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 2hgq_1_G DATA FIRST_RESID 1 DATA SEQUENCE MPLDVALKRK YYEEVRPELI RRFGYQNVWE VPRLEKVVIN QGLGEAKEDA DATA SEQUENCE RILEKAAQEL ALITGQKPAV TRAKKSISNF KLRKGMPIGL RVTLRRDRMW DATA SEQUENCE IFLEKLLNVA LPRIRDFRGL NPNSFDGRGN YNLGLREQLI FPEITYDMVD DATA SEQUENCE ALRGMDIAVV TTAETDEEAR ALLELLGFPF RK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.287 176.300 -0.021 0.000 1.140 1 M CA 0.000 55.284 55.300 -0.026 0.000 0.988 1 M CB 0.000 32.585 32.600 -0.024 0.000 1.302 2 P HA -0.120 nan 4.420 nan 0.000 0.226 2 P C 1.541 178.841 177.300 -0.001 0.000 1.146 2 P CA 1.075 64.173 63.100 -0.003 0.000 0.773 2 P CB -0.193 31.509 31.700 0.003 0.000 0.772 3 L N 0.997 122.218 121.223 -0.003 0.000 1.933 3 L HA -0.177 4.163 4.340 0.000 0.000 0.220 3 L C 1.903 178.774 176.870 0.002 0.000 1.078 3 L CA 2.180 57.022 54.840 0.004 0.000 0.773 3 L CB -0.957 41.105 42.059 0.004 0.000 0.890 3 L HN -0.111 nan 8.230 nan 0.000 0.434 4 D N -0.576 119.816 120.400 -0.012 0.000 2.263 4 D HA -0.158 4.482 4.640 0.000 0.000 0.208 4 D C 2.239 178.502 176.300 -0.061 0.000 0.971 4 D CA 1.241 55.219 54.000 -0.037 0.000 0.867 4 D CB 0.001 40.775 40.800 -0.045 0.000 0.929 4 D HN 0.310 nan 8.370 nan 0.000 0.492 5 V N 2.139 122.036 119.914 -0.029 0.000 2.214 5 V HA -0.317 3.803 4.120 0.000 0.000 0.245 5 V C 2.757 178.857 176.094 0.009 0.000 1.047 5 V CA 2.175 64.474 62.300 -0.001 0.000 0.998 5 V CB -0.914 30.917 31.823 0.015 0.000 0.633 5 V HN 0.208 nan 8.190 nan 0.000 0.446 6 A N -0.674 122.153 122.820 0.011 0.000 1.927 6 A HA -0.247 4.073 4.320 0.000 0.000 0.220 6 A C 2.206 179.796 177.584 0.011 0.000 1.185 6 A CA 2.296 54.342 52.037 0.015 0.000 0.639 6 A CB -0.698 18.312 19.000 0.017 0.000 0.820 6 A HN 0.501 nan 8.150 nan 0.000 0.451 7 L N -0.858 120.364 121.223 -0.002 0.000 1.957 7 L HA -0.297 4.043 4.340 0.000 0.000 0.228 7 L C 2.767 179.512 176.870 -0.208 0.000 1.086 7 L CA 2.164 56.995 54.840 -0.014 0.000 0.796 7 L CB -0.508 41.517 42.059 -0.057 0.000 0.900 7 L HN 0.341 nan 8.230 nan 0.000 0.439 8 K N 0.263 120.416 120.400 -0.412 0.000 2.089 8 K HA -0.258 4.062 4.320 0.000 0.000 0.210 8 K C 2.083 178.744 176.600 0.102 0.000 1.048 8 K CA 1.642 57.746 56.287 -0.304 0.000 0.926 8 K CB -0.457 32.034 32.500 -0.015 0.000 0.714 8 K HN 0.211 nan 8.250 nan 0.000 0.448 9 R N 0.546 121.104 120.500 0.097 0.000 2.179 9 R HA -0.216 4.124 4.340 0.000 0.000 0.238 9 R C 2.055 178.193 176.300 -0.270 0.000 1.119 9 R CA 2.466 58.589 56.100 0.038 0.000 0.915 9 R CB -0.138 30.169 30.300 0.011 0.000 0.870 9 R HN 0.093 nan 8.270 nan 0.000 0.432 10 K N -0.214 120.129 120.400 -0.094 0.000 2.002 10 K HA -0.169 4.151 4.320 0.000 0.000 0.209 10 K C 2.168 178.789 176.600 0.034 0.000 1.048 10 K CA 1.483 57.728 56.287 -0.070 0.000 0.930 10 K CB -1.168 31.356 32.500 0.041 0.000 0.714 10 K HN 0.271 nan 8.250 nan 0.000 0.438 11 Y N 1.161 121.442 120.300 -0.031 0.000 2.003 11 Y HA -0.335 4.215 4.550 -0.000 0.000 0.261 11 Y C 2.641 178.569 175.900 0.047 0.000 1.211 11 Y CA 1.888 60.011 58.100 0.038 0.000 1.098 11 Y CB -1.723 36.809 38.460 0.120 0.000 0.925 11 Y HN 0.351 nan 8.280 nan 0.000 0.498 12 Y N 0.129 120.580 120.300 0.252 0.000 2.133 12 Y HA -0.109 4.441 4.550 0.000 0.000 0.287 12 Y C 2.116 178.056 175.900 0.067 0.000 1.134 12 Y CA 1.350 59.532 58.100 0.136 0.000 1.133 12 Y CB -1.292 37.225 38.460 0.094 0.000 0.987 12 Y HN 0.163 nan 8.280 nan 0.000 0.502 13 E N 0.211 119.735 120.200 -1.127 0.000 2.108 13 E HA -0.284 4.066 4.350 0.000 0.000 0.203 13 E C 2.245 178.727 176.600 -0.195 0.000 1.022 13 E CA 1.990 57.948 56.400 -0.738 0.000 0.823 13 E CB -0.219 29.047 29.700 -0.723 0.000 0.744 13 E HN 0.685 nan 8.360 nan 0.000 0.456 14 E N 0.585 120.708 120.200 -0.128 0.000 2.042 14 E HA -0.116 4.234 4.350 0.000 0.000 0.189 14 E C 2.315 178.923 176.600 0.014 0.000 0.974 14 E CA 1.457 57.833 56.400 -0.041 0.000 0.806 14 E CB -0.181 29.498 29.700 -0.035 0.000 0.769 14 E HN 0.231 nan 8.360 nan 0.000 0.451 15 V N 0.835 120.776 119.914 0.044 0.000 2.370 15 V HA -0.249 3.871 4.120 0.000 0.000 0.252 15 V C 2.738 178.886 176.094 0.089 0.000 1.068 15 V CA 2.006 64.350 62.300 0.073 0.000 1.061 15 V CB -0.991 30.899 31.823 0.112 0.000 0.656 15 V HN 0.105 nan 8.190 nan 0.000 0.455 16 R N 1.772 122.342 120.500 0.116 0.000 2.221 16 R HA -0.108 4.232 4.340 0.000 0.000 0.215 16 R C 0.551 176.900 176.300 0.082 0.000 1.092 16 R CA 2.688 58.862 56.100 0.123 0.000 0.858 16 R CB -2.038 28.365 30.300 0.171 0.000 0.791 16 R HN 0.495 nan 8.270 nan 0.000 0.442 17 P HA -0.246 nan 4.420 nan 0.000 0.220 17 P C 1.145 178.471 177.300 0.043 0.000 1.155 17 P CA 1.493 64.617 63.100 0.041 0.000 0.880 17 P CB -0.277 31.435 31.700 0.021 0.000 0.790 18 E N 0.177 120.402 120.200 0.042 0.000 2.059 18 E HA -0.221 4.129 4.350 0.000 0.000 0.237 18 E C 2.046 178.683 176.600 0.061 0.000 1.023 18 E CA 1.749 58.174 56.400 0.042 0.000 0.918 18 E CB -1.068 28.658 29.700 0.043 0.000 0.824 18 E HN 0.098 nan 8.360 nan 0.000 0.534 19 L N 1.168 122.441 121.223 0.083 0.000 2.131 19 L HA -0.142 4.198 4.340 0.000 0.000 0.210 19 L C 2.530 179.475 176.870 0.125 0.000 1.092 19 L CA 0.847 55.760 54.840 0.122 0.000 0.759 19 L CB -0.724 41.407 42.059 0.120 0.000 0.903 19 L HN 0.289 nan 8.230 nan 0.000 0.435 20 I N -0.153 120.474 120.570 0.095 0.000 2.151 20 I HA -0.441 3.729 4.170 0.000 0.000 0.236 20 I C 2.646 178.814 176.117 0.086 0.000 1.000 20 I CA 1.934 63.284 61.300 0.083 0.000 1.285 20 I CB -0.438 37.597 38.000 0.059 0.000 0.994 20 I HN 0.309 nan 8.210 nan 0.000 0.396 21 R N 0.124 120.663 120.500 0.065 0.000 2.161 21 R HA -0.058 4.282 4.340 0.000 0.000 0.213 21 R C 2.122 178.432 176.300 0.016 0.000 1.055 21 R CA 0.877 57.014 56.100 0.062 0.000 0.996 21 R CB -0.540 29.796 30.300 0.060 0.000 0.901 21 R HN 0.457 nan 8.270 nan 0.000 0.456 22 R N -1.255 119.263 120.500 0.030 0.000 2.178 22 R HA -0.218 4.122 4.340 0.000 0.000 0.257 22 R C 0.812 177.050 176.300 -0.103 0.000 1.163 22 R CA 2.240 58.331 56.100 -0.014 0.000 0.981 22 R CB -0.486 29.876 30.300 0.103 0.000 0.878 22 R HN 0.280 nan 8.270 nan 0.000 0.454 23 F N -1.045 118.887 119.950 -0.030 0.000 2.754 23 F HA 0.391 4.918 4.527 -0.000 0.000 0.316 23 F C 2.196 177.997 175.800 0.002 0.000 0.959 23 F CA 0.291 58.275 58.000 -0.026 0.000 1.148 23 F CB 0.173 39.172 39.000 -0.002 0.000 0.951 23 F HN 0.178 nan 8.300 nan 0.000 0.625 24 G N -0.830 108.104 108.800 0.224 0.000 2.942 24 G HA2 -0.272 3.688 3.960 0.000 0.000 0.199 24 G HA3 -0.272 3.688 3.960 0.000 0.000 0.199 24 G C 0.159 175.185 174.900 0.210 0.000 1.440 24 G CA 1.238 46.443 45.100 0.174 0.000 0.815 24 G HN 0.493 nan 8.290 nan 0.000 0.675 25 Y N -0.502 119.778 120.300 -0.033 0.000 4.629 25 Y HA -0.225 4.325 4.550 -0.000 0.000 0.247 25 Y C 1.812 177.643 175.900 -0.116 0.000 1.106 25 Y CA 0.678 58.735 58.100 -0.071 0.000 2.131 25 Y CB -1.197 37.238 38.460 -0.041 0.000 1.614 25 Y HN 0.523 nan 8.280 nan 0.000 0.714 26 Q N 1.017 120.761 119.800 -0.092 0.000 2.063 26 Q HA 0.009 4.349 4.340 0.000 0.000 0.194 26 Q C 0.938 176.522 176.000 -0.693 0.000 0.974 26 Q CA 1.371 57.014 55.803 -0.266 0.000 0.827 26 Q CB 0.328 28.990 28.738 -0.127 0.000 0.902 26 Q HN 0.452 nan 8.270 nan 0.000 0.462 27 N N -1.166 116.996 118.700 -0.898 0.000 3.721 27 N HA -0.080 4.660 4.740 0.000 0.000 0.122 27 N C -0.791 174.137 175.510 -0.970 0.000 0.915 27 N CA 0.489 52.870 53.050 -1.116 0.000 3.012 27 N CB 0.024 37.365 38.487 -1.909 0.000 1.323 27 N HN 0.116 nan 8.380 nan 0.000 0.795 28 V N 0.153 119.799 119.914 -0.446 0.000 3.919 28 V HA -0.290 3.830 4.120 0.000 0.000 0.203 28 V C 1.121 177.176 176.094 -0.066 0.000 0.540 28 V CA 1.612 63.804 62.300 -0.180 0.000 0.950 28 V CB -1.846 29.922 31.823 -0.093 0.000 1.024 28 V HN 0.480 nan 8.190 nan 0.000 1.096 29 W N 0.185 121.504 121.300 0.032 0.000 1.779 29 W HA 0.321 4.981 4.660 -0.000 0.000 0.409 29 W C 1.357 177.890 176.519 0.023 0.000 1.812 29 W CA -0.948 56.410 57.345 0.022 0.000 1.994 29 W CB -0.118 29.353 29.460 0.018 0.000 1.415 29 W HN 0.264 nan 8.180 nan 0.000 0.745 30 E N 0.675 121.057 120.200 0.305 0.000 3.400 30 E HA 0.057 4.407 4.350 0.000 0.000 0.290 30 E C -0.135 176.560 176.600 0.157 0.000 1.464 30 E CA 0.083 56.577 56.400 0.156 0.000 1.555 30 E CB -0.611 29.142 29.700 0.088 0.000 1.262 30 E HN -0.013 nan 8.360 nan 0.000 0.452 31 V N 2.451 122.470 119.914 0.176 0.000 2.233 31 V HA 0.234 4.354 4.120 0.000 0.000 0.261 31 V C -2.259 173.900 176.094 0.109 0.000 1.076 31 V CA -1.203 61.185 62.300 0.147 0.000 1.001 31 V CB 0.077 31.997 31.823 0.161 0.000 1.206 31 V HN 0.237 nan 8.190 nan 0.000 0.468 32 P HA 0.498 nan 4.420 nan 0.000 0.271 32 P C -0.660 176.683 177.300 0.071 0.000 1.546 32 P CA -0.573 62.575 63.100 0.081 0.000 1.245 32 P CB 1.677 33.416 31.700 0.064 0.000 1.140 33 R N 2.901 123.438 120.500 0.063 0.000 2.541 33 R HA 0.805 5.145 4.340 0.000 0.000 0.254 33 R C -0.312 176.012 176.300 0.041 0.000 1.130 33 R CA -0.894 55.228 56.100 0.037 0.000 1.152 33 R CB 0.030 30.325 30.300 -0.009 0.000 1.222 33 R HN 0.182 nan 8.270 nan 0.000 0.579 34 L N -2.065 119.191 121.223 0.056 0.000 2.386 34 L HA 0.610 4.950 4.340 0.000 0.000 0.271 34 L C -0.564 176.487 176.870 0.302 0.000 0.993 34 L CA -0.832 54.111 54.840 0.172 0.000 0.819 34 L CB 1.682 43.900 42.059 0.265 0.000 1.294 34 L HN 0.790 nan 8.230 nan 0.000 0.414 35 E N 2.580 122.955 120.200 0.291 0.000 2.317 35 E HA 0.453 4.803 4.350 0.000 0.000 0.270 35 E C -0.996 175.785 176.600 0.302 0.000 0.885 35 E CA -0.871 55.760 56.400 0.384 0.000 0.760 35 E CB 2.145 31.918 29.700 0.122 0.000 1.227 35 E HN 0.696 nan 8.360 nan 0.000 0.434 36 K N 0.320 120.946 120.400 0.377 0.000 7.194 36 K HA -0.180 4.140 4.320 0.000 0.000 0.590 36 K C -2.028 174.479 176.600 -0.154 0.000 2.578 36 K CA 1.040 57.353 56.287 0.043 0.000 2.000 36 K CB -0.817 31.703 32.500 0.033 0.000 1.952 36 K HN 0.209 nan 8.250 nan 0.000 0.278 37 V N 4.054 123.814 119.914 -0.256 0.000 2.567 37 V HA 0.481 4.601 4.120 0.000 0.000 0.298 37 V C -0.112 175.803 176.094 -0.299 0.000 1.047 37 V CA -0.496 61.616 62.300 -0.314 0.000 0.880 37 V CB 1.430 32.989 31.823 -0.439 0.000 1.009 37 V HN 0.931 nan 8.190 nan 0.000 0.429 38 V N 2.804 122.558 119.914 -0.268 0.000 2.785 38 V HA 0.818 4.938 4.120 0.000 0.000 0.300 38 V C -0.440 175.472 176.094 -0.304 0.000 1.062 38 V CA -0.470 61.683 62.300 -0.245 0.000 1.029 38 V CB 1.357 33.066 31.823 -0.190 0.000 1.024 38 V HN 0.646 nan 8.190 nan 0.000 0.477 39 I N 2.319 122.730 120.570 -0.264 0.000 2.686 39 I HA 0.547 4.717 4.170 0.000 0.000 0.295 39 I C -0.346 175.664 176.117 -0.179 0.000 1.114 39 I CA -0.466 60.678 61.300 -0.260 0.000 1.038 39 I CB 1.822 39.652 38.000 -0.284 0.000 1.238 39 I HN 0.908 nan 8.210 nan 0.000 0.420 40 N N 3.304 121.915 118.700 -0.149 0.000 2.262 40 N HA 0.696 5.436 4.740 0.000 0.000 0.295 40 N C -1.532 173.941 175.510 -0.062 0.000 1.161 40 N CA -0.407 52.587 53.050 -0.094 0.000 0.767 40 N CB 2.366 40.804 38.487 -0.081 0.000 1.499 40 N HN 0.689 nan 8.380 nan 0.000 0.476 41 Q N 0.496 120.271 119.800 -0.041 0.000 2.501 41 Q HA 0.375 4.715 4.340 0.000 0.000 0.288 41 Q C -0.036 175.956 176.000 -0.014 0.000 1.051 41 Q CA -0.590 55.200 55.803 -0.022 0.000 0.788 41 Q CB 1.293 30.018 28.738 -0.021 0.000 1.469 41 Q HN 0.696 nan 8.270 nan 0.000 0.416 42 G N 2.224 111.021 108.800 -0.005 0.000 2.823 42 G HA2 -0.137 3.823 3.960 0.000 0.000 0.224 42 G HA3 -0.137 3.823 3.960 0.000 0.000 0.224 42 G C -0.024 174.873 174.900 -0.004 0.000 0.795 42 G CA 0.564 45.663 45.100 -0.001 0.000 1.579 42 G HN 0.669 nan 8.290 nan 0.000 0.568 43 L N -1.234 119.984 121.223 -0.008 0.000 4.687 43 L HA -0.207 4.133 4.340 0.000 0.000 0.584 43 L C 1.931 178.797 176.870 -0.007 0.000 0.994 43 L CA 1.040 55.874 54.840 -0.010 0.000 0.456 43 L CB -0.446 41.607 42.059 -0.011 0.000 0.318 43 L HN 0.382 nan 8.230 nan 0.000 1.173 44 G N 3.390 112.185 108.800 -0.009 0.000 2.661 44 G HA2 -0.361 3.599 3.960 0.000 0.000 0.224 44 G HA3 -0.361 3.599 3.960 0.000 0.000 0.224 44 G C 1.101 175.999 174.900 -0.004 0.000 1.114 44 G CA 1.032 46.129 45.100 -0.006 0.000 0.751 44 G HN 0.983 nan 8.290 nan 0.000 0.609 45 E N 0.477 120.675 120.200 -0.004 0.000 2.267 45 E HA 0.056 4.406 4.350 0.000 0.000 0.197 45 E C 2.273 178.874 176.600 0.001 0.000 0.998 45 E CA 0.864 57.263 56.400 -0.002 0.000 0.830 45 E CB -0.379 29.319 29.700 -0.003 0.000 0.751 45 E HN 0.390 nan 8.360 nan 0.000 0.491 46 A N 2.044 124.864 122.820 0.001 0.000 2.264 46 A HA -0.102 4.218 4.320 0.000 0.000 0.207 46 A C 1.130 178.716 177.584 0.004 0.000 1.196 46 A CA 0.664 52.703 52.037 0.003 0.000 0.778 46 A CB -0.766 18.235 19.000 0.002 0.000 0.779 46 A HN 0.470 nan 8.150 nan 0.000 0.483 47 K N -0.347 120.055 120.400 0.002 0.000 2.188 47 K HA 0.141 4.461 4.320 0.000 0.000 0.246 47 K C 0.283 176.886 176.600 0.004 0.000 1.026 47 K CA 0.760 57.049 56.287 0.003 0.000 0.871 47 K CB 0.288 32.789 32.500 0.001 0.000 1.042 47 K HN 0.181 nan 8.250 nan 0.000 0.509 48 E N -0.693 119.510 120.200 0.004 0.000 2.614 48 E HA -0.029 4.321 4.350 0.000 0.000 0.192 48 E C -0.725 175.877 176.600 0.004 0.000 0.930 48 E CA 0.046 56.449 56.400 0.005 0.000 1.346 48 E CB 0.436 30.139 29.700 0.006 0.000 1.252 48 E HN 0.839 nan 8.360 nan 0.000 0.647 49 D N 0.056 120.458 120.400 0.003 0.000 4.486 49 D HA -0.359 4.281 4.640 0.000 0.000 0.134 49 D C 1.206 177.508 176.300 0.003 0.000 0.739 49 D CA 2.141 56.142 54.000 0.002 0.000 1.119 49 D CB -1.533 39.268 40.800 0.002 0.000 0.594 49 D HN 0.277 nan 8.370 nan 0.000 0.569 50 A N 1.199 124.021 122.820 0.003 0.000 1.863 50 A HA -0.305 4.015 4.320 0.000 0.000 0.218 50 A C 2.000 179.588 177.584 0.005 0.000 1.233 50 A CA 3.811 55.850 52.037 0.004 0.000 0.655 50 A CB -0.669 18.333 19.000 0.004 0.000 0.839 50 A HN 0.480 nan 8.150 nan 0.000 0.454 51 R N -0.285 120.219 120.500 0.006 0.000 2.401 51 R HA -0.073 4.267 4.340 0.000 0.000 0.198 51 R C 1.958 178.263 176.300 0.009 0.000 0.980 51 R CA 1.922 58.028 56.100 0.009 0.000 0.839 51 R CB -1.064 29.242 30.300 0.009 0.000 0.717 51 R HN 0.562 nan 8.270 nan 0.000 0.464 52 I N 0.868 121.443 120.570 0.009 0.000 2.657 52 I HA -0.235 3.935 4.170 0.000 0.000 0.261 52 I C 1.604 177.724 176.117 0.005 0.000 1.212 52 I CA 0.711 62.016 61.300 0.008 0.000 1.453 52 I CB -0.369 37.637 38.000 0.009 0.000 1.092 52 I HN 0.133 nan 8.210 nan 0.000 0.452 53 L N 0.475 121.700 121.223 0.004 0.000 2.005 53 L HA -0.174 4.166 4.340 0.000 0.000 0.207 53 L C 2.418 179.289 176.870 0.002 0.000 1.072 53 L CA 1.741 56.581 54.840 0.001 0.000 0.744 53 L CB -0.869 41.190 42.059 0.001 0.000 0.895 53 L HN 0.061 nan 8.230 nan 0.000 0.433 54 E N -0.492 119.710 120.200 0.004 0.000 2.118 54 E HA -0.197 4.153 4.350 0.000 0.000 0.195 54 E C 2.196 178.799 176.600 0.005 0.000 0.992 54 E CA 0.850 57.253 56.400 0.005 0.000 0.804 54 E CB -0.145 29.559 29.700 0.007 0.000 0.741 54 E HN 0.110 nan 8.360 nan 0.000 0.458 55 K N 0.087 120.491 120.400 0.006 0.000 2.057 55 K HA -0.026 4.294 4.320 0.000 0.000 0.207 55 K C 2.001 178.601 176.600 -0.001 0.000 1.049 55 K CA 1.178 57.468 56.287 0.005 0.000 0.931 55 K CB -0.525 31.979 32.500 0.007 0.000 0.714 55 K HN 0.165 nan 8.250 nan 0.000 0.440 56 A N 1.225 124.044 122.820 -0.002 0.000 1.948 56 A HA -0.196 4.124 4.320 0.000 0.000 0.220 56 A C 2.318 179.900 177.584 -0.004 0.000 1.177 56 A CA 2.297 54.331 52.037 -0.005 0.000 0.636 56 A CB -0.667 18.330 19.000 -0.006 0.000 0.815 56 A HN 0.361 nan 8.150 nan 0.000 0.449 57 A N -0.883 121.936 122.820 -0.001 0.000 1.836 57 A HA -0.274 4.046 4.320 0.000 0.000 0.215 57 A C 1.980 179.566 177.584 0.003 0.000 1.214 57 A CA 1.969 54.007 52.037 0.001 0.000 0.636 57 A CB -1.118 17.883 19.000 0.002 0.000 0.847 57 A HN 0.595 nan 8.150 nan 0.000 0.451 58 Q N -0.332 119.471 119.800 0.005 0.000 2.066 58 Q HA -0.374 3.966 4.340 0.000 0.000 0.216 58 Q C 2.056 178.061 176.000 0.007 0.000 1.035 58 Q CA 2.835 58.642 55.803 0.007 0.000 0.897 58 Q CB -0.582 28.160 28.738 0.006 0.000 1.010 58 Q HN 0.934 nan 8.270 nan 0.000 0.416 59 E N 0.281 120.482 120.200 0.002 0.000 2.021 59 E HA -0.232 4.118 4.350 0.000 0.000 0.200 59 E C 2.020 178.629 176.600 0.015 0.000 1.015 59 E CA 1.390 57.792 56.400 0.004 0.000 0.824 59 E CB -0.516 29.181 29.700 -0.006 0.000 0.762 59 E HN 0.200 nan 8.360 nan 0.000 0.454 60 L N 1.179 122.405 121.223 0.006 0.000 2.051 60 L HA -0.269 4.071 4.340 0.000 0.000 0.214 60 L C 2.599 179.480 176.870 0.018 0.000 1.076 60 L CA 2.020 56.861 54.840 0.002 0.000 0.758 60 L CB -1.624 40.429 42.059 -0.011 0.000 0.890 60 L HN 0.385 nan 8.230 nan 0.000 0.433 61 A N -0.167 122.664 122.820 0.017 0.000 1.873 61 A HA -0.259 4.061 4.320 0.000 0.000 0.211 61 A C 2.166 179.774 177.584 0.039 0.000 1.218 61 A CA 1.809 53.860 52.037 0.024 0.000 0.659 61 A CB -1.175 17.835 19.000 0.017 0.000 0.853 61 A HN 0.303 nan 8.150 nan 0.000 0.466 62 L N -1.095 120.148 121.223 0.035 0.000 2.189 62 L HA -0.179 4.161 4.340 0.000 0.000 0.214 62 L C 2.237 179.143 176.870 0.060 0.000 1.097 62 L CA 1.474 56.336 54.840 0.037 0.000 0.764 62 L CB -0.624 41.450 42.059 0.027 0.000 0.900 62 L HN 0.505 nan 8.230 nan 0.000 0.436 63 I N -1.627 118.996 120.570 0.089 0.000 2.133 63 I HA -0.226 3.944 4.170 0.000 0.000 0.238 63 I C 1.950 178.257 176.117 0.317 0.000 1.074 63 I CA 1.958 63.367 61.300 0.182 0.000 1.342 63 I CB -0.045 38.059 38.000 0.174 0.000 1.053 63 I HN 0.272 nan 8.210 nan 0.000 0.404 64 T N -1.045 113.633 114.554 0.208 0.000 3.407 64 T HA 0.400 4.750 4.350 0.000 0.000 0.308 64 T C 0.098 174.853 174.700 0.092 0.000 0.919 64 T CA 0.298 62.538 62.100 0.233 0.000 0.960 64 T CB -0.695 68.217 68.868 0.073 0.000 1.193 64 T HN 0.616 nan 8.240 nan 0.000 0.568 65 G N 2.369 111.204 108.800 0.059 0.000 2.780 65 G HA2 0.076 4.036 3.960 0.000 0.000 0.364 65 G HA3 0.076 4.036 3.960 0.000 0.000 0.364 65 G C -0.631 174.273 174.900 0.006 0.000 1.045 65 G CA 0.048 45.165 45.100 0.029 0.000 1.202 65 G HN 0.769 nan 8.290 nan 0.000 0.534 66 Q N -0.607 119.195 119.800 0.004 0.000 3.513 66 Q HA 0.289 4.629 4.340 0.000 0.000 0.135 66 Q C -0.941 175.056 176.000 -0.004 0.000 0.971 66 Q CA -0.093 55.707 55.803 -0.006 0.000 1.273 66 Q CB 0.154 28.880 28.738 -0.020 0.000 1.565 66 Q HN 1.317 nan 8.270 nan 0.000 0.600 67 K N 3.610 124.009 120.400 -0.002 0.000 2.668 67 K HA 0.619 4.939 4.320 0.000 0.000 0.246 67 K C -2.821 173.778 176.600 -0.002 0.000 0.976 67 K CA -1.748 54.538 56.287 -0.001 0.000 0.902 67 K CB 1.705 34.208 32.500 0.005 0.000 1.172 67 K HN 0.144 nan 8.250 nan 0.000 0.452 68 P HA -0.272 nan 4.420 nan 0.000 0.270 68 P C -0.580 176.718 177.300 -0.002 0.000 1.149 68 P CA 0.833 63.930 63.100 -0.005 0.000 0.752 68 P CB 0.574 32.271 31.700 -0.005 0.000 0.751 69 A N 3.063 125.882 122.820 -0.003 0.000 3.778 69 A HA 0.572 4.892 4.320 0.000 0.000 0.156 69 A C -0.337 177.246 177.584 -0.001 0.000 1.681 69 A CA 0.003 52.039 52.037 -0.001 0.000 1.240 69 A CB 0.307 19.305 19.000 -0.002 0.000 1.750 69 A HN 0.306 nan 8.150 nan 0.000 0.675 70 V N 0.835 120.748 119.914 -0.001 0.000 2.383 70 V HA 0.536 4.656 4.120 0.000 0.000 0.261 70 V C -0.789 175.304 176.094 -0.001 0.000 0.987 70 V CA 0.012 62.311 62.300 -0.000 0.000 0.853 70 V CB 0.186 32.010 31.823 0.001 0.000 1.095 70 V HN 0.670 nan 8.190 nan 0.000 0.461 71 T N 3.201 117.754 114.554 -0.002 0.000 3.670 71 T HA 0.274 4.624 4.350 0.000 0.000 0.238 71 T C -0.048 174.650 174.700 -0.004 0.000 0.793 71 T CA -0.447 61.652 62.100 -0.003 0.000 1.523 71 T CB 0.131 68.997 68.868 -0.003 0.000 0.854 71 T HN 0.516 nan 8.240 nan 0.000 0.591 72 R N 1.849 122.348 120.500 -0.003 0.000 2.886 72 R HA 0.670 5.010 4.340 0.000 0.000 0.306 72 R C -0.293 176.005 176.300 -0.003 0.000 1.300 72 R CA -0.273 55.825 56.100 -0.003 0.000 1.441 72 R CB 1.082 31.380 30.300 -0.003 0.000 1.328 72 R HN 0.472 nan 8.270 nan 0.000 0.629 73 A N 1.175 123.993 122.820 -0.003 0.000 1.794 73 A HA 0.101 4.421 4.320 0.000 0.000 0.248 73 A C -1.169 176.414 177.584 -0.002 0.000 1.467 73 A CA -0.717 51.319 52.037 -0.002 0.000 1.390 73 A CB 0.139 19.139 19.000 0.001 0.000 1.000 73 A HN 0.265 nan 8.150 nan 0.000 0.703 74 K N 1.132 121.530 120.400 -0.003 0.000 2.345 74 K HA 0.648 4.968 4.320 0.000 0.000 0.255 74 K C 0.202 176.799 176.600 -0.004 0.000 0.934 74 K CA -0.462 55.823 56.287 -0.003 0.000 0.801 74 K CB 0.704 33.202 32.500 -0.004 0.000 1.137 74 K HN 0.380 nan 8.250 nan 0.000 0.424 75 K N 0.611 121.010 120.400 -0.002 0.000 3.391 75 K HA -0.194 4.126 4.320 0.000 0.000 0.307 75 K C -0.325 176.273 176.600 -0.003 0.000 1.304 75 K CA 0.912 57.197 56.287 -0.003 0.000 0.904 75 K CB -2.047 30.449 32.500 -0.006 0.000 1.293 75 K HN 0.804 nan 8.250 nan 0.000 0.470 76 S N 0.180 115.879 115.700 -0.001 0.000 3.115 76 S HA -0.193 4.277 4.470 0.000 0.000 0.379 76 S C 1.467 176.067 174.600 -0.001 0.000 1.178 76 S CA 0.833 59.033 58.200 0.001 0.000 0.930 76 S CB 0.208 63.411 63.200 0.006 0.000 0.624 76 S HN 0.584 nan 8.310 nan 0.000 0.434 77 I N 2.869 123.438 120.570 -0.001 0.000 2.423 77 I HA -0.030 4.140 4.170 0.000 0.000 0.254 77 I C 1.197 177.319 176.117 0.009 0.000 1.151 77 I CA 1.524 62.821 61.300 -0.004 0.000 1.421 77 I CB -1.022 36.978 38.000 -0.000 0.000 1.079 77 I HN 0.833 nan 8.210 nan 0.000 0.431 78 S N 1.482 117.191 115.700 0.016 0.000 2.626 78 S HA -0.328 4.142 4.470 0.000 0.000 0.626 78 S C 0.298 174.928 174.600 0.051 0.000 3.326 78 S CA 1.260 59.477 58.200 0.029 0.000 3.811 78 S CB -1.511 61.706 63.200 0.027 0.000 0.418 78 S HN 0.896 nan 8.310 nan 0.000 1.639 79 N N 2.300 121.042 118.700 0.070 0.000 2.482 79 N HA 0.401 5.141 4.740 0.000 0.000 0.242 79 N C 0.365 176.010 175.510 0.226 0.000 1.100 79 N CA 0.291 53.409 53.050 0.114 0.000 0.946 79 N CB -0.057 38.480 38.487 0.083 0.000 1.227 79 N HN 0.757 nan 8.380 nan 0.000 0.508 80 F N 1.220 121.170 119.950 -0.000 0.000 2.184 80 F HA -0.362 4.165 4.527 0.000 0.000 0.318 80 F C 0.500 176.299 175.800 -0.001 0.000 0.994 80 F CA 1.409 59.409 58.000 -0.000 0.000 0.913 80 F CB -0.363 38.637 39.000 -0.001 0.000 4.133 80 F HN 0.462 nan 8.300 nan 0.000 0.138 81 K N 2.333 122.747 120.400 0.022 0.000 2.620 81 K HA 0.106 4.426 4.320 0.000 0.000 0.234 81 K C -1.086 175.548 176.600 0.056 0.000 1.194 81 K CA 0.330 56.588 56.287 -0.048 0.000 1.186 81 K CB -1.199 31.359 32.500 0.097 0.000 1.270 81 K HN 0.301 nan 8.250 nan 0.000 0.235 82 L N 3.116 124.355 121.223 0.027 0.000 2.470 82 L HA 0.355 4.695 4.340 0.000 0.000 0.253 82 L C -0.908 175.964 176.870 0.004 0.000 1.163 82 L CA -0.397 54.462 54.840 0.031 0.000 0.932 82 L CB 0.998 43.089 42.059 0.052 0.000 1.213 82 L HN 0.314 nan 8.230 nan 0.000 0.485 83 R N 0.717 121.212 120.500 -0.008 0.000 2.594 83 R HA 0.413 4.753 4.340 0.000 0.000 0.265 83 R C -0.080 176.213 176.300 -0.012 0.000 1.070 83 R CA -0.572 55.520 56.100 -0.014 0.000 0.909 83 R CB 2.626 32.909 30.300 -0.030 0.000 1.243 83 R HN 0.253 nan 8.270 nan 0.000 0.455 84 K N 0.053 120.448 120.400 -0.009 0.000 2.467 84 K HA 0.326 4.646 4.320 0.000 0.000 0.231 84 K C 1.494 178.088 176.600 -0.010 0.000 1.065 84 K CA 0.069 56.352 56.287 -0.008 0.000 1.004 84 K CB -0.218 32.279 32.500 -0.004 0.000 1.309 84 K HN 0.497 nan 8.250 nan 0.000 0.462 85 G N 0.670 109.465 108.800 -0.009 0.000 2.607 85 G HA2 0.001 3.961 3.960 0.000 0.000 0.215 85 G HA3 0.001 3.961 3.960 0.000 0.000 0.215 85 G C 0.720 175.613 174.900 -0.012 0.000 1.275 85 G CA 1.012 46.107 45.100 -0.010 0.000 0.842 85 G HN 0.341 nan 8.290 nan 0.000 0.555 86 M N -0.241 119.352 119.600 -0.012 0.000 3.226 86 M HA -0.026 4.454 4.480 0.000 0.000 0.265 86 M C -2.605 173.687 176.300 -0.013 0.000 0.422 86 M CA -0.217 55.075 55.300 -0.014 0.000 1.014 86 M CB -0.128 32.462 32.600 -0.016 0.000 3.580 86 M HN 0.204 nan 8.290 nan 0.000 0.336 87 P HA 0.383 nan 4.420 nan 0.000 0.226 87 P C -0.372 176.922 177.300 -0.011 0.000 1.783 87 P CA 0.529 63.623 63.100 -0.010 0.000 0.980 87 P CB -0.337 31.358 31.700 -0.008 0.000 1.967 88 I N 0.366 120.928 120.570 -0.013 0.000 2.825 88 I HA 0.184 4.354 4.170 0.000 0.000 0.312 88 I C 0.305 176.412 176.117 -0.017 0.000 1.558 88 I CA -0.406 60.886 61.300 -0.013 0.000 0.779 88 I CB 1.170 39.162 38.000 -0.012 0.000 2.082 88 I HN 0.073 nan 8.210 nan 0.000 0.587 89 G N 3.734 112.524 108.800 -0.018 0.000 2.922 89 G HA2 0.401 4.361 3.960 0.000 0.000 0.335 89 G HA3 0.401 4.361 3.960 0.000 0.000 0.335 89 G C -0.471 174.414 174.900 -0.025 0.000 1.016 89 G CA -0.130 44.957 45.100 -0.023 0.000 1.306 89 G HN 0.215 nan 8.290 nan 0.000 0.465 90 L N 4.167 125.374 121.223 -0.027 0.000 2.321 90 L HA 0.725 5.065 4.340 0.000 0.000 0.272 90 L C -0.579 176.267 176.870 -0.040 0.000 1.050 90 L CA -0.598 54.225 54.840 -0.029 0.000 0.893 90 L CB 0.117 42.162 42.059 -0.023 0.000 1.272 90 L HN 0.700 nan 8.230 nan 0.000 0.435 91 R N 3.067 123.537 120.500 -0.049 0.000 2.752 91 R HA 0.655 4.995 4.340 0.000 0.000 0.271 91 R C -1.915 174.338 176.300 -0.079 0.000 1.026 91 R CA -0.857 55.201 56.100 -0.070 0.000 0.901 91 R CB 1.520 31.774 30.300 -0.076 0.000 1.243 91 R HN 0.015 nan 8.270 nan 0.000 0.463 92 V N 1.210 121.059 119.914 -0.109 0.000 2.378 92 V HA 0.388 4.508 4.120 0.000 0.000 0.288 92 V C -0.303 175.706 176.094 -0.141 0.000 1.016 92 V CA -0.409 61.820 62.300 -0.119 0.000 0.840 92 V CB 1.868 33.603 31.823 -0.146 0.000 0.994 92 V HN 0.954 nan 8.190 nan 0.000 0.431 93 T N 6.013 120.501 114.554 -0.110 0.000 3.223 93 T HA 0.252 4.602 4.350 0.000 0.000 0.259 93 T C 0.346 174.984 174.700 -0.103 0.000 1.015 93 T CA -0.329 61.705 62.100 -0.110 0.000 0.908 93 T CB -0.444 68.377 68.868 -0.078 0.000 1.054 93 T HN 0.213 nan 8.240 nan 0.000 0.567 94 L N 1.863 123.015 121.223 -0.118 0.000 2.593 94 L HA 0.070 4.410 4.340 0.000 0.000 0.287 94 L C 1.605 178.418 176.870 -0.095 0.000 1.243 94 L CA 0.561 55.344 54.840 -0.095 0.000 0.890 94 L CB 0.118 42.108 42.059 -0.114 0.000 1.134 94 L HN 0.067 nan 8.230 nan 0.000 0.502 95 R N 1.824 122.302 120.500 -0.036 0.000 2.189 95 R HA 0.111 4.451 4.340 0.000 0.000 0.203 95 R C 1.123 177.490 176.300 0.112 0.000 1.012 95 R CA 1.091 57.196 56.100 0.009 0.000 1.015 95 R CB 0.283 30.597 30.300 0.022 0.000 0.938 95 R HN 0.847 nan 8.270 nan 0.000 0.472 96 R N -2.276 118.327 120.500 0.172 0.000 2.820 96 R HA 0.374 4.714 4.340 0.000 0.000 0.096 96 R C 0.856 177.523 176.300 0.613 0.000 0.813 96 R CA 0.011 56.384 56.100 0.455 0.000 0.636 96 R CB -0.340 30.106 30.300 0.245 0.000 0.540 96 R HN -0.147 nan 8.270 nan 0.000 0.343 97 D N 1.156 121.811 120.400 0.425 0.000 2.127 97 D HA -0.167 4.473 4.640 0.000 0.000 0.190 97 D C 1.924 178.406 176.300 0.304 0.000 1.000 97 D CA 2.093 56.330 54.000 0.394 0.000 0.839 97 D CB -0.246 40.674 40.800 0.201 0.000 0.955 97 D HN 0.265 nan 8.370 nan 0.000 0.446 98 R N -0.013 120.598 120.500 0.184 0.000 2.159 98 R HA -0.215 4.125 4.340 0.000 0.000 0.249 98 R C 2.391 178.784 176.300 0.156 0.000 1.136 98 R CA 1.655 57.846 56.100 0.150 0.000 0.951 98 R CB -0.484 29.883 30.300 0.111 0.000 0.876 98 R HN 0.265 nan 8.270 nan 0.000 0.440 99 M N -0.494 119.117 119.600 0.018 0.000 2.089 99 M HA -0.270 4.210 4.480 0.000 0.000 0.257 99 M C 2.185 178.252 176.300 -0.389 0.000 1.071 99 M CA 1.716 56.839 55.300 -0.295 0.000 1.096 99 M CB -0.938 31.263 32.600 -0.665 0.000 1.330 99 M HN 0.384 nan 8.290 nan 0.000 0.403 100 W N 0.005 121.334 121.300 0.048 0.000 2.358 100 W HA -0.152 4.508 4.660 -0.000 0.000 0.303 100 W C 2.345 178.889 176.519 0.041 0.000 1.208 100 W CA 0.650 58.014 57.345 0.032 0.000 1.274 100 W CB -0.672 28.783 29.460 -0.009 0.000 1.138 100 W HN 0.194 nan 8.180 nan 0.000 0.515 101 I N -0.104 120.561 120.570 0.159 0.000 2.423 101 I HA -0.289 3.881 4.170 0.000 0.000 0.254 101 I C 1.989 178.078 176.117 -0.046 0.000 1.151 101 I CA 1.506 62.828 61.300 0.037 0.000 1.421 101 I CB -0.915 37.085 38.000 -0.000 0.000 1.079 101 I HN -0.156 nan 8.210 nan 0.000 0.431 102 F N 0.438 120.325 119.950 -0.105 0.000 2.060 102 F HA -0.270 4.257 4.527 0.000 0.000 0.295 102 F C 2.343 178.044 175.800 -0.164 0.000 1.120 102 F CA 1.412 59.326 58.000 -0.144 0.000 1.205 102 F CB -0.499 38.383 39.000 -0.197 0.000 0.986 102 F HN 0.067 nan 8.300 nan 0.000 0.470 103 L N 1.010 122.214 121.223 -0.033 0.000 2.054 103 L HA -0.284 4.056 4.340 0.000 0.000 0.220 103 L C 2.053 178.920 176.870 -0.005 0.000 1.081 103 L CA 2.339 57.140 54.840 -0.065 0.000 0.780 103 L CB -1.518 40.467 42.059 -0.124 0.000 0.893 103 L HN 0.322 nan 8.230 nan 0.000 0.438 104 E N 0.495 120.667 120.200 -0.046 0.000 1.937 104 E HA -0.286 4.064 4.350 0.000 0.000 0.210 104 E C 2.267 178.825 176.600 -0.070 0.000 0.961 104 E CA 2.167 58.504 56.400 -0.104 0.000 0.883 104 E CB -0.691 28.917 29.700 -0.154 0.000 0.819 104 E HN 0.410 nan 8.360 nan 0.000 0.560 105 K N -0.250 120.070 120.400 -0.133 0.000 2.044 105 K HA -0.285 4.035 4.320 0.000 0.000 0.224 105 K C 2.389 178.934 176.600 -0.092 0.000 1.056 105 K CA 2.283 58.474 56.287 -0.160 0.000 0.962 105 K CB -0.729 31.565 32.500 -0.343 0.000 0.730 105 K HN 0.347 nan 8.250 nan 0.000 0.453 106 L N 0.180 121.347 121.223 -0.092 0.000 1.924 106 L HA -0.258 4.082 4.340 0.000 0.000 0.222 106 L C 2.543 179.460 176.870 0.079 0.000 1.081 106 L CA 1.535 56.408 54.840 0.054 0.000 0.780 106 L CB -0.538 41.673 42.059 0.252 0.000 0.891 106 L HN 0.386 nan 8.230 nan 0.000 0.434 107 L N 0.391 121.659 121.223 0.074 0.000 1.976 107 L HA -0.224 4.116 4.340 0.000 0.000 0.209 107 L C 2.205 179.134 176.870 0.097 0.000 1.071 107 L CA 1.997 56.876 54.840 0.065 0.000 0.746 107 L CB -1.098 40.989 42.059 0.048 0.000 0.890 107 L HN 0.400 nan 8.230 nan 0.000 0.432 108 N N -0.778 117.989 118.700 0.111 0.000 2.457 108 N HA -0.056 4.684 4.740 0.000 0.000 0.180 108 N C 1.541 177.126 175.510 0.124 0.000 1.050 108 N CA 1.404 54.546 53.050 0.153 0.000 0.906 108 N CB 0.171 38.804 38.487 0.244 0.000 0.968 108 N HN 0.516 nan 8.380 nan 0.000 0.445 109 V N -2.777 117.188 119.914 0.086 0.000 3.604 109 V HA 0.588 4.708 4.120 0.000 0.000 0.277 109 V C 1.186 177.329 176.094 0.081 0.000 1.399 109 V CA 0.570 62.912 62.300 0.069 0.000 1.034 109 V CB 0.451 32.290 31.823 0.026 0.000 0.824 109 V HN 0.089 nan 8.190 nan 0.000 0.439 110 A N -0.453 122.430 122.820 0.106 0.000 2.427 110 A HA 0.431 4.751 4.320 0.000 0.000 0.225 110 A C 1.338 179.061 177.584 0.233 0.000 1.257 110 A CA 0.611 52.735 52.037 0.146 0.000 0.985 110 A CB -0.023 19.051 19.000 0.122 0.000 1.136 110 A HN 0.411 nan 8.150 nan 0.000 0.538 111 L N 1.332 122.681 121.223 0.210 0.000 2.021 111 L HA -0.089 4.251 4.340 0.000 0.000 0.241 111 L C -1.605 175.504 176.870 0.398 0.000 1.101 111 L CA 2.818 57.805 54.840 0.245 0.000 0.830 111 L CB -0.924 41.258 42.059 0.205 0.000 0.924 111 L HN 0.262 nan 8.230 nan 0.000 0.444 112 P HA 0.163 nan 4.420 nan 0.000 0.286 112 P C -1.033 176.501 177.300 0.391 0.000 1.321 112 P CA 0.066 63.441 63.100 0.457 0.000 0.790 112 P CB 0.674 32.591 31.700 0.362 0.000 0.897 113 R N 4.011 124.794 120.500 0.471 0.000 3.066 113 R HA 0.389 4.729 4.340 0.000 0.000 0.201 113 R C -1.465 174.662 176.300 -0.288 0.000 1.606 113 R CA -0.439 55.735 56.100 0.123 0.000 1.062 113 R CB -0.026 30.361 30.300 0.145 0.000 1.545 113 R HN 0.460 nan 8.270 nan 0.000 0.543 114 I N 0.543 120.918 120.570 -0.325 0.000 1.923 114 I HA -0.106 4.064 4.170 0.000 0.000 0.312 114 I C -1.081 174.803 176.117 -0.388 0.000 3.150 114 I CA 0.026 61.041 61.300 -0.475 0.000 1.064 114 I CB 0.209 37.776 38.000 -0.723 0.000 2.598 114 I HN 0.691 nan 8.210 nan 0.000 0.691 115 R N 5.082 125.486 120.500 -0.159 0.000 3.036 115 R HA -0.190 4.150 4.340 0.000 0.000 0.186 115 R C 0.153 176.524 176.300 0.119 0.000 0.923 115 R CA 1.269 57.360 56.100 -0.016 0.000 0.922 115 R CB -0.901 29.392 30.300 -0.011 0.000 2.283 115 R HN 0.741 nan 8.270 nan 0.000 0.400 116 D N 0.546 121.008 120.400 0.104 0.000 3.009 116 D HA -0.252 4.388 4.640 0.000 0.000 0.223 116 D C -0.003 176.413 176.300 0.193 0.000 1.192 116 D CA 1.352 55.423 54.000 0.118 0.000 0.834 116 D CB -0.670 40.174 40.800 0.073 0.000 1.088 116 D HN 0.413 nan 8.370 nan 0.000 0.403 117 F N 0.873 120.828 119.950 0.009 0.000 2.343 117 F HA -0.143 4.384 4.527 -0.000 0.000 0.303 117 F C 1.968 177.766 175.800 -0.004 0.000 1.230 117 F CA 0.548 58.559 58.000 0.017 0.000 1.030 117 F CB -0.434 38.610 39.000 0.074 0.000 1.447 117 F HN 0.154 nan 8.300 nan 0.000 0.632 118 R N 1.463 121.926 120.500 -0.062 0.000 2.009 118 R HA 0.460 4.800 4.340 0.000 0.000 0.213 118 R C 0.719 176.534 176.300 -0.809 0.000 1.297 118 R CA 0.623 56.599 56.100 -0.208 0.000 1.008 118 R CB -0.578 29.613 30.300 -0.181 0.000 0.852 118 R HN 0.416 nan 8.270 nan 0.000 0.475 119 G N 1.295 109.379 108.800 -1.194 0.000 2.798 119 G HA2 0.013 3.973 3.960 0.000 0.000 0.658 119 G HA3 0.013 3.973 3.960 0.000 0.000 0.658 119 G C -0.494 173.616 174.900 -1.317 0.000 1.148 119 G CA -0.317 43.193 45.100 -2.650 0.000 1.200 119 G HN 0.301 nan 8.290 nan 0.000 0.519 120 L N 2.319 123.181 121.223 -0.602 0.000 3.025 120 L HA 0.280 4.620 4.340 0.000 0.000 0.307 120 L C 0.615 177.398 176.870 -0.145 0.000 1.303 120 L CA -0.869 53.822 54.840 -0.247 0.000 0.817 120 L CB 0.192 42.147 42.059 -0.175 0.000 1.227 120 L HN 0.674 nan 8.230 nan 0.000 0.571 121 N N 1.373 120.015 118.700 -0.098 0.000 2.422 121 N HA 0.329 5.069 4.740 0.000 0.000 0.264 121 N C -2.651 172.845 175.510 -0.025 0.000 1.063 121 N CA -1.092 51.932 53.050 -0.044 0.000 0.959 121 N CB 1.612 40.097 38.487 -0.004 0.000 1.087 121 N HN 0.064 nan 8.380 nan 0.000 0.483 122 P HA -0.056 nan 4.420 nan 0.000 0.272 122 P C -0.037 177.236 177.300 -0.045 0.000 1.254 122 P CA -0.342 62.736 63.100 -0.038 0.000 0.795 122 P CB 0.341 32.016 31.700 -0.042 0.000 1.022 123 N N -0.298 118.374 118.700 -0.046 0.000 3.046 123 N HA -0.227 4.513 4.740 0.000 0.000 0.301 123 N C 0.844 176.309 175.510 -0.074 0.000 1.069 123 N CA 0.864 53.879 53.050 -0.057 0.000 0.855 123 N CB -0.958 37.483 38.487 -0.076 0.000 0.940 123 N HN 0.387 nan 8.380 nan 0.000 0.623 124 S N 1.474 117.145 115.700 -0.049 0.000 2.492 124 S HA -0.245 4.225 4.470 0.000 0.000 0.234 124 S C 1.151 175.703 174.600 -0.080 0.000 1.050 124 S CA 1.411 59.575 58.200 -0.060 0.000 1.203 124 S CB -0.339 62.837 63.200 -0.039 0.000 1.161 124 S HN 0.540 nan 8.310 nan 0.000 0.417 125 F N 1.766 121.607 119.950 -0.182 0.000 2.017 125 F HA 0.119 4.646 4.527 0.000 0.000 0.289 125 F C 1.970 177.687 175.800 -0.139 0.000 1.233 125 F CA 2.438 60.308 58.000 -0.217 0.000 1.140 125 F CB -0.860 38.052 39.000 -0.146 0.000 0.987 125 F HN 0.653 nan 8.300 nan 0.000 0.489 126 D N -1.696 118.624 120.400 -0.135 0.000 2.265 126 D HA -0.172 4.468 4.640 0.000 0.000 0.165 126 D C 0.963 177.005 176.300 -0.430 0.000 1.190 126 D CA 1.259 55.127 54.000 -0.220 0.000 1.121 126 D CB -2.080 38.601 40.800 -0.199 0.000 1.158 126 D HN 0.641 nan 8.370 nan 0.000 0.481 127 G N 0.339 108.422 108.800 -1.195 0.000 3.414 127 G HA2 0.254 4.214 3.960 0.000 0.000 0.258 127 G HA3 0.254 4.214 3.960 0.000 0.000 0.258 127 G C 0.865 175.632 174.900 -0.221 0.000 1.348 127 G CA 0.687 45.250 45.100 -0.895 0.000 1.319 127 G HN 0.499 nan 8.290 nan 0.000 0.555 128 R N -1.096 119.476 120.500 0.121 0.000 2.671 128 R HA -0.135 4.205 4.340 0.000 0.000 0.491 128 R C 0.718 177.271 176.300 0.421 0.000 0.594 128 R CA 0.923 57.210 56.100 0.312 0.000 1.308 128 R CB -1.673 28.805 30.300 0.298 0.000 2.034 128 R HN 1.604 nan 8.270 nan 0.000 0.376 129 G N 0.732 109.951 108.800 0.697 0.000 2.438 129 G HA2 -0.286 3.674 3.960 0.000 0.000 0.272 129 G HA3 -0.286 3.674 3.960 0.000 0.000 0.272 129 G C 0.033 174.857 174.900 -0.127 0.000 0.991 129 G CA 0.524 45.835 45.100 0.352 0.000 1.348 129 G HN 0.631 nan 8.290 nan 0.000 0.483 130 N N -1.020 116.988 118.700 -1.153 0.000 1.921 130 N HA 0.229 4.969 4.740 0.000 0.000 0.237 130 N C 0.392 175.256 175.510 -1.077 0.000 1.352 130 N CA 0.371 52.750 53.050 -1.119 0.000 0.805 130 N CB 0.805 38.752 38.487 -0.899 0.000 1.159 130 N HN 0.792 nan 8.380 nan 0.000 0.473 131 Y N 0.491 119.754 120.300 -1.728 0.000 1.715 131 Y HA 0.222 4.772 4.550 0.000 0.000 0.112 131 Y C -1.615 174.452 175.900 0.278 0.000 1.622 131 Y CA 0.002 57.839 58.100 -0.437 0.000 1.305 131 Y CB -0.009 38.279 38.460 -0.286 0.000 3.649 131 Y HN -0.088 nan 8.280 nan 0.000 0.175 132 N N 1.717 119.336 118.700 -1.801 0.000 2.724 132 N HA 0.055 4.795 4.740 0.000 0.000 0.288 132 N C -1.905 173.184 175.510 -0.701 0.000 1.645 132 N CA 1.416 53.510 53.050 -1.594 0.000 1.260 132 N CB -0.464 37.709 38.487 -0.523 0.000 0.937 132 N HN 0.950 nan 8.380 nan 0.000 0.486 133 L N 1.575 122.541 121.223 -0.428 0.000 5.572 133 L HA 0.249 4.589 4.340 0.000 0.000 0.235 133 L C 0.681 177.716 176.870 0.275 0.000 1.147 133 L CA 0.901 55.745 54.840 0.007 0.000 0.755 133 L CB -0.191 41.870 42.059 0.004 0.000 1.457 133 L HN 0.774 nan 8.230 nan 0.000 0.229 134 G N 3.983 112.893 108.800 0.183 0.000 3.215 134 G HA2 0.437 4.397 3.960 0.000 0.000 0.236 134 G HA3 0.437 4.397 3.960 0.000 0.000 0.236 134 G C 0.327 175.282 174.900 0.091 0.000 1.029 134 G CA 0.632 45.833 45.100 0.169 0.000 0.909 134 G HN 1.031 nan 8.290 nan 0.000 0.543 135 L N -0.151 121.105 121.223 0.055 0.000 0.588 135 L HA -0.144 4.196 4.340 0.000 0.000 0.356 135 L C -0.874 176.034 176.870 0.063 0.000 1.005 135 L CA 0.813 55.667 54.840 0.024 0.000 1.223 135 L CB -0.380 41.704 42.059 0.041 0.000 0.021 135 L HN 0.427 nan 8.230 nan 0.000 0.093 136 R N 2.336 122.882 120.500 0.076 0.000 2.700 136 R HA 0.390 4.730 4.340 0.000 0.000 0.377 136 R C -0.163 176.211 176.300 0.123 0.000 1.130 136 R CA 0.316 56.466 56.100 0.084 0.000 1.055 136 R CB 0.539 30.874 30.300 0.058 0.000 1.387 136 R HN 0.577 nan 8.270 nan 0.000 0.580 137 E N 1.176 121.486 120.200 0.183 0.000 2.677 137 E HA 0.002 4.352 4.350 0.000 0.000 0.330 137 E C -1.191 175.531 176.600 0.204 0.000 0.933 137 E CA -0.330 56.176 56.400 0.176 0.000 0.797 137 E CB 1.283 31.104 29.700 0.202 0.000 1.326 137 E HN 0.117 nan 8.360 nan 0.000 0.404 138 Q N 3.320 123.168 119.800 0.081 0.000 2.560 138 Q HA -0.097 4.243 4.340 0.000 0.000 0.303 138 Q C 0.121 176.160 176.000 0.065 0.000 1.230 138 Q CA 0.441 56.276 55.803 0.053 0.000 1.023 138 Q CB 0.528 29.245 28.738 -0.035 0.000 1.317 138 Q HN 0.729 nan 8.270 nan 0.000 0.482 139 L N 4.856 126.121 121.223 0.071 0.000 2.855 139 L HA -0.069 4.271 4.340 0.000 0.000 0.245 139 L C 0.647 177.503 176.870 -0.023 0.000 1.276 139 L CA -0.087 54.801 54.840 0.081 0.000 1.118 139 L CB -0.688 41.434 42.059 0.105 0.000 1.444 139 L HN 0.825 nan 8.230 nan 0.000 0.440 140 I N 0.147 120.637 120.570 -0.133 0.000 4.766 140 I HA -0.440 3.730 4.170 0.000 0.000 0.049 140 I C 0.713 176.563 176.117 -0.446 0.000 0.630 140 I CA 2.124 63.233 61.300 -0.319 0.000 0.557 140 I CB -1.660 36.182 38.000 -0.263 0.000 0.543 140 I HN 0.289 nan 8.210 nan 0.000 0.158 141 F N 3.178 123.081 119.950 -0.077 0.000 2.701 141 F HA 0.281 4.808 4.527 0.000 0.000 0.315 141 F C -1.310 174.467 175.800 -0.039 0.000 1.277 141 F CA -1.300 56.662 58.000 -0.063 0.000 1.180 141 F CB -0.262 38.700 39.000 -0.064 0.000 1.273 141 F HN 0.174 nan 8.300 nan 0.000 0.532 142 P HA -0.104 nan 4.420 nan 0.000 0.236 142 P C -0.102 177.228 177.300 0.050 0.000 1.172 142 P CA 1.337 64.468 63.100 0.052 0.000 0.759 142 P CB 0.590 32.311 31.700 0.035 0.000 0.843 143 E N -1.923 118.329 120.200 0.087 0.000 1.557 143 E HA 0.087 4.437 4.350 0.000 0.000 0.122 143 E C 0.268 176.968 176.600 0.168 0.000 2.293 143 E CA -0.885 55.570 56.400 0.092 0.000 1.349 143 E CB -0.334 29.393 29.700 0.046 0.000 1.124 143 E HN -0.237 nan 8.360 nan 0.000 0.845 144 I N 3.064 123.695 120.570 0.102 0.000 3.276 144 I HA -0.169 4.001 4.170 0.000 0.000 0.341 144 I C 1.429 177.642 176.117 0.160 0.000 1.151 144 I CA 1.462 62.824 61.300 0.104 0.000 1.496 144 I CB -0.476 37.536 38.000 0.020 0.000 1.264 144 I HN 0.732 nan 8.210 nan 0.000 0.525 145 T N 4.491 119.174 114.554 0.214 0.000 3.070 145 T HA 0.183 4.534 4.350 0.000 0.000 0.295 145 T C 0.064 174.757 174.700 -0.012 0.000 1.221 145 T CA -0.355 61.937 62.100 0.320 0.000 0.926 145 T CB -0.063 69.022 68.868 0.361 0.000 2.158 145 T HN 0.249 nan 8.240 nan 0.000 0.573 146 Y N 2.036 122.403 120.300 0.113 0.000 2.683 146 Y HA 0.239 4.789 4.550 -0.000 0.000 0.355 146 Y C -0.030 175.883 175.900 0.022 0.000 1.199 146 Y CA -0.391 57.729 58.100 0.034 0.000 1.654 146 Y CB -0.873 37.614 38.460 0.045 0.000 1.361 146 Y HN 0.591 nan 8.280 nan 0.000 0.493 147 D N 3.249 123.726 120.400 0.128 0.000 2.804 147 D HA 0.328 4.968 4.640 0.000 0.000 0.308 147 D C -0.621 175.730 176.300 0.086 0.000 1.371 147 D CA -0.104 53.949 54.000 0.090 0.000 0.823 147 D CB 0.158 40.981 40.800 0.039 0.000 1.126 147 D HN 0.432 nan 8.370 nan 0.000 0.467 148 M N -0.372 119.331 119.600 0.172 0.000 2.350 148 M HA -0.114 4.366 4.480 0.000 0.000 0.178 148 M C -0.561 175.909 176.300 0.283 0.000 0.741 148 M CA -0.187 55.203 55.300 0.150 0.000 0.860 148 M CB -0.325 32.315 32.600 0.066 0.000 1.900 148 M HN -0.108 nan 8.290 nan 0.000 0.601 149 V N 3.742 123.806 119.914 0.251 0.000 2.214 149 V HA -0.225 3.895 4.120 0.000 0.000 0.247 149 V C 1.325 177.595 176.094 0.293 0.000 1.051 149 V CA 2.955 65.443 62.300 0.313 0.000 1.003 149 V CB -0.185 31.651 31.823 0.022 0.000 0.635 149 V HN 0.996 nan 8.190 nan 0.000 0.447 150 D N -1.402 119.073 120.400 0.126 0.000 2.213 150 D HA 0.098 4.738 4.640 0.000 0.000 0.205 150 D C 1.814 178.135 176.300 0.035 0.000 0.961 150 D CA 1.173 55.214 54.000 0.069 0.000 0.853 150 D CB 0.352 41.177 40.800 0.042 0.000 0.967 150 D HN 0.590 nan 8.370 nan 0.000 0.496 151 A N 0.208 123.052 122.820 0.040 0.000 4.404 151 A HA -0.323 3.997 4.320 0.000 0.000 0.367 151 A C 0.515 178.095 177.584 -0.007 0.000 1.591 151 A CA 2.292 54.334 52.037 0.008 0.000 0.807 151 A CB -1.270 17.712 19.000 -0.029 0.000 1.524 151 A HN 0.369 nan 8.150 nan 0.000 0.540 152 L N -3.025 118.183 121.223 -0.025 0.000 2.540 152 L HA 0.830 5.170 4.340 0.000 0.000 0.256 152 L C 0.586 177.445 176.870 -0.018 0.000 1.001 152 L CA -0.299 54.530 54.840 -0.018 0.000 0.843 152 L CB 1.857 43.903 42.059 -0.022 0.000 1.436 152 L HN 0.839 nan 8.230 nan 0.000 0.410 153 R N 0.782 121.283 120.500 0.001 0.000 2.760 153 R HA 0.073 4.413 4.340 0.000 0.000 0.065 153 R C 0.551 176.870 176.300 0.032 0.000 0.816 153 R CA 0.706 56.816 56.100 0.017 0.000 2.689 153 R CB 0.008 30.319 30.300 0.019 0.000 1.401 153 R HN 0.854 nan 8.270 nan 0.000 0.503 154 G N 3.331 112.145 108.800 0.024 0.000 2.726 154 G HA2 0.289 4.249 3.960 0.000 0.000 0.283 154 G HA3 0.289 4.249 3.960 0.000 0.000 0.283 154 G C -0.368 174.547 174.900 0.025 0.000 0.689 154 G CA 0.033 45.148 45.100 0.026 0.000 2.087 154 G HN 0.082 nan 8.290 nan 0.000 0.546 155 M N 2.551 122.174 119.600 0.039 0.000 2.238 155 M HA 0.400 4.880 4.480 0.000 0.000 0.350 155 M C -0.736 175.587 176.300 0.039 0.000 1.138 155 M CA -0.654 54.666 55.300 0.034 0.000 1.040 155 M CB 2.205 34.836 32.600 0.053 0.000 1.639 155 M HN 0.477 nan 8.290 nan 0.000 0.451 156 D N 2.930 123.338 120.400 0.014 0.000 2.931 156 D HA 0.455 5.095 4.640 0.000 0.000 0.215 156 D C -1.433 174.822 176.300 -0.075 0.000 1.297 156 D CA -0.465 53.552 54.000 0.028 0.000 0.892 156 D CB 0.794 41.643 40.800 0.082 0.000 1.642 156 D HN 0.631 nan 8.370 nan 0.000 0.560 157 I N 0.482 120.964 120.570 -0.147 0.000 3.217 157 I HA 0.899 5.069 4.170 0.000 0.000 0.308 157 I C -1.256 174.265 176.117 -0.993 0.000 1.091 157 I CA -1.067 60.006 61.300 -0.378 0.000 1.013 157 I CB 1.807 39.636 38.000 -0.285 0.000 1.250 157 I HN 0.789 nan 8.210 nan 0.000 0.496 158 A N 3.017 125.239 122.820 -0.996 0.000 2.540 158 A HA 0.591 4.911 4.320 0.000 0.000 0.297 158 A C -1.360 175.907 177.584 -0.529 0.000 1.056 158 A CA -0.492 50.711 52.037 -1.392 0.000 0.700 158 A CB 1.119 19.436 19.000 -1.138 0.000 1.280 158 A HN 0.587 nan 8.150 nan 0.000 0.398 159 V N -0.016 119.734 119.914 -0.273 0.000 2.713 159 V HA 0.794 4.914 4.120 0.000 0.000 0.307 159 V C 0.006 176.004 176.094 -0.159 0.000 1.052 159 V CA -0.804 61.378 62.300 -0.196 0.000 0.967 159 V CB 1.531 33.271 31.823 -0.137 0.000 1.019 159 V HN 0.717 nan 8.190 nan 0.000 0.459 160 V N 3.867 123.714 119.914 -0.112 0.000 2.270 160 V HA 0.420 4.540 4.120 0.000 0.000 0.263 160 V C 0.788 176.856 176.094 -0.043 0.000 1.066 160 V CA 0.474 62.729 62.300 -0.076 0.000 0.857 160 V CB 0.285 32.084 31.823 -0.040 0.000 1.099 160 V HN 1.234 nan 8.190 nan 0.000 0.476 161 T N 0.881 115.382 114.554 -0.087 0.000 2.922 161 T HA 0.418 4.768 4.350 0.000 0.000 0.281 161 T C 0.543 175.228 174.700 -0.026 0.000 1.005 161 T CA -0.288 61.786 62.100 -0.043 0.000 0.982 161 T CB 2.045 70.868 68.868 -0.074 0.000 1.158 161 T HN 0.353 nan 8.240 nan 0.000 0.566 162 T N 0.290 114.845 114.554 0.002 0.000 3.111 162 T HA 0.415 4.765 4.350 0.000 0.000 0.284 162 T C 1.294 176.014 174.700 0.033 0.000 0.983 162 T CA 0.081 62.191 62.100 0.016 0.000 0.900 162 T CB -0.012 68.869 68.868 0.023 0.000 1.132 162 T HN 0.869 nan 8.240 nan 0.000 0.531 163 A N 2.063 124.898 122.820 0.025 0.000 2.081 163 A HA 0.113 4.433 4.320 0.000 0.000 0.213 163 A C 1.307 178.921 177.584 0.049 0.000 1.374 163 A CA 0.129 52.190 52.037 0.039 0.000 1.203 163 A CB -0.582 18.435 19.000 0.028 0.000 0.786 163 A HN 0.377 nan 8.150 nan 0.000 0.535 164 E N 0.138 120.369 120.200 0.052 0.000 3.744 164 E HA -0.252 4.098 4.350 0.000 0.000 0.438 164 E C 0.703 177.346 176.600 0.072 0.000 1.666 164 E CA 1.762 58.198 56.400 0.061 0.000 1.743 164 E CB -1.719 28.017 29.700 0.061 0.000 1.480 164 E HN 0.507 nan 8.360 nan 0.000 0.376 165 T N 2.441 117.031 114.554 0.061 0.000 2.856 165 T HA -0.046 4.304 4.350 0.000 0.000 0.329 165 T C 1.165 175.898 174.700 0.055 0.000 1.094 165 T CA 0.102 62.236 62.100 0.055 0.000 1.112 165 T CB 0.224 69.115 68.868 0.038 0.000 1.009 165 T HN 0.192 nan 8.240 nan 0.000 0.550 166 D N 1.841 122.272 120.400 0.052 0.000 2.119 166 D HA -0.123 4.517 4.640 0.000 0.000 0.199 166 D C 2.015 178.324 176.300 0.016 0.000 0.987 166 D CA 1.545 55.574 54.000 0.048 0.000 0.858 166 D CB -0.231 40.588 40.800 0.031 0.000 1.008 166 D HN 0.642 nan 8.370 nan 0.000 0.450 167 E N 1.091 121.285 120.200 -0.009 0.000 2.276 167 E HA -0.279 4.071 4.350 0.000 0.000 0.226 167 E C 1.884 178.451 176.600 -0.056 0.000 1.090 167 E CA 1.996 58.369 56.400 -0.044 0.000 0.930 167 E CB -0.438 29.223 29.700 -0.064 0.000 0.791 167 E HN 0.427 nan 8.360 nan 0.000 0.467 168 E N 0.366 120.546 120.200 -0.033 0.000 2.005 168 E HA -0.164 4.186 4.350 0.000 0.000 0.198 168 E C 2.136 178.739 176.600 0.004 0.000 1.010 168 E CA 1.364 57.751 56.400 -0.021 0.000 0.825 168 E CB -0.520 29.189 29.700 0.015 0.000 0.769 168 E HN 0.330 nan 8.360 nan 0.000 0.456 169 A N 1.391 124.228 122.820 0.028 0.000 1.971 169 A HA -0.358 3.962 4.320 0.000 0.000 0.222 169 A C 2.105 179.708 177.584 0.032 0.000 1.182 169 A CA 2.487 54.547 52.037 0.038 0.000 0.649 169 A CB -0.709 18.328 19.000 0.061 0.000 0.818 169 A HN 0.126 nan 8.150 nan 0.000 0.458 170 R N 0.299 120.810 120.500 0.019 0.000 2.082 170 R HA -0.067 4.273 4.340 0.000 0.000 0.234 170 R C 2.192 178.496 176.300 0.007 0.000 1.136 170 R CA 2.508 58.613 56.100 0.009 0.000 0.935 170 R CB -1.420 28.874 30.300 -0.010 0.000 0.842 170 R HN 0.433 nan 8.270 nan 0.000 0.430 171 A N 1.531 124.340 122.820 -0.018 0.000 1.896 171 A HA -0.228 4.092 4.320 0.000 0.000 0.220 171 A C 2.074 179.679 177.584 0.036 0.000 1.206 171 A CA 2.031 54.063 52.037 -0.009 0.000 0.647 171 A CB -1.226 17.752 19.000 -0.037 0.000 0.828 171 A HN 0.473 nan 8.150 nan 0.000 0.455 172 L N -0.853 120.396 121.223 0.043 0.000 1.952 172 L HA -0.193 4.147 4.340 0.000 0.000 0.236 172 L C 2.167 179.087 176.870 0.085 0.000 1.092 172 L CA 2.760 57.642 54.840 0.069 0.000 0.817 172 L CB -1.052 41.044 42.059 0.062 0.000 0.907 172 L HN 0.362 nan 8.230 nan 0.000 0.438 173 L N -0.125 121.140 121.223 0.070 0.000 2.552 173 L HA -0.044 4.296 4.340 0.000 0.000 0.227 173 L C 2.416 179.331 176.870 0.075 0.000 1.146 173 L CA 1.341 56.228 54.840 0.079 0.000 0.858 173 L CB -0.870 41.220 42.059 0.051 0.000 0.969 173 L HN 0.710 nan 8.230 nan 0.000 0.451 174 E N 0.248 120.486 120.200 0.063 0.000 2.005 174 E HA -0.257 4.093 4.350 0.000 0.000 0.198 174 E C 1.920 178.588 176.600 0.112 0.000 1.010 174 E CA 2.018 58.463 56.400 0.074 0.000 0.825 174 E CB -0.641 29.092 29.700 0.054 0.000 0.769 174 E HN 0.554 nan 8.360 nan 0.000 0.456 175 L N 0.685 121.964 121.223 0.093 0.000 2.240 175 L HA -0.043 4.297 4.340 0.000 0.000 0.211 175 L C 2.735 179.669 176.870 0.107 0.000 1.106 175 L CA 0.158 55.052 54.840 0.090 0.000 0.793 175 L CB -0.238 41.861 42.059 0.066 0.000 0.927 175 L HN 0.305 nan 8.230 nan 0.000 0.446 176 L N -0.162 121.143 121.223 0.137 0.000 2.141 176 L HA -0.071 4.269 4.340 0.000 0.000 0.209 176 L C 1.489 178.506 176.870 0.244 0.000 1.094 176 L CA 2.157 57.118 54.840 0.201 0.000 0.763 176 L CB -0.567 41.617 42.059 0.209 0.000 0.908 176 L HN 0.328 nan 8.230 nan 0.000 0.437 177 G N -2.429 106.485 108.800 0.190 0.000 4.162 177 G HA2 0.143 4.103 3.960 0.000 0.000 0.252 177 G HA3 0.143 4.103 3.960 0.000 0.000 0.252 177 G C -0.524 174.505 174.900 0.214 0.000 1.064 177 G CA -0.005 45.208 45.100 0.189 0.000 0.850 177 G HN 0.157 nan 8.290 nan 0.000 0.454 178 F N 0.785 120.715 119.950 -0.034 0.000 2.161 178 F HA -0.074 4.453 4.527 0.000 0.000 0.526 178 F C -2.766 172.946 175.800 -0.147 0.000 1.294 178 F CA -1.223 56.725 58.000 -0.087 0.000 1.685 178 F CB -0.752 38.170 39.000 -0.130 0.000 2.699 178 F HN 0.085 nan 8.300 nan 0.000 0.723 179 P HA 0.283 nan 4.420 nan 0.000 0.284 179 P C -0.237 176.866 177.300 -0.328 0.000 1.432 179 P CA -0.304 62.694 63.100 -0.171 0.000 0.929 179 P CB 0.207 31.915 31.700 0.013 0.000 1.158 180 F N 5.416 125.027 119.950 -0.564 0.000 2.495 180 F HA 0.001 4.528 4.527 0.000 0.000 0.370 180 F C 1.377 177.029 175.800 -0.247 0.000 1.117 180 F CA 0.650 58.331 58.000 -0.531 0.000 1.060 180 F CB -0.671 38.090 39.000 -0.398 0.000 1.065 180 F HN 0.344 nan 8.300 nan 0.000 0.571 181 R N 0.736 121.266 120.500 0.050 0.000 3.249 181 R HA -0.315 4.025 4.340 0.000 0.000 0.671 181 R C 0.825 177.136 176.300 0.019 0.000 0.241 181 R CA 0.540 56.663 56.100 0.039 0.000 2.057 181 R CB -0.889 29.410 30.300 -0.002 0.000 0.769 181 R HN 0.658 nan 8.270 nan 0.000 0.655 182 K N 0.000 120.407 120.400 0.012 0.000 2.780 182 K HA 0.000 4.320 4.320 0.000 0.000 0.191 182 K CA 0.000 56.289 56.287 0.004 0.000 0.838 182 K CB 0.000 32.500 32.500 -0.001 0.000 1.064 182 K HN 0.000 nan 8.250 nan 0.000 0.543