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 2i2r_1_G DATA FIRST_RESID 37 DATA SEQUENCE EGLEQLEAQT NFTKRELQVL YRGFKNECPS GVVNEDTFKQ IYAQFFPHGD DATA SEQUENCE ASTYAHYLFN AFDTTQTGSV KFEDFVTALS ILLRGTVHEK LRWTFNLYDI DATA SEQUENCE NKDGYINKEE MMDIVKAIYD MMGAXXXXXL AEDTPRQHVD VFFQKMDKNK DATA SEQUENCE DGIVTLDEFL ESCQEDDNIM RSLQLFQNV 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 37 E HA 0.000 nan 4.350 nan 0.000 0.291 37 E C 0.000 176.593 176.600 -0.011 0.000 1.382 37 E CA 0.000 56.426 56.400 0.044 0.000 0.976 37 E CB 0.000 29.709 29.700 0.015 0.000 0.812 38 G N 0.727 109.532 108.800 0.008 0.000 2.687 38 G HA2 0.613 4.571 3.960 -0.003 0.000 0.301 38 G HA3 0.613 4.571 3.960 -0.003 0.000 0.301 38 G C 0.550 175.449 174.900 -0.002 0.000 1.416 38 G CA 0.027 45.117 45.100 -0.017 0.000 1.005 38 G HN 1.248 nan 8.290 nan 0.000 0.509 39 L N 1.798 123.001 121.223 -0.033 0.000 2.056 39 L HA 0.136 4.474 4.340 -0.003 0.000 0.207 39 L C 2.189 179.074 176.870 0.025 0.000 1.078 39 L CA 2.156 56.991 54.840 -0.009 0.000 0.749 39 L CB -0.160 41.870 42.059 -0.048 0.000 0.901 39 L HN 0.716 nan 8.230 nan 0.000 0.433 40 E N -1.571 118.636 120.200 0.012 0.000 2.358 40 E HA -0.180 4.168 4.350 -0.003 0.000 0.195 40 E C 1.965 178.580 176.600 0.026 0.000 1.010 40 E CA 0.292 56.703 56.400 0.019 0.000 0.856 40 E CB 0.197 29.902 29.700 0.009 0.000 0.795 40 E HN 0.575 nan 8.360 nan 0.000 0.504 41 Q N 0.268 120.085 119.800 0.028 0.000 1.990 41 Q HA -0.099 4.239 4.340 -0.003 0.000 0.200 41 Q C 2.163 178.190 176.000 0.045 0.000 0.980 41 Q CA 1.203 57.026 55.803 0.032 0.000 0.832 41 Q CB -0.202 28.556 28.738 0.034 0.000 0.897 41 Q HN 0.275 nan 8.270 nan 0.000 0.427 42 L N 0.589 121.854 121.223 0.070 0.000 2.043 42 L HA -0.295 4.043 4.340 -0.003 0.000 0.212 42 L C 2.478 179.402 176.870 0.090 0.000 1.075 42 L CA 1.781 56.680 54.840 0.099 0.000 0.752 42 L CB -0.538 41.621 42.059 0.168 0.000 0.891 42 L HN 0.380 nan 8.230 nan 0.000 0.432 43 E N 0.384 120.634 120.200 0.083 0.000 2.058 43 E HA -0.264 4.084 4.350 -0.003 0.000 0.194 43 E C 2.148 178.771 176.600 0.039 0.000 0.997 43 E CA 1.602 58.047 56.400 0.074 0.000 0.801 43 E CB -0.075 29.660 29.700 0.059 0.000 0.746 43 E HN 0.424 nan 8.360 nan 0.000 0.450 44 A N 1.157 123.993 122.820 0.026 0.000 1.841 44 A HA -0.230 4.088 4.320 -0.003 0.000 0.214 44 A C 2.161 179.743 177.584 -0.004 0.000 1.195 44 A CA 1.772 53.815 52.037 0.009 0.000 0.611 44 A CB -0.791 18.215 19.000 0.009 0.000 0.835 44 A HN 0.568 nan 8.150 nan 0.000 0.443 45 Q N 0.137 119.938 119.800 0.002 0.000 2.373 45 Q HA 0.095 4.433 4.340 -0.003 0.000 0.206 45 Q C 0.241 176.219 176.000 -0.037 0.000 0.942 45 Q CA 0.771 56.567 55.803 -0.011 0.000 0.953 45 Q CB -0.479 28.262 28.738 0.004 0.000 1.022 45 Q HN 0.593 nan 8.270 nan 0.000 0.502 46 T N -3.684 110.837 114.554 -0.055 0.000 2.778 46 T HA 0.322 4.670 4.350 -0.003 0.000 0.293 46 T C -0.294 174.281 174.700 -0.208 0.000 1.144 46 T CA -0.809 61.200 62.100 -0.152 0.000 1.010 46 T CB 0.983 69.755 68.868 -0.160 0.000 1.325 46 T HN 0.192 nan 8.240 nan 0.000 0.515 47 N N -0.646 117.795 118.700 -0.431 0.000 2.370 47 N HA 0.273 5.011 4.740 -0.003 0.000 0.198 47 N C -0.936 174.393 175.510 -0.301 0.000 1.156 47 N CA -0.132 52.693 53.050 -0.376 0.000 0.839 47 N CB -0.104 38.135 38.487 -0.413 0.000 0.989 47 N HN 0.319 nan 8.380 nan 0.000 0.468 48 F N 0.677 120.621 119.950 -0.009 0.000 2.425 48 F HA 0.319 4.845 4.527 -0.002 0.000 0.331 48 F C 1.283 177.093 175.800 0.016 0.000 1.085 48 F CA -1.753 56.251 58.000 0.006 0.000 1.028 48 F CB 0.660 39.675 39.000 0.025 0.000 1.177 48 F HN -0.157 nan 8.300 nan 0.000 0.487 49 T N -1.427 113.273 114.554 0.243 0.000 2.849 49 T HA 0.257 4.605 4.350 -0.003 0.000 0.284 49 T C 1.182 175.956 174.700 0.124 0.000 1.004 49 T CA -0.800 61.380 62.100 0.134 0.000 1.021 49 T CB 1.106 70.028 68.868 0.091 0.000 1.013 49 T HN 0.590 nan 8.240 nan 0.000 0.527 50 K N 0.028 120.478 120.400 0.083 0.000 2.044 50 K HA -0.196 4.122 4.320 -0.003 0.000 0.210 50 K C 2.562 179.196 176.600 0.056 0.000 1.049 50 K CA 1.570 57.898 56.287 0.067 0.000 0.927 50 K CB -0.216 32.309 32.500 0.041 0.000 0.713 50 K HN 0.643 nan 8.250 nan 0.000 0.443 51 R N 1.440 121.967 120.500 0.046 0.000 2.112 51 R HA -0.222 4.116 4.340 -0.003 0.000 0.242 51 R C 1.901 178.218 176.300 0.029 0.000 1.137 51 R CA 2.197 58.316 56.100 0.033 0.000 0.944 51 R CB -0.110 30.207 30.300 0.029 0.000 0.857 51 R HN 0.262 nan 8.270 nan 0.000 0.435 52 E N 0.238 120.455 120.200 0.028 0.000 2.051 52 E HA -0.205 4.143 4.350 -0.003 0.000 0.192 52 E C 2.178 178.744 176.600 -0.058 0.000 0.991 52 E CA 1.464 57.841 56.400 -0.039 0.000 0.799 52 E CB -0.145 29.521 29.700 -0.056 0.000 0.748 52 E HN 0.352 nan 8.360 nan 0.000 0.449 53 L N 1.033 122.278 121.223 0.037 0.000 2.079 53 L HA -0.268 4.070 4.340 -0.003 0.000 0.210 53 L C 2.568 179.542 176.870 0.173 0.000 1.081 53 L CA 1.321 56.242 54.840 0.135 0.000 0.752 53 L CB -0.231 41.953 42.059 0.208 0.000 0.896 53 L HN 0.185 nan 8.230 nan 0.000 0.433 54 Q N -1.001 118.858 119.800 0.098 0.000 2.020 54 Q HA -0.196 4.142 4.340 -0.003 0.000 0.202 54 Q C 2.330 178.396 176.000 0.110 0.000 0.982 54 Q CA 1.748 57.604 55.803 0.089 0.000 0.838 54 Q CB -0.257 28.506 28.738 0.042 0.000 0.899 54 Q HN 0.360 nan 8.270 nan 0.000 0.423 55 V N 1.370 121.322 119.914 0.064 0.000 2.287 55 V HA -0.292 3.826 4.120 -0.003 0.000 0.248 55 V C 2.285 178.430 176.094 0.085 0.000 1.053 55 V CA 1.669 63.999 62.300 0.049 0.000 1.027 55 V CB -0.616 31.213 31.823 0.010 0.000 0.646 55 V HN 0.317 nan 8.190 nan 0.000 0.447 56 L N -1.524 119.765 121.223 0.109 0.000 2.012 56 L HA -0.241 4.097 4.340 -0.003 0.000 0.210 56 L C 2.471 179.562 176.870 0.367 0.000 1.073 56 L CA 2.223 57.194 54.840 0.219 0.000 0.748 56 L CB -0.705 41.460 42.059 0.177 0.000 0.891 56 L HN 0.361 nan 8.230 nan 0.000 0.431 57 Y N 0.704 121.148 120.300 0.240 0.000 2.128 57 Y HA -0.274 4.273 4.550 -0.005 0.000 0.284 57 Y C 2.777 178.673 175.900 -0.008 0.000 1.154 57 Y CA 1.594 59.668 58.100 -0.044 0.000 1.149 57 Y CB -0.105 38.108 38.460 -0.411 0.000 0.976 57 Y HN -0.004 nan 8.280 nan 0.000 0.505 58 R N -0.549 119.998 120.500 0.079 0.000 2.120 58 R HA -0.126 4.212 4.340 -0.003 0.000 0.234 58 R C 2.518 178.781 176.300 -0.061 0.000 1.123 58 R CA 0.926 57.025 56.100 -0.001 0.000 0.975 58 R CB -0.871 29.454 30.300 0.041 0.000 0.866 58 R HN 0.520 nan 8.270 nan 0.000 0.446 59 G N 0.951 109.747 108.800 -0.007 0.000 2.480 59 G HA2 -0.318 3.640 3.960 -0.003 0.000 0.216 59 G HA3 -0.318 3.640 3.960 -0.003 0.000 0.216 59 G C 1.218 176.058 174.900 -0.100 0.000 1.200 59 G CA 0.603 45.692 45.100 -0.018 0.000 0.782 59 G HN 0.256 nan 8.290 nan 0.000 0.554 60 F N 1.382 121.159 119.950 -0.288 0.000 2.069 60 F HA -0.029 4.495 4.527 -0.004 0.000 0.298 60 F C 2.598 178.115 175.800 -0.471 0.000 1.113 60 F CA 2.012 59.731 58.000 -0.469 0.000 1.214 60 F CB 0.056 38.786 39.000 -0.450 0.000 0.978 60 F HN -0.036 nan 8.300 nan 0.000 0.474 61 K N 0.490 120.642 120.400 -0.413 0.000 2.360 61 K HA -0.140 4.177 4.320 -0.003 0.000 0.201 61 K C 1.448 177.871 176.600 -0.295 0.000 1.046 61 K CA 0.830 56.866 56.287 -0.419 0.000 0.945 61 K CB -0.449 31.791 32.500 -0.433 0.000 0.750 61 K HN 0.400 nan 8.250 nan 0.000 0.464 62 N N 0.222 118.761 118.700 -0.268 0.000 2.402 62 N HA -0.057 4.681 4.740 -0.003 0.000 0.174 62 N C 1.260 176.627 175.510 -0.239 0.000 1.027 62 N CA 0.425 53.352 53.050 -0.204 0.000 0.891 62 N CB 0.306 38.707 38.487 -0.143 0.000 1.016 62 N HN 0.110 nan 8.380 nan 0.000 0.439 63 E N 0.390 120.395 120.200 -0.325 0.000 2.208 63 E HA -0.038 4.310 4.350 -0.003 0.000 0.193 63 E C 0.816 177.188 176.600 -0.380 0.000 0.988 63 E CA 0.357 56.552 56.400 -0.341 0.000 0.828 63 E CB -0.070 29.400 29.700 -0.383 0.000 0.763 63 E HN 0.424 nan 8.360 nan 0.000 0.478 64 C N -1.731 117.277 119.300 -0.487 0.000 2.716 64 C HA 0.487 4.945 4.460 -0.003 0.000 0.366 64 C C -2.252 172.542 174.990 -0.328 0.000 1.073 64 C CA -1.817 56.976 59.018 -0.376 0.000 1.260 64 C CB 1.944 29.447 27.740 -0.395 0.000 1.755 64 C HN -0.077 nan 8.230 nan 0.000 0.475 65 P HA -0.094 nan 4.420 nan 0.000 0.217 65 P C 1.971 179.220 177.300 -0.086 0.000 1.151 65 P CA 2.214 65.236 63.100 -0.130 0.000 0.828 65 P CB 0.157 31.804 31.700 -0.088 0.000 0.788 66 S N -0.918 114.734 115.700 -0.081 0.000 2.502 66 S HA -0.335 4.133 4.470 -0.003 0.000 0.288 66 S C 1.913 176.517 174.600 0.008 0.000 1.186 66 S CA 2.910 61.087 58.200 -0.039 0.000 1.182 66 S CB -1.448 61.719 63.200 -0.054 0.000 1.135 66 S HN 0.412 nan 8.310 nan 0.000 0.442 67 G N -1.154 107.652 108.800 0.009 0.000 2.284 67 G HA2 -0.287 3.671 3.960 -0.003 0.000 0.247 67 G HA3 -0.287 3.671 3.960 -0.003 0.000 0.247 67 G C 0.388 175.436 174.900 0.247 0.000 1.012 67 G CA 0.707 45.911 45.100 0.172 0.000 0.618 67 G HN 1.817 nan 8.290 nan 0.000 0.521 68 V N -1.024 118.968 119.914 0.129 0.000 2.409 68 V HA 0.834 4.951 4.120 -0.003 0.000 0.291 68 V C 0.168 176.319 176.094 0.095 0.000 1.020 68 V CA -1.175 61.213 62.300 0.147 0.000 0.848 68 V CB 1.936 33.836 31.823 0.127 0.000 0.990 68 V HN 0.593 nan 8.190 nan 0.000 0.430 69 V N 7.079 127.073 119.914 0.134 0.000 2.334 69 V HA 0.371 4.489 4.120 -0.003 0.000 0.267 69 V C 0.462 176.761 176.094 0.343 0.000 1.040 69 V CA -0.438 61.923 62.300 0.101 0.000 0.866 69 V CB 0.473 32.272 31.823 -0.039 0.000 1.019 69 V HN 1.093 nan 8.190 nan 0.000 0.468 70 N N 3.573 122.443 118.700 0.282 0.000 2.448 70 N HA 0.173 4.911 4.740 -0.003 0.000 0.274 70 N C 0.864 176.533 175.510 0.265 0.000 1.239 70 N CA -0.716 52.513 53.050 0.298 0.000 0.982 70 N CB 1.312 39.856 38.487 0.095 0.000 1.199 70 N HN 0.566 nan 8.380 nan 0.000 0.576 71 E N -0.638 119.488 120.200 -0.124 0.000 2.150 71 E HA -0.176 4.172 4.350 -0.003 0.000 0.193 71 E C 0.166 176.855 176.600 0.148 0.000 0.985 71 E CA 1.173 57.539 56.400 -0.056 0.000 0.814 71 E CB 0.046 29.507 29.700 -0.399 0.000 0.752 71 E HN 0.511 nan 8.360 nan 0.000 0.466 72 D N -0.331 120.114 120.400 0.074 0.000 2.097 72 D HA -0.162 4.476 4.640 -0.003 0.000 0.197 72 D C 2.122 178.493 176.300 0.118 0.000 0.984 72 D CA 2.135 56.185 54.000 0.083 0.000 0.826 72 D CB -0.722 40.100 40.800 0.037 0.000 0.973 72 D HN 0.320 nan 8.370 nan 0.000 0.460 73 T N -1.091 113.524 114.554 0.102 0.000 2.720 73 T HA -0.220 4.128 4.350 -0.003 0.000 0.268 73 T C 1.959 176.739 174.700 0.132 0.000 1.037 73 T CA 0.717 62.851 62.100 0.058 0.000 1.144 73 T CB -0.837 68.013 68.868 -0.029 0.000 0.864 73 T HN -0.020 nan 8.240 nan 0.000 0.444 74 F N 3.223 123.266 119.950 0.154 0.000 2.091 74 F HA -0.022 4.504 4.527 -0.002 0.000 0.299 74 F C 3.024 179.015 175.800 0.320 0.000 1.103 74 F CA 1.696 59.855 58.000 0.265 0.000 1.228 74 F CB -1.055 38.146 39.000 0.335 0.000 0.984 74 F HN 0.366 nan 8.300 nan 0.000 0.477 75 K N 0.519 121.194 120.400 0.458 0.000 1.991 75 K HA -0.237 4.081 4.320 -0.003 0.000 0.212 75 K C 1.786 178.576 176.600 0.317 0.000 1.049 75 K CA 1.899 58.396 56.287 0.349 0.000 0.932 75 K CB -1.653 30.978 32.500 0.218 0.000 0.717 75 K HN 0.667 nan 8.250 nan 0.000 0.441 76 Q N -0.102 119.823 119.800 0.208 0.000 2.364 76 Q HA 0.115 4.453 4.340 -0.003 0.000 0.207 76 Q C 1.940 177.999 176.000 0.098 0.000 0.970 76 Q CA 1.341 57.223 55.803 0.132 0.000 0.888 76 Q CB -0.428 28.352 28.738 0.071 0.000 0.951 76 Q HN 0.603 nan 8.270 nan 0.000 0.469 77 I N -0.456 120.187 120.570 0.123 0.000 2.830 77 I HA -0.174 3.994 4.170 -0.003 0.000 0.263 77 I C 0.989 177.053 176.117 -0.090 0.000 1.230 77 I CA 0.901 62.194 61.300 -0.011 0.000 1.480 77 I CB 0.019 37.968 38.000 -0.086 0.000 1.095 77 I HN 0.174 nan 8.210 nan 0.000 0.455 78 Y N -0.098 120.259 120.300 0.094 0.000 2.458 78 Y HA 0.270 4.818 4.550 -0.003 0.000 0.254 78 Y C 2.408 178.303 175.900 -0.008 0.000 1.120 78 Y CA 0.287 58.411 58.100 0.039 0.000 1.282 78 Y CB -0.321 38.253 38.460 0.190 0.000 1.109 78 Y HN 0.031 nan 8.280 nan 0.000 0.526 79 A N 0.356 123.274 122.820 0.162 0.000 1.958 79 A HA -0.353 3.965 4.320 -0.003 0.000 0.221 79 A C 1.949 179.553 177.584 0.032 0.000 1.178 79 A CA 2.426 54.529 52.037 0.110 0.000 0.642 79 A CB -0.524 18.528 19.000 0.085 0.000 0.816 79 A HN 0.476 nan 8.150 nan 0.000 0.453 80 Q N -1.661 118.111 119.800 -0.047 0.000 2.020 80 Q HA 0.057 4.395 4.340 -0.003 0.000 0.198 80 Q C 2.198 178.074 176.000 -0.206 0.000 0.974 80 Q CA 1.976 57.720 55.803 -0.099 0.000 0.829 80 Q CB -1.009 27.656 28.738 -0.121 0.000 0.894 80 Q HN 0.759 nan 8.270 nan 0.000 0.433 81 F N 0.637 120.350 119.950 -0.395 0.000 2.065 81 F HA -0.236 4.289 4.527 -0.003 0.000 0.290 81 F C 0.965 176.217 175.800 -0.914 0.000 1.079 81 F CA 1.574 59.074 58.000 -0.832 0.000 1.261 81 F CB -1.280 36.964 39.000 -1.259 0.000 0.968 81 F HN 0.103 nan 8.300 nan 0.000 0.496 82 F N -0.777 119.217 119.950 0.073 0.000 2.576 82 F HA 0.579 5.104 4.527 -0.002 0.000 0.313 82 F C -1.299 174.545 175.800 0.074 0.000 1.078 82 F CA -2.723 55.314 58.000 0.062 0.000 0.921 82 F CB 0.521 39.553 39.000 0.054 0.000 1.232 82 F HN -0.192 nan 8.300 nan 0.000 0.459 83 P HA -0.162 nan 4.420 nan 0.000 0.198 83 P C 0.206 177.653 177.300 0.244 0.000 1.043 83 P CA 1.535 64.742 63.100 0.178 0.000 0.892 83 P CB -0.198 31.587 31.700 0.141 0.000 0.701 84 H N -0.273 118.843 119.070 0.077 0.000 2.508 84 H HA 0.661 5.215 4.556 -0.003 0.000 0.224 84 H C 0.141 175.507 175.328 0.065 0.000 1.723 84 H CA -1.107 54.979 56.048 0.063 0.000 1.251 84 H CB -0.828 28.956 29.762 0.038 0.000 1.627 84 H HN 0.153 nan 8.280 nan 0.000 0.543 85 G N 0.115 108.988 108.800 0.122 0.000 2.714 85 G HA2 0.322 4.280 3.960 -0.003 0.000 0.292 85 G HA3 0.322 4.280 3.960 -0.003 0.000 0.292 85 G C -1.436 173.529 174.900 0.108 0.000 1.308 85 G CA -0.823 44.303 45.100 0.044 0.000 0.964 85 G HN 0.405 nan 8.290 nan 0.000 0.484 86 D N 0.112 120.555 120.400 0.072 0.000 2.469 86 D HA 0.434 5.072 4.640 -0.003 0.000 0.251 86 D C 0.431 176.805 176.300 0.123 0.000 1.173 86 D CA -0.564 53.496 54.000 0.101 0.000 0.882 86 D CB 1.646 42.479 40.800 0.056 0.000 1.129 86 D HN 0.375 nan 8.370 nan 0.000 0.549 87 A N 3.196 126.141 122.820 0.209 0.000 2.415 87 A HA 0.066 4.384 4.320 -0.003 0.000 0.248 87 A C 1.857 179.572 177.584 0.217 0.000 1.299 87 A CA 0.155 52.334 52.037 0.237 0.000 0.899 87 A CB 0.053 19.277 19.000 0.373 0.000 0.997 87 A HN 0.499 nan 8.150 nan 0.000 0.506 88 S N 0.857 116.654 115.700 0.162 0.000 2.359 88 S HA -0.232 4.236 4.470 -0.003 0.000 0.223 88 S C 2.329 177.010 174.600 0.134 0.000 1.039 88 S CA 2.974 61.257 58.200 0.138 0.000 1.042 88 S CB -0.608 62.648 63.200 0.093 0.000 0.915 88 S HN 0.842 nan 8.310 nan 0.000 0.439 89 T N -1.584 113.031 114.554 0.102 0.000 2.821 89 T HA -0.139 4.209 4.350 -0.003 0.000 0.267 89 T C 1.754 176.503 174.700 0.083 0.000 1.046 89 T CA 1.436 63.589 62.100 0.088 0.000 1.139 89 T CB -0.956 67.914 68.868 0.003 0.000 0.871 89 T HN 0.611 nan 8.240 nan 0.000 0.454 90 Y N 2.469 122.720 120.300 -0.082 0.000 2.200 90 Y HA 0.132 4.679 4.550 -0.004 0.000 0.290 90 Y C 2.744 178.635 175.900 -0.015 0.000 1.137 90 Y CA 0.886 58.911 58.100 -0.124 0.000 1.163 90 Y CB -0.887 37.497 38.460 -0.128 0.000 0.988 90 Y HN 0.294 nan 8.280 nan 0.000 0.518 91 A N 0.071 122.917 122.820 0.044 0.000 1.940 91 A HA -0.386 3.932 4.320 -0.003 0.000 0.221 91 A C 2.059 179.591 177.584 -0.086 0.000 1.190 91 A CA 2.431 54.443 52.037 -0.042 0.000 0.647 91 A CB -1.519 17.585 19.000 0.173 0.000 0.821 91 A HN 0.788 nan 8.150 nan 0.000 0.457 92 H N -1.999 117.075 119.070 0.006 0.000 2.353 92 H HA -0.158 4.396 4.556 -0.004 0.000 0.300 92 H C 1.729 177.087 175.328 0.050 0.000 1.090 92 H CA 2.215 58.299 56.048 0.060 0.000 1.327 92 H CB -0.324 29.519 29.762 0.135 0.000 1.383 92 H HN 0.537 nan 8.280 nan 0.000 0.508 93 Y N -0.641 119.453 120.300 -0.344 0.000 2.263 93 Y HA -0.073 4.475 4.550 -0.004 0.000 0.292 93 Y C 2.433 178.047 175.900 -0.476 0.000 1.130 93 Y CA 0.809 58.657 58.100 -0.421 0.000 1.179 93 Y CB -0.796 37.474 38.460 -0.317 0.000 0.998 93 Y HN 0.255 nan 8.280 nan 0.000 0.532 94 L N -0.756 120.179 121.223 -0.479 0.000 2.046 94 L HA -0.199 4.139 4.340 -0.003 0.000 0.208 94 L C 2.207 178.920 176.870 -0.261 0.000 1.077 94 L CA 1.459 56.031 54.840 -0.447 0.000 0.747 94 L CB -1.268 40.417 42.059 -0.624 0.000 0.896 94 L HN 0.199 nan 8.230 nan 0.000 0.432 95 F N 1.504 121.145 119.950 -0.516 0.000 2.010 95 F HA -0.316 4.209 4.527 -0.004 0.000 0.296 95 F C 2.010 177.766 175.800 -0.073 0.000 1.146 95 F CA 2.134 59.942 58.000 -0.320 0.000 1.181 95 F CB -0.529 38.326 39.000 -0.241 0.000 0.965 95 F HN 0.496 nan 8.300 nan 0.000 0.480 96 N N 0.502 119.229 118.700 0.044 0.000 2.471 96 N HA 0.099 4.836 4.740 -0.003 0.000 0.205 96 N C 0.800 176.198 175.510 -0.187 0.000 1.251 96 N CA 0.690 53.711 53.050 -0.048 0.000 0.843 96 N CB -0.430 38.024 38.487 -0.054 0.000 1.044 96 N HN 0.322 nan 8.380 nan 0.000 0.461 97 A N -0.528 122.154 122.820 -0.230 0.000 1.975 97 A HA 0.207 4.525 4.320 -0.003 0.000 0.215 97 A C 0.818 178.154 177.584 -0.414 0.000 1.170 97 A CA 0.315 52.106 52.037 -0.409 0.000 0.656 97 A CB -0.308 18.352 19.000 -0.566 0.000 0.821 97 A HN 0.211 nan 8.150 nan 0.000 0.449 98 F N -0.849 118.961 119.950 -0.234 0.000 2.451 98 F HA 0.292 4.818 4.527 -0.003 0.000 0.174 98 F C 1.218 176.904 175.800 -0.191 0.000 0.806 98 F CA 0.422 58.325 58.000 -0.162 0.000 0.999 98 F CB -0.847 38.062 39.000 -0.152 0.000 2.275 98 F HN 0.135 nan 8.300 nan 0.000 0.714 99 D N -0.591 119.832 120.400 0.038 0.000 2.782 99 D HA -0.188 4.449 4.640 -0.003 0.000 0.231 99 D C 1.069 177.395 176.300 0.043 0.000 1.163 99 D CA 1.022 55.029 54.000 0.012 0.000 0.680 99 D CB -0.758 40.063 40.800 0.035 0.000 1.062 99 D HN 0.386 nan 8.370 nan 0.000 0.425 100 T N -2.560 112.029 114.554 0.059 0.000 2.833 100 T HA -0.150 4.198 4.350 -0.003 0.000 0.269 100 T C 1.970 176.698 174.700 0.047 0.000 1.054 100 T CA 1.576 63.697 62.100 0.035 0.000 1.135 100 T CB -0.139 68.749 68.868 0.033 0.000 0.869 100 T HN 0.274 nan 8.240 nan 0.000 0.466 101 T N 0.949 115.544 114.554 0.067 0.000 2.951 101 T HA -0.048 4.300 4.350 -0.003 0.000 0.268 101 T C 0.747 175.482 174.700 0.058 0.000 1.073 101 T CA 0.453 62.591 62.100 0.063 0.000 1.134 101 T CB -0.184 68.729 68.868 0.075 0.000 0.884 101 T HN 0.185 nan 8.240 nan 0.000 0.479 102 Q N 0.411 120.249 119.800 0.063 0.000 2.478 102 Q HA -0.143 4.195 4.340 -0.003 0.000 0.286 102 Q C 0.654 176.700 176.000 0.077 0.000 1.299 102 Q CA 0.861 56.705 55.803 0.068 0.000 0.826 102 Q CB -2.438 26.330 28.738 0.051 0.000 1.199 102 Q HN 0.525 nan 8.270 nan 0.000 0.451 103 T N -2.359 112.249 114.554 0.090 0.000 3.243 103 T HA 0.429 4.777 4.350 -0.003 0.000 0.264 103 T C 1.365 176.136 174.700 0.118 0.000 1.000 103 T CA 1.468 63.623 62.100 0.092 0.000 0.901 103 T CB -0.130 68.789 68.868 0.085 0.000 1.083 103 T HN 0.742 nan 8.240 nan 0.000 0.559 104 G N 1.008 109.895 108.800 0.144 0.000 2.458 104 G HA2 -0.256 3.702 3.960 -0.003 0.000 0.237 104 G HA3 -0.256 3.702 3.960 -0.003 0.000 0.237 104 G C 0.317 175.400 174.900 0.305 0.000 1.113 104 G CA 0.466 45.677 45.100 0.186 0.000 0.655 104 G HN 0.936 nan 8.290 nan 0.000 0.513 105 S N -1.035 114.821 115.700 0.261 0.000 2.632 105 S HA 0.677 5.145 4.470 -0.003 0.000 0.289 105 S C -0.327 174.374 174.600 0.169 0.000 1.115 105 S CA 0.229 58.623 58.200 0.323 0.000 0.889 105 S CB 1.899 65.249 63.200 0.250 0.000 1.116 105 S HN 1.744 nan 8.310 nan 0.000 0.486 106 V N 0.916 120.899 119.914 0.114 0.000 2.348 106 V HA 0.909 5.027 4.120 -0.003 0.000 0.270 106 V C 0.132 176.299 176.094 0.122 0.000 1.037 106 V CA -0.522 61.788 62.300 0.016 0.000 0.872 106 V CB -0.039 31.652 31.823 -0.220 0.000 1.002 106 V HN 1.052 nan 8.190 nan 0.000 0.464 107 K N 3.287 123.761 120.400 0.123 0.000 2.126 107 K HA 0.502 4.820 4.320 -0.003 0.000 0.257 107 K C 0.419 177.057 176.600 0.064 0.000 1.007 107 K CA 0.010 56.386 56.287 0.149 0.000 0.928 107 K CB 0.298 32.880 32.500 0.136 0.000 1.013 107 K HN 0.912 nan 8.250 nan 0.000 0.473 108 F N 1.600 121.390 119.950 -0.267 0.000 2.115 108 F HA -0.277 4.249 4.527 -0.002 0.000 0.300 108 F C 2.322 178.027 175.800 -0.160 0.000 1.092 108 F CA 2.844 60.421 58.000 -0.704 0.000 1.245 108 F CB 0.260 38.804 39.000 -0.760 0.000 0.995 108 F HN 0.803 nan 8.300 nan 0.000 0.481 109 E N 0.091 120.309 120.200 0.029 0.000 2.118 109 E HA -0.250 4.098 4.350 -0.003 0.000 0.195 109 E C 1.713 178.310 176.600 -0.004 0.000 0.992 109 E CA 1.617 58.025 56.400 0.013 0.000 0.804 109 E CB -1.019 28.749 29.700 0.114 0.000 0.741 109 E HN 0.496 nan 8.360 nan 0.000 0.458 110 D N 0.856 121.298 120.400 0.071 0.000 2.084 110 D HA -0.150 4.488 4.640 -0.003 0.000 0.194 110 D C 1.847 178.305 176.300 0.264 0.000 0.990 110 D CA 0.927 55.044 54.000 0.195 0.000 0.826 110 D CB -0.719 40.239 40.800 0.264 0.000 0.971 110 D HN 0.216 nan 8.370 nan 0.000 0.453 111 F N 1.913 121.846 119.950 -0.028 0.000 2.120 111 F HA -0.268 4.258 4.527 -0.002 0.000 0.300 111 F C 2.199 177.935 175.800 -0.107 0.000 1.095 111 F CA 1.677 59.660 58.000 -0.027 0.000 1.249 111 F CB -0.063 38.775 39.000 -0.270 0.000 0.995 111 F HN -0.089 nan 8.300 nan 0.000 0.480 112 V N -2.813 116.978 119.914 -0.204 0.000 2.591 112 V HA -0.136 3.982 4.120 -0.003 0.000 0.249 112 V C 2.049 178.118 176.094 -0.042 0.000 1.053 112 V CA 1.807 64.014 62.300 -0.155 0.000 1.068 112 V CB -1.556 30.161 31.823 -0.177 0.000 0.689 112 V HN 0.390 nan 8.190 nan 0.000 0.462 113 T N 1.661 116.189 114.554 -0.043 0.000 2.652 113 T HA -0.139 4.209 4.350 -0.003 0.000 0.267 113 T C 2.263 176.907 174.700 -0.094 0.000 1.039 113 T CA 2.167 64.239 62.100 -0.047 0.000 1.153 113 T CB -0.815 68.061 68.868 0.013 0.000 0.863 113 T HN 0.757 nan 8.240 nan 0.000 0.428 114 A N 1.441 124.229 122.820 -0.052 0.000 1.896 114 A HA -0.153 4.165 4.320 -0.003 0.000 0.220 114 A C 2.382 179.724 177.584 -0.403 0.000 1.206 114 A CA 1.839 53.751 52.037 -0.208 0.000 0.647 114 A CB -1.190 17.813 19.000 0.006 0.000 0.828 114 A HN 0.475 nan 8.150 nan 0.000 0.455 115 L N -0.892 120.154 121.223 -0.294 0.000 2.093 115 L HA -0.135 4.203 4.340 -0.003 0.000 0.208 115 L C 2.935 179.757 176.870 -0.080 0.000 1.085 115 L CA 1.421 56.145 54.840 -0.192 0.000 0.755 115 L CB -0.252 41.724 42.059 -0.139 0.000 0.904 115 L HN 0.530 nan 8.230 nan 0.000 0.435 116 S N -0.040 115.556 115.700 -0.173 0.000 2.382 116 S HA -0.166 4.302 4.470 -0.003 0.000 0.228 116 S C 1.911 176.305 174.600 -0.343 0.000 1.027 116 S CA 1.236 59.128 58.200 -0.513 0.000 0.991 116 S CB -0.205 62.657 63.200 -0.563 0.000 0.823 116 S HN 0.321 nan 8.310 nan 0.000 0.469 117 I N 0.612 121.018 120.570 -0.274 0.000 2.193 117 I HA -0.110 4.058 4.170 -0.003 0.000 0.240 117 I C 2.081 178.051 176.117 -0.244 0.000 1.084 117 I CA 0.720 61.881 61.300 -0.232 0.000 1.365 117 I CB -0.288 37.587 38.000 -0.209 0.000 1.064 117 I HN 0.277 nan 8.210 nan 0.000 0.410 118 L N 0.086 121.106 121.223 -0.339 0.000 2.131 118 L HA -0.130 4.208 4.340 -0.003 0.000 0.210 118 L C 2.118 178.916 176.870 -0.121 0.000 1.092 118 L CA 1.831 56.514 54.840 -0.261 0.000 0.759 118 L CB -0.571 41.261 42.059 -0.378 0.000 0.903 118 L HN 0.217 nan 8.230 nan 0.000 0.435 119 L N -2.246 118.896 121.223 -0.136 0.000 2.513 119 L HA 0.100 4.438 4.340 -0.003 0.000 0.222 119 L C 1.930 178.635 176.870 -0.275 0.000 1.096 119 L CA 0.059 54.782 54.840 -0.195 0.000 0.857 119 L CB -0.024 42.032 42.059 -0.004 0.000 1.026 119 L HN 0.144 nan 8.230 nan 0.000 0.469 120 R N -0.287 120.076 120.500 -0.230 0.000 2.573 120 R HA 0.252 4.590 4.340 -0.003 0.000 0.224 120 R C 0.925 177.116 176.300 -0.181 0.000 0.904 120 R CA 0.488 56.456 56.100 -0.220 0.000 0.995 120 R CB 0.017 30.159 30.300 -0.264 0.000 1.430 120 R HN 0.164 nan 8.270 nan 0.000 0.631 121 G N 1.151 109.849 108.800 -0.170 0.000 2.716 121 G HA2 0.017 3.975 3.960 -0.003 0.000 0.251 121 G HA3 0.017 3.975 3.960 -0.003 0.000 0.251 121 G C 0.060 174.916 174.900 -0.072 0.000 1.224 121 G CA 0.114 45.145 45.100 -0.115 0.000 0.891 121 G HN 0.093 nan 8.290 nan 0.000 0.561 122 T N -1.598 112.934 114.554 -0.036 0.000 2.856 122 T HA 0.054 4.402 4.350 -0.003 0.000 0.306 122 T C 1.780 176.496 174.700 0.028 0.000 1.062 122 T CA 0.030 62.126 62.100 -0.006 0.000 1.083 122 T CB 0.840 69.710 68.868 0.005 0.000 0.984 122 T HN 0.277 nan 8.240 nan 0.000 0.542 123 V N 3.647 123.580 119.914 0.031 0.000 2.252 123 V HA -0.202 3.916 4.120 -0.003 0.000 0.249 123 V C 2.476 178.606 176.094 0.059 0.000 1.056 123 V CA 2.460 64.781 62.300 0.034 0.000 1.022 123 V CB -1.230 30.604 31.823 0.018 0.000 0.641 123 V HN 0.998 nan 8.190 nan 0.000 0.445 124 H N 0.315 119.378 119.070 -0.013 0.000 2.289 124 H HA -0.237 4.317 4.556 -0.004 0.000 0.294 124 H C 2.445 177.789 175.328 0.026 0.000 1.095 124 H CA 2.607 58.651 56.048 -0.006 0.000 1.256 124 H CB -0.016 29.735 29.762 -0.019 0.000 1.359 124 H HN 0.571 nan 8.280 nan 0.000 0.487 125 E N -0.236 120.099 120.200 0.226 0.000 2.077 125 E HA -0.155 4.193 4.350 -0.003 0.000 0.193 125 E C 2.683 179.375 176.600 0.154 0.000 0.989 125 E CA 1.501 58.007 56.400 0.177 0.000 0.800 125 E CB 0.036 29.791 29.700 0.090 0.000 0.746 125 E HN 0.562 nan 8.360 nan 0.000 0.452 126 K N 1.007 121.468 120.400 0.102 0.000 2.057 126 K HA -0.101 4.217 4.320 -0.003 0.000 0.207 126 K C 1.910 178.623 176.600 0.187 0.000 1.049 126 K CA 1.241 57.592 56.287 0.107 0.000 0.931 126 K CB -1.005 31.529 32.500 0.057 0.000 0.714 126 K HN 0.063 nan 8.250 nan 0.000 0.440 127 L N -0.345 120.958 121.223 0.133 0.000 2.027 127 L HA -0.106 4.232 4.340 -0.003 0.000 0.206 127 L C 3.045 180.066 176.870 0.251 0.000 1.074 127 L CA 1.313 56.251 54.840 0.163 0.000 0.745 127 L CB -0.229 41.819 42.059 -0.018 0.000 0.898 127 L HN 0.417 nan 8.230 nan 0.000 0.433 128 R N -0.678 119.899 120.500 0.128 0.000 2.105 128 R HA -0.251 4.087 4.340 -0.003 0.000 0.239 128 R C 2.199 178.612 176.300 0.189 0.000 1.135 128 R CA 1.957 58.135 56.100 0.130 0.000 0.967 128 R CB -0.404 29.945 30.300 0.081 0.000 0.861 128 R HN 0.386 nan 8.270 nan 0.000 0.442 129 W N 0.739 122.059 121.300 0.034 0.000 2.358 129 W HA -0.169 4.489 4.660 -0.003 0.000 0.303 129 W C 2.137 178.612 176.519 -0.073 0.000 1.208 129 W CA 2.002 59.328 57.345 -0.032 0.000 1.274 129 W CB -0.367 29.059 29.460 -0.056 0.000 1.138 129 W HN -0.015 nan 8.180 nan 0.000 0.515 130 T N 0.217 114.929 114.554 0.264 0.000 2.777 130 T HA -0.246 4.102 4.350 -0.003 0.000 0.266 130 T C 1.467 175.934 174.700 -0.388 0.000 1.040 130 T CA 1.538 63.614 62.100 -0.040 0.000 1.141 130 T CB -0.681 68.230 68.868 0.072 0.000 0.868 130 T HN 0.173 nan 8.240 nan 0.000 0.444 131 F N 2.568 122.363 119.950 -0.258 0.000 2.126 131 F HA -0.119 4.406 4.527 -0.004 0.000 0.299 131 F C 2.204 177.824 175.800 -0.301 0.000 1.096 131 F CA 1.248 59.047 58.000 -0.334 0.000 1.255 131 F CB -0.349 38.579 39.000 -0.119 0.000 0.997 131 F HN 0.131 nan 8.300 nan 0.000 0.479 132 N N 0.416 118.989 118.700 -0.212 0.000 2.309 132 N HA -0.156 4.582 4.740 -0.003 0.000 0.182 132 N C 1.863 177.080 175.510 -0.490 0.000 1.018 132 N CA 1.114 53.958 53.050 -0.344 0.000 0.876 132 N CB -0.224 38.051 38.487 -0.353 0.000 0.972 132 N HN 0.298 nan 8.380 nan 0.000 0.434 133 L N 0.534 121.394 121.223 -0.605 0.000 2.072 133 L HA -0.089 4.249 4.340 -0.003 0.000 0.205 133 L C 1.675 178.388 176.870 -0.261 0.000 1.079 133 L CA 1.554 56.086 54.840 -0.514 0.000 0.752 133 L CB -0.876 40.861 42.059 -0.537 0.000 0.906 133 L HN 0.064 nan 8.230 nan 0.000 0.436 134 Y N -0.540 119.547 120.300 -0.354 0.000 2.242 134 Y HA -0.049 4.499 4.550 -0.003 0.000 0.291 134 Y C 1.089 176.758 175.900 -0.384 0.000 1.137 134 Y CA 0.381 58.265 58.100 -0.359 0.000 1.181 134 Y CB -1.010 37.160 38.460 -0.483 0.000 0.989 134 Y HN 0.283 nan 8.280 nan 0.000 0.527 135 D N 0.885 121.060 120.400 -0.375 0.000 2.498 135 D HA 0.060 4.698 4.640 -0.003 0.000 0.229 135 D C 1.081 177.243 176.300 -0.230 0.000 1.188 135 D CA 0.151 53.946 54.000 -0.343 0.000 1.028 135 D CB -0.493 40.030 40.800 -0.461 0.000 1.087 135 D HN 0.206 nan 8.370 nan 0.000 0.510 136 I N 2.309 122.772 120.570 -0.179 0.000 2.127 136 I HA -0.287 3.881 4.170 -0.003 0.000 0.241 136 I C 1.713 177.708 176.117 -0.204 0.000 1.075 136 I CA 1.323 62.486 61.300 -0.228 0.000 1.334 136 I CB -0.458 37.386 38.000 -0.261 0.000 1.040 136 I HN 0.468 nan 8.210 nan 0.000 0.405 137 N N 0.953 119.569 118.700 -0.141 0.000 2.421 137 N HA 0.044 4.782 4.740 -0.003 0.000 0.201 137 N C -0.156 175.303 175.510 -0.085 0.000 1.198 137 N CA -0.207 52.778 53.050 -0.108 0.000 0.838 137 N CB -0.046 38.395 38.487 -0.076 0.000 1.011 137 N HN 0.079 nan 8.380 nan 0.000 0.463 138 K N 0.980 121.323 120.400 -0.096 0.000 4.838 138 K HA -0.186 4.132 4.320 -0.003 0.000 0.300 138 K C -0.848 175.744 176.600 -0.014 0.000 0.861 138 K CA 1.112 57.362 56.287 -0.062 0.000 0.929 138 K CB -0.861 31.599 32.500 -0.067 0.000 1.772 138 K HN 0.734 nan 8.250 nan 0.000 0.422 139 D N -0.232 120.184 120.400 0.026 0.000 2.530 139 D HA 0.179 4.816 4.640 -0.003 0.000 0.253 139 D C 0.838 177.282 176.300 0.241 0.000 1.338 139 D CA 0.297 54.341 54.000 0.074 0.000 0.806 139 D CB 0.060 40.860 40.800 -0.000 0.000 1.160 139 D HN 0.451 nan 8.370 nan 0.000 0.514 140 G N -0.037 108.928 108.800 0.275 0.000 2.148 140 G HA2 -0.291 3.667 3.960 -0.003 0.000 0.254 140 G HA3 -0.291 3.667 3.960 -0.003 0.000 0.254 140 G C -0.430 174.804 174.900 0.556 0.000 0.981 140 G CA 0.406 45.783 45.100 0.462 0.000 0.670 140 G HN 0.451 nan 8.290 nan 0.000 0.528 141 Y N -0.796 119.593 120.300 0.149 0.000 2.406 141 Y HA 0.623 5.171 4.550 -0.004 0.000 0.340 141 Y C 0.488 176.388 175.900 0.001 0.000 0.975 141 Y CA -1.241 56.943 58.100 0.139 0.000 1.056 141 Y CB 1.634 40.152 38.460 0.097 0.000 1.210 141 Y HN 0.081 nan 8.280 nan 0.000 0.448 142 I N 5.293 125.929 120.570 0.111 0.000 2.330 142 I HA 0.278 4.446 4.170 -0.003 0.000 0.289 142 I C -0.841 175.448 176.117 0.287 0.000 1.001 142 I CA -0.726 60.601 61.300 0.045 0.000 1.193 142 I CB 0.889 38.816 38.000 -0.122 0.000 1.345 142 I HN 0.601 nan 8.210 nan 0.000 0.461 143 N N 5.041 123.905 118.700 0.274 0.000 2.404 143 N HA 0.382 5.120 4.740 -0.003 0.000 0.297 143 N C 0.638 176.304 175.510 0.260 0.000 1.163 143 N CA -0.529 52.717 53.050 0.326 0.000 0.864 143 N CB 1.176 39.752 38.487 0.148 0.000 1.247 143 N HN 0.428 nan 8.380 nan 0.000 0.510 144 K N 0.811 121.188 120.400 -0.039 0.000 2.077 144 K HA -0.256 4.061 4.320 -0.003 0.000 0.213 144 K C 1.538 178.131 176.600 -0.012 0.000 1.051 144 K CA 2.118 58.320 56.287 -0.142 0.000 0.929 144 K CB -1.405 30.864 32.500 -0.386 0.000 0.715 144 K HN 0.785 nan 8.250 nan 0.000 0.451 145 E N 0.147 120.334 120.200 -0.023 0.000 2.113 145 E HA -0.261 4.087 4.350 -0.003 0.000 0.210 145 E C 2.174 178.780 176.600 0.010 0.000 1.040 145 E CA 2.233 58.627 56.400 -0.009 0.000 0.847 145 E CB -0.025 29.672 29.700 -0.005 0.000 0.755 145 E HN 0.948 nan 8.360 nan 0.000 0.459 146 E N -0.735 119.481 120.200 0.027 0.000 2.340 146 E HA -0.064 4.284 4.350 -0.003 0.000 0.194 146 E C 2.026 178.620 176.600 -0.010 0.000 0.996 146 E CA 0.131 56.548 56.400 0.029 0.000 0.869 146 E CB -0.163 29.544 29.700 0.013 0.000 0.835 146 E HN 0.053 nan 8.360 nan 0.000 0.493 147 M N 0.864 120.440 119.600 -0.041 0.000 2.175 147 M HA -0.002 4.476 4.480 -0.003 0.000 0.264 147 M C 2.099 178.286 176.300 -0.188 0.000 1.063 147 M CA 1.373 56.557 55.300 -0.192 0.000 1.119 147 M CB -0.124 32.407 32.600 -0.116 0.000 1.377 147 M HN 0.097 nan 8.290 nan 0.000 0.415 148 M N -0.101 119.441 119.600 -0.096 0.000 2.080 148 M HA -0.255 4.223 4.480 -0.003 0.000 0.260 148 M C 1.694 177.918 176.300 -0.126 0.000 1.068 148 M CA 1.756 56.989 55.300 -0.113 0.000 1.109 148 M CB -1.479 31.080 32.600 -0.068 0.000 1.342 148 M HN 0.266 nan 8.290 nan 0.000 0.405 149 D N 0.595 120.961 120.400 -0.058 0.000 2.106 149 D HA -0.182 4.456 4.640 -0.003 0.000 0.191 149 D C 2.030 178.208 176.300 -0.203 0.000 0.997 149 D CA 1.300 55.275 54.000 -0.041 0.000 0.834 149 D CB -0.179 40.743 40.800 0.203 0.000 0.956 149 D HN 0.269 nan 8.370 nan 0.000 0.448 150 I N 1.039 121.507 120.570 -0.169 0.000 2.127 150 I HA -0.206 3.962 4.170 -0.003 0.000 0.241 150 I C 2.712 178.697 176.117 -0.221 0.000 1.075 150 I CA 0.780 61.962 61.300 -0.196 0.000 1.334 150 I CB -1.234 36.682 38.000 -0.140 0.000 1.040 150 I HN -0.080 nan 8.210 nan 0.000 0.405 151 V N 1.462 121.200 119.914 -0.292 0.000 2.287 151 V HA -0.311 3.807 4.120 -0.003 0.000 0.248 151 V C 3.123 178.972 176.094 -0.408 0.000 1.053 151 V CA 2.870 64.935 62.300 -0.391 0.000 1.027 151 V CB -1.518 30.007 31.823 -0.496 0.000 0.646 151 V HN 0.553 nan 8.190 nan 0.000 0.447 152 K N 0.341 120.546 120.400 -0.325 0.000 2.063 152 K HA -0.139 4.179 4.320 -0.003 0.000 0.208 152 K C 2.257 178.779 176.600 -0.129 0.000 1.048 152 K CA 2.068 58.227 56.287 -0.212 0.000 0.928 152 K CB -1.356 31.054 32.500 -0.150 0.000 0.713 152 K HN 0.633 nan 8.250 nan 0.000 0.442 153 A N 0.233 122.943 122.820 -0.184 0.000 1.972 153 A HA 0.071 4.388 4.320 -0.003 0.000 0.219 153 A C 2.426 179.969 177.584 -0.068 0.000 1.169 153 A CA 1.568 53.507 52.037 -0.164 0.000 0.635 153 A CB -0.280 18.488 19.000 -0.386 0.000 0.810 153 A HN 0.518 nan 8.150 nan 0.000 0.446 154 I N -2.482 118.040 120.570 -0.079 0.000 2.400 154 I HA -0.119 4.049 4.170 -0.003 0.000 0.248 154 I C 2.201 178.280 176.117 -0.064 0.000 1.109 154 I CA 0.658 61.887 61.300 -0.119 0.000 1.425 154 I CB -0.234 37.703 38.000 -0.104 0.000 1.094 154 I HN 0.307 nan 8.210 nan 0.000 0.425 155 Y N 1.493 121.661 120.300 -0.221 0.000 2.151 155 Y HA -0.338 4.210 4.550 -0.004 0.000 0.284 155 Y C 2.351 178.137 175.900 -0.190 0.000 1.166 155 Y CA 1.341 59.319 58.100 -0.203 0.000 1.163 155 Y CB -0.855 37.508 38.460 -0.163 0.000 0.974 155 Y HN 0.246 nan 8.280 nan 0.000 0.511 156 D N -0.940 119.466 120.400 0.010 0.000 2.097 156 D HA -0.231 4.407 4.640 -0.003 0.000 0.195 156 D C 2.583 178.831 176.300 -0.085 0.000 0.989 156 D CA 1.998 55.976 54.000 -0.037 0.000 0.827 156 D CB -0.655 40.136 40.800 -0.017 0.000 0.966 156 D HN 0.338 nan 8.370 nan 0.000 0.456 157 M N 0.785 120.308 119.600 -0.128 0.000 2.080 157 M HA 0.049 4.526 4.480 -0.003 0.000 0.260 157 M C 2.276 178.273 176.300 -0.505 0.000 1.068 157 M CA 2.408 57.597 55.300 -0.186 0.000 1.109 157 M CB -1.757 30.696 32.600 -0.246 0.000 1.342 157 M HN 0.223 nan 8.290 nan 0.000 0.405 158 M N 0.155 119.389 119.600 -0.609 0.000 1.981 158 M HA 0.626 5.103 4.480 -0.003 0.000 0.168 158 M C 1.362 177.475 176.300 -0.312 0.000 1.029 158 M CA 0.296 55.255 55.300 -0.569 0.000 1.327 158 M CB -1.598 30.703 32.600 -0.498 0.000 0.947 158 M HN 1.160 nan 8.290 nan 0.000 0.663 159 G N 1.187 109.815 108.800 -0.286 0.000 2.716 159 G HA2 0.565 4.523 3.960 -0.003 0.000 0.296 159 G HA3 0.565 4.523 3.960 -0.003 0.000 0.296 159 G C 0.267 175.031 174.900 -0.226 0.000 0.811 159 G CA 0.355 45.318 45.100 -0.229 0.000 1.758 159 G HN 1.448 nan 8.290 nan 0.000 0.512 167 A N 0.030 122.803 122.820 -0.077 0.000 2.606 167 A HA 0.947 5.265 4.320 -0.003 0.000 0.303 167 A C -0.073 177.488 177.584 -0.037 0.000 0.981 167 A CA 1.091 53.069 52.037 -0.099 0.000 0.742 167 A CB 0.198 19.091 19.000 -0.177 0.000 1.229 167 A HN 2.396 nan 8.150 nan 0.000 0.401 168 E N -0.340 119.860 120.200 -0.001 0.000 2.461 168 E HA 0.458 4.806 4.350 -0.003 0.000 0.185 168 E C 0.314 176.959 176.600 0.075 0.000 0.942 168 E CA 1.404 57.822 56.400 0.030 0.000 1.434 168 E CB -0.765 28.948 29.700 0.021 0.000 1.899 168 E HN 2.280 nan 8.360 nan 0.000 0.862 169 D N 1.026 121.502 120.400 0.127 0.000 2.343 169 D HA 0.567 5.205 4.640 -0.003 0.000 0.255 169 D C 0.735 177.223 176.300 0.312 0.000 1.187 169 D CA 0.439 54.574 54.000 0.224 0.000 0.875 169 D CB 0.002 41.031 40.800 0.381 0.000 1.136 169 D HN 0.859 nan 8.370 nan 0.000 0.469 170 T N 1.497 116.174 114.554 0.205 0.000 2.855 170 T HA 0.367 4.715 4.350 -0.003 0.000 0.322 170 T C -0.549 174.263 174.700 0.186 0.000 1.088 170 T CA -0.213 61.987 62.100 0.165 0.000 1.104 170 T CB 0.262 69.180 68.868 0.082 0.000 0.996 170 T HN 0.351 nan 8.240 nan 0.000 0.549 171 P HA 0.003 nan 4.420 nan 0.000 0.214 171 P C 1.961 179.222 177.300 -0.065 0.000 1.167 171 P CA 1.472 64.512 63.100 -0.100 0.000 0.882 171 P CB -0.057 31.586 31.700 -0.095 0.000 0.777 172 R N 0.260 120.747 120.500 -0.021 0.000 2.073 172 R HA -0.118 4.220 4.340 -0.003 0.000 0.234 172 R C 2.566 178.884 176.300 0.030 0.000 1.134 172 R CA 2.591 58.687 56.100 -0.006 0.000 0.952 172 R CB -2.525 27.770 30.300 -0.008 0.000 0.850 172 R HN 0.441 nan 8.270 nan 0.000 0.433 173 Q N 0.199 120.022 119.800 0.039 0.000 2.576 173 Q HA -0.004 4.334 4.340 -0.003 0.000 0.219 173 Q C 1.513 177.524 176.000 0.019 0.000 0.976 173 Q CA 1.678 57.499 55.803 0.029 0.000 0.977 173 Q CB -1.078 27.670 28.738 0.017 0.000 0.988 173 Q HN 0.983 nan 8.270 nan 0.000 0.555 174 H N -2.902 116.171 119.070 0.005 0.000 2.735 174 H HA 0.232 4.786 4.556 -0.003 0.000 0.250 174 H C 1.837 177.189 175.328 0.040 0.000 0.948 174 H CA 0.694 56.747 56.048 0.008 0.000 1.137 174 H CB 1.282 31.003 29.762 -0.068 0.000 1.440 174 H HN 0.278 nan 8.280 nan 0.000 0.444 175 V N 0.935 120.946 119.914 0.162 0.000 2.427 175 V HA -0.214 3.904 4.120 -0.003 0.000 0.248 175 V C 1.478 177.780 176.094 0.348 0.000 1.051 175 V CA 2.077 64.501 62.300 0.208 0.000 1.048 175 V CB -0.205 31.693 31.823 0.124 0.000 0.666 175 V HN 0.474 nan 8.190 nan 0.000 0.456 176 D N 0.299 120.819 120.400 0.200 0.000 2.104 176 D HA -0.155 4.483 4.640 -0.003 0.000 0.194 176 D C 2.213 178.623 176.300 0.184 0.000 0.994 176 D CA 1.883 55.984 54.000 0.169 0.000 0.830 176 D CB -0.584 40.260 40.800 0.074 0.000 0.959 176 D HN 0.478 nan 8.370 nan 0.000 0.452 177 V N -0.752 119.242 119.914 0.135 0.000 2.407 177 V HA -0.230 3.888 4.120 -0.003 0.000 0.248 177 V C 2.194 178.386 176.094 0.164 0.000 1.055 177 V CA 1.390 63.750 62.300 0.101 0.000 1.049 177 V CB -1.152 30.680 31.823 0.015 0.000 0.662 177 V HN 0.092 nan 8.190 nan 0.000 0.455 178 F N 0.845 120.842 119.950 0.080 0.000 2.046 178 F HA -0.133 4.392 4.527 -0.003 0.000 0.297 178 F C 2.078 177.890 175.800 0.021 0.000 1.123 178 F CA 2.476 60.503 58.000 0.044 0.000 1.199 178 F CB -0.414 38.590 39.000 0.007 0.000 0.972 178 F HN 0.160 nan 8.300 nan 0.000 0.474 179 F N 0.582 120.593 119.950 0.102 0.000 2.134 179 F HA -0.190 4.335 4.527 -0.003 0.000 0.299 179 F C 2.953 178.724 175.800 -0.049 0.000 1.097 179 F CA 2.058 60.053 58.000 -0.009 0.000 1.264 179 F CB -1.317 37.732 39.000 0.082 0.000 1.001 179 F HN 0.142 nan 8.300 nan 0.000 0.479 180 Q N 0.519 120.426 119.800 0.179 0.000 2.437 180 Q HA 0.024 4.362 4.340 -0.003 0.000 0.210 180 Q C 1.550 177.561 176.000 0.018 0.000 0.972 180 Q CA 1.717 57.572 55.803 0.087 0.000 0.903 180 Q CB -1.254 27.528 28.738 0.072 0.000 0.967 180 Q HN 0.474 nan 8.270 nan 0.000 0.486 181 K N -1.468 118.913 120.400 -0.031 0.000 2.536 181 K HA 0.713 5.031 4.320 -0.003 0.000 0.203 181 K C 1.084 177.583 176.600 -0.168 0.000 1.063 181 K CA 0.532 56.775 56.287 -0.073 0.000 1.063 181 K CB 0.215 32.691 32.500 -0.041 0.000 0.843 181 K HN 0.448 nan 8.250 nan 0.000 0.521 182 M N -0.444 119.006 119.600 -0.250 0.000 2.069 182 M HA 0.247 4.725 4.480 -0.003 0.000 0.208 182 M C -0.619 175.554 176.300 -0.212 0.000 1.459 182 M CA 0.198 55.290 55.300 -0.346 0.000 0.992 182 M CB 1.252 33.369 32.600 -0.804 0.000 1.566 182 M HN 0.229 nan 8.290 nan 0.000 0.571 183 D N 1.819 122.127 120.400 -0.155 0.000 2.367 183 D HA 0.032 4.670 4.640 -0.003 0.000 0.255 183 D C 0.905 177.210 176.300 0.009 0.000 1.300 183 D CA 0.504 54.501 54.000 -0.005 0.000 0.959 183 D CB 0.576 41.498 40.800 0.202 0.000 1.064 183 D HN 0.141 nan 8.370 nan 0.000 0.509 184 K N 2.894 123.286 120.400 -0.014 0.000 1.978 184 K HA -0.162 4.156 4.320 -0.003 0.000 0.214 184 K C 1.380 177.985 176.600 0.007 0.000 1.049 184 K CA 1.296 57.575 56.287 -0.013 0.000 0.939 184 K CB 0.004 32.490 32.500 -0.023 0.000 0.721 184 K HN 0.574 nan 8.250 nan 0.000 0.441 185 N N 0.579 119.289 118.700 0.017 0.000 2.467 185 N HA -0.087 4.651 4.740 -0.003 0.000 0.184 185 N C -0.180 175.350 175.510 0.032 0.000 1.106 185 N CA 0.514 53.577 53.050 0.021 0.000 0.892 185 N CB 0.314 38.813 38.487 0.020 0.000 0.969 185 N HN -0.031 nan 8.380 nan 0.000 0.454 186 K N 0.638 121.068 120.400 0.050 0.000 3.299 186 K HA -0.101 4.217 4.320 -0.003 0.000 0.284 186 K C -0.318 176.316 176.600 0.056 0.000 1.235 186 K CA 0.965 57.287 56.287 0.058 0.000 0.833 186 K CB -1.751 30.772 32.500 0.038 0.000 1.330 186 K HN 0.583 nan 8.250 nan 0.000 0.510 187 D N -0.853 119.590 120.400 0.072 0.000 2.328 187 D HA 0.194 4.832 4.640 -0.003 0.000 0.221 187 D C 1.184 177.532 176.300 0.080 0.000 1.072 187 D CA 0.617 54.658 54.000 0.068 0.000 0.850 187 D CB -0.157 40.687 40.800 0.074 0.000 0.922 187 D HN 0.420 nan 8.370 nan 0.000 0.516 188 G N 0.374 109.233 108.800 0.097 0.000 2.155 188 G HA2 -0.235 3.723 3.960 -0.003 0.000 0.257 188 G HA3 -0.235 3.723 3.960 -0.003 0.000 0.257 188 G C -0.081 174.925 174.900 0.175 0.000 0.983 188 G CA 0.373 45.499 45.100 0.044 0.000 0.676 188 G HN 0.432 nan 8.290 nan 0.000 0.528 189 I N 0.388 121.134 120.570 0.293 0.000 2.534 189 I HA 0.556 4.724 4.170 -0.003 0.000 0.288 189 I C -0.427 175.845 176.117 0.258 0.000 1.077 189 I CA -1.170 60.335 61.300 0.341 0.000 1.051 189 I CB 1.949 40.124 38.000 0.292 0.000 1.234 189 I HN -0.047 nan 8.210 nan 0.000 0.425 190 V N 8.172 128.229 119.914 0.239 0.000 2.347 190 V HA 0.534 4.652 4.120 -0.003 0.000 0.280 190 V C 0.381 176.530 176.094 0.091 0.000 1.021 190 V CA -0.095 62.249 62.300 0.073 0.000 0.847 190 V CB 1.837 33.592 31.823 -0.114 0.000 0.990 190 V HN 0.934 nan 8.190 nan 0.000 0.444 191 T N 3.885 118.428 114.554 -0.019 0.000 2.897 191 T HA 0.342 4.690 4.350 -0.003 0.000 0.278 191 T C 0.983 175.594 174.700 -0.148 0.000 0.981 191 T CA -0.443 61.590 62.100 -0.111 0.000 0.973 191 T CB 1.342 70.037 68.868 -0.289 0.000 1.092 191 T HN 0.444 nan 8.240 nan 0.000 0.543 192 L N 0.599 121.496 121.223 -0.544 0.000 2.012 192 L HA -0.030 4.308 4.340 -0.003 0.000 0.210 192 L C 1.938 178.562 176.870 -0.410 0.000 1.073 192 L CA 1.995 56.215 54.840 -1.034 0.000 0.748 192 L CB -1.284 40.158 42.059 -1.028 0.000 0.891 192 L HN 0.710 nan 8.230 nan 0.000 0.431 193 D N -0.578 119.667 120.400 -0.258 0.000 2.144 193 D HA -0.206 4.432 4.640 -0.003 0.000 0.199 193 D C 2.123 178.355 176.300 -0.114 0.000 0.984 193 D CA 1.232 55.139 54.000 -0.156 0.000 0.834 193 D CB 0.103 40.837 40.800 -0.109 0.000 0.955 193 D HN 0.537 nan 8.370 nan 0.000 0.465 194 E N -0.794 119.353 120.200 -0.089 0.000 2.072 194 E HA -0.161 4.187 4.350 -0.003 0.000 0.191 194 E C 1.836 178.425 176.600 -0.018 0.000 0.985 194 E CA 0.519 56.889 56.400 -0.050 0.000 0.801 194 E CB -0.082 29.598 29.700 -0.033 0.000 0.750 194 E HN 0.177 nan 8.360 nan 0.000 0.452 195 F N 0.800 120.671 119.950 -0.132 0.000 2.206 195 F HA -0.065 4.460 4.527 -0.004 0.000 0.298 195 F C 1.689 177.433 175.800 -0.093 0.000 1.090 195 F CA 0.984 58.940 58.000 -0.072 0.000 1.323 195 F CB -0.100 38.964 39.000 0.106 0.000 1.028 195 F HN -0.017 nan 8.300 nan 0.000 0.492 196 L N -0.007 121.091 121.223 -0.209 0.000 1.961 196 L HA -0.222 4.116 4.340 -0.003 0.000 0.210 196 L C 2.446 179.170 176.870 -0.244 0.000 1.072 196 L CA 1.977 56.641 54.840 -0.293 0.000 0.749 196 L CB -0.830 41.075 42.059 -0.258 0.000 0.889 196 L HN 0.063 nan 8.230 nan 0.000 0.432 197 E N -0.725 119.377 120.200 -0.165 0.000 2.153 197 E HA -0.218 4.130 4.350 -0.003 0.000 0.194 197 E C 2.326 178.846 176.600 -0.134 0.000 0.988 197 E CA 1.264 57.590 56.400 -0.122 0.000 0.811 197 E CB 0.029 29.677 29.700 -0.087 0.000 0.746 197 E HN 0.234 nan 8.360 nan 0.000 0.466 198 S N -0.852 114.750 115.700 -0.164 0.000 2.383 198 S HA -0.142 4.326 4.470 -0.003 0.000 0.227 198 S C 1.892 176.378 174.600 -0.190 0.000 1.026 198 S CA 1.008 59.109 58.200 -0.165 0.000 0.981 198 S CB -0.139 62.956 63.200 -0.174 0.000 0.818 198 S HN 0.434 nan 8.310 nan 0.000 0.472 199 C N 1.739 120.871 119.300 -0.280 0.000 2.485 199 C HA 0.109 4.567 4.460 -0.003 0.000 0.278 199 C C 2.697 177.595 174.990 -0.154 0.000 1.356 199 C CA -0.095 58.771 59.018 -0.253 0.000 1.747 199 C CB -0.942 26.550 27.740 -0.413 0.000 2.001 199 C HN 0.610 nan 8.230 nan 0.000 0.501 200 Q N 1.344 121.057 119.800 -0.144 0.000 2.170 200 Q HA -0.174 4.164 4.340 -0.003 0.000 0.203 200 Q C 1.634 177.595 176.000 -0.066 0.000 0.976 200 Q CA 1.259 57.009 55.803 -0.089 0.000 0.858 200 Q CB -0.511 28.181 28.738 -0.077 0.000 0.907 200 Q HN 0.735 nan 8.270 nan 0.000 0.433 201 E N 1.071 121.227 120.200 -0.073 0.000 2.268 201 E HA -0.077 4.271 4.350 -0.003 0.000 0.195 201 E C 0.423 176.998 176.600 -0.043 0.000 0.995 201 E CA 0.123 56.491 56.400 -0.053 0.000 0.836 201 E CB 0.100 29.766 29.700 -0.057 0.000 0.763 201 E HN 0.248 nan 8.360 nan 0.000 0.491 202 D N 0.938 121.309 120.400 -0.049 0.000 2.374 202 D HA 0.004 4.642 4.640 -0.003 0.000 0.240 202 D C 0.074 176.365 176.300 -0.014 0.000 1.229 202 D CA 0.206 54.188 54.000 -0.030 0.000 0.895 202 D CB 0.647 41.428 40.800 -0.032 0.000 1.046 202 D HN 0.187 nan 8.370 nan 0.000 0.498 203 D N 2.508 122.904 120.400 -0.007 0.000 2.407 203 D HA -0.124 4.514 4.640 -0.003 0.000 0.234 203 D C 1.206 177.513 176.300 0.010 0.000 1.029 203 D CA 1.287 55.288 54.000 0.000 0.000 0.937 203 D CB -0.653 40.148 40.800 0.001 0.000 0.882 203 D HN 0.644 nan 8.370 nan 0.000 0.531 204 N N -1.562 117.148 118.700 0.016 0.000 2.297 204 N HA 0.366 5.104 4.740 -0.003 0.000 0.247 204 N C 2.031 177.563 175.510 0.036 0.000 1.138 204 N CA 0.840 53.906 53.050 0.027 0.000 0.813 204 N CB -0.210 38.295 38.487 0.030 0.000 1.496 204 N HN 0.888 nan 8.380 nan 0.000 0.480 205 I N -0.339 120.251 120.570 0.033 0.000 3.164 205 I HA 0.333 4.501 4.170 -0.003 0.000 0.278 205 I C 2.244 178.379 176.117 0.031 0.000 1.320 205 I CA 1.859 63.184 61.300 0.042 0.000 1.422 205 I CB -1.113 36.907 38.000 0.033 0.000 1.066 205 I HN 0.545 nan 8.210 nan 0.000 0.503 206 M N -1.390 118.223 119.600 0.022 0.000 2.534 206 M HA 0.212 4.690 4.480 -0.003 0.000 0.263 206 M C 2.097 178.423 176.300 0.043 0.000 1.152 206 M CA 0.997 56.309 55.300 0.020 0.000 1.145 206 M CB 0.139 32.741 32.600 0.002 0.000 1.333 206 M HN 0.373 nan 8.290 nan 0.000 0.477 207 R N -0.830 119.699 120.500 0.048 0.000 2.127 207 R HA 0.126 4.464 4.340 -0.003 0.000 0.217 207 R C 1.867 178.224 176.300 0.096 0.000 1.074 207 R CA 1.343 57.482 56.100 0.065 0.000 0.991 207 R CB -0.278 30.053 30.300 0.051 0.000 0.895 207 R HN 0.311 nan 8.270 nan 0.000 0.450 208 S N 0.396 116.147 115.700 0.085 0.000 2.392 208 S HA -0.162 4.305 4.470 -0.003 0.000 0.232 208 S C 1.615 176.322 174.600 0.178 0.000 1.041 208 S CA 1.312 59.568 58.200 0.094 0.000 1.026 208 S CB -0.188 63.061 63.200 0.083 0.000 0.845 208 S HN 0.290 nan 8.310 nan 0.000 0.465 209 L N 0.196 121.526 121.223 0.180 0.000 2.298 209 L HA 0.063 4.401 4.340 -0.003 0.000 0.209 209 L C 2.537 179.524 176.870 0.194 0.000 1.084 209 L CA 0.733 55.705 54.840 0.219 0.000 0.816 209 L CB -0.287 41.841 42.059 0.116 0.000 0.967 209 L HN 0.314 nan 8.230 nan 0.000 0.460 210 Q N 0.019 119.894 119.800 0.126 0.000 2.226 210 Q HA -0.038 4.300 4.340 -0.003 0.000 0.199 210 Q C 2.635 178.636 176.000 0.003 0.000 0.945 210 Q CA 1.177 56.995 55.803 0.026 0.000 0.861 210 Q CB -0.208 28.542 28.738 0.020 0.000 0.953 210 Q HN 0.464 nan 8.270 nan 0.000 0.490 211 L N 0.977 122.288 121.223 0.147 0.000 2.064 211 L HA -0.208 4.130 4.340 -0.003 0.000 0.216 211 L C 2.215 179.163 176.870 0.130 0.000 1.077 211 L CA 2.600 57.538 54.840 0.163 0.000 0.766 211 L CB -1.685 40.499 42.059 0.208 0.000 0.890 211 L HN 0.550 nan 8.230 nan 0.000 0.435 212 F N -1.905 118.056 119.950 0.019 0.000 2.728 212 F HA 0.627 5.151 4.527 -0.004 0.000 0.314 212 F C 0.955 176.772 175.800 0.028 0.000 1.094 212 F CA 0.195 58.209 58.000 0.023 0.000 1.217 212 F CB -0.772 38.243 39.000 0.025 0.000 1.056 212 F HN 0.322 nan 8.300 nan 0.000 0.577 213 Q N 1.964 121.639 119.800 -0.209 0.000 2.349 213 Q HA 0.526 4.864 4.340 -0.003 0.000 0.254 213 Q C -1.528 174.477 176.000 0.008 0.000 0.980 213 Q CA -0.467 55.248 55.803 -0.147 0.000 0.924 213 Q CB 0.129 28.685 28.738 -0.303 0.000 1.209 213 Q HN 0.638 nan 8.270 nan 0.000 0.445 214 N N 0.292 119.033 118.700 0.068 0.000 2.249 214 N HA 0.693 5.431 4.740 -0.003 0.000 0.296 214 N C -0.345 175.195 175.510 0.050 0.000 1.051 214 N CA -0.095 52.990 53.050 0.059 0.000 0.815 214 N CB 1.918 40.434 38.487 0.048 0.000 1.487 214 N HN 0.664 nan 8.380 nan 0.000 0.475 215 V N 0.000 119.916 119.914 0.004 0.000 2.409 215 V HA 0.000 4.118 4.120 -0.003 0.000 0.244 215 V CA 0.000 62.264 62.300 -0.061 0.000 1.235 215 V CB 0.000 31.677 31.823 -0.244 0.000 1.184 215 V HN 0.000 nan 8.190 nan 0.000 0.556