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 1iuh_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRLFYAVFLP EEVRAALVEA QTKVRPFRGW KPVPPHQLHL TLLFLGERPE DATA SEQUENCE EELPDYLALG HRLARLEAPF RARLRGTGYF PNEGTPRVWF AKAEAEGFLR DATA SEQUENCE LAEGLRAGVE ELLGEEAVRI PGWDKPFKPH ITLARRKAPA PRVPPVLFGL DATA SEQUENCE EWPVEGFALV RSELKPKGPV YTVLEKFSLR GEH 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 0.000 176.299 176.300 -0.002 0.000 1.140 1 M CA 0.000 55.311 55.300 0.018 0.000 0.988 1 M CB 0.000 32.605 32.600 0.009 0.000 1.302 2 R N 3.408 123.923 120.500 0.025 0.000 2.198 2 R HA 0.784 5.118 4.340 -0.009 0.000 0.339 2 R C -1.901 174.410 176.300 0.019 0.000 1.020 2 R CA -0.209 55.905 56.100 0.023 0.000 0.864 2 R CB 0.635 31.012 30.300 0.128 0.000 1.105 2 R HN 0.768 nan 8.270 nan 0.000 0.463 3 L N 5.723 126.874 121.223 -0.120 0.000 2.319 3 L HA 0.709 5.043 4.340 -0.009 0.000 0.267 3 L C -0.693 176.102 176.870 -0.124 0.000 1.011 3 L CA -1.131 53.603 54.840 -0.177 0.000 0.818 3 L CB 1.726 43.572 42.059 -0.354 0.000 1.316 3 L HN 0.635 nan 8.230 nan 0.000 0.432 4 F N -1.061 118.716 119.950 -0.288 0.000 2.678 4 F HA 0.586 5.106 4.527 -0.011 0.000 0.308 4 F C -1.707 173.963 175.800 -0.217 0.000 1.118 4 F CA -1.189 56.702 58.000 -0.181 0.000 0.959 4 F CB 1.020 40.073 39.000 0.089 0.000 1.305 4 F HN 0.149 nan 8.300 nan 0.000 0.443 5 Y N 1.653 122.026 120.300 0.122 0.000 2.323 5 Y HA 0.802 5.346 4.550 -0.009 0.000 0.331 5 Y C 0.353 176.374 175.900 0.202 0.000 1.092 5 Y CA -0.330 57.836 58.100 0.110 0.000 1.150 5 Y CB 1.789 40.333 38.460 0.139 0.000 1.200 5 Y HN 1.023 nan 8.280 nan 0.000 0.472 6 A N 1.481 124.485 122.820 0.307 0.000 2.602 6 A HA 0.788 5.102 4.320 -0.009 0.000 0.290 6 A C -1.961 175.710 177.584 0.146 0.000 1.114 6 A CA -0.740 51.416 52.037 0.199 0.000 0.683 6 A CB 1.113 20.194 19.000 0.134 0.000 1.281 6 A HN 0.413 nan 8.150 nan 0.000 0.416 7 V N 1.195 121.147 119.914 0.064 0.000 2.384 7 V HA 0.488 4.602 4.120 -0.009 0.000 0.287 7 V C -0.767 175.287 176.094 -0.066 0.000 1.020 7 V CA -0.124 62.267 62.300 0.152 0.000 0.850 7 V CB 0.781 32.787 31.823 0.305 0.000 0.987 7 V HN 0.689 nan 8.190 nan 0.000 0.436 8 F N 4.563 124.671 119.950 0.263 0.000 2.380 8 F HA 0.641 5.164 4.527 -0.006 0.000 0.321 8 F C 0.288 176.198 175.800 0.184 0.000 1.103 8 F CA -0.452 57.670 58.000 0.204 0.000 1.067 8 F CB 1.157 40.247 39.000 0.150 0.000 1.265 8 F HN 0.211 nan 8.300 nan 0.000 0.517 9 L N 2.304 123.701 121.223 0.290 0.000 2.333 9 L HA 0.562 4.897 4.340 -0.009 0.000 0.269 9 L C -2.341 174.540 176.870 0.018 0.000 1.010 9 L CA -2.015 52.865 54.840 0.067 0.000 0.818 9 L CB 1.456 43.428 42.059 -0.144 0.000 1.306 9 L HN 0.359 nan 8.230 nan 0.000 0.430 10 P HA 0.134 nan 4.420 nan 0.000 0.278 10 P C 0.212 177.458 177.300 -0.091 0.000 1.258 10 P CA -0.499 62.574 63.100 -0.045 0.000 0.811 10 P CB 1.353 33.052 31.700 -0.003 0.000 1.063 11 E N 1.099 121.277 120.200 -0.037 0.000 2.068 11 E HA -0.313 4.032 4.350 -0.009 0.000 0.207 11 E C 1.386 177.949 176.600 -0.062 0.000 1.032 11 E CA 2.525 58.904 56.400 -0.035 0.000 0.839 11 E CB -0.285 29.409 29.700 -0.009 0.000 0.758 11 E HN 0.504 nan 8.360 nan 0.000 0.457 12 E N -0.119 120.042 120.200 -0.064 0.000 2.204 12 E HA -0.133 4.212 4.350 -0.009 0.000 0.195 12 E C 2.090 178.616 176.600 -0.124 0.000 0.990 12 E CA 1.210 57.572 56.400 -0.063 0.000 0.821 12 E CB -0.210 29.473 29.700 -0.029 0.000 0.750 12 E HN 0.216 nan 8.360 nan 0.000 0.477 13 V N 0.872 120.640 119.914 -0.244 0.000 2.407 13 V HA -0.140 3.974 4.120 -0.009 0.000 0.245 13 V C 2.226 178.152 176.094 -0.280 0.000 1.041 13 V CA 1.688 63.751 62.300 -0.394 0.000 1.040 13 V CB -0.421 30.916 31.823 -0.809 0.000 0.671 13 V HN 0.163 nan 8.190 nan 0.000 0.455 14 R N 0.361 120.743 120.500 -0.196 0.000 2.092 14 R HA -0.072 4.262 4.340 -0.009 0.000 0.231 14 R C 2.409 178.666 176.300 -0.072 0.000 1.119 14 R CA 1.392 57.423 56.100 -0.115 0.000 0.970 14 R CB -0.534 29.737 30.300 -0.047 0.000 0.864 14 R HN 0.527 nan 8.270 nan 0.000 0.440 15 A N 1.152 123.938 122.820 -0.056 0.000 1.930 15 A HA -0.062 4.252 4.320 -0.009 0.000 0.217 15 A C 2.329 179.912 177.584 -0.001 0.000 1.175 15 A CA 1.529 53.555 52.037 -0.019 0.000 0.627 15 A CB -0.471 18.523 19.000 -0.011 0.000 0.815 15 A HN 0.380 nan 8.150 nan 0.000 0.443 16 A N -0.831 121.983 122.820 -0.010 0.000 1.930 16 A HA 0.046 4.360 4.320 -0.009 0.000 0.217 16 A C 1.964 179.624 177.584 0.126 0.000 1.175 16 A CA 1.555 53.633 52.037 0.069 0.000 0.627 16 A CB -0.402 18.650 19.000 0.085 0.000 0.815 16 A HN 0.382 nan 8.150 nan 0.000 0.443 17 L N -0.660 120.566 121.223 0.006 0.000 2.109 17 L HA -0.030 4.305 4.340 -0.009 0.000 0.207 17 L C 2.467 179.338 176.870 0.001 0.000 1.086 17 L CA 1.184 56.010 54.840 -0.022 0.000 0.760 17 L CB -0.654 41.296 42.059 -0.181 0.000 0.910 17 L HN 0.198 nan 8.230 nan 0.000 0.437 18 V N -0.851 119.065 119.914 0.003 0.000 2.667 18 V HA -0.206 3.908 4.120 -0.009 0.000 0.252 18 V C 2.251 178.373 176.094 0.046 0.000 1.065 18 V CA 1.151 63.464 62.300 0.022 0.000 1.083 18 V CB -0.346 31.489 31.823 0.020 0.000 0.692 18 V HN 0.462 nan 8.190 nan 0.000 0.468 19 E N 0.147 120.378 120.200 0.053 0.000 2.208 19 E HA -0.067 4.278 4.350 -0.009 0.000 0.193 19 E C 2.301 178.948 176.600 0.077 0.000 0.988 19 E CA 1.017 57.451 56.400 0.057 0.000 0.828 19 E CB -0.240 29.489 29.700 0.049 0.000 0.763 19 E HN 0.608 nan 8.360 nan 0.000 0.478 20 A N 1.266 124.143 122.820 0.094 0.000 1.873 20 A HA -0.252 4.063 4.320 -0.009 0.000 0.215 20 A C 2.032 179.745 177.584 0.215 0.000 1.186 20 A CA 1.294 53.398 52.037 0.111 0.000 0.616 20 A CB -0.491 18.550 19.000 0.068 0.000 0.823 20 A HN 0.153 nan 8.150 nan 0.000 0.442 21 Q N -0.865 119.025 119.800 0.151 0.000 2.308 21 Q HA -0.169 4.166 4.340 -0.009 0.000 0.209 21 Q C 1.994 178.118 176.000 0.206 0.000 0.985 21 Q CA 1.705 57.649 55.803 0.236 0.000 0.881 21 Q CB -0.524 28.288 28.738 0.123 0.000 0.917 21 Q HN 0.658 nan 8.270 nan 0.000 0.443 22 T N 1.133 115.772 114.554 0.142 0.000 2.759 22 T HA -0.130 4.214 4.350 -0.009 0.000 0.269 22 T C 1.344 176.093 174.700 0.082 0.000 1.042 22 T CA 1.073 63.228 62.100 0.091 0.000 1.140 22 T CB -0.022 68.885 68.868 0.065 0.000 0.864 22 T HN 0.277 nan 8.240 nan 0.000 0.455 23 K N 0.772 121.244 120.400 0.120 0.000 2.574 23 K HA 0.096 4.410 4.320 -0.009 0.000 0.193 23 K C 1.408 178.043 176.600 0.059 0.000 1.035 23 K CA 0.450 56.781 56.287 0.074 0.000 0.982 23 K CB 0.007 32.551 32.500 0.074 0.000 0.795 23 K HN 0.261 nan 8.250 nan 0.000 0.491 24 V N 0.941 120.893 119.914 0.063 0.000 3.477 24 V HA 0.035 4.150 4.120 -0.009 0.000 0.297 24 V C 2.100 178.285 176.094 0.152 0.000 1.433 24 V CA 0.013 62.378 62.300 0.108 0.000 1.052 24 V CB 0.000 31.732 31.823 -0.153 0.000 0.895 24 V HN 0.230 nan 8.190 nan 0.000 0.438 25 R N 1.598 122.124 120.500 0.044 0.000 2.120 25 R HA -0.094 4.241 4.340 -0.009 0.000 0.234 25 R C -0.487 175.746 176.300 -0.111 0.000 1.123 25 R CA 1.692 57.798 56.100 0.009 0.000 0.975 25 R CB -0.884 29.416 30.300 -0.001 0.000 0.866 25 R HN 0.429 nan 8.270 nan 0.000 0.446 26 P HA -0.063 nan 4.420 nan 0.000 0.226 26 P C -0.569 176.320 177.300 -0.685 0.000 1.153 26 P CA 0.987 63.733 63.100 -0.590 0.000 0.777 26 P CB 0.090 31.242 31.700 -0.913 0.000 0.794 27 F N -0.040 119.972 119.950 0.103 0.000 2.293 27 F HA 0.313 4.835 4.527 -0.008 0.000 0.370 27 F C 1.656 177.535 175.800 0.133 0.000 1.090 27 F CA -1.062 57.017 58.000 0.131 0.000 1.133 27 F CB 0.757 39.904 39.000 0.245 0.000 1.360 27 F HN -0.210 nan 8.300 nan 0.000 0.489 28 R N 0.373 120.983 120.500 0.183 0.000 2.303 28 R HA -0.056 4.279 4.340 -0.009 0.000 0.225 28 R C 1.715 178.073 176.300 0.096 0.000 1.114 28 R CA 1.259 57.432 56.100 0.122 0.000 1.007 28 R CB -0.598 29.739 30.300 0.062 0.000 0.861 28 R HN 0.722 nan 8.270 nan 0.000 0.471 29 G N 0.222 109.054 108.800 0.053 0.000 2.598 29 G HA2 -0.124 3.830 3.960 -0.009 0.000 0.215 29 G HA3 -0.124 3.830 3.960 -0.009 0.000 0.215 29 G C -0.482 174.321 174.900 -0.162 0.000 1.131 29 G CA -0.422 44.607 45.100 -0.118 0.000 0.785 29 G HN 0.296 nan 8.290 nan 0.000 0.539 30 W N 0.412 121.775 121.300 0.105 0.000 2.361 30 W HA 0.555 5.208 4.660 -0.010 0.000 0.309 30 W C 0.128 176.714 176.519 0.112 0.000 1.122 30 W CA -1.146 56.267 57.345 0.114 0.000 1.208 30 W CB 1.306 30.849 29.460 0.137 0.000 1.246 30 W HN -0.210 nan 8.180 nan 0.000 0.490 31 K N 6.594 127.261 120.400 0.445 0.000 2.316 31 K HA 0.365 4.680 4.320 -0.009 0.000 0.267 31 K C -2.576 174.191 176.600 0.277 0.000 1.025 31 K CA -2.111 54.343 56.287 0.278 0.000 0.896 31 K CB 0.960 33.577 32.500 0.194 0.000 1.124 31 K HN 0.015 nan 8.250 nan 0.000 0.451 32 P HA 0.075 nan 4.420 nan 0.000 0.284 32 P C -0.556 176.811 177.300 0.112 0.000 1.253 32 P CA -0.512 62.691 63.100 0.171 0.000 0.800 32 P CB 1.272 33.063 31.700 0.151 0.000 0.961 33 V N 6.045 126.012 119.914 0.088 0.000 2.572 33 V HA 0.083 4.198 4.120 -0.009 0.000 0.291 33 V C -1.809 174.286 176.094 0.001 0.000 1.039 33 V CA -1.184 61.141 62.300 0.041 0.000 1.055 33 V CB -0.004 31.846 31.823 0.044 0.000 0.969 33 V HN 0.571 nan 8.190 nan 0.000 0.482 34 P HA 0.071 nan 4.420 nan 0.000 0.265 34 P C -1.710 175.518 177.300 -0.119 0.000 1.193 34 P CA -1.037 62.003 63.100 -0.101 0.000 0.765 34 P CB 0.199 31.723 31.700 -0.293 0.000 0.823 35 P HA -0.257 nan 4.420 nan 0.000 0.216 35 P C 1.270 178.615 177.300 0.075 0.000 1.153 35 P CA 1.908 65.034 63.100 0.043 0.000 0.858 35 P CB -0.506 31.237 31.700 0.072 0.000 0.789 36 H N -0.328 118.783 119.070 0.069 0.000 2.545 36 H HA 0.030 4.586 4.556 -0.001 0.000 0.282 36 H C 1.223 176.655 175.328 0.172 0.000 1.020 36 H CA 0.731 56.824 56.048 0.075 0.000 1.243 36 H CB -0.616 29.156 29.762 0.016 0.000 1.377 36 H HN 0.293 nan 8.280 nan 0.000 0.581 37 Q N 0.656 120.361 119.800 -0.159 0.000 2.281 37 Q HA 0.283 4.617 4.340 -0.009 0.000 0.215 37 Q C 0.430 176.702 176.000 0.453 0.000 0.867 37 Q CA -0.335 55.567 55.803 0.166 0.000 0.940 37 Q CB 1.051 29.694 28.738 -0.158 0.000 1.111 37 Q HN 0.345 nan 8.270 nan 0.000 0.513 38 L N 3.312 124.683 121.223 0.246 0.000 2.525 38 L HA -0.008 4.327 4.340 -0.009 0.000 0.278 38 L C 0.162 177.191 176.870 0.266 0.000 1.218 38 L CA 0.664 55.604 54.840 0.167 0.000 0.878 38 L CB 0.006 42.083 42.059 0.031 0.000 1.127 38 L HN 0.316 nan 8.230 nan 0.000 0.492 39 H N 3.076 122.125 119.070 -0.034 0.000 2.969 39 H HA 0.302 4.852 4.556 -0.010 0.000 0.304 39 H C -1.974 173.209 175.328 -0.242 0.000 1.400 39 H CA -1.070 54.869 56.048 -0.182 0.000 1.182 39 H CB 1.432 30.974 29.762 -0.366 0.000 1.865 39 H HN 0.498 nan 8.280 nan 0.000 0.512 40 L N 2.092 123.149 121.223 -0.277 0.000 2.298 40 L HA 0.409 4.743 4.340 -0.009 0.000 0.284 40 L C -0.499 176.300 176.870 -0.118 0.000 1.013 40 L CA -0.350 54.269 54.840 -0.369 0.000 0.824 40 L CB 1.436 43.266 42.059 -0.381 0.000 1.221 40 L HN 0.733 nan 8.230 nan 0.000 0.418 41 T N 6.073 120.553 114.554 -0.124 0.000 2.814 41 T HA 0.234 4.579 4.350 -0.009 0.000 0.297 41 T C 1.254 176.038 174.700 0.140 0.000 0.956 41 T CA -0.165 62.012 62.100 0.128 0.000 1.123 41 T CB 0.971 69.883 68.868 0.072 0.000 0.902 41 T HN 0.550 nan 8.240 nan 0.000 0.528 42 L N 2.852 124.157 121.223 0.137 0.000 2.354 42 L HA 0.399 4.733 4.340 -0.009 0.000 0.212 42 L C 0.164 176.978 176.870 -0.093 0.000 1.091 42 L CA 0.270 55.063 54.840 -0.077 0.000 0.828 42 L CB 0.113 42.059 42.059 -0.188 0.000 0.973 42 L HN 0.362 nan 8.230 nan 0.000 0.461 43 L N -0.722 120.580 121.223 0.132 0.000 2.795 43 L HA 0.385 4.719 4.340 -0.009 0.000 0.260 43 L C -1.479 175.584 176.870 0.322 0.000 0.935 43 L CA -0.425 54.514 54.840 0.165 0.000 0.985 43 L CB 1.351 43.482 42.059 0.119 0.000 1.433 43 L HN -0.157 nan 8.230 nan 0.000 0.447 44 F N 5.302 125.333 119.950 0.136 0.000 2.410 44 F HA 0.505 5.026 4.527 -0.010 0.000 0.348 44 F C 0.142 176.024 175.800 0.135 0.000 1.106 44 F CA -0.334 57.746 58.000 0.132 0.000 1.163 44 F CB 1.024 40.053 39.000 0.048 0.000 1.129 44 F HN 0.546 nan 8.300 nan 0.000 0.516 45 L N 5.141 126.002 121.223 -0.604 0.000 2.590 45 L HA 0.334 4.669 4.340 -0.009 0.000 0.227 45 L C 1.331 177.801 176.870 -0.667 0.000 1.099 45 L CA 0.398 54.937 54.840 -0.501 0.000 0.872 45 L CB -0.734 41.036 42.059 -0.481 0.000 1.088 45 L HN 1.014 nan 8.230 nan 0.000 0.479 46 G N 0.826 108.845 108.800 -1.303 0.000 2.553 46 G HA2 -0.233 3.721 3.960 -0.009 0.000 0.242 46 G HA3 -0.233 3.721 3.960 -0.009 0.000 0.242 46 G C -0.270 174.452 174.900 -0.296 0.000 1.277 46 G CA -0.583 44.101 45.100 -0.693 0.000 0.910 46 G HN 0.122 nan 8.290 nan 0.000 0.576 47 E N 1.796 121.929 120.200 -0.112 0.000 2.180 47 E HA 0.439 4.784 4.350 -0.009 0.000 0.283 47 E C 0.539 177.112 176.600 -0.045 0.000 1.061 47 E CA -0.052 56.321 56.400 -0.045 0.000 0.861 47 E CB 0.719 30.422 29.700 0.004 0.000 1.056 47 E HN 0.408 nan 8.360 nan 0.000 0.407 48 R N 3.589 124.070 120.500 -0.032 0.000 2.670 48 R HA 0.453 4.788 4.340 -0.009 0.000 0.289 48 R C -2.350 173.979 176.300 0.048 0.000 0.965 48 R CA -2.075 54.038 56.100 0.023 0.000 0.899 48 R CB 1.618 31.945 30.300 0.044 0.000 1.173 48 R HN 0.301 nan 8.270 nan 0.000 0.456 49 P HA 0.124 nan 4.420 nan 0.000 0.276 49 P C 0.041 177.373 177.300 0.054 0.000 1.230 49 P CA -0.123 63.002 63.100 0.042 0.000 0.776 49 P CB 0.871 32.587 31.700 0.026 0.000 0.888 50 E N 1.201 121.425 120.200 0.039 0.000 2.187 50 E HA -0.261 4.084 4.350 -0.009 0.000 0.199 50 E C 1.611 178.230 176.600 0.031 0.000 1.004 50 E CA 1.079 57.502 56.400 0.038 0.000 0.813 50 E CB -0.030 29.685 29.700 0.025 0.000 0.736 50 E HN 0.585 nan 8.360 nan 0.000 0.468 51 E N 1.106 121.317 120.200 0.018 0.000 2.265 51 E HA -0.228 4.117 4.350 -0.009 0.000 0.196 51 E C 1.110 177.698 176.600 -0.019 0.000 0.996 51 E CA 1.020 57.420 56.400 0.000 0.000 0.832 51 E CB 0.110 29.807 29.700 -0.006 0.000 0.756 51 E HN 0.399 nan 8.360 nan 0.000 0.491 52 E N -0.284 119.909 120.200 -0.012 0.000 2.442 52 E HA -0.046 4.298 4.350 -0.009 0.000 0.195 52 E C 1.756 178.295 176.600 -0.103 0.000 1.030 52 E CA -0.329 56.003 56.400 -0.114 0.000 0.869 52 E CB 0.192 29.831 29.700 -0.101 0.000 0.857 52 E HN 0.090 nan 8.360 nan 0.000 0.505 53 L N 1.329 122.589 121.223 0.061 0.000 1.991 53 L HA -0.215 4.119 4.340 -0.009 0.000 0.221 53 L C -0.726 176.194 176.870 0.084 0.000 1.079 53 L CA 2.215 57.127 54.840 0.120 0.000 0.778 53 L CB -1.765 40.343 42.059 0.081 0.000 0.893 53 L HN 0.118 nan 8.230 nan 0.000 0.437 54 P HA -0.148 nan 4.420 nan 0.000 0.216 54 P C 1.209 178.528 177.300 0.032 0.000 1.153 54 P CA 1.555 64.683 63.100 0.047 0.000 0.858 54 P CB -0.029 31.681 31.700 0.017 0.000 0.789 55 D N -1.601 118.746 120.400 -0.088 0.000 2.097 55 D HA -0.154 4.481 4.640 -0.009 0.000 0.197 55 D C 2.121 178.359 176.300 -0.102 0.000 0.984 55 D CA 1.300 55.201 54.000 -0.164 0.000 0.826 55 D CB -0.793 39.796 40.800 -0.352 0.000 0.973 55 D HN 0.324 nan 8.370 nan 0.000 0.460 56 Y N 1.113 121.482 120.300 0.116 0.000 2.274 56 Y HA -0.100 4.445 4.550 -0.009 0.000 0.290 56 Y C 2.611 178.657 175.900 0.242 0.000 1.145 56 Y CA 0.164 58.383 58.100 0.198 0.000 1.203 56 Y CB -0.195 38.314 38.460 0.081 0.000 0.984 56 Y HN -0.088 nan 8.280 nan 0.000 0.533 57 L N -0.671 120.743 121.223 0.317 0.000 2.027 57 L HA -0.223 4.112 4.340 -0.009 0.000 0.206 57 L C 2.736 179.771 176.870 0.274 0.000 1.074 57 L CA 1.061 56.099 54.840 0.329 0.000 0.745 57 L CB -0.734 41.495 42.059 0.285 0.000 0.898 57 L HN 0.228 nan 8.230 nan 0.000 0.433 58 A N -0.201 122.767 122.820 0.248 0.000 1.930 58 A HA -0.203 4.111 4.320 -0.009 0.000 0.217 58 A C 2.177 179.830 177.584 0.115 0.000 1.175 58 A CA 1.382 53.562 52.037 0.239 0.000 0.627 58 A CB -0.649 18.432 19.000 0.136 0.000 0.815 58 A HN 0.310 nan 8.150 nan 0.000 0.443 59 L N 0.338 121.604 121.223 0.073 0.000 2.042 59 L HA -0.070 4.264 4.340 -0.009 0.000 0.210 59 L C 2.335 179.109 176.870 -0.158 0.000 1.076 59 L CA 2.336 57.177 54.840 0.002 0.000 0.749 59 L CB -1.225 40.884 42.059 0.083 0.000 0.893 59 L HN 0.303 nan 8.230 nan 0.000 0.432 60 G N -1.709 106.891 108.800 -0.334 0.000 2.421 60 G HA2 -0.257 3.697 3.960 -0.009 0.000 0.216 60 G HA3 -0.257 3.697 3.960 -0.009 0.000 0.216 60 G C 1.479 175.842 174.900 -0.896 0.000 1.171 60 G CA 0.825 45.246 45.100 -1.132 0.000 0.775 60 G HN 0.567 nan 8.290 nan 0.000 0.543 61 H N 0.409 119.319 119.070 -0.267 0.000 2.353 61 H HA 0.009 4.559 4.556 -0.009 0.000 0.300 61 H C 2.798 178.124 175.328 -0.003 0.000 1.090 61 H CA 1.301 57.371 56.048 0.038 0.000 1.327 61 H CB -0.112 29.742 29.762 0.153 0.000 1.383 61 H HN 0.288 nan 8.280 nan 0.000 0.508 62 R N 0.349 120.900 120.500 0.085 0.000 2.080 62 R HA -0.089 4.246 4.340 -0.009 0.000 0.236 62 R C 2.719 179.027 176.300 0.013 0.000 1.137 62 R CA 1.027 57.152 56.100 0.042 0.000 0.943 62 R CB -0.265 30.043 30.300 0.013 0.000 0.846 62 R HN 0.195 nan 8.270 nan 0.000 0.431 63 L N -0.096 121.108 121.223 -0.032 0.000 2.042 63 L HA -0.198 4.136 4.340 -0.009 0.000 0.210 63 L C 2.645 179.556 176.870 0.068 0.000 1.076 63 L CA 1.360 56.181 54.840 -0.031 0.000 0.749 63 L CB -0.689 41.300 42.059 -0.117 0.000 0.893 63 L HN 0.337 nan 8.230 nan 0.000 0.432 64 A N 1.152 124.056 122.820 0.141 0.000 1.917 64 A HA -0.244 4.070 4.320 -0.009 0.000 0.219 64 A C 2.265 179.941 177.584 0.153 0.000 1.182 64 A CA 2.062 54.230 52.037 0.218 0.000 0.633 64 A CB -0.602 18.511 19.000 0.188 0.000 0.819 64 A HN 0.593 nan 8.150 nan 0.000 0.448 65 R N -0.494 120.076 120.500 0.115 0.000 2.276 65 R HA 0.190 4.525 4.340 -0.009 0.000 0.203 65 R C 1.361 177.703 176.300 0.070 0.000 1.017 65 R CA 1.140 57.295 56.100 0.091 0.000 1.010 65 R CB -0.440 29.908 30.300 0.079 0.000 0.900 65 R HN 0.470 nan 8.270 nan 0.000 0.469 66 L N 0.333 121.590 121.223 0.057 0.000 2.416 66 L HA 0.178 4.513 4.340 -0.009 0.000 0.216 66 L C 0.433 177.339 176.870 0.060 0.000 1.098 66 L CA 0.392 55.254 54.840 0.037 0.000 0.840 66 L CB 0.070 42.123 42.059 -0.010 0.000 0.981 66 L HN 0.129 nan 8.230 nan 0.000 0.462 67 E N 0.576 120.825 120.200 0.082 0.000 2.212 67 E HA 0.536 4.881 4.350 -0.009 0.000 0.268 67 E C -0.659 176.032 176.600 0.152 0.000 0.902 67 E CA -0.369 56.103 56.400 0.120 0.000 0.779 67 E CB 2.462 32.213 29.700 0.085 0.000 1.172 67 E HN 0.026 nan 8.360 nan 0.000 0.409 68 A N 3.587 126.504 122.820 0.162 0.000 2.304 68 A HA 0.534 4.849 4.320 -0.009 0.000 0.271 68 A C -2.258 175.424 177.584 0.163 0.000 1.091 68 A CA -1.332 50.781 52.037 0.126 0.000 0.812 68 A CB -0.073 18.971 19.000 0.073 0.000 1.056 68 A HN 0.293 nan 8.150 nan 0.000 0.489 69 P HA 0.329 nan 4.420 nan 0.000 0.266 69 P C -0.917 176.374 177.300 -0.016 0.000 1.195 69 P CA 0.635 63.701 63.100 -0.057 0.000 0.768 69 P CB 0.165 31.829 31.700 -0.061 0.000 0.838 70 F N -0.322 119.538 119.950 -0.150 0.000 2.613 70 F HA 0.742 5.264 4.527 -0.008 0.000 0.314 70 F C -0.307 175.315 175.800 -0.297 0.000 1.075 70 F CA -1.783 56.091 58.000 -0.210 0.000 0.945 70 F CB 1.260 40.109 39.000 -0.251 0.000 1.310 70 F HN -0.075 nan 8.300 nan 0.000 0.467 71 R N 1.343 121.816 120.500 -0.045 0.000 2.357 71 R HA 0.779 5.113 4.340 -0.009 0.000 0.296 71 R C -0.611 175.555 176.300 -0.224 0.000 1.052 71 R CA -0.233 55.750 56.100 -0.195 0.000 0.988 71 R CB 1.381 31.623 30.300 -0.097 0.000 1.025 71 R HN 0.977 nan 8.270 nan 0.000 0.469 72 A N 2.492 124.997 122.820 -0.525 0.000 2.354 72 A HA 0.774 5.089 4.320 -0.009 0.000 0.321 72 A C -0.979 176.487 177.584 -0.198 0.000 1.125 72 A CA -0.705 51.030 52.037 -0.504 0.000 0.799 72 A CB 1.361 19.761 19.000 -1.001 0.000 1.293 72 A HN 0.661 nan 8.150 nan 0.000 0.452 73 R N 0.738 121.280 120.500 0.070 0.000 2.621 73 R HA 0.612 4.947 4.340 -0.009 0.000 0.292 73 R C -1.819 174.676 176.300 0.324 0.000 0.969 73 R CA -0.574 55.660 56.100 0.223 0.000 0.887 73 R CB 1.212 31.593 30.300 0.135 0.000 1.180 73 R HN 0.601 nan 8.270 nan 0.000 0.450 74 L N 3.571 124.991 121.223 0.329 0.000 2.326 74 L HA 0.508 4.842 4.340 -0.009 0.000 0.278 74 L C -0.505 176.465 176.870 0.167 0.000 1.092 74 L CA 0.273 55.193 54.840 0.133 0.000 0.810 74 L CB 0.979 42.950 42.059 -0.146 0.000 1.153 74 L HN 0.707 nan 8.230 nan 0.000 0.439 75 R N 3.597 124.205 120.500 0.180 0.000 2.921 75 R HA 0.531 4.865 4.340 -0.009 0.000 0.269 75 R C -0.514 175.958 176.300 0.287 0.000 1.696 75 R CA 0.237 56.491 56.100 0.256 0.000 1.161 75 R CB 0.556 30.957 30.300 0.169 0.000 1.337 75 R HN 0.954 nan 8.270 nan 0.000 0.496 76 G N 1.463 110.520 108.800 0.429 0.000 2.758 76 G HA2 -0.251 3.704 3.960 -0.009 0.000 0.686 76 G HA3 -0.251 3.704 3.960 -0.009 0.000 0.686 76 G C -0.424 174.630 174.900 0.257 0.000 1.389 76 G CA -0.363 44.879 45.100 0.236 0.000 0.845 76 G HN 0.640 nan 8.290 nan 0.000 0.572 77 T N -1.199 113.405 114.554 0.082 0.000 2.927 77 T HA 1.035 5.379 4.350 -0.009 0.000 0.286 77 T C 0.581 175.148 174.700 -0.221 0.000 1.040 77 T CA 0.279 62.318 62.100 -0.102 0.000 1.010 77 T CB 2.225 71.011 68.868 -0.137 0.000 1.177 77 T HN 2.484 nan 8.240 nan 0.000 0.546 78 G N -0.775 107.591 108.800 -0.722 0.000 2.600 78 G HA2 0.588 4.543 3.960 -0.009 0.000 0.293 78 G HA3 0.588 4.543 3.960 -0.009 0.000 0.293 78 G C -2.422 171.689 174.900 -1.316 0.000 1.408 78 G CA -0.932 43.710 45.100 -0.763 0.000 0.782 78 G HN 0.656 nan 8.290 nan 0.000 0.482 79 Y N -1.120 118.983 120.300 -0.327 0.000 2.576 79 Y HA 0.744 5.289 4.550 -0.009 0.000 0.346 79 Y C -0.864 175.226 175.900 0.316 0.000 1.018 79 Y CA -1.062 57.036 58.100 -0.003 0.000 1.050 79 Y CB 2.692 41.197 38.460 0.076 0.000 1.280 79 Y HN 0.592 nan 8.280 nan 0.000 0.474 80 F N 3.695 123.904 119.950 0.431 0.000 2.539 80 F HA 0.731 5.252 4.527 -0.010 0.000 0.318 80 F C -3.187 172.747 175.800 0.222 0.000 1.135 80 F CA -2.875 55.300 58.000 0.292 0.000 0.915 80 F CB 2.053 41.176 39.000 0.205 0.000 1.176 80 F HN 0.173 nan 8.300 nan 0.000 0.440 81 P HA 0.153 nan 4.420 nan 0.000 0.274 81 P C 0.314 177.518 177.300 -0.159 0.000 1.231 81 P CA -0.131 62.502 63.100 -0.778 0.000 0.790 81 P CB 0.768 32.044 31.700 -0.707 0.000 0.951 82 N N 0.960 119.651 118.700 -0.015 0.000 2.192 82 N HA -0.150 4.584 4.740 -0.009 0.000 0.188 82 N C -0.126 175.386 175.510 0.003 0.000 1.013 82 N CA 1.417 54.508 53.050 0.069 0.000 0.863 82 N CB 0.333 38.873 38.487 0.088 0.000 0.990 82 N HN 0.544 nan 8.380 nan 0.000 0.430 83 E N -1.549 118.619 120.200 -0.053 0.000 2.317 83 E HA 0.548 4.893 4.350 -0.009 0.000 0.270 83 E C -0.054 176.483 176.600 -0.105 0.000 0.885 83 E CA -0.495 55.862 56.400 -0.071 0.000 0.760 83 E CB 2.245 31.915 29.700 -0.050 0.000 1.227 83 E HN 0.238 nan 8.360 nan 0.000 0.434 84 G N 1.084 109.816 108.800 -0.112 0.000 2.698 84 G HA2 -0.222 3.732 3.960 -0.009 0.000 0.225 84 G HA3 -0.222 3.732 3.960 -0.009 0.000 0.225 84 G C -0.361 174.452 174.900 -0.144 0.000 1.345 84 G CA -0.665 44.363 45.100 -0.120 0.000 0.871 84 G HN 0.483 nan 8.290 nan 0.000 0.540 85 T N 3.875 118.345 114.554 -0.140 0.000 2.866 85 T HA 0.406 4.751 4.350 -0.009 0.000 0.293 85 T C -1.346 173.268 174.700 -0.144 0.000 1.005 85 T CA 0.851 62.859 62.100 -0.153 0.000 1.162 85 T CB 0.768 69.553 68.868 -0.138 0.000 0.968 85 T HN 0.687 nan 8.240 nan 0.000 0.530 86 P HA 0.301 nan 4.420 nan 0.000 0.279 86 P C 0.344 177.676 177.300 0.052 0.000 1.252 86 P CA -0.728 62.386 63.100 0.024 0.000 0.811 86 P CB 1.579 33.394 31.700 0.191 0.000 1.035 87 R N 0.867 121.469 120.500 0.170 0.000 2.191 87 R HA 0.250 4.584 4.340 -0.009 0.000 0.196 87 R C -0.238 176.309 176.300 0.411 0.000 0.991 87 R CA 0.586 56.821 56.100 0.224 0.000 1.075 87 R CB 0.500 30.984 30.300 0.307 0.000 1.040 87 R HN 0.359 nan 8.270 nan 0.000 0.526 88 V N 0.290 120.537 119.914 0.555 0.000 2.925 88 V HA 0.332 4.447 4.120 -0.009 0.000 0.311 88 V C -1.725 174.694 176.094 0.541 0.000 1.104 88 V CA -0.905 61.748 62.300 0.588 0.000 0.954 88 V CB 2.217 34.319 31.823 0.465 0.000 1.022 88 V HN 0.233 nan 8.190 nan 0.000 0.427 89 W N 6.379 127.710 121.300 0.052 0.000 2.471 89 W HA 0.804 5.457 4.660 -0.011 0.000 0.318 89 W C -1.329 175.014 176.519 -0.295 0.000 1.034 89 W CA -1.725 55.324 57.345 -0.495 0.000 1.224 89 W CB 1.528 30.495 29.460 -0.823 0.000 1.335 89 W HN 0.506 nan 8.180 nan 0.000 0.452 90 F N 3.242 122.926 119.950 -0.444 0.000 2.629 90 F HA 0.935 5.456 4.527 -0.010 0.000 0.316 90 F C -0.796 174.727 175.800 -0.461 0.000 1.081 90 F CA -2.081 55.687 58.000 -0.388 0.000 0.954 90 F CB 0.553 39.518 39.000 -0.059 0.000 1.337 90 F HN 0.433 nan 8.300 nan 0.000 0.474 91 A N 1.638 124.405 122.820 -0.089 0.000 2.312 91 A HA 0.634 4.948 4.320 -0.009 0.000 0.326 91 A C -0.667 176.998 177.584 0.136 0.000 1.172 91 A CA -0.998 50.989 52.037 -0.085 0.000 0.821 91 A CB 0.680 19.466 19.000 -0.357 0.000 1.166 91 A HN 0.735 nan 8.150 nan 0.000 0.493 92 K N 1.004 121.500 120.400 0.160 0.000 2.201 92 K HA 0.580 4.894 4.320 -0.009 0.000 0.278 92 K C -0.191 176.443 176.600 0.057 0.000 1.027 92 K CA -0.054 56.315 56.287 0.136 0.000 0.909 92 K CB 1.745 34.347 32.500 0.169 0.000 1.062 92 K HN 0.759 nan 8.250 nan 0.000 0.465 93 A N 2.697 125.535 122.820 0.031 0.000 2.386 93 A HA 0.563 4.877 4.320 -0.009 0.000 0.308 93 A C -1.056 176.640 177.584 0.188 0.000 1.128 93 A CA -0.694 51.428 52.037 0.142 0.000 0.789 93 A CB 1.250 20.349 19.000 0.165 0.000 1.325 93 A HN 0.858 nan 8.150 nan 0.000 0.437 94 E N -0.447 119.936 120.200 0.306 0.000 2.366 94 E HA 0.727 5.072 4.350 -0.009 0.000 0.278 94 E C -1.043 175.673 176.600 0.194 0.000 0.923 94 E CA -0.687 55.867 56.400 0.257 0.000 0.761 94 E CB 2.048 31.821 29.700 0.123 0.000 1.231 94 E HN 2.076 nan 8.360 nan 0.000 0.443 95 A N 2.002 124.869 122.820 0.080 0.000 2.436 95 A HA 0.125 4.439 4.320 -0.009 0.000 0.295 95 A C 0.273 177.680 177.584 -0.296 0.000 0.971 95 A CA -0.469 51.441 52.037 -0.210 0.000 0.803 95 A CB 1.002 19.703 19.000 -0.497 0.000 1.045 95 A HN 0.626 nan 8.150 nan 0.000 0.363 96 E N 1.271 121.290 120.200 -0.302 0.000 2.114 96 E HA -0.202 4.142 4.350 -0.009 0.000 0.199 96 E C 2.134 178.426 176.600 -0.513 0.000 1.008 96 E CA 2.296 58.520 56.400 -0.294 0.000 0.810 96 E CB -0.231 29.322 29.700 -0.245 0.000 0.739 96 E HN 1.032 nan 8.360 nan 0.000 0.456 97 G N -0.092 108.072 108.800 -1.059 0.000 2.469 97 G HA2 -0.266 3.689 3.960 -0.009 0.000 0.219 97 G HA3 -0.266 3.689 3.960 -0.009 0.000 0.219 97 G C 1.589 175.794 174.900 -1.158 0.000 1.150 97 G CA 0.863 44.869 45.100 -1.824 0.000 0.763 97 G HN 0.274 nan 8.290 nan 0.000 0.561 98 F N 0.051 119.670 119.950 -0.553 0.000 2.134 98 F HA -0.035 4.487 4.527 -0.009 0.000 0.299 98 F C 2.497 178.178 175.800 -0.198 0.000 1.097 98 F CA 0.011 57.946 58.000 -0.109 0.000 1.264 98 F CB -0.109 39.035 39.000 0.240 0.000 1.001 98 F HN 0.005 nan 8.300 nan 0.000 0.479 99 L N 0.244 121.517 121.223 0.084 0.000 2.056 99 L HA -0.125 4.209 4.340 -0.009 0.000 0.207 99 L C 2.254 178.995 176.870 -0.215 0.000 1.078 99 L CA 1.512 56.349 54.840 -0.006 0.000 0.749 99 L CB -1.625 40.477 42.059 0.071 0.000 0.901 99 L HN 0.094 nan 8.230 nan 0.000 0.433 100 R N -0.297 120.049 120.500 -0.258 0.000 2.073 100 R HA -0.124 4.211 4.340 -0.009 0.000 0.234 100 R C 2.360 178.477 176.300 -0.306 0.000 1.134 100 R CA 1.083 57.020 56.100 -0.272 0.000 0.952 100 R CB -0.458 29.672 30.300 -0.284 0.000 0.850 100 R HN 0.289 nan 8.270 nan 0.000 0.433 101 L N 0.089 121.108 121.223 -0.340 0.000 2.083 101 L HA -0.137 4.198 4.340 -0.009 0.000 0.209 101 L C 2.684 179.271 176.870 -0.473 0.000 1.083 101 L CA 1.114 55.706 54.840 -0.413 0.000 0.752 101 L CB -0.601 41.184 42.059 -0.457 0.000 0.899 101 L HN 0.271 nan 8.230 nan 0.000 0.433 102 A N -0.057 122.441 122.820 -0.536 0.000 1.902 102 A HA -0.227 4.087 4.320 -0.009 0.000 0.217 102 A C 2.174 179.498 177.584 -0.433 0.000 1.181 102 A CA 1.706 53.360 52.037 -0.638 0.000 0.623 102 A CB -0.383 17.882 19.000 -1.224 0.000 0.818 102 A HN 0.426 nan 8.150 nan 0.000 0.443 103 E N -0.801 119.192 120.200 -0.345 0.000 2.072 103 E HA -0.073 4.272 4.350 -0.009 0.000 0.191 103 E C 2.175 178.649 176.600 -0.210 0.000 0.985 103 E CA 0.747 57.002 56.400 -0.242 0.000 0.801 103 E CB -0.378 29.207 29.700 -0.192 0.000 0.750 103 E HN 0.594 nan 8.360 nan 0.000 0.452 104 G N 0.926 109.584 108.800 -0.238 0.000 2.442 104 G HA2 -0.252 3.703 3.960 -0.009 0.000 0.219 104 G HA3 -0.252 3.703 3.960 -0.009 0.000 0.219 104 G C 1.515 176.294 174.900 -0.202 0.000 1.141 104 G CA 0.678 45.652 45.100 -0.210 0.000 0.763 104 G HN 0.101 nan 8.290 nan 0.000 0.554 105 L N -0.644 120.416 121.223 -0.272 0.000 2.131 105 L HA 0.111 4.446 4.340 -0.009 0.000 0.206 105 L C 3.083 179.917 176.870 -0.060 0.000 1.087 105 L CA 0.498 55.192 54.840 -0.242 0.000 0.767 105 L CB -0.244 41.564 42.059 -0.418 0.000 0.917 105 L HN 0.089 nan 8.230 nan 0.000 0.441 106 R N 0.130 120.572 120.500 -0.096 0.000 2.115 106 R HA -0.094 4.241 4.340 -0.009 0.000 0.230 106 R C 2.427 178.824 176.300 0.161 0.000 1.111 106 R CA 1.172 57.277 56.100 0.007 0.000 0.976 106 R CB -0.426 29.704 30.300 -0.284 0.000 0.870 106 R HN 0.339 nan 8.270 nan 0.000 0.445 107 A N 0.741 123.582 122.820 0.034 0.000 1.873 107 A HA -0.065 4.249 4.320 -0.009 0.000 0.215 107 A C 2.385 180.005 177.584 0.060 0.000 1.186 107 A CA 1.699 53.761 52.037 0.042 0.000 0.616 107 A CB -1.080 17.905 19.000 -0.024 0.000 0.823 107 A HN 0.445 nan 8.150 nan 0.000 0.442 108 G N -0.691 108.132 108.800 0.038 0.000 2.402 108 G HA2 -0.081 3.874 3.960 -0.009 0.000 0.216 108 G HA3 -0.081 3.874 3.960 -0.009 0.000 0.216 108 G C 1.472 176.430 174.900 0.097 0.000 1.162 108 G CA 1.216 46.342 45.100 0.043 0.000 0.777 108 G HN 0.318 nan 8.290 nan 0.000 0.539 109 V N 0.686 120.711 119.914 0.184 0.000 2.427 109 V HA -0.133 3.981 4.120 -0.009 0.000 0.248 109 V C 2.640 178.810 176.094 0.127 0.000 1.051 109 V CA 2.037 64.479 62.300 0.237 0.000 1.048 109 V CB -0.386 31.674 31.823 0.395 0.000 0.666 109 V HN 0.470 nan 8.190 nan 0.000 0.456 110 E N 0.143 120.441 120.200 0.163 0.000 2.047 110 E HA -0.275 4.069 4.350 -0.009 0.000 0.191 110 E C 2.223 178.840 176.600 0.028 0.000 0.987 110 E CA 1.381 57.830 56.400 0.081 0.000 0.799 110 E CB -0.151 29.645 29.700 0.161 0.000 0.752 110 E HN 0.730 nan 8.360 nan 0.000 0.449 111 E N 1.064 121.286 120.200 0.036 0.000 2.097 111 E HA -0.245 4.100 4.350 -0.009 0.000 0.196 111 E C 2.096 178.691 176.600 -0.009 0.000 1.000 111 E CA 1.152 57.557 56.400 0.010 0.000 0.804 111 E CB -0.077 29.627 29.700 0.007 0.000 0.740 111 E HN 0.203 nan 8.360 nan 0.000 0.454 112 L N -0.443 120.775 121.223 -0.009 0.000 2.240 112 L HA 0.013 4.347 4.340 -0.009 0.000 0.211 112 L C 1.613 178.455 176.870 -0.047 0.000 1.106 112 L CA 0.879 55.696 54.840 -0.039 0.000 0.793 112 L CB 0.167 42.186 42.059 -0.067 0.000 0.927 112 L HN 0.189 nan 8.230 nan 0.000 0.446 113 L N -0.721 120.473 121.223 -0.048 0.000 2.575 113 L HA 0.480 4.814 4.340 -0.009 0.000 0.228 113 L C 1.463 178.282 176.870 -0.084 0.000 1.075 113 L CA 0.816 55.611 54.840 -0.075 0.000 0.867 113 L CB -0.534 41.459 42.059 -0.110 0.000 1.097 113 L HN 0.381 nan 8.230 nan 0.000 0.485 114 G N 0.269 109.026 108.800 -0.071 0.000 2.564 114 G HA2 -0.417 3.538 3.960 -0.009 0.000 0.273 114 G HA3 -0.417 3.538 3.960 -0.009 0.000 0.273 114 G C 1.059 175.899 174.900 -0.100 0.000 1.242 114 G CA 0.468 45.532 45.100 -0.061 0.000 0.951 114 G HN 0.271 nan 8.290 nan 0.000 0.564 115 E N 0.944 121.097 120.200 -0.077 0.000 2.169 115 E HA -0.243 4.102 4.350 -0.009 0.000 0.202 115 E C 2.192 178.708 176.600 -0.139 0.000 1.016 115 E CA 2.509 58.857 56.400 -0.087 0.000 0.817 115 E CB -0.471 29.197 29.700 -0.052 0.000 0.736 115 E HN 0.774 nan 8.360 nan 0.000 0.462 116 E N -0.171 119.947 120.200 -0.137 0.000 2.265 116 E HA -0.122 4.223 4.350 -0.009 0.000 0.196 116 E C 1.901 178.337 176.600 -0.273 0.000 0.996 116 E CA 0.831 57.138 56.400 -0.155 0.000 0.832 116 E CB -0.173 29.460 29.700 -0.112 0.000 0.756 116 E HN 0.417 nan 8.360 nan 0.000 0.491 117 A N 1.044 123.611 122.820 -0.420 0.000 2.172 117 A HA -0.109 4.205 4.320 -0.009 0.000 0.216 117 A C 2.388 179.289 177.584 -1.139 0.000 1.154 117 A CA 1.146 52.681 52.037 -0.836 0.000 0.701 117 A CB -0.568 17.755 19.000 -1.128 0.000 0.789 117 A HN 0.263 nan 8.150 nan 0.000 0.465 118 V N -2.641 116.882 119.914 -0.651 0.000 2.871 118 V HA -0.047 4.067 4.120 -0.009 0.000 0.256 118 V C 1.835 177.828 176.094 -0.169 0.000 1.082 118 V CA 1.524 63.581 62.300 -0.406 0.000 1.105 118 V CB -0.787 30.961 31.823 -0.125 0.000 0.713 118 V HN 0.526 nan 8.190 nan 0.000 0.473 119 R N 0.301 120.699 120.500 -0.171 0.000 2.299 119 R HA 0.360 4.695 4.340 -0.009 0.000 0.197 119 R C 0.570 176.855 176.300 -0.025 0.000 0.971 119 R CA 0.106 56.168 56.100 -0.064 0.000 1.030 119 R CB -0.233 30.031 30.300 -0.061 0.000 0.932 119 R HN 0.457 nan 8.270 nan 0.000 0.477 120 I N 3.073 123.605 120.570 -0.063 0.000 2.710 120 I HA 0.013 4.177 4.170 -0.009 0.000 0.286 120 I C -2.023 174.203 176.117 0.183 0.000 1.181 120 I CA -1.824 59.496 61.300 0.033 0.000 1.430 120 I CB 0.418 38.448 38.000 0.051 0.000 1.367 120 I HN -0.291 nan 8.210 nan 0.000 0.577 121 P HA 0.030 nan 4.420 nan 0.000 0.264 121 P C 0.579 178.082 177.300 0.339 0.000 1.193 121 P CA 0.492 63.759 63.100 0.277 0.000 0.763 121 P CB 0.592 32.513 31.700 0.368 0.000 0.810 122 G N 2.909 111.849 108.800 0.233 0.000 2.225 122 G HA2 -0.251 3.704 3.960 -0.009 0.000 0.267 122 G HA3 -0.251 3.704 3.960 -0.009 0.000 0.267 122 G C 0.867 175.894 174.900 0.212 0.000 1.024 122 G CA 0.118 45.323 45.100 0.176 0.000 0.784 122 G HN 0.643 nan 8.290 nan 0.000 0.507 123 W N 0.588 121.937 121.300 0.081 0.000 2.425 123 W HA -0.057 4.597 4.660 -0.010 0.000 0.277 123 W C 1.166 177.713 176.519 0.048 0.000 1.231 123 W CA 1.755 59.139 57.345 0.065 0.000 1.248 123 W CB 0.030 29.521 29.460 0.051 0.000 1.117 123 W HN 0.541 nan 8.180 nan 0.000 0.568 124 D N 0.002 120.473 120.400 0.118 0.000 2.348 124 D HA -0.025 4.610 4.640 -0.009 0.000 0.211 124 D C 0.452 176.735 176.300 -0.029 0.000 0.998 124 D CA 0.445 54.470 54.000 0.042 0.000 0.873 124 D CB -0.052 40.823 40.800 0.124 0.000 0.925 124 D HN -0.112 nan 8.370 nan 0.000 0.524 125 K N 1.443 121.823 120.400 -0.033 0.000 2.382 125 K HA 0.210 4.525 4.320 -0.009 0.000 0.275 125 K C -2.364 174.192 176.600 -0.073 0.000 1.009 125 K CA -1.252 55.003 56.287 -0.052 0.000 0.970 125 K CB 0.390 32.849 32.500 -0.068 0.000 0.934 125 K HN -0.055 nan 8.250 nan 0.000 0.479 126 P HA 0.034 nan 4.420 nan 0.000 0.281 126 P C -0.772 176.517 177.300 -0.018 0.000 1.252 126 P CA -0.432 62.644 63.100 -0.041 0.000 0.778 126 P CB 0.307 31.982 31.700 -0.042 0.000 0.895 127 F N 3.985 123.854 119.950 -0.135 0.000 2.578 127 F HA 0.161 4.682 4.527 -0.010 0.000 0.381 127 F C 0.378 176.115 175.800 -0.105 0.000 1.069 127 F CA 0.206 58.131 58.000 -0.125 0.000 1.231 127 F CB 0.323 39.248 39.000 -0.126 0.000 1.086 127 F HN 0.113 nan 8.300 nan 0.000 0.564 128 K N 8.452 128.351 120.400 -0.835 0.000 2.572 128 K HA 0.345 4.659 4.320 -0.009 0.000 0.244 128 K C -2.626 173.392 176.600 -0.971 0.000 0.965 128 K CA -2.338 53.493 56.287 -0.760 0.000 0.943 128 K CB 1.224 33.449 32.500 -0.459 0.000 1.154 128 K HN 0.263 nan 8.250 nan 0.000 0.447 129 P HA -0.071 nan 4.420 nan 0.000 0.258 129 P C -1.104 175.948 177.300 -0.413 0.000 1.214 129 P CA 0.460 63.123 63.100 -0.728 0.000 0.872 129 P CB 0.059 31.517 31.700 -0.403 0.000 0.890 130 H N 3.251 122.020 119.070 -0.502 0.000 2.797 130 H HA 0.616 5.167 4.556 -0.009 0.000 0.372 130 H C -1.505 173.614 175.328 -0.349 0.000 1.168 130 H CA -1.420 54.370 56.048 -0.430 0.000 1.163 130 H CB 1.683 30.972 29.762 -0.788 0.000 1.778 130 H HN 0.166 nan 8.280 nan 0.000 0.551 131 I N 2.521 122.902 120.570 -0.315 0.000 2.476 131 I HA 0.075 4.239 4.170 -0.009 0.000 0.281 131 I C -0.150 175.871 176.117 -0.159 0.000 1.040 131 I CA -0.417 60.647 61.300 -0.393 0.000 1.094 131 I CB 1.874 39.678 38.000 -0.326 0.000 1.219 131 I HN 0.567 nan 8.210 nan 0.000 0.450 132 T N 6.618 121.084 114.554 -0.146 0.000 2.902 132 T HA 0.159 4.503 4.350 -0.009 0.000 0.301 132 T C 1.287 175.945 174.700 -0.070 0.000 1.012 132 T CA 0.224 62.341 62.100 0.028 0.000 1.151 132 T CB 0.833 69.743 68.868 0.070 0.000 0.946 132 T HN 0.422 nan 8.240 nan 0.000 0.542 133 L N 1.654 122.814 121.223 -0.104 0.000 2.388 133 L HA 0.507 4.841 4.340 -0.009 0.000 0.209 133 L C 1.095 177.995 176.870 0.049 0.000 1.061 133 L CA 0.102 54.847 54.840 -0.157 0.000 0.834 133 L CB 0.027 41.745 42.059 -0.568 0.000 1.029 133 L HN 0.751 nan 8.230 nan 0.000 0.473 134 A N -0.158 122.753 122.820 0.152 0.000 2.597 134 A HA 0.712 5.026 4.320 -0.009 0.000 0.292 134 A C -1.308 176.542 177.584 0.444 0.000 1.057 134 A CA -0.644 51.560 52.037 0.279 0.000 0.674 134 A CB 1.217 20.379 19.000 0.270 0.000 1.278 134 A HN 0.037 nan 8.150 nan 0.000 0.416 135 R N -0.030 120.787 120.500 0.528 0.000 2.670 135 R HA 0.570 4.904 4.340 -0.009 0.000 0.289 135 R C -0.457 176.118 176.300 0.458 0.000 0.965 135 R CA -1.057 55.352 56.100 0.515 0.000 0.899 135 R CB 1.947 32.417 30.300 0.284 0.000 1.173 135 R HN 0.676 nan 8.270 nan 0.000 0.456 136 R N 2.402 123.017 120.500 0.190 0.000 2.325 136 R HA 0.081 4.415 4.340 -0.009 0.000 0.323 136 R C -0.141 176.070 176.300 -0.148 0.000 1.177 136 R CA 0.530 56.434 56.100 -0.326 0.000 1.018 136 R CB 0.140 30.056 30.300 -0.641 0.000 1.070 136 R HN 0.568 nan 8.270 nan 0.000 0.495 137 K N 1.935 122.275 120.400 -0.099 0.000 2.361 137 K HA 0.249 4.563 4.320 -0.009 0.000 0.196 137 K C -0.123 176.422 176.600 -0.092 0.000 1.039 137 K CA 0.826 57.084 56.287 -0.049 0.000 1.001 137 K CB 0.477 32.981 32.500 0.007 0.000 0.795 137 K HN 0.693 nan 8.250 nan 0.000 0.495 138 A N 0.887 123.606 122.820 -0.170 0.000 2.536 138 A HA 0.457 4.771 4.320 -0.009 0.000 0.293 138 A C -2.906 174.539 177.584 -0.232 0.000 1.119 138 A CA -1.263 50.683 52.037 -0.153 0.000 0.654 138 A CB 0.684 19.629 19.000 -0.091 0.000 1.291 138 A HN -0.204 nan 8.150 nan 0.000 0.439 139 P HA 0.420 nan 4.420 nan 0.000 0.263 139 P C -0.537 176.600 177.300 -0.272 0.000 1.195 139 P CA 0.810 63.781 63.100 -0.216 0.000 0.762 139 P CB 0.792 32.409 31.700 -0.138 0.000 0.799 140 A N 4.587 127.158 122.820 -0.414 0.000 2.594 140 A HA 0.750 5.064 4.320 -0.009 0.000 0.295 140 A C -2.832 174.491 177.584 -0.435 0.000 1.071 140 A CA -1.218 50.536 52.037 -0.472 0.000 0.685 140 A CB 1.205 19.643 19.000 -0.936 0.000 1.285 140 A HN 0.349 nan 8.150 nan 0.000 0.405 141 P HA 0.477 nan 4.420 nan 0.000 0.285 141 P C -0.776 176.361 177.300 -0.271 0.000 1.269 141 P CA -0.590 62.270 63.100 -0.399 0.000 0.844 141 P CB 0.890 32.278 31.700 -0.519 0.000 1.094 142 R N 0.183 120.480 120.500 -0.339 0.000 2.784 142 R HA 0.377 4.712 4.340 -0.009 0.000 0.266 142 R C -0.117 175.978 176.300 -0.342 0.000 1.044 142 R CA -0.358 55.459 56.100 -0.471 0.000 1.151 142 R CB 0.101 30.047 30.300 -0.590 0.000 1.037 142 R HN 0.303 nan 8.270 nan 0.000 0.478 143 V N 2.583 122.324 119.914 -0.288 0.000 2.864 143 V HA 0.279 4.394 4.120 -0.009 0.000 0.314 143 V C -1.979 174.065 176.094 -0.082 0.000 1.073 143 V CA -2.081 60.086 62.300 -0.222 0.000 0.956 143 V CB 2.041 33.647 31.823 -0.361 0.000 1.023 143 V HN 0.672 nan 8.190 nan 0.000 0.435 144 P HA 0.181 nan 4.420 nan 0.000 0.270 144 P C -2.635 174.707 177.300 0.070 0.000 1.221 144 P CA -0.654 62.455 63.100 0.016 0.000 0.788 144 P CB -0.346 31.357 31.700 0.005 0.000 0.904 145 P HA 0.043 nan 4.420 nan 0.000 0.268 145 P C -0.879 176.427 177.300 0.010 0.000 1.208 145 P CA 0.316 63.462 63.100 0.077 0.000 0.777 145 P CB 0.348 32.076 31.700 0.046 0.000 0.875 146 V N 4.348 124.224 119.914 -0.063 0.000 2.350 146 V HA 0.247 4.362 4.120 -0.009 0.000 0.285 146 V C 0.150 175.921 176.094 -0.538 0.000 1.014 146 V CA -0.517 61.601 62.300 -0.303 0.000 0.831 146 V CB 0.955 32.519 31.823 -0.433 0.000 1.000 146 V HN 0.361 nan 8.190 nan 0.000 0.433 147 L N 4.654 125.648 121.223 -0.383 0.000 2.326 147 L HA 0.463 4.797 4.340 -0.009 0.000 0.278 147 L C 0.346 177.003 176.870 -0.355 0.000 1.092 147 L CA 0.137 54.825 54.840 -0.252 0.000 0.810 147 L CB 0.983 42.991 42.059 -0.085 0.000 1.153 147 L HN 0.561 nan 8.230 nan 0.000 0.439 148 F N 0.247 120.206 119.950 0.013 0.000 2.532 148 F HA 0.231 4.752 4.527 -0.011 0.000 0.278 148 F C 1.693 177.514 175.800 0.035 0.000 0.975 148 F CA 0.328 58.336 58.000 0.014 0.000 1.292 148 F CB -0.410 38.593 39.000 0.006 0.000 1.112 148 F HN 0.634 nan 8.300 nan 0.000 0.703 149 G N 2.426 111.387 108.800 0.268 0.000 2.352 149 G HA2 -0.169 3.786 3.960 -0.009 0.000 0.283 149 G HA3 -0.169 3.786 3.960 -0.009 0.000 0.283 149 G C -0.860 174.143 174.900 0.173 0.000 0.946 149 G CA 0.309 45.514 45.100 0.176 0.000 1.317 149 G HN 0.312 nan 8.290 nan 0.000 0.478 150 L N -0.165 121.176 121.223 0.197 0.000 2.439 150 L HA 0.773 5.108 4.340 -0.009 0.000 0.270 150 L C -0.319 176.701 176.870 0.250 0.000 0.972 150 L CA -1.227 53.721 54.840 0.181 0.000 0.836 150 L CB 1.812 43.957 42.059 0.143 0.000 1.255 150 L HN 0.342 nan 8.230 nan 0.000 0.404 151 E N 4.011 124.347 120.200 0.227 0.000 2.231 151 E HA 0.578 4.922 4.350 -0.009 0.000 0.277 151 E C -1.800 175.016 176.600 0.361 0.000 0.999 151 E CA -0.627 55.923 56.400 0.249 0.000 0.827 151 E CB 1.184 30.961 29.700 0.128 0.000 1.101 151 E HN 0.674 nan 8.360 nan 0.000 0.393 152 W N 3.063 124.378 121.300 0.024 0.000 3.137 152 W HA 0.563 5.220 4.660 -0.005 0.000 0.324 152 W C -3.085 173.422 176.519 -0.019 0.000 1.253 152 W CA -2.163 55.188 57.345 0.009 0.000 1.183 152 W CB 0.447 29.916 29.460 0.015 0.000 1.424 152 W HN 0.273 nan 8.180 nan 0.000 0.566 153 P HA 0.212 nan 4.420 nan 0.000 0.287 153 P C -0.736 176.385 177.300 -0.299 0.000 1.307 153 P CA -0.177 62.818 63.100 -0.174 0.000 0.777 153 P CB 1.282 32.972 31.700 -0.015 0.000 0.883 154 V N 5.103 124.616 119.914 -0.668 0.000 2.368 154 V HA 0.096 4.210 4.120 -0.009 0.000 0.266 154 V C 1.228 177.032 176.094 -0.482 0.000 1.045 154 V CA 0.186 62.101 62.300 -0.642 0.000 0.899 154 V CB 0.758 31.817 31.823 -1.273 0.000 1.006 154 V HN 0.562 nan 8.190 nan 0.000 0.470 155 E N 3.525 123.636 120.200 -0.149 0.000 2.498 155 E HA 0.376 4.721 4.350 -0.009 0.000 0.203 155 E C 0.801 177.433 176.600 0.052 0.000 1.013 155 E CA 0.437 56.808 56.400 -0.048 0.000 0.927 155 E CB 1.582 31.288 29.700 0.011 0.000 1.012 155 E HN 0.815 nan 8.360 nan 0.000 0.482 156 G N 1.282 110.157 108.800 0.125 0.000 2.320 156 G HA2 0.406 4.360 3.960 -0.009 0.000 0.296 156 G HA3 0.406 4.360 3.960 -0.009 0.000 0.296 156 G C -1.550 173.600 174.900 0.417 0.000 1.306 156 G CA -0.738 44.518 45.100 0.260 0.000 0.836 156 G HN 0.099 nan 8.290 nan 0.000 0.517 157 F N -2.225 117.867 119.950 0.237 0.000 2.923 157 F HA 0.964 5.486 4.527 -0.009 0.000 0.323 157 F C -0.218 175.805 175.800 0.372 0.000 1.189 157 F CA -0.978 57.185 58.000 0.271 0.000 0.930 157 F CB 1.265 40.406 39.000 0.234 0.000 1.414 157 F HN 1.382 nan 8.300 nan 0.000 0.496 158 A N 0.777 123.819 122.820 0.370 0.000 2.566 158 A HA 0.765 5.079 4.320 -0.009 0.000 0.292 158 A C -2.406 175.354 177.584 0.293 0.000 1.112 158 A CA -0.809 51.361 52.037 0.221 0.000 0.707 158 A CB 1.809 20.902 19.000 0.155 0.000 1.302 158 A HN 1.107 nan 8.150 nan 0.000 0.409 159 L N 1.386 122.688 121.223 0.132 0.000 2.287 159 L HA 0.731 5.065 4.340 -0.009 0.000 0.287 159 L C -1.050 175.653 176.870 -0.278 0.000 1.022 159 L CA -0.209 54.549 54.840 -0.138 0.000 0.814 159 L CB 1.277 43.318 42.059 -0.029 0.000 1.217 159 L HN 0.477 nan 8.230 nan 0.000 0.420 160 V N 5.154 124.744 119.914 -0.540 0.000 2.735 160 V HA 0.601 4.716 4.120 -0.009 0.000 0.310 160 V C -0.198 175.606 176.094 -0.484 0.000 1.061 160 V CA -0.862 61.099 62.300 -0.564 0.000 0.913 160 V CB 1.818 33.046 31.823 -0.992 0.000 1.005 160 V HN 0.783 nan 8.190 nan 0.000 0.428 161 R N 1.629 122.009 120.500 -0.200 0.000 2.474 161 R HA 0.698 5.032 4.340 -0.009 0.000 0.295 161 R C -0.513 175.871 176.300 0.139 0.000 0.980 161 R CA -0.121 55.956 56.100 -0.037 0.000 0.934 161 R CB 1.636 31.935 30.300 -0.001 0.000 1.101 161 R HN 0.798 nan 8.270 nan 0.000 0.469 162 S N 2.133 117.987 115.700 0.256 0.000 2.500 162 S HA 0.359 4.824 4.470 -0.009 0.000 0.301 162 S C -1.410 173.353 174.600 0.272 0.000 1.092 162 S CA -0.690 57.764 58.200 0.423 0.000 1.030 162 S CB 1.310 64.834 63.200 0.540 0.000 1.031 162 S HN 0.658 nan 8.310 nan 0.000 0.483 163 E N 2.510 122.852 120.200 0.237 0.000 2.224 163 E HA 0.317 4.661 4.350 -0.009 0.000 0.265 163 E C -1.351 175.328 176.600 0.132 0.000 0.878 163 E CA -0.875 55.617 56.400 0.152 0.000 0.759 163 E CB 1.913 31.680 29.700 0.112 0.000 1.164 163 E HN 0.465 nan 8.360 nan 0.000 0.414 164 L N 3.291 124.583 121.223 0.114 0.000 2.361 164 L HA 0.321 4.656 4.340 -0.009 0.000 0.278 164 L C -0.747 176.163 176.870 0.067 0.000 1.113 164 L CA 0.619 55.513 54.840 0.090 0.000 0.849 164 L CB -0.084 42.025 42.059 0.085 0.000 1.155 164 L HN 0.459 nan 8.230 nan 0.000 0.452 165 K N 4.652 125.085 120.400 0.055 0.000 2.263 165 K HA 0.587 4.902 4.320 -0.009 0.000 0.249 165 K C -2.032 174.589 176.600 0.037 0.000 1.076 165 K CA -1.532 54.782 56.287 0.043 0.000 0.884 165 K CB 1.242 33.766 32.500 0.041 0.000 1.394 165 K HN 0.236 nan 8.250 nan 0.000 0.476 166 P HA -0.255 nan 4.420 nan 0.000 0.207 166 P C 0.151 177.468 177.300 0.028 0.000 0.926 166 P CA 1.667 64.784 63.100 0.028 0.000 0.982 166 P CB 0.100 31.814 31.700 0.025 0.000 0.686 167 K N -0.602 119.814 120.400 0.027 0.000 2.366 167 K HA 0.009 4.324 4.320 -0.009 0.000 0.202 167 K C 1.240 177.855 176.600 0.025 0.000 1.045 167 K CA 1.157 57.461 56.287 0.027 0.000 0.934 167 K CB -0.685 31.831 32.500 0.028 0.000 0.746 167 K HN 0.475 nan 8.250 nan 0.000 0.470 168 G N 0.673 109.487 108.800 0.023 0.000 2.302 168 G HA2 -0.076 3.879 3.960 -0.009 0.000 0.276 168 G HA3 -0.076 3.879 3.960 -0.009 0.000 0.276 168 G C -3.131 171.774 174.900 0.008 0.000 1.316 168 G CA -1.073 44.038 45.100 0.018 0.000 0.988 168 G HN -0.139 nan 8.290 nan 0.000 0.479 169 P HA 0.444 nan 4.420 nan 0.000 0.271 169 P C -0.344 176.890 177.300 -0.109 0.000 1.220 169 P CA 0.085 63.179 63.100 -0.009 0.000 0.768 169 P CB 1.429 33.152 31.700 0.039 0.000 0.848 170 V N 5.400 125.319 119.914 0.009 0.000 2.384 170 V HA 0.229 4.343 4.120 -0.009 0.000 0.287 170 V C -0.185 176.017 176.094 0.180 0.000 1.020 170 V CA -0.620 61.691 62.300 0.018 0.000 0.850 170 V CB 0.609 32.465 31.823 0.055 0.000 0.987 170 V HN 0.382 nan 8.190 nan 0.000 0.436 171 Y N 2.119 122.496 120.300 0.128 0.000 2.308 171 Y HA 0.605 5.151 4.550 -0.007 0.000 0.329 171 Y C 0.773 176.702 175.900 0.048 0.000 1.111 171 Y CA -1.178 56.996 58.100 0.124 0.000 1.179 171 Y CB 1.719 40.284 38.460 0.176 0.000 1.201 171 Y HN 0.534 nan 8.280 nan 0.000 0.483 172 T N 2.991 117.650 114.554 0.176 0.000 2.881 172 T HA 0.328 4.672 4.350 -0.009 0.000 0.291 172 T C -0.709 173.977 174.700 -0.024 0.000 0.990 172 T CA -0.635 61.496 62.100 0.052 0.000 0.976 172 T CB 1.102 69.989 68.868 0.030 0.000 0.970 172 T HN 0.234 nan 8.240 nan 0.000 0.438 173 V N 5.799 125.674 119.914 -0.065 0.000 2.415 173 V HA 0.126 4.240 4.120 -0.009 0.000 0.267 173 V C 1.467 177.489 176.094 -0.119 0.000 1.042 173 V CA 0.082 62.315 62.300 -0.112 0.000 1.000 173 V CB 0.037 31.776 31.823 -0.140 0.000 1.015 173 V HN 0.856 nan 8.190 nan 0.000 0.478 174 L N 2.965 124.108 121.223 -0.134 0.000 2.179 174 L HA 0.234 4.568 4.340 -0.009 0.000 0.208 174 L C 1.000 177.768 176.870 -0.169 0.000 1.096 174 L CA 1.145 55.915 54.840 -0.118 0.000 0.779 174 L CB 0.043 42.046 42.059 -0.093 0.000 0.922 174 L HN 0.633 nan 8.230 nan 0.000 0.443 175 E N -0.617 119.427 120.200 -0.261 0.000 2.380 175 E HA 0.311 4.656 4.350 -0.009 0.000 0.281 175 E C -1.353 174.841 176.600 -0.676 0.000 0.999 175 E CA -0.524 55.592 56.400 -0.473 0.000 0.800 175 E CB 2.487 31.808 29.700 -0.633 0.000 1.228 175 E HN -0.019 nan 8.360 nan 0.000 0.436 176 K N 1.704 121.709 120.400 -0.658 0.000 2.156 176 K HA 0.595 4.909 4.320 -0.009 0.000 0.254 176 K C -1.063 175.076 176.600 -0.768 0.000 0.950 176 K CA -0.508 55.460 56.287 -0.532 0.000 0.849 176 K CB 1.134 33.495 32.500 -0.232 0.000 1.100 176 K HN 0.205 nan 8.250 nan 0.000 0.434 177 F N -0.053 119.686 119.950 -0.351 0.000 2.556 177 F HA 0.301 4.823 4.527 -0.008 0.000 0.314 177 F C -0.031 175.642 175.800 -0.212 0.000 1.106 177 F CA -0.936 56.847 58.000 -0.362 0.000 0.911 177 F CB 2.229 40.783 39.000 -0.743 0.000 1.190 177 F HN 0.268 nan 8.300 nan 0.000 0.448 178 S N 3.262 119.027 115.700 0.109 0.000 2.442 178 S HA 0.521 4.985 4.470 -0.009 0.000 0.297 178 S C -0.321 174.364 174.600 0.142 0.000 1.131 178 S CA -0.734 57.528 58.200 0.102 0.000 1.092 178 S CB 0.750 63.993 63.200 0.072 0.000 0.998 178 S HN 0.428 nan 8.310 nan 0.000 0.478 179 L N 3.532 124.848 121.223 0.155 0.000 2.477 179 L HA 0.282 4.616 4.340 -0.009 0.000 0.272 179 L C 1.296 178.232 176.870 0.109 0.000 1.157 179 L CA 0.191 55.130 54.840 0.164 0.000 0.889 179 L CB 0.121 42.272 42.059 0.154 0.000 1.158 179 L HN 0.681 nan 8.230 nan 0.000 0.473 180 R N 1.701 122.266 120.500 0.108 0.000 2.539 180 R HA 0.199 4.533 4.340 -0.009 0.000 0.342 180 R C 0.532 176.876 176.300 0.074 0.000 0.941 180 R CA -0.052 56.096 56.100 0.080 0.000 1.146 180 R CB 0.767 31.114 30.300 0.078 0.000 1.541 180 R HN 0.744 nan 8.270 nan 0.000 0.525 181 G N 0.351 109.205 108.800 0.090 0.000 2.554 181 G HA2 -0.026 3.928 3.960 -0.009 0.000 0.238 181 G HA3 -0.026 3.928 3.960 -0.009 0.000 0.238 181 G C 0.295 175.239 174.900 0.074 0.000 1.259 181 G CA -0.325 44.827 45.100 0.086 0.000 0.843 181 G HN 0.191 nan 8.290 nan 0.000 0.582 182 E N -0.338 119.904 120.200 0.070 0.000 2.122 182 E HA -0.063 4.281 4.350 -0.009 0.000 0.190 182 E C 1.348 177.969 176.600 0.034 0.000 0.977 182 E CA 0.156 56.582 56.400 0.044 0.000 0.820 182 E CB -0.438 29.284 29.700 0.037 0.000 0.770 182 E HN 0.685 nan 8.360 nan 0.000 0.462 183 H N 0.000 119.070 119.070 0.000 0.000 2.539 183 H HA 0.000 4.550 4.556 -0.009 0.000 0.296 183 H CA 0.000 56.042 56.048 -0.010 0.000 1.023 183 H CB 0.000 29.750 29.762 -0.021 0.000 1.292 183 H HN 0.000 nan 8.280 nan 0.000 0.496