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 1y2o_1_B DATA FIRST_RESID 2 DATA SEQUENCE SLSRSEEXHR LTENVYKTIX EQFNPSLRNF IAXGKNYEKA LAGVTYAAKG DATA SEQUENCE YFDALVKXGE LASESQGSKE LGDVLFQXAE VHRQIQNQLE EXLKSFHNEL DATA SEQUENCE LTQLEQKVEL DSRYLSAALK KYQTEQRSKG DALDKCQAEL KKLRKKSQGS DATA SEQUENCE KNPQKYSDKE LQYIDAISNK QGELENYVSD GYKTALTEER RRFCFLVEKQ DATA SEQUENCE CAVAKNSAAY HSKGKELLAQ KLPLWQQACA DPSKIPERAV QLXQQVA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.609 174.600 0.015 0.000 1.055 2 S CA 0.000 58.209 58.200 0.015 0.000 1.107 2 S CB 0.000 63.210 63.200 0.016 0.000 0.593 3 L N 2.231 123.461 121.223 0.012 0.000 2.095 3 L HA 0.028 4.368 4.340 -0.000 0.000 0.204 3 L C 2.528 179.406 176.870 0.014 0.000 1.080 3 L CA 1.756 56.603 54.840 0.012 0.000 0.759 3 L CB -0.408 41.654 42.059 0.006 0.000 0.914 3 L HN 0.500 nan 8.230 nan 0.000 0.439 4 S N -0.335 115.372 115.700 0.012 0.000 2.406 4 S HA -0.145 4.325 4.470 -0.000 0.000 0.228 4 S C 2.055 176.661 174.600 0.010 0.000 1.020 4 S CA 0.533 58.741 58.200 0.013 0.000 0.965 4 S CB -0.274 62.932 63.200 0.009 0.000 0.798 4 S HN 0.317 nan 8.310 nan 0.000 0.488 5 R N 0.884 121.389 120.500 0.007 0.000 2.090 5 R HA 0.081 4.420 4.340 -0.000 0.000 0.228 5 R C 2.778 179.078 176.300 -0.001 0.000 1.110 5 R CA 1.209 57.309 56.100 -0.001 0.000 0.973 5 R CB -0.532 29.769 30.300 0.002 0.000 0.869 5 R HN 0.510 nan 8.270 nan 0.000 0.440 6 S N 0.506 116.216 115.700 0.017 0.000 2.368 6 S HA -0.150 4.319 4.470 -0.000 0.000 0.224 6 S C 1.874 176.510 174.600 0.060 0.000 1.029 6 S CA 1.162 59.383 58.200 0.035 0.000 0.988 6 S CB -0.076 63.146 63.200 0.037 0.000 0.838 6 S HN 0.164 nan 8.310 nan 0.000 0.462 7 E N 1.567 121.802 120.200 0.057 0.000 2.118 7 E HA -0.032 4.318 4.350 -0.000 0.000 0.195 7 E C 1.030 177.688 176.600 0.096 0.000 0.992 7 E CA 0.809 57.270 56.400 0.100 0.000 0.804 7 E CB -0.522 29.220 29.700 0.069 0.000 0.741 7 E HN 0.583 nan 8.360 nan 0.000 0.458 11 R N 0.831 121.278 120.500 -0.089 0.000 2.083 11 R HA -0.016 4.324 4.340 -0.000 0.000 0.237 11 R C 1.967 178.210 176.300 -0.094 0.000 1.137 11 R CA 1.948 57.967 56.100 -0.136 0.000 0.951 11 R CB -0.350 29.912 30.300 -0.064 0.000 0.851 11 R HN 0.279 nan 8.270 nan 0.000 0.434 12 L N 0.029 121.188 121.223 -0.106 0.000 2.083 12 L HA -0.166 4.174 4.340 -0.000 0.000 0.209 12 L C 2.337 179.215 176.870 0.012 0.000 1.083 12 L CA 1.315 56.108 54.840 -0.079 0.000 0.752 12 L CB -0.621 41.303 42.059 -0.227 0.000 0.899 12 L HN 0.245 nan 8.230 nan 0.000 0.433 13 T N -0.926 113.636 114.554 0.012 0.000 2.777 13 T HA -0.160 4.189 4.350 -0.000 0.000 0.266 13 T C 1.749 176.494 174.700 0.075 0.000 1.040 13 T CA 1.209 63.340 62.100 0.052 0.000 1.141 13 T CB -0.117 68.736 68.868 -0.025 0.000 0.868 13 T HN 0.380 nan 8.240 nan 0.000 0.444 14 E N 1.103 121.340 120.200 0.063 0.000 2.110 14 E HA -0.126 4.224 4.350 -0.000 0.000 0.193 14 E C 2.226 178.882 176.600 0.092 0.000 0.988 14 E CA 0.847 57.312 56.400 0.107 0.000 0.804 14 E CB -0.134 29.559 29.700 -0.012 0.000 0.745 14 E HN 0.334 nan 8.360 nan 0.000 0.458 15 N N 0.412 119.132 118.700 0.034 0.000 2.149 15 N HA -0.135 4.604 4.740 -0.000 0.000 0.188 15 N C 1.840 177.362 175.510 0.019 0.000 1.019 15 N CA 0.737 53.804 53.050 0.028 0.000 0.857 15 N CB -0.386 38.110 38.487 0.015 0.000 0.997 15 N HN 0.003 nan 8.380 nan 0.000 0.426 16 V N 0.398 120.297 119.914 -0.025 0.000 2.270 16 V HA -0.238 3.882 4.120 -0.000 0.000 0.245 16 V C 1.702 177.694 176.094 -0.170 0.000 1.043 16 V CA 1.461 63.679 62.300 -0.136 0.000 1.014 16 V CB -0.751 30.911 31.823 -0.269 0.000 0.645 16 V HN 0.247 nan 8.190 nan 0.000 0.447 17 Y N 0.489 120.771 120.300 -0.030 0.000 2.128 17 Y HA -0.286 4.263 4.550 -0.000 0.000 0.284 17 Y C 2.601 178.502 175.900 0.001 0.000 1.154 17 Y CA 2.221 60.307 58.100 -0.022 0.000 1.149 17 Y CB -0.360 38.091 38.460 -0.015 0.000 0.976 17 Y HN 0.146 nan 8.280 nan 0.000 0.505 18 K N -0.147 120.349 120.400 0.160 0.000 2.032 18 K HA -0.195 4.125 4.320 -0.000 0.000 0.209 18 K C 1.913 178.559 176.600 0.078 0.000 1.048 18 K CA 2.076 58.425 56.287 0.102 0.000 0.927 18 K CB -0.277 32.270 32.500 0.078 0.000 0.712 18 K HN 0.223 nan 8.250 nan 0.000 0.441 19 T N 1.533 116.123 114.554 0.060 0.000 2.746 19 T HA -0.049 4.301 4.350 -0.000 0.000 0.267 19 T C 1.208 175.959 174.700 0.085 0.000 1.039 19 T CA 0.974 63.115 62.100 0.068 0.000 1.142 19 T CB -0.175 68.730 68.868 0.062 0.000 0.866 19 T HN 0.115 nan 8.240 nan 0.000 0.444 23 Q N -0.322 119.529 119.800 0.085 0.000 2.619 23 Q HA 0.219 4.559 4.340 -0.000 0.000 0.230 23 Q C 1.569 177.622 176.000 0.089 0.000 0.871 23 Q CA 0.081 55.935 55.803 0.085 0.000 0.934 23 Q CB 0.246 29.047 28.738 0.105 0.000 1.183 23 Q HN 0.058 nan 8.270 nan 0.000 0.631 24 F N 2.713 122.648 119.950 -0.025 0.000 2.051 24 F HA -0.190 4.337 4.527 -0.000 0.000 0.296 24 F C 1.852 177.604 175.800 -0.080 0.000 1.122 24 F CA 1.591 59.536 58.000 -0.091 0.000 1.201 24 F CB -0.012 38.866 39.000 -0.202 0.000 0.978 24 F HN 0.022 nan 8.300 nan 0.000 0.472 25 N N 0.481 119.252 118.700 0.118 0.000 2.106 25 N HA -0.076 4.664 4.740 -0.000 0.000 0.188 25 N C -0.776 174.710 175.510 -0.040 0.000 1.029 25 N CA 1.679 54.748 53.050 0.032 0.000 0.848 25 N CB -1.934 36.614 38.487 0.103 0.000 1.007 25 N HN 0.246 nan 8.380 nan 0.000 0.423 26 P HA -0.004 nan 4.420 nan 0.000 0.216 26 P C 1.317 178.592 177.300 -0.041 0.000 1.150 26 P CA 1.284 64.375 63.100 -0.016 0.000 0.837 26 P CB 0.056 31.759 31.700 0.004 0.000 0.786 27 S N -0.729 114.922 115.700 -0.082 0.000 2.387 27 S HA -0.092 4.378 4.470 -0.000 0.000 0.226 27 S C 1.735 176.257 174.600 -0.130 0.000 1.026 27 S CA 0.680 58.822 58.200 -0.096 0.000 0.972 27 S CB -1.030 62.102 63.200 -0.113 0.000 0.814 27 S HN 0.061 nan 8.310 nan 0.000 0.477 28 L N 2.193 123.252 121.223 -0.274 0.000 2.093 28 L HA 0.030 4.370 4.340 -0.000 0.000 0.208 28 L C 2.193 179.065 176.870 0.003 0.000 1.085 28 L CA 1.584 56.287 54.840 -0.227 0.000 0.755 28 L CB -0.403 41.401 42.059 -0.426 0.000 0.904 28 L HN 0.118 nan 8.230 nan 0.000 0.435 29 R N -0.693 119.795 120.500 -0.020 0.000 2.096 29 R HA -0.189 4.151 4.340 -0.000 0.000 0.235 29 R C 2.087 178.403 176.300 0.027 0.000 1.127 29 R CA 1.523 57.630 56.100 0.011 0.000 0.968 29 R CB -0.618 29.681 30.300 -0.001 0.000 0.861 29 R HN 0.467 nan 8.270 nan 0.000 0.440 30 N N 0.603 119.321 118.700 0.031 0.000 2.142 30 N HA -0.191 4.548 4.740 -0.000 0.000 0.186 30 N C 1.521 177.073 175.510 0.069 0.000 1.023 30 N CA 1.031 54.104 53.050 0.039 0.000 0.852 30 N CB -0.192 38.315 38.487 0.035 0.000 0.998 30 N HN 0.140 nan 8.380 nan 0.000 0.424 31 F N 0.776 120.697 119.950 -0.049 0.000 2.134 31 F HA -0.008 4.519 4.527 -0.000 0.000 0.299 31 F C 1.827 177.623 175.800 -0.006 0.000 1.097 31 F CA 1.220 59.203 58.000 -0.029 0.000 1.264 31 F CB -0.247 38.715 39.000 -0.062 0.000 1.001 31 F HN 0.070 nan 8.300 nan 0.000 0.479 32 I N 0.496 121.056 120.570 -0.015 0.000 2.179 32 I HA -0.208 3.962 4.170 -0.000 0.000 0.242 32 I C 2.003 178.053 176.117 -0.113 0.000 1.088 32 I CA 0.571 61.804 61.300 -0.112 0.000 1.357 32 I CB -1.145 36.852 38.000 -0.004 0.000 1.051 32 I HN 0.230 nan 8.210 nan 0.000 0.409 36 K N 0.812 121.255 120.400 0.072 0.000 2.063 36 K HA -0.049 4.271 4.320 -0.000 0.000 0.208 36 K C 2.134 178.803 176.600 0.114 0.000 1.048 36 K CA 1.411 57.758 56.287 0.099 0.000 0.928 36 K CB -0.098 32.430 32.500 0.046 0.000 0.713 36 K HN 0.146 nan 8.250 nan 0.000 0.442 37 N N 0.308 119.064 118.700 0.093 0.000 2.120 37 N HA -0.185 4.555 4.740 -0.000 0.000 0.188 37 N C 1.657 177.254 175.510 0.145 0.000 1.024 37 N CA 1.060 54.163 53.050 0.088 0.000 0.852 37 N CB -0.373 38.147 38.487 0.055 0.000 1.003 37 N HN 0.196 nan 8.380 nan 0.000 0.424 38 Y N 2.187 122.490 120.300 0.004 0.000 2.181 38 Y HA -0.138 4.412 4.550 -0.001 0.000 0.288 38 Y C 2.416 178.276 175.900 -0.067 0.000 1.146 38 Y CA 1.467 59.536 58.100 -0.051 0.000 1.164 38 Y CB -0.604 37.805 38.460 -0.084 0.000 0.982 38 Y HN 0.226 nan 8.280 nan 0.000 0.515 39 E N 0.484 120.725 120.200 0.068 0.000 2.058 39 E HA -0.297 4.053 4.350 -0.000 0.000 0.194 39 E C 2.001 178.591 176.600 -0.016 0.000 0.997 39 E CA 2.018 58.426 56.400 0.013 0.000 0.801 39 E CB -0.101 29.753 29.700 0.256 0.000 0.746 39 E HN 0.531 nan 8.360 nan 0.000 0.450 40 K N 0.739 121.158 120.400 0.032 0.000 2.097 40 K HA -0.020 4.300 4.320 -0.000 0.000 0.206 40 K C 1.971 178.569 176.600 -0.004 0.000 1.049 40 K CA 1.473 57.769 56.287 0.014 0.000 0.933 40 K CB -0.649 31.867 32.500 0.026 0.000 0.717 40 K HN 0.167 nan 8.250 nan 0.000 0.442 41 A N 1.443 124.269 122.820 0.009 0.000 1.902 41 A HA -0.006 4.314 4.320 -0.000 0.000 0.217 41 A C 2.274 179.832 177.584 -0.043 0.000 1.181 41 A CA 1.471 53.513 52.037 0.009 0.000 0.623 41 A CB -0.771 18.271 19.000 0.070 0.000 0.818 41 A HN 0.290 nan 8.150 nan 0.000 0.443 42 L N -0.772 120.377 121.223 -0.123 0.000 2.093 42 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 42 L C 3.065 179.855 176.870 -0.133 0.000 1.085 42 L CA 0.983 55.707 54.840 -0.194 0.000 0.755 42 L CB -0.516 41.312 42.059 -0.386 0.000 0.904 42 L HN 0.428 nan 8.230 nan 0.000 0.435 43 A N 0.309 123.072 122.820 -0.095 0.000 1.972 43 A HA -0.134 4.185 4.320 -0.000 0.000 0.219 43 A C 2.385 179.959 177.584 -0.017 0.000 1.169 43 A CA 1.687 53.694 52.037 -0.050 0.000 0.635 43 A CB -1.165 17.819 19.000 -0.027 0.000 0.810 43 A HN 0.453 nan 8.150 nan 0.000 0.446 44 G N -0.778 108.010 108.800 -0.020 0.000 2.422 44 G HA2 -0.049 3.910 3.960 -0.000 0.000 0.218 44 G HA3 -0.049 3.910 3.960 -0.000 0.000 0.218 44 G C 1.434 176.321 174.900 -0.021 0.000 1.140 44 G CA 1.096 46.192 45.100 -0.006 0.000 0.775 44 G HN 0.314 nan 8.290 nan 0.000 0.545 45 V N 0.975 120.859 119.914 -0.051 0.000 2.427 45 V HA -0.171 3.949 4.120 -0.000 0.000 0.248 45 V C 3.102 179.135 176.094 -0.103 0.000 1.051 45 V CA 2.225 64.479 62.300 -0.076 0.000 1.048 45 V CB -0.838 30.938 31.823 -0.078 0.000 0.666 45 V HN 0.369 nan 8.190 nan 0.000 0.456 46 T N -0.643 113.848 114.554 -0.104 0.000 2.597 46 T HA -0.290 4.060 4.350 -0.000 0.000 0.267 46 T C 1.737 176.273 174.700 -0.273 0.000 1.053 46 T CA 2.453 64.443 62.100 -0.184 0.000 1.165 46 T CB -0.430 68.326 68.868 -0.186 0.000 0.863 46 T HN 0.517 nan 8.240 nan 0.000 0.427 47 Y N 0.679 120.924 120.300 -0.091 0.000 2.475 47 Y HA 0.260 4.809 4.550 -0.000 0.000 0.289 47 Y C 2.519 178.342 175.900 -0.128 0.000 1.121 47 Y CA 0.295 58.338 58.100 -0.095 0.000 1.257 47 Y CB -0.330 38.090 38.460 -0.067 0.000 1.026 47 Y HN 0.212 nan 8.280 nan 0.000 0.555 48 A N 0.104 122.908 122.820 -0.027 0.000 1.898 48 A HA -0.132 4.188 4.320 -0.000 0.000 0.216 48 A C 2.400 179.846 177.584 -0.230 0.000 1.181 48 A CA 1.664 53.645 52.037 -0.093 0.000 0.620 48 A CB -1.087 17.860 19.000 -0.090 0.000 0.819 48 A HN 0.378 nan 8.150 nan 0.000 0.442 49 A N -0.324 122.280 122.820 -0.361 0.000 1.902 49 A HA -0.155 4.165 4.320 -0.000 0.000 0.217 49 A C 2.147 179.028 177.584 -1.172 0.000 1.181 49 A CA 1.904 53.453 52.037 -0.812 0.000 0.623 49 A CB -0.442 18.204 19.000 -0.591 0.000 0.818 49 A HN 0.519 nan 8.150 nan 0.000 0.443 50 K N -0.635 119.428 120.400 -0.562 0.000 2.057 50 K HA -0.127 4.192 4.320 -0.000 0.000 0.207 50 K C 2.055 178.544 176.600 -0.184 0.000 1.049 50 K CA 1.379 57.482 56.287 -0.307 0.000 0.931 50 K CB -0.507 31.889 32.500 -0.174 0.000 0.714 50 K HN 0.413 nan 8.250 nan 0.000 0.440 51 G N -0.027 108.698 108.800 -0.125 0.000 2.422 51 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.218 51 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.218 51 G C 1.379 176.257 174.900 -0.037 0.000 1.146 51 G CA 0.839 45.914 45.100 -0.041 0.000 0.769 51 G HN 0.412 nan 8.290 nan 0.000 0.547 52 Y N 1.057 121.194 120.300 -0.271 0.000 2.163 52 Y HA 0.020 4.570 4.550 -0.000 0.000 0.288 52 Y C 2.442 178.329 175.900 -0.021 0.000 1.136 52 Y CA 1.281 59.263 58.100 -0.196 0.000 1.147 52 Y CB -0.411 37.871 38.460 -0.297 0.000 0.987 52 Y HN 0.242 nan 8.280 nan 0.000 0.509 53 F N 0.011 119.917 119.950 -0.072 0.000 2.186 53 F HA -0.196 4.331 4.527 -0.000 0.000 0.299 53 F C 2.007 177.762 175.800 -0.075 0.000 1.090 53 F CA 0.571 58.508 58.000 -0.105 0.000 1.307 53 F CB -0.326 38.678 39.000 0.007 0.000 1.019 53 F HN 0.047 nan 8.300 nan 0.000 0.489 54 D N 0.943 121.406 120.400 0.104 0.000 2.144 54 D HA -0.152 4.488 4.640 -0.000 0.000 0.199 54 D C 2.267 178.580 176.300 0.021 0.000 0.984 54 D CA 1.339 55.374 54.000 0.059 0.000 0.834 54 D CB -0.505 40.319 40.800 0.039 0.000 0.955 54 D HN 0.239 nan 8.370 nan 0.000 0.465 55 A N 0.347 123.153 122.820 -0.024 0.000 1.969 55 A HA -0.094 4.226 4.320 -0.000 0.000 0.218 55 A C 2.098 179.637 177.584 -0.076 0.000 1.169 55 A CA 0.751 52.760 52.037 -0.046 0.000 0.635 55 A CB -0.577 18.391 19.000 -0.055 0.000 0.810 55 A HN 0.228 nan 8.150 nan 0.000 0.445 56 L N -0.253 120.891 121.223 -0.131 0.000 2.093 56 L HA -0.074 4.266 4.340 -0.000 0.000 0.208 56 L C 2.358 179.231 176.870 0.004 0.000 1.085 56 L CA 1.560 56.330 54.840 -0.116 0.000 0.755 56 L CB -0.344 41.623 42.059 -0.154 0.000 0.904 56 L HN 0.151 nan 8.230 nan 0.000 0.435 57 V N -0.546 119.416 119.914 0.081 0.000 2.343 57 V HA -0.214 3.906 4.120 -0.000 0.000 0.247 57 V C 1.756 177.975 176.094 0.209 0.000 1.051 57 V CA 1.352 63.777 62.300 0.209 0.000 1.036 57 V CB -0.705 31.196 31.823 0.130 0.000 0.654 57 V HN 0.422 nan 8.190 nan 0.000 0.451 61 E N 0.711 120.928 120.200 0.028 0.000 2.051 61 E HA 0.020 4.369 4.350 -0.000 0.000 0.192 61 E C 2.415 179.017 176.600 0.003 0.000 0.991 61 E CA 1.035 57.509 56.400 0.123 0.000 0.799 61 E CB -0.113 29.693 29.700 0.177 0.000 0.748 61 E HN 0.419 nan 8.360 nan 0.000 0.449 62 L N 0.609 121.820 121.223 -0.021 0.000 2.046 62 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 62 L C 2.630 179.463 176.870 -0.061 0.000 1.077 62 L CA 0.983 55.804 54.840 -0.031 0.000 0.747 62 L CB -0.559 41.483 42.059 -0.028 0.000 0.896 62 L HN 0.154 nan 8.230 nan 0.000 0.432 63 A N -0.259 122.495 122.820 -0.109 0.000 1.902 63 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 63 A C 2.507 180.017 177.584 -0.123 0.000 1.181 63 A CA 2.085 54.045 52.037 -0.129 0.000 0.623 63 A CB -0.629 18.260 19.000 -0.185 0.000 0.818 63 A HN 0.406 nan 8.150 nan 0.000 0.443 64 S N 0.030 115.640 115.700 -0.149 0.000 2.383 64 S HA -0.181 4.288 4.470 -0.000 0.000 0.229 64 S C 1.557 176.137 174.600 -0.034 0.000 1.030 64 S CA 1.696 59.842 58.200 -0.089 0.000 1.002 64 S CB -0.292 62.884 63.200 -0.040 0.000 0.829 64 S HN 0.754 nan 8.310 nan 0.000 0.467 65 E N 1.475 121.660 120.200 -0.024 0.000 2.489 65 E HA 0.078 4.428 4.350 -0.000 0.000 0.193 65 E C 0.705 177.296 176.600 -0.016 0.000 1.057 65 E CA -0.057 56.337 56.400 -0.009 0.000 0.866 65 E CB 0.186 29.887 29.700 0.002 0.000 0.916 65 E HN 0.501 nan 8.360 nan 0.000 0.500 66 S N 0.033 115.716 115.700 -0.029 0.000 2.600 66 S HA 0.049 4.519 4.470 -0.000 0.000 0.265 66 S C 1.096 175.684 174.600 -0.021 0.000 1.325 66 S CA -0.535 57.649 58.200 -0.027 0.000 1.002 66 S CB 1.338 64.516 63.200 -0.037 0.000 0.921 66 S HN 0.076 nan 8.310 nan 0.000 0.554 67 Q N 1.078 120.868 119.800 -0.017 0.000 2.119 67 Q HA 0.051 4.391 4.340 -0.000 0.000 0.201 67 Q C 1.364 177.355 176.000 -0.015 0.000 0.972 67 Q CA 1.263 57.058 55.803 -0.013 0.000 0.847 67 Q CB -0.255 28.477 28.738 -0.010 0.000 0.903 67 Q HN 0.973 nan 8.270 nan 0.000 0.433 68 G N -0.949 107.840 108.800 -0.019 0.000 4.165 68 G HA2 0.142 4.102 3.960 -0.000 0.000 0.287 68 G HA3 0.142 4.102 3.960 -0.000 0.000 0.287 68 G C 0.107 174.992 174.900 -0.025 0.000 1.019 68 G CA -0.258 44.830 45.100 -0.019 0.000 0.806 68 G HN 0.041 nan 8.290 nan 0.000 0.447 69 S N 0.120 115.799 115.700 -0.035 0.000 2.843 69 S HA 0.197 4.666 4.470 -0.000 0.000 0.249 69 S C 1.489 176.051 174.600 -0.063 0.000 1.047 69 S CA -0.547 57.625 58.200 -0.047 0.000 1.042 69 S CB 0.612 63.780 63.200 -0.052 0.000 0.936 69 S HN 0.290 nan 8.310 nan 0.000 0.531 70 K N 1.679 122.047 120.400 -0.053 0.000 2.063 70 K HA -0.190 4.129 4.320 -0.000 0.000 0.208 70 K C 1.480 178.033 176.600 -0.078 0.000 1.048 70 K CA 1.813 58.063 56.287 -0.062 0.000 0.928 70 K CB -0.118 32.360 32.500 -0.037 0.000 0.713 70 K HN 0.347 nan 8.250 nan 0.000 0.442 71 E N 1.063 121.229 120.200 -0.057 0.000 2.333 71 E HA -0.138 4.212 4.350 -0.000 0.000 0.198 71 E C 1.591 178.143 176.600 -0.080 0.000 1.007 71 E CA 0.794 57.163 56.400 -0.052 0.000 0.845 71 E CB -0.442 29.244 29.700 -0.023 0.000 0.766 71 E HN 0.298 nan 8.360 nan 0.000 0.507 72 L N 0.372 121.532 121.223 -0.105 0.000 2.395 72 L HA 0.135 4.475 4.340 -0.000 0.000 0.218 72 L C 2.264 178.989 176.870 -0.242 0.000 1.130 72 L CA 0.654 55.409 54.840 -0.141 0.000 0.826 72 L CB -0.494 41.495 42.059 -0.118 0.000 0.941 72 L HN 0.316 nan 8.230 nan 0.000 0.451 73 G N -0.197 108.427 108.800 -0.293 0.000 2.440 73 G HA2 -0.294 3.665 3.960 -0.000 0.000 0.218 73 G HA3 -0.294 3.665 3.960 -0.000 0.000 0.218 73 G C 1.306 175.767 174.900 -0.732 0.000 1.154 73 G CA 0.782 45.546 45.100 -0.561 0.000 0.767 73 G HN 0.253 nan 8.290 nan 0.000 0.552 74 D N 0.043 120.240 120.400 -0.339 0.000 2.144 74 D HA -0.074 4.566 4.640 -0.000 0.000 0.200 74 D C 2.801 179.054 176.300 -0.078 0.000 0.978 74 D CA 0.643 54.572 54.000 -0.118 0.000 0.833 74 D CB -0.052 40.748 40.800 0.001 0.000 0.961 74 D HN 0.168 nan 8.370 nan 0.000 0.470 75 V N 1.046 120.882 119.914 -0.131 0.000 2.287 75 V HA -0.244 3.876 4.120 -0.000 0.000 0.248 75 V C 2.767 178.641 176.094 -0.367 0.000 1.053 75 V CA 1.200 63.389 62.300 -0.186 0.000 1.027 75 V CB -0.470 31.249 31.823 -0.174 0.000 0.646 75 V HN 0.212 nan 8.190 nan 0.000 0.447 76 L N -1.323 119.694 121.223 -0.344 0.000 2.046 76 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 76 L C 2.404 179.198 176.870 -0.127 0.000 1.077 76 L CA 1.777 56.430 54.840 -0.311 0.000 0.747 76 L CB -0.604 41.282 42.059 -0.289 0.000 0.896 76 L HN 0.248 nan 8.230 nan 0.000 0.432 77 F N 0.197 120.071 119.950 -0.127 0.000 2.126 77 F HA -0.205 4.322 4.527 0.000 0.000 0.299 77 F C 2.007 177.763 175.800 -0.073 0.000 1.096 77 F CA 0.091 58.045 58.000 -0.077 0.000 1.255 77 F CB -0.206 38.772 39.000 -0.037 0.000 0.997 77 F HN 0.290 nan 8.300 nan 0.000 0.479 81 E N 0.957 121.140 120.200 -0.028 0.000 2.072 81 E HA -0.068 4.282 4.350 -0.000 0.000 0.191 81 E C 1.754 178.344 176.600 -0.017 0.000 0.985 81 E CA 2.177 58.575 56.400 -0.004 0.000 0.801 81 E CB -0.282 29.440 29.700 0.037 0.000 0.750 81 E HN 0.334 nan 8.360 nan 0.000 0.452 82 V N 0.998 120.910 119.914 -0.003 0.000 2.295 82 V HA -0.264 3.856 4.120 -0.000 0.000 0.246 82 V C 2.268 178.317 176.094 -0.076 0.000 1.049 82 V CA 2.068 64.368 62.300 0.000 0.000 1.024 82 V CB -0.747 31.149 31.823 0.122 0.000 0.648 82 V HN 0.420 nan 8.190 nan 0.000 0.447 83 H N 0.598 119.517 119.070 -0.252 0.000 2.289 83 H HA -0.177 4.378 4.556 -0.000 0.000 0.294 83 H C 2.582 177.629 175.328 -0.468 0.000 1.095 83 H CA 2.249 57.935 56.048 -0.603 0.000 1.256 83 H CB -0.261 28.567 29.762 -1.557 0.000 1.359 83 H HN 0.357 nan 8.280 nan 0.000 0.487 84 R N 0.378 120.749 120.500 -0.214 0.000 2.073 84 R HA -0.132 4.208 4.340 -0.000 0.000 0.234 84 R C 2.627 178.951 176.300 0.039 0.000 1.134 84 R CA 1.470 57.565 56.100 -0.008 0.000 0.952 84 R CB -0.147 30.172 30.300 0.030 0.000 0.850 84 R HN 0.450 nan 8.270 nan 0.000 0.433 85 Q N 0.166 119.977 119.800 0.020 0.000 2.084 85 Q HA -0.140 4.200 4.340 -0.000 0.000 0.202 85 Q C 2.121 178.161 176.000 0.066 0.000 0.978 85 Q CA 1.403 57.227 55.803 0.036 0.000 0.844 85 Q CB -0.073 28.678 28.738 0.021 0.000 0.898 85 Q HN 0.384 nan 8.270 nan 0.000 0.426 86 I N 0.196 120.813 120.570 0.078 0.000 2.142 86 I HA -0.300 3.870 4.170 -0.000 0.000 0.240 86 I C 2.531 178.792 176.117 0.241 0.000 1.078 86 I CA 1.162 62.550 61.300 0.148 0.000 1.343 86 I CB -0.261 37.816 38.000 0.129 0.000 1.046 86 I HN 0.213 nan 8.210 nan 0.000 0.405 87 Q N 1.576 121.501 119.800 0.208 0.000 2.135 87 Q HA -0.278 4.062 4.340 -0.000 0.000 0.204 87 Q C 1.797 177.846 176.000 0.083 0.000 0.981 87 Q CA 2.190 58.105 55.803 0.186 0.000 0.856 87 Q CB -0.481 28.437 28.738 0.300 0.000 0.902 87 Q HN 0.443 nan 8.270 nan 0.000 0.425 88 N N -0.978 117.769 118.700 0.079 0.000 2.166 88 N HA -0.174 4.566 4.740 -0.000 0.000 0.186 88 N C 1.473 177.000 175.510 0.028 0.000 1.019 88 N CA 1.473 54.545 53.050 0.037 0.000 0.856 88 N CB -0.049 38.460 38.487 0.037 0.000 0.993 88 N HN 0.246 nan 8.380 nan 0.000 0.426 89 Q N -0.238 119.609 119.800 0.079 0.000 2.123 89 Q HA -0.035 4.305 4.340 -0.000 0.000 0.199 89 Q C 1.923 177.904 176.000 -0.032 0.000 0.966 89 Q CA 0.499 56.355 55.803 0.088 0.000 0.845 89 Q CB -0.504 28.356 28.738 0.203 0.000 0.907 89 Q HN 0.402 nan 8.270 nan 0.000 0.439 90 L N 1.469 122.593 121.223 -0.166 0.000 2.083 90 L HA -0.153 4.187 4.340 -0.000 0.000 0.209 90 L C 1.807 178.502 176.870 -0.293 0.000 1.083 90 L CA 1.801 56.320 54.840 -0.536 0.000 0.752 90 L CB -0.327 41.374 42.059 -0.597 0.000 0.899 90 L HN 0.141 nan 8.230 nan 0.000 0.433 91 E N -0.812 119.294 120.200 -0.158 0.000 2.150 91 E HA -0.110 4.239 4.350 -0.000 0.000 0.193 91 E C 0.743 177.297 176.600 -0.076 0.000 0.985 91 E CA 0.347 56.680 56.400 -0.112 0.000 0.814 91 E CB 0.043 29.695 29.700 -0.080 0.000 0.752 91 E HN 0.492 nan 8.360 nan 0.000 0.466 95 K N 0.180 120.602 120.400 0.037 0.000 2.032 95 K HA -0.154 4.165 4.320 -0.000 0.000 0.209 95 K C 1.922 178.592 176.600 0.116 0.000 1.048 95 K CA 2.224 58.552 56.287 0.067 0.000 0.927 95 K CB -0.194 32.325 32.500 0.031 0.000 0.712 95 K HN 0.530 nan 8.250 nan 0.000 0.441 96 S N -0.338 115.420 115.700 0.096 0.000 2.414 96 S HA -0.123 4.347 4.470 -0.000 0.000 0.227 96 S C 1.886 176.555 174.600 0.115 0.000 1.022 96 S CA 0.411 58.664 58.200 0.088 0.000 0.958 96 S CB -0.524 62.715 63.200 0.064 0.000 0.797 96 S HN 0.436 nan 8.310 nan 0.000 0.493 97 F N 2.221 122.171 119.950 0.000 0.000 2.126 97 F HA -0.074 4.453 4.527 -0.000 0.000 0.299 97 F C 2.255 178.066 175.800 0.019 0.000 1.096 97 F CA 2.121 60.118 58.000 -0.005 0.000 1.255 97 F CB -0.753 38.213 39.000 -0.055 0.000 0.997 97 F HN 0.467 nan 8.300 nan 0.000 0.479 98 H N -0.270 118.824 119.070 0.041 0.000 2.276 98 H HA -0.051 4.504 4.556 -0.000 0.000 0.307 98 H C 2.098 177.395 175.328 -0.052 0.000 1.061 98 H CA 2.164 58.191 56.048 -0.035 0.000 1.336 98 H CB -0.466 29.315 29.762 0.032 0.000 1.396 98 H HN 0.073 nan 8.280 nan 0.000 0.503 99 N N 0.177 118.922 118.700 0.074 0.000 2.223 99 N HA -0.100 4.639 4.740 -0.000 0.000 0.185 99 N C 1.441 176.925 175.510 -0.042 0.000 1.016 99 N CA 1.497 54.564 53.050 0.028 0.000 0.863 99 N CB 0.040 38.584 38.487 0.095 0.000 0.983 99 N HN 0.620 nan 8.380 nan 0.000 0.429 100 E N -0.194 119.978 120.200 -0.046 0.000 2.110 100 E HA 0.129 4.479 4.350 -0.000 0.000 0.194 100 E C 1.814 178.364 176.600 -0.083 0.000 0.944 100 E CA -0.235 56.140 56.400 -0.041 0.000 0.899 100 E CB -0.140 29.547 29.700 -0.022 0.000 0.907 100 E HN 0.033 nan 8.360 nan 0.000 0.473 101 L N 1.422 122.559 121.223 -0.143 0.000 1.943 101 L HA -0.201 4.139 4.340 -0.000 0.000 0.215 101 L C 2.335 179.084 176.870 -0.201 0.000 1.074 101 L CA 1.456 56.185 54.840 -0.184 0.000 0.759 101 L CB -0.212 41.679 42.059 -0.279 0.000 0.888 101 L HN 0.143 nan 8.230 nan 0.000 0.433 102 L N -1.093 119.905 121.223 -0.374 0.000 2.027 102 L HA -0.203 4.137 4.340 -0.000 0.000 0.206 102 L C 2.523 179.268 176.870 -0.209 0.000 1.074 102 L CA 1.759 56.407 54.840 -0.320 0.000 0.745 102 L CB -0.946 40.870 42.059 -0.404 0.000 0.898 102 L HN 0.333 nan 8.230 nan 0.000 0.433 103 T N -0.794 113.603 114.554 -0.263 0.000 2.652 103 T HA -0.256 4.094 4.350 -0.000 0.000 0.267 103 T C 1.920 176.589 174.700 -0.050 0.000 1.039 103 T CA 1.512 63.505 62.100 -0.179 0.000 1.153 103 T CB -0.196 68.552 68.868 -0.199 0.000 0.863 103 T HN 0.367 nan 8.240 nan 0.000 0.428 104 Q N 0.151 119.958 119.800 0.011 0.000 2.119 104 Q HA 0.071 4.411 4.340 -0.000 0.000 0.201 104 Q C 2.439 178.546 176.000 0.178 0.000 0.972 104 Q CA 0.933 56.816 55.803 0.134 0.000 0.847 104 Q CB -0.281 28.625 28.738 0.279 0.000 0.903 104 Q HN 0.465 nan 8.270 nan 0.000 0.433 105 L N 0.314 121.642 121.223 0.176 0.000 2.056 105 L HA -0.185 4.155 4.340 -0.000 0.000 0.207 105 L C 2.346 179.265 176.870 0.083 0.000 1.078 105 L CA 1.119 56.068 54.840 0.182 0.000 0.749 105 L CB -0.292 41.879 42.059 0.187 0.000 0.901 105 L HN 0.273 nan 8.230 nan 0.000 0.433 106 E N -0.087 120.134 120.200 0.034 0.000 2.077 106 E HA -0.270 4.080 4.350 -0.000 0.000 0.193 106 E C 2.240 178.843 176.600 0.005 0.000 0.989 106 E CA 1.157 57.562 56.400 0.008 0.000 0.800 106 E CB 0.086 29.773 29.700 -0.022 0.000 0.746 106 E HN 0.440 nan 8.360 nan 0.000 0.452 107 Q N -0.001 119.802 119.800 0.005 0.000 2.096 107 Q HA -0.193 4.147 4.340 -0.000 0.000 0.204 107 Q C 2.103 178.096 176.000 -0.011 0.000 0.982 107 Q CA 1.392 57.194 55.803 -0.001 0.000 0.850 107 Q CB 0.100 28.838 28.738 0.000 0.000 0.901 107 Q HN 0.050 nan 8.270 nan 0.000 0.422 108 K N -0.064 120.323 120.400 -0.022 0.000 2.025 108 K HA -0.114 4.206 4.320 -0.000 0.000 0.207 108 K C 2.254 178.852 176.600 -0.003 0.000 1.049 108 K CA 1.566 57.823 56.287 -0.050 0.000 0.933 108 K CB -0.671 31.771 32.500 -0.096 0.000 0.714 108 K HN 0.297 nan 8.250 nan 0.000 0.438 109 V N -0.329 119.598 119.914 0.021 0.000 2.407 109 V HA -0.170 3.950 4.120 -0.000 0.000 0.248 109 V C 2.193 178.287 176.094 -0.000 0.000 1.055 109 V CA 1.778 64.094 62.300 0.026 0.000 1.049 109 V CB -0.524 31.314 31.823 0.025 0.000 0.662 109 V HN 0.068 nan 8.190 nan 0.000 0.455 110 E N 0.663 120.856 120.200 -0.011 0.000 2.106 110 E HA -0.047 4.303 4.350 -0.000 0.000 0.192 110 E C 2.015 178.575 176.600 -0.065 0.000 0.984 110 E CA 1.422 57.800 56.400 -0.036 0.000 0.806 110 E CB -0.506 29.178 29.700 -0.027 0.000 0.750 110 E HN 0.674 nan 8.360 nan 0.000 0.458 111 L N 0.572 121.786 121.223 -0.014 0.000 1.989 111 L HA -0.241 4.099 4.340 -0.000 0.000 0.211 111 L C 1.945 178.828 176.870 0.021 0.000 1.071 111 L CA 1.606 56.477 54.840 0.051 0.000 0.749 111 L CB -0.474 41.654 42.059 0.115 0.000 0.890 111 L HN 0.149 nan 8.230 nan 0.000 0.431 112 D N -0.488 119.925 120.400 0.021 0.000 2.104 112 D HA -0.192 4.447 4.640 -0.000 0.000 0.194 112 D C 2.363 178.648 176.300 -0.026 0.000 0.994 112 D CA 1.693 55.709 54.000 0.027 0.000 0.830 112 D CB -0.244 40.579 40.800 0.038 0.000 0.959 112 D HN 0.295 nan 8.370 nan 0.000 0.452 113 S N 0.705 116.370 115.700 -0.059 0.000 2.402 113 S HA -0.231 4.239 4.470 -0.000 0.000 0.233 113 S C 1.760 176.263 174.600 -0.161 0.000 1.030 113 S CA 1.143 59.294 58.200 -0.082 0.000 1.003 113 S CB -0.208 62.948 63.200 -0.072 0.000 0.813 113 S HN 0.362 nan 8.310 nan 0.000 0.477 114 R N -1.185 119.115 120.500 -0.333 0.000 2.223 114 R HA 0.287 4.627 4.340 -0.000 0.000 0.198 114 R C 1.215 177.190 176.300 -0.541 0.000 0.984 114 R CA 0.806 56.566 56.100 -0.566 0.000 1.018 114 R CB -0.304 29.451 30.300 -0.909 0.000 0.945 114 R HN 0.595 nan 8.270 nan 0.000 0.479 115 Y N -0.560 119.742 120.300 0.003 0.000 2.572 115 Y HA 0.251 4.801 4.550 -0.000 0.000 0.274 115 Y C 1.960 177.860 175.900 0.001 0.000 1.135 115 Y CA -0.643 57.457 58.100 0.000 0.000 1.230 115 Y CB 0.269 38.727 38.460 -0.003 0.000 1.293 115 Y HN -0.161 nan 8.280 nan 0.000 0.501 116 L N 0.641 121.944 121.223 0.134 0.000 2.013 116 L HA -0.308 4.031 4.340 -0.000 0.000 0.212 116 L C 2.540 179.438 176.870 0.046 0.000 1.073 116 L CA 2.173 57.075 54.840 0.103 0.000 0.753 116 L CB -0.450 41.673 42.059 0.107 0.000 0.890 116 L HN 0.406 nan 8.230 nan 0.000 0.432 117 S N -0.159 115.564 115.700 0.037 0.000 2.389 117 S HA -0.310 4.160 4.470 -0.000 0.000 0.231 117 S C 2.027 176.628 174.600 0.003 0.000 1.052 117 S CA 1.347 59.556 58.200 0.015 0.000 1.053 117 S CB -0.811 62.399 63.200 0.016 0.000 0.886 117 S HN 0.505 nan 8.310 nan 0.000 0.456 118 A N 2.022 124.863 122.820 0.035 0.000 1.930 118 A HA 0.403 4.723 4.320 -0.000 0.000 0.217 118 A C 2.541 180.128 177.584 0.004 0.000 1.175 118 A CA 1.607 53.666 52.037 0.037 0.000 0.627 118 A CB -1.383 17.670 19.000 0.088 0.000 0.815 118 A HN 0.870 nan 8.150 nan 0.000 0.443 119 A N -0.310 122.500 122.820 -0.017 0.000 1.902 119 A HA -0.021 4.299 4.320 -0.000 0.000 0.217 119 A C 2.127 179.595 177.584 -0.194 0.000 1.181 119 A CA 1.705 53.700 52.037 -0.069 0.000 0.623 119 A CB -0.633 18.339 19.000 -0.046 0.000 0.818 119 A HN 0.679 nan 8.150 nan 0.000 0.443 120 L N 0.112 121.137 121.223 -0.331 0.000 1.994 120 L HA -0.169 4.170 4.340 -0.000 0.000 0.208 120 L C 2.245 179.079 176.870 -0.060 0.000 1.071 120 L CA 2.481 57.099 54.840 -0.369 0.000 0.745 120 L CB -0.612 41.263 42.059 -0.306 0.000 0.892 120 L HN 0.382 nan 8.230 nan 0.000 0.431 121 K N -0.383 119.999 120.400 -0.030 0.000 2.074 121 K HA -0.260 4.060 4.320 -0.000 0.000 0.209 121 K C 2.215 178.827 176.600 0.021 0.000 1.048 121 K CA 1.947 58.238 56.287 0.008 0.000 0.926 121 K CB -0.342 32.162 32.500 0.006 0.000 0.713 121 K HN 0.334 nan 8.250 nan 0.000 0.444 122 K N 0.522 120.940 120.400 0.030 0.000 2.026 122 K HA -0.223 4.096 4.320 -0.000 0.000 0.208 122 K C 2.281 178.946 176.600 0.107 0.000 1.048 122 K CA 1.477 57.796 56.287 0.054 0.000 0.929 122 K CB -0.263 32.273 32.500 0.061 0.000 0.713 122 K HN 0.141 nan 8.250 nan 0.000 0.439 123 Y N 1.817 122.147 120.300 0.051 0.000 2.097 123 Y HA -0.295 4.255 4.550 -0.000 0.000 0.282 123 Y C 2.183 178.190 175.900 0.178 0.000 1.152 123 Y CA 2.113 60.313 58.100 0.166 0.000 1.136 123 Y CB -0.398 38.101 38.460 0.065 0.000 0.975 123 Y HN 0.220 nan 8.280 nan 0.000 0.498 124 Q N -0.600 119.161 119.800 -0.066 0.000 2.061 124 Q HA -0.203 4.137 4.340 -0.000 0.000 0.204 124 Q C 2.220 178.122 176.000 -0.163 0.000 0.984 124 Q CA 2.512 58.247 55.803 -0.114 0.000 0.846 124 Q CB -0.357 28.418 28.738 0.061 0.000 0.902 124 Q HN 0.486 nan 8.270 nan 0.000 0.421 125 T N 0.757 115.249 114.554 -0.104 0.000 2.708 125 T HA -0.156 4.194 4.350 -0.000 0.000 0.266 125 T C 1.493 176.085 174.700 -0.180 0.000 1.037 125 T CA 1.472 63.508 62.100 -0.108 0.000 1.146 125 T CB -0.157 68.674 68.868 -0.061 0.000 0.865 125 T HN 0.330 nan 8.240 nan 0.000 0.435 126 E N 0.551 120.618 120.200 -0.221 0.000 2.150 126 E HA -0.114 4.236 4.350 -0.000 0.000 0.193 126 E C 2.444 178.697 176.600 -0.579 0.000 0.985 126 E CA 0.537 56.703 56.400 -0.388 0.000 0.814 126 E CB -0.050 29.395 29.700 -0.425 0.000 0.752 126 E HN 0.304 nan 8.360 nan 0.000 0.466 127 Q N 1.222 120.708 119.800 -0.522 0.000 2.046 127 Q HA -0.157 4.183 4.340 -0.000 0.000 0.200 127 Q C 2.075 177.863 176.000 -0.353 0.000 0.975 127 Q CA 1.403 56.929 55.803 -0.461 0.000 0.836 127 Q CB 0.001 28.382 28.738 -0.595 0.000 0.896 127 Q HN 0.190 nan 8.270 nan 0.000 0.428 128 R N -0.285 120.039 120.500 -0.293 0.000 2.081 128 R HA -0.091 4.249 4.340 -0.000 0.000 0.235 128 R C 2.602 178.798 176.300 -0.173 0.000 1.131 128 R CA 1.410 57.390 56.100 -0.201 0.000 0.960 128 R CB -0.318 29.900 30.300 -0.136 0.000 0.856 128 R HN 0.181 nan 8.270 nan 0.000 0.436 129 S N 0.630 116.217 115.700 -0.189 0.000 2.368 129 S HA -0.150 4.319 4.470 -0.000 0.000 0.225 129 S C 1.679 176.181 174.600 -0.165 0.000 1.030 129 S CA 1.365 59.468 58.200 -0.162 0.000 0.999 129 S CB 0.053 63.151 63.200 -0.170 0.000 0.844 129 S HN 0.245 nan 8.310 nan 0.000 0.459 130 K N 0.009 120.277 120.400 -0.220 0.000 2.155 130 K HA 0.019 4.339 4.320 -0.000 0.000 0.203 130 K C 2.290 178.813 176.600 -0.128 0.000 1.052 130 K CA 0.948 57.126 56.287 -0.182 0.000 0.948 130 K CB -0.551 31.808 32.500 -0.236 0.000 0.728 130 K HN 0.494 nan 8.250 nan 0.000 0.448 131 G N 1.593 110.308 108.800 -0.142 0.000 2.408 131 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.217 131 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.217 131 G C 1.004 175.853 174.900 -0.085 0.000 1.150 131 G CA 0.760 45.794 45.100 -0.109 0.000 0.776 131 G HN 0.170 nan 8.290 nan 0.000 0.542 132 D N 1.021 121.367 120.400 -0.089 0.000 2.144 132 D HA 0.002 4.642 4.640 -0.000 0.000 0.200 132 D C 2.798 179.062 176.300 -0.060 0.000 0.978 132 D CA 1.127 55.085 54.000 -0.069 0.000 0.833 132 D CB -0.354 40.404 40.800 -0.069 0.000 0.961 132 D HN 0.297 nan 8.370 nan 0.000 0.470 133 A N 0.688 123.469 122.820 -0.065 0.000 1.930 133 A HA -0.112 4.208 4.320 -0.000 0.000 0.217 133 A C 2.128 179.686 177.584 -0.042 0.000 1.175 133 A CA 0.856 52.862 52.037 -0.052 0.000 0.627 133 A CB -0.570 18.395 19.000 -0.057 0.000 0.815 133 A HN 0.238 nan 8.150 nan 0.000 0.443 134 L N 0.015 121.210 121.223 -0.045 0.000 2.056 134 L HA -0.121 4.218 4.340 -0.000 0.000 0.207 134 L C 1.618 178.466 176.870 -0.037 0.000 1.078 134 L CA 2.421 57.241 54.840 -0.035 0.000 0.749 134 L CB -0.663 41.377 42.059 -0.033 0.000 0.901 134 L HN 0.299 nan 8.230 nan 0.000 0.433 135 D N -0.140 120.234 120.400 -0.042 0.000 2.123 135 D HA -0.230 4.409 4.640 -0.000 0.000 0.196 135 D C 2.128 178.400 176.300 -0.048 0.000 0.992 135 D CA 1.290 55.264 54.000 -0.042 0.000 0.833 135 D CB -0.057 40.718 40.800 -0.042 0.000 0.954 135 D HN 0.379 nan 8.370 nan 0.000 0.455 136 K N 0.172 120.544 120.400 -0.047 0.000 2.032 136 K HA -0.133 4.187 4.320 -0.000 0.000 0.209 136 K C 2.252 178.813 176.600 -0.065 0.000 1.048 136 K CA 1.175 57.432 56.287 -0.051 0.000 0.927 136 K CB -0.118 32.359 32.500 -0.040 0.000 0.712 136 K HN 0.149 nan 8.250 nan 0.000 0.441 137 C N 0.812 120.081 119.300 -0.051 0.000 2.429 137 C HA -0.098 4.362 4.460 -0.000 0.000 0.277 137 C C 2.652 177.584 174.990 -0.098 0.000 1.262 137 C CA 0.753 59.739 59.018 -0.053 0.000 1.733 137 C CB -0.779 26.957 27.740 -0.007 0.000 2.010 137 C HN 0.564 nan 8.230 nan 0.000 0.483 138 Q N 0.556 120.314 119.800 -0.071 0.000 2.124 138 Q HA -0.128 4.212 4.340 -0.000 0.000 0.202 138 Q C 2.499 178.439 176.000 -0.101 0.000 0.977 138 Q CA 1.713 57.473 55.803 -0.072 0.000 0.850 138 Q CB -0.309 28.403 28.738 -0.044 0.000 0.901 138 Q HN 0.754 nan 8.270 nan 0.000 0.429 139 A N 1.205 123.965 122.820 -0.100 0.000 1.902 139 A HA -0.248 4.072 4.320 -0.000 0.000 0.217 139 A C 1.816 179.299 177.584 -0.168 0.000 1.181 139 A CA 1.569 53.543 52.037 -0.105 0.000 0.623 139 A CB -0.440 18.513 19.000 -0.080 0.000 0.818 139 A HN 0.337 nan 8.150 nan 0.000 0.443 140 E N -0.846 119.205 120.200 -0.249 0.000 2.085 140 E HA -0.210 4.140 4.350 -0.000 0.000 0.194 140 E C 1.946 178.137 176.600 -0.682 0.000 0.994 140 E CA 1.302 57.424 56.400 -0.463 0.000 0.801 140 E CB -0.254 29.103 29.700 -0.571 0.000 0.743 140 E HN 0.511 nan 8.360 nan 0.000 0.453 141 L N 1.629 122.518 121.223 -0.557 0.000 2.017 141 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 141 L C 2.207 178.990 176.870 -0.145 0.000 1.073 141 L CA 1.911 56.549 54.840 -0.335 0.000 0.745 141 L CB -0.338 41.646 42.059 -0.125 0.000 0.894 141 L HN -0.101 nan 8.230 nan 0.000 0.432 142 K N -0.420 119.912 120.400 -0.115 0.000 2.063 142 K HA -0.273 4.047 4.320 -0.000 0.000 0.208 142 K C 2.340 178.914 176.600 -0.043 0.000 1.048 142 K CA 1.889 58.144 56.287 -0.054 0.000 0.928 142 K CB -0.187 32.284 32.500 -0.049 0.000 0.713 142 K HN 0.320 nan 8.250 nan 0.000 0.442 143 K N 0.563 120.916 120.400 -0.078 0.000 2.026 143 K HA -0.177 4.143 4.320 -0.000 0.000 0.208 143 K C 2.182 178.780 176.600 -0.003 0.000 1.048 143 K CA 1.405 57.663 56.287 -0.048 0.000 0.929 143 K CB -0.191 32.266 32.500 -0.071 0.000 0.713 143 K HN 0.164 nan 8.250 nan 0.000 0.439 144 L N 1.492 122.710 121.223 -0.007 0.000 2.079 144 L HA -0.142 4.198 4.340 -0.000 0.000 0.210 144 L C 1.909 178.904 176.870 0.209 0.000 1.081 144 L CA 1.631 56.548 54.840 0.129 0.000 0.752 144 L CB -0.187 41.990 42.059 0.198 0.000 0.896 144 L HN 0.078 nan 8.230 nan 0.000 0.433 145 R N -0.733 119.857 120.500 0.150 0.000 2.323 145 R HA -0.009 4.331 4.340 -0.000 0.000 0.198 145 R C 1.768 178.110 176.300 0.070 0.000 0.988 145 R CA 0.330 56.527 56.100 0.162 0.000 1.041 145 R CB -0.019 30.354 30.300 0.121 0.000 0.926 145 R HN 0.408 nan 8.270 nan 0.000 0.476 146 K N 0.736 121.166 120.400 0.050 0.000 2.243 146 K HA -0.076 4.243 4.320 -0.000 0.000 0.201 146 K C 1.125 177.727 176.600 0.002 0.000 1.051 146 K CA 0.905 57.202 56.287 0.017 0.000 0.970 146 K CB 0.244 32.752 32.500 0.012 0.000 0.755 146 K HN 0.207 nan 8.250 nan 0.000 0.465 147 K N 0.852 121.264 120.400 0.019 0.000 2.493 147 K HA 0.109 4.429 4.320 -0.000 0.000 0.207 147 K C 1.375 177.917 176.600 -0.098 0.000 1.033 147 K CA 0.179 56.461 56.287 -0.009 0.000 1.161 147 K CB 0.563 33.082 32.500 0.033 0.000 0.873 147 K HN -0.094 nan 8.250 nan 0.000 0.491 148 S N -0.582 115.012 115.700 -0.176 0.000 2.387 148 S HA -0.140 4.330 4.470 -0.000 0.000 0.226 148 S C 1.315 175.640 174.600 -0.457 0.000 1.026 148 S CA 0.558 58.413 58.200 -0.575 0.000 0.972 148 S CB -0.560 62.406 63.200 -0.390 0.000 0.814 148 S HN 0.506 nan 8.310 nan 0.000 0.477 149 Q N 0.560 120.226 119.800 -0.225 0.000 2.314 149 Q HA 0.538 4.878 4.340 -0.000 0.000 0.258 149 Q C 1.262 177.189 176.000 -0.122 0.000 0.954 149 Q CA 0.039 55.751 55.803 -0.153 0.000 0.890 149 Q CB -0.440 28.244 28.738 -0.090 0.000 1.210 149 Q HN 1.541 nan 8.270 nan 0.000 0.410 150 G N 0.580 109.319 108.800 -0.101 0.000 2.299 150 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.237 150 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.237 150 G C 0.858 175.722 174.900 -0.060 0.000 1.027 150 G CA 0.430 45.491 45.100 -0.066 0.000 0.619 150 G HN 1.592 nan 8.290 nan 0.000 0.513 151 S N 1.384 117.034 115.700 -0.084 0.000 2.560 151 S HA 0.415 4.885 4.470 -0.000 0.000 0.276 151 S C 0.784 175.367 174.600 -0.028 0.000 1.350 151 S CA 0.719 58.888 58.200 -0.051 0.000 1.024 151 S CB 0.953 64.116 63.200 -0.061 0.000 0.864 151 S HN 1.066 nan 8.310 nan 0.000 0.536 152 K N 0.971 121.369 120.400 -0.003 0.000 2.191 152 K HA 0.217 4.537 4.320 -0.000 0.000 0.237 152 K C 0.162 176.777 176.600 0.024 0.000 1.053 152 K CA -0.751 55.540 56.287 0.007 0.000 0.899 152 K CB 0.054 32.560 32.500 0.010 0.000 1.159 152 K HN 0.377 nan 8.250 nan 0.000 0.507 153 N N 0.709 119.425 118.700 0.026 0.000 2.691 153 N HA -0.119 4.621 4.740 -0.000 0.000 0.277 153 N C -1.856 173.695 175.510 0.069 0.000 1.029 153 N CA 0.154 53.227 53.050 0.039 0.000 0.798 153 N CB -0.489 38.020 38.487 0.037 0.000 0.922 153 N HN 0.484 nan 8.380 nan 0.000 0.562 154 P HA -0.150 nan 4.420 nan 0.000 0.222 154 P C 1.083 178.471 177.300 0.147 0.000 1.142 154 P CA 1.208 64.372 63.100 0.107 0.000 0.788 154 P CB 0.324 32.058 31.700 0.058 0.000 0.767 155 Q N -0.420 119.431 119.800 0.086 0.000 2.049 155 Q HA -0.061 4.279 4.340 -0.000 0.000 0.198 155 Q C 1.998 178.026 176.000 0.046 0.000 0.971 155 Q CA 1.402 57.240 55.803 0.058 0.000 0.833 155 Q CB -0.517 28.241 28.738 0.032 0.000 0.896 155 Q HN 0.249 nan 8.270 nan 0.000 0.434 156 K N -0.656 119.775 120.400 0.053 0.000 2.211 156 K HA -0.150 4.170 4.320 -0.000 0.000 0.203 156 K C 1.909 178.534 176.600 0.042 0.000 1.050 156 K CA 1.003 57.309 56.287 0.031 0.000 0.945 156 K CB -0.148 32.372 32.500 0.033 0.000 0.732 156 K HN 0.228 nan 8.250 nan 0.000 0.451 157 Y N 1.625 121.924 120.300 -0.002 0.000 2.163 157 Y HA -0.195 4.355 4.550 -0.000 0.000 0.288 157 Y C 2.356 178.259 175.900 0.005 0.000 1.136 157 Y CA 1.448 59.552 58.100 0.006 0.000 1.147 157 Y CB -0.261 38.208 38.460 0.014 0.000 0.987 157 Y HN -0.113 nan 8.280 nan 0.000 0.509 158 S N 0.373 116.043 115.700 -0.050 0.000 2.383 158 S HA -0.193 4.277 4.470 -0.000 0.000 0.229 158 S C 1.490 175.990 174.600 -0.167 0.000 1.030 158 S CA 1.429 59.559 58.200 -0.118 0.000 1.002 158 S CB -0.416 62.798 63.200 0.023 0.000 0.829 158 S HN 0.570 nan 8.310 nan 0.000 0.467 159 D N 1.092 121.416 120.400 -0.127 0.000 2.117 159 D HA -0.058 4.582 4.640 -0.000 0.000 0.197 159 D C 2.056 178.238 176.300 -0.197 0.000 0.987 159 D CA 0.872 54.797 54.000 -0.125 0.000 0.829 159 D CB -0.117 40.632 40.800 -0.085 0.000 0.961 159 D HN 0.170 nan 8.370 nan 0.000 0.460 160 K N 0.784 121.028 120.400 -0.260 0.000 2.026 160 K HA -0.125 4.195 4.320 -0.000 0.000 0.208 160 K C 2.058 178.419 176.600 -0.399 0.000 1.048 160 K CA 0.676 56.749 56.287 -0.355 0.000 0.929 160 K CB -0.361 31.958 32.500 -0.301 0.000 0.713 160 K HN 0.273 nan 8.250 nan 0.000 0.439 161 E N 0.591 120.559 120.200 -0.387 0.000 2.118 161 E HA -0.195 4.154 4.350 -0.000 0.000 0.195 161 E C 1.982 178.517 176.600 -0.109 0.000 0.992 161 E CA 0.801 57.068 56.400 -0.221 0.000 0.804 161 E CB -0.038 29.467 29.700 -0.325 0.000 0.741 161 E HN 0.048 nan 8.360 nan 0.000 0.458 162 L N 1.184 122.324 121.223 -0.138 0.000 2.083 162 L HA -0.207 4.133 4.340 -0.000 0.000 0.209 162 L C 2.081 178.895 176.870 -0.093 0.000 1.083 162 L CA 1.768 56.557 54.840 -0.086 0.000 0.752 162 L CB -0.406 41.605 42.059 -0.078 0.000 0.899 162 L HN 0.165 nan 8.230 nan 0.000 0.433 163 Q N -1.598 118.097 119.800 -0.176 0.000 2.124 163 Q HA -0.235 4.105 4.340 -0.000 0.000 0.202 163 Q C 2.163 178.085 176.000 -0.130 0.000 0.977 163 Q CA 2.271 57.954 55.803 -0.200 0.000 0.850 163 Q CB -0.362 28.181 28.738 -0.325 0.000 0.901 163 Q HN 0.632 nan 8.270 nan 0.000 0.429 164 Y N 0.063 120.326 120.300 -0.062 0.000 2.263 164 Y HA -0.140 4.410 4.550 -0.000 0.000 0.292 164 Y C 2.167 178.044 175.900 -0.038 0.000 1.130 164 Y CA 0.263 58.334 58.100 -0.049 0.000 1.179 164 Y CB 0.091 38.518 38.460 -0.055 0.000 0.998 164 Y HN 0.057 nan 8.280 nan 0.000 0.532 165 I N -0.100 120.536 120.570 0.109 0.000 2.252 165 I HA -0.296 3.874 4.170 -0.000 0.000 0.245 165 I C 1.773 177.911 176.117 0.035 0.000 1.102 165 I CA 1.216 62.550 61.300 0.056 0.000 1.385 165 I CB -0.282 37.736 38.000 0.030 0.000 1.064 165 I HN 0.214 nan 8.210 nan 0.000 0.414 166 D N 0.972 121.383 120.400 0.019 0.000 2.117 166 D HA -0.148 4.491 4.640 -0.000 0.000 0.197 166 D C 2.284 178.596 176.300 0.019 0.000 0.987 166 D CA 1.602 55.607 54.000 0.009 0.000 0.829 166 D CB -0.169 40.624 40.800 -0.011 0.000 0.961 166 D HN 0.337 nan 8.370 nan 0.000 0.460 167 A N 0.844 123.685 122.820 0.036 0.000 1.883 167 A HA -0.170 4.149 4.320 -0.000 0.000 0.217 167 A C 2.415 180.023 177.584 0.039 0.000 1.186 167 A CA 1.064 53.129 52.037 0.046 0.000 0.624 167 A CB -0.816 18.238 19.000 0.089 0.000 0.822 167 A HN 0.192 nan 8.150 nan 0.000 0.444 168 I N 0.578 121.175 120.570 0.046 0.000 2.127 168 I HA -0.303 3.867 4.170 -0.000 0.000 0.241 168 I C 2.959 179.086 176.117 0.017 0.000 1.075 168 I CA 1.914 63.229 61.300 0.026 0.000 1.334 168 I CB -0.258 37.756 38.000 0.024 0.000 1.040 168 I HN 0.532 nan 8.210 nan 0.000 0.405 169 S N 0.346 116.057 115.700 0.019 0.000 2.423 169 S HA -0.200 4.270 4.470 -0.000 0.000 0.231 169 S C 1.736 176.345 174.600 0.015 0.000 1.014 169 S CA 1.529 59.738 58.200 0.016 0.000 0.965 169 S CB -0.709 62.500 63.200 0.015 0.000 0.785 169 S HN 0.470 nan 8.310 nan 0.000 0.495 170 N N 1.803 120.512 118.700 0.014 0.000 2.080 170 N HA -0.074 4.666 4.740 -0.000 0.000 0.189 170 N C 1.744 177.260 175.510 0.011 0.000 1.036 170 N CA 1.432 54.489 53.050 0.012 0.000 0.846 170 N CB -0.163 38.330 38.487 0.010 0.000 1.015 170 N HN 0.233 nan 8.380 nan 0.000 0.423 171 K N 0.390 120.794 120.400 0.007 0.000 2.148 171 K HA -0.145 4.175 4.320 -0.000 0.000 0.204 171 K C 1.964 178.564 176.600 0.000 0.000 1.050 171 K CA 0.840 57.126 56.287 -0.002 0.000 0.942 171 K CB -0.336 32.160 32.500 -0.008 0.000 0.724 171 K HN 0.507 nan 8.250 nan 0.000 0.446 172 Q N 0.173 119.977 119.800 0.006 0.000 2.079 172 Q HA -0.091 4.249 4.340 -0.000 0.000 0.200 172 Q C 2.039 178.052 176.000 0.022 0.000 0.974 172 Q CA 1.636 57.446 55.803 0.010 0.000 0.840 172 Q CB -0.220 28.525 28.738 0.011 0.000 0.898 172 Q HN 0.350 nan 8.270 nan 0.000 0.430 173 G N 0.553 109.368 108.800 0.024 0.000 2.421 173 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.216 173 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.216 173 G C 1.091 176.019 174.900 0.046 0.000 1.171 173 G CA 0.911 46.031 45.100 0.033 0.000 0.775 173 G HN 0.429 nan 8.290 nan 0.000 0.543 174 E N -0.275 119.948 120.200 0.039 0.000 2.058 174 E HA -0.155 4.194 4.350 -0.000 0.000 0.194 174 E C 2.415 179.062 176.600 0.077 0.000 0.997 174 E CA 1.107 57.537 56.400 0.050 0.000 0.801 174 E CB -0.201 29.509 29.700 0.017 0.000 0.746 174 E HN 0.376 nan 8.360 nan 0.000 0.450 175 L N 1.457 122.708 121.223 0.047 0.000 2.027 175 L HA -0.148 4.192 4.340 -0.000 0.000 0.206 175 L C 1.907 178.847 176.870 0.117 0.000 1.074 175 L CA 1.825 56.699 54.840 0.057 0.000 0.745 175 L CB -0.214 41.846 42.059 0.001 0.000 0.898 175 L HN -0.001 nan 8.230 nan 0.000 0.433 176 E N -0.443 119.808 120.200 0.084 0.000 2.106 176 E HA -0.190 4.159 4.350 -0.000 0.000 0.192 176 E C 1.881 178.545 176.600 0.106 0.000 0.984 176 E CA 1.122 57.574 56.400 0.087 0.000 0.806 176 E CB -0.180 29.555 29.700 0.058 0.000 0.750 176 E HN 0.538 nan 8.360 nan 0.000 0.458 177 N N 0.418 119.182 118.700 0.106 0.000 2.120 177 N HA -0.189 4.551 4.740 -0.000 0.000 0.188 177 N C 1.641 177.230 175.510 0.132 0.000 1.024 177 N CA 0.998 54.110 53.050 0.103 0.000 0.852 177 N CB -0.493 38.050 38.487 0.092 0.000 1.003 177 N HN 0.238 nan 8.380 nan 0.000 0.424 178 Y N 1.548 121.888 120.300 0.066 0.000 2.181 178 Y HA -0.152 4.398 4.550 -0.000 0.000 0.288 178 Y C 2.218 178.219 175.900 0.169 0.000 1.146 178 Y CA 1.182 59.339 58.100 0.095 0.000 1.164 178 Y CB -0.204 38.288 38.460 0.054 0.000 0.982 178 Y HN -0.189 nan 8.280 nan 0.000 0.515 179 V N -0.238 119.822 119.914 0.244 0.000 2.379 179 V HA -0.257 3.863 4.120 -0.000 0.000 0.245 179 V C 2.507 178.703 176.094 0.170 0.000 1.044 179 V CA 1.908 64.358 62.300 0.250 0.000 1.036 179 V CB -0.936 31.021 31.823 0.223 0.000 0.664 179 V HN 0.608 nan 8.190 nan 0.000 0.453 180 S N -0.180 115.598 115.700 0.129 0.000 2.383 180 S HA -0.219 4.251 4.470 -0.000 0.000 0.227 180 S C 1.665 176.318 174.600 0.087 0.000 1.026 180 S CA 1.434 59.715 58.200 0.135 0.000 0.981 180 S CB -0.507 62.757 63.200 0.106 0.000 0.818 180 S HN 0.554 nan 8.310 nan 0.000 0.472 181 D N 2.157 122.569 120.400 0.020 0.000 2.144 181 D HA 0.007 4.647 4.640 -0.000 0.000 0.199 181 D C 2.180 178.431 176.300 -0.083 0.000 0.984 181 D CA 1.378 55.352 54.000 -0.043 0.000 0.834 181 D CB -0.998 39.761 40.800 -0.069 0.000 0.955 181 D HN 0.566 nan 8.370 nan 0.000 0.465 182 G N -0.267 108.465 108.800 -0.113 0.000 2.422 182 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.218 182 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.218 182 G C 1.580 176.436 174.900 -0.073 0.000 1.146 182 G CA 0.535 45.550 45.100 -0.141 0.000 0.769 182 G HN 0.252 nan 8.290 nan 0.000 0.547 183 Y N 1.387 121.618 120.300 -0.114 0.000 2.163 183 Y HA -0.003 4.547 4.550 -0.000 0.000 0.288 183 Y C 2.715 178.552 175.900 -0.105 0.000 1.136 183 Y CA 1.813 59.853 58.100 -0.101 0.000 1.147 183 Y CB -0.434 38.004 38.460 -0.037 0.000 0.987 183 Y HN 0.195 nan 8.280 nan 0.000 0.509 184 K N -0.778 119.521 120.400 -0.167 0.000 2.063 184 K HA -0.182 4.138 4.320 -0.000 0.000 0.208 184 K C 1.932 178.411 176.600 -0.201 0.000 1.048 184 K CA 2.112 58.258 56.287 -0.236 0.000 0.928 184 K CB -0.293 32.133 32.500 -0.124 0.000 0.713 184 K HN 0.327 nan 8.250 nan 0.000 0.442 185 T N 0.565 115.035 114.554 -0.140 0.000 2.746 185 T HA -0.124 4.226 4.350 -0.000 0.000 0.267 185 T C 1.821 176.423 174.700 -0.163 0.000 1.039 185 T CA 1.323 63.354 62.100 -0.115 0.000 1.142 185 T CB -0.278 68.551 68.868 -0.065 0.000 0.866 185 T HN 0.429 nan 8.240 nan 0.000 0.444 186 A N 1.145 123.833 122.820 -0.220 0.000 1.898 186 A HA 0.042 4.362 4.320 -0.000 0.000 0.216 186 A C 2.293 179.660 177.584 -0.361 0.000 1.181 186 A CA 1.116 52.909 52.037 -0.406 0.000 0.620 186 A CB -0.812 17.928 19.000 -0.434 0.000 0.819 186 A HN 0.472 nan 8.150 nan 0.000 0.442 187 L N -0.700 120.324 121.223 -0.332 0.000 2.083 187 L HA -0.160 4.180 4.340 -0.000 0.000 0.209 187 L C 2.732 179.472 176.870 -0.216 0.000 1.083 187 L CA 1.729 56.389 54.840 -0.300 0.000 0.752 187 L CB -0.809 41.008 42.059 -0.403 0.000 0.899 187 L HN 0.344 nan 8.230 nan 0.000 0.433 188 T N -1.241 113.195 114.554 -0.197 0.000 2.821 188 T HA -0.123 4.226 4.350 -0.000 0.000 0.267 188 T C 1.787 176.402 174.700 -0.142 0.000 1.046 188 T CA 0.888 62.903 62.100 -0.141 0.000 1.139 188 T CB -0.072 68.727 68.868 -0.114 0.000 0.871 188 T HN 0.252 nan 8.240 nan 0.000 0.454 189 E N 1.258 121.349 120.200 -0.181 0.000 2.051 189 E HA -0.153 4.197 4.350 -0.000 0.000 0.192 189 E C 2.211 178.659 176.600 -0.254 0.000 0.991 189 E CA 1.026 57.305 56.400 -0.200 0.000 0.799 189 E CB -0.352 29.210 29.700 -0.231 0.000 0.748 189 E HN 0.657 nan 8.360 nan 0.000 0.449 190 E N 0.926 120.966 120.200 -0.267 0.000 2.038 190 E HA -0.227 4.122 4.350 -0.000 0.000 0.195 190 E C 2.298 178.829 176.600 -0.115 0.000 1.000 190 E CA 1.074 57.328 56.400 -0.243 0.000 0.803 190 E CB -0.039 29.575 29.700 -0.145 0.000 0.750 190 E HN 0.044 nan 8.360 nan 0.000 0.448 191 R N 0.269 120.738 120.500 -0.050 0.000 2.073 191 R HA -0.107 4.233 4.340 -0.000 0.000 0.234 191 R C 2.644 178.958 176.300 0.023 0.000 1.134 191 R CA 1.449 57.568 56.100 0.032 0.000 0.952 191 R CB -0.093 30.195 30.300 -0.020 0.000 0.850 191 R HN 0.100 nan 8.270 nan 0.000 0.433 192 R N -0.074 120.398 120.500 -0.046 0.000 2.103 192 R HA -0.164 4.176 4.340 -0.000 0.000 0.242 192 R C 2.432 178.721 176.300 -0.018 0.000 1.142 192 R CA 2.023 58.108 56.100 -0.025 0.000 0.960 192 R CB -0.152 30.107 30.300 -0.069 0.000 0.858 192 R HN 0.241 nan 8.270 nan 0.000 0.439 193 R N -0.752 119.638 120.500 -0.182 0.000 2.073 193 R HA -0.117 4.223 4.340 -0.000 0.000 0.234 193 R C 2.148 178.377 176.300 -0.119 0.000 1.134 193 R CA 1.693 57.615 56.100 -0.297 0.000 0.952 193 R CB -0.323 29.456 30.300 -0.869 0.000 0.850 193 R HN 0.199 nan 8.270 nan 0.000 0.433 194 F N -0.206 119.700 119.950 -0.072 0.000 2.134 194 F HA -0.261 4.265 4.527 -0.001 0.000 0.299 194 F C 2.623 178.471 175.800 0.079 0.000 1.097 194 F CA 0.806 58.856 58.000 0.084 0.000 1.264 194 F CB -0.323 38.692 39.000 0.025 0.000 1.001 194 F HN 0.084 nan 8.300 nan 0.000 0.479 195 C N -0.608 118.831 119.300 0.233 0.000 2.440 195 C HA -0.189 4.271 4.460 -0.000 0.000 0.278 195 C C 2.647 177.728 174.990 0.152 0.000 1.295 195 C CA 0.569 59.679 59.018 0.154 0.000 1.738 195 C CB -1.254 26.552 27.740 0.111 0.000 1.987 195 C HN 0.520 nan 8.230 nan 0.000 0.492 196 F N 1.181 121.155 119.950 0.041 0.000 2.134 196 F HA -0.114 4.413 4.527 -0.000 0.000 0.299 196 F C 2.058 177.885 175.800 0.045 0.000 1.097 196 F CA 1.577 59.596 58.000 0.032 0.000 1.264 196 F CB -0.540 38.470 39.000 0.016 0.000 1.001 196 F HN 0.139 nan 8.300 nan 0.000 0.479 197 L N 0.029 121.352 121.223 0.167 0.000 1.989 197 L HA -0.186 4.154 4.340 -0.000 0.000 0.211 197 L C 2.214 179.069 176.870 -0.025 0.000 1.071 197 L CA 1.919 56.786 54.840 0.045 0.000 0.749 197 L CB -1.142 40.955 42.059 0.063 0.000 0.890 197 L HN 0.055 nan 8.230 nan 0.000 0.431 198 V N 0.089 120.020 119.914 0.029 0.000 2.332 198 V HA -0.317 3.803 4.120 -0.000 0.000 0.248 198 V C 2.625 178.703 176.094 -0.026 0.000 1.055 198 V CA 2.061 64.372 62.300 0.018 0.000 1.038 198 V CB -0.862 30.989 31.823 0.047 0.000 0.651 198 V HN 0.659 nan 8.190 nan 0.000 0.450 199 E N 0.234 120.390 120.200 -0.074 0.000 2.058 199 E HA -0.282 4.068 4.350 -0.000 0.000 0.194 199 E C 2.281 178.777 176.600 -0.174 0.000 0.997 199 E CA 1.396 57.720 56.400 -0.126 0.000 0.801 199 E CB -0.017 29.583 29.700 -0.168 0.000 0.746 199 E HN 0.416 nan 8.360 nan 0.000 0.450 200 K N 0.387 120.614 120.400 -0.287 0.000 2.032 200 K HA -0.160 4.160 4.320 -0.000 0.000 0.209 200 K C 2.183 178.755 176.600 -0.046 0.000 1.048 200 K CA 1.047 57.202 56.287 -0.219 0.000 0.927 200 K CB -0.445 31.900 32.500 -0.258 0.000 0.712 200 K HN 0.223 nan 8.250 nan 0.000 0.441 201 Q N 0.364 120.168 119.800 0.008 0.000 2.124 201 Q HA -0.112 4.228 4.340 -0.000 0.000 0.202 201 Q C 2.381 178.427 176.000 0.076 0.000 0.977 201 Q CA 1.035 56.894 55.803 0.093 0.000 0.850 201 Q CB -0.576 28.227 28.738 0.107 0.000 0.901 201 Q HN 0.313 nan 8.270 nan 0.000 0.429 202 C N -0.000 119.319 119.300 0.033 0.000 2.425 202 C HA -0.104 4.356 4.460 -0.000 0.000 0.277 202 C C 2.768 177.779 174.990 0.034 0.000 1.280 202 C CA 0.732 59.769 59.018 0.032 0.000 1.744 202 C CB -1.179 26.567 27.740 0.011 0.000 1.989 202 C HN 0.580 nan 8.230 nan 0.000 0.491 203 A N 0.147 122.976 122.820 0.014 0.000 1.930 203 A HA -0.071 4.248 4.320 -0.000 0.000 0.217 203 A C 2.249 179.865 177.584 0.053 0.000 1.175 203 A CA 2.029 54.077 52.037 0.019 0.000 0.627 203 A CB -0.594 18.399 19.000 -0.012 0.000 0.815 203 A HN 0.380 nan 8.150 nan 0.000 0.443 204 V N -0.188 119.777 119.914 0.086 0.000 2.358 204 V HA -0.199 3.921 4.120 -0.000 0.000 0.246 204 V C 3.034 179.196 176.094 0.114 0.000 1.047 204 V CA 1.785 64.165 62.300 0.133 0.000 1.035 204 V CB -1.247 30.726 31.823 0.249 0.000 0.658 204 V HN 0.588 nan 8.190 nan 0.000 0.452 205 A N -0.079 122.809 122.820 0.113 0.000 1.933 205 A HA -0.274 4.046 4.320 -0.000 0.000 0.218 205 A C 2.338 179.981 177.584 0.099 0.000 1.175 205 A CA 2.209 54.313 52.037 0.113 0.000 0.628 205 A CB -0.492 18.570 19.000 0.104 0.000 0.814 205 A HN 0.546 nan 8.150 nan 0.000 0.444 206 K N -0.294 120.151 120.400 0.076 0.000 2.057 206 K HA -0.183 4.137 4.320 -0.000 0.000 0.207 206 K C 1.649 178.290 176.600 0.069 0.000 1.049 206 K CA 1.574 57.900 56.287 0.065 0.000 0.931 206 K CB -0.209 32.319 32.500 0.047 0.000 0.714 206 K HN 0.438 nan 8.250 nan 0.000 0.440 207 N N 0.410 119.149 118.700 0.065 0.000 2.188 207 N HA -0.095 4.645 4.740 -0.000 0.000 0.184 207 N C 1.792 177.345 175.510 0.071 0.000 1.018 207 N CA 1.229 54.313 53.050 0.056 0.000 0.858 207 N CB -0.226 38.284 38.487 0.039 0.000 0.989 207 N HN 0.129 nan 8.380 nan 0.000 0.426 208 S N 0.956 116.707 115.700 0.086 0.000 2.368 208 S HA -0.054 4.416 4.470 -0.000 0.000 0.225 208 S C 2.114 176.817 174.600 0.173 0.000 1.030 208 S CA 1.097 59.371 58.200 0.123 0.000 0.999 208 S CB -0.233 63.069 63.200 0.170 0.000 0.844 208 S HN 0.493 nan 8.310 nan 0.000 0.459 209 A N 1.509 124.433 122.820 0.173 0.000 1.933 209 A HA 0.127 4.446 4.320 -0.000 0.000 0.218 209 A C 2.340 179.991 177.584 0.113 0.000 1.175 209 A CA 1.651 53.787 52.037 0.165 0.000 0.628 209 A CB -1.015 18.054 19.000 0.115 0.000 0.814 209 A HN 0.510 nan 8.150 nan 0.000 0.444 210 A N -1.207 121.668 122.820 0.091 0.000 1.933 210 A HA -0.093 4.226 4.320 -0.000 0.000 0.218 210 A C 2.128 179.758 177.584 0.077 0.000 1.175 210 A CA 1.690 53.770 52.037 0.071 0.000 0.628 210 A CB -0.819 18.218 19.000 0.063 0.000 0.814 210 A HN 0.818 nan 8.150 nan 0.000 0.444 211 Y N 0.307 120.569 120.300 -0.063 0.000 2.114 211 Y HA -0.264 4.286 4.550 -0.000 0.000 0.284 211 Y C 2.463 178.294 175.900 -0.114 0.000 1.143 211 Y CA 2.239 60.263 58.100 -0.126 0.000 1.135 211 Y CB -0.604 37.724 38.460 -0.221 0.000 0.980 211 Y HN 0.470 nan 8.280 nan 0.000 0.499 212 H N -0.329 118.602 119.070 -0.233 0.000 2.353 212 H HA -0.103 4.453 4.556 -0.001 0.000 0.300 212 H C 2.588 177.811 175.328 -0.174 0.000 1.090 212 H CA 1.699 57.565 56.048 -0.303 0.000 1.327 212 H CB -0.769 28.913 29.762 -0.133 0.000 1.383 212 H HN 0.528 nan 8.280 nan 0.000 0.508 213 S N 0.679 116.397 115.700 0.029 0.000 2.383 213 S HA -0.138 4.332 4.470 -0.000 0.000 0.227 213 S C 2.157 176.743 174.600 -0.024 0.000 1.026 213 S CA 1.321 59.525 58.200 0.006 0.000 0.981 213 S CB 0.059 63.271 63.200 0.020 0.000 0.818 213 S HN 0.155 nan 8.310 nan 0.000 0.472 214 K N 2.056 122.436 120.400 -0.032 0.000 2.032 214 K HA 0.043 4.363 4.320 -0.000 0.000 0.209 214 K C 2.215 178.780 176.600 -0.058 0.000 1.048 214 K CA 1.802 58.069 56.287 -0.033 0.000 0.927 214 K CB -1.387 31.109 32.500 -0.006 0.000 0.712 214 K HN 0.412 nan 8.250 nan 0.000 0.441 215 G N 0.945 109.679 108.800 -0.111 0.000 2.446 215 G HA2 -0.321 3.638 3.960 -0.000 0.000 0.217 215 G HA3 -0.321 3.638 3.960 -0.000 0.000 0.217 215 G C 1.545 176.402 174.900 -0.071 0.000 1.168 215 G CA 1.131 46.168 45.100 -0.104 0.000 0.771 215 G HN 0.419 nan 8.290 nan 0.000 0.551 216 K N 0.062 120.424 120.400 -0.064 0.000 2.026 216 K HA -0.120 4.199 4.320 -0.000 0.000 0.208 216 K C 2.357 178.919 176.600 -0.063 0.000 1.048 216 K CA 1.389 57.644 56.287 -0.054 0.000 0.929 216 K CB -0.169 32.306 32.500 -0.041 0.000 0.713 216 K HN 0.169 nan 8.250 nan 0.000 0.439 217 E N 1.067 121.233 120.200 -0.057 0.000 2.031 217 E HA -0.149 4.201 4.350 -0.000 0.000 0.193 217 E C 2.203 178.753 176.600 -0.084 0.000 0.994 217 E CA 1.066 57.430 56.400 -0.061 0.000 0.800 217 E CB -0.263 29.410 29.700 -0.044 0.000 0.752 217 E HN 0.337 nan 8.360 nan 0.000 0.447 218 L N 0.422 121.597 121.223 -0.079 0.000 2.042 218 L HA -0.198 4.142 4.340 -0.000 0.000 0.210 218 L C 2.684 179.450 176.870 -0.174 0.000 1.076 218 L CA 0.895 55.675 54.840 -0.100 0.000 0.749 218 L CB -0.441 41.583 42.059 -0.059 0.000 0.893 218 L HN 0.135 nan 8.230 nan 0.000 0.432 219 L N -0.606 120.525 121.223 -0.154 0.000 2.141 219 L HA -0.139 4.201 4.340 -0.000 0.000 0.209 219 L C 2.867 179.596 176.870 -0.236 0.000 1.094 219 L CA 0.872 55.585 54.840 -0.212 0.000 0.763 219 L CB -0.667 41.332 42.059 -0.101 0.000 0.908 219 L HN 0.222 nan 8.230 nan 0.000 0.437 220 A N 0.482 123.204 122.820 -0.163 0.000 1.940 220 A HA -0.243 4.077 4.320 -0.000 0.000 0.219 220 A C 2.260 179.736 177.584 -0.179 0.000 1.176 220 A CA 1.889 53.840 52.037 -0.143 0.000 0.631 220 A CB -0.430 18.511 19.000 -0.099 0.000 0.814 220 A HN 0.644 nan 8.150 nan 0.000 0.446 221 Q N -2.090 117.588 119.800 -0.203 0.000 2.354 221 Q HA 0.072 4.412 4.340 -0.000 0.000 0.203 221 Q C 1.354 177.166 176.000 -0.313 0.000 0.933 221 Q CA 0.730 56.410 55.803 -0.206 0.000 0.901 221 Q CB -0.029 28.620 28.738 -0.148 0.000 1.007 221 Q HN 0.379 nan 8.270 nan 0.000 0.495 222 K N 0.505 120.600 120.400 -0.509 0.000 2.244 222 K HA 0.086 4.406 4.320 -0.000 0.000 0.200 222 K C 1.993 177.857 176.600 -1.227 0.000 1.052 222 K CA 0.114 55.862 56.287 -0.897 0.000 0.980 222 K CB -0.056 31.732 32.500 -1.186 0.000 0.838 222 K HN 0.110 nan 8.250 nan 0.000 0.481 223 L N 2.484 123.153 121.223 -0.923 0.000 2.012 223 L HA -0.112 4.228 4.340 -0.000 0.000 0.210 223 L C -1.137 175.583 176.870 -0.250 0.000 1.073 223 L CA 1.987 56.500 54.840 -0.544 0.000 0.748 223 L CB -1.345 40.564 42.059 -0.250 0.000 0.891 223 L HN 0.020 nan 8.230 nan 0.000 0.431 224 P HA -0.191 nan 4.420 nan 0.000 0.216 224 P C 2.023 179.278 177.300 -0.075 0.000 1.153 224 P CA 1.640 64.675 63.100 -0.108 0.000 0.858 224 P CB -0.070 31.565 31.700 -0.108 0.000 0.789 225 L N -2.941 118.201 121.223 -0.136 0.000 2.141 225 L HA -0.117 4.222 4.340 -0.000 0.000 0.209 225 L C 2.434 179.375 176.870 0.118 0.000 1.094 225 L CA 1.156 55.971 54.840 -0.041 0.000 0.763 225 L CB -1.034 40.978 42.059 -0.078 0.000 0.908 225 L HN 0.043 nan 8.230 nan 0.000 0.437 226 W N 0.645 121.928 121.300 -0.029 0.000 2.379 226 W HA -0.103 4.556 4.660 -0.001 0.000 0.307 226 W C 2.669 179.174 176.519 -0.024 0.000 1.200 226 W CA 0.488 57.814 57.345 -0.031 0.000 1.297 226 W CB -1.105 28.332 29.460 -0.037 0.000 1.140 226 W HN 0.248 nan 8.180 nan 0.000 0.507 227 Q N -0.213 119.708 119.800 0.201 0.000 2.096 227 Q HA -0.217 4.123 4.340 -0.000 0.000 0.204 227 Q C 2.222 178.266 176.000 0.072 0.000 0.982 227 Q CA 1.415 57.284 55.803 0.110 0.000 0.850 227 Q CB -0.353 28.424 28.738 0.066 0.000 0.901 227 Q HN 0.199 nan 8.270 nan 0.000 0.422 228 Q N -0.334 119.502 119.800 0.061 0.000 2.172 228 Q HA -0.034 4.306 4.340 -0.000 0.000 0.200 228 Q C 2.057 178.083 176.000 0.043 0.000 0.964 228 Q CA 1.235 57.062 55.803 0.040 0.000 0.855 228 Q CB -0.236 28.516 28.738 0.024 0.000 0.918 228 Q HN 0.380 nan 8.270 nan 0.000 0.444 229 A N 0.648 123.507 122.820 0.064 0.000 1.940 229 A HA -0.171 4.149 4.320 -0.000 0.000 0.219 229 A C 2.181 179.780 177.584 0.025 0.000 1.176 229 A CA 1.654 53.720 52.037 0.049 0.000 0.631 229 A CB -0.713 18.329 19.000 0.071 0.000 0.814 229 A HN 0.586 nan 8.150 nan 0.000 0.446 230 C N -2.493 116.824 119.300 0.029 0.000 2.693 230 C HA 0.726 5.186 4.460 -0.000 0.000 0.286 230 C C 2.060 177.057 174.990 0.013 0.000 1.277 230 C CA -0.403 58.622 59.018 0.011 0.000 1.705 230 C CB -1.209 26.534 27.740 0.005 0.000 1.879 230 C HN 0.621 nan 8.230 nan 0.000 0.607 231 A N 0.167 122.998 122.820 0.017 0.000 2.235 231 A HA 0.109 4.429 4.320 -0.000 0.000 0.208 231 A C 0.752 178.341 177.584 0.008 0.000 1.172 231 A CA 1.199 53.244 52.037 0.015 0.000 0.786 231 A CB -0.244 18.766 19.000 0.016 0.000 0.804 231 A HN 0.596 nan 8.150 nan 0.000 0.479 232 D N -0.927 119.476 120.400 0.005 0.000 2.405 232 D HA 0.343 4.982 4.640 -0.000 0.000 0.264 232 D C -2.404 173.895 176.300 -0.002 0.000 1.240 232 D CA -1.506 52.495 54.000 0.002 0.000 0.893 232 D CB 1.065 41.865 40.800 0.001 0.000 1.198 232 D HN -0.006 nan 8.370 nan 0.000 0.514 233 P HA 0.061 nan 4.420 nan 0.000 0.245 233 P C 0.615 177.911 177.300 -0.006 0.000 1.212 233 P CA 0.367 63.464 63.100 -0.005 0.000 0.774 233 P CB 0.251 31.949 31.700 -0.004 0.000 0.999 234 S N -2.283 113.414 115.700 -0.004 0.000 2.593 234 S HA 0.166 4.636 4.470 -0.000 0.000 0.236 234 S C 0.625 175.223 174.600 -0.004 0.000 0.991 234 S CA -0.562 57.636 58.200 -0.004 0.000 0.963 234 S CB -0.308 62.891 63.200 -0.002 0.000 0.865 234 S HN -0.033 nan 8.310 nan 0.000 0.488 235 K N 2.198 122.595 120.400 -0.005 0.000 2.379 235 K HA 0.209 4.529 4.320 -0.000 0.000 0.284 235 K C -0.635 175.962 176.600 -0.006 0.000 1.044 235 K CA -0.341 55.943 56.287 -0.005 0.000 0.974 235 K CB 0.227 32.724 32.500 -0.005 0.000 0.962 235 K HN 0.212 nan 8.250 nan 0.000 0.474 236 I N 7.302 127.869 120.570 -0.005 0.000 2.353 236 I HA 0.251 4.420 4.170 -0.000 0.000 0.293 236 I C -1.719 174.395 176.117 -0.006 0.000 0.992 236 I CA -2.819 58.477 61.300 -0.006 0.000 1.268 236 I CB 0.665 38.662 38.000 -0.004 0.000 1.387 236 I HN 0.659 nan 8.210 nan 0.000 0.478 237 P HA 0.134 nan 4.420 nan 0.000 0.272 237 P C 0.642 177.939 177.300 -0.004 0.000 1.223 237 P CA -0.272 62.824 63.100 -0.006 0.000 0.784 237 P CB 1.417 33.112 31.700 -0.008 0.000 0.923 238 E N 1.432 121.630 120.200 -0.004 0.000 2.058 238 E HA -0.228 4.122 4.350 -0.000 0.000 0.194 238 E C 1.857 178.456 176.600 -0.002 0.000 0.997 238 E CA 1.399 57.798 56.400 -0.002 0.000 0.801 238 E CB -0.096 29.603 29.700 -0.002 0.000 0.746 238 E HN 0.392 nan 8.360 nan 0.000 0.450 239 R N 0.896 121.395 120.500 -0.002 0.000 2.103 239 R HA -0.142 4.197 4.340 -0.000 0.000 0.242 239 R C 2.055 178.354 176.300 -0.002 0.000 1.142 239 R CA 1.853 57.952 56.100 -0.002 0.000 0.960 239 R CB -0.566 29.732 30.300 -0.002 0.000 0.858 239 R HN 0.133 nan 8.270 nan 0.000 0.439 240 A N -0.365 122.453 122.820 -0.003 0.000 1.897 240 A HA -0.023 4.296 4.320 -0.000 0.000 0.215 240 A C 2.314 179.897 177.584 -0.003 0.000 1.181 240 A CA 1.439 53.474 52.037 -0.003 0.000 0.620 240 A CB -0.557 18.441 19.000 -0.004 0.000 0.821 240 A HN 0.187 nan 8.150 nan 0.000 0.443 241 V N 0.075 119.987 119.914 -0.003 0.000 2.287 241 V HA -0.288 3.832 4.120 -0.000 0.000 0.248 241 V C 2.754 178.847 176.094 -0.002 0.000 1.053 241 V CA 2.123 64.422 62.300 -0.002 0.000 1.027 241 V CB -0.753 31.069 31.823 -0.002 0.000 0.646 241 V HN 0.544 nan 8.190 nan 0.000 0.447 242 Q N -0.547 119.252 119.800 -0.001 0.000 2.084 242 Q HA -0.042 4.298 4.340 -0.000 0.000 0.202 242 Q C 1.365 177.364 176.000 -0.001 0.000 0.978 242 Q CA 0.874 56.676 55.803 -0.001 0.000 0.844 242 Q CB -0.300 28.437 28.738 -0.001 0.000 0.898 242 Q HN 0.499 nan 8.270 nan 0.000 0.426 246 Q N 0.497 120.297 119.800 -0.001 0.000 2.112 246 Q HA -0.133 4.207 4.340 -0.000 0.000 0.206 246 Q C 1.939 177.939 176.000 -0.001 0.000 0.987 246 Q CA 2.271 58.074 55.803 -0.001 0.000 0.858 246 Q CB 0.074 28.811 28.738 -0.001 0.000 0.905 246 Q HN 0.287 nan 8.270 nan 0.000 0.420 247 V N 0.450 120.363 119.914 -0.001 0.000 2.453 247 V HA -0.125 3.994 4.120 -0.000 0.000 0.247 247 V C 1.082 177.176 176.094 -0.001 0.000 1.048 247 V CA 1.164 63.464 62.300 -0.001 0.000 1.049 247 V CB -0.610 31.212 31.823 -0.001 0.000 0.672 247 V HN 0.339 nan 8.190 nan 0.000 0.457 248 A N 0.000 122.820 122.820 -0.001 0.000 2.254 248 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 248 A CA 0.000 52.037 52.037 -0.001 0.000 0.836 248 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 248 A HN 0.000 nan 8.150 nan 0.000 0.486