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 3l70_1_R DATA FIRST_RESID 1 DATA SEQUENCE VHNDVTVPDF SAYRREDVMD ATTSSQTSSE DRKGFSYLVT ATACVATAYA DATA SEQUENCE AKNVVTQFIS SLSASADVLA LSKIEIKLSD IPEGKNVAFK WRGKPLFVRH DATA SEQUENCE RTQAEINQEA EVDVSKLRDP QHDLDRVKKP EWVILVGVCT HLGcVPIANS DATA SEQUENCE GDFGGYYCPc HGSHYDASGR IRKGPAPYNL EVPTYQFVGD DLVVVG 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.084 176.094 -0.017 0.000 1.182 1 V CA 0.000 62.302 62.300 0.004 0.000 1.235 1 V CB 0.000 31.798 31.823 -0.042 0.000 1.184 2 H N 1.445 120.519 119.070 0.006 0.000 2.489 2 H HA -0.049 4.507 4.556 0.000 0.000 0.293 2 H C 1.256 176.589 175.328 0.009 0.000 1.066 2 H CA 2.018 58.071 56.048 0.008 0.000 1.305 2 H CB -0.268 29.499 29.762 0.008 0.000 1.386 2 H HN 0.795 nan 8.280 nan 0.000 0.551 3 N N 1.219 119.489 118.700 -0.716 0.000 2.205 3 N HA -0.120 4.620 4.740 0.000 0.000 0.186 3 N C 0.611 176.021 175.510 -0.165 0.000 1.015 3 N CA 1.251 54.034 53.050 -0.445 0.000 0.862 3 N CB -0.102 38.160 38.487 -0.375 0.000 0.986 3 N HN 0.436 nan 8.380 nan 0.000 0.429 4 D N 0.756 121.086 120.400 -0.117 0.000 2.363 4 D HA 0.036 4.676 4.640 0.000 0.000 0.226 4 D C 0.274 176.563 176.300 -0.017 0.000 1.020 4 D CA 0.216 54.185 54.000 -0.051 0.000 0.892 4 D CB 0.289 41.068 40.800 -0.036 0.000 0.900 4 D HN -0.014 nan 8.370 nan 0.000 0.531 5 V N 1.006 120.919 119.914 -0.002 0.000 2.509 5 V HA 0.430 4.550 4.120 0.000 0.000 0.284 5 V C 0.542 176.657 176.094 0.035 0.000 1.047 5 V CA -0.292 62.025 62.300 0.029 0.000 0.952 5 V CB 1.638 33.495 31.823 0.058 0.000 0.988 5 V HN 0.130 nan 8.190 nan 0.000 0.469 6 T N 0.914 115.490 114.554 0.037 0.000 2.900 6 T HA 0.625 4.975 4.350 0.000 0.000 0.303 6 T C -0.776 173.960 174.700 0.060 0.000 1.142 6 T CA -0.770 61.357 62.100 0.045 0.000 1.007 6 T CB 1.546 70.434 68.868 0.033 0.000 1.156 6 T HN 0.230 nan 8.240 nan 0.000 0.490 7 V N 3.202 123.165 119.914 0.081 0.000 2.508 7 V HA 0.284 4.404 4.120 0.000 0.000 0.281 7 V C -1.617 174.552 176.094 0.125 0.000 1.041 7 V CA -0.995 61.383 62.300 0.130 0.000 1.016 7 V CB -0.111 31.808 31.823 0.159 0.000 0.984 7 V HN 0.823 nan 8.190 nan 0.000 0.478 8 P HA 0.083 nan 4.420 nan 0.000 0.271 8 P C -0.611 176.675 177.300 -0.024 0.000 1.238 8 P CA -0.306 62.779 63.100 -0.025 0.000 0.794 8 P CB 0.327 31.942 31.700 -0.143 0.000 0.959 9 D N -0.345 120.003 120.400 -0.086 0.000 2.312 9 D HA 0.140 4.780 4.640 0.000 0.000 0.252 9 D C -0.554 175.667 176.300 -0.131 0.000 1.150 9 D CA -0.022 53.967 54.000 -0.018 0.000 0.870 9 D CB 0.034 40.826 40.800 -0.013 0.000 1.153 9 D HN 0.152 nan 8.370 nan 0.000 0.457 10 F N 1.971 121.979 119.950 0.097 0.000 2.684 10 F HA 0.164 4.691 4.527 0.000 0.000 0.298 10 F C 2.111 177.991 175.800 0.134 0.000 1.120 10 F CA -0.261 57.849 58.000 0.183 0.000 1.332 10 F CB 0.224 39.315 39.000 0.151 0.000 0.986 10 F HN 0.321 nan 8.300 nan 0.000 0.524 11 S N 0.511 116.294 115.700 0.139 0.000 2.400 11 S HA -0.231 4.239 4.470 0.000 0.000 0.232 11 S C 2.395 176.974 174.600 -0.035 0.000 1.025 11 S CA 1.232 59.464 58.200 0.054 0.000 0.993 11 S CB -0.286 62.919 63.200 0.008 0.000 0.808 11 S HN 0.446 nan 8.310 nan 0.000 0.478 12 A N -0.405 122.313 122.820 -0.170 0.000 2.216 12 A HA 0.018 4.338 4.320 0.000 0.000 0.214 12 A C 1.314 178.523 177.584 -0.624 0.000 1.160 12 A CA 0.977 52.742 52.037 -0.454 0.000 0.725 12 A CB -0.424 18.160 19.000 -0.693 0.000 0.784 12 A HN 0.645 nan 8.150 nan 0.000 0.472 13 Y N -1.779 118.571 120.300 0.084 0.000 2.494 13 Y HA 0.290 4.840 4.550 0.000 0.000 0.271 13 Y C 1.001 176.952 175.900 0.084 0.000 1.113 13 Y CA -0.846 57.314 58.100 0.101 0.000 1.240 13 Y CB 0.084 38.651 38.460 0.179 0.000 1.268 13 Y HN 0.020 nan 8.280 nan 0.000 0.510 14 R N 1.958 122.598 120.500 0.233 0.000 2.758 14 R HA 0.092 4.432 4.340 0.000 0.000 0.263 14 R C 0.191 176.532 176.300 0.070 0.000 1.010 14 R CA 0.069 56.249 56.100 0.133 0.000 1.114 14 R CB 0.380 30.745 30.300 0.108 0.000 0.985 14 R HN 0.146 nan 8.270 nan 0.000 0.439 15 R N 1.505 122.028 120.500 0.038 0.000 2.615 15 R HA -0.065 4.275 4.340 0.000 0.000 0.270 15 R C 1.368 177.664 176.300 -0.006 0.000 1.081 15 R CA -0.258 55.844 56.100 0.005 0.000 1.154 15 R CB 0.445 30.736 30.300 -0.015 0.000 1.063 15 R HN 0.747 nan 8.270 nan 0.000 0.519 16 E N 1.674 121.859 120.200 -0.025 0.000 2.065 16 E HA -0.302 4.048 4.350 0.000 0.000 0.201 16 E C 0.473 177.060 176.600 -0.021 0.000 1.016 16 E CA 1.976 58.360 56.400 -0.027 0.000 0.818 16 E CB 0.066 29.741 29.700 -0.042 0.000 0.749 16 E HN 0.508 nan 8.360 nan 0.000 0.453 17 D N 0.057 120.440 120.400 -0.027 0.000 2.309 17 D HA -0.115 4.525 4.640 0.000 0.000 0.212 17 D C 1.597 177.889 176.300 -0.012 0.000 0.968 17 D CA 1.257 55.244 54.000 -0.021 0.000 0.882 17 D CB 0.293 41.077 40.800 -0.027 0.000 0.918 17 D HN 0.296 nan 8.370 nan 0.000 0.503 18 V N -2.081 117.829 119.914 -0.006 0.000 3.085 18 V HA 0.257 4.377 4.120 0.000 0.000 0.345 18 V C 1.547 177.649 176.094 0.013 0.000 1.397 18 V CA -0.220 62.081 62.300 0.001 0.000 1.165 18 V CB 0.417 32.238 31.823 -0.002 0.000 1.153 18 V HN -0.172 nan 8.190 nan 0.000 0.495 19 M N 1.803 121.409 119.600 0.011 0.000 2.254 19 M HA 0.196 4.676 4.480 0.000 0.000 0.265 19 M C 0.814 177.124 176.300 0.017 0.000 1.066 19 M CA 1.355 56.666 55.300 0.018 0.000 1.123 19 M CB -0.192 32.412 32.600 0.007 0.000 1.388 19 M HN 0.579 nan 8.290 nan 0.000 0.425 20 D N 0.017 120.423 120.400 0.009 0.000 2.339 20 D HA 0.378 5.018 4.640 0.000 0.000 0.241 20 D C 0.820 177.126 176.300 0.011 0.000 1.183 20 D CA 0.299 54.304 54.000 0.008 0.000 0.859 20 D CB 1.147 41.948 40.800 0.003 0.000 1.067 20 D HN 0.292 nan 8.370 nan 0.000 0.484 21 A N 3.013 125.842 122.820 0.015 0.000 2.225 21 A HA -0.068 4.252 4.320 0.000 0.000 0.215 21 A C 1.650 179.241 177.584 0.011 0.000 1.164 21 A CA 1.551 53.598 52.037 0.016 0.000 0.710 21 A CB -0.529 18.483 19.000 0.021 0.000 0.780 21 A HN 0.643 nan 8.150 nan 0.000 0.473 22 T N -4.673 109.886 114.554 0.008 0.000 3.085 22 T HA 0.266 4.616 4.350 0.000 0.000 0.264 22 T C 0.325 175.027 174.700 0.004 0.000 1.019 22 T CA 0.266 62.370 62.100 0.006 0.000 0.910 22 T CB 0.019 68.890 68.868 0.004 0.000 1.059 22 T HN 0.081 nan 8.240 nan 0.000 0.542 23 T N 2.173 116.728 114.554 0.003 0.000 2.855 23 T HA 0.565 4.915 4.350 0.000 0.000 0.281 23 T C -0.139 174.562 174.700 0.001 0.000 1.007 23 T CA -0.501 61.600 62.100 0.001 0.000 1.009 23 T CB 1.713 70.581 68.868 -0.001 0.000 0.983 23 T HN 0.276 nan 8.240 nan 0.000 0.455 24 S N 1.393 117.093 115.700 -0.000 0.000 2.533 24 S HA 0.084 4.554 4.470 0.000 0.000 0.282 24 S C 1.487 176.085 174.600 -0.003 0.000 1.304 24 S CA -0.259 57.941 58.200 -0.001 0.000 1.063 24 S CB 0.209 63.409 63.200 -0.000 0.000 0.881 24 S HN 0.787 nan 8.310 nan 0.000 0.493 25 S N 4.253 119.951 115.700 -0.004 0.000 2.528 25 S HA 0.016 4.486 4.470 0.000 0.000 0.219 25 S C 1.486 176.082 174.600 -0.008 0.000 0.985 25 S CA -0.203 57.992 58.200 -0.007 0.000 0.914 25 S CB -0.110 63.084 63.200 -0.009 0.000 0.776 25 S HN 0.758 nan 8.310 nan 0.000 0.526 26 Q N 2.256 122.052 119.800 -0.005 0.000 2.079 26 Q HA -0.085 4.255 4.340 0.000 0.000 0.200 26 Q C 2.537 178.536 176.000 -0.002 0.000 0.974 26 Q CA 2.144 57.945 55.803 -0.003 0.000 0.840 26 Q CB -1.613 27.124 28.738 -0.001 0.000 0.898 26 Q HN 0.893 nan 8.270 nan 0.000 0.430 27 T N -0.866 113.687 114.554 -0.002 0.000 2.778 27 T HA -0.135 4.215 4.350 0.000 0.000 0.269 27 T C 1.860 176.558 174.700 -0.003 0.000 1.050 27 T CA 1.703 63.802 62.100 -0.001 0.000 1.137 27 T CB -0.323 68.544 68.868 -0.002 0.000 0.860 27 T HN 0.307 nan 8.240 nan 0.000 0.468 28 S N 0.774 116.470 115.700 -0.007 0.000 2.540 28 S HA 0.192 4.662 4.470 0.000 0.000 0.218 28 S C 2.025 176.618 174.600 -0.011 0.000 0.977 28 S CA 0.333 58.527 58.200 -0.010 0.000 0.918 28 S CB -0.172 63.018 63.200 -0.016 0.000 0.806 28 S HN 0.703 nan 8.310 nan 0.000 0.496 29 S N 2.621 118.315 115.700 -0.009 0.000 2.368 29 S HA -0.127 4.343 4.470 0.000 0.000 0.225 29 S C 1.637 176.230 174.600 -0.010 0.000 1.030 29 S CA 0.984 59.176 58.200 -0.014 0.000 0.999 29 S CB -0.719 62.475 63.200 -0.010 0.000 0.844 29 S HN 0.661 nan 8.310 nan 0.000 0.459 30 E N 1.092 121.295 120.200 0.005 0.000 2.204 30 E HA -0.125 4.225 4.350 0.000 0.000 0.194 30 E C 1.445 178.059 176.600 0.022 0.000 0.989 30 E CA 1.150 57.562 56.400 0.019 0.000 0.824 30 E CB -0.262 29.455 29.700 0.027 0.000 0.756 30 E HN 0.564 nan 8.360 nan 0.000 0.477 31 D N 0.651 121.060 120.400 0.015 0.000 2.091 31 D HA -0.060 4.580 4.640 0.000 0.000 0.199 31 D C 1.949 178.267 176.300 0.031 0.000 0.980 31 D CA 0.906 54.920 54.000 0.023 0.000 0.831 31 D CB 0.067 40.868 40.800 0.002 0.000 0.987 31 D HN 0.009 nan 8.370 nan 0.000 0.460 32 R N 0.254 120.753 120.500 -0.002 0.000 2.092 32 R HA -0.010 4.330 4.340 0.000 0.000 0.231 32 R C 2.138 178.417 176.300 -0.035 0.000 1.119 32 R CA 0.953 57.050 56.100 -0.006 0.000 0.970 32 R CB 0.031 30.311 30.300 -0.033 0.000 0.864 32 R HN 0.128 nan 8.270 nan 0.000 0.440 33 K N -0.366 119.969 120.400 -0.107 0.000 2.116 33 K HA 0.001 4.321 4.320 0.000 0.000 0.203 33 K C 2.177 178.646 176.600 -0.217 0.000 1.052 33 K CA 1.050 57.145 56.287 -0.320 0.000 0.952 33 K CB -0.114 32.215 32.500 -0.285 0.000 0.729 33 K HN 0.250 nan 8.250 nan 0.000 0.446 34 G N 1.054 109.854 108.800 0.000 0.000 2.442 34 G HA2 -0.282 3.678 3.960 0.000 0.000 0.219 34 G HA3 -0.282 3.678 3.960 0.000 0.000 0.219 34 G C 1.316 176.281 174.900 0.109 0.000 1.141 34 G CA 0.579 45.735 45.100 0.093 0.000 0.763 34 G HN 0.221 nan 8.290 nan 0.000 0.554 35 F N 2.064 121.995 119.950 -0.031 0.000 2.060 35 F HA -0.031 4.496 4.527 0.000 0.000 0.295 35 F C 2.947 178.739 175.800 -0.012 0.000 1.120 35 F CA 1.866 59.856 58.000 -0.017 0.000 1.205 35 F CB -0.441 38.542 39.000 -0.028 0.000 0.986 35 F HN 0.145 nan 8.300 nan 0.000 0.470 36 S N -0.543 115.134 115.700 -0.038 0.000 2.370 36 S HA -0.228 4.242 4.470 0.000 0.000 0.226 36 S C 1.981 176.548 174.600 -0.055 0.000 1.033 36 S CA 1.552 59.675 58.200 -0.128 0.000 1.011 36 S CB -0.878 62.261 63.200 -0.101 0.000 0.852 36 S HN 0.542 nan 8.310 nan 0.000 0.457 37 Y N 0.472 120.731 120.300 -0.069 0.000 2.293 37 Y HA -0.073 4.477 4.550 0.000 0.000 0.291 37 Y C 2.352 178.191 175.900 -0.102 0.000 1.137 37 Y CA 0.138 58.200 58.100 -0.064 0.000 1.202 37 Y CB -0.121 38.322 38.460 -0.028 0.000 0.990 37 Y HN 0.211 nan 8.280 nan 0.000 0.537 38 L N -0.458 120.770 121.223 0.009 0.000 2.093 38 L HA -0.146 4.194 4.340 0.000 0.000 0.208 38 L C 2.051 178.834 176.870 -0.146 0.000 1.085 38 L CA 1.293 56.087 54.840 -0.076 0.000 0.755 38 L CB -0.739 41.248 42.059 -0.120 0.000 0.904 38 L HN -0.041 nan 8.230 nan 0.000 0.435 39 V N -0.666 119.094 119.914 -0.256 0.000 2.295 39 V HA -0.301 3.819 4.120 0.000 0.000 0.246 39 V C 2.492 178.526 176.094 -0.100 0.000 1.049 39 V CA 2.267 64.430 62.300 -0.228 0.000 1.024 39 V CB -0.983 30.669 31.823 -0.285 0.000 0.648 39 V HN 0.535 nan 8.190 nan 0.000 0.447 40 T N 0.399 114.924 114.554 -0.047 0.000 2.652 40 T HA -0.202 4.148 4.350 0.000 0.000 0.267 40 T C 2.045 176.731 174.700 -0.024 0.000 1.039 40 T CA 1.795 63.890 62.100 -0.009 0.000 1.153 40 T CB -0.506 68.391 68.868 0.048 0.000 0.863 40 T HN 0.572 nan 8.240 nan 0.000 0.428 41 A N 1.040 123.844 122.820 -0.026 0.000 1.978 41 A HA -0.146 4.174 4.320 0.000 0.000 0.220 41 A C 2.513 180.078 177.584 -0.032 0.000 1.170 41 A CA 2.134 54.151 52.037 -0.033 0.000 0.636 41 A CB -1.148 17.834 19.000 -0.030 0.000 0.810 41 A HN 0.505 nan 8.150 nan 0.000 0.448 42 T N 0.014 114.544 114.554 -0.041 0.000 2.857 42 T HA 0.079 4.429 4.350 0.000 0.000 0.266 42 T C 2.206 176.889 174.700 -0.029 0.000 1.048 42 T CA 1.250 63.326 62.100 -0.040 0.000 1.139 42 T CB -0.342 68.492 68.868 -0.057 0.000 0.874 42 T HN 0.595 nan 8.240 nan 0.000 0.455 43 A N 0.742 123.544 122.820 -0.029 0.000 1.902 43 A HA -0.118 4.202 4.320 0.000 0.000 0.217 43 A C 2.667 180.247 177.584 -0.008 0.000 1.181 43 A CA 1.416 53.444 52.037 -0.016 0.000 0.623 43 A CB -1.315 17.676 19.000 -0.016 0.000 0.818 43 A HN 0.626 nan 8.150 nan 0.000 0.443 44 C N -1.197 118.096 119.300 -0.012 0.000 2.429 44 C HA -0.069 4.391 4.460 0.000 0.000 0.277 44 C C 2.729 177.720 174.990 0.003 0.000 1.262 44 C CA 1.067 60.080 59.018 -0.009 0.000 1.733 44 C CB -1.289 26.440 27.740 -0.019 0.000 2.010 44 C HN 0.464 nan 8.230 nan 0.000 0.483 45 V N 1.410 121.325 119.914 0.001 0.000 2.358 45 V HA -0.190 3.930 4.120 0.000 0.000 0.246 45 V C 2.718 178.838 176.094 0.044 0.000 1.047 45 V CA 2.185 64.494 62.300 0.016 0.000 1.035 45 V CB -1.275 30.547 31.823 -0.002 0.000 0.658 45 V HN 0.596 nan 8.190 nan 0.000 0.452 46 A N -0.309 122.527 122.820 0.027 0.000 1.933 46 A HA -0.207 4.113 4.320 0.000 0.000 0.218 46 A C 2.394 180.034 177.584 0.094 0.000 1.175 46 A CA 2.462 54.529 52.037 0.050 0.000 0.628 46 A CB -0.852 18.157 19.000 0.015 0.000 0.814 46 A HN 0.501 nan 8.150 nan 0.000 0.444 47 T N 0.011 114.595 114.554 0.050 0.000 2.812 47 T HA 0.093 4.443 4.350 0.000 0.000 0.264 47 T C 2.210 176.926 174.700 0.026 0.000 1.042 47 T CA 1.248 63.367 62.100 0.032 0.000 1.140 47 T CB -0.348 68.525 68.868 0.008 0.000 0.870 47 T HN 0.564 nan 8.240 nan 0.000 0.445 48 A N 0.436 123.276 122.820 0.033 0.000 2.019 48 A HA -0.082 4.238 4.320 0.000 0.000 0.219 48 A C 2.043 179.642 177.584 0.026 0.000 1.164 48 A CA 1.341 53.389 52.037 0.017 0.000 0.644 48 A CB -0.847 18.165 19.000 0.020 0.000 0.805 48 A HN 0.627 nan 8.150 nan 0.000 0.449 49 Y N 0.407 120.686 120.300 -0.036 0.000 2.184 49 Y HA 0.028 4.578 4.550 0.000 0.000 0.290 49 Y C 2.574 178.446 175.900 -0.047 0.000 1.129 49 Y CA 1.175 59.253 58.100 -0.037 0.000 1.144 49 Y CB -0.526 37.915 38.460 -0.031 0.000 0.995 49 Y HN 0.278 nan 8.280 nan 0.000 0.513 50 A N 0.726 123.507 122.820 -0.066 0.000 1.898 50 A HA -0.080 4.240 4.320 0.000 0.000 0.216 50 A C 2.408 179.865 177.584 -0.211 0.000 1.181 50 A CA 1.881 53.822 52.037 -0.160 0.000 0.620 50 A CB -1.514 17.478 19.000 -0.014 0.000 0.819 50 A HN 0.620 nan 8.150 nan 0.000 0.442 51 A N -0.038 122.696 122.820 -0.145 0.000 1.877 51 A HA -0.166 4.154 4.320 0.000 0.000 0.216 51 A C 2.176 179.650 177.584 -0.182 0.000 1.186 51 A CA 2.037 53.986 52.037 -0.146 0.000 0.620 51 A CB -0.472 18.474 19.000 -0.090 0.000 0.822 51 A HN 0.394 nan 8.150 nan 0.000 0.443 52 K N 0.385 120.678 120.400 -0.179 0.000 2.074 52 K HA -0.205 4.115 4.320 0.000 0.000 0.209 52 K C 1.588 178.051 176.600 -0.228 0.000 1.048 52 K CA 1.974 58.156 56.287 -0.176 0.000 0.926 52 K CB -0.569 31.840 32.500 -0.152 0.000 0.713 52 K HN 0.525 nan 8.250 nan 0.000 0.444 53 N N 0.499 119.001 118.700 -0.330 0.000 2.080 53 N HA -0.124 4.616 4.740 0.000 0.000 0.189 53 N C 2.019 177.353 175.510 -0.293 0.000 1.036 53 N CA 1.385 54.243 53.050 -0.319 0.000 0.846 53 N CB -0.343 37.888 38.487 -0.426 0.000 1.015 53 N HN -0.009 nan 8.380 nan 0.000 0.423 54 V N 1.431 121.134 119.914 -0.351 0.000 2.332 54 V HA -0.171 3.949 4.120 0.000 0.000 0.248 54 V C 2.514 178.254 176.094 -0.590 0.000 1.055 54 V CA 1.210 63.184 62.300 -0.543 0.000 1.038 54 V CB -0.466 31.023 31.823 -0.555 0.000 0.651 54 V HN 0.058 nan 8.190 nan 0.000 0.450 55 V N -0.353 119.356 119.914 -0.341 0.000 2.358 55 V HA -0.255 3.865 4.120 0.000 0.000 0.246 55 V C 2.560 178.588 176.094 -0.110 0.000 1.047 55 V CA 2.560 64.746 62.300 -0.190 0.000 1.035 55 V CB -0.868 30.886 31.823 -0.115 0.000 0.658 55 V HN 0.615 nan 8.190 nan 0.000 0.452 56 T N -0.412 114.067 114.554 -0.125 0.000 2.720 56 T HA -0.268 4.082 4.350 0.000 0.000 0.268 56 T C 1.919 176.599 174.700 -0.033 0.000 1.037 56 T CA 1.804 63.861 62.100 -0.072 0.000 1.144 56 T CB -0.235 68.581 68.868 -0.087 0.000 0.864 56 T HN 0.572 nan 8.240 nan 0.000 0.444 57 Q N -0.023 119.739 119.800 -0.063 0.000 2.020 57 Q HA -0.013 4.327 4.340 0.000 0.000 0.202 57 Q C 2.175 178.307 176.000 0.219 0.000 0.982 57 Q CA 1.472 57.297 55.803 0.036 0.000 0.838 57 Q CB -0.358 28.376 28.738 -0.006 0.000 0.899 57 Q HN 0.562 nan 8.270 nan 0.000 0.423 58 F N 0.406 120.337 119.950 -0.033 0.000 2.102 58 F HA -0.238 4.289 4.527 0.000 0.000 0.298 58 F C 2.275 178.059 175.800 -0.026 0.000 1.105 58 F CA 0.040 58.023 58.000 -0.028 0.000 1.239 58 F CB -0.106 38.878 39.000 -0.027 0.000 0.991 58 F HN 0.114 nan 8.300 nan 0.000 0.474 59 I N 0.633 121.304 120.570 0.168 0.000 2.163 59 I HA -0.294 3.876 4.170 0.000 0.000 0.243 59 I C 2.656 178.804 176.117 0.052 0.000 1.085 59 I CA 1.984 63.331 61.300 0.079 0.000 1.347 59 I CB -1.499 36.524 38.000 0.038 0.000 1.044 59 I HN 0.143 nan 8.210 nan 0.000 0.408 60 S N 0.434 116.165 115.700 0.050 0.000 2.515 60 S HA -0.098 4.372 4.470 0.000 0.000 0.231 60 S C 1.994 176.611 174.600 0.029 0.000 0.987 60 S CA 0.902 59.120 58.200 0.030 0.000 0.936 60 S CB -0.681 62.532 63.200 0.021 0.000 0.766 60 S HN 0.558 nan 8.310 nan 0.000 0.528 61 S N 1.378 117.106 115.700 0.047 0.000 2.507 61 S HA 0.136 4.606 4.470 0.000 0.000 0.235 61 S C 1.504 176.103 174.600 -0.003 0.000 0.988 61 S CA 0.445 58.657 58.200 0.021 0.000 0.944 61 S CB -0.666 62.540 63.200 0.010 0.000 0.762 61 S HN 0.588 nan 8.310 nan 0.000 0.526 62 L N 1.886 123.110 121.223 0.002 0.000 2.567 62 L HA 0.227 4.567 4.340 0.000 0.000 0.225 62 L C 1.156 178.019 176.870 -0.012 0.000 1.119 62 L CA 0.010 54.843 54.840 -0.010 0.000 0.871 62 L CB -0.082 41.972 42.059 -0.008 0.000 1.036 62 L HN 0.421 nan 8.230 nan 0.000 0.459 63 S N -0.144 115.552 115.700 -0.008 0.000 2.707 63 S HA 0.601 5.071 4.470 0.000 0.000 0.276 63 S C 0.455 175.045 174.600 -0.016 0.000 1.179 63 S CA -0.603 57.590 58.200 -0.012 0.000 0.992 63 S CB 1.473 64.668 63.200 -0.008 0.000 1.030 63 S HN 0.103 nan 8.310 nan 0.000 0.554 64 A N 1.923 124.731 122.820 -0.021 0.000 2.591 64 A HA 0.371 4.691 4.320 0.000 0.000 0.244 64 A C 0.892 178.464 177.584 -0.019 0.000 1.031 64 A CA 0.182 52.204 52.037 -0.025 0.000 0.767 64 A CB -1.134 17.849 19.000 -0.028 0.000 0.942 64 A HN 1.343 nan 8.150 nan 0.000 0.514 65 S N 2.330 118.017 115.700 -0.022 0.000 2.617 65 S HA 0.555 5.025 4.470 0.000 0.000 0.269 65 S C 1.463 176.053 174.600 -0.016 0.000 1.292 65 S CA -0.244 57.946 58.200 -0.017 0.000 1.010 65 S CB 1.339 64.527 63.200 -0.019 0.000 0.944 65 S HN 1.775 nan 8.310 nan 0.000 0.536 66 A N 1.848 124.661 122.820 -0.011 0.000 1.940 66 A HA -0.277 4.043 4.320 0.000 0.000 0.221 66 A C 1.959 179.537 177.584 -0.011 0.000 1.190 66 A CA 2.240 54.272 52.037 -0.009 0.000 0.647 66 A CB -1.387 17.609 19.000 -0.006 0.000 0.821 66 A HN 1.026 nan 8.150 nan 0.000 0.457 67 D N -0.292 120.100 120.400 -0.014 0.000 2.144 67 D HA -0.106 4.534 4.640 0.000 0.000 0.199 67 D C 1.850 178.137 176.300 -0.021 0.000 0.984 67 D CA 1.641 55.632 54.000 -0.015 0.000 0.834 67 D CB -0.815 39.975 40.800 -0.017 0.000 0.955 67 D HN 0.293 nan 8.370 nan 0.000 0.465 68 V N 1.145 121.042 119.914 -0.027 0.000 2.323 68 V HA -0.164 3.956 4.120 0.000 0.000 0.244 68 V C 2.873 178.947 176.094 -0.033 0.000 1.041 68 V CA 0.961 63.238 62.300 -0.038 0.000 1.025 68 V CB -0.532 31.265 31.823 -0.043 0.000 0.656 68 V HN 0.170 nan 8.190 nan 0.000 0.451 69 L N 0.339 121.549 121.223 -0.022 0.000 2.127 69 L HA -0.174 4.166 4.340 0.000 0.000 0.211 69 L C 2.657 179.526 176.870 -0.003 0.000 1.089 69 L CA 1.371 56.203 54.840 -0.012 0.000 0.757 69 L CB -0.778 41.277 42.059 -0.007 0.000 0.899 69 L HN 0.384 nan 8.230 nan 0.000 0.434 70 A N -0.117 122.700 122.820 -0.005 0.000 2.076 70 A HA -0.119 4.201 4.320 0.000 0.000 0.220 70 A C 1.968 179.559 177.584 0.011 0.000 1.160 70 A CA 1.310 53.349 52.037 0.003 0.000 0.653 70 A CB -0.416 18.584 19.000 -0.001 0.000 0.801 70 A HN 0.471 nan 8.150 nan 0.000 0.455 71 L N -1.064 120.159 121.223 -0.001 0.000 2.769 71 L HA 0.118 4.458 4.340 0.000 0.000 0.240 71 L C 2.192 179.066 176.870 0.005 0.000 1.163 71 L CA 0.481 55.323 54.840 0.003 0.000 0.962 71 L CB 0.059 42.096 42.059 -0.037 0.000 1.258 71 L HN 0.410 nan 8.230 nan 0.000 0.513 72 S N 1.511 117.224 115.700 0.022 0.000 2.359 72 S HA -0.135 4.335 4.470 0.000 0.000 0.223 72 S C 0.876 175.615 174.600 0.231 0.000 1.039 72 S CA 1.271 59.500 58.200 0.048 0.000 1.042 72 S CB 0.104 63.329 63.200 0.041 0.000 0.915 72 S HN 0.556 nan 8.310 nan 0.000 0.439 73 K N -0.222 120.319 120.400 0.236 0.000 2.435 73 K HA 0.643 4.963 4.320 0.000 0.000 0.251 73 K C -1.161 175.528 176.600 0.150 0.000 0.954 73 K CA -0.920 55.543 56.287 0.292 0.000 0.820 73 K CB 1.743 34.312 32.500 0.116 0.000 1.292 73 K HN 0.320 nan 8.250 nan 0.000 0.436 74 I N 1.193 121.767 120.570 0.007 0.000 2.569 74 I HA 0.246 4.416 4.170 0.000 0.000 0.296 74 I C -1.165 174.823 176.117 -0.215 0.000 1.028 74 I CA -0.731 60.521 61.300 -0.079 0.000 1.082 74 I CB 2.012 39.976 38.000 -0.061 0.000 1.264 74 I HN 0.903 nan 8.210 nan 0.000 0.429 75 E N 7.853 127.941 120.200 -0.187 0.000 2.129 75 E HA 0.513 4.863 4.350 0.000 0.000 0.268 75 E C -1.462 174.968 176.600 -0.283 0.000 0.900 75 E CA -0.692 55.574 56.400 -0.224 0.000 0.755 75 E CB 1.707 31.320 29.700 -0.146 0.000 1.117 75 E HN 0.515 nan 8.360 nan 0.000 0.410 76 I N 2.852 123.186 120.570 -0.393 0.000 2.412 76 I HA 0.252 4.422 4.170 0.000 0.000 0.296 76 I C 0.122 176.047 176.117 -0.320 0.000 0.987 76 I CA -1.074 59.933 61.300 -0.488 0.000 1.180 76 I CB 1.714 39.220 38.000 -0.824 0.000 1.340 76 I HN 0.506 nan 8.210 nan 0.000 0.455 77 K N 6.088 126.366 120.400 -0.204 0.000 2.250 77 K HA 0.299 4.619 4.320 0.000 0.000 0.285 77 K C 0.845 177.384 176.600 -0.101 0.000 1.097 77 K CA -0.338 55.882 56.287 -0.112 0.000 0.913 77 K CB 0.579 33.059 32.500 -0.034 0.000 1.179 77 K HN 0.664 nan 8.250 nan 0.000 0.462 78 L N 2.257 123.369 121.223 -0.186 0.000 2.129 78 L HA -0.252 4.088 4.340 0.000 0.000 0.212 78 L C 1.871 178.794 176.870 0.088 0.000 1.087 78 L CA 1.112 55.805 54.840 -0.245 0.000 0.757 78 L CB -0.416 41.449 42.059 -0.323 0.000 0.896 78 L HN 0.631 nan 8.230 nan 0.000 0.434 79 S N -0.709 115.040 115.700 0.083 0.000 2.419 79 S HA -0.222 4.248 4.470 0.000 0.000 0.235 79 S C 1.670 176.351 174.600 0.135 0.000 1.019 79 S CA 1.470 59.742 58.200 0.120 0.000 0.982 79 S CB -0.312 62.935 63.200 0.078 0.000 0.789 79 S HN 0.542 nan 8.310 nan 0.000 0.490 80 D N 0.792 121.268 120.400 0.126 0.000 2.347 80 D HA 0.018 4.658 4.640 0.000 0.000 0.213 80 D C 0.074 176.491 176.300 0.195 0.000 0.985 80 D CA 0.317 54.405 54.000 0.146 0.000 0.879 80 D CB 0.137 41.025 40.800 0.147 0.000 0.919 80 D HN 0.324 nan 8.370 nan 0.000 0.526 81 I N 3.383 124.106 120.570 0.255 0.000 2.354 81 I HA 0.251 4.421 4.170 0.000 0.000 0.286 81 I C -2.206 174.172 176.117 0.434 0.000 1.007 81 I CA -1.956 59.552 61.300 0.347 0.000 1.167 81 I CB 2.025 40.291 38.000 0.444 0.000 1.320 81 I HN -0.161 nan 8.210 nan 0.000 0.458 82 P HA 0.222 nan 4.420 nan 0.000 0.279 82 P C -0.533 176.945 177.300 0.296 0.000 1.252 82 P CA -0.495 62.810 63.100 0.341 0.000 0.811 82 P CB 1.014 32.812 31.700 0.162 0.000 1.035 83 E N -0.233 119.931 120.200 -0.060 0.000 2.404 83 E HA 0.266 4.616 4.350 0.000 0.000 0.261 83 E C 1.059 177.580 176.600 -0.132 0.000 1.074 83 E CA 0.633 56.790 56.400 -0.406 0.000 0.917 83 E CB -0.201 29.101 29.700 -0.664 0.000 0.965 83 E HN 0.811 nan 8.360 nan 0.000 0.433 84 G N 2.088 110.823 108.800 -0.108 0.000 2.162 84 G HA2 -0.245 3.715 3.960 0.000 0.000 0.260 84 G HA3 -0.245 3.715 3.960 0.000 0.000 0.260 84 G C -0.146 174.745 174.900 -0.015 0.000 0.976 84 G CA 0.201 45.266 45.100 -0.059 0.000 0.655 84 G HN 0.278 nan 8.290 nan 0.000 0.533 85 K N 0.097 120.518 120.400 0.034 0.000 2.541 85 K HA 0.373 4.693 4.320 0.000 0.000 0.250 85 K C -0.695 175.963 176.600 0.097 0.000 0.950 85 K CA -0.995 55.322 56.287 0.050 0.000 0.805 85 K CB 1.499 34.035 32.500 0.060 0.000 1.166 85 K HN 0.210 nan 8.250 nan 0.000 0.430 86 N N 1.307 120.034 118.700 0.044 0.000 2.472 86 N HA 0.294 5.034 4.740 0.000 0.000 0.277 86 N C -1.054 174.481 175.510 0.041 0.000 1.081 86 N CA -0.256 52.829 53.050 0.058 0.000 0.973 86 N CB 0.849 39.309 38.487 -0.044 0.000 1.105 86 N HN 0.179 nan 8.380 nan 0.000 0.470 87 V N 1.675 121.648 119.914 0.098 0.000 2.604 87 V HA 0.807 4.927 4.120 0.000 0.000 0.305 87 V C -0.283 175.799 176.094 -0.019 0.000 1.043 87 V CA -1.016 61.270 62.300 -0.024 0.000 0.888 87 V CB 1.255 33.065 31.823 -0.021 0.000 0.995 87 V HN 0.850 nan 8.190 nan 0.000 0.429 88 A N 4.352 127.075 122.820 -0.162 0.000 2.331 88 A HA 0.962 5.282 4.320 0.000 0.000 0.320 88 A C -1.207 176.205 177.584 -0.287 0.000 1.138 88 A CA -0.311 51.770 52.037 0.074 0.000 0.790 88 A CB 0.793 20.036 19.000 0.407 0.000 1.206 88 A HN 0.588 nan 8.150 nan 0.000 0.470 89 F N 0.436 120.461 119.950 0.124 0.000 2.618 89 F HA 0.566 5.093 4.527 0.000 0.000 0.332 89 F C 0.495 176.337 175.800 0.071 0.000 1.061 89 F CA -0.878 57.167 58.000 0.076 0.000 0.974 89 F CB 1.856 40.883 39.000 0.044 0.000 1.310 89 F HN 0.506 nan 8.300 nan 0.000 0.491 90 K N 1.296 121.857 120.400 0.269 0.000 2.267 90 K HA 0.244 4.564 4.320 0.000 0.000 0.282 90 K C -1.912 174.834 176.600 0.244 0.000 1.078 90 K CA -0.295 56.099 56.287 0.179 0.000 0.903 90 K CB 0.584 33.148 32.500 0.107 0.000 1.111 90 K HN 0.695 nan 8.250 nan 0.000 0.475 91 W N 5.948 127.240 121.300 -0.014 0.000 2.647 91 W HA 0.311 4.971 4.660 0.000 0.000 0.328 91 W C -0.688 175.793 176.519 -0.063 0.000 1.018 91 W CA -0.640 56.679 57.345 -0.043 0.000 1.245 91 W CB 0.774 30.196 29.460 -0.064 0.000 1.356 91 W HN 0.762 nan 8.180 nan 0.000 0.443 92 R N 4.721 124.925 120.500 -0.493 0.000 3.267 92 R HA -0.191 4.149 4.340 0.000 0.000 0.254 92 R C 1.185 177.300 176.300 -0.308 0.000 0.993 92 R CA 1.172 56.938 56.100 -0.556 0.000 0.670 92 R CB -1.664 28.030 30.300 -1.009 0.000 1.125 92 R HN 1.426 nan 8.270 nan 0.000 0.434 93 G N -0.538 108.158 108.800 -0.173 0.000 2.270 93 G HA2 -0.415 3.545 3.960 0.000 0.000 0.268 93 G HA3 -0.415 3.545 3.960 0.000 0.000 0.268 93 G C 0.194 175.035 174.900 -0.098 0.000 0.982 93 G CA 1.412 46.443 45.100 -0.115 0.000 0.628 93 G HN 0.447 nan 8.290 nan 0.000 0.544 94 K N 0.615 120.948 120.400 -0.112 0.000 2.208 94 K HA 0.551 4.871 4.320 0.000 0.000 0.247 94 K C -2.753 173.811 176.600 -0.060 0.000 0.953 94 K CA -2.330 53.898 56.287 -0.098 0.000 0.837 94 K CB 1.922 34.346 32.500 -0.127 0.000 1.131 94 K HN -0.080 nan 8.250 nan 0.000 0.431 95 P HA 0.008 nan 4.420 nan 0.000 0.268 95 P C -1.306 175.856 177.300 -0.229 0.000 1.205 95 P CA -0.279 62.718 63.100 -0.171 0.000 0.771 95 P CB 0.438 31.953 31.700 -0.308 0.000 0.858 96 L N 4.805 125.982 121.223 -0.077 0.000 2.342 96 L HA 0.506 4.846 4.340 0.000 0.000 0.276 96 L C -1.456 175.505 176.870 0.152 0.000 0.997 96 L CA -0.478 54.353 54.840 -0.015 0.000 0.838 96 L CB 0.099 42.219 42.059 0.101 0.000 1.224 96 L HN 0.084 nan 8.230 nan 0.000 0.416 97 F N 4.965 124.941 119.950 0.043 0.000 2.404 97 F HA 0.555 5.082 4.527 0.000 0.000 0.345 97 F C 0.229 176.103 175.800 0.124 0.000 1.110 97 F CA -0.894 57.155 58.000 0.082 0.000 1.130 97 F CB 1.580 40.569 39.000 -0.019 0.000 1.129 97 F HN 0.106 nan 8.300 nan 0.000 0.500 98 V N 4.690 124.869 119.914 0.440 0.000 2.439 98 V HA 0.380 4.500 4.120 0.000 0.000 0.277 98 V C -0.202 176.145 176.094 0.421 0.000 1.008 98 V CA -0.899 61.617 62.300 0.360 0.000 0.846 98 V CB 1.326 33.326 31.823 0.296 0.000 1.031 98 V HN 0.710 nan 8.190 nan 0.000 0.441 99 R N 2.439 123.207 120.500 0.446 0.000 2.532 99 R HA 0.480 4.820 4.340 0.000 0.000 0.295 99 R C -0.542 176.092 176.300 0.555 0.000 0.968 99 R CA -0.646 55.707 56.100 0.421 0.000 0.916 99 R CB 1.140 31.617 30.300 0.294 0.000 1.124 99 R HN 0.848 nan 8.270 nan 0.000 0.463 100 H N 4.679 123.929 119.070 0.300 0.000 2.872 100 H HA 0.209 4.765 4.556 0.000 0.000 0.273 100 H C -0.399 174.848 175.328 -0.136 0.000 1.205 100 H CA -0.625 55.361 56.048 -0.103 0.000 1.342 100 H CB 0.391 30.054 29.762 -0.164 0.000 1.469 100 H HN 0.354 nan 8.280 nan 0.000 0.487 101 R N 2.755 123.250 120.500 -0.009 0.000 2.389 101 R HA 0.055 4.395 4.340 0.000 0.000 0.295 101 R C 0.437 176.607 176.300 -0.216 0.000 1.075 101 R CA -0.193 55.864 56.100 -0.071 0.000 1.005 101 R CB 0.841 31.143 30.300 0.003 0.000 0.987 101 R HN 0.618 nan 8.270 nan 0.000 0.452 102 T N -0.107 114.331 114.554 -0.193 0.000 2.868 102 T HA 0.015 4.365 4.350 0.000 0.000 0.292 102 T C 1.229 175.844 174.700 -0.143 0.000 1.028 102 T CA -0.915 61.056 62.100 -0.214 0.000 1.059 102 T CB 1.058 69.830 68.868 -0.160 0.000 0.991 102 T HN 0.415 nan 8.240 nan 0.000 0.531 103 Q N 0.655 120.374 119.800 -0.135 0.000 2.368 103 Q HA -0.079 4.261 4.340 0.000 0.000 0.210 103 Q C 2.403 178.366 176.000 -0.063 0.000 0.982 103 Q CA 1.578 57.327 55.803 -0.091 0.000 0.884 103 Q CB -1.146 27.543 28.738 -0.082 0.000 0.933 103 Q HN 0.907 nan 8.270 nan 0.000 0.460 104 A N 1.347 124.127 122.820 -0.067 0.000 1.872 104 A HA -0.162 4.158 4.320 0.000 0.000 0.214 104 A C 2.016 179.581 177.584 -0.032 0.000 1.187 104 A CA 1.181 53.190 52.037 -0.047 0.000 0.614 104 A CB -0.299 18.669 19.000 -0.052 0.000 0.826 104 A HN 0.365 nan 8.150 nan 0.000 0.442 105 E N -0.101 120.077 120.200 -0.037 0.000 2.106 105 E HA -0.105 4.245 4.350 0.000 0.000 0.192 105 E C 1.765 178.370 176.600 0.008 0.000 0.984 105 E CA 1.080 57.472 56.400 -0.013 0.000 0.806 105 E CB -0.321 29.368 29.700 -0.018 0.000 0.750 105 E HN 0.700 nan 8.360 nan 0.000 0.458 106 I N 1.926 122.491 120.570 -0.008 0.000 2.567 106 I HA -0.232 3.938 4.170 0.000 0.000 0.257 106 I C 1.728 177.855 176.117 0.016 0.000 1.184 106 I CA 0.506 61.808 61.300 0.003 0.000 1.451 106 I CB -0.389 37.599 38.000 -0.020 0.000 1.089 106 I HN 0.090 nan 8.210 nan 0.000 0.441 107 N N 0.831 119.538 118.700 0.012 0.000 2.148 107 N HA -0.185 4.555 4.740 0.000 0.000 0.186 107 N C 1.884 177.421 175.510 0.045 0.000 1.031 107 N CA 0.922 53.986 53.050 0.023 0.000 0.848 107 N CB -0.500 37.991 38.487 0.007 0.000 1.005 107 N HN 0.263 nan 8.380 nan 0.000 0.427 108 Q N 1.405 121.229 119.800 0.039 0.000 2.248 108 Q HA -0.198 4.142 4.340 0.000 0.000 0.208 108 Q C 1.670 177.724 176.000 0.091 0.000 0.984 108 Q CA 1.472 57.307 55.803 0.054 0.000 0.875 108 Q CB -0.144 28.621 28.738 0.045 0.000 0.910 108 Q HN 0.299 nan 8.270 nan 0.000 0.433 109 E N -0.534 119.726 120.200 0.099 0.000 2.047 109 E HA -0.092 4.258 4.350 0.000 0.000 0.191 109 E C 1.712 178.456 176.600 0.240 0.000 0.987 109 E CA 1.582 58.068 56.400 0.143 0.000 0.799 109 E CB -0.646 29.113 29.700 0.097 0.000 0.752 109 E HN 0.394 nan 8.360 nan 0.000 0.449 110 A N 0.411 123.365 122.820 0.222 0.000 1.972 110 A HA -0.085 4.235 4.320 0.000 0.000 0.219 110 A C 1.901 179.601 177.584 0.194 0.000 1.169 110 A CA 1.822 54.068 52.037 0.348 0.000 0.635 110 A CB -1.167 17.945 19.000 0.187 0.000 0.810 110 A HN 0.400 nan 8.150 nan 0.000 0.446 111 E N 0.008 120.278 120.200 0.118 0.000 2.773 111 E HA 0.451 4.801 4.350 0.000 0.000 0.302 111 E C -0.467 176.168 176.600 0.058 0.000 1.574 111 E CA 0.260 56.697 56.400 0.063 0.000 1.775 111 E CB -1.005 28.726 29.700 0.050 0.000 1.413 111 E HN 0.340 nan 8.360 nan 0.000 0.471 112 V N 1.824 121.755 119.914 0.029 0.000 2.482 112 V HA 0.175 4.295 4.120 0.000 0.000 0.295 112 V C -0.475 175.573 176.094 -0.078 0.000 1.026 112 V CA -1.317 60.992 62.300 0.016 0.000 0.856 112 V CB 2.007 33.880 31.823 0.084 0.000 1.001 112 V HN 0.534 nan 8.190 nan 0.000 0.424 113 D N 4.189 124.567 120.400 -0.038 0.000 2.422 113 D HA 0.023 4.663 4.640 0.000 0.000 0.263 113 D C 1.475 177.737 176.300 -0.063 0.000 1.334 113 D CA 0.136 54.104 54.000 -0.054 0.000 1.105 113 D CB 1.635 42.423 40.800 -0.020 0.000 1.107 113 D HN 0.343 nan 8.370 nan 0.000 0.522 114 V N 2.334 122.180 119.914 -0.114 0.000 2.511 114 V HA -0.285 3.835 4.120 0.000 0.000 0.257 114 V C 1.939 178.009 176.094 -0.039 0.000 1.088 114 V CA 2.147 64.399 62.300 -0.081 0.000 1.098 114 V CB -0.568 31.195 31.823 -0.100 0.000 0.674 114 V HN 0.530 nan 8.190 nan 0.000 0.470 115 S N -1.598 114.079 115.700 -0.038 0.000 2.506 115 S HA 0.320 4.790 4.470 0.000 0.000 0.245 115 S C 0.571 175.157 174.600 -0.023 0.000 1.088 115 S CA -0.522 57.662 58.200 -0.027 0.000 1.099 115 S CB 0.255 63.441 63.200 -0.023 0.000 0.805 115 S HN 0.421 nan 8.310 nan 0.000 0.461 116 K N 1.292 121.678 120.400 -0.022 0.000 2.644 116 K HA 0.432 4.752 4.320 0.000 0.000 0.198 116 K C -0.831 175.755 176.600 -0.023 0.000 1.113 116 K CA 0.033 56.310 56.287 -0.016 0.000 1.073 116 K CB 0.786 33.283 32.500 -0.004 0.000 0.811 116 K HN 0.432 nan 8.250 nan 0.000 0.508 117 L N 0.800 122.003 121.223 -0.033 0.000 2.410 117 L HA 0.445 4.785 4.340 0.000 0.000 0.270 117 L C 1.341 178.174 176.870 -0.063 0.000 0.983 117 L CA -0.814 53.996 54.840 -0.050 0.000 0.822 117 L CB 2.179 44.214 42.059 -0.040 0.000 1.285 117 L HN -0.087 nan 8.230 nan 0.000 0.409 118 R N 0.311 120.762 120.500 -0.082 0.000 2.134 118 R HA -0.212 4.128 4.340 0.000 0.000 0.248 118 R C 0.022 176.238 176.300 -0.140 0.000 1.143 118 R CA 1.791 57.828 56.100 -0.106 0.000 0.957 118 R CB -0.191 30.041 30.300 -0.114 0.000 0.867 118 R HN 0.534 nan 8.270 nan 0.000 0.441 119 D N 1.025 121.350 120.400 -0.125 0.000 2.505 119 D HA 0.147 4.787 4.640 0.000 0.000 0.242 119 D C -2.382 173.891 176.300 -0.045 0.000 1.136 119 D CA -2.499 51.424 54.000 -0.128 0.000 0.954 119 D CB 0.762 41.503 40.800 -0.098 0.000 1.002 119 D HN 0.008 nan 8.370 nan 0.000 0.512 120 P HA 0.017 nan 4.420 nan 0.000 0.263 120 P C -0.904 176.411 177.300 0.025 0.000 1.247 120 P CA 0.157 63.251 63.100 -0.009 0.000 0.876 120 P CB 0.343 32.031 31.700 -0.019 0.000 0.928 121 Q N 1.596 121.430 119.800 0.057 0.000 2.327 121 Q HA 0.237 4.577 4.340 0.000 0.000 0.265 121 Q C -0.903 175.195 176.000 0.164 0.000 0.993 121 Q CA -0.530 55.332 55.803 0.099 0.000 0.885 121 Q CB 2.280 31.076 28.738 0.096 0.000 1.379 121 Q HN 0.595 nan 8.270 nan 0.000 0.408 122 H N 0.918 120.018 119.070 0.051 0.000 2.488 122 H HA 0.042 4.598 4.556 0.000 0.000 0.347 122 H C 0.453 175.824 175.328 0.072 0.000 1.174 122 H CA -0.319 55.763 56.048 0.057 0.000 1.307 122 H CB 1.515 31.305 29.762 0.048 0.000 1.517 122 H HN 0.833 nan 8.280 nan 0.000 0.554 123 D N 2.426 122.804 120.400 -0.038 0.000 2.244 123 D HA -0.231 4.409 4.640 0.000 0.000 0.197 123 D C 2.046 178.307 176.300 -0.066 0.000 1.006 123 D CA 1.588 55.544 54.000 -0.073 0.000 0.888 123 D CB 0.049 40.751 40.800 -0.163 0.000 0.912 123 D HN 0.538 nan 8.370 nan 0.000 0.452 124 L N 0.323 121.455 121.223 -0.152 0.000 1.978 124 L HA -0.240 4.100 4.340 0.000 0.000 0.218 124 L C 2.013 178.905 176.870 0.037 0.000 1.075 124 L CA 1.876 56.690 54.840 -0.044 0.000 0.767 124 L CB -0.622 41.436 42.059 -0.002 0.000 0.890 124 L HN 0.172 nan 8.230 nan 0.000 0.434 125 D N -0.742 119.698 120.400 0.068 0.000 2.310 125 D HA -0.100 4.540 4.640 0.000 0.000 0.212 125 D C 2.204 178.563 176.300 0.099 0.000 0.965 125 D CA 0.850 54.901 54.000 0.084 0.000 0.879 125 D CB 0.048 40.902 40.800 0.090 0.000 0.921 125 D HN 0.456 nan 8.370 nan 0.000 0.510 126 R N 0.534 121.098 120.500 0.107 0.000 2.051 126 R HA 0.080 4.420 4.340 0.000 0.000 0.218 126 R C 1.677 178.084 176.300 0.179 0.000 1.188 126 R CA 0.372 56.551 56.100 0.133 0.000 0.992 126 R CB -0.252 30.128 30.300 0.133 0.000 0.883 126 R HN 0.092 nan 8.270 nan 0.000 0.444 127 V N -0.765 119.256 119.914 0.179 0.000 3.743 127 V HA 0.257 4.377 4.120 0.000 0.000 0.274 127 V C 0.595 176.807 176.094 0.197 0.000 1.001 127 V CA -0.316 62.133 62.300 0.247 0.000 0.890 127 V CB 0.978 32.945 31.823 0.239 0.000 1.225 127 V HN 0.191 nan 8.190 nan 0.000 0.411 128 K N -1.458 119.065 120.400 0.206 0.000 2.735 128 K HA 0.351 4.671 4.320 0.000 0.000 0.197 128 K C 0.040 176.703 176.600 0.105 0.000 1.468 128 K CA -0.242 56.126 56.287 0.135 0.000 1.109 128 K CB 0.568 33.148 32.500 0.133 0.000 1.732 128 K HN 0.485 nan 8.250 nan 0.000 0.541 129 K N 2.159 122.654 120.400 0.158 0.000 2.316 129 K HA 0.227 4.547 4.320 0.000 0.000 0.267 129 K C -2.434 174.240 176.600 0.123 0.000 1.025 129 K CA -1.950 54.380 56.287 0.071 0.000 0.896 129 K CB 1.820 34.301 32.500 -0.031 0.000 1.124 129 K HN -0.195 nan 8.250 nan 0.000 0.451 130 P HA -0.305 nan 4.420 nan 0.000 0.217 130 P C 0.973 178.275 177.300 0.004 0.000 1.158 130 P CA 1.449 64.564 63.100 0.025 0.000 0.887 130 P CB 0.223 31.912 31.700 -0.019 0.000 0.792 131 E N -1.200 118.934 120.200 -0.109 0.000 2.515 131 E HA -0.160 4.190 4.350 0.000 0.000 0.201 131 E C -0.297 176.098 176.600 -0.342 0.000 1.071 131 E CA 0.642 56.883 56.400 -0.264 0.000 0.880 131 E CB -0.759 28.703 29.700 -0.396 0.000 0.828 131 E HN 0.435 nan 8.360 nan 0.000 0.540 132 W N 0.204 121.611 121.300 0.178 0.000 2.715 132 W HA 0.449 5.109 4.660 0.000 0.000 0.331 132 W C -1.154 175.518 176.519 0.255 0.000 1.031 132 W CA -1.155 56.328 57.345 0.230 0.000 1.237 132 W CB 1.992 31.621 29.460 0.282 0.000 1.378 132 W HN -0.238 nan 8.180 nan 0.000 0.454 133 V N 6.733 126.983 119.914 0.561 0.000 2.407 133 V HA 0.583 4.703 4.120 0.000 0.000 0.291 133 V C -0.856 175.443 176.094 0.341 0.000 1.018 133 V CA -0.709 61.828 62.300 0.395 0.000 0.842 133 V CB 0.975 32.992 31.823 0.325 0.000 0.996 133 V HN 0.497 nan 8.190 nan 0.000 0.426 134 I N 8.036 128.736 120.570 0.218 0.000 2.411 134 I HA 0.474 4.644 4.170 0.000 0.000 0.284 134 I C -0.627 175.422 176.117 -0.113 0.000 1.012 134 I CA -0.326 60.982 61.300 0.013 0.000 1.119 134 I CB 1.564 39.439 38.000 -0.208 0.000 1.261 134 I HN 0.430 nan 8.210 nan 0.000 0.448 135 L N 6.025 127.235 121.223 -0.022 0.000 2.301 135 L HA 0.600 4.940 4.340 0.000 0.000 0.264 135 L C -0.520 176.262 176.870 -0.147 0.000 1.016 135 L CA -1.215 53.580 54.840 -0.076 0.000 0.821 135 L CB 2.401 44.441 42.059 -0.030 0.000 1.346 135 L HN 0.131 nan 8.230 nan 0.000 0.429 136 V N 0.894 120.705 119.914 -0.171 0.000 2.368 136 V HA 0.188 4.308 4.120 0.000 0.000 0.266 136 V C 1.003 176.876 176.094 -0.369 0.000 1.045 136 V CA -0.379 61.809 62.300 -0.186 0.000 0.899 136 V CB 0.900 32.677 31.823 -0.076 0.000 1.006 136 V HN 0.921 nan 8.190 nan 0.000 0.470 137 G N 4.749 113.135 108.800 -0.691 0.000 2.990 137 G HA2 0.271 4.231 3.960 0.000 0.000 0.256 137 G HA3 0.271 4.231 3.960 0.000 0.000 0.256 137 G C -0.068 174.523 174.900 -0.515 0.000 0.798 137 G CA 0.168 44.627 45.100 -1.068 0.000 2.012 137 G HN 0.524 nan 8.290 nan 0.000 0.598 138 V N 0.341 120.054 119.914 -0.335 0.000 2.623 138 V HA 0.208 4.328 4.120 0.000 0.000 0.304 138 V C 0.369 176.358 176.094 -0.175 0.000 1.054 138 V CA -1.521 60.654 62.300 -0.208 0.000 0.882 138 V CB 1.395 33.123 31.823 -0.158 0.000 1.002 138 V HN 0.369 nan 8.190 nan 0.000 0.424 139 C N 4.440 123.671 119.300 -0.114 0.000 2.642 139 C HA 0.165 4.625 4.460 0.000 0.000 0.420 139 C C 2.216 177.247 174.990 0.069 0.000 1.349 139 C CA 0.835 59.843 59.018 -0.015 0.000 1.821 139 C CB 0.389 28.186 27.740 0.096 0.000 2.637 139 C HN 1.131 nan 8.230 nan 0.000 0.605 140 T N 1.602 116.265 114.554 0.182 0.000 3.163 140 T HA -0.088 4.262 4.350 0.000 0.000 0.260 140 T C 1.415 176.218 174.700 0.173 0.000 1.156 140 T CA 1.571 63.758 62.100 0.144 0.000 1.072 140 T CB -0.523 68.478 68.868 0.222 0.000 0.937 140 T HN 0.941 nan 8.240 nan 0.000 0.528 141 H N 1.047 120.172 119.070 0.091 0.000 2.275 141 H HA 0.294 4.850 4.556 0.000 0.000 0.315 141 H C 0.559 175.891 175.328 0.008 0.000 1.058 141 H CA 0.687 56.764 56.048 0.048 0.000 1.387 141 H CB 0.073 29.875 29.762 0.067 0.000 1.435 141 H HN 0.285 nan 8.280 nan 0.000 0.530 142 L N 0.758 121.897 121.223 -0.140 0.000 3.059 142 L HA 0.244 4.584 4.340 0.000 0.000 0.298 142 L C 0.634 177.463 176.870 -0.069 0.000 1.304 142 L CA 0.283 55.001 54.840 -0.205 0.000 0.855 142 L CB 1.535 43.372 42.059 -0.370 0.000 1.266 142 L HN 0.782 nan 8.230 nan 0.000 0.572 143 G N -0.424 108.351 108.800 -0.043 0.000 2.168 143 G HA2 -0.284 3.676 3.960 0.000 0.000 0.257 143 G HA3 -0.284 3.676 3.960 0.000 0.000 0.257 143 G C 0.386 175.261 174.900 -0.041 0.000 0.997 143 G CA 0.281 45.352 45.100 -0.048 0.000 0.708 143 G HN 0.468 nan 8.290 nan 0.000 0.520 144 c N -0.523 118.067 118.600 -0.015 0.000 2.500 144 c HA 0.599 5.169 4.570 0.000 0.000 0.367 144 c C 1.124 175.187 174.090 -0.045 0.000 1.283 144 c CA -0.534 55.780 56.329 -0.026 0.000 2.456 144 c CB 1.355 43.855 42.510 -0.016 0.000 2.457 144 c HN 0.452 nan 8.230 nan 0.000 0.632 145 V N 3.717 123.609 119.914 -0.037 0.000 2.350 145 V HA 0.261 4.381 4.120 0.000 0.000 0.276 145 V C -1.920 174.203 176.094 0.047 0.000 1.028 145 V CA -1.061 61.223 62.300 -0.026 0.000 0.860 145 V CB 0.622 32.436 31.823 -0.015 0.000 0.990 145 V HN 0.794 nan 8.190 nan 0.000 0.453 146 P HA 0.265 nan 4.420 nan 0.000 0.272 146 P C -0.576 176.877 177.300 0.255 0.000 1.248 146 P CA -0.081 63.117 63.100 0.163 0.000 0.799 146 P CB 0.569 32.366 31.700 0.161 0.000 0.997 147 I N -0.019 120.702 120.570 0.252 0.000 2.418 147 I HA 0.446 4.616 4.170 0.000 0.000 0.287 147 I C 0.238 176.485 176.117 0.218 0.000 1.008 147 I CA -0.956 60.474 61.300 0.218 0.000 1.104 147 I CB 1.660 39.792 38.000 0.220 0.000 1.264 147 I HN 0.300 nan 8.210 nan 0.000 0.438 148 A N 4.740 127.614 122.820 0.089 0.000 2.313 148 A HA 0.441 4.761 4.320 0.000 0.000 0.261 148 A C 0.970 178.479 177.584 -0.125 0.000 1.090 148 A CA -0.035 51.928 52.037 -0.123 0.000 0.807 148 A CB 0.253 19.110 19.000 -0.237 0.000 1.055 148 A HN 0.951 nan 8.150 nan 0.000 0.492 149 N N -1.413 117.144 118.700 -0.239 0.000 2.631 149 N HA -0.218 4.522 4.740 0.000 0.000 0.218 149 N C 0.746 176.224 175.510 -0.053 0.000 0.972 149 N CA 2.051 55.021 53.050 -0.133 0.000 1.918 149 N CB -1.899 36.538 38.487 -0.084 0.000 0.895 149 N HN 1.228 nan 8.380 nan 0.000 0.540 150 S N 0.088 115.794 115.700 0.010 0.000 2.681 150 S HA 0.682 5.152 4.470 0.000 0.000 0.270 150 S C 0.784 175.456 174.600 0.120 0.000 1.209 150 S CA 0.631 58.861 58.200 0.049 0.000 0.988 150 S CB 2.091 65.336 63.200 0.075 0.000 1.006 150 S HN 1.489 nan 8.310 nan 0.000 0.558 151 G N 0.553 109.397 108.800 0.073 0.000 2.570 151 G HA2 -0.037 3.923 3.960 0.000 0.000 0.686 151 G HA3 -0.037 3.923 3.960 0.000 0.000 0.686 151 G C -0.488 174.433 174.900 0.035 0.000 1.257 151 G CA -0.160 45.040 45.100 0.165 0.000 0.846 151 G HN 0.604 nan 8.290 nan 0.000 0.627 152 D N -0.447 119.899 120.400 -0.090 0.000 2.309 152 D HA 0.057 4.697 4.640 0.000 0.000 0.212 152 D C 1.438 177.584 176.300 -0.257 0.000 0.968 152 D CA 1.386 55.251 54.000 -0.226 0.000 0.882 152 D CB -0.099 40.471 40.800 -0.384 0.000 0.918 152 D HN 0.294 nan 8.370 nan 0.000 0.503 153 F N -1.032 118.896 119.950 -0.038 0.000 2.855 153 F HA 0.367 4.894 4.527 0.000 0.000 0.317 153 F C 1.769 177.578 175.800 0.015 0.000 1.169 153 F CA -0.509 57.494 58.000 0.006 0.000 1.299 153 F CB 0.474 39.504 39.000 0.050 0.000 0.962 153 F HN -0.073 nan 8.300 nan 0.000 0.506 154 G N 0.301 109.162 108.800 0.102 0.000 2.216 154 G HA2 -0.368 3.592 3.960 0.000 0.000 0.269 154 G HA3 -0.368 3.592 3.960 0.000 0.000 0.269 154 G C 1.298 176.187 174.900 -0.019 0.000 0.981 154 G CA 0.614 45.729 45.100 0.026 0.000 0.658 154 G HN 0.700 nan 8.290 nan 0.000 0.539 155 G N -0.621 108.211 108.800 0.054 0.000 2.620 155 G HA2 0.471 4.431 3.960 0.000 0.000 0.200 155 G HA3 0.471 4.431 3.960 0.000 0.000 0.200 155 G C 0.117 174.809 174.900 -0.347 0.000 1.710 155 G CA 0.451 45.472 45.100 -0.132 0.000 0.919 155 G HN 0.505 nan 8.290 nan 0.000 0.455 156 Y N -2.105 118.347 120.300 0.253 0.000 2.536 156 Y HA 0.604 5.154 4.550 0.000 0.000 0.347 156 Y C -1.271 174.876 175.900 0.412 0.000 1.000 156 Y CA -1.246 56.999 58.100 0.241 0.000 1.051 156 Y CB 1.995 40.537 38.460 0.137 0.000 1.259 156 Y HN 0.412 nan 8.280 nan 0.000 0.468 157 Y N 1.492 122.010 120.300 0.362 0.000 2.361 157 Y HA 0.517 5.067 4.550 0.000 0.000 0.337 157 Y C -1.081 174.948 175.900 0.215 0.000 0.965 157 Y CA -1.894 56.384 58.100 0.296 0.000 1.091 157 Y CB 1.292 39.906 38.460 0.256 0.000 1.182 157 Y HN 0.876 nan 8.280 nan 0.000 0.450 158 C N 10.432 129.501 119.300 -0.385 0.000 2.256 158 C HA 0.391 4.851 4.460 0.000 0.000 0.333 158 C C -1.301 173.187 174.990 -0.838 0.000 1.183 158 C CA -2.000 56.789 59.018 -0.382 0.000 1.692 158 C CB -0.317 27.382 27.740 -0.068 0.000 2.274 158 C HN 0.771 nan 8.230 nan 0.000 0.509 159 P HA 0.029 nan 4.420 nan 0.000 0.251 159 P C 1.009 178.150 177.300 -0.264 0.000 1.251 159 P CA 0.661 63.494 63.100 -0.444 0.000 0.763 159 P CB -0.231 31.407 31.700 -0.103 0.000 1.067 160 c N -1.366 117.051 118.600 -0.305 0.000 2.568 160 c HA 0.105 4.675 4.570 0.000 0.000 0.284 160 c C 1.514 175.194 174.090 -0.684 0.000 1.338 160 c CA 0.808 56.882 56.329 -0.424 0.000 1.724 160 c CB -1.384 40.940 42.510 -0.309 0.000 2.131 160 c HN 0.383 nan 8.230 nan 0.000 0.513 161 H N -1.212 117.858 119.070 -0.000 0.000 2.904 161 H HA 0.419 4.975 4.556 0.000 0.000 0.242 161 H C 1.037 176.342 175.328 -0.038 0.000 1.193 161 H CA 0.642 56.707 56.048 0.028 0.000 0.946 161 H CB 0.114 29.945 29.762 0.114 0.000 2.135 161 H HN 0.486 nan 8.280 nan 0.000 0.652 162 G N 0.455 109.232 108.800 -0.039 0.000 5.005 162 G HA2 -0.359 3.601 3.960 0.000 0.000 0.251 162 G HA3 -0.359 3.601 3.960 0.000 0.000 0.251 162 G C 0.304 175.025 174.900 -0.299 0.000 1.536 162 G CA -0.289 44.779 45.100 -0.054 0.000 1.060 162 G HN 0.433 nan 8.290 nan 0.000 0.683 163 S N 2.590 118.171 115.700 -0.199 0.000 4.344 163 S HA -0.118 4.352 4.470 0.000 0.000 0.220 163 S C 0.102 174.615 174.600 -0.146 0.000 0.655 163 S CA 1.182 59.279 58.200 -0.173 0.000 1.293 163 S CB -0.796 62.439 63.200 0.057 0.000 2.077 163 S HN 0.775 nan 8.310 nan 0.000 0.348 164 H N 2.269 121.346 119.070 0.011 0.000 2.489 164 H HA 0.405 4.961 4.556 0.000 0.000 0.322 164 H C -0.387 174.851 175.328 -0.150 0.000 1.091 164 H CA -0.034 56.096 56.048 0.137 0.000 1.291 164 H CB 0.637 30.506 29.762 0.178 0.000 1.436 164 H HN 0.500 nan 8.280 nan 0.000 0.480 165 Y N 1.482 121.939 120.300 0.261 0.000 2.376 165 Y HA 0.087 4.637 4.550 0.000 0.000 0.340 165 Y C 0.657 176.706 175.900 0.247 0.000 0.965 165 Y CA -1.074 57.148 58.100 0.203 0.000 1.078 165 Y CB 1.106 39.735 38.460 0.281 0.000 1.193 165 Y HN 0.644 nan 8.280 nan 0.000 0.452 166 D N 0.933 121.497 120.400 0.274 0.000 2.274 166 D HA 0.208 4.848 4.640 0.000 0.000 0.256 166 D C 1.185 177.662 176.300 0.296 0.000 1.274 166 D CA 0.103 54.271 54.000 0.279 0.000 0.998 166 D CB 0.383 41.310 40.800 0.211 0.000 1.139 166 D HN 0.509 nan 8.370 nan 0.000 0.540 167 A N -1.056 121.890 122.820 0.209 0.000 2.119 167 A HA -0.041 4.279 4.320 0.000 0.000 0.217 167 A C 2.028 179.760 177.584 0.246 0.000 1.153 167 A CA 1.376 53.505 52.037 0.154 0.000 0.692 167 A CB -0.791 18.265 19.000 0.093 0.000 0.799 167 A HN 0.411 nan 8.150 nan 0.000 0.458 168 S N -1.177 114.676 115.700 0.256 0.000 2.556 168 S HA 0.358 4.828 4.470 0.000 0.000 0.216 168 S C 1.093 175.868 174.600 0.291 0.000 0.970 168 S CA 1.047 59.396 58.200 0.247 0.000 0.912 168 S CB -0.449 62.868 63.200 0.195 0.000 0.790 168 S HN 1.804 nan 8.310 nan 0.000 0.504 169 G N 1.958 110.992 108.800 0.391 0.000 2.341 169 G HA2 -0.203 3.757 3.960 0.000 0.000 0.278 169 G HA3 -0.203 3.757 3.960 0.000 0.000 0.278 169 G C -0.306 174.838 174.900 0.407 0.000 1.111 169 G CA -0.192 45.146 45.100 0.396 0.000 0.982 169 G HN 0.537 nan 8.290 nan 0.000 0.502 170 R N -0.769 119.952 120.500 0.368 0.000 2.562 170 R HA 0.564 4.904 4.340 0.000 0.000 0.298 170 R C 0.231 176.537 176.300 0.009 0.000 0.961 170 R CA -1.233 55.004 56.100 0.227 0.000 0.881 170 R CB 1.652 32.023 30.300 0.118 0.000 1.159 170 R HN 0.290 nan 8.270 nan 0.000 0.450 171 I N 3.382 123.850 120.570 -0.170 0.000 2.662 171 I HA -0.062 4.108 4.170 0.000 0.000 0.285 171 I C 0.493 176.376 176.117 -0.391 0.000 1.161 171 I CA 0.707 61.669 61.300 -0.563 0.000 1.415 171 I CB 0.157 37.928 38.000 -0.382 0.000 1.385 171 I HN 0.601 nan 8.210 nan 0.000 0.552 172 R N 5.696 125.898 120.500 -0.496 0.000 1.787 172 R HA 0.295 4.635 4.340 0.000 0.000 0.132 172 R C -0.012 176.102 176.300 -0.310 0.000 2.093 172 R CA -0.316 55.450 56.100 -0.557 0.000 1.747 172 R CB -0.672 28.794 30.300 -1.390 0.000 1.388 172 R HN 0.512 nan 8.270 nan 0.000 0.484 173 K N 0.763 121.055 120.400 -0.180 0.000 2.227 173 K HA 0.414 4.734 4.320 0.000 0.000 0.280 173 K C -0.481 176.181 176.600 0.104 0.000 1.041 173 K CA 0.374 56.726 56.287 0.108 0.000 0.905 173 K CB 0.844 33.564 32.500 0.366 0.000 1.068 173 K HN 0.580 nan 8.250 nan 0.000 0.470 174 G N 3.649 112.452 108.800 0.006 0.000 2.351 174 G HA2 -0.061 3.899 3.960 0.000 0.000 0.353 174 G HA3 -0.061 3.899 3.960 0.000 0.000 0.353 174 G C -2.584 172.230 174.900 -0.143 0.000 1.358 174 G CA -0.783 44.273 45.100 -0.074 0.000 0.995 174 G HN 0.435 nan 8.290 nan 0.000 0.611 175 P HA 0.265 nan 4.420 nan 0.000 0.236 175 P C 0.999 178.068 177.300 -0.386 0.000 1.177 175 P CA 1.168 64.034 63.100 -0.390 0.000 0.773 175 P CB 0.177 31.456 31.700 -0.702 0.000 0.878 176 A N 2.791 125.468 122.820 -0.239 0.000 2.524 176 A HA 0.203 4.523 4.320 0.000 0.000 0.250 176 A C -0.831 176.770 177.584 0.028 0.000 1.078 176 A CA -0.889 51.140 52.037 -0.014 0.000 0.761 176 A CB -0.215 18.836 19.000 0.085 0.000 1.012 176 A HN 0.109 nan 8.150 nan 0.000 0.500 177 P HA -0.070 nan 4.420 nan 0.000 0.214 177 P C 0.048 177.475 177.300 0.212 0.000 1.162 177 P CA 1.290 64.513 63.100 0.205 0.000 0.871 177 P CB 0.032 31.959 31.700 0.379 0.000 0.783 178 Y N -0.257 120.076 120.300 0.055 0.000 2.612 178 Y HA 0.359 4.909 4.550 0.000 0.000 0.334 178 Y C 1.332 177.317 175.900 0.140 0.000 1.227 178 Y CA -1.286 56.857 58.100 0.073 0.000 1.356 178 Y CB -0.318 38.187 38.460 0.075 0.000 1.534 178 Y HN -0.167 nan 8.280 nan 0.000 0.576 179 N N 0.404 119.318 118.700 0.356 0.000 2.466 179 N HA 0.323 5.063 4.740 0.000 0.000 0.294 179 N C -1.005 174.694 175.510 0.316 0.000 1.129 179 N CA -0.676 52.603 53.050 0.383 0.000 0.931 179 N CB 1.205 39.842 38.487 0.250 0.000 1.193 179 N HN 0.453 nan 8.380 nan 0.000 0.500 180 L N 0.725 122.088 121.223 0.233 0.000 2.678 180 L HA -0.102 4.238 4.340 0.000 0.000 0.285 180 L C 1.390 178.268 176.870 0.013 0.000 1.233 180 L CA 0.564 55.374 54.840 -0.050 0.000 0.920 180 L CB -0.142 41.764 42.059 -0.254 0.000 1.176 180 L HN 0.502 nan 8.230 nan 0.000 0.495 181 E N 3.068 123.259 120.200 -0.016 0.000 2.413 181 E HA 0.129 4.479 4.350 0.000 0.000 0.263 181 E C -1.073 175.505 176.600 -0.036 0.000 1.015 181 E CA -0.527 55.870 56.400 -0.004 0.000 0.916 181 E CB 0.994 30.682 29.700 -0.021 0.000 0.947 181 E HN 0.345 nan 8.360 nan 0.000 0.440 182 V N 7.510 127.409 119.914 -0.024 0.000 2.328 182 V HA 0.303 4.423 4.120 0.000 0.000 0.278 182 V C -1.763 174.254 176.094 -0.128 0.000 1.021 182 V CA -1.381 60.864 62.300 -0.091 0.000 0.838 182 V CB 0.857 32.668 31.823 -0.020 0.000 0.999 182 V HN 0.732 nan 8.190 nan 0.000 0.447 183 P HA 0.274 nan 4.420 nan 0.000 0.276 183 P C 0.063 177.195 177.300 -0.280 0.000 1.252 183 P CA -0.239 62.739 63.100 -0.204 0.000 0.802 183 P CB 0.753 32.306 31.700 -0.246 0.000 1.035 184 T N 1.463 115.967 114.554 -0.082 0.000 2.855 184 T HA 0.298 4.648 4.350 0.000 0.000 0.322 184 T C 0.194 174.937 174.700 0.071 0.000 1.088 184 T CA 0.754 62.880 62.100 0.044 0.000 1.104 184 T CB -0.343 68.560 68.868 0.058 0.000 0.996 184 T HN 0.677 nan 8.240 nan 0.000 0.549 185 Y N -1.276 118.913 120.300 -0.186 0.000 2.963 185 Y HA 0.446 4.997 4.550 0.000 0.000 0.402 185 Y C -1.108 174.633 175.900 -0.266 0.000 1.371 185 Y CA -1.499 56.431 58.100 -0.284 0.000 1.103 185 Y CB 0.612 38.825 38.460 -0.412 0.000 3.086 185 Y HN 0.735 nan 8.280 nan 0.000 0.340 186 Q N 0.298 119.738 119.800 -0.599 0.000 3.025 186 Q HA 0.552 4.892 4.340 0.000 0.000 0.333 186 Q C -2.426 173.055 176.000 -0.866 0.000 0.808 186 Q CA -0.977 54.434 55.803 -0.655 0.000 0.927 186 Q CB 1.190 29.773 28.738 -0.259 0.000 1.413 186 Q HN 0.605 nan 8.270 nan 0.000 0.486 187 F N -0.012 119.804 119.950 -0.223 0.000 2.611 187 F HA 0.799 5.326 4.527 0.000 0.000 0.324 187 F C -0.659 175.068 175.800 -0.122 0.000 1.061 187 F CA -0.636 57.256 58.000 -0.180 0.000 0.954 187 F CB 2.744 41.647 39.000 -0.162 0.000 1.301 187 F HN 0.561 nan 8.300 nan 0.000 0.482 188 V N 0.115 120.085 119.914 0.094 0.000 2.675 188 V HA 0.854 4.974 4.120 0.000 0.000 0.266 188 V C -0.397 175.717 176.094 0.032 0.000 0.974 188 V CA -0.542 61.777 62.300 0.031 0.000 0.890 188 V CB 0.471 32.284 31.823 -0.018 0.000 1.055 188 V HN 1.415 nan 8.190 nan 0.000 0.477 189 G N 3.407 112.228 108.800 0.035 0.000 2.705 189 G HA2 -0.079 3.881 3.960 0.000 0.000 0.686 189 G HA3 -0.079 3.881 3.960 0.000 0.000 0.686 189 G C -0.268 174.650 174.900 0.030 0.000 1.285 189 G CA -0.141 44.972 45.100 0.023 0.000 0.800 189 G HN 1.516 nan 8.290 nan 0.000 0.611 190 D N 0.668 121.081 120.400 0.021 0.000 2.982 190 D HA 0.138 4.778 4.640 0.000 0.000 0.238 190 D C 0.683 177.012 176.300 0.049 0.000 1.168 190 D CA 0.651 54.668 54.000 0.027 0.000 0.947 190 D CB -0.089 40.725 40.800 0.023 0.000 1.147 190 D HN 0.801 nan 8.370 nan 0.000 0.450 191 D N -0.885 119.540 120.400 0.041 0.000 2.289 191 D HA -0.033 4.607 4.640 0.000 0.000 0.586 191 D C 0.004 176.292 176.300 -0.020 0.000 0.915 191 D CA -0.222 53.794 54.000 0.027 0.000 1.135 191 D CB -0.328 40.489 40.800 0.028 0.000 1.488 191 D HN 0.217 nan 8.370 nan 0.000 0.398 192 L N 1.649 122.865 121.223 -0.012 0.000 2.386 192 L HA 0.700 5.040 4.340 0.000 0.000 0.271 192 L C -0.944 175.877 176.870 -0.082 0.000 0.993 192 L CA -1.217 53.582 54.840 -0.068 0.000 0.819 192 L CB 2.876 44.898 42.059 -0.062 0.000 1.294 192 L HN -0.060 nan 8.230 nan 0.000 0.414 193 V N 3.825 123.600 119.914 -0.232 0.000 2.735 193 V HA 0.563 4.683 4.120 0.000 0.000 0.310 193 V C -0.972 174.902 176.094 -0.367 0.000 1.061 193 V CA -0.366 61.681 62.300 -0.421 0.000 0.913 193 V CB 2.492 33.948 31.823 -0.611 0.000 1.005 193 V HN 0.412 nan 8.190 nan 0.000 0.428 194 V N 7.332 127.033 119.914 -0.356 0.000 2.289 194 V HA 0.360 4.480 4.120 0.000 0.000 0.272 194 V C -0.049 175.883 176.094 -0.270 0.000 1.026 194 V CA -0.479 61.659 62.300 -0.271 0.000 0.807 194 V CB 1.480 33.194 31.823 -0.181 0.000 1.044 194 V HN 0.698 nan 8.190 nan 0.000 0.443 195 V N 4.421 124.105 119.914 -0.383 0.000 2.686 195 V HA 0.810 4.930 4.120 0.000 0.000 0.295 195 V C 1.003 176.795 176.094 -0.504 0.000 1.055 195 V CA 1.011 62.987 62.300 -0.540 0.000 1.050 195 V CB 0.642 31.905 31.823 -0.932 0.000 0.984 195 V HN 1.190 nan 8.190 nan 0.000 0.482 196 G N 0.000 108.592 108.800 -0.347 0.000 5.446 196 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 196 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 196 G CA 0.000 45.148 45.100 0.080 0.000 0.502 196 G HN 0.000 nan 8.290 nan 0.000 0.925