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 1h32_1_A DATA FIRST_RESID 1 DATA SEQUENCE GPDDPLVING EIEIVTRAPT PAHLADRFDE IRSGWTFRTD DTQALEMDDF DATA SEQUENCE ENSGMVFVEE ARAVWDRPEG TEGKACADCH GAVDDGMYGL RAVYPKYVES DATA SEQUENCE AGKVRTVEQM INACRTSRMG APEWDYIGPD MTAMVALIAS VSRGMPVSVA DATA SEQUENCE IDGPAQSTWE KGREIYYTRY GQLDLSCASC HEQYFDHYIR ADHLSQGQIN DATA SEQUENCE GFPSYRLKNA RLNAVHDRFR GXIRDTRGVP FAVGSPEFVA LELYVASRGN DATA SEQUENCE GLSVEGPSVR N 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.809 174.900 -0.151 0.000 0.946 1 G CA 0.000 45.029 45.100 -0.118 0.000 0.502 2 P HA 0.017 nan 4.420 nan 0.000 0.220 2 P C 0.245 177.520 177.300 -0.042 0.000 1.148 2 P CA 1.201 64.214 63.100 -0.145 0.000 0.803 2 P CB 0.379 31.977 31.700 -0.170 0.000 0.782 3 D N -0.791 119.609 120.400 0.001 0.000 2.402 3 D HA 0.087 4.727 4.640 -0.000 0.000 0.216 3 D C 0.069 176.421 176.300 0.087 0.000 1.128 3 D CA 0.035 54.059 54.000 0.040 0.000 0.833 3 D CB -0.056 40.756 40.800 0.020 0.000 0.971 3 D HN 0.130 nan 8.370 nan 0.000 0.503 4 D N 1.761 122.244 120.400 0.137 0.000 2.313 4 D HA 0.170 4.810 4.640 -0.000 0.000 0.247 4 D C -1.942 174.525 176.300 0.277 0.000 1.094 4 D CA -1.172 52.941 54.000 0.188 0.000 0.925 4 D CB 1.033 41.946 40.800 0.188 0.000 1.188 4 D HN 0.041 nan 8.370 nan 0.000 0.430 5 P HA 0.158 nan 4.420 nan 0.000 0.279 5 P C -0.653 176.623 177.300 -0.040 0.000 1.239 5 P CA -0.632 62.496 63.100 0.047 0.000 0.789 5 P CB 0.910 32.620 31.700 0.016 0.000 0.933 6 L N 4.838 125.841 121.223 -0.367 0.000 2.265 6 L HA 0.388 4.728 4.340 -0.000 0.000 0.289 6 L C -0.883 175.789 176.870 -0.331 0.000 1.033 6 L CA -0.450 54.008 54.840 -0.637 0.000 0.814 6 L CB 1.022 42.246 42.059 -1.392 0.000 1.203 6 L HN 0.088 nan 8.230 nan 0.000 0.423 7 V N 6.482 126.279 119.914 -0.195 0.000 2.680 7 V HA 0.520 4.640 4.120 -0.000 0.000 0.309 7 V C -0.013 176.014 176.094 -0.112 0.000 1.052 7 V CA -0.561 61.661 62.300 -0.130 0.000 0.908 7 V CB 2.032 33.815 31.823 -0.066 0.000 1.001 7 V HN 0.608 nan 8.190 nan 0.000 0.431 8 I N 4.315 124.821 120.570 -0.106 0.000 2.404 8 I HA 0.456 4.626 4.170 -0.000 0.000 0.293 8 I C 0.422 176.501 176.117 -0.063 0.000 0.992 8 I CA -0.507 60.742 61.300 -0.086 0.000 1.149 8 I CB 1.496 39.432 38.000 -0.107 0.000 1.315 8 I HN 0.708 nan 8.210 nan 0.000 0.446 9 N N 4.405 123.078 118.700 -0.046 0.000 2.713 9 N HA -0.212 4.527 4.740 -0.000 0.000 0.251 9 N C 0.992 176.494 175.510 -0.013 0.000 1.117 9 N CA 1.371 54.401 53.050 -0.034 0.000 0.770 9 N CB -1.192 37.252 38.487 -0.071 0.000 1.137 9 N HN 1.176 nan 8.380 nan 0.000 0.566 10 G N -0.805 107.987 108.800 -0.012 0.000 2.162 10 G HA2 -0.355 3.604 3.960 -0.000 0.000 0.260 10 G HA3 -0.355 3.604 3.960 -0.000 0.000 0.260 10 G C 0.635 175.525 174.900 -0.016 0.000 0.976 10 G CA 1.024 46.120 45.100 -0.006 0.000 0.655 10 G HN 0.602 nan 8.290 nan 0.000 0.533 11 E N -1.168 119.015 120.200 -0.029 0.000 2.444 11 E HA 0.318 4.668 4.350 -0.000 0.000 0.209 11 E C 0.581 177.159 176.600 -0.036 0.000 0.806 11 E CA -0.048 56.334 56.400 -0.030 0.000 1.240 11 E CB 0.854 30.535 29.700 -0.032 0.000 1.238 11 E HN 0.491 nan 8.360 nan 0.000 0.591 12 I N 2.793 123.332 120.570 -0.051 0.000 2.354 12 I HA 0.166 4.336 4.170 -0.000 0.000 0.286 12 I C -0.223 175.848 176.117 -0.076 0.000 1.007 12 I CA -0.633 60.632 61.300 -0.057 0.000 1.167 12 I CB 1.409 39.369 38.000 -0.066 0.000 1.320 12 I HN -0.123 nan 8.210 nan 0.000 0.458 13 E N 6.569 126.729 120.200 -0.067 0.000 2.290 13 E HA 0.305 4.655 4.350 -0.000 0.000 0.277 13 E C -0.470 176.068 176.600 -0.103 0.000 1.035 13 E CA -0.275 56.076 56.400 -0.082 0.000 0.873 13 E CB 1.808 31.474 29.700 -0.057 0.000 1.029 13 E HN 0.332 nan 8.360 nan 0.000 0.419 14 I N 3.358 123.837 120.570 -0.152 0.000 2.339 14 I HA 0.140 4.310 4.170 -0.000 0.000 0.290 14 I C 0.194 176.221 176.117 -0.151 0.000 0.994 14 I CA -0.912 60.286 61.300 -0.170 0.000 1.191 14 I CB 1.375 39.216 38.000 -0.265 0.000 1.343 14 I HN 0.107 nan 8.210 nan 0.000 0.458 15 V N 6.761 126.614 119.914 -0.101 0.000 2.415 15 V HA 0.094 4.214 4.120 -0.000 0.000 0.267 15 V C 1.407 177.458 176.094 -0.072 0.000 1.042 15 V CA 0.201 62.457 62.300 -0.073 0.000 1.000 15 V CB 0.594 32.389 31.823 -0.047 0.000 1.015 15 V HN 0.952 nan 8.190 nan 0.000 0.478 16 T N 2.179 116.695 114.554 -0.064 0.000 3.001 16 T HA 0.312 4.662 4.350 -0.000 0.000 0.251 16 T C 0.609 175.318 174.700 0.014 0.000 1.040 16 T CA -0.167 61.922 62.100 -0.018 0.000 0.985 16 T CB 0.282 69.155 68.868 0.007 0.000 1.011 16 T HN 0.522 nan 8.240 nan 0.000 0.509 17 R N 0.492 120.990 120.500 -0.004 0.000 2.574 17 R HA 0.814 5.154 4.340 -0.000 0.000 0.288 17 R C -1.420 174.871 176.300 -0.015 0.000 1.004 17 R CA -0.622 55.472 56.100 -0.010 0.000 0.895 17 R CB 2.367 32.666 30.300 -0.003 0.000 1.191 17 R HN 0.311 nan 8.270 nan 0.000 0.444 18 A N 3.475 126.282 122.820 -0.022 0.000 2.594 18 A HA 0.725 5.045 4.320 -0.000 0.000 0.291 18 A C -2.830 174.744 177.584 -0.016 0.000 1.105 18 A CA -1.819 50.207 52.037 -0.018 0.000 0.694 18 A CB 1.684 20.672 19.000 -0.020 0.000 1.291 18 A HN 0.380 nan 8.150 nan 0.000 0.410 19 P HA 0.246 nan 4.420 nan 0.000 0.269 19 P C -0.208 177.087 177.300 -0.007 0.000 1.209 19 P CA 0.364 63.463 63.100 -0.001 0.000 0.776 19 P CB 0.422 32.122 31.700 0.001 0.000 0.876 20 T N 4.742 119.299 114.554 0.005 0.000 2.888 20 T HA 0.159 4.509 4.350 -0.000 0.000 0.301 20 T C -2.025 172.650 174.700 -0.041 0.000 1.001 20 T CA -0.705 61.395 62.100 0.000 0.000 1.147 20 T CB -0.543 68.355 68.868 0.051 0.000 0.931 20 T HN 0.301 nan 8.240 nan 0.000 0.541 21 P HA 0.118 nan 4.420 nan 0.000 0.266 21 P C 0.587 177.797 177.300 -0.150 0.000 1.193 21 P CA -0.150 62.873 63.100 -0.128 0.000 0.770 21 P CB 0.371 31.936 31.700 -0.225 0.000 0.836 22 A N 3.095 125.886 122.820 -0.048 0.000 1.948 22 A HA -0.258 4.062 4.320 -0.000 0.000 0.220 22 A C 1.819 179.415 177.584 0.020 0.000 1.177 22 A CA 2.293 54.326 52.037 -0.008 0.000 0.636 22 A CB -1.788 17.223 19.000 0.019 0.000 0.815 22 A HN 0.846 nan 8.150 nan 0.000 0.449 23 H N -2.553 116.562 119.070 0.075 0.000 2.521 23 H HA 0.170 4.726 4.556 -0.000 0.000 0.286 23 H C 1.214 176.659 175.328 0.195 0.000 1.034 23 H CA 1.380 57.525 56.048 0.161 0.000 1.278 23 H CB -0.126 29.795 29.762 0.265 0.000 1.386 23 H HN 0.344 nan 8.280 nan 0.000 0.567 24 L N -0.342 120.734 121.223 -0.244 0.000 2.858 24 L HA 0.545 4.885 4.340 -0.000 0.000 0.251 24 L C 1.967 178.804 176.870 -0.054 0.000 1.149 24 L CA 0.603 55.368 54.840 -0.125 0.000 0.955 24 L CB -0.255 41.650 42.059 -0.257 0.000 1.289 24 L HN 0.343 nan 8.230 nan 0.000 0.542 25 A N -0.638 122.162 122.820 -0.034 0.000 1.978 25 A HA -0.188 4.131 4.320 -0.000 0.000 0.220 25 A C 1.754 179.345 177.584 0.012 0.000 1.170 25 A CA 1.877 53.915 52.037 0.002 0.000 0.636 25 A CB -0.458 18.545 19.000 0.006 0.000 0.810 25 A HN 0.472 nan 8.150 nan 0.000 0.448 26 D N -0.725 119.675 120.400 -0.000 0.000 2.311 26 D HA -0.105 4.535 4.640 -0.000 0.000 0.212 26 D C 1.838 178.119 176.300 -0.032 0.000 0.972 26 D CA 0.815 54.811 54.000 -0.008 0.000 0.887 26 D CB -0.040 40.752 40.800 -0.013 0.000 0.915 26 D HN 0.321 nan 8.370 nan 0.000 0.497 27 R N -0.988 119.460 120.500 -0.087 0.000 2.316 27 R HA 0.193 4.533 4.340 -0.000 0.000 0.201 27 R C -0.079 176.061 176.300 -0.266 0.000 0.888 27 R CA 0.098 56.054 56.100 -0.240 0.000 1.041 27 R CB 0.447 30.490 30.300 -0.429 0.000 1.115 27 R HN 0.089 nan 8.270 nan 0.000 0.559 28 F N 0.413 120.379 119.950 0.026 0.000 2.578 28 F HA 0.308 4.834 4.527 -0.000 0.000 0.311 28 F C 0.861 176.677 175.800 0.025 0.000 1.094 28 F CA -1.627 56.378 58.000 0.009 0.000 0.923 28 F CB 1.726 40.664 39.000 -0.104 0.000 1.230 28 F HN -0.261 nan 8.300 nan 0.000 0.450 29 D N 0.833 121.397 120.400 0.273 0.000 2.219 29 D HA -0.065 4.575 4.640 -0.000 0.000 0.205 29 D C 0.238 176.603 176.300 0.108 0.000 0.970 29 D CA 1.222 55.319 54.000 0.163 0.000 0.851 29 D CB 0.320 41.215 40.800 0.158 0.000 0.943 29 D HN 0.788 nan 8.370 nan 0.000 0.488 30 E N -0.160 120.088 120.200 0.080 0.000 2.401 30 E HA 0.383 4.733 4.350 -0.000 0.000 0.280 30 E C -0.768 175.762 176.600 -0.117 0.000 1.039 30 E CA -0.917 55.486 56.400 0.005 0.000 0.814 30 E CB 1.350 31.052 29.700 0.004 0.000 1.275 30 E HN 0.021 nan 8.360 nan 0.000 0.448 31 I N -1.176 119.319 120.570 -0.124 0.000 2.577 31 I HA 0.703 4.873 4.170 -0.000 0.000 0.305 31 I C -0.504 175.527 176.117 -0.144 0.000 0.986 31 I CA -1.062 60.101 61.300 -0.228 0.000 1.189 31 I CB 1.405 39.317 38.000 -0.146 0.000 1.355 31 I HN 0.433 nan 8.210 nan 0.000 0.476 32 R N 2.716 123.133 120.500 -0.138 0.000 2.651 32 R HA 0.394 4.734 4.340 -0.000 0.000 0.278 32 R C -0.825 175.531 176.300 0.094 0.000 1.010 32 R CA -0.787 55.310 56.100 -0.005 0.000 0.896 32 R CB 2.221 32.533 30.300 0.021 0.000 1.211 32 R HN 0.833 nan 8.270 nan 0.000 0.456 33 S N 0.475 116.248 115.700 0.122 0.000 2.572 33 S HA 0.071 4.541 4.470 -0.000 0.000 0.279 33 S C 1.505 176.299 174.600 0.324 0.000 1.341 33 S CA 0.218 58.529 58.200 0.184 0.000 1.043 33 S CB 0.996 64.305 63.200 0.182 0.000 0.887 33 S HN 0.765 nan 8.310 nan 0.000 0.516 34 G N 2.948 111.922 108.800 0.291 0.000 2.479 34 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.220 34 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.220 34 G C 1.032 176.157 174.900 0.375 0.000 1.115 34 G CA 0.695 45.998 45.100 0.338 0.000 0.757 34 G HN 0.931 nan 8.290 nan 0.000 0.560 35 W N 2.297 123.672 121.300 0.126 0.000 2.350 35 W HA -0.181 4.479 4.660 -0.000 0.000 0.289 35 W C 2.723 179.274 176.519 0.053 0.000 1.215 35 W CA 2.434 59.826 57.345 0.078 0.000 1.236 35 W CB -0.156 29.326 29.460 0.038 0.000 1.130 35 W HN 0.188 nan 8.180 nan 0.000 0.541 36 T N -2.688 111.997 114.554 0.218 0.000 3.113 36 T HA -0.115 4.235 4.350 -0.000 0.000 0.263 36 T C 1.105 175.553 174.700 -0.420 0.000 1.143 36 T CA 0.721 62.740 62.100 -0.134 0.000 1.090 36 T CB -0.823 67.934 68.868 -0.185 0.000 0.922 36 T HN 0.125 nan 8.240 nan 0.000 0.521 37 F N 0.855 120.732 119.950 -0.122 0.000 2.695 37 F HA 0.452 4.979 4.527 -0.000 0.000 0.303 37 F C 1.214 176.977 175.800 -0.063 0.000 1.091 37 F CA -0.859 57.014 58.000 -0.213 0.000 1.300 37 F CB 0.255 39.010 39.000 -0.409 0.000 1.071 37 F HN -0.137 nan 8.300 nan 0.000 0.578 38 R N 0.556 121.048 120.500 -0.014 0.000 2.532 38 R HA 0.340 4.680 4.340 -0.000 0.000 0.272 38 R C 0.527 176.774 176.300 -0.088 0.000 1.032 38 R CA -0.241 55.838 56.100 -0.035 0.000 1.089 38 R CB 0.287 30.507 30.300 -0.133 0.000 1.098 38 R HN 0.083 nan 8.270 nan 0.000 0.526 39 T N -1.439 113.101 114.554 -0.022 0.000 2.802 39 T HA 0.012 4.362 4.350 -0.000 0.000 0.305 39 T C 0.737 175.372 174.700 -0.109 0.000 1.053 39 T CA -0.620 61.457 62.100 -0.038 0.000 1.058 39 T CB 0.532 69.405 68.868 0.008 0.000 0.988 39 T HN 0.323 nan 8.240 nan 0.000 0.539 40 D N 1.097 121.443 120.400 -0.089 0.000 2.149 40 D HA -0.123 4.516 4.640 -0.000 0.000 0.198 40 D C 1.938 178.208 176.300 -0.049 0.000 0.990 40 D CA 1.598 55.542 54.000 -0.092 0.000 0.839 40 D CB -0.378 40.395 40.800 -0.045 0.000 0.948 40 D HN 0.851 nan 8.370 nan 0.000 0.460 41 D N -0.012 120.376 120.400 -0.021 0.000 2.117 41 D HA -0.129 4.511 4.640 -0.000 0.000 0.197 41 D C 1.722 178.033 176.300 0.018 0.000 0.987 41 D CA 1.369 55.373 54.000 0.007 0.000 0.829 41 D CB -1.011 39.797 40.800 0.014 0.000 0.961 41 D HN 0.093 nan 8.370 nan 0.000 0.460 42 T N 0.408 114.962 114.554 0.000 0.000 2.857 42 T HA -0.100 4.250 4.350 -0.000 0.000 0.266 42 T C 1.992 176.703 174.700 0.019 0.000 1.048 42 T CA 1.101 63.214 62.100 0.021 0.000 1.139 42 T CB -0.191 68.685 68.868 0.013 0.000 0.874 42 T HN 0.262 nan 8.240 nan 0.000 0.455 43 Q N 0.713 120.451 119.800 -0.103 0.000 2.135 43 Q HA -0.082 4.258 4.340 -0.000 0.000 0.204 43 Q C 2.647 178.808 176.000 0.269 0.000 0.981 43 Q CA 1.450 57.181 55.803 -0.121 0.000 0.856 43 Q CB -0.307 28.084 28.738 -0.578 0.000 0.902 43 Q HN 0.553 nan 8.270 nan 0.000 0.425 44 A N 0.678 123.584 122.820 0.144 0.000 2.015 44 A HA -0.116 4.204 4.320 -0.000 0.000 0.219 44 A C 1.977 179.652 177.584 0.153 0.000 1.163 44 A CA 0.839 52.973 52.037 0.161 0.000 0.646 44 A CB -0.493 18.564 19.000 0.095 0.000 0.806 44 A HN 0.293 nan 8.150 nan 0.000 0.448 45 L N -0.977 120.328 121.223 0.138 0.000 2.275 45 L HA -0.133 4.207 4.340 -0.000 0.000 0.215 45 L C 2.391 179.328 176.870 0.112 0.000 1.119 45 L CA 1.512 56.419 54.840 0.111 0.000 0.790 45 L CB -0.313 41.809 42.059 0.104 0.000 0.919 45 L HN 0.539 nan 8.230 nan 0.000 0.443 46 E N 0.039 120.346 120.200 0.178 0.000 2.442 46 E HA -0.066 4.284 4.350 -0.000 0.000 0.195 46 E C 2.138 178.775 176.600 0.062 0.000 1.030 46 E CA 0.089 56.568 56.400 0.131 0.000 0.869 46 E CB 0.192 30.021 29.700 0.216 0.000 0.857 46 E HN 0.475 nan 8.360 nan 0.000 0.505 47 M N 0.382 120.042 119.600 0.100 0.000 2.562 47 M HA 0.018 4.497 4.480 -0.000 0.000 0.257 47 M C 0.052 176.365 176.300 0.022 0.000 1.099 47 M CA 0.577 55.907 55.300 0.049 0.000 1.099 47 M CB 0.509 33.168 32.600 0.098 0.000 1.427 47 M HN -0.116 nan 8.290 nan 0.000 0.489 48 D N -0.434 119.983 120.400 0.027 0.000 2.855 48 D HA 0.108 4.748 4.640 -0.000 0.000 0.241 48 D C -0.412 175.870 176.300 -0.031 0.000 1.277 48 D CA -0.257 53.755 54.000 0.020 0.000 0.918 48 D CB 1.243 42.104 40.800 0.101 0.000 1.462 48 D HN -0.143 nan 8.370 nan 0.000 0.559 49 D N 2.344 122.654 120.400 -0.150 0.000 2.221 49 D HA -0.127 4.513 4.640 -0.000 0.000 0.204 49 D C 1.660 177.834 176.300 -0.210 0.000 0.982 49 D CA 0.861 54.727 54.000 -0.224 0.000 0.857 49 D CB -0.023 40.578 40.800 -0.331 0.000 0.934 49 D HN 0.509 nan 8.370 nan 0.000 0.475 50 F N 0.962 120.883 119.950 -0.048 0.000 2.333 50 F HA -0.063 4.464 4.527 -0.000 0.000 0.300 50 F C 2.174 177.940 175.800 -0.057 0.000 1.083 50 F CA 0.744 58.712 58.000 -0.052 0.000 1.395 50 F CB 0.078 39.056 39.000 -0.038 0.000 1.056 50 F HN -0.034 nan 8.300 nan 0.000 0.529 51 E N -0.572 119.695 120.200 0.111 0.000 2.476 51 E HA -0.007 4.343 4.350 -0.000 0.000 0.199 51 E C 0.146 176.738 176.600 -0.013 0.000 1.021 51 E CA -0.142 56.290 56.400 0.053 0.000 0.907 51 E CB -0.018 29.723 29.700 0.067 0.000 0.974 51 E HN 0.316 nan 8.360 nan 0.000 0.489 52 N N 0.747 119.412 118.700 -0.059 0.000 2.500 52 N HA 0.065 4.804 4.740 -0.000 0.000 0.236 52 N C 0.431 175.780 175.510 -0.268 0.000 1.022 52 N CA -0.126 52.848 53.050 -0.127 0.000 0.935 52 N CB 0.738 39.169 38.487 -0.094 0.000 1.147 52 N HN -0.193 nan 8.380 nan 0.000 0.512 53 S N 2.193 117.607 115.700 -0.477 0.000 2.442 53 S HA -0.089 4.381 4.470 -0.000 0.000 0.236 53 S C 1.901 176.076 174.600 -0.708 0.000 1.007 53 S CA 0.915 58.722 58.200 -0.655 0.000 0.965 53 S CB -0.104 62.650 63.200 -0.743 0.000 0.773 53 S HN 0.807 nan 8.310 nan 0.000 0.504 54 G N 1.385 109.765 108.800 -0.700 0.000 2.448 54 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.219 54 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.219 54 G C 1.228 176.152 174.900 0.039 0.000 1.127 54 G CA 0.597 45.662 45.100 -0.058 0.000 0.766 54 G HN 0.372 nan 8.290 nan 0.000 0.552 55 M N 0.557 120.089 119.600 -0.113 0.000 2.562 55 M HA 0.088 4.568 4.480 -0.000 0.000 0.257 55 M C 2.544 178.769 176.300 -0.124 0.000 1.099 55 M CA 0.314 55.554 55.300 -0.100 0.000 1.099 55 M CB -0.304 32.211 32.600 -0.143 0.000 1.427 55 M HN 0.109 nan 8.290 nan 0.000 0.489 56 V N 0.136 119.918 119.914 -0.220 0.000 2.343 56 V HA -0.259 3.861 4.120 -0.000 0.000 0.247 56 V C 2.088 178.016 176.094 -0.277 0.000 1.051 56 V CA 1.815 63.931 62.300 -0.307 0.000 1.036 56 V CB -0.875 30.650 31.823 -0.497 0.000 0.654 56 V HN 0.248 nan 8.190 nan 0.000 0.451 57 F N -0.382 119.525 119.950 -0.071 0.000 2.186 57 F HA -0.121 4.406 4.527 -0.000 0.000 0.299 57 F C 2.354 178.113 175.800 -0.069 0.000 1.090 57 F CA 1.213 59.177 58.000 -0.059 0.000 1.307 57 F CB -1.009 37.964 39.000 -0.045 0.000 1.019 57 F HN -0.068 nan 8.300 nan 0.000 0.489 58 V N 0.134 120.112 119.914 0.106 0.000 2.332 58 V HA -0.301 3.819 4.120 -0.000 0.000 0.248 58 V C 2.397 178.482 176.094 -0.014 0.000 1.055 58 V CA 2.238 64.548 62.300 0.017 0.000 1.038 58 V CB -0.532 31.276 31.823 -0.025 0.000 0.651 58 V HN 0.252 nan 8.190 nan 0.000 0.450 59 E N 0.384 120.562 120.200 -0.036 0.000 2.150 59 E HA -0.203 4.147 4.350 -0.000 0.000 0.193 59 E C 2.098 178.691 176.600 -0.011 0.000 0.985 59 E CA 1.455 57.831 56.400 -0.039 0.000 0.814 59 E CB -0.171 29.494 29.700 -0.059 0.000 0.752 59 E HN 0.691 nan 8.360 nan 0.000 0.466 60 E N -0.217 119.980 120.200 -0.005 0.000 2.072 60 E HA -0.147 4.203 4.350 -0.000 0.000 0.191 60 E C 2.042 178.668 176.600 0.043 0.000 0.985 60 E CA 0.947 57.358 56.400 0.017 0.000 0.801 60 E CB -0.211 29.501 29.700 0.020 0.000 0.750 60 E HN 0.365 nan 8.360 nan 0.000 0.452 61 A N 1.445 124.291 122.820 0.042 0.000 1.972 61 A HA -0.189 4.131 4.320 -0.000 0.000 0.219 61 A C 2.070 179.726 177.584 0.119 0.000 1.169 61 A CA 1.289 53.365 52.037 0.066 0.000 0.635 61 A CB -0.423 18.595 19.000 0.029 0.000 0.810 61 A HN 0.058 nan 8.150 nan 0.000 0.446 62 R N -0.482 120.056 120.500 0.063 0.000 2.105 62 R HA -0.125 4.215 4.340 -0.000 0.000 0.239 62 R C 2.251 178.640 176.300 0.148 0.000 1.135 62 R CA 1.398 57.537 56.100 0.065 0.000 0.967 62 R CB -0.316 29.981 30.300 -0.005 0.000 0.861 62 R HN 0.486 nan 8.270 nan 0.000 0.442 63 A N -0.187 122.701 122.820 0.112 0.000 1.897 63 A HA -0.056 4.263 4.320 -0.000 0.000 0.215 63 A C 2.194 179.871 177.584 0.154 0.000 1.181 63 A CA 1.165 53.272 52.037 0.116 0.000 0.620 63 A CB -0.402 18.641 19.000 0.073 0.000 0.821 63 A HN 0.193 nan 8.150 nan 0.000 0.443 64 V N -0.823 119.190 119.914 0.166 0.000 2.392 64 V HA -0.286 3.834 4.120 -0.000 0.000 0.249 64 V C 2.243 178.484 176.094 0.244 0.000 1.059 64 V CA 1.810 64.229 62.300 0.197 0.000 1.051 64 V CB -0.956 30.993 31.823 0.211 0.000 0.658 64 V HN 0.857 nan 8.190 nan 0.000 0.455 65 W N 1.120 122.472 121.300 0.087 0.000 2.350 65 W HA -0.193 4.467 4.660 -0.000 0.000 0.289 65 W C 1.507 178.064 176.519 0.065 0.000 1.215 65 W CA 1.885 59.277 57.345 0.079 0.000 1.236 65 W CB -0.080 29.412 29.460 0.053 0.000 1.130 65 W HN 0.343 nan 8.180 nan 0.000 0.541 66 D N -0.132 120.381 120.400 0.187 0.000 2.349 66 D HA 0.028 4.668 4.640 -0.000 0.000 0.214 66 D C 0.486 176.803 176.300 0.028 0.000 1.063 66 D CA 0.291 54.341 54.000 0.083 0.000 0.847 66 D CB 0.023 40.909 40.800 0.144 0.000 0.933 66 D HN 0.079 nan 8.370 nan 0.000 0.513 67 R N 1.792 122.313 120.500 0.035 0.000 2.229 67 R HA 0.308 4.648 4.340 -0.000 0.000 0.328 67 R C -2.713 173.585 176.300 -0.003 0.000 1.009 67 R CA -1.558 54.560 56.100 0.030 0.000 0.864 67 R CB 1.161 31.499 30.300 0.064 0.000 1.085 67 R HN -0.253 nan 8.270 nan 0.000 0.453 68 P HA 0.066 nan 4.420 nan 0.000 0.271 68 P C -1.351 175.936 177.300 -0.021 0.000 1.216 68 P CA 0.150 63.230 63.100 -0.033 0.000 0.771 68 P CB 0.826 32.508 31.700 -0.029 0.000 0.864 69 E N 1.639 121.815 120.200 -0.041 0.000 2.308 69 E HA 0.605 4.955 4.350 -0.000 0.000 0.275 69 E C -0.403 176.160 176.600 -0.062 0.000 0.890 69 E CA -0.825 55.555 56.400 -0.034 0.000 0.754 69 E CB 2.135 31.820 29.700 -0.026 0.000 1.207 69 E HN 0.666 nan 8.360 nan 0.000 0.426 70 G N 0.510 109.282 108.800 -0.048 0.000 2.603 70 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.686 70 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.686 70 G C 0.582 175.455 174.900 -0.045 0.000 1.286 70 G CA -0.206 44.859 45.100 -0.058 0.000 0.871 70 G HN 0.570 nan 8.290 nan 0.000 0.568 71 T N -2.286 112.242 114.554 -0.044 0.000 3.035 71 T HA 0.073 4.423 4.350 -0.000 0.000 0.268 71 T C 1.420 176.098 174.700 -0.036 0.000 1.109 71 T CA 1.985 64.065 62.100 -0.034 0.000 1.119 71 T CB 0.044 68.894 68.868 -0.030 0.000 0.900 71 T HN 0.498 nan 8.240 nan 0.000 0.503 72 E N 1.162 121.335 120.200 -0.046 0.000 2.489 72 E HA 0.218 4.567 4.350 -0.000 0.000 0.193 72 E C 1.684 178.256 176.600 -0.046 0.000 1.057 72 E CA 0.489 56.861 56.400 -0.046 0.000 0.866 72 E CB -0.389 29.278 29.700 -0.055 0.000 0.916 72 E HN 0.714 nan 8.360 nan 0.000 0.500 73 G N 2.053 110.826 108.800 -0.044 0.000 2.179 73 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.257 73 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.257 73 G C 0.068 174.938 174.900 -0.050 0.000 1.010 73 G CA 0.788 45.864 45.100 -0.040 0.000 0.736 73 G HN 0.243 nan 8.290 nan 0.000 0.513 74 K N -0.309 120.051 120.400 -0.067 0.000 2.208 74 K HA 0.807 5.127 4.320 -0.000 0.000 0.247 74 K C 0.278 176.814 176.600 -0.108 0.000 0.953 74 K CA -0.188 56.048 56.287 -0.085 0.000 0.837 74 K CB 2.059 34.501 32.500 -0.095 0.000 1.131 74 K HN 0.446 nan 8.250 nan 0.000 0.431 75 A N 0.460 123.201 122.820 -0.132 0.000 2.299 75 A HA 0.304 4.624 4.320 -0.000 0.000 0.332 75 A C 0.967 178.362 177.584 -0.316 0.000 1.131 75 A CA -0.824 51.099 52.037 -0.189 0.000 0.844 75 A CB 0.489 19.394 19.000 -0.158 0.000 1.251 75 A HN 0.973 nan 8.150 nan 0.000 0.486 76 C N 0.378 119.377 119.300 -0.501 0.000 2.391 76 C HA -0.127 4.333 4.460 -0.000 0.000 0.276 76 C C 3.048 177.544 174.990 -0.823 0.000 1.217 76 C CA 1.524 60.072 59.018 -0.784 0.000 1.766 76 C CB -1.713 25.123 27.740 -1.506 0.000 2.046 76 C HN 0.916 nan 8.230 nan 0.000 0.475 77 A N 0.749 123.010 122.820 -0.931 0.000 2.024 77 A HA -0.201 4.118 4.320 -0.000 0.000 0.220 77 A C 1.712 179.219 177.584 -0.128 0.000 1.164 77 A CA 2.046 53.858 52.037 -0.376 0.000 0.643 77 A CB -0.516 18.410 19.000 -0.123 0.000 0.806 77 A HN 0.593 nan 8.150 nan 0.000 0.451 78 D N -1.002 119.297 120.400 -0.168 0.000 2.264 78 D HA -0.073 4.567 4.640 -0.000 0.000 0.208 78 D C 1.639 177.877 176.300 -0.104 0.000 0.966 78 D CA 1.217 55.156 54.000 -0.102 0.000 0.864 78 D CB -0.169 40.569 40.800 -0.104 0.000 0.933 78 D HN 0.506 nan 8.370 nan 0.000 0.499 79 C N -1.061 118.146 119.300 -0.155 0.000 2.689 79 C HA 0.129 4.589 4.460 -0.000 0.000 0.336 79 C C 1.982 176.824 174.990 -0.245 0.000 1.304 79 C CA -0.215 58.670 59.018 -0.221 0.000 1.860 79 C CB -0.199 27.345 27.740 -0.327 0.000 2.405 79 C HN 0.410 nan 8.230 nan 0.000 0.557 80 H N 0.474 119.535 119.070 -0.014 0.000 2.622 80 H HA 0.286 4.842 4.556 -0.000 0.000 0.269 80 H C 1.542 177.023 175.328 0.254 0.000 0.977 80 H CA 1.131 57.268 56.048 0.148 0.000 1.179 80 H CB 0.256 30.189 29.762 0.285 0.000 1.458 80 H HN 0.562 nan 8.280 nan 0.000 0.531 81 G N 1.046 110.018 108.800 0.287 0.000 2.642 81 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.231 81 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.231 81 G C -0.038 175.138 174.900 0.461 0.000 1.338 81 G CA -0.277 44.987 45.100 0.275 0.000 0.883 81 G HN 0.551 nan 8.290 nan 0.000 0.570 82 A N -0.992 122.002 122.820 0.291 0.000 2.511 82 A HA 0.528 4.848 4.320 -0.000 0.000 0.242 82 A C 1.730 179.358 177.584 0.073 0.000 1.069 82 A CA 0.957 53.123 52.037 0.216 0.000 0.763 82 A CB 1.064 20.112 19.000 0.080 0.000 1.001 82 A HN 2.238 nan 8.150 nan 0.000 0.498 83 V N 2.169 121.873 119.914 -0.350 0.000 2.490 83 V HA -0.184 3.936 4.120 -0.000 0.000 0.250 83 V C 1.713 177.576 176.094 -0.386 0.000 1.061 83 V CA 2.663 64.433 62.300 -0.882 0.000 1.064 83 V CB -0.711 30.107 31.823 -1.676 0.000 0.670 83 V HN 0.935 nan 8.190 nan 0.000 0.461 84 D N -0.341 119.922 120.400 -0.228 0.000 2.218 84 D HA -0.143 4.497 4.640 -0.000 0.000 0.204 84 D C 1.431 177.715 176.300 -0.027 0.000 0.976 84 D CA 1.522 55.458 54.000 -0.107 0.000 0.853 84 D CB 0.033 40.777 40.800 -0.094 0.000 0.939 84 D HN 0.577 nan 8.370 nan 0.000 0.481 85 D N 0.105 120.496 120.400 -0.014 0.000 2.369 85 D HA -0.012 4.627 4.640 -0.000 0.000 0.231 85 D C 2.225 178.593 176.300 0.114 0.000 0.967 85 D CA 0.591 54.609 54.000 0.030 0.000 0.905 85 D CB -0.487 40.327 40.800 0.024 0.000 1.044 85 D HN 0.169 nan 8.370 nan 0.000 0.487 86 G N 0.310 109.192 108.800 0.136 0.000 2.484 86 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.218 86 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.218 86 G C 1.341 176.348 174.900 0.178 0.000 1.130 86 G CA 0.360 45.598 45.100 0.230 0.000 0.784 86 G HN 0.094 nan 8.290 nan 0.000 0.543 87 M N -0.497 119.136 119.600 0.055 0.000 2.333 87 M HA 0.302 4.782 4.480 -0.000 0.000 0.257 87 M C -0.064 176.255 176.300 0.032 0.000 1.078 87 M CA -0.999 54.299 55.300 -0.004 0.000 1.005 87 M CB -0.201 32.300 32.600 -0.164 0.000 1.444 87 M HN 0.201 nan 8.290 nan 0.000 0.496 88 Y N 1.686 121.969 120.300 -0.028 0.000 2.632 88 Y HA 0.308 4.858 4.550 -0.000 0.000 0.329 88 Y C 1.363 177.267 175.900 0.007 0.000 1.174 88 Y CA 1.815 59.901 58.100 -0.023 0.000 1.469 88 Y CB 0.288 38.739 38.460 -0.015 0.000 1.242 88 Y HN 0.642 nan 8.280 nan 0.000 0.540 89 G N 4.044 112.466 108.800 -0.629 0.000 2.253 89 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.251 89 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.251 89 G C 0.735 175.550 174.900 -0.143 0.000 0.998 89 G CA 0.469 45.308 45.100 -0.435 0.000 0.621 89 G HN 0.679 nan 8.290 nan 0.000 0.524 90 L N 0.767 121.957 121.223 -0.055 0.000 2.056 90 L HA 0.249 4.589 4.340 -0.000 0.000 0.207 90 L C 2.750 179.688 176.870 0.114 0.000 1.078 90 L CA 2.741 57.631 54.840 0.083 0.000 0.749 90 L CB -0.546 41.552 42.059 0.065 0.000 0.901 90 L HN 0.342 nan 8.230 nan 0.000 0.433 91 R N 0.118 120.622 120.500 0.006 0.000 2.127 91 R HA -0.111 4.229 4.340 -0.000 0.000 0.238 91 R C 1.987 178.315 176.300 0.046 0.000 1.134 91 R CA 1.590 57.701 56.100 0.019 0.000 0.975 91 R CB -0.752 29.529 30.300 -0.031 0.000 0.865 91 R HN 0.399 nan 8.270 nan 0.000 0.447 92 A N -0.381 122.441 122.820 0.003 0.000 2.119 92 A HA 0.001 4.321 4.320 -0.000 0.000 0.217 92 A C 1.750 179.348 177.584 0.023 0.000 1.153 92 A CA 1.308 53.342 52.037 -0.005 0.000 0.692 92 A CB -0.160 18.806 19.000 -0.057 0.000 0.799 92 A HN 0.300 nan 8.150 nan 0.000 0.458 93 V N -5.773 114.175 119.914 0.057 0.000 3.477 93 V HA 0.388 4.508 4.120 -0.000 0.000 0.297 93 V C 0.303 176.385 176.094 -0.020 0.000 1.433 93 V CA -0.610 61.695 62.300 0.009 0.000 1.052 93 V CB -1.124 30.677 31.823 -0.036 0.000 0.895 93 V HN 0.262 nan 8.190 nan 0.000 0.438 94 Y N 1.555 121.866 120.300 0.018 0.000 2.376 94 Y HA 0.697 5.247 4.550 -0.000 0.000 0.325 94 Y C -2.210 173.719 175.900 0.049 0.000 1.199 94 Y CA -2.456 55.665 58.100 0.036 0.000 1.206 94 Y CB 1.064 39.538 38.460 0.023 0.000 1.229 94 Y HN 0.058 nan 8.280 nan 0.000 0.480 95 P HA 0.154 nan 4.420 nan 0.000 0.271 95 P C -1.320 175.996 177.300 0.026 0.000 1.218 95 P CA -0.343 62.894 63.100 0.228 0.000 0.780 95 P CB 0.477 32.311 31.700 0.224 0.000 0.901 96 K N 1.145 121.463 120.400 -0.137 0.000 2.533 96 K HA 0.385 4.705 4.320 -0.000 0.000 0.272 96 K C -1.236 175.329 176.600 -0.058 0.000 0.985 96 K CA -1.102 55.082 56.287 -0.172 0.000 0.876 96 K CB 0.801 33.052 32.500 -0.415 0.000 1.452 96 K HN 0.188 nan 8.250 nan 0.000 0.439 97 Y N 1.519 121.767 120.300 -0.087 0.000 2.620 97 Y HA 0.196 4.746 4.550 -0.000 0.000 0.330 97 Y C -0.870 175.000 175.900 -0.050 0.000 1.186 97 Y CA 0.344 58.420 58.100 -0.039 0.000 1.467 97 Y CB 0.719 39.162 38.460 -0.029 0.000 1.262 97 Y HN 0.310 nan 8.280 nan 0.000 0.550 98 V N 7.903 127.487 119.914 -0.550 0.000 2.409 98 V HA 0.096 4.216 4.120 -0.000 0.000 0.291 98 V C 0.805 176.621 176.094 -0.463 0.000 1.020 98 V CA -0.654 61.457 62.300 -0.314 0.000 0.848 98 V CB 1.518 33.273 31.823 -0.113 0.000 0.990 98 V HN 0.936 nan 8.190 nan 0.000 0.430 99 E N 3.322 123.427 120.200 -0.158 0.000 2.070 99 E HA -0.221 4.129 4.350 -0.000 0.000 0.197 99 E C 2.092 178.651 176.600 -0.068 0.000 1.004 99 E CA 2.098 58.483 56.400 -0.025 0.000 0.805 99 E CB 0.069 29.817 29.700 0.080 0.000 0.744 99 E HN 0.891 nan 8.360 nan 0.000 0.451 100 S N -0.636 115.031 115.700 -0.055 0.000 2.469 100 S HA -0.033 4.437 4.470 -0.000 0.000 0.238 100 S C 1.823 176.389 174.600 -0.058 0.000 0.998 100 S CA 0.827 59.007 58.200 -0.034 0.000 0.957 100 S CB 0.173 63.366 63.200 -0.011 0.000 0.764 100 S HN 0.359 nan 8.310 nan 0.000 0.514 101 A N 0.572 123.318 122.820 -0.124 0.000 2.229 101 A HA 0.631 4.951 4.320 -0.000 0.000 0.211 101 A C 1.759 179.262 177.584 -0.135 0.000 1.193 101 A CA 0.431 52.401 52.037 -0.112 0.000 0.879 101 A CB -0.809 18.128 19.000 -0.105 0.000 0.911 101 A HN 1.426 nan 8.150 nan 0.000 0.492 102 G N -0.211 108.445 108.800 -0.240 0.000 2.258 102 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.274 102 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.274 102 G C 0.098 174.943 174.900 -0.090 0.000 1.021 102 G CA 1.177 46.202 45.100 -0.125 0.000 0.798 102 G HN 0.632 nan 8.290 nan 0.000 0.507 103 K N -1.521 118.702 120.400 -0.296 0.000 2.536 103 K HA 0.542 4.862 4.320 -0.000 0.000 0.269 103 K C -0.209 176.320 176.600 -0.119 0.000 0.965 103 K CA -1.107 55.132 56.287 -0.081 0.000 0.860 103 K CB 2.406 34.892 32.500 -0.023 0.000 1.423 103 K HN 0.007 nan 8.250 nan 0.000 0.438 104 V N 3.073 123.022 119.914 0.057 0.000 2.572 104 V HA 0.174 4.294 4.120 -0.000 0.000 0.291 104 V C 0.148 176.297 176.094 0.091 0.000 1.039 104 V CA 0.105 62.455 62.300 0.084 0.000 1.055 104 V CB 0.388 32.298 31.823 0.144 0.000 0.969 104 V HN 0.533 nan 8.190 nan 0.000 0.482 105 R N 2.415 122.984 120.500 0.114 0.000 2.854 105 R HA 0.625 4.965 4.340 -0.000 0.000 0.271 105 R C 0.033 176.518 176.300 0.309 0.000 0.996 105 R CA -0.581 55.631 56.100 0.187 0.000 0.961 105 R CB 2.025 32.433 30.300 0.180 0.000 1.182 105 R HN 0.826 nan 8.270 nan 0.000 0.479 106 T N -3.104 111.605 114.554 0.258 0.000 2.936 106 T HA 0.242 4.592 4.350 -0.000 0.000 0.282 106 T C 1.440 176.141 174.700 0.002 0.000 1.003 106 T CA -0.807 61.422 62.100 0.216 0.000 1.005 106 T CB 1.061 70.025 68.868 0.159 0.000 1.097 106 T HN 0.099 nan 8.240 nan 0.000 0.532 107 V N 1.300 121.093 119.914 -0.202 0.000 2.332 107 V HA -0.136 3.984 4.120 -0.000 0.000 0.248 107 V C 2.695 178.626 176.094 -0.271 0.000 1.055 107 V CA 2.097 64.136 62.300 -0.435 0.000 1.038 107 V CB -1.139 30.464 31.823 -0.367 0.000 0.651 107 V HN 0.890 nan 8.190 nan 0.000 0.450 108 E N -0.011 120.024 120.200 -0.275 0.000 2.077 108 E HA -0.233 4.116 4.350 -0.000 0.000 0.193 108 E C 2.289 178.760 176.600 -0.216 0.000 0.989 108 E CA 1.268 57.444 56.400 -0.374 0.000 0.800 108 E CB -0.304 28.835 29.700 -0.935 0.000 0.746 108 E HN 0.661 nan 8.360 nan 0.000 0.452 109 Q N -0.592 119.163 119.800 -0.075 0.000 2.119 109 Q HA -0.110 4.230 4.340 -0.000 0.000 0.201 109 Q C 1.994 177.991 176.000 -0.005 0.000 0.972 109 Q CA 1.121 56.947 55.803 0.039 0.000 0.847 109 Q CB -0.053 28.761 28.738 0.128 0.000 0.903 109 Q HN 0.283 nan 8.270 nan 0.000 0.433 110 M N 0.143 119.717 119.600 -0.042 0.000 2.086 110 M HA -0.144 4.335 4.480 -0.000 0.000 0.261 110 M C 2.239 178.504 176.300 -0.059 0.000 1.067 110 M CA 1.482 56.756 55.300 -0.043 0.000 1.116 110 M CB -0.909 31.631 32.600 -0.099 0.000 1.348 110 M HN 0.245 nan 8.290 nan 0.000 0.407 111 I N 0.624 121.142 120.570 -0.087 0.000 2.163 111 I HA -0.346 3.824 4.170 -0.000 0.000 0.243 111 I C 2.122 178.172 176.117 -0.112 0.000 1.085 111 I CA 1.225 62.479 61.300 -0.076 0.000 1.347 111 I CB -0.660 37.333 38.000 -0.012 0.000 1.044 111 I HN 0.339 nan 8.210 nan 0.000 0.408 112 N N 0.876 119.524 118.700 -0.087 0.000 2.309 112 N HA -0.091 4.649 4.740 -0.000 0.000 0.182 112 N C 1.822 177.282 175.510 -0.084 0.000 1.018 112 N CA 1.369 54.360 53.050 -0.099 0.000 0.876 112 N CB -0.249 38.221 38.487 -0.029 0.000 0.972 112 N HN 0.370 nan 8.380 nan 0.000 0.434 113 A N 0.168 122.959 122.820 -0.049 0.000 1.933 113 A HA -0.132 4.188 4.320 -0.000 0.000 0.218 113 A C 2.596 180.147 177.584 -0.055 0.000 1.175 113 A CA 1.167 53.182 52.037 -0.036 0.000 0.628 113 A CB -0.875 18.119 19.000 -0.009 0.000 0.814 113 A HN 0.420 nan 8.150 nan 0.000 0.444 114 C N -1.093 118.169 119.300 -0.064 0.000 2.466 114 C HA -0.015 4.445 4.460 -0.000 0.000 0.278 114 C C 2.822 177.733 174.990 -0.132 0.000 1.288 114 C CA 0.793 59.767 59.018 -0.072 0.000 1.722 114 C CB -1.251 26.466 27.740 -0.038 0.000 2.017 114 C HN 0.593 nan 8.230 nan 0.000 0.488 115 R N 0.958 121.337 120.500 -0.202 0.000 2.083 115 R HA -0.156 4.184 4.340 -0.000 0.000 0.237 115 R C 2.270 178.458 176.300 -0.187 0.000 1.137 115 R CA 2.272 58.206 56.100 -0.276 0.000 0.951 115 R CB -0.839 29.196 30.300 -0.441 0.000 0.851 115 R HN 0.769 nan 8.270 nan 0.000 0.434 116 T N -1.929 112.543 114.554 -0.137 0.000 2.866 116 T HA -0.053 4.296 4.350 -0.000 0.000 0.250 116 T C 2.088 176.744 174.700 -0.074 0.000 1.033 116 T CA 1.061 63.103 62.100 -0.096 0.000 1.145 116 T CB -0.237 68.590 68.868 -0.067 0.000 0.866 116 T HN 0.270 nan 8.240 nan 0.000 0.434 117 S N 1.008 116.669 115.700 -0.064 0.000 2.496 117 S HA 0.187 4.657 4.470 -0.000 0.000 0.224 117 S C 2.038 176.606 174.600 -0.053 0.000 0.996 117 S CA -0.215 57.956 58.200 -0.048 0.000 0.927 117 S CB -0.232 62.947 63.200 -0.035 0.000 0.774 117 S HN 0.524 nan 8.310 nan 0.000 0.524 118 R N -0.650 119.809 120.500 -0.068 0.000 2.369 118 R HA 0.447 4.787 4.340 -0.000 0.000 0.210 118 R C 1.707 177.957 176.300 -0.084 0.000 0.881 118 R CA 0.331 56.389 56.100 -0.070 0.000 1.031 118 R CB 0.023 30.282 30.300 -0.070 0.000 1.184 118 R HN 0.385 nan 8.270 nan 0.000 0.581 119 M N -0.567 118.972 119.600 -0.101 0.000 2.491 119 M HA 0.237 4.716 4.480 -0.000 0.000 0.259 119 M C 0.707 176.952 176.300 -0.093 0.000 1.163 119 M CA 0.509 55.743 55.300 -0.110 0.000 1.109 119 M CB 1.082 33.590 32.600 -0.153 0.000 1.353 119 M HN 0.330 nan 8.290 nan 0.000 0.500 120 G N 2.010 110.759 108.800 -0.086 0.000 2.273 120 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.280 120 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.280 120 G C -0.079 174.774 174.900 -0.078 0.000 1.047 120 G CA 0.297 45.355 45.100 -0.070 0.000 0.869 120 G HN 0.658 nan 8.290 nan 0.000 0.502 121 A N -0.546 122.207 122.820 -0.112 0.000 2.350 121 A HA 0.970 5.290 4.320 -0.000 0.000 0.318 121 A C -2.324 175.177 177.584 -0.137 0.000 1.132 121 A CA -1.685 50.276 52.037 -0.127 0.000 0.811 121 A CB 1.385 20.273 19.000 -0.186 0.000 1.313 121 A HN 0.129 nan 8.150 nan 0.000 0.454 122 P HA 0.179 nan 4.420 nan 0.000 0.268 122 P C -0.453 176.752 177.300 -0.158 0.000 1.205 122 P CA 0.004 63.056 63.100 -0.080 0.000 0.771 122 P CB 0.379 32.073 31.700 -0.009 0.000 0.858 123 E N 1.585 121.730 120.200 -0.092 0.000 2.442 123 E HA -0.036 4.314 4.350 -0.000 0.000 0.262 123 E C -0.308 176.309 176.600 0.028 0.000 1.004 123 E CA 0.215 56.565 56.400 -0.083 0.000 0.928 123 E CB 0.330 30.032 29.700 0.004 0.000 0.937 123 E HN 0.383 nan 8.360 nan 0.000 0.446 124 W N 2.306 123.603 121.300 -0.005 0.000 2.272 124 W HA 0.086 4.746 4.660 -0.000 0.000 0.318 124 W C 0.142 176.667 176.519 0.011 0.000 1.255 124 W CA -0.753 56.589 57.345 -0.006 0.000 1.200 124 W CB 0.150 29.592 29.460 -0.030 0.000 1.170 124 W HN 0.386 nan 8.180 nan 0.000 0.549 125 D N 1.639 122.190 120.400 0.251 0.000 2.533 125 D HA -0.162 4.478 4.640 -0.000 0.000 0.236 125 D C 1.002 177.412 176.300 0.184 0.000 1.137 125 D CA 0.426 54.536 54.000 0.184 0.000 0.867 125 D CB 0.620 41.496 40.800 0.127 0.000 1.170 125 D HN 0.411 nan 8.370 nan 0.000 0.474 126 Y N 2.346 122.694 120.300 0.080 0.000 2.114 126 Y HA -0.225 4.325 4.550 -0.000 0.000 0.282 126 Y C 1.956 177.865 175.900 0.015 0.000 1.165 126 Y CA 1.633 59.764 58.100 0.052 0.000 1.148 126 Y CB 0.114 38.605 38.460 0.052 0.000 0.972 126 Y HN 0.510 nan 8.280 nan 0.000 0.504 127 I N -1.713 119.007 120.570 0.250 0.000 3.941 127 I HA 0.460 4.630 4.170 -0.000 0.000 0.335 127 I C 0.997 177.132 176.117 0.031 0.000 1.402 127 I CA -0.169 61.209 61.300 0.130 0.000 1.112 127 I CB -0.448 37.653 38.000 0.168 0.000 1.043 127 I HN 0.042 nan 8.210 nan 0.000 0.395 128 G N 2.474 111.283 108.800 0.016 0.000 2.651 128 G HA2 0.274 4.234 3.960 -0.000 0.000 0.260 128 G HA3 0.274 4.234 3.960 -0.000 0.000 0.260 128 G C -1.401 173.423 174.900 -0.126 0.000 1.216 128 G CA -0.715 44.362 45.100 -0.038 0.000 0.913 128 G HN 0.121 nan 8.290 nan 0.000 0.535 129 P HA -0.069 nan 4.420 nan 0.000 0.219 129 P C 0.778 177.893 177.300 -0.308 0.000 1.150 129 P CA 1.113 64.082 63.100 -0.218 0.000 0.814 129 P CB 0.328 31.932 31.700 -0.160 0.000 0.787 130 D N -0.423 119.723 120.400 -0.423 0.000 2.097 130 D HA -0.116 4.524 4.640 -0.000 0.000 0.197 130 D C 1.996 177.711 176.300 -0.975 0.000 0.984 130 D CA 1.141 54.648 54.000 -0.822 0.000 0.826 130 D CB -0.344 39.707 40.800 -1.250 0.000 0.973 130 D HN 0.078 nan 8.370 nan 0.000 0.460 131 M N 0.986 120.212 119.600 -0.623 0.000 2.117 131 M HA -0.109 4.371 4.480 -0.000 0.000 0.262 131 M C 2.018 178.175 176.300 -0.239 0.000 1.065 131 M CA 1.561 56.696 55.300 -0.274 0.000 1.114 131 M CB -0.588 31.971 32.600 -0.069 0.000 1.361 131 M HN -0.191 nan 8.290 nan 0.000 0.408 132 T N 0.390 114.803 114.554 -0.235 0.000 2.867 132 T HA 0.045 4.395 4.350 -0.000 0.000 0.268 132 T C 1.813 176.403 174.700 -0.184 0.000 1.057 132 T CA 1.252 63.240 62.100 -0.186 0.000 1.136 132 T CB -0.596 68.163 68.868 -0.182 0.000 0.874 132 T HN 0.535 nan 8.240 nan 0.000 0.466 133 A N 1.336 124.024 122.820 -0.220 0.000 1.898 133 A HA -0.017 4.303 4.320 -0.000 0.000 0.216 133 A C 2.211 179.733 177.584 -0.104 0.000 1.181 133 A CA 1.545 53.501 52.037 -0.135 0.000 0.620 133 A CB -0.578 18.361 19.000 -0.102 0.000 0.819 133 A HN 0.391 nan 8.150 nan 0.000 0.442 134 M N -0.200 119.312 119.600 -0.147 0.000 2.175 134 M HA -0.040 4.440 4.480 -0.000 0.000 0.264 134 M C 1.837 178.123 176.300 -0.023 0.000 1.063 134 M CA 1.525 56.810 55.300 -0.024 0.000 1.119 134 M CB -0.508 32.156 32.600 0.106 0.000 1.377 134 M HN 0.107 nan 8.290 nan 0.000 0.415 135 V N 0.374 120.251 119.914 -0.062 0.000 2.407 135 V HA -0.215 3.905 4.120 -0.000 0.000 0.248 135 V C 2.540 178.593 176.094 -0.069 0.000 1.055 135 V CA 1.666 63.921 62.300 -0.075 0.000 1.049 135 V CB -1.707 30.055 31.823 -0.102 0.000 0.662 135 V HN 0.608 nan 8.190 nan 0.000 0.455 136 A N -0.035 122.745 122.820 -0.068 0.000 1.930 136 A HA -0.167 4.153 4.320 -0.000 0.000 0.217 136 A C 2.147 179.694 177.584 -0.061 0.000 1.175 136 A CA 1.930 53.933 52.037 -0.056 0.000 0.627 136 A CB -0.502 18.471 19.000 -0.045 0.000 0.815 136 A HN 0.464 nan 8.150 nan 0.000 0.443 137 L N 0.068 121.252 121.223 -0.065 0.000 2.017 137 L HA -0.105 4.235 4.340 -0.000 0.000 0.208 137 L C 2.188 178.980 176.870 -0.130 0.000 1.073 137 L CA 1.785 56.568 54.840 -0.095 0.000 0.745 137 L CB -0.470 41.534 42.059 -0.092 0.000 0.894 137 L HN 0.422 nan 8.230 nan 0.000 0.432 138 I N -0.194 120.304 120.570 -0.120 0.000 2.208 138 I HA -0.319 3.851 4.170 -0.000 0.000 0.245 138 I C 2.603 178.656 176.117 -0.106 0.000 1.097 138 I CA 1.273 62.493 61.300 -0.133 0.000 1.363 138 I CB -0.671 37.262 38.000 -0.111 0.000 1.051 138 I HN 0.401 nan 8.210 nan 0.000 0.413 139 A N 0.696 123.467 122.820 -0.082 0.000 1.902 139 A HA -0.229 4.091 4.320 -0.000 0.000 0.217 139 A C 2.497 180.037 177.584 -0.074 0.000 1.181 139 A CA 2.150 54.147 52.037 -0.066 0.000 0.623 139 A CB -0.860 18.114 19.000 -0.043 0.000 0.818 139 A HN 0.537 nan 8.150 nan 0.000 0.443 140 S N 0.230 115.882 115.700 -0.079 0.000 2.399 140 S HA -0.130 4.340 4.470 -0.000 0.000 0.231 140 S C 1.647 176.202 174.600 -0.075 0.000 1.022 140 S CA 1.492 59.645 58.200 -0.079 0.000 0.983 140 S CB -1.199 61.950 63.200 -0.086 0.000 0.803 140 S HN 1.124 nan 8.310 nan 0.000 0.480 141 V N -1.191 118.675 119.914 -0.081 0.000 3.573 141 V HA 0.330 4.450 4.120 -0.000 0.000 0.270 141 V C 1.239 177.336 176.094 0.005 0.000 1.221 141 V CA 0.941 63.217 62.300 -0.040 0.000 1.163 141 V CB -0.469 31.316 31.823 -0.063 0.000 0.847 141 V HN 0.424 nan 8.190 nan 0.000 0.468 142 S N -0.194 115.462 115.700 -0.073 0.000 2.593 142 S HA 0.383 4.852 4.470 -0.000 0.000 0.236 142 S C 0.632 175.174 174.600 -0.097 0.000 0.991 142 S CA -0.577 57.535 58.200 -0.147 0.000 0.963 142 S CB -0.078 62.992 63.200 -0.217 0.000 0.865 142 S HN 0.584 nan 8.310 nan 0.000 0.488 143 R N 0.886 121.348 120.500 -0.062 0.000 2.585 143 R HA 0.306 4.646 4.340 -0.000 0.000 0.275 143 R C 1.426 177.693 176.300 -0.054 0.000 1.018 143 R CA 1.077 57.139 56.100 -0.063 0.000 1.072 143 R CB 0.033 30.293 30.300 -0.067 0.000 0.953 143 R HN 0.389 nan 8.270 nan 0.000 0.419 144 G N 2.065 110.826 108.800 -0.064 0.000 2.241 144 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.244 144 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.244 144 G C 0.212 175.083 174.900 -0.048 0.000 0.998 144 G CA -0.159 44.907 45.100 -0.057 0.000 0.621 144 G HN 0.481 nan 8.290 nan 0.000 0.519 145 M N 3.012 122.575 119.600 -0.062 0.000 2.211 145 M HA 0.344 4.824 4.480 -0.000 0.000 0.356 145 M C -1.954 174.310 176.300 -0.059 0.000 1.216 145 M CA -1.623 53.635 55.300 -0.071 0.000 1.134 145 M CB 0.757 33.273 32.600 -0.140 0.000 1.564 145 M HN 0.006 nan 8.290 nan 0.000 0.463 146 P HA 0.077 nan 4.420 nan 0.000 0.271 146 P C -0.529 176.753 177.300 -0.030 0.000 1.220 146 P CA -0.179 62.901 63.100 -0.033 0.000 0.768 146 P CB 0.433 32.118 31.700 -0.024 0.000 0.848 147 V N 3.819 123.722 119.914 -0.018 0.000 2.585 147 V HA 0.037 4.157 4.120 -0.000 0.000 0.296 147 V C 0.998 177.091 176.094 -0.002 0.000 1.035 147 V CA 1.088 63.385 62.300 -0.005 0.000 1.084 147 V CB 0.104 31.933 31.823 0.009 0.000 0.953 147 V HN 0.620 nan 8.190 nan 0.000 0.483 148 S N 2.723 118.422 115.700 -0.001 0.000 2.512 148 S HA 0.213 4.683 4.470 -0.000 0.000 0.161 148 S C -0.477 174.118 174.600 -0.007 0.000 1.383 148 S CA -0.520 57.675 58.200 -0.007 0.000 1.248 148 S CB 0.970 64.159 63.200 -0.018 0.000 1.488 148 S HN 0.743 nan 8.310 nan 0.000 0.382 149 V N 0.318 120.236 119.914 0.007 0.000 2.498 149 V HA 0.904 5.024 4.120 -0.000 0.000 0.279 149 V C 0.483 176.565 176.094 -0.021 0.000 1.048 149 V CA -0.880 61.424 62.300 0.007 0.000 0.967 149 V CB 0.581 32.434 31.823 0.049 0.000 0.988 149 V HN 0.582 nan 8.190 nan 0.000 0.473 150 A N 4.815 127.611 122.820 -0.040 0.000 2.425 150 A HA 0.620 4.939 4.320 -0.000 0.000 0.249 150 A C 0.721 178.234 177.584 -0.117 0.000 1.084 150 A CA 0.071 52.060 52.037 -0.080 0.000 0.781 150 A CB 0.071 19.029 19.000 -0.069 0.000 1.019 150 A HN 1.666 nan 8.150 nan 0.000 0.490 151 I N -1.689 118.725 120.570 -0.261 0.000 4.154 151 I HA 0.299 4.469 4.170 -0.000 0.000 0.334 151 I C -0.147 175.695 176.117 -0.459 0.000 1.371 151 I CA -0.264 60.721 61.300 -0.526 0.000 1.110 151 I CB 0.097 37.380 38.000 -1.194 0.000 1.085 151 I HN 0.549 nan 8.210 nan 0.000 0.398 152 D N 0.758 120.994 120.400 -0.273 0.000 2.723 152 D HA 0.657 5.297 4.640 -0.000 0.000 0.247 152 D C 0.871 177.096 176.300 -0.125 0.000 1.134 152 D CA 0.107 53.987 54.000 -0.199 0.000 1.099 152 D CB 0.003 40.685 40.800 -0.197 0.000 1.287 152 D HN 0.134 nan 8.370 nan 0.000 0.634 153 G N 0.218 108.952 108.800 -0.111 0.000 2.582 153 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.288 153 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.288 153 G C -1.347 173.481 174.900 -0.121 0.000 1.247 153 G CA 0.537 45.566 45.100 -0.118 0.000 0.972 153 G HN 0.703 nan 8.290 nan 0.000 0.557 154 P HA 0.135 nan 4.420 nan 0.000 0.230 154 P C 1.290 178.574 177.300 -0.026 0.000 1.158 154 P CA 2.080 65.046 63.100 -0.223 0.000 0.769 154 P CB -0.166 31.097 31.700 -0.727 0.000 0.807 155 A N -0.327 122.493 122.820 0.001 0.000 2.238 155 A HA -0.023 4.297 4.320 -0.000 0.000 0.210 155 A C 2.367 180.020 177.584 0.115 0.000 1.179 155 A CA 0.251 52.343 52.037 0.093 0.000 0.827 155 A CB -0.820 18.228 19.000 0.080 0.000 0.856 155 A HN 0.149 nan 8.150 nan 0.000 0.488 156 Q N 0.943 120.779 119.800 0.060 0.000 2.061 156 Q HA -0.219 4.121 4.340 -0.000 0.000 0.204 156 Q C 2.166 178.280 176.000 0.191 0.000 0.984 156 Q CA 2.536 58.400 55.803 0.102 0.000 0.846 156 Q CB -0.197 28.559 28.738 0.029 0.000 0.902 156 Q HN 0.735 nan 8.270 nan 0.000 0.421 157 S N -1.005 114.771 115.700 0.127 0.000 2.402 157 S HA -0.102 4.368 4.470 -0.000 0.000 0.229 157 S C 1.917 176.588 174.600 0.118 0.000 1.021 157 S CA 1.375 59.641 58.200 0.110 0.000 0.974 157 S CB -0.543 62.700 63.200 0.072 0.000 0.800 157 S HN 0.371 nan 8.310 nan 0.000 0.484 158 T N 0.670 115.311 114.554 0.146 0.000 2.737 158 T HA -0.066 4.284 4.350 -0.000 0.000 0.265 158 T C 1.168 175.975 174.700 0.179 0.000 1.038 158 T CA 1.256 63.440 62.100 0.140 0.000 1.144 158 T CB -0.542 68.421 68.868 0.159 0.000 0.866 158 T HN 0.694 nan 8.240 nan 0.000 0.434 159 W N 2.249 123.581 121.300 0.053 0.000 2.338 159 W HA -0.130 4.530 4.660 -0.000 0.000 0.304 159 W C 2.056 178.595 176.519 0.032 0.000 1.212 159 W CA 1.295 58.687 57.345 0.079 0.000 1.264 159 W CB -0.159 29.332 29.460 0.052 0.000 1.142 159 W HN 0.331 nan 8.180 nan 0.000 0.512 160 E N -0.030 120.276 120.200 0.175 0.000 2.110 160 E HA -0.269 4.081 4.350 -0.000 0.000 0.193 160 E C 2.101 178.584 176.600 -0.194 0.000 0.988 160 E CA 1.443 57.800 56.400 -0.071 0.000 0.804 160 E CB -0.377 29.386 29.700 0.104 0.000 0.745 160 E HN 0.286 nan 8.360 nan 0.000 0.458 161 K N 0.655 120.996 120.400 -0.098 0.000 2.057 161 K HA -0.124 4.196 4.320 -0.000 0.000 0.207 161 K C 2.218 178.714 176.600 -0.173 0.000 1.049 161 K CA 1.442 57.663 56.287 -0.110 0.000 0.931 161 K CB -0.255 32.209 32.500 -0.061 0.000 0.714 161 K HN 0.151 nan 8.250 nan 0.000 0.440 162 G N 1.215 109.908 108.800 -0.180 0.000 2.418 162 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.217 162 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.217 162 G C 1.573 176.187 174.900 -0.476 0.000 1.158 162 G CA 0.770 45.765 45.100 -0.175 0.000 0.771 162 G HN 0.338 nan 8.290 nan 0.000 0.545 163 R N 0.565 120.440 120.500 -1.041 0.000 2.091 163 R HA -0.099 4.241 4.340 -0.000 0.000 0.238 163 R C 2.414 178.417 176.300 -0.496 0.000 1.136 163 R CA 1.844 57.046 56.100 -1.496 0.000 0.959 163 R CB -0.380 29.013 30.300 -1.512 0.000 0.856 163 R HN 0.541 nan 8.270 nan 0.000 0.437 164 E N 0.406 120.414 120.200 -0.319 0.000 2.058 164 E HA -0.217 4.133 4.350 -0.000 0.000 0.194 164 E C 1.983 178.555 176.600 -0.046 0.000 0.997 164 E CA 1.646 57.969 56.400 -0.129 0.000 0.801 164 E CB -0.136 29.499 29.700 -0.108 0.000 0.746 164 E HN 0.459 nan 8.360 nan 0.000 0.450 165 I N 0.138 120.682 120.570 -0.043 0.000 2.226 165 I HA -0.260 3.910 4.170 -0.000 0.000 0.245 165 I C 2.291 178.455 176.117 0.078 0.000 1.100 165 I CA 1.038 62.396 61.300 0.097 0.000 1.374 165 I CB -0.343 37.709 38.000 0.086 0.000 1.057 165 I HN 0.235 nan 8.210 nan 0.000 0.413 166 Y N 0.457 120.670 120.300 -0.146 0.000 2.256 166 Y HA -0.276 4.274 4.550 -0.000 0.000 0.288 166 Y C 1.608 177.304 175.900 -0.341 0.000 1.155 166 Y CA 1.727 59.684 58.100 -0.238 0.000 1.203 166 Y CB -0.138 38.136 38.460 -0.310 0.000 0.980 166 Y HN 0.153 nan 8.280 nan 0.000 0.530 167 Y N -1.166 119.116 120.300 -0.029 0.000 2.507 167 Y HA 0.212 4.762 4.550 -0.000 0.000 0.254 167 Y C 0.490 176.298 175.900 -0.153 0.000 1.171 167 Y CA -0.243 57.813 58.100 -0.073 0.000 1.238 167 Y CB 0.200 38.635 38.460 -0.041 0.000 1.148 167 Y HN -0.269 nan 8.280 nan 0.000 0.525 168 T N 2.297 116.778 114.554 -0.122 0.000 2.780 168 T HA 0.267 4.617 4.350 -0.000 0.000 0.294 168 T C 0.260 174.627 174.700 -0.554 0.000 0.949 168 T CA -0.670 61.220 62.100 -0.350 0.000 1.074 168 T CB 0.402 68.977 68.868 -0.488 0.000 0.910 168 T HN 0.130 nan 8.240 nan 0.000 0.501 169 R N 2.745 123.003 120.500 -0.402 0.000 2.489 169 R HA 0.293 4.633 4.340 -0.000 0.000 0.287 169 R C -0.721 175.294 176.300 -0.477 0.000 1.053 169 R CA 0.131 56.038 56.100 -0.322 0.000 1.036 169 R CB 0.379 30.581 30.300 -0.162 0.000 0.966 169 R HN 0.627 nan 8.270 nan 0.000 0.432 170 Y N 0.349 120.622 120.300 -0.046 0.000 2.598 170 Y HA 0.516 5.065 4.550 -0.000 0.000 0.340 170 Y C 0.981 176.847 175.900 -0.056 0.000 1.038 170 Y CA -0.221 57.845 58.100 -0.056 0.000 1.100 170 Y CB 2.285 40.701 38.460 -0.074 0.000 1.281 170 Y HN 0.859 nan 8.280 nan 0.000 0.488 171 G N 0.993 109.873 108.800 0.133 0.000 2.829 171 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.628 171 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.628 171 G C 0.168 175.080 174.900 0.019 0.000 1.412 171 G CA 0.171 45.299 45.100 0.046 0.000 0.864 171 G HN 0.758 nan 8.290 nan 0.000 0.544 172 Q N -0.880 118.922 119.800 0.004 0.000 2.297 172 Q HA 0.150 4.490 4.340 -0.000 0.000 0.204 172 Q C 2.532 178.529 176.000 -0.006 0.000 0.962 172 Q CA 1.289 57.090 55.803 -0.003 0.000 0.879 172 Q CB -0.164 28.570 28.738 -0.007 0.000 0.947 172 Q HN 0.616 nan 8.270 nan 0.000 0.462 173 L N -0.023 121.197 121.223 -0.004 0.000 2.395 173 L HA -0.004 4.336 4.340 -0.000 0.000 0.218 173 L C 0.234 177.097 176.870 -0.013 0.000 1.130 173 L CA 0.233 55.067 54.840 -0.010 0.000 0.826 173 L CB -0.068 41.984 42.059 -0.011 0.000 0.941 173 L HN 0.248 nan 8.230 nan 0.000 0.451 174 D N 0.747 121.142 120.400 -0.007 0.000 2.760 174 D HA -0.174 4.466 4.640 -0.000 0.000 0.244 174 D C -0.784 175.497 176.300 -0.032 0.000 1.123 174 D CA 0.582 54.570 54.000 -0.021 0.000 0.719 174 D CB -1.003 39.782 40.800 -0.025 0.000 1.045 174 D HN 0.126 nan 8.370 nan 0.000 0.426 175 L N 0.409 121.618 121.223 -0.024 0.000 2.381 175 L HA 0.598 4.938 4.340 -0.000 0.000 0.268 175 L C 0.741 177.580 176.870 -0.051 0.000 0.997 175 L CA -0.799 54.020 54.840 -0.035 0.000 0.818 175 L CB 2.035 44.077 42.059 -0.029 0.000 1.310 175 L HN 0.205 nan 8.230 nan 0.000 0.416 176 S N -0.519 115.127 115.700 -0.089 0.000 2.722 176 S HA 0.260 4.730 4.470 -0.000 0.000 0.292 176 S C 1.095 175.570 174.600 -0.209 0.000 1.135 176 S CA -0.806 57.304 58.200 -0.149 0.000 1.003 176 S CB 1.450 64.545 63.200 -0.174 0.000 1.067 176 S HN 0.720 nan 8.310 nan 0.000 0.546 177 C N 0.888 119.953 119.300 -0.392 0.000 2.401 177 C HA -0.061 4.398 4.460 -0.000 0.000 0.276 177 C C 3.146 177.870 174.990 -0.443 0.000 1.233 177 C CA 1.213 59.907 59.018 -0.540 0.000 1.753 177 C CB -2.171 24.809 27.740 -1.266 0.000 2.029 177 C HN 0.986 nan 8.230 nan 0.000 0.478 178 A N 0.609 123.101 122.820 -0.548 0.000 2.015 178 A HA -0.112 4.208 4.320 -0.000 0.000 0.219 178 A C 2.225 179.817 177.584 0.012 0.000 1.163 178 A CA 1.956 53.914 52.037 -0.131 0.000 0.646 178 A CB -0.686 18.243 19.000 -0.119 0.000 0.806 178 A HN 0.567 nan 8.150 nan 0.000 0.448 179 S N -0.857 114.826 115.700 -0.028 0.000 2.365 179 S HA -0.239 4.231 4.470 -0.000 0.000 0.225 179 S C 1.903 176.566 174.600 0.106 0.000 1.039 179 S CA 1.728 59.956 58.200 0.047 0.000 1.033 179 S CB -0.579 62.627 63.200 0.009 0.000 0.887 179 S HN 0.760 nan 8.310 nan 0.000 0.447 180 C N -0.132 119.161 119.300 -0.013 0.000 2.568 180 C HA 0.166 4.625 4.460 -0.000 0.000 0.284 180 C C 2.414 177.377 174.990 -0.045 0.000 1.338 180 C CA -0.069 58.901 59.018 -0.080 0.000 1.724 180 C CB -1.113 26.430 27.740 -0.328 0.000 2.131 180 C HN 0.618 nan 8.230 nan 0.000 0.513 181 H N 0.162 119.315 119.070 0.140 0.000 2.512 181 H HA 0.030 4.586 4.556 -0.000 0.000 0.279 181 H C 2.021 177.578 175.328 0.381 0.000 0.999 181 H CA 1.085 57.259 56.048 0.210 0.000 1.283 181 H CB 0.136 30.005 29.762 0.178 0.000 1.421 181 H HN 0.645 nan 8.280 nan 0.000 0.554 182 E N 0.724 121.178 120.200 0.423 0.000 2.094 182 E HA -0.041 4.308 4.350 -0.000 0.000 0.193 182 E C 1.803 178.605 176.600 0.336 0.000 0.950 182 E CA -0.035 56.588 56.400 0.373 0.000 0.842 182 E CB 0.481 30.261 29.700 0.133 0.000 0.816 182 E HN 0.309 nan 8.360 nan 0.000 0.465 183 Q N -0.793 119.084 119.800 0.128 0.000 2.119 183 Q HA -0.131 4.209 4.340 -0.000 0.000 0.201 183 Q C 0.603 176.365 176.000 -0.396 0.000 0.972 183 Q CA 1.276 56.984 55.803 -0.157 0.000 0.847 183 Q CB 0.167 28.739 28.738 -0.277 0.000 0.903 183 Q HN 0.394 nan 8.270 nan 0.000 0.433 184 Y N -0.637 119.701 120.300 0.064 0.000 2.706 184 Y HA 0.140 4.689 4.550 -0.000 0.000 0.255 184 Y C -0.036 175.916 175.900 0.087 0.000 1.163 184 Y CA -1.309 56.710 58.100 -0.135 0.000 1.174 184 Y CB 0.374 38.675 38.460 -0.265 0.000 1.200 184 Y HN 0.040 nan 8.280 nan 0.000 0.544 185 F N -0.526 119.557 119.950 0.220 0.000 2.589 185 F HA 0.150 4.677 4.527 -0.000 0.000 0.352 185 F C 1.075 177.069 175.800 0.322 0.000 1.168 185 F CA -0.575 57.520 58.000 0.158 0.000 1.353 185 F CB 0.427 39.481 39.000 0.089 0.000 1.116 185 F HN 0.137 nan 8.300 nan 0.000 0.608 186 D N -0.338 120.144 120.400 0.136 0.000 2.837 186 D HA -0.263 4.377 4.640 -0.000 0.000 0.195 186 D C 0.070 176.481 176.300 0.185 0.000 1.033 186 D CA 1.698 55.849 54.000 0.253 0.000 1.021 186 D CB -1.468 39.355 40.800 0.039 0.000 1.101 186 D HN 0.857 nan 8.370 nan 0.000 0.431 187 H N -1.473 117.640 119.070 0.072 0.000 2.437 187 H HA 0.544 5.099 4.556 -0.000 0.000 0.338 187 H C -0.129 175.159 175.328 -0.068 0.000 1.495 187 H CA 0.212 56.324 56.048 0.107 0.000 1.453 187 H CB 0.343 30.209 29.762 0.175 0.000 1.707 187 H HN -0.052 nan 8.280 nan 0.000 0.655 188 Y N -0.457 119.970 120.300 0.212 0.000 2.393 188 Y HA 0.377 4.927 4.550 -0.000 0.000 0.341 188 Y C -0.258 175.682 175.900 0.067 0.000 0.988 188 Y CA -0.584 57.589 58.100 0.122 0.000 1.078 188 Y CB 1.107 39.590 38.460 0.040 0.000 1.203 188 Y HN 0.292 nan 8.280 nan 0.000 0.453 189 I N 4.571 125.229 120.570 0.147 0.000 2.330 189 I HA 0.322 4.492 4.170 -0.000 0.000 0.286 189 I C 0.362 176.543 176.117 0.107 0.000 1.025 189 I CA -0.433 60.914 61.300 0.079 0.000 1.197 189 I CB 1.055 39.065 38.000 0.016 0.000 1.358 189 I HN 0.731 nan 8.210 nan 0.000 0.467 190 R N 4.951 125.505 120.500 0.090 0.000 3.853 190 R HA -0.325 4.015 4.340 -0.000 0.000 0.440 190 R C 1.178 177.555 176.300 0.129 0.000 0.241 190 R CA 2.108 58.255 56.100 0.077 0.000 1.395 190 R CB -1.298 29.032 30.300 0.051 0.000 0.984 190 R HN 0.730 nan 8.270 nan 0.000 0.570 191 A N 0.427 123.316 122.820 0.115 0.000 2.251 191 A HA 0.156 4.476 4.320 -0.000 0.000 0.209 191 A C -0.409 177.334 177.584 0.265 0.000 1.187 191 A CA 0.796 52.922 52.037 0.149 0.000 0.823 191 A CB -0.185 18.863 19.000 0.080 0.000 0.846 191 A HN 0.407 nan 8.150 nan 0.000 0.486 192 D N 0.104 120.638 120.400 0.225 0.000 2.264 192 D HA 0.152 4.791 4.640 -0.000 0.000 0.250 192 D C -0.509 175.881 176.300 0.149 0.000 1.113 192 D CA 0.125 54.235 54.000 0.184 0.000 0.871 192 D CB 0.400 41.264 40.800 0.106 0.000 1.167 192 D HN 0.493 nan 8.370 nan 0.000 0.447 193 H N 2.843 121.865 119.070 -0.080 0.000 2.782 193 H HA 0.224 4.780 4.556 -0.000 0.000 0.285 193 H C 0.107 175.285 175.328 -0.250 0.000 1.093 193 H CA -0.821 54.941 56.048 -0.476 0.000 1.410 193 H CB 0.495 30.097 29.762 -0.267 0.000 1.439 193 H HN 0.233 nan 8.280 nan 0.000 0.469 194 L N 5.171 126.313 121.223 -0.135 0.000 2.462 194 L HA -0.023 4.316 4.340 -0.000 0.000 0.272 194 L C 0.865 177.422 176.870 -0.522 0.000 1.166 194 L CA 0.011 54.752 54.840 -0.165 0.000 0.880 194 L CB 0.664 42.695 42.059 -0.046 0.000 1.142 194 L HN 0.673 nan 8.230 nan 0.000 0.473 195 S N 2.169 117.511 115.700 -0.597 0.000 2.690 195 S HA 0.228 4.698 4.470 -0.000 0.000 0.285 195 S C 0.457 174.800 174.600 -0.429 0.000 1.135 195 S CA -0.740 56.680 58.200 -1.299 0.000 1.020 195 S CB 0.983 63.727 63.200 -0.761 0.000 1.159 195 S HN 0.646 nan 8.310 nan 0.000 0.534 196 Q N -0.086 119.457 119.800 -0.428 0.000 2.415 196 Q HA 0.255 4.595 4.340 -0.000 0.000 0.206 196 Q C 0.895 176.800 176.000 -0.158 0.000 0.946 196 Q CA 0.307 56.002 55.803 -0.180 0.000 0.951 196 Q CB -0.272 28.186 28.738 -0.467 0.000 1.026 196 Q HN 1.126 nan 8.270 nan 0.000 0.510 197 G N 1.561 110.149 108.800 -0.353 0.000 2.295 197 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.287 197 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.287 197 G C -0.162 174.613 174.900 -0.208 0.000 1.055 197 G CA -0.092 44.630 45.100 -0.630 0.000 0.922 197 G HN 0.184 nan 8.290 nan 0.000 0.503 198 Q N -0.792 118.958 119.800 -0.082 0.000 2.312 198 Q HA 0.530 4.870 4.340 -0.000 0.000 0.236 198 Q C 1.703 177.747 176.000 0.073 0.000 0.965 198 Q CA 0.036 55.835 55.803 -0.007 0.000 0.894 198 Q CB 1.073 29.818 28.738 0.012 0.000 1.225 198 Q HN 0.921 nan 8.270 nan 0.000 0.478 199 I N -1.703 118.900 120.570 0.054 0.000 3.936 199 I HA 0.148 4.318 4.170 -0.000 0.000 0.330 199 I C 0.810 177.038 176.117 0.184 0.000 1.509 199 I CA -0.217 61.131 61.300 0.081 0.000 1.126 199 I CB -0.149 37.727 38.000 -0.206 0.000 1.115 199 I HN 0.489 nan 8.210 nan 0.000 0.424 200 N N 1.303 120.085 118.700 0.136 0.000 2.512 200 N HA -0.045 4.694 4.740 -0.000 0.000 0.183 200 N C 1.608 177.184 175.510 0.112 0.000 1.073 200 N CA 0.993 54.101 53.050 0.097 0.000 0.911 200 N CB -0.151 38.367 38.487 0.052 0.000 0.964 200 N HN 0.394 nan 8.380 nan 0.000 0.447 201 G N -1.398 107.505 108.800 0.172 0.000 3.284 201 G HA2 0.179 4.139 3.960 -0.000 0.000 0.236 201 G HA3 0.179 4.139 3.960 -0.000 0.000 0.236 201 G C -0.450 174.471 174.900 0.034 0.000 1.158 201 G CA -0.498 44.654 45.100 0.087 0.000 0.774 201 G HN 0.114 nan 8.290 nan 0.000 0.545 202 F N 0.815 120.752 119.950 -0.022 0.000 2.370 202 F HA 0.425 4.952 4.527 -0.000 0.000 0.324 202 F C -1.890 173.879 175.800 -0.052 0.000 1.116 202 F CA -2.479 55.495 58.000 -0.043 0.000 1.123 202 F CB 1.374 40.329 39.000 -0.075 0.000 1.238 202 F HN -0.147 nan 8.300 nan 0.000 0.536 203 P HA 0.130 nan 4.420 nan 0.000 0.271 203 P C -1.112 175.962 177.300 -0.376 0.000 1.216 203 P CA -0.376 62.671 63.100 -0.089 0.000 0.776 203 P CB 0.683 32.345 31.700 -0.063 0.000 0.881 204 S N 2.618 117.826 115.700 -0.821 0.000 2.525 204 S HA 0.330 4.799 4.470 -0.000 0.000 0.278 204 S C -0.828 173.611 174.600 -0.268 0.000 1.234 204 S CA -0.632 57.200 58.200 -0.614 0.000 1.058 204 S CB 0.259 62.892 63.200 -0.945 0.000 0.983 204 S HN 0.397 nan 8.310 nan 0.000 0.495 205 Y N 3.105 123.287 120.300 -0.197 0.000 2.425 205 Y HA 0.402 4.952 4.550 -0.000 0.000 0.347 205 Y C 0.324 176.181 175.900 -0.072 0.000 0.976 205 Y CA -0.642 57.400 58.100 -0.097 0.000 1.190 205 Y CB 0.545 39.001 38.460 -0.006 0.000 1.136 205 Y HN 0.677 nan 8.280 nan 0.000 0.517 206 R N 6.963 127.145 120.500 -0.529 0.000 2.265 206 R HA 0.243 4.583 4.340 -0.000 0.000 0.319 206 R C 0.690 176.731 176.300 -0.433 0.000 1.006 206 R CA -0.508 55.390 56.100 -0.336 0.000 0.880 206 R CB 1.215 31.381 30.300 -0.223 0.000 1.077 206 R HN 0.909 nan 8.270 nan 0.000 0.454 207 L N 2.725 123.845 121.223 -0.172 0.000 2.275 207 L HA -0.164 4.175 4.340 -0.000 0.000 0.215 207 L C 2.486 179.310 176.870 -0.078 0.000 1.119 207 L CA 1.289 56.088 54.840 -0.069 0.000 0.790 207 L CB -0.285 41.806 42.059 0.053 0.000 0.919 207 L HN 0.629 nan 8.230 nan 0.000 0.443 208 K N 1.329 121.679 120.400 -0.084 0.000 2.026 208 K HA -0.180 4.139 4.320 -0.000 0.000 0.208 208 K C 1.438 177.997 176.600 -0.069 0.000 1.048 208 K CA 1.919 58.174 56.287 -0.052 0.000 0.929 208 K CB 0.001 32.479 32.500 -0.036 0.000 0.713 208 K HN 0.592 nan 8.250 nan 0.000 0.439 209 N N -1.252 117.372 118.700 -0.126 0.000 2.184 209 N HA 0.136 4.876 4.740 -0.000 0.000 0.206 209 N C -0.101 175.323 175.510 -0.143 0.000 1.151 209 N CA 0.414 53.399 53.050 -0.109 0.000 0.878 209 N CB 0.887 39.319 38.487 -0.092 0.000 1.014 209 N HN 0.131 nan 8.380 nan 0.000 0.512 210 A N 1.273 123.938 122.820 -0.258 0.000 2.783 210 A HA -0.272 4.048 4.320 -0.000 0.000 0.292 210 A C 0.282 177.821 177.584 -0.074 0.000 1.495 210 A CA 1.403 53.324 52.037 -0.193 0.000 0.787 210 A CB -2.149 16.900 19.000 0.081 0.000 1.017 210 A HN 0.865 nan 8.150 nan 0.000 0.516 211 R N -1.789 118.505 120.500 -0.343 0.000 2.781 211 R HA 0.842 5.182 4.340 -0.000 0.000 0.269 211 R C -0.590 175.505 176.300 -0.342 0.000 1.025 211 R CA -1.225 54.734 56.100 -0.235 0.000 0.914 211 R CB 0.851 31.023 30.300 -0.214 0.000 1.236 211 R HN 0.285 nan 8.270 nan 0.000 0.465 212 L N 1.362 122.330 121.223 -0.424 0.000 2.439 212 L HA 0.295 4.635 4.340 -0.000 0.000 0.269 212 L C -0.093 176.639 176.870 -0.231 0.000 1.179 212 L CA -0.244 54.427 54.840 -0.281 0.000 0.828 212 L CB 0.528 42.389 42.059 -0.330 0.000 1.106 212 L HN 0.577 nan 8.230 nan 0.000 0.467 213 N N 1.954 120.547 118.700 -0.178 0.000 2.399 213 N HA 0.424 5.164 4.740 -0.000 0.000 0.280 213 N C -0.643 174.909 175.510 0.069 0.000 1.008 213 N CA -0.429 52.580 53.050 -0.069 0.000 0.894 213 N CB 2.209 40.665 38.487 -0.052 0.000 1.273 213 N HN 0.655 nan 8.380 nan 0.000 0.486 214 A N 1.747 124.614 122.820 0.077 0.000 2.407 214 A HA 0.174 4.494 4.320 -0.000 0.000 0.248 214 A C 1.579 179.232 177.584 0.116 0.000 1.082 214 A CA -0.395 51.705 52.037 0.105 0.000 0.785 214 A CB 0.413 19.432 19.000 0.032 0.000 1.020 214 A HN 0.507 nan 8.150 nan 0.000 0.489 215 V N 1.616 121.494 119.914 -0.060 0.000 2.278 215 V HA -0.288 3.832 4.120 -0.000 0.000 0.251 215 V C 2.187 177.841 176.094 -0.734 0.000 1.062 215 V CA 2.693 64.576 62.300 -0.696 0.000 1.038 215 V CB -1.228 30.167 31.823 -0.713 0.000 0.646 215 V HN 0.977 nan 8.190 nan 0.000 0.447 216 H N -1.051 117.725 119.070 -0.489 0.000 2.495 216 H HA -0.054 4.502 4.556 -0.000 0.000 0.287 216 H C 2.037 177.238 175.328 -0.211 0.000 1.033 216 H CA 1.219 57.022 56.048 -0.409 0.000 1.307 216 H CB -0.354 29.387 29.762 -0.034 0.000 1.401 216 H HN 0.445 nan 8.280 nan 0.000 0.555 217 D N 0.292 120.708 120.400 0.026 0.000 2.097 217 D HA -0.112 4.528 4.640 -0.000 0.000 0.197 217 D C 2.359 178.674 176.300 0.026 0.000 0.984 217 D CA 0.734 54.767 54.000 0.055 0.000 0.826 217 D CB 0.210 41.050 40.800 0.066 0.000 0.973 217 D HN 0.052 nan 8.370 nan 0.000 0.460 218 R N -0.321 120.177 120.500 -0.003 0.000 2.080 218 R HA -0.060 4.280 4.340 -0.000 0.000 0.236 218 R C 2.549 178.896 176.300 0.078 0.000 1.137 218 R CA 1.394 57.525 56.100 0.052 0.000 0.943 218 R CB -1.001 29.330 30.300 0.053 0.000 0.846 218 R HN 0.284 nan 8.270 nan 0.000 0.431 219 F N -0.111 119.661 119.950 -0.297 0.000 2.126 219 F HA -0.274 4.252 4.527 -0.000 0.000 0.299 219 F C 2.620 178.247 175.800 -0.288 0.000 1.096 219 F CA 1.101 58.806 58.000 -0.491 0.000 1.255 219 F CB -0.290 37.974 39.000 -1.227 0.000 0.997 219 F HN 0.165 nan 8.300 nan 0.000 0.479 220 R N 1.267 121.787 120.500 0.033 0.000 2.083 220 R HA -0.069 4.271 4.340 -0.000 0.000 0.237 220 R C 1.514 177.897 176.300 0.138 0.000 1.137 220 R CA 1.079 57.329 56.100 0.251 0.000 0.951 220 R CB -0.803 29.643 30.300 0.243 0.000 0.851 220 R HN 0.239 nan 8.270 nan 0.000 0.434 224 R N 1.993 122.492 120.500 -0.003 0.000 2.103 224 R HA -0.216 4.124 4.340 -0.000 0.000 0.242 224 R C 0.849 177.148 176.300 -0.001 0.000 1.142 224 R CA 2.521 58.616 56.100 -0.009 0.000 0.960 224 R CB -0.111 30.196 30.300 0.011 0.000 0.858 224 R HN 0.272 nan 8.270 nan 0.000 0.439 225 D N -0.199 120.208 120.400 0.013 0.000 2.349 225 D HA -0.046 4.594 4.640 -0.000 0.000 0.224 225 D C 1.092 177.396 176.300 0.007 0.000 1.029 225 D CA 1.113 55.120 54.000 0.012 0.000 0.879 225 D CB 0.362 41.175 40.800 0.021 0.000 0.906 225 D HN 0.454 nan 8.370 nan 0.000 0.528 226 T N -2.018 112.541 114.554 0.009 0.000 3.169 226 T HA 0.069 4.418 4.350 -0.000 0.000 0.250 226 T C 0.730 175.433 174.700 0.004 0.000 1.111 226 T CA -0.406 61.700 62.100 0.011 0.000 1.010 226 T CB -0.178 68.712 68.868 0.038 0.000 0.984 226 T HN 0.046 nan 8.240 nan 0.000 0.537 227 R N 0.110 120.608 120.500 -0.004 0.000 3.209 227 R HA -0.094 4.246 4.340 -0.000 0.000 0.252 227 R C 0.359 176.649 176.300 -0.016 0.000 0.958 227 R CA 0.285 56.379 56.100 -0.010 0.000 0.651 227 R CB -1.988 28.307 30.300 -0.008 0.000 1.142 227 R HN 0.705 nan 8.270 nan 0.000 0.441 228 G N -0.860 107.922 108.800 -0.030 0.000 2.733 228 G HA2 0.617 4.577 3.960 -0.000 0.000 0.288 228 G HA3 0.617 4.577 3.960 -0.000 0.000 0.288 228 G C -0.750 174.083 174.900 -0.111 0.000 1.373 228 G CA -0.659 44.406 45.100 -0.059 0.000 0.895 228 G HN 0.051 nan 8.290 nan 0.000 0.479 229 V N 2.955 122.759 119.914 -0.183 0.000 2.318 229 V HA 0.343 4.463 4.120 -0.000 0.000 0.271 229 V C -1.578 174.271 176.094 -0.409 0.000 1.030 229 V CA -1.134 61.026 62.300 -0.234 0.000 0.844 229 V CB 0.904 32.596 31.823 -0.219 0.000 1.015 229 V HN 0.638 nan 8.190 nan 0.000 0.460 230 P HA 0.229 nan 4.420 nan 0.000 0.272 230 P C -0.311 176.629 177.300 -0.600 0.000 1.240 230 P CA -0.304 62.578 63.100 -0.364 0.000 0.791 230 P CB 0.707 32.405 31.700 -0.003 0.000 0.978 231 F N -0.083 119.489 119.950 -0.631 0.000 2.440 231 F HA 0.320 4.847 4.527 -0.000 0.000 0.323 231 F C 1.545 176.996 175.800 -0.581 0.000 1.192 231 F CA -0.458 57.069 58.000 -0.788 0.000 1.252 231 F CB -0.008 38.218 39.000 -1.291 0.000 1.214 231 F HN 0.301 nan 8.300 nan 0.000 0.578 232 A N 0.885 123.607 122.820 -0.164 0.000 2.407 232 A HA 0.459 4.779 4.320 -0.000 0.000 0.248 232 A C -0.235 177.382 177.584 0.055 0.000 1.082 232 A CA -0.718 51.293 52.037 -0.042 0.000 0.785 232 A CB -0.055 18.925 19.000 -0.034 0.000 1.020 232 A HN 0.759 nan 8.150 nan 0.000 0.489 233 V N 1.101 121.100 119.914 0.141 0.000 2.763 233 V HA 0.515 4.635 4.120 -0.000 0.000 0.306 233 V C 1.265 177.254 176.094 -0.174 0.000 1.059 233 V CA 0.240 62.637 62.300 0.163 0.000 1.138 233 V CB 0.054 31.942 31.823 0.108 0.000 0.940 233 V HN 2.544 nan 8.190 nan 0.000 0.489 234 G N 2.736 111.364 108.800 -0.286 0.000 2.184 234 G HA2 -0.247 3.712 3.960 -0.000 0.000 0.264 234 G HA3 -0.247 3.712 3.960 -0.000 0.000 0.264 234 G C 0.381 175.247 174.900 -0.056 0.000 0.975 234 G CA 0.642 45.417 45.100 -0.542 0.000 0.642 234 G HN 2.002 nan 8.290 nan 0.000 0.536 235 S N -0.025 115.679 115.700 0.006 0.000 2.600 235 S HA 0.563 5.033 4.470 -0.000 0.000 0.265 235 S C -0.746 173.845 174.600 -0.015 0.000 1.325 235 S CA -0.490 57.686 58.200 -0.040 0.000 1.002 235 S CB 1.892 65.008 63.200 -0.139 0.000 0.921 235 S HN -0.001 nan 8.310 nan 0.000 0.554 236 P HA -0.067 nan 4.420 nan 0.000 0.218 236 P C 1.028 178.272 177.300 -0.094 0.000 1.148 236 P CA 1.173 64.251 63.100 -0.035 0.000 0.822 236 P CB 0.018 31.686 31.700 -0.054 0.000 0.784 237 E N -1.313 118.722 120.200 -0.274 0.000 2.051 237 E HA -0.121 4.229 4.350 -0.000 0.000 0.192 237 E C 1.776 178.270 176.600 -0.177 0.000 0.991 237 E CA 1.203 57.312 56.400 -0.484 0.000 0.799 237 E CB -0.804 28.101 29.700 -1.325 0.000 0.748 237 E HN 0.334 nan 8.360 nan 0.000 0.449 238 F N -0.435 119.377 119.950 -0.230 0.000 2.367 238 F HA -0.091 4.436 4.527 -0.000 0.000 0.298 238 F C 1.984 177.748 175.800 -0.061 0.000 1.094 238 F CA -0.238 57.616 58.000 -0.242 0.000 1.409 238 F CB 0.252 38.899 39.000 -0.588 0.000 1.064 238 F HN -0.074 nan 8.300 nan 0.000 0.528 239 V N 0.292 120.381 119.914 0.293 0.000 2.295 239 V HA -0.335 3.785 4.120 -0.000 0.000 0.246 239 V C 2.575 178.818 176.094 0.248 0.000 1.049 239 V CA 1.912 64.415 62.300 0.339 0.000 1.024 239 V CB -1.136 30.841 31.823 0.256 0.000 0.648 239 V HN 0.350 nan 8.190 nan 0.000 0.447 240 A N -0.182 122.729 122.820 0.151 0.000 1.883 240 A HA -0.218 4.102 4.320 -0.000 0.000 0.217 240 A C 2.178 179.845 177.584 0.138 0.000 1.186 240 A CA 2.189 54.294 52.037 0.113 0.000 0.624 240 A CB -0.649 18.361 19.000 0.017 0.000 0.822 240 A HN 0.451 nan 8.150 nan 0.000 0.444 241 L N 0.060 121.364 121.223 0.135 0.000 2.083 241 L HA -0.151 4.189 4.340 -0.000 0.000 0.209 241 L C 2.283 179.299 176.870 0.243 0.000 1.083 241 L CA 2.638 57.547 54.840 0.114 0.000 0.752 241 L CB -0.559 41.480 42.059 -0.034 0.000 0.899 241 L HN 0.626 nan 8.230 nan 0.000 0.433 242 E N -0.889 119.570 120.200 0.431 0.000 2.077 242 E HA -0.260 4.090 4.350 -0.000 0.000 0.193 242 E C 2.191 178.957 176.600 0.277 0.000 0.989 242 E CA 1.351 58.028 56.400 0.461 0.000 0.800 242 E CB -0.222 29.744 29.700 0.444 0.000 0.746 242 E HN 0.437 nan 8.360 nan 0.000 0.452 243 L N 0.449 121.825 121.223 0.256 0.000 2.012 243 L HA -0.200 4.140 4.340 -0.000 0.000 0.210 243 L C 2.237 179.243 176.870 0.226 0.000 1.073 243 L CA 1.945 56.926 54.840 0.234 0.000 0.748 243 L CB -0.989 41.223 42.059 0.256 0.000 0.891 243 L HN 0.272 nan 8.230 nan 0.000 0.431 244 Y N -0.652 119.684 120.300 0.059 0.000 2.145 244 Y HA -0.198 4.351 4.550 -0.000 0.000 0.286 244 Y C 2.338 178.209 175.900 -0.049 0.000 1.145 244 Y CA 2.147 60.176 58.100 -0.118 0.000 1.148 244 Y CB -0.549 37.684 38.460 -0.378 0.000 0.981 244 Y HN 0.021 nan 8.280 nan 0.000 0.507 245 V N 0.421 120.251 119.914 -0.139 0.000 2.427 245 V HA -0.283 3.837 4.120 -0.000 0.000 0.248 245 V C 2.666 178.692 176.094 -0.113 0.000 1.051 245 V CA 1.568 63.746 62.300 -0.202 0.000 1.048 245 V CB -1.565 30.299 31.823 0.068 0.000 0.666 245 V HN 0.558 nan 8.190 nan 0.000 0.456 246 A N 0.842 123.665 122.820 0.006 0.000 1.940 246 A HA -0.236 4.084 4.320 -0.000 0.000 0.219 246 A C 2.541 180.135 177.584 0.017 0.000 1.176 246 A CA 2.339 54.395 52.037 0.030 0.000 0.631 246 A CB -0.750 18.298 19.000 0.080 0.000 0.814 246 A HN 0.695 nan 8.150 nan 0.000 0.446 247 S N -0.390 115.321 115.700 0.018 0.000 2.453 247 S HA -0.100 4.369 4.470 -0.000 0.000 0.231 247 S C 1.779 176.483 174.600 0.175 0.000 1.005 247 S CA 0.893 59.159 58.200 0.109 0.000 0.949 247 S CB -0.430 62.885 63.200 0.192 0.000 0.774 247 S HN 0.614 nan 8.310 nan 0.000 0.510 248 R N 0.599 121.069 120.500 -0.051 0.000 2.280 248 R HA 0.095 4.435 4.340 -0.000 0.000 0.207 248 R C 1.798 178.080 176.300 -0.029 0.000 1.043 248 R CA 0.868 56.934 56.100 -0.057 0.000 1.006 248 R CB -0.343 29.814 30.300 -0.239 0.000 0.885 248 R HN 0.572 nan 8.270 nan 0.000 0.467 249 G N -0.074 108.718 108.800 -0.014 0.000 3.453 249 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.263 249 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.263 249 G C -0.212 174.692 174.900 0.007 0.000 1.060 249 G CA -0.496 44.598 45.100 -0.011 0.000 0.793 249 G HN 0.067 nan 8.290 nan 0.000 0.532 250 N N 1.299 120.018 118.700 0.030 0.000 2.411 250 N HA 0.312 5.052 4.740 -0.000 0.000 0.261 250 N C 1.403 176.917 175.510 0.006 0.000 1.248 250 N CA 1.515 54.582 53.050 0.028 0.000 0.885 250 N CB 1.069 39.589 38.487 0.054 0.000 1.062 250 N HN 0.399 nan 8.380 nan 0.000 0.471 251 G N 1.385 110.184 108.800 -0.002 0.000 2.259 251 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.217 251 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.217 251 G C 0.155 175.045 174.900 -0.016 0.000 1.001 251 G CA -0.362 44.732 45.100 -0.010 0.000 0.627 251 G HN 0.460 nan 8.290 nan 0.000 0.501 252 L N 1.996 123.211 121.223 -0.014 0.000 2.452 252 L HA 0.505 4.845 4.340 -0.000 0.000 0.267 252 L C 0.994 177.850 176.870 -0.023 0.000 1.188 252 L CA -0.348 54.481 54.840 -0.018 0.000 0.821 252 L CB 1.077 43.130 42.059 -0.009 0.000 1.102 252 L HN 0.189 nan 8.230 nan 0.000 0.470 253 S N 0.674 116.352 115.700 -0.037 0.000 2.580 253 S HA 0.183 4.653 4.470 -0.000 0.000 0.274 253 S C -0.076 174.501 174.600 -0.039 0.000 1.329 253 S CA -0.807 57.366 58.200 -0.046 0.000 1.036 253 S CB 1.392 64.551 63.200 -0.068 0.000 0.919 253 S HN 0.287 nan 8.310 nan 0.000 0.515 254 V N 2.795 122.685 119.914 -0.041 0.000 2.557 254 V HA -0.014 4.106 4.120 -0.000 0.000 0.301 254 V C 1.191 177.256 176.094 -0.047 0.000 1.026 254 V CA 0.969 63.248 62.300 -0.035 0.000 1.137 254 V CB 0.294 32.087 31.823 -0.051 0.000 0.917 254 V HN 0.980 nan 8.190 nan 0.000 0.484 255 E N 2.379 122.560 120.200 -0.032 0.000 2.572 255 E HA 0.204 4.554 4.350 -0.000 0.000 0.220 255 E C 1.036 177.611 176.600 -0.042 0.000 0.945 255 E CA 0.062 56.432 56.400 -0.050 0.000 1.070 255 E CB 0.956 30.633 29.700 -0.039 0.000 1.090 255 E HN 0.869 nan 8.360 nan 0.000 0.506 256 G N 3.171 111.954 108.800 -0.028 0.000 2.442 256 G HA2 0.170 4.130 3.960 -0.000 0.000 0.249 256 G HA3 0.170 4.130 3.960 -0.000 0.000 0.249 256 G C -2.481 172.390 174.900 -0.047 0.000 1.263 256 G CA -0.855 44.225 45.100 -0.034 0.000 0.846 256 G HN -0.067 nan 8.290 nan 0.000 0.555 257 P HA 0.177 nan 4.420 nan 0.000 0.287 257 P C 0.133 177.415 177.300 -0.030 0.000 1.281 257 P CA -0.268 62.807 63.100 -0.042 0.000 0.781 257 P CB 1.417 33.109 31.700 -0.013 0.000 0.903 258 S N 2.584 118.257 115.700 -0.045 0.000 2.669 258 S HA 0.491 4.961 4.470 -0.000 0.000 0.270 258 S C 0.068 174.702 174.600 0.057 0.000 1.225 258 S CA -0.686 57.517 58.200 0.004 0.000 0.991 258 S CB 0.702 63.904 63.200 0.003 0.000 0.987 258 S HN 0.241 nan 8.310 nan 0.000 0.552 259 V N 2.181 122.170 119.914 0.125 0.000 2.417 259 V HA 0.626 4.746 4.120 -0.000 0.000 0.291 259 V C 0.020 176.196 176.094 0.137 0.000 1.024 259 V CA -0.683 61.720 62.300 0.172 0.000 0.861 259 V CB 1.057 32.995 31.823 0.192 0.000 0.985 259 V HN 0.805 nan 8.190 nan 0.000 0.436 260 R N 2.684 123.234 120.500 0.084 0.000 2.855 260 R HA 0.475 4.815 4.340 -0.000 0.000 0.266 260 R C -0.363 175.959 176.300 0.036 0.000 1.034 260 R CA -0.885 55.246 56.100 0.053 0.000 0.944 260 R CB 1.556 31.862 30.300 0.009 0.000 1.219 260 R HN 0.848 nan 8.270 nan 0.000 0.474 261 N N 0.000 118.726 118.700 0.043 0.000 1.763 261 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 261 N CA 0.000 53.070 53.050 0.033 0.000 0.885 261 N CB 0.000 38.520 38.487 0.055 0.000 1.341 261 N HN 0.000 nan 8.380 nan 0.000 0.667