 2.418 17 E HA -0.005 4.345 4.350 -0.000 0.000 0.197 17 E C 0.148 176.737 176.600 -0.019 0.000 1.026 17 E CA 0.464 56.845 56.400 -0.031 0.000 0.862 17 E CB -0.072 29.604 29.700 -0.039 0.000 0.799 17 E HN 0.042 nan 8.360 nan 0.000 0.518 18 V N 1.590 121.496 119.914 -0.014 0.000 2.320 18 V HA 0.183 4.303 4.120 -0.000 0.000 0.257 18 V C 0.063 176.162 176.094 0.007 0.000 0.996 18 V CA 0.013 62.310 62.300 -0.005 0.000 0.928 18 V CB 0.696 32.515 31.823 -0.007 0.000 1.169 18 V HN 0.224 nan 8.190 nan 0.000 0.475 19 L N 0.011 121.237 121.223 0.006 0.000 2.993 19 L HA 0.464 4.804 4.340 -0.000 0.000 0.264 19 L C 0.182 177.060 176.870 0.013 0.000 1.154 19 L CA 0.300 55.148 54.840 0.014 0.000 0.972 19 L CB 1.020 43.083 42.059 0.006 0.000 1.373 19 L HN 0.408 nan 8.230 nan 0.000 0.564 20 D N -0.771 119.633 120.400 0.007 0.000 2.280 20 D HA 0.208 4.848 4.640 -0.000 0.000 0.236 20 D C 0.798 177.103 176.300 0.009 0.000 1.082 20 D CA 0.066 54.070 54.000 0.007 0.000 0.834 20 D CB 2.105 42.906 40.800 0.002 0.000 1.100 20 D HN -0.129 nan 8.370 nan 0.000 0.486 21 S N 1.382 117.089 115.700 0.012 0.000 2.453 21 S HA -0.112 4.358 4.470 -0.000 0.000 0.231 21 S C 1.851 176.455 174.600 0.008 0.000 1.005 21 S CA 0.504 58.711 58.200 0.012 0.000 0.949 21 S CB 0.142 63.351 63.200 0.015 0.000 0.774 21 S HN 0.559 nan 8.310 nan 0.000 0.510 22 T N 1.222 115.780 114.554 0.006 0.000 2.915 22 T HA 0.046 4.396 4.350 -0.000 0.000 0.269 22 T C 0.618 175.319 174.700 0.002 0.000 1.071 22 T CA 1.002 63.105 62.100 0.004 0.000 1.132 22 T CB 0.013 68.883 68.868 0.003 0.000 0.878 22 T HN 0.175 nan 8.240 nan 0.000 0.479 23 K N 0.629 121.031 120.400 0.002 0.000 2.444 23 K HA 0.476 4.796 4.320 -0.000 0.000 0.252 23 K C -0.252 176.348 176.600 -0.000 0.000 0.993 23 K CA -0.585 55.703 56.287 0.001 0.000 0.847 23 K CB 2.098 34.597 32.500 -0.000 0.000 1.340 23 K HN -0.082 nan 8.250 nan 0.000 0.446 24 S N 0.252 115.952 115.700 -0.000 0.000 2.563 24 S HA -0.016 4.454 4.470 -0.000 0.000 0.269 24 S C 1.006 175.604 174.600 -0.003 0.000 1.364 24 S CA 0.180 58.379 58.200 -0.001 0.000 1.010 24 S CB 0.418 63.618 63.200 -0.000 0.000 0.877 24 S HN 0.569 nan 8.310 nan 0.000 0.549 25 S N 0.834 116.532 115.700 -0.004 0.000 2.505 25 S HA 0.131 4.601 4.470 -0.000 0.000 0.216 25 S C 1.654 176.250 174.600 -0.005 0.000 1.018 25 S CA -0.268 57.928 58.200 -0.007 0.000 0.911 25 S CB 0.114 63.307 63.200 -0.011 0.000 0.818 25 S HN 0.528 nan 8.310 nan 0.000 0.497 26 K N 1.723 122.122 120.400 -0.002 0.000 2.152 26 K HA -0.123 4.197 4.320 -0.000 0.000 0.206 26 K C 1.638 178.240 176.600 0.002 0.000 1.048 26 K CA 1.114 57.401 56.287 0.001 0.000 0.933 26 K CB -0.124 32.377 32.500 0.002 0.000 0.721 26 K HN 0.513 nan 8.250 nan 0.000 0.447 27 E N 0.636 120.836 120.200 0.001 0.000 2.031 27 E HA -0.142 4.208 4.350 -0.000 0.000 0.193 27 E C 2.004 178.604 176.600 0.001 0.000 0.994 27 E CA 1.716 58.116 56.400 0.001 0.000 0.800 27 E CB -0.149 29.551 29.700 -0.000 0.000 0.752 27 E HN 0.311 nan 8.360 nan 0.000 0.447 28 S N 1.070 116.767 115.700 -0.004 0.000 2.561 28 S HA -0.060 4.410 4.470 -0.000 0.000 0.225 28 S C 2.035 176.632 174.600 -0.005 0.000 0.977 28 S CA 0.733 58.929 58.200 -0.007 0.000 0.926 28 S CB -0.050 63.141 63.200 -0.015 0.000 0.769 28 S HN 0.257 nan 8.310 nan 0.000 0.533 29 S N 3.014 118.713 115.700 -0.002 0.000 2.359 29 S HA -0.259 4.211 4.470 -0.000 0.000 0.224 29 S C 1.782 176.387 174.600 0.008 0.000 1.035 29 S CA 1.331 59.531 58.200 -0.001 0.000 1.018 29 S CB -0.712 62.490 63.200 0.003 0.000 0.876 29 S HN 0.717 nan 8.310 nan 0.000 0.448 30 E N 1.985 122.197 120.200 0.019 0.000 2.077 30 E HA -0.077 4.273 4.350 -0.000 0.000 0.193 30 E C 2.537 179.161 176.600 0.040 0.000 0.989 30 E CA 1.154 57.575 56.400 0.035 0.000 0.800 30 E CB -0.538 29.183 29.700 0.034 0.000 0.746 30 E HN 0.743 nan 8.360 nan 0.000 0.452 31 A N 1.670 124.509 122.820 0.031 0.000 1.930 31 A HA -0.152 4.168 4.320 -0.000 0.000 0.217 31 A C 2.162 179.779 177.584 0.055 0.000 1.175 31 A CA 1.218 53.281 52.037 0.044 0.000 0.627 31 A CB -0.360 18.653 19.000 0.021 0.000 0.815 31 A HN 0.048 nan 8.150 nan 0.000 0.443 32 R N -0.121 120.390 120.500 0.019 0.000 2.075 32 R HA -0.068 4.272 4.340 -0.000 0.000 0.232 32 R C 2.069 178.357 176.300 -0.019 0.000 1.126 32 R CA 1.516 57.622 56.100 0.009 0.000 0.963 32 R CB -0.130 30.157 30.300 -0.022 0.000 0.858 32 R HN 0.408 nan 8.270 nan 0.000 0.435 33 K N -0.487 119.872 120.400 -0.068 0.000 2.103 33 K HA 0.000 4.320 4.320 -0.000 0.000 0.204 33 K C 2.133 178.647 176.600 -0.143 0.000 1.052 33 K CA 1.258 57.401 56.287 -0.240 0.000 0.945 33 K CB -0.360 32.079 32.500 -0.101 0.000 0.722 33 K HN 0.271 nan 8.250 nan 0.000 0.443 34 G N 1.613 110.436 108.800 0.039 0.000 2.514 34 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.217 34 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.217 34 G C 1.470 176.421 174.900 0.085 0.000 1.198 34 G CA 0.740 45.898 45.100 0.098 0.000 0.780 34 G HN 0.260 nan 8.290 nan 0.000 0.565 35 F N 1.800 121.730 119.950 -0.033 0.000 2.095 35 F HA -0.127 4.400 4.527 -0.000 0.000 0.298 35 F C 2.954 178.726 175.800 -0.047 0.000 1.104 35 F CA 2.054 60.035 58.000 -0.031 0.000 1.232 35 F CB -0.094 38.883 39.000 -0.037 0.000 0.987 35 F HN 0.159 nan 8.300 nan 0.000 0.475 36 S N -1.186 114.472 115.700 -0.070 0.000 2.428 36 S HA -0.138 4.332 4.470 -0.000 0.000 0.230 36 S C 1.540 176.048 174.600 -0.154 0.000 1.014 36 S CA 0.763 58.854 58.200 -0.182 0.000 0.957 36 S CB -0.409 62.664 63.200 -0.212 0.000 0.784 36 S HN 0.418 nan 8.310 nan 0.000 0.499 37 Y N 0.618 120.883 120.300 -0.060 0.000 2.448 37 Y HA 0.230 4.780 4.550 -0.000 0.000 0.289 37 Y C 1.919 177.765 175.900 -0.090 0.000 1.114 37 Y CA -0.631 57.435 58.100 -0.057 0.000 1.235 37 Y CB -0.759 37.685 38.460 -0.025 0.000 1.045 37 Y HN 0.166 nan 8.280 nan 0.000 0.554 38 L N -0.611 120.618 121.223 0.010 0.000 2.046 38 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 38 L C 2.215 179.015 176.870 -0.116 0.000 1.077 38 L CA 1.407 56.208 54.840 -0.064 0.000 0.747 38 L CB -0.959 41.026 42.059 -0.124 0.000 0.896 38 L HN 0.011 nan 8.230 nan 0.000 0.432 39 V N -0.199 119.586 119.914 -0.214 0.000 2.252 39 V HA -0.366 3.754 4.120 -0.000 0.000 0.249 39 V C 2.733 178.781 176.094 -0.076 0.000 1.056 39 V CA 2.419 64.605 62.300 -0.191 0.000 1.022 39 V CB -1.328 30.345 31.823 -0.250 0.000 0.641 39 V HN 0.787 nan 8.190 nan 0.000 0.445 40 T N -1.587 112.956 114.554 -0.019 0.000 2.904 40 T HA -0.048 4.302 4.350 -0.000 0.000 0.267 40 T C 1.856 176.556 174.700 0.001 0.000 1.059 40 T CA 1.382 63.490 62.100 0.012 0.000 1.137 40 T CB -0.312 68.595 68.868 0.066 0.000 0.879 40 T HN 0.461 nan 8.240 nan 0.000 0.467 41 A N 1.945 124.765 122.820 -0.001 0.000 1.855 41 A HA -0.008 4.312 4.320 -0.000 0.000 0.215 41 A C 2.667 180.242 177.584 -0.016 0.000 1.191 41 A CA 2.117 54.148 52.037 -0.010 0.000 0.613 41 A CB -1.533 17.463 19.000 -0.007 0.000 0.829 41 A HN 0.545 nan 8.150 nan 0.000 0.442 42 T N 0.120 114.657 114.554 -0.028 0.000 2.699 42 T HA -0.156 4.194 4.350 -0.000 0.000 0.268 42 T C 1.970 176.655 174.700 -0.024 0.000 1.036 42 T CA 2.028 64.109 62.100 -0.032 0.000 1.147 42 T CB -0.691 68.147 68.868 -0.051 0.000 0.862 42 T HN 0.566 nan 8.240 nan 0.000 0.446 43 T N 2.284 116.824 114.554 -0.024 0.000 2.708 43 T HA -0.144 4.206 4.350 -0.000 0.000 0.266 43 T C 2.514 177.213 174.700 -0.001 0.000 1.037 43 T CA 1.926 64.018 62.100 -0.014 0.000 1.146 43 T CB -0.829 68.031 68.868 -0.013 0.000 0.865 43 T HN 0.707 nan 8.240 nan 0.000 0.435 44 T N 0.970 115.523 114.554 -0.002 0.000 2.788 44 T HA -0.058 4.292 4.350 -0.000 0.000 0.268 44 T C 2.071 176.780 174.700 0.014 0.000 1.044 44 T CA 0.875 62.977 62.100 0.003 0.000 1.139 44 T CB -0.958 67.907 68.868 -0.004 0.000 0.867 44 T HN 0.180 nan 8.240 nan 0.000 0.454 45 V N 2.117 122.038 119.914 0.012 0.000 2.332 45 V HA -0.065 4.055 4.120 -0.000 0.000 0.248 45 V C 3.048 179.171 176.094 0.049 0.000 1.055 45 V CA 1.965 64.281 62.300 0.026 0.000 1.038 45 V CB -1.493 30.336 31.823 0.011 0.000 0.651 45 V HN 0.686 nan 8.190 nan 0.000 0.450 46 G N -0.406 108.410 108.800 0.026 0.000 2.433 46 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.216 46 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.216 46 G C 1.684 176.633 174.900 0.083 0.000 1.186 46 G CA 1.214 46.332 45.100 0.031 0.000 0.779 46 G HN 0.376 nan 8.290 nan 0.000 0.543 47 V N 1.632 121.579 119.914 0.054 0.000 2.407 47 V HA -0.131 3.989 4.120 -0.000 0.000 0.248 47 V C 3.324 179.456 176.094 0.063 0.000 1.055 47 V CA 1.939 64.271 62.300 0.053 0.000 1.049 47 V CB -0.845 30.992 31.823 0.024 0.000 0.662 47 V HN 0.497 nan 8.190 nan 0.000 0.455 48 A N -0.561 122.295 122.820 0.061 0.000 1.865 48 A HA -0.313 4.007 4.320 -0.000 0.000 0.217 48 A C 2.162 179.786 177.584 0.067 0.000 1.191 48 A CA 2.306 54.372 52.037 0.048 0.000 0.623 48 A CB -0.924 18.102 19.000 0.043 0.000 0.826 48 A HN 0.657 nan 8.150 nan 0.000 0.444 49 Y N 0.576 120.872 120.300 -0.007 0.000 2.081 49 Y HA -0.224 4.326 4.550 -0.000 0.000 0.280 49 Y C 2.649 178.549 175.900 0.000 0.000 1.163 49 Y CA 2.050 60.149 58.100 -0.003 0.000 1.135 49 Y CB -0.469 37.989 38.460 -0.002 0.000 0.970 49 Y HN 0.320 nan 8.280 nan 0.000 0.498 50 A N 0.443 123.388 122.820 0.207 0.000 1.873 50 A HA -0.073 4.247 4.320 -0.000 0.000 0.215 50 A C 2.411 179.992 177.584 -0.005 0.000 1.186 50 A CA 1.759 53.862 52.037 0.111 0.000 0.616 50 A CB -1.560 17.528 19.000 0.146 0.000 0.823 50 A HN 0.654 nan 8.150 nan 0.000 0.442 51 A N -0.297 122.521 122.820 -0.003 0.000 1.883 51 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 51 A C 2.136 179.685 177.584 -0.058 0.000 1.186 51 A CA 1.969 53.987 52.037 -0.032 0.000 0.624 51 A CB -0.511 18.474 19.000 -0.025 0.000 0.822 51 A HN 0.512 nan 8.150 nan 0.000 0.444 52 K N -0.369 119.984 120.400 -0.079 0.000 1.987 52 K HA -0.234 4.086 4.320 -0.000 0.000 0.216 52 K C 1.948 178.483 176.600 -0.109 0.000 1.051 52 K CA 2.085 58.312 56.287 -0.101 0.000 0.942 52 K CB -0.439 31.972 32.500 -0.148 0.000 0.722 52 K HN 0.673 nan 8.250 nan 0.000 0.444 53 N N -0.097 118.497 118.700 -0.178 0.000 2.060 53 N HA -0.202 4.538 4.740 -0.000 0.000 0.195 53 N C 1.800 177.295 175.510 -0.024 0.000 1.028 53 N CA 1.786 54.751 53.050 -0.142 0.000 0.861 53 N CB -0.177 38.175 38.487 -0.226 0.000 1.029 53 N HN 0.007 nan 8.380 nan 0.000 0.428 54 V N 0.337 120.254 119.914 0.006 0.000 2.358 54 V HA -0.149 3.970 4.120 -0.000 0.000 0.246 54 V C 2.265 178.433 176.094 0.123 0.000 1.047 54 V CA 1.274 63.632 62.300 0.096 0.000 1.035 54 V CB -0.776 31.069 31.823 0.036 0.000 0.658 54 V HN 0.131 nan 8.190 nan 0.000 0.452 55 V N 0.700 120.616 119.914 0.002 0.000 2.261 55 V HA -0.242 3.878 4.120 -0.000 0.000 0.246 55 V C 2.717 178.850 176.094 0.064 0.000 1.047 55 V CA 2.453 64.749 62.300 -0.008 0.000 1.015 55 V CB -0.775 31.018 31.823 -0.050 0.000 0.642 55 V HN 0.588 nan 8.190 nan 0.000 0.446 56 S N -0.426 115.290 115.700 0.028 0.000 2.365 56 S HA -0.331 4.139 4.470 -0.000 0.000 0.225 56 S C 1.962 176.594 174.600 0.054 0.000 1.039 56 S CA 1.911 60.123 58.200 0.021 0.000 1.033 56 S CB -0.423 62.765 63.200 -0.021 0.000 0.887 56 S HN 0.677 nan 8.310 nan 0.000 0.447 57 Q N -0.205 119.644 119.800 0.082 0.000 2.096 57 Q HA -0.090 4.250 4.340 -0.000 0.000 0.204 57 Q C 1.861 177.904 176.000 0.072 0.000 0.982 57 Q CA 1.467 57.309 55.803 0.065 0.000 0.850 57 Q CB -0.340 28.433 28.738 0.058 0.000 0.901 57 Q HN 0.481 nan 8.270 nan 0.000 0.422 58 F N -0.309 119.625 119.950 -0.027 0.000 2.234 58 F HA -0.165 4.362 4.527 -0.000 0.000 0.299 58 F C 2.181 177.967 175.800 -0.023 0.000 1.087 58 F CA 0.650 58.636 58.000 -0.023 0.000 1.340 58 F CB -0.327 38.660 39.000 -0.020 0.000 1.031 58 F HN -0.121 nan 8.300 nan 0.000 0.500 59 V N -1.288 118.723 119.914 0.163 0.000 2.307 59 V HA -0.257 3.863 4.120 -0.000 0.000 0.245 59 V C 2.322 178.434 176.094 0.031 0.000 1.045 59 V CA 2.083 64.429 62.300 0.076 0.000 1.024 59 V CB -0.877 30.974 31.823 0.046 0.000 0.651 59 V HN 0.241 nan 8.190 nan 0.000 0.449 60 S N 0.745 116.455 115.700 0.017 0.000 2.419 60 S HA -0.175 4.295 4.470 -0.000 0.000 0.235 60 S C 2.103 176.685 174.600 -0.030 0.000 1.019 60 S CA 1.531 59.724 58.200 -0.012 0.000 0.982 60 S CB -0.392 62.797 63.200 -0.018 0.000 0.789 60 S HN 0.827 nan 8.310 nan 0.000 0.490 61 S N 1.100 116.772 115.700 -0.046 0.000 2.537 61 S HA 0.058 4.528 4.470 -0.000 0.000 0.240 61 S C 1.197 175.767 174.600 -0.051 0.000 0.981 61 S CA 0.600 58.754 58.200 -0.077 0.000 0.948 61 S CB -0.479 62.630 63.200 -0.152 0.000 0.759 61 S HN 0.499 nan 8.310 nan 0.000 0.531 62 M N 1.104 120.688 119.600 -0.027 0.000 2.475 62 M HA 0.294 4.774 4.480 -0.000 0.000 0.261 62 M C 0.649 176.935 176.300 -0.023 0.000 1.177 62 M CA -0.210 55.078 55.300 -0.020 0.000 0.979 62 M CB 0.184 32.781 32.600 -0.004 0.000 1.482 62 M HN 0.284 nan 8.290 nan 0.000 0.484 63 S N 0.531 116.215 115.700 -0.028 0.000 3.037 63 S HA 0.455 4.925 4.470 -0.000 0.000 0.173 63 S C 1.101 175.681 174.600 -0.034 0.000 0.681 63 S CA -0.055 58.127 58.200 -0.029 0.000 0.807 63 S CB -0.159 63.025 63.200 -0.027 0.000 0.789 63 S HN 0.463 nan 8.310 nan 0.000 0.637 64 A N 0.900 123.699 122.820 -0.035 0.000 2.372 64 A HA 0.773 5.093 4.320 -0.000 0.000 0.271 64 A C 0.703 178.264 177.584 -0.038 0.000 1.470 64 A CA 0.225 52.239 52.037 -0.037 0.000 0.827 64 A CB -0.137 18.842 19.000 -0.036 0.000 1.405 64 A HN 0.515 nan 8.150 nan 0.000 0.536 65 S N -4.276 111.402 115.700 -0.037 0.000 3.832 65 S HA 0.250 4.720 4.470 -0.000 0.000 0.270 65 S C 0.346 174.926 174.600 -0.034 0.000 1.177 65 S CA 0.152 58.331 58.200 -0.036 0.000 1.797 65 S CB -0.861 62.319 63.200 -0.035 0.000 1.476 65 S HN 1.896 nan 8.310 nan 0.000 0.268 66 A N 0.797 123.597 122.820 -0.032 0.000 2.476 66 A HA 0.450 4.770 4.320 -0.000 0.000 0.263 66 A C -0.612 176.951 177.584 -0.035 0.000 1.342 66 A CA 0.262 52.280 52.037 -0.031 0.000 0.926 66 A CB -0.475 18.509 19.000 -0.027 0.000 1.019 66 A HN 0.398 nan 8.150 nan 0.000 0.515 67 D N -0.252 120.125 120.400 -0.039 0.000 2.943 67 D HA 0.333 4.973 4.640 -0.000 0.000 0.347 67 D C 0.562 176.832 176.300 -0.051 0.000 1.305 67 D CA 0.104 54.076 54.000 -0.046 0.000 0.870 67 D CB 1.019 41.792 40.800 -0.045 0.000 1.081 67 D HN 0.057 nan 8.370 nan 0.000 0.492 68 V N 0.172 120.056 119.914 -0.049 0.000 3.502 68 V HA 0.057 4.177 4.120 -0.000 0.000 0.288 68 V C 2.132 178.191 176.094 -0.059 0.000 1.461 68 V CA -0.005 62.264 62.300 -0.051 0.000 1.029 68 V CB 0.123 31.922 31.823 -0.041 0.000 0.843 68 V HN 0.324 nan 8.190 nan 0.000 0.438 69 L N 1.390 122.578 121.223 -0.059 0.000 2.321 69 L HA -0.400 3.940 4.340 -0.000 0.000 0.251 69 L C 2.064 178.886 176.870 -0.080 0.000 1.099 69 L CA 2.567 57.368 54.840 -0.064 0.000 0.828 69 L CB -0.812 41.206 42.059 -0.068 0.000 0.962 69 L HN 0.458 nan 8.230 nan 0.000 0.426 70 A N -2.153 120.596 122.820 -0.119 0.000 2.799 70 A HA -0.321 3.999 4.320 -0.000 0.000 0.274 70 A C 1.371 178.882 177.584 -0.121 0.000 1.393 70 A CA 1.606 53.543 52.037 -0.166 0.000 0.909 70 A CB -1.365 17.538 19.000 -0.161 0.000 1.012 70 A HN 0.560 nan 8.150 nan 0.000 0.653 71 M N -0.577 118.980 119.600 -0.072 0.000 2.334 71 M HA -0.110 4.370 4.480 -0.000 0.000 0.265 71 M C 1.934 178.249 176.300 0.026 0.000 1.085 71 M CA 2.729 58.018 55.300 -0.019 0.000 1.093 71 M CB -1.221 31.374 32.600 -0.009 0.000 1.237 71 M HN 1.167 nan 8.290 nan 0.000 0.457 72 S N 0.275 116.001 115.700 0.044 0.000 4.159 72 S HA -0.349 4.121 4.470 -0.000 0.000 0.538 72 S C 0.706 175.434 174.600 0.213 0.000 1.759 72 S CA 2.384 60.677 58.200 0.156 0.000 4.135 72 S CB -1.247 62.065 63.200 0.186 0.000 0.922 72 S HN 0.598 nan 8.310 nan 0.000 0.455 73 K N 0.999 121.635 120.400 0.393 0.000 2.960 73 K HA -0.182 4.138 4.320 -0.000 0.000 0.259 73 K C 0.228 176.830 176.600 0.002 0.000 1.025 73 K CA 0.778 57.191 56.287 0.209 0.000 0.756 73 K CB -1.786 30.778 32.500 0.108 0.000 1.221 73 K HN 0.665 nan 8.250 nan 0.000 0.483 74 I N 1.945 122.500 120.570 -0.024 0.000 2.989 74 I HA -0.187 3.983 4.170 -0.000 0.000 0.311 74 I C 0.527 176.480 176.117 -0.273 0.000 1.221 74 I CA 1.008 62.215 61.300 -0.154 0.000 1.449 74 I CB 0.259 38.152 38.000 -0.178 0.000 1.325 74 I HN 0.110 nan 8.210 nan 0.000 0.557 75 E N 8.220 128.287 120.200 -0.222 0.000 2.146 75 E HA 0.395 4.745 4.350 -0.000 0.000 0.282 75 E C -0.817 175.604 176.600 -0.300 0.000 0.989 75 E CA -0.499 55.758 56.400 -0.239 0.000 0.799 75 E CB 1.597 31.208 29.700 -0.149 0.000 1.088 75 E HN 0.487 nan 8.360 nan 0.000 0.397 76 I N 3.110 123.449 120.570 -0.385 0.000 2.354 76 I HA 0.158 4.328 4.170 -0.000 0.000 0.292 76 I C 0.228 176.186 176.117 -0.266 0.000 0.989 76 I CA -0.630 60.412 61.300 -0.430 0.000 1.188 76 I CB 1.304 38.893 38.000 -0.685 0.000 1.342 76 I HN 0.231 nan 8.210 nan 0.000 0.457 77 K N 6.399 126.715 120.400 -0.140 0.000 2.338 77 K HA 0.234 4.554 4.320 -0.000 0.000 0.290 77 K C 0.785 177.349 176.600 -0.060 0.000 1.069 77 K CA -0.215 56.028 56.287 -0.073 0.000 0.941 77 K CB 0.613 33.109 32.500 -0.005 0.000 1.023 77 K HN 0.664 nan 8.250 nan 0.000 0.477 78 L N 2.655 123.795 121.223 -0.138 0.000 2.131 78 L HA -0.194 4.146 4.340 -0.000 0.000 0.210 78 L C 2.101 179.055 176.870 0.140 0.000 1.092 78 L CA 1.271 56.002 54.840 -0.182 0.000 0.759 78 L CB -0.373 41.457 42.059 -0.381 0.000 0.903 78 L HN 0.676 nan 8.230 nan 0.000 0.435 79 S N -1.800 113.975 115.700 0.125 0.000 2.555 79 S HA -0.096 4.374 4.470 -0.000 0.000 0.230 79 S C 1.199 175.903 174.600 0.173 0.000 0.978 79 S CA 0.652 58.956 58.200 0.173 0.000 0.934 79 S CB -0.278 62.992 63.200 0.115 0.000 0.766 79 S HN 0.368 nan 8.310 nan 0.000 0.533 80 D N 1.457 121.956 120.400 0.166 0.000 2.333 80 D HA 0.226 4.866 4.640 -0.000 0.000 0.208 80 D C 0.206 176.621 176.300 0.192 0.000 0.984 80 D CA 0.427 54.520 54.000 0.155 0.000 0.873 80 D CB 0.086 40.973 40.800 0.145 0.000 0.935 80 D HN 0.498 nan 8.370 nan 0.000 0.521 81 I N 3.178 123.924 120.570 0.294 0.000 2.371 81 I HA 0.221 4.391 4.170 -0.000 0.000 0.282 81 I C -2.234 174.135 176.117 0.419 0.000 1.031 81 I CA -1.957 59.550 61.300 0.344 0.000 1.180 81 I CB 1.785 40.072 38.000 0.479 0.000 1.336 81 I HN -0.289 nan 8.210 nan 0.000 0.467 82 P HA 0.106 nan 4.420 nan 0.000 0.275 82 P C -0.413 176.803 177.300 -0.141 0.000 1.266 82 P CA -0.409 62.741 63.100 0.084 0.000 0.793 82 P CB 0.667 32.377 31.700 0.016 0.000 1.074 83 E N -0.312 119.609 120.200 -0.465 0.000 2.417 83 E HA 0.217 4.567 4.350 -0.000 0.000 0.261 83 E C 1.034 177.469 176.600 -0.273 0.000 1.000 83 E CA 0.933 56.968 56.400 -0.609 0.000 0.919 83 E CB -0.472 28.905 29.700 -0.538 0.000 0.955 83 E HN 0.819 nan 8.360 nan 0.000 0.455 84 G N 3.522 112.193 108.800 -0.215 0.000 2.175 84 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.244 84 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.244 84 G C 0.235 175.086 174.900 -0.083 0.000 0.982 84 G CA 0.157 45.180 45.100 -0.128 0.000 0.641 84 G HN 0.450 nan 8.290 nan 0.000 0.527 85 K N 0.368 120.740 120.400 -0.047 0.000 2.159 85 K HA 0.484 4.804 4.320 -0.000 0.000 0.266 85 K C -0.660 175.953 176.600 0.022 0.000 0.975 85 K CA -0.717 55.562 56.287 -0.014 0.000 0.865 85 K CB 0.667 33.173 32.500 0.011 0.000 1.087 85 K HN 0.127 nan 8.250 nan 0.000 0.446 86 N N 3.978 122.665 118.700 -0.021 0.000 2.501 86 N HA 0.175 4.915 4.740 -0.000 0.000 0.245 86 N C -1.173 174.316 175.510 -0.035 0.000 0.974 86 N CA -0.537 52.501 53.050 -0.021 0.000 0.941 86 N CB 0.623 39.034 38.487 -0.127 0.000 1.122 86 N HN 0.416 nan 8.380 nan 0.000 0.507 87 M N 4.173 123.805 119.600 0.053 0.000 2.113 87 M HA 0.568 5.048 4.480 -0.000 0.000 0.352 87 M C -0.917 175.377 176.300 -0.010 0.000 1.170 87 M CA -0.507 54.775 55.300 -0.029 0.000 1.053 87 M CB 1.002 33.603 32.600 0.001 0.000 1.601 87 M HN 0.548 nan 8.290 nan 0.000 0.459 88 A N 5.048 127.816 122.820 -0.087 0.000 2.301 88 A HA 0.806 5.126 4.320 -0.000 0.000 0.312 88 A C -1.288 176.196 177.584 -0.165 0.000 1.182 88 A CA -0.383 51.733 52.037 0.131 0.000 0.826 88 A CB 0.249 19.422 19.000 0.289 0.000 1.134 88 A HN 0.799 nan 8.150 nan 0.000 0.501 89 F N 0.175 120.216 119.950 0.153 0.000 2.631 89 F HA 0.543 5.070 4.527 -0.000 0.000 0.328 89 F C 0.443 176.307 175.800 0.106 0.000 1.067 89 F CA -0.686 57.371 58.000 0.096 0.000 0.969 89 F CB 2.065 41.096 39.000 0.051 0.000 1.332 89 F HN 0.499 nan 8.300 nan 0.000 0.490 90 K N 1.275 121.861 120.400 0.311 0.000 2.281 90 K HA 0.248 4.568 4.320 -0.000 0.000 0.272 90 K C -1.936 174.830 176.600 0.276 0.000 1.048 90 K CA -0.364 56.052 56.287 0.216 0.000 0.898 90 K CB 0.685 33.267 32.500 0.137 0.000 1.128 90 K HN 0.623 nan 8.250 nan 0.000 0.460 91 W N 5.687 127.000 121.300 0.022 0.000 2.554 91 W HA 0.317 4.977 4.660 -0.000 0.000 0.324 91 W C -0.556 175.945 176.519 -0.030 0.000 1.018 91 W CA -0.789 56.548 57.345 -0.013 0.000 1.243 91 W CB 0.727 30.166 29.460 -0.034 0.000 1.345 91 W HN 0.760 nan 8.180 nan 0.000 0.441 92 R N 4.387 124.645 120.500 -0.405 0.000 3.333 92 R HA -0.198 4.142 4.340 -0.000 0.000 0.256 92 R C 1.154 177.303 176.300 -0.251 0.000 1.010 92 R CA 1.234 57.062 56.100 -0.455 0.000 0.680 92 R CB -1.652 28.157 30.300 -0.819 0.000 1.102 92 R HN 1.356 nan 8.270 nan 0.000 0.440 93 G N -0.992 107.734 108.800 -0.124 0.000 2.189 93 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.267 93 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.267 93 G C 0.025 174.890 174.900 -0.058 0.000 0.975 93 G CA 0.973 46.029 45.100 -0.074 0.000 0.644 93 G HN 0.266 nan 8.290 nan 0.000 0.537 94 K N 0.147 120.512 120.400 -0.059 0.000 2.328 94 K HA 0.560 4.880 4.320 -0.000 0.000 0.246 94 K C -2.828 173.783 176.600 0.018 0.000 0.955 94 K CA -2.309 53.954 56.287 -0.041 0.000 0.817 94 K CB 2.004 34.456 32.500 -0.079 0.000 1.208 94 K HN -0.080 nan 8.250 nan 0.000 0.432 95 P HA 0.143 nan 4.420 nan 0.000 0.271 95 P C -0.791 176.432 177.300 -0.128 0.000 1.220 95 P CA -0.430 62.644 63.100 -0.044 0.000 0.768 95 P CB 0.452 32.082 31.700 -0.116 0.000 0.848 96 L N 5.220 126.469 121.223 0.043 0.000 2.325 96 L HA 0.550 4.890 4.340 -0.000 0.000 0.281 96 L C -1.394 175.602 176.870 0.209 0.000 1.004 96 L CA -0.438 54.431 54.840 0.048 0.000 0.823 96 L CB 0.278 42.415 42.059 0.130 0.000 1.236 96 L HN 0.070 nan 8.230 nan 0.000 0.415 97 F N 5.029 125.016 119.950 0.063 0.000 2.404 97 F HA 0.560 5.087 4.527 -0.000 0.000 0.345 97 F C 0.116 175.972 175.800 0.094 0.000 1.110 97 F CA -1.003 57.053 58.000 0.093 0.000 1.130 97 F CB 1.645 40.674 39.000 0.048 0.000 1.129 97 F HN 0.098 nan 8.300 nan 0.000 0.500 98 V N 4.814 124.951 119.914 0.371 0.000 2.409 98 V HA 0.457 4.577 4.120 -0.000 0.000 0.290 98 V C -0.258 176.068 176.094 0.386 0.000 1.017 98 V CA -0.876 61.590 62.300 0.277 0.000 0.841 98 V CB 1.658 33.587 31.823 0.177 0.000 1.003 98 V HN 0.703 nan 8.190 nan 0.000 0.426 99 R N 2.774 123.514 120.500 0.401 0.000 2.494 99 R HA 0.480 4.820 4.340 -0.000 0.000 0.305 99 R C -0.744 175.689 176.300 0.221 0.000 0.959 99 R CA -0.684 55.605 56.100 0.314 0.000 0.864 99 R CB 1.220 31.653 30.300 0.222 0.000 1.159 99 R HN 0.880 nan 8.270 nan 0.000 0.446 100 H N 4.335 123.330 119.070 -0.126 0.000 2.782 100 H HA 0.243 4.799 4.556 -0.000 0.000 0.285 100 H C -0.393 174.708 175.328 -0.379 0.000 1.093 100 H CA -0.544 55.092 56.048 -0.687 0.000 1.410 100 H CB 0.530 29.922 29.762 -0.618 0.000 1.439 100 H HN 0.338 nan 8.280 nan 0.000 0.469 101 R N 2.881 123.292 120.500 -0.149 0.000 2.428 101 R HA 0.175 4.515 4.340 -0.000 0.000 0.294 101 R C 0.184 176.403 176.300 -0.136 0.000 1.000 101 R CA -0.646 55.391 56.100 -0.106 0.000 0.960 101 R CB 1.348 31.618 30.300 -0.051 0.000 1.076 101 R HN 0.630 nan 8.270 nan 0.000 0.475 102 T N -1.556 112.919 114.554 -0.133 0.000 2.816 102 T HA 0.096 4.446 4.350 -0.000 0.000 0.282 102 T C 1.235 175.886 174.700 -0.081 0.000 0.993 102 T CA -0.856 61.164 62.100 -0.133 0.000 0.994 102 T CB 1.295 70.089 68.868 -0.123 0.000 1.025 102 T HN 0.602 nan 8.240 nan 0.000 0.529 103 K N 0.476 120.835 120.400 -0.069 0.000 2.074 103 K HA -0.215 4.104 4.320 -0.000 0.000 0.209 103 K C 2.245 178.828 176.600 -0.029 0.000 1.048 103 K CA 1.667 57.930 56.287 -0.041 0.000 0.926 103 K CB -0.232 32.247 32.500 -0.035 0.000 0.713 103 K HN 0.688 nan 8.250 nan 0.000 0.444 104 K N 0.707 121.086 120.400 -0.034 0.000 2.103 104 K HA -0.182 4.138 4.320 -0.000 0.000 0.207 104 K C 1.714 178.304 176.600 -0.016 0.000 1.048 104 K CA 1.862 58.134 56.287 -0.024 0.000 0.930 104 K CB 0.050 32.531 32.500 -0.031 0.000 0.716 104 K HN 0.277 nan 8.250 nan 0.000 0.444 105 E N 0.250 120.436 120.200 -0.023 0.000 2.152 105 E HA -0.117 4.233 4.350 -0.000 0.000 0.192 105 E C 1.995 178.598 176.600 0.004 0.000 0.983 105 E CA 0.942 57.335 56.400 -0.011 0.000 0.818 105 E CB 0.005 29.691 29.700 -0.024 0.000 0.758 105 E HN 0.354 nan 8.360 nan 0.000 0.467 106 I N 1.599 122.170 120.570 0.001 0.000 2.226 106 I HA -0.251 3.919 4.170 -0.000 0.000 0.245 106 I C 1.671 177.800 176.117 0.020 0.000 1.100 106 I CA 1.002 62.311 61.300 0.016 0.000 1.374 106 I CB -0.222 37.786 38.000 0.013 0.000 1.057 106 I HN 0.001 nan 8.210 nan 0.000 0.413 107 D N 0.318 120.727 120.400 0.014 0.000 2.144 107 D HA -0.213 4.427 4.640 -0.000 0.000 0.200 107 D C 2.096 178.407 176.300 0.019 0.000 0.978 107 D CA 1.018 55.029 54.000 0.019 0.000 0.833 107 D CB -0.230 40.578 40.800 0.012 0.000 0.961 107 D HN 0.391 nan 8.370 nan 0.000 0.470 108 Q N 0.153 119.964 119.800 0.018 0.000 2.119 108 Q HA -0.127 4.213 4.340 -0.000 0.000 0.201 108 Q C 1.512 177.527 176.000 0.025 0.000 0.972 108 Q CA 0.944 56.763 55.803 0.027 0.000 0.847 108 Q CB 0.302 29.060 28.738 0.033 0.000 0.903 108 Q HN 0.068 nan 8.270 nan 0.000 0.433 109 E N -0.191 120.016 120.200 0.012 0.000 2.216 109 E HA -0.065 4.285 4.350 -0.000 0.000 0.192 109 E C 1.615 178.160 176.600 -0.093 0.000 0.988 109 E CA 0.935 57.324 56.400 -0.019 0.000 0.834 109 E CB -0.048 29.650 29.700 -0.005 0.000 0.772 109 E HN 0.427 nan 8.360 nan 0.000 0.479 110 A N 0.887 123.672 122.820 -0.059 0.000 2.067 110 A HA 0.151 4.471 4.320 -0.000 0.000 0.217 110 A C 2.145 179.728 177.584 -0.002 0.000 1.156 110 A CA 1.183 53.185 52.037 -0.059 0.000 0.683 110 A CB -0.077 18.963 19.000 0.066 0.000 0.808 110 A HN 0.184 nan 8.150 nan 0.000 0.455 111 A N -0.613 122.211 122.820 0.007 0.000 2.251 111 A HA 0.435 4.755 4.320 -0.000 0.000 0.209 111 A C 0.687 178.284 177.584 0.021 0.000 1.187 111 A CA 0.011 52.064 52.037 0.026 0.000 0.823 111 A CB -0.278 18.740 19.000 0.030 0.000 0.846 111 A HN 0.186 nan 8.150 nan 0.000 0.486 112 V N 2.008 121.919 119.914 -0.005 0.000 2.521 112 V HA 0.013 4.133 4.120 -0.000 0.000 0.286 112 V C 0.654 176.749 176.094 0.002 0.000 1.034 112 V CA -0.269 62.030 62.300 -0.001 0.000 1.045 112 V CB 0.852 32.659 31.823 -0.028 0.000 0.974 112 V HN 0.433 nan 8.190 nan 0.000 0.480 113 E N 4.461 124.672 120.200 0.018 0.000 2.059 113 E HA 0.017 4.367 4.350 -0.000 0.000 0.262 113 E C 1.044 177.653 176.600 0.015 0.000 1.230 113 E CA 0.080 56.494 56.400 0.023 0.000 0.951 113 E CB 0.898 30.613 29.700 0.025 0.000 1.038 113 E HN 0.577 nan 8.360 nan 0.000 0.425 114 V N 3.530 123.461 119.914 0.027 0.000 2.324 114 V HA -0.357 3.763 4.120 -0.000 0.000 0.250 114 V C 2.292 178.400 176.094 0.023 0.000 1.060 114 V CA 2.358 64.676 62.300 0.030 0.000 1.042 114 V CB -0.715 31.152 31.823 0.073 0.000 0.650 114 V HN 0.656 nan 8.190 nan 0.000 0.450 115 S N -0.749 114.966 115.700 0.026 0.000 2.507 115 S HA -0.167 4.303 4.470 -0.000 0.000 0.235 115 S C 1.658 176.264 174.600 0.010 0.000 0.988 115 S CA 0.822 59.033 58.200 0.019 0.000 0.944 115 S CB -0.261 62.951 63.200 0.021 0.000 0.762 115 S HN 0.637 nan 8.310 nan 0.000 0.526 116 Q N 0.371 120.174 119.800 0.005 0.000 2.408 116 Q HA 0.379 4.719 4.340 -0.000 0.000 0.205 116 Q C 0.395 176.386 176.000 -0.016 0.000 0.919 116 Q CA -0.008 55.793 55.803 -0.002 0.000 0.932 116 Q CB -0.117 28.621 28.738 0.001 0.000 1.058 116 Q HN 0.549 nan 8.270 nan 0.000 0.517 117 L N 1.036 122.248 121.223 -0.019 0.000 2.461 117 L HA 0.077 4.417 4.340 -0.000 0.000 0.272 117 L C 1.953 178.811 176.870 -0.019 0.000 1.197 117 L CA 0.080 54.902 54.840 -0.031 0.000 0.836 117 L CB 0.541 42.585 42.059 -0.024 0.000 1.105 117 L HN 0.015 nan 8.230 nan 0.000 0.477 118 R N 0.823 121.307 120.500 -0.026 0.000 2.075 118 R HA -0.109 4.231 4.340 -0.000 0.000 0.232 118 R C 0.054 176.356 176.300 0.003 0.000 1.126 118 R CA 1.298 57.390 56.100 -0.013 0.000 0.963 118 R CB 0.183 30.470 30.300 -0.021 0.000 0.858 118 R HN 0.647 nan 8.270 nan 0.000 0.435 119 D N 1.038 121.444 120.400 0.010 0.000 2.464 119 D HA 0.203 4.843 4.640 -0.000 0.000 0.243 119 D C -2.506 173.809 176.300 0.025 0.000 1.104 119 D CA -2.661 51.353 54.000 0.023 0.000 0.883 119 D CB 1.404 42.227 40.800 0.037 0.000 1.050 119 D HN 0.070 nan 8.370 nan 0.000 0.524 120 P HA 0.015 nan 4.420 nan 0.000 0.260 120 P C -0.679 176.648 177.300 0.044 0.000 1.207 120 P CA 0.270 63.388 63.100 0.030 0.000 0.780 120 P CB 0.407 32.124 31.700 0.029 0.000 0.789 121 Q N 1.353 121.185 119.800 0.052 0.000 2.327 121 Q HA 0.183 4.523 4.340 -0.000 0.000 0.265 121 Q C -0.767 175.287 176.000 0.090 0.000 0.993 121 Q CA -0.601 55.248 55.803 0.076 0.000 0.885 121 Q CB 2.108 30.887 28.738 0.068 0.000 1.379 121 Q HN 0.578 nan 8.270 nan 0.000 0.408 122 H N 1.538 120.631 119.070 0.037 0.000 2.615 122 H HA 0.004 4.560 4.556 -0.000 0.000 0.363 122 H C 0.339 175.699 175.328 0.054 0.000 1.148 122 H CA 0.879 56.952 56.048 0.041 0.000 1.401 122 H CB 1.539 31.322 29.762 0.035 0.000 1.461 122 H HN 0.862 nan 8.280 nan 0.000 0.588 123 D N 2.765 123.030 120.400 -0.225 0.000 2.144 123 D HA -0.147 4.493 4.640 -0.000 0.000 0.199 123 D C 1.986 178.382 176.300 0.160 0.000 0.984 123 D CA 1.055 55.041 54.000 -0.023 0.000 0.834 123 D CB 0.010 40.749 40.800 -0.101 0.000 0.955 123 D HN 0.565 nan 8.370 nan 0.000 0.465 124 L N 0.118 121.565 121.223 0.374 0.000 2.551 124 L HA 0.001 4.341 4.340 -0.000 0.000 0.228 124 L C 1.700 178.675 176.870 0.175 0.000 1.153 124 L CA 0.822 55.826 54.840 0.274 0.000 0.851 124 L CB -0.445 41.764 42.059 0.250 0.000 0.959 124 L HN 0.324 nan 8.230 nan 0.000 0.451 125 E N -0.662 119.642 120.200 0.175 0.000 2.501 125 E HA 0.026 4.376 4.350 -0.000 0.000 0.201 125 E C 1.460 178.118 176.600 0.097 0.000 1.016 125 E CA -0.235 56.228 56.400 0.106 0.000 0.920 125 E CB 0.376 30.132 29.700 0.093 0.000 1.023 125 E HN 0.400 nan 8.360 nan 0.000 0.474 126 R N 0.711 121.286 120.500 0.125 0.000 2.404 126 R HA 0.200 4.540 4.340 -0.000 0.000 0.237 126 R C 0.430 176.842 176.300 0.187 0.000 0.907 126 R CA 0.415 56.595 56.100 0.134 0.000 1.063 126 R CB 1.631 32.010 30.300 0.132 0.000 1.134 126 R HN 0.134 nan 8.270 nan 0.000 0.529 127 V N -2.977 117.052 119.914 0.191 0.000 3.078 127 V HA 0.431 4.551 4.120 -0.000 0.000 0.311 127 V C 0.219 176.440 176.094 0.212 0.000 1.138 127 V CA -1.065 61.403 62.300 0.279 0.000 1.007 127 V CB 2.814 34.807 31.823 0.283 0.000 1.045 127 V HN -0.141 nan 8.190 nan 0.000 0.432 128 K N 0.068 120.649 120.400 0.301 0.000 2.214 128 K HA 0.344 4.664 4.320 -0.000 0.000 0.201 128 K C 0.250 176.978 176.600 0.213 0.000 1.049 128 K CA 0.429 56.852 56.287 0.228 0.000 0.978 128 K CB 0.312 32.980 32.500 0.279 0.000 0.842 128 K HN 0.631 nan 8.250 nan 0.000 0.474 129 K N 1.053 121.619 120.400 0.276 0.000 2.274 129 K HA 0.189 4.509 4.320 -0.000 0.000 0.262 129 K C -2.291 174.416 176.600 0.178 0.000 0.961 129 K CA -1.935 54.422 56.287 0.117 0.000 0.833 129 K CB 1.869 34.324 32.500 -0.074 0.000 1.102 129 K HN -0.230 nan 8.250 nan 0.000 0.436 130 P HA -0.259 nan 4.420 nan 0.000 0.217 130 P C 0.731 178.067 177.300 0.059 0.000 1.148 130 P CA 1.279 64.435 63.100 0.094 0.000 0.834 130 P CB 0.259 31.995 31.700 0.060 0.000 0.783 131 E N -1.616 118.583 120.200 -0.002 0.000 2.476 131 E HA -0.089 4.261 4.350 -0.000 0.000 0.191 131 E C -0.533 175.836 176.600 -0.385 0.000 1.064 131 E CA 0.140 56.440 56.400 -0.167 0.000 0.866 131 E CB -0.434 29.137 29.700 -0.216 0.000 0.952 131 E HN 0.341 nan 8.360 nan 0.000 0.492 132 W N 0.494 121.855 121.300 0.102 0.000 2.647 132 W HA 0.411 5.071 4.660 -0.000 0.000 0.328 132 W C -1.123 175.500 176.519 0.173 0.000 1.018 132 W CA -0.928 56.495 57.345 0.131 0.000 1.245 132 W CB 1.881 31.466 29.460 0.208 0.000 1.356 132 W HN -0.235 nan 8.180 nan 0.000 0.443 133 V N 6.508 126.641 119.914 0.364 0.000 2.384 133 V HA 0.575 4.695 4.120 -0.000 0.000 0.287 133 V C -0.520 175.696 176.094 0.203 0.000 1.020 133 V CA -0.744 61.725 62.300 0.282 0.000 0.850 133 V CB 0.829 32.801 31.823 0.248 0.000 0.987 133 V HN 0.438 nan 8.190 nan 0.000 0.436 134 I N 7.932 128.532 120.570 0.050 0.000 2.362 134 I HA 0.521 4.691 4.170 -0.000 0.000 0.289 134 I C -0.644 175.467 176.117 -0.010 0.000 0.994 134 I CA -0.425 60.801 61.300 -0.123 0.000 1.158 134 I CB 1.546 39.128 38.000 -0.697 0.000 1.315 134 I HN 0.411 nan 8.210 nan 0.000 0.451 135 L N 5.753 126.987 121.223 0.019 0.000 2.359 135 L HA 0.591 4.931 4.340 -0.000 0.000 0.256 135 L C -0.775 176.019 176.870 -0.127 0.000 1.026 135 L CA -1.118 53.705 54.840 -0.028 0.000 0.828 135 L CB 2.324 44.351 42.059 -0.053 0.000 1.406 135 L HN 0.297 nan 8.230 nan 0.000 0.413 136 I N 1.194 121.670 120.570 -0.156 0.000 2.371 136 I HA 0.174 4.344 4.170 -0.000 0.000 0.290 136 I C 1.158 176.979 176.117 -0.493 0.000 1.028 136 I CA -0.050 61.128 61.300 -0.203 0.000 1.345 136 I CB 0.991 38.956 38.000 -0.059 0.000 1.407 136 I HN 0.754 nan 8.210 nan 0.000 0.501 137 G N 6.166 114.478 108.800 -0.812 0.000 3.392 137 G HA2 0.319 4.279 3.960 -0.000 0.000 0.247 137 G HA3 0.319 4.279 3.960 -0.000 0.000 0.247 137 G C -0.023 174.595 174.900 -0.471 0.000 1.161 137 G CA 0.026 44.427 45.100 -1.166 0.000 1.739 137 G HN 0.362 nan 8.290 nan 0.000 0.619 138 V N 0.387 120.107 119.914 -0.323 0.000 2.482 138 V HA 0.204 4.324 4.120 -0.000 0.000 0.295 138 V C 0.202 176.221 176.094 -0.125 0.000 1.026 138 V CA -1.419 60.781 62.300 -0.166 0.000 0.856 138 V CB 1.396 33.149 31.823 -0.116 0.000 1.001 138 V HN 0.343 nan 8.190 nan 0.000 0.424 139 C N 4.680 123.952 119.300 -0.046 0.000 2.637 139 C HA 0.235 4.695 4.460 -0.000 0.000 0.418 139 C C 2.190 177.239 174.990 0.099 0.000 1.319 139 C CA 0.675 59.733 59.018 0.066 0.000 1.949 139 C CB 0.566 28.412 27.740 0.176 0.000 2.639 139 C HN 1.083 nan 8.230 nan 0.000 0.594 140 T N 1.530 116.178 114.554 0.157 0.000 3.072 140 T HA -0.108 4.242 4.350 -0.000 0.000 0.266 140 T C 1.480 176.270 174.700 0.149 0.000 1.127 140 T CA 1.556 63.731 62.100 0.125 0.000 1.107 140 T CB -0.491 68.455 68.868 0.129 0.000 0.910 140 T HN 0.928 nan 8.240 nan 0.000 0.513 141 H N 1.453 120.566 119.070 0.072 0.000 2.320 141 H HA 0.227 4.783 4.556 -0.000 0.000 0.312 141 H C 0.974 176.307 175.328 0.009 0.000 1.051 141 H CA 1.026 57.092 56.048 0.029 0.000 1.339 141 H CB -0.004 29.778 29.762 0.033 0.000 1.437 141 H HN 0.297 nan 8.280 nan 0.000 0.538 142 L N 0.189 121.374 121.223 -0.064 0.000 3.202 142 L HA 0.284 4.624 4.340 -0.000 0.000 0.278 142 L C 0.933 177.800 176.870 -0.005 0.000 1.268 142 L CA 0.371 55.140 54.840 -0.118 0.000 1.034 142 L CB 1.290 43.251 42.059 -0.163 0.000 1.407 142 L HN 0.724 nan 8.230 nan 0.000 0.581 143 G N -0.152 108.659 108.800 0.019 0.000 2.153 143 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.252 143 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.252 143 G C 0.396 175.305 174.900 0.014 0.000 0.994 143 G CA 0.175 45.279 45.100 0.006 0.000 0.698 143 G HN 0.415 nan 8.290 nan 0.000 0.521 144 c N -0.921 117.708 118.600 0.047 0.000 2.560 144 c HA 0.584 5.154 4.570 -0.000 0.000 0.334 144 c C 1.278 175.383 174.090 0.026 0.000 1.404 144 c CA -0.384 55.970 56.329 0.041 0.000 2.410 144 c CB 1.217 43.761 42.510 0.056 0.000 2.268 144 c HN 0.435 nan 8.230 nan 0.000 0.673 145 V N 3.006 122.944 119.914 0.041 0.000 2.370 145 V HA 0.270 4.390 4.120 -0.000 0.000 0.279 145 V C -2.193 173.986 176.094 0.141 0.000 1.029 145 V CA -1.152 61.188 62.300 0.066 0.000 0.870 145 V CB 1.045 32.929 31.823 0.101 0.000 0.984 145 V HN 0.756 nan 8.190 nan 0.000 0.451 146 P HA 0.226 nan 4.420 nan 0.000 0.267 146 P C -0.312 177.182 177.300 0.323 0.000 1.205 146 P CA 0.061 63.301 63.100 0.234 0.000 0.765 146 P CB 0.429 32.196 31.700 0.112 0.000 0.828 147 I N 2.437 123.161 120.570 0.256 0.000 2.416 147 I HA 0.230 4.400 4.170 -0.000 0.000 0.288 147 I C 0.918 177.142 176.117 0.178 0.000 1.051 147 I CA -0.467 60.947 61.300 0.192 0.000 1.375 147 I CB 0.815 38.919 38.000 0.173 0.000 1.407 147 I HN 0.360 nan 8.210 nan 0.000 0.516 148 A N 6.125 128.969 122.820 0.040 0.000 2.498 148 A HA 0.107 4.427 4.320 -0.000 0.000 0.239 148 A C 0.817 178.349 177.584 -0.086 0.000 1.068 148 A CA -0.086 51.904 52.037 -0.079 0.000 0.766 148 A CB -0.119 18.773 19.000 -0.180 0.000 1.003 148 A HN 0.943 nan 8.150 nan 0.000 0.497 149 N N -1.323 117.275 118.700 -0.170 0.000 2.740 149 N HA -0.189 4.551 4.740 -0.000 0.000 0.248 149 N C -0.132 175.345 175.510 -0.056 0.000 1.062 149 N CA 1.123 54.102 53.050 -0.120 0.000 0.704 149 N CB -1.467 36.957 38.487 -0.106 0.000 0.968 149 N HN 1.327 nan 8.380 nan 0.000 0.547 150 A N -0.820 121.994 122.820 -0.011 0.000 2.556 150 A HA 0.948 5.268 4.320 -0.000 0.000 0.294 150 A C 0.610 178.216 177.584 0.037 0.000 1.091 150 A CA 0.218 52.252 52.037 -0.004 0.000 0.704 150 A CB 1.949 20.967 19.000 0.031 0.000 1.300 150 A HN 1.162 nan 8.150 nan 0.000 0.406 151 G N 0.185 108.942 108.800 -0.072 0.000 2.603 151 G HA2 0.082 4.042 3.960 -0.000 0.000 0.686 151 G HA3 0.082 4.042 3.960 -0.000 0.000 0.686 151 G C -0.325 174.663 174.900 0.148 0.000 1.286 151 G CA 0.194 45.328 45.100 0.055 0.000 0.871 151 G HN 0.686 nan 8.290 nan 0.000 0.568 152 D N -0.524 120.062 120.400 0.310 0.000 2.312 152 D HA 0.086 4.726 4.640 -0.000 0.000 0.211 152 D C 1.655 177.698 176.300 -0.429 0.000 0.964 152 D CA 1.196 55.097 54.000 -0.166 0.000 0.877 152 D CB -0.075 40.465 40.800 -0.434 0.000 0.924 152 D HN 0.296 nan 8.370 nan 0.000 0.515 153 F N -0.518 119.501 119.950 0.116 0.000 2.668 153 F HA 0.322 4.849 4.527 -0.000 0.000 0.301 153 F C 1.571 177.396 175.800 0.041 0.000 1.106 153 F CA -0.372 57.673 58.000 0.075 0.000 1.289 153 F CB 0.412 39.470 39.000 0.097 0.000 1.006 153 F HN -0.115 nan 8.300 nan 0.000 0.535 154 G N 0.967 109.828 108.800 0.101 0.000 2.341 154 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.292 154 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.292 154 G C 0.876 175.760 174.900 -0.026 0.000 1.021 154 G CA 0.428 45.539 45.100 0.019 0.000 0.905 154 G HN 0.705 nan 8.290 nan 0.000 0.508 155 G N -1.195 107.596 108.800 -0.013 0.000 2.465 155 G HA2 0.562 4.522 3.960 -0.000 0.000 0.178 155 G HA3 0.562 4.522 3.960 -0.000 0.000 0.178 155 G C -0.191 174.411 174.900 -0.498 0.000 1.591 155 G CA 0.040 44.989 45.100 -0.251 0.000 0.689 155 G HN 0.509 nan 8.290 nan 0.000 0.708 156 Y N -1.379 119.070 120.300 0.248 0.000 2.562 156 Y HA 0.668 5.218 4.550 -0.000 0.000 0.345 156 Y C -1.543 174.586 175.900 0.383 0.000 1.045 156 Y CA -1.141 57.116 58.100 0.262 0.000 1.028 156 Y CB 2.376 40.968 38.460 0.220 0.000 1.297 156 Y HN 0.364 nan 8.280 nan 0.000 0.463 157 Y N 1.178 121.662 120.300 0.306 0.000 2.386 157 Y HA 0.592 5.142 4.550 -0.000 0.000 0.334 157 Y C -1.466 174.533 175.900 0.166 0.000 1.002 157 Y CA -1.512 56.660 58.100 0.120 0.000 1.068 157 Y CB 1.377 39.783 38.460 -0.089 0.000 1.203 157 Y HN 0.847 nan 8.280 nan 0.000 0.443 158 C N 9.909 128.967 119.300 -0.403 0.000 2.239 158 C HA 0.379 4.839 4.460 -0.000 0.000 0.325 158 C C -1.059 173.501 174.990 -0.718 0.000 1.231 158 C CA -1.685 57.150 59.018 -0.305 0.000 1.652 158 C CB 0.550 28.316 27.740 0.042 0.000 2.284 158 C HN 0.781 nan 8.230 nan 0.000 0.499 159 P HA -0.029 nan 4.420 nan 0.000 0.226 159 P C 1.291 178.471 177.300 -0.201 0.000 1.153 159 P CA 1.107 64.016 63.100 -0.318 0.000 0.777 159 P CB -0.036 31.647 31.700 -0.029 0.000 0.794 160 c N -0.817 117.663 118.600 -0.200 0.000 2.432 160 c HA -0.065 4.505 4.570 -0.000 0.000 0.277 160 c C 1.820 175.495 174.090 -0.692 0.000 1.249 160 c CA 1.111 57.238 56.329 -0.337 0.000 1.725 160 c CB -2.163 40.243 42.510 -0.174 0.000 2.028 160 c HN 0.396 nan 8.230 nan 0.000 0.477 161 H N -1.538 117.537 119.070 0.009 0.000 3.007 161 H HA 0.386 4.942 4.556 -0.000 0.000 0.251 161 H C 1.117 176.438 175.328 -0.012 0.000 1.188 161 H CA 0.538 56.602 56.048 0.025 0.000 1.017 161 H CB -0.065 29.745 29.762 0.079 0.000 1.805 161 H HN 0.391 nan 8.280 nan 0.000 0.659 162 G N 1.090 109.884 108.800 -0.011 0.000 2.248 162 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.252 162 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.252 162 G C -0.253 174.708 174.900 0.103 0.000 1.085 162 G CA 0.150 45.294 45.100 0.074 0.000 0.845 162 G HN 0.282 nan 8.290 nan 0.000 0.494 163 S N 1.040 116.671 115.700 -0.114 0.000 2.439 163 S HA 0.413 4.883 4.470 -0.000 0.000 0.282 163 S C 0.249 174.762 174.600 -0.145 0.000 1.170 163 S CA -0.445 57.672 58.200 -0.138 0.000 1.054 163 S CB 0.375 63.459 63.200 -0.193 0.000 0.956 163 S HN 0.445 nan 8.310 nan 0.000 0.490 164 H N 2.930 121.928 119.070 -0.120 0.000 2.488 164 H HA 0.320 4.876 4.556 -0.000 0.000 0.322 164 H C -0.987 174.282 175.328 -0.097 0.000 1.078 164 H CA -0.205 55.911 56.048 0.113 0.000 1.260 164 H CB 0.821 30.762 29.762 0.300 0.000 1.425 164 H HN 0.528 nan 8.280 nan 0.000 0.471 165 Y N 1.186 121.692 120.300 0.343 0.000 2.549 165 Y HA 0.101 4.651 4.550 -0.000 0.000 0.339 165 Y C 0.483 176.556 175.900 0.289 0.000 1.053 165 Y CA -0.998 57.267 58.100 0.276 0.000 1.105 165 Y CB 1.281 39.947 38.460 0.344 0.000 1.258 165 Y HN 0.683 nan 8.280 nan 0.000 0.478 166 D N -0.021 120.596 120.400 0.361 0.000 2.539 166 D HA 0.429 5.069 4.640 -0.000 0.000 0.276 166 D C 0.692 177.140 176.300 0.247 0.000 1.206 166 D CA -0.500 53.660 54.000 0.266 0.000 1.081 166 D CB 0.485 41.374 40.800 0.148 0.000 1.142 166 D HN 0.529 nan 8.370 nan 0.000 0.595 167 A N -0.908 121.997 122.820 0.142 0.000 2.209 167 A HA 0.002 4.322 4.320 -0.000 0.000 0.212 167 A C 1.887 179.586 177.584 0.191 0.000 1.158 167 A CA 1.092 53.190 52.037 0.102 0.000 0.742 167 A CB -0.765 18.258 19.000 0.038 0.000 0.790 167 A HN 0.367 nan 8.150 nan 0.000 0.472 168 S N -2.096 113.723 115.700 0.199 0.000 2.511 168 S HA 0.377 4.847 4.470 -0.000 0.000 0.214 168 S C 1.282 176.014 174.600 0.220 0.000 0.997 168 S CA 1.115 59.425 58.200 0.184 0.000 0.908 168 S CB -0.030 63.237 63.200 0.111 0.000 0.803 168 S HN 1.621 nan 8.310 nan 0.000 0.504 169 G N 1.537 110.518 108.800 0.302 0.000 2.141 169 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.231 169 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.231 169 G C -0.028 175.032 174.900 0.267 0.000 0.984 169 G CA -0.319 44.926 45.100 0.242 0.000 0.660 169 G HN 0.482 nan 8.290 nan 0.000 0.525 170 R N -0.346 120.305 120.500 0.251 0.000 2.490 170 R HA 0.512 4.852 4.340 -0.000 0.000 0.280 170 R C 0.318 176.742 176.300 0.206 0.000 1.077 170 R CA -0.710 55.505 56.100 0.191 0.000 1.065 170 R CB 0.986 31.328 30.300 0.069 0.000 1.003 170 R HN 0.232 nan 8.270 nan 0.000 0.470 171 I N 2.795 123.441 120.570 0.127 0.000 2.471 171 I HA 0.004 4.174 4.170 -0.000 0.000 0.286 171 I C 0.685 176.700 176.117 -0.170 0.000 1.079 171 I CA 0.485 61.728 61.300 -0.095 0.000 1.398 171 I CB 0.540 38.486 38.000 -0.089 0.000 1.403 171 I HN 0.576 nan 8.210 nan 0.000 0.530 172 R N 5.494 125.836 120.500 -0.264 0.000 2.412 172 R HA 0.309 4.649 4.340 -0.000 0.000 0.212 172 R C 0.005 176.190 176.300 -0.191 0.000 0.878 172 R CA -0.024 55.856 56.100 -0.366 0.000 1.022 172 R CB 0.097 29.812 30.300 -0.975 0.000 1.265 172 R HN 0.529 nan 8.270 nan 0.000 0.620 173 K N -0.139 120.202 120.400 -0.099 0.000 2.527 173 K HA 0.460 4.780 4.320 -0.000 0.000 0.260 173 K C -0.818 175.773 176.600 -0.015 0.000 0.937 173 K CA 0.164 56.431 56.287 -0.033 0.000 0.826 173 K CB 2.189 34.659 32.500 -0.050 0.000 1.359 173 K HN 0.188 nan 8.250 nan 0.000 0.434 174 G N 2.612 111.398 108.800 -0.022 0.000 2.566 174 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.599 174 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.599 174 G C -2.362 172.463 174.900 -0.126 0.000 1.292 174 G CA -0.399 44.676 45.100 -0.042 0.000 0.922 174 G HN 0.468 nan 8.290 nan 0.000 0.514 175 P HA 0.416 nan 4.420 nan 0.000 0.255 175 P C 0.790 177.903 177.300 -0.312 0.000 1.248 175 P CA 1.049 63.953 63.100 -0.327 0.000 0.807 175 P CB 0.186 31.569 31.700 -0.530 0.000 1.150 176 A N 3.077 125.764 122.820 -0.221 0.000 2.522 176 A HA 0.224 4.544 4.320 -0.000 0.000 0.256 176 A C -0.837 176.759 177.584 0.020 0.000 1.086 176 A CA -0.858 51.172 52.037 -0.012 0.000 0.763 176 A CB -0.196 18.828 19.000 0.040 0.000 1.024 176 A HN 0.106 nan 8.150 nan 0.000 0.502 177 P HA -0.034 nan 4.420 nan 0.000 0.217 177 P C 0.203 177.536 177.300 0.054 0.000 1.151 177 P CA 1.091 64.224 63.100 0.054 0.000 0.828 177 P CB 0.158 31.898 31.700 0.067 0.000 0.788 178 L N -1.406 119.867 121.223 0.083 0.000 2.257 178 L HA 0.397 4.737 4.340 -0.000 0.000 0.257 178 L C 0.298 177.253 176.870 0.142 0.000 1.033 178 L CA -1.361 53.531 54.840 0.086 0.000 0.835 178 L CB 0.981 43.082 42.059 0.069 0.000 1.398 178 L HN -0.271 nan 8.230 nan 0.000 0.429 179 N N 0.848 119.623 118.700 0.125 0.000 2.503 179 N HA 0.346 5.086 4.740 -0.000 0.000 0.267 179 N C -0.582 174.989 175.510 0.102 0.000 1.214 179 N CA -0.398 52.748 53.050 0.161 0.000 0.959 179 N CB 0.631 39.187 38.487 0.115 0.000 1.142 179 N HN 0.372 nan 8.380 nan 0.000 0.455 180 L N 0.591 121.832 121.223 0.030 0.000 2.525 180 L HA -0.026 4.314 4.340 -0.000 0.000 0.278 180 L C 1.345 178.194 176.870 -0.035 0.000 1.218 180 L CA 0.309 55.086 54.840 -0.106 0.000 0.878 180 L CB 0.060 41.931 42.059 -0.312 0.000 1.127 180 L HN 0.465 nan 8.230 nan 0.000 0.492 181 E N 2.507 122.690 120.200 -0.029 0.000 2.417 181 E HA 0.092 4.442 4.350 -0.000 0.000 0.261 181 E C -1.004 175.616 176.600 0.033 0.000 1.000 181 E CA -0.519 55.890 56.400 0.014 0.000 0.919 181 E CB 0.926 30.640 29.700 0.022 0.000 0.955 181 E HN 0.315 nan 8.360 nan 0.000 0.455 182 V N 8.483 128.437 119.914 0.066 0.000 2.408 182 V HA 0.213 4.333 4.120 -0.000 0.000 0.267 182 V C -1.597 174.570 176.094 0.122 0.000 1.047 182 V CA -1.303 61.062 62.300 0.108 0.000 0.937 182 V CB 0.744 32.645 31.823 0.131 0.000 0.999 182 V HN 0.739 nan 8.190 nan 0.000 0.472 183 P HA 0.119 nan 4.420 nan 0.000 0.274 183 P C -0.156 177.229 177.300 0.142 0.000 1.237 183 P CA -0.297 62.888 63.100 0.142 0.000 0.793 183 P CB 0.874 32.564 31.700 -0.017 0.000 0.977 184 S N 1.376 117.138 115.700 0.104 0.000 2.465 184 S HA 0.320 4.790 4.470 -0.000 0.000 0.280 184 S C -0.596 174.014 174.600 0.016 0.000 1.232 184 S CA -0.219 57.998 58.200 0.029 0.000 1.066 184 S CB -1.362 61.867 63.200 0.048 0.000 0.929 184 S HN 0.425 nan 8.310 nan 0.000 0.494 185 Y N 1.853 122.062 120.300 -0.152 0.000 2.625 185 Y HA 0.800 5.350 4.550 -0.000 0.000 0.338 185 Y C -0.957 174.791 175.900 -0.253 0.000 1.123 185 Y CA -1.270 56.676 58.100 -0.257 0.000 1.046 185 Y CB 0.974 39.210 38.460 -0.374 0.000 1.299 185 Y HN 0.616 nan 8.280 nan 0.000 0.464 186 E N 1.150 121.254 120.200 -0.160 0.000 2.412 186 E HA 0.517 4.867 4.350 -0.000 0.000 0.279 186 E C -2.287 174.136 176.600 -0.295 0.000 0.984 186 E CA -0.955 55.330 56.400 -0.192 0.000 0.788 186 E CB 2.027 31.669 29.700 -0.098 0.000 1.277 186 E HN 0.478 nan 8.360 nan 0.000 0.455 187 F N 1.572 121.522 119.950 0.001 0.000 2.385 187 F HA 0.252 4.779 4.527 -0.000 0.000 0.360 187 F C 1.383 177.156 175.800 -0.045 0.000 1.122 187 F CA -0.401 57.575 58.000 -0.040 0.000 1.090 187 F CB 1.935 40.914 39.000 -0.035 0.000 1.150 187 F HN 0.648 nan 8.300 nan 0.000 0.472 188 T N -1.922 112.672 114.554 0.067 0.000 3.088 188 T HA 0.159 4.509 4.350 -0.000 0.000 0.259 188 T C 0.510 175.235 174.700 0.042 0.000 1.122 188 T CA 0.616 62.734 62.100 0.031 0.000 1.095 188 T CB -0.235 68.624 68.868 -0.015 0.000 0.930 188 T HN 0.534 nan 8.240 nan 0.000 0.508 189 S N 1.029 116.770 115.700 0.068 0.000 2.694 189 S HA 0.306 4.776 4.470 -0.000 0.000 0.273 189 S C -0.394 174.232 174.600 0.043 0.000 1.180 189 S CA -0.281 57.945 58.200 0.043 0.000 0.864 189 S CB 0.824 64.035 63.200 0.018 0.000 1.198 189 S HN 0.159 nan 8.310 nan 0.000 0.499 190 D N 0.657 121.066 120.400 0.015 0.000 2.312 190 D HA -0.058 4.582 4.640 -0.000 0.000 0.211 190 D C 0.870 177.175 176.300 0.009 0.000 0.964 190 D CA 1.436 55.436 54.000 0.000 0.000 0.877 190 D CB -0.394 40.411 40.800 0.009 0.000 0.924 190 D HN 0.716 nan 8.370 nan 0.000 0.515 191 D N -1.179 119.225 120.400 0.008 0.000 2.441 191 D HA -0.002 4.638 4.640 -0.000 0.000 0.210 191 D C 0.356 176.626 176.300 -0.049 0.000 1.102 191 D CA -0.174 53.823 54.000 -0.005 0.000 0.840 191 D CB 0.288 41.095 40.800 0.011 0.000 0.990 191 D HN 0.047 nan 8.370 nan 0.000 0.505 192 M N 1.317 120.896 119.600 -0.034 0.000 2.528 192 M HA 0.451 4.931 4.480 -0.000 0.000 0.321 192 M C -0.920 175.329 176.300 -0.084 0.000 1.153 192 M CA -1.113 54.140 55.300 -0.079 0.000 0.951 192 M CB 2.788 35.350 32.600 -0.063 0.000 1.705 192 M HN -0.179 nan 8.290 nan 0.000 0.451 193 V N 4.423 124.193 119.914 -0.240 0.000 2.623 193 V HA 0.541 4.661 4.120 -0.000 0.000 0.304 193 V C -1.221 174.643 176.094 -0.385 0.000 1.054 193 V CA -0.516 61.534 62.300 -0.416 0.000 0.882 193 V CB 2.019 33.406 31.823 -0.726 0.000 1.002 193 V HN 0.777 nan 8.190 nan 0.000 0.424 194 I N 7.386 127.764 120.570 -0.320 0.000 2.307 194 I HA 0.375 4.545 4.170 -0.000 0.000 0.289 194 I C -0.343 175.606 176.117 -0.280 0.000 1.021 194 I CA -0.674 60.470 61.300 -0.261 0.000 1.224 194 I CB 1.681 39.586 38.000 -0.159 0.000 1.376 194 I HN 0.282 nan 8.210 nan 0.000 0.470 195 V N 6.325 126.008 119.914 -0.384 0.000 2.383 195 V HA 0.809 4.929 4.120 -0.000 0.000 0.275 195 V C 0.663 176.538 176.094 -0.365 0.000 1.036 195 V CA -0.042 61.978 62.300 -0.466 0.000 0.889 195 V CB 0.502 31.834 31.823 -0.818 0.000 0.985 195 V HN 1.086 nan 8.190 nan 0.000 0.459 196 G N 0.000 108.719 108.800 -0.135 0.000 5.446 196 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 196 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 196 G CA 0.000 45.181 45.100 0.136 0.000 0.502 196 G HN 0.000 nan 8.290 nan 0.000 0.925