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 1j7x_1_A DATA FIRST_RESID 2 DATA SEQUENCE DPSVTHVLHQ LCDILANNYA FSERIPTLLQ HLPNLDYSTV ISEEDIAAKL DATA SEQUENCE NYELQSLTED PRLVLKSKTD TLVXPGDSIQ AENIPEDEAX LQALVNTVFK DATA SEQUENCE VSILPGNIGY LRFDQFADVS VIAKLAPFIV NTVWEPITIT ENLIIDLRYN DATA SEQUENCE VGGSSTAVPL LLSYFLDPET KIHLFTLHNR QQNSTDEVYS HPKVLGKPYG DATA SEQUENCE SKKGVYVLTS HQTATAAEEF AYLXQSLSRA TIIGEITSGN LXHSKVFPFG DATA SEQUENCE DTQLSVTVPI INFIDSNGDY WLGGGVVPDA IVLADEALDK AKEIIAFHPP DATA SEQUENCE LA 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.279 176.300 -0.034 0.000 2.045 2 D CA 0.000 53.989 54.000 -0.017 0.000 0.868 2 D CB 0.000 40.792 40.800 -0.014 0.000 0.688 3 P HA -0.193 nan 4.420 nan 0.000 0.216 3 P C 1.607 178.891 177.300 -0.025 0.000 1.154 3 P CA 2.997 66.075 63.100 -0.037 0.000 0.865 3 P CB 0.013 31.683 31.700 -0.050 0.000 0.789 4 S N -1.446 114.235 115.700 -0.031 0.000 2.399 4 S HA -0.133 4.337 4.470 -0.001 0.000 0.231 4 S C 1.961 176.546 174.600 -0.025 0.000 1.022 4 S CA 1.486 59.682 58.200 -0.007 0.000 0.983 4 S CB -1.669 61.520 63.200 -0.018 0.000 0.803 4 S HN -0.017 nan 8.310 nan 0.000 0.480 5 V N 3.020 122.888 119.914 -0.077 0.000 2.307 5 V HA -0.145 3.975 4.120 -0.001 0.000 0.245 5 V C 3.229 179.189 176.094 -0.222 0.000 1.045 5 V CA 2.064 64.258 62.300 -0.177 0.000 1.024 5 V CB -1.674 30.015 31.823 -0.222 0.000 0.651 5 V HN 0.859 nan 8.190 nan 0.000 0.449 6 T N -1.966 112.499 114.554 -0.149 0.000 2.915 6 T HA -0.269 4.081 4.350 -0.001 0.000 0.269 6 T C 1.826 176.524 174.700 -0.004 0.000 1.071 6 T CA 1.792 63.824 62.100 -0.113 0.000 1.132 6 T CB -0.526 68.295 68.868 -0.078 0.000 0.878 6 T HN 0.587 nan 8.240 nan 0.000 0.479 7 H N 1.027 120.049 119.070 -0.080 0.000 2.321 7 H HA 0.082 4.637 4.556 -0.001 0.000 0.300 7 H C 2.058 177.363 175.328 -0.038 0.000 1.087 7 H CA 1.743 57.778 56.048 -0.021 0.000 1.319 7 H CB -0.575 29.173 29.762 -0.024 0.000 1.379 7 H HN 0.251 nan 8.280 nan 0.000 0.501 8 V N 0.313 120.125 119.914 -0.170 0.000 2.323 8 V HA -0.176 3.943 4.120 -0.001 0.000 0.244 8 V C 2.600 178.494 176.094 -0.333 0.000 1.041 8 V CA 1.450 63.483 62.300 -0.446 0.000 1.025 8 V CB -0.771 30.692 31.823 -0.601 0.000 0.656 8 V HN 0.359 nan 8.190 nan 0.000 0.451 9 L N -0.049 121.033 121.223 -0.234 0.000 2.012 9 L HA -0.254 4.085 4.340 -0.001 0.000 0.210 9 L C 2.509 179.352 176.870 -0.045 0.000 1.073 9 L CA 2.376 57.124 54.840 -0.153 0.000 0.748 9 L CB -0.994 40.927 42.059 -0.230 0.000 0.891 9 L HN 0.493 nan 8.230 nan 0.000 0.431 10 H N -1.061 117.948 119.070 -0.102 0.000 2.353 10 H HA -0.162 4.393 4.556 -0.001 0.000 0.300 10 H C 2.078 177.388 175.328 -0.031 0.000 1.090 10 H CA 2.006 58.021 56.048 -0.055 0.000 1.327 10 H CB 0.272 30.008 29.762 -0.044 0.000 1.383 10 H HN 0.551 nan 8.280 nan 0.000 0.508 11 Q N 0.077 119.797 119.800 -0.133 0.000 2.079 11 Q HA -0.130 4.209 4.340 -0.001 0.000 0.200 11 Q C 2.572 178.575 176.000 0.005 0.000 0.974 11 Q CA 1.161 56.906 55.803 -0.095 0.000 0.840 11 Q CB -0.037 28.751 28.738 0.083 0.000 0.898 11 Q HN 0.313 nan 8.270 nan 0.000 0.430 12 L N 0.586 121.896 121.223 0.146 0.000 1.990 12 L HA -0.225 4.114 4.340 -0.001 0.000 0.213 12 L C 2.219 179.082 176.870 -0.012 0.000 1.072 12 L CA 1.875 56.805 54.840 0.151 0.000 0.755 12 L CB -0.840 41.296 42.059 0.128 0.000 0.889 12 L HN 0.272 nan 8.230 nan 0.000 0.432 13 C N -0.275 119.003 119.300 -0.037 0.000 2.413 13 C HA -0.153 4.307 4.460 -0.001 0.000 0.277 13 C C 2.476 177.414 174.990 -0.086 0.000 1.265 13 C CA 1.005 59.995 59.018 -0.047 0.000 1.752 13 C CB -1.181 26.548 27.740 -0.018 0.000 1.998 13 C HN 0.724 nan 8.230 nan 0.000 0.489 14 D N 0.753 121.063 120.400 -0.150 0.000 2.097 14 D HA -0.101 4.539 4.640 -0.001 0.000 0.197 14 D C 1.992 178.191 176.300 -0.168 0.000 0.984 14 D CA 1.143 55.044 54.000 -0.164 0.000 0.826 14 D CB -0.150 40.506 40.800 -0.240 0.000 0.973 14 D HN 0.210 nan 8.370 nan 0.000 0.460 15 I N 0.646 121.085 120.570 -0.219 0.000 2.127 15 I HA -0.244 3.926 4.170 -0.001 0.000 0.241 15 I C 2.547 178.478 176.117 -0.310 0.000 1.075 15 I CA 0.938 62.007 61.300 -0.385 0.000 1.334 15 I CB -1.187 36.514 38.000 -0.498 0.000 1.040 15 I HN 0.216 nan 8.210 nan 0.000 0.405 16 L N 0.656 121.770 121.223 -0.182 0.000 2.012 16 L HA -0.211 4.129 4.340 -0.001 0.000 0.210 16 L C 2.826 179.698 176.870 0.003 0.000 1.073 16 L CA 1.562 56.355 54.840 -0.077 0.000 0.748 16 L CB -0.799 41.218 42.059 -0.069 0.000 0.891 16 L HN 0.207 nan 8.230 nan 0.000 0.431 17 A N 0.080 122.887 122.820 -0.022 0.000 1.940 17 A HA -0.193 4.127 4.320 -0.001 0.000 0.219 17 A C 1.978 179.562 177.584 -0.001 0.000 1.176 17 A CA 1.957 53.997 52.037 0.005 0.000 0.631 17 A CB -0.447 18.546 19.000 -0.011 0.000 0.814 17 A HN 0.493 nan 8.150 nan 0.000 0.446 18 N N -0.860 117.815 118.700 -0.041 0.000 2.392 18 N HA 0.005 4.745 4.740 -0.001 0.000 0.177 18 N C 0.563 176.059 175.510 -0.022 0.000 1.066 18 N CA 1.100 54.130 53.050 -0.032 0.000 0.895 18 N CB -0.039 38.419 38.487 -0.048 0.000 0.988 18 N HN 0.677 nan 8.380 nan 0.000 0.457 19 N N -1.072 117.601 118.700 -0.045 0.000 2.325 19 N HA -0.014 4.726 4.740 -0.001 0.000 0.220 19 N C -0.272 175.291 175.510 0.088 0.000 1.176 19 N CA -0.347 52.704 53.050 0.002 0.000 0.861 19 N CB 0.224 38.651 38.487 -0.100 0.000 1.230 19 N HN 0.046 nan 8.380 nan 0.000 0.479 20 Y N 2.750 123.023 120.300 -0.045 0.000 2.650 20 Y HA 0.228 4.777 4.550 -0.001 0.000 0.331 20 Y C 1.420 177.330 175.900 0.017 0.000 1.165 20 Y CA -0.988 57.115 58.100 0.005 0.000 1.473 20 Y CB 0.198 38.673 38.460 0.026 0.000 1.224 20 Y HN 0.162 nan 8.280 nan 0.000 0.533 21 A N 5.962 128.612 122.820 -0.283 0.000 1.958 21 A HA -0.242 4.077 4.320 -0.001 0.000 0.221 21 A C 0.946 178.175 177.584 -0.591 0.000 1.178 21 A CA 1.281 53.061 52.037 -0.427 0.000 0.642 21 A CB -1.021 17.703 19.000 -0.460 0.000 0.816 21 A HN 0.621 nan 8.150 nan 0.000 0.453 22 F N 1.087 120.501 119.950 -0.894 0.000 2.573 22 F HA 0.182 4.709 4.527 -0.001 0.000 0.349 22 F C 1.872 177.490 175.800 -0.303 0.000 1.213 22 F CA -0.055 57.610 58.000 -0.559 0.000 1.300 22 F CB -0.038 38.617 39.000 -0.575 0.000 1.661 22 F HN 0.291 nan 8.300 nan 0.000 0.616 23 S N 0.090 115.771 115.700 -0.030 0.000 2.407 23 S HA -0.275 4.194 4.470 -0.001 0.000 0.235 23 S C 1.883 176.530 174.600 0.078 0.000 1.036 23 S CA 1.615 59.841 58.200 0.042 0.000 1.013 23 S CB -0.440 62.770 63.200 0.018 0.000 0.820 23 S HN 0.684 nan 8.310 nan 0.000 0.476 24 E N 1.679 121.929 120.200 0.083 0.000 2.409 24 E HA -0.129 4.220 4.350 -0.001 0.000 0.198 24 E C 1.709 178.352 176.600 0.072 0.000 1.024 24 E CA 0.634 57.076 56.400 0.070 0.000 0.861 24 E CB -0.355 29.384 29.700 0.064 0.000 0.788 24 E HN 0.653 nan 8.360 nan 0.000 0.521 25 R N -0.060 120.510 120.500 0.118 0.000 2.300 25 R HA 0.183 4.522 4.340 -0.001 0.000 0.199 25 R C 2.031 178.414 176.300 0.137 0.000 0.920 25 R CA -0.117 56.059 56.100 0.127 0.000 1.046 25 R CB 0.148 30.569 30.300 0.201 0.000 0.984 25 R HN 0.122 nan 8.270 nan 0.000 0.493 26 I N 1.488 122.141 120.570 0.139 0.000 2.179 26 I HA -0.117 4.053 4.170 -0.001 0.000 0.242 26 I C -0.751 175.406 176.117 0.066 0.000 1.088 26 I CA 1.110 62.478 61.300 0.113 0.000 1.357 26 I CB -1.900 36.160 38.000 0.100 0.000 1.051 26 I HN -0.053 nan 8.210 nan 0.000 0.409 27 P HA -0.140 nan 4.420 nan 0.000 0.214 27 P C 1.836 179.144 177.300 0.013 0.000 1.163 27 P CA 1.929 65.044 63.100 0.025 0.000 0.889 27 P CB -0.174 31.537 31.700 0.019 0.000 0.790 28 T N -0.578 113.991 114.554 0.025 0.000 2.788 28 T HA -0.098 4.252 4.350 -0.001 0.000 0.268 28 T C 1.740 176.484 174.700 0.072 0.000 1.044 28 T CA 1.018 63.133 62.100 0.025 0.000 1.139 28 T CB -0.843 68.067 68.868 0.070 0.000 0.867 28 T HN 0.042 nan 8.240 nan 0.000 0.454 29 L N 0.404 121.680 121.223 0.088 0.000 2.093 29 L HA 0.004 4.343 4.340 -0.001 0.000 0.208 29 L C 2.287 179.200 176.870 0.071 0.000 1.085 29 L CA 0.640 55.536 54.840 0.094 0.000 0.755 29 L CB -0.346 41.750 42.059 0.062 0.000 0.904 29 L HN 0.237 nan 8.230 nan 0.000 0.435 30 L N -0.472 120.776 121.223 0.042 0.000 2.291 30 L HA -0.135 4.205 4.340 -0.001 0.000 0.214 30 L C 2.525 179.401 176.870 0.010 0.000 1.120 30 L CA 1.334 56.191 54.840 0.029 0.000 0.799 30 L CB -0.850 41.222 42.059 0.022 0.000 0.925 30 L HN 0.423 nan 8.230 nan 0.000 0.446 31 Q N -1.298 118.481 119.800 -0.035 0.000 2.123 31 Q HA -0.086 4.253 4.340 -0.001 0.000 0.196 31 Q C 2.122 178.062 176.000 -0.100 0.000 0.958 31 Q CA 1.013 56.751 55.803 -0.110 0.000 0.841 31 Q CB -0.021 28.574 28.738 -0.238 0.000 0.915 31 Q HN 0.545 nan 8.270 nan 0.000 0.455 32 H N 0.545 119.626 119.070 0.018 0.000 2.343 32 H HA 0.087 4.642 4.556 -0.001 0.000 0.303 32 H C 2.356 177.705 175.328 0.035 0.000 1.068 32 H CA 0.658 56.715 56.048 0.015 0.000 1.359 32 H CB -0.059 29.703 29.762 0.000 0.000 1.402 32 H HN 0.106 nan 8.280 nan 0.000 0.515 33 L N 0.440 121.772 121.223 0.182 0.000 2.043 33 L HA -0.159 4.180 4.340 -0.001 0.000 0.212 33 L C -0.481 176.524 176.870 0.224 0.000 1.075 33 L CA 1.416 56.360 54.840 0.173 0.000 0.752 33 L CB -1.415 40.723 42.059 0.131 0.000 0.891 33 L HN 0.260 nan 8.230 nan 0.000 0.432 34 P HA -0.069 nan 4.420 nan 0.000 0.233 34 P C 0.819 178.224 177.300 0.175 0.000 1.167 34 P CA 0.940 64.142 63.100 0.170 0.000 0.770 34 P CB -0.015 31.740 31.700 0.092 0.000 0.837 35 N N -0.910 117.869 118.700 0.132 0.000 2.424 35 N HA 0.020 4.759 4.740 -0.001 0.000 0.178 35 N C 0.454 175.984 175.510 0.034 0.000 1.060 35 N CA 0.103 53.204 53.050 0.085 0.000 0.901 35 N CB -0.412 38.120 38.487 0.076 0.000 0.979 35 N HN -0.012 nan 8.380 nan 0.000 0.451 36 L N 0.505 121.713 121.223 -0.025 0.000 2.482 36 L HA 0.022 4.361 4.340 -0.001 0.000 0.273 36 L C 0.175 176.819 176.870 -0.377 0.000 1.228 36 L CA -0.119 54.555 54.840 -0.276 0.000 0.827 36 L CB 0.124 41.853 42.059 -0.550 0.000 1.099 36 L HN 0.214 nan 8.230 nan 0.000 0.494 37 D N 0.491 120.681 120.400 -0.350 0.000 2.393 37 D HA 0.110 4.750 4.640 -0.001 0.000 0.232 37 D C -0.591 175.510 176.300 -0.331 0.000 1.192 37 D CA -0.010 53.851 54.000 -0.232 0.000 0.882 37 D CB 0.124 40.849 40.800 -0.125 0.000 1.038 37 D HN 0.235 nan 8.370 nan 0.000 0.499 38 Y N 1.720 122.020 120.300 0.001 0.000 2.833 38 Y HA 0.164 4.714 4.550 -0.001 0.000 0.339 38 Y C 1.174 177.070 175.900 -0.007 0.000 1.032 38 Y CA -0.496 57.601 58.100 -0.005 0.000 1.450 38 Y CB 0.337 38.793 38.460 -0.006 0.000 1.296 38 Y HN 0.382 nan 8.280 nan 0.000 0.535 39 S N -3.094 112.664 115.700 0.097 0.000 2.651 39 S HA 0.149 4.619 4.470 -0.001 0.000 0.246 39 S C 0.773 175.396 174.600 0.038 0.000 1.039 39 S CA -0.270 57.971 58.200 0.068 0.000 1.013 39 S CB 0.038 63.265 63.200 0.045 0.000 0.861 39 S HN 0.249 nan 8.310 nan 0.000 0.485 40 T N 1.406 115.982 114.554 0.035 0.000 3.004 40 T HA 0.259 4.608 4.350 -0.001 0.000 0.266 40 T C 0.271 174.984 174.700 0.021 0.000 0.986 40 T CA 0.267 62.375 62.100 0.013 0.000 0.902 40 T CB 0.778 69.639 68.868 -0.011 0.000 1.118 40 T HN 0.535 nan 8.240 nan 0.000 0.522 41 V N 0.357 120.300 119.914 0.049 0.000 2.384 41 V HA 0.801 4.921 4.120 -0.001 0.000 0.287 41 V C -0.613 175.505 176.094 0.040 0.000 1.020 41 V CA -1.033 61.296 62.300 0.049 0.000 0.850 41 V CB 1.414 33.288 31.823 0.084 0.000 0.987 41 V HN 0.158 nan 8.190 nan 0.000 0.436 42 I N 5.176 125.759 120.570 0.021 0.000 2.908 42 I HA 0.678 4.847 4.170 -0.001 0.000 0.319 42 I C -0.257 175.864 176.117 0.006 0.000 1.471 42 I CA 0.614 61.921 61.300 0.011 0.000 0.809 42 I CB 0.648 38.653 38.000 0.008 0.000 2.186 42 I HN 1.157 nan 8.210 nan 0.000 0.607 43 S N 1.250 116.953 115.700 0.006 0.000 2.604 43 S HA 0.296 4.765 4.470 -0.001 0.000 0.296 43 S C 0.500 175.103 174.600 0.005 0.000 1.097 43 S CA -0.604 57.599 58.200 0.005 0.000 0.883 43 S CB 0.654 63.856 63.200 0.005 0.000 1.081 43 S HN 0.341 nan 8.310 nan 0.000 0.448 44 E N 1.905 122.108 120.200 0.005 0.000 2.114 44 E HA -0.264 4.085 4.350 -0.001 0.000 0.199 44 E C 1.598 178.204 176.600 0.011 0.000 1.008 44 E CA 1.825 58.228 56.400 0.006 0.000 0.810 44 E CB -0.128 29.584 29.700 0.020 0.000 0.739 44 E HN 0.845 nan 8.360 nan 0.000 0.456 45 E N 0.688 120.896 120.200 0.014 0.000 2.085 45 E HA -0.231 4.119 4.350 -0.001 0.000 0.194 45 E C 1.571 178.178 176.600 0.012 0.000 0.994 45 E CA 1.528 57.936 56.400 0.015 0.000 0.801 45 E CB 0.131 29.838 29.700 0.011 0.000 0.743 45 E HN 0.199 nan 8.360 nan 0.000 0.453 46 D N 0.198 120.604 120.400 0.009 0.000 2.117 46 D HA -0.146 4.494 4.640 -0.001 0.000 0.198 46 D C 1.992 178.306 176.300 0.023 0.000 0.982 46 D CA 0.778 54.785 54.000 0.011 0.000 0.828 46 D CB -0.183 40.624 40.800 0.011 0.000 0.967 46 D HN 0.232 nan 8.370 nan 0.000 0.464 47 I N 1.898 122.481 120.570 0.021 0.000 2.163 47 I HA -0.235 3.935 4.170 -0.001 0.000 0.243 47 I C 2.543 178.672 176.117 0.020 0.000 1.085 47 I CA 0.850 62.163 61.300 0.021 0.000 1.347 47 I CB -0.876 37.106 38.000 -0.031 0.000 1.044 47 I HN -0.091 nan 8.210 nan 0.000 0.408 48 A N 0.260 123.089 122.820 0.015 0.000 1.877 48 A HA -0.152 4.167 4.320 -0.001 0.000 0.216 48 A C 2.532 180.144 177.584 0.047 0.000 1.186 48 A CA 2.168 54.226 52.037 0.035 0.000 0.620 48 A CB -1.216 17.811 19.000 0.045 0.000 0.822 48 A HN 0.414 nan 8.150 nan 0.000 0.443 49 A N -0.307 122.536 122.820 0.038 0.000 1.902 49 A HA -0.162 4.157 4.320 -0.001 0.000 0.217 49 A C 2.087 179.705 177.584 0.056 0.000 1.181 49 A CA 2.446 54.507 52.037 0.039 0.000 0.623 49 A CB -0.416 18.589 19.000 0.008 0.000 0.818 49 A HN 0.464 nan 8.150 nan 0.000 0.443 50 K N 0.132 120.561 120.400 0.047 0.000 2.001 50 K HA 0.012 4.332 4.320 -0.001 0.000 0.208 50 K C 1.740 178.396 176.600 0.093 0.000 1.048 50 K CA 1.564 57.886 56.287 0.058 0.000 0.932 50 K CB -0.683 31.848 32.500 0.051 0.000 0.715 50 K HN 0.427 nan 8.250 nan 0.000 0.437 51 L N 0.538 121.818 121.223 0.094 0.000 2.131 51 L HA -0.156 4.183 4.340 -0.001 0.000 0.210 51 L C 2.010 178.920 176.870 0.067 0.000 1.092 51 L CA 1.610 56.502 54.840 0.086 0.000 0.759 51 L CB -0.488 41.613 42.059 0.070 0.000 0.903 51 L HN 0.342 nan 8.230 nan 0.000 0.435 52 N N -1.289 117.456 118.700 0.076 0.000 2.142 52 N HA -0.235 4.504 4.740 -0.001 0.000 0.186 52 N C 1.844 177.406 175.510 0.087 0.000 1.023 52 N CA 0.908 53.999 53.050 0.069 0.000 0.852 52 N CB -0.106 38.427 38.487 0.076 0.000 0.998 52 N HN 0.202 nan 8.380 nan 0.000 0.424 53 Y N 1.749 122.039 120.300 -0.018 0.000 2.200 53 Y HA -0.145 4.405 4.550 -0.001 0.000 0.290 53 Y C 2.370 178.243 175.900 -0.044 0.000 1.137 53 Y CA 1.349 59.431 58.100 -0.030 0.000 1.163 53 Y CB -0.067 38.372 38.460 -0.034 0.000 0.988 53 Y HN -0.016 nan 8.280 nan 0.000 0.518 54 E N 0.129 120.363 120.200 0.057 0.000 2.047 54 E HA -0.158 4.192 4.350 -0.001 0.000 0.191 54 E C 2.167 178.712 176.600 -0.092 0.000 0.987 54 E CA 1.512 57.886 56.400 -0.044 0.000 0.799 54 E CB -0.530 29.166 29.700 -0.005 0.000 0.752 54 E HN 0.522 nan 8.360 nan 0.000 0.449 55 L N 0.311 121.501 121.223 -0.055 0.000 2.042 55 L HA -0.233 4.106 4.340 -0.001 0.000 0.210 55 L C 2.468 179.273 176.870 -0.107 0.000 1.076 55 L CA 1.180 55.974 54.840 -0.078 0.000 0.749 55 L CB -0.442 41.576 42.059 -0.068 0.000 0.893 55 L HN 0.171 nan 8.230 nan 0.000 0.432 56 Q N -0.574 119.153 119.800 -0.121 0.000 2.167 56 Q HA -0.097 4.242 4.340 -0.001 0.000 0.202 56 Q C 2.448 178.331 176.000 -0.195 0.000 0.970 56 Q CA 1.283 57.002 55.803 -0.139 0.000 0.855 56 Q CB -0.273 28.381 28.738 -0.140 0.000 0.911 56 Q HN 0.426 nan 8.270 nan 0.000 0.438 57 S N 0.662 116.201 115.700 -0.269 0.000 2.402 57 S HA 0.004 4.474 4.470 -0.001 0.000 0.229 57 S C 1.930 176.416 174.600 -0.191 0.000 1.021 57 S CA 0.693 58.732 58.200 -0.268 0.000 0.974 57 S CB 0.000 63.005 63.200 -0.325 0.000 0.800 57 S HN 0.297 nan 8.310 nan 0.000 0.484 58 L N 0.815 121.939 121.223 -0.166 0.000 2.375 58 L HA 0.062 4.402 4.340 -0.001 0.000 0.215 58 L C 2.424 179.240 176.870 -0.090 0.000 1.108 58 L CA 1.292 56.056 54.840 -0.126 0.000 0.830 58 L CB -0.423 41.574 42.059 -0.103 0.000 0.959 58 L HN 0.455 nan 8.230 nan 0.000 0.457 59 T N -5.684 108.816 114.554 -0.091 0.000 2.964 59 T HA 0.111 4.460 4.350 -0.001 0.000 0.249 59 T C 0.688 175.335 174.700 -0.089 0.000 1.000 59 T CA -0.148 61.910 62.100 -0.071 0.000 0.992 59 T CB 0.295 69.159 68.868 -0.006 0.000 1.087 59 T HN 0.220 nan 8.240 nan 0.000 0.489 60 E N 1.525 121.675 120.200 -0.082 0.000 2.476 60 E HA -0.174 4.176 4.350 -0.001 0.000 0.251 60 E C -0.958 175.627 176.600 -0.025 0.000 1.130 60 E CA 0.675 57.035 56.400 -0.067 0.000 0.736 60 E CB -1.231 28.421 29.700 -0.080 0.000 1.298 60 E HN 0.570 nan 8.360 nan 0.000 0.400 61 D N -0.585 119.823 120.400 0.013 0.000 2.408 61 D HA 0.211 4.850 4.640 -0.001 0.000 0.261 61 D C -1.972 174.367 176.300 0.065 0.000 1.190 61 D CA -2.453 51.601 54.000 0.090 0.000 0.910 61 D CB 1.191 42.133 40.800 0.236 0.000 1.097 61 D HN -0.199 nan 8.370 nan 0.000 0.522 62 P HA -0.037 nan 4.420 nan 0.000 0.226 62 P C 1.060 178.373 177.300 0.023 0.000 1.146 62 P CA 0.682 63.794 63.100 0.020 0.000 0.773 62 P CB 0.299 32.003 31.700 0.007 0.000 0.772 63 R N -1.125 119.404 120.500 0.048 0.000 2.148 63 R HA 0.025 4.365 4.340 -0.001 0.000 0.223 63 R C 0.693 177.031 176.300 0.064 0.000 1.088 63 R CA 0.240 56.367 56.100 0.046 0.000 0.985 63 R CB -0.624 29.717 30.300 0.068 0.000 0.880 63 R HN 0.161 nan 8.270 nan 0.000 0.451 64 L N 1.341 122.605 121.223 0.069 0.000 2.283 64 L HA 0.324 4.664 4.340 -0.001 0.000 0.287 64 L C -0.773 176.101 176.870 0.007 0.000 1.073 64 L CA -0.075 54.776 54.840 0.018 0.000 0.822 64 L CB 1.380 43.382 42.059 -0.095 0.000 1.186 64 L HN -0.229 nan 8.230 nan 0.000 0.436 65 V N 6.423 126.354 119.914 0.028 0.000 2.891 65 V HA 0.464 4.583 4.120 -0.001 0.000 0.304 65 V C -1.155 174.981 176.094 0.071 0.000 1.171 65 V CA -0.690 61.634 62.300 0.040 0.000 0.943 65 V CB 2.227 34.070 31.823 0.034 0.000 1.037 65 V HN 0.623 nan 8.190 nan 0.000 0.427 66 L N 6.858 128.137 121.223 0.093 0.000 2.305 66 L HA 0.624 4.963 4.340 -0.001 0.000 0.281 66 L C 0.296 177.232 176.870 0.110 0.000 1.085 66 L CA 0.643 55.572 54.840 0.148 0.000 0.813 66 L CB 1.024 43.183 42.059 0.166 0.000 1.157 66 L HN 0.650 nan 8.230 nan 0.000 0.436 67 K N 0.765 121.236 120.400 0.118 0.000 2.495 67 K HA 0.465 4.785 4.320 -0.001 0.000 0.268 67 K C -0.932 175.722 176.600 0.089 0.000 1.008 67 K CA -0.933 55.403 56.287 0.081 0.000 0.882 67 K CB 2.017 34.550 32.500 0.054 0.000 1.443 67 K HN 0.449 nan 8.250 nan 0.000 0.447 68 S N 0.528 116.266 115.700 0.064 0.000 2.562 68 S HA 0.034 4.504 4.470 -0.001 0.000 0.281 68 S C 0.749 175.381 174.600 0.053 0.000 1.333 68 S CA 0.059 58.295 58.200 0.061 0.000 1.052 68 S CB 0.517 63.742 63.200 0.042 0.000 0.884 68 S HN 0.547 nan 8.310 nan 0.000 0.506 69 K N 2.350 122.783 120.400 0.055 0.000 2.281 69 K HA -0.091 4.228 4.320 -0.001 0.000 0.203 69 K C 1.935 178.548 176.600 0.021 0.000 1.046 69 K CA 1.578 57.886 56.287 0.036 0.000 0.938 69 K CB -0.394 32.129 32.500 0.038 0.000 0.737 69 K HN 0.638 nan 8.250 nan 0.000 0.458 70 T N 1.495 116.063 114.554 0.023 0.000 2.788 70 T HA -0.104 4.246 4.350 -0.001 0.000 0.268 70 T C 0.809 175.515 174.700 0.010 0.000 1.044 70 T CA 1.260 63.369 62.100 0.015 0.000 1.139 70 T CB -0.075 68.803 68.868 0.017 0.000 0.867 70 T HN 0.204 nan 8.240 nan 0.000 0.454 71 D N 2.265 122.673 120.400 0.014 0.000 2.538 71 D HA 0.064 4.703 4.640 -0.001 0.000 0.234 71 D C 0.341 176.643 176.300 0.003 0.000 1.191 71 D CA 0.145 54.150 54.000 0.009 0.000 0.828 71 D CB -0.109 40.699 40.800 0.013 0.000 0.981 71 D HN 0.430 nan 8.370 nan 0.000 0.490 72 T N -0.932 113.622 114.554 -0.002 0.000 3.005 72 T HA 0.439 4.789 4.350 -0.001 0.000 0.323 72 T C 0.955 175.642 174.700 -0.021 0.000 1.131 72 T CA -0.620 61.472 62.100 -0.013 0.000 0.977 72 T CB 0.457 69.314 68.868 -0.019 0.000 1.055 72 T HN 0.104 nan 8.240 nan 0.000 0.562 73 L N 0.979 122.188 121.223 -0.023 0.000 5.820 73 L HA -0.209 4.130 4.340 -0.001 0.000 0.267 73 L C 0.658 177.516 176.870 -0.021 0.000 1.167 73 L CA 0.479 55.302 54.840 -0.027 0.000 1.356 73 L CB -1.320 40.716 42.059 -0.037 0.000 2.143 73 L HN 0.598 nan 8.230 nan 0.000 0.883 77 G N 0.741 109.541 108.800 -0.001 0.000 2.630 77 G HA2 0.365 4.325 3.960 -0.001 0.000 0.236 77 G HA3 0.365 4.325 3.960 -0.001 0.000 0.236 77 G C -0.729 174.178 174.900 0.012 0.000 1.248 77 G CA -0.182 44.922 45.100 0.007 0.000 0.844 77 G HN 0.527 nan 8.290 nan 0.000 0.588 78 D N 0.500 120.907 120.400 0.012 0.000 2.408 78 D HA 0.296 4.936 4.640 -0.001 0.000 0.261 78 D C 0.309 176.617 176.300 0.013 0.000 1.190 78 D CA -0.143 53.864 54.000 0.011 0.000 0.910 78 D CB 1.265 42.068 40.800 0.004 0.000 1.097 78 D HN 0.424 nan 8.370 nan 0.000 0.522 79 S N 0.662 116.375 115.700 0.022 0.000 2.758 79 S HA 0.467 4.936 4.470 -0.001 0.000 0.292 79 S C 0.604 175.212 174.600 0.013 0.000 1.131 79 S CA -0.881 57.332 58.200 0.021 0.000 0.997 79 S CB 1.339 64.567 63.200 0.045 0.000 1.111 79 S HN 0.186 nan 8.310 nan 0.000 0.552 80 I N 2.206 122.777 120.570 0.003 0.000 2.828 80 I HA 0.024 4.194 4.170 -0.001 0.000 0.292 80 I C 0.562 176.688 176.117 0.015 0.000 1.206 80 I CA 0.752 62.052 61.300 -0.001 0.000 1.420 80 I CB -0.974 37.018 38.000 -0.013 0.000 1.368 80 I HN 0.601 nan 8.210 nan 0.000 0.556 81 Q N 4.908 124.716 119.800 0.013 0.000 2.222 81 Q HA 0.418 4.757 4.340 -0.001 0.000 0.252 81 Q C 0.967 176.980 176.000 0.021 0.000 0.926 81 Q CA -0.401 55.414 55.803 0.020 0.000 0.899 81 Q CB 1.638 30.385 28.738 0.016 0.000 1.250 81 Q HN 0.714 nan 8.270 nan 0.000 0.441 82 A N 2.545 125.382 122.820 0.028 0.000 1.940 82 A HA -0.229 4.091 4.320 -0.001 0.000 0.219 82 A C 1.443 179.040 177.584 0.022 0.000 1.176 82 A CA 1.947 54.002 52.037 0.030 0.000 0.631 82 A CB -0.386 18.636 19.000 0.037 0.000 0.814 82 A HN 0.826 nan 8.150 nan 0.000 0.446 83 E N -0.629 119.582 120.200 0.019 0.000 2.516 83 E HA -0.103 4.247 4.350 -0.001 0.000 0.199 83 E C 0.035 176.640 176.600 0.008 0.000 1.069 83 E CA 1.084 57.492 56.400 0.014 0.000 0.876 83 E CB -0.344 29.363 29.700 0.013 0.000 0.843 83 E HN 0.646 nan 8.360 nan 0.000 0.530 84 N N 0.398 119.102 118.700 0.006 0.000 2.241 84 N HA 0.259 4.999 4.740 -0.001 0.000 0.238 84 N C -0.756 174.750 175.510 -0.007 0.000 1.244 84 N CA -0.226 52.823 53.050 -0.001 0.000 0.880 84 N CB 0.841 39.326 38.487 -0.003 0.000 1.179 84 N HN 0.100 nan 8.380 nan 0.000 0.513 85 I N 1.719 122.288 120.570 -0.002 0.000 2.371 85 I HA 0.267 4.437 4.170 -0.001 0.000 0.290 85 I C -1.813 174.295 176.117 -0.015 0.000 1.028 85 I CA -1.736 59.559 61.300 -0.008 0.000 1.345 85 I CB 0.638 38.644 38.000 0.010 0.000 1.407 85 I HN -0.168 nan 8.210 nan 0.000 0.501 86 P HA 0.054 nan 4.420 nan 0.000 0.270 86 P C 0.235 177.514 177.300 -0.035 0.000 1.223 86 P CA -0.178 62.896 63.100 -0.043 0.000 0.785 86 P CB 0.801 32.457 31.700 -0.073 0.000 0.923 87 E N -0.143 120.044 120.200 -0.022 0.000 2.201 87 E HA -0.025 4.324 4.350 -0.001 0.000 0.193 87 E C 0.356 176.954 176.600 -0.004 0.000 0.957 87 E CA 0.512 56.912 56.400 -0.000 0.000 0.858 87 E CB -0.144 29.561 29.700 0.008 0.000 0.816 87 E HN 0.564 nan 8.360 nan 0.000 0.475 88 D N 1.712 122.096 120.400 -0.026 0.000 2.425 88 D HA -0.052 4.588 4.640 -0.001 0.000 0.247 88 D C 0.619 176.879 176.300 -0.067 0.000 1.147 88 D CA 0.243 54.227 54.000 -0.027 0.000 0.879 88 D CB 1.057 41.837 40.800 -0.032 0.000 1.179 88 D HN 0.021 nan 8.370 nan 0.000 0.456 89 E N 2.179 122.376 120.200 -0.006 0.000 2.118 89 E HA -0.124 4.226 4.350 -0.001 0.000 0.195 89 E C 0.954 177.476 176.600 -0.130 0.000 0.992 89 E CA 0.623 57.023 56.400 -0.000 0.000 0.804 89 E CB 0.046 29.881 29.700 0.225 0.000 0.741 89 E HN 0.568 nan 8.360 nan 0.000 0.458 93 Q N 1.646 121.031 119.800 -0.693 0.000 2.124 93 Q HA -0.048 4.292 4.340 -0.001 0.000 0.202 93 Q C 2.001 177.930 176.000 -0.119 0.000 0.977 93 Q CA 2.458 58.112 55.803 -0.249 0.000 0.850 93 Q CB -0.079 28.655 28.738 -0.007 0.000 0.901 93 Q HN 0.507 nan 8.270 nan 0.000 0.429 94 A N 0.044 122.785 122.820 -0.132 0.000 1.902 94 A HA -0.137 4.182 4.320 -0.001 0.000 0.217 94 A C 1.986 179.527 177.584 -0.071 0.000 1.181 94 A CA 1.463 53.453 52.037 -0.078 0.000 0.623 94 A CB -0.865 18.089 19.000 -0.075 0.000 0.818 94 A HN 0.473 nan 8.150 nan 0.000 0.443 95 L N 0.002 121.165 121.223 -0.101 0.000 2.017 95 L HA -0.110 4.229 4.340 -0.001 0.000 0.208 95 L C 2.401 179.246 176.870 -0.042 0.000 1.073 95 L CA 1.983 56.776 54.840 -0.079 0.000 0.745 95 L CB -0.681 41.319 42.059 -0.098 0.000 0.894 95 L HN 0.149 nan 8.230 nan 0.000 0.432 96 V N 0.461 120.366 119.914 -0.015 0.000 2.332 96 V HA -0.306 3.814 4.120 -0.001 0.000 0.248 96 V C 2.332 178.498 176.094 0.120 0.000 1.055 96 V CA 1.919 64.287 62.300 0.113 0.000 1.038 96 V CB -0.944 30.962 31.823 0.137 0.000 0.651 96 V HN 0.535 nan 8.190 nan 0.000 0.450 97 N N 0.344 119.068 118.700 0.040 0.000 2.381 97 N HA -0.114 4.626 4.740 -0.001 0.000 0.182 97 N C 1.898 177.418 175.510 0.016 0.000 1.025 97 N CA 1.835 54.904 53.050 0.031 0.000 0.888 97 N CB -0.278 38.213 38.487 0.007 0.000 0.965 97 N HN 0.754 nan 8.380 nan 0.000 0.438 98 T N -3.474 111.073 114.554 -0.012 0.000 3.037 98 T HA 0.159 4.508 4.350 -0.001 0.000 0.252 98 T C 1.944 176.595 174.700 -0.083 0.000 1.073 98 T CA 0.090 62.167 62.100 -0.038 0.000 1.091 98 T CB -0.244 68.595 68.868 -0.048 0.000 0.935 98 T HN -0.154 nan 8.240 nan 0.000 0.488 99 V N 0.223 120.057 119.914 -0.134 0.000 2.453 99 V HA 0.222 4.341 4.120 -0.001 0.000 0.247 99 V C 0.394 176.190 176.094 -0.496 0.000 1.048 99 V CA 0.859 62.947 62.300 -0.353 0.000 1.049 99 V CB -0.594 30.911 31.823 -0.531 0.000 0.672 99 V HN 0.469 nan 8.190 nan 0.000 0.457 100 F N 0.557 120.452 119.950 -0.091 0.000 2.402 100 F HA 0.480 5.006 4.527 -0.001 0.000 0.355 100 F C 0.151 175.906 175.800 -0.075 0.000 1.123 100 F CA -0.819 57.114 58.000 -0.111 0.000 1.021 100 F CB 1.101 39.948 39.000 -0.255 0.000 1.160 100 F HN -0.189 nan 8.300 nan 0.000 0.451 101 K N 4.013 124.482 120.400 0.114 0.000 2.253 101 K HA 0.661 4.980 4.320 -0.001 0.000 0.277 101 K C -1.564 175.100 176.600 0.107 0.000 1.053 101 K CA -0.343 56.006 56.287 0.103 0.000 0.892 101 K CB 1.007 33.583 32.500 0.126 0.000 1.102 101 K HN 0.548 nan 8.250 nan 0.000 0.469 102 V N 3.124 123.088 119.914 0.084 0.000 2.487 102 V HA 0.390 4.509 4.120 -0.001 0.000 0.298 102 V C -0.727 175.436 176.094 0.115 0.000 1.028 102 V CA -0.749 61.590 62.300 0.065 0.000 0.860 102 V CB 1.793 33.599 31.823 -0.029 0.000 0.991 102 V HN 0.839 nan 8.190 nan 0.000 0.427 103 S N 4.858 120.669 115.700 0.186 0.000 2.570 103 S HA 0.698 5.167 4.470 -0.001 0.000 0.286 103 S C -0.907 173.769 174.600 0.128 0.000 1.099 103 S CA -0.616 57.668 58.200 0.141 0.000 0.913 103 S CB 2.005 65.278 63.200 0.121 0.000 1.085 103 S HN 0.473 nan 8.310 nan 0.000 0.480 104 I N 2.919 123.538 120.570 0.082 0.000 2.359 104 I HA 0.327 4.497 4.170 -0.001 0.000 0.284 104 I C -0.266 175.887 176.117 0.060 0.000 1.018 104 I CA -0.357 60.991 61.300 0.080 0.000 1.173 104 I CB 0.340 38.379 38.000 0.065 0.000 1.326 104 I HN 0.496 nan 8.210 nan 0.000 0.462 105 L N 7.394 128.658 121.223 0.068 0.000 2.453 105 L HA 0.333 4.673 4.340 -0.001 0.000 0.261 105 L C -1.923 174.966 176.870 0.032 0.000 1.179 105 L CA -1.653 53.208 54.840 0.034 0.000 0.813 105 L CB 0.056 42.136 42.059 0.035 0.000 1.110 105 L HN 0.267 nan 8.230 nan 0.000 0.466 106 P HA 0.012 nan 4.420 nan 0.000 0.265 106 P C 0.594 177.905 177.300 0.019 0.000 1.187 106 P CA 0.779 63.887 63.100 0.014 0.000 0.766 106 P CB 0.520 32.222 31.700 0.003 0.000 0.820 107 G N 2.532 111.344 108.800 0.020 0.000 2.157 107 G HA2 -0.304 3.655 3.960 -0.001 0.000 0.248 107 G HA3 -0.304 3.655 3.960 -0.001 0.000 0.248 107 G C 0.556 175.479 174.900 0.039 0.000 0.979 107 G CA 0.154 45.267 45.100 0.022 0.000 0.650 107 G HN 0.723 nan 8.290 nan 0.000 0.529 108 N N -1.080 117.649 118.700 0.048 0.000 2.758 108 N HA -0.162 4.578 4.740 -0.001 0.000 0.248 108 N C -0.088 175.478 175.510 0.094 0.000 1.076 108 N CA 1.261 54.352 53.050 0.068 0.000 0.696 108 N CB -1.163 37.364 38.487 0.066 0.000 0.979 108 N HN 0.667 nan 8.380 nan 0.000 0.550 109 I N 0.441 121.067 120.570 0.092 0.000 2.354 109 I HA 0.440 4.609 4.170 -0.001 0.000 0.292 109 I C 1.563 177.762 176.117 0.137 0.000 0.989 109 I CA -0.560 60.810 61.300 0.117 0.000 1.188 109 I CB 0.935 38.987 38.000 0.087 0.000 1.342 109 I HN 0.249 nan 8.210 nan 0.000 0.457 110 G N 5.721 114.616 108.800 0.158 0.000 2.432 110 G HA2 0.236 4.196 3.960 -0.001 0.000 0.257 110 G HA3 0.236 4.196 3.960 -0.001 0.000 0.257 110 G C -1.371 173.627 174.900 0.163 0.000 1.238 110 G CA -0.057 45.125 45.100 0.137 0.000 0.838 110 G HN 0.542 nan 8.290 nan 0.000 0.547 111 Y N 2.855 123.175 120.300 0.033 0.000 2.338 111 Y HA 0.571 5.121 4.550 -0.001 0.000 0.333 111 Y C -1.221 174.697 175.900 0.029 0.000 0.968 111 Y CA -1.443 56.679 58.100 0.037 0.000 1.123 111 Y CB 1.869 40.350 38.460 0.035 0.000 1.165 111 Y HN 0.498 nan 8.280 nan 0.000 0.452 112 L N 7.589 128.501 121.223 -0.519 0.000 2.343 112 L HA 0.627 4.967 4.340 -0.001 0.000 0.278 112 L C -1.376 175.232 176.870 -0.436 0.000 0.996 112 L CA -0.616 54.023 54.840 -0.335 0.000 0.831 112 L CB 1.324 43.292 42.059 -0.151 0.000 1.232 112 L HN 0.767 nan 8.230 nan 0.000 0.413 113 R N 4.944 125.284 120.500 -0.268 0.000 2.599 113 R HA 0.798 5.138 4.340 -0.001 0.000 0.295 113 R C -1.883 174.493 176.300 0.127 0.000 0.963 113 R CA -0.521 55.509 56.100 -0.117 0.000 0.883 113 R CB 1.326 31.614 30.300 -0.021 0.000 1.171 113 R HN 0.628 nan 8.270 nan 0.000 0.450 114 F N 0.780 120.647 119.950 -0.139 0.000 2.641 114 F HA 0.441 4.967 4.527 -0.001 0.000 0.308 114 F C -1.020 174.676 175.800 -0.173 0.000 1.105 114 F CA -1.258 56.591 58.000 -0.252 0.000 0.964 114 F CB 1.583 40.302 39.000 -0.468 0.000 1.294 114 F HN 0.384 nan 8.300 nan 0.000 0.442 115 D N 0.767 121.088 120.400 -0.132 0.000 2.469 115 D HA 0.109 4.749 4.640 -0.001 0.000 0.215 115 D C -0.327 175.947 176.300 -0.043 0.000 1.154 115 D CA 0.475 54.417 54.000 -0.096 0.000 0.832 115 D CB 0.676 41.461 40.800 -0.026 0.000 1.008 115 D HN 0.779 nan 8.370 nan 0.000 0.506 116 Q N -1.137 118.648 119.800 -0.026 0.000 2.534 116 Q HA 0.512 4.852 4.340 -0.001 0.000 0.290 116 Q C -1.566 174.492 176.000 0.095 0.000 0.991 116 Q CA -0.907 54.936 55.803 0.067 0.000 0.783 116 Q CB 1.269 30.019 28.738 0.021 0.000 1.470 116 Q HN -0.195 nan 8.270 nan 0.000 0.406 117 F N 0.904 120.911 119.950 0.094 0.000 2.445 117 F HA 0.704 5.231 4.527 -0.001 0.000 0.348 117 F C -0.011 175.841 175.800 0.087 0.000 1.125 117 F CA -0.382 57.700 58.000 0.137 0.000 0.983 117 F CB 1.987 41.070 39.000 0.138 0.000 1.198 117 F HN 0.818 nan 8.300 nan 0.000 0.436 118 A N 2.590 125.507 122.820 0.161 0.000 2.287 118 A HA 0.362 4.681 4.320 -0.001 0.000 0.273 118 A C -0.344 177.335 177.584 0.158 0.000 1.091 118 A CA -0.554 51.558 52.037 0.124 0.000 0.817 118 A CB 0.328 19.367 19.000 0.065 0.000 1.069 118 A HN 0.724 nan 8.150 nan 0.000 0.492 119 D N -0.246 120.228 120.400 0.124 0.000 2.400 119 D HA 0.075 4.714 4.640 -0.001 0.000 0.238 119 D C 1.111 177.484 176.300 0.122 0.000 1.157 119 D CA 0.502 54.576 54.000 0.124 0.000 0.889 119 D CB 0.865 41.721 40.800 0.093 0.000 1.199 119 D HN 0.208 nan 8.370 nan 0.000 0.436 120 V N 2.564 122.555 119.914 0.129 0.000 2.568 120 V HA -0.231 3.889 4.120 -0.001 0.000 0.253 120 V C 1.950 178.097 176.094 0.088 0.000 1.072 120 V CA 2.567 64.937 62.300 0.115 0.000 1.084 120 V CB -0.696 31.198 31.823 0.119 0.000 0.676 120 V HN 0.741 nan 8.190 nan 0.000 0.469 121 S N -1.208 114.541 115.700 0.081 0.000 2.402 121 S HA -0.121 4.348 4.470 -0.001 0.000 0.229 121 S C 1.810 176.450 174.600 0.067 0.000 1.021 121 S CA 1.574 59.815 58.200 0.068 0.000 0.974 121 S CB -0.209 63.028 63.200 0.060 0.000 0.800 121 S HN 0.411 nan 8.310 nan 0.000 0.484 122 V N 2.195 122.152 119.914 0.071 0.000 2.346 122 V HA -0.038 4.081 4.120 -0.001 0.000 0.244 122 V C 2.512 178.655 176.094 0.082 0.000 1.037 122 V CA 1.128 63.469 62.300 0.069 0.000 1.029 122 V CB -0.638 31.221 31.823 0.061 0.000 0.663 122 V HN 0.431 nan 8.190 nan 0.000 0.454 123 I N 0.945 121.568 120.570 0.089 0.000 2.335 123 I HA -0.228 3.941 4.170 -0.001 0.000 0.251 123 I C 2.701 178.871 176.117 0.088 0.000 1.129 123 I CA 1.819 63.176 61.300 0.095 0.000 1.402 123 I CB -1.656 36.404 38.000 0.100 0.000 1.069 123 I HN 0.308 nan 8.210 nan 0.000 0.424 124 A N 1.088 123.953 122.820 0.075 0.000 1.865 124 A HA -0.209 4.111 4.320 -0.001 0.000 0.217 124 A C 2.272 179.903 177.584 0.077 0.000 1.191 124 A CA 1.567 53.642 52.037 0.063 0.000 0.623 124 A CB -0.414 18.619 19.000 0.054 0.000 0.826 124 A HN 0.219 nan 8.150 nan 0.000 0.444 125 K N -0.179 120.277 120.400 0.093 0.000 2.211 125 K HA 0.031 4.350 4.320 -0.001 0.000 0.203 125 K C 1.649 178.379 176.600 0.215 0.000 1.050 125 K CA 0.929 57.294 56.287 0.129 0.000 0.945 125 K CB -0.486 32.079 32.500 0.107 0.000 0.732 125 K HN 0.597 nan 8.250 nan 0.000 0.451 126 L N -0.074 121.266 121.223 0.195 0.000 2.509 126 L HA 0.115 4.454 4.340 -0.001 0.000 0.222 126 L C 2.296 179.308 176.870 0.237 0.000 1.123 126 L CA 0.220 55.230 54.840 0.282 0.000 0.856 126 L CB -0.480 41.694 42.059 0.193 0.000 0.985 126 L HN -0.034 nan 8.230 nan 0.000 0.456 127 A N 1.541 124.434 122.820 0.122 0.000 1.892 127 A HA -0.147 4.172 4.320 -0.001 0.000 0.218 127 A C -0.047 177.530 177.584 -0.013 0.000 1.188 127 A CA 1.796 53.870 52.037 0.062 0.000 0.631 127 A CB -1.701 17.331 19.000 0.055 0.000 0.822 127 A HN 0.268 nan 8.150 nan 0.000 0.447 128 P HA -0.115 nan 4.420 nan 0.000 0.218 128 P C 0.817 177.851 177.300 -0.443 0.000 1.148 128 P CA 1.052 63.922 63.100 -0.383 0.000 0.822 128 P CB -0.140 31.162 31.700 -0.663 0.000 0.784 129 F N -1.688 118.259 119.950 -0.005 0.000 2.387 129 F HA 0.088 4.614 4.527 -0.001 0.000 0.294 129 F C 2.170 177.922 175.800 -0.081 0.000 1.093 129 F CA 0.520 58.504 58.000 -0.027 0.000 1.420 129 F CB -1.142 37.850 39.000 -0.014 0.000 1.086 129 F HN -0.201 nan 8.300 nan 0.000 0.531 130 I N -0.534 120.046 120.570 0.017 0.000 2.454 130 I HA -0.220 3.949 4.170 -0.001 0.000 0.254 130 I C 2.180 178.175 176.117 -0.204 0.000 1.156 130 I CA 0.560 61.716 61.300 -0.240 0.000 1.433 130 I CB -0.490 37.303 38.000 -0.345 0.000 1.082 130 I HN -0.048 nan 8.210 nan 0.000 0.432 131 V N 1.375 121.297 119.914 0.014 0.000 2.332 131 V HA -0.305 3.815 4.120 -0.001 0.000 0.248 131 V C 2.152 178.251 176.094 0.009 0.000 1.055 131 V CA 2.037 64.401 62.300 0.107 0.000 1.038 131 V CB -0.750 31.115 31.823 0.071 0.000 0.651 131 V HN 0.502 nan 8.190 nan 0.000 0.450 132 N N -0.321 118.366 118.700 -0.022 0.000 2.250 132 N HA -0.090 4.650 4.740 -0.001 0.000 0.181 132 N C 1.902 177.377 175.510 -0.059 0.000 1.017 132 N CA 1.776 54.817 53.050 -0.014 0.000 0.866 132 N CB -0.406 38.096 38.487 0.025 0.000 0.985 132 N HN 0.454 nan 8.380 nan 0.000 0.429 133 T N 0.277 114.761 114.554 -0.117 0.000 2.896 133 T HA 0.066 4.415 4.350 -0.001 0.000 0.263 133 T C 1.990 176.523 174.700 -0.278 0.000 1.050 133 T CA 0.702 62.708 62.100 -0.156 0.000 1.140 133 T CB 0.254 69.038 68.868 -0.139 0.000 0.877 133 T HN -0.039 nan 8.240 nan 0.000 0.457 134 V N -1.207 118.413 119.914 -0.491 0.000 3.097 134 V HA 0.150 4.269 4.120 -0.001 0.000 0.223 134 V C 1.816 177.582 176.094 -0.547 0.000 1.199 134 V CA 0.003 61.860 62.300 -0.738 0.000 1.260 134 V CB -0.653 30.288 31.823 -1.469 0.000 1.155 134 V HN 0.486 nan 8.190 nan 0.000 0.509 135 W N 0.994 122.183 121.300 -0.185 0.000 2.358 135 W HA -0.155 4.505 4.660 -0.001 0.000 0.303 135 W C 2.512 179.024 176.519 -0.010 0.000 1.208 135 W CA 1.501 58.790 57.345 -0.093 0.000 1.274 135 W CB -0.199 29.217 29.460 -0.074 0.000 1.138 135 W HN 0.294 nan 8.180 nan 0.000 0.515 136 E N 0.590 120.879 120.200 0.148 0.000 2.028 136 E HA -0.124 4.225 4.350 -0.001 0.000 0.190 136 E C -0.351 176.296 176.600 0.078 0.000 0.984 136 E CA 1.427 57.889 56.400 0.104 0.000 0.800 136 E CB -1.565 28.173 29.700 0.064 0.000 0.758 136 E HN -0.060 nan 8.360 nan 0.000 0.448 137 P HA -0.123 nan 4.420 nan 0.000 0.216 137 P C 1.504 178.846 177.300 0.071 0.000 1.150 137 P CA 1.839 64.959 63.100 0.033 0.000 0.837 137 P CB -0.345 31.350 31.700 -0.008 0.000 0.786 138 I N -4.991 115.633 120.570 0.089 0.000 3.291 138 I HA -0.028 4.142 4.170 -0.001 0.000 0.279 138 I C 1.290 177.587 176.117 0.301 0.000 1.294 138 I CA 0.933 62.336 61.300 0.172 0.000 1.428 138 I CB -1.211 36.855 38.000 0.109 0.000 1.070 138 I HN -0.203 nan 8.210 nan 0.000 0.478 139 T N 1.927 116.623 114.554 0.238 0.000 2.778 139 T HA -0.189 4.161 4.350 -0.001 0.000 0.269 139 T C 1.788 176.570 174.700 0.137 0.000 1.050 139 T CA 2.071 64.289 62.100 0.196 0.000 1.137 139 T CB -0.350 68.595 68.868 0.128 0.000 0.860 139 T HN 0.438 nan 8.240 nan 0.000 0.468 140 I N 1.689 122.334 120.570 0.125 0.000 2.546 140 I HA -0.018 4.151 4.170 -0.001 0.000 0.255 140 I C 1.331 177.516 176.117 0.114 0.000 1.163 140 I CA 0.659 62.015 61.300 0.094 0.000 1.457 140 I CB -0.615 37.432 38.000 0.078 0.000 1.092 140 I HN 0.259 nan 8.210 nan 0.000 0.434 141 T N -1.752 112.907 114.554 0.176 0.000 2.860 141 T HA 0.126 4.476 4.350 -0.001 0.000 0.299 141 T C 0.872 175.691 174.700 0.198 0.000 1.045 141 T CA -0.374 61.845 62.100 0.199 0.000 1.071 141 T CB 0.981 70.002 68.868 0.255 0.000 0.985 141 T HN 0.182 nan 8.240 nan 0.000 0.537 142 E N 0.638 120.944 120.200 0.177 0.000 2.447 142 E HA 0.220 4.569 4.350 -0.001 0.000 0.204 142 E C 0.002 176.732 176.600 0.217 0.000 0.977 142 E CA 0.130 56.615 56.400 0.142 0.000 0.950 142 E CB 0.307 30.067 29.700 0.101 0.000 0.975 142 E HN 0.594 nan 8.360 nan 0.000 0.496 143 N N 0.261 119.132 118.700 0.286 0.000 2.329 143 N HA 0.342 5.081 4.740 -0.001 0.000 0.282 143 N C -1.490 174.230 175.510 0.349 0.000 1.198 143 N CA -0.574 52.683 53.050 0.345 0.000 0.790 143 N CB 2.588 41.241 38.487 0.276 0.000 1.579 143 N HN -0.069 nan 8.380 nan 0.000 0.475 144 L N 1.509 122.930 121.223 0.331 0.000 2.410 144 L HA 0.616 4.956 4.340 -0.001 0.000 0.270 144 L C -1.665 175.320 176.870 0.191 0.000 0.983 144 L CA -0.545 54.382 54.840 0.145 0.000 0.822 144 L CB 1.419 43.373 42.059 -0.174 0.000 1.285 144 L HN 0.386 nan 8.230 nan 0.000 0.409 145 I N 6.058 126.715 120.570 0.145 0.000 2.330 145 I HA 0.420 4.589 4.170 -0.001 0.000 0.289 145 I C -0.327 175.792 176.117 0.003 0.000 1.001 145 I CA -0.244 61.145 61.300 0.147 0.000 1.193 145 I CB 1.278 39.402 38.000 0.206 0.000 1.345 145 I HN 0.410 nan 8.210 nan 0.000 0.461 146 I N 5.150 125.723 120.570 0.004 0.000 2.328 146 I HA 0.226 4.396 4.170 -0.001 0.000 0.287 146 I C -0.236 175.839 176.117 -0.069 0.000 1.012 146 I CA -0.579 60.693 61.300 -0.047 0.000 1.195 146 I CB 1.095 39.133 38.000 0.063 0.000 1.350 146 I HN 0.417 nan 8.210 nan 0.000 0.464 147 D N 7.719 128.007 120.400 -0.187 0.000 2.411 147 D HA 0.251 4.891 4.640 -0.001 0.000 0.225 147 D C 0.303 176.518 176.300 -0.141 0.000 1.156 147 D CA -0.000 53.938 54.000 -0.102 0.000 0.874 147 D CB 1.003 41.782 40.800 -0.035 0.000 1.034 147 D HN 0.467 nan 8.370 nan 0.000 0.502 148 L N 3.684 124.825 121.223 -0.137 0.000 2.857 148 L HA 0.266 4.605 4.340 -0.001 0.000 0.249 148 L C 2.078 178.824 176.870 -0.206 0.000 1.172 148 L CA -0.265 54.468 54.840 -0.178 0.000 0.980 148 L CB 0.248 42.253 42.059 -0.091 0.000 1.299 148 L HN 0.166 nan 8.230 nan 0.000 0.535 149 R N -0.075 120.234 120.500 -0.318 0.000 2.159 149 R HA -0.155 4.185 4.340 -0.001 0.000 0.237 149 R C 0.700 176.551 176.300 -0.748 0.000 1.131 149 R CA 1.597 57.340 56.100 -0.596 0.000 0.982 149 R CB -0.133 29.639 30.300 -0.880 0.000 0.868 149 R HN 0.359 nan 8.270 nan 0.000 0.453 150 Y N -1.044 119.205 120.300 -0.086 0.000 2.584 150 Y HA 0.239 4.789 4.550 -0.001 0.000 0.254 150 Y C 0.206 176.049 175.900 -0.096 0.000 1.177 150 Y CA -0.856 57.192 58.100 -0.087 0.000 1.216 150 Y CB 0.083 38.504 38.460 -0.064 0.000 1.172 150 Y HN -0.113 nan 8.280 nan 0.000 0.529 151 N N 1.588 120.257 118.700 -0.052 0.000 2.462 151 N HA 0.106 4.845 4.740 -0.001 0.000 0.242 151 N C 0.571 176.076 175.510 -0.009 0.000 1.010 151 N CA -0.009 53.015 53.050 -0.042 0.000 0.939 151 N CB 1.494 39.910 38.487 -0.119 0.000 1.127 151 N HN 0.156 nan 8.380 nan 0.000 0.509 152 V N 1.743 121.663 119.914 0.011 0.000 3.563 152 V HA 0.394 4.514 4.120 -0.001 0.000 0.299 152 V C 1.254 177.368 176.094 0.034 0.000 1.290 152 V CA 0.399 62.703 62.300 0.006 0.000 1.201 152 V CB -1.058 30.766 31.823 0.002 0.000 1.045 152 V HN 0.709 nan 8.190 nan 0.000 0.425 153 G N 0.282 109.142 108.800 0.100 0.000 2.527 153 G HA2 0.268 4.227 3.960 -0.001 0.000 0.268 153 G HA3 0.268 4.227 3.960 -0.001 0.000 0.268 153 G C 0.675 175.676 174.900 0.169 0.000 1.175 153 G CA 0.152 45.339 45.100 0.145 0.000 0.962 153 G HN 2.303 nan 8.290 nan 0.000 0.560 154 G N -1.998 106.862 108.800 0.099 0.000 2.288 154 G HA2 0.479 4.438 3.960 -0.001 0.000 0.227 154 G HA3 0.479 4.438 3.960 -0.001 0.000 0.227 154 G C 0.277 175.228 174.900 0.085 0.000 1.339 154 G CA 1.026 46.187 45.100 0.101 0.000 1.057 154 G HN 2.369 nan 8.290 nan 0.000 0.470 155 S N -0.396 115.373 115.700 0.114 0.000 2.572 155 S HA 0.484 4.953 4.470 -0.001 0.000 0.279 155 S C 1.323 176.003 174.600 0.134 0.000 1.341 155 S CA 0.861 59.127 58.200 0.110 0.000 1.043 155 S CB 0.954 64.227 63.200 0.121 0.000 0.887 155 S HN 1.162 nan 8.310 nan 0.000 0.516 156 S N 2.371 118.143 115.700 0.120 0.000 2.575 156 S HA 0.007 4.477 4.470 -0.001 0.000 0.215 156 S C 1.927 176.655 174.600 0.214 0.000 0.966 156 S CA 0.476 58.759 58.200 0.139 0.000 0.911 156 S CB -0.235 63.047 63.200 0.138 0.000 0.780 156 S HN 0.976 nan 8.310 nan 0.000 0.514 157 T N 0.206 114.880 114.554 0.199 0.000 2.849 157 T HA -0.025 4.324 4.350 -0.001 0.000 0.270 157 T C 1.559 176.395 174.700 0.228 0.000 1.066 157 T CA 1.131 63.352 62.100 0.202 0.000 1.130 157 T CB -0.298 68.665 68.868 0.158 0.000 0.864 157 T HN 0.343 nan 8.240 nan 0.000 0.481 158 A N 0.340 123.318 122.820 0.263 0.000 2.308 158 A HA 0.562 4.881 4.320 -0.001 0.000 0.217 158 A C 2.228 180.035 177.584 0.372 0.000 1.216 158 A CA -0.002 52.204 52.037 0.282 0.000 0.864 158 A CB -0.289 18.873 19.000 0.269 0.000 0.902 158 A HN 0.370 nan 8.150 nan 0.000 0.499 159 V N 1.018 121.171 119.914 0.399 0.000 2.295 159 V HA -0.158 3.962 4.120 -0.001 0.000 0.246 159 V C -0.192 176.190 176.094 0.481 0.000 1.049 159 V CA 2.600 65.185 62.300 0.475 0.000 1.024 159 V CB -1.283 30.764 31.823 0.373 0.000 0.648 159 V HN 0.374 nan 8.190 nan 0.000 0.447 160 P HA -0.156 nan 4.420 nan 0.000 0.215 160 P C 1.909 179.432 177.300 0.371 0.000 1.153 160 P CA 1.191 64.518 63.100 0.379 0.000 0.853 160 P CB -0.074 31.821 31.700 0.325 0.000 0.788 161 L N -0.736 120.666 121.223 0.299 0.000 2.017 161 L HA -0.136 4.203 4.340 -0.001 0.000 0.208 161 L C 2.174 179.244 176.870 0.334 0.000 1.073 161 L CA 1.752 56.691 54.840 0.165 0.000 0.745 161 L CB -1.594 40.474 42.059 0.014 0.000 0.894 161 L HN -0.135 nan 8.230 nan 0.000 0.432 162 L N -0.746 120.736 121.223 0.432 0.000 2.012 162 L HA -0.204 4.136 4.340 -0.001 0.000 0.210 162 L C 2.349 179.653 176.870 0.724 0.000 1.073 162 L CA 1.849 57.021 54.840 0.553 0.000 0.748 162 L CB -0.702 41.651 42.059 0.490 0.000 0.891 162 L HN 0.311 nan 8.230 nan 0.000 0.431 163 L N -0.896 120.750 121.223 0.706 0.000 2.127 163 L HA -0.236 4.103 4.340 -0.001 0.000 0.211 163 L C 2.397 179.553 176.870 0.477 0.000 1.089 163 L CA 1.399 56.636 54.840 0.662 0.000 0.757 163 L CB -0.609 41.713 42.059 0.438 0.000 0.899 163 L HN 0.274 nan 8.230 nan 0.000 0.434 164 S N -1.362 114.519 115.700 0.300 0.000 2.469 164 S HA -0.170 4.299 4.470 -0.001 0.000 0.238 164 S C 1.578 176.092 174.600 -0.142 0.000 0.998 164 S CA 0.905 59.147 58.200 0.070 0.000 0.957 164 S CB -0.331 62.878 63.200 0.014 0.000 0.764 164 S HN 0.396 nan 8.310 nan 0.000 0.514 165 Y N -0.296 119.858 120.300 -0.244 0.000 2.571 165 Y HA 0.095 4.645 4.550 -0.001 0.000 0.294 165 Y C 0.823 176.298 175.900 -0.707 0.000 1.141 165 Y CA 0.376 58.061 58.100 -0.691 0.000 1.308 165 Y CB -0.235 37.399 38.460 -1.376 0.000 1.002 165 Y HN 0.255 nan 8.280 nan 0.000 0.551 166 F N -0.996 119.066 119.950 0.186 0.000 2.698 166 F HA 0.332 4.859 4.527 -0.001 0.000 0.304 166 F C 0.040 175.899 175.800 0.099 0.000 1.108 166 F CA -0.314 57.803 58.000 0.194 0.000 1.263 166 F CB 0.031 39.174 39.000 0.238 0.000 1.013 166 F HN -0.230 nan 8.300 nan 0.000 0.532 167 L N -1.223 120.078 121.223 0.130 0.000 2.230 167 L HA 0.490 4.829 4.340 -0.001 0.000 0.255 167 L C -0.565 176.309 176.870 0.007 0.000 1.039 167 L CA -1.391 53.495 54.840 0.078 0.000 0.846 167 L CB 1.021 43.126 42.059 0.077 0.000 1.419 167 L HN -0.343 nan 8.230 nan 0.000 0.435 168 D N 1.070 121.470 120.400 0.001 0.000 2.383 168 D HA 0.119 4.759 4.640 -0.001 0.000 0.252 168 D C -1.600 174.671 176.300 -0.048 0.000 1.166 168 D CA -1.169 52.816 54.000 -0.025 0.000 0.879 168 D CB 1.369 42.160 40.800 -0.015 0.000 1.164 168 D HN 0.196 nan 8.370 nan 0.000 0.462 169 P HA -0.120 nan 4.420 nan 0.000 0.217 169 P C -0.191 177.068 177.300 -0.069 0.000 1.148 169 P CA 1.207 64.252 63.100 -0.091 0.000 0.828 169 P CB 0.377 32.021 31.700 -0.093 0.000 0.783 170 E N -1.833 118.335 120.200 -0.053 0.000 2.437 170 E HA 0.514 4.863 4.350 -0.001 0.000 0.238 170 E C 0.700 177.278 176.600 -0.037 0.000 0.969 170 E CA 0.139 56.511 56.400 -0.047 0.000 0.759 170 E CB 0.879 30.551 29.700 -0.046 0.000 1.283 170 E HN 0.125 nan 8.360 nan 0.000 0.416 171 T N -1.187 113.347 114.554 -0.034 0.000 3.367 171 T HA 0.240 4.589 4.350 -0.001 0.000 0.273 171 T C 0.782 175.469 174.700 -0.021 0.000 0.879 171 T CA 0.623 62.711 62.100 -0.021 0.000 0.952 171 T CB -0.052 68.814 68.868 -0.004 0.000 1.236 171 T HN 0.361 nan 8.240 nan 0.000 0.532 172 K N 1.622 122.007 120.400 -0.025 0.000 5.393 172 K HA 0.069 4.388 4.320 -0.001 0.000 0.381 172 K C -0.097 176.541 176.600 0.064 0.000 1.015 172 K CA 0.929 57.196 56.287 -0.034 0.000 1.190 172 K CB -2.832 29.589 32.500 -0.131 0.000 1.752 172 K HN 0.742 nan 8.250 nan 0.000 0.409 173 I N 2.470 123.118 120.570 0.131 0.000 2.359 173 I HA 0.309 4.479 4.170 -0.001 0.000 0.294 173 I C 0.714 176.988 176.117 0.263 0.000 0.987 173 I CA -1.005 60.393 61.300 0.164 0.000 1.225 173 I CB 1.328 39.385 38.000 0.095 0.000 1.366 173 I HN 0.737 nan 8.210 nan 0.000 0.466 174 H N 6.174 125.325 119.070 0.136 0.000 2.722 174 H HA 0.298 4.853 4.556 -0.001 0.000 0.328 174 H C 0.054 175.304 175.328 -0.130 0.000 1.067 174 H CA 0.266 56.249 56.048 -0.108 0.000 1.447 174 H CB 1.125 30.824 29.762 -0.106 0.000 1.469 174 H HN 0.549 nan 8.280 nan 0.000 0.544 175 L N 4.316 125.141 121.223 -0.664 0.000 2.347 175 L HA 0.236 4.576 4.340 -0.001 0.000 0.196 175 L C -0.248 176.323 176.870 -0.497 0.000 1.072 175 L CA 0.235 54.843 54.840 -0.386 0.000 0.817 175 L CB 0.084 42.063 42.059 -0.132 0.000 1.029 175 L HN 0.603 nan 8.230 nan 0.000 0.478 176 F N -3.492 115.865 119.950 -0.989 0.000 2.807 176 F HA 0.572 5.099 4.527 -0.001 0.000 0.316 176 F C -1.113 174.323 175.800 -0.606 0.000 1.162 176 F CA -1.055 56.429 58.000 -0.860 0.000 0.910 176 F CB 1.071 39.439 39.000 -1.053 0.000 1.314 176 F HN -0.442 nan 8.300 nan 0.000 0.454 177 T N 2.673 117.083 114.554 -0.240 0.000 2.848 177 T HA 0.629 4.978 4.350 -0.001 0.000 0.285 177 T C -0.949 173.673 174.700 -0.130 0.000 0.995 177 T CA -0.554 61.442 62.100 -0.174 0.000 0.970 177 T CB 1.507 70.339 68.868 -0.060 0.000 0.976 177 T HN 0.628 nan 8.240 nan 0.000 0.441 178 L N 3.044 124.211 121.223 -0.093 0.000 2.295 178 L HA 0.616 4.955 4.340 -0.001 0.000 0.285 178 L C 0.662 177.487 176.870 -0.076 0.000 1.035 178 L CA -0.814 53.993 54.840 -0.054 0.000 0.806 178 L CB 0.711 42.785 42.059 0.025 0.000 1.214 178 L HN 0.984 nan 8.230 nan 0.000 0.426 179 H N 1.998 121.012 119.070 -0.093 0.000 2.718 179 H HA 0.321 4.877 4.556 -0.001 0.000 0.295 179 H C -0.775 174.502 175.328 -0.084 0.000 1.051 179 H CA -0.809 55.189 56.048 -0.084 0.000 1.260 179 H CB 0.908 30.616 29.762 -0.089 0.000 1.403 179 H HN 0.605 nan 8.280 nan 0.000 0.488 180 N N 2.291 120.960 118.700 -0.051 0.000 2.437 180 N HA 0.060 4.800 4.740 -0.001 0.000 0.243 180 N C 1.399 176.892 175.510 -0.028 0.000 1.041 180 N CA -0.337 52.693 53.050 -0.034 0.000 0.940 180 N CB 1.237 39.720 38.487 -0.007 0.000 1.133 180 N HN 0.725 nan 8.380 nan 0.000 0.506 181 R N 3.151 123.628 120.500 -0.039 0.000 2.083 181 R HA -0.078 4.262 4.340 -0.001 0.000 0.237 181 R C 1.383 177.684 176.300 0.002 0.000 1.137 181 R CA 1.837 57.920 56.100 -0.029 0.000 0.951 181 R CB -0.308 29.968 30.300 -0.040 0.000 0.851 181 R HN 0.657 nan 8.270 nan 0.000 0.434 182 Q N 0.138 119.951 119.800 0.023 0.000 2.389 182 Q HA -0.190 4.150 4.340 -0.001 0.000 0.213 182 Q C 0.452 176.468 176.000 0.026 0.000 0.989 182 Q CA 1.692 57.519 55.803 0.039 0.000 0.891 182 Q CB -0.033 28.742 28.738 0.062 0.000 0.923 182 Q HN 0.668 nan 8.270 nan 0.000 0.455 183 Q N -1.289 118.520 119.800 0.015 0.000 2.965 183 Q HA 0.309 4.648 4.340 -0.001 0.000 0.379 183 Q C -0.701 175.301 176.000 0.002 0.000 0.727 183 Q CA -0.756 55.053 55.803 0.011 0.000 0.883 183 Q CB 0.637 29.383 28.738 0.013 0.000 1.233 183 Q HN -0.066 nan 8.270 nan 0.000 0.464 184 N N 0.278 118.978 118.700 0.000 0.000 2.696 184 N HA 0.153 4.892 4.740 -0.001 0.000 0.308 184 N C 0.118 175.623 175.510 -0.010 0.000 1.915 184 N CA 0.006 53.052 53.050 -0.006 0.000 0.906 184 N CB 1.144 39.629 38.487 -0.003 0.000 1.284 184 N HN 0.497 nan 8.380 nan 0.000 0.488 185 S N 0.644 116.337 115.700 -0.012 0.000 2.444 185 S HA -0.210 4.259 4.470 -0.001 0.000 0.225 185 S C 0.956 175.541 174.600 -0.026 0.000 1.042 185 S CA 2.088 60.279 58.200 -0.015 0.000 1.132 185 S CB -0.344 62.846 63.200 -0.017 0.000 1.099 185 S HN 0.569 nan 8.310 nan 0.000 0.417 186 T N 2.193 116.725 114.554 -0.037 0.000 3.897 186 T HA -0.143 4.206 4.350 -0.001 0.000 0.353 186 T C -0.831 173.836 174.700 -0.055 0.000 0.758 186 T CA 0.992 63.064 62.100 -0.047 0.000 1.883 186 T CB -1.783 67.064 68.868 -0.034 0.000 1.849 186 T HN 0.573 nan 8.240 nan 0.000 0.791 187 D N 2.058 122.421 120.400 -0.062 0.000 2.317 187 D HA 0.286 4.925 4.640 -0.001 0.000 0.252 187 D C 0.498 176.707 176.300 -0.152 0.000 1.174 187 D CA -0.061 53.892 54.000 -0.078 0.000 0.866 187 D CB 0.830 41.594 40.800 -0.059 0.000 1.127 187 D HN 0.457 nan 8.370 nan 0.000 0.467 188 E N 0.730 120.838 120.200 -0.152 0.000 2.259 188 E HA 0.284 4.633 4.350 -0.001 0.000 0.281 188 E C -0.466 175.856 176.600 -0.463 0.000 1.027 188 E CA -0.481 55.751 56.400 -0.279 0.000 0.838 188 E CB 1.489 31.052 29.700 -0.229 0.000 1.066 188 E HN 0.090 nan 8.360 nan 0.000 0.401 189 V N 4.497 123.947 119.914 -0.774 0.000 2.370 189 V HA 0.335 4.455 4.120 -0.001 0.000 0.283 189 V C -0.837 174.762 176.094 -0.825 0.000 1.023 189 V CA -0.693 61.115 62.300 -0.820 0.000 0.857 189 V CB -0.015 31.004 31.823 -1.341 0.000 0.985 189 V HN 0.578 nan 8.190 nan 0.000 0.443 190 Y N 1.431 121.597 120.300 -0.223 0.000 2.587 190 Y HA 0.565 5.115 4.550 -0.001 0.000 0.337 190 Y C 0.915 176.756 175.900 -0.097 0.000 1.065 190 Y CA -0.775 57.242 58.100 -0.139 0.000 1.126 190 Y CB 1.838 40.229 38.460 -0.114 0.000 1.279 190 Y HN 0.698 nan 8.280 nan 0.000 0.489 191 S N 0.107 115.882 115.700 0.125 0.000 2.600 191 S HA 0.201 4.671 4.470 -0.001 0.000 0.265 191 S C -0.547 174.074 174.600 0.035 0.000 1.325 191 S CA -0.723 57.553 58.200 0.126 0.000 1.002 191 S CB 0.238 63.506 63.200 0.113 0.000 0.921 191 S HN 0.619 nan 8.310 nan 0.000 0.554 192 H N 1.989 121.075 119.070 0.025 0.000 2.548 192 H HA 0.234 4.789 4.556 -0.001 0.000 0.331 192 H C -1.256 174.035 175.328 -0.061 0.000 1.093 192 H CA -1.532 54.505 56.048 -0.018 0.000 1.367 192 H CB 1.274 31.016 29.762 -0.034 0.000 1.455 192 H HN 0.611 nan 8.280 nan 0.000 0.519 193 P HA -0.046 nan 4.420 nan 0.000 0.233 193 P C 0.179 177.448 177.300 -0.052 0.000 1.167 193 P CA 0.774 63.848 63.100 -0.043 0.000 0.770 193 P CB 0.718 32.381 31.700 -0.062 0.000 0.837 194 K N 0.770 121.150 120.400 -0.032 0.000 2.513 194 K HA 0.416 4.735 4.320 -0.001 0.000 0.251 194 K C -1.012 175.499 176.600 -0.148 0.000 0.939 194 K CA -0.898 55.335 56.287 -0.091 0.000 0.793 194 K CB 1.906 34.371 32.500 -0.058 0.000 1.241 194 K HN -0.165 nan 8.250 nan 0.000 0.431 195 V N 1.220 120.956 119.914 -0.296 0.000 3.103 195 V HA 0.708 4.828 4.120 -0.001 0.000 0.318 195 V C -1.007 174.912 176.094 -0.291 0.000 1.114 195 V CA -1.184 60.850 62.300 -0.443 0.000 1.020 195 V CB 1.655 32.788 31.823 -1.150 0.000 1.085 195 V HN 0.690 nan 8.190 nan 0.000 0.446 196 L N 2.849 123.972 121.223 -0.166 0.000 2.275 196 L HA 0.886 5.225 4.340 -0.001 0.000 0.288 196 L C 0.458 177.329 176.870 0.002 0.000 1.046 196 L CA 1.697 56.504 54.840 -0.055 0.000 0.805 196 L CB 0.340 42.400 42.059 0.002 0.000 1.193 196 L HN 1.706 nan 8.230 nan 0.000 0.426 197 G N 3.653 112.439 108.800 -0.023 0.000 2.712 197 G HA2 -0.169 3.791 3.960 -0.001 0.000 0.683 197 G HA3 -0.169 3.791 3.960 -0.001 0.000 0.683 197 G C -0.890 173.988 174.900 -0.037 0.000 1.320 197 G CA -0.782 44.343 45.100 0.042 0.000 0.847 197 G HN 0.701 nan 8.290 nan 0.000 0.553 198 K N 2.085 122.508 120.400 0.038 0.000 2.349 198 K HA 0.373 4.692 4.320 -0.001 0.000 0.288 198 K C -1.868 174.696 176.600 -0.060 0.000 1.058 198 K CA -1.085 55.197 56.287 -0.008 0.000 0.953 198 K CB 1.039 33.581 32.500 0.069 0.000 0.997 198 K HN 0.364 nan 8.250 nan 0.000 0.477 199 P HA -0.099 nan 4.420 nan 0.000 0.271 199 P C -0.175 177.090 177.300 -0.058 0.000 1.218 199 P CA -0.057 62.880 63.100 -0.272 0.000 0.780 199 P CB 0.497 32.000 31.700 -0.328 0.000 0.901 200 Y N 2.261 122.447 120.300 -0.189 0.000 2.373 200 Y HA 0.118 4.667 4.550 -0.001 0.000 0.293 200 Y C 1.454 177.365 175.900 0.019 0.000 1.129 200 Y CA 1.759 59.855 58.100 -0.007 0.000 1.226 200 Y CB -0.537 37.962 38.460 0.065 0.000 1.000 200 Y HN 0.789 nan 8.280 nan 0.000 0.549 201 G N -0.946 107.845 108.800 -0.015 0.000 2.655 201 G HA2 -0.181 3.779 3.960 -0.001 0.000 0.680 201 G HA3 -0.181 3.779 3.960 -0.001 0.000 0.680 201 G C 0.416 175.363 174.900 0.080 0.000 1.302 201 G CA -0.109 44.973 45.100 -0.030 0.000 0.872 201 G HN 0.714 nan 8.290 nan 0.000 0.540 202 S N -1.008 114.720 115.700 0.047 0.000 2.540 202 S HA 0.267 4.737 4.470 -0.001 0.000 0.218 202 S C 1.488 176.121 174.600 0.055 0.000 0.977 202 S CA 0.937 59.185 58.200 0.081 0.000 0.918 202 S CB 0.396 63.627 63.200 0.052 0.000 0.806 202 S HN 0.620 nan 8.310 nan 0.000 0.496 203 K N 1.812 122.225 120.400 0.021 0.000 2.190 203 K HA 0.291 4.610 4.320 -0.001 0.000 0.202 203 K C 0.377 176.990 176.600 0.021 0.000 1.045 203 K CA 0.490 56.784 56.287 0.011 0.000 0.976 203 K CB -0.228 32.266 32.500 -0.011 0.000 0.849 203 K HN 0.362 nan 8.250 nan 0.000 0.468 204 K N 1.214 121.613 120.400 -0.003 0.000 2.414 204 K HA 0.129 4.448 4.320 -0.001 0.000 0.272 204 K C 0.613 177.302 176.600 0.148 0.000 0.993 204 K CA -0.044 56.273 56.287 0.049 0.000 0.964 204 K CB 0.356 32.815 32.500 -0.068 0.000 0.925 204 K HN 0.108 nan 8.250 nan 0.000 0.487 205 G N 0.873 109.758 108.800 0.142 0.000 2.398 205 G HA2 0.304 4.263 3.960 -0.001 0.000 0.246 205 G HA3 0.304 4.263 3.960 -0.001 0.000 0.246 205 G C -0.672 174.278 174.900 0.083 0.000 1.289 205 G CA -0.472 44.661 45.100 0.055 0.000 0.869 205 G HN 0.287 nan 8.290 nan 0.000 0.543 206 V N 2.951 122.701 119.914 -0.272 0.000 2.577 206 V HA 0.393 4.513 4.120 -0.001 0.000 0.303 206 V C -1.269 174.462 176.094 -0.605 0.000 1.042 206 V CA -0.780 61.389 62.300 -0.219 0.000 0.872 206 V CB 1.441 33.178 31.823 -0.144 0.000 0.998 206 V HN 0.680 nan 8.190 nan 0.000 0.423 207 Y N 3.037 123.331 120.300 -0.011 0.000 2.326 207 Y HA 0.634 5.183 4.550 -0.001 0.000 0.331 207 Y C -0.115 175.776 175.900 -0.015 0.000 0.962 207 Y CA -0.963 57.130 58.100 -0.011 0.000 1.167 207 Y CB 2.075 40.543 38.460 0.015 0.000 1.148 207 Y HN 0.372 nan 8.280 nan 0.000 0.463 208 V N 5.474 125.427 119.914 0.066 0.000 2.370 208 V HA 0.349 4.469 4.120 -0.001 0.000 0.283 208 V C -0.073 176.051 176.094 0.050 0.000 1.023 208 V CA -0.848 61.480 62.300 0.048 0.000 0.857 208 V CB 1.133 32.965 31.823 0.015 0.000 0.985 208 V HN 0.607 nan 8.190 nan 0.000 0.443 209 L N 5.547 126.794 121.223 0.040 0.000 2.292 209 L HA 0.656 4.996 4.340 -0.001 0.000 0.284 209 L C 0.510 177.362 176.870 -0.030 0.000 1.065 209 L CA -0.082 54.768 54.840 0.017 0.000 0.806 209 L CB 1.470 43.546 42.059 0.028 0.000 1.175 209 L HN 0.802 nan 8.230 nan 0.000 0.431 210 T N -0.717 113.815 114.554 -0.037 0.000 2.916 210 T HA 0.738 5.087 4.350 -0.001 0.000 0.292 210 T C -0.281 174.366 174.700 -0.087 0.000 1.055 210 T CA -0.721 61.342 62.100 -0.062 0.000 1.009 210 T CB 2.137 70.994 68.868 -0.018 0.000 1.118 210 T HN 0.642 nan 8.240 nan 0.000 0.497 211 S N -0.390 115.234 115.700 -0.126 0.000 2.704 211 S HA 0.405 4.874 4.470 -0.001 0.000 0.296 211 S C 0.846 175.386 174.600 -0.100 0.000 1.138 211 S CA -0.394 57.726 58.200 -0.135 0.000 0.875 211 S CB 0.764 63.787 63.200 -0.295 0.000 1.151 211 S HN 1.155 nan 8.310 nan 0.000 0.500 212 H N -0.359 118.684 119.070 -0.045 0.000 2.518 212 H HA 0.113 4.669 4.556 -0.001 0.000 0.289 212 H C 1.484 176.792 175.328 -0.033 0.000 1.051 212 H CA 1.558 57.589 56.048 -0.030 0.000 1.280 212 H CB -0.359 29.390 29.762 -0.020 0.000 1.380 212 H HN 0.630 nan 8.280 nan 0.000 0.566 213 Q N 0.666 120.127 119.800 -0.564 0.000 2.389 213 Q HA 0.067 4.407 4.340 -0.001 0.000 0.204 213 Q C 0.158 176.056 176.000 -0.171 0.000 0.944 213 Q CA 0.582 56.179 55.803 -0.343 0.000 0.908 213 Q CB 0.526 29.041 28.738 -0.372 0.000 1.002 213 Q HN 0.384 nan 8.270 nan 0.000 0.493 214 T N 1.624 116.085 114.554 -0.156 0.000 2.871 214 T HA 0.276 4.626 4.350 -0.001 0.000 0.296 214 T C -0.211 174.455 174.700 -0.058 0.000 0.998 214 T CA 0.130 62.175 62.100 -0.091 0.000 1.162 214 T CB 0.621 69.446 68.868 -0.072 0.000 0.947 214 T HN 0.250 nan 8.240 nan 0.000 0.536 215 A N 3.223 126.014 122.820 -0.049 0.000 2.532 215 A HA 0.876 5.196 4.320 -0.001 0.000 0.290 215 A C 0.986 178.525 177.584 -0.076 0.000 1.143 215 A CA -0.223 51.778 52.037 -0.060 0.000 0.728 215 A CB 0.767 19.734 19.000 -0.054 0.000 1.317 215 A HN 1.186 nan 8.150 nan 0.000 0.414 216 T N -1.059 113.428 114.554 -0.112 0.000 6.609 216 T HA -0.392 3.958 4.350 -0.001 0.000 0.204 216 T C 1.846 176.448 174.700 -0.164 0.000 1.650 216 T CA 2.966 64.978 62.100 -0.147 0.000 1.250 216 T CB -1.821 66.987 68.868 -0.101 0.000 1.462 216 T HN 2.394 nan 8.240 nan 0.000 0.418 217 A N 2.224 124.935 122.820 -0.182 0.000 1.948 217 A HA 0.205 4.525 4.320 -0.001 0.000 0.220 217 A C 3.009 180.226 177.584 -0.611 0.000 1.177 217 A CA 3.552 55.373 52.037 -0.359 0.000 0.636 217 A CB -1.632 17.131 19.000 -0.395 0.000 0.815 217 A HN 1.835 nan 8.150 nan 0.000 0.449 218 A N -0.335 122.221 122.820 -0.440 0.000 1.933 218 A HA -0.166 4.154 4.320 -0.001 0.000 0.218 218 A C 1.913 179.480 177.584 -0.028 0.000 1.175 218 A CA 1.588 53.496 52.037 -0.214 0.000 0.628 218 A CB -0.489 18.537 19.000 0.043 0.000 0.814 218 A HN 0.662 nan 8.150 nan 0.000 0.444 219 E N -0.274 119.910 120.200 -0.025 0.000 2.077 219 E HA -0.196 4.154 4.350 -0.001 0.000 0.193 219 E C 1.981 178.670 176.600 0.149 0.000 0.989 219 E CA 1.257 57.708 56.400 0.084 0.000 0.800 219 E CB -0.189 29.559 29.700 0.080 0.000 0.746 219 E HN 0.726 nan 8.360 nan 0.000 0.452 220 E N 0.238 120.482 120.200 0.073 0.000 2.077 220 E HA -0.191 4.159 4.350 -0.001 0.000 0.193 220 E C 1.857 178.511 176.600 0.091 0.000 0.989 220 E CA 0.869 57.320 56.400 0.084 0.000 0.800 220 E CB -0.175 29.537 29.700 0.019 0.000 0.746 220 E HN 0.182 nan 8.360 nan 0.000 0.452 221 F N 1.441 121.351 119.950 -0.066 0.000 2.102 221 F HA -0.208 4.319 4.527 -0.001 0.000 0.298 221 F C 2.223 178.036 175.800 0.023 0.000 1.105 221 F CA 1.584 59.598 58.000 0.024 0.000 1.239 221 F CB -0.325 38.724 39.000 0.082 0.000 0.991 221 F HN -0.052 nan 8.300 nan 0.000 0.474 222 A N -0.517 122.323 122.820 0.033 0.000 1.877 222 A HA -0.260 4.059 4.320 -0.001 0.000 0.216 222 A C 2.130 179.586 177.584 -0.213 0.000 1.186 222 A CA 1.728 53.711 52.037 -0.089 0.000 0.620 222 A CB -1.767 17.246 19.000 0.021 0.000 0.822 222 A HN 0.631 nan 8.150 nan 0.000 0.443 223 Y N 0.444 120.558 120.300 -0.310 0.000 2.128 223 Y HA -0.087 4.463 4.550 -0.001 0.000 0.284 223 Y C 1.078 176.733 175.900 -0.409 0.000 1.154 223 Y CA 1.142 58.918 58.100 -0.540 0.000 1.149 223 Y CB -0.371 37.403 38.460 -1.144 0.000 0.976 223 Y HN 0.233 nan 8.280 nan 0.000 0.505 227 S N 0.830 116.211 115.700 -0.531 0.000 2.423 227 S HA -0.021 4.448 4.470 -0.001 0.000 0.231 227 S C 1.559 176.026 174.600 -0.221 0.000 1.014 227 S CA 1.018 58.957 58.200 -0.434 0.000 0.965 227 S CB -0.217 62.662 63.200 -0.535 0.000 0.785 227 S HN 0.447 nan 8.310 nan 0.000 0.495 228 L N 1.332 122.438 121.223 -0.194 0.000 2.591 228 L HA 0.225 4.565 4.340 -0.001 0.000 0.228 228 L C 0.643 177.453 176.870 -0.099 0.000 1.133 228 L CA 0.035 54.808 54.840 -0.112 0.000 0.880 228 L CB -0.597 41.412 42.059 -0.083 0.000 1.033 228 L HN 0.238 nan 8.230 nan 0.000 0.450 229 S N -0.154 115.467 115.700 -0.133 0.000 3.587 229 S HA -0.254 4.216 4.470 -0.001 0.000 0.337 229 S C 1.461 176.000 174.600 -0.102 0.000 1.119 229 S CA 1.107 59.241 58.200 -0.110 0.000 0.976 229 S CB -0.909 62.249 63.200 -0.070 0.000 0.922 229 S HN 0.519 nan 8.310 nan 0.000 0.503 230 R N 1.057 121.481 120.500 -0.127 0.000 2.105 230 R HA 0.557 4.897 4.340 -0.001 0.000 0.214 230 R C 0.589 176.790 176.300 -0.165 0.000 1.091 230 R CA 1.565 57.602 56.100 -0.106 0.000 1.007 230 R CB -0.016 30.236 30.300 -0.081 0.000 0.912 230 R HN 0.561 nan 8.270 nan 0.000 0.450 231 A N -1.054 121.630 122.820 -0.226 0.000 2.485 231 A HA 0.658 4.978 4.320 -0.001 0.000 0.292 231 A C -1.071 176.361 177.584 -0.253 0.000 1.147 231 A CA -0.646 51.218 52.037 -0.288 0.000 0.750 231 A CB 1.504 20.326 19.000 -0.297 0.000 1.331 231 A HN 0.192 nan 8.150 nan 0.000 0.419 232 T N 2.179 116.558 114.554 -0.293 0.000 2.771 232 T HA 0.461 4.810 4.350 -0.001 0.000 0.291 232 T C -0.042 174.627 174.700 -0.053 0.000 0.954 232 T CA -0.070 61.950 62.100 -0.132 0.000 1.045 232 T CB 0.148 68.995 68.868 -0.036 0.000 0.917 232 T HN 0.359 nan 8.240 nan 0.000 0.484 233 I N 4.504 125.048 120.570 -0.043 0.000 2.365 233 I HA 0.449 4.619 4.170 -0.001 0.000 0.291 233 I C 0.147 176.279 176.117 0.025 0.000 1.004 233 I CA -0.853 60.434 61.300 -0.021 0.000 1.311 233 I CB 0.727 38.695 38.000 -0.054 0.000 1.401 233 I HN 0.584 nan 8.210 nan 0.000 0.491 234 I N 4.623 125.219 120.570 0.043 0.000 2.499 234 I HA 0.751 4.921 4.170 -0.001 0.000 0.288 234 I C 0.451 176.585 176.117 0.029 0.000 1.048 234 I CA -0.247 61.083 61.300 0.049 0.000 1.062 234 I CB 2.021 40.069 38.000 0.079 0.000 1.238 234 I HN 0.811 nan 8.210 nan 0.000 0.426 235 G N 5.105 113.919 108.800 0.023 0.000 2.240 235 G HA2 -0.001 3.959 3.960 -0.001 0.000 0.199 235 G HA3 -0.001 3.959 3.960 -0.001 0.000 0.199 235 G C -1.283 173.629 174.900 0.020 0.000 1.342 235 G CA -0.784 44.325 45.100 0.014 0.000 1.145 235 G HN 0.531 nan 8.290 nan 0.000 0.477 236 E N -0.389 119.824 120.200 0.021 0.000 2.280 236 E HA 0.592 4.941 4.350 -0.001 0.000 0.264 236 E C -0.009 176.617 176.600 0.043 0.000 1.064 236 E CA -0.708 55.716 56.400 0.041 0.000 0.900 236 E CB 1.839 31.583 29.700 0.074 0.000 1.123 236 E HN 0.422 nan 8.360 nan 0.000 0.418 237 I N 1.996 122.598 120.570 0.053 0.000 2.648 237 I HA -0.042 4.128 4.170 -0.001 0.000 0.284 237 I C 1.163 177.320 176.117 0.067 0.000 1.153 237 I CA 0.120 61.456 61.300 0.060 0.000 1.426 237 I CB 0.383 38.418 38.000 0.058 0.000 1.381 237 I HN 0.599 nan 8.210 nan 0.000 0.571 238 T N 1.233 115.825 114.554 0.064 0.000 2.732 238 T HA 0.062 4.412 4.350 -0.001 0.000 0.287 238 T C 1.341 176.063 174.700 0.037 0.000 0.993 238 T CA -0.153 61.973 62.100 0.045 0.000 0.966 238 T CB 1.001 69.896 68.868 0.044 0.000 1.047 238 T HN 0.707 nan 8.240 nan 0.000 0.527 239 S N -0.620 115.085 115.700 0.009 0.000 2.447 239 S HA 0.163 4.632 4.470 -0.001 0.000 0.233 239 S C 1.932 176.514 174.600 -0.029 0.000 1.006 239 S CA 0.636 58.838 58.200 0.003 0.000 0.957 239 S CB -1.419 61.769 63.200 -0.019 0.000 0.773 239 S HN 2.243 nan 8.310 nan 0.000 0.507 240 G N 1.324 110.086 108.800 -0.064 0.000 2.176 240 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.252 240 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.252 240 G C -0.349 174.447 174.900 -0.174 0.000 1.024 240 G CA 0.098 45.120 45.100 -0.129 0.000 0.755 240 G HN 0.682 nan 8.290 nan 0.000 0.507 241 N N 0.238 118.837 118.700 -0.168 0.000 2.609 241 N HA 0.593 5.332 4.740 -0.001 0.000 0.234 241 N C 0.262 175.619 175.510 -0.256 0.000 1.001 241 N CA -0.524 52.419 53.050 -0.177 0.000 0.926 241 N CB 1.091 39.510 38.487 -0.113 0.000 1.130 241 N HN 0.272 nan 8.380 nan 0.000 0.510 245 S N 0.613 116.362 115.700 0.083 0.000 2.709 245 S HA 0.633 5.102 4.470 -0.001 0.000 0.302 245 S C -0.572 174.052 174.600 0.040 0.000 1.127 245 S CA -0.953 57.294 58.200 0.077 0.000 0.905 245 S CB 2.936 66.170 63.200 0.057 0.000 1.151 245 S HN 0.140 nan 8.310 nan 0.000 0.510 246 K N 0.610 121.046 120.400 0.059 0.000 2.477 246 K HA 0.639 4.959 4.320 -0.001 0.000 0.255 246 K C -1.628 174.888 176.600 -0.140 0.000 0.952 246 K CA -0.757 55.469 56.287 -0.101 0.000 0.826 246 K CB 2.182 34.566 32.500 -0.193 0.000 1.331 246 K HN 0.321 nan 8.250 nan 0.000 0.437 247 V N 2.537 122.266 119.914 -0.309 0.000 2.472 247 V HA 0.464 4.584 4.120 -0.001 0.000 0.290 247 V C -0.997 174.802 176.094 -0.491 0.000 1.037 247 V CA -0.573 61.588 62.300 -0.231 0.000 0.908 247 V CB 0.515 32.250 31.823 -0.147 0.000 0.985 247 V HN 0.522 nan 8.190 nan 0.000 0.454 248 F N 5.906 125.752 119.950 -0.173 0.000 2.499 248 F HA 0.520 5.046 4.527 -0.001 0.000 0.333 248 F C -2.159 173.411 175.800 -0.382 0.000 1.138 248 F CA -2.441 55.412 58.000 -0.245 0.000 0.945 248 F CB 2.078 40.918 39.000 -0.266 0.000 1.181 248 F HN 0.310 nan 8.300 nan 0.000 0.435 249 P HA 0.202 nan 4.420 nan 0.000 0.277 249 P C -0.930 176.233 177.300 -0.229 0.000 1.240 249 P CA -0.288 62.719 63.100 -0.156 0.000 0.798 249 P CB 1.053 32.722 31.700 -0.051 0.000 0.979 250 F N 0.898 120.870 119.950 0.038 0.000 2.350 250 F HA 0.332 4.859 4.527 -0.001 0.000 0.365 250 F C 1.633 177.449 175.800 0.027 0.000 1.122 250 F CA -0.053 57.948 58.000 0.002 0.000 1.139 250 F CB 0.147 39.142 39.000 -0.009 0.000 1.220 250 F HN 0.311 nan 8.300 nan 0.000 0.499 251 G N 2.111 111.008 108.800 0.162 0.000 2.257 251 G HA2 0.117 4.077 3.960 -0.001 0.000 0.235 251 G HA3 0.117 4.077 3.960 -0.001 0.000 0.235 251 G C 0.120 175.204 174.900 0.306 0.000 1.225 251 G CA -0.054 45.154 45.100 0.180 0.000 0.878 251 G HN 0.910 nan 8.290 nan 0.000 0.505 252 D N -1.301 119.233 120.400 0.223 0.000 3.090 252 D HA -0.197 4.442 4.640 -0.001 0.000 0.215 252 D C 0.737 177.133 176.300 0.159 0.000 1.140 252 D CA 1.846 55.954 54.000 0.180 0.000 0.937 252 D CB -1.586 39.317 40.800 0.172 0.000 1.108 252 D HN 0.981 nan 8.370 nan 0.000 0.420 253 T N -4.499 110.155 114.554 0.168 0.000 2.812 253 T HA 0.469 4.819 4.350 -0.001 0.000 0.294 253 T C -0.025 174.747 174.700 0.120 0.000 1.159 253 T CA -0.891 61.293 62.100 0.141 0.000 1.008 253 T CB 1.987 70.960 68.868 0.174 0.000 1.289 253 T HN -0.205 nan 8.240 nan 0.000 0.514 254 Q N 0.495 120.353 119.800 0.097 0.000 2.222 254 Q HA 0.420 4.759 4.340 -0.001 0.000 0.206 254 Q C -0.174 175.889 176.000 0.104 0.000 0.877 254 Q CA 0.046 55.898 55.803 0.082 0.000 0.958 254 Q CB -0.198 28.573 28.738 0.056 0.000 1.075 254 Q HN 0.554 nan 8.270 nan 0.000 0.483 255 L N 0.262 121.584 121.223 0.165 0.000 2.319 255 L HA 0.547 4.886 4.340 -0.001 0.000 0.267 255 L C 0.200 177.267 176.870 0.329 0.000 1.011 255 L CA -0.683 54.303 54.840 0.243 0.000 0.818 255 L CB 1.941 44.158 42.059 0.264 0.000 1.316 255 L HN -0.028 nan 8.230 nan 0.000 0.432 256 S N 0.512 116.371 115.700 0.265 0.000 2.638 256 S HA 0.708 5.178 4.470 -0.001 0.000 0.274 256 S C -1.387 173.247 174.600 0.056 0.000 1.157 256 S CA -0.769 57.456 58.200 0.042 0.000 0.826 256 S CB 2.192 65.382 63.200 -0.016 0.000 1.139 256 S HN 0.351 nan 8.310 nan 0.000 0.474 257 V N 1.447 121.257 119.914 -0.174 0.000 2.487 257 V HA 0.678 4.798 4.120 -0.001 0.000 0.298 257 V C -0.798 175.335 176.094 0.064 0.000 1.028 257 V CA -0.120 62.179 62.300 -0.002 0.000 0.860 257 V CB 1.819 33.649 31.823 0.012 0.000 0.991 257 V HN 1.113 nan 8.190 nan 0.000 0.427 258 T N 6.416 121.017 114.554 0.077 0.000 2.744 258 T HA 0.574 4.923 4.350 -0.001 0.000 0.291 258 T C -0.478 174.294 174.700 0.121 0.000 0.957 258 T CA -0.217 61.940 62.100 0.095 0.000 1.002 258 T CB 1.163 70.059 68.868 0.046 0.000 0.919 258 T HN 0.511 nan 8.240 nan 0.000 0.468 259 V N 7.007 127.043 119.914 0.204 0.000 2.487 259 V HA 0.398 4.517 4.120 -0.001 0.000 0.298 259 V C -2.209 174.025 176.094 0.233 0.000 1.028 259 V CA -2.392 60.033 62.300 0.207 0.000 0.860 259 V CB 1.798 33.729 31.823 0.180 0.000 0.991 259 V HN 0.688 nan 8.190 nan 0.000 0.427 260 P HA 0.216 nan 4.420 nan 0.000 0.276 260 P C 0.628 178.024 177.300 0.159 0.000 1.253 260 P CA 0.112 63.325 63.100 0.187 0.000 0.766 260 P CB 0.847 32.660 31.700 0.187 0.000 0.845 261 I N 1.019 121.657 120.570 0.113 0.000 3.860 261 I HA 0.333 4.502 4.170 -0.001 0.000 0.319 261 I C 0.384 176.492 176.117 -0.014 0.000 1.279 261 I CA 0.120 61.462 61.300 0.072 0.000 1.220 261 I CB 0.156 38.224 38.000 0.113 0.000 1.027 261 I HN 0.050 nan 8.210 nan 0.000 0.428 262 I N 1.326 121.870 120.570 -0.044 0.000 2.608 262 I HA 0.395 4.564 4.170 -0.001 0.000 0.295 262 I C -0.905 175.088 176.117 -0.207 0.000 1.049 262 I CA -0.632 60.593 61.300 -0.125 0.000 1.063 262 I CB 1.943 39.864 38.000 -0.133 0.000 1.248 262 I HN 0.033 nan 8.210 nan 0.000 0.424 263 N N 4.081 122.649 118.700 -0.221 0.000 2.361 263 N HA 0.431 5.171 4.740 -0.001 0.000 0.302 263 N C -1.455 173.984 175.510 -0.119 0.000 1.074 263 N CA -0.304 52.631 53.050 -0.192 0.000 0.850 263 N CB 2.068 40.420 38.487 -0.226 0.000 1.228 263 N HN 0.339 nan 8.380 nan 0.000 0.491 264 F N 3.313 123.124 119.950 -0.232 0.000 2.382 264 F HA 0.546 5.072 4.527 -0.001 0.000 0.361 264 F C -0.797 174.946 175.800 -0.095 0.000 1.109 264 F CA -0.833 57.070 58.000 -0.162 0.000 1.031 264 F CB 0.350 39.249 39.000 -0.168 0.000 1.234 264 F HN 0.316 nan 8.300 nan 0.000 0.445 265 I N 6.174 126.656 120.570 -0.147 0.000 2.328 265 I HA 0.218 4.388 4.170 -0.001 0.000 0.287 265 I C -0.379 175.710 176.117 -0.047 0.000 1.012 265 I CA -0.886 60.299 61.300 -0.193 0.000 1.195 265 I CB 0.853 38.582 38.000 -0.452 0.000 1.350 265 I HN 0.519 nan 8.210 nan 0.000 0.464 266 D N 3.694 124.179 120.400 0.142 0.000 2.414 266 D HA 0.018 4.657 4.640 -0.001 0.000 0.251 266 D C 1.247 177.595 176.300 0.081 0.000 1.252 266 D CA -0.538 53.553 54.000 0.152 0.000 0.999 266 D CB 0.557 41.546 40.800 0.315 0.000 1.093 266 D HN 0.483 nan 8.370 nan 0.000 0.515 267 S N -1.086 114.632 115.700 0.029 0.000 2.547 267 S HA -0.115 4.354 4.470 -0.001 0.000 0.235 267 S C 0.635 175.301 174.600 0.110 0.000 0.980 267 S CA 0.162 58.428 58.200 0.110 0.000 0.941 267 S CB -0.583 62.640 63.200 0.038 0.000 0.763 267 S HN 0.475 nan 8.310 nan 0.000 0.532 268 N N 0.936 119.683 118.700 0.078 0.000 2.203 268 N HA 0.226 4.966 4.740 -0.001 0.000 0.207 268 N C 1.165 176.725 175.510 0.084 0.000 1.130 268 N CA 0.619 53.708 53.050 0.065 0.000 0.861 268 N CB 0.615 39.128 38.487 0.043 0.000 1.005 268 N HN 0.612 nan 8.380 nan 0.000 0.507 269 G N 1.057 109.912 108.800 0.092 0.000 2.162 269 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.260 269 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.260 269 G C -0.465 174.516 174.900 0.135 0.000 0.976 269 G CA 0.038 45.191 45.100 0.087 0.000 0.655 269 G HN 0.269 nan 8.290 nan 0.000 0.533 270 D N -0.127 120.376 120.400 0.171 0.000 2.304 270 D HA 0.414 5.054 4.640 -0.001 0.000 0.250 270 D C 0.163 176.642 176.300 0.300 0.000 1.107 270 D CA -0.011 54.149 54.000 0.267 0.000 0.885 270 D CB 0.472 41.423 40.800 0.251 0.000 1.192 270 D HN 0.179 nan 8.370 nan 0.000 0.436 271 Y N 0.977 121.436 120.300 0.264 0.000 2.393 271 Y HA 0.099 4.649 4.550 -0.001 0.000 0.338 271 Y C 0.299 176.412 175.900 0.356 0.000 1.029 271 Y CA -0.685 57.596 58.100 0.301 0.000 1.239 271 Y CB 0.520 39.167 38.460 0.312 0.000 1.170 271 Y HN 0.345 nan 8.280 nan 0.000 0.515 272 W N 6.191 127.607 121.300 0.193 0.000 2.358 272 W HA 0.242 4.901 4.660 -0.001 0.000 0.307 272 W C -0.474 176.038 176.519 -0.012 0.000 1.203 272 W CA -1.238 56.081 57.345 -0.045 0.000 1.279 272 W CB 0.720 29.850 29.460 -0.549 0.000 1.264 272 W HN 0.419 nan 8.180 nan 0.000 0.474 273 L N 7.009 128.235 121.223 0.005 0.000 2.612 273 L HA 0.194 4.533 4.340 -0.001 0.000 0.230 273 L C 1.643 178.250 176.870 -0.439 0.000 1.140 273 L CA 0.969 55.744 54.840 -0.110 0.000 0.896 273 L CB -1.852 40.241 42.059 0.057 0.000 1.065 273 L HN 0.807 nan 8.230 nan 0.000 0.447 274 G N 0.769 108.893 108.800 -1.128 0.000 2.547 274 G HA2 -0.141 3.819 3.960 -0.001 0.000 0.271 274 G HA3 -0.141 3.819 3.960 -0.001 0.000 0.271 274 G C 0.879 175.520 174.900 -0.431 0.000 1.209 274 G CA 0.167 44.568 45.100 -1.166 0.000 0.959 274 G HN 0.878 nan 8.290 nan 0.000 0.563 275 G N -1.541 107.073 108.800 -0.311 0.000 2.179 275 G HA2 0.485 4.445 3.960 -0.001 0.000 0.260 275 G HA3 0.485 4.445 3.960 -0.001 0.000 0.260 275 G C 1.605 176.479 174.900 -0.044 0.000 0.977 275 G CA 0.849 45.874 45.100 -0.125 0.000 0.641 275 G HN 3.249 nan 8.290 nan 0.000 0.533 276 G N -2.191 106.600 108.800 -0.015 0.000 2.653 276 G HA2 0.405 4.365 3.960 -0.001 0.000 0.656 276 G HA3 0.405 4.365 3.960 -0.001 0.000 0.656 276 G C -0.478 174.582 174.900 0.266 0.000 1.419 276 G CA -0.069 45.091 45.100 0.099 0.000 0.862 276 G HN 1.383 nan 8.290 nan 0.000 0.639 277 V N 1.422 121.515 119.914 0.298 0.000 2.637 277 V HA 0.378 4.497 4.120 -0.001 0.000 0.296 277 V C 0.964 177.147 176.094 0.149 0.000 1.046 277 V CA -0.366 62.096 62.300 0.270 0.000 1.066 277 V CB 1.540 33.467 31.823 0.173 0.000 0.968 277 V HN 0.795 nan 8.190 nan 0.000 0.483 278 V N 7.759 127.746 119.914 0.121 0.000 2.333 278 V HA 0.286 4.405 4.120 -0.001 0.000 0.274 278 V C -2.090 174.023 176.094 0.031 0.000 1.028 278 V CA -1.688 60.656 62.300 0.073 0.000 0.851 278 V CB 1.210 33.080 31.823 0.078 0.000 1.000 278 V HN 0.786 nan 8.190 nan 0.000 0.456 279 P HA 0.101 nan 4.420 nan 0.000 0.270 279 P C 0.553 177.855 177.300 0.003 0.000 1.223 279 P CA -0.082 63.022 63.100 0.007 0.000 0.785 279 P CB 0.756 32.467 31.700 0.017 0.000 0.923 280 D N 0.689 121.085 120.400 -0.006 0.000 2.117 280 D HA -0.054 4.585 4.640 -0.001 0.000 0.198 280 D C 0.530 176.841 176.300 0.019 0.000 0.982 280 D CA 1.301 55.301 54.000 0.000 0.000 0.828 280 D CB 0.060 40.858 40.800 -0.003 0.000 0.967 280 D HN 0.349 nan 8.370 nan 0.000 0.464 281 A N 1.158 123.995 122.820 0.028 0.000 2.399 281 A HA 0.454 4.774 4.320 -0.001 0.000 0.327 281 A C -0.094 177.506 177.584 0.027 0.000 1.367 281 A CA -0.469 51.587 52.037 0.032 0.000 0.842 281 A CB 0.127 19.154 19.000 0.046 0.000 1.142 281 A HN 0.033 nan 8.150 nan 0.000 0.495 282 I N 3.605 124.188 120.570 0.022 0.000 2.436 282 I HA 0.339 4.508 4.170 -0.001 0.000 0.289 282 I C 0.073 176.201 176.117 0.019 0.000 1.083 282 I CA 0.060 61.373 61.300 0.021 0.000 1.372 282 I CB 0.735 38.748 38.000 0.020 0.000 1.408 282 I HN 0.509 nan 8.210 nan 0.000 0.516 283 V N 4.441 124.367 119.914 0.020 0.000 3.188 283 V HA 0.507 4.627 4.120 -0.001 0.000 0.305 283 V C -0.611 175.496 176.094 0.021 0.000 1.232 283 V CA -1.202 61.108 62.300 0.018 0.000 1.043 283 V CB 1.774 33.607 31.823 0.017 0.000 1.068 283 V HN 0.361 nan 8.190 nan 0.000 0.439 284 L N 1.998 123.234 121.223 0.021 0.000 2.467 284 L HA 0.584 4.923 4.340 -0.001 0.000 0.270 284 L C 1.887 178.774 176.870 0.028 0.000 1.205 284 L CA 1.356 56.212 54.840 0.028 0.000 0.828 284 L CB 0.770 42.844 42.059 0.025 0.000 1.101 284 L HN 1.042 nan 8.230 nan 0.000 0.479 285 A N 1.370 124.210 122.820 0.034 0.000 1.917 285 A HA -0.205 4.115 4.320 -0.001 0.000 0.219 285 A C 1.651 179.245 177.584 0.016 0.000 1.182 285 A CA 1.891 53.931 52.037 0.005 0.000 0.633 285 A CB -0.573 18.419 19.000 -0.013 0.000 0.819 285 A HN 0.868 nan 8.150 nan 0.000 0.448 286 D N -0.257 120.166 120.400 0.038 0.000 2.309 286 D HA -0.098 4.542 4.640 -0.001 0.000 0.212 286 D C 1.419 177.743 176.300 0.039 0.000 0.968 286 D CA 1.227 55.256 54.000 0.049 0.000 0.882 286 D CB -0.235 40.594 40.800 0.048 0.000 0.918 286 D HN 0.732 nan 8.370 nan 0.000 0.503 287 E N 0.076 120.294 120.200 0.030 0.000 2.474 287 E HA 0.201 4.550 4.350 -0.001 0.000 0.195 287 E C 1.831 178.447 176.600 0.026 0.000 1.039 287 E CA -0.004 56.411 56.400 0.025 0.000 0.881 287 E CB 0.429 30.141 29.700 0.019 0.000 0.970 287 E HN 0.108 nan 8.360 nan 0.000 0.486 288 A N 1.384 124.222 122.820 0.030 0.000 1.930 288 A HA -0.149 4.170 4.320 -0.001 0.000 0.217 288 A C 2.123 179.734 177.584 0.045 0.000 1.175 288 A CA 0.888 52.945 52.037 0.034 0.000 0.627 288 A CB -0.296 18.720 19.000 0.026 0.000 0.815 288 A HN 0.237 nan 8.150 nan 0.000 0.443 289 L N -0.004 121.252 121.223 0.056 0.000 2.056 289 L HA -0.110 4.229 4.340 -0.001 0.000 0.207 289 L C 1.588 178.475 176.870 0.029 0.000 1.078 289 L CA 2.283 57.160 54.840 0.063 0.000 0.749 289 L CB -0.665 41.436 42.059 0.070 0.000 0.901 289 L HN 0.304 nan 8.230 nan 0.000 0.433 290 D N -0.363 120.050 120.400 0.022 0.000 2.117 290 D HA -0.220 4.420 4.640 -0.001 0.000 0.197 290 D C 2.132 178.439 176.300 0.011 0.000 0.987 290 D CA 1.171 55.179 54.000 0.015 0.000 0.829 290 D CB 0.040 40.849 40.800 0.016 0.000 0.961 290 D HN 0.195 nan 8.370 nan 0.000 0.460 291 K N 1.048 121.455 120.400 0.011 0.000 2.057 291 K HA -0.033 4.287 4.320 -0.001 0.000 0.207 291 K C 1.842 178.431 176.600 -0.018 0.000 1.049 291 K CA 1.378 57.669 56.287 0.006 0.000 0.931 291 K CB -0.444 32.066 32.500 0.016 0.000 0.714 291 K HN 0.017 nan 8.250 nan 0.000 0.440 292 A N 0.837 123.635 122.820 -0.037 0.000 1.902 292 A HA -0.199 4.121 4.320 -0.001 0.000 0.217 292 A C 1.952 179.397 177.584 -0.231 0.000 1.181 292 A CA 1.938 53.887 52.037 -0.147 0.000 0.623 292 A CB -0.465 18.491 19.000 -0.075 0.000 0.818 292 A HN 0.368 nan 8.150 nan 0.000 0.443 293 K N -0.181 120.157 120.400 -0.103 0.000 2.057 293 K HA -0.163 4.157 4.320 -0.001 0.000 0.207 293 K C 1.966 178.561 176.600 -0.009 0.000 1.049 293 K CA 1.634 57.882 56.287 -0.064 0.000 0.931 293 K CB -0.207 32.283 32.500 -0.016 0.000 0.714 293 K HN 0.671 nan 8.250 nan 0.000 0.440 294 E N 0.797 121.020 120.200 0.039 0.000 2.038 294 E HA -0.204 4.145 4.350 -0.001 0.000 0.195 294 E C 2.019 178.730 176.600 0.185 0.000 1.000 294 E CA 1.114 57.605 56.400 0.151 0.000 0.803 294 E CB -0.178 29.567 29.700 0.076 0.000 0.750 294 E HN 0.178 nan 8.360 nan 0.000 0.448 295 I N 1.354 121.951 120.570 0.046 0.000 2.151 295 I HA -0.279 3.891 4.170 -0.001 0.000 0.243 295 I C 2.519 178.669 176.117 0.054 0.000 1.080 295 I CA 1.431 62.766 61.300 0.059 0.000 1.339 295 I CB -1.089 36.919 38.000 0.014 0.000 1.039 295 I HN 0.163 nan 8.210 nan 0.000 0.409 296 I N 1.046 121.534 120.570 -0.136 0.000 2.163 296 I HA -0.293 3.876 4.170 -0.001 0.000 0.243 296 I C 2.762 178.898 176.117 0.032 0.000 1.085 296 I CA 1.583 62.821 61.300 -0.104 0.000 1.347 296 I CB -0.506 37.373 38.000 -0.201 0.000 1.044 296 I HN 0.150 nan 8.210 nan 0.000 0.408 297 A N 0.418 123.252 122.820 0.024 0.000 1.933 297 A HA -0.150 4.170 4.320 -0.001 0.000 0.218 297 A C 1.766 179.202 177.584 -0.247 0.000 1.175 297 A CA 1.508 53.482 52.037 -0.105 0.000 0.628 297 A CB -0.800 18.111 19.000 -0.147 0.000 0.814 297 A HN 0.423 nan 8.150 nan 0.000 0.444 298 F N -0.919 119.063 119.950 0.054 0.000 2.660 298 F HA 0.204 4.730 4.527 -0.001 0.000 0.302 298 F C 0.826 176.687 175.800 0.102 0.000 1.103 298 F CA -0.510 57.527 58.000 0.061 0.000 1.340 298 F CB -0.533 38.492 39.000 0.041 0.000 1.048 298 F HN 0.274 nan 8.300 nan 0.000 0.551 299 H N 2.268 121.411 119.070 0.121 0.000 2.886 299 H HA 0.182 4.738 4.556 -0.001 0.000 0.329 299 H C -2.207 173.169 175.328 0.080 0.000 1.044 299 H CA -2.360 53.756 56.048 0.113 0.000 1.456 299 H CB 0.533 30.363 29.762 0.114 0.000 1.464 299 H HN -0.101 nan 8.280 nan 0.000 0.573 300 P HA -0.022 nan 4.420 nan 0.000 0.262 300 P C -2.104 175.082 177.300 -0.189 0.000 1.182 300 P CA -0.862 62.103 63.100 -0.225 0.000 0.761 300 P CB 0.421 31.974 31.700 -0.244 0.000 0.795 301 P HA -0.015 nan 4.420 nan 0.000 0.252 301 P C -0.352 176.933 177.300 -0.025 0.000 1.265 301 P CA 0.281 63.366 63.100 -0.024 0.000 0.775 301 P CB -0.005 31.689 31.700 -0.011 0.000 1.128 302 L N -2.604 118.583 121.223 -0.061 0.000 3.523 302 L HA -0.213 4.126 4.340 -0.001 0.000 0.668 302 L C 0.687 177.546 176.870 -0.017 0.000 1.211 302 L CA 0.751 55.569 54.840 -0.038 0.000 1.096 302 L CB -3.206 38.849 42.059 -0.006 0.000 1.617 302 L HN 0.487 nan 8.230 nan 0.000 0.873 303 A N 0.000 122.808 122.820 -0.020 0.000 2.254 303 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 303 A CA 0.000 52.031 52.037 -0.010 0.000 0.836 303 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 303 A HN 0.000 nan 8.150 nan 0.000 0.486