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 3l71_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 0.000 176.082 176.094 -0.019 0.000 1.182 1 V CA 0.000 62.297 62.300 -0.005 0.000 1.235 1 V CB 0.000 31.793 31.823 -0.050 0.000 1.184 2 H N 1.214 120.288 119.070 0.007 0.000 2.518 2 H HA -0.047 4.509 4.556 0.000 0.000 0.289 2 H C 1.195 176.529 175.328 0.009 0.000 1.051 2 H CA 1.988 58.040 56.048 0.008 0.000 1.280 2 H CB -0.206 29.560 29.762 0.008 0.000 1.380 2 H HN 0.781 nan 8.280 nan 0.000 0.566 3 N N 1.165 119.482 118.700 -0.638 0.000 2.309 3 N HA -0.104 4.636 4.740 0.000 0.000 0.182 3 N C 0.437 175.856 175.510 -0.152 0.000 1.018 3 N CA 1.132 53.929 53.050 -0.421 0.000 0.876 3 N CB -0.048 38.218 38.487 -0.368 0.000 0.972 3 N HN 0.469 nan 8.380 nan 0.000 0.434 4 D N 0.674 121.012 120.400 -0.104 0.000 2.349 4 D HA 0.052 4.692 4.640 0.000 0.000 0.224 4 D C 0.200 176.493 176.300 -0.013 0.000 1.029 4 D CA 0.184 54.157 54.000 -0.045 0.000 0.879 4 D CB 0.386 41.166 40.800 -0.034 0.000 0.906 4 D HN -0.032 nan 8.370 nan 0.000 0.528 5 V N 1.254 121.170 119.914 0.004 0.000 2.439 5 V HA 0.417 4.537 4.120 0.000 0.000 0.282 5 V C 0.494 176.612 176.094 0.039 0.000 1.039 5 V CA -0.314 62.005 62.300 0.033 0.000 0.913 5 V CB 1.584 33.444 31.823 0.061 0.000 0.983 5 V HN 0.139 nan 8.190 nan 0.000 0.460 6 T N 1.253 115.830 114.554 0.037 0.000 2.896 6 T HA 0.653 5.003 4.350 0.000 0.000 0.297 6 T C -0.702 174.031 174.700 0.056 0.000 1.108 6 T CA -0.791 61.335 62.100 0.044 0.000 1.004 6 T CB 1.636 70.522 68.868 0.030 0.000 1.159 6 T HN 0.213 nan 8.240 nan 0.000 0.499 7 V N 3.207 123.167 119.914 0.077 0.000 2.508 7 V HA 0.276 4.396 4.120 0.000 0.000 0.281 7 V C -1.576 174.577 176.094 0.098 0.000 1.041 7 V CA -1.016 61.357 62.300 0.122 0.000 1.016 7 V CB -0.169 31.753 31.823 0.165 0.000 0.984 7 V HN 0.826 nan 8.190 nan 0.000 0.478 8 P HA 0.063 nan 4.420 nan 0.000 0.272 8 P C -0.607 176.624 177.300 -0.116 0.000 1.243 8 P CA -0.299 62.751 63.100 -0.082 0.000 0.803 8 P CB 0.321 31.903 31.700 -0.196 0.000 0.974 9 D N -0.580 119.719 120.400 -0.168 0.000 2.295 9 D HA 0.160 4.800 4.640 0.000 0.000 0.248 9 D C -0.552 175.616 176.300 -0.220 0.000 1.154 9 D CA -0.066 53.876 54.000 -0.098 0.000 0.857 9 D CB -0.051 40.714 40.800 -0.058 0.000 1.117 9 D HN 0.148 nan 8.370 nan 0.000 0.468 10 F N 2.047 122.054 119.950 0.095 0.000 2.668 10 F HA 0.153 4.680 4.527 0.000 0.000 0.297 10 F C 2.116 177.984 175.800 0.115 0.000 1.124 10 F CA -0.259 57.849 58.000 0.181 0.000 1.353 10 F CB 0.256 39.353 39.000 0.161 0.000 0.992 10 F HN 0.327 nan 8.300 nan 0.000 0.524 11 S N 0.503 116.270 115.700 0.112 0.000 2.400 11 S HA -0.231 4.239 4.470 0.000 0.000 0.232 11 S C 2.422 176.991 174.600 -0.053 0.000 1.025 11 S CA 1.217 59.439 58.200 0.036 0.000 0.993 11 S CB -0.281 62.915 63.200 -0.007 0.000 0.808 11 S HN 0.461 nan 8.310 nan 0.000 0.478 12 A N -0.268 122.431 122.820 -0.202 0.000 2.125 12 A HA -0.021 4.299 4.320 0.000 0.000 0.219 12 A C 1.401 178.629 177.584 -0.593 0.000 1.156 12 A CA 1.097 52.848 52.037 -0.476 0.000 0.671 12 A CB -0.445 18.101 19.000 -0.757 0.000 0.794 12 A HN 0.648 nan 8.150 nan 0.000 0.459 13 Y N -1.733 118.620 120.300 0.089 0.000 2.452 13 Y HA 0.300 4.850 4.550 0.000 0.000 0.262 13 Y C 0.989 176.935 175.900 0.078 0.000 1.089 13 Y CA -0.841 57.319 58.100 0.101 0.000 1.262 13 Y CB 0.056 38.622 38.460 0.175 0.000 1.236 13 Y HN 0.019 nan 8.280 nan 0.000 0.512 14 R N 2.049 122.682 120.500 0.222 0.000 2.697 14 R HA 0.076 4.416 4.340 0.000 0.000 0.265 14 R C 0.144 176.483 176.300 0.065 0.000 1.009 14 R CA 0.085 56.261 56.100 0.127 0.000 1.099 14 R CB 0.360 30.722 30.300 0.103 0.000 0.965 14 R HN 0.148 nan 8.270 nan 0.000 0.428 15 R N 1.804 122.324 120.500 0.034 0.000 2.594 15 R HA -0.075 4.265 4.340 0.000 0.000 0.272 15 R C 1.346 177.640 176.300 -0.010 0.000 1.074 15 R CA -0.177 55.923 56.100 -0.000 0.000 1.105 15 R CB 0.512 30.799 30.300 -0.022 0.000 1.008 15 R HN 0.757 nan 8.270 nan 0.000 0.472 16 E N 2.041 122.225 120.200 -0.027 0.000 2.108 16 E HA -0.314 4.036 4.350 0.000 0.000 0.203 16 E C 0.306 176.892 176.600 -0.023 0.000 1.022 16 E CA 1.976 58.359 56.400 -0.028 0.000 0.823 16 E CB 0.091 29.765 29.700 -0.042 0.000 0.744 16 E HN 0.517 nan 8.360 nan 0.000 0.456 17 D N -0.023 120.359 120.400 -0.030 0.000 2.378 17 D HA -0.091 4.549 4.640 0.000 0.000 0.222 17 D C 1.330 177.622 176.300 -0.013 0.000 0.980 17 D CA 1.084 55.069 54.000 -0.023 0.000 0.907 17 D CB 0.512 41.294 40.800 -0.030 0.000 0.899 17 D HN 0.288 nan 8.370 nan 0.000 0.527 18 V N -2.388 117.522 119.914 -0.007 0.000 2.991 18 V HA 0.276 4.396 4.120 0.000 0.000 0.355 18 V C 1.351 177.453 176.094 0.013 0.000 1.384 18 V CA -0.309 61.992 62.300 0.001 0.000 1.171 18 V CB 0.494 32.316 31.823 -0.001 0.000 1.190 18 V HN -0.184 nan 8.190 nan 0.000 0.540 19 M N 1.738 121.344 119.600 0.010 0.000 2.288 19 M HA 0.255 4.735 4.480 0.000 0.000 0.266 19 M C 0.793 177.102 176.300 0.016 0.000 1.072 19 M CA 1.353 56.663 55.300 0.016 0.000 1.132 19 M CB -0.130 32.473 32.600 0.005 0.000 1.386 19 M HN 0.592 nan 8.290 nan 0.000 0.432 20 D N 0.007 120.413 120.400 0.009 0.000 2.339 20 D HA 0.390 5.030 4.640 0.000 0.000 0.241 20 D C 0.846 177.153 176.300 0.011 0.000 1.183 20 D CA 0.295 54.299 54.000 0.008 0.000 0.859 20 D CB 1.159 41.960 40.800 0.002 0.000 1.067 20 D HN 0.290 nan 8.370 nan 0.000 0.484 21 A N 3.005 125.834 122.820 0.015 0.000 2.225 21 A HA -0.074 4.246 4.320 0.000 0.000 0.215 21 A C 1.638 179.229 177.584 0.012 0.000 1.164 21 A CA 1.537 53.584 52.037 0.017 0.000 0.710 21 A CB -0.538 18.474 19.000 0.021 0.000 0.780 21 A HN 0.640 nan 8.150 nan 0.000 0.473 22 T N -4.131 110.428 114.554 0.008 0.000 3.174 22 T HA 0.305 4.655 4.350 0.000 0.000 0.269 22 T C 0.181 174.884 174.700 0.004 0.000 1.017 22 T CA 0.168 62.271 62.100 0.006 0.000 0.899 22 T CB -0.048 68.822 68.868 0.004 0.000 1.077 22 T HN 0.070 nan 8.240 nan 0.000 0.552 23 T N 2.025 116.582 114.554 0.004 0.000 2.824 23 T HA 0.532 4.882 4.350 0.000 0.000 0.282 23 T C -0.198 174.502 174.700 0.001 0.000 0.993 23 T CA -0.549 61.552 62.100 0.002 0.000 0.967 23 T CB 1.712 70.580 68.868 -0.000 0.000 0.960 23 T HN 0.276 nan 8.240 nan 0.000 0.441 24 S N 1.919 117.619 115.700 0.001 0.000 2.544 24 S HA 0.035 4.505 4.470 0.000 0.000 0.290 24 S C 1.497 176.096 174.600 -0.002 0.000 1.276 24 S CA -0.162 58.038 58.200 -0.000 0.000 1.075 24 S CB 0.098 63.298 63.200 -0.000 0.000 0.849 24 S HN 0.794 nan 8.310 nan 0.000 0.494 25 S N 4.408 120.106 115.700 -0.003 0.000 2.562 25 S HA 0.019 4.489 4.470 0.000 0.000 0.221 25 S C 1.495 176.090 174.600 -0.008 0.000 0.975 25 S CA -0.220 57.977 58.200 -0.006 0.000 0.918 25 S CB -0.081 63.115 63.200 -0.008 0.000 0.772 25 S HN 0.756 nan 8.310 nan 0.000 0.531 26 Q N 2.292 122.089 119.800 -0.005 0.000 2.079 26 Q HA -0.074 4.266 4.340 0.000 0.000 0.200 26 Q C 2.515 178.513 176.000 -0.003 0.000 0.974 26 Q CA 2.152 57.953 55.803 -0.004 0.000 0.840 26 Q CB -1.641 27.096 28.738 -0.001 0.000 0.898 26 Q HN 0.885 nan 8.270 nan 0.000 0.430 27 T N -0.687 113.865 114.554 -0.003 0.000 2.778 27 T HA -0.142 4.208 4.350 0.000 0.000 0.269 27 T C 1.859 176.557 174.700 -0.004 0.000 1.050 27 T CA 1.717 63.816 62.100 -0.002 0.000 1.137 27 T CB -0.365 68.502 68.868 -0.002 0.000 0.860 27 T HN 0.314 nan 8.240 nan 0.000 0.468 28 S N 0.875 116.570 115.700 -0.008 0.000 2.557 28 S HA 0.201 4.671 4.470 0.000 0.000 0.223 28 S C 2.009 176.600 174.600 -0.014 0.000 0.969 28 S CA 0.293 58.486 58.200 -0.012 0.000 0.927 28 S CB -0.194 62.996 63.200 -0.017 0.000 0.806 28 S HN 0.706 nan 8.310 nan 0.000 0.489 29 S N 2.787 118.479 115.700 -0.012 0.000 2.355 29 S HA -0.122 4.348 4.470 0.000 0.000 0.222 29 S C 1.644 176.234 174.600 -0.017 0.000 1.031 29 S CA 0.945 59.134 58.200 -0.019 0.000 0.993 29 S CB -0.808 62.383 63.200 -0.014 0.000 0.859 29 S HN 0.646 nan 8.310 nan 0.000 0.453 30 E N 1.216 121.415 120.200 -0.001 0.000 2.265 30 E HA -0.150 4.200 4.350 0.000 0.000 0.196 30 E C 1.410 178.019 176.600 0.015 0.000 0.996 30 E CA 1.198 57.604 56.400 0.011 0.000 0.832 30 E CB -0.281 29.433 29.700 0.023 0.000 0.756 30 E HN 0.569 nan 8.360 nan 0.000 0.491 31 D N 0.519 120.925 120.400 0.010 0.000 2.091 31 D HA -0.050 4.590 4.640 0.000 0.000 0.199 31 D C 1.953 178.270 176.300 0.029 0.000 0.980 31 D CA 0.857 54.870 54.000 0.021 0.000 0.831 31 D CB 0.056 40.857 40.800 0.001 0.000 0.987 31 D HN 0.028 nan 8.370 nan 0.000 0.460 32 R N 0.427 120.923 120.500 -0.007 0.000 2.081 32 R HA -0.029 4.311 4.340 0.000 0.000 0.235 32 R C 2.161 178.437 176.300 -0.040 0.000 1.131 32 R CA 0.975 57.068 56.100 -0.012 0.000 0.960 32 R CB -0.022 30.255 30.300 -0.039 0.000 0.856 32 R HN 0.150 nan 8.270 nan 0.000 0.436 33 K N -0.207 120.120 120.400 -0.121 0.000 2.076 33 K HA -0.018 4.302 4.320 0.000 0.000 0.204 33 K C 2.229 178.670 176.600 -0.265 0.000 1.051 33 K CA 1.143 57.221 56.287 -0.348 0.000 0.949 33 K CB -0.201 32.105 32.500 -0.323 0.000 0.726 33 K HN 0.262 nan 8.250 nan 0.000 0.443 34 G N 1.005 109.786 108.800 -0.031 0.000 2.450 34 G HA2 -0.278 3.682 3.960 0.000 0.000 0.220 34 G HA3 -0.278 3.682 3.960 0.000 0.000 0.220 34 G C 1.311 176.266 174.900 0.092 0.000 1.130 34 G CA 0.559 45.702 45.100 0.072 0.000 0.760 34 G HN 0.226 nan 8.290 nan 0.000 0.557 35 F N 1.952 121.877 119.950 -0.041 0.000 2.098 35 F HA 0.018 4.545 4.527 0.000 0.000 0.294 35 F C 2.906 178.696 175.800 -0.016 0.000 1.107 35 F CA 1.746 59.733 58.000 -0.022 0.000 1.234 35 F CB -0.340 38.641 39.000 -0.032 0.000 1.002 35 F HN 0.135 nan 8.300 nan 0.000 0.472 36 S N -0.485 115.204 115.700 -0.018 0.000 2.368 36 S HA -0.218 4.252 4.470 0.000 0.000 0.225 36 S C 1.969 176.546 174.600 -0.038 0.000 1.030 36 S CA 1.488 59.629 58.200 -0.098 0.000 0.999 36 S CB -0.890 62.264 63.200 -0.076 0.000 0.844 36 S HN 0.538 nan 8.310 nan 0.000 0.459 37 Y N 0.523 120.784 120.300 -0.066 0.000 2.352 37 Y HA -0.059 4.491 4.550 0.000 0.000 0.292 37 Y C 2.332 178.170 175.900 -0.104 0.000 1.136 37 Y CA 0.086 58.147 58.100 -0.065 0.000 1.227 37 Y CB -0.100 38.342 38.460 -0.030 0.000 0.991 37 Y HN 0.213 nan 8.280 nan 0.000 0.545 38 L N -0.533 120.690 121.223 -0.001 0.000 2.093 38 L HA -0.132 4.208 4.340 0.000 0.000 0.208 38 L C 2.013 178.790 176.870 -0.155 0.000 1.085 38 L CA 1.265 56.051 54.840 -0.090 0.000 0.755 38 L CB -0.689 41.281 42.059 -0.148 0.000 0.904 38 L HN -0.053 nan 8.230 nan 0.000 0.435 39 V N -0.699 119.062 119.914 -0.255 0.000 2.307 39 V HA -0.280 3.840 4.120 0.000 0.000 0.245 39 V C 2.481 178.517 176.094 -0.097 0.000 1.045 39 V CA 2.223 64.391 62.300 -0.221 0.000 1.024 39 V CB -1.010 30.654 31.823 -0.264 0.000 0.651 39 V HN 0.522 nan 8.190 nan 0.000 0.449 40 T N 0.488 115.015 114.554 -0.046 0.000 2.652 40 T HA -0.204 4.146 4.350 0.000 0.000 0.267 40 T C 2.066 176.750 174.700 -0.027 0.000 1.039 40 T CA 1.830 63.923 62.100 -0.012 0.000 1.153 40 T CB -0.529 68.362 68.868 0.037 0.000 0.863 40 T HN 0.567 nan 8.240 nan 0.000 0.428 41 A N 1.020 123.823 122.820 -0.029 0.000 1.986 41 A HA -0.165 4.155 4.320 0.000 0.000 0.220 41 A C 2.516 180.079 177.584 -0.035 0.000 1.171 41 A CA 2.231 54.246 52.037 -0.036 0.000 0.640 41 A CB -1.192 17.788 19.000 -0.033 0.000 0.811 41 A HN 0.511 nan 8.150 nan 0.000 0.451 42 T N -0.020 114.507 114.554 -0.045 0.000 2.812 42 T HA 0.076 4.426 4.350 0.000 0.000 0.264 42 T C 2.255 176.935 174.700 -0.032 0.000 1.042 42 T CA 1.314 63.388 62.100 -0.044 0.000 1.140 42 T CB -0.407 68.424 68.868 -0.061 0.000 0.870 42 T HN 0.608 nan 8.240 nan 0.000 0.445 43 A N 0.816 123.617 122.820 -0.032 0.000 1.908 43 A HA -0.154 4.166 4.320 0.000 0.000 0.218 43 A C 2.689 180.267 177.584 -0.010 0.000 1.181 43 A CA 1.639 53.665 52.037 -0.019 0.000 0.627 43 A CB -1.390 17.600 19.000 -0.017 0.000 0.818 43 A HN 0.636 nan 8.150 nan 0.000 0.445 44 C N -1.278 118.013 119.300 -0.015 0.000 2.413 44 C HA -0.084 4.376 4.460 0.000 0.000 0.276 44 C C 2.724 177.716 174.990 0.002 0.000 1.236 44 C CA 1.058 60.069 59.018 -0.011 0.000 1.735 44 C CB -1.382 26.345 27.740 -0.021 0.000 2.031 44 C HN 0.470 nan 8.230 nan 0.000 0.474 45 V N 1.617 121.530 119.914 -0.001 0.000 2.332 45 V HA -0.252 3.868 4.120 0.000 0.000 0.248 45 V C 2.737 178.857 176.094 0.042 0.000 1.055 45 V CA 2.306 64.614 62.300 0.013 0.000 1.038 45 V CB -1.375 30.444 31.823 -0.006 0.000 0.651 45 V HN 0.621 nan 8.190 nan 0.000 0.450 46 A N -0.218 122.616 122.820 0.023 0.000 1.908 46 A HA -0.232 4.088 4.320 0.000 0.000 0.218 46 A C 2.394 180.035 177.584 0.096 0.000 1.181 46 A CA 2.594 54.658 52.037 0.046 0.000 0.627 46 A CB -0.926 18.082 19.000 0.012 0.000 0.818 46 A HN 0.523 nan 8.150 nan 0.000 0.445 47 T N 0.006 114.590 114.554 0.050 0.000 2.857 47 T HA 0.117 4.467 4.350 0.000 0.000 0.266 47 T C 2.185 176.901 174.700 0.027 0.000 1.048 47 T CA 1.199 63.318 62.100 0.032 0.000 1.139 47 T CB -0.340 68.532 68.868 0.007 0.000 0.874 47 T HN 0.569 nan 8.240 nan 0.000 0.455 48 A N 0.474 123.315 122.820 0.035 0.000 2.015 48 A HA -0.056 4.264 4.320 0.000 0.000 0.219 48 A C 2.028 179.633 177.584 0.035 0.000 1.163 48 A CA 1.233 53.281 52.037 0.020 0.000 0.646 48 A CB -0.809 18.204 19.000 0.021 0.000 0.806 48 A HN 0.609 nan 8.150 nan 0.000 0.448 49 Y N 0.458 120.736 120.300 -0.037 0.000 2.130 49 Y HA 0.024 4.574 4.550 0.000 0.000 0.287 49 Y C 2.637 178.508 175.900 -0.047 0.000 1.124 49 Y CA 1.273 59.350 58.100 -0.037 0.000 1.118 49 Y CB -0.725 37.716 38.460 -0.031 0.000 0.994 49 Y HN 0.276 nan 8.280 nan 0.000 0.497 50 A N 1.094 123.886 122.820 -0.047 0.000 1.892 50 A HA -0.223 4.097 4.320 0.000 0.000 0.218 50 A C 2.444 179.902 177.584 -0.211 0.000 1.188 50 A CA 2.570 54.515 52.037 -0.154 0.000 0.631 50 A CB -1.709 17.286 19.000 -0.009 0.000 0.822 50 A HN 0.696 nan 8.150 nan 0.000 0.447 51 A N -0.197 122.538 122.820 -0.142 0.000 1.865 51 A HA -0.215 4.105 4.320 0.000 0.000 0.217 51 A C 2.187 179.659 177.584 -0.186 0.000 1.191 51 A CA 2.264 54.212 52.037 -0.149 0.000 0.623 51 A CB -0.552 18.392 19.000 -0.093 0.000 0.826 51 A HN 0.444 nan 8.150 nan 0.000 0.444 52 K N 0.254 120.550 120.400 -0.174 0.000 2.089 52 K HA -0.230 4.090 4.320 0.000 0.000 0.210 52 K C 1.650 178.117 176.600 -0.222 0.000 1.048 52 K CA 2.123 58.308 56.287 -0.171 0.000 0.926 52 K CB -0.615 31.798 32.500 -0.146 0.000 0.714 52 K HN 0.554 nan 8.250 nan 0.000 0.448 53 N N 0.471 118.978 118.700 -0.321 0.000 2.080 53 N HA -0.131 4.609 4.740 0.000 0.000 0.189 53 N C 2.058 177.396 175.510 -0.287 0.000 1.036 53 N CA 1.500 54.361 53.050 -0.314 0.000 0.846 53 N CB -0.437 37.795 38.487 -0.425 0.000 1.015 53 N HN 0.001 nan 8.380 nan 0.000 0.423 54 V N 1.591 121.297 119.914 -0.346 0.000 2.282 54 V HA -0.193 3.927 4.120 0.000 0.000 0.249 54 V C 2.579 178.316 176.094 -0.595 0.000 1.057 54 V CA 1.326 63.303 62.300 -0.538 0.000 1.032 54 V CB -0.609 30.876 31.823 -0.563 0.000 0.645 54 V HN 0.057 nan 8.190 nan 0.000 0.447 55 V N -0.197 119.499 119.914 -0.363 0.000 2.332 55 V HA -0.295 3.825 4.120 0.000 0.000 0.248 55 V C 2.569 178.595 176.094 -0.114 0.000 1.055 55 V CA 2.673 64.848 62.300 -0.210 0.000 1.038 55 V CB -0.996 30.752 31.823 -0.126 0.000 0.651 55 V HN 0.638 nan 8.190 nan 0.000 0.450 56 T N -0.473 114.007 114.554 -0.124 0.000 2.708 56 T HA -0.271 4.079 4.350 0.000 0.000 0.266 56 T C 1.920 176.607 174.700 -0.021 0.000 1.037 56 T CA 1.819 63.879 62.100 -0.066 0.000 1.146 56 T CB -0.263 68.555 68.868 -0.082 0.000 0.865 56 T HN 0.583 nan 8.240 nan 0.000 0.435 57 Q N -0.065 119.710 119.800 -0.041 0.000 2.084 57 Q HA 0.003 4.343 4.340 0.000 0.000 0.202 57 Q C 2.117 178.267 176.000 0.251 0.000 0.978 57 Q CA 1.378 57.221 55.803 0.066 0.000 0.844 57 Q CB -0.327 28.437 28.738 0.045 0.000 0.898 57 Q HN 0.572 nan 8.270 nan 0.000 0.426 58 F N 0.198 120.127 119.950 -0.034 0.000 2.113 58 F HA -0.210 4.317 4.527 0.000 0.000 0.297 58 F C 2.170 177.953 175.800 -0.027 0.000 1.103 58 F CA -0.072 57.911 58.000 -0.029 0.000 1.248 58 F CB -0.053 38.931 39.000 -0.028 0.000 0.999 58 F HN 0.090 nan 8.300 nan 0.000 0.475 59 I N 0.719 121.392 120.570 0.171 0.000 2.151 59 I HA -0.303 3.867 4.170 0.000 0.000 0.243 59 I C 2.625 178.773 176.117 0.052 0.000 1.080 59 I CA 1.973 63.321 61.300 0.079 0.000 1.339 59 I CB -1.608 36.415 38.000 0.039 0.000 1.039 59 I HN 0.120 nan 8.210 nan 0.000 0.409 60 S N 0.342 116.072 115.700 0.051 0.000 2.515 60 S HA -0.093 4.377 4.470 0.000 0.000 0.231 60 S C 1.976 176.592 174.600 0.026 0.000 0.987 60 S CA 0.860 59.077 58.200 0.029 0.000 0.936 60 S CB -0.700 62.513 63.200 0.021 0.000 0.766 60 S HN 0.571 nan 8.310 nan 0.000 0.528 61 S N 1.643 117.367 115.700 0.040 0.000 2.447 61 S HA 0.132 4.602 4.470 0.000 0.000 0.233 61 S C 1.561 176.154 174.600 -0.010 0.000 1.006 61 S CA 0.396 58.602 58.200 0.010 0.000 0.957 61 S CB -0.673 62.520 63.200 -0.011 0.000 0.773 61 S HN 0.565 nan 8.310 nan 0.000 0.507 62 L N 2.106 123.326 121.223 -0.005 0.000 2.558 62 L HA 0.200 4.540 4.340 0.000 0.000 0.225 62 L C 1.266 178.127 176.870 -0.016 0.000 1.128 62 L CA 0.078 54.909 54.840 -0.015 0.000 0.868 62 L CB -0.192 41.860 42.059 -0.012 0.000 1.006 62 L HN 0.446 nan 8.230 nan 0.000 0.454 63 S N -0.197 115.496 115.700 -0.011 0.000 2.707 63 S HA 0.584 5.054 4.470 0.000 0.000 0.276 63 S C 0.464 175.052 174.600 -0.020 0.000 1.179 63 S CA -0.589 57.602 58.200 -0.015 0.000 0.992 63 S CB 1.405 64.599 63.200 -0.010 0.000 1.030 63 S HN 0.105 nan 8.310 nan 0.000 0.554 64 A N 1.941 124.747 122.820 -0.024 0.000 2.591 64 A HA 0.373 4.693 4.320 0.000 0.000 0.244 64 A C 0.915 178.485 177.584 -0.024 0.000 1.031 64 A CA 0.202 52.222 52.037 -0.029 0.000 0.767 64 A CB -1.176 17.804 19.000 -0.033 0.000 0.942 64 A HN 1.384 nan 8.150 nan 0.000 0.514 65 S N 2.385 118.069 115.700 -0.026 0.000 2.617 65 S HA 0.525 4.995 4.470 0.000 0.000 0.269 65 S C 1.448 176.036 174.600 -0.021 0.000 1.292 65 S CA -0.214 57.973 58.200 -0.022 0.000 1.010 65 S CB 1.283 64.468 63.200 -0.024 0.000 0.944 65 S HN 1.764 nan 8.310 nan 0.000 0.536 66 A N 1.710 124.521 122.820 -0.016 0.000 1.927 66 A HA -0.246 4.074 4.320 0.000 0.000 0.220 66 A C 1.959 179.533 177.584 -0.016 0.000 1.185 66 A CA 2.106 54.135 52.037 -0.013 0.000 0.639 66 A CB -1.284 17.710 19.000 -0.010 0.000 0.820 66 A HN 1.021 nan 8.150 nan 0.000 0.451 67 D N -0.359 120.029 120.400 -0.019 0.000 2.178 67 D HA -0.090 4.550 4.640 0.000 0.000 0.202 67 D C 1.806 178.089 176.300 -0.028 0.000 0.974 67 D CA 1.527 55.514 54.000 -0.021 0.000 0.841 67 D CB -0.650 40.137 40.800 -0.022 0.000 0.953 67 D HN 0.291 nan 8.370 nan 0.000 0.478 68 V N 1.161 121.055 119.914 -0.034 0.000 2.346 68 V HA -0.151 3.969 4.120 0.000 0.000 0.244 68 V C 2.855 178.923 176.094 -0.044 0.000 1.037 68 V CA 0.862 63.134 62.300 -0.046 0.000 1.029 68 V CB -0.486 31.307 31.823 -0.050 0.000 0.663 68 V HN 0.167 nan 8.190 nan 0.000 0.454 69 L N 0.403 121.607 121.223 -0.031 0.000 2.127 69 L HA -0.163 4.177 4.340 0.000 0.000 0.211 69 L C 2.643 179.505 176.870 -0.013 0.000 1.089 69 L CA 1.422 56.249 54.840 -0.021 0.000 0.757 69 L CB -0.777 41.274 42.059 -0.013 0.000 0.899 69 L HN 0.382 nan 8.230 nan 0.000 0.434 70 A N -0.268 122.544 122.820 -0.013 0.000 2.131 70 A HA -0.106 4.214 4.320 0.000 0.000 0.220 70 A C 1.921 179.504 177.584 -0.001 0.000 1.158 70 A CA 1.258 53.291 52.037 -0.005 0.000 0.665 70 A CB -0.398 18.598 19.000 -0.008 0.000 0.795 70 A HN 0.480 nan 8.150 nan 0.000 0.460 71 L N -1.274 119.939 121.223 -0.016 0.000 2.959 71 L HA 0.123 4.463 4.340 0.000 0.000 0.259 71 L C 2.148 178.998 176.870 -0.033 0.000 1.185 71 L CA 0.513 55.342 54.840 -0.020 0.000 0.998 71 L CB 0.139 42.165 42.059 -0.055 0.000 1.337 71 L HN 0.405 nan 8.230 nan 0.000 0.555 72 S N 1.623 117.317 115.700 -0.010 0.000 2.353 72 S HA -0.129 4.341 4.470 0.000 0.000 0.222 72 S C 0.871 175.572 174.600 0.168 0.000 1.035 72 S CA 1.216 59.420 58.200 0.007 0.000 1.025 72 S CB 0.106 63.319 63.200 0.021 0.000 0.902 72 S HN 0.543 nan 8.310 nan 0.000 0.440 73 K N -0.115 120.410 120.400 0.207 0.000 2.426 73 K HA 0.651 4.971 4.320 0.000 0.000 0.251 73 K C -1.132 175.577 176.600 0.181 0.000 0.941 73 K CA -0.907 55.566 56.287 0.310 0.000 0.808 73 K CB 1.788 34.375 32.500 0.145 0.000 1.265 73 K HN 0.332 nan 8.250 nan 0.000 0.432 74 I N 1.351 121.979 120.570 0.095 0.000 2.530 74 I HA 0.240 4.410 4.170 0.000 0.000 0.297 74 I C -1.123 174.886 176.117 -0.180 0.000 1.011 74 I CA -0.733 60.551 61.300 -0.026 0.000 1.107 74 I CB 1.942 39.944 38.000 0.003 0.000 1.285 74 I HN 0.912 nan 8.210 nan 0.000 0.436 75 E N 7.854 127.952 120.200 -0.170 0.000 2.129 75 E HA 0.514 4.864 4.350 0.000 0.000 0.268 75 E C -1.473 174.958 176.600 -0.282 0.000 0.900 75 E CA -0.701 55.568 56.400 -0.219 0.000 0.755 75 E CB 1.732 31.345 29.700 -0.145 0.000 1.117 75 E HN 0.516 nan 8.360 nan 0.000 0.410 76 I N 2.791 123.119 120.570 -0.403 0.000 2.412 76 I HA 0.261 4.431 4.170 0.000 0.000 0.296 76 I C 0.114 176.023 176.117 -0.346 0.000 0.987 76 I CA -1.085 59.915 61.300 -0.500 0.000 1.180 76 I CB 1.720 39.208 38.000 -0.853 0.000 1.340 76 I HN 0.508 nan 8.210 nan 0.000 0.455 77 K N 5.980 126.246 120.400 -0.223 0.000 2.273 77 K HA 0.311 4.631 4.320 0.000 0.000 0.287 77 K C 0.810 177.338 176.600 -0.120 0.000 1.089 77 K CA -0.365 55.843 56.287 -0.131 0.000 0.909 77 K CB 0.619 33.094 32.500 -0.043 0.000 1.123 77 K HN 0.666 nan 8.250 nan 0.000 0.473 78 L N 2.322 123.421 121.223 -0.206 0.000 2.189 78 L HA -0.225 4.115 4.340 0.000 0.000 0.214 78 L C 1.800 178.723 176.870 0.089 0.000 1.097 78 L CA 0.989 55.679 54.840 -0.251 0.000 0.764 78 L CB -0.356 41.515 42.059 -0.314 0.000 0.900 78 L HN 0.631 nan 8.230 nan 0.000 0.436 79 S N -0.711 115.038 115.700 0.081 0.000 2.423 79 S HA -0.200 4.270 4.470 0.000 0.000 0.231 79 S C 1.694 176.375 174.600 0.135 0.000 1.014 79 S CA 1.307 59.579 58.200 0.120 0.000 0.965 79 S CB -0.266 62.982 63.200 0.080 0.000 0.785 79 S HN 0.537 nan 8.310 nan 0.000 0.495 80 D N 0.949 121.424 120.400 0.125 0.000 2.317 80 D HA -0.016 4.624 4.640 0.000 0.000 0.211 80 D C 0.146 176.564 176.300 0.196 0.000 0.966 80 D CA 0.436 54.524 54.000 0.147 0.000 0.876 80 D CB 0.115 41.007 40.800 0.153 0.000 0.927 80 D HN 0.318 nan 8.370 nan 0.000 0.519 81 I N 3.400 124.123 120.570 0.256 0.000 2.330 81 I HA 0.245 4.415 4.170 0.000 0.000 0.286 81 I C -2.191 174.174 176.117 0.412 0.000 1.025 81 I CA -1.913 59.597 61.300 0.351 0.000 1.197 81 I CB 1.924 40.209 38.000 0.474 0.000 1.358 81 I HN -0.146 nan 8.210 nan 0.000 0.467 82 P HA 0.238 nan 4.420 nan 0.000 0.279 82 P C -0.529 176.978 177.300 0.345 0.000 1.252 82 P CA -0.535 62.784 63.100 0.365 0.000 0.811 82 P CB 1.081 32.888 31.700 0.178 0.000 1.035 83 E N -0.264 119.945 120.200 0.016 0.000 2.404 83 E HA 0.262 4.612 4.350 0.000 0.000 0.261 83 E C 1.061 177.588 176.600 -0.121 0.000 1.074 83 E CA 0.660 56.837 56.400 -0.371 0.000 0.917 83 E CB -0.186 29.117 29.700 -0.661 0.000 0.965 83 E HN 0.815 nan 8.360 nan 0.000 0.433 84 G N 2.063 110.798 108.800 -0.109 0.000 2.184 84 G HA2 -0.244 3.716 3.960 0.000 0.000 0.264 84 G HA3 -0.244 3.716 3.960 0.000 0.000 0.264 84 G C -0.119 174.772 174.900 -0.015 0.000 0.975 84 G CA 0.236 45.300 45.100 -0.061 0.000 0.642 84 G HN 0.281 nan 8.290 nan 0.000 0.536 85 K N 0.192 120.613 120.400 0.035 0.000 2.545 85 K HA 0.387 4.707 4.320 0.000 0.000 0.252 85 K C -0.651 176.013 176.600 0.107 0.000 0.948 85 K CA -0.994 55.327 56.287 0.057 0.000 0.827 85 K CB 1.463 34.004 32.500 0.069 0.000 1.128 85 K HN 0.221 nan 8.250 nan 0.000 0.429 86 N N 1.306 120.041 118.700 0.059 0.000 2.499 86 N HA 0.317 5.057 4.740 0.000 0.000 0.281 86 N C -1.028 174.531 175.510 0.081 0.000 1.098 86 N CA -0.268 52.832 53.050 0.084 0.000 0.979 86 N CB 0.864 39.339 38.487 -0.021 0.000 1.121 86 N HN 0.177 nan 8.380 nan 0.000 0.466 87 V N 1.430 121.432 119.914 0.146 0.000 2.680 87 V HA 0.823 4.943 4.120 0.000 0.000 0.309 87 V C -0.355 175.774 176.094 0.059 0.000 1.052 87 V CA -1.043 61.271 62.300 0.024 0.000 0.908 87 V CB 1.344 33.163 31.823 -0.006 0.000 1.001 87 V HN 0.851 nan 8.190 nan 0.000 0.431 88 A N 4.028 126.783 122.820 -0.109 0.000 2.343 88 A HA 0.953 5.273 4.320 0.000 0.000 0.316 88 A C -1.236 176.180 177.584 -0.280 0.000 1.104 88 A CA -0.305 51.789 52.037 0.095 0.000 0.768 88 A CB 0.762 19.996 19.000 0.390 0.000 1.213 88 A HN 0.578 nan 8.150 nan 0.000 0.456 89 F N 0.566 120.567 119.950 0.085 0.000 2.575 89 F HA 0.565 5.092 4.527 0.000 0.000 0.330 89 F C 0.518 176.342 175.800 0.040 0.000 1.056 89 F CA -0.904 57.125 58.000 0.049 0.000 0.964 89 F CB 1.834 40.848 39.000 0.024 0.000 1.258 89 F HN 0.508 nan 8.300 nan 0.000 0.484 90 K N 1.392 121.937 120.400 0.240 0.000 2.262 90 K HA 0.244 4.564 4.320 0.000 0.000 0.282 90 K C -1.885 174.852 176.600 0.228 0.000 1.066 90 K CA -0.297 56.085 56.287 0.158 0.000 0.901 90 K CB 0.623 33.177 32.500 0.090 0.000 1.089 90 K HN 0.709 nan 8.250 nan 0.000 0.476 91 W N 5.606 126.890 121.300 -0.027 0.000 2.619 91 W HA 0.312 4.972 4.660 0.000 0.000 0.327 91 W C -0.561 175.917 176.519 -0.068 0.000 1.027 91 W CA -0.670 56.644 57.345 -0.052 0.000 1.233 91 W CB 0.873 30.288 29.460 -0.075 0.000 1.370 91 W HN 0.763 nan 8.180 nan 0.000 0.453 92 R N 4.720 124.931 120.500 -0.483 0.000 3.333 92 R HA -0.209 4.131 4.340 0.000 0.000 0.256 92 R C 1.206 177.334 176.300 -0.285 0.000 1.010 92 R CA 1.240 57.018 56.100 -0.538 0.000 0.680 92 R CB -1.670 28.050 30.300 -0.967 0.000 1.102 92 R HN 1.416 nan 8.270 nan 0.000 0.440 93 G N -0.576 108.128 108.800 -0.160 0.000 2.270 93 G HA2 -0.409 3.551 3.960 0.000 0.000 0.268 93 G HA3 -0.409 3.551 3.960 0.000 0.000 0.268 93 G C 0.163 175.010 174.900 -0.089 0.000 0.982 93 G CA 1.353 46.389 45.100 -0.106 0.000 0.628 93 G HN 0.449 nan 8.290 nan 0.000 0.544 94 K N 0.722 121.064 120.400 -0.096 0.000 2.203 94 K HA 0.520 4.840 4.320 0.000 0.000 0.251 94 K C -2.749 173.815 176.600 -0.060 0.000 0.944 94 K CA -2.302 53.933 56.287 -0.087 0.000 0.829 94 K CB 1.970 34.407 32.500 -0.105 0.000 1.125 94 K HN -0.080 nan 8.250 nan 0.000 0.430 95 P HA -0.026 nan 4.420 nan 0.000 0.266 95 P C -1.234 175.896 177.300 -0.283 0.000 1.195 95 P CA -0.228 62.742 63.100 -0.218 0.000 0.768 95 P CB 0.408 31.886 31.700 -0.371 0.000 0.838 96 L N 4.993 126.126 121.223 -0.151 0.000 2.342 96 L HA 0.506 4.846 4.340 0.000 0.000 0.276 96 L C -1.431 175.477 176.870 0.064 0.000 0.997 96 L CA -0.497 54.292 54.840 -0.085 0.000 0.838 96 L CB 0.118 42.200 42.059 0.040 0.000 1.224 96 L HN 0.084 nan 8.230 nan 0.000 0.416 97 F N 4.898 124.865 119.950 0.029 0.000 2.410 97 F HA 0.563 5.090 4.527 0.000 0.000 0.348 97 F C 0.236 176.111 175.800 0.123 0.000 1.106 97 F CA -0.839 57.210 58.000 0.081 0.000 1.163 97 F CB 1.572 40.562 39.000 -0.017 0.000 1.129 97 F HN 0.109 nan 8.300 nan 0.000 0.516 98 V N 4.604 124.793 119.914 0.459 0.000 2.439 98 V HA 0.386 4.506 4.120 0.000 0.000 0.277 98 V C -0.233 176.129 176.094 0.446 0.000 1.008 98 V CA -0.903 61.621 62.300 0.374 0.000 0.846 98 V CB 1.305 33.309 31.823 0.302 0.000 1.031 98 V HN 0.714 nan 8.190 nan 0.000 0.441 99 R N 2.397 123.171 120.500 0.457 0.000 2.532 99 R HA 0.484 4.824 4.340 0.000 0.000 0.295 99 R C -0.558 176.057 176.300 0.526 0.000 0.968 99 R CA -0.653 55.696 56.100 0.414 0.000 0.916 99 R CB 1.170 31.632 30.300 0.270 0.000 1.124 99 R HN 0.855 nan 8.270 nan 0.000 0.463 100 H N 4.625 123.844 119.070 0.248 0.000 2.820 100 H HA 0.212 4.768 4.556 0.000 0.000 0.278 100 H C -0.428 174.796 175.328 -0.172 0.000 1.142 100 H CA -0.616 55.320 56.048 -0.186 0.000 1.346 100 H CB 0.443 30.063 29.762 -0.237 0.000 1.438 100 H HN 0.343 nan 8.280 nan 0.000 0.473 101 R N 2.920 123.381 120.500 -0.066 0.000 2.340 101 R HA 0.074 4.414 4.340 0.000 0.000 0.300 101 R C 0.383 176.534 176.300 -0.249 0.000 1.069 101 R CA -0.309 55.727 56.100 -0.107 0.000 0.984 101 R CB 0.971 31.258 30.300 -0.021 0.000 1.003 101 R HN 0.631 nan 8.270 nan 0.000 0.459 102 T N -0.181 114.245 114.554 -0.214 0.000 2.868 102 T HA 0.018 4.368 4.350 0.000 0.000 0.292 102 T C 1.229 175.839 174.700 -0.151 0.000 1.028 102 T CA -0.877 61.087 62.100 -0.225 0.000 1.059 102 T CB 1.052 69.820 68.868 -0.167 0.000 0.991 102 T HN 0.411 nan 8.240 nan 0.000 0.531 103 Q N 0.562 120.279 119.800 -0.138 0.000 2.364 103 Q HA -0.056 4.284 4.340 0.000 0.000 0.209 103 Q C 2.410 178.370 176.000 -0.066 0.000 0.977 103 Q CA 1.502 57.249 55.803 -0.093 0.000 0.885 103 Q CB -1.065 27.624 28.738 -0.082 0.000 0.941 103 Q HN 0.901 nan 8.270 nan 0.000 0.464 104 A N 1.405 124.183 122.820 -0.070 0.000 1.854 104 A HA -0.167 4.153 4.320 0.000 0.000 0.214 104 A C 2.028 179.590 177.584 -0.036 0.000 1.192 104 A CA 1.204 53.211 52.037 -0.050 0.000 0.611 104 A CB -0.341 18.625 19.000 -0.055 0.000 0.832 104 A HN 0.351 nan 8.150 nan 0.000 0.442 105 E N -0.098 120.076 120.200 -0.043 0.000 2.077 105 E HA -0.134 4.216 4.350 0.000 0.000 0.193 105 E C 1.807 178.406 176.600 -0.001 0.000 0.989 105 E CA 1.189 57.576 56.400 -0.021 0.000 0.800 105 E CB -0.359 29.324 29.700 -0.028 0.000 0.746 105 E HN 0.693 nan 8.360 nan 0.000 0.452 106 I N 1.991 122.551 120.570 -0.017 0.000 2.530 106 I HA -0.262 3.908 4.170 0.000 0.000 0.257 106 I C 1.746 177.867 176.117 0.008 0.000 1.179 106 I CA 0.592 61.889 61.300 -0.006 0.000 1.440 106 I CB -0.420 37.563 38.000 -0.029 0.000 1.087 106 I HN 0.107 nan 8.210 nan 0.000 0.440 107 N N 0.712 119.415 118.700 0.006 0.000 2.173 107 N HA -0.181 4.559 4.740 0.000 0.000 0.184 107 N C 1.881 177.416 175.510 0.041 0.000 1.025 107 N CA 0.885 53.946 53.050 0.019 0.000 0.852 107 N CB -0.458 38.031 38.487 0.004 0.000 0.998 107 N HN 0.290 nan 8.380 nan 0.000 0.427 108 Q N 1.486 121.308 119.800 0.036 0.000 2.248 108 Q HA -0.201 4.139 4.340 0.000 0.000 0.208 108 Q C 1.714 177.766 176.000 0.088 0.000 0.984 108 Q CA 1.537 57.371 55.803 0.051 0.000 0.875 108 Q CB -0.160 28.605 28.738 0.043 0.000 0.910 108 Q HN 0.296 nan 8.270 nan 0.000 0.433 109 E N -0.476 119.781 120.200 0.094 0.000 2.047 109 E HA -0.109 4.241 4.350 0.000 0.000 0.191 109 E C 1.727 178.468 176.600 0.236 0.000 0.987 109 E CA 1.619 58.101 56.400 0.137 0.000 0.799 109 E CB -0.656 29.097 29.700 0.088 0.000 0.752 109 E HN 0.409 nan 8.360 nan 0.000 0.449 110 A N 0.386 123.338 122.820 0.219 0.000 1.972 110 A HA -0.099 4.221 4.320 0.000 0.000 0.219 110 A C 1.930 179.638 177.584 0.207 0.000 1.169 110 A CA 1.880 54.133 52.037 0.360 0.000 0.635 110 A CB -1.176 17.936 19.000 0.186 0.000 0.810 110 A HN 0.405 nan 8.150 nan 0.000 0.446 111 E N -0.040 120.233 120.200 0.121 0.000 2.773 111 E HA 0.452 4.802 4.350 0.000 0.000 0.302 111 E C -0.446 176.189 176.600 0.059 0.000 1.574 111 E CA 0.247 56.685 56.400 0.064 0.000 1.775 111 E CB -0.966 28.764 29.700 0.051 0.000 1.413 111 E HN 0.324 nan 8.360 nan 0.000 0.471 112 V N 1.810 121.744 119.914 0.033 0.000 2.482 112 V HA 0.173 4.293 4.120 0.000 0.000 0.295 112 V C -0.485 175.563 176.094 -0.076 0.000 1.026 112 V CA -1.283 61.028 62.300 0.018 0.000 0.856 112 V CB 1.972 33.846 31.823 0.085 0.000 1.001 112 V HN 0.511 nan 8.190 nan 0.000 0.424 113 D N 4.250 124.627 120.400 -0.039 0.000 2.422 113 D HA 0.017 4.657 4.640 0.000 0.000 0.263 113 D C 1.483 177.743 176.300 -0.067 0.000 1.334 113 D CA 0.171 54.137 54.000 -0.057 0.000 1.105 113 D CB 1.566 42.353 40.800 -0.023 0.000 1.107 113 D HN 0.343 nan 8.370 nan 0.000 0.522 114 V N 2.291 122.133 119.914 -0.121 0.000 2.511 114 V HA -0.289 3.831 4.120 0.000 0.000 0.257 114 V C 1.994 178.062 176.094 -0.043 0.000 1.088 114 V CA 2.153 64.401 62.300 -0.086 0.000 1.098 114 V CB -0.588 31.169 31.823 -0.110 0.000 0.674 114 V HN 0.523 nan 8.190 nan 0.000 0.470 115 S N -1.580 114.095 115.700 -0.042 0.000 2.552 115 S HA 0.281 4.751 4.470 0.000 0.000 0.246 115 S C 0.658 175.242 174.600 -0.025 0.000 1.019 115 S CA -0.456 57.726 58.200 -0.030 0.000 1.045 115 S CB 0.174 63.359 63.200 -0.026 0.000 0.784 115 S HN 0.446 nan 8.310 nan 0.000 0.453 116 K N 1.287 121.672 120.400 -0.025 0.000 2.644 116 K HA 0.436 4.756 4.320 0.000 0.000 0.198 116 K C -0.810 175.775 176.600 -0.026 0.000 1.113 116 K CA 0.027 56.303 56.287 -0.018 0.000 1.073 116 K CB 0.759 33.255 32.500 -0.006 0.000 0.811 116 K HN 0.419 nan 8.250 nan 0.000 0.508 117 L N 0.675 121.876 121.223 -0.036 0.000 2.408 117 L HA 0.452 4.792 4.340 0.000 0.000 0.268 117 L C 1.368 178.201 176.870 -0.062 0.000 0.986 117 L CA -0.833 53.977 54.840 -0.051 0.000 0.820 117 L CB 2.172 44.206 42.059 -0.041 0.000 1.303 117 L HN -0.088 nan 8.230 nan 0.000 0.411 118 R N 0.256 120.708 120.500 -0.080 0.000 2.119 118 R HA -0.194 4.146 4.340 0.000 0.000 0.246 118 R C 0.010 176.225 176.300 -0.141 0.000 1.146 118 R CA 1.674 57.711 56.100 -0.103 0.000 0.962 118 R CB -0.159 30.076 30.300 -0.108 0.000 0.863 118 R HN 0.535 nan 8.270 nan 0.000 0.442 119 D N 0.917 121.244 120.400 -0.122 0.000 2.514 119 D HA 0.140 4.780 4.640 0.000 0.000 0.267 119 D C -2.363 173.911 176.300 -0.044 0.000 1.165 119 D CA -2.538 51.385 54.000 -0.127 0.000 0.958 119 D CB 0.660 41.403 40.800 -0.095 0.000 0.992 119 D HN -0.009 nan 8.370 nan 0.000 0.506 120 P HA -0.042 nan 4.420 nan 0.000 0.254 120 P C -0.857 176.457 177.300 0.023 0.000 1.186 120 P CA 0.367 63.461 63.100 -0.010 0.000 0.868 120 P CB 0.211 31.898 31.700 -0.021 0.000 0.856 121 Q N 1.572 121.405 119.800 0.055 0.000 2.313 121 Q HA 0.239 4.579 4.340 0.000 0.000 0.260 121 Q C -0.787 175.310 176.000 0.161 0.000 0.972 121 Q CA -0.533 55.328 55.803 0.098 0.000 0.886 121 Q CB 2.262 31.057 28.738 0.096 0.000 1.373 121 Q HN 0.586 nan 8.270 nan 0.000 0.416 122 H N 0.838 119.937 119.070 0.049 0.000 2.495 122 H HA 0.041 4.597 4.556 0.000 0.000 0.350 122 H C 0.459 175.828 175.328 0.068 0.000 1.202 122 H CA -0.278 55.802 56.048 0.054 0.000 1.322 122 H CB 1.509 31.298 29.762 0.044 0.000 1.544 122 H HN 0.831 nan 8.280 nan 0.000 0.565 123 D N 1.955 122.322 120.400 -0.054 0.000 2.203 123 D HA -0.212 4.428 4.640 0.000 0.000 0.199 123 D C 2.082 178.340 176.300 -0.069 0.000 0.997 123 D CA 1.527 55.479 54.000 -0.081 0.000 0.863 123 D CB 0.035 40.734 40.800 -0.169 0.000 0.928 123 D HN 0.526 nan 8.370 nan 0.000 0.458 124 L N 0.313 121.444 121.223 -0.153 0.000 1.997 124 L HA -0.230 4.111 4.340 0.000 0.000 0.216 124 L C 1.973 178.864 176.870 0.034 0.000 1.074 124 L CA 1.760 56.573 54.840 -0.045 0.000 0.763 124 L CB -0.612 41.444 42.059 -0.005 0.000 0.890 124 L HN 0.175 nan 8.230 nan 0.000 0.434 125 D N -0.732 119.708 120.400 0.067 0.000 2.312 125 D HA -0.083 4.557 4.640 0.000 0.000 0.211 125 D C 2.230 178.591 176.300 0.101 0.000 0.964 125 D CA 0.830 54.881 54.000 0.085 0.000 0.877 125 D CB 0.102 40.958 40.800 0.092 0.000 0.924 125 D HN 0.444 nan 8.370 nan 0.000 0.515 126 R N 0.618 121.182 120.500 0.108 0.000 2.051 126 R HA 0.074 4.414 4.340 0.000 0.000 0.218 126 R C 1.739 178.148 176.300 0.183 0.000 1.188 126 R CA 0.340 56.521 56.100 0.135 0.000 0.992 126 R CB -0.377 30.003 30.300 0.134 0.000 0.883 126 R HN 0.069 nan 8.270 nan 0.000 0.444 127 V N -0.516 119.507 119.914 0.181 0.000 3.906 127 V HA 0.174 4.294 4.120 0.000 0.000 0.265 127 V C 0.697 176.915 176.094 0.205 0.000 0.910 127 V CA -0.066 62.384 62.300 0.250 0.000 0.858 127 V CB 0.577 32.537 31.823 0.229 0.000 1.199 127 V HN 0.240 nan 8.190 nan 0.000 0.390 128 K N -1.625 118.895 120.400 0.200 0.000 2.988 128 K HA 0.334 4.654 4.320 0.000 0.000 0.198 128 K C 0.031 176.663 176.600 0.054 0.000 1.634 128 K CA -0.249 56.105 56.287 0.112 0.000 1.307 128 K CB 0.596 33.165 32.500 0.115 0.000 1.949 128 K HN 0.490 nan 8.250 nan 0.000 0.596 129 K N 2.134 122.583 120.400 0.083 0.000 2.389 129 K HA 0.235 4.555 4.320 0.000 0.000 0.261 129 K C -2.445 174.210 176.600 0.092 0.000 1.014 129 K CA -1.971 54.316 56.287 0.001 0.000 0.920 129 K CB 1.862 34.275 32.500 -0.145 0.000 1.149 129 K HN -0.199 nan 8.250 nan 0.000 0.444 130 P HA -0.326 nan 4.420 nan 0.000 0.222 130 P C 0.993 178.296 177.300 0.005 0.000 1.159 130 P CA 1.503 64.615 63.100 0.019 0.000 0.920 130 P CB 0.213 31.898 31.700 -0.025 0.000 0.793 131 E N -1.171 118.971 120.200 -0.095 0.000 2.515 131 E HA -0.165 4.185 4.350 0.000 0.000 0.201 131 E C -0.330 176.067 176.600 -0.339 0.000 1.071 131 E CA 0.682 56.932 56.400 -0.249 0.000 0.880 131 E CB -0.780 28.704 29.700 -0.361 0.000 0.828 131 E HN 0.438 nan 8.360 nan 0.000 0.540 132 W N 0.146 121.564 121.300 0.197 0.000 2.715 132 W HA 0.439 5.099 4.660 0.000 0.000 0.331 132 W C -1.181 175.500 176.519 0.269 0.000 1.031 132 W CA -1.124 56.376 57.345 0.259 0.000 1.237 132 W CB 1.961 31.631 29.460 0.351 0.000 1.378 132 W HN -0.234 nan 8.180 nan 0.000 0.454 133 V N 6.728 126.979 119.914 0.563 0.000 2.407 133 V HA 0.588 4.708 4.120 0.000 0.000 0.291 133 V C -0.823 175.479 176.094 0.346 0.000 1.018 133 V CA -0.714 61.824 62.300 0.396 0.000 0.842 133 V CB 0.980 32.993 31.823 0.316 0.000 0.996 133 V HN 0.487 nan 8.190 nan 0.000 0.426 134 I N 8.072 128.773 120.570 0.218 0.000 2.411 134 I HA 0.464 4.634 4.170 0.000 0.000 0.284 134 I C -0.606 175.439 176.117 -0.121 0.000 1.012 134 I CA -0.308 60.997 61.300 0.009 0.000 1.119 134 I CB 1.531 39.401 38.000 -0.217 0.000 1.261 134 I HN 0.415 nan 8.210 nan 0.000 0.448 135 L N 5.948 127.163 121.223 -0.014 0.000 2.301 135 L HA 0.596 4.936 4.340 0.000 0.000 0.264 135 L C -0.468 176.319 176.870 -0.138 0.000 1.016 135 L CA -1.218 53.584 54.840 -0.065 0.000 0.821 135 L CB 2.483 44.540 42.059 -0.004 0.000 1.346 135 L HN 0.140 nan 8.230 nan 0.000 0.429 136 V N 0.960 120.774 119.914 -0.167 0.000 2.368 136 V HA 0.175 4.295 4.120 0.000 0.000 0.266 136 V C 1.012 176.902 176.094 -0.340 0.000 1.045 136 V CA -0.347 61.841 62.300 -0.188 0.000 0.899 136 V CB 0.930 32.707 31.823 -0.077 0.000 1.006 136 V HN 0.925 nan 8.190 nan 0.000 0.470 137 G N 4.813 113.214 108.800 -0.664 0.000 3.100 137 G HA2 0.265 4.225 3.960 0.000 0.000 0.246 137 G HA3 0.265 4.225 3.960 0.000 0.000 0.246 137 G C -0.063 174.563 174.900 -0.456 0.000 0.898 137 G CA 0.173 44.677 45.100 -0.993 0.000 1.934 137 G HN 0.512 nan 8.290 nan 0.000 0.600 138 V N 0.179 119.916 119.914 -0.294 0.000 2.577 138 V HA 0.233 4.353 4.120 0.000 0.000 0.303 138 V C 0.363 176.364 176.094 -0.155 0.000 1.042 138 V CA -1.496 60.695 62.300 -0.182 0.000 0.872 138 V CB 1.453 33.193 31.823 -0.139 0.000 0.998 138 V HN 0.359 nan 8.190 nan 0.000 0.423 139 C N 4.146 123.393 119.300 -0.088 0.000 2.657 139 C HA 0.203 4.663 4.460 0.000 0.000 0.420 139 C C 2.208 177.241 174.990 0.072 0.000 1.323 139 C CA 0.815 59.838 59.018 0.008 0.000 1.894 139 C CB 0.576 28.387 27.740 0.119 0.000 2.681 139 C HN 1.130 nan 8.230 nan 0.000 0.613 140 T N 1.284 115.947 114.554 0.182 0.000 3.118 140 T HA -0.066 4.284 4.350 0.000 0.000 0.260 140 T C 1.458 176.258 174.700 0.166 0.000 1.139 140 T CA 1.476 63.661 62.100 0.141 0.000 1.085 140 T CB -0.509 68.493 68.868 0.223 0.000 0.934 140 T HN 0.931 nan 8.240 nan 0.000 0.518 141 H N 1.138 120.261 119.070 0.089 0.000 2.281 141 H HA 0.277 4.833 4.556 0.000 0.000 0.310 141 H C 0.558 175.887 175.328 0.001 0.000 1.052 141 H CA 0.810 56.883 56.048 0.042 0.000 1.331 141 H CB 0.054 29.849 29.762 0.055 0.000 1.419 141 H HN 0.279 nan 8.280 nan 0.000 0.518 142 L N 0.615 121.762 121.223 -0.126 0.000 3.025 142 L HA 0.233 4.573 4.340 0.000 0.000 0.307 142 L C 0.703 177.541 176.870 -0.053 0.000 1.303 142 L CA 0.306 55.033 54.840 -0.188 0.000 0.817 142 L CB 1.513 43.368 42.059 -0.340 0.000 1.227 142 L HN 0.776 nan 8.230 nan 0.000 0.571 143 G N -0.471 108.312 108.800 -0.028 0.000 2.175 143 G HA2 -0.294 3.666 3.960 0.000 0.000 0.265 143 G HA3 -0.294 3.666 3.960 0.000 0.000 0.265 143 G C 0.482 175.366 174.900 -0.026 0.000 0.979 143 G CA 0.345 45.425 45.100 -0.034 0.000 0.663 143 G HN 0.467 nan 8.290 nan 0.000 0.533 144 c N -0.679 117.923 118.600 0.004 0.000 2.553 144 c HA 0.584 5.154 4.570 0.000 0.000 0.345 144 c C 1.154 175.229 174.090 -0.026 0.000 1.369 144 c CA -0.385 55.940 56.329 -0.007 0.000 2.447 144 c CB 1.262 43.775 42.510 0.004 0.000 2.358 144 c HN 0.456 nan 8.230 nan 0.000 0.676 145 V N 2.933 122.835 119.914 -0.019 0.000 2.347 145 V HA 0.287 4.407 4.120 0.000 0.000 0.280 145 V C -1.994 174.142 176.094 0.071 0.000 1.021 145 V CA -1.086 61.211 62.300 -0.006 0.000 0.847 145 V CB 0.833 32.651 31.823 -0.009 0.000 0.990 145 V HN 0.785 nan 8.190 nan 0.000 0.444 146 P HA 0.252 nan 4.420 nan 0.000 0.272 146 P C -0.607 176.850 177.300 0.262 0.000 1.248 146 P CA -0.049 63.159 63.100 0.179 0.000 0.799 146 P CB 0.554 32.354 31.700 0.166 0.000 0.997 147 I N 0.103 120.829 120.570 0.260 0.000 2.410 147 I HA 0.420 4.590 4.170 0.000 0.000 0.286 147 I C 0.267 176.511 176.117 0.212 0.000 1.009 147 I CA -0.983 60.452 61.300 0.226 0.000 1.111 147 I CB 1.500 39.639 38.000 0.231 0.000 1.262 147 I HN 0.290 nan 8.210 nan 0.000 0.443 148 A N 4.988 127.866 122.820 0.097 0.000 2.386 148 A HA 0.362 4.682 4.320 0.000 0.000 0.248 148 A C 1.000 178.514 177.584 -0.117 0.000 1.082 148 A CA 0.065 52.031 52.037 -0.119 0.000 0.789 148 A CB 0.160 19.029 19.000 -0.217 0.000 1.025 148 A HN 0.967 nan 8.150 nan 0.000 0.490 149 N N -1.263 117.304 118.700 -0.221 0.000 2.649 149 N HA -0.212 4.528 4.740 0.000 0.000 0.214 149 N C 0.708 176.193 175.510 -0.043 0.000 1.042 149 N CA 1.942 54.919 53.050 -0.122 0.000 1.906 149 N CB -1.937 36.503 38.487 -0.078 0.000 0.898 149 N HN 1.231 nan 8.380 nan 0.000 0.532 150 S N 0.242 115.952 115.700 0.017 0.000 2.645 150 S HA 0.665 5.135 4.470 0.000 0.000 0.266 150 S C 0.822 175.497 174.600 0.125 0.000 1.258 150 S CA 0.645 58.877 58.200 0.053 0.000 0.990 150 S CB 2.036 65.283 63.200 0.078 0.000 0.967 150 S HN 1.450 nan 8.310 nan 0.000 0.556 151 G N 0.673 109.519 108.800 0.077 0.000 2.570 151 G HA2 -0.030 3.930 3.960 0.000 0.000 0.686 151 G HA3 -0.030 3.930 3.960 0.000 0.000 0.686 151 G C -0.506 174.421 174.900 0.044 0.000 1.257 151 G CA -0.145 45.069 45.100 0.189 0.000 0.846 151 G HN 0.594 nan 8.290 nan 0.000 0.627 152 D N -0.500 119.855 120.400 -0.075 0.000 2.264 152 D HA 0.074 4.714 4.640 0.000 0.000 0.208 152 D C 1.482 177.600 176.300 -0.303 0.000 0.966 152 D CA 1.379 55.223 54.000 -0.260 0.000 0.864 152 D CB -0.091 40.438 40.800 -0.451 0.000 0.933 152 D HN 0.282 nan 8.370 nan 0.000 0.499 153 F N -0.878 119.052 119.950 -0.034 0.000 2.855 153 F HA 0.371 4.898 4.527 0.000 0.000 0.317 153 F C 1.759 177.566 175.800 0.012 0.000 1.169 153 F CA -0.506 57.496 58.000 0.004 0.000 1.299 153 F CB 0.442 39.469 39.000 0.045 0.000 0.962 153 F HN -0.069 nan 8.300 nan 0.000 0.506 154 G N 0.316 109.178 108.800 0.102 0.000 2.216 154 G HA2 -0.356 3.604 3.960 0.000 0.000 0.269 154 G HA3 -0.356 3.604 3.960 0.000 0.000 0.269 154 G C 1.253 176.142 174.900 -0.018 0.000 0.981 154 G CA 0.592 45.709 45.100 0.028 0.000 0.658 154 G HN 0.699 nan 8.290 nan 0.000 0.539 155 G N -0.685 108.142 108.800 0.044 0.000 2.672 155 G HA2 0.494 4.454 3.960 0.000 0.000 0.200 155 G HA3 0.494 4.454 3.960 0.000 0.000 0.200 155 G C 0.075 174.774 174.900 -0.335 0.000 1.819 155 G CA 0.259 45.264 45.100 -0.159 0.000 0.902 155 G HN 0.467 nan 8.290 nan 0.000 0.512 156 Y N -1.930 118.509 120.300 0.231 0.000 2.536 156 Y HA 0.604 5.154 4.550 0.000 0.000 0.347 156 Y C -1.296 174.841 175.900 0.395 0.000 1.000 156 Y CA -1.145 57.086 58.100 0.218 0.000 1.051 156 Y CB 2.067 40.587 38.460 0.101 0.000 1.259 156 Y HN 0.392 nan 8.280 nan 0.000 0.468 157 Y N 1.730 122.237 120.300 0.346 0.000 2.326 157 Y HA 0.478 5.028 4.550 0.000 0.000 0.329 157 Y C -1.032 174.982 175.900 0.191 0.000 0.973 157 Y CA -1.791 56.464 58.100 0.259 0.000 1.162 157 Y CB 1.099 39.688 38.460 0.215 0.000 1.147 157 Y HN 0.871 nan 8.280 nan 0.000 0.456 158 C N 10.518 129.580 119.300 -0.396 0.000 2.322 158 C HA 0.344 4.804 4.460 0.000 0.000 0.343 158 C C -1.110 173.405 174.990 -0.792 0.000 1.190 158 C CA -1.858 56.942 59.018 -0.362 0.000 1.704 158 C CB -0.335 27.371 27.740 -0.058 0.000 2.293 158 C HN 0.783 nan 8.230 nan 0.000 0.523 159 P HA 0.000 nan 4.420 nan 0.000 0.244 159 P C 1.158 178.315 177.300 -0.239 0.000 1.211 159 P CA 0.810 63.688 63.100 -0.371 0.000 0.760 159 P CB -0.163 31.504 31.700 -0.055 0.000 0.961 160 c N -1.159 117.277 118.600 -0.273 0.000 2.544 160 c HA 0.044 4.614 4.570 0.000 0.000 0.280 160 c C 1.612 175.305 174.090 -0.662 0.000 1.295 160 c CA 0.926 57.021 56.329 -0.390 0.000 1.702 160 c CB -1.591 40.773 42.510 -0.243 0.000 2.090 160 c HN 0.384 nan 8.230 nan 0.000 0.493 161 H N -1.364 117.696 119.070 -0.017 0.000 2.904 161 H HA 0.414 4.970 4.556 0.000 0.000 0.242 161 H C 1.027 176.312 175.328 -0.072 0.000 1.193 161 H CA 0.651 56.699 56.048 0.000 0.000 0.946 161 H CB 0.116 29.920 29.762 0.070 0.000 2.135 161 H HN 0.491 nan 8.280 nan 0.000 0.652 162 G N 0.396 109.145 108.800 -0.085 0.000 4.686 162 G HA2 -0.348 3.612 3.960 0.000 0.000 0.235 162 G HA3 -0.348 3.612 3.960 0.000 0.000 0.235 162 G C 0.259 174.943 174.900 -0.361 0.000 1.589 162 G CA -0.321 44.716 45.100 -0.105 0.000 1.172 162 G HN 0.409 nan 8.290 nan 0.000 0.660 163 S N 2.606 118.173 115.700 -0.222 0.000 4.418 163 S HA -0.113 4.357 4.470 0.000 0.000 0.200 163 S C 0.053 174.515 174.600 -0.230 0.000 0.535 163 S CA 1.194 59.262 58.200 -0.220 0.000 1.285 163 S CB -0.775 62.414 63.200 -0.019 0.000 2.121 163 S HN 0.761 nan 8.310 nan 0.000 0.326 164 H N 2.300 121.334 119.070 -0.061 0.000 2.467 164 H HA 0.399 4.955 4.556 0.000 0.000 0.326 164 H C -0.410 174.794 175.328 -0.207 0.000 1.094 164 H CA -0.078 56.026 56.048 0.094 0.000 1.253 164 H CB 0.690 30.574 29.762 0.203 0.000 1.439 164 H HN 0.506 nan 8.280 nan 0.000 0.479 165 Y N 1.469 121.922 120.300 0.255 0.000 2.393 165 Y HA 0.088 4.638 4.550 0.000 0.000 0.341 165 Y C 0.723 176.757 175.900 0.223 0.000 0.988 165 Y CA -1.023 57.192 58.100 0.191 0.000 1.078 165 Y CB 1.127 39.755 38.460 0.279 0.000 1.203 165 Y HN 0.645 nan 8.280 nan 0.000 0.453 166 D N 0.846 121.401 120.400 0.259 0.000 2.289 166 D HA 0.252 4.892 4.640 0.000 0.000 0.266 166 D C 1.162 177.611 176.300 0.248 0.000 1.243 166 D CA 0.059 54.211 54.000 0.253 0.000 1.019 166 D CB 0.310 41.223 40.800 0.188 0.000 1.126 166 D HN 0.502 nan 8.370 nan 0.000 0.541 167 A N -1.053 121.870 122.820 0.171 0.000 2.066 167 A HA -0.038 4.283 4.320 0.000 0.000 0.218 167 A C 2.039 179.742 177.584 0.198 0.000 1.157 167 A CA 1.382 53.485 52.037 0.109 0.000 0.670 167 A CB -0.813 18.229 19.000 0.069 0.000 0.804 167 A HN 0.400 nan 8.150 nan 0.000 0.453 168 S N -1.201 114.634 115.700 0.224 0.000 2.548 168 S HA 0.352 4.822 4.470 0.000 0.000 0.215 168 S C 1.116 175.884 174.600 0.281 0.000 0.976 168 S CA 1.078 59.415 58.200 0.229 0.000 0.908 168 S CB -0.433 62.877 63.200 0.183 0.000 0.781 168 S HN 1.805 nan 8.310 nan 0.000 0.519 169 G N 1.902 110.929 108.800 0.377 0.000 2.291 169 G HA2 -0.203 3.757 3.960 0.000 0.000 0.271 169 G HA3 -0.203 3.757 3.960 0.000 0.000 0.271 169 G C -0.299 174.847 174.900 0.409 0.000 1.099 169 G CA -0.207 45.133 45.100 0.401 0.000 0.919 169 G HN 0.536 nan 8.290 nan 0.000 0.496 170 R N -0.768 119.956 120.500 0.374 0.000 2.562 170 R HA 0.556 4.896 4.340 0.000 0.000 0.298 170 R C 0.212 176.538 176.300 0.044 0.000 0.961 170 R CA -1.220 55.026 56.100 0.244 0.000 0.881 170 R CB 1.660 32.032 30.300 0.119 0.000 1.159 170 R HN 0.276 nan 8.270 nan 0.000 0.450 171 I N 3.523 124.022 120.570 -0.117 0.000 2.662 171 I HA -0.068 4.102 4.170 0.000 0.000 0.285 171 I C 0.614 176.504 176.117 -0.379 0.000 1.161 171 I CA 0.671 61.657 61.300 -0.523 0.000 1.415 171 I CB 0.193 37.981 38.000 -0.354 0.000 1.385 171 I HN 0.596 nan 8.210 nan 0.000 0.552 172 R N 5.772 125.972 120.500 -0.500 0.000 1.904 172 R HA 0.276 4.616 4.340 0.000 0.000 0.178 172 R C 0.112 176.226 176.300 -0.310 0.000 1.718 172 R CA -0.030 55.717 56.100 -0.590 0.000 1.331 172 R CB -0.610 28.766 30.300 -1.541 0.000 1.089 172 R HN 0.521 nan 8.270 nan 0.000 0.479 173 K N 0.555 120.857 120.400 -0.163 0.000 2.185 173 K HA 0.446 4.766 4.320 0.000 0.000 0.269 173 K C -0.601 176.062 176.600 0.105 0.000 0.987 173 K CA 0.190 56.541 56.287 0.105 0.000 0.865 173 K CB 1.293 33.997 32.500 0.339 0.000 1.090 173 K HN 0.508 nan 8.250 nan 0.000 0.450 174 G N 3.505 112.317 108.800 0.019 0.000 2.347 174 G HA2 -0.068 3.892 3.960 0.000 0.000 0.477 174 G HA3 -0.068 3.892 3.960 0.000 0.000 0.477 174 G C -2.498 172.317 174.900 -0.141 0.000 1.349 174 G CA -0.747 44.317 45.100 -0.061 0.000 1.000 174 G HN 0.432 nan 8.290 nan 0.000 0.605 175 P HA 0.186 nan 4.420 nan 0.000 0.222 175 P C 1.198 178.277 177.300 -0.369 0.000 1.153 175 P CA 1.415 64.275 63.100 -0.399 0.000 0.798 175 P CB -0.004 31.235 31.700 -0.769 0.000 0.796 176 A N 2.516 125.169 122.820 -0.279 0.000 2.584 176 A HA 0.078 4.398 4.320 0.000 0.000 0.239 176 A C -0.758 176.854 177.584 0.047 0.000 1.043 176 A CA -0.516 51.520 52.037 -0.003 0.000 0.756 176 A CB -0.499 18.563 19.000 0.104 0.000 0.963 176 A HN 0.175 nan 8.150 nan 0.000 0.511 177 P HA -0.052 nan 4.420 nan 0.000 0.214 177 P C 0.113 177.551 177.300 0.230 0.000 1.167 177 P CA 1.213 64.447 63.100 0.223 0.000 0.882 177 P CB 0.025 31.963 31.700 0.398 0.000 0.777 178 Y N -0.116 120.225 120.300 0.068 0.000 2.534 178 Y HA 0.347 4.897 4.550 0.000 0.000 0.338 178 Y C 1.350 177.347 175.900 0.162 0.000 1.279 178 Y CA -1.206 56.945 58.100 0.085 0.000 1.436 178 Y CB -0.387 38.121 38.460 0.081 0.000 1.573 178 Y HN -0.144 nan 8.280 nan 0.000 0.567 179 N N 0.449 119.371 118.700 0.370 0.000 2.417 179 N HA 0.321 5.061 4.740 0.000 0.000 0.300 179 N C -0.979 174.708 175.510 0.296 0.000 1.102 179 N CA -0.669 52.623 53.050 0.402 0.000 0.886 179 N CB 1.249 39.896 38.487 0.266 0.000 1.203 179 N HN 0.457 nan 8.380 nan 0.000 0.496 180 L N 0.614 121.935 121.223 0.164 0.000 2.693 180 L HA -0.124 4.216 4.340 0.000 0.000 0.292 180 L C 1.395 178.265 176.870 0.000 0.000 1.243 180 L CA 0.661 55.447 54.840 -0.090 0.000 0.903 180 L CB -0.092 41.791 42.059 -0.294 0.000 1.160 180 L HN 0.507 nan 8.230 nan 0.000 0.496 181 E N 2.860 123.046 120.200 -0.024 0.000 2.398 181 E HA 0.173 4.523 4.350 0.000 0.000 0.263 181 E C -1.109 175.467 176.600 -0.040 0.000 1.046 181 E CA -0.561 55.835 56.400 -0.007 0.000 0.908 181 E CB 1.068 30.756 29.700 -0.020 0.000 0.963 181 E HN 0.350 nan 8.360 nan 0.000 0.431 182 V N 7.099 126.994 119.914 -0.032 0.000 2.304 182 V HA 0.290 4.410 4.120 0.000 0.000 0.278 182 V C -1.830 174.178 176.094 -0.144 0.000 1.018 182 V CA -1.385 60.852 62.300 -0.104 0.000 0.814 182 V CB 0.807 32.613 31.823 -0.029 0.000 1.021 182 V HN 0.718 nan 8.190 nan 0.000 0.440 183 P HA 0.234 nan 4.420 nan 0.000 0.274 183 P C 0.128 177.258 177.300 -0.283 0.000 1.246 183 P CA -0.157 62.814 63.100 -0.216 0.000 0.795 183 P CB 0.695 32.219 31.700 -0.294 0.000 1.006 184 T N 1.653 116.161 114.554 -0.076 0.000 2.855 184 T HA 0.299 4.649 4.350 0.000 0.000 0.322 184 T C 0.189 174.942 174.700 0.089 0.000 1.088 184 T CA 0.742 62.879 62.100 0.062 0.000 1.104 184 T CB -0.342 68.570 68.868 0.073 0.000 0.996 184 T HN 0.658 nan 8.240 nan 0.000 0.549 185 Y N -1.188 119.011 120.300 -0.169 0.000 2.961 185 Y HA 0.482 5.032 4.550 0.000 0.000 0.391 185 Y C -1.261 174.506 175.900 -0.222 0.000 1.385 185 Y CA -1.625 56.320 58.100 -0.259 0.000 1.106 185 Y CB 0.813 39.038 38.460 -0.391 0.000 2.965 185 Y HN 0.722 nan 8.280 nan 0.000 0.351 186 Q N 0.404 119.905 119.800 -0.498 0.000 3.107 186 Q HA 0.521 4.861 4.340 0.000 0.000 0.319 186 Q C -2.488 173.118 176.000 -0.657 0.000 0.868 186 Q CA -0.971 54.518 55.803 -0.524 0.000 0.825 186 Q CB 1.215 29.834 28.738 -0.198 0.000 1.553 186 Q HN 0.590 nan 8.270 nan 0.000 0.489 187 F N 0.296 120.106 119.950 -0.234 0.000 2.507 187 F HA 0.791 5.318 4.527 0.000 0.000 0.327 187 F C -0.327 175.395 175.800 -0.129 0.000 1.068 187 F CA -0.831 57.055 58.000 -0.190 0.000 0.965 187 F CB 2.549 41.447 39.000 -0.171 0.000 1.192 187 F HN 0.503 nan 8.300 nan 0.000 0.476 188 V N 0.300 120.249 119.914 0.059 0.000 2.498 188 V HA 0.883 5.003 4.120 0.000 0.000 0.283 188 V C -0.293 175.814 176.094 0.022 0.000 1.015 188 V CA -0.710 61.599 62.300 0.016 0.000 0.867 188 V CB 0.506 32.310 31.823 -0.031 0.000 1.025 188 V HN 1.308 nan 8.190 nan 0.000 0.441 189 G N 3.701 112.519 108.800 0.031 0.000 2.731 189 G HA2 -0.118 3.842 3.960 0.000 0.000 0.686 189 G HA3 -0.118 3.842 3.960 0.000 0.000 0.686 189 G C -0.162 174.763 174.900 0.041 0.000 1.395 189 G CA -0.076 45.038 45.100 0.025 0.000 0.870 189 G HN 1.540 nan 8.290 nan 0.000 0.591 190 D N 0.640 121.062 120.400 0.037 0.000 2.948 190 D HA 0.107 4.747 4.640 0.000 0.000 0.241 190 D C 0.718 177.061 176.300 0.071 0.000 1.198 190 D CA 0.708 54.740 54.000 0.054 0.000 0.926 190 D CB -0.099 40.728 40.800 0.045 0.000 1.151 190 D HN 0.785 nan 8.370 nan 0.000 0.441 191 D N -0.960 119.473 120.400 0.054 0.000 2.440 191 D HA -0.008 4.632 4.640 0.000 0.000 0.481 191 D C 0.008 176.288 176.300 -0.034 0.000 1.095 191 D CA -0.221 53.796 54.000 0.028 0.000 1.044 191 D CB -0.311 40.506 40.800 0.028 0.000 1.513 191 D HN 0.206 nan 8.370 nan 0.000 0.416 192 L N 1.499 122.700 121.223 -0.037 0.000 2.408 192 L HA 0.677 5.017 4.340 0.000 0.000 0.268 192 L C -1.085 175.683 176.870 -0.170 0.000 0.986 192 L CA -1.212 53.561 54.840 -0.112 0.000 0.820 192 L CB 2.957 44.964 42.059 -0.087 0.000 1.303 192 L HN -0.081 nan 8.230 nan 0.000 0.411 193 V N 3.772 123.490 119.914 -0.326 0.000 2.735 193 V HA 0.565 4.685 4.120 0.000 0.000 0.310 193 V C -0.964 174.890 176.094 -0.400 0.000 1.061 193 V CA -0.359 61.629 62.300 -0.521 0.000 0.913 193 V CB 2.481 33.833 31.823 -0.785 0.000 1.005 193 V HN 0.410 nan 8.190 nan 0.000 0.428 194 V N 7.360 127.061 119.914 -0.355 0.000 2.289 194 V HA 0.359 4.479 4.120 0.000 0.000 0.272 194 V C -0.026 175.920 176.094 -0.246 0.000 1.026 194 V CA -0.481 61.664 62.300 -0.258 0.000 0.807 194 V CB 1.405 33.127 31.823 -0.167 0.000 1.044 194 V HN 0.683 nan 8.190 nan 0.000 0.443 195 V N 4.212 123.912 119.914 -0.356 0.000 2.686 195 V HA 0.827 4.947 4.120 0.000 0.000 0.295 195 V C 0.998 176.825 176.094 -0.444 0.000 1.055 195 V CA 1.015 63.015 62.300 -0.500 0.000 1.050 195 V CB 0.715 32.000 31.823 -0.896 0.000 0.984 195 V HN 1.178 nan 8.190 nan 0.000 0.482 196 G N 0.000 108.623 108.800 -0.294 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 45.219 45.100 0.199 0.000 0.502 196 G HN 0.000 nan 8.290 nan 0.000 0.925