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 2g4o_1_B DATA FIRST_RESID 1 DATA SEQUENCE SKLAIIAGDG IGPEVTAEAV KVLDAVVPGV QKTSYDLGAR RFHATGEVLP DATA SEQUENCE DSVVAELRNH DAILLGAIGD PSVPSGVLER GLLLRLRFEL DHHINLRPAR DATA SEQUENCE LYPGVASPLS GNPGIDFVVV REGTEGPYTG NGGAIRVGTP NEVATEVSVN DATA SEQUENCE TAFGVRRVVA DAFERARRRR KHLTLVHKTN VLTFAGGLWL RTVDEVGECY DATA SEQUENCE PDVEVAYQHV DAATIHMITD PGRFDVIVTD NLFGDIITDL AAAVCGGIGL DATA SEQUENCE AASGNIDATR ANPSMFEPVH GSAPDIAGQG IADPTAAIMS VALLLSHLGE DATA SEQUENCE HDAAARVDRA VEAHLATRGS ERLATSDVGE RIAAAL 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 0.000 174.642 174.600 0.070 0.000 1.055 1 S CA 0.000 58.230 58.200 0.049 0.000 1.107 1 S CB 0.000 63.228 63.200 0.046 0.000 0.593 2 K N 1.651 122.110 120.400 0.099 0.000 2.263 2 K HA 0.593 4.913 4.320 0.001 0.000 0.272 2 K C -1.152 175.591 176.600 0.238 0.000 1.033 2 K CA -0.551 55.835 56.287 0.165 0.000 0.884 2 K CB 1.060 33.634 32.500 0.122 0.000 1.107 2 K HN 0.426 nan 8.250 nan 0.000 0.460 3 L N 3.135 124.487 121.223 0.214 0.000 2.296 3 L HA 0.583 4.924 4.340 0.001 0.000 0.286 3 L C -0.860 176.058 176.870 0.080 0.000 1.023 3 L CA -0.218 54.713 54.840 0.151 0.000 0.812 3 L CB 1.424 43.537 42.059 0.090 0.000 1.223 3 L HN 0.688 nan 8.230 nan 0.000 0.421 4 A N 6.283 129.061 122.820 -0.069 0.000 2.309 4 A HA 0.702 5.022 4.320 0.001 0.000 0.298 4 A C -0.533 177.054 177.584 0.004 0.000 1.165 4 A CA -0.321 51.595 52.037 -0.202 0.000 0.821 4 A CB 0.143 18.876 19.000 -0.445 0.000 1.102 4 A HN 0.727 nan 8.150 nan 0.000 0.500 5 I N 2.780 123.406 120.570 0.094 0.000 2.447 5 I HA 0.332 4.503 4.170 0.001 0.000 0.287 5 I C -0.837 175.359 176.117 0.131 0.000 1.023 5 I CA -0.069 61.280 61.300 0.081 0.000 1.083 5 I CB 1.703 39.733 38.000 0.050 0.000 1.245 5 I HN 0.525 nan 8.210 nan 0.000 0.434 6 I N 6.397 127.017 120.570 0.083 0.000 2.555 6 I HA 0.321 4.492 4.170 0.001 0.000 0.275 6 I C 1.137 177.282 176.117 0.048 0.000 1.082 6 I CA -0.168 61.179 61.300 0.080 0.000 1.167 6 I CB 1.522 39.542 38.000 0.033 0.000 1.312 6 I HN 0.699 nan 8.210 nan 0.000 0.493 7 A N 4.397 127.247 122.820 0.050 0.000 1.858 7 A HA 0.240 4.561 4.320 0.001 0.000 0.216 7 A C 1.683 179.289 177.584 0.037 0.000 1.190 7 A CA 1.710 53.770 52.037 0.039 0.000 0.617 7 A CB -0.635 18.386 19.000 0.035 0.000 0.827 7 A HN 0.955 nan 8.150 nan 0.000 0.443 8 G N -1.130 107.694 108.800 0.040 0.000 2.554 8 G HA2 -0.146 3.814 3.960 0.001 0.000 0.253 8 G HA3 -0.146 3.814 3.960 0.001 0.000 0.253 8 G C -0.678 174.246 174.900 0.040 0.000 1.172 8 G CA 0.262 45.383 45.100 0.036 0.000 0.950 8 G HN 0.585 nan 8.290 nan 0.000 0.557 9 D N 1.000 121.422 120.400 0.037 0.000 2.419 9 D HA 0.587 5.227 4.640 0.001 0.000 0.234 9 D C 1.163 177.488 176.300 0.041 0.000 1.014 9 D CA 1.198 55.223 54.000 0.042 0.000 0.919 9 D CB 0.920 41.743 40.800 0.038 0.000 1.366 9 D HN 1.692 nan 8.370 nan 0.000 0.490 10 G N 1.294 110.118 108.800 0.041 0.000 2.665 10 G HA2 -0.353 3.607 3.960 0.001 0.000 0.326 10 G HA3 -0.353 3.607 3.960 0.001 0.000 0.326 10 G C 1.107 176.025 174.900 0.029 0.000 1.231 10 G CA 0.914 46.035 45.100 0.033 0.000 0.992 10 G HN 0.745 nan 8.290 nan 0.000 0.549 11 I N 0.528 121.115 120.570 0.027 0.000 3.564 11 I HA 0.433 4.603 4.170 0.001 0.000 0.294 11 I C 2.241 178.386 176.117 0.046 0.000 1.289 11 I CA 1.284 62.597 61.300 0.023 0.000 1.325 11 I CB -0.578 37.419 38.000 -0.004 0.000 1.039 11 I HN 0.612 nan 8.210 nan 0.000 0.474 12 G N 2.817 111.650 108.800 0.056 0.000 2.586 12 G HA2 -0.206 3.754 3.960 0.001 0.000 0.218 12 G HA3 -0.206 3.754 3.960 0.001 0.000 0.218 12 G C -0.385 174.543 174.900 0.047 0.000 1.216 12 G CA 1.379 46.515 45.100 0.059 0.000 0.786 12 G HN 0.374 nan 8.290 nan 0.000 0.583 13 P HA -0.121 nan 4.420 nan 0.000 0.216 13 P C 1.727 179.041 177.300 0.024 0.000 1.157 13 P CA 1.716 64.832 63.100 0.028 0.000 0.880 13 P CB -0.086 31.628 31.700 0.024 0.000 0.791 14 E N -0.729 119.485 120.200 0.022 0.000 2.047 14 E HA -0.123 4.227 4.350 0.001 0.000 0.191 14 E C 1.967 178.577 176.600 0.016 0.000 0.987 14 E CA 1.727 58.136 56.400 0.014 0.000 0.799 14 E CB -0.561 29.143 29.700 0.007 0.000 0.752 14 E HN 0.205 nan 8.360 nan 0.000 0.449 15 V N -1.136 118.798 119.914 0.033 0.000 2.649 15 V HA -0.080 4.040 4.120 0.001 0.000 0.248 15 V C 2.065 178.182 176.094 0.039 0.000 1.054 15 V CA 1.596 63.922 62.300 0.043 0.000 1.073 15 V CB -0.567 31.313 31.823 0.094 0.000 0.699 15 V HN 0.074 nan 8.190 nan 0.000 0.463 16 T N 1.421 115.999 114.554 0.040 0.000 2.821 16 T HA 0.002 4.352 4.350 0.001 0.000 0.267 16 T C 2.205 176.916 174.700 0.019 0.000 1.046 16 T CA 1.798 63.916 62.100 0.030 0.000 1.139 16 T CB -0.536 68.351 68.868 0.032 0.000 0.871 16 T HN 0.751 nan 8.240 nan 0.000 0.454 17 A N 1.981 124.810 122.820 0.015 0.000 1.908 17 A HA -0.167 4.153 4.320 0.001 0.000 0.218 17 A C 2.328 179.913 177.584 0.001 0.000 1.181 17 A CA 1.363 53.404 52.037 0.007 0.000 0.627 17 A CB -0.369 18.634 19.000 0.005 0.000 0.818 17 A HN 0.338 nan 8.150 nan 0.000 0.445 18 E N 0.018 120.217 120.200 -0.002 0.000 2.072 18 E HA -0.102 4.249 4.350 0.001 0.000 0.191 18 E C 2.330 178.923 176.600 -0.012 0.000 0.985 18 E CA 1.302 57.694 56.400 -0.013 0.000 0.801 18 E CB -0.813 28.873 29.700 -0.022 0.000 0.750 18 E HN 0.583 nan 8.360 nan 0.000 0.452 19 A N 1.168 123.986 122.820 -0.002 0.000 1.930 19 A HA -0.111 4.210 4.320 0.001 0.000 0.217 19 A C 2.636 180.218 177.584 -0.003 0.000 1.175 19 A CA 1.306 53.341 52.037 -0.003 0.000 0.627 19 A CB -0.650 18.354 19.000 0.007 0.000 0.815 19 A HN 0.127 nan 8.150 nan 0.000 0.443 20 V N 0.728 120.644 119.914 0.002 0.000 2.295 20 V HA -0.300 3.820 4.120 0.001 0.000 0.246 20 V C 2.591 178.684 176.094 -0.002 0.000 1.049 20 V CA 2.404 64.706 62.300 0.004 0.000 1.024 20 V CB -0.672 31.155 31.823 0.008 0.000 0.648 20 V HN 0.734 nan 8.190 nan 0.000 0.447 21 K N 0.224 120.621 120.400 -0.005 0.000 2.044 21 K HA -0.207 4.113 4.320 0.001 0.000 0.210 21 K C 2.039 178.631 176.600 -0.012 0.000 1.049 21 K CA 2.205 58.486 56.287 -0.009 0.000 0.927 21 K CB -0.319 32.174 32.500 -0.013 0.000 0.713 21 K HN 0.362 nan 8.250 nan 0.000 0.443 22 V N 1.883 121.787 119.914 -0.016 0.000 2.407 22 V HA -0.246 3.874 4.120 0.001 0.000 0.248 22 V C 2.397 178.482 176.094 -0.015 0.000 1.055 22 V CA 1.560 63.848 62.300 -0.020 0.000 1.049 22 V CB -0.578 31.229 31.823 -0.026 0.000 0.662 22 V HN 0.380 nan 8.190 nan 0.000 0.455 23 L N 2.195 123.411 121.223 -0.012 0.000 1.988 23 L HA -0.159 4.181 4.340 0.001 0.000 0.207 23 L C 2.031 178.897 176.870 -0.007 0.000 1.071 23 L CA 2.638 57.471 54.840 -0.011 0.000 0.744 23 L CB -1.064 40.990 42.059 -0.007 0.000 0.893 23 L HN 0.589 nan 8.230 nan 0.000 0.433 24 D N -0.304 120.094 120.400 -0.003 0.000 2.363 24 D HA 0.032 4.672 4.640 0.001 0.000 0.226 24 D C 1.495 177.794 176.300 -0.002 0.000 1.020 24 D CA 0.820 54.821 54.000 -0.000 0.000 0.892 24 D CB -0.410 40.393 40.800 0.004 0.000 0.900 24 D HN 0.391 nan 8.370 nan 0.000 0.531 25 A N 0.368 123.184 122.820 -0.006 0.000 2.302 25 A HA 0.375 4.695 4.320 0.001 0.000 0.219 25 A C 1.509 179.088 177.584 -0.007 0.000 1.243 25 A CA 0.527 52.560 52.037 -0.007 0.000 0.856 25 A CB -0.308 18.686 19.000 -0.010 0.000 0.893 25 A HN 0.389 nan 8.150 nan 0.000 0.491 26 V N -5.835 114.075 119.914 -0.007 0.000 3.356 26 V HA 0.383 4.504 4.120 0.001 0.000 0.274 26 V C -0.281 175.810 176.094 -0.004 0.000 1.631 26 V CA -0.013 62.283 62.300 -0.006 0.000 1.025 26 V CB 0.264 32.082 31.823 -0.009 0.000 0.840 26 V HN -0.024 nan 8.190 nan 0.000 0.419 27 V N 3.170 123.082 119.914 -0.004 0.000 2.524 27 V HA 0.493 4.613 4.120 0.001 0.000 0.297 27 V C -1.425 174.670 176.094 0.002 0.000 1.035 27 V CA -0.835 61.464 62.300 -0.001 0.000 0.867 27 V CB 2.444 34.266 31.823 -0.002 0.000 1.004 27 V HN 0.154 nan 8.190 nan 0.000 0.426 28 P HA -0.037 nan 4.420 nan 0.000 0.210 28 P C 0.992 178.296 177.300 0.007 0.000 1.191 28 P CA 1.220 64.322 63.100 0.004 0.000 0.917 28 P CB 0.271 31.972 31.700 0.002 0.000 0.778 29 G N 0.706 109.511 108.800 0.009 0.000 3.717 29 G HA2 0.324 4.285 3.960 0.001 0.000 0.258 29 G HA3 0.324 4.285 3.960 0.001 0.000 0.258 29 G C -0.202 174.711 174.900 0.021 0.000 1.088 29 G CA -0.210 44.898 45.100 0.013 0.000 1.737 29 G HN 0.087 nan 8.290 nan 0.000 0.648 30 V N 1.470 121.397 119.914 0.023 0.000 2.372 30 V HA 0.112 4.233 4.120 0.001 0.000 0.261 30 V C 0.178 176.298 176.094 0.044 0.000 1.055 30 V CA -0.312 62.008 62.300 0.034 0.000 0.930 30 V CB 0.638 32.479 31.823 0.030 0.000 1.031 30 V HN 0.630 nan 8.190 nan 0.000 0.479 31 Q N 5.087 124.922 119.800 0.059 0.000 2.423 31 Q HA 0.326 4.667 4.340 0.001 0.000 0.235 31 Q C -0.424 175.636 176.000 0.100 0.000 1.100 31 Q CA -0.059 55.784 55.803 0.066 0.000 0.908 31 Q CB 0.644 29.419 28.738 0.062 0.000 1.312 31 Q HN 0.587 nan 8.270 nan 0.000 0.497 32 K N 1.687 122.132 120.400 0.074 0.000 2.172 32 K HA 0.412 4.732 4.320 0.001 0.000 0.276 32 K C -0.426 176.212 176.600 0.063 0.000 1.013 32 K CA -0.291 56.039 56.287 0.073 0.000 0.913 32 K CB 1.328 33.851 32.500 0.039 0.000 1.055 32 K HN 0.323 nan 8.250 nan 0.000 0.461 33 T N 1.050 115.638 114.554 0.056 0.000 2.824 33 T HA 0.246 4.596 4.350 0.001 0.000 0.282 33 T C -0.446 174.156 174.700 -0.163 0.000 0.993 33 T CA -0.728 61.349 62.100 -0.039 0.000 0.967 33 T CB 1.529 70.450 68.868 0.087 0.000 0.960 33 T HN 0.351 nan 8.240 nan 0.000 0.441 34 S N 2.042 117.592 115.700 -0.250 0.000 2.562 34 S HA 0.537 5.007 4.470 0.001 0.000 0.275 34 S C -1.148 173.172 174.600 -0.465 0.000 1.281 34 S CA -0.519 57.557 58.200 -0.208 0.000 1.045 34 S CB 0.249 63.382 63.200 -0.112 0.000 0.962 34 S HN 0.572 nan 8.310 nan 0.000 0.503 35 Y N 0.986 121.274 120.300 -0.020 0.000 2.326 35 Y HA 0.230 4.781 4.550 0.001 0.000 0.329 35 Y C -0.127 175.772 175.900 -0.002 0.000 0.973 35 Y CA -1.114 56.979 58.100 -0.012 0.000 1.162 35 Y CB 1.198 39.641 38.460 -0.029 0.000 1.147 35 Y HN 0.534 nan 8.280 nan 0.000 0.456 36 D N 4.976 125.446 120.400 0.118 0.000 2.455 36 D HA 0.286 4.926 4.640 0.001 0.000 0.234 36 D C -1.129 175.239 176.300 0.114 0.000 1.224 36 D CA 0.496 54.550 54.000 0.090 0.000 0.999 36 D CB -0.142 40.692 40.800 0.058 0.000 1.072 36 D HN 0.468 nan 8.370 nan 0.000 0.514 37 L N 2.895 124.179 121.223 0.101 0.000 2.381 37 L HA 0.817 5.157 4.340 0.001 0.000 0.268 37 L C 0.897 177.792 176.870 0.043 0.000 0.997 37 L CA -0.503 54.379 54.840 0.069 0.000 0.818 37 L CB 2.102 44.190 42.059 0.048 0.000 1.310 37 L HN 0.575 nan 8.230 nan 0.000 0.416 38 G N 0.965 109.783 108.800 0.030 0.000 2.341 38 G HA2 0.027 3.988 3.960 0.001 0.000 0.196 38 G HA3 0.027 3.988 3.960 0.001 0.000 0.196 38 G C 0.385 175.305 174.900 0.033 0.000 1.231 38 G CA 0.165 45.272 45.100 0.012 0.000 1.155 38 G HN 0.800 nan 8.290 nan 0.000 0.529 39 A N -0.195 122.643 122.820 0.031 0.000 1.877 39 A HA 0.050 4.370 4.320 0.001 0.000 0.216 39 A C 2.377 180.013 177.584 0.086 0.000 1.186 39 A CA 2.394 54.450 52.037 0.030 0.000 0.620 39 A CB -0.580 18.482 19.000 0.103 0.000 0.822 39 A HN 0.727 nan 8.150 nan 0.000 0.443 40 R N -0.978 119.595 120.500 0.122 0.000 2.115 40 R HA -0.242 4.098 4.340 0.001 0.000 0.239 40 R C 2.512 178.872 176.300 0.100 0.000 1.133 40 R CA 2.114 58.289 56.100 0.124 0.000 0.935 40 R CB -0.378 29.974 30.300 0.086 0.000 0.853 40 R HN 0.536 nan 8.270 nan 0.000 0.433 41 R N 0.505 121.056 120.500 0.086 0.000 2.073 41 R HA -0.171 4.169 4.340 0.001 0.000 0.234 41 R C 2.020 178.371 176.300 0.086 0.000 1.134 41 R CA 1.660 57.808 56.100 0.081 0.000 0.952 41 R CB -0.857 29.495 30.300 0.087 0.000 0.850 41 R HN 0.204 nan 8.270 nan 0.000 0.433 42 F N 0.987 120.888 119.950 -0.081 0.000 2.043 42 F HA -0.268 4.259 4.527 0.001 0.000 0.297 42 F C 2.092 177.834 175.800 -0.097 0.000 1.121 42 F CA 2.202 60.120 58.000 -0.137 0.000 1.199 42 F CB -0.745 38.092 39.000 -0.272 0.000 0.968 42 F HN 0.174 nan 8.300 nan 0.000 0.478 43 H N 0.020 118.982 119.070 -0.181 0.000 2.353 43 H HA -0.005 4.551 4.556 0.001 0.000 0.300 43 H C 2.412 177.625 175.328 -0.192 0.000 1.090 43 H CA 1.314 57.197 56.048 -0.276 0.000 1.327 43 H CB -1.148 28.565 29.762 -0.082 0.000 1.383 43 H HN 0.387 nan 8.280 nan 0.000 0.508 44 A N 0.255 123.089 122.820 0.024 0.000 1.908 44 A HA -0.181 4.140 4.320 0.001 0.000 0.218 44 A C 2.407 179.973 177.584 -0.031 0.000 1.181 44 A CA 3.043 55.082 52.037 0.003 0.000 0.627 44 A CB -0.465 18.551 19.000 0.027 0.000 0.818 44 A HN 0.617 nan 8.150 nan 0.000 0.445 45 T N -7.703 106.819 114.554 -0.053 0.000 3.051 45 T HA 0.455 4.806 4.350 0.001 0.000 0.254 45 T C 1.475 176.140 174.700 -0.057 0.000 0.916 45 T CA 1.111 63.190 62.100 -0.035 0.000 0.894 45 T CB 0.418 69.292 68.868 0.010 0.000 1.251 45 T HN 1.830 nan 8.240 nan 0.000 0.517 46 G N 1.513 110.242 108.800 -0.118 0.000 2.213 46 G HA2 -0.206 3.754 3.960 0.001 0.000 0.236 46 G HA3 -0.206 3.754 3.960 0.001 0.000 0.236 46 G C -0.191 174.825 174.900 0.195 0.000 0.991 46 G CA 0.038 45.107 45.100 -0.052 0.000 0.629 46 G HN 0.685 nan 8.290 nan 0.000 0.517 47 E N -0.008 120.275 120.200 0.138 0.000 2.354 47 E HA 0.492 4.843 4.350 0.001 0.000 0.269 47 E C 1.084 177.779 176.600 0.159 0.000 1.036 47 E CA 0.019 56.496 56.400 0.129 0.000 0.876 47 E CB 1.880 31.628 29.700 0.081 0.000 1.009 47 E HN 0.127 nan 8.360 nan 0.000 0.416 48 V N 2.531 122.501 119.914 0.093 0.000 2.840 48 V HA 0.091 4.211 4.120 0.001 0.000 0.234 48 V C -0.092 176.006 176.094 0.007 0.000 1.159 48 V CA 0.068 62.384 62.300 0.026 0.000 1.194 48 V CB 0.274 32.071 31.823 -0.043 0.000 0.971 48 V HN 0.420 nan 8.190 nan 0.000 0.494 49 L N 2.130 123.357 121.223 0.006 0.000 2.487 49 L HA 0.558 4.899 4.340 0.001 0.000 0.261 49 L C -3.007 173.866 176.870 0.006 0.000 1.223 49 L CA -1.547 53.291 54.840 -0.004 0.000 0.883 49 L CB 0.606 42.648 42.059 -0.029 0.000 1.065 49 L HN 0.088 nan 8.230 nan 0.000 0.488 50 P HA 0.225 nan 4.420 nan 0.000 0.269 50 P C 0.275 177.586 177.300 0.018 0.000 1.215 50 P CA -0.038 63.077 63.100 0.025 0.000 0.780 50 P CB 0.866 32.589 31.700 0.038 0.000 0.898 51 D N 0.389 120.800 120.400 0.018 0.000 2.117 51 D HA -0.132 4.508 4.640 0.001 0.000 0.197 51 D C 1.782 178.094 176.300 0.021 0.000 0.987 51 D CA 1.729 55.739 54.000 0.015 0.000 0.829 51 D CB -0.447 40.363 40.800 0.017 0.000 0.961 51 D HN 0.408 nan 8.370 nan 0.000 0.460 52 S N 0.388 116.106 115.700 0.030 0.000 2.407 52 S HA -0.155 4.316 4.470 0.001 0.000 0.235 52 S C 2.251 176.881 174.600 0.051 0.000 1.036 52 S CA 0.973 59.198 58.200 0.041 0.000 1.013 52 S CB -0.662 62.566 63.200 0.047 0.000 0.820 52 S HN 0.102 nan 8.310 nan 0.000 0.476 53 V N 1.131 121.070 119.914 0.041 0.000 2.446 53 V HA -0.040 4.080 4.120 0.001 0.000 0.244 53 V C 2.531 178.607 176.094 -0.030 0.000 1.039 53 V CA 1.059 63.378 62.300 0.032 0.000 1.045 53 V CB -0.577 31.261 31.823 0.025 0.000 0.681 53 V HN 0.410 nan 8.190 nan 0.000 0.459 54 V N 0.712 120.609 119.914 -0.028 0.000 2.287 54 V HA -0.298 3.823 4.120 0.001 0.000 0.248 54 V C 2.757 178.847 176.094 -0.007 0.000 1.053 54 V CA 2.218 64.496 62.300 -0.037 0.000 1.027 54 V CB -1.124 30.685 31.823 -0.023 0.000 0.646 54 V HN 0.560 nan 8.190 nan 0.000 0.447 55 A N -0.833 121.996 122.820 0.015 0.000 1.940 55 A HA -0.275 4.045 4.320 0.001 0.000 0.219 55 A C 2.198 179.814 177.584 0.053 0.000 1.176 55 A CA 2.028 54.084 52.037 0.031 0.000 0.631 55 A CB -0.496 18.523 19.000 0.032 0.000 0.814 55 A HN 0.626 nan 8.150 nan 0.000 0.446 56 E N -0.416 119.829 120.200 0.074 0.000 2.077 56 E HA -0.138 4.213 4.350 0.001 0.000 0.193 56 E C 1.938 178.661 176.600 0.206 0.000 0.989 56 E CA 1.060 57.550 56.400 0.149 0.000 0.800 56 E CB -0.218 29.620 29.700 0.231 0.000 0.746 56 E HN 0.641 nan 8.360 nan 0.000 0.452 57 L N 0.459 121.720 121.223 0.063 0.000 2.046 57 L HA -0.184 4.157 4.340 0.001 0.000 0.208 57 L C 2.492 179.467 176.870 0.174 0.000 1.077 57 L CA 1.018 55.892 54.840 0.058 0.000 0.747 57 L CB -0.306 41.667 42.059 -0.143 0.000 0.896 57 L HN 0.074 nan 8.230 nan 0.000 0.432 58 R N 0.057 120.614 120.500 0.095 0.000 2.200 58 R HA -0.135 4.206 4.340 0.001 0.000 0.234 58 R C 1.006 177.357 176.300 0.084 0.000 1.127 58 R CA 0.910 57.060 56.100 0.083 0.000 0.989 58 R CB -0.468 29.862 30.300 0.050 0.000 0.869 58 R HN 0.417 nan 8.270 nan 0.000 0.459 59 N N 0.426 119.166 118.700 0.067 0.000 2.362 59 N HA 0.007 4.747 4.740 0.001 0.000 0.204 59 N C -0.259 175.131 175.510 -0.200 0.000 1.166 59 N CA 0.460 53.481 53.050 -0.048 0.000 0.831 59 N CB 0.102 38.532 38.487 -0.095 0.000 1.008 59 N HN 0.304 nan 8.380 nan 0.000 0.472 60 H N -0.895 118.221 119.070 0.077 0.000 2.754 60 H HA 0.243 4.800 4.556 0.000 0.000 0.352 60 H C 0.192 175.574 175.328 0.090 0.000 1.213 60 H CA -0.522 55.580 56.048 0.089 0.000 1.244 60 H CB 1.861 31.687 29.762 0.108 0.000 1.843 60 H HN -0.026 nan 8.280 nan 0.000 0.587 61 D N -0.235 120.300 120.400 0.225 0.000 2.338 61 D HA 0.240 4.880 4.640 0.001 0.000 0.208 61 D C 0.426 176.851 176.300 0.209 0.000 0.997 61 D CA 0.429 54.533 54.000 0.173 0.000 0.880 61 D CB 0.968 41.844 40.800 0.126 0.000 0.980 61 D HN 0.495 nan 8.370 nan 0.000 0.509 62 A N 0.069 123.019 122.820 0.217 0.000 2.593 62 A HA 0.698 5.019 4.320 0.001 0.000 0.290 62 A C -1.508 176.182 177.584 0.176 0.000 1.126 62 A CA -0.610 51.571 52.037 0.239 0.000 0.695 62 A CB 1.296 20.450 19.000 0.257 0.000 1.290 62 A HN -0.008 nan 8.150 nan 0.000 0.414 63 I N 0.721 121.394 120.570 0.171 0.000 2.436 63 I HA 0.451 4.621 4.170 0.001 0.000 0.289 63 I C -1.035 175.156 176.117 0.123 0.000 1.010 63 I CA -0.655 60.693 61.300 0.080 0.000 1.098 63 I CB 1.852 39.858 38.000 0.009 0.000 1.266 63 I HN 0.568 nan 8.210 nan 0.000 0.434 64 L N 7.834 129.108 121.223 0.085 0.000 2.296 64 L HA 0.692 5.033 4.340 0.001 0.000 0.286 64 L C -1.469 175.426 176.870 0.041 0.000 1.023 64 L CA -0.190 54.701 54.840 0.086 0.000 0.812 64 L CB 1.467 43.569 42.059 0.072 0.000 1.223 64 L HN 0.616 nan 8.230 nan 0.000 0.421 65 L N 4.222 125.458 121.223 0.022 0.000 2.362 65 L HA 0.798 5.138 4.340 0.001 0.000 0.271 65 L C 0.543 177.409 176.870 -0.006 0.000 1.002 65 L CA -0.099 54.740 54.840 -0.002 0.000 0.818 65 L CB 2.094 44.133 42.059 -0.034 0.000 1.298 65 L HN 0.738 nan 8.230 nan 0.000 0.420 66 G N 2.590 111.393 108.800 0.005 0.000 2.724 66 G HA2 0.611 4.571 3.960 0.001 0.000 0.217 66 G HA3 0.611 4.571 3.960 0.001 0.000 0.217 66 G C -0.136 174.770 174.900 0.010 0.000 1.251 66 G CA 0.550 45.660 45.100 0.017 0.000 0.867 66 G HN 0.924 nan 8.290 nan 0.000 0.590 67 A N -1.152 121.681 122.820 0.021 0.000 2.597 67 A HA 0.603 4.923 4.320 0.001 0.000 0.292 67 A C -1.957 175.634 177.584 0.011 0.000 1.057 67 A CA -0.496 51.550 52.037 0.016 0.000 0.674 67 A CB 0.931 19.966 19.000 0.057 0.000 1.278 67 A HN 0.233 nan 8.150 nan 0.000 0.416 68 I N 0.422 120.989 120.570 -0.005 0.000 2.647 68 I HA 0.831 5.002 4.170 0.001 0.000 0.295 68 I C 0.428 176.535 176.117 -0.017 0.000 1.078 68 I CA 0.277 61.569 61.300 -0.014 0.000 1.048 68 I CB 1.189 39.167 38.000 -0.037 0.000 1.239 68 I HN 1.710 nan 8.210 nan 0.000 0.421 69 G N 4.137 112.929 108.800 -0.014 0.000 2.521 69 G HA2 0.214 4.174 3.960 0.001 0.000 0.589 69 G HA3 0.214 4.174 3.960 0.001 0.000 0.589 69 G C -2.056 172.849 174.900 0.009 0.000 1.501 69 G CA -0.880 44.209 45.100 -0.019 0.000 0.887 69 G HN 0.652 nan 8.290 nan 0.000 0.654 70 D N 2.047 122.456 120.400 0.016 0.000 2.947 70 D HA 0.672 5.312 4.640 0.001 0.000 0.224 70 D C -1.382 174.948 176.300 0.050 0.000 1.230 70 D CA -1.368 52.660 54.000 0.048 0.000 0.871 70 D CB 2.846 43.702 40.800 0.093 0.000 1.671 70 D HN 0.105 nan 8.370 nan 0.000 0.507 71 P HA -0.257 nan 4.420 nan 0.000 0.218 71 P C 1.412 178.760 177.300 0.080 0.000 1.154 71 P CA 1.358 64.485 63.100 0.045 0.000 0.872 71 P CB 0.083 31.804 31.700 0.035 0.000 0.790 72 S N -1.021 114.749 115.700 0.116 0.000 2.441 72 S HA -0.184 4.287 4.470 0.001 0.000 0.249 72 S C 0.798 175.575 174.600 0.295 0.000 1.097 72 S CA 1.513 59.839 58.200 0.209 0.000 1.080 72 S CB -1.135 62.252 63.200 0.313 0.000 0.914 72 S HN -0.048 nan 8.310 nan 0.000 0.464 73 V N 2.932 122.957 119.914 0.185 0.000 2.472 73 V HA 0.467 4.587 4.120 0.001 0.000 0.290 73 V C -2.298 173.797 176.094 0.001 0.000 1.037 73 V CA -2.147 60.202 62.300 0.081 0.000 0.908 73 V CB 1.085 32.833 31.823 -0.125 0.000 0.985 73 V HN 0.246 nan 8.190 nan 0.000 0.454 74 P HA 0.105 nan 4.420 nan 0.000 0.265 74 P C -0.007 177.257 177.300 -0.061 0.000 1.193 74 P CA 0.056 63.146 63.100 -0.016 0.000 0.765 74 P CB 0.256 31.953 31.700 -0.005 0.000 0.823 75 S N 2.392 118.070 115.700 -0.037 0.000 2.810 75 S HA 0.145 4.615 4.470 0.001 0.000 0.329 75 S C 1.715 176.273 174.600 -0.069 0.000 1.231 75 S CA 1.309 59.480 58.200 -0.047 0.000 1.042 75 S CB -0.819 62.362 63.200 -0.032 0.000 0.756 75 S HN 0.951 nan 8.310 nan 0.000 0.504 76 G N 1.866 110.616 108.800 -0.082 0.000 2.304 76 G HA2 -0.319 3.641 3.960 0.001 0.000 0.252 76 G HA3 -0.319 3.641 3.960 0.001 0.000 0.252 76 G C 0.891 175.719 174.900 -0.121 0.000 1.014 76 G CA 0.221 45.266 45.100 -0.091 0.000 0.619 76 G HN 0.652 nan 8.290 nan 0.000 0.525 77 V N 0.761 120.575 119.914 -0.167 0.000 2.392 77 V HA -0.131 3.989 4.120 0.001 0.000 0.249 77 V C 2.748 178.697 176.094 -0.240 0.000 1.059 77 V CA 2.572 64.728 62.300 -0.240 0.000 1.051 77 V CB -0.275 31.296 31.823 -0.420 0.000 0.658 77 V HN 0.521 nan 8.190 nan 0.000 0.455 78 L N -1.389 119.702 121.223 -0.220 0.000 2.316 78 L HA 0.058 4.399 4.340 0.001 0.000 0.207 78 L C 2.410 179.200 176.870 -0.133 0.000 1.070 78 L CA 0.450 55.182 54.840 -0.180 0.000 0.820 78 L CB -0.448 41.510 42.059 -0.168 0.000 0.992 78 L HN 0.217 nan 8.230 nan 0.000 0.466 79 E N 0.642 120.768 120.200 -0.123 0.000 2.051 79 E HA -0.166 4.184 4.350 0.001 0.000 0.192 79 E C 2.250 178.778 176.600 -0.121 0.000 0.991 79 E CA 1.295 57.627 56.400 -0.113 0.000 0.799 79 E CB -0.072 29.567 29.700 -0.102 0.000 0.748 79 E HN 0.293 nan 8.360 nan 0.000 0.449 80 R N -0.499 119.936 120.500 -0.108 0.000 2.052 80 R HA 0.061 4.402 4.340 0.001 0.000 0.226 80 R C 2.426 178.672 176.300 -0.090 0.000 1.145 80 R CA 1.268 57.314 56.100 -0.089 0.000 0.952 80 R CB -0.477 29.788 30.300 -0.059 0.000 0.847 80 R HN 0.274 nan 8.270 nan 0.000 0.431 81 G N 0.201 108.946 108.800 -0.092 0.000 2.712 81 G HA2 -0.081 3.880 3.960 0.001 0.000 0.212 81 G HA3 -0.081 3.880 3.960 0.001 0.000 0.212 81 G C 1.046 175.898 174.900 -0.080 0.000 1.142 81 G CA 0.089 45.143 45.100 -0.076 0.000 0.789 81 G HN 0.092 nan 8.290 nan 0.000 0.535 82 L N -0.816 120.347 121.223 -0.100 0.000 2.614 82 L HA 0.514 4.854 4.340 0.001 0.000 0.185 82 L C 2.337 179.142 176.870 -0.109 0.000 1.098 82 L CA 0.803 55.587 54.840 -0.092 0.000 0.852 82 L CB -0.813 41.193 42.059 -0.089 0.000 1.213 82 L HN 0.064 nan 8.230 nan 0.000 0.491 83 L N -0.753 120.396 121.223 -0.124 0.000 2.023 83 L HA -0.135 4.206 4.340 0.001 0.000 0.205 83 L C 2.359 179.105 176.870 -0.206 0.000 1.073 83 L CA 0.852 55.609 54.840 -0.139 0.000 0.745 83 L CB -0.417 41.565 42.059 -0.128 0.000 0.900 83 L HN 0.270 nan 8.230 nan 0.000 0.435 84 L N -0.488 120.578 121.223 -0.262 0.000 2.044 84 L HA -0.138 4.202 4.340 0.001 0.000 0.205 84 L C 2.635 179.174 176.870 -0.552 0.000 1.075 84 L CA 1.519 56.056 54.840 -0.504 0.000 0.747 84 L CB -0.951 40.837 42.059 -0.451 0.000 0.903 84 L HN 0.156 nan 8.230 nan 0.000 0.435 85 R N -0.783 119.566 120.500 -0.251 0.000 2.103 85 R HA -0.223 4.117 4.340 0.001 0.000 0.242 85 R C 2.243 178.477 176.300 -0.110 0.000 1.142 85 R CA 1.604 57.640 56.100 -0.106 0.000 0.960 85 R CB -0.422 29.853 30.300 -0.042 0.000 0.858 85 R HN 0.204 nan 8.270 nan 0.000 0.439 86 L N 1.138 122.282 121.223 -0.133 0.000 2.046 86 L HA -0.171 4.170 4.340 0.001 0.000 0.208 86 L C 2.498 179.281 176.870 -0.145 0.000 1.077 86 L CA 1.714 56.490 54.840 -0.106 0.000 0.747 86 L CB -0.518 41.499 42.059 -0.070 0.000 0.896 86 L HN 0.103 nan 8.230 nan 0.000 0.432 87 R N -1.612 118.788 120.500 -0.165 0.000 2.083 87 R HA -0.201 4.139 4.340 0.001 0.000 0.237 87 R C 2.217 178.474 176.300 -0.071 0.000 1.137 87 R CA 1.926 57.954 56.100 -0.120 0.000 0.951 87 R CB -0.277 29.868 30.300 -0.259 0.000 0.851 87 R HN 0.302 nan 8.270 nan 0.000 0.434 88 F N 0.968 120.884 119.950 -0.057 0.000 2.149 88 F HA -0.033 4.494 4.527 0.001 0.000 0.294 88 F C 2.472 178.233 175.800 -0.066 0.000 1.095 88 F CA 0.761 58.740 58.000 -0.035 0.000 1.276 88 F CB -0.793 38.203 39.000 -0.006 0.000 1.023 88 F HN -0.044 nan 8.300 nan 0.000 0.480 89 E N 0.356 120.612 120.200 0.092 0.000 2.110 89 E HA -0.098 4.253 4.350 0.001 0.000 0.193 89 E C 2.141 178.700 176.600 -0.068 0.000 0.988 89 E CA 0.908 57.316 56.400 0.014 0.000 0.804 89 E CB -0.442 29.254 29.700 -0.006 0.000 0.745 89 E HN 0.368 nan 8.360 nan 0.000 0.458 90 L N 0.783 121.875 121.223 -0.217 0.000 2.611 90 L HA 0.071 4.412 4.340 0.001 0.000 0.229 90 L C 0.142 176.789 176.870 -0.373 0.000 1.137 90 L CA -0.196 54.430 54.840 -0.357 0.000 0.901 90 L CB -0.088 41.614 42.059 -0.596 0.000 1.098 90 L HN -0.017 nan 8.230 nan 0.000 0.456 91 D N 1.261 121.561 120.400 -0.166 0.000 2.689 91 D HA -0.252 4.389 4.640 0.001 0.000 0.237 91 D C 0.207 176.515 176.300 0.013 0.000 1.148 91 D CA 0.659 54.685 54.000 0.043 0.000 0.656 91 D CB -1.344 39.550 40.800 0.157 0.000 1.050 91 D HN 0.514 nan 8.370 nan 0.000 0.426 92 H N 0.699 119.781 119.070 0.020 0.000 2.998 92 H HA 0.092 4.649 4.556 0.000 0.000 0.241 92 H C 1.805 177.087 175.328 -0.077 0.000 1.852 92 H CA 0.051 56.026 56.048 -0.123 0.000 1.419 92 H CB 0.127 29.800 29.762 -0.149 0.000 1.793 92 H HN 0.388 nan 8.280 nan 0.000 0.553 93 H N 0.628 119.769 119.070 0.119 0.000 2.547 93 H HA 0.062 4.619 4.556 0.001 0.000 0.272 93 H C 0.246 175.615 175.328 0.067 0.000 0.989 93 H CA 0.193 56.291 56.048 0.083 0.000 1.214 93 H CB 0.502 30.277 29.762 0.022 0.000 1.389 93 H HN 0.381 nan 8.280 nan 0.000 0.577 94 I N 2.367 122.872 120.570 -0.109 0.000 2.355 94 I HA 0.091 4.262 4.170 0.001 0.000 0.288 94 I C -0.070 176.008 176.117 -0.065 0.000 0.999 94 I CA -0.375 60.904 61.300 -0.036 0.000 1.163 94 I CB 1.706 39.664 38.000 -0.069 0.000 1.316 94 I HN 0.179 nan 8.210 nan 0.000 0.454 95 N N 7.258 125.951 118.700 -0.013 0.000 2.457 95 N HA 0.322 5.063 4.740 0.001 0.000 0.250 95 N C -1.366 174.124 175.510 -0.033 0.000 0.982 95 N CA -0.673 52.350 53.050 -0.045 0.000 0.941 95 N CB 1.138 39.617 38.487 -0.014 0.000 1.120 95 N HN 0.393 nan 8.380 nan 0.000 0.505 96 L N 4.472 125.659 121.223 -0.060 0.000 2.264 96 L HA 0.466 4.806 4.340 0.001 0.000 0.289 96 L C -0.617 176.241 176.870 -0.020 0.000 1.044 96 L CA -0.259 54.568 54.840 -0.022 0.000 0.807 96 L CB 0.623 42.679 42.059 -0.005 0.000 1.192 96 L HN 0.476 nan 8.230 nan 0.000 0.425 97 R N 5.711 126.205 120.500 -0.010 0.000 2.576 97 R HA 0.403 4.743 4.340 0.001 0.000 0.283 97 R C -2.693 173.580 176.300 -0.044 0.000 1.493 97 R CA -1.803 54.284 56.100 -0.023 0.000 1.170 97 R CB 1.399 31.691 30.300 -0.014 0.000 1.189 97 R HN 0.416 nan 8.270 nan 0.000 0.542 98 P HA 0.204 nan 4.420 nan 0.000 0.275 98 P C -0.925 176.226 177.300 -0.249 0.000 1.227 98 P CA -0.286 62.742 63.100 -0.119 0.000 0.781 98 P CB 1.146 32.810 31.700 -0.060 0.000 0.906 99 A N 3.270 125.801 122.820 -0.482 0.000 2.483 99 A HA 0.590 4.910 4.320 0.001 0.000 0.308 99 A C -0.306 176.871 177.584 -0.678 0.000 1.291 99 A CA -0.555 51.044 52.037 -0.729 0.000 0.774 99 A CB 0.270 18.353 19.000 -1.528 0.000 1.134 99 A HN 0.512 nan 8.150 nan 0.000 0.471 100 R N 2.397 122.598 120.500 -0.499 0.000 2.532 100 R HA 0.599 4.939 4.340 0.001 0.000 0.297 100 R C -1.697 174.254 176.300 -0.581 0.000 0.984 100 R CA -0.692 55.069 56.100 -0.565 0.000 0.884 100 R CB 1.245 31.108 30.300 -0.727 0.000 1.182 100 R HN 0.545 nan 8.270 nan 0.000 0.442 101 L N 5.313 126.306 121.223 -0.384 0.000 2.278 101 L HA 0.386 4.726 4.340 0.001 0.000 0.287 101 L C -1.482 175.253 176.870 -0.225 0.000 1.072 101 L CA -0.054 54.648 54.840 -0.229 0.000 0.819 101 L CB 0.256 42.255 42.059 -0.100 0.000 1.176 101 L HN 0.566 nan 8.230 nan 0.000 0.435 102 Y N 5.413 125.697 120.300 -0.025 0.000 2.453 102 Y HA 0.554 5.105 4.550 0.001 0.000 0.326 102 Y C -1.902 173.985 175.900 -0.022 0.000 1.186 102 Y CA -2.707 55.379 58.100 -0.022 0.000 1.200 102 Y CB 0.404 38.850 38.460 -0.023 0.000 1.247 102 Y HN 0.555 nan 8.280 nan 0.000 0.482 103 P HA 0.207 nan 4.420 nan 0.000 0.271 103 P C 0.472 177.799 177.300 0.046 0.000 1.220 103 P CA 0.954 64.103 63.100 0.081 0.000 0.768 103 P CB 0.597 32.331 31.700 0.057 0.000 0.848 104 G N 1.326 110.139 108.800 0.022 0.000 2.176 104 G HA2 -0.178 3.783 3.960 0.001 0.000 0.232 104 G HA3 -0.178 3.783 3.960 0.001 0.000 0.232 104 G C -0.140 174.760 174.900 0.001 0.000 0.986 104 G CA -0.239 44.857 45.100 -0.006 0.000 0.643 104 G HN 0.529 nan 8.290 nan 0.000 0.522 105 V N 1.450 121.383 119.914 0.032 0.000 2.370 105 V HA 0.765 4.885 4.120 0.001 0.000 0.283 105 V C 0.693 176.800 176.094 0.021 0.000 1.023 105 V CA -0.274 62.046 62.300 0.033 0.000 0.857 105 V CB 1.438 33.303 31.823 0.070 0.000 0.985 105 V HN 1.072 nan 8.190 nan 0.000 0.443 106 A N 3.903 126.730 122.820 0.013 0.000 2.320 106 A HA 0.613 4.933 4.320 0.001 0.000 0.287 106 A C 0.432 178.022 177.584 0.010 0.000 1.181 106 A CA -0.080 51.962 52.037 0.009 0.000 0.831 106 A CB 0.695 19.698 19.000 0.006 0.000 1.102 106 A HN 0.846 nan 8.150 nan 0.000 0.513 107 S N 3.263 118.968 115.700 0.009 0.000 2.562 107 S HA 0.488 4.958 4.470 0.001 0.000 0.275 107 S C -1.197 173.410 174.600 0.012 0.000 1.281 107 S CA -1.213 56.994 58.200 0.011 0.000 1.045 107 S CB 0.745 63.951 63.200 0.011 0.000 0.962 107 S HN 0.573 nan 8.310 nan 0.000 0.503 108 P HA 0.121 nan 4.420 nan 0.000 0.242 108 P C -0.006 177.302 177.300 0.014 0.000 1.197 108 P CA 0.294 63.402 63.100 0.013 0.000 0.765 108 P CB 0.052 31.761 31.700 0.015 0.000 0.936 109 L N -0.342 120.891 121.223 0.017 0.000 2.421 109 L HA 0.251 4.591 4.340 0.001 0.000 0.263 109 L C 1.047 177.924 176.870 0.012 0.000 1.122 109 L CA -0.762 54.089 54.840 0.017 0.000 0.804 109 L CB 0.859 42.933 42.059 0.025 0.000 1.150 109 L HN -0.113 nan 8.230 nan 0.000 0.457 110 S N 0.841 116.546 115.700 0.009 0.000 2.525 110 S HA 0.279 4.749 4.470 0.001 0.000 0.285 110 S C 0.844 175.446 174.600 0.004 0.000 1.283 110 S CA 0.395 58.598 58.200 0.005 0.000 1.072 110 S CB 0.034 63.235 63.200 0.002 0.000 0.867 110 S HN 0.971 nan 8.310 nan 0.000 0.492 111 G N 4.303 113.104 108.800 0.003 0.000 2.225 111 G HA2 -0.334 3.626 3.960 0.001 0.000 0.264 111 G HA3 -0.334 3.626 3.960 0.001 0.000 0.264 111 G C 0.165 175.067 174.900 0.002 0.000 1.060 111 G CA 0.372 45.473 45.100 0.001 0.000 0.833 111 G HN 1.377 nan 8.290 nan 0.000 0.498 112 N N -0.140 118.563 118.700 0.004 0.000 2.725 112 N HA -0.152 4.589 4.740 0.001 0.000 0.280 112 N C -0.648 174.863 175.510 0.003 0.000 1.017 112 N CA 0.779 53.832 53.050 0.004 0.000 0.813 112 N CB 0.131 38.621 38.487 0.005 0.000 0.931 112 N HN 0.642 nan 8.380 nan 0.000 0.570 113 P HA 0.210 nan 4.420 nan 0.000 0.275 113 P C 0.282 177.583 177.300 0.002 0.000 1.266 113 P CA -0.344 62.757 63.100 0.002 0.000 0.793 113 P CB 0.495 32.199 31.700 0.006 0.000 1.074 114 G N 0.502 109.301 108.800 -0.001 0.000 2.360 114 G HA2 0.500 4.461 3.960 0.001 0.000 0.279 114 G HA3 0.500 4.461 3.960 0.001 0.000 0.279 114 G C -0.380 174.532 174.900 0.020 0.000 1.189 114 G CA -0.449 44.651 45.100 -0.000 0.000 0.941 114 G HN 0.375 nan 8.290 nan 0.000 0.445 115 I N 2.539 123.116 120.570 0.011 0.000 2.497 115 I HA 0.306 4.477 4.170 0.001 0.000 0.284 115 I C -1.432 174.659 176.117 -0.044 0.000 1.060 115 I CA -0.678 60.655 61.300 0.054 0.000 1.071 115 I CB 2.473 40.507 38.000 0.057 0.000 1.216 115 I HN 0.344 nan 8.210 nan 0.000 0.442 116 D N 8.065 128.480 120.400 0.026 0.000 2.470 116 D HA 0.436 5.077 4.640 0.001 0.000 0.233 116 D C -1.481 174.872 176.300 0.089 0.000 1.372 116 D CA -0.129 53.828 54.000 -0.071 0.000 0.994 116 D CB 1.190 41.956 40.800 -0.056 0.000 1.377 116 D HN 0.294 nan 8.370 nan 0.000 0.586 117 F N 0.902 120.843 119.950 -0.015 0.000 2.686 117 F HA 0.796 5.324 4.527 0.001 0.000 0.311 117 F C -1.741 174.049 175.800 -0.017 0.000 1.128 117 F CA -1.013 56.993 58.000 0.009 0.000 0.946 117 F CB 0.990 40.027 39.000 0.061 0.000 1.336 117 F HN -0.055 nan 8.300 nan 0.000 0.457 118 V N 1.828 121.885 119.914 0.238 0.000 2.555 118 V HA 0.646 4.766 4.120 0.001 0.000 0.302 118 V C -0.739 175.470 176.094 0.192 0.000 1.038 118 V CA -0.981 61.393 62.300 0.122 0.000 0.887 118 V CB 1.593 33.453 31.823 0.061 0.000 0.991 118 V HN 0.764 nan 8.190 nan 0.000 0.434 119 V N 4.697 124.685 119.914 0.125 0.000 2.347 119 V HA 0.355 4.476 4.120 0.001 0.000 0.280 119 V C -0.115 176.001 176.094 0.036 0.000 1.021 119 V CA -0.492 61.853 62.300 0.075 0.000 0.847 119 V CB 1.741 33.610 31.823 0.076 0.000 0.990 119 V HN 0.646 nan 8.190 nan 0.000 0.444 120 V N 6.599 126.530 119.914 0.027 0.000 2.348 120 V HA 0.447 4.568 4.120 0.001 0.000 0.270 120 V C 0.321 176.450 176.094 0.058 0.000 1.037 120 V CA -0.489 61.835 62.300 0.040 0.000 0.872 120 V CB 1.035 32.886 31.823 0.047 0.000 1.002 120 V HN 0.861 nan 8.190 nan 0.000 0.464 121 R N 4.031 124.567 120.500 0.060 0.000 2.387 121 R HA 0.345 4.686 4.340 0.001 0.000 0.314 121 R C -0.051 176.324 176.300 0.125 0.000 0.958 121 R CA -0.633 55.510 56.100 0.072 0.000 0.846 121 R CB 1.266 31.592 30.300 0.043 0.000 1.147 121 R HN 0.677 nan 8.270 nan 0.000 0.447 122 E N 2.692 123.013 120.200 0.201 0.000 2.452 122 E HA -0.028 4.322 4.350 0.001 0.000 0.261 122 E C 0.003 176.712 176.600 0.182 0.000 0.987 122 E CA 0.719 57.266 56.400 0.244 0.000 0.926 122 E CB 1.325 31.260 29.700 0.391 0.000 0.934 122 E HN 0.910 nan 8.360 nan 0.000 0.452 123 G N 2.041 110.957 108.800 0.192 0.000 2.781 123 G HA2 -0.096 3.865 3.960 0.001 0.000 0.208 123 G HA3 -0.096 3.865 3.960 0.001 0.000 0.208 123 G C 0.998 176.076 174.900 0.296 0.000 1.099 123 G CA 0.573 45.792 45.100 0.198 0.000 0.776 123 G HN 0.571 nan 8.290 nan 0.000 0.532 124 T N -1.356 113.364 114.554 0.278 0.000 3.040 124 T HA 0.343 4.693 4.350 0.001 0.000 0.266 124 T C 0.627 175.358 174.700 0.052 0.000 1.005 124 T CA 0.211 62.481 62.100 0.283 0.000 0.906 124 T CB 0.376 69.391 68.868 0.246 0.000 1.082 124 T HN 0.548 nan 8.240 nan 0.000 0.531 125 E N 0.697 120.950 120.200 0.088 0.000 2.489 125 E HA 0.657 5.007 4.350 0.001 0.000 0.201 125 E C 0.528 177.157 176.600 0.049 0.000 0.752 125 E CA -0.968 55.447 56.400 0.025 0.000 0.948 125 E CB 0.111 29.832 29.700 0.036 0.000 1.871 125 E HN 0.292 nan 8.360 nan 0.000 0.383 126 G N 0.610 109.428 108.800 0.031 0.000 2.752 126 G HA2 -0.195 3.765 3.960 0.001 0.000 0.234 126 G HA3 -0.195 3.765 3.960 0.001 0.000 0.234 126 G C -1.978 172.912 174.900 -0.016 0.000 1.367 126 G CA -0.054 45.033 45.100 -0.022 0.000 0.879 126 G HN 0.527 nan 8.290 nan 0.000 0.563 127 P HA 0.111 nan 4.420 nan 0.000 0.239 127 P C 0.742 178.195 177.300 0.256 0.000 1.188 127 P CA 0.684 63.810 63.100 0.044 0.000 0.794 127 P CB 0.196 31.883 31.700 -0.022 0.000 0.937 128 Y N 1.769 122.086 120.300 0.029 0.000 2.497 128 Y HA 0.034 4.584 4.550 0.001 0.000 0.345 128 Y C 1.884 177.869 175.900 0.141 0.000 1.204 128 Y CA 0.187 58.328 58.100 0.067 0.000 1.265 128 Y CB -1.747 36.750 38.460 0.062 0.000 1.121 128 Y HN 0.114 nan 8.280 nan 0.000 0.493 129 T N -5.304 109.395 114.554 0.243 0.000 3.044 129 T HA 0.353 4.703 4.350 0.001 0.000 0.250 129 T C 1.656 176.434 174.700 0.129 0.000 1.081 129 T CA 0.505 62.706 62.100 0.169 0.000 1.040 129 T CB 0.215 69.069 68.868 -0.024 0.000 0.962 129 T HN 0.382 nan 8.240 nan 0.000 0.506 130 G N 1.557 110.423 108.800 0.110 0.000 2.131 130 G HA2 -0.199 3.761 3.960 0.001 0.000 0.201 130 G HA3 -0.199 3.761 3.960 0.001 0.000 0.201 130 G C -0.236 174.690 174.900 0.043 0.000 1.000 130 G CA -0.238 44.904 45.100 0.071 0.000 0.680 130 G HN 0.667 nan 8.290 nan 0.000 0.514 131 N N 1.043 119.766 118.700 0.039 0.000 2.439 131 N HA 0.631 5.371 4.740 0.001 0.000 0.249 131 N C 0.568 176.091 175.510 0.021 0.000 1.003 131 N CA 1.206 54.267 53.050 0.019 0.000 0.942 131 N CB 0.947 39.439 38.487 0.009 0.000 1.115 131 N HN 1.241 nan 8.380 nan 0.000 0.505 132 G N 0.568 109.378 108.800 0.015 0.000 2.333 132 G HA2 0.495 4.456 3.960 0.001 0.000 0.288 132 G HA3 0.495 4.456 3.960 0.001 0.000 0.288 132 G C -0.979 173.928 174.900 0.012 0.000 1.286 132 G CA -0.071 45.038 45.100 0.015 0.000 0.865 132 G HN 0.760 nan 8.290 nan 0.000 0.506 133 G N -1.895 106.912 108.800 0.012 0.000 2.342 133 G HA2 0.872 4.833 3.960 0.001 0.000 0.297 133 G HA3 0.872 4.833 3.960 0.001 0.000 0.297 133 G C -1.134 173.772 174.900 0.009 0.000 1.313 133 G CA 0.853 45.959 45.100 0.009 0.000 0.830 133 G HN 2.297 nan 8.290 nan 0.000 0.506 134 A N -0.697 122.127 122.820 0.008 0.000 2.572 134 A HA 0.871 5.191 4.320 0.001 0.000 0.295 134 A C -0.679 176.908 177.584 0.006 0.000 1.072 134 A CA -0.323 51.718 52.037 0.007 0.000 0.691 134 A CB 1.275 20.280 19.000 0.008 0.000 1.291 134 A HN 1.958 nan 8.150 nan 0.000 0.404 135 I N -2.014 118.560 120.570 0.006 0.000 2.740 135 I HA 0.778 4.948 4.170 0.001 0.000 0.303 135 I C 0.309 176.429 176.117 0.005 0.000 1.044 135 I CA -1.137 60.166 61.300 0.005 0.000 1.064 135 I CB 1.885 39.888 38.000 0.004 0.000 1.249 135 I HN 0.820 nan 8.210 nan 0.000 0.433 136 R N 1.567 122.070 120.500 0.004 0.000 3.422 136 R HA -0.096 4.244 4.340 0.001 0.000 0.267 136 R C -0.634 175.669 176.300 0.005 0.000 1.074 136 R CA 0.185 56.287 56.100 0.004 0.000 0.718 136 R CB -2.125 28.177 30.300 0.004 0.000 1.157 136 R HN 0.540 nan 8.270 nan 0.000 0.440 137 V N 0.382 120.299 119.914 0.005 0.000 2.673 137 V HA 0.242 4.362 4.120 0.001 0.000 0.303 137 V C 1.786 177.883 176.094 0.004 0.000 1.046 137 V CA 1.684 63.987 62.300 0.005 0.000 1.126 137 V CB 1.298 33.124 31.823 0.005 0.000 0.934 137 V HN 0.811 nan 8.190 nan 0.000 0.487 138 G N 3.354 112.157 108.800 0.004 0.000 2.136 138 G HA2 -0.188 3.772 3.960 0.001 0.000 0.242 138 G HA3 -0.188 3.772 3.960 0.001 0.000 0.242 138 G C 0.187 175.090 174.900 0.004 0.000 0.989 138 G CA 0.343 45.445 45.100 0.004 0.000 0.682 138 G HN 1.319 nan 8.290 nan 0.000 0.522 139 T N -3.660 110.896 114.554 0.004 0.000 2.916 139 T HA 0.768 5.119 4.350 0.001 0.000 0.292 139 T C -1.225 173.477 174.700 0.004 0.000 1.064 139 T CA -0.826 61.276 62.100 0.004 0.000 1.011 139 T CB 2.729 71.599 68.868 0.004 0.000 1.152 139 T HN -0.109 nan 8.240 nan 0.000 0.510 140 P HA -0.011 nan 4.420 nan 0.000 0.223 140 P C 0.644 177.947 177.300 0.005 0.000 1.144 140 P CA 0.777 63.880 63.100 0.004 0.000 0.783 140 P CB -0.044 31.658 31.700 0.004 0.000 0.771 141 N N -0.077 118.625 118.700 0.005 0.000 2.322 141 N HA -0.010 4.730 4.740 0.001 0.000 0.194 141 N C 0.552 176.066 175.510 0.005 0.000 1.126 141 N CA 0.028 53.081 53.050 0.005 0.000 0.845 141 N CB 0.183 38.673 38.487 0.004 0.000 0.976 141 N HN 0.389 nan 8.380 nan 0.000 0.475 142 E N 1.418 121.621 120.200 0.006 0.000 2.465 142 E HA 0.061 4.412 4.350 0.001 0.000 0.260 142 E C -0.900 175.704 176.600 0.007 0.000 0.980 142 E CA 0.209 56.613 56.400 0.006 0.000 0.927 142 E CB 0.615 30.318 29.700 0.006 0.000 0.934 142 E HN -0.172 nan 8.360 nan 0.000 0.459 143 V N 3.244 123.162 119.914 0.007 0.000 2.638 143 V HA 0.667 4.787 4.120 0.001 0.000 0.306 143 V C -0.485 175.614 176.094 0.009 0.000 1.052 143 V CA -0.637 61.669 62.300 0.009 0.000 0.885 143 V CB 1.556 33.384 31.823 0.008 0.000 0.999 143 V HN 0.780 nan 8.190 nan 0.000 0.424 144 A N 3.014 125.841 122.820 0.011 0.000 2.371 144 A HA 0.939 5.260 4.320 0.001 0.000 0.311 144 A C -0.147 177.446 177.584 0.015 0.000 1.068 144 A CA -0.479 51.566 52.037 0.013 0.000 0.744 144 A CB 1.807 20.815 19.000 0.013 0.000 1.239 144 A HN 0.956 nan 8.150 nan 0.000 0.435 145 T N -0.120 114.443 114.554 0.015 0.000 2.863 145 T HA 0.767 5.117 4.350 0.001 0.000 0.285 145 T C -0.925 173.788 174.700 0.021 0.000 1.009 145 T CA -0.750 61.360 62.100 0.017 0.000 0.989 145 T CB 1.753 70.629 68.868 0.013 0.000 1.004 145 T HN 0.521 nan 8.240 nan 0.000 0.455 146 E N 1.704 121.919 120.200 0.025 0.000 2.222 146 E HA 0.579 4.929 4.350 0.001 0.000 0.267 146 E C -1.085 175.529 176.600 0.023 0.000 0.884 146 E CA -0.872 55.546 56.400 0.030 0.000 0.764 146 E CB 2.614 32.338 29.700 0.041 0.000 1.169 146 E HN 0.536 nan 8.360 nan 0.000 0.413 147 V N 1.619 121.545 119.914 0.021 0.000 2.444 147 V HA 0.226 4.347 4.120 0.001 0.000 0.294 147 V C 0.025 176.125 176.094 0.010 0.000 1.022 147 V CA -0.702 61.606 62.300 0.013 0.000 0.850 147 V CB 1.787 33.612 31.823 0.004 0.000 0.992 147 V HN 0.601 nan 8.190 nan 0.000 0.426 148 S N 4.822 120.526 115.700 0.006 0.000 2.399 148 S HA 0.500 4.970 4.470 0.001 0.000 0.301 148 S C -0.443 174.169 174.600 0.020 0.000 1.093 148 S CA -0.418 57.782 58.200 -0.002 0.000 1.077 148 S CB 0.595 63.780 63.200 -0.025 0.000 0.980 148 S HN 0.492 nan 8.310 nan 0.000 0.494 149 V N 7.445 127.366 119.914 0.013 0.000 2.406 149 V HA 0.420 4.540 4.120 0.001 0.000 0.272 149 V C 0.104 176.222 176.094 0.040 0.000 1.043 149 V CA -0.636 61.673 62.300 0.015 0.000 0.915 149 V CB 0.963 32.780 31.823 -0.010 0.000 0.988 149 V HN 0.830 nan 8.190 nan 0.000 0.466 150 N N 2.914 121.650 118.700 0.060 0.000 2.284 150 N HA 0.617 5.357 4.740 0.001 0.000 0.300 150 N C -0.570 174.956 175.510 0.027 0.000 1.047 150 N CA -0.465 52.633 53.050 0.080 0.000 0.821 150 N CB 2.800 41.386 38.487 0.166 0.000 1.337 150 N HN 0.734 nan 8.380 nan 0.000 0.482 151 T N -2.644 111.907 114.554 -0.005 0.000 2.893 151 T HA 0.539 4.889 4.350 0.001 0.000 0.291 151 T C 1.071 175.728 174.700 -0.072 0.000 1.028 151 T CA -0.713 61.384 62.100 -0.006 0.000 0.995 151 T CB 1.944 70.848 68.868 0.059 0.000 1.051 151 T HN 0.424 nan 8.240 nan 0.000 0.470 152 A N 2.160 124.947 122.820 -0.055 0.000 1.917 152 A HA -0.009 4.312 4.320 0.001 0.000 0.219 152 A C 1.814 179.364 177.584 -0.057 0.000 1.182 152 A CA 1.844 53.832 52.037 -0.081 0.000 0.633 152 A CB -1.263 17.715 19.000 -0.036 0.000 0.819 152 A HN 0.935 nan 8.150 nan 0.000 0.448 153 F N 1.015 120.892 119.950 -0.122 0.000 2.043 153 F HA -0.137 4.390 4.527 0.000 0.000 0.297 153 F C 2.365 178.075 175.800 -0.149 0.000 1.121 153 F CA 2.009 59.937 58.000 -0.120 0.000 1.199 153 F CB -0.908 38.032 39.000 -0.100 0.000 0.968 153 F HN 0.188 nan 8.300 nan 0.000 0.478 154 G N -0.426 108.254 108.800 -0.200 0.000 2.402 154 G HA2 -0.163 3.798 3.960 0.001 0.000 0.216 154 G HA3 -0.163 3.798 3.960 0.001 0.000 0.216 154 G C 1.718 176.430 174.900 -0.312 0.000 1.162 154 G CA 1.103 46.031 45.100 -0.287 0.000 0.777 154 G HN 0.378 nan 8.290 nan 0.000 0.539 155 V N 0.428 120.124 119.914 -0.363 0.000 2.323 155 V HA -0.085 4.035 4.120 0.001 0.000 0.244 155 V C 2.756 178.577 176.094 -0.456 0.000 1.041 155 V CA 1.909 63.836 62.300 -0.622 0.000 1.025 155 V CB -0.452 30.783 31.823 -0.981 0.000 0.656 155 V HN 0.333 nan 8.190 nan 0.000 0.451 156 R N -0.034 120.270 120.500 -0.327 0.000 2.081 156 R HA -0.169 4.171 4.340 0.001 0.000 0.235 156 R C 2.578 178.778 176.300 -0.165 0.000 1.131 156 R CA 1.637 57.613 56.100 -0.206 0.000 0.960 156 R CB -0.175 30.033 30.300 -0.153 0.000 0.856 156 R HN 0.431 nan 8.270 nan 0.000 0.436 157 R N -0.443 119.906 120.500 -0.252 0.000 2.096 157 R HA -0.142 4.198 4.340 0.001 0.000 0.240 157 R C 2.284 178.560 176.300 -0.040 0.000 1.139 157 R CA 1.847 57.822 56.100 -0.209 0.000 0.952 157 R CB -0.374 29.639 30.300 -0.479 0.000 0.854 157 R HN 0.115 nan 8.270 nan 0.000 0.436 158 V N 0.104 119.999 119.914 -0.032 0.000 2.323 158 V HA -0.188 3.933 4.120 0.001 0.000 0.244 158 V C 2.295 178.445 176.094 0.093 0.000 1.041 158 V CA 1.460 63.814 62.300 0.090 0.000 1.025 158 V CB -0.224 31.692 31.823 0.154 0.000 0.656 158 V HN 0.129 nan 8.190 nan 0.000 0.451 159 V N 0.456 120.399 119.914 0.049 0.000 2.255 159 V HA -0.292 3.828 4.120 0.001 0.000 0.247 159 V C 2.764 178.945 176.094 0.145 0.000 1.051 159 V CA 2.178 64.542 62.300 0.106 0.000 1.018 159 V CB -1.238 30.632 31.823 0.079 0.000 0.641 159 V HN 0.558 nan 8.190 nan 0.000 0.445 160 A N -0.266 122.613 122.820 0.098 0.000 1.892 160 A HA -0.361 3.960 4.320 0.001 0.000 0.218 160 A C 2.222 179.858 177.584 0.088 0.000 1.188 160 A CA 2.244 54.337 52.037 0.093 0.000 0.631 160 A CB -0.845 18.196 19.000 0.068 0.000 0.822 160 A HN 0.646 nan 8.150 nan 0.000 0.447 161 D N -0.206 120.248 120.400 0.089 0.000 2.178 161 D HA -0.078 4.563 4.640 0.001 0.000 0.201 161 D C 2.015 178.350 176.300 0.058 0.000 0.980 161 D CA 1.260 55.316 54.000 0.094 0.000 0.842 161 D CB -0.051 40.815 40.800 0.110 0.000 0.948 161 D HN 0.380 nan 8.370 nan 0.000 0.472 162 A N -0.071 122.763 122.820 0.023 0.000 1.897 162 A HA -0.086 4.234 4.320 0.001 0.000 0.215 162 A C 1.998 179.492 177.584 -0.150 0.000 1.181 162 A CA 0.610 52.611 52.037 -0.059 0.000 0.620 162 A CB -0.960 17.977 19.000 -0.104 0.000 0.821 162 A HN 0.214 nan 8.150 nan 0.000 0.443 163 F N 0.699 120.498 119.950 -0.252 0.000 2.171 163 F HA -0.130 4.398 4.527 0.000 0.000 0.300 163 F C 2.535 178.096 175.800 -0.397 0.000 1.090 163 F CA 1.657 59.339 58.000 -0.530 0.000 1.293 163 F CB -0.061 38.220 39.000 -1.198 0.000 1.013 163 F HN 0.230 nan 8.300 nan 0.000 0.486 164 E N 0.100 120.303 120.200 0.004 0.000 2.051 164 E HA -0.196 4.154 4.350 0.001 0.000 0.192 164 E C 2.357 179.045 176.600 0.146 0.000 0.991 164 E CA 1.080 57.609 56.400 0.214 0.000 0.799 164 E CB -0.422 29.401 29.700 0.205 0.000 0.748 164 E HN 0.435 nan 8.360 nan 0.000 0.449 165 R N 0.510 121.058 120.500 0.081 0.000 2.105 165 R HA -0.106 4.235 4.340 0.001 0.000 0.239 165 R C 2.352 178.690 176.300 0.063 0.000 1.135 165 R CA 1.194 57.333 56.100 0.066 0.000 0.967 165 R CB -0.317 30.010 30.300 0.046 0.000 0.861 165 R HN 0.107 nan 8.270 nan 0.000 0.442 166 A N 1.446 124.289 122.820 0.038 0.000 1.841 166 A HA -0.211 4.110 4.320 0.001 0.000 0.214 166 A C 2.119 179.774 177.584 0.117 0.000 1.195 166 A CA 1.456 53.522 52.037 0.048 0.000 0.611 166 A CB -0.625 18.355 19.000 -0.034 0.000 0.835 166 A HN 0.306 nan 8.150 nan 0.000 0.443 167 R N -0.037 120.577 120.500 0.190 0.000 2.159 167 R HA -0.246 4.094 4.340 0.001 0.000 0.249 167 R C 1.917 178.304 176.300 0.145 0.000 1.136 167 R CA 2.351 58.580 56.100 0.216 0.000 0.951 167 R CB -0.378 30.116 30.300 0.323 0.000 0.876 167 R HN 0.503 nan 8.270 nan 0.000 0.440 168 R N -0.152 120.426 120.500 0.130 0.000 2.339 168 R HA 0.060 4.400 4.340 0.001 0.000 0.199 168 R C 0.908 177.254 176.300 0.076 0.000 1.018 168 R CA 0.540 56.697 56.100 0.095 0.000 1.036 168 R CB 0.136 30.488 30.300 0.086 0.000 0.899 168 R HN 0.329 nan 8.270 nan 0.000 0.473 169 R N -0.677 119.873 120.500 0.082 0.000 2.926 169 R HA 0.349 4.689 4.340 0.001 0.000 0.106 169 R C 0.663 177.011 176.300 0.081 0.000 0.788 169 R CA -0.856 55.287 56.100 0.073 0.000 0.536 169 R CB 0.265 30.608 30.300 0.072 0.000 0.665 169 R HN -0.073 nan 8.270 nan 0.000 0.348 170 R N 1.641 122.193 120.500 0.087 0.000 2.335 170 R HA 0.138 4.478 4.340 0.001 0.000 0.223 170 R C -0.368 176.001 176.300 0.115 0.000 0.940 170 R CA 0.108 56.261 56.100 0.089 0.000 1.086 170 R CB -0.098 30.248 30.300 0.077 0.000 1.073 170 R HN 0.409 nan 8.270 nan 0.000 0.504 171 K N 0.937 121.409 120.400 0.119 0.000 3.096 171 K HA -0.210 4.111 4.320 0.001 0.000 0.266 171 K C -0.628 176.057 176.600 0.141 0.000 1.043 171 K CA 0.738 57.102 56.287 0.130 0.000 0.758 171 K CB -1.278 31.299 32.500 0.128 0.000 1.260 171 K HN 0.374 nan 8.250 nan 0.000 0.481 172 H N 0.295 119.387 119.070 0.036 0.000 2.689 172 H HA 0.430 4.986 4.556 0.000 0.000 0.346 172 H C -1.541 173.769 175.328 -0.030 0.000 1.037 172 H CA -0.929 55.127 56.048 0.013 0.000 1.234 172 H CB 1.449 31.218 29.762 0.012 0.000 1.572 172 H HN 0.088 nan 8.280 nan 0.000 0.524 173 L N 4.884 125.885 121.223 -0.371 0.000 2.349 173 L HA 0.368 4.709 4.340 0.001 0.000 0.278 173 L C -0.771 175.947 176.870 -0.253 0.000 0.996 173 L CA -0.203 54.458 54.840 -0.299 0.000 0.825 173 L CB 1.700 43.431 42.059 -0.548 0.000 1.243 173 L HN 0.533 nan 8.230 nan 0.000 0.412 174 T N 5.876 120.391 114.554 -0.065 0.000 2.749 174 T HA 0.443 4.794 4.350 0.001 0.000 0.287 174 T C -0.499 174.145 174.700 -0.093 0.000 0.970 174 T CA -0.297 61.783 62.100 -0.032 0.000 0.980 174 T CB 1.022 69.941 68.868 0.083 0.000 0.924 174 T HN 0.510 nan 8.240 nan 0.000 0.456 175 L N 5.479 126.673 121.223 -0.049 0.000 2.313 175 L HA 0.537 4.877 4.340 0.001 0.000 0.282 175 L C -0.806 175.991 176.870 -0.122 0.000 1.092 175 L CA -0.100 54.747 54.840 0.011 0.000 0.831 175 L CB 0.444 42.634 42.059 0.218 0.000 1.159 175 L HN 0.433 nan 8.230 nan 0.000 0.442 176 V N 6.532 126.345 119.914 -0.169 0.000 2.409 176 V HA 0.538 4.658 4.120 0.001 0.000 0.291 176 V C -0.102 175.916 176.094 -0.127 0.000 1.020 176 V CA -0.465 61.666 62.300 -0.281 0.000 0.848 176 V CB 0.927 32.563 31.823 -0.311 0.000 0.990 176 V HN 0.912 nan 8.190 nan 0.000 0.430 177 H N 3.955 122.925 119.070 -0.166 0.000 4.096 177 H HA 0.566 5.123 4.556 0.001 0.000 0.389 177 H C -1.042 174.303 175.328 0.029 0.000 1.525 177 H CA -0.702 55.367 56.048 0.036 0.000 1.038 177 H CB 1.964 31.846 29.762 0.199 0.000 1.365 177 H HN 0.423 nan 8.280 nan 0.000 0.780 178 K N 1.076 121.790 120.400 0.524 0.000 3.218 178 K HA 0.140 4.460 4.320 0.001 0.000 0.187 178 K C 0.139 176.960 176.600 0.368 0.000 1.186 178 K CA 0.494 56.959 56.287 0.298 0.000 0.827 178 K CB -0.209 32.315 32.500 0.039 0.000 1.083 178 K HN 0.578 nan 8.250 nan 0.000 0.583 179 T N -1.804 113.023 114.554 0.456 0.000 3.035 179 T HA -0.102 4.249 4.350 0.001 0.000 0.268 179 T C 1.322 176.078 174.700 0.092 0.000 1.109 179 T CA 1.197 63.420 62.100 0.204 0.000 1.119 179 T CB -0.281 68.570 68.868 -0.028 0.000 0.900 179 T HN 0.406 nan 8.240 nan 0.000 0.503 180 N N 0.949 119.707 118.700 0.097 0.000 2.416 180 N HA 0.043 4.783 4.740 0.001 0.000 0.177 180 N C 1.550 177.038 175.510 -0.037 0.000 1.036 180 N CA 0.518 53.576 53.050 0.014 0.000 0.901 180 N CB -0.144 38.345 38.487 0.003 0.000 0.976 180 N HN 0.413 nan 8.380 nan 0.000 0.444 181 V N -0.192 119.703 119.914 -0.031 0.000 3.473 181 V HA 0.313 4.433 4.120 0.001 0.000 0.253 181 V C 0.363 176.465 176.094 0.014 0.000 1.340 181 V CA -0.127 62.158 62.300 -0.024 0.000 1.103 181 V CB 0.224 32.028 31.823 -0.032 0.000 0.881 181 V HN 0.096 nan 8.190 nan 0.000 0.451 182 L N 2.278 123.553 121.223 0.088 0.000 2.466 182 L HA 0.190 4.530 4.340 0.001 0.000 0.248 182 L C 1.842 178.752 176.870 0.066 0.000 1.240 182 L CA 0.496 55.420 54.840 0.140 0.000 1.180 182 L CB 0.307 42.536 42.059 0.285 0.000 1.413 182 L HN 0.409 nan 8.230 nan 0.000 0.406 183 T N -2.977 111.485 114.554 -0.154 0.000 2.904 183 T HA -0.112 4.239 4.350 0.001 0.000 0.267 183 T C 1.428 175.919 174.700 -0.349 0.000 1.059 183 T CA 0.960 62.862 62.100 -0.330 0.000 1.137 183 T CB -0.174 68.361 68.868 -0.556 0.000 0.879 183 T HN 0.269 nan 8.240 nan 0.000 0.467 184 F N 2.278 122.268 119.950 0.066 0.000 2.147 184 F HA 0.453 4.980 4.527 0.001 0.000 0.291 184 F C 3.038 178.882 175.800 0.073 0.000 1.093 184 F CA 0.322 58.355 58.000 0.055 0.000 1.263 184 F CB -1.264 37.764 39.000 0.046 0.000 1.036 184 F HN 0.220 nan 8.300 nan 0.000 0.481 185 A N 0.654 123.652 122.820 0.297 0.000 1.902 185 A HA -0.045 4.275 4.320 0.001 0.000 0.217 185 A C 2.527 180.203 177.584 0.154 0.000 1.181 185 A CA 1.907 54.122 52.037 0.295 0.000 0.623 185 A CB -1.641 17.603 19.000 0.406 0.000 0.818 185 A HN 0.417 nan 8.150 nan 0.000 0.443 186 G N -0.563 108.253 108.800 0.028 0.000 2.433 186 G HA2 0.011 3.971 3.960 0.001 0.000 0.216 186 G HA3 0.011 3.971 3.960 0.001 0.000 0.216 186 G C 1.581 176.438 174.900 -0.072 0.000 1.186 186 G CA 1.294 46.287 45.100 -0.179 0.000 0.779 186 G HN 0.725 nan 8.290 nan 0.000 0.543 187 G N 0.897 109.683 108.800 -0.025 0.000 2.446 187 G HA2 -0.198 3.762 3.960 0.001 0.000 0.217 187 G HA3 -0.198 3.762 3.960 0.001 0.000 0.217 187 G C 1.777 176.683 174.900 0.009 0.000 1.168 187 G CA 1.202 46.293 45.100 -0.016 0.000 0.771 187 G HN 0.447 nan 8.290 nan 0.000 0.551 188 L N -0.638 120.604 121.223 0.032 0.000 2.012 188 L HA 0.017 4.357 4.340 0.001 0.000 0.210 188 L C 2.535 179.370 176.870 -0.058 0.000 1.073 188 L CA 1.698 56.528 54.840 -0.018 0.000 0.748 188 L CB -0.717 41.322 42.059 -0.033 0.000 0.891 188 L HN 0.387 nan 8.230 nan 0.000 0.431 189 W N -0.393 120.844 121.300 -0.106 0.000 2.355 189 W HA -0.137 4.523 4.660 0.000 0.000 0.309 189 W C 2.543 179.035 176.519 -0.045 0.000 1.206 189 W CA 1.556 58.852 57.345 -0.083 0.000 1.284 189 W CB -0.431 28.921 29.460 -0.179 0.000 1.145 189 W HN 0.094 nan 8.180 nan 0.000 0.502 190 L N -0.095 121.220 121.223 0.153 0.000 1.971 190 L HA -0.301 4.039 4.340 0.001 0.000 0.215 190 L C 2.600 179.500 176.870 0.050 0.000 1.072 190 L CA 1.721 56.597 54.840 0.059 0.000 0.758 190 L CB -0.773 41.251 42.059 -0.060 0.000 0.889 190 L HN -0.024 nan 8.230 nan 0.000 0.433 191 R N -1.074 119.436 120.500 0.018 0.000 2.096 191 R HA -0.127 4.213 4.340 0.001 0.000 0.235 191 R C 2.198 178.501 176.300 0.005 0.000 1.127 191 R CA 1.837 57.939 56.100 0.005 0.000 0.968 191 R CB -0.540 29.754 30.300 -0.009 0.000 0.861 191 R HN 0.389 nan 8.270 nan 0.000 0.440 192 T N 0.553 115.098 114.554 -0.015 0.000 2.746 192 T HA -0.102 4.248 4.350 0.001 0.000 0.267 192 T C 1.963 176.695 174.700 0.052 0.000 1.039 192 T CA 1.263 63.344 62.100 -0.032 0.000 1.142 192 T CB -0.149 68.634 68.868 -0.142 0.000 0.866 192 T HN -0.001 nan 8.240 nan 0.000 0.444 193 V N 1.980 121.973 119.914 0.131 0.000 2.358 193 V HA -0.154 3.966 4.120 0.001 0.000 0.246 193 V C 2.390 178.616 176.094 0.221 0.000 1.047 193 V CA 1.656 64.114 62.300 0.264 0.000 1.035 193 V CB -0.560 31.425 31.823 0.271 0.000 0.658 193 V HN 0.403 nan 8.190 nan 0.000 0.452 194 D N -0.003 120.471 120.400 0.123 0.000 2.123 194 D HA -0.187 4.453 4.640 0.001 0.000 0.196 194 D C 2.213 178.523 176.300 0.018 0.000 0.992 194 D CA 1.573 55.616 54.000 0.071 0.000 0.833 194 D CB -0.095 40.729 40.800 0.041 0.000 0.954 194 D HN 0.583 nan 8.370 nan 0.000 0.455 195 E N 0.019 120.221 120.200 0.003 0.000 2.051 195 E HA -0.061 4.289 4.350 0.001 0.000 0.189 195 E C 2.357 178.919 176.600 -0.063 0.000 0.979 195 E CA 0.345 56.730 56.400 -0.026 0.000 0.803 195 E CB 0.108 29.795 29.700 -0.021 0.000 0.761 195 E HN 0.016 nan 8.360 nan 0.000 0.451 196 V N 1.094 120.965 119.914 -0.072 0.000 2.392 196 V HA -0.197 3.924 4.120 0.001 0.000 0.249 196 V C 2.291 178.121 176.094 -0.440 0.000 1.059 196 V CA 1.942 64.144 62.300 -0.163 0.000 1.051 196 V CB -0.893 30.881 31.823 -0.081 0.000 0.658 196 V HN 0.435 nan 8.190 nan 0.000 0.455 197 G N -0.689 107.770 108.800 -0.567 0.000 2.586 197 G HA2 -0.179 3.782 3.960 0.001 0.000 0.215 197 G HA3 -0.179 3.782 3.960 0.001 0.000 0.215 197 G C 1.225 175.969 174.900 -0.260 0.000 1.128 197 G CA 0.337 44.969 45.100 -0.781 0.000 0.774 197 G HN 0.608 nan 8.290 nan 0.000 0.543 198 E N -0.751 119.358 120.200 -0.151 0.000 2.502 198 E HA 0.048 4.399 4.350 0.001 0.000 0.194 198 E C 0.921 177.471 176.600 -0.083 0.000 1.062 198 E CA -0.179 56.175 56.400 -0.078 0.000 0.867 198 E CB 0.082 29.749 29.700 -0.055 0.000 0.888 198 E HN 0.418 nan 8.360 nan 0.000 0.510 199 C N -0.182 119.063 119.300 -0.092 0.000 3.000 199 C HA 0.216 4.676 4.460 0.001 0.000 0.286 199 C C 0.078 174.810 174.990 -0.430 0.000 1.343 199 C CA -0.417 58.473 59.018 -0.213 0.000 1.742 199 C CB -0.999 26.603 27.740 -0.229 0.000 2.200 199 C HN 0.352 nan 8.230 nan 0.000 0.621 200 Y N 0.500 120.682 120.300 -0.197 0.000 2.558 200 Y HA 0.232 4.782 4.550 0.000 0.000 0.316 200 Y C -1.674 174.216 175.900 -0.017 0.000 0.967 200 Y CA -1.372 56.670 58.100 -0.097 0.000 1.126 200 Y CB 0.337 38.734 38.460 -0.105 0.000 1.155 200 Y HN 0.115 nan 8.280 nan 0.000 0.628 201 P HA -0.160 nan 4.420 nan 0.000 0.225 201 P C 0.750 178.103 177.300 0.089 0.000 1.148 201 P CA 1.441 64.580 63.100 0.065 0.000 0.779 201 P CB 0.328 32.040 31.700 0.021 0.000 0.780 202 D N -0.158 120.305 120.400 0.105 0.000 2.264 202 D HA -0.057 4.583 4.640 0.001 0.000 0.208 202 D C 0.619 177.010 176.300 0.153 0.000 0.966 202 D CA 0.443 54.513 54.000 0.117 0.000 0.864 202 D CB -0.744 40.125 40.800 0.115 0.000 0.933 202 D HN 0.063 nan 8.370 nan 0.000 0.499 203 V N 1.326 121.371 119.914 0.219 0.000 2.383 203 V HA 0.112 4.233 4.120 0.001 0.000 0.275 203 V C 0.435 176.612 176.094 0.138 0.000 1.036 203 V CA -0.821 61.606 62.300 0.212 0.000 0.889 203 V CB 1.389 33.430 31.823 0.363 0.000 0.985 203 V HN 0.039 nan 8.190 nan 0.000 0.459 204 E N 3.302 123.532 120.200 0.050 0.000 2.316 204 E HA 0.335 4.685 4.350 0.001 0.000 0.275 204 E C -1.163 175.283 176.600 -0.257 0.000 1.029 204 E CA -0.251 56.135 56.400 -0.024 0.000 0.871 204 E CB 1.537 31.279 29.700 0.071 0.000 1.022 204 E HN 0.493 nan 8.360 nan 0.000 0.418 205 V N 3.325 123.160 119.914 -0.131 0.000 2.370 205 V HA 0.536 4.657 4.120 0.001 0.000 0.283 205 V C -0.122 175.910 176.094 -0.102 0.000 1.023 205 V CA -0.475 61.737 62.300 -0.146 0.000 0.857 205 V CB 1.250 33.107 31.823 0.056 0.000 0.985 205 V HN 0.747 nan 8.190 nan 0.000 0.443 206 A N 4.665 127.404 122.820 -0.134 0.000 2.374 206 A HA 0.805 5.126 4.320 0.001 0.000 0.317 206 A C -1.564 176.063 177.584 0.070 0.000 1.094 206 A CA -0.565 51.487 52.037 0.027 0.000 0.765 206 A CB 1.290 20.375 19.000 0.142 0.000 1.268 206 A HN 0.821 nan 8.150 nan 0.000 0.438 207 Y N 1.266 121.559 120.300 -0.012 0.000 2.352 207 Y HA 0.562 5.112 4.550 0.001 0.000 0.339 207 Y C -0.189 175.679 175.900 -0.054 0.000 0.992 207 Y CA -0.225 57.855 58.100 -0.034 0.000 1.100 207 Y CB 1.369 39.799 38.460 -0.051 0.000 1.192 207 Y HN 0.695 nan 8.280 nan 0.000 0.458 208 Q N 4.867 124.071 119.800 -0.993 0.000 2.347 208 Q HA 0.276 4.617 4.340 0.001 0.000 0.271 208 Q C -1.060 174.291 176.000 -1.080 0.000 1.064 208 Q CA -1.174 54.127 55.803 -0.837 0.000 0.800 208 Q CB 1.918 30.491 28.738 -0.275 0.000 1.304 208 Q HN 0.688 nan 8.270 nan 0.000 0.438 209 H N 1.116 119.844 119.070 -0.570 0.000 2.929 209 H HA -0.068 4.488 4.556 0.001 0.000 0.358 209 H C 1.170 176.275 175.328 -0.371 0.000 1.111 209 H CA 0.173 56.037 56.048 -0.308 0.000 1.409 209 H CB 1.024 30.728 29.762 -0.098 0.000 1.373 209 H HN 0.504 nan 8.280 nan 0.000 0.610 210 V N 2.391 122.091 119.914 -0.358 0.000 2.490 210 V HA -0.243 3.878 4.120 0.001 0.000 0.250 210 V C 1.616 177.543 176.094 -0.278 0.000 1.061 210 V CA 2.351 64.367 62.300 -0.473 0.000 1.064 210 V CB -0.301 30.921 31.823 -1.001 0.000 0.670 210 V HN 0.830 nan 8.190 nan 0.000 0.461 211 D N 1.055 121.331 120.400 -0.207 0.000 2.097 211 D HA -0.135 4.505 4.640 0.001 0.000 0.197 211 D C 2.157 178.393 176.300 -0.106 0.000 0.984 211 D CA 1.759 55.679 54.000 -0.133 0.000 0.826 211 D CB -0.950 39.787 40.800 -0.104 0.000 0.973 211 D HN 0.509 nan 8.370 nan 0.000 0.460 212 A N 1.591 124.359 122.820 -0.087 0.000 1.873 212 A HA -0.038 4.283 4.320 0.001 0.000 0.218 212 A C 2.533 180.082 177.584 -0.058 0.000 1.193 212 A CA 3.069 55.043 52.037 -0.104 0.000 0.629 212 A CB -1.218 17.750 19.000 -0.055 0.000 0.826 212 A HN 0.396 nan 8.150 nan 0.000 0.447 213 A N -0.433 122.376 122.820 -0.017 0.000 1.908 213 A HA -0.168 4.152 4.320 0.001 0.000 0.218 213 A C 2.478 180.098 177.584 0.061 0.000 1.181 213 A CA 2.894 54.979 52.037 0.080 0.000 0.627 213 A CB -1.544 17.380 19.000 -0.127 0.000 0.818 213 A HN 0.898 nan 8.150 nan 0.000 0.445 214 T N -1.552 112.977 114.554 -0.041 0.000 2.777 214 T HA -0.091 4.259 4.350 0.001 0.000 0.266 214 T C 1.848 176.545 174.700 -0.005 0.000 1.040 214 T CA 1.401 63.485 62.100 -0.028 0.000 1.141 214 T CB -0.618 68.219 68.868 -0.052 0.000 0.868 214 T HN 0.362 nan 8.240 nan 0.000 0.444 215 I N 1.154 121.689 120.570 -0.058 0.000 2.127 215 I HA -0.215 3.956 4.170 0.001 0.000 0.241 215 I C 2.734 178.820 176.117 -0.052 0.000 1.075 215 I CA 2.080 63.320 61.300 -0.100 0.000 1.334 215 I CB -0.570 37.302 38.000 -0.213 0.000 1.040 215 I HN 0.379 nan 8.210 nan 0.000 0.405 216 H N -0.461 118.613 119.070 0.007 0.000 2.456 216 H HA -0.165 4.392 4.556 0.000 0.000 0.296 216 H C 2.227 177.585 175.328 0.049 0.000 1.079 216 H CA 1.093 57.122 56.048 -0.032 0.000 1.322 216 H CB 0.049 29.751 29.762 -0.100 0.000 1.388 216 H HN 0.290 nan 8.280 nan 0.000 0.538 217 M N 0.695 120.484 119.600 0.315 0.000 2.374 217 M HA -0.074 4.406 4.480 0.001 0.000 0.264 217 M C 1.838 178.237 176.300 0.165 0.000 1.067 217 M CA 1.282 56.759 55.300 0.295 0.000 1.103 217 M CB 0.187 32.892 32.600 0.174 0.000 1.402 217 M HN 0.455 nan 8.290 nan 0.000 0.444 218 I N -3.834 116.797 120.570 0.102 0.000 3.526 218 I HA 0.089 4.259 4.170 0.001 0.000 0.294 218 I C 1.853 177.995 176.117 0.041 0.000 1.229 218 I CA 0.907 62.245 61.300 0.063 0.000 1.408 218 I CB -0.332 37.690 38.000 0.038 0.000 1.127 218 I HN 0.146 nan 8.210 nan 0.000 0.439 219 T N -3.357 111.219 114.554 0.036 0.000 3.037 219 T HA 0.112 4.462 4.350 0.001 0.000 0.252 219 T C 0.711 175.420 174.700 0.016 0.000 1.073 219 T CA 0.671 62.784 62.100 0.021 0.000 1.091 219 T CB -0.006 68.868 68.868 0.009 0.000 0.935 219 T HN 0.348 nan 8.240 nan 0.000 0.488 220 D N 1.214 121.618 120.400 0.007 0.000 3.216 220 D HA 0.282 4.923 4.640 0.001 0.000 0.348 220 D C -2.234 173.931 176.300 -0.225 0.000 1.407 220 D CA -1.542 52.400 54.000 -0.097 0.000 0.744 220 D CB 0.925 41.656 40.800 -0.116 0.000 1.264 220 D HN 0.092 nan 8.370 nan 0.000 0.543 221 P HA 0.036 nan 4.420 nan 0.000 0.228 221 P C 1.495 178.752 177.300 -0.071 0.000 1.151 221 P CA 0.566 63.657 63.100 -0.014 0.000 0.770 221 P CB 0.154 31.975 31.700 0.203 0.000 0.786 222 G N 1.449 110.174 108.800 -0.125 0.000 2.484 222 G HA2 -0.228 3.732 3.960 0.001 0.000 0.218 222 G HA3 -0.228 3.732 3.960 0.001 0.000 0.218 222 G C 1.568 176.340 174.900 -0.213 0.000 1.130 222 G CA 0.227 45.266 45.100 -0.102 0.000 0.784 222 G HN 0.398 nan 8.290 nan 0.000 0.543 223 R N -1.054 119.181 120.500 -0.442 0.000 2.339 223 R HA 0.173 4.513 4.340 0.001 0.000 0.199 223 R C -0.328 175.631 176.300 -0.569 0.000 1.018 223 R CA 0.082 55.835 56.100 -0.579 0.000 1.036 223 R CB -0.294 29.536 30.300 -0.785 0.000 0.899 223 R HN 0.162 nan 8.270 nan 0.000 0.473 224 F N 0.563 120.366 119.950 -0.244 0.000 2.436 224 F HA 0.285 4.812 4.527 0.000 0.000 0.340 224 F C 0.675 176.444 175.800 -0.052 0.000 1.113 224 F CA -1.812 56.034 58.000 -0.257 0.000 1.022 224 F CB 1.714 40.323 39.000 -0.651 0.000 1.128 224 F HN -0.103 nan 8.300 nan 0.000 0.466 225 D N 1.333 121.865 120.400 0.222 0.000 3.154 225 D HA 0.160 4.800 4.640 0.001 0.000 0.278 225 D C -0.594 175.832 176.300 0.211 0.000 1.460 225 D CA 0.854 54.982 54.000 0.213 0.000 1.114 225 D CB 0.409 41.309 40.800 0.167 0.000 1.151 225 D HN 0.111 nan 8.370 nan 0.000 0.376 226 V N 1.777 121.775 119.914 0.139 0.000 2.459 226 V HA 0.444 4.564 4.120 0.001 0.000 0.295 226 V C -0.091 176.000 176.094 -0.005 0.000 1.029 226 V CA -0.664 61.674 62.300 0.064 0.000 0.874 226 V CB 1.754 33.574 31.823 -0.005 0.000 0.985 226 V HN 0.151 nan 8.190 nan 0.000 0.438 227 I N 4.532 125.075 120.570 -0.044 0.000 2.406 227 I HA 0.495 4.666 4.170 0.001 0.000 0.290 227 I C -0.534 175.531 176.117 -0.086 0.000 0.999 227 I CA -0.714 60.502 61.300 -0.141 0.000 1.124 227 I CB 2.019 39.843 38.000 -0.295 0.000 1.289 227 I HN 0.350 nan 8.210 nan 0.000 0.441 228 V N 6.059 125.923 119.914 -0.083 0.000 2.513 228 V HA 0.733 4.854 4.120 0.001 0.000 0.299 228 V C -0.256 175.792 176.094 -0.076 0.000 1.035 228 V CA 0.236 62.530 62.300 -0.010 0.000 0.889 228 V CB 2.010 33.868 31.823 0.059 0.000 0.988 228 V HN 0.909 nan 8.190 nan 0.000 0.440 229 T N 3.300 117.779 114.554 -0.126 0.000 2.665 229 T HA 0.352 4.703 4.350 0.001 0.000 0.303 229 T C -1.558 172.881 174.700 -0.435 0.000 1.334 229 T CA -0.149 61.722 62.100 -0.382 0.000 1.011 229 T CB 1.574 70.321 68.868 -0.201 0.000 1.573 229 T HN 0.906 nan 8.240 nan 0.000 0.492 230 D N 0.485 120.592 120.400 -0.490 0.000 2.506 230 D HA 0.264 4.904 4.640 0.001 0.000 0.272 230 D C 1.110 177.345 176.300 -0.108 0.000 1.214 230 D CA -0.467 53.408 54.000 -0.208 0.000 1.067 230 D CB 0.160 40.804 40.800 -0.260 0.000 1.117 230 D HN 0.591 nan 8.370 nan 0.000 0.578 231 N N -0.656 117.999 118.700 -0.075 0.000 2.058 231 N HA -0.148 4.593 4.740 0.001 0.000 0.191 231 N C 2.006 177.365 175.510 -0.252 0.000 1.037 231 N CA 0.761 53.761 53.050 -0.083 0.000 0.848 231 N CB -0.070 38.399 38.487 -0.029 0.000 1.021 231 N HN 0.494 nan 8.380 nan 0.000 0.422 232 L N 0.201 121.055 121.223 -0.614 0.000 1.976 232 L HA -0.169 4.171 4.340 0.001 0.000 0.209 232 L C 2.150 178.822 176.870 -0.330 0.000 1.071 232 L CA 1.525 55.861 54.840 -0.840 0.000 0.746 232 L CB -0.516 40.908 42.059 -1.058 0.000 0.890 232 L HN 0.066 nan 8.230 nan 0.000 0.432 233 F N 0.507 120.293 119.950 -0.273 0.000 2.161 233 F HA -0.101 4.426 4.527 0.001 0.000 0.300 233 F C 2.532 178.244 175.800 -0.147 0.000 1.089 233 F CA 0.970 58.841 58.000 -0.215 0.000 1.282 233 F CB -1.778 37.043 39.000 -0.299 0.000 1.010 233 F HN 0.155 nan 8.300 nan 0.000 0.485 234 G N -0.627 108.185 108.800 0.021 0.000 2.432 234 G HA2 -0.303 3.658 3.960 0.001 0.000 0.219 234 G HA3 -0.303 3.658 3.960 0.001 0.000 0.219 234 G C 1.304 176.232 174.900 0.047 0.000 1.135 234 G CA 1.091 46.199 45.100 0.013 0.000 0.767 234 G HN 0.388 nan 8.290 nan 0.000 0.550 235 D N 0.062 120.513 120.400 0.085 0.000 2.178 235 D HA -0.053 4.587 4.640 0.001 0.000 0.201 235 D C 2.376 178.737 176.300 0.102 0.000 0.980 235 D CA 0.690 54.770 54.000 0.133 0.000 0.842 235 D CB -0.108 40.876 40.800 0.307 0.000 0.948 235 D HN 0.398 nan 8.370 nan 0.000 0.472 236 I N 0.517 121.148 120.570 0.101 0.000 2.400 236 I HA -0.077 4.093 4.170 0.001 0.000 0.248 236 I C 2.299 178.440 176.117 0.040 0.000 1.109 236 I CA 0.532 61.878 61.300 0.076 0.000 1.425 236 I CB -0.266 37.790 38.000 0.092 0.000 1.094 236 I HN 0.161 nan 8.210 nan 0.000 0.425 237 I N -0.870 119.713 120.570 0.021 0.000 2.676 237 I HA -0.136 4.034 4.170 0.001 0.000 0.259 237 I C 2.481 178.613 176.117 0.024 0.000 1.194 237 I CA 1.422 62.716 61.300 -0.010 0.000 1.473 237 I CB -0.892 37.057 38.000 -0.085 0.000 1.096 237 I HN 0.196 nan 8.210 nan 0.000 0.443 238 T N -1.573 112.999 114.554 0.031 0.000 2.821 238 T HA -0.115 4.235 4.350 0.001 0.000 0.267 238 T C 1.433 176.152 174.700 0.031 0.000 1.046 238 T CA 1.508 63.629 62.100 0.035 0.000 1.139 238 T CB -0.537 68.345 68.868 0.022 0.000 0.871 238 T HN 0.291 nan 8.240 nan 0.000 0.454 239 D N 0.892 121.310 120.400 0.031 0.000 2.149 239 D HA 0.059 4.699 4.640 0.001 0.000 0.201 239 D C 1.887 178.207 176.300 0.032 0.000 0.972 239 D CA 0.332 54.348 54.000 0.027 0.000 0.835 239 D CB -0.406 40.410 40.800 0.026 0.000 0.966 239 D HN 0.234 nan 8.370 nan 0.000 0.476 240 L N 0.668 121.915 121.223 0.040 0.000 2.056 240 L HA 0.030 4.370 4.340 0.001 0.000 0.207 240 L C 2.014 178.930 176.870 0.077 0.000 1.078 240 L CA 1.500 56.369 54.840 0.049 0.000 0.749 240 L CB -0.904 41.181 42.059 0.042 0.000 0.901 240 L HN -0.019 nan 8.230 nan 0.000 0.433 241 A N -0.437 122.448 122.820 0.108 0.000 1.902 241 A HA -0.118 4.202 4.320 0.001 0.000 0.217 241 A C 2.471 180.070 177.584 0.025 0.000 1.181 241 A CA 1.865 53.996 52.037 0.158 0.000 0.623 241 A CB -1.171 17.964 19.000 0.225 0.000 0.818 241 A HN 0.555 nan 8.150 nan 0.000 0.443 242 A N -0.026 122.795 122.820 0.003 0.000 1.883 242 A HA 0.079 4.399 4.320 0.001 0.000 0.217 242 A C 2.540 180.126 177.584 0.003 0.000 1.186 242 A CA 2.424 54.452 52.037 -0.015 0.000 0.624 242 A CB -1.146 17.853 19.000 -0.001 0.000 0.822 242 A HN 1.128 nan 8.150 nan 0.000 0.444 243 A N -0.123 122.710 122.820 0.021 0.000 1.883 243 A HA -0.062 4.258 4.320 0.001 0.000 0.217 243 A C 2.317 179.916 177.584 0.025 0.000 1.186 243 A CA 2.497 54.548 52.037 0.024 0.000 0.624 243 A CB -1.327 17.691 19.000 0.029 0.000 0.822 243 A HN 1.229 nan 8.150 nan 0.000 0.444 244 V N -3.812 116.125 119.914 0.038 0.000 2.809 244 V HA -0.133 3.988 4.120 0.001 0.000 0.256 244 V C 1.871 177.977 176.094 0.020 0.000 1.080 244 V CA 1.627 63.954 62.300 0.045 0.000 1.102 244 V CB -1.418 30.458 31.823 0.089 0.000 0.705 244 V HN 0.508 nan 8.190 nan 0.000 0.475 245 C N 1.434 120.727 119.300 -0.011 0.000 2.673 245 C HA 0.703 5.163 4.460 0.001 0.000 0.274 245 C C 1.939 176.915 174.990 -0.025 0.000 1.276 245 C CA 0.408 59.394 59.018 -0.054 0.000 1.701 245 C CB -1.068 26.593 27.740 -0.132 0.000 1.836 245 C HN 0.986 nan 8.230 nan 0.000 0.596 246 G N -0.334 108.465 108.800 -0.000 0.000 2.205 246 G HA2 0.325 4.285 3.960 0.001 0.000 0.180 246 G HA3 0.325 4.285 3.960 0.001 0.000 0.180 246 G C 0.287 175.200 174.900 0.022 0.000 1.004 246 G CA -0.170 44.938 45.100 0.014 0.000 0.670 246 G HN 1.487 nan 8.290 nan 0.000 0.496 247 G N -1.087 107.725 108.800 0.020 0.000 2.402 247 G HA2 0.381 4.342 3.960 0.001 0.000 0.666 247 G HA3 0.381 4.342 3.960 0.001 0.000 0.666 247 G C 0.624 175.546 174.900 0.037 0.000 1.402 247 G CA 0.161 45.278 45.100 0.028 0.000 0.920 247 G HN 1.615 nan 8.290 nan 0.000 0.651 248 I N -0.418 120.177 120.570 0.041 0.000 2.361 248 I HA 0.157 4.327 4.170 0.001 0.000 0.251 248 I C 2.393 178.569 176.117 0.099 0.000 1.133 248 I CA 2.505 63.836 61.300 0.052 0.000 1.413 248 I CB -0.530 37.499 38.000 0.048 0.000 1.073 248 I HN 0.956 nan 8.210 nan 0.000 0.424 249 G N 1.420 110.286 108.800 0.109 0.000 2.499 249 G HA2 -0.144 3.816 3.960 0.001 0.000 0.221 249 G HA3 -0.144 3.816 3.960 0.001 0.000 0.221 249 G C 1.349 176.351 174.900 0.169 0.000 1.109 249 G CA 1.083 46.274 45.100 0.151 0.000 0.749 249 G HN 0.521 nan 8.290 nan 0.000 0.568 250 L N 0.239 121.531 121.223 0.115 0.000 3.110 250 L HA 0.532 4.872 4.340 0.001 0.000 0.266 250 L C 0.721 177.643 176.870 0.086 0.000 1.257 250 L CA -0.488 54.418 54.840 0.109 0.000 1.038 250 L CB 0.642 42.761 42.059 0.100 0.000 1.395 250 L HN 0.181 nan 8.230 nan 0.000 0.566 251 A N 0.348 123.205 122.820 0.061 0.000 2.350 251 A HA 0.894 5.215 4.320 0.001 0.000 0.324 251 A C -0.396 177.186 177.584 -0.004 0.000 1.118 251 A CA -0.308 51.740 52.037 0.020 0.000 0.783 251 A CB 1.299 20.299 19.000 -0.000 0.000 1.236 251 A HN 0.159 nan 8.150 nan 0.000 0.457 252 A N 0.759 123.577 122.820 -0.003 0.000 2.356 252 A HA 0.844 5.164 4.320 0.001 0.000 0.323 252 A C -0.132 177.443 177.584 -0.014 0.000 1.119 252 A CA -0.310 51.722 52.037 -0.008 0.000 0.790 252 A CB 1.415 20.431 19.000 0.027 0.000 1.273 252 A HN 1.608 nan 8.150 nan 0.000 0.452 253 S N 0.416 116.103 115.700 -0.021 0.000 2.594 253 S HA 0.654 5.124 4.470 0.001 0.000 0.296 253 S C -0.106 174.456 174.600 -0.063 0.000 1.124 253 S CA 0.096 58.267 58.200 -0.048 0.000 1.011 253 S CB 1.057 64.205 63.200 -0.086 0.000 1.016 253 S HN 1.592 nan 8.310 nan 0.000 0.485 254 G N 3.148 111.900 108.800 -0.081 0.000 2.332 254 G HA2 0.424 4.384 3.960 0.001 0.000 0.310 254 G HA3 0.424 4.384 3.960 0.001 0.000 0.310 254 G C -0.799 173.840 174.900 -0.434 0.000 1.123 254 G CA -0.591 44.332 45.100 -0.294 0.000 0.873 254 G HN 0.699 nan 8.290 nan 0.000 0.460 255 N N 2.006 120.261 118.700 -0.741 0.000 2.564 255 N HA 0.347 5.088 4.740 0.001 0.000 0.248 255 N C -0.945 174.037 175.510 -0.881 0.000 0.986 255 N CA -0.168 52.480 53.050 -0.670 0.000 0.921 255 N CB 1.889 39.957 38.487 -0.699 0.000 1.136 255 N HN 0.337 nan 8.380 nan 0.000 0.509 256 I N 0.923 121.194 120.570 -0.497 0.000 2.418 256 I HA 0.114 4.284 4.170 0.001 0.000 0.287 256 I C -0.167 175.770 176.117 -0.300 0.000 1.008 256 I CA -0.792 60.258 61.300 -0.416 0.000 1.104 256 I CB 1.926 39.702 38.000 -0.374 0.000 1.264 256 I HN 0.182 nan 8.210 nan 0.000 0.438 257 D N 5.884 126.220 120.400 -0.107 0.000 2.393 257 D HA 0.273 4.913 4.640 0.001 0.000 0.232 257 D C 0.827 177.133 176.300 0.009 0.000 1.192 257 D CA -0.207 53.712 54.000 -0.135 0.000 0.882 257 D CB 1.641 42.493 40.800 0.087 0.000 1.038 257 D HN 0.629 nan 8.370 nan 0.000 0.499 258 A N 2.956 125.771 122.820 -0.007 0.000 2.239 258 A HA -0.053 4.267 4.320 0.001 0.000 0.209 258 A C 1.805 179.524 177.584 0.225 0.000 1.171 258 A CA 1.188 53.341 52.037 0.193 0.000 0.768 258 A CB -0.515 18.615 19.000 0.217 0.000 0.790 258 A HN 0.609 nan 8.150 nan 0.000 0.478 259 T N -4.002 110.694 114.554 0.237 0.000 3.129 259 T HA 0.099 4.450 4.350 0.001 0.000 0.251 259 T C 0.949 175.742 174.700 0.154 0.000 1.117 259 T CA 0.423 62.630 62.100 0.179 0.000 1.034 259 T CB -0.390 68.580 68.868 0.171 0.000 0.968 259 T HN 0.571 nan 8.240 nan 0.000 0.526 260 R N -0.379 120.229 120.500 0.180 0.000 4.000 260 R HA -0.250 4.090 4.340 0.001 0.000 0.348 260 R C 1.569 177.949 176.300 0.133 0.000 1.204 260 R CA 0.602 56.804 56.100 0.169 0.000 0.987 260 R CB -2.161 28.217 30.300 0.130 0.000 1.446 260 R HN 0.593 nan 8.270 nan 0.000 0.555 261 A N 0.407 123.302 122.820 0.125 0.000 1.968 261 A HA -0.019 4.301 4.320 0.001 0.000 0.217 261 A C 0.793 178.433 177.584 0.094 0.000 1.169 261 A CA 0.876 52.973 52.037 0.099 0.000 0.638 261 A CB 0.055 19.111 19.000 0.094 0.000 0.812 261 A HN 0.347 nan 8.150 nan 0.000 0.446 262 N N -0.062 118.702 118.700 0.107 0.000 2.404 262 N HA 0.396 5.137 4.740 0.001 0.000 0.297 262 N C -3.148 172.450 175.510 0.147 0.000 1.163 262 N CA -1.483 51.625 53.050 0.096 0.000 0.864 262 N CB 1.424 39.936 38.487 0.041 0.000 1.247 262 N HN 0.046 nan 8.380 nan 0.000 0.510 263 P HA 0.132 nan 4.420 nan 0.000 0.275 263 P C -0.399 177.045 177.300 0.241 0.000 1.227 263 P CA -0.035 63.185 63.100 0.200 0.000 0.781 263 P CB 0.736 32.547 31.700 0.183 0.000 0.906 264 S N 2.630 118.434 115.700 0.174 0.000 2.617 264 S HA 0.471 4.941 4.470 0.001 0.000 0.269 264 S C 0.325 174.729 174.600 -0.328 0.000 1.292 264 S CA -0.442 57.660 58.200 -0.164 0.000 1.010 264 S CB 0.327 63.302 63.200 -0.374 0.000 0.944 264 S HN 0.534 nan 8.310 nan 0.000 0.536 265 M N 2.293 121.328 119.600 -0.942 0.000 2.535 265 M HA 0.601 5.081 4.480 0.001 0.000 0.314 265 M C -2.261 173.390 176.300 -1.081 0.000 1.153 265 M CA -0.523 54.374 55.300 -0.672 0.000 0.924 265 M CB 0.957 33.269 32.600 -0.480 0.000 1.710 265 M HN 0.623 nan 8.290 nan 0.000 0.451 266 F N 1.936 121.788 119.950 -0.162 0.000 2.588 266 F HA 0.596 5.123 4.527 0.000 0.000 0.310 266 F C -0.353 175.382 175.800 -0.107 0.000 1.082 266 F CA -0.437 57.484 58.000 -0.131 0.000 0.929 266 F CB 2.055 40.999 39.000 -0.093 0.000 1.254 266 F HN 0.630 nan 8.300 nan 0.000 0.455 267 E N 1.264 121.485 120.200 0.035 0.000 2.396 267 E HA 0.438 4.788 4.350 0.001 0.000 0.280 267 E C -3.412 173.137 176.600 -0.084 0.000 1.065 267 E CA -2.292 54.084 56.400 -0.041 0.000 0.831 267 E CB 2.680 32.325 29.700 -0.093 0.000 1.272 267 E HN 0.149 nan 8.360 nan 0.000 0.443 268 P HA 0.045 nan 4.420 nan 0.000 0.277 268 P C 0.928 178.022 177.300 -0.343 0.000 1.240 268 P CA -0.485 62.439 63.100 -0.294 0.000 0.798 268 P CB 1.473 32.840 31.700 -0.556 0.000 0.979 269 V N 1.243 121.008 119.914 -0.248 0.000 2.407 269 V HA -0.197 3.923 4.120 0.001 0.000 0.248 269 V C 1.328 177.331 176.094 -0.152 0.000 1.055 269 V CA 1.786 63.993 62.300 -0.155 0.000 1.049 269 V CB -2.100 29.684 31.823 -0.065 0.000 0.662 269 V HN 0.741 nan 8.190 nan 0.000 0.455 270 H N -0.134 118.934 119.070 -0.004 0.000 2.757 270 H HA 0.505 5.062 4.556 0.001 0.000 0.370 270 H C 0.668 175.991 175.328 -0.009 0.000 1.172 270 H CA -0.073 55.972 56.048 -0.004 0.000 1.426 270 H CB -0.042 29.721 29.762 0.002 0.000 1.438 270 H HN 0.132 nan 8.280 nan 0.000 0.612 271 G N -0.557 108.355 108.800 0.187 0.000 2.509 271 G HA2 0.247 4.208 3.960 0.001 0.000 0.269 271 G HA3 0.247 4.208 3.960 0.001 0.000 0.269 271 G C 0.719 175.704 174.900 0.142 0.000 1.416 271 G CA -0.292 44.876 45.100 0.112 0.000 1.052 271 G HN 0.817 nan 8.290 nan 0.000 0.542 272 S N -1.476 114.266 115.700 0.071 0.000 2.528 272 S HA 0.358 4.828 4.470 0.001 0.000 0.219 272 S C 1.485 176.105 174.600 0.032 0.000 0.985 272 S CA 1.046 59.280 58.200 0.058 0.000 0.914 272 S CB -0.122 63.102 63.200 0.039 0.000 0.776 272 S HN 2.091 nan 8.310 nan 0.000 0.526 273 A N 2.549 125.382 122.820 0.021 0.000 2.154 273 A HA -0.099 4.222 4.320 0.001 0.000 0.274 273 A C -0.762 176.824 177.584 0.004 0.000 1.373 273 A CA 0.584 52.622 52.037 0.002 0.000 0.751 273 A CB -1.898 17.087 19.000 -0.025 0.000 1.149 273 A HN 0.483 nan 8.150 nan 0.000 0.337 274 P HA -0.179 nan 4.420 nan 0.000 0.217 274 P C 1.140 178.445 177.300 0.008 0.000 1.148 274 P CA 1.530 64.639 63.100 0.015 0.000 0.834 274 P CB 0.115 31.828 31.700 0.020 0.000 0.783 275 D N -0.757 119.646 120.400 0.003 0.000 2.263 275 D HA -0.103 4.538 4.640 0.001 0.000 0.208 275 D C 1.499 177.796 176.300 -0.004 0.000 0.971 275 D CA 0.947 54.947 54.000 -0.000 0.000 0.867 275 D CB -0.013 40.786 40.800 -0.002 0.000 0.929 275 D HN 0.323 nan 8.370 nan 0.000 0.492 276 I N -3.131 117.434 120.570 -0.008 0.000 4.050 276 I HA 0.399 4.569 4.170 0.001 0.000 0.327 276 I C 0.261 176.372 176.117 -0.009 0.000 1.473 276 I CA -0.578 60.715 61.300 -0.012 0.000 1.124 276 I CB 0.409 38.396 38.000 -0.021 0.000 1.129 276 I HN -0.294 nan 8.210 nan 0.000 0.428 277 A N 1.891 124.710 122.820 -0.001 0.000 2.553 277 A HA 0.395 4.715 4.320 0.001 0.000 0.258 277 A C 1.519 179.105 177.584 0.003 0.000 1.069 277 A CA 0.961 53.000 52.037 0.004 0.000 0.767 277 A CB -0.978 18.030 19.000 0.013 0.000 0.997 277 A HN 1.354 nan 8.150 nan 0.000 0.512 278 G N 1.940 110.741 108.800 0.002 0.000 2.141 278 G HA2 -0.248 3.712 3.960 0.001 0.000 0.242 278 G HA3 -0.248 3.712 3.960 0.001 0.000 0.242 278 G C 0.382 175.281 174.900 -0.001 0.000 0.982 278 G CA 0.556 45.657 45.100 0.002 0.000 0.662 278 G HN 0.871 nan 8.290 nan 0.000 0.527 279 Q N -0.339 119.459 119.800 -0.004 0.000 2.247 279 Q HA 0.437 4.777 4.340 0.001 0.000 0.204 279 Q C 1.804 177.800 176.000 -0.007 0.000 0.872 279 Q CA 0.204 56.004 55.803 -0.005 0.000 0.951 279 Q CB 0.748 29.482 28.738 -0.007 0.000 1.099 279 Q HN 1.386 nan 8.270 nan 0.000 0.501 280 G N 1.485 110.281 108.800 -0.008 0.000 2.296 280 G HA2 -0.296 3.664 3.960 0.001 0.000 0.282 280 G HA3 -0.296 3.664 3.960 0.001 0.000 0.282 280 G C 0.621 175.514 174.900 -0.012 0.000 1.014 280 G CA 0.773 45.868 45.100 -0.009 0.000 0.812 280 G HN 0.470 nan 8.290 nan 0.000 0.508 281 I N 0.545 121.106 120.570 -0.015 0.000 2.628 281 I HA 0.201 4.371 4.170 0.001 0.000 0.255 281 I C 2.196 178.297 176.117 -0.026 0.000 1.119 281 I CA 0.494 61.784 61.300 -0.017 0.000 1.448 281 I CB -0.349 37.641 38.000 -0.017 0.000 1.133 281 I HN 0.391 nan 8.210 nan 0.000 0.438 282 A N 2.004 124.800 122.820 -0.039 0.000 2.608 282 A HA -0.181 4.140 4.320 0.001 0.000 0.239 282 A C 0.024 177.575 177.584 -0.055 0.000 1.018 282 A CA 0.461 52.457 52.037 -0.068 0.000 0.766 282 A CB -0.281 18.673 19.000 -0.076 0.000 0.928 282 A HN 0.380 nan 8.150 nan 0.000 0.512 283 D N 3.423 123.783 120.400 -0.066 0.000 2.325 283 D HA 0.300 4.940 4.640 0.001 0.000 0.251 283 D C -1.574 174.724 176.300 -0.003 0.000 1.196 283 D CA -1.960 52.028 54.000 -0.020 0.000 0.866 283 D CB 1.082 41.890 40.800 0.014 0.000 1.101 283 D HN 0.247 nan 8.370 nan 0.000 0.476 284 P HA 0.036 nan 4.420 nan 0.000 0.253 284 P C 0.934 178.259 177.300 0.041 0.000 1.260 284 P CA 0.080 63.199 63.100 0.031 0.000 0.800 284 P CB 0.325 32.020 31.700 -0.009 0.000 1.162 285 T N 0.510 115.093 114.554 0.049 0.000 2.652 285 T HA -0.159 4.191 4.350 0.001 0.000 0.267 285 T C 2.008 176.753 174.700 0.074 0.000 1.039 285 T CA 2.020 64.155 62.100 0.058 0.000 1.153 285 T CB -0.733 68.219 68.868 0.139 0.000 0.863 285 T HN 0.126 nan 8.240 nan 0.000 0.428 286 A N 1.486 124.377 122.820 0.118 0.000 1.902 286 A HA 0.187 4.507 4.320 0.001 0.000 0.217 286 A C 2.691 180.301 177.584 0.044 0.000 1.181 286 A CA 1.838 53.927 52.037 0.087 0.000 0.623 286 A CB -1.206 17.858 19.000 0.107 0.000 0.818 286 A HN 0.511 nan 8.150 nan 0.000 0.443 287 A N 0.003 122.864 122.820 0.069 0.000 1.917 287 A HA -0.187 4.133 4.320 0.001 0.000 0.219 287 A C 2.089 179.685 177.584 0.020 0.000 1.182 287 A CA 1.849 53.906 52.037 0.033 0.000 0.633 287 A CB -0.652 18.388 19.000 0.067 0.000 0.819 287 A HN 0.520 nan 8.150 nan 0.000 0.448 288 I N -0.984 119.597 120.570 0.019 0.000 2.439 288 I HA -0.231 3.940 4.170 0.001 0.000 0.251 288 I C 2.582 178.697 176.117 -0.003 0.000 1.139 288 I CA 1.128 62.427 61.300 -0.002 0.000 1.438 288 I CB -0.243 37.746 38.000 -0.018 0.000 1.085 288 I HN 0.316 nan 8.210 nan 0.000 0.427 289 M N 0.070 119.676 119.600 0.011 0.000 2.213 289 M HA -0.180 4.301 4.480 0.001 0.000 0.263 289 M C 2.533 178.841 176.300 0.014 0.000 1.062 289 M CA 1.917 57.227 55.300 0.016 0.000 1.105 289 M CB -0.529 32.096 32.600 0.042 0.000 1.385 289 M HN 0.372 nan 8.290 nan 0.000 0.417 290 S N 0.135 115.846 115.700 0.018 0.000 2.402 290 S HA -0.078 4.392 4.470 0.001 0.000 0.229 290 S C 1.822 176.421 174.600 -0.001 0.000 1.021 290 S CA 1.095 59.321 58.200 0.044 0.000 0.974 290 S CB -0.822 62.408 63.200 0.049 0.000 0.800 290 S HN 0.288 nan 8.310 nan 0.000 0.484 291 V N 2.613 122.511 119.914 -0.026 0.000 2.332 291 V HA -0.160 3.960 4.120 0.001 0.000 0.248 291 V C 3.181 179.205 176.094 -0.117 0.000 1.055 291 V CA 1.803 64.060 62.300 -0.072 0.000 1.038 291 V CB -1.585 30.213 31.823 -0.041 0.000 0.651 291 V HN 0.702 nan 8.190 nan 0.000 0.450 292 A N -0.397 122.377 122.820 -0.077 0.000 1.969 292 A HA -0.086 4.234 4.320 0.001 0.000 0.218 292 A C 2.188 179.705 177.584 -0.111 0.000 1.169 292 A CA 1.538 53.531 52.037 -0.075 0.000 0.635 292 A CB -0.417 18.562 19.000 -0.035 0.000 0.810 292 A HN 0.529 nan 8.150 nan 0.000 0.445 293 L N -0.984 120.167 121.223 -0.120 0.000 2.072 293 L HA -0.072 4.268 4.340 0.001 0.000 0.205 293 L C 2.535 179.058 176.870 -0.579 0.000 1.079 293 L CA 1.046 55.798 54.840 -0.147 0.000 0.752 293 L CB -0.538 41.566 42.059 0.075 0.000 0.906 293 L HN 0.475 nan 8.230 nan 0.000 0.436 294 L N -0.129 120.551 121.223 -0.904 0.000 2.042 294 L HA -0.252 4.088 4.340 0.001 0.000 0.210 294 L C 2.474 178.996 176.870 -0.580 0.000 1.076 294 L CA 1.480 55.489 54.840 -1.386 0.000 0.749 294 L CB -0.065 41.556 42.059 -0.729 0.000 0.893 294 L HN 0.194 nan 8.230 nan 0.000 0.432 295 L N -1.199 119.842 121.223 -0.304 0.000 2.056 295 L HA -0.189 4.151 4.340 0.001 0.000 0.207 295 L C 2.760 179.586 176.870 -0.074 0.000 1.078 295 L CA 1.438 56.198 54.840 -0.134 0.000 0.749 295 L CB -0.536 41.476 42.059 -0.078 0.000 0.901 295 L HN 0.284 nan 8.230 nan 0.000 0.433 296 S N -1.362 114.285 115.700 -0.088 0.000 2.428 296 S HA -0.224 4.247 4.470 0.001 0.000 0.230 296 S C 2.002 176.604 174.600 0.003 0.000 1.014 296 S CA 1.039 59.210 58.200 -0.049 0.000 0.957 296 S CB -0.204 62.945 63.200 -0.085 0.000 0.784 296 S HN 0.549 nan 8.310 nan 0.000 0.499 297 H N 1.132 120.150 119.070 -0.086 0.000 2.333 297 H HA 0.214 4.770 4.556 0.000 0.000 0.302 297 H C 1.579 176.929 175.328 0.038 0.000 1.075 297 H CA 1.616 57.670 56.048 0.010 0.000 1.348 297 H CB -0.377 29.440 29.762 0.092 0.000 1.393 297 H HN 0.329 nan 8.280 nan 0.000 0.509 298 L N -0.084 121.104 121.223 -0.057 0.000 2.700 298 L HA 0.001 4.341 4.340 0.001 0.000 0.240 298 L C 1.545 178.395 176.870 -0.033 0.000 1.162 298 L CA 0.797 55.603 54.840 -0.057 0.000 0.874 298 L CB -0.451 41.602 42.059 -0.009 0.000 1.001 298 L HN 0.781 nan 8.230 nan 0.000 0.447 299 G N -0.558 108.252 108.800 0.018 0.000 2.199 299 G HA2 -0.246 3.715 3.960 0.001 0.000 0.254 299 G HA3 -0.246 3.715 3.960 0.001 0.000 0.254 299 G C 0.352 175.317 174.900 0.108 0.000 0.982 299 G CA -0.218 44.932 45.100 0.083 0.000 0.632 299 G HN 0.374 nan 8.290 nan 0.000 0.529 300 E N 1.112 121.387 120.200 0.125 0.000 2.028 300 E HA 0.283 4.634 4.350 0.001 0.000 0.275 300 E C 1.168 177.869 176.600 0.169 0.000 1.171 300 E CA -0.453 55.996 56.400 0.083 0.000 1.186 300 E CB 0.057 29.772 29.700 0.025 0.000 1.256 300 E HN 0.524 nan 8.360 nan 0.000 0.474 301 H N 0.866 119.925 119.070 -0.018 0.000 2.319 301 H HA -0.117 4.440 4.556 0.000 0.000 0.299 301 H C 1.233 176.555 175.328 -0.009 0.000 1.092 301 H CA 1.190 57.232 56.048 -0.010 0.000 1.302 301 H CB 0.255 30.017 29.762 -0.001 0.000 1.373 301 H HN 0.298 nan 8.280 nan 0.000 0.497 302 D N 0.035 120.511 120.400 0.127 0.000 2.123 302 D HA -0.019 4.622 4.640 0.001 0.000 0.200 302 D C 2.270 178.592 176.300 0.036 0.000 0.976 302 D CA 1.170 55.209 54.000 0.065 0.000 0.831 302 D CB -0.387 40.436 40.800 0.038 0.000 0.974 302 D HN 0.355 nan 8.370 nan 0.000 0.469 303 A N 0.999 123.836 122.820 0.028 0.000 1.933 303 A HA -0.063 4.258 4.320 0.001 0.000 0.218 303 A C 2.268 179.853 177.584 0.002 0.000 1.175 303 A CA 2.192 54.235 52.037 0.009 0.000 0.628 303 A CB -0.593 18.409 19.000 0.002 0.000 0.814 303 A HN 0.239 nan 8.150 nan 0.000 0.444 304 A N -0.183 122.641 122.820 0.007 0.000 1.854 304 A HA 0.245 4.565 4.320 0.001 0.000 0.214 304 A C 2.538 180.119 177.584 -0.004 0.000 1.192 304 A CA 1.893 53.924 52.037 -0.010 0.000 0.611 304 A CB -1.195 17.792 19.000 -0.023 0.000 0.832 304 A HN 1.130 nan 8.150 nan 0.000 0.442 305 A N -0.191 122.636 122.820 0.011 0.000 1.927 305 A HA -0.232 4.088 4.320 0.001 0.000 0.220 305 A C 2.151 179.739 177.584 0.007 0.000 1.185 305 A CA 1.978 54.024 52.037 0.014 0.000 0.639 305 A CB -0.451 18.569 19.000 0.033 0.000 0.820 305 A HN 0.584 nan 8.150 nan 0.000 0.451 306 R N -1.483 119.020 120.500 0.005 0.000 1.730 306 R HA 0.098 4.438 4.340 0.001 0.000 0.133 306 R C 1.928 178.220 176.300 -0.012 0.000 0.773 306 R CA 0.900 56.998 56.100 -0.002 0.000 1.633 306 R CB -0.961 29.338 30.300 -0.002 0.000 0.594 306 R HN 0.150 nan 8.270 nan 0.000 0.666 307 V N 2.014 121.918 119.914 -0.016 0.000 2.403 307 V HA -0.451 3.669 4.120 0.001 0.000 0.252 307 V C 1.743 177.817 176.094 -0.034 0.000 1.152 307 V CA 2.321 64.605 62.300 -0.025 0.000 1.099 307 V CB -0.718 31.089 31.823 -0.027 0.000 0.913 307 V HN 0.524 nan 8.190 nan 0.000 0.461 308 D N -0.849 119.532 120.400 -0.031 0.000 2.137 308 D HA -0.188 4.452 4.640 0.001 0.000 0.189 308 D C 2.303 178.558 176.300 -0.075 0.000 0.998 308 D CA 1.698 55.670 54.000 -0.045 0.000 0.839 308 D CB -0.335 40.456 40.800 -0.016 0.000 0.962 308 D HN 0.419 nan 8.370 nan 0.000 0.446 309 R N 0.489 120.961 120.500 -0.047 0.000 2.096 309 R HA -0.017 4.323 4.340 0.001 0.000 0.235 309 R C 2.200 178.470 176.300 -0.049 0.000 1.127 309 R CA 1.062 57.134 56.100 -0.047 0.000 0.968 309 R CB -0.918 29.369 30.300 -0.022 0.000 0.861 309 R HN 0.183 nan 8.270 nan 0.000 0.440 310 A N 0.810 123.607 122.820 -0.037 0.000 1.972 310 A HA -0.078 4.243 4.320 0.001 0.000 0.219 310 A C 2.498 180.070 177.584 -0.020 0.000 1.169 310 A CA 1.328 53.350 52.037 -0.025 0.000 0.635 310 A CB -0.387 18.598 19.000 -0.024 0.000 0.810 310 A HN 0.099 nan 8.150 nan 0.000 0.446 311 V N -0.183 119.700 119.914 -0.052 0.000 2.283 311 V HA -0.235 3.885 4.120 0.001 0.000 0.243 311 V C 2.372 178.395 176.094 -0.118 0.000 1.039 311 V CA 2.151 64.419 62.300 -0.053 0.000 1.016 311 V CB -0.841 30.925 31.823 -0.094 0.000 0.650 311 V HN 0.631 nan 8.190 nan 0.000 0.449 312 E N 0.411 120.467 120.200 -0.240 0.000 2.049 312 E HA -0.288 4.062 4.350 0.001 0.000 0.198 312 E C 2.322 178.841 176.600 -0.135 0.000 1.007 312 E CA 1.592 57.819 56.400 -0.290 0.000 0.809 312 E CB -0.424 29.129 29.700 -0.245 0.000 0.749 312 E HN 0.587 nan 8.360 nan 0.000 0.450 313 A N 1.140 123.919 122.820 -0.069 0.000 1.873 313 A HA -0.310 4.010 4.320 0.001 0.000 0.218 313 A C 2.010 179.588 177.584 -0.009 0.000 1.193 313 A CA 2.263 54.283 52.037 -0.028 0.000 0.629 313 A CB -1.026 17.970 19.000 -0.005 0.000 0.826 313 A HN 0.426 nan 8.150 nan 0.000 0.447 314 H N 0.127 119.157 119.070 -0.068 0.000 2.319 314 H HA -0.118 4.438 4.556 0.001 0.000 0.297 314 H C 1.679 176.979 175.328 -0.047 0.000 1.097 314 H CA 2.289 58.306 56.048 -0.052 0.000 1.285 314 H CB -0.418 29.313 29.762 -0.052 0.000 1.368 314 H HN 0.381 nan 8.280 nan 0.000 0.495 315 L N -0.487 120.547 121.223 -0.314 0.000 2.072 315 L HA -0.008 4.333 4.340 0.001 0.000 0.205 315 L C 2.840 179.600 176.870 -0.185 0.000 1.079 315 L CA 0.929 55.577 54.840 -0.320 0.000 0.752 315 L CB -0.717 41.239 42.059 -0.172 0.000 0.906 315 L HN 0.416 nan 8.230 nan 0.000 0.436 316 A N -0.307 122.443 122.820 -0.117 0.000 2.121 316 A HA -0.146 4.174 4.320 0.001 0.000 0.218 316 A C 2.130 179.678 177.584 -0.061 0.000 1.154 316 A CA 1.934 53.933 52.037 -0.064 0.000 0.679 316 A CB -0.645 18.332 19.000 -0.039 0.000 0.795 316 A HN 0.535 nan 8.150 nan 0.000 0.458 317 T N -3.614 110.891 114.554 -0.081 0.000 3.043 317 T HA 0.103 4.453 4.350 0.001 0.000 0.272 317 T C 1.550 176.212 174.700 -0.062 0.000 0.990 317 T CA 0.382 62.450 62.100 -0.053 0.000 0.897 317 T CB -0.211 68.643 68.868 -0.024 0.000 1.111 317 T HN 0.606 nan 8.240 nan 0.000 0.529 318 R N 1.605 122.029 120.500 -0.127 0.000 2.189 318 R HA 0.288 4.628 4.340 0.001 0.000 0.218 318 R C 2.016 178.283 176.300 -0.056 0.000 1.074 318 R CA 1.341 57.375 56.100 -0.109 0.000 0.991 318 R CB -1.085 29.067 30.300 -0.247 0.000 0.883 318 R HN 0.441 nan 8.270 nan 0.000 0.457 319 G N 0.317 109.084 108.800 -0.055 0.000 3.181 319 G HA2 -0.408 3.552 3.960 0.001 0.000 0.322 319 G HA3 -0.408 3.552 3.960 0.001 0.000 0.322 319 G C 0.796 175.680 174.900 -0.027 0.000 1.246 319 G CA 0.821 45.902 45.100 -0.032 0.000 0.989 319 G HN 0.456 nan 8.290 nan 0.000 0.607 320 S N 0.846 116.537 115.700 -0.016 0.000 2.702 320 S HA 0.211 4.682 4.470 0.001 0.000 0.257 320 S C 0.055 174.654 174.600 -0.002 0.000 0.981 320 S CA 0.647 58.841 58.200 -0.010 0.000 1.414 320 S CB 0.668 63.863 63.200 -0.007 0.000 1.239 320 S HN 1.113 nan 8.310 nan 0.000 0.676 321 E N 2.194 122.396 120.200 0.003 0.000 2.316 321 E HA 0.306 4.656 4.350 0.001 0.000 0.275 321 E C -0.610 175.999 176.600 0.014 0.000 1.029 321 E CA -0.520 55.884 56.400 0.008 0.000 0.871 321 E CB 0.573 30.279 29.700 0.009 0.000 1.022 321 E HN 0.131 nan 8.360 nan 0.000 0.418 322 R N 2.842 123.348 120.500 0.011 0.000 2.480 322 R HA 0.106 4.447 4.340 0.001 0.000 0.303 322 R C -0.445 175.864 176.300 0.016 0.000 0.985 322 R CA 0.305 56.411 56.100 0.012 0.000 1.051 322 R CB 0.095 30.398 30.300 0.006 0.000 0.935 322 R HN 0.466 nan 8.270 nan 0.000 0.410 323 L N 2.425 123.661 121.223 0.023 0.000 2.346 323 L HA 0.537 4.877 4.340 0.001 0.000 0.276 323 L C 0.228 177.104 176.870 0.011 0.000 1.006 323 L CA -0.801 54.053 54.840 0.024 0.000 0.817 323 L CB 1.973 44.062 42.059 0.050 0.000 1.272 323 L HN 0.647 nan 8.230 nan 0.000 0.421 324 A N 1.519 124.340 122.820 0.002 0.000 2.287 324 A HA 0.416 4.737 4.320 0.001 0.000 0.273 324 A C 1.205 178.780 177.584 -0.014 0.000 1.091 324 A CA -0.077 51.957 52.037 -0.006 0.000 0.817 324 A CB 0.390 19.386 19.000 -0.007 0.000 1.069 324 A HN 0.861 nan 8.150 nan 0.000 0.492 325 T N 1.157 115.701 114.554 -0.017 0.000 2.597 325 T HA -0.240 4.110 4.350 0.001 0.000 0.267 325 T C 2.242 176.922 174.700 -0.033 0.000 1.053 325 T CA 2.738 64.823 62.100 -0.024 0.000 1.165 325 T CB -0.601 68.256 68.868 -0.018 0.000 0.863 325 T HN 1.034 nan 8.240 nan 0.000 0.427 326 S N 1.608 117.293 115.700 -0.025 0.000 2.383 326 S HA -0.146 4.324 4.470 0.001 0.000 0.227 326 S C 1.677 176.257 174.600 -0.035 0.000 1.026 326 S CA 1.217 59.401 58.200 -0.027 0.000 0.981 326 S CB -0.565 62.624 63.200 -0.018 0.000 0.818 326 S HN 0.323 nan 8.310 nan 0.000 0.472 327 D N 1.931 122.314 120.400 -0.029 0.000 2.127 327 D HA -0.098 4.543 4.640 0.001 0.000 0.190 327 D C 2.137 178.402 176.300 -0.059 0.000 1.000 327 D CA 1.506 55.489 54.000 -0.030 0.000 0.839 327 D CB -0.817 39.976 40.800 -0.012 0.000 0.955 327 D HN 0.317 nan 8.370 nan 0.000 0.446 328 V N 0.806 120.669 119.914 -0.085 0.000 2.287 328 V HA -0.203 3.917 4.120 0.001 0.000 0.248 328 V C 2.537 178.487 176.094 -0.240 0.000 1.053 328 V CA 2.096 64.269 62.300 -0.212 0.000 1.027 328 V CB -1.189 30.505 31.823 -0.215 0.000 0.646 328 V HN 0.286 nan 8.190 nan 0.000 0.447 329 G N -0.127 108.589 108.800 -0.140 0.000 2.529 329 G HA2 -0.383 3.577 3.960 0.001 0.000 0.219 329 G HA3 -0.383 3.577 3.960 0.001 0.000 0.219 329 G C 1.512 176.360 174.900 -0.087 0.000 1.177 329 G CA 1.342 46.381 45.100 -0.102 0.000 0.773 329 G HN 0.546 nan 8.290 nan 0.000 0.573 330 E N 0.627 120.787 120.200 -0.068 0.000 2.106 330 E HA -0.050 4.300 4.350 0.001 0.000 0.192 330 E C 2.604 179.175 176.600 -0.049 0.000 0.984 330 E CA 0.943 57.315 56.400 -0.047 0.000 0.806 330 E CB -0.302 29.380 29.700 -0.031 0.000 0.750 330 E HN 0.466 nan 8.360 nan 0.000 0.458 331 R N -0.137 120.324 120.500 -0.065 0.000 2.105 331 R HA -0.077 4.264 4.340 0.001 0.000 0.239 331 R C 2.495 178.766 176.300 -0.048 0.000 1.135 331 R CA 1.644 57.718 56.100 -0.044 0.000 0.967 331 R CB -0.443 29.841 30.300 -0.027 0.000 0.861 331 R HN 0.298 nan 8.270 nan 0.000 0.442 332 I N 0.567 121.078 120.570 -0.098 0.000 2.315 332 I HA -0.252 3.918 4.170 0.001 0.000 0.248 332 I C 2.590 178.682 176.117 -0.041 0.000 1.117 332 I CA 0.877 62.132 61.300 -0.074 0.000 1.404 332 I CB -0.508 37.425 38.000 -0.112 0.000 1.071 332 I HN 0.197 nan 8.210 nan 0.000 0.419 333 A N 1.395 124.192 122.820 -0.039 0.000 1.883 333 A HA -0.404 3.916 4.320 0.001 0.000 0.222 333 A C 2.575 180.149 177.584 -0.016 0.000 1.339 333 A CA 3.037 55.059 52.037 -0.025 0.000 0.692 333 A CB -1.391 17.596 19.000 -0.022 0.000 0.845 333 A HN 0.464 nan 8.150 nan 0.000 0.467 334 A N -0.712 122.101 122.820 -0.013 0.000 1.900 334 A HA -0.116 4.204 4.320 0.001 0.000 0.225 334 A C 2.463 180.043 177.584 -0.006 0.000 1.414 334 A CA 3.606 55.639 52.037 -0.006 0.000 0.702 334 A CB -1.389 17.610 19.000 -0.002 0.000 0.845 334 A HN 1.684 nan 8.150 nan 0.000 0.478 335 A N -1.267 121.550 122.820 -0.005 0.000 2.235 335 A HA 0.452 4.772 4.320 0.001 0.000 0.208 335 A C 1.090 178.669 177.584 -0.008 0.000 1.172 335 A CA 0.002 52.035 52.037 -0.006 0.000 0.786 335 A CB -0.489 18.508 19.000 -0.006 0.000 0.804 335 A HN 0.489 nan 8.150 nan 0.000 0.479 336 L N 0.000 121.217 121.223 -0.010 0.000 2.949 336 L HA 0.000 4.340 4.340 0.001 0.000 0.249 336 L CA 0.000 54.834 54.840 -0.010 0.000 0.813 336 L CB 0.000 42.051 42.059 -0.013 0.000 0.961 336 L HN 0.000 nan 8.230 nan 0.000 0.502