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 1kon_1_A DATA FIRST_RESID 3 DATA SEQUENCE GHSKWANTRH RKAAQDAKRG KIFTKIIREL VTAAKLXXXX XDANPRLRAA DATA SEQUENCE VDKALSNNMT RDTLNRAIAR GXXXXXXANM ETIIYEGYGP GGTAIMIECL DATA SEQUENCE SDNRNRTVAE VRHAFSKCGG NLGTDGSVAY LFSKKGVISF EKGDEDTIME DATA SEQUENCE AALEAGAEDV VTYDDGAIDV YTAWEEMGKV RDALEAAGLK ADSAEVSMIP DATA SEQUENCE STKADMDAET APKLMRLIDM LEDCDDVQEV YHNGEISDEV AATL 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 3 G C 0.000 174.955 174.900 0.091 0.000 0.946 3 G CA 0.000 45.140 45.100 0.066 0.000 0.502 4 H N 1.330 120.391 119.070 -0.015 0.000 3.078 4 H HA 0.586 5.144 4.556 0.003 0.000 0.319 4 H C -0.264 175.060 175.328 -0.006 0.000 0.995 4 H CA 0.271 56.301 56.048 -0.030 0.000 1.417 4 H CB 1.562 31.336 29.762 0.019 0.000 1.598 4 H HN 0.297 nan 8.280 nan 0.000 0.515 5 S N 3.809 119.219 115.700 -0.484 0.000 2.745 5 S HA 0.272 4.744 4.470 0.003 0.000 0.292 5 S C 1.199 175.326 174.600 -0.788 0.000 1.133 5 S CA -0.949 56.959 58.200 -0.487 0.000 0.998 5 S CB 2.657 65.483 63.200 -0.623 0.000 1.087 5 S HN 0.589 nan 8.310 nan 0.000 0.551 6 K N 0.354 120.343 120.400 -0.684 0.000 2.076 6 K HA -0.002 4.320 4.320 0.003 0.000 0.204 6 K C 1.952 178.271 176.600 -0.467 0.000 1.051 6 K CA 1.229 57.050 56.287 -0.776 0.000 0.949 6 K CB -0.317 31.736 32.500 -0.746 0.000 0.726 6 K HN 0.949 nan 8.250 nan 0.000 0.443 7 W N 0.474 121.632 121.300 -0.237 0.000 2.538 7 W HA 0.002 4.664 4.660 0.003 0.000 0.254 7 W C 1.253 177.679 176.519 -0.154 0.000 1.249 7 W CA 0.643 57.889 57.345 -0.166 0.000 1.253 7 W CB -0.672 28.727 29.460 -0.102 0.000 1.130 7 W HN -0.047 nan 8.180 nan 0.000 0.618 8 A N 1.830 124.139 122.820 -0.852 0.000 2.014 8 A HA -0.143 4.179 4.320 0.003 0.000 0.218 8 A C 1.254 178.677 177.584 -0.269 0.000 1.163 8 A CA 1.424 53.056 52.037 -0.676 0.000 0.652 8 A CB -0.806 17.665 19.000 -0.883 0.000 0.808 8 A HN 0.343 nan 8.150 nan 0.000 0.449 9 N N -1.056 117.462 118.700 -0.305 0.000 2.275 9 N HA 0.132 4.874 4.740 0.003 0.000 0.236 9 N C 0.484 175.882 175.510 -0.188 0.000 1.154 9 N CA 0.794 53.752 53.050 -0.153 0.000 0.866 9 N CB 0.878 39.331 38.487 -0.056 0.000 1.093 9 N HN 0.504 nan 8.380 nan 0.000 0.515 10 T N -4.852 109.545 114.554 -0.262 0.000 3.259 10 T HA 0.196 4.548 4.350 0.003 0.000 0.287 10 T C 1.419 176.018 174.700 -0.169 0.000 0.874 10 T CA -0.354 61.641 62.100 -0.176 0.000 0.878 10 T CB 0.277 69.089 68.868 -0.093 0.000 1.223 10 T HN -0.085 nan 8.240 nan 0.000 0.630 11 R N 2.258 122.641 120.500 -0.194 0.000 2.092 11 R HA -0.015 4.327 4.340 0.003 0.000 0.226 11 R C 1.071 177.338 176.300 -0.054 0.000 1.140 11 R CA 1.533 57.631 56.100 -0.004 0.000 0.910 11 R CB -0.670 29.799 30.300 0.281 0.000 0.822 11 R HN 0.681 nan 8.270 nan 0.000 0.433 12 H N -0.087 119.041 119.070 0.097 0.000 2.822 12 H HA 0.036 4.594 4.556 0.003 0.000 0.373 12 H C 0.635 175.994 175.328 0.051 0.000 1.223 12 H CA 0.790 56.876 56.048 0.063 0.000 1.436 12 H CB 0.345 30.139 29.762 0.054 0.000 1.439 12 H HN 0.487 nan 8.280 nan 0.000 0.618 13 R N 0.333 120.905 120.500 0.120 0.000 2.248 13 R HA -0.327 4.015 4.340 0.003 0.000 0.154 13 R C 1.638 177.954 176.300 0.027 0.000 0.881 13 R CA 2.566 58.700 56.100 0.058 0.000 1.877 13 R CB -1.861 28.471 30.300 0.054 0.000 0.832 13 R HN 0.749 nan 8.270 nan 0.000 0.665 14 K N -0.008 120.396 120.400 0.007 0.000 2.486 14 K HA 0.401 4.723 4.320 0.003 0.000 0.194 14 K C 1.669 178.277 176.600 0.013 0.000 1.033 14 K CA 1.444 57.733 56.287 0.003 0.000 1.004 14 K CB -0.089 32.404 32.500 -0.012 0.000 0.798 14 K HN 0.627 nan 8.250 nan 0.000 0.495 15 A N -0.799 122.037 122.820 0.026 0.000 2.348 15 A HA 0.669 4.991 4.320 0.003 0.000 0.224 15 A C 2.177 179.778 177.584 0.028 0.000 1.227 15 A CA 0.939 52.993 52.037 0.029 0.000 0.885 15 A CB 0.176 19.202 19.000 0.044 0.000 0.933 15 A HN 0.642 nan 8.150 nan 0.000 0.506 16 A N -0.944 121.894 122.820 0.030 0.000 2.013 16 A HA 0.123 4.445 4.320 0.003 0.000 0.204 16 A C 1.811 179.406 177.584 0.018 0.000 1.262 16 A CA 0.526 52.578 52.037 0.025 0.000 0.800 16 A CB -0.153 18.864 19.000 0.029 0.000 0.909 16 A HN 0.386 nan 8.150 nan 0.000 0.472 17 Q N 0.274 120.084 119.800 0.017 0.000 2.369 17 Q HA -0.101 4.241 4.340 0.003 0.000 0.206 17 Q C -0.102 175.910 176.000 0.020 0.000 0.963 17 Q CA 0.975 56.788 55.803 0.016 0.000 0.894 17 Q CB -0.085 28.661 28.738 0.013 0.000 0.965 17 Q HN 0.486 nan 8.270 nan 0.000 0.475 18 D N -0.509 119.901 120.400 0.018 0.000 2.538 18 D HA 0.172 4.814 4.640 0.003 0.000 0.234 18 D C 0.497 176.805 176.300 0.014 0.000 1.191 18 D CA 0.074 54.084 54.000 0.018 0.000 0.828 18 D CB 0.641 41.449 40.800 0.013 0.000 0.981 18 D HN 0.201 nan 8.370 nan 0.000 0.490 19 A N -0.252 122.577 122.820 0.014 0.000 2.425 19 A HA 0.130 4.452 4.320 0.003 0.000 0.201 19 A C 1.104 178.694 177.584 0.010 0.000 1.431 19 A CA -0.201 51.842 52.037 0.010 0.000 1.066 19 A CB 0.581 19.586 19.000 0.009 0.000 1.318 19 A HN -0.018 nan 8.150 nan 0.000 0.534 20 K N 0.230 120.639 120.400 0.015 0.000 3.010 20 K HA 0.257 4.579 4.320 0.003 0.000 0.211 20 K C 1.040 177.660 176.600 0.032 0.000 1.146 20 K CA -0.317 55.981 56.287 0.018 0.000 1.070 20 K CB 0.563 33.073 32.500 0.016 0.000 0.908 20 K HN 0.344 nan 8.250 nan 0.000 0.463 21 R N 0.676 121.197 120.500 0.034 0.000 2.152 21 R HA -0.117 4.225 4.340 0.003 0.000 0.232 21 R C 1.821 178.173 176.300 0.086 0.000 1.117 21 R CA 1.772 57.910 56.100 0.064 0.000 0.981 21 R CB -0.142 30.190 30.300 0.053 0.000 0.870 21 R HN 0.438 nan 8.270 nan 0.000 0.451 22 G N 0.774 109.594 108.800 0.033 0.000 2.421 22 G HA2 -0.249 3.713 3.960 0.003 0.000 0.216 22 G HA3 -0.249 3.713 3.960 0.003 0.000 0.216 22 G C 1.177 176.126 174.900 0.082 0.000 1.171 22 G CA 0.707 45.821 45.100 0.023 0.000 0.775 22 G HN 0.296 nan 8.290 nan 0.000 0.543 23 K N -0.123 120.313 120.400 0.059 0.000 2.057 23 K HA 0.053 4.375 4.320 0.003 0.000 0.207 23 K C 2.451 179.097 176.600 0.078 0.000 1.049 23 K CA 0.900 57.223 56.287 0.059 0.000 0.931 23 K CB -0.219 32.302 32.500 0.034 0.000 0.714 23 K HN 0.332 nan 8.250 nan 0.000 0.440 24 I N 0.039 120.660 120.570 0.085 0.000 2.252 24 I HA -0.248 3.924 4.170 0.003 0.000 0.245 24 I C 2.184 178.367 176.117 0.111 0.000 1.102 24 I CA 1.036 62.383 61.300 0.077 0.000 1.385 24 I CB -0.222 37.817 38.000 0.065 0.000 1.064 24 I HN 0.063 nan 8.210 nan 0.000 0.414 25 F N 2.073 122.022 119.950 -0.001 0.000 2.075 25 F HA -0.293 4.235 4.527 0.003 0.000 0.297 25 F C 2.876 178.678 175.800 0.002 0.000 1.113 25 F CA 2.297 60.298 58.000 0.001 0.000 1.218 25 F CB -0.332 38.668 39.000 0.000 0.000 0.984 25 F HN 0.110 nan 8.300 nan 0.000 0.472 26 T N -2.354 112.378 114.554 0.297 0.000 3.007 26 T HA -0.110 4.242 4.350 0.003 0.000 0.270 26 T C 1.767 176.513 174.700 0.077 0.000 1.107 26 T CA 1.071 63.280 62.100 0.181 0.000 1.118 26 T CB -0.405 68.549 68.868 0.144 0.000 0.889 26 T HN 0.290 nan 8.240 nan 0.000 0.506 27 K N 0.551 120.983 120.400 0.053 0.000 2.116 27 K HA 0.240 4.562 4.320 0.003 0.000 0.203 27 K C 2.173 178.771 176.600 -0.004 0.000 1.052 27 K CA 0.808 57.108 56.287 0.023 0.000 0.952 27 K CB -0.191 32.320 32.500 0.018 0.000 0.729 27 K HN 0.362 nan 8.250 nan 0.000 0.446 28 I N 1.300 121.849 120.570 -0.035 0.000 2.202 28 I HA -0.274 3.898 4.170 0.003 0.000 0.242 28 I C 2.093 178.161 176.117 -0.083 0.000 1.091 28 I CA 0.827 62.080 61.300 -0.079 0.000 1.368 28 I CB -0.244 37.662 38.000 -0.156 0.000 1.058 28 I HN 0.085 nan 8.210 nan 0.000 0.410 29 I N 1.075 121.591 120.570 -0.090 0.000 2.151 29 I HA -0.313 3.859 4.170 0.003 0.000 0.243 29 I C 2.645 178.753 176.117 -0.015 0.000 1.080 29 I CA 1.799 63.067 61.300 -0.053 0.000 1.339 29 I CB -1.322 36.688 38.000 0.017 0.000 1.039 29 I HN 0.309 nan 8.210 nan 0.000 0.409 30 R N 0.230 120.732 120.500 0.003 0.000 2.120 30 R HA -0.198 4.144 4.340 0.003 0.000 0.234 30 R C 2.046 178.348 176.300 0.003 0.000 1.123 30 R CA 1.195 57.300 56.100 0.009 0.000 0.975 30 R CB -0.283 30.027 30.300 0.017 0.000 0.866 30 R HN 0.297 nan 8.270 nan 0.000 0.446 31 E N 1.074 121.271 120.200 -0.004 0.000 2.285 31 E HA -0.036 4.316 4.350 0.003 0.000 0.194 31 E C 1.671 178.268 176.600 -0.004 0.000 0.997 31 E CA 0.693 57.093 56.400 -0.001 0.000 0.845 31 E CB 0.046 29.745 29.700 -0.001 0.000 0.782 31 E HN 0.259 nan 8.360 nan 0.000 0.491 32 L N -0.404 120.809 121.223 -0.016 0.000 2.102 32 L HA -0.051 4.291 4.340 0.003 0.000 0.202 32 L C 2.483 179.349 176.870 -0.007 0.000 1.076 32 L CA 1.032 55.862 54.840 -0.018 0.000 0.761 32 L CB -0.611 41.425 42.059 -0.038 0.000 0.921 32 L HN 0.152 nan 8.230 nan 0.000 0.444 33 V N -3.809 116.103 119.914 -0.004 0.000 2.343 33 V HA -0.228 3.894 4.120 0.003 0.000 0.247 33 V C 2.249 178.347 176.094 0.006 0.000 1.051 33 V CA 2.311 64.613 62.300 0.003 0.000 1.036 33 V CB -1.322 30.505 31.823 0.008 0.000 0.654 33 V HN 0.382 nan 8.190 nan 0.000 0.451 34 T N 0.895 115.453 114.554 0.006 0.000 2.821 34 T HA 0.073 4.425 4.350 0.003 0.000 0.267 34 T C 2.075 176.780 174.700 0.009 0.000 1.046 34 T CA 1.758 63.863 62.100 0.008 0.000 1.139 34 T CB -0.440 68.434 68.868 0.009 0.000 0.871 34 T HN 0.760 nan 8.240 nan 0.000 0.454 35 A N 0.891 123.716 122.820 0.010 0.000 2.016 35 A HA 0.413 4.735 4.320 0.003 0.000 0.217 35 A C 2.471 180.062 177.584 0.011 0.000 1.162 35 A CA 1.322 53.367 52.037 0.013 0.000 0.662 35 A CB -0.614 18.396 19.000 0.016 0.000 0.812 35 A HN 0.474 nan 8.150 nan 0.000 0.450 36 A N -0.427 122.397 122.820 0.007 0.000 1.975 36 A HA 0.244 4.566 4.320 0.003 0.000 0.215 36 A C 2.276 179.864 177.584 0.007 0.000 1.170 36 A CA 1.846 53.887 52.037 0.006 0.000 0.656 36 A CB -0.574 18.428 19.000 0.004 0.000 0.821 36 A HN 0.570 nan 8.150 nan 0.000 0.449 37 K N -0.517 119.888 120.400 0.008 0.000 2.217 37 K HA 0.454 4.776 4.320 0.003 0.000 0.202 37 K C 1.349 177.954 176.600 0.008 0.000 1.051 37 K CA 1.132 57.423 56.287 0.008 0.000 0.952 37 K CB -2.134 30.371 32.500 0.008 0.000 0.736 37 K HN 1.174 nan 8.250 nan 0.000 0.453 45 A N 0.428 123.256 122.820 0.014 0.000 2.462 45 A HA 0.711 5.033 4.320 0.003 0.000 0.243 45 A C 1.598 179.193 177.584 0.019 0.000 1.076 45 A CA 0.914 52.962 52.037 0.018 0.000 0.773 45 A CB -0.164 18.850 19.000 0.023 0.000 1.010 45 A HN 1.462 nan 8.150 nan 0.000 0.493 46 N N 3.176 121.887 118.700 0.019 0.000 2.178 46 N HA 0.052 4.794 4.740 0.003 0.000 0.189 46 N C -1.007 174.516 175.510 0.022 0.000 1.048 46 N CA 1.117 54.176 53.050 0.015 0.000 0.855 46 N CB -1.264 37.228 38.487 0.008 0.000 1.028 46 N HN 0.655 nan 8.380 nan 0.000 0.441 47 P HA 0.198 nan 4.420 nan 0.000 0.262 47 P C 0.094 177.445 177.300 0.084 0.000 1.647 47 P CA 1.079 64.205 63.100 0.043 0.000 0.865 47 P CB -0.312 31.411 31.700 0.039 0.000 1.834 48 R N -0.691 119.848 120.500 0.065 0.000 2.435 48 R HA 0.246 4.588 4.340 0.003 0.000 0.276 48 R C 1.403 177.731 176.300 0.046 0.000 0.866 48 R CA -0.009 56.133 56.100 0.070 0.000 1.085 48 R CB -0.778 29.557 30.300 0.058 0.000 1.751 48 R HN 0.219 nan 8.270 nan 0.000 0.463 49 L N -0.181 121.062 121.223 0.033 0.000 2.286 49 L HA 0.175 4.517 4.340 0.003 0.000 0.203 49 L C 3.303 180.183 176.870 0.017 0.000 1.068 49 L CA 1.200 56.051 54.840 0.018 0.000 0.811 49 L CB -0.153 41.913 42.059 0.011 0.000 0.989 49 L HN 0.531 nan 8.230 nan 0.000 0.467 50 R N 0.750 121.261 120.500 0.019 0.000 2.115 50 R HA -0.237 4.105 4.340 0.003 0.000 0.239 50 R C 2.291 178.604 176.300 0.022 0.000 1.133 50 R CA 2.219 58.327 56.100 0.013 0.000 0.935 50 R CB -1.927 28.377 30.300 0.006 0.000 0.853 50 R HN 0.483 nan 8.270 nan 0.000 0.433 51 A N 0.614 123.463 122.820 0.048 0.000 1.884 51 A HA 0.069 4.391 4.320 0.003 0.000 0.219 51 A C 2.883 180.491 177.584 0.040 0.000 1.197 51 A CA 3.062 55.139 52.037 0.066 0.000 0.637 51 A CB -1.225 17.840 19.000 0.109 0.000 0.827 51 A HN 1.359 nan 8.150 nan 0.000 0.450 52 A N -0.827 122.010 122.820 0.028 0.000 1.873 52 A HA -0.090 4.232 4.320 0.003 0.000 0.218 52 A C 2.271 179.846 177.584 -0.015 0.000 1.193 52 A CA 2.148 54.188 52.037 0.004 0.000 0.629 52 A CB -1.222 17.778 19.000 -0.001 0.000 0.826 52 A HN 0.537 nan 8.150 nan 0.000 0.447 53 V N 1.182 121.088 119.914 -0.013 0.000 2.282 53 V HA -0.309 3.813 4.120 0.003 0.000 0.249 53 V C 2.178 178.257 176.094 -0.024 0.000 1.057 53 V CA 2.404 64.690 62.300 -0.024 0.000 1.032 53 V CB -0.898 30.915 31.823 -0.017 0.000 0.645 53 V HN 0.623 nan 8.190 nan 0.000 0.447 54 D N -0.263 120.131 120.400 -0.010 0.000 2.144 54 D HA -0.211 4.431 4.640 0.003 0.000 0.199 54 D C 2.095 178.388 176.300 -0.011 0.000 0.984 54 D CA 1.345 55.340 54.000 -0.009 0.000 0.834 54 D CB -0.161 40.641 40.800 0.005 0.000 0.955 54 D HN 0.452 nan 8.370 nan 0.000 0.465 55 K N 1.077 121.472 120.400 -0.007 0.000 2.057 55 K HA -0.068 4.254 4.320 0.003 0.000 0.206 55 K C 2.157 178.733 176.600 -0.040 0.000 1.050 55 K CA 1.041 57.322 56.287 -0.011 0.000 0.935 55 K CB 0.015 32.514 32.500 -0.001 0.000 0.715 55 K HN 0.002 nan 8.250 nan 0.000 0.439 56 A N 1.257 124.040 122.820 -0.062 0.000 1.877 56 A HA -0.163 4.159 4.320 0.003 0.000 0.216 56 A C 1.994 179.531 177.584 -0.078 0.000 1.186 56 A CA 1.181 53.155 52.037 -0.104 0.000 0.620 56 A CB -0.597 18.330 19.000 -0.121 0.000 0.822 56 A HN 0.264 nan 8.150 nan 0.000 0.443 57 L N 0.425 121.617 121.223 -0.052 0.000 1.989 57 L HA -0.128 4.214 4.340 0.003 0.000 0.211 57 L C 2.742 179.594 176.870 -0.030 0.000 1.071 57 L CA 2.433 57.251 54.840 -0.037 0.000 0.749 57 L CB -1.213 40.828 42.059 -0.030 0.000 0.890 57 L HN 0.389 nan 8.230 nan 0.000 0.431 58 S N -0.296 115.387 115.700 -0.028 0.000 2.465 58 S HA -0.129 4.343 4.470 0.003 0.000 0.241 58 S C 1.467 176.057 174.600 -0.018 0.000 1.000 58 S CA 0.891 59.077 58.200 -0.024 0.000 0.964 58 S CB -0.360 62.828 63.200 -0.019 0.000 0.763 58 S HN 0.473 nan 8.310 nan 0.000 0.512 59 N N 1.115 119.803 118.700 -0.021 0.000 2.230 59 N HA 0.133 4.875 4.740 0.003 0.000 0.202 59 N C -0.360 175.156 175.510 0.010 0.000 1.119 59 N CA 0.002 53.047 53.050 -0.008 0.000 0.851 59 N CB 0.189 38.664 38.487 -0.021 0.000 0.990 59 N HN 0.202 nan 8.380 nan 0.000 0.497 60 N N 0.207 118.909 118.700 0.002 0.000 2.882 60 N HA -0.163 4.579 4.740 0.003 0.000 0.249 60 N C -0.559 174.977 175.510 0.042 0.000 1.079 60 N CA 0.509 53.574 53.050 0.024 0.000 0.800 60 N CB -1.470 37.043 38.487 0.042 0.000 1.124 60 N HN 0.313 nan 8.380 nan 0.000 0.557 61 M N 1.441 121.033 119.600 -0.014 0.000 2.143 61 M HA 0.086 4.568 4.480 0.003 0.000 0.348 61 M C 0.969 177.263 176.300 -0.011 0.000 1.375 61 M CA 0.126 55.399 55.300 -0.045 0.000 1.124 61 M CB 0.805 33.243 32.600 -0.271 0.000 1.669 61 M HN 0.168 nan 8.290 nan 0.000 0.469 62 T N 0.953 115.535 114.554 0.047 0.000 2.906 62 T HA 0.103 4.455 4.350 0.003 0.000 0.320 62 T C 1.382 176.089 174.700 0.011 0.000 1.088 62 T CA -0.534 61.587 62.100 0.035 0.000 1.120 62 T CB 0.831 69.733 68.868 0.057 0.000 1.000 62 T HN 0.597 nan 8.240 nan 0.000 0.550 63 R N 1.611 122.115 120.500 0.006 0.000 2.073 63 R HA -0.107 4.235 4.340 0.003 0.000 0.234 63 R C 2.224 178.526 176.300 0.004 0.000 1.134 63 R CA 2.003 58.103 56.100 -0.001 0.000 0.952 63 R CB -0.850 29.449 30.300 -0.001 0.000 0.850 63 R HN 0.935 nan 8.270 nan 0.000 0.433 64 D N -0.929 119.480 120.400 0.014 0.000 2.178 64 D HA -0.115 4.527 4.640 0.003 0.000 0.201 64 D C 1.384 177.699 176.300 0.025 0.000 0.980 64 D CA 1.173 55.184 54.000 0.018 0.000 0.842 64 D CB -0.568 40.245 40.800 0.022 0.000 0.948 64 D HN 0.077 nan 8.370 nan 0.000 0.472 65 T N 1.556 116.132 114.554 0.037 0.000 2.737 65 T HA -0.035 4.317 4.350 0.003 0.000 0.265 65 T C 2.247 176.951 174.700 0.006 0.000 1.038 65 T CA 0.834 62.965 62.100 0.052 0.000 1.144 65 T CB -0.244 68.687 68.868 0.105 0.000 0.866 65 T HN 0.167 nan 8.240 nan 0.000 0.434 66 L N 1.137 122.345 121.223 -0.025 0.000 2.017 66 L HA -0.097 4.245 4.340 0.003 0.000 0.208 66 L C 2.601 179.459 176.870 -0.020 0.000 1.073 66 L CA 1.043 55.856 54.840 -0.044 0.000 0.745 66 L CB -0.795 41.232 42.059 -0.052 0.000 0.894 66 L HN 0.193 nan 8.230 nan 0.000 0.432 67 N N 0.680 119.375 118.700 -0.009 0.000 2.149 67 N HA -0.166 4.576 4.740 0.003 0.000 0.188 67 N C 1.960 177.472 175.510 0.003 0.000 1.019 67 N CA 1.308 54.356 53.050 -0.003 0.000 0.857 67 N CB -0.231 38.257 38.487 0.001 0.000 0.997 67 N HN 0.381 nan 8.380 nan 0.000 0.426 68 R N 0.531 121.037 120.500 0.009 0.000 2.148 68 R HA 0.096 4.438 4.340 0.003 0.000 0.223 68 R C 2.151 178.459 176.300 0.014 0.000 1.088 68 R CA 0.929 57.038 56.100 0.015 0.000 0.985 68 R CB -0.120 30.195 30.300 0.025 0.000 0.880 68 R HN 0.173 nan 8.270 nan 0.000 0.451 69 A N 1.417 124.242 122.820 0.007 0.000 1.854 69 A HA -0.092 4.230 4.320 0.003 0.000 0.214 69 A C 2.120 179.704 177.584 0.001 0.000 1.192 69 A CA 0.996 53.035 52.037 0.003 0.000 0.611 69 A CB -0.388 18.602 19.000 -0.015 0.000 0.832 69 A HN 0.129 nan 8.150 nan 0.000 0.442 70 I N 0.234 120.801 120.570 -0.004 0.000 2.226 70 I HA -0.230 3.942 4.170 0.003 0.000 0.245 70 I C 2.333 178.452 176.117 0.002 0.000 1.100 70 I CA 0.949 62.248 61.300 -0.002 0.000 1.374 70 I CB -0.295 37.703 38.000 -0.004 0.000 1.057 70 I HN 0.308 nan 8.210 nan 0.000 0.413 71 A N 1.121 123.943 122.820 0.004 0.000 2.081 71 A HA 0.087 4.409 4.320 0.003 0.000 0.213 71 A C 1.698 179.286 177.584 0.008 0.000 1.374 71 A CA 1.006 53.046 52.037 0.006 0.000 1.203 71 A CB -1.242 17.762 19.000 0.007 0.000 0.786 71 A HN 0.487 nan 8.150 nan 0.000 0.535 72 R N -0.200 120.304 120.500 0.007 0.000 2.700 72 R HA 0.517 4.859 4.340 0.003 0.000 0.399 72 R C 0.576 176.881 176.300 0.008 0.000 1.115 72 R CA 0.388 56.493 56.100 0.009 0.000 1.058 72 R CB -0.599 29.708 30.300 0.010 0.000 1.389 72 R HN 0.743 nan 8.270 nan 0.000 0.582 81 N N 1.648 120.354 118.700 0.009 0.000 2.466 81 N HA 0.214 4.956 4.740 0.003 0.000 0.263 81 N C -0.264 175.252 175.510 0.010 0.000 1.178 81 N CA 0.257 53.312 53.050 0.008 0.000 0.983 81 N CB 0.485 38.976 38.487 0.007 0.000 1.331 81 N HN 0.587 nan 8.380 nan 0.000 0.500 82 M N 1.787 121.393 119.600 0.010 0.000 2.300 82 M HA 0.181 4.663 4.480 0.003 0.000 0.348 82 M C 0.344 176.649 176.300 0.008 0.000 1.151 82 M CA -0.564 54.743 55.300 0.011 0.000 1.046 82 M CB 1.732 34.340 32.600 0.014 0.000 1.647 82 M HN 0.478 nan 8.290 nan 0.000 0.451 83 E N 1.866 122.070 120.200 0.007 0.000 2.263 83 E HA 0.547 4.899 4.350 0.003 0.000 0.264 83 E C -1.307 175.289 176.600 -0.007 0.000 0.923 83 E CA -0.841 55.558 56.400 -0.001 0.000 0.802 83 E CB 1.552 31.249 29.700 -0.005 0.000 1.228 83 E HN 0.416 nan 8.360 nan 0.000 0.417 84 T N 2.012 116.554 114.554 -0.019 0.000 2.845 84 T HA 0.543 4.895 4.350 0.003 0.000 0.288 84 T C 0.053 174.710 174.700 -0.071 0.000 0.980 84 T CA -0.328 61.753 62.100 -0.033 0.000 1.071 84 T CB 0.182 69.032 68.868 -0.031 0.000 0.941 84 T HN 0.335 nan 8.240 nan 0.000 0.487 85 I N 2.769 123.277 120.570 -0.104 0.000 2.644 85 I HA 0.477 4.649 4.170 0.003 0.000 0.291 85 I C -0.882 175.028 176.117 -0.344 0.000 1.180 85 I CA -0.874 60.283 61.300 -0.238 0.000 1.040 85 I CB 2.236 40.078 38.000 -0.263 0.000 1.255 85 I HN 0.512 nan 8.210 nan 0.000 0.422 86 I N 5.024 125.339 120.570 -0.426 0.000 2.562 86 I HA 0.529 4.701 4.170 0.003 0.000 0.301 86 I C -1.336 174.448 176.117 -0.556 0.000 1.003 86 I CA -0.395 60.694 61.300 -0.352 0.000 1.127 86 I CB 1.702 39.589 38.000 -0.189 0.000 1.304 86 I HN 0.450 nan 8.210 nan 0.000 0.446 87 Y N 3.884 124.153 120.300 -0.051 0.000 2.605 87 Y HA 0.594 5.146 4.550 0.003 0.000 0.343 87 Y C -0.673 175.167 175.900 -0.100 0.000 1.036 87 Y CA -0.748 57.308 58.100 -0.074 0.000 1.065 87 Y CB 1.894 40.315 38.460 -0.065 0.000 1.288 87 Y HN 0.415 nan 8.280 nan 0.000 0.481 88 E N -0.107 120.109 120.200 0.027 0.000 2.383 88 E HA 0.731 5.082 4.350 0.003 0.000 0.275 88 E C -0.745 175.713 176.600 -0.237 0.000 0.918 88 E CA -0.942 55.395 56.400 -0.105 0.000 0.764 88 E CB 2.970 32.588 29.700 -0.135 0.000 1.252 88 E HN 0.813 nan 8.360 nan 0.000 0.449 89 G N 0.494 109.107 108.800 -0.312 0.000 2.570 89 G HA2 0.504 4.466 3.960 0.003 0.000 0.310 89 G HA3 0.504 4.466 3.960 0.003 0.000 0.310 89 G C -2.067 172.539 174.900 -0.490 0.000 1.266 89 G CA -0.591 44.235 45.100 -0.457 0.000 0.825 89 G HN 0.319 nan 8.290 nan 0.000 0.483 90 Y N -1.133 119.341 120.300 0.289 0.000 2.553 90 Y HA 0.802 5.354 4.550 0.003 0.000 0.347 90 Y C 0.640 176.707 175.900 0.279 0.000 1.019 90 Y CA -0.346 57.898 58.100 0.241 0.000 1.032 90 Y CB 2.249 40.795 38.460 0.144 0.000 1.284 90 Y HN 0.972 nan 8.280 nan 0.000 0.466 91 G N -0.149 108.827 108.800 0.293 0.000 2.975 91 G HA2 0.592 4.554 3.960 0.003 0.000 0.291 91 G HA3 0.592 4.554 3.960 0.003 0.000 0.291 91 G C -3.240 171.712 174.900 0.087 0.000 1.334 91 G CA -2.355 42.824 45.100 0.133 0.000 0.843 91 G HN 0.268 nan 8.290 nan 0.000 0.548 92 P HA 0.099 nan 4.420 nan 0.000 0.258 92 P C 0.883 178.203 177.300 0.033 0.000 1.136 92 P CA 2.449 65.556 63.100 0.011 0.000 0.761 92 P CB 0.261 31.944 31.700 -0.028 0.000 0.724 93 G N 3.332 112.154 108.800 0.037 0.000 2.143 93 G HA2 -0.098 3.864 3.960 0.003 0.000 0.248 93 G HA3 -0.098 3.864 3.960 0.003 0.000 0.248 93 G C 0.707 175.647 174.900 0.065 0.000 0.991 93 G CA 0.295 45.421 45.100 0.043 0.000 0.689 93 G HN 1.027 nan 8.290 nan 0.000 0.522 94 G N -1.094 107.756 108.800 0.083 0.000 2.314 94 G HA2 0.083 4.045 3.960 0.003 0.000 0.292 94 G HA3 0.083 4.045 3.960 0.003 0.000 0.292 94 G C 0.380 175.376 174.900 0.161 0.000 1.059 94 G CA 1.297 46.467 45.100 0.117 0.000 0.982 94 G HN 2.034 nan 8.290 nan 0.000 0.505 95 T N -0.164 114.492 114.554 0.170 0.000 2.771 95 T HA 0.694 5.046 4.350 0.003 0.000 0.291 95 T C 0.927 175.768 174.700 0.235 0.000 0.954 95 T CA 0.662 62.874 62.100 0.186 0.000 1.045 95 T CB 0.711 69.673 68.868 0.157 0.000 0.917 95 T HN 1.638 nan 8.240 nan 0.000 0.484 96 A N 5.347 128.316 122.820 0.249 0.000 2.483 96 A HA 0.605 4.927 4.320 0.003 0.000 0.238 96 A C -0.076 177.668 177.584 0.267 0.000 1.070 96 A CA -0.059 52.126 52.037 0.246 0.000 0.770 96 A CB -0.177 19.002 19.000 0.299 0.000 1.008 96 A HN 0.906 nan 8.150 nan 0.000 0.497 97 I N 1.348 121.985 120.570 0.112 0.000 2.692 97 I HA 0.314 4.486 4.170 0.003 0.000 0.293 97 I C -0.507 175.551 176.117 -0.098 0.000 1.200 97 I CA -0.072 61.267 61.300 0.065 0.000 1.036 97 I CB 2.188 40.276 38.000 0.147 0.000 1.258 97 I HN 0.623 nan 8.210 nan 0.000 0.421 98 M N 6.108 125.587 119.600 -0.201 0.000 2.535 98 M HA 0.642 5.124 4.480 0.003 0.000 0.314 98 M C -1.253 175.033 176.300 -0.023 0.000 1.153 98 M CA -0.616 54.569 55.300 -0.192 0.000 0.924 98 M CB 2.751 35.105 32.600 -0.411 0.000 1.710 98 M HN 0.340 nan 8.290 nan 0.000 0.451 99 I N 1.612 122.204 120.570 0.036 0.000 2.478 99 I HA 0.303 4.475 4.170 0.003 0.000 0.287 99 I C -0.796 175.365 176.117 0.073 0.000 1.042 99 I CA -0.497 60.851 61.300 0.080 0.000 1.067 99 I CB 2.106 40.219 38.000 0.188 0.000 1.233 99 I HN 0.621 nan 8.210 nan 0.000 0.431 100 E N 5.355 125.578 120.200 0.038 0.000 2.151 100 E HA 0.587 4.939 4.350 0.003 0.000 0.275 100 E C -1.225 175.397 176.600 0.036 0.000 0.936 100 E CA -0.654 55.761 56.400 0.024 0.000 0.777 100 E CB 2.060 31.784 29.700 0.039 0.000 1.108 100 E HN 0.518 nan 8.360 nan 0.000 0.401 101 C N 2.462 121.784 119.300 0.036 0.000 2.822 101 C HA 0.672 5.134 4.460 0.003 0.000 0.341 101 C C -0.500 174.508 174.990 0.029 0.000 1.301 101 C CA -0.760 58.294 59.018 0.059 0.000 1.706 101 C CB 0.927 28.753 27.740 0.143 0.000 2.178 101 C HN 0.666 nan 8.230 nan 0.000 0.481 102 L N 2.170 123.416 121.223 0.037 0.000 2.596 102 L HA 0.576 4.918 4.340 0.003 0.000 0.265 102 L C -0.625 176.264 176.870 0.033 0.000 0.962 102 L CA 0.426 55.281 54.840 0.025 0.000 0.891 102 L CB 1.539 43.609 42.059 0.019 0.000 1.248 102 L HN 1.076 nan 8.230 nan 0.000 0.410 103 S N 0.278 115.996 115.700 0.031 0.000 2.588 103 S HA 0.411 4.883 4.470 0.003 0.000 0.269 103 S C -0.610 174.006 174.600 0.027 0.000 1.157 103 S CA -0.604 57.616 58.200 0.034 0.000 0.824 103 S CB 1.813 65.042 63.200 0.049 0.000 1.126 103 S HN 0.609 nan 8.310 nan 0.000 0.464 104 D N -0.043 120.371 120.400 0.024 0.000 2.369 104 D HA 0.222 4.864 4.640 0.003 0.000 0.211 104 D C 0.042 176.354 176.300 0.021 0.000 1.077 104 D CA -0.026 53.986 54.000 0.019 0.000 0.842 104 D CB -0.114 40.696 40.800 0.016 0.000 0.947 104 D HN 0.389 nan 8.370 nan 0.000 0.509 105 N N 0.909 119.625 118.700 0.028 0.000 2.609 105 N HA 0.138 4.880 4.740 0.003 0.000 0.268 105 N C 0.316 175.852 175.510 0.044 0.000 1.106 105 N CA -0.335 52.732 53.050 0.029 0.000 0.823 105 N CB 1.226 39.725 38.487 0.021 0.000 1.263 105 N HN -0.025 nan 8.380 nan 0.000 0.533 106 R N 2.457 122.987 120.500 0.051 0.000 2.073 106 R HA -0.039 4.303 4.340 0.003 0.000 0.234 106 R C 0.842 177.191 176.300 0.082 0.000 1.134 106 R CA 1.445 57.595 56.100 0.082 0.000 0.952 106 R CB 0.173 30.514 30.300 0.069 0.000 0.850 106 R HN 0.447 nan 8.270 nan 0.000 0.433 107 N N 0.555 119.284 118.700 0.048 0.000 2.166 107 N HA -0.200 4.542 4.740 0.003 0.000 0.186 107 N C 1.784 177.301 175.510 0.012 0.000 1.019 107 N CA 1.066 54.134 53.050 0.029 0.000 0.856 107 N CB -0.377 38.122 38.487 0.019 0.000 0.993 107 N HN 0.308 nan 8.380 nan 0.000 0.426 108 R N 0.672 121.179 120.500 0.013 0.000 2.092 108 R HA -0.033 4.309 4.340 0.003 0.000 0.231 108 R C 1.584 177.882 176.300 -0.004 0.000 1.119 108 R CA 1.389 57.490 56.100 0.001 0.000 0.970 108 R CB -0.185 30.117 30.300 0.004 0.000 0.864 108 R HN 0.108 nan 8.270 nan 0.000 0.440 109 T N 0.396 114.962 114.554 0.019 0.000 2.708 109 T HA -0.115 4.237 4.350 0.003 0.000 0.266 109 T C 1.715 176.366 174.700 -0.081 0.000 1.037 109 T CA 1.359 63.471 62.100 0.021 0.000 1.146 109 T CB -0.235 68.701 68.868 0.114 0.000 0.865 109 T HN 0.092 nan 8.240 nan 0.000 0.435 110 V N 1.176 121.026 119.914 -0.106 0.000 2.626 110 V HA -0.034 4.088 4.120 0.003 0.000 0.252 110 V C 2.545 178.519 176.094 -0.201 0.000 1.067 110 V CA 1.597 63.704 62.300 -0.321 0.000 1.081 110 V CB -0.846 30.873 31.823 -0.174 0.000 0.686 110 V HN 0.511 nan 8.190 nan 0.000 0.468 111 A N -0.321 122.446 122.820 -0.088 0.000 1.873 111 A HA -0.186 4.136 4.320 0.003 0.000 0.215 111 A C 2.050 179.630 177.584 -0.006 0.000 1.186 111 A CA 1.669 53.683 52.037 -0.040 0.000 0.616 111 A CB -0.504 18.482 19.000 -0.023 0.000 0.823 111 A HN 0.650 nan 8.150 nan 0.000 0.442 112 E N -0.172 120.018 120.200 -0.017 0.000 2.110 112 E HA -0.128 4.224 4.350 0.003 0.000 0.193 112 E C 1.972 178.605 176.600 0.055 0.000 0.988 112 E CA 1.347 57.760 56.400 0.020 0.000 0.804 112 E CB -0.328 29.372 29.700 -0.001 0.000 0.745 112 E HN 0.417 nan 8.360 nan 0.000 0.458 113 V N 1.223 121.122 119.914 -0.025 0.000 2.379 113 V HA -0.198 3.924 4.120 0.003 0.000 0.245 113 V C 2.282 178.441 176.094 0.109 0.000 1.044 113 V CA 1.542 63.847 62.300 0.009 0.000 1.036 113 V CB -0.417 31.278 31.823 -0.213 0.000 0.664 113 V HN 0.158 nan 8.190 nan 0.000 0.453 114 R N -0.672 119.814 120.500 -0.023 0.000 2.096 114 R HA -0.208 4.134 4.340 0.003 0.000 0.235 114 R C 2.323 178.699 176.300 0.125 0.000 1.127 114 R CA 1.851 57.950 56.100 -0.002 0.000 0.968 114 R CB -0.474 29.791 30.300 -0.057 0.000 0.861 114 R HN 0.640 nan 8.270 nan 0.000 0.440 115 H N 0.498 119.593 119.070 0.041 0.000 2.387 115 H HA -0.010 4.548 4.556 0.003 0.000 0.299 115 H C 1.848 177.216 175.328 0.067 0.000 1.090 115 H CA 1.597 57.671 56.048 0.043 0.000 1.332 115 H CB -0.016 29.755 29.762 0.015 0.000 1.386 115 H HN 0.249 nan 8.280 nan 0.000 0.516 116 A N 0.057 122.943 122.820 0.110 0.000 1.865 116 A HA -0.148 4.174 4.320 0.003 0.000 0.217 116 A C 2.149 179.698 177.584 -0.058 0.000 1.191 116 A CA 1.649 53.685 52.037 -0.002 0.000 0.623 116 A CB -1.172 17.824 19.000 -0.007 0.000 0.826 116 A HN 0.450 nan 8.150 nan 0.000 0.444 117 F N 0.847 120.752 119.950 -0.074 0.000 2.134 117 F HA -0.163 4.366 4.527 0.004 0.000 0.299 117 F C 2.886 178.640 175.800 -0.076 0.000 1.097 117 F CA 1.575 59.541 58.000 -0.055 0.000 1.264 117 F CB -0.764 38.219 39.000 -0.028 0.000 1.001 117 F HN 0.133 nan 8.300 nan 0.000 0.479 118 S N -0.155 115.595 115.700 0.084 0.000 2.359 118 S HA -0.242 4.230 4.470 0.003 0.000 0.222 118 S C 1.752 176.302 174.600 -0.083 0.000 1.038 118 S CA 1.396 59.584 58.200 -0.020 0.000 1.051 118 S CB -0.444 62.705 63.200 -0.085 0.000 0.944 118 S HN 0.292 nan 8.310 nan 0.000 0.433 119 K N -0.202 120.084 120.400 -0.190 0.000 2.643 119 K HA 0.067 4.389 4.320 0.003 0.000 0.193 119 K C -0.136 176.400 176.600 -0.107 0.000 1.027 119 K CA 0.249 56.434 56.287 -0.170 0.000 1.033 119 K CB -0.248 32.108 32.500 -0.241 0.000 0.827 119 K HN 0.349 nan 8.250 nan 0.000 0.500 120 C N -0.123 119.127 119.300 -0.084 0.000 3.680 120 C HA 0.188 4.650 4.460 0.003 0.000 0.301 120 C C 0.438 175.407 174.990 -0.035 0.000 2.566 120 C CA -0.788 58.180 59.018 -0.083 0.000 1.614 120 C CB 0.008 27.656 27.740 -0.154 0.000 3.388 120 C HN 0.576 nan 8.230 nan 0.000 0.384 121 G N 1.492 110.293 108.800 0.001 0.000 2.220 121 G HA2 0.298 4.260 3.960 0.003 0.000 0.248 121 G HA3 0.298 4.260 3.960 0.003 0.000 0.248 121 G C 0.178 175.139 174.900 0.102 0.000 0.791 121 G CA 0.664 45.788 45.100 0.041 0.000 1.197 121 G HN 1.175 nan 8.290 nan 0.000 0.336 122 G N 0.994 109.914 108.800 0.200 0.000 2.608 122 G HA2 0.840 4.802 3.960 0.003 0.000 0.291 122 G HA3 0.840 4.802 3.960 0.003 0.000 0.291 122 G C -0.999 174.124 174.900 0.372 0.000 1.425 122 G CA -0.161 45.172 45.100 0.389 0.000 0.787 122 G HN 1.382 nan 8.290 nan 0.000 0.484 123 N N 0.119 119.009 118.700 0.316 0.000 2.369 123 N HA 0.342 5.084 4.740 0.003 0.000 0.287 123 N C -0.714 174.681 175.510 -0.192 0.000 1.067 123 N CA -0.664 52.398 53.050 0.019 0.000 0.888 123 N CB 1.802 40.351 38.487 0.104 0.000 1.616 123 N HN 0.476 nan 8.380 nan 0.000 0.482 124 L N 0.527 121.473 121.223 -0.460 0.000 2.468 124 L HA 0.561 4.903 4.340 0.003 0.000 0.253 124 L C 1.328 178.120 176.870 -0.129 0.000 1.237 124 L CA 0.038 54.620 54.840 -0.430 0.000 0.823 124 L CB 0.262 42.090 42.059 -0.385 0.000 1.124 124 L HN 0.889 nan 8.230 nan 0.000 0.504 125 G N -1.075 107.668 108.800 -0.096 0.000 2.749 125 G HA2 0.344 4.306 3.960 0.003 0.000 0.300 125 G HA3 0.344 4.306 3.960 0.003 0.000 0.300 125 G C -1.123 173.786 174.900 0.014 0.000 1.352 125 G CA -0.409 44.700 45.100 0.015 0.000 0.789 125 G HN 0.435 nan 8.290 nan 0.000 0.509 126 T N 0.229 114.811 114.554 0.046 0.000 2.903 126 T HA 0.204 4.556 4.350 0.003 0.000 0.314 126 T C -0.194 174.518 174.700 0.020 0.000 1.078 126 T CA -0.023 62.099 62.100 0.036 0.000 1.114 126 T CB 0.058 68.955 68.868 0.049 0.000 0.987 126 T HN 0.282 nan 8.240 nan 0.000 0.548 127 D N 3.212 123.616 120.400 0.007 0.000 2.455 127 D HA 0.358 5.000 4.640 0.003 0.000 0.234 127 D C 0.995 177.302 176.300 0.012 0.000 1.224 127 D CA 0.456 54.450 54.000 -0.010 0.000 0.999 127 D CB 0.291 41.071 40.800 -0.033 0.000 1.072 127 D HN 0.840 nan 8.370 nan 0.000 0.514 128 G N 0.828 109.650 108.800 0.037 0.000 3.732 128 G HA2 -0.181 3.781 3.960 0.003 0.000 0.220 128 G HA3 -0.181 3.781 3.960 0.003 0.000 0.220 128 G C 1.099 176.097 174.900 0.163 0.000 0.903 128 G CA -0.087 45.065 45.100 0.085 0.000 0.896 128 G HN 0.373 nan 8.290 nan 0.000 0.685 129 S N 0.318 116.093 115.700 0.124 0.000 2.412 129 S HA -0.016 4.456 4.470 0.003 0.000 0.199 129 S C 2.337 177.059 174.600 0.204 0.000 1.099 129 S CA 1.894 60.200 58.200 0.176 0.000 1.243 129 S CB -0.764 62.485 63.200 0.082 0.000 0.996 129 S HN 1.176 nan 8.310 nan 0.000 0.402 130 V N -0.199 119.732 119.914 0.028 0.000 3.623 130 V HA 0.471 4.593 4.120 0.003 0.000 0.271 130 V C 1.867 177.946 176.094 -0.026 0.000 1.248 130 V CA 0.591 62.861 62.300 -0.050 0.000 1.156 130 V CB -1.195 30.626 31.823 -0.004 0.000 0.870 130 V HN 0.471 nan 8.190 nan 0.000 0.453 131 A N 1.656 124.480 122.820 0.008 0.000 1.902 131 A HA -0.174 4.148 4.320 0.003 0.000 0.217 131 A C 2.079 179.710 177.584 0.078 0.000 1.181 131 A CA 1.960 54.019 52.037 0.036 0.000 0.623 131 A CB -1.009 18.000 19.000 0.016 0.000 0.818 131 A HN 1.022 nan 8.150 nan 0.000 0.443 132 Y N -0.539 119.814 120.300 0.090 0.000 2.465 132 Y HA 0.056 4.608 4.550 0.003 0.000 0.289 132 Y C 1.342 177.278 175.900 0.059 0.000 1.150 132 Y CA 1.039 59.173 58.100 0.058 0.000 1.293 132 Y CB -0.720 37.760 38.460 0.034 0.000 0.977 132 Y HN 0.144 nan 8.280 nan 0.000 0.556 133 L N -0.781 120.086 121.223 -0.594 0.000 2.599 133 L HA 0.132 4.474 4.340 0.003 0.000 0.230 133 L C -0.571 176.065 176.870 -0.390 0.000 1.141 133 L CA 0.012 54.545 54.840 -0.512 0.000 0.877 133 L CB -0.188 41.542 42.059 -0.549 0.000 1.009 133 L HN 0.075 nan 8.230 nan 0.000 0.447 134 F N -0.641 119.192 119.950 -0.196 0.000 2.482 134 F HA 0.362 4.891 4.527 0.003 0.000 0.331 134 F C 0.413 176.129 175.800 -0.139 0.000 1.115 134 F CA -0.951 56.954 58.000 -0.159 0.000 0.955 134 F CB 1.864 40.766 39.000 -0.163 0.000 1.136 134 F HN -0.256 nan 8.300 nan 0.000 0.452 135 S N 3.238 118.926 115.700 -0.020 0.000 2.519 135 S HA 0.415 4.887 4.470 0.003 0.000 0.309 135 S C -0.848 173.722 174.600 -0.049 0.000 1.100 135 S CA -0.990 57.187 58.200 -0.038 0.000 1.059 135 S CB 1.415 64.584 63.200 -0.051 0.000 1.008 135 S HN 0.675 nan 8.310 nan 0.000 0.478 136 K N 3.190 123.534 120.400 -0.094 0.000 2.338 136 K HA 0.308 4.630 4.320 0.003 0.000 0.290 136 K C -0.740 175.890 176.600 0.049 0.000 1.069 136 K CA 0.009 56.224 56.287 -0.121 0.000 0.941 136 K CB 0.121 32.427 32.500 -0.323 0.000 1.023 136 K HN 0.701 nan 8.250 nan 0.000 0.477 137 K N 1.843 122.328 120.400 0.140 0.000 2.536 137 K HA 0.334 4.656 4.320 0.003 0.000 0.269 137 K C -0.596 176.154 176.600 0.250 0.000 0.965 137 K CA -1.100 55.345 56.287 0.262 0.000 0.860 137 K CB 1.902 34.541 32.500 0.232 0.000 1.423 137 K HN 0.676 nan 8.250 nan 0.000 0.438 138 G N 0.539 109.478 108.800 0.232 0.000 2.432 138 G HA2 0.453 4.415 3.960 0.003 0.000 0.257 138 G HA3 0.453 4.415 3.960 0.003 0.000 0.257 138 G C -0.816 174.147 174.900 0.105 0.000 1.238 138 G CA -0.287 44.903 45.100 0.150 0.000 0.838 138 G HN 0.207 nan 8.290 nan 0.000 0.547 139 V N 3.291 123.226 119.914 0.034 0.000 2.483 139 V HA 0.375 4.497 4.120 0.003 0.000 0.297 139 V C -0.275 175.772 176.094 -0.080 0.000 1.027 139 V CA -0.502 61.731 62.300 -0.112 0.000 0.855 139 V CB 1.549 33.312 31.823 -0.101 0.000 0.995 139 V HN 0.642 nan 8.190 nan 0.000 0.424 140 I N 3.646 124.166 120.570 -0.085 0.000 2.355 140 I HA 0.459 4.631 4.170 0.003 0.000 0.288 140 I C 0.172 176.305 176.117 0.027 0.000 0.999 140 I CA 0.076 61.362 61.300 -0.024 0.000 1.163 140 I CB 1.759 39.793 38.000 0.056 0.000 1.316 140 I HN 0.501 nan 8.210 nan 0.000 0.454 141 S N 5.735 121.404 115.700 -0.051 0.000 2.475 141 S HA 0.661 5.133 4.470 0.003 0.000 0.298 141 S C -0.748 173.808 174.600 -0.073 0.000 1.119 141 S CA -0.456 57.760 58.200 0.025 0.000 1.085 141 S CB 0.958 64.146 63.200 -0.021 0.000 1.028 141 S HN 0.247 nan 8.310 nan 0.000 0.489 142 F N 1.280 121.233 119.950 0.005 0.000 2.477 142 F HA 0.382 4.911 4.527 0.003 0.000 0.335 142 F C 1.088 176.903 175.800 0.025 0.000 1.130 142 F CA -0.909 57.099 58.000 0.014 0.000 0.948 142 F CB 1.574 40.587 39.000 0.021 0.000 1.154 142 F HN 0.524 nan 8.300 nan 0.000 0.439 143 E N 1.684 121.969 120.200 0.142 0.000 2.482 143 E HA -0.009 4.343 4.350 0.003 0.000 0.196 143 E C -0.168 176.508 176.600 0.126 0.000 1.047 143 E CA 0.450 56.912 56.400 0.103 0.000 0.869 143 E CB 0.221 29.951 29.700 0.050 0.000 0.836 143 E HN 0.586 nan 8.360 nan 0.000 0.520 144 K N -2.618 117.883 120.400 0.168 0.000 2.711 144 K HA 0.659 4.981 4.320 0.003 0.000 0.294 144 K C -0.362 176.330 176.600 0.154 0.000 1.037 144 K CA -0.755 55.613 56.287 0.134 0.000 0.858 144 K CB 1.195 33.750 32.500 0.093 0.000 1.521 144 K HN 0.007 nan 8.250 nan 0.000 0.386 145 G N 0.574 109.428 108.800 0.091 0.000 2.359 145 G HA2 0.074 4.036 3.960 0.003 0.000 0.303 145 G HA3 0.074 4.036 3.960 0.003 0.000 0.303 145 G C -2.105 172.801 174.900 0.009 0.000 1.293 145 G CA -0.574 44.560 45.100 0.058 0.000 0.964 145 G HN 0.817 nan 8.290 nan 0.000 0.531 146 D N -0.366 120.021 120.400 -0.020 0.000 2.316 146 D HA 0.412 5.054 4.640 0.003 0.000 0.245 146 D C 1.317 177.575 176.300 -0.069 0.000 1.171 146 D CA 0.098 54.079 54.000 -0.031 0.000 0.856 146 D CB 1.184 41.968 40.800 -0.027 0.000 1.090 146 D HN 0.495 nan 8.370 nan 0.000 0.476 147 E N 2.604 122.773 120.200 -0.052 0.000 2.017 147 E HA -0.220 4.132 4.350 0.003 0.000 0.193 147 E C 0.663 177.217 176.600 -0.076 0.000 0.997 147 E CA 1.167 57.527 56.400 -0.067 0.000 0.804 147 E CB 0.227 29.907 29.700 -0.034 0.000 0.757 147 E HN 0.575 nan 8.360 nan 0.000 0.448 148 D N -0.350 120.019 120.400 -0.051 0.000 2.218 148 D HA -0.100 4.542 4.640 0.003 0.000 0.204 148 D C 1.824 178.091 176.300 -0.054 0.000 0.976 148 D CA 1.180 55.152 54.000 -0.046 0.000 0.853 148 D CB -0.209 40.573 40.800 -0.029 0.000 0.939 148 D HN 0.208 nan 8.370 nan 0.000 0.481 149 T N 0.726 115.243 114.554 -0.061 0.000 2.851 149 T HA 0.062 4.414 4.350 0.003 0.000 0.262 149 T C 2.235 176.880 174.700 -0.092 0.000 1.043 149 T CA 0.212 62.276 62.100 -0.060 0.000 1.140 149 T CB 0.149 68.990 68.868 -0.045 0.000 0.872 149 T HN 0.135 nan 8.240 nan 0.000 0.446 150 I N 0.953 121.431 120.570 -0.154 0.000 2.252 150 I HA -0.140 4.032 4.170 0.003 0.000 0.245 150 I C 2.545 178.545 176.117 -0.195 0.000 1.102 150 I CA 1.180 62.324 61.300 -0.261 0.000 1.385 150 I CB -0.359 37.330 38.000 -0.517 0.000 1.064 150 I HN 0.248 nan 8.210 nan 0.000 0.414 151 M N 0.773 120.287 119.600 -0.143 0.000 2.080 151 M HA -0.241 4.241 4.480 0.003 0.000 0.260 151 M C 2.236 178.501 176.300 -0.058 0.000 1.068 151 M CA 1.885 57.131 55.300 -0.089 0.000 1.109 151 M CB -0.114 32.448 32.600 -0.064 0.000 1.342 151 M HN 0.064 nan 8.290 nan 0.000 0.405 152 E N 0.394 120.563 120.200 -0.051 0.000 2.051 152 E HA -0.153 4.199 4.350 0.003 0.000 0.192 152 E C 2.107 178.690 176.600 -0.028 0.000 0.991 152 E CA 1.551 57.931 56.400 -0.033 0.000 0.799 152 E CB -0.586 29.097 29.700 -0.028 0.000 0.748 152 E HN 0.676 nan 8.360 nan 0.000 0.449 153 A N 1.442 124.240 122.820 -0.037 0.000 1.933 153 A HA -0.099 4.223 4.320 0.003 0.000 0.218 153 A C 2.388 179.964 177.584 -0.013 0.000 1.175 153 A CA 2.047 54.071 52.037 -0.022 0.000 0.628 153 A CB -0.488 18.498 19.000 -0.024 0.000 0.814 153 A HN 0.268 nan 8.150 nan 0.000 0.444 154 A N -0.153 122.651 122.820 -0.027 0.000 1.855 154 A HA 0.009 4.331 4.320 0.003 0.000 0.215 154 A C 2.156 179.742 177.584 0.004 0.000 1.191 154 A CA 1.428 53.461 52.037 -0.006 0.000 0.613 154 A CB -0.674 18.313 19.000 -0.021 0.000 0.829 154 A HN 0.450 nan 8.150 nan 0.000 0.442 155 L N -0.932 120.289 121.223 -0.003 0.000 2.046 155 L HA -0.216 4.126 4.340 0.003 0.000 0.208 155 L C 2.599 179.471 176.870 0.003 0.000 1.077 155 L CA 1.792 56.634 54.840 0.004 0.000 0.747 155 L CB -0.572 41.486 42.059 -0.001 0.000 0.896 155 L HN 0.473 nan 8.230 nan 0.000 0.432 156 E N 0.210 120.409 120.200 -0.002 0.000 2.070 156 E HA -0.257 4.095 4.350 0.003 0.000 0.197 156 E C 2.180 178.781 176.600 0.002 0.000 1.004 156 E CA 1.484 57.883 56.400 -0.001 0.000 0.805 156 E CB -0.127 29.570 29.700 -0.003 0.000 0.744 156 E HN 0.470 nan 8.360 nan 0.000 0.451 157 A N -0.964 121.860 122.820 0.005 0.000 2.172 157 A HA 0.106 4.428 4.320 0.003 0.000 0.216 157 A C 1.776 179.363 177.584 0.006 0.000 1.154 157 A CA 1.407 53.448 52.037 0.007 0.000 0.701 157 A CB -0.252 18.756 19.000 0.014 0.000 0.789 157 A HN 0.469 nan 8.150 nan 0.000 0.465 158 G N -2.761 106.043 108.800 0.008 0.000 2.260 158 G HA2 0.233 4.195 3.960 0.003 0.000 0.179 158 G HA3 0.233 4.195 3.960 0.003 0.000 0.179 158 G C 0.484 175.395 174.900 0.019 0.000 1.002 158 G CA 0.129 45.234 45.100 0.009 0.000 0.677 158 G HN 1.525 nan 8.290 nan 0.000 0.486 159 A N 0.284 123.120 122.820 0.026 0.000 2.615 159 A HA 0.416 4.738 4.320 0.003 0.000 0.230 159 A C 1.065 178.680 177.584 0.052 0.000 1.062 159 A CA 1.633 53.698 52.037 0.045 0.000 0.758 159 A CB 0.132 19.160 19.000 0.046 0.000 0.995 159 A HN 0.513 nan 8.150 nan 0.000 0.511 160 E N -0.642 119.606 120.200 0.080 0.000 2.340 160 E HA 0.076 4.428 4.350 0.003 0.000 0.194 160 E C -0.354 176.290 176.600 0.074 0.000 0.996 160 E CA 0.593 57.037 56.400 0.073 0.000 0.869 160 E CB 0.331 30.082 29.700 0.085 0.000 0.835 160 E HN 0.749 nan 8.360 nan 0.000 0.493 161 D N -1.656 118.814 120.400 0.117 0.000 2.798 161 D HA 0.163 4.805 4.640 0.003 0.000 0.265 161 D C -1.836 174.569 176.300 0.176 0.000 1.223 161 D CA -0.428 53.641 54.000 0.115 0.000 0.743 161 D CB 1.853 42.702 40.800 0.082 0.000 1.276 161 D HN -0.213 nan 8.370 nan 0.000 0.421 162 V N 0.993 120.982 119.914 0.125 0.000 2.686 162 V HA 0.580 4.702 4.120 0.003 0.000 0.306 162 V C -0.437 175.702 176.094 0.075 0.000 1.065 162 V CA -0.753 61.606 62.300 0.099 0.000 0.894 162 V CB 1.922 33.755 31.823 0.017 0.000 1.004 162 V HN 0.419 nan 8.190 nan 0.000 0.424 163 V N 3.209 123.176 119.914 0.089 0.000 2.448 163 V HA 0.539 4.661 4.120 0.003 0.000 0.295 163 V C 0.069 176.066 176.094 -0.163 0.000 1.025 163 V CA -0.265 61.996 62.300 -0.065 0.000 0.859 163 V CB 2.221 33.998 31.823 -0.077 0.000 0.988 163 V HN 0.946 nan 8.190 nan 0.000 0.431 164 T N 5.178 119.618 114.554 -0.190 0.000 2.772 164 T HA 0.592 4.944 4.350 0.003 0.000 0.288 164 T C -0.633 173.990 174.700 -0.129 0.000 0.994 164 T CA -0.160 61.893 62.100 -0.078 0.000 0.951 164 T CB 0.374 69.231 68.868 -0.018 0.000 0.933 164 T HN 0.394 nan 8.240 nan 0.000 0.447 165 Y N 0.949 121.290 120.300 0.068 0.000 2.334 165 Y HA 0.234 4.785 4.550 0.002 0.000 0.325 165 Y C 1.748 177.679 175.900 0.051 0.000 1.308 165 Y CA -1.050 57.091 58.100 0.068 0.000 1.389 165 Y CB 0.444 38.926 38.460 0.037 0.000 1.328 165 Y HN 0.521 nan 8.280 nan 0.000 0.532 166 D N 0.199 120.729 120.400 0.217 0.000 2.263 166 D HA -0.141 4.501 4.640 0.003 0.000 0.208 166 D C 0.691 177.076 176.300 0.142 0.000 0.971 166 D CA 1.429 55.511 54.000 0.137 0.000 0.867 166 D CB -0.195 40.670 40.800 0.107 0.000 0.929 166 D HN 0.646 nan 8.370 nan 0.000 0.492 167 D N -1.035 119.466 120.400 0.167 0.000 2.395 167 D HA 0.142 4.784 4.640 0.003 0.000 0.226 167 D C 1.443 177.841 176.300 0.164 0.000 1.146 167 D CA 0.275 54.387 54.000 0.187 0.000 0.830 167 D CB -0.080 40.882 40.800 0.270 0.000 0.958 167 D HN 0.148 nan 8.370 nan 0.000 0.501 168 G N 0.166 109.060 108.800 0.156 0.000 2.196 168 G HA2 -0.273 3.689 3.960 0.003 0.000 0.268 168 G HA3 -0.273 3.689 3.960 0.003 0.000 0.268 168 G C 0.600 175.597 174.900 0.162 0.000 0.975 168 G CA 0.282 45.463 45.100 0.135 0.000 0.648 168 G HN 0.847 nan 8.290 nan 0.000 0.538 169 A N -0.363 122.579 122.820 0.203 0.000 2.407 169 A HA 0.698 5.020 4.320 0.003 0.000 0.248 169 A C 0.314 178.098 177.584 0.334 0.000 1.082 169 A CA 0.262 52.423 52.037 0.207 0.000 0.785 169 A CB 0.384 19.427 19.000 0.072 0.000 1.020 169 A HN 0.838 nan 8.150 nan 0.000 0.489 170 I N 1.599 122.344 120.570 0.292 0.000 2.466 170 I HA 0.293 4.465 4.170 0.003 0.000 0.289 170 I C -1.152 175.139 176.117 0.290 0.000 1.026 170 I CA -0.606 60.850 61.300 0.259 0.000 1.078 170 I CB 2.163 40.205 38.000 0.070 0.000 1.249 170 I HN 0.489 nan 8.210 nan 0.000 0.429 171 D N 5.769 126.321 120.400 0.253 0.000 2.408 171 D HA 0.374 5.016 4.640 0.003 0.000 0.243 171 D C -0.648 175.570 176.300 -0.137 0.000 1.075 171 D CA -0.177 53.859 54.000 0.060 0.000 0.832 171 D CB 2.738 43.581 40.800 0.073 0.000 1.162 171 D HN 0.022 nan 8.370 nan 0.000 0.515 172 V N 3.715 123.539 119.914 -0.150 0.000 2.370 172 V HA 0.270 4.392 4.120 0.003 0.000 0.279 172 V C -0.558 175.389 176.094 -0.245 0.000 1.029 172 V CA -0.631 61.611 62.300 -0.097 0.000 0.870 172 V CB 0.261 32.113 31.823 0.050 0.000 0.984 172 V HN 0.364 nan 8.190 nan 0.000 0.451 173 Y N 3.026 123.368 120.300 0.071 0.000 2.342 173 Y HA 0.636 5.188 4.550 0.003 0.000 0.334 173 Y C 0.845 176.776 175.900 0.053 0.000 1.067 173 Y CA -0.437 57.701 58.100 0.063 0.000 1.128 173 Y CB 1.994 40.483 38.460 0.047 0.000 1.200 173 Y HN 0.746 nan 8.280 nan 0.000 0.464 174 T N -0.968 113.697 114.554 0.186 0.000 2.864 174 T HA 0.819 5.171 4.350 0.003 0.000 0.289 174 T C -0.526 174.252 174.700 0.129 0.000 1.082 174 T CA -1.216 60.954 62.100 0.117 0.000 1.009 174 T CB 1.277 70.181 68.868 0.060 0.000 1.234 174 T HN 0.787 nan 8.240 nan 0.000 0.526 175 A N 2.492 125.359 122.820 0.078 0.000 2.491 175 A HA 0.353 4.675 4.320 0.003 0.000 0.261 175 A C 1.577 179.181 177.584 0.033 0.000 1.101 175 A CA -0.284 51.809 52.037 0.093 0.000 0.772 175 A CB -0.681 18.327 19.000 0.013 0.000 1.043 175 A HN 1.044 nan 8.150 nan 0.000 0.501 176 W N 3.970 125.292 121.300 0.038 0.000 2.231 176 W HA -0.357 4.305 4.660 0.003 0.000 0.323 176 W C 0.534 177.068 176.519 0.025 0.000 1.306 176 W CA 2.040 59.404 57.345 0.032 0.000 1.323 176 W CB -1.054 28.419 29.460 0.022 0.000 1.120 176 W HN 0.829 nan 8.180 nan 0.000 0.503 177 E N 0.583 120.162 120.200 -1.035 0.000 2.403 177 E HA 0.073 4.425 4.350 0.003 0.000 0.188 177 E C 0.848 177.193 176.600 -0.424 0.000 1.056 177 E CA 0.779 56.622 56.400 -0.929 0.000 0.892 177 E CB -0.382 28.496 29.700 -1.369 0.000 1.049 177 E HN 0.522 nan 8.360 nan 0.000 0.465 178 E N -0.332 119.719 120.200 -0.249 0.000 2.606 178 E HA 0.139 4.491 4.350 0.003 0.000 0.224 178 E C 1.255 177.813 176.600 -0.070 0.000 0.930 178 E CA -0.123 56.196 56.400 -0.136 0.000 1.125 178 E CB 0.044 29.685 29.700 -0.098 0.000 1.123 178 E HN 0.117 nan 8.360 nan 0.000 0.522 179 M N 1.239 120.808 119.600 -0.051 0.000 2.146 179 M HA -0.164 4.318 4.480 0.003 0.000 0.256 179 M C 1.741 178.031 176.300 -0.017 0.000 1.075 179 M CA 2.140 57.434 55.300 -0.010 0.000 1.082 179 M CB -0.874 31.735 32.600 0.015 0.000 1.355 179 M HN 0.233 nan 8.290 nan 0.000 0.402 180 G N 0.036 108.814 108.800 -0.036 0.000 2.404 180 G HA2 -0.251 3.711 3.960 0.003 0.000 0.215 180 G HA3 -0.251 3.711 3.960 0.003 0.000 0.215 180 G C 1.679 176.564 174.900 -0.025 0.000 1.174 180 G CA 0.970 46.051 45.100 -0.032 0.000 0.780 180 G HN 0.570 nan 8.290 nan 0.000 0.537 181 K N 0.079 120.460 120.400 -0.033 0.000 2.032 181 K HA -0.074 4.248 4.320 0.003 0.000 0.209 181 K C 2.634 179.229 176.600 -0.007 0.000 1.048 181 K CA 1.476 57.749 56.287 -0.023 0.000 0.927 181 K CB -0.284 32.197 32.500 -0.032 0.000 0.712 181 K HN 0.204 nan 8.250 nan 0.000 0.441 182 V N 1.385 121.298 119.914 -0.002 0.000 2.295 182 V HA -0.261 3.861 4.120 0.003 0.000 0.246 182 V C 2.577 178.691 176.094 0.033 0.000 1.049 182 V CA 2.179 64.490 62.300 0.018 0.000 1.024 182 V CB -0.697 31.142 31.823 0.026 0.000 0.648 182 V HN 0.426 nan 8.190 nan 0.000 0.447 183 R N 0.320 120.834 120.500 0.023 0.000 2.094 183 R HA -0.228 4.114 4.340 0.003 0.000 0.239 183 R C 2.097 178.410 176.300 0.020 0.000 1.137 183 R CA 2.397 58.510 56.100 0.021 0.000 0.943 183 R CB -0.542 29.754 30.300 -0.007 0.000 0.850 183 R HN 0.535 nan 8.270 nan 0.000 0.433 184 D N 0.205 120.609 120.400 0.007 0.000 2.123 184 D HA -0.159 4.483 4.640 0.003 0.000 0.196 184 D C 1.784 178.094 176.300 0.017 0.000 0.992 184 D CA 1.518 55.522 54.000 0.006 0.000 0.833 184 D CB -0.282 40.517 40.800 -0.003 0.000 0.954 184 D HN 0.460 nan 8.370 nan 0.000 0.455 185 A N 1.082 123.915 122.820 0.021 0.000 1.877 185 A HA -0.139 4.183 4.320 0.003 0.000 0.216 185 A C 2.450 180.059 177.584 0.040 0.000 1.186 185 A CA 0.947 52.998 52.037 0.024 0.000 0.620 185 A CB -0.833 18.179 19.000 0.020 0.000 0.822 185 A HN 0.198 nan 8.150 nan 0.000 0.443 186 L N -0.789 120.474 121.223 0.066 0.000 2.079 186 L HA -0.224 4.118 4.340 0.003 0.000 0.210 186 L C 2.627 179.554 176.870 0.094 0.000 1.081 186 L CA 1.689 56.593 54.840 0.106 0.000 0.752 186 L CB -0.683 41.504 42.059 0.213 0.000 0.896 186 L HN 0.495 nan 8.230 nan 0.000 0.433 187 E N 0.316 120.555 120.200 0.064 0.000 2.028 187 E HA -0.189 4.163 4.350 0.003 0.000 0.191 187 E C 2.280 178.899 176.600 0.032 0.000 0.988 187 E CA 1.138 57.563 56.400 0.041 0.000 0.799 187 E CB -0.170 29.540 29.700 0.016 0.000 0.755 187 E HN 0.473 nan 8.360 nan 0.000 0.447 188 A N 0.998 123.832 122.820 0.024 0.000 2.125 188 A HA -0.038 4.284 4.320 0.003 0.000 0.219 188 A C 2.064 179.660 177.584 0.020 0.000 1.156 188 A CA 1.391 53.439 52.037 0.017 0.000 0.671 188 A CB -0.260 18.747 19.000 0.012 0.000 0.794 188 A HN 0.247 nan 8.150 nan 0.000 0.459 189 A N -1.697 121.141 122.820 0.029 0.000 2.345 189 A HA 0.455 4.777 4.320 0.003 0.000 0.225 189 A C 1.571 179.175 177.584 0.034 0.000 1.243 189 A CA 0.903 52.957 52.037 0.028 0.000 0.875 189 A CB -0.886 18.131 19.000 0.029 0.000 0.929 189 A HN 1.788 nan 8.150 nan 0.000 0.502 190 G N -0.738 108.085 108.800 0.038 0.000 2.176 190 G HA2 -0.210 3.752 3.960 0.003 0.000 0.252 190 G HA3 -0.210 3.752 3.960 0.003 0.000 0.252 190 G C 0.038 174.979 174.900 0.068 0.000 1.024 190 G CA 0.490 45.616 45.100 0.043 0.000 0.755 190 G HN 0.618 nan 8.290 nan 0.000 0.507 191 L N -0.005 121.278 121.223 0.100 0.000 2.637 191 L HA 0.352 4.694 4.340 0.003 0.000 0.241 191 L C 0.471 177.508 176.870 0.280 0.000 1.398 191 L CA -0.891 54.063 54.840 0.189 0.000 0.895 191 L CB 1.050 43.197 42.059 0.146 0.000 1.183 191 L HN 0.102 nan 8.230 nan 0.000 0.497 192 K N 2.036 122.530 120.400 0.157 0.000 2.412 192 K HA 0.424 4.746 4.320 0.003 0.000 0.284 192 K C 0.288 176.758 176.600 -0.216 0.000 1.046 192 K CA 0.091 56.387 56.287 0.014 0.000 0.999 192 K CB 0.917 33.409 32.500 -0.012 0.000 0.941 192 K HN 0.408 nan 8.250 nan 0.000 0.474 193 A N 3.897 126.416 122.820 -0.502 0.000 2.351 193 A HA 0.145 4.467 4.320 0.003 0.000 0.257 193 A C 0.250 177.489 177.584 -0.575 0.000 1.087 193 A CA -0.391 50.962 52.037 -1.140 0.000 0.798 193 A CB 0.326 18.827 19.000 -0.831 0.000 1.033 193 A HN 0.924 nan 8.150 nan 0.000 0.488 194 D N -0.019 120.059 120.400 -0.537 0.000 2.234 194 D HA 0.029 4.671 4.640 0.003 0.000 0.205 194 D C 0.533 176.720 176.300 -0.189 0.000 0.962 194 D CA 1.756 55.604 54.000 -0.254 0.000 0.855 194 D CB 0.090 40.790 40.800 -0.167 0.000 0.951 194 D HN 0.616 nan 8.370 nan 0.000 0.500 195 S N -1.021 114.550 115.700 -0.214 0.000 2.550 195 S HA 0.718 5.190 4.470 0.003 0.000 0.270 195 S C -1.278 173.243 174.600 -0.131 0.000 1.145 195 S CA -0.954 57.167 58.200 -0.131 0.000 0.852 195 S CB 2.740 65.891 63.200 -0.082 0.000 1.119 195 S HN 0.086 nan 8.310 nan 0.000 0.465 196 A N 1.728 124.501 122.820 -0.079 0.000 2.768 196 A HA 0.663 4.985 4.320 0.003 0.000 0.298 196 A C -0.406 177.169 177.584 -0.015 0.000 1.159 196 A CA -0.545 51.460 52.037 -0.053 0.000 0.783 196 A CB 0.398 19.363 19.000 -0.058 0.000 1.333 196 A HN 0.975 nan 8.150 nan 0.000 0.412 197 E N 0.507 120.711 120.200 0.007 0.000 2.450 197 E HA 0.803 5.155 4.350 0.003 0.000 0.248 197 E C -1.344 175.302 176.600 0.076 0.000 0.930 197 E CA -1.036 55.390 56.400 0.043 0.000 0.854 197 E CB 1.854 31.588 29.700 0.056 0.000 1.355 197 E HN 0.248 nan 8.360 nan 0.000 0.402 198 V N 1.861 121.843 119.914 0.114 0.000 2.380 198 V HA 0.302 4.424 4.120 0.003 0.000 0.286 198 V C -0.535 175.656 176.094 0.160 0.000 1.015 198 V CA -0.302 62.089 62.300 0.151 0.000 0.834 198 V CB 0.800 32.736 31.823 0.188 0.000 1.009 198 V HN 0.793 nan 8.190 nan 0.000 0.428 199 S N 4.524 120.300 115.700 0.127 0.000 2.837 199 S HA 0.870 5.342 4.470 0.003 0.000 0.314 199 S C -0.621 173.821 174.600 -0.262 0.000 1.098 199 S CA -0.985 57.242 58.200 0.045 0.000 0.903 199 S CB 1.892 65.231 63.200 0.232 0.000 1.310 199 S HN 0.395 nan 8.310 nan 0.000 0.581 200 M N 1.840 120.974 119.600 -0.777 0.000 2.072 200 M HA 0.515 4.997 4.480 0.003 0.000 0.331 200 M C -1.626 174.616 176.300 -0.096 0.000 1.004 200 M CA -0.820 54.169 55.300 -0.519 0.000 0.952 200 M CB 0.810 32.880 32.600 -0.883 0.000 1.511 200 M HN 0.531 nan 8.290 nan 0.000 0.422 201 I N 7.418 127.962 120.570 -0.042 0.000 2.331 201 I HA 0.419 4.591 4.170 0.003 0.000 0.292 201 I C -2.158 173.766 176.117 -0.322 0.000 0.998 201 I CA -2.366 58.877 61.300 -0.094 0.000 1.267 201 I CB 1.067 39.019 38.000 -0.079 0.000 1.386 201 I HN 0.457 nan 8.210 nan 0.000 0.476 202 P HA 0.151 nan 4.420 nan 0.000 0.280 202 P C 0.109 177.144 177.300 -0.442 0.000 1.244 202 P CA -0.325 62.288 63.100 -0.811 0.000 0.784 202 P CB 1.034 32.251 31.700 -0.805 0.000 0.913 203 S N 0.655 116.118 115.700 -0.395 0.000 2.618 203 S HA 0.241 4.713 4.470 0.003 0.000 0.242 203 S C 0.404 174.886 174.600 -0.197 0.000 0.972 203 S CA -0.233 57.819 58.200 -0.246 0.000 1.004 203 S CB -1.025 62.066 63.200 -0.181 0.000 0.778 203 S HN 0.661 nan 8.310 nan 0.000 0.459 204 T N -1.706 112.715 114.554 -0.220 0.000 2.853 204 T HA 0.545 4.897 4.350 0.003 0.000 0.311 204 T C -1.586 173.036 174.700 -0.130 0.000 1.307 204 T CA -0.923 61.088 62.100 -0.147 0.000 1.019 204 T CB 1.972 70.767 68.868 -0.122 0.000 1.264 204 T HN 0.090 nan 8.240 nan 0.000 0.497 205 K N 0.731 121.082 120.400 -0.082 0.000 2.221 205 K HA 0.718 5.040 4.320 0.003 0.000 0.258 205 K C -1.172 175.420 176.600 -0.012 0.000 0.944 205 K CA -0.834 55.419 56.287 -0.057 0.000 0.823 205 K CB 1.809 34.267 32.500 -0.071 0.000 1.113 205 K HN 0.938 nan 8.250 nan 0.000 0.431 206 A N 5.042 127.876 122.820 0.023 0.000 2.654 206 A HA 0.239 4.561 4.320 0.003 0.000 0.345 206 A C -0.388 177.231 177.584 0.058 0.000 1.368 206 A CA -0.673 51.397 52.037 0.055 0.000 0.895 206 A CB 0.035 19.096 19.000 0.100 0.000 1.143 206 A HN 0.809 nan 8.150 nan 0.000 0.490 207 D N 1.845 122.267 120.400 0.037 0.000 2.474 207 D HA 0.118 4.760 4.640 0.003 0.000 0.232 207 D C 0.140 176.467 176.300 0.046 0.000 1.177 207 D CA 1.128 55.150 54.000 0.036 0.000 0.876 207 D CB 0.438 41.252 40.800 0.023 0.000 1.208 207 D HN 0.349 nan 8.370 nan 0.000 0.464 208 M N 1.657 121.283 119.600 0.044 0.000 2.484 208 M HA 0.207 4.689 4.480 0.003 0.000 0.289 208 M C -0.559 175.754 176.300 0.021 0.000 1.206 208 M CA -0.767 54.554 55.300 0.036 0.000 0.892 208 M CB 2.456 35.084 32.600 0.046 0.000 1.712 208 M HN 0.350 nan 8.290 nan 0.000 0.462 209 D N 0.715 121.121 120.400 0.010 0.000 2.467 209 D HA 0.576 5.218 4.640 0.003 0.000 0.245 209 D C 0.437 176.731 176.300 -0.009 0.000 1.038 209 D CA -0.634 53.368 54.000 0.003 0.000 1.038 209 D CB 1.436 42.239 40.800 0.005 0.000 1.278 209 D HN 0.589 nan 8.370 nan 0.000 0.564 210 A N -0.359 122.455 122.820 -0.010 0.000 2.234 210 A HA -0.166 4.156 4.320 0.003 0.000 0.216 210 A C 1.598 179.169 177.584 -0.022 0.000 1.167 210 A CA 1.254 53.279 52.037 -0.020 0.000 0.698 210 A CB -0.580 18.413 19.000 -0.012 0.000 0.779 210 A HN 0.611 nan 8.150 nan 0.000 0.475 211 E N -1.409 118.782 120.200 -0.016 0.000 2.206 211 E HA -0.042 4.310 4.350 0.003 0.000 0.195 211 E C 1.582 178.170 176.600 -0.019 0.000 0.935 211 E CA 1.056 57.447 56.400 -0.015 0.000 0.875 211 E CB 0.034 29.729 29.700 -0.009 0.000 0.841 211 E HN 0.644 nan 8.360 nan 0.000 0.477 212 T N -1.981 112.564 114.554 -0.014 0.000 3.244 212 T HA 0.480 4.832 4.350 0.003 0.000 0.254 212 T C 0.963 175.650 174.700 -0.023 0.000 1.024 212 T CA 0.283 62.375 62.100 -0.013 0.000 0.920 212 T CB 0.647 69.516 68.868 0.002 0.000 1.042 212 T HN 0.081 nan 8.240 nan 0.000 0.572 213 A N 2.924 125.721 122.820 -0.037 0.000 2.010 213 A HA 0.473 4.795 4.320 0.003 0.000 0.210 213 A C -0.176 177.359 177.584 -0.080 0.000 1.479 213 A CA 0.018 52.021 52.037 -0.057 0.000 0.748 213 A CB -0.720 18.237 19.000 -0.072 0.000 1.125 213 A HN 0.460 nan 8.150 nan 0.000 0.522 214 P HA -0.176 nan 4.420 nan 0.000 0.221 214 P C 1.164 178.425 177.300 -0.064 0.000 1.145 214 P CA 1.480 64.535 63.100 -0.075 0.000 0.795 214 P CB 0.002 31.666 31.700 -0.060 0.000 0.775 215 K N 0.007 120.371 120.400 -0.060 0.000 2.031 215 K HA -0.061 4.261 4.320 0.003 0.000 0.205 215 K C 2.327 178.876 176.600 -0.084 0.000 1.049 215 K CA 0.701 56.952 56.287 -0.061 0.000 0.939 215 K CB -0.689 31.783 32.500 -0.046 0.000 0.717 215 K HN 0.034 nan 8.250 nan 0.000 0.438 216 L N 0.563 121.731 121.223 -0.090 0.000 2.017 216 L HA -0.189 4.153 4.340 0.003 0.000 0.208 216 L C 2.152 178.932 176.870 -0.150 0.000 1.073 216 L CA 1.201 55.963 54.840 -0.130 0.000 0.745 216 L CB -0.180 41.801 42.059 -0.131 0.000 0.894 216 L HN 0.333 nan 8.230 nan 0.000 0.432 217 M N -0.676 118.856 119.600 -0.113 0.000 2.346 217 M HA -0.183 4.299 4.480 0.003 0.000 0.263 217 M C 2.173 178.429 176.300 -0.074 0.000 1.064 217 M CA 1.341 56.593 55.300 -0.079 0.000 1.083 217 M CB -1.345 31.233 32.600 -0.037 0.000 1.399 217 M HN 0.261 nan 8.290 nan 0.000 0.435 218 R N -0.104 120.347 120.500 -0.082 0.000 2.153 218 R HA 0.016 4.358 4.340 0.003 0.000 0.218 218 R C 2.092 178.330 176.300 -0.103 0.000 1.072 218 R CA 0.663 56.718 56.100 -0.075 0.000 0.990 218 R CB -0.908 29.352 30.300 -0.066 0.000 0.889 218 R HN 0.312 nan 8.270 nan 0.000 0.452 219 L N 0.791 121.924 121.223 -0.149 0.000 2.044 219 L HA 0.014 4.356 4.340 0.003 0.000 0.205 219 L C 2.010 178.761 176.870 -0.197 0.000 1.075 219 L CA 1.480 56.188 54.840 -0.220 0.000 0.747 219 L CB -0.498 41.370 42.059 -0.319 0.000 0.903 219 L HN 0.012 nan 8.230 nan 0.000 0.435 220 I N -0.176 120.292 120.570 -0.170 0.000 2.264 220 I HA -0.322 3.850 4.170 0.003 0.000 0.248 220 I C 1.895 177.963 176.117 -0.080 0.000 1.111 220 I CA 1.679 62.904 61.300 -0.125 0.000 1.382 220 I CB -0.436 37.499 38.000 -0.108 0.000 1.060 220 I HN 0.325 nan 8.210 nan 0.000 0.418 221 D N 0.434 120.794 120.400 -0.067 0.000 2.117 221 D HA -0.175 4.467 4.640 0.003 0.000 0.197 221 D C 2.318 178.596 176.300 -0.036 0.000 0.987 221 D CA 1.324 55.300 54.000 -0.040 0.000 0.829 221 D CB -0.010 40.772 40.800 -0.030 0.000 0.961 221 D HN 0.227 nan 8.370 nan 0.000 0.460 222 M N -0.226 119.344 119.600 -0.050 0.000 2.077 222 M HA -0.090 4.392 4.480 0.003 0.000 0.261 222 M C 2.076 178.362 176.300 -0.023 0.000 1.070 222 M CA 1.051 56.334 55.300 -0.029 0.000 1.125 222 M CB -0.190 32.389 32.600 -0.035 0.000 1.339 222 M HN 0.065 nan 8.290 nan 0.000 0.409 223 L N -0.123 121.069 121.223 -0.052 0.000 2.013 223 L HA -0.257 4.085 4.340 0.003 0.000 0.212 223 L C 2.169 179.030 176.870 -0.015 0.000 1.073 223 L CA 1.584 56.406 54.840 -0.030 0.000 0.753 223 L CB -0.776 41.247 42.059 -0.060 0.000 0.890 223 L HN 0.368 nan 8.230 nan 0.000 0.432 224 E N -0.329 119.854 120.200 -0.027 0.000 2.338 224 E HA -0.185 4.167 4.350 0.003 0.000 0.197 224 E C 1.445 178.042 176.600 -0.006 0.000 1.007 224 E CA 0.678 57.066 56.400 -0.019 0.000 0.849 224 E CB -0.018 29.667 29.700 -0.025 0.000 0.774 224 E HN 0.475 nan 8.360 nan 0.000 0.506 225 D N 0.160 120.558 120.400 -0.004 0.000 2.224 225 D HA -0.057 4.585 4.640 0.003 0.000 0.205 225 D C 0.446 176.751 176.300 0.009 0.000 0.965 225 D CA 0.390 54.392 54.000 0.004 0.000 0.852 225 D CB -0.173 40.630 40.800 0.004 0.000 0.947 225 D HN 0.140 nan 8.370 nan 0.000 0.494 226 C N 1.826 121.133 119.300 0.011 0.000 2.644 226 C HA 0.070 4.532 4.460 0.003 0.000 0.417 226 C C 1.539 176.539 174.990 0.017 0.000 1.304 226 C CA -0.848 58.179 59.018 0.015 0.000 2.035 226 C CB 0.475 28.228 27.740 0.021 0.000 2.673 226 C HN 0.266 nan 8.230 nan 0.000 0.602 227 D N 0.345 120.755 120.400 0.018 0.000 2.277 227 D HA -0.068 4.574 4.640 0.003 0.000 0.208 227 D C 1.257 177.573 176.300 0.026 0.000 0.962 227 D CA 0.875 54.888 54.000 0.021 0.000 0.865 227 D CB -0.206 40.606 40.800 0.020 0.000 0.939 227 D HN 0.563 nan 8.370 nan 0.000 0.510 228 D N 0.209 120.627 120.400 0.031 0.000 2.277 228 D HA -0.016 4.626 4.640 0.003 0.000 0.208 228 D C 0.259 176.589 176.300 0.049 0.000 0.962 228 D CA 0.279 54.305 54.000 0.043 0.000 0.865 228 D CB 0.434 41.268 40.800 0.057 0.000 0.939 228 D HN 0.065 nan 8.370 nan 0.000 0.510 229 V N 3.079 123.017 119.914 0.040 0.000 2.381 229 V HA -0.022 4.100 4.120 0.003 0.000 0.257 229 V C 1.414 177.514 176.094 0.010 0.000 1.057 229 V CA 0.144 62.464 62.300 0.035 0.000 1.013 229 V CB 1.151 32.988 31.823 0.023 0.000 1.069 229 V HN 0.011 nan 8.190 nan 0.000 0.484 230 Q N 2.634 122.440 119.800 0.009 0.000 2.089 230 Q HA 0.086 4.428 4.340 0.003 0.000 0.195 230 Q C 0.545 176.517 176.000 -0.047 0.000 0.963 230 Q CA 0.967 56.766 55.803 -0.007 0.000 0.834 230 Q CB 0.517 29.259 28.738 0.006 0.000 0.906 230 Q HN 0.778 nan 8.270 nan 0.000 0.452 231 E N -0.945 119.208 120.200 -0.078 0.000 2.331 231 E HA 0.402 4.754 4.350 0.003 0.000 0.275 231 E C -1.776 174.637 176.600 -0.311 0.000 0.895 231 E CA -0.392 55.869 56.400 -0.231 0.000 0.753 231 E CB 2.519 32.083 29.700 -0.226 0.000 1.216 231 E HN -0.226 nan 8.360 nan 0.000 0.434 232 V N 4.270 123.911 119.914 -0.454 0.000 2.443 232 V HA 0.462 4.584 4.120 0.003 0.000 0.293 232 V C -1.223 174.634 176.094 -0.395 0.000 1.021 232 V CA -0.739 61.377 62.300 -0.307 0.000 0.848 232 V CB 0.590 32.339 31.823 -0.124 0.000 0.998 232 V HN 0.598 nan 8.190 nan 0.000 0.424 233 Y N 4.283 124.600 120.300 0.028 0.000 2.468 233 Y HA 0.792 5.344 4.550 0.003 0.000 0.342 233 Y C 0.401 176.415 175.900 0.190 0.000 1.021 233 Y CA -0.711 57.439 58.100 0.084 0.000 1.079 233 Y CB 1.914 40.377 38.460 0.004 0.000 1.226 233 Y HN 0.796 nan 8.280 nan 0.000 0.460 234 H N -0.429 118.888 119.070 0.411 0.000 3.017 234 H HA 0.285 4.843 4.556 0.003 0.000 0.346 234 H C -1.422 174.110 175.328 0.341 0.000 1.286 234 H CA -1.104 55.177 56.048 0.388 0.000 1.120 234 H CB 1.521 31.401 29.762 0.196 0.000 1.860 234 H HN 0.833 nan 8.280 nan 0.000 0.542 235 N N -0.179 118.685 118.700 0.275 0.000 2.238 235 N HA 0.144 4.886 4.740 0.003 0.000 0.222 235 N C 0.473 176.075 175.510 0.155 0.000 1.133 235 N CA -0.296 52.791 53.050 0.060 0.000 0.854 235 N CB 0.324 38.789 38.487 -0.037 0.000 1.041 235 N HN 0.642 nan 8.380 nan 0.000 0.510 236 G N 1.131 110.194 108.800 0.438 0.000 2.909 236 G HA2 -0.092 3.870 3.960 0.003 0.000 0.269 236 G HA3 -0.092 3.870 3.960 0.003 0.000 0.269 236 G C -0.118 174.939 174.900 0.263 0.000 0.726 236 G CA -0.280 45.037 45.100 0.361 0.000 2.082 236 G HN 0.495 nan 8.290 nan 0.000 0.588 237 E N 0.515 120.805 120.200 0.149 0.000 2.442 237 E HA 0.236 4.588 4.350 0.003 0.000 0.262 237 E C 0.287 176.980 176.600 0.156 0.000 1.004 237 E CA 0.132 56.618 56.400 0.143 0.000 0.928 237 E CB 0.461 30.191 29.700 0.049 0.000 0.937 237 E HN 0.357 nan 8.360 nan 0.000 0.446 238 I N 1.671 122.356 120.570 0.192 0.000 3.170 238 I HA 0.308 4.480 4.170 0.003 0.000 0.312 238 I C -0.291 175.902 176.117 0.128 0.000 1.085 238 I CA -0.915 60.468 61.300 0.139 0.000 0.999 238 I CB 2.106 40.199 38.000 0.155 0.000 1.233 238 I HN 0.537 nan 8.210 nan 0.000 0.467 239 S N -0.383 115.351 115.700 0.056 0.000 2.566 239 S HA 0.357 4.829 4.470 0.003 0.000 0.298 239 S C -0.216 174.354 174.600 -0.051 0.000 1.083 239 S CA -0.703 57.510 58.200 0.021 0.000 0.978 239 S CB 1.943 65.166 63.200 0.040 0.000 1.073 239 S HN 0.553 nan 8.310 nan 0.000 0.491 240 D N 1.158 121.492 120.400 -0.110 0.000 2.182 240 D HA -0.073 4.569 4.640 0.003 0.000 0.201 240 D C 1.586 177.919 176.300 0.054 0.000 0.986 240 D CA 1.481 55.416 54.000 -0.107 0.000 0.847 240 D CB -0.128 40.639 40.800 -0.055 0.000 0.942 240 D HN 0.749 nan 8.370 nan 0.000 0.467 241 E N 0.081 120.308 120.200 0.044 0.000 2.038 241 E HA -0.140 4.212 4.350 0.003 0.000 0.195 241 E C 1.969 178.601 176.600 0.052 0.000 1.000 241 E CA 0.714 57.148 56.400 0.056 0.000 0.803 241 E CB -0.306 29.418 29.700 0.041 0.000 0.750 241 E HN 0.139 nan 8.360 nan 0.000 0.448 242 V N -0.068 119.866 119.914 0.034 0.000 2.488 242 V HA -0.020 4.102 4.120 0.003 0.000 0.246 242 V C 1.982 178.086 176.094 0.017 0.000 1.046 242 V CA 1.665 63.977 62.300 0.020 0.000 1.053 242 V CB -0.373 31.454 31.823 0.006 0.000 0.679 242 V HN 0.401 nan 8.190 nan 0.000 0.458 243 A N 0.174 123.015 122.820 0.034 0.000 2.139 243 A HA 0.019 4.341 4.320 0.003 0.000 0.221 243 A C 1.837 179.508 177.584 0.146 0.000 1.159 243 A CA 1.633 53.716 52.037 0.075 0.000 0.662 243 A CB -0.723 18.353 19.000 0.127 0.000 0.796 243 A HN 1.017 nan 8.150 nan 0.000 0.463 244 A N -0.351 122.551 122.820 0.137 0.000 2.988 244 A HA 0.447 4.769 4.320 0.003 0.000 0.288 244 A C 1.277 178.899 177.584 0.064 0.000 1.385 244 A CA 0.781 52.896 52.037 0.130 0.000 1.001 244 A CB -0.733 18.353 19.000 0.143 0.000 1.071 244 A HN 0.680 nan 8.150 nan 0.000 0.608 245 T N -3.517 111.057 114.554 0.032 0.000 3.105 245 T HA 0.293 4.645 4.350 0.003 0.000 0.257 245 T C 0.800 175.495 174.700 -0.009 0.000 0.949 245 T CA -0.134 61.971 62.100 0.008 0.000 0.959 245 T CB -0.680 68.185 68.868 -0.005 0.000 1.205 245 T HN 0.179 nan 8.240 nan 0.000 0.496 246 L N 0.000 121.203 121.223 -0.033 0.000 2.949 246 L HA 0.000 4.342 4.340 0.003 0.000 0.249 246 L CA 0.000 54.810 54.840 -0.050 0.000 0.813 246 L CB 0.000 41.977 42.059 -0.136 0.000 0.961 246 L HN 0.000 nan 8.230 nan 0.000 0.502