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 5pgm_1_D DATA FIRST_RESID 1 DATA SEQUENCE PKLVLVRHGQ SEWNEKNLFT GWVDVKLSAK GQQEAARAGE LLKEKKVYPD DATA SEQUENCE VLYTSKLSRA IQTANIALEK ADRLWIPVNR SWRLNERHYG DLQGKDKAET DATA SEQUENCE LKKFGEEKFN TYRRSFDVPP PPIDASSPFS QKGDERYKYV DPNVLPETES DATA SEQUENCE LALVIDRLLP YWQDVIAKDL LSGKTVMIAA HGNSLRGLVK HLEGISDADI DATA SEQUENCE AKLNIPTGIP LVFELDENLK PSKPSYYLDP EAAAA 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.339 177.300 0.064 0.000 1.155 1 P CA 0.000 63.124 63.100 0.040 0.000 0.800 1 P CB 0.000 31.712 31.700 0.021 0.000 0.726 2 K N 1.286 121.725 120.400 0.066 0.000 2.443 2 K HA 0.758 5.078 4.320 -0.000 0.000 0.252 2 K C -1.788 174.861 176.600 0.081 0.000 0.933 2 K CA -0.805 55.526 56.287 0.074 0.000 0.792 2 K CB 1.769 34.308 32.500 0.065 0.000 1.185 2 K HN 0.441 nan 8.250 nan 0.000 0.425 3 L N 4.254 125.538 121.223 0.100 0.000 2.386 3 L HA 0.569 4.909 4.340 -0.000 0.000 0.271 3 L C -1.790 175.138 176.870 0.096 0.000 0.993 3 L CA -0.578 54.334 54.840 0.120 0.000 0.819 3 L CB 2.200 44.356 42.059 0.162 0.000 1.294 3 L HN 0.400 nan 8.230 nan 0.000 0.414 4 V N 5.667 125.627 119.914 0.077 0.000 2.487 4 V HA 0.506 4.626 4.120 -0.000 0.000 0.298 4 V C -0.305 175.824 176.094 0.059 0.000 1.028 4 V CA -0.593 61.730 62.300 0.039 0.000 0.860 4 V CB 1.487 33.319 31.823 0.016 0.000 0.991 4 V HN 0.613 nan 8.190 nan 0.000 0.427 5 L N 4.951 126.204 121.223 0.049 0.000 2.307 5 L HA 0.731 5.071 4.340 -0.000 0.000 0.284 5 L C -0.766 176.128 176.870 0.039 0.000 1.023 5 L CA -0.765 54.106 54.840 0.051 0.000 0.810 5 L CB 1.956 44.056 42.059 0.070 0.000 1.231 5 L HN 0.377 nan 8.230 nan 0.000 0.423 6 V N 3.694 123.630 119.914 0.036 0.000 2.483 6 V HA 0.411 4.531 4.120 -0.000 0.000 0.297 6 V C -0.093 176.010 176.094 0.014 0.000 1.027 6 V CA -0.631 61.689 62.300 0.034 0.000 0.855 6 V CB 2.007 33.846 31.823 0.028 0.000 0.995 6 V HN 0.706 nan 8.190 nan 0.000 0.424 7 R N 3.162 123.668 120.500 0.011 0.000 2.297 7 R HA 0.435 4.775 4.340 -0.000 0.000 0.308 7 R C -0.100 176.163 176.300 -0.061 0.000 1.029 7 R CA -0.619 55.445 56.100 -0.060 0.000 0.929 7 R CB 0.812 31.077 30.300 -0.060 0.000 1.046 7 R HN 0.989 nan 8.270 nan 0.000 0.461 8 H N 1.496 120.533 119.070 -0.054 0.000 2.707 8 H HA 0.349 4.905 4.556 -0.000 0.000 0.359 8 H C 0.460 175.791 175.328 0.005 0.000 1.113 8 H CA -0.138 55.885 56.048 -0.040 0.000 1.422 8 H CB 0.749 30.459 29.762 -0.086 0.000 1.443 8 H HN 0.720 nan 8.280 nan 0.000 0.591 9 G N 1.566 110.474 108.800 0.181 0.000 2.611 9 G HA2 0.146 4.106 3.960 -0.000 0.000 0.273 9 G HA3 0.146 4.106 3.960 -0.000 0.000 0.273 9 G C -0.595 174.451 174.900 0.245 0.000 1.305 9 G CA -1.001 44.178 45.100 0.132 0.000 1.010 9 G HN 0.833 nan 8.290 nan 0.000 0.509 10 Q N -0.471 119.422 119.800 0.154 0.000 2.349 10 Q HA 0.250 4.590 4.340 -0.000 0.000 0.287 10 Q C 0.912 177.005 176.000 0.155 0.000 1.044 10 Q CA 0.200 56.102 55.803 0.166 0.000 0.918 10 Q CB 0.609 29.413 28.738 0.109 0.000 1.242 10 Q HN 0.609 nan 8.270 nan 0.000 0.405 11 S N 1.048 116.845 115.700 0.161 0.000 2.686 11 S HA 0.121 4.591 4.470 -0.000 0.000 0.270 11 S C 0.629 175.300 174.600 0.118 0.000 1.194 11 S CA -0.645 57.610 58.200 0.091 0.000 0.990 11 S CB 1.006 64.245 63.200 0.064 0.000 1.029 11 S HN 0.677 nan 8.310 nan 0.000 0.560 12 E N -0.481 119.787 120.200 0.113 0.000 2.208 12 E HA -0.069 4.281 4.350 -0.000 0.000 0.193 12 E C 0.993 177.789 176.600 0.326 0.000 0.988 12 E CA 0.874 57.383 56.400 0.181 0.000 0.828 12 E CB -0.131 29.670 29.700 0.168 0.000 0.763 12 E HN 0.749 nan 8.360 nan 0.000 0.478 13 W N 1.479 122.788 121.300 0.016 0.000 2.584 13 W HA 0.022 4.682 4.660 -0.000 0.000 0.264 13 W C 1.934 178.438 176.519 -0.024 0.000 1.264 13 W CA -0.208 57.132 57.345 -0.009 0.000 1.306 13 W CB -0.723 28.729 29.460 -0.015 0.000 1.110 13 W HN 0.108 nan 8.180 nan 0.000 0.606 14 N N 0.991 119.819 118.700 0.214 0.000 2.084 14 N HA -0.182 4.558 4.740 -0.000 0.000 0.190 14 N C 1.371 176.913 175.510 0.053 0.000 1.030 14 N CA 1.861 54.978 53.050 0.113 0.000 0.849 14 N CB -0.063 38.495 38.487 0.118 0.000 1.012 14 N HN 0.303 nan 8.380 nan 0.000 0.423 15 E N 0.647 120.886 120.200 0.065 0.000 2.085 15 E HA -0.153 4.197 4.350 -0.000 0.000 0.194 15 E C 1.566 178.162 176.600 -0.006 0.000 0.994 15 E CA 0.956 57.375 56.400 0.031 0.000 0.801 15 E CB -0.095 29.631 29.700 0.044 0.000 0.743 15 E HN 0.381 nan 8.360 nan 0.000 0.453 16 K N 0.661 121.052 120.400 -0.016 0.000 2.555 16 K HA -0.029 4.291 4.320 -0.000 0.000 0.193 16 K C 0.191 176.693 176.600 -0.164 0.000 1.032 16 K CA 0.154 56.381 56.287 -0.100 0.000 1.004 16 K CB -0.322 32.075 32.500 -0.171 0.000 0.804 16 K HN 0.191 nan 8.250 nan 0.000 0.496 17 N N 0.938 119.556 118.700 -0.137 0.000 2.746 17 N HA -0.175 4.565 4.740 -0.000 0.000 0.250 17 N C -1.390 173.929 175.510 -0.317 0.000 1.055 17 N CA 0.014 52.948 53.050 -0.192 0.000 0.699 17 N CB -0.800 37.591 38.487 -0.160 0.000 0.919 17 N HN 0.120 nan 8.380 nan 0.000 0.548 18 L N 1.120 122.145 121.223 -0.329 0.000 2.370 18 L HA 0.564 4.904 4.340 -0.000 0.000 0.266 18 L C -0.148 176.563 176.870 -0.266 0.000 1.002 18 L CA -0.891 53.689 54.840 -0.433 0.000 0.818 18 L CB 1.183 42.796 42.059 -0.743 0.000 1.325 18 L HN -0.093 nan 8.230 nan 0.000 0.418 19 F N 0.587 120.433 119.950 -0.175 0.000 2.467 19 F HA 0.192 4.719 4.527 -0.000 0.000 0.362 19 F C 1.407 177.245 175.800 0.063 0.000 1.090 19 F CA -0.022 57.831 58.000 -0.244 0.000 1.202 19 F CB 1.051 39.655 39.000 -0.660 0.000 1.113 19 F HN 0.511 nan 8.300 nan 0.000 0.541 20 T N 1.069 115.835 114.554 0.353 0.000 2.914 20 T HA 0.319 4.669 4.350 -0.000 0.000 0.240 20 T C 1.652 176.496 174.700 0.240 0.000 1.025 20 T CA 0.592 62.884 62.100 0.320 0.000 1.198 20 T CB -0.822 68.180 68.868 0.222 0.000 0.892 20 T HN 0.912 nan 8.240 nan 0.000 0.417 21 G N 0.918 109.911 108.800 0.321 0.000 2.596 21 G HA2 -0.281 3.678 3.960 -0.000 0.000 0.304 21 G HA3 -0.281 3.678 3.960 -0.000 0.000 0.304 21 G C 0.507 175.538 174.900 0.218 0.000 1.189 21 G CA 0.525 45.798 45.100 0.287 0.000 0.986 21 G HN 0.454 nan 8.290 nan 0.000 0.548 22 W N 1.231 122.416 121.300 -0.191 0.000 3.047 22 W HA 0.449 5.109 4.660 -0.000 0.000 0.250 22 W C 1.482 177.950 176.519 -0.085 0.000 1.314 22 W CA 0.241 57.498 57.345 -0.147 0.000 1.540 22 W CB -0.712 28.640 29.460 -0.181 0.000 1.127 22 W HN 0.351 nan 8.180 nan 0.000 0.679 23 V N 1.954 121.923 119.914 0.092 0.000 2.617 23 V HA -0.166 3.954 4.120 -0.000 0.000 0.304 23 V C 0.412 176.425 176.094 -0.136 0.000 1.040 23 V CA 0.201 62.493 62.300 -0.014 0.000 1.149 23 V CB 0.375 32.113 31.823 -0.141 0.000 0.914 23 V HN -0.158 nan 8.190 nan 0.000 0.487 24 D N 4.490 124.819 120.400 -0.118 0.000 2.608 24 D HA 0.211 4.851 4.640 -0.000 0.000 0.224 24 D C -0.153 176.009 176.300 -0.230 0.000 1.123 24 D CA 0.012 53.926 54.000 -0.143 0.000 1.030 24 D CB 0.109 40.858 40.800 -0.086 0.000 1.093 24 D HN 0.302 nan 8.370 nan 0.000 0.497 25 V N 3.558 123.265 119.914 -0.346 0.000 2.583 25 V HA 0.128 4.247 4.120 -0.000 0.000 0.287 25 V C 0.800 176.752 176.094 -0.238 0.000 1.051 25 V CA -0.685 61.354 62.300 -0.435 0.000 1.010 25 V CB 1.105 32.467 31.823 -0.768 0.000 0.988 25 V HN 0.335 nan 8.190 nan 0.000 0.478 26 K N 3.857 124.158 120.400 -0.166 0.000 2.295 26 K HA 0.407 4.727 4.320 -0.000 0.000 0.270 26 K C -0.409 176.148 176.600 -0.072 0.000 1.011 26 K CA -0.795 55.433 56.287 -0.098 0.000 0.953 26 K CB 0.575 33.042 32.500 -0.054 0.000 0.956 26 K HN 0.347 nan 8.250 nan 0.000 0.477 27 L N 2.129 123.311 121.223 -0.068 0.000 2.485 27 L HA -0.021 4.319 4.340 -0.000 0.000 0.275 27 L C 0.165 177.038 176.870 0.004 0.000 1.207 27 L CA 0.718 55.535 54.840 -0.038 0.000 0.855 27 L CB 0.795 42.828 42.059 -0.042 0.000 1.114 27 L HN 0.932 nan 8.230 nan 0.000 0.485 28 S N 3.442 119.162 115.700 0.033 0.000 2.645 28 S HA 0.518 4.987 4.470 -0.000 0.000 0.266 28 S C 1.270 175.891 174.600 0.034 0.000 1.258 28 S CA -0.247 57.978 58.200 0.042 0.000 0.990 28 S CB 1.013 64.249 63.200 0.060 0.000 0.967 28 S HN 0.911 nan 8.310 nan 0.000 0.556 29 A N 1.156 123.995 122.820 0.032 0.000 1.917 29 A HA -0.158 4.162 4.320 -0.000 0.000 0.219 29 A C 2.148 179.749 177.584 0.028 0.000 1.182 29 A CA 1.937 53.990 52.037 0.026 0.000 0.633 29 A CB -0.944 18.071 19.000 0.025 0.000 0.819 29 A HN 0.912 nan 8.150 nan 0.000 0.448 30 K N -0.706 119.714 120.400 0.033 0.000 2.217 30 K HA -0.070 4.250 4.320 -0.000 0.000 0.202 30 K C 1.993 178.617 176.600 0.040 0.000 1.051 30 K CA 1.089 57.396 56.287 0.034 0.000 0.952 30 K CB -0.408 32.113 32.500 0.035 0.000 0.736 30 K HN 0.421 nan 8.250 nan 0.000 0.453 31 G N 0.942 109.771 108.800 0.049 0.000 2.402 31 G HA2 -0.254 3.705 3.960 -0.000 0.000 0.216 31 G HA3 -0.254 3.705 3.960 -0.000 0.000 0.216 31 G C 1.270 176.195 174.900 0.043 0.000 1.162 31 G CA 0.363 45.499 45.100 0.061 0.000 0.777 31 G HN 0.395 nan 8.290 nan 0.000 0.539 32 Q N -0.139 119.679 119.800 0.029 0.000 2.135 32 Q HA -0.158 4.182 4.340 -0.000 0.000 0.204 32 Q C 2.643 178.655 176.000 0.021 0.000 0.981 32 Q CA 1.442 57.257 55.803 0.020 0.000 0.856 32 Q CB -0.178 28.569 28.738 0.015 0.000 0.902 32 Q HN 0.581 nan 8.270 nan 0.000 0.425 33 Q N 0.553 120.367 119.800 0.023 0.000 2.137 33 Q HA -0.117 4.223 4.340 -0.000 0.000 0.198 33 Q C 1.774 177.787 176.000 0.022 0.000 0.960 33 Q CA 0.951 56.767 55.803 0.021 0.000 0.847 33 Q CB 0.158 28.907 28.738 0.019 0.000 0.915 33 Q HN 0.418 nan 8.270 nan 0.000 0.448 34 E N 0.776 120.992 120.200 0.026 0.000 2.150 34 E HA -0.162 4.188 4.350 -0.000 0.000 0.193 34 E C 1.975 178.591 176.600 0.028 0.000 0.985 34 E CA 0.819 57.235 56.400 0.027 0.000 0.814 34 E CB -0.117 29.602 29.700 0.032 0.000 0.752 34 E HN 0.342 nan 8.360 nan 0.000 0.466 35 A N 1.804 124.642 122.820 0.030 0.000 1.877 35 A HA -0.130 4.190 4.320 -0.000 0.000 0.216 35 A C 2.449 180.044 177.584 0.020 0.000 1.186 35 A CA 1.746 53.798 52.037 0.025 0.000 0.620 35 A CB -0.694 18.319 19.000 0.021 0.000 0.822 35 A HN 0.292 nan 8.150 nan 0.000 0.443 36 A N -0.334 122.497 122.820 0.018 0.000 1.902 36 A HA -0.157 4.162 4.320 -0.000 0.000 0.217 36 A C 2.185 179.780 177.584 0.018 0.000 1.181 36 A CA 2.193 54.240 52.037 0.017 0.000 0.623 36 A CB -0.427 18.583 19.000 0.017 0.000 0.818 36 A HN 0.472 nan 8.150 nan 0.000 0.443 37 R N 0.269 120.780 120.500 0.019 0.000 2.092 37 R HA 0.044 4.384 4.340 -0.000 0.000 0.231 37 R C 2.082 178.394 176.300 0.021 0.000 1.119 37 R CA 1.844 57.955 56.100 0.019 0.000 0.970 37 R CB -0.938 29.373 30.300 0.017 0.000 0.864 37 R HN 0.365 nan 8.270 nan 0.000 0.440 38 A N -0.362 122.472 122.820 0.023 0.000 1.902 38 A HA -0.026 4.294 4.320 -0.000 0.000 0.217 38 A C 2.377 179.973 177.584 0.020 0.000 1.181 38 A CA 1.694 53.746 52.037 0.026 0.000 0.623 38 A CB -1.366 17.651 19.000 0.028 0.000 0.818 38 A HN 0.523 nan 8.150 nan 0.000 0.443 39 G N -0.787 108.022 108.800 0.017 0.000 2.421 39 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.217 39 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.217 39 G C 1.402 176.314 174.900 0.019 0.000 1.143 39 G CA 0.901 46.010 45.100 0.014 0.000 0.784 39 G HN 0.643 nan 8.290 nan 0.000 0.541 40 E N -0.077 120.135 120.200 0.021 0.000 2.110 40 E HA -0.015 4.335 4.350 -0.000 0.000 0.193 40 E C 2.487 179.098 176.600 0.019 0.000 0.988 40 E CA 0.391 56.804 56.400 0.023 0.000 0.804 40 E CB -0.135 29.578 29.700 0.022 0.000 0.745 40 E HN 0.371 nan 8.360 nan 0.000 0.458 41 L N 0.567 121.800 121.223 0.016 0.000 2.056 41 L HA -0.193 4.147 4.340 -0.000 0.000 0.207 41 L C 2.364 179.232 176.870 -0.003 0.000 1.078 41 L CA 0.797 55.645 54.840 0.014 0.000 0.749 41 L CB -0.287 41.787 42.059 0.026 0.000 0.901 41 L HN 0.190 nan 8.230 nan 0.000 0.433 42 L N -0.244 120.973 121.223 -0.010 0.000 2.012 42 L HA -0.287 4.053 4.340 -0.000 0.000 0.210 42 L C 2.736 179.552 176.870 -0.090 0.000 1.073 42 L CA 1.540 56.351 54.840 -0.049 0.000 0.748 42 L CB -0.535 41.507 42.059 -0.029 0.000 0.891 42 L HN 0.286 nan 8.230 nan 0.000 0.431 43 K N 0.239 120.628 120.400 -0.017 0.000 2.001 43 K HA -0.228 4.092 4.320 -0.000 0.000 0.208 43 K C 2.065 178.669 176.600 0.008 0.000 1.048 43 K CA 1.527 57.832 56.287 0.031 0.000 0.932 43 K CB -0.034 32.516 32.500 0.084 0.000 0.715 43 K HN 0.235 nan 8.250 nan 0.000 0.437 44 E N 0.520 120.725 120.200 0.007 0.000 2.049 44 E HA -0.223 4.127 4.350 -0.000 0.000 0.198 44 E C 1.259 177.850 176.600 -0.015 0.000 1.007 44 E CA 1.590 57.995 56.400 0.008 0.000 0.809 44 E CB 0.146 29.852 29.700 0.010 0.000 0.749 44 E HN 0.018 nan 8.360 nan 0.000 0.450 45 K N 0.466 120.842 120.400 -0.039 0.000 2.487 45 K HA 0.084 4.404 4.320 -0.000 0.000 0.192 45 K C -0.247 176.276 176.600 -0.129 0.000 1.027 45 K CA 0.182 56.436 56.287 -0.054 0.000 1.054 45 K CB 0.250 32.740 32.500 -0.017 0.000 0.824 45 K HN 0.088 nan 8.250 nan 0.000 0.510 46 K N -0.164 120.088 120.400 -0.246 0.000 3.150 46 K HA -0.146 4.174 4.320 -0.000 0.000 0.267 46 K C -1.056 175.078 176.600 -0.778 0.000 1.028 46 K CA 0.384 56.325 56.287 -0.576 0.000 0.753 46 K CB -2.048 30.334 32.500 -0.197 0.000 1.288 46 K HN -0.079 nan 8.250 nan 0.000 0.473 47 V N 2.178 121.697 119.914 -0.658 0.000 2.313 47 V HA 0.243 4.363 4.120 -0.000 0.000 0.278 47 V C -0.494 175.365 176.094 -0.391 0.000 1.017 47 V CA -0.575 61.496 62.300 -0.382 0.000 0.823 47 V CB 0.428 32.165 31.823 -0.144 0.000 1.010 47 V HN 0.147 nan 8.190 nan 0.000 0.443 48 Y N 5.665 125.981 120.300 0.027 0.000 2.593 48 Y HA 0.474 5.024 4.550 -0.000 0.000 0.331 48 Y C -2.215 173.674 175.900 -0.018 0.000 0.986 48 Y CA -3.590 54.514 58.100 0.006 0.000 1.262 48 Y CB 0.495 38.974 38.460 0.032 0.000 1.098 48 Y HN 0.475 nan 8.280 nan 0.000 0.506 49 P HA 0.049 nan 4.420 nan 0.000 0.268 49 P C 0.144 177.410 177.300 -0.058 0.000 1.205 49 P CA 0.140 63.241 63.100 0.002 0.000 0.771 49 P CB 1.205 32.883 31.700 -0.037 0.000 0.858 50 D N 0.492 120.874 120.400 -0.030 0.000 2.366 50 D HA 0.113 4.753 4.640 -0.000 0.000 0.205 50 D C 0.207 176.452 176.300 -0.091 0.000 1.022 50 D CA 0.688 54.662 54.000 -0.044 0.000 0.868 50 D CB 0.706 41.529 40.800 0.037 0.000 0.953 50 D HN 0.129 nan 8.370 nan 0.000 0.514 51 V N 0.561 120.423 119.914 -0.086 0.000 3.167 51 V HA 0.452 4.572 4.120 -0.000 0.000 0.293 51 V C -2.175 173.836 176.094 -0.138 0.000 1.379 51 V CA -0.952 61.270 62.300 -0.131 0.000 1.019 51 V CB 2.600 34.370 31.823 -0.088 0.000 1.115 51 V HN -0.089 nan 8.190 nan 0.000 0.442 52 L N 5.254 126.330 121.223 -0.245 0.000 2.362 52 L HA 0.815 5.155 4.340 -0.000 0.000 0.271 52 L C -1.894 174.746 176.870 -0.385 0.000 1.002 52 L CA -0.137 54.592 54.840 -0.186 0.000 0.818 52 L CB 2.095 44.072 42.059 -0.136 0.000 1.298 52 L HN 0.699 nan 8.230 nan 0.000 0.420 53 Y N 1.973 122.295 120.300 0.037 0.000 2.391 53 Y HA 0.724 5.274 4.550 -0.000 0.000 0.341 53 Y C 0.231 176.152 175.900 0.035 0.000 0.965 53 Y CA -0.267 57.876 58.100 0.073 0.000 1.067 53 Y CB 2.381 40.925 38.460 0.140 0.000 1.199 53 Y HN 0.750 nan 8.280 nan 0.000 0.450 54 T N -1.595 113.042 114.554 0.138 0.000 2.865 54 T HA 0.694 5.044 4.350 -0.000 0.000 0.294 54 T C -0.092 174.634 174.700 0.042 0.000 1.119 54 T CA -0.808 61.330 62.100 0.063 0.000 1.007 54 T CB 1.308 70.181 68.868 0.009 0.000 1.225 54 T HN 0.600 nan 8.240 nan 0.000 0.515 55 S N 0.331 116.051 115.700 0.034 0.000 2.652 55 S HA 0.411 4.881 4.470 -0.000 0.000 0.267 55 S C 0.580 175.182 174.600 0.003 0.000 1.201 55 S CA -0.910 57.306 58.200 0.027 0.000 0.996 55 S CB 0.317 63.622 63.200 0.176 0.000 1.054 55 S HN 0.776 nan 8.310 nan 0.000 0.561 56 K N 0.034 120.418 120.400 -0.026 0.000 2.469 56 K HA 0.314 4.634 4.320 -0.000 0.000 0.201 56 K C -0.631 175.918 176.600 -0.085 0.000 1.028 56 K CA 0.031 56.279 56.287 -0.064 0.000 1.170 56 K CB -0.458 31.988 32.500 -0.091 0.000 0.874 56 K HN 0.460 nan 8.250 nan 0.000 0.507 57 L N 0.462 121.671 121.223 -0.024 0.000 2.295 57 L HA 0.169 4.509 4.340 -0.000 0.000 0.285 57 L C 1.361 178.212 176.870 -0.032 0.000 1.035 57 L CA -0.410 54.414 54.840 -0.027 0.000 0.806 57 L CB 1.810 43.878 42.059 0.016 0.000 1.214 57 L HN -0.000 nan 8.230 nan 0.000 0.426 58 S N 2.097 117.754 115.700 -0.072 0.000 2.372 58 S HA -0.256 4.214 4.470 -0.000 0.000 0.227 58 S C 1.915 176.449 174.600 -0.110 0.000 1.044 58 S CA 2.083 60.233 58.200 -0.084 0.000 1.050 58 S CB -0.362 62.786 63.200 -0.086 0.000 0.901 58 S HN 0.772 nan 8.310 nan 0.000 0.447 59 R N 1.909 122.310 120.500 -0.165 0.000 2.105 59 R HA -0.019 4.320 4.340 -0.000 0.000 0.239 59 R C 2.285 178.412 176.300 -0.289 0.000 1.135 59 R CA 1.476 57.408 56.100 -0.280 0.000 0.967 59 R CB -0.695 29.299 30.300 -0.510 0.000 0.861 59 R HN 0.379 nan 8.270 nan 0.000 0.442 60 A N 1.671 124.329 122.820 -0.270 0.000 1.897 60 A HA 0.034 4.354 4.320 -0.000 0.000 0.215 60 A C 2.275 179.801 177.584 -0.097 0.000 1.181 60 A CA 0.970 52.887 52.037 -0.200 0.000 0.620 60 A CB -0.331 18.492 19.000 -0.295 0.000 0.821 60 A HN 0.284 nan 8.150 nan 0.000 0.443 61 I N -0.661 119.862 120.570 -0.078 0.000 2.142 61 I HA -0.320 3.850 4.170 -0.000 0.000 0.240 61 I C 2.813 178.902 176.117 -0.048 0.000 1.078 61 I CA 1.908 63.177 61.300 -0.053 0.000 1.343 61 I CB -0.430 37.541 38.000 -0.048 0.000 1.046 61 I HN 0.472 nan 8.210 nan 0.000 0.405 62 Q N 0.310 120.077 119.800 -0.055 0.000 2.181 62 Q HA -0.203 4.137 4.340 -0.000 0.000 0.205 62 Q C 2.112 178.095 176.000 -0.029 0.000 0.980 62 Q CA 2.046 57.825 55.803 -0.041 0.000 0.862 62 Q CB 0.019 28.730 28.738 -0.044 0.000 0.905 62 Q HN 0.467 nan 8.270 nan 0.000 0.429 63 T N 0.237 114.772 114.554 -0.031 0.000 2.746 63 T HA -0.125 4.225 4.350 -0.000 0.000 0.267 63 T C 1.697 176.393 174.700 -0.008 0.000 1.039 63 T CA 1.185 63.282 62.100 -0.005 0.000 1.142 63 T CB -0.293 68.588 68.868 0.022 0.000 0.866 63 T HN 0.464 nan 8.240 nan 0.000 0.444 64 A N 2.029 124.837 122.820 -0.019 0.000 1.877 64 A HA -0.150 4.170 4.320 -0.000 0.000 0.216 64 A C 2.134 179.703 177.584 -0.025 0.000 1.186 64 A CA 1.887 53.910 52.037 -0.022 0.000 0.620 64 A CB -0.916 18.067 19.000 -0.028 0.000 0.822 64 A HN 0.621 nan 8.150 nan 0.000 0.443 65 N N -0.222 118.462 118.700 -0.026 0.000 2.069 65 N HA -0.153 4.587 4.740 -0.000 0.000 0.191 65 N C 1.681 177.183 175.510 -0.013 0.000 1.031 65 N CA 1.610 54.647 53.050 -0.022 0.000 0.852 65 N CB -0.370 38.105 38.487 -0.020 0.000 1.018 65 N HN 0.502 nan 8.380 nan 0.000 0.423 66 I N 1.162 121.727 120.570 -0.008 0.000 2.226 66 I HA -0.263 3.906 4.170 -0.000 0.000 0.245 66 I C 2.512 178.630 176.117 0.002 0.000 1.100 66 I CA 0.890 62.190 61.300 -0.001 0.000 1.374 66 I CB -0.350 37.652 38.000 0.003 0.000 1.057 66 I HN 0.179 nan 8.210 nan 0.000 0.413 67 A N 0.739 123.559 122.820 -0.001 0.000 1.902 67 A HA -0.142 4.178 4.320 -0.000 0.000 0.217 67 A C 2.270 179.851 177.584 -0.005 0.000 1.181 67 A CA 1.427 53.464 52.037 0.001 0.000 0.623 67 A CB -0.774 18.227 19.000 0.001 0.000 0.818 67 A HN 0.405 nan 8.150 nan 0.000 0.443 68 L N -0.879 120.332 121.223 -0.020 0.000 2.240 68 L HA -0.094 4.246 4.340 -0.000 0.000 0.211 68 L C 2.643 179.504 176.870 -0.015 0.000 1.106 68 L CA 1.058 55.877 54.840 -0.036 0.000 0.793 68 L CB -0.410 41.603 42.059 -0.076 0.000 0.927 68 L HN 0.434 nan 8.230 nan 0.000 0.446 69 E N 0.986 121.185 120.200 -0.002 0.000 2.051 69 E HA -0.217 4.132 4.350 -0.000 0.000 0.192 69 E C 1.952 178.566 176.600 0.024 0.000 0.991 69 E CA 1.264 57.672 56.400 0.014 0.000 0.799 69 E CB 0.187 29.896 29.700 0.014 0.000 0.748 69 E HN 0.285 nan 8.360 nan 0.000 0.449 70 K N -0.049 120.364 120.400 0.020 0.000 2.211 70 K HA -0.011 4.308 4.320 -0.000 0.000 0.203 70 K C 1.839 178.463 176.600 0.039 0.000 1.050 70 K CA 0.925 57.228 56.287 0.028 0.000 0.945 70 K CB -0.183 32.331 32.500 0.024 0.000 0.732 70 K HN 0.123 nan 8.250 nan 0.000 0.451 71 A N 1.042 123.884 122.820 0.035 0.000 2.178 71 A HA -0.027 4.293 4.320 -0.000 0.000 0.211 71 A C -0.339 177.293 177.584 0.081 0.000 1.157 71 A CA 0.331 52.403 52.037 0.058 0.000 0.780 71 A CB 0.064 19.087 19.000 0.040 0.000 0.828 71 A HN 0.297 nan 8.150 nan 0.000 0.476 72 D N -1.130 119.308 120.400 0.062 0.000 2.775 72 D HA -0.126 4.514 4.640 -0.000 0.000 0.235 72 D C 0.062 176.420 176.300 0.096 0.000 1.120 72 D CA 0.823 54.878 54.000 0.091 0.000 0.708 72 D CB -1.151 39.715 40.800 0.110 0.000 1.084 72 D HN 0.630 nan 8.370 nan 0.000 0.434 73 R N 0.019 120.497 120.500 -0.037 0.000 2.635 73 R HA 0.117 4.457 4.340 -0.000 0.000 0.393 73 R C 1.166 177.219 176.300 -0.412 0.000 1.070 73 R CA -0.669 55.230 56.100 -0.335 0.000 1.118 73 R CB 0.326 30.442 30.300 -0.307 0.000 1.341 73 R HN -0.058 nan 8.270 nan 0.000 0.628 74 L N 1.333 122.467 121.223 -0.147 0.000 2.275 74 L HA -0.057 4.282 4.340 -0.000 0.000 0.215 74 L C 1.884 178.734 176.870 -0.034 0.000 1.119 74 L CA 1.415 56.215 54.840 -0.067 0.000 0.790 74 L CB -0.442 41.638 42.059 0.035 0.000 0.919 74 L HN 0.503 nan 8.230 nan 0.000 0.443 75 W N 0.632 121.931 121.300 -0.001 0.000 2.678 75 W HA 0.104 4.763 4.660 -0.000 0.000 0.256 75 W C 0.937 177.449 176.519 -0.013 0.000 1.280 75 W CA -0.548 56.792 57.345 -0.008 0.000 1.345 75 W CB -1.236 28.218 29.460 -0.008 0.000 1.118 75 W HN 0.100 nan 8.180 nan 0.000 0.629 76 I N 2.208 122.479 120.570 -0.497 0.000 2.892 76 I HA 0.158 4.327 4.170 -0.000 0.000 0.287 76 I C -1.593 174.453 176.117 -0.119 0.000 1.205 76 I CA -1.741 59.303 61.300 -0.426 0.000 1.409 76 I CB -0.338 37.286 38.000 -0.627 0.000 1.367 76 I HN -0.340 nan 8.210 nan 0.000 0.597 77 P HA 0.097 nan 4.420 nan 0.000 0.271 77 P C -0.741 176.471 177.300 -0.146 0.000 1.218 77 P CA -0.146 62.917 63.100 -0.062 0.000 0.780 77 P CB 1.665 33.342 31.700 -0.039 0.000 0.901 78 V N 3.296 123.131 119.914 -0.131 0.000 2.588 78 V HA 0.483 4.603 4.120 -0.000 0.000 0.304 78 V C -1.034 174.963 176.094 -0.162 0.000 1.042 78 V CA -0.731 61.467 62.300 -0.170 0.000 0.877 78 V CB 1.551 33.310 31.823 -0.106 0.000 0.996 78 V HN 0.499 nan 8.190 nan 0.000 0.425 79 N N 5.772 124.325 118.700 -0.246 0.000 2.284 79 N HA 0.606 5.345 4.740 -0.000 0.000 0.300 79 N C -1.222 174.311 175.510 0.039 0.000 1.047 79 N CA -0.648 52.346 53.050 -0.093 0.000 0.821 79 N CB 2.651 41.068 38.487 -0.116 0.000 1.337 79 N HN 0.677 nan 8.380 nan 0.000 0.482 80 R N 0.205 120.758 120.500 0.088 0.000 2.740 80 R HA 0.647 4.987 4.340 -0.000 0.000 0.282 80 R C -0.742 175.576 176.300 0.031 0.000 0.969 80 R CA -0.826 55.310 56.100 0.059 0.000 0.918 80 R CB 2.151 32.462 30.300 0.018 0.000 1.175 80 R HN 0.461 nan 8.270 nan 0.000 0.464 81 S N 1.444 117.075 115.700 -0.116 0.000 2.546 81 S HA 0.190 4.660 4.470 -0.000 0.000 0.272 81 S C 0.316 174.789 174.600 -0.211 0.000 1.140 81 S CA -0.949 57.082 58.200 -0.282 0.000 0.920 81 S CB 0.729 63.286 63.200 -1.071 0.000 1.083 81 S HN 0.853 nan 8.310 nan 0.000 0.476 82 W N 5.089 126.332 121.300 -0.095 0.000 2.468 82 W HA -0.023 4.636 4.660 -0.000 0.000 0.262 82 W C 0.760 177.204 176.519 -0.125 0.000 1.241 82 W CA 0.416 57.706 57.345 -0.092 0.000 1.232 82 W CB -0.580 28.918 29.460 0.063 0.000 1.124 82 W HN 0.682 nan 8.180 nan 0.000 0.597 83 R N 0.833 120.705 120.500 -1.046 0.000 2.280 83 R HA 0.064 4.404 4.340 -0.000 0.000 0.207 83 R C 1.957 177.967 176.300 -0.484 0.000 1.043 83 R CA 0.662 56.134 56.100 -1.046 0.000 1.006 83 R CB -0.189 29.458 30.300 -1.089 0.000 0.885 83 R HN 0.291 nan 8.270 nan 0.000 0.467 84 L N 0.266 121.276 121.223 -0.355 0.000 2.640 84 L HA 0.115 4.455 4.340 -0.000 0.000 0.230 84 L C 0.004 176.870 176.870 -0.006 0.000 1.123 84 L CA -0.387 54.369 54.840 -0.141 0.000 0.900 84 L CB -0.090 41.912 42.059 -0.096 0.000 1.146 84 L HN 0.041 nan 8.230 nan 0.000 0.484 85 N N 1.288 119.933 118.700 -0.092 0.000 2.305 85 N HA -0.060 4.680 4.740 -0.000 0.000 0.232 85 N C 0.302 175.761 175.510 -0.086 0.000 1.274 85 N CA 0.205 53.141 53.050 -0.190 0.000 0.870 85 N CB 0.311 38.471 38.487 -0.545 0.000 1.105 85 N HN 0.042 nan 8.380 nan 0.000 0.436 86 E N 0.770 120.741 120.200 -0.382 0.000 2.409 86 E HA -0.028 4.322 4.350 -0.000 0.000 0.257 86 E C -0.097 176.614 176.600 0.185 0.000 1.150 86 E CA -0.371 55.937 56.400 -0.153 0.000 0.942 86 E CB 0.566 30.090 29.700 -0.293 0.000 0.979 86 E HN 0.263 nan 8.360 nan 0.000 0.447 87 R N 3.119 123.689 120.500 0.118 0.000 2.484 87 R HA -0.061 4.279 4.340 -0.000 0.000 0.293 87 R C -0.442 175.903 176.300 0.076 0.000 1.023 87 R CA -0.073 56.066 56.100 0.066 0.000 1.037 87 R CB -0.104 30.130 30.300 -0.110 0.000 0.951 87 R HN 0.686 nan 8.270 nan 0.000 0.418 88 H N 4.127 123.125 119.070 -0.120 0.000 2.848 88 H HA -0.102 4.454 4.556 -0.000 0.000 0.341 88 H C -0.365 174.797 175.328 -0.276 0.000 1.060 88 H CA 0.689 56.535 56.048 -0.335 0.000 1.444 88 H CB 0.561 29.848 29.762 -0.792 0.000 1.446 88 H HN 0.594 nan 8.280 nan 0.000 0.583 89 Y N 3.378 123.619 120.300 -0.099 0.000 2.457 89 Y HA 0.108 4.658 4.550 -0.000 0.000 0.263 89 Y C 1.644 177.479 175.900 -0.108 0.000 1.164 89 Y CA 0.844 58.871 58.100 -0.121 0.000 1.274 89 Y CB 0.177 38.551 38.460 -0.143 0.000 1.097 89 Y HN 1.076 nan 8.280 nan 0.000 0.523 90 G N 0.606 109.559 108.800 0.255 0.000 2.547 90 G HA2 -0.452 3.508 3.960 -0.000 0.000 0.271 90 G HA3 -0.452 3.508 3.960 -0.000 0.000 0.271 90 G C 0.724 175.676 174.900 0.087 0.000 1.209 90 G CA 0.434 45.592 45.100 0.097 0.000 0.959 90 G HN 0.308 nan 8.290 nan 0.000 0.563 91 D N -0.404 119.999 120.400 0.004 0.000 2.310 91 D HA 0.066 4.706 4.640 -0.000 0.000 0.212 91 D C 2.503 178.842 176.300 0.065 0.000 0.965 91 D CA 0.785 54.818 54.000 0.054 0.000 0.879 91 D CB -0.126 40.699 40.800 0.041 0.000 0.921 91 D HN 0.239 nan 8.370 nan 0.000 0.510 92 L N 0.635 121.855 121.223 -0.005 0.000 2.465 92 L HA 0.080 4.420 4.340 -0.000 0.000 0.224 92 L C 0.642 177.525 176.870 0.021 0.000 1.145 92 L CA 0.828 55.641 54.840 -0.046 0.000 0.834 92 L CB -0.703 41.124 42.059 -0.387 0.000 0.944 92 L HN 0.075 nan 8.230 nan 0.000 0.451 93 Q N -0.198 119.644 119.800 0.068 0.000 2.262 93 Q HA 0.330 4.670 4.340 -0.000 0.000 0.272 93 Q C 1.126 177.051 176.000 -0.126 0.000 1.076 93 Q CA 0.678 56.532 55.803 0.085 0.000 0.905 93 Q CB 0.126 28.941 28.738 0.129 0.000 1.182 93 Q HN 0.424 nan 8.270 nan 0.000 0.390 94 G N 2.827 111.496 108.800 -0.217 0.000 2.136 94 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.242 94 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.242 94 G C -0.148 174.343 174.900 -0.682 0.000 0.989 94 G CA -0.183 44.340 45.100 -0.961 0.000 0.682 94 G HN 0.458 nan 8.290 nan 0.000 0.522 95 K N 0.240 120.487 120.400 -0.256 0.000 2.208 95 K HA 0.349 4.668 4.320 -0.000 0.000 0.247 95 K C -0.748 175.778 176.600 -0.124 0.000 0.953 95 K CA -0.900 55.331 56.287 -0.094 0.000 0.837 95 K CB 1.478 34.043 32.500 0.109 0.000 1.131 95 K HN 0.156 nan 8.250 nan 0.000 0.431 96 D N 2.199 122.527 120.400 -0.121 0.000 2.383 96 D HA 0.001 4.640 4.640 -0.000 0.000 0.252 96 D C 0.436 176.666 176.300 -0.117 0.000 1.166 96 D CA 0.358 54.256 54.000 -0.170 0.000 0.879 96 D CB 0.943 41.669 40.800 -0.123 0.000 1.164 96 D HN 0.388 nan 8.370 nan 0.000 0.462 97 K N 2.644 122.864 120.400 -0.301 0.000 2.147 97 K HA -0.141 4.179 4.320 -0.000 0.000 0.205 97 K C 1.791 178.401 176.600 0.015 0.000 1.049 97 K CA 1.061 57.222 56.287 -0.209 0.000 0.936 97 K CB 0.089 32.343 32.500 -0.410 0.000 0.722 97 K HN 0.415 nan 8.250 nan 0.000 0.446 98 A N 1.674 124.449 122.820 -0.076 0.000 1.855 98 A HA -0.175 4.145 4.320 -0.000 0.000 0.215 98 A C 1.921 179.467 177.584 -0.063 0.000 1.191 98 A CA 1.371 53.349 52.037 -0.098 0.000 0.613 98 A CB -0.371 18.574 19.000 -0.092 0.000 0.829 98 A HN 0.221 nan 8.150 nan 0.000 0.442 99 E N -0.748 119.440 120.200 -0.021 0.000 2.204 99 E HA -0.102 4.248 4.350 -0.000 0.000 0.195 99 E C 1.944 178.587 176.600 0.073 0.000 0.990 99 E CA 1.532 57.935 56.400 0.004 0.000 0.821 99 E CB -0.157 29.544 29.700 0.001 0.000 0.750 99 E HN 0.615 nan 8.360 nan 0.000 0.477 100 T N 0.767 115.447 114.554 0.210 0.000 2.857 100 T HA -0.104 4.246 4.350 -0.000 0.000 0.266 100 T C 1.666 176.638 174.700 0.453 0.000 1.048 100 T CA 0.633 63.015 62.100 0.470 0.000 1.139 100 T CB -0.129 69.229 68.868 0.816 0.000 0.874 100 T HN 0.069 nan 8.240 nan 0.000 0.455 101 L N 1.364 122.640 121.223 0.087 0.000 2.056 101 L HA 0.049 4.389 4.340 -0.000 0.000 0.207 101 L C 2.093 178.921 176.870 -0.070 0.000 1.078 101 L CA 1.780 56.462 54.840 -0.265 0.000 0.749 101 L CB -0.525 41.073 42.059 -0.768 0.000 0.901 101 L HN 0.061 nan 8.230 nan 0.000 0.433 102 K N -0.508 119.853 120.400 -0.065 0.000 2.097 102 K HA -0.207 4.112 4.320 -0.000 0.000 0.205 102 K C 2.172 178.735 176.600 -0.062 0.000 1.050 102 K CA 1.553 57.804 56.287 -0.059 0.000 0.938 102 K CB -0.125 32.339 32.500 -0.060 0.000 0.718 102 K HN 0.309 nan 8.250 nan 0.000 0.442 103 K N -0.025 120.325 120.400 -0.083 0.000 2.103 103 K HA -0.069 4.251 4.320 -0.000 0.000 0.204 103 K C 1.402 177.771 176.600 -0.384 0.000 1.052 103 K CA 1.194 57.317 56.287 -0.273 0.000 0.945 103 K CB 0.132 32.379 32.500 -0.422 0.000 0.722 103 K HN -0.010 nan 8.250 nan 0.000 0.443 104 F N -0.053 119.967 119.950 0.117 0.000 2.622 104 F HA 0.310 4.837 4.527 -0.000 0.000 0.288 104 F C 0.929 176.763 175.800 0.057 0.000 1.120 104 F CA 0.579 58.645 58.000 0.110 0.000 1.423 104 F CB 0.751 39.862 39.000 0.185 0.000 1.127 104 F HN 0.205 nan 8.300 nan 0.000 0.588 105 G N 0.797 109.708 108.800 0.184 0.000 2.690 105 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.686 105 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.686 105 G C 0.347 175.320 174.900 0.121 0.000 1.277 105 G CA -0.066 45.092 45.100 0.095 0.000 0.799 105 G HN 0.232 nan 8.290 nan 0.000 0.613 106 E N 0.030 120.265 120.200 0.058 0.000 2.055 106 E HA -0.232 4.118 4.350 -0.000 0.000 0.209 106 E C 2.042 178.717 176.600 0.125 0.000 1.036 106 E CA 2.721 59.166 56.400 0.075 0.000 0.849 106 E CB -0.293 29.427 29.700 0.034 0.000 0.767 106 E HN 0.700 nan 8.360 nan 0.000 0.461 107 E N -0.436 119.806 120.200 0.071 0.000 2.023 107 E HA -0.278 4.072 4.350 -0.000 0.000 0.196 107 E C 2.100 178.695 176.600 -0.008 0.000 1.003 107 E CA 1.665 58.087 56.400 0.037 0.000 0.809 107 E CB -0.158 29.551 29.700 0.015 0.000 0.755 107 E HN 0.034 nan 8.360 nan 0.000 0.449 108 K N 0.222 120.598 120.400 -0.040 0.000 2.097 108 K HA -0.155 4.165 4.320 -0.000 0.000 0.206 108 K C 1.828 178.224 176.600 -0.340 0.000 1.049 108 K CA 1.111 57.243 56.287 -0.259 0.000 0.933 108 K CB -0.573 31.816 32.500 -0.185 0.000 0.717 108 K HN 0.123 nan 8.250 nan 0.000 0.442 109 F N 1.066 120.939 119.950 -0.130 0.000 2.134 109 F HA -0.175 4.352 4.527 -0.000 0.000 0.299 109 F C 1.511 177.323 175.800 0.019 0.000 1.097 109 F CA 1.554 59.561 58.000 0.011 0.000 1.264 109 F CB -0.238 38.848 39.000 0.144 0.000 1.001 109 F HN 0.118 nan 8.300 nan 0.000 0.479 110 N N -0.205 118.613 118.700 0.198 0.000 2.244 110 N HA -0.127 4.613 4.740 -0.000 0.000 0.183 110 N C 1.840 177.339 175.510 -0.018 0.000 1.016 110 N CA 1.676 54.788 53.050 0.103 0.000 0.866 110 N CB -0.895 37.669 38.487 0.128 0.000 0.980 110 N HN 0.288 nan 8.380 nan 0.000 0.430 111 T N 0.663 115.162 114.554 -0.091 0.000 2.643 111 T HA -0.121 4.229 4.350 -0.000 0.000 0.264 111 T C 1.429 176.093 174.700 -0.060 0.000 1.045 111 T CA 1.093 63.121 62.100 -0.121 0.000 1.155 111 T CB -0.368 68.364 68.868 -0.228 0.000 0.863 111 T HN 0.174 nan 8.240 nan 0.000 0.420 112 Y N 1.528 121.725 120.300 -0.173 0.000 2.256 112 Y HA -0.012 4.537 4.550 -0.000 0.000 0.288 112 Y C 2.586 178.341 175.900 -0.242 0.000 1.155 112 Y CA 0.417 58.367 58.100 -0.249 0.000 1.203 112 Y CB -0.530 37.721 38.460 -0.349 0.000 0.980 112 Y HN 0.141 nan 8.280 nan 0.000 0.530 113 R N -0.738 119.717 120.500 -0.076 0.000 2.066 113 R HA 0.031 4.371 4.340 -0.000 0.000 0.224 113 R C 1.408 177.702 176.300 -0.011 0.000 1.122 113 R CA 0.831 56.897 56.100 -0.057 0.000 0.974 113 R CB 0.155 30.373 30.300 -0.137 0.000 0.871 113 R HN 0.035 nan 8.270 nan 0.000 0.435 114 R N 0.411 120.911 120.500 0.001 0.000 2.572 114 R HA 0.156 4.496 4.340 -0.000 0.000 0.370 114 R C -0.090 176.237 176.300 0.045 0.000 1.005 114 R CA 0.005 56.123 56.100 0.031 0.000 1.146 114 R CB 1.104 31.435 30.300 0.052 0.000 1.390 114 R HN 0.125 nan 8.270 nan 0.000 0.553 115 S N -0.591 115.128 115.700 0.032 0.000 2.601 115 S HA 0.153 4.622 4.470 -0.000 0.000 0.271 115 S C 0.968 175.628 174.600 0.101 0.000 1.305 115 S CA -0.608 57.630 58.200 0.063 0.000 1.022 115 S CB 0.913 64.135 63.200 0.037 0.000 0.940 115 S HN 0.172 nan 8.310 nan 0.000 0.525 116 F N 1.978 121.914 119.950 -0.023 0.000 2.186 116 F HA -0.004 4.523 4.527 -0.000 0.000 0.299 116 F C 1.282 177.062 175.800 -0.033 0.000 1.090 116 F CA 1.838 59.822 58.000 -0.027 0.000 1.307 116 F CB -0.102 38.887 39.000 -0.019 0.000 1.019 116 F HN 0.777 nan 8.300 nan 0.000 0.489 117 D N -1.373 119.005 120.400 -0.038 0.000 2.540 117 D HA 0.166 4.806 4.640 -0.000 0.000 0.229 117 D C -0.636 175.611 176.300 -0.089 0.000 1.250 117 D CA 0.202 54.114 54.000 -0.146 0.000 0.817 117 D CB -0.532 40.239 40.800 -0.049 0.000 1.060 117 D HN 0.012 nan 8.370 nan 0.000 0.508 118 V N 2.775 122.659 119.914 -0.050 0.000 2.328 118 V HA 0.438 4.558 4.120 -0.000 0.000 0.278 118 V C -2.135 173.935 176.094 -0.041 0.000 1.021 118 V CA -1.396 60.893 62.300 -0.018 0.000 0.838 118 V CB 1.478 33.322 31.823 0.035 0.000 0.999 118 V HN 0.084 nan 8.190 nan 0.000 0.447 119 P HA 0.461 nan 4.420 nan 0.000 0.278 119 P C -2.833 174.284 177.300 -0.306 0.000 1.266 119 P CA -2.114 60.865 63.100 -0.201 0.000 0.807 119 P CB 0.955 32.525 31.700 -0.217 0.000 1.094 120 P HA 0.263 nan 4.420 nan 0.000 0.274 120 P C -2.334 174.580 177.300 -0.644 0.000 1.260 120 P CA -1.077 61.484 63.100 -0.898 0.000 0.793 120 P CB -1.195 30.167 31.700 -0.562 0.000 1.048 121 P HA 0.152 nan 4.420 nan 0.000 0.272 121 P C -2.273 174.894 177.300 -0.221 0.000 1.223 121 P CA -1.105 61.806 63.100 -0.314 0.000 0.784 121 P CB -0.791 30.789 31.700 -0.201 0.000 0.923 122 P HA 0.165 nan 4.420 nan 0.000 0.274 122 P C -0.390 176.862 177.300 -0.079 0.000 1.231 122 P CA 0.080 63.093 63.100 -0.146 0.000 0.790 122 P CB 0.825 32.437 31.700 -0.146 0.000 0.951 123 I N 1.160 121.698 120.570 -0.053 0.000 2.577 123 I HA 0.202 4.372 4.170 -0.000 0.000 0.300 123 I C 0.254 176.371 176.117 -0.000 0.000 0.990 123 I CA -0.528 60.787 61.300 0.025 0.000 1.283 123 I CB 0.979 39.055 38.000 0.127 0.000 1.411 123 I HN 0.277 nan 8.210 nan 0.000 0.515 124 D N 4.279 124.695 120.400 0.026 0.000 2.302 124 D HA 0.321 4.961 4.640 -0.000 0.000 0.248 124 D C 0.883 177.193 176.300 0.016 0.000 1.094 124 D CA 0.161 54.167 54.000 0.011 0.000 0.897 124 D CB 1.837 42.649 40.800 0.020 0.000 1.200 124 D HN 0.608 nan 8.370 nan 0.000 0.429 125 A N 2.307 125.124 122.820 -0.004 0.000 2.076 125 A HA -0.138 4.182 4.320 -0.000 0.000 0.220 125 A C 2.069 179.657 177.584 0.006 0.000 1.160 125 A CA 1.367 53.402 52.037 -0.003 0.000 0.653 125 A CB -0.311 18.677 19.000 -0.019 0.000 0.801 125 A HN 0.499 nan 8.150 nan 0.000 0.455 126 S N -0.626 115.079 115.700 0.007 0.000 2.470 126 S HA 0.061 4.530 4.470 -0.000 0.000 0.225 126 S C 1.177 175.777 174.600 -0.001 0.000 1.006 126 S CA 0.480 58.681 58.200 0.002 0.000 0.934 126 S CB -0.227 62.974 63.200 0.001 0.000 0.778 126 S HN 0.600 nan 8.310 nan 0.000 0.517 127 S N 2.860 118.573 115.700 0.021 0.000 2.558 127 S HA 0.038 4.508 4.470 -0.000 0.000 0.293 127 S C -1.489 173.082 174.600 -0.049 0.000 1.292 127 S CA -1.040 57.175 58.200 0.026 0.000 1.063 127 S CB 0.720 63.990 63.200 0.117 0.000 0.831 127 S HN 0.192 nan 8.310 nan 0.000 0.499 128 P HA 0.034 nan 4.420 nan 0.000 0.239 128 P C 0.116 177.145 177.300 -0.452 0.000 1.184 128 P CA 0.684 63.573 63.100 -0.352 0.000 0.760 128 P CB -0.097 31.311 31.700 -0.487 0.000 0.884 129 F N -0.574 119.446 119.950 0.117 0.000 2.639 129 F HA 0.249 4.775 4.527 -0.000 0.000 0.302 129 F C 1.304 177.173 175.800 0.116 0.000 1.097 129 F CA -0.504 57.582 58.000 0.143 0.000 1.294 129 F CB -0.125 38.986 39.000 0.184 0.000 1.027 129 F HN -0.180 nan 8.300 nan 0.000 0.550 130 S N 0.180 115.999 115.700 0.198 0.000 2.499 130 S HA 0.274 4.744 4.470 -0.000 0.000 0.279 130 S C 0.804 175.502 174.600 0.165 0.000 1.219 130 S CA -0.401 57.901 58.200 0.170 0.000 1.062 130 S CB 1.100 64.361 63.200 0.102 0.000 0.978 130 S HN 0.189 nan 8.310 nan 0.000 0.489 131 Q N 2.380 122.310 119.800 0.216 0.000 2.320 131 Q HA 0.233 4.573 4.340 -0.000 0.000 0.201 131 Q C 0.129 176.253 176.000 0.208 0.000 0.910 131 Q CA 0.207 56.171 55.803 0.268 0.000 0.946 131 Q CB -0.025 28.998 28.738 0.476 0.000 1.062 131 Q HN 0.639 nan 8.270 nan 0.000 0.503 132 K N 0.334 120.797 120.400 0.105 0.000 2.447 132 K HA 0.196 4.516 4.320 -0.000 0.000 0.281 132 K C 0.617 177.250 176.600 0.054 0.000 1.031 132 K CA 0.995 57.308 56.287 0.044 0.000 1.019 132 K CB -0.140 32.353 32.500 -0.011 0.000 0.918 132 K HN 0.345 nan 8.250 nan 0.000 0.476 133 G N 3.150 111.982 108.800 0.054 0.000 2.176 133 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.253 133 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.253 133 G C -0.458 174.469 174.900 0.046 0.000 0.979 133 G CA 0.142 45.261 45.100 0.031 0.000 0.641 133 G HN 0.733 nan 8.290 nan 0.000 0.530 134 D N 0.154 120.626 120.400 0.119 0.000 2.414 134 D HA 0.336 4.976 4.640 -0.000 0.000 0.242 134 D C 1.352 177.652 176.300 -0.000 0.000 1.129 134 D CA 0.203 54.256 54.000 0.090 0.000 0.885 134 D CB 0.906 41.818 40.800 0.187 0.000 1.198 134 D HN 0.439 nan 8.370 nan 0.000 0.437 135 E N 2.293 122.449 120.200 -0.073 0.000 2.118 135 E HA -0.261 4.089 4.350 -0.000 0.000 0.195 135 E C 1.532 178.013 176.600 -0.198 0.000 0.992 135 E CA 0.891 57.214 56.400 -0.128 0.000 0.804 135 E CB 0.163 29.801 29.700 -0.103 0.000 0.741 135 E HN 0.452 nan 8.360 nan 0.000 0.458 136 R N -0.684 119.626 120.500 -0.316 0.000 2.357 136 R HA -0.123 4.217 4.340 -0.000 0.000 0.202 136 R C 0.355 176.339 176.300 -0.528 0.000 1.047 136 R CA 1.032 56.860 56.100 -0.452 0.000 1.034 136 R CB -0.126 29.813 30.300 -0.601 0.000 0.875 136 R HN 0.276 nan 8.270 nan 0.000 0.473 137 Y N 1.002 121.277 120.300 -0.041 0.000 2.588 137 Y HA 0.211 4.761 4.550 -0.000 0.000 0.247 137 Y C 1.443 177.278 175.900 -0.109 0.000 1.157 137 Y CA -0.883 57.183 58.100 -0.056 0.000 1.215 137 Y CB 0.572 39.005 38.460 -0.046 0.000 1.245 137 Y HN 0.089 nan 8.280 nan 0.000 0.534 138 K N -0.647 119.688 120.400 -0.108 0.000 2.360 138 K HA -0.168 4.152 4.320 -0.000 0.000 0.201 138 K C 0.222 176.624 176.600 -0.330 0.000 1.046 138 K CA 1.751 57.879 56.287 -0.265 0.000 0.945 138 K CB -0.389 31.861 32.500 -0.416 0.000 0.750 138 K HN 0.245 nan 8.250 nan 0.000 0.464 139 Y N 1.014 121.341 120.300 0.045 0.000 2.485 139 Y HA 0.241 4.791 4.550 -0.000 0.000 0.260 139 Y C 0.262 176.197 175.900 0.058 0.000 1.173 139 Y CA -0.794 57.335 58.100 0.048 0.000 1.252 139 Y CB 0.628 39.121 38.460 0.055 0.000 1.123 139 Y HN -0.190 nan 8.280 nan 0.000 0.524 140 V N 0.423 120.417 119.914 0.134 0.000 2.612 140 V HA 0.100 4.220 4.120 -0.000 0.000 0.301 140 V C -0.019 176.074 176.094 -0.002 0.000 1.046 140 V CA -1.392 60.947 62.300 0.064 0.000 0.946 140 V CB 1.481 33.236 31.823 -0.113 0.000 1.003 140 V HN 0.009 nan 8.190 nan 0.000 0.459 141 D N 5.184 125.589 120.400 0.008 0.000 2.479 141 D HA 0.023 4.663 4.640 -0.000 0.000 0.257 141 D C -1.533 174.717 176.300 -0.083 0.000 1.230 141 D CA -1.116 52.876 54.000 -0.013 0.000 0.912 141 D CB 1.381 42.189 40.800 0.013 0.000 1.130 141 D HN 0.228 nan 8.370 nan 0.000 0.515 142 P HA -0.142 nan 4.420 nan 0.000 0.217 142 P C 0.865 178.091 177.300 -0.123 0.000 1.148 142 P CA 0.923 63.962 63.100 -0.101 0.000 0.828 142 P CB 0.159 31.819 31.700 -0.066 0.000 0.783 143 N N -0.813 117.832 118.700 -0.091 0.000 2.309 143 N HA -0.087 4.653 4.740 -0.000 0.000 0.182 143 N C 1.632 177.076 175.510 -0.111 0.000 1.018 143 N CA 0.833 53.830 53.050 -0.088 0.000 0.876 143 N CB -0.520 37.936 38.487 -0.051 0.000 0.972 143 N HN 0.086 nan 8.380 nan 0.000 0.434 144 V N 1.245 121.082 119.914 -0.127 0.000 3.052 144 V HA 0.037 4.156 4.120 -0.000 0.000 0.254 144 V C 0.305 176.236 176.094 -0.273 0.000 1.100 144 V CA 0.269 62.492 62.300 -0.129 0.000 1.112 144 V CB -0.103 31.705 31.823 -0.025 0.000 0.738 144 V HN 0.032 nan 8.190 nan 0.000 0.469 145 L N 3.774 124.751 121.223 -0.411 0.000 2.477 145 L HA 0.277 4.617 4.340 -0.000 0.000 0.272 145 L C -1.665 174.917 176.870 -0.480 0.000 1.157 145 L CA -1.731 52.779 54.840 -0.549 0.000 0.889 145 L CB -0.131 41.631 42.059 -0.495 0.000 1.158 145 L HN 0.232 nan 8.230 nan 0.000 0.473 146 P HA 0.094 nan 4.420 nan 0.000 0.271 146 P C -0.302 176.436 177.300 -0.936 0.000 1.218 146 P CA -0.200 62.512 63.100 -0.647 0.000 0.780 146 P CB 0.997 32.326 31.700 -0.620 0.000 0.901 147 E N -0.468 119.265 120.200 -0.779 0.000 2.538 147 E HA 0.165 4.515 4.350 -0.000 0.000 0.207 147 E C 0.128 176.264 176.600 -0.773 0.000 1.002 147 E CA 0.016 55.949 56.400 -0.779 0.000 0.952 147 E CB 0.728 30.200 29.700 -0.380 0.000 1.031 147 E HN 0.507 nan 8.360 nan 0.000 0.476 148 T N -0.053 114.017 114.554 -0.805 0.000 3.013 148 T HA 0.148 4.498 4.350 -0.000 0.000 0.359 148 T C -2.025 172.453 174.700 -0.369 0.000 1.845 148 T CA -0.636 61.210 62.100 -0.424 0.000 1.075 148 T CB 1.341 70.035 68.868 -0.290 0.000 1.727 148 T HN 0.023 nan 8.240 nan 0.000 0.503 149 E N 0.635 120.667 120.200 -0.280 0.000 2.433 149 E HA 0.667 5.017 4.350 -0.000 0.000 0.278 149 E C -1.155 175.285 176.600 -0.268 0.000 0.976 149 E CA -1.071 55.178 56.400 -0.251 0.000 0.793 149 E CB 2.223 31.808 29.700 -0.192 0.000 1.311 149 E HN 0.756 nan 8.360 nan 0.000 0.460 150 S N 0.108 115.659 115.700 -0.249 0.000 2.677 150 S HA 0.331 4.801 4.470 -0.000 0.000 0.304 150 S C 0.506 174.938 174.600 -0.280 0.000 1.108 150 S CA -0.748 57.294 58.200 -0.265 0.000 0.944 150 S CB 1.402 64.444 63.200 -0.264 0.000 1.127 150 S HN 0.549 nan 8.310 nan 0.000 0.511 151 L N 1.415 122.465 121.223 -0.287 0.000 2.131 151 L HA 0.110 4.450 4.340 -0.000 0.000 0.210 151 L C 2.498 179.105 176.870 -0.438 0.000 1.092 151 L CA 2.350 57.037 54.840 -0.255 0.000 0.759 151 L CB -1.304 40.692 42.059 -0.105 0.000 0.903 151 L HN 0.945 nan 8.230 nan 0.000 0.435 152 A N -0.696 121.606 122.820 -0.863 0.000 1.877 152 A HA -0.180 4.139 4.320 -0.000 0.000 0.216 152 A C 2.118 179.477 177.584 -0.374 0.000 1.186 152 A CA 1.933 53.394 52.037 -0.961 0.000 0.620 152 A CB -0.868 17.528 19.000 -1.006 0.000 0.822 152 A HN 0.396 nan 8.150 nan 0.000 0.443 153 L N -0.389 120.658 121.223 -0.293 0.000 2.046 153 L HA -0.134 4.206 4.340 -0.000 0.000 0.208 153 L C 2.618 179.425 176.870 -0.106 0.000 1.077 153 L CA 1.367 56.108 54.840 -0.165 0.000 0.747 153 L CB -0.873 41.091 42.059 -0.159 0.000 0.896 153 L HN 0.209 nan 8.230 nan 0.000 0.432 154 V N -0.297 119.549 119.914 -0.114 0.000 2.255 154 V HA -0.313 3.807 4.120 -0.000 0.000 0.247 154 V C 2.395 178.449 176.094 -0.066 0.000 1.051 154 V CA 2.003 64.270 62.300 -0.055 0.000 1.018 154 V CB -0.403 31.393 31.823 -0.044 0.000 0.641 154 V HN 0.340 nan 8.190 nan 0.000 0.445 155 I N 0.041 120.565 120.570 -0.077 0.000 2.335 155 I HA -0.242 3.928 4.170 -0.000 0.000 0.251 155 I C 2.221 178.302 176.117 -0.060 0.000 1.129 155 I CA 1.448 62.714 61.300 -0.056 0.000 1.402 155 I CB -0.531 37.475 38.000 0.010 0.000 1.069 155 I HN 0.327 nan 8.210 nan 0.000 0.424 156 D N 1.143 121.511 120.400 -0.054 0.000 2.097 156 D HA -0.179 4.461 4.640 -0.000 0.000 0.195 156 D C 2.194 178.477 176.300 -0.029 0.000 0.989 156 D CA 1.349 55.330 54.000 -0.032 0.000 0.827 156 D CB -0.190 40.593 40.800 -0.028 0.000 0.966 156 D HN 0.396 nan 8.370 nan 0.000 0.456 157 R N 0.461 120.939 120.500 -0.037 0.000 2.299 157 R HA 0.156 4.496 4.340 -0.000 0.000 0.197 157 R C 2.010 178.191 176.300 -0.198 0.000 0.971 157 R CA 0.379 56.434 56.100 -0.075 0.000 1.030 157 R CB -0.945 29.353 30.300 -0.003 0.000 0.932 157 R HN 0.232 nan 8.270 nan 0.000 0.477 158 L N -0.253 120.881 121.223 -0.148 0.000 2.168 158 L HA 0.197 4.537 4.340 -0.000 0.000 0.203 158 L C 1.810 178.643 176.870 -0.060 0.000 1.078 158 L CA 0.780 55.533 54.840 -0.145 0.000 0.780 158 L CB -0.072 41.909 42.059 -0.129 0.000 0.939 158 L HN 0.188 nan 8.230 nan 0.000 0.451 159 L N 0.385 121.559 121.223 -0.082 0.000 2.043 159 L HA -0.198 4.142 4.340 -0.000 0.000 0.212 159 L C -0.344 176.550 176.870 0.039 0.000 1.075 159 L CA 1.581 56.385 54.840 -0.060 0.000 0.752 159 L CB -1.936 40.036 42.059 -0.145 0.000 0.891 159 L HN 0.280 nan 8.230 nan 0.000 0.432 160 P HA -0.221 nan 4.420 nan 0.000 0.218 160 P C 1.299 178.620 177.300 0.035 0.000 1.148 160 P CA 1.379 64.496 63.100 0.028 0.000 0.822 160 P CB -0.047 31.675 31.700 0.037 0.000 0.784 161 Y N -1.084 119.172 120.300 -0.073 0.000 2.220 161 Y HA -0.145 4.405 4.550 -0.000 0.000 0.291 161 Y C 2.382 178.232 175.900 -0.084 0.000 1.129 161 Y CA 1.286 59.329 58.100 -0.094 0.000 1.161 161 Y CB -0.733 37.639 38.460 -0.146 0.000 0.997 161 Y HN 0.018 nan 8.280 nan 0.000 0.522 162 W N 1.219 122.443 121.300 -0.127 0.000 2.355 162 W HA -0.251 4.409 4.660 -0.000 0.000 0.309 162 W C 1.764 178.144 176.519 -0.233 0.000 1.206 162 W CA 2.085 59.300 57.345 -0.217 0.000 1.284 162 W CB -0.439 28.900 29.460 -0.203 0.000 1.145 162 W HN 0.213 nan 8.180 nan 0.000 0.502 163 Q N 0.100 119.799 119.800 -0.168 0.000 2.096 163 Q HA -0.236 4.104 4.340 -0.000 0.000 0.204 163 Q C 1.650 177.478 176.000 -0.287 0.000 0.982 163 Q CA 2.397 58.055 55.803 -0.243 0.000 0.850 163 Q CB -0.191 28.509 28.738 -0.064 0.000 0.901 163 Q HN 0.207 nan 8.270 nan 0.000 0.422 164 D N -1.503 118.742 120.400 -0.257 0.000 2.490 164 D HA -0.005 4.635 4.640 -0.000 0.000 0.244 164 D C 1.830 177.941 176.300 -0.315 0.000 0.979 164 D CA 0.547 54.404 54.000 -0.237 0.000 0.924 164 D CB 0.210 40.916 40.800 -0.157 0.000 1.075 164 D HN 0.019 nan 8.370 nan 0.000 0.488 165 V N 1.104 120.737 119.914 -0.468 0.000 2.326 165 V HA -0.020 4.100 4.120 -0.000 0.000 0.238 165 V C 2.466 178.232 176.094 -0.548 0.000 1.038 165 V CA 0.715 62.687 62.300 -0.546 0.000 1.032 165 V CB -0.446 30.812 31.823 -0.941 0.000 0.675 165 V HN 0.078 nan 8.190 nan 0.000 0.467 166 I N 1.116 121.214 120.570 -0.786 0.000 2.226 166 I HA -0.218 3.951 4.170 -0.000 0.000 0.245 166 I C 2.717 178.457 176.117 -0.627 0.000 1.100 166 I CA 1.544 62.371 61.300 -0.788 0.000 1.374 166 I CB -0.648 36.929 38.000 -0.704 0.000 1.057 166 I HN 0.311 nan 8.210 nan 0.000 0.413 167 A N 0.884 123.247 122.820 -0.763 0.000 1.978 167 A HA -0.268 4.052 4.320 -0.000 0.000 0.220 167 A C 2.379 179.732 177.584 -0.385 0.000 1.170 167 A CA 1.933 53.550 52.037 -0.699 0.000 0.636 167 A CB -0.524 18.047 19.000 -0.715 0.000 0.810 167 A HN 0.385 nan 8.150 nan 0.000 0.448 168 K N -0.374 119.845 120.400 -0.301 0.000 2.009 168 K HA -0.213 4.106 4.320 -0.000 0.000 0.210 168 K C 1.449 177.972 176.600 -0.127 0.000 1.049 168 K CA 1.821 58.000 56.287 -0.179 0.000 0.929 168 K CB -0.217 32.198 32.500 -0.141 0.000 0.714 168 K HN 0.359 nan 8.250 nan 0.000 0.440 169 D N 0.493 120.830 120.400 -0.104 0.000 2.117 169 D HA -0.150 4.490 4.640 -0.000 0.000 0.197 169 D C 1.902 178.171 176.300 -0.051 0.000 0.987 169 D CA 0.793 54.775 54.000 -0.030 0.000 0.829 169 D CB -0.045 40.801 40.800 0.077 0.000 0.961 169 D HN 0.133 nan 8.370 nan 0.000 0.460 170 L N 0.353 121.504 121.223 -0.120 0.000 2.056 170 L HA -0.071 4.269 4.340 -0.000 0.000 0.207 170 L C 2.402 179.221 176.870 -0.084 0.000 1.078 170 L CA 1.047 55.825 54.840 -0.103 0.000 0.749 170 L CB -1.158 40.789 42.059 -0.185 0.000 0.901 170 L HN 0.110 nan 8.230 nan 0.000 0.433 171 L N -1.293 119.859 121.223 -0.118 0.000 2.551 171 L HA -0.065 4.275 4.340 -0.000 0.000 0.228 171 L C 1.929 178.768 176.870 -0.053 0.000 1.153 171 L CA 0.257 55.046 54.840 -0.085 0.000 0.851 171 L CB -0.272 41.722 42.059 -0.109 0.000 0.959 171 L HN 0.119 nan 8.230 nan 0.000 0.451 172 S N -0.507 115.166 115.700 -0.045 0.000 2.575 172 S HA 0.209 4.679 4.470 -0.000 0.000 0.215 172 S C 1.447 176.043 174.600 -0.005 0.000 0.966 172 S CA 0.610 58.796 58.200 -0.023 0.000 0.911 172 S CB 0.540 63.728 63.200 -0.018 0.000 0.780 172 S HN 0.601 nan 8.310 nan 0.000 0.514 173 G N 1.938 110.735 108.800 -0.005 0.000 2.132 173 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.234 173 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.234 173 G C -0.237 174.680 174.900 0.028 0.000 0.989 173 G CA -0.299 44.809 45.100 0.013 0.000 0.676 173 G HN 0.299 nan 8.290 nan 0.000 0.522 174 K N 1.145 121.560 120.400 0.025 0.000 2.205 174 K HA 0.494 4.814 4.320 -0.000 0.000 0.279 174 K C 0.302 176.932 176.600 0.050 0.000 1.027 174 K CA -0.238 56.074 56.287 0.042 0.000 0.932 174 K CB 1.101 33.627 32.500 0.043 0.000 1.032 174 K HN 0.106 nan 8.250 nan 0.000 0.466 175 T N 2.311 116.901 114.554 0.061 0.000 2.737 175 T HA 0.195 4.545 4.350 -0.000 0.000 0.296 175 T C 0.168 174.910 174.700 0.071 0.000 0.922 175 T CA -0.419 61.721 62.100 0.066 0.000 1.079 175 T CB 0.374 69.286 68.868 0.073 0.000 0.892 175 T HN 0.116 nan 8.240 nan 0.000 0.514 176 V N 5.624 125.594 119.914 0.092 0.000 2.472 176 V HA 0.497 4.617 4.120 -0.000 0.000 0.290 176 V C 0.085 176.260 176.094 0.134 0.000 1.037 176 V CA -0.857 61.530 62.300 0.145 0.000 0.908 176 V CB 1.589 33.523 31.823 0.185 0.000 0.985 176 V HN 0.862 nan 8.190 nan 0.000 0.454 177 M N 6.367 126.047 119.600 0.134 0.000 2.311 177 M HA 0.646 5.126 4.480 -0.000 0.000 0.325 177 M C -1.595 174.799 176.300 0.157 0.000 1.061 177 M CA -0.310 55.050 55.300 0.101 0.000 0.957 177 M CB 1.319 33.942 32.600 0.039 0.000 1.646 177 M HN 0.528 nan 8.290 nan 0.000 0.434 178 I N 4.243 124.895 120.570 0.137 0.000 2.433 178 I HA 0.591 4.761 4.170 -0.000 0.000 0.292 178 I C -0.452 175.711 176.117 0.077 0.000 1.001 178 I CA -0.852 60.537 61.300 0.150 0.000 1.119 178 I CB 2.059 40.139 38.000 0.133 0.000 1.289 178 I HN 0.846 nan 8.210 nan 0.000 0.438 179 A N 5.289 128.144 122.820 0.058 0.000 2.293 179 A HA 0.879 5.199 4.320 -0.000 0.000 0.312 179 A C -0.222 177.340 177.584 -0.037 0.000 1.309 179 A CA -0.160 51.880 52.037 0.005 0.000 0.839 179 A CB 0.787 19.782 19.000 -0.008 0.000 1.155 179 A HN 0.878 nan 8.150 nan 0.000 0.501 180 A N 2.367 125.146 122.820 -0.068 0.000 4.069 180 A HA 0.920 5.240 4.320 -0.000 0.000 0.188 180 A C -0.227 177.178 177.584 -0.299 0.000 0.718 180 A CA -0.458 51.500 52.037 -0.131 0.000 0.753 180 A CB 0.683 19.716 19.000 0.055 0.000 1.566 180 A HN 0.811 nan 8.150 nan 0.000 0.836 181 H N -1.945 117.177 119.070 0.085 0.000 2.869 181 H HA 0.434 4.990 4.556 -0.000 0.000 0.342 181 H C 1.357 176.685 175.328 -0.000 0.000 1.250 181 H CA -0.290 55.792 56.048 0.055 0.000 1.217 181 H CB 1.247 31.098 29.762 0.149 0.000 1.917 181 H HN 0.772 nan 8.280 nan 0.000 0.586 182 G N 0.318 109.189 108.800 0.118 0.000 2.459 182 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.217 182 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.217 182 G C 1.193 176.144 174.900 0.084 0.000 1.183 182 G CA 0.691 45.834 45.100 0.072 0.000 0.776 182 G HN 0.565 nan 8.290 nan 0.000 0.552 183 N N 0.845 119.603 118.700 0.096 0.000 2.106 183 N HA -0.137 4.603 4.740 -0.000 0.000 0.188 183 N C 2.738 178.277 175.510 0.049 0.000 1.029 183 N CA 1.787 54.873 53.050 0.059 0.000 0.848 183 N CB -0.319 38.187 38.487 0.030 0.000 1.007 183 N HN 0.461 nan 8.380 nan 0.000 0.423 184 S N 1.254 116.998 115.700 0.073 0.000 2.382 184 S HA -0.037 4.432 4.470 -0.000 0.000 0.228 184 S C 2.166 176.770 174.600 0.006 0.000 1.027 184 S CA 0.713 58.938 58.200 0.042 0.000 0.991 184 S CB -0.626 62.622 63.200 0.079 0.000 0.823 184 S HN 0.217 nan 8.310 nan 0.000 0.469 185 L N 0.369 121.608 121.223 0.027 0.000 2.179 185 L HA 0.135 4.475 4.340 -0.000 0.000 0.208 185 L C 3.168 180.034 176.870 -0.007 0.000 1.096 185 L CA 0.780 55.618 54.840 -0.002 0.000 0.779 185 L CB -0.336 41.739 42.059 0.025 0.000 0.922 185 L HN 0.248 nan 8.230 nan 0.000 0.443 186 R N 0.008 120.522 120.500 0.024 0.000 2.073 186 R HA -0.073 4.267 4.340 -0.000 0.000 0.229 186 R C 2.335 178.646 176.300 0.019 0.000 1.120 186 R CA 1.238 57.359 56.100 0.036 0.000 0.967 186 R CB -0.553 29.781 30.300 0.056 0.000 0.862 186 R HN 0.395 nan 8.270 nan 0.000 0.436 187 G N 1.374 110.182 108.800 0.012 0.000 2.440 187 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.218 187 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.218 187 G C 1.326 176.190 174.900 -0.060 0.000 1.154 187 G CA 0.433 45.538 45.100 0.007 0.000 0.767 187 G HN 0.191 nan 8.290 nan 0.000 0.552 188 L N 0.797 121.937 121.223 -0.138 0.000 2.056 188 L HA 0.046 4.385 4.340 -0.000 0.000 0.207 188 L C 2.893 179.590 176.870 -0.288 0.000 1.078 188 L CA 1.326 55.990 54.840 -0.293 0.000 0.749 188 L CB -0.452 41.379 42.059 -0.379 0.000 0.901 188 L HN 0.079 nan 8.230 nan 0.000 0.433 189 V N -0.061 119.746 119.914 -0.179 0.000 2.407 189 V HA -0.295 3.824 4.120 -0.000 0.000 0.248 189 V C 2.629 178.678 176.094 -0.075 0.000 1.055 189 V CA 1.987 64.218 62.300 -0.115 0.000 1.049 189 V CB -0.794 31.069 31.823 0.066 0.000 0.662 189 V HN 0.528 nan 8.190 nan 0.000 0.455 190 K N -0.082 120.293 120.400 -0.041 0.000 2.032 190 K HA -0.293 4.027 4.320 -0.000 0.000 0.209 190 K C 2.253 178.812 176.600 -0.068 0.000 1.048 190 K CA 2.263 58.532 56.287 -0.029 0.000 0.927 190 K CB -0.288 32.222 32.500 0.017 0.000 0.712 190 K HN 0.658 nan 8.250 nan 0.000 0.441 191 H N 0.243 119.223 119.070 -0.150 0.000 2.357 191 H HA -0.025 4.531 4.556 -0.000 0.000 0.301 191 H C 1.895 177.104 175.328 -0.199 0.000 1.082 191 H CA 1.839 57.781 56.048 -0.176 0.000 1.342 191 H CB -0.028 29.584 29.762 -0.250 0.000 1.389 191 H HN 0.145 nan 8.280 nan 0.000 0.511 192 L N -0.086 120.955 121.223 -0.303 0.000 2.093 192 L HA -0.082 4.258 4.340 -0.000 0.000 0.208 192 L C 1.928 178.686 176.870 -0.187 0.000 1.085 192 L CA 1.568 56.219 54.840 -0.314 0.000 0.755 192 L CB -0.163 41.587 42.059 -0.515 0.000 0.904 192 L HN 0.435 nan 8.230 nan 0.000 0.435 193 E N -0.636 119.494 120.200 -0.117 0.000 2.415 193 E HA 0.109 4.459 4.350 -0.000 0.000 0.197 193 E C 0.955 177.513 176.600 -0.071 0.000 1.007 193 E CA 0.470 56.846 56.400 -0.039 0.000 0.890 193 E CB 0.479 30.202 29.700 0.038 0.000 0.891 193 E HN 0.443 nan 8.360 nan 0.000 0.496 194 G N 2.337 111.065 108.800 -0.121 0.000 2.248 194 G HA2 -0.267 3.692 3.960 -0.000 0.000 0.263 194 G HA3 -0.267 3.692 3.960 -0.000 0.000 0.263 194 G C -0.009 174.839 174.900 -0.086 0.000 1.082 194 G CA -0.151 44.880 45.100 -0.115 0.000 0.863 194 G HN 0.160 nan 8.290 nan 0.000 0.495 195 I N 1.598 122.119 120.570 -0.082 0.000 2.474 195 I HA 0.323 4.493 4.170 -0.000 0.000 0.287 195 I C 1.462 177.505 176.117 -0.123 0.000 1.048 195 I CA 0.047 61.300 61.300 -0.077 0.000 1.383 195 I CB 1.288 39.258 38.000 -0.051 0.000 1.412 195 I HN 0.468 nan 8.210 nan 0.000 0.531 196 S N 3.119 118.743 115.700 -0.126 0.000 2.572 196 S HA 0.029 4.499 4.470 -0.000 0.000 0.279 196 S C 0.669 175.092 174.600 -0.295 0.000 1.341 196 S CA -0.638 57.458 58.200 -0.174 0.000 1.043 196 S CB 0.867 63.992 63.200 -0.125 0.000 0.887 196 S HN 0.591 nan 8.310 nan 0.000 0.516 197 D N 2.061 122.199 120.400 -0.436 0.000 2.315 197 D HA -0.061 4.579 4.640 -0.000 0.000 0.211 197 D C 1.819 177.853 176.300 -0.444 0.000 0.977 197 D CA 1.711 55.218 54.000 -0.822 0.000 0.894 197 D CB -0.419 39.975 40.800 -0.676 0.000 0.910 197 D HN 0.721 nan 8.370 nan 0.000 0.490 198 A N 0.048 122.727 122.820 -0.236 0.000 2.044 198 A HA -0.011 4.309 4.320 -0.000 0.000 0.213 198 A C 1.384 178.922 177.584 -0.077 0.000 1.169 198 A CA 0.581 52.548 52.037 -0.117 0.000 0.724 198 A CB 0.326 19.278 19.000 -0.080 0.000 0.840 198 A HN -0.040 nan 8.150 nan 0.000 0.463 199 D N -0.739 119.609 120.400 -0.086 0.000 2.367 199 D HA 0.058 4.697 4.640 -0.000 0.000 0.207 199 D C 1.380 177.662 176.300 -0.030 0.000 1.034 199 D CA 0.059 54.032 54.000 -0.046 0.000 0.861 199 D CB 0.089 40.865 40.800 -0.041 0.000 0.943 199 D HN 0.343 nan 8.370 nan 0.000 0.515 200 I N 1.481 122.022 120.570 -0.048 0.000 2.493 200 I HA -0.113 4.057 4.170 -0.000 0.000 0.254 200 I C 1.990 178.129 176.117 0.036 0.000 1.160 200 I CA 0.587 61.885 61.300 -0.004 0.000 1.445 200 I CB -0.226 37.773 38.000 -0.002 0.000 1.086 200 I HN -0.079 nan 8.210 nan 0.000 0.433 201 A N -0.061 122.782 122.820 0.038 0.000 2.076 201 A HA -0.219 4.100 4.320 -0.000 0.000 0.220 201 A C 2.267 179.879 177.584 0.047 0.000 1.160 201 A CA 1.624 53.694 52.037 0.056 0.000 0.653 201 A CB -0.584 18.449 19.000 0.055 0.000 0.801 201 A HN 0.497 nan 8.150 nan 0.000 0.455 202 K N -1.258 119.163 120.400 0.034 0.000 2.243 202 K HA 0.127 4.446 4.320 -0.000 0.000 0.201 202 K C 0.213 176.837 176.600 0.039 0.000 1.051 202 K CA -0.100 56.207 56.287 0.033 0.000 0.970 202 K CB -0.191 32.322 32.500 0.022 0.000 0.755 202 K HN 0.413 nan 8.250 nan 0.000 0.465 203 L N 2.543 123.792 121.223 0.044 0.000 2.477 203 L HA 0.049 4.389 4.340 -0.000 0.000 0.272 203 L C -0.514 176.395 176.870 0.064 0.000 1.157 203 L CA 0.187 55.061 54.840 0.056 0.000 0.889 203 L CB 0.165 42.260 42.059 0.060 0.000 1.158 203 L HN 0.001 nan 8.230 nan 0.000 0.473 204 N N 4.969 123.709 118.700 0.067 0.000 2.372 204 N HA 0.458 5.198 4.740 -0.000 0.000 0.285 204 N C -1.313 174.249 175.510 0.086 0.000 1.008 204 N CA -0.471 52.615 53.050 0.061 0.000 0.880 204 N CB 1.063 39.572 38.487 0.036 0.000 1.239 204 N HN 0.566 nan 8.380 nan 0.000 0.484 205 I N 4.152 124.778 120.570 0.094 0.000 2.312 205 I HA 0.344 4.514 4.170 -0.000 0.000 0.290 205 I C -2.007 174.153 176.117 0.073 0.000 1.008 205 I CA -2.188 59.202 61.300 0.150 0.000 1.226 205 I CB 1.562 39.655 38.000 0.155 0.000 1.371 205 I HN 0.396 nan 8.210 nan 0.000 0.468 206 P HA 0.003 nan 4.420 nan 0.000 0.265 206 P C -0.105 177.190 177.300 -0.009 0.000 1.193 206 P CA -0.027 63.032 63.100 -0.068 0.000 0.765 206 P CB 0.337 31.884 31.700 -0.255 0.000 0.823 207 T N -0.379 114.162 114.554 -0.022 0.000 2.913 207 T HA 0.398 4.748 4.350 -0.000 0.000 0.297 207 T C 1.229 175.930 174.700 0.003 0.000 1.029 207 T CA 0.092 62.182 62.100 -0.017 0.000 1.104 207 T CB 0.344 69.200 68.868 -0.020 0.000 0.964 207 T HN 0.789 nan 8.240 nan 0.000 0.532 208 G N 1.850 110.662 108.800 0.019 0.000 2.168 208 G HA2 -0.210 3.749 3.960 -0.000 0.000 0.257 208 G HA3 -0.210 3.749 3.960 -0.000 0.000 0.257 208 G C 0.040 174.962 174.900 0.037 0.000 0.997 208 G CA 0.400 45.518 45.100 0.029 0.000 0.708 208 G HN 0.963 nan 8.290 nan 0.000 0.520 209 I N 0.364 120.970 120.570 0.061 0.000 2.447 209 I HA 0.300 4.470 4.170 -0.000 0.000 0.287 209 I C -2.448 173.773 176.117 0.174 0.000 1.023 209 I CA -2.517 58.844 61.300 0.101 0.000 1.083 209 I CB 2.427 40.470 38.000 0.071 0.000 1.245 209 I HN -0.207 nan 8.210 nan 0.000 0.434 210 P HA 0.134 nan 4.420 nan 0.000 0.268 210 P C -0.845 176.481 177.300 0.043 0.000 1.204 210 P CA -0.038 63.105 63.100 0.072 0.000 0.768 210 P CB 0.685 32.407 31.700 0.036 0.000 0.842 211 L N 4.549 125.712 121.223 -0.100 0.000 2.298 211 L HA 0.394 4.734 4.340 -0.000 0.000 0.284 211 L C -0.901 175.752 176.870 -0.361 0.000 1.013 211 L CA -0.904 53.668 54.840 -0.447 0.000 0.824 211 L CB 1.250 42.988 42.059 -0.534 0.000 1.221 211 L HN 0.050 nan 8.230 nan 0.000 0.418 212 V N 5.457 125.020 119.914 -0.585 0.000 2.394 212 V HA 0.362 4.482 4.120 -0.000 0.000 0.282 212 V C -0.511 175.149 176.094 -0.724 0.000 1.031 212 V CA -0.243 61.701 62.300 -0.593 0.000 0.881 212 V CB 1.517 32.882 31.823 -0.764 0.000 0.982 212 V HN 0.454 nan 8.190 nan 0.000 0.451 213 F N 2.681 122.421 119.950 -0.350 0.000 2.427 213 F HA 0.432 4.959 4.527 -0.000 0.000 0.348 213 F C 0.661 176.383 175.800 -0.130 0.000 1.125 213 F CA -0.508 57.352 58.000 -0.235 0.000 0.989 213 F CB 1.458 40.380 39.000 -0.130 0.000 1.165 213 F HN 0.468 nan 8.300 nan 0.000 0.442 214 E N 5.157 125.403 120.200 0.078 0.000 2.194 214 E HA 0.416 4.766 4.350 -0.000 0.000 0.284 214 E C -0.796 175.886 176.600 0.138 0.000 1.035 214 E CA -0.335 56.129 56.400 0.106 0.000 0.836 214 E CB 1.248 31.018 29.700 0.117 0.000 1.070 214 E HN 0.494 nan 8.360 nan 0.000 0.401 215 L N 2.801 124.097 121.223 0.122 0.000 2.330 215 L HA 0.352 4.692 4.340 -0.000 0.000 0.271 215 L C 0.233 177.149 176.870 0.077 0.000 1.013 215 L CA -1.133 53.773 54.840 0.111 0.000 0.816 215 L CB 1.160 43.291 42.059 0.120 0.000 1.287 215 L HN 0.559 nan 8.230 nan 0.000 0.435 216 D N -0.070 120.370 120.400 0.066 0.000 2.506 216 D HA 0.006 4.645 4.640 -0.000 0.000 0.272 216 D C 0.840 177.160 176.300 0.034 0.000 1.214 216 D CA -0.561 53.467 54.000 0.046 0.000 1.067 216 D CB 0.354 41.179 40.800 0.041 0.000 1.117 216 D HN 0.610 nan 8.370 nan 0.000 0.578 217 E N -0.138 120.075 120.200 0.022 0.000 2.448 217 E HA -0.250 4.100 4.350 -0.000 0.000 0.203 217 E C -0.022 176.582 176.600 0.007 0.000 1.046 217 E CA 0.868 57.273 56.400 0.008 0.000 0.871 217 E CB -0.486 29.217 29.700 0.005 0.000 0.790 217 E HN 0.390 nan 8.360 nan 0.000 0.545 218 N N 0.612 119.325 118.700 0.022 0.000 2.203 218 N HA 0.164 4.903 4.740 -0.000 0.000 0.207 218 N C 0.291 175.838 175.510 0.062 0.000 1.130 218 N CA 0.088 53.156 53.050 0.031 0.000 0.861 218 N CB 0.515 39.021 38.487 0.032 0.000 1.005 218 N HN 0.153 nan 8.380 nan 0.000 0.507 219 L N -0.410 120.853 121.223 0.066 0.000 3.865 219 L HA -0.262 4.078 4.340 -0.000 0.000 0.408 219 L C -0.344 176.620 176.870 0.156 0.000 1.209 219 L CA 1.043 55.963 54.840 0.134 0.000 0.940 219 L CB -1.298 40.866 42.059 0.174 0.000 1.971 219 L HN 0.052 nan 8.230 nan 0.000 0.899 220 K N 0.137 120.591 120.400 0.090 0.000 2.259 220 K HA 0.534 4.854 4.320 -0.000 0.000 0.252 220 K C -2.325 174.319 176.600 0.073 0.000 0.936 220 K CA -1.947 54.375 56.287 0.057 0.000 0.810 220 K CB 1.716 34.235 32.500 0.031 0.000 1.143 220 K HN -0.313 nan 8.250 nan 0.000 0.427 221 P HA -0.079 nan 4.420 nan 0.000 0.260 221 P C 0.379 177.734 177.300 0.091 0.000 1.172 221 P CA 0.565 63.746 63.100 0.136 0.000 0.760 221 P CB 0.452 32.257 31.700 0.176 0.000 0.773 222 S N 3.013 118.767 115.700 0.091 0.000 2.517 222 S HA 0.088 4.558 4.470 -0.000 0.000 0.214 222 S C 0.410 175.049 174.600 0.065 0.000 0.991 222 S CA 0.063 58.304 58.200 0.068 0.000 0.906 222 S CB -0.387 62.852 63.200 0.066 0.000 0.789 222 S HN 0.550 nan 8.310 nan 0.000 0.513 223 K N 0.103 120.548 120.400 0.076 0.000 2.587 223 K HA 0.476 4.795 4.320 -0.000 0.000 0.276 223 K C -3.558 173.079 176.600 0.061 0.000 0.956 223 K CA -1.829 54.499 56.287 0.068 0.000 0.857 223 K CB 0.360 32.909 32.500 0.082 0.000 1.431 223 K HN -0.166 nan 8.250 nan 0.000 0.420 224 P HA -0.061 nan 4.420 nan 0.000 0.267 224 P C 0.002 177.254 177.300 -0.079 0.000 1.200 224 P CA 0.015 63.111 63.100 -0.007 0.000 0.772 224 P CB 0.669 32.369 31.700 0.001 0.000 0.855 225 S N 2.226 117.720 115.700 -0.343 0.000 2.580 225 S HA 0.231 4.701 4.470 -0.000 0.000 0.261 225 S C -0.295 174.082 174.600 -0.372 0.000 1.366 225 S CA 0.112 57.851 58.200 -0.768 0.000 0.996 225 S CB -0.427 61.806 63.200 -1.612 0.000 0.902 225 S HN 0.579 nan 8.310 nan 0.000 0.566 226 Y N -3.425 116.604 120.300 -0.451 0.000 2.436 226 Y HA 0.614 5.164 4.550 -0.000 0.000 0.327 226 Y C -1.480 174.274 175.900 -0.244 0.000 1.138 226 Y CA -1.742 56.212 58.100 -0.244 0.000 1.042 226 Y CB -0.221 38.163 38.460 -0.127 0.000 1.302 226 Y HN 0.593 nan 8.280 nan 0.000 0.439 227 Y N 2.832 123.165 120.300 0.054 0.000 2.326 227 Y HA 0.305 4.855 4.550 -0.000 0.000 0.333 227 Y C 1.335 177.298 175.900 0.104 0.000 1.240 227 Y CA -0.409 57.704 58.100 0.022 0.000 1.365 227 Y CB 1.092 39.552 38.460 -0.000 0.000 1.289 227 Y HN 0.779 nan 8.280 nan 0.000 0.548 228 L N 0.773 122.139 121.223 0.238 0.000 2.478 228 L HA -0.023 4.317 4.340 -0.000 0.000 0.223 228 L C 0.172 177.108 176.870 0.110 0.000 1.140 228 L CA 0.974 55.912 54.840 0.163 0.000 0.842 228 L CB 0.061 42.183 42.059 0.105 0.000 0.953 228 L HN 0.591 nan 8.230 nan 0.000 0.452 229 D N -0.933 119.534 120.400 0.111 0.000 2.412 229 D HA 0.195 4.834 4.640 -0.000 0.000 0.276 229 D C -1.838 174.487 176.300 0.041 0.000 1.196 229 D CA -1.904 52.127 54.000 0.051 0.000 0.905 229 D CB 1.328 42.141 40.800 0.022 0.000 1.081 229 D HN -0.167 nan 8.370 nan 0.000 0.502 230 P HA -0.138 nan 4.420 nan 0.000 0.216 230 P C 0.862 178.155 177.300 -0.011 0.000 1.150 230 P CA 1.162 64.293 63.100 0.051 0.000 0.843 230 P CB 0.655 32.383 31.700 0.046 0.000 0.787 231 E N -0.486 119.704 120.200 -0.017 0.000 2.046 231 E HA -0.051 4.298 4.350 -0.000 0.000 0.190 231 E C 2.181 178.750 176.600 -0.052 0.000 0.982 231 E CA 1.324 57.706 56.400 -0.030 0.000 0.800 231 E CB -1.199 28.489 29.700 -0.019 0.000 0.756 231 E HN 0.098 nan 8.360 nan 0.000 0.449 232 A N 0.751 123.538 122.820 -0.054 0.000 2.019 232 A HA -0.067 4.252 4.320 -0.000 0.000 0.219 232 A C 2.246 179.753 177.584 -0.128 0.000 1.164 232 A CA 1.772 53.768 52.037 -0.069 0.000 0.644 232 A CB -0.580 18.390 19.000 -0.050 0.000 0.805 232 A HN 0.268 nan 8.150 nan 0.000 0.449 233 A N -0.812 121.891 122.820 -0.196 0.000 1.935 233 A HA 0.465 4.784 4.320 -0.000 0.000 0.214 233 A C 2.040 179.447 177.584 -0.294 0.000 1.178 233 A CA 1.225 53.024 52.037 -0.396 0.000 0.640 233 A CB -0.446 18.094 19.000 -0.767 0.000 0.825 233 A HN 1.019 nan 8.150 nan 0.000 0.447 234 A N -0.753 121.968 122.820 -0.164 0.000 2.415 234 A HA 0.690 5.010 4.320 -0.000 0.000 0.248 234 A C 1.031 178.577 177.584 -0.063 0.000 1.299 234 A CA 0.547 52.529 52.037 -0.092 0.000 0.899 234 A CB -0.804 18.169 19.000 -0.045 0.000 0.997 234 A HN 0.737 nan 8.150 nan 0.000 0.506 235 A N 0.000 122.778 122.820 -0.070 0.000 2.254 235 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 235 A CA 0.000 52.009 52.037 -0.046 0.000 0.836 235 A CB 0.000 18.974 19.000 -0.043 0.000 0.831 235 A HN 0.000 nan 8.150 nan 0.000 0.486