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 2xi5_1_B DATA FIRST_RESID 0 DATA SEQUENCE GMDYQEYQQF LARINTARDA CVAKDIDVDL LMARHDYFGR ELCKSLNIEY DATA SEQUENCE RNDVPFIDII LDIRPEVDPL TIDAPHITPD NYLYINNVLY IIDYKVSVSN DATA SEQUENCE ESSVITYDKY YELTRDISDR LSIPIEIVII RIDPVSRDLH INSDRFKELY DATA SEQUENCE PTIVVDINFN QFFDLKQLLY EKFGDDEEFL LKVA 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 0 G C 0.000 174.745 174.900 -0.258 0.000 0.946 0 G CA 0.000 45.065 45.100 -0.058 0.000 0.502 1 M N 1.143 120.445 119.600 -0.497 0.000 2.252 1 M HA 0.194 4.675 4.480 0.001 0.000 0.348 1 M C 0.137 176.383 176.300 -0.091 0.000 1.334 1 M CA -0.063 55.019 55.300 -0.364 0.000 1.071 1 M CB 0.038 32.382 32.600 -0.426 0.000 1.763 1 M HN 0.557 nan 8.290 nan 0.000 0.452 2 D N 3.020 123.425 120.400 0.009 0.000 2.629 2 D HA -0.165 4.475 4.640 0.001 0.000 0.228 2 D C 0.387 176.748 176.300 0.101 0.000 1.127 2 D CA 0.814 54.858 54.000 0.073 0.000 0.855 2 D CB 0.423 41.273 40.800 0.084 0.000 1.180 2 D HN 0.565 nan 8.370 nan 0.000 0.484 3 Y N 2.426 122.731 120.300 0.009 0.000 2.242 3 Y HA -0.172 4.378 4.550 0.001 0.000 0.291 3 Y C 2.040 177.980 175.900 0.066 0.000 1.137 3 Y CA 1.458 59.570 58.100 0.021 0.000 1.181 3 Y CB 0.011 38.462 38.460 -0.015 0.000 0.989 3 Y HN 0.556 nan 8.280 nan 0.000 0.527 4 Q N 0.268 120.070 119.800 0.003 0.000 2.096 4 Q HA -0.267 4.073 4.340 0.001 0.000 0.204 4 Q C 2.292 178.216 176.000 -0.126 0.000 0.982 4 Q CA 2.019 57.767 55.803 -0.091 0.000 0.850 4 Q CB -0.161 28.591 28.738 0.025 0.000 0.901 4 Q HN 0.665 nan 8.270 nan 0.000 0.422 5 E N -0.787 119.384 120.200 -0.048 0.000 2.106 5 E HA -0.218 4.132 4.350 0.001 0.000 0.192 5 E C 1.724 178.323 176.600 -0.001 0.000 0.984 5 E CA 0.848 57.218 56.400 -0.051 0.000 0.806 5 E CB -0.122 29.614 29.700 0.060 0.000 0.750 5 E HN 0.396 nan 8.360 nan 0.000 0.458 6 Y N 1.204 121.450 120.300 -0.090 0.000 2.165 6 Y HA -0.262 4.288 4.550 0.000 0.000 0.286 6 Y C 2.328 178.166 175.900 -0.104 0.000 1.155 6 Y CA 1.791 59.848 58.100 -0.072 0.000 1.164 6 Y CB 0.119 38.486 38.460 -0.155 0.000 0.978 6 Y HN 0.061 nan 8.280 nan 0.000 0.513 7 Q N -0.377 119.355 119.800 -0.114 0.000 2.123 7 Q HA -0.195 4.146 4.340 0.001 0.000 0.199 7 Q C 2.197 178.098 176.000 -0.165 0.000 0.966 7 Q CA 1.375 57.071 55.803 -0.178 0.000 0.845 7 Q CB -0.415 28.112 28.738 -0.351 0.000 0.907 7 Q HN 0.466 nan 8.270 nan 0.000 0.439 8 Q N 0.122 119.801 119.800 -0.202 0.000 2.084 8 Q HA -0.103 4.237 4.340 0.001 0.000 0.202 8 Q C 1.728 177.578 176.000 -0.249 0.000 0.978 8 Q CA 1.358 57.020 55.803 -0.236 0.000 0.844 8 Q CB -0.351 28.207 28.738 -0.299 0.000 0.898 8 Q HN 0.247 nan 8.270 nan 0.000 0.426 9 F N -0.465 119.385 119.950 -0.166 0.000 2.102 9 F HA -0.159 4.368 4.527 0.001 0.000 0.298 9 F C 1.983 177.667 175.800 -0.194 0.000 1.105 9 F CA 0.959 58.851 58.000 -0.180 0.000 1.239 9 F CB -0.839 38.019 39.000 -0.236 0.000 0.991 9 F HN 0.167 nan 8.300 nan 0.000 0.474 10 L N 0.160 121.331 121.223 -0.087 0.000 2.079 10 L HA -0.146 4.195 4.340 0.001 0.000 0.210 10 L C 2.376 179.223 176.870 -0.039 0.000 1.081 10 L CA 1.905 56.686 54.840 -0.099 0.000 0.752 10 L CB -1.152 40.833 42.059 -0.124 0.000 0.896 10 L HN 0.083 nan 8.230 nan 0.000 0.433 11 A N -0.793 121.998 122.820 -0.048 0.000 1.898 11 A HA -0.188 4.132 4.320 0.001 0.000 0.216 11 A C 2.408 179.983 177.584 -0.016 0.000 1.181 11 A CA 1.539 53.556 52.037 -0.033 0.000 0.620 11 A CB -0.466 18.506 19.000 -0.047 0.000 0.819 11 A HN 0.453 nan 8.150 nan 0.000 0.442 12 R N -0.512 119.979 120.500 -0.014 0.000 2.081 12 R HA -0.053 4.288 4.340 0.001 0.000 0.235 12 R C 1.976 178.298 176.300 0.037 0.000 1.131 12 R CA 1.622 57.728 56.100 0.009 0.000 0.960 12 R CB -0.484 29.830 30.300 0.023 0.000 0.856 12 R HN 0.573 nan 8.270 nan 0.000 0.436 13 I N 1.161 121.760 120.570 0.047 0.000 2.179 13 I HA -0.293 3.877 4.170 0.001 0.000 0.242 13 I C 1.713 177.866 176.117 0.061 0.000 1.088 13 I CA 1.152 62.490 61.300 0.065 0.000 1.357 13 I CB -0.364 37.661 38.000 0.043 0.000 1.051 13 I HN 0.169 nan 8.210 nan 0.000 0.409 14 N N 0.436 119.151 118.700 0.024 0.000 2.120 14 N HA -0.153 4.587 4.740 0.001 0.000 0.188 14 N C 1.865 177.383 175.510 0.013 0.000 1.024 14 N CA 2.112 55.167 53.050 0.009 0.000 0.852 14 N CB -0.649 37.838 38.487 -0.001 0.000 1.003 14 N HN 0.468 nan 8.380 nan 0.000 0.424 15 T N -2.487 112.079 114.554 0.020 0.000 3.100 15 T HA 0.404 4.754 4.350 0.001 0.000 0.253 15 T C 0.729 175.456 174.700 0.043 0.000 1.118 15 T CA -0.169 61.943 62.100 0.020 0.000 1.058 15 T CB -0.059 68.814 68.868 0.009 0.000 0.953 15 T HN 0.177 nan 8.240 nan 0.000 0.515 16 A N 1.562 124.431 122.820 0.082 0.000 2.425 16 A HA 0.597 4.917 4.320 0.001 0.000 0.249 16 A C 0.994 178.721 177.584 0.238 0.000 1.084 16 A CA -0.675 51.447 52.037 0.142 0.000 0.781 16 A CB 0.273 19.360 19.000 0.144 0.000 1.019 16 A HN 0.587 nan 8.150 nan 0.000 0.490 17 R N 0.570 121.199 120.500 0.215 0.000 2.544 17 R HA 0.195 4.536 4.340 0.001 0.000 0.303 17 R C -0.916 175.553 176.300 0.282 0.000 0.939 17 R CA -0.178 56.045 56.100 0.206 0.000 1.102 17 R CB 0.749 31.096 30.300 0.077 0.000 1.440 17 R HN 0.685 nan 8.270 nan 0.000 0.532 18 D N 0.208 120.729 120.400 0.202 0.000 2.350 18 D HA 0.285 4.925 4.640 0.001 0.000 0.245 18 D C 0.468 176.728 176.300 -0.068 0.000 1.036 18 D CA -0.251 53.815 54.000 0.111 0.000 0.848 18 D CB 2.068 42.893 40.800 0.041 0.000 1.307 18 D HN -0.027 nan 8.370 nan 0.000 0.469 19 A N 1.226 124.043 122.820 -0.006 0.000 1.903 19 A HA -0.258 4.063 4.320 0.001 0.000 0.219 19 A C 2.261 179.791 177.584 -0.090 0.000 1.191 19 A CA 2.268 54.268 52.037 -0.061 0.000 0.638 19 A CB -1.086 17.978 19.000 0.106 0.000 0.823 19 A HN 0.825 nan 8.150 nan 0.000 0.451 20 C N -2.056 117.215 119.300 -0.048 0.000 2.435 20 C HA 0.086 4.547 4.460 0.001 0.000 0.279 20 C C 2.357 177.306 174.990 -0.068 0.000 1.321 20 C CA 0.727 59.723 59.018 -0.036 0.000 1.752 20 C CB -1.565 26.165 27.740 -0.016 0.000 1.959 20 C HN 0.311 nan 8.230 nan 0.000 0.500 21 V N 2.164 122.013 119.914 -0.109 0.000 2.453 21 V HA -0.065 4.055 4.120 0.001 0.000 0.247 21 V C 3.209 179.181 176.094 -0.203 0.000 1.048 21 V CA 2.077 64.309 62.300 -0.114 0.000 1.049 21 V CB -1.372 30.402 31.823 -0.082 0.000 0.672 21 V HN 0.676 nan 8.190 nan 0.000 0.457 22 A N 0.106 122.651 122.820 -0.457 0.000 1.902 22 A HA -0.260 4.061 4.320 0.001 0.000 0.217 22 A C 2.234 179.715 177.584 -0.172 0.000 1.181 22 A CA 2.285 53.904 52.037 -0.696 0.000 0.623 22 A CB -0.455 17.371 19.000 -1.957 0.000 0.818 22 A HN 0.446 nan 8.150 nan 0.000 0.443 23 K N 0.043 120.472 120.400 0.048 0.000 2.097 23 K HA -0.115 4.206 4.320 0.001 0.000 0.205 23 K C 1.489 178.115 176.600 0.043 0.000 1.050 23 K CA 1.710 58.075 56.287 0.129 0.000 0.938 23 K CB -0.449 32.071 32.500 0.035 0.000 0.718 23 K HN 0.480 nan 8.250 nan 0.000 0.442 24 D N -0.354 120.050 120.400 0.006 0.000 2.117 24 D HA -0.093 4.548 4.640 0.001 0.000 0.197 24 D C 1.635 177.964 176.300 0.048 0.000 0.987 24 D CA 1.292 55.303 54.000 0.018 0.000 0.829 24 D CB 0.077 40.881 40.800 0.006 0.000 0.961 24 D HN 0.188 nan 8.370 nan 0.000 0.460 25 I N 0.327 120.920 120.570 0.038 0.000 2.179 25 I HA -0.242 3.928 4.170 0.001 0.000 0.242 25 I C 2.059 178.217 176.117 0.068 0.000 1.088 25 I CA 0.984 62.339 61.300 0.091 0.000 1.357 25 I CB -0.231 37.799 38.000 0.050 0.000 1.051 25 I HN 0.042 nan 8.210 nan 0.000 0.409 26 D N 0.744 121.180 120.400 0.061 0.000 2.116 26 D HA -0.159 4.481 4.640 0.001 0.000 0.193 26 D C 2.204 178.523 176.300 0.031 0.000 0.998 26 D CA 1.385 55.430 54.000 0.075 0.000 0.836 26 D CB -0.020 40.869 40.800 0.148 0.000 0.951 26 D HN 0.098 nan 8.370 nan 0.000 0.449 27 V N 0.869 120.804 119.914 0.036 0.000 2.358 27 V HA -0.185 3.936 4.120 0.001 0.000 0.246 27 V C 1.983 178.101 176.094 0.039 0.000 1.047 27 V CA 1.800 64.111 62.300 0.019 0.000 1.035 27 V CB -0.478 31.354 31.823 0.016 0.000 0.658 27 V HN 0.118 nan 8.190 nan 0.000 0.452 28 D N 0.185 120.642 120.400 0.094 0.000 2.149 28 D HA -0.135 4.505 4.640 0.001 0.000 0.198 28 D C 2.139 178.536 176.300 0.161 0.000 0.990 28 D CA 1.127 55.240 54.000 0.188 0.000 0.839 28 D CB -0.255 40.736 40.800 0.318 0.000 0.948 28 D HN 0.330 nan 8.370 nan 0.000 0.460 29 L N 0.156 121.351 121.223 -0.047 0.000 2.012 29 L HA -0.173 4.167 4.340 0.001 0.000 0.210 29 L C 2.528 179.320 176.870 -0.130 0.000 1.073 29 L CA 0.770 55.460 54.840 -0.249 0.000 0.748 29 L CB -0.373 41.519 42.059 -0.278 0.000 0.891 29 L HN 0.061 nan 8.230 nan 0.000 0.431 30 L N -1.201 119.953 121.223 -0.115 0.000 2.042 30 L HA -0.277 4.064 4.340 0.001 0.000 0.210 30 L C 2.624 179.440 176.870 -0.090 0.000 1.076 30 L CA 1.485 56.235 54.840 -0.150 0.000 0.749 30 L CB -0.426 41.567 42.059 -0.110 0.000 0.893 30 L HN 0.311 nan 8.230 nan 0.000 0.432 31 M N -0.827 118.773 119.600 -0.001 0.000 2.175 31 M HA -0.149 4.331 4.480 0.001 0.000 0.264 31 M C 2.503 178.898 176.300 0.159 0.000 1.063 31 M CA 1.726 57.066 55.300 0.066 0.000 1.119 31 M CB -0.404 32.243 32.600 0.077 0.000 1.377 31 M HN 0.317 nan 8.290 nan 0.000 0.415 32 A N 0.151 123.080 122.820 0.181 0.000 1.933 32 A HA -0.185 4.135 4.320 0.001 0.000 0.218 32 A C 2.141 179.778 177.584 0.090 0.000 1.175 32 A CA 1.718 53.929 52.037 0.291 0.000 0.628 32 A CB -0.679 18.663 19.000 0.571 0.000 0.814 32 A HN 0.455 nan 8.150 nan 0.000 0.444 33 R N -1.231 119.031 120.500 -0.397 0.000 2.075 33 R HA -0.186 4.154 4.340 0.001 0.000 0.232 33 R C 2.302 178.479 176.300 -0.205 0.000 1.126 33 R CA 1.582 57.146 56.100 -0.895 0.000 0.963 33 R CB -0.530 29.047 30.300 -1.205 0.000 0.858 33 R HN 0.788 nan 8.270 nan 0.000 0.435 34 H N 0.538 119.524 119.070 -0.139 0.000 2.319 34 H HA -0.141 4.416 4.556 0.000 0.000 0.299 34 H C 0.957 176.417 175.328 0.220 0.000 1.092 34 H CA 2.137 58.235 56.048 0.083 0.000 1.302 34 H CB 0.027 29.845 29.762 0.094 0.000 1.373 34 H HN 0.273 nan 8.280 nan 0.000 0.497 35 D N -0.179 120.415 120.400 0.323 0.000 2.144 35 D HA -0.140 4.500 4.640 0.001 0.000 0.200 35 D C 2.058 178.447 176.300 0.149 0.000 0.978 35 D CA 0.819 54.992 54.000 0.289 0.000 0.833 35 D CB -0.730 40.286 40.800 0.360 0.000 0.961 35 D HN 0.457 nan 8.370 nan 0.000 0.470 36 Y N 0.822 121.189 120.300 0.112 0.000 2.181 36 Y HA -0.216 4.335 4.550 0.001 0.000 0.288 36 Y C 2.043 178.009 175.900 0.110 0.000 1.146 36 Y CA 1.012 59.191 58.100 0.133 0.000 1.164 36 Y CB -0.677 37.980 38.460 0.328 0.000 0.982 36 Y HN -0.083 nan 8.280 nan 0.000 0.515 37 F N 0.888 120.744 119.950 -0.156 0.000 2.069 37 F HA -0.047 4.481 4.527 0.000 0.000 0.298 37 F C 2.415 177.957 175.800 -0.431 0.000 1.113 37 F CA 1.894 59.732 58.000 -0.271 0.000 1.214 37 F CB -1.107 37.849 39.000 -0.072 0.000 0.978 37 F HN 0.079 nan 8.300 nan 0.000 0.474 38 G N 0.545 108.895 108.800 -0.750 0.000 2.513 38 G HA2 -0.320 3.640 3.960 0.001 0.000 0.219 38 G HA3 -0.320 3.640 3.960 0.001 0.000 0.219 38 G C 1.906 176.381 174.900 -0.708 0.000 1.160 38 G CA 1.089 45.437 45.100 -1.252 0.000 0.767 38 G HN 0.387 nan 8.290 nan 0.000 0.571 39 R N 0.064 120.248 120.500 -0.526 0.000 2.083 39 R HA -0.048 4.292 4.340 0.001 0.000 0.237 39 R C 2.550 178.631 176.300 -0.365 0.000 1.137 39 R CA 1.354 57.140 56.100 -0.522 0.000 0.951 39 R CB -0.240 29.754 30.300 -0.511 0.000 0.851 39 R HN 0.315 nan 8.270 nan 0.000 0.434 40 E N 0.826 120.777 120.200 -0.414 0.000 2.107 40 E HA -0.159 4.191 4.350 0.001 0.000 0.191 40 E C 2.044 178.447 176.600 -0.329 0.000 0.982 40 E CA 0.683 56.881 56.400 -0.337 0.000 0.809 40 E CB -0.269 29.196 29.700 -0.392 0.000 0.756 40 E HN 0.153 nan 8.360 nan 0.000 0.459 41 L N 0.877 121.785 121.223 -0.525 0.000 2.046 41 L HA -0.155 4.185 4.340 0.001 0.000 0.208 41 L C 2.320 178.996 176.870 -0.324 0.000 1.077 41 L CA 1.648 56.179 54.840 -0.514 0.000 0.747 41 L CB -0.669 40.813 42.059 -0.961 0.000 0.896 41 L HN 0.073 nan 8.230 nan 0.000 0.432 42 C N -0.287 118.835 119.300 -0.297 0.000 2.425 42 C HA -0.136 4.324 4.460 0.001 0.000 0.277 42 C C 2.670 177.619 174.990 -0.068 0.000 1.280 42 C CA 0.908 59.856 59.018 -0.115 0.000 1.744 42 C CB -0.887 26.858 27.740 0.009 0.000 1.989 42 C HN 0.530 nan 8.230 nan 0.000 0.491 43 K N 0.798 121.143 120.400 -0.091 0.000 2.032 43 K HA -0.145 4.175 4.320 0.001 0.000 0.209 43 K C 2.136 178.706 176.600 -0.049 0.000 1.048 43 K CA 1.818 58.070 56.287 -0.058 0.000 0.927 43 K CB -0.325 32.134 32.500 -0.069 0.000 0.712 43 K HN 0.384 nan 8.250 nan 0.000 0.441 44 S N 1.206 116.857 115.700 -0.083 0.000 2.423 44 S HA -0.029 4.441 4.470 0.001 0.000 0.231 44 S C 1.700 176.271 174.600 -0.048 0.000 1.014 44 S CA 0.885 59.047 58.200 -0.064 0.000 0.965 44 S CB -0.059 63.088 63.200 -0.088 0.000 0.785 44 S HN 0.212 nan 8.310 nan 0.000 0.495 45 L N 1.099 122.278 121.223 -0.073 0.000 2.567 45 L HA 0.213 4.553 4.340 0.001 0.000 0.225 45 L C 0.111 177.074 176.870 0.154 0.000 1.119 45 L CA -0.040 54.771 54.840 -0.049 0.000 0.871 45 L CB -0.515 41.458 42.059 -0.144 0.000 1.036 45 L HN 0.273 nan 8.230 nan 0.000 0.459 46 N N 1.959 120.705 118.700 0.077 0.000 2.714 46 N HA -0.182 4.558 4.740 0.001 0.000 0.253 46 N C -0.446 175.106 175.510 0.069 0.000 1.024 46 N CA 0.838 53.928 53.050 0.067 0.000 0.726 46 N CB -1.007 37.523 38.487 0.071 0.000 0.908 46 N HN 0.491 nan 8.380 nan 0.000 0.542 47 I N -3.196 117.407 120.570 0.055 0.000 2.892 47 I HA 0.441 4.612 4.170 0.001 0.000 0.306 47 I C 0.371 176.509 176.117 0.035 0.000 1.078 47 I CA -1.037 60.285 61.300 0.037 0.000 1.032 47 I CB 2.036 40.060 38.000 0.040 0.000 1.229 47 I HN -0.112 nan 8.210 nan 0.000 0.435 48 E N 2.802 123.012 120.200 0.016 0.000 2.417 48 E HA -0.056 4.295 4.350 0.001 0.000 0.261 48 E C -1.305 175.342 176.600 0.078 0.000 1.000 48 E CA -0.210 56.215 56.400 0.042 0.000 0.919 48 E CB 0.501 30.207 29.700 0.010 0.000 0.955 48 E HN 0.569 nan 8.360 nan 0.000 0.455 49 Y N 5.337 125.644 120.300 0.012 0.000 2.650 49 Y HA 0.038 4.589 4.550 0.000 0.000 0.331 49 Y C -0.396 175.546 175.900 0.071 0.000 1.165 49 Y CA 0.543 58.667 58.100 0.040 0.000 1.473 49 Y CB 0.263 38.738 38.460 0.024 0.000 1.224 49 Y HN 0.443 nan 8.280 nan 0.000 0.533 50 R N 4.263 124.478 120.500 -0.475 0.000 2.837 50 R HA 0.458 4.798 4.340 0.001 0.000 0.271 50 R C -1.403 174.541 176.300 -0.595 0.000 0.993 50 R CA -1.341 54.505 56.100 -0.423 0.000 0.931 50 R CB 1.799 32.022 30.300 -0.129 0.000 1.206 50 R HN 0.634 nan 8.270 nan 0.000 0.474 51 N N 0.009 118.502 118.700 -0.345 0.000 2.277 51 N HA 0.151 4.892 4.740 0.001 0.000 0.286 51 N C -1.657 173.826 175.510 -0.045 0.000 1.140 51 N CA -0.332 52.633 53.050 -0.142 0.000 0.799 51 N CB 1.322 39.792 38.487 -0.029 0.000 1.596 51 N HN 0.561 nan 8.380 nan 0.000 0.473 52 D N 0.748 121.143 120.400 -0.008 0.000 2.803 52 D HA -0.127 4.514 4.640 0.001 0.000 0.233 52 D C -0.765 175.541 176.300 0.010 0.000 1.182 52 D CA 0.633 54.642 54.000 0.015 0.000 0.726 52 D CB -0.873 39.945 40.800 0.030 0.000 0.987 52 D HN 0.193 nan 8.370 nan 0.000 0.412 53 V N 0.621 120.541 119.914 0.010 0.000 2.488 53 V HA 0.227 4.347 4.120 0.001 0.000 0.277 53 V C -1.688 174.398 176.094 -0.013 0.000 1.046 53 V CA -1.241 61.066 62.300 0.011 0.000 0.986 53 V CB 1.070 32.925 31.823 0.054 0.000 0.989 53 V HN 0.012 nan 8.190 nan 0.000 0.475 54 P HA 0.125 nan 4.420 nan 0.000 0.271 54 P C 0.470 177.746 177.300 -0.041 0.000 1.216 54 P CA -0.174 62.922 63.100 -0.005 0.000 0.771 54 P CB 0.445 32.141 31.700 -0.007 0.000 0.864 55 F N 3.688 123.555 119.950 -0.138 0.000 2.202 55 F HA -0.199 4.328 4.527 0.001 0.000 0.301 55 F C 1.861 177.553 175.800 -0.181 0.000 1.082 55 F CA 1.384 59.271 58.000 -0.190 0.000 1.313 55 F CB -0.344 38.545 39.000 -0.185 0.000 1.024 55 F HN 0.209 nan 8.300 nan 0.000 0.495 56 I N 0.388 120.945 120.570 -0.022 0.000 2.315 56 I HA -0.265 3.905 4.170 0.001 0.000 0.248 56 I C 1.839 177.851 176.117 -0.175 0.000 1.117 56 I CA 1.680 62.934 61.300 -0.076 0.000 1.404 56 I CB -0.690 37.308 38.000 -0.005 0.000 1.071 56 I HN -0.009 nan 8.210 nan 0.000 0.419 57 D N 0.478 120.776 120.400 -0.170 0.000 2.144 57 D HA -0.155 4.486 4.640 0.001 0.000 0.199 57 D C 2.306 178.424 176.300 -0.304 0.000 0.984 57 D CA 1.565 55.460 54.000 -0.175 0.000 0.834 57 D CB -0.226 40.510 40.800 -0.107 0.000 0.955 57 D HN 0.415 nan 8.370 nan 0.000 0.465 58 I N 0.396 120.647 120.570 -0.531 0.000 2.179 58 I HA -0.237 3.933 4.170 0.001 0.000 0.242 58 I C 2.289 178.017 176.117 -0.649 0.000 1.088 58 I CA 0.829 61.615 61.300 -0.857 0.000 1.357 58 I CB -0.181 37.054 38.000 -1.276 0.000 1.051 58 I HN -0.030 nan 8.210 nan 0.000 0.409 59 I N 0.399 120.617 120.570 -0.587 0.000 2.252 59 I HA -0.284 3.886 4.170 0.001 0.000 0.245 59 I C 2.435 178.386 176.117 -0.277 0.000 1.102 59 I CA 1.387 62.437 61.300 -0.417 0.000 1.385 59 I CB -0.219 37.607 38.000 -0.290 0.000 1.064 59 I HN 0.181 nan 8.210 nan 0.000 0.414 60 L N 0.257 121.349 121.223 -0.218 0.000 2.131 60 L HA -0.241 4.099 4.340 0.001 0.000 0.210 60 L C 2.136 178.931 176.870 -0.125 0.000 1.092 60 L CA 1.243 55.998 54.840 -0.141 0.000 0.759 60 L CB -0.487 41.511 42.059 -0.101 0.000 0.903 60 L HN 0.291 nan 8.230 nan 0.000 0.435 61 D N 0.402 120.713 120.400 -0.148 0.000 2.123 61 D HA -0.174 4.466 4.640 0.001 0.000 0.200 61 D C 2.063 178.304 176.300 -0.098 0.000 0.976 61 D CA 1.286 55.242 54.000 -0.073 0.000 0.831 61 D CB 0.079 40.880 40.800 0.002 0.000 0.974 61 D HN 0.458 nan 8.370 nan 0.000 0.469 62 I N -3.402 117.024 120.570 -0.239 0.000 3.030 62 I HA 0.203 4.374 4.170 0.001 0.000 0.270 62 I C 0.178 176.126 176.117 -0.282 0.000 1.211 62 I CA 0.470 61.536 61.300 -0.389 0.000 1.479 62 I CB 0.223 37.673 38.000 -0.916 0.000 1.105 62 I HN -0.222 nan 8.210 nan 0.000 0.447 63 R N 1.649 122.026 120.500 -0.204 0.000 2.639 63 R HA 0.313 4.653 4.340 0.001 0.000 0.273 63 R C -2.223 174.025 176.300 -0.087 0.000 1.732 63 R CA -1.462 54.564 56.100 -0.124 0.000 1.586 63 R CB 0.785 31.007 30.300 -0.130 0.000 1.263 63 R HN 0.106 nan 8.270 nan 0.000 0.615 64 P HA -0.134 nan 4.420 nan 0.000 0.231 64 P C 1.033 178.312 177.300 -0.035 0.000 1.158 64 P CA 0.896 63.969 63.100 -0.044 0.000 0.763 64 P CB 0.388 32.074 31.700 -0.024 0.000 0.805 65 E N -0.348 119.833 120.200 -0.032 0.000 2.385 65 E HA 0.004 4.355 4.350 0.001 0.000 0.194 65 E C 0.484 177.067 176.600 -0.029 0.000 1.013 65 E CA 0.171 56.556 56.400 -0.025 0.000 0.866 65 E CB -0.833 28.857 29.700 -0.017 0.000 0.832 65 E HN -0.014 nan 8.360 nan 0.000 0.500 66 V N 3.075 122.965 119.914 -0.040 0.000 2.814 66 V HA -0.106 4.015 4.120 0.001 0.000 0.307 66 V C 0.333 176.407 176.094 -0.033 0.000 1.089 66 V CA 0.721 62.998 62.300 -0.039 0.000 1.212 66 V CB 0.500 32.289 31.823 -0.056 0.000 0.912 66 V HN 0.204 nan 8.190 nan 0.000 0.497 67 D N 7.131 127.516 120.400 -0.026 0.000 2.347 67 D HA 0.246 4.886 4.640 0.001 0.000 0.235 67 D C -1.229 175.058 176.300 -0.021 0.000 1.149 67 D CA -2.196 51.791 54.000 -0.021 0.000 0.850 67 D CB 1.730 42.520 40.800 -0.016 0.000 1.061 67 D HN 0.255 nan 8.370 nan 0.000 0.487 68 P HA -0.072 nan 4.420 nan 0.000 0.226 68 P C 1.528 178.819 177.300 -0.014 0.000 1.153 68 P CA 0.545 63.632 63.100 -0.022 0.000 0.777 68 P CB 0.420 32.104 31.700 -0.026 0.000 0.794 69 L N -0.286 120.930 121.223 -0.013 0.000 2.240 69 L HA -0.023 4.317 4.340 0.001 0.000 0.211 69 L C 2.278 179.143 176.870 -0.007 0.000 1.106 69 L CA 1.942 56.775 54.840 -0.010 0.000 0.793 69 L CB -1.132 40.920 42.059 -0.011 0.000 0.927 69 L HN 0.147 nan 8.230 nan 0.000 0.446 70 T N -3.955 110.595 114.554 -0.008 0.000 2.959 70 T HA 0.208 4.559 4.350 0.001 0.000 0.254 70 T C 0.675 175.373 174.700 -0.005 0.000 1.003 70 T CA -0.299 61.797 62.100 -0.006 0.000 0.950 70 T CB 0.146 69.009 68.868 -0.008 0.000 1.090 70 T HN 0.052 nan 8.240 nan 0.000 0.503 71 I N 2.952 123.519 120.570 -0.005 0.000 2.648 71 I HA 0.154 4.324 4.170 0.001 0.000 0.284 71 I C -0.466 175.653 176.117 0.004 0.000 1.153 71 I CA -0.068 61.229 61.300 -0.005 0.000 1.426 71 I CB 0.584 38.579 38.000 -0.008 0.000 1.381 71 I HN 0.070 nan 8.210 nan 0.000 0.571 72 D N 7.615 128.013 120.400 -0.003 0.000 2.393 72 D HA 0.503 5.144 4.640 0.001 0.000 0.232 72 D C -0.802 175.488 176.300 -0.016 0.000 1.192 72 D CA 0.093 54.090 54.000 -0.006 0.000 0.882 72 D CB 0.736 41.526 40.800 -0.017 0.000 1.038 72 D HN 0.611 nan 8.370 nan 0.000 0.499 73 A N 4.464 127.279 122.820 -0.007 0.000 2.539 73 A HA 0.713 5.033 4.320 0.001 0.000 0.296 73 A C -2.665 174.856 177.584 -0.104 0.000 1.073 73 A CA -1.151 50.874 52.037 -0.021 0.000 0.700 73 A CB 1.641 20.693 19.000 0.085 0.000 1.296 73 A HN 0.413 nan 8.150 nan 0.000 0.405 74 P HA 0.348 nan 4.420 nan 0.000 0.274 74 P C -1.127 175.969 177.300 -0.341 0.000 1.237 74 P CA 0.095 62.901 63.100 -0.490 0.000 0.793 74 P CB 0.242 31.564 31.700 -0.630 0.000 0.977 75 H N 1.298 120.277 119.070 -0.152 0.000 2.700 75 H HA 0.584 5.141 4.556 0.001 0.000 0.269 75 H C 0.268 175.529 175.328 -0.111 0.000 1.222 75 H CA -0.794 55.201 56.048 -0.089 0.000 1.254 75 H CB -0.346 29.384 29.762 -0.052 0.000 1.413 75 H HN 0.306 nan 8.280 nan 0.000 0.507 76 I N -0.864 119.657 120.570 -0.081 0.000 2.865 76 I HA 0.605 4.775 4.170 0.001 0.000 0.302 76 I C -0.403 175.683 176.117 -0.052 0.000 1.140 76 I CA -1.101 60.124 61.300 -0.126 0.000 1.021 76 I CB 2.852 40.621 38.000 -0.384 0.000 1.233 76 I HN 0.325 nan 8.210 nan 0.000 0.427 77 T N 1.151 115.683 114.554 -0.037 0.000 3.327 77 T HA 0.494 4.844 4.350 0.001 0.000 0.373 77 T C -2.481 172.223 174.700 0.006 0.000 1.589 77 T CA -1.504 60.597 62.100 0.003 0.000 1.497 77 T CB 0.193 69.079 68.868 0.031 0.000 1.032 77 T HN 0.502 nan 8.240 nan 0.000 0.640 78 P HA 0.268 nan 4.420 nan 0.000 0.272 78 P C 0.196 177.495 177.300 -0.002 0.000 1.240 78 P CA -0.213 62.892 63.100 0.009 0.000 0.791 78 P CB 1.051 32.716 31.700 -0.059 0.000 0.978 79 D N -0.489 119.866 120.400 -0.076 0.000 2.117 79 D HA -0.082 4.559 4.640 0.001 0.000 0.197 79 D C 0.870 177.028 176.300 -0.236 0.000 0.987 79 D CA 1.817 55.637 54.000 -0.300 0.000 0.829 79 D CB 0.078 40.321 40.800 -0.928 0.000 0.961 79 D HN 0.365 nan 8.370 nan 0.000 0.460 80 N N -2.017 116.611 118.700 -0.120 0.000 3.308 80 N HA 0.221 4.961 4.740 0.001 0.000 0.276 80 N C -1.738 173.895 175.510 0.205 0.000 1.533 80 N CA -0.563 52.510 53.050 0.038 0.000 0.878 80 N CB 1.377 39.885 38.487 0.035 0.000 1.566 80 N HN 0.000 nan 8.380 nan 0.000 0.546 81 Y N -1.038 119.296 120.300 0.058 0.000 2.656 81 Y HA 0.762 5.312 4.550 0.000 0.000 0.334 81 Y C -2.013 173.999 175.900 0.186 0.000 1.179 81 Y CA -1.141 57.027 58.100 0.113 0.000 1.050 81 Y CB 0.963 39.451 38.460 0.046 0.000 1.308 81 Y HN 0.354 nan 8.280 nan 0.000 0.456 82 L N 2.731 124.179 121.223 0.374 0.000 2.464 82 L HA 0.562 4.902 4.340 0.001 0.000 0.266 82 L C -2.287 174.907 176.870 0.541 0.000 0.965 82 L CA -0.870 54.167 54.840 0.328 0.000 0.833 82 L CB 2.053 44.320 42.059 0.347 0.000 1.296 82 L HN 0.752 nan 8.230 nan 0.000 0.405 83 Y N 6.307 126.781 120.300 0.290 0.000 2.328 83 Y HA 0.777 5.328 4.550 0.001 0.000 0.333 83 Y C -1.303 174.709 175.900 0.186 0.000 0.958 83 Y CA -1.104 57.142 58.100 0.244 0.000 1.167 83 Y CB 1.181 39.758 38.460 0.195 0.000 1.151 83 Y HN 0.642 nan 8.280 nan 0.000 0.470 84 I N 6.193 126.656 120.570 -0.177 0.000 2.685 84 I HA 0.219 4.389 4.170 0.001 0.000 0.289 84 I C -1.049 174.956 176.117 -0.188 0.000 1.292 84 I CA -0.516 60.676 61.300 -0.180 0.000 1.050 84 I CB 1.190 39.190 38.000 0.000 0.000 1.301 84 I HN 0.779 nan 8.210 nan 0.000 0.425 85 N N 5.178 123.734 118.700 -0.239 0.000 2.705 85 N HA -0.250 4.491 4.740 0.001 0.000 0.255 85 N C 0.273 175.684 175.510 -0.164 0.000 1.008 85 N CA 1.444 54.398 53.050 -0.160 0.000 0.742 85 N CB -1.152 37.293 38.487 -0.070 0.000 0.906 85 N HN 0.851 nan 8.380 nan 0.000 0.541 86 N N -1.949 116.552 118.700 -0.333 0.000 2.708 86 N HA -0.206 4.535 4.740 0.001 0.000 0.249 86 N C -1.323 174.193 175.510 0.010 0.000 1.097 86 N CA 1.220 54.183 53.050 -0.146 0.000 0.710 86 N CB -0.652 37.845 38.487 0.017 0.000 1.032 86 N HN 0.310 nan 8.380 nan 0.000 0.551 87 V N 0.791 120.669 119.914 -0.059 0.000 2.540 87 V HA 0.520 4.640 4.120 0.001 0.000 0.302 87 V C 0.030 176.157 176.094 0.055 0.000 1.035 87 V CA -0.970 61.302 62.300 -0.046 0.000 0.873 87 V CB 1.722 33.446 31.823 -0.165 0.000 0.992 87 V HN 0.186 nan 8.190 nan 0.000 0.428 88 L N 6.088 127.357 121.223 0.076 0.000 2.257 88 L HA 0.550 4.890 4.340 0.001 0.000 0.290 88 L C -1.094 175.778 176.870 0.003 0.000 1.044 88 L CA 0.024 54.973 54.840 0.183 0.000 0.810 88 L CB 0.517 42.657 42.059 0.135 0.000 1.193 88 L HN 0.544 nan 8.230 nan 0.000 0.425 89 Y N 5.898 126.379 120.300 0.302 0.000 2.335 89 Y HA 0.494 5.045 4.550 0.000 0.000 0.339 89 Y C 0.036 176.087 175.900 0.252 0.000 0.987 89 Y CA -0.813 57.458 58.100 0.286 0.000 1.140 89 Y CB 1.170 39.867 38.460 0.395 0.000 1.173 89 Y HN 0.325 nan 8.280 nan 0.000 0.486 90 I N 5.732 126.488 120.570 0.309 0.000 2.321 90 I HA 0.325 4.496 4.170 0.001 0.000 0.291 90 I C -0.188 176.051 176.117 0.204 0.000 0.998 90 I CA -0.848 60.595 61.300 0.239 0.000 1.227 90 I CB 0.898 39.002 38.000 0.174 0.000 1.368 90 I HN 0.571 nan 8.210 nan 0.000 0.466 91 I N 5.226 125.888 120.570 0.153 0.000 2.433 91 I HA 0.285 4.455 4.170 0.001 0.000 0.292 91 I C -0.585 175.532 176.117 0.000 0.000 1.001 91 I CA -0.514 60.817 61.300 0.053 0.000 1.119 91 I CB 2.258 40.270 38.000 0.022 0.000 1.289 91 I HN 0.468 nan 8.210 nan 0.000 0.438 92 D N 4.926 125.337 120.400 0.017 0.000 2.505 92 D HA 0.379 5.020 4.640 0.001 0.000 0.249 92 D C -1.329 175.000 176.300 0.048 0.000 1.082 92 D CA -0.321 53.664 54.000 -0.024 0.000 0.839 92 D CB 1.033 41.878 40.800 0.074 0.000 1.317 92 D HN 0.113 nan 8.370 nan 0.000 0.497 93 Y N 2.458 122.834 120.300 0.127 0.000 2.304 93 Y HA 0.481 5.032 4.550 0.000 0.000 0.328 93 Y C 0.559 176.610 175.900 0.252 0.000 1.123 93 Y CA -0.608 57.556 58.100 0.106 0.000 1.218 93 Y CB 0.755 39.101 38.460 -0.191 0.000 1.207 93 Y HN 0.022 nan 8.280 nan 0.000 0.495 94 K N 2.072 122.735 120.400 0.440 0.000 2.426 94 K HA 0.650 4.971 4.320 0.001 0.000 0.251 94 K C -1.578 175.101 176.600 0.131 0.000 0.941 94 K CA -0.954 55.512 56.287 0.298 0.000 0.808 94 K CB 3.044 35.643 32.500 0.166 0.000 1.265 94 K HN 0.401 nan 8.250 nan 0.000 0.432 95 V N 1.372 121.302 119.914 0.028 0.000 2.325 95 V HA 0.460 4.580 4.120 0.001 0.000 0.280 95 V C -0.446 175.561 176.094 -0.145 0.000 1.016 95 V CA -0.505 61.671 62.300 -0.206 0.000 0.818 95 V CB 1.241 32.828 31.823 -0.393 0.000 1.019 95 V HN 0.804 nan 8.190 nan 0.000 0.434 96 S N 2.753 118.394 115.700 -0.098 0.000 2.543 96 S HA 0.386 4.856 4.470 0.001 0.000 0.274 96 S C 0.390 174.983 174.600 -0.012 0.000 1.149 96 S CA 0.095 58.263 58.200 -0.052 0.000 0.866 96 S CB 2.183 65.367 63.200 -0.028 0.000 1.111 96 S HN 1.034 nan 8.310 nan 0.000 0.457 97 V N 1.557 121.471 119.914 0.000 0.000 3.573 97 V HA 0.400 4.520 4.120 0.001 0.000 0.270 97 V C 0.590 176.684 176.094 -0.000 0.000 1.221 97 V CA 1.182 63.494 62.300 0.019 0.000 1.163 97 V CB -0.823 31.016 31.823 0.026 0.000 0.847 97 V HN 0.888 nan 8.190 nan 0.000 0.468 98 S N 0.619 116.312 115.700 -0.012 0.000 2.697 98 S HA 0.451 4.921 4.470 0.001 0.000 0.289 98 S C 0.377 174.958 174.600 -0.031 0.000 1.149 98 S CA -0.122 58.060 58.200 -0.029 0.000 0.850 98 S CB 1.648 64.831 63.200 -0.028 0.000 1.151 98 S HN 0.444 nan 8.310 nan 0.000 0.491 99 N N 0.134 118.806 118.700 -0.046 0.000 2.336 99 N HA 0.082 4.822 4.740 0.001 0.000 0.189 99 N C 0.783 176.271 175.510 -0.036 0.000 1.113 99 N CA 0.270 53.293 53.050 -0.045 0.000 0.858 99 N CB -0.416 38.029 38.487 -0.071 0.000 0.970 99 N HN 0.753 nan 8.380 nan 0.000 0.471 100 E N 0.759 120.940 120.200 -0.032 0.000 2.023 100 E HA -0.208 4.142 4.350 0.001 0.000 0.196 100 E C 1.712 178.297 176.600 -0.025 0.000 1.003 100 E CA 2.156 58.539 56.400 -0.029 0.000 0.809 100 E CB -0.102 29.582 29.700 -0.026 0.000 0.755 100 E HN 0.606 nan 8.360 nan 0.000 0.449 101 S N 0.562 116.248 115.700 -0.024 0.000 2.399 101 S HA -0.131 4.339 4.470 0.001 0.000 0.231 101 S C 2.172 176.757 174.600 -0.026 0.000 1.022 101 S CA 1.350 59.534 58.200 -0.027 0.000 0.983 101 S CB -0.187 62.998 63.200 -0.024 0.000 0.803 101 S HN 0.013 nan 8.310 nan 0.000 0.480 102 S N 1.463 117.156 115.700 -0.012 0.000 2.368 102 S HA -0.039 4.432 4.470 0.001 0.000 0.225 102 S C 1.959 176.565 174.600 0.010 0.000 1.030 102 S CA 1.301 59.501 58.200 0.001 0.000 0.999 102 S CB -0.647 62.556 63.200 0.006 0.000 0.844 102 S HN 0.451 nan 8.310 nan 0.000 0.459 103 V N 1.966 121.876 119.914 -0.006 0.000 2.343 103 V HA -0.171 3.950 4.120 0.001 0.000 0.247 103 V C 2.049 178.166 176.094 0.038 0.000 1.051 103 V CA 1.541 63.847 62.300 0.010 0.000 1.036 103 V CB -0.655 31.155 31.823 -0.021 0.000 0.654 103 V HN 0.433 nan 8.190 nan 0.000 0.451 104 I N -0.127 120.441 120.570 -0.003 0.000 2.179 104 I HA -0.242 3.928 4.170 0.001 0.000 0.242 104 I C 2.551 178.629 176.117 -0.065 0.000 1.088 104 I CA 1.933 63.220 61.300 -0.022 0.000 1.357 104 I CB -0.606 37.372 38.000 -0.035 0.000 1.051 104 I HN 0.307 nan 8.210 nan 0.000 0.409 105 T N -0.259 114.223 114.554 -0.120 0.000 2.708 105 T HA -0.250 4.100 4.350 0.001 0.000 0.266 105 T C 1.773 176.289 174.700 -0.307 0.000 1.037 105 T CA 1.549 63.453 62.100 -0.327 0.000 1.146 105 T CB -0.475 68.168 68.868 -0.376 0.000 0.865 105 T HN 0.366 nan 8.240 nan 0.000 0.435 106 Y N 2.229 122.420 120.300 -0.183 0.000 2.145 106 Y HA -0.193 4.357 4.550 0.001 0.000 0.286 106 Y C 2.098 178.009 175.900 0.018 0.000 1.145 106 Y CA 1.591 59.653 58.100 -0.063 0.000 1.148 106 Y CB -0.346 38.089 38.460 -0.041 0.000 0.981 106 Y HN 0.113 nan 8.280 nan 0.000 0.507 107 D N 0.265 120.746 120.400 0.135 0.000 2.117 107 D HA -0.195 4.446 4.640 0.001 0.000 0.197 107 D C 2.076 178.399 176.300 0.037 0.000 0.987 107 D CA 1.528 55.590 54.000 0.103 0.000 0.829 107 D CB -0.325 40.540 40.800 0.108 0.000 0.961 107 D HN 0.411 nan 8.370 nan 0.000 0.460 108 K N -0.324 120.076 120.400 0.001 0.000 2.002 108 K HA -0.169 4.151 4.320 0.001 0.000 0.209 108 K C 2.067 178.730 176.600 0.105 0.000 1.048 108 K CA 0.988 57.293 56.287 0.031 0.000 0.930 108 K CB -0.132 32.379 32.500 0.018 0.000 0.714 108 K HN 0.062 nan 8.250 nan 0.000 0.438 109 Y N -0.223 120.011 120.300 -0.111 0.000 2.242 109 Y HA -0.199 4.352 4.550 0.001 0.000 0.291 109 Y C 2.304 178.090 175.900 -0.190 0.000 1.137 109 Y CA 0.655 58.664 58.100 -0.151 0.000 1.181 109 Y CB -1.121 37.271 38.460 -0.114 0.000 0.989 109 Y HN 0.216 nan 8.280 nan 0.000 0.527 110 Y N 1.143 121.315 120.300 -0.213 0.000 2.114 110 Y HA -0.252 4.298 4.550 0.001 0.000 0.284 110 Y C 2.603 178.407 175.900 -0.160 0.000 1.143 110 Y CA 2.233 60.165 58.100 -0.281 0.000 1.135 110 Y CB -0.473 37.690 38.460 -0.495 0.000 0.980 110 Y HN 0.257 nan 8.280 nan 0.000 0.499 111 E N 0.017 120.188 120.200 -0.048 0.000 2.085 111 E HA -0.220 4.130 4.350 0.001 0.000 0.194 111 E C 1.882 178.365 176.600 -0.194 0.000 0.994 111 E CA 1.781 58.120 56.400 -0.101 0.000 0.801 111 E CB -0.397 29.302 29.700 -0.002 0.000 0.743 111 E HN 0.602 nan 8.360 nan 0.000 0.453 112 L N 0.502 121.613 121.223 -0.186 0.000 2.554 112 L HA 0.019 4.359 4.340 0.001 0.000 0.226 112 L C 1.954 178.614 176.870 -0.350 0.000 1.137 112 L CA 1.114 55.804 54.840 -0.250 0.000 0.863 112 L CB -0.003 41.909 42.059 -0.245 0.000 0.985 112 L HN 0.296 nan 8.230 nan 0.000 0.451 113 T N -5.828 108.512 114.554 -0.356 0.000 3.044 113 T HA 0.125 4.476 4.350 0.001 0.000 0.260 113 T C 1.726 176.247 174.700 -0.299 0.000 1.019 113 T CA -0.452 61.428 62.100 -0.366 0.000 0.921 113 T CB 0.220 68.897 68.868 -0.319 0.000 1.053 113 T HN -0.037 nan 8.240 nan 0.000 0.533 114 R N 2.149 122.447 120.500 -0.337 0.000 2.081 114 R HA 0.056 4.396 4.340 0.001 0.000 0.235 114 R C 2.021 178.210 176.300 -0.185 0.000 1.131 114 R CA 1.546 57.465 56.100 -0.302 0.000 0.960 114 R CB -1.102 29.002 30.300 -0.326 0.000 0.856 114 R HN 0.556 nan 8.270 nan 0.000 0.436 115 D N -0.182 120.116 120.400 -0.171 0.000 2.103 115 D HA -0.092 4.548 4.640 0.001 0.000 0.199 115 D C 1.650 177.891 176.300 -0.099 0.000 0.978 115 D CA 0.542 54.469 54.000 -0.121 0.000 0.829 115 D CB -0.061 40.669 40.800 -0.118 0.000 0.981 115 D HN 0.087 nan 8.370 nan 0.000 0.464 116 I N 0.012 120.515 120.570 -0.111 0.000 2.454 116 I HA -0.149 4.021 4.170 0.001 0.000 0.254 116 I C 2.120 178.218 176.117 -0.031 0.000 1.156 116 I CA 0.984 62.251 61.300 -0.056 0.000 1.433 116 I CB -0.628 37.356 38.000 -0.026 0.000 1.082 116 I HN 0.023 nan 8.210 nan 0.000 0.432 117 S N 0.201 115.867 115.700 -0.056 0.000 2.356 117 S HA -0.203 4.268 4.470 0.001 0.000 0.223 117 S C 1.842 176.422 174.600 -0.033 0.000 1.032 117 S CA 1.778 59.954 58.200 -0.039 0.000 1.005 117 S CB -0.453 62.707 63.200 -0.066 0.000 0.867 117 S HN 0.523 nan 8.310 nan 0.000 0.449 118 D N 1.119 121.491 120.400 -0.046 0.000 2.104 118 D HA -0.093 4.547 4.640 0.001 0.000 0.194 118 D C 2.297 178.582 176.300 -0.025 0.000 0.994 118 D CA 1.159 55.139 54.000 -0.033 0.000 0.830 118 D CB -0.392 40.383 40.800 -0.041 0.000 0.959 118 D HN 0.478 nan 8.370 nan 0.000 0.452 119 R N 0.103 120.586 120.500 -0.029 0.000 2.096 119 R HA -0.009 4.332 4.340 0.001 0.000 0.235 119 R C 2.463 178.753 176.300 -0.017 0.000 1.127 119 R CA 0.657 56.743 56.100 -0.023 0.000 0.968 119 R CB -0.291 29.994 30.300 -0.025 0.000 0.861 119 R HN 0.221 nan 8.270 nan 0.000 0.440 120 L N 0.113 121.326 121.223 -0.016 0.000 2.418 120 L HA 0.067 4.408 4.340 0.001 0.000 0.218 120 L C 0.557 177.424 176.870 -0.004 0.000 1.125 120 L CA 0.056 54.886 54.840 -0.017 0.000 0.835 120 L CB 0.057 42.100 42.059 -0.026 0.000 0.953 120 L HN 0.086 nan 8.230 nan 0.000 0.454 121 S N 0.656 116.355 115.700 -0.001 0.000 3.631 121 S HA -0.157 4.313 4.470 0.001 0.000 0.366 121 S C -0.044 174.571 174.600 0.024 0.000 0.993 121 S CA 0.395 58.600 58.200 0.008 0.000 1.167 121 S CB -1.180 62.026 63.200 0.010 0.000 0.909 121 S HN 0.305 nan 8.310 nan 0.000 0.478 122 I N 1.410 121.994 120.570 0.024 0.000 2.439 122 I HA 0.319 4.489 4.170 0.001 0.000 0.285 122 I C -2.378 173.757 176.117 0.029 0.000 1.021 122 I CA -2.436 58.895 61.300 0.050 0.000 1.091 122 I CB 2.117 40.154 38.000 0.062 0.000 1.242 122 I HN -0.070 nan 8.210 nan 0.000 0.439 123 P HA 0.123 nan 4.420 nan 0.000 0.264 123 P C -0.734 176.558 177.300 -0.014 0.000 1.183 123 P CA 0.407 63.508 63.100 0.002 0.000 0.763 123 P CB 0.410 32.108 31.700 -0.003 0.000 0.807 124 I N 2.399 122.962 120.570 -0.011 0.000 2.410 124 I HA 0.286 4.456 4.170 0.001 0.000 0.286 124 I C 0.331 176.463 176.117 0.026 0.000 1.009 124 I CA -0.730 60.571 61.300 0.001 0.000 1.111 124 I CB 1.701 39.712 38.000 0.018 0.000 1.262 124 I HN 0.238 nan 8.210 nan 0.000 0.443 125 E N 7.189 127.395 120.200 0.009 0.000 2.151 125 E HA 0.438 4.788 4.350 0.001 0.000 0.275 125 E C -1.073 175.654 176.600 0.210 0.000 0.936 125 E CA -0.534 55.937 56.400 0.117 0.000 0.777 125 E CB 1.068 30.792 29.700 0.040 0.000 1.108 125 E HN 0.308 nan 8.360 nan 0.000 0.401 126 I N 5.331 126.055 120.570 0.257 0.000 2.325 126 I HA 0.250 4.420 4.170 0.001 0.000 0.291 126 I C -0.557 175.745 176.117 0.309 0.000 1.019 126 I CA -0.803 60.647 61.300 0.249 0.000 1.302 126 I CB 0.975 39.032 38.000 0.094 0.000 1.401 126 I HN 0.335 nan 8.210 nan 0.000 0.485 127 V N 7.159 127.200 119.914 0.212 0.000 2.376 127 V HA 0.401 4.521 4.120 0.001 0.000 0.287 127 V C 0.095 176.223 176.094 0.057 0.000 1.015 127 V CA -0.583 61.761 62.300 0.074 0.000 0.834 127 V CB 1.969 33.662 31.823 -0.216 0.000 1.001 127 V HN 0.357 nan 8.190 nan 0.000 0.428 128 I N 6.043 126.674 120.570 0.101 0.000 2.315 128 I HA 0.453 4.623 4.170 0.001 0.000 0.291 128 I C -0.044 176.122 176.117 0.083 0.000 1.006 128 I CA -0.378 60.980 61.300 0.097 0.000 1.265 128 I CB 1.480 39.544 38.000 0.107 0.000 1.387 128 I HN 0.456 nan 8.210 nan 0.000 0.475 129 I N 6.653 127.294 120.570 0.119 0.000 2.371 129 I HA 0.364 4.534 4.170 0.001 0.000 0.282 129 I C 0.311 176.608 176.117 0.301 0.000 1.031 129 I CA -0.528 60.874 61.300 0.170 0.000 1.180 129 I CB 0.964 39.041 38.000 0.130 0.000 1.336 129 I HN 0.519 nan 8.210 nan 0.000 0.467 130 R N 6.955 127.588 120.500 0.222 0.000 2.393 130 R HA 0.605 4.945 4.340 0.001 0.000 0.310 130 R C -1.197 175.122 176.300 0.033 0.000 0.968 130 R CA -0.592 55.601 56.100 0.155 0.000 0.867 130 R CB 1.793 32.172 30.300 0.131 0.000 1.124 130 R HN 0.644 nan 8.270 nan 0.000 0.450 131 I N 3.616 124.029 120.570 -0.262 0.000 2.359 131 I HA 0.158 4.328 4.170 0.001 0.000 0.294 131 I C -0.589 175.442 176.117 -0.144 0.000 0.987 131 I CA -0.567 60.532 61.300 -0.335 0.000 1.225 131 I CB 1.254 38.789 38.000 -0.774 0.000 1.366 131 I HN 0.687 nan 8.210 nan 0.000 0.466 132 D N 9.824 130.218 120.400 -0.010 0.000 2.325 132 D HA 0.157 4.797 4.640 0.001 0.000 0.251 132 D C -1.781 174.576 176.300 0.095 0.000 1.196 132 D CA -1.916 52.121 54.000 0.062 0.000 0.866 132 D CB 1.719 42.602 40.800 0.138 0.000 1.101 132 D HN 0.327 nan 8.370 nan 0.000 0.476 133 P HA -0.077 nan 4.420 nan 0.000 0.229 133 P C 1.304 178.830 177.300 0.376 0.000 1.160 133 P CA 0.279 63.553 63.100 0.290 0.000 0.777 133 P CB 0.655 32.386 31.700 0.051 0.000 0.814 134 V N 0.858 120.906 119.914 0.224 0.000 2.436 134 V HA -0.099 4.021 4.120 0.001 0.000 0.240 134 V C 2.838 178.990 176.094 0.097 0.000 1.040 134 V CA 2.160 64.547 62.300 0.144 0.000 1.052 134 V CB -1.359 30.507 31.823 0.072 0.000 0.707 134 V HN 0.241 nan 8.190 nan 0.000 0.469 135 S N 0.135 115.885 115.700 0.083 0.000 2.453 135 S HA -0.145 4.326 4.470 0.001 0.000 0.231 135 S C 1.315 175.940 174.600 0.041 0.000 1.005 135 S CA 0.808 59.042 58.200 0.057 0.000 0.949 135 S CB -0.305 62.933 63.200 0.064 0.000 0.774 135 S HN 0.561 nan 8.310 nan 0.000 0.510 136 R N 0.629 121.163 120.500 0.056 0.000 3.953 136 R HA -0.111 4.229 4.340 0.001 0.000 0.340 136 R C -1.310 174.961 176.300 -0.048 0.000 1.195 136 R CA 1.053 57.161 56.100 0.014 0.000 0.929 136 R CB -2.362 27.934 30.300 -0.007 0.000 1.402 136 R HN 0.481 nan 8.270 nan 0.000 0.540 137 D N 0.829 121.184 120.400 -0.075 0.000 2.345 137 D HA 0.200 4.841 4.640 0.001 0.000 0.247 137 D C 0.490 176.576 176.300 -0.357 0.000 1.108 137 D CA -0.003 53.876 54.000 -0.202 0.000 0.894 137 D CB 0.713 41.379 40.800 -0.224 0.000 1.203 137 D HN 0.079 nan 8.370 nan 0.000 0.430 138 L N 2.990 124.017 121.223 -0.327 0.000 2.292 138 L HA 0.185 4.525 4.340 0.001 0.000 0.284 138 L C -0.055 176.575 176.870 -0.400 0.000 1.065 138 L CA -0.359 54.335 54.840 -0.243 0.000 0.806 138 L CB 0.586 42.615 42.059 -0.050 0.000 1.175 138 L HN 0.262 nan 8.230 nan 0.000 0.431 139 H N 5.620 124.721 119.070 0.052 0.000 2.658 139 H HA 0.489 5.045 4.556 0.001 0.000 0.337 139 H C -0.716 174.647 175.328 0.058 0.000 1.009 139 H CA -0.457 55.617 56.048 0.044 0.000 1.231 139 H CB 2.020 31.795 29.762 0.022 0.000 1.508 139 H HN 0.420 nan 8.280 nan 0.000 0.517 140 I N 3.371 124.045 120.570 0.173 0.000 2.418 140 I HA 0.050 4.221 4.170 0.001 0.000 0.287 140 I C 1.389 177.573 176.117 0.110 0.000 1.008 140 I CA -0.748 60.630 61.300 0.130 0.000 1.104 140 I CB 1.752 39.839 38.000 0.144 0.000 1.264 140 I HN 0.570 nan 8.210 nan 0.000 0.438 141 N N 3.200 121.944 118.700 0.074 0.000 2.166 141 N HA -0.136 4.604 4.740 0.001 0.000 0.186 141 N C 0.885 176.438 175.510 0.072 0.000 1.019 141 N CA 0.667 53.734 53.050 0.029 0.000 0.856 141 N CB 0.021 38.476 38.487 -0.053 0.000 0.993 141 N HN 0.502 nan 8.380 nan 0.000 0.426 142 S N 0.801 116.585 115.700 0.139 0.000 2.416 142 S HA 0.114 4.584 4.470 0.001 0.000 0.287 142 S C 0.375 175.113 174.600 0.231 0.000 1.139 142 S CA -0.686 57.640 58.200 0.210 0.000 1.058 142 S CB 0.570 63.956 63.200 0.308 0.000 0.967 142 S HN 0.050 nan 8.310 nan 0.000 0.495 143 D N 4.352 124.857 120.400 0.174 0.000 2.133 143 D HA -0.140 4.500 4.640 0.001 0.000 0.195 143 D C 1.866 178.279 176.300 0.188 0.000 0.997 143 D CA 1.163 55.256 54.000 0.154 0.000 0.840 143 D CB -0.064 40.803 40.800 0.111 0.000 0.947 143 D HN 0.644 nan 8.370 nan 0.000 0.452 144 R N -0.717 119.930 120.500 0.244 0.000 2.092 144 R HA -0.118 4.223 4.340 0.001 0.000 0.231 144 R C 2.245 178.741 176.300 0.326 0.000 1.119 144 R CA 0.715 56.988 56.100 0.289 0.000 0.970 144 R CB -0.317 30.197 30.300 0.357 0.000 0.864 144 R HN 0.121 nan 8.270 nan 0.000 0.440 145 F N 1.370 121.448 119.950 0.214 0.000 2.163 145 F HA -0.076 4.452 4.527 0.000 0.000 0.297 145 F C 1.781 177.624 175.800 0.072 0.000 1.094 145 F CA 1.488 59.510 58.000 0.036 0.000 1.290 145 F CB 0.106 39.142 39.000 0.060 0.000 1.017 145 F HN -0.130 nan 8.300 nan 0.000 0.483 146 K N 0.017 120.562 120.400 0.242 0.000 2.211 146 K HA -0.152 4.168 4.320 0.001 0.000 0.203 146 K C 1.851 178.483 176.600 0.052 0.000 1.050 146 K CA 1.537 57.907 56.287 0.137 0.000 0.945 146 K CB -0.208 32.388 32.500 0.159 0.000 0.732 146 K HN 0.396 nan 8.250 nan 0.000 0.451 147 E N 0.739 120.969 120.200 0.049 0.000 2.152 147 E HA -0.161 4.189 4.350 0.001 0.000 0.192 147 E C 1.881 178.450 176.600 -0.052 0.000 0.983 147 E CA 0.465 56.873 56.400 0.013 0.000 0.818 147 E CB 0.011 29.735 29.700 0.040 0.000 0.758 147 E HN 0.101 nan 8.360 nan 0.000 0.467 148 L N -0.002 121.148 121.223 -0.121 0.000 2.046 148 L HA -0.116 4.224 4.340 0.001 0.000 0.208 148 L C 0.322 176.978 176.870 -0.356 0.000 1.077 148 L CA 1.640 56.320 54.840 -0.267 0.000 0.747 148 L CB -0.139 41.656 42.059 -0.441 0.000 0.896 148 L HN -0.032 nan 8.230 nan 0.000 0.432 149 Y N -0.054 120.049 120.300 -0.329 0.000 2.376 149 Y HA 0.431 4.981 4.550 0.000 0.000 0.325 149 Y C -1.725 174.090 175.900 -0.141 0.000 1.199 149 Y CA -2.578 55.362 58.100 -0.266 0.000 1.206 149 Y CB 0.141 38.396 38.460 -0.342 0.000 1.229 149 Y HN 0.061 nan 8.280 nan 0.000 0.480 150 P HA 0.042 nan 4.420 nan 0.000 0.271 150 P C -0.695 176.646 177.300 0.069 0.000 1.233 150 P CA -0.361 62.762 63.100 0.039 0.000 0.789 150 P CB 0.257 31.974 31.700 0.029 0.000 0.951 151 T N 1.662 116.240 114.554 0.041 0.000 2.765 151 T HA 0.005 4.355 4.350 0.001 0.000 0.275 151 T C 0.622 175.342 174.700 0.033 0.000 1.007 151 T CA 0.591 62.712 62.100 0.036 0.000 1.175 151 T CB -0.805 68.076 68.868 0.023 0.000 0.993 151 T HN 0.166 nan 8.240 nan 0.000 0.510 152 I N 3.784 124.369 120.570 0.025 0.000 2.371 152 I HA 0.321 4.491 4.170 0.001 0.000 0.290 152 I C -0.035 176.081 176.117 -0.000 0.000 1.028 152 I CA -0.485 60.814 61.300 -0.002 0.000 1.345 152 I CB 1.075 39.056 38.000 -0.032 0.000 1.407 152 I HN 0.275 nan 8.210 nan 0.000 0.501 153 V N 7.243 127.152 119.914 -0.007 0.000 2.483 153 V HA 0.344 4.464 4.120 0.001 0.000 0.297 153 V C -0.304 175.781 176.094 -0.014 0.000 1.027 153 V CA -0.626 61.670 62.300 -0.007 0.000 0.855 153 V CB 1.962 33.781 31.823 -0.007 0.000 0.995 153 V HN 0.400 nan 8.190 nan 0.000 0.424 154 V N 3.182 123.095 119.914 -0.002 0.000 2.289 154 V HA 0.335 4.455 4.120 0.001 0.000 0.272 154 V C -0.405 175.677 176.094 -0.020 0.000 1.026 154 V CA -0.413 61.885 62.300 -0.004 0.000 0.807 154 V CB 1.362 33.227 31.823 0.070 0.000 1.044 154 V HN 0.882 nan 8.190 nan 0.000 0.443 155 D N 5.602 125.981 120.400 -0.035 0.000 2.494 155 D HA 0.443 5.083 4.640 0.001 0.000 0.217 155 D C -0.094 176.172 176.300 -0.056 0.000 1.153 155 D CA 0.067 54.042 54.000 -0.041 0.000 0.954 155 D CB 0.278 41.062 40.800 -0.026 0.000 1.034 155 D HN 0.650 nan 8.370 nan 0.000 0.518 156 I N -0.359 120.148 120.570 -0.105 0.000 3.239 156 I HA 0.698 4.868 4.170 0.001 0.000 0.314 156 I C -0.988 174.995 176.117 -0.223 0.000 1.126 156 I CA -1.264 59.957 61.300 -0.131 0.000 0.973 156 I CB 2.290 40.169 38.000 -0.201 0.000 1.252 156 I HN 0.132 nan 8.210 nan 0.000 0.463 157 N N -0.128 118.453 118.700 -0.199 0.000 2.647 157 N HA 0.516 5.256 4.740 0.001 0.000 0.266 157 N C -1.260 174.109 175.510 -0.236 0.000 1.373 157 N CA -0.770 52.112 53.050 -0.279 0.000 0.807 157 N CB 1.251 39.720 38.487 -0.031 0.000 1.513 157 N HN 0.569 nan 8.380 nan 0.000 0.505 158 F N -0.399 119.741 119.950 0.316 0.000 2.708 158 F HA 0.432 4.959 4.527 0.000 0.000 0.300 158 F C 1.185 177.218 175.800 0.388 0.000 1.118 158 F CA -0.769 57.468 58.000 0.394 0.000 1.307 158 F CB -0.399 38.711 39.000 0.184 0.000 0.986 158 F HN 0.378 nan 8.300 nan 0.000 0.522 159 N N 0.812 119.756 118.700 0.408 0.000 2.091 159 N HA -0.228 4.513 4.740 0.001 0.000 0.193 159 N C 1.708 177.373 175.510 0.257 0.000 1.021 159 N CA 1.540 54.787 53.050 0.328 0.000 0.862 159 N CB -0.292 38.300 38.487 0.174 0.000 1.018 159 N HN 0.442 nan 8.380 nan 0.000 0.429 160 Q N -0.713 119.166 119.800 0.131 0.000 2.124 160 Q HA -0.036 4.305 4.340 0.001 0.000 0.202 160 Q C 1.708 177.689 176.000 -0.031 0.000 0.977 160 Q CA 1.128 56.957 55.803 0.042 0.000 0.850 160 Q CB -0.194 28.454 28.738 -0.150 0.000 0.901 160 Q HN 0.382 nan 8.270 nan 0.000 0.429 161 F N -1.210 118.790 119.950 0.084 0.000 2.206 161 F HA -0.110 4.418 4.527 0.001 0.000 0.298 161 F C 1.670 177.423 175.800 -0.078 0.000 1.090 161 F CA 0.735 58.685 58.000 -0.084 0.000 1.323 161 F CB -0.223 38.670 39.000 -0.178 0.000 1.028 161 F HN 0.013 nan 8.300 nan 0.000 0.492 162 F N 0.657 120.750 119.950 0.237 0.000 2.186 162 F HA -0.143 4.385 4.527 0.000 0.000 0.299 162 F C 2.103 177.965 175.800 0.103 0.000 1.090 162 F CA 1.104 59.191 58.000 0.145 0.000 1.307 162 F CB -0.779 38.300 39.000 0.132 0.000 1.019 162 F HN -0.079 nan 8.300 nan 0.000 0.489 163 D N 0.153 120.713 120.400 0.266 0.000 2.117 163 D HA -0.133 4.508 4.640 0.001 0.000 0.198 163 D C 2.469 178.841 176.300 0.120 0.000 0.982 163 D CA 1.131 55.242 54.000 0.184 0.000 0.828 163 D CB -0.606 40.310 40.800 0.193 0.000 0.967 163 D HN 0.213 nan 8.370 nan 0.000 0.464 164 L N 0.665 121.912 121.223 0.041 0.000 2.046 164 L HA -0.149 4.191 4.340 0.001 0.000 0.208 164 L C 2.457 179.346 176.870 0.031 0.000 1.077 164 L CA 1.129 55.931 54.840 -0.063 0.000 0.747 164 L CB -0.368 41.540 42.059 -0.251 0.000 0.896 164 L HN -0.018 nan 8.230 nan 0.000 0.432 165 K N -0.419 120.034 120.400 0.089 0.000 2.152 165 K HA -0.216 4.104 4.320 0.001 0.000 0.206 165 K C 2.205 178.976 176.600 0.285 0.000 1.048 165 K CA 1.208 57.614 56.287 0.198 0.000 0.933 165 K CB 0.099 32.722 32.500 0.206 0.000 0.721 165 K HN 0.300 nan 8.250 nan 0.000 0.447 166 Q N 0.550 120.476 119.800 0.211 0.000 2.079 166 Q HA -0.102 4.238 4.340 0.001 0.000 0.200 166 Q C 2.279 178.384 176.000 0.176 0.000 0.974 166 Q CA 1.023 56.942 55.803 0.192 0.000 0.840 166 Q CB -0.143 28.679 28.738 0.139 0.000 0.898 166 Q HN 0.389 nan 8.270 nan 0.000 0.430 167 L N 0.224 121.522 121.223 0.126 0.000 2.012 167 L HA -0.224 4.117 4.340 0.001 0.000 0.210 167 L C 2.430 179.358 176.870 0.096 0.000 1.073 167 L CA 0.747 55.638 54.840 0.085 0.000 0.748 167 L CB -0.530 41.556 42.059 0.046 0.000 0.891 167 L HN 0.193 nan 8.230 nan 0.000 0.431 168 L N -1.116 120.181 121.223 0.123 0.000 2.017 168 L HA -0.256 4.084 4.340 0.001 0.000 0.208 168 L C 2.342 179.246 176.870 0.056 0.000 1.073 168 L CA 1.892 56.782 54.840 0.084 0.000 0.745 168 L CB -0.579 41.509 42.059 0.047 0.000 0.894 168 L HN 0.101 nan 8.230 nan 0.000 0.432 169 Y N -0.370 119.998 120.300 0.114 0.000 2.352 169 Y HA -0.178 4.373 4.550 0.001 0.000 0.292 169 Y C 2.650 178.600 175.900 0.083 0.000 1.136 169 Y CA 1.470 59.664 58.100 0.157 0.000 1.227 169 Y CB -0.145 38.437 38.460 0.203 0.000 0.991 169 Y HN 0.318 nan 8.280 nan 0.000 0.545 170 E N 0.650 120.956 120.200 0.176 0.000 2.085 170 E HA -0.293 4.057 4.350 0.001 0.000 0.194 170 E C 2.059 178.644 176.600 -0.026 0.000 0.994 170 E CA 1.483 57.927 56.400 0.074 0.000 0.801 170 E CB -0.020 29.710 29.700 0.050 0.000 0.743 170 E HN 0.398 nan 8.360 nan 0.000 0.453 171 K N -1.002 119.338 120.400 -0.099 0.000 2.116 171 K HA -0.058 4.262 4.320 0.001 0.000 0.203 171 K C 1.170 177.426 176.600 -0.574 0.000 1.052 171 K CA 0.892 56.971 56.287 -0.346 0.000 0.952 171 K CB 0.113 32.361 32.500 -0.421 0.000 0.729 171 K HN 0.021 nan 8.250 nan 0.000 0.446 172 F N -1.072 118.718 119.950 -0.267 0.000 2.661 172 F HA 0.292 4.819 4.527 0.001 0.000 0.306 172 F C 1.565 177.306 175.800 -0.099 0.000 1.094 172 F CA -0.253 57.535 58.000 -0.354 0.000 1.254 172 F CB 0.999 39.409 39.000 -0.984 0.000 1.040 172 F HN 0.050 nan 8.300 nan 0.000 0.562 173 G N -0.834 108.055 108.800 0.149 0.000 2.650 173 G HA2 -0.114 3.846 3.960 0.001 0.000 0.214 173 G HA3 -0.114 3.846 3.960 0.001 0.000 0.214 173 G C 1.011 176.045 174.900 0.222 0.000 1.136 173 G CA 0.507 45.787 45.100 0.300 0.000 0.789 173 G HN 0.153 nan 8.290 nan 0.000 0.536 174 D N 0.181 120.663 120.400 0.136 0.000 2.424 174 D HA 0.064 4.704 4.640 0.001 0.000 0.220 174 D C -0.490 175.874 176.300 0.106 0.000 1.150 174 D CA -0.074 53.988 54.000 0.103 0.000 0.831 174 D CB 0.717 41.549 40.800 0.053 0.000 0.981 174 D HN 0.133 nan 8.370 nan 0.000 0.500 175 D N 1.342 121.841 120.400 0.165 0.000 2.412 175 D HA 0.005 4.645 4.640 0.001 0.000 0.224 175 D C 1.179 177.591 176.300 0.187 0.000 1.093 175 D CA -0.263 53.845 54.000 0.179 0.000 0.850 175 D CB 1.426 42.381 40.800 0.259 0.000 1.046 175 D HN -0.010 nan 8.370 nan 0.000 0.507 176 E N 2.995 123.266 120.200 0.120 0.000 2.118 176 E HA -0.222 4.129 4.350 0.001 0.000 0.195 176 E C 0.863 177.510 176.600 0.079 0.000 0.992 176 E CA 1.223 57.675 56.400 0.087 0.000 0.804 176 E CB 0.353 30.088 29.700 0.058 0.000 0.741 176 E HN 0.382 nan 8.360 nan 0.000 0.458 177 E N 0.123 120.380 120.200 0.096 0.000 2.072 177 E HA -0.171 4.179 4.350 0.001 0.000 0.191 177 E C 1.778 178.431 176.600 0.088 0.000 0.985 177 E CA 0.775 57.221 56.400 0.076 0.000 0.801 177 E CB -0.526 29.220 29.700 0.076 0.000 0.750 177 E HN 0.372 nan 8.360 nan 0.000 0.452 178 F N 1.534 121.477 119.950 -0.011 0.000 2.102 178 F HA -0.123 4.404 4.527 0.001 0.000 0.298 178 F C 2.131 177.902 175.800 -0.048 0.000 1.105 178 F CA 1.121 59.078 58.000 -0.071 0.000 1.239 178 F CB -0.412 38.536 39.000 -0.087 0.000 0.991 178 F HN -0.085 nan 8.300 nan 0.000 0.474 179 L N -0.182 120.975 121.223 -0.110 0.000 2.127 179 L HA -0.193 4.147 4.340 0.001 0.000 0.211 179 L C 1.659 178.424 176.870 -0.175 0.000 1.089 179 L CA 1.065 55.804 54.840 -0.169 0.000 0.757 179 L CB -0.520 41.562 42.059 0.039 0.000 0.899 179 L HN 0.206 nan 8.230 nan 0.000 0.434 180 L N -0.705 120.450 121.223 -0.113 0.000 2.965 180 L HA 0.155 4.495 4.340 0.001 0.000 0.254 180 L C 0.243 177.056 176.870 -0.094 0.000 1.220 180 L CA -0.342 54.447 54.840 -0.085 0.000 1.023 180 L CB 0.219 42.256 42.059 -0.035 0.000 1.355 180 L HN -0.056 nan 8.230 nan 0.000 0.545 181 K N 1.138 121.448 120.400 -0.151 0.000 2.322 181 K HA 0.272 4.593 4.320 0.001 0.000 0.283 181 K C -0.558 175.976 176.600 -0.111 0.000 1.042 181 K CA -0.060 56.159 56.287 -0.112 0.000 0.958 181 K CB 1.089 33.526 32.500 -0.106 0.000 0.984 181 K HN -0.194 nan 8.250 nan 0.000 0.473 182 V N 5.119 124.993 119.914 -0.067 0.000 2.461 182 V HA 0.359 4.480 4.120 0.001 0.000 0.275 182 V C 0.632 176.699 176.094 -0.044 0.000 1.047 182 V CA -0.381 61.887 62.300 -0.054 0.000 0.955 182 V CB 0.504 32.305 31.823 -0.037 0.000 0.988 182 V HN 1.084 nan 8.190 nan 0.000 0.471 183 A N 0.000 122.794 122.820 -0.044 0.000 2.254 183 A HA 0.000 4.320 4.320 0.001 0.000 0.244 183 A CA 0.000 52.019 52.037 -0.030 0.000 0.836 183 A CB 0.000 18.983 19.000 -0.028 0.000 0.831 183 A HN 0.000 nan 8.150 nan 0.000 0.486