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 3l75_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 0.000 176.107 176.094 0.022 0.000 1.182 1 V CA 0.000 62.320 62.300 0.033 0.000 1.235 1 V CB 0.000 31.824 31.823 0.001 0.000 1.184 2 H N 1.297 120.371 119.070 0.006 0.000 2.489 2 H HA -0.054 4.502 4.556 0.000 0.000 0.293 2 H C 1.270 176.603 175.328 0.008 0.000 1.066 2 H CA 2.026 58.078 56.048 0.008 0.000 1.305 2 H CB -0.355 29.412 29.762 0.008 0.000 1.386 2 H HN 0.774 nan 8.280 nan 0.000 0.551 3 N N 1.357 119.673 118.700 -0.641 0.000 2.205 3 N HA -0.118 4.622 4.740 0.000 0.000 0.186 3 N C 0.437 175.844 175.510 -0.172 0.000 1.015 3 N CA 1.228 54.012 53.050 -0.443 0.000 0.862 3 N CB -0.145 38.130 38.487 -0.352 0.000 0.986 3 N HN 0.452 nan 8.380 nan 0.000 0.429 4 D N 0.949 121.282 120.400 -0.111 0.000 2.323 4 D HA 0.077 4.717 4.640 0.000 0.000 0.239 4 D C -0.118 176.168 176.300 -0.022 0.000 1.129 4 D CA 0.183 54.152 54.000 -0.051 0.000 0.865 4 D CB 0.274 41.053 40.800 -0.035 0.000 0.913 4 D HN -0.028 nan 8.370 nan 0.000 0.517 5 V N 0.715 120.620 119.914 -0.014 0.000 2.495 5 V HA 0.477 4.597 4.120 0.000 0.000 0.298 5 V C 0.290 176.396 176.094 0.020 0.000 1.031 5 V CA -0.535 61.775 62.300 0.017 0.000 0.871 5 V CB 2.048 33.900 31.823 0.048 0.000 0.988 5 V HN 0.137 nan 8.190 nan 0.000 0.432 6 T N 1.005 115.572 114.554 0.023 0.000 2.909 6 T HA 0.657 5.007 4.350 0.000 0.000 0.299 6 T C -0.719 174.005 174.700 0.040 0.000 1.073 6 T CA -0.745 61.372 62.100 0.028 0.000 0.999 6 T CB 1.586 70.463 68.868 0.015 0.000 1.098 6 T HN 0.243 nan 8.240 nan 0.000 0.477 7 V N 3.733 123.684 119.914 0.062 0.000 2.572 7 V HA 0.247 4.367 4.120 0.000 0.000 0.291 7 V C -1.453 174.677 176.094 0.061 0.000 1.039 7 V CA -0.884 61.476 62.300 0.100 0.000 1.055 7 V CB -0.151 31.765 31.823 0.155 0.000 0.969 7 V HN 0.837 nan 8.190 nan 0.000 0.482 8 P HA 0.092 nan 4.420 nan 0.000 0.278 8 P C -0.740 176.451 177.300 -0.183 0.000 1.270 8 P CA -0.341 62.672 63.100 -0.146 0.000 0.800 8 P CB 0.321 31.849 31.700 -0.287 0.000 1.142 9 D N -0.731 119.528 120.400 -0.235 0.000 2.274 9 D HA 0.227 4.867 4.640 0.000 0.000 0.239 9 D C -0.928 175.231 176.300 -0.235 0.000 1.104 9 D CA -0.185 53.734 54.000 -0.134 0.000 0.840 9 D CB -0.074 40.683 40.800 -0.071 0.000 1.100 9 D HN 0.125 nan 8.370 nan 0.000 0.477 10 F N 2.187 122.200 119.950 0.106 0.000 2.923 10 F HA 0.187 4.715 4.527 0.000 0.000 0.314 10 F C 1.774 177.658 175.800 0.140 0.000 1.196 10 F CA -0.306 57.818 58.000 0.205 0.000 1.320 10 F CB 0.424 39.529 39.000 0.174 0.000 0.953 10 F HN 0.288 nan 8.300 nan 0.000 0.505 11 S N 0.328 116.112 115.700 0.141 0.000 2.406 11 S HA -0.107 4.363 4.470 0.000 0.000 0.228 11 S C 2.314 176.897 174.600 -0.028 0.000 1.020 11 S CA 0.924 59.158 58.200 0.058 0.000 0.965 11 S CB -0.093 63.111 63.200 0.008 0.000 0.798 11 S HN 0.457 nan 8.310 nan 0.000 0.488 12 A N -0.141 122.573 122.820 -0.177 0.000 2.248 12 A HA 0.064 4.384 4.320 0.000 0.000 0.210 12 A C 1.188 178.438 177.584 -0.555 0.000 1.174 12 A CA 0.888 52.663 52.037 -0.437 0.000 0.750 12 A CB -0.456 18.130 19.000 -0.689 0.000 0.780 12 A HN 0.613 nan 8.150 nan 0.000 0.478 13 Y N -1.633 118.724 120.300 0.095 0.000 2.550 13 Y HA 0.271 4.821 4.550 0.000 0.000 0.275 13 Y C 0.979 176.917 175.900 0.063 0.000 1.148 13 Y CA -0.865 57.292 58.100 0.094 0.000 1.200 13 Y CB 0.019 38.575 38.460 0.159 0.000 1.299 13 Y HN 0.024 nan 8.280 nan 0.000 0.509 14 R N 2.189 122.822 120.500 0.221 0.000 2.697 14 R HA 0.093 4.433 4.340 0.000 0.000 0.265 14 R C 0.146 176.485 176.300 0.066 0.000 1.009 14 R CA -0.005 56.168 56.100 0.122 0.000 1.099 14 R CB 0.387 30.750 30.300 0.104 0.000 0.965 14 R HN 0.141 nan 8.270 nan 0.000 0.428 15 R N 1.693 122.215 120.500 0.037 0.000 2.641 15 R HA -0.077 4.263 4.340 0.000 0.000 0.269 15 R C 1.390 177.690 176.300 -0.001 0.000 1.074 15 R CA -0.198 55.907 56.100 0.008 0.000 1.133 15 R CB 0.454 30.749 30.300 -0.009 0.000 1.029 15 R HN 0.734 nan 8.270 nan 0.000 0.488 16 E N 1.853 122.042 120.200 -0.018 0.000 2.086 16 E HA -0.281 4.069 4.350 0.000 0.000 0.200 16 E C 0.402 176.993 176.600 -0.016 0.000 1.012 16 E CA 1.843 58.231 56.400 -0.020 0.000 0.812 16 E CB 0.108 29.787 29.700 -0.035 0.000 0.743 16 E HN 0.514 nan 8.360 nan 0.000 0.453 17 D N -0.019 120.368 120.400 -0.021 0.000 2.378 17 D HA -0.099 4.541 4.640 0.000 0.000 0.222 17 D C 1.388 177.684 176.300 -0.007 0.000 0.980 17 D CA 0.954 54.944 54.000 -0.016 0.000 0.907 17 D CB 0.428 41.215 40.800 -0.022 0.000 0.899 17 D HN 0.248 nan 8.370 nan 0.000 0.527 18 V N -2.390 117.524 119.914 -0.001 0.000 3.078 18 V HA 0.268 4.388 4.120 0.000 0.000 0.344 18 V C 1.387 177.492 176.094 0.018 0.000 1.409 18 V CA -0.305 61.999 62.300 0.007 0.000 1.146 18 V CB 0.529 32.355 31.823 0.005 0.000 1.126 18 V HN -0.183 nan 8.190 nan 0.000 0.513 19 M N 1.594 121.203 119.600 0.015 0.000 2.288 19 M HA 0.271 4.751 4.480 0.000 0.000 0.266 19 M C 0.785 177.096 176.300 0.019 0.000 1.072 19 M CA 1.320 56.632 55.300 0.021 0.000 1.132 19 M CB -0.111 32.496 32.600 0.010 0.000 1.386 19 M HN 0.560 nan 8.290 nan 0.000 0.432 20 D N 0.028 120.435 120.400 0.012 0.000 2.316 20 D HA 0.375 5.015 4.640 0.000 0.000 0.245 20 D C 0.879 177.188 176.300 0.014 0.000 1.171 20 D CA 0.355 54.361 54.000 0.011 0.000 0.856 20 D CB 1.224 42.027 40.800 0.005 0.000 1.090 20 D HN 0.298 nan 8.370 nan 0.000 0.476 21 A N 2.895 125.725 122.820 0.017 0.000 2.125 21 A HA -0.091 4.229 4.320 0.000 0.000 0.219 21 A C 1.663 179.255 177.584 0.014 0.000 1.156 21 A CA 1.616 53.664 52.037 0.019 0.000 0.671 21 A CB -0.488 18.526 19.000 0.022 0.000 0.794 21 A HN 0.642 nan 8.150 nan 0.000 0.459 22 T N -3.524 111.037 114.554 0.010 0.000 3.145 22 T HA 0.274 4.624 4.350 0.000 0.000 0.255 22 T C 0.243 174.947 174.700 0.006 0.000 1.039 22 T CA 0.241 62.346 62.100 0.008 0.000 0.928 22 T CB -0.075 68.796 68.868 0.006 0.000 1.029 22 T HN 0.114 nan 8.240 nan 0.000 0.554 23 T N 2.079 116.637 114.554 0.007 0.000 2.807 23 T HA 0.527 4.877 4.350 0.000 0.000 0.279 23 T C -0.095 174.609 174.700 0.005 0.000 0.993 23 T CA -0.563 61.540 62.100 0.005 0.000 0.970 23 T CB 1.732 70.602 68.868 0.003 0.000 0.950 23 T HN 0.269 nan 8.240 nan 0.000 0.441 24 S N 1.807 117.509 115.700 0.004 0.000 2.558 24 S HA 0.021 4.491 4.470 0.000 0.000 0.293 24 S C 1.480 176.082 174.600 0.003 0.000 1.292 24 S CA -0.020 58.182 58.200 0.004 0.000 1.063 24 S CB 0.156 63.358 63.200 0.004 0.000 0.831 24 S HN 0.823 nan 8.310 nan 0.000 0.499 25 S N 4.027 119.729 115.700 0.003 0.000 2.548 25 S HA 0.069 4.540 4.470 0.000 0.000 0.215 25 S C 1.383 175.983 174.600 -0.000 0.000 0.976 25 S CA -0.312 57.888 58.200 0.001 0.000 0.908 25 S CB -0.011 63.189 63.200 -0.000 0.000 0.781 25 S HN 0.765 nan 8.310 nan 0.000 0.519 26 Q N 2.093 121.894 119.800 0.002 0.000 2.230 26 Q HA -0.044 4.296 4.340 0.000 0.000 0.202 26 Q C 2.252 178.255 176.000 0.004 0.000 0.963 26 Q CA 1.890 57.695 55.803 0.003 0.000 0.866 26 Q CB -1.218 27.523 28.738 0.005 0.000 0.931 26 Q HN 0.897 nan 8.270 nan 0.000 0.452 27 T N -1.319 113.237 114.554 0.003 0.000 2.915 27 T HA -0.059 4.291 4.350 0.000 0.000 0.269 27 T C 1.858 176.559 174.700 0.002 0.000 1.071 27 T CA 1.271 63.373 62.100 0.003 0.000 1.132 27 T CB -0.185 68.684 68.868 0.002 0.000 0.878 27 T HN 0.282 nan 8.240 nan 0.000 0.479 28 S N 1.130 116.829 115.700 -0.001 0.000 2.540 28 S HA 0.167 4.637 4.470 0.000 0.000 0.218 28 S C 2.024 176.622 174.600 -0.004 0.000 0.977 28 S CA 0.252 58.450 58.200 -0.004 0.000 0.918 28 S CB -0.185 63.009 63.200 -0.010 0.000 0.806 28 S HN 0.644 nan 8.310 nan 0.000 0.496 29 S N 2.843 118.542 115.700 -0.002 0.000 2.348 29 S HA -0.160 4.310 4.470 0.000 0.000 0.221 29 S C 1.665 176.265 174.600 -0.000 0.000 1.033 29 S CA 1.144 59.341 58.200 -0.005 0.000 1.010 29 S CB -0.823 62.376 63.200 -0.000 0.000 0.891 29 S HN 0.611 nan 8.310 nan 0.000 0.442 30 E N 1.197 121.405 120.200 0.013 0.000 2.209 30 E HA -0.145 4.205 4.350 0.000 0.000 0.196 30 E C 1.527 178.145 176.600 0.031 0.000 0.993 30 E CA 1.332 57.748 56.400 0.027 0.000 0.819 30 E CB -0.221 29.498 29.700 0.032 0.000 0.745 30 E HN 0.595 nan 8.360 nan 0.000 0.477 31 D N 0.010 120.424 120.400 0.024 0.000 2.137 31 D HA -0.031 4.609 4.640 0.000 0.000 0.202 31 D C 1.809 178.138 176.300 0.049 0.000 0.970 31 D CA 0.669 54.691 54.000 0.037 0.000 0.837 31 D CB -0.027 40.782 40.800 0.016 0.000 0.981 31 D HN 0.004 nan 8.370 nan 0.000 0.475 32 R N 0.430 120.940 120.500 0.015 0.000 2.120 32 R HA -0.038 4.302 4.340 0.000 0.000 0.234 32 R C 1.990 178.281 176.300 -0.016 0.000 1.123 32 R CA 1.032 57.139 56.100 0.012 0.000 0.975 32 R CB 0.088 30.378 30.300 -0.017 0.000 0.866 32 R HN 0.158 nan 8.270 nan 0.000 0.446 33 K N -0.813 119.538 120.400 -0.081 0.000 2.099 33 K HA 0.033 4.353 4.320 0.000 0.000 0.203 33 K C 2.171 178.650 176.600 -0.202 0.000 1.047 33 K CA 0.898 57.019 56.287 -0.278 0.000 0.963 33 K CB -0.136 32.220 32.500 -0.240 0.000 0.759 33 K HN 0.204 nan 8.250 nan 0.000 0.451 34 G N 1.403 110.206 108.800 0.006 0.000 2.469 34 G HA2 -0.305 3.655 3.960 0.000 0.000 0.219 34 G HA3 -0.305 3.655 3.960 0.000 0.000 0.219 34 G C 1.338 176.287 174.900 0.082 0.000 1.150 34 G CA 0.839 45.992 45.100 0.088 0.000 0.763 34 G HN 0.231 nan 8.290 nan 0.000 0.561 35 F N 1.972 121.899 119.950 -0.039 0.000 2.051 35 F HA -0.052 4.475 4.527 0.000 0.000 0.296 35 F C 2.943 178.721 175.800 -0.036 0.000 1.122 35 F CA 1.893 59.875 58.000 -0.029 0.000 1.201 35 F CB -0.564 38.414 39.000 -0.037 0.000 0.978 35 F HN 0.152 nan 8.300 nan 0.000 0.472 36 S N -0.604 114.983 115.700 -0.189 0.000 2.370 36 S HA -0.235 4.235 4.470 0.000 0.000 0.226 36 S C 1.975 176.455 174.600 -0.200 0.000 1.033 36 S CA 1.603 59.634 58.200 -0.282 0.000 1.011 36 S CB -0.834 62.238 63.200 -0.214 0.000 0.852 36 S HN 0.560 nan 8.310 nan 0.000 0.457 37 Y N 0.438 120.670 120.300 -0.113 0.000 2.352 37 Y HA -0.086 4.464 4.550 0.000 0.000 0.292 37 Y C 2.275 178.099 175.900 -0.126 0.000 1.136 37 Y CA 0.108 58.152 58.100 -0.093 0.000 1.227 37 Y CB -0.102 38.330 38.460 -0.047 0.000 0.991 37 Y HN 0.214 nan 8.280 nan 0.000 0.545 38 L N -0.515 120.686 121.223 -0.038 0.000 2.027 38 L HA -0.159 4.181 4.340 0.000 0.000 0.206 38 L C 2.145 178.923 176.870 -0.153 0.000 1.074 38 L CA 1.340 56.124 54.840 -0.094 0.000 0.745 38 L CB -0.776 41.206 42.059 -0.129 0.000 0.898 38 L HN -0.041 nan 8.230 nan 0.000 0.433 39 V N -0.496 119.243 119.914 -0.292 0.000 2.287 39 V HA -0.347 3.773 4.120 0.000 0.000 0.248 39 V C 2.485 178.513 176.094 -0.110 0.000 1.053 39 V CA 2.359 64.515 62.300 -0.240 0.000 1.027 39 V CB -1.233 30.400 31.823 -0.317 0.000 0.646 39 V HN 0.565 nan 8.190 nan 0.000 0.447 40 T N 0.366 114.881 114.554 -0.064 0.000 2.674 40 T HA -0.178 4.172 4.350 0.000 0.000 0.265 40 T C 2.083 176.770 174.700 -0.022 0.000 1.039 40 T CA 1.733 63.824 62.100 -0.016 0.000 1.150 40 T CB -0.533 68.361 68.868 0.043 0.000 0.864 40 T HN 0.583 nan 8.240 nan 0.000 0.427 41 A N 1.311 124.119 122.820 -0.021 0.000 1.940 41 A HA -0.166 4.154 4.320 0.000 0.000 0.219 41 A C 2.537 180.105 177.584 -0.027 0.000 1.176 41 A CA 2.232 54.254 52.037 -0.026 0.000 0.631 41 A CB -1.287 17.699 19.000 -0.022 0.000 0.814 41 A HN 0.514 nan 8.150 nan 0.000 0.446 42 T N 0.252 114.783 114.554 -0.037 0.000 2.777 42 T HA 0.009 4.359 4.350 0.000 0.000 0.266 42 T C 2.235 176.919 174.700 -0.027 0.000 1.040 42 T CA 1.511 63.590 62.100 -0.036 0.000 1.141 42 T CB -0.477 68.361 68.868 -0.050 0.000 0.868 42 T HN 0.615 nan 8.240 nan 0.000 0.444 43 A N 0.643 123.447 122.820 -0.028 0.000 1.940 43 A HA -0.137 4.183 4.320 0.000 0.000 0.219 43 A C 2.691 180.271 177.584 -0.007 0.000 1.176 43 A CA 1.495 53.522 52.037 -0.016 0.000 0.631 43 A CB -1.360 17.629 19.000 -0.017 0.000 0.814 43 A HN 0.629 nan 8.150 nan 0.000 0.446 44 C N -1.359 117.935 119.300 -0.010 0.000 2.429 44 C HA -0.048 4.412 4.460 0.000 0.000 0.277 44 C C 2.744 177.737 174.990 0.005 0.000 1.262 44 C CA 0.997 60.011 59.018 -0.006 0.000 1.733 44 C CB -1.235 26.496 27.740 -0.015 0.000 2.010 44 C HN 0.474 nan 8.230 nan 0.000 0.483 45 V N 1.479 121.395 119.914 0.003 0.000 2.261 45 V HA -0.231 3.889 4.120 0.000 0.000 0.246 45 V C 2.749 178.871 176.094 0.046 0.000 1.047 45 V CA 2.335 64.645 62.300 0.017 0.000 1.015 45 V CB -1.382 30.440 31.823 -0.002 0.000 0.642 45 V HN 0.586 nan 8.190 nan 0.000 0.446 46 A N -0.475 122.361 122.820 0.026 0.000 1.908 46 A HA -0.273 4.047 4.320 0.000 0.000 0.218 46 A C 2.395 180.041 177.584 0.103 0.000 1.181 46 A CA 2.748 54.815 52.037 0.049 0.000 0.627 46 A CB -1.099 17.907 19.000 0.010 0.000 0.818 46 A HN 0.511 nan 8.150 nan 0.000 0.445 47 T N 0.040 114.627 114.554 0.054 0.000 2.708 47 T HA -0.012 4.338 4.350 0.000 0.000 0.266 47 T C 2.238 176.957 174.700 0.033 0.000 1.037 47 T CA 1.654 63.776 62.100 0.037 0.000 1.146 47 T CB -0.470 68.405 68.868 0.012 0.000 0.865 47 T HN 0.621 nan 8.240 nan 0.000 0.435 48 A N 0.547 123.389 122.820 0.037 0.000 1.908 48 A HA -0.130 4.190 4.320 0.000 0.000 0.218 48 A C 2.074 179.673 177.584 0.025 0.000 1.181 48 A CA 1.818 53.867 52.037 0.020 0.000 0.627 48 A CB -1.083 17.931 19.000 0.024 0.000 0.818 48 A HN 0.640 nan 8.150 nan 0.000 0.445 49 Y N 0.679 120.958 120.300 -0.035 0.000 2.097 49 Y HA -0.151 4.399 4.550 0.000 0.000 0.282 49 Y C 2.630 178.502 175.900 -0.048 0.000 1.152 49 Y CA 1.632 59.710 58.100 -0.037 0.000 1.136 49 Y CB -0.616 37.826 38.460 -0.031 0.000 0.975 49 Y HN 0.303 nan 8.280 nan 0.000 0.498 50 A N 0.687 123.487 122.820 -0.033 0.000 1.902 50 A HA -0.124 4.196 4.320 0.000 0.000 0.217 50 A C 2.437 179.902 177.584 -0.199 0.000 1.181 50 A CA 2.099 54.056 52.037 -0.133 0.000 0.623 50 A CB -1.590 17.413 19.000 0.006 0.000 0.818 50 A HN 0.667 nan 8.150 nan 0.000 0.443 51 A N -0.085 122.654 122.820 -0.134 0.000 1.877 51 A HA -0.171 4.149 4.320 0.000 0.000 0.216 51 A C 2.182 179.659 177.584 -0.179 0.000 1.186 51 A CA 2.059 54.011 52.037 -0.142 0.000 0.620 51 A CB -0.485 18.464 19.000 -0.085 0.000 0.822 51 A HN 0.417 nan 8.150 nan 0.000 0.443 52 K N 0.363 120.659 120.400 -0.174 0.000 2.044 52 K HA -0.215 4.105 4.320 0.000 0.000 0.210 52 K C 1.648 178.113 176.600 -0.225 0.000 1.049 52 K CA 2.007 58.191 56.287 -0.172 0.000 0.927 52 K CB -0.609 31.802 32.500 -0.148 0.000 0.713 52 K HN 0.527 nan 8.250 nan 0.000 0.443 53 N N 0.563 119.067 118.700 -0.327 0.000 2.039 53 N HA -0.141 4.599 4.740 0.000 0.000 0.193 53 N C 2.050 177.385 175.510 -0.292 0.000 1.044 53 N CA 1.565 54.423 53.050 -0.321 0.000 0.847 53 N CB -0.436 37.792 38.487 -0.431 0.000 1.030 53 N HN -0.002 nan 8.380 nan 0.000 0.422 54 V N 1.532 121.237 119.914 -0.349 0.000 2.282 54 V HA -0.194 3.926 4.120 0.000 0.000 0.249 54 V C 2.545 178.279 176.094 -0.599 0.000 1.057 54 V CA 1.327 63.305 62.300 -0.537 0.000 1.032 54 V CB -0.538 30.948 31.823 -0.561 0.000 0.645 54 V HN 0.073 nan 8.190 nan 0.000 0.447 55 V N -0.543 119.161 119.914 -0.349 0.000 2.343 55 V HA -0.267 3.853 4.120 0.000 0.000 0.247 55 V C 2.558 178.591 176.094 -0.103 0.000 1.051 55 V CA 2.580 64.767 62.300 -0.188 0.000 1.036 55 V CB -0.869 30.889 31.823 -0.110 0.000 0.654 55 V HN 0.608 nan 8.190 nan 0.000 0.451 56 T N -0.511 113.970 114.554 -0.122 0.000 2.720 56 T HA -0.262 4.088 4.350 0.000 0.000 0.268 56 T C 1.932 176.612 174.700 -0.033 0.000 1.037 56 T CA 1.805 63.862 62.100 -0.071 0.000 1.144 56 T CB -0.209 68.605 68.868 -0.091 0.000 0.864 56 T HN 0.576 nan 8.240 nan 0.000 0.444 57 Q N -0.112 119.650 119.800 -0.063 0.000 2.020 57 Q HA -0.016 4.324 4.340 0.000 0.000 0.202 57 Q C 2.168 178.290 176.000 0.203 0.000 0.982 57 Q CA 1.487 57.307 55.803 0.028 0.000 0.838 57 Q CB -0.347 28.380 28.738 -0.018 0.000 0.899 57 Q HN 0.558 nan 8.270 nan 0.000 0.423 58 F N 0.405 120.334 119.950 -0.035 0.000 2.095 58 F HA -0.266 4.261 4.527 0.000 0.000 0.298 58 F C 2.286 178.069 175.800 -0.028 0.000 1.104 58 F CA 0.061 58.043 58.000 -0.029 0.000 1.232 58 F CB -0.133 38.850 39.000 -0.028 0.000 0.987 58 F HN 0.122 nan 8.300 nan 0.000 0.475 59 I N 0.776 121.450 120.570 0.172 0.000 2.091 59 I HA -0.322 3.848 4.170 0.000 0.000 0.239 59 I C 2.690 178.837 176.117 0.051 0.000 1.061 59 I CA 2.101 63.448 61.300 0.079 0.000 1.317 59 I CB -1.630 36.392 38.000 0.037 0.000 1.031 59 I HN 0.131 nan 8.210 nan 0.000 0.401 60 S N 0.442 116.169 115.700 0.045 0.000 2.537 60 S HA -0.103 4.367 4.470 0.000 0.000 0.240 60 S C 1.892 176.506 174.600 0.023 0.000 0.981 60 S CA 0.959 59.173 58.200 0.024 0.000 0.948 60 S CB -0.790 62.418 63.200 0.014 0.000 0.759 60 S HN 0.571 nan 8.310 nan 0.000 0.531 61 S N 0.843 116.567 115.700 0.039 0.000 2.555 61 S HA 0.205 4.675 4.470 0.000 0.000 0.230 61 S C 1.315 175.910 174.600 -0.008 0.000 0.978 61 S CA 0.140 58.349 58.200 0.015 0.000 0.934 61 S CB -0.552 62.653 63.200 0.008 0.000 0.766 61 S HN 0.572 nan 8.310 nan 0.000 0.533 62 L N 1.884 123.104 121.223 -0.005 0.000 2.640 62 L HA 0.296 4.636 4.340 0.000 0.000 0.230 62 L C 0.615 177.474 176.870 -0.017 0.000 1.123 62 L CA -0.215 54.616 54.840 -0.016 0.000 0.900 62 L CB 0.221 42.272 42.059 -0.013 0.000 1.146 62 L HN 0.347 nan 8.230 nan 0.000 0.484 63 S N -0.250 115.441 115.700 -0.014 0.000 2.687 63 S HA 0.658 5.129 4.470 0.000 0.000 0.283 63 S C 0.440 175.025 174.600 -0.024 0.000 1.170 63 S CA -0.689 57.499 58.200 -0.020 0.000 1.008 63 S CB 1.679 64.869 63.200 -0.016 0.000 1.026 63 S HN 0.115 nan 8.310 nan 0.000 0.541 64 A N 2.229 125.030 122.820 -0.031 0.000 2.602 64 A HA 0.302 4.622 4.320 0.000 0.000 0.257 64 A C 0.896 178.461 177.584 -0.032 0.000 0.973 64 A CA 0.296 52.311 52.037 -0.037 0.000 0.862 64 A CB -1.187 17.785 19.000 -0.045 0.000 0.855 64 A HN 1.342 nan 8.150 nan 0.000 0.492 65 S N 2.429 118.109 115.700 -0.033 0.000 2.632 65 S HA 0.577 5.048 4.470 0.000 0.000 0.267 65 S C 1.495 176.078 174.600 -0.029 0.000 1.276 65 S CA -0.252 57.932 58.200 -0.028 0.000 0.998 65 S CB 1.370 64.554 63.200 -0.027 0.000 0.953 65 S HN 1.812 nan 8.310 nan 0.000 0.547 66 A N 1.863 124.669 122.820 -0.024 0.000 1.915 66 A HA -0.271 4.049 4.320 0.000 0.000 0.220 66 A C 1.981 179.548 177.584 -0.028 0.000 1.198 66 A CA 2.205 54.227 52.037 -0.024 0.000 0.647 66 A CB -1.410 17.580 19.000 -0.018 0.000 0.825 66 A HN 1.030 nan 8.150 nan 0.000 0.456 67 D N -0.286 120.097 120.400 -0.028 0.000 2.144 67 D HA -0.118 4.522 4.640 0.000 0.000 0.199 67 D C 1.867 178.142 176.300 -0.042 0.000 0.984 67 D CA 1.696 55.678 54.000 -0.031 0.000 0.834 67 D CB -0.825 39.958 40.800 -0.028 0.000 0.955 67 D HN 0.274 nan 8.370 nan 0.000 0.465 68 V N 1.004 120.890 119.914 -0.047 0.000 2.379 68 V HA -0.154 3.966 4.120 0.000 0.000 0.245 68 V C 2.756 178.807 176.094 -0.072 0.000 1.044 68 V CA 0.938 63.200 62.300 -0.062 0.000 1.036 68 V CB -0.416 31.372 31.823 -0.060 0.000 0.664 68 V HN 0.209 nan 8.190 nan 0.000 0.453 69 L N 0.326 121.513 121.223 -0.060 0.000 2.362 69 L HA 0.057 4.397 4.340 0.000 0.000 0.219 69 L C 1.518 178.352 176.870 -0.060 0.000 1.134 69 L CA 0.450 55.254 54.840 -0.061 0.000 0.807 69 L CB -0.540 41.492 42.059 -0.045 0.000 0.927 69 L HN 0.308 nan 8.230 nan 0.000 0.447 70 A N 1.531 124.320 122.820 -0.052 0.000 2.535 70 A HA 0.322 4.642 4.320 0.000 0.000 0.290 70 A C -0.127 177.422 177.584 -0.058 0.000 1.270 70 A CA 0.281 52.292 52.037 -0.044 0.000 0.937 70 A CB -0.627 18.352 19.000 -0.034 0.000 1.096 70 A HN 0.251 nan 8.150 nan 0.000 0.534 71 L N 3.116 124.305 121.223 -0.056 0.000 2.341 71 L HA 0.523 4.863 4.340 0.000 0.000 0.278 71 L C 0.632 177.492 176.870 -0.016 0.000 1.005 71 L CA -0.406 54.390 54.840 -0.074 0.000 0.818 71 L CB 2.176 44.169 42.059 -0.109 0.000 1.259 71 L HN 0.839 nan 8.230 nan 0.000 0.418 72 S N 2.297 118.005 115.700 0.013 0.000 2.801 72 S HA 0.711 5.181 4.470 0.000 0.000 0.312 72 S C -0.697 174.031 174.600 0.212 0.000 1.112 72 S CA -0.980 57.270 58.200 0.082 0.000 0.943 72 S CB 2.100 65.339 63.200 0.065 0.000 1.269 72 S HN 0.508 nan 8.310 nan 0.000 0.558 73 K N 0.242 120.751 120.400 0.182 0.000 2.340 73 K HA 0.710 5.030 4.320 0.000 0.000 0.244 73 K C -0.897 175.762 176.600 0.099 0.000 0.973 73 K CA -0.786 55.613 56.287 0.186 0.000 0.828 73 K CB 1.747 34.283 32.500 0.059 0.000 1.226 73 K HN 0.759 nan 8.250 nan 0.000 0.437 74 I N -1.857 118.685 120.570 -0.046 0.000 2.545 74 I HA 0.454 4.624 4.170 0.000 0.000 0.292 74 I C -0.976 174.999 176.117 -0.237 0.000 1.040 74 I CA -0.788 60.445 61.300 -0.112 0.000 1.068 74 I CB 2.092 40.027 38.000 -0.108 0.000 1.251 74 I HN 0.491 nan 8.210 nan 0.000 0.424 75 E N 6.296 126.384 120.200 -0.187 0.000 2.231 75 E HA 0.648 4.998 4.350 0.000 0.000 0.277 75 E C -1.053 175.381 176.600 -0.278 0.000 0.999 75 E CA -0.631 55.634 56.400 -0.226 0.000 0.827 75 E CB 2.558 32.171 29.700 -0.146 0.000 1.101 75 E HN 0.548 nan 8.360 nan 0.000 0.393 76 I N 3.187 123.542 120.570 -0.358 0.000 2.468 76 I HA 0.157 4.327 4.170 0.000 0.000 0.285 76 I C -0.409 175.525 176.117 -0.305 0.000 1.039 76 I CA -1.020 60.043 61.300 -0.396 0.000 1.074 76 I CB 1.495 39.083 38.000 -0.686 0.000 1.228 76 I HN 0.389 nan 8.210 nan 0.000 0.436 77 K N 6.658 126.950 120.400 -0.179 0.000 2.379 77 K HA 0.292 4.612 4.320 0.000 0.000 0.284 77 K C 0.069 176.575 176.600 -0.156 0.000 1.044 77 K CA -0.300 55.900 56.287 -0.146 0.000 0.974 77 K CB 1.039 33.504 32.500 -0.058 0.000 0.962 77 K HN 0.674 nan 8.250 nan 0.000 0.474 78 L N 2.738 123.800 121.223 -0.267 0.000 2.693 78 L HA -0.042 4.298 4.340 0.000 0.000 0.242 78 L C 0.841 177.747 176.870 0.061 0.000 1.157 78 L CA 0.133 54.779 54.840 -0.323 0.000 0.929 78 L CB -0.493 41.041 42.059 -0.876 0.000 1.103 78 L HN 0.843 nan 8.230 nan 0.000 0.430 79 S N -3.776 111.961 115.700 0.061 0.000 2.601 79 S HA 0.077 4.547 4.470 0.000 0.000 0.244 79 S C 0.808 175.483 174.600 0.124 0.000 1.001 79 S CA -0.517 57.753 58.200 0.116 0.000 0.984 79 S CB 0.204 63.447 63.200 0.072 0.000 0.842 79 S HN 0.314 nan 8.310 nan 0.000 0.474 80 D N 1.233 121.721 120.400 0.147 0.000 2.500 80 D HA 0.287 4.927 4.640 0.000 0.000 0.217 80 D C -0.340 176.069 176.300 0.181 0.000 1.159 80 D CA 0.044 54.129 54.000 0.142 0.000 0.828 80 D CB 0.577 41.459 40.800 0.136 0.000 1.039 80 D HN 0.454 nan 8.370 nan 0.000 0.512 81 I N 3.680 124.405 120.570 0.258 0.000 2.420 81 I HA 0.279 4.449 4.170 0.000 0.000 0.282 81 I C -2.125 174.183 176.117 0.317 0.000 1.019 81 I CA -1.827 59.648 61.300 0.293 0.000 1.130 81 I CB 1.945 40.193 38.000 0.412 0.000 1.262 81 I HN -0.204 nan 8.210 nan 0.000 0.454 82 P HA -0.039 nan 4.420 nan 0.000 0.273 82 P C -0.293 176.983 177.300 -0.040 0.000 1.258 82 P CA -0.260 62.895 63.100 0.092 0.000 0.802 82 P CB 0.716 32.433 31.700 0.029 0.000 1.040 83 E N -0.359 119.690 120.200 -0.252 0.000 2.159 83 E HA 0.289 4.639 4.350 0.000 0.000 0.272 83 E C 0.847 177.245 176.600 -0.337 0.000 1.138 83 E CA 0.496 56.538 56.400 -0.596 0.000 0.915 83 E CB -0.969 28.445 29.700 -0.476 0.000 1.028 83 E HN 0.736 nan 8.360 nan 0.000 0.423 84 G N 4.380 112.993 108.800 -0.312 0.000 2.316 84 G HA2 -0.252 3.708 3.960 0.000 0.000 0.203 84 G HA3 -0.252 3.708 3.960 0.000 0.000 0.203 84 G C 0.364 175.205 174.900 -0.099 0.000 0.999 84 G CA 0.030 45.026 45.100 -0.174 0.000 0.649 84 G HN 0.551 nan 8.290 nan 0.000 0.489 85 K N 0.661 121.028 120.400 -0.054 0.000 2.230 85 K HA 0.392 4.712 4.320 0.000 0.000 0.253 85 K C -0.357 176.256 176.600 0.022 0.000 1.008 85 K CA 0.225 56.509 56.287 -0.004 0.000 0.910 85 K CB 0.241 32.766 32.500 0.041 0.000 0.994 85 K HN 0.232 nan 8.250 nan 0.000 0.495 86 N N 1.724 120.428 118.700 0.008 0.000 2.549 86 N HA 0.213 4.953 4.740 0.000 0.000 0.281 86 N C -1.949 173.565 175.510 0.008 0.000 1.084 86 N CA -0.622 52.427 53.050 -0.002 0.000 0.862 86 N CB 1.383 39.808 38.487 -0.103 0.000 1.333 86 N HN 0.186 nan 8.380 nan 0.000 0.523 87 V N 1.741 121.726 119.914 0.118 0.000 2.472 87 V HA 0.830 4.950 4.120 0.000 0.000 0.290 87 V C 0.273 176.490 176.094 0.205 0.000 1.037 87 V CA -0.901 61.466 62.300 0.111 0.000 0.908 87 V CB 1.287 33.229 31.823 0.199 0.000 0.985 87 V HN 0.777 nan 8.190 nan 0.000 0.454 88 A N 4.504 127.358 122.820 0.058 0.000 2.304 88 A HA 0.885 5.205 4.320 0.000 0.000 0.323 88 A C -1.146 176.406 177.584 -0.053 0.000 1.195 88 A CA -0.285 51.912 52.037 0.267 0.000 0.826 88 A CB 0.396 19.626 19.000 0.384 0.000 1.184 88 A HN 0.607 nan 8.150 nan 0.000 0.496 89 F N 1.724 121.751 119.950 0.127 0.000 2.507 89 F HA 0.416 4.943 4.527 0.000 0.000 0.328 89 F C 0.514 176.370 175.800 0.093 0.000 1.136 89 F CA -0.700 57.346 58.000 0.077 0.000 0.930 89 F CB 1.933 40.947 39.000 0.024 0.000 1.166 89 F HN 0.657 nan 8.300 nan 0.000 0.436 90 K N 2.419 122.952 120.400 0.222 0.000 2.440 90 K HA 0.218 4.538 4.320 0.000 0.000 0.270 90 K C -1.431 175.357 176.600 0.314 0.000 0.980 90 K CA 0.163 56.559 56.287 0.182 0.000 0.953 90 K CB 0.712 33.275 32.500 0.105 0.000 0.925 90 K HN 0.750 nan 8.250 nan 0.000 0.497 91 W N 3.155 124.457 121.300 0.004 0.000 3.954 91 W HA 0.196 4.856 4.660 0.000 0.000 0.268 91 W C -1.016 175.484 176.519 -0.032 0.000 1.285 91 W CA -0.496 56.844 57.345 -0.009 0.000 1.240 91 W CB 0.651 30.104 29.460 -0.012 0.000 1.247 91 W HN 0.793 nan 8.180 nan 0.000 0.553 92 R N 4.234 124.302 120.500 -0.721 0.000 3.266 92 R HA -0.209 4.131 4.340 0.000 0.000 0.245 92 R C 1.127 177.219 176.300 -0.347 0.000 0.941 92 R CA 1.893 57.567 56.100 -0.709 0.000 0.638 92 R CB -1.575 27.986 30.300 -1.231 0.000 1.019 92 R HN 1.727 nan 8.270 nan 0.000 0.462 93 G N -0.589 108.094 108.800 -0.194 0.000 3.444 93 G HA2 -0.418 3.542 3.960 0.000 0.000 0.222 93 G HA3 -0.418 3.542 3.960 0.000 0.000 0.222 93 G C 0.261 175.119 174.900 -0.071 0.000 1.358 93 G CA 0.759 45.790 45.100 -0.114 0.000 0.880 93 G HN 0.409 nan 8.290 nan 0.000 0.555 94 K N 1.913 122.268 120.400 -0.075 0.000 2.120 94 K HA 0.517 4.837 4.320 0.000 0.000 0.245 94 K C -2.609 173.982 176.600 -0.015 0.000 1.024 94 K CA -1.435 54.817 56.287 -0.057 0.000 0.906 94 K CB 0.485 32.944 32.500 -0.069 0.000 1.051 94 K HN 0.182 nan 8.250 nan 0.000 0.491 95 P HA 0.110 nan 4.420 nan 0.000 0.284 95 P C -1.338 175.862 177.300 -0.167 0.000 1.253 95 P CA -0.480 62.537 63.100 -0.139 0.000 0.800 95 P CB 0.609 32.111 31.700 -0.329 0.000 0.961 96 L N 4.655 125.896 121.223 0.030 0.000 2.265 96 L HA 0.517 4.857 4.340 0.000 0.000 0.289 96 L C -1.383 175.614 176.870 0.210 0.000 1.033 96 L CA -0.250 54.611 54.840 0.035 0.000 0.814 96 L CB -0.289 41.763 42.059 -0.011 0.000 1.203 96 L HN 0.115 nan 8.230 nan 0.000 0.423 97 F N 5.347 125.296 119.950 -0.001 0.000 2.405 97 F HA 0.485 5.012 4.527 0.000 0.000 0.355 97 F C 0.019 175.830 175.800 0.018 0.000 1.121 97 F CA -0.910 57.112 58.000 0.038 0.000 1.112 97 F CB 1.663 40.643 39.000 -0.034 0.000 1.126 97 F HN 0.096 nan 8.300 nan 0.000 0.481 98 V N 5.432 125.514 119.914 0.280 0.000 2.357 98 V HA 0.421 4.541 4.120 0.000 0.000 0.281 98 V C -0.073 176.181 176.094 0.267 0.000 1.015 98 V CA -0.807 61.590 62.300 0.162 0.000 0.827 98 V CB 1.435 33.266 31.823 0.013 0.000 1.018 98 V HN 0.660 nan 8.190 nan 0.000 0.432 99 R N 2.526 123.182 120.500 0.260 0.000 2.589 99 R HA 0.498 4.838 4.340 0.000 0.000 0.293 99 R C -0.683 175.719 176.300 0.170 0.000 0.963 99 R CA -0.671 55.554 56.100 0.208 0.000 0.905 99 R CB 1.274 31.660 30.300 0.143 0.000 1.144 99 R HN 0.845 nan 8.270 nan 0.000 0.459 100 H N 4.385 123.373 119.070 -0.138 0.000 2.661 100 H HA 0.284 4.840 4.556 0.000 0.000 0.290 100 H C -0.474 174.634 175.328 -0.366 0.000 1.082 100 H CA -0.745 54.948 56.048 -0.591 0.000 1.234 100 H CB 0.546 29.903 29.762 -0.675 0.000 1.387 100 H HN 0.384 nan 8.280 nan 0.000 0.476 101 R N 2.339 122.741 120.500 -0.164 0.000 2.490 101 R HA 0.101 4.441 4.340 0.000 0.000 0.278 101 R C 0.885 177.048 176.300 -0.227 0.000 1.069 101 R CA 0.022 56.030 56.100 -0.154 0.000 1.080 101 R CB 1.344 31.605 30.300 -0.065 0.000 1.030 101 R HN 0.689 nan 8.270 nan 0.000 0.491 102 T N -1.595 112.846 114.554 -0.190 0.000 4.030 102 T HA -0.022 4.328 4.350 0.000 0.000 0.282 102 T C 1.188 175.824 174.700 -0.105 0.000 1.102 102 T CA -0.117 61.876 62.100 -0.180 0.000 1.138 102 T CB 0.130 68.906 68.868 -0.153 0.000 2.308 102 T HN 0.600 nan 8.240 nan 0.000 0.456 103 Q N -0.227 119.526 119.800 -0.079 0.000 2.394 103 Q HA 0.353 4.693 4.340 0.000 0.000 0.218 103 Q C 2.058 178.037 176.000 -0.034 0.000 0.907 103 Q CA 0.446 56.220 55.803 -0.047 0.000 0.919 103 Q CB -0.205 28.508 28.738 -0.042 0.000 1.051 103 Q HN 0.749 nan 8.270 nan 0.000 0.538 104 A N 0.361 123.156 122.820 -0.042 0.000 2.238 104 A HA 0.033 4.353 4.320 0.000 0.000 0.208 104 A C 0.922 178.491 177.584 -0.026 0.000 1.177 104 A CA 0.260 52.278 52.037 -0.032 0.000 0.804 104 A CB 0.014 18.991 19.000 -0.038 0.000 0.823 104 A HN 0.392 nan 8.150 nan 0.000 0.482 105 E N -0.972 119.209 120.200 -0.031 0.000 2.526 105 E HA 0.266 4.616 4.350 0.000 0.000 0.208 105 E C 0.689 177.292 176.600 0.006 0.000 0.997 105 E CA 0.058 56.446 56.400 -0.019 0.000 0.961 105 E CB 0.348 30.022 29.700 -0.045 0.000 1.030 105 E HN 0.692 nan 8.360 nan 0.000 0.483 106 I N 0.086 120.660 120.570 0.007 0.000 4.033 106 I HA 0.013 4.183 4.170 0.000 0.000 0.296 106 I C 1.614 177.755 176.117 0.039 0.000 1.210 106 I CA 0.067 61.385 61.300 0.030 0.000 1.341 106 I CB 0.259 38.272 38.000 0.022 0.000 1.369 106 I HN -0.044 nan 8.210 nan 0.000 0.453 107 N N 0.997 119.711 118.700 0.023 0.000 2.368 107 N HA -0.119 4.621 4.740 0.000 0.000 0.176 107 N C 1.722 177.244 175.510 0.020 0.000 1.021 107 N CA 0.712 53.777 53.050 0.025 0.000 0.888 107 N CB -0.081 38.414 38.487 0.015 0.000 0.995 107 N HN 0.384 nan 8.380 nan 0.000 0.437 108 Q N 0.928 120.735 119.800 0.012 0.000 2.226 108 Q HA -0.120 4.220 4.340 0.000 0.000 0.204 108 Q C 1.024 177.035 176.000 0.020 0.000 0.975 108 Q CA 1.079 56.889 55.803 0.011 0.000 0.866 108 Q CB 0.318 29.060 28.738 0.007 0.000 0.915 108 Q HN 0.249 nan 8.270 nan 0.000 0.440 109 E N 0.447 120.662 120.200 0.025 0.000 2.011 109 E HA -0.082 4.268 4.350 0.000 0.000 0.191 109 E C 1.819 178.404 176.600 -0.025 0.000 0.980 109 E CA 1.037 57.450 56.400 0.021 0.000 0.814 109 E CB -0.542 29.186 29.700 0.046 0.000 0.775 109 E HN 0.400 nan 8.360 nan 0.000 0.454 110 A N 1.477 124.297 122.820 0.000 0.000 2.272 110 A HA -0.213 4.107 4.320 0.000 0.000 0.213 110 A C 1.907 179.467 177.584 -0.040 0.000 1.183 110 A CA 1.568 53.586 52.037 -0.031 0.000 0.719 110 A CB -0.575 18.534 19.000 0.181 0.000 0.771 110 A HN 0.320 nan 8.150 nan 0.000 0.484 111 E N -0.457 119.730 120.200 -0.021 0.000 2.166 111 E HA 0.043 4.393 4.350 0.000 0.000 0.192 111 E C -0.260 176.329 176.600 -0.019 0.000 0.967 111 E CA 0.265 56.660 56.400 -0.009 0.000 0.840 111 E CB 0.230 29.932 29.700 0.003 0.000 0.795 111 E HN 0.277 nan 8.360 nan 0.000 0.470 112 V N 3.651 123.553 119.914 -0.021 0.000 2.427 112 V HA 0.012 4.132 4.120 0.000 0.000 0.268 112 V C -0.735 175.338 176.094 -0.035 0.000 1.046 112 V CA -0.187 62.108 62.300 -0.008 0.000 0.970 112 V CB 0.400 32.241 31.823 0.029 0.000 1.001 112 V HN 0.283 nan 8.190 nan 0.000 0.476 113 D N 3.680 124.067 120.400 -0.022 0.000 6.987 113 D HA -0.159 4.481 4.640 0.000 0.000 0.083 113 D C 1.068 177.335 176.300 -0.056 0.000 0.967 113 D CA 0.499 54.484 54.000 -0.025 0.000 0.738 113 D CB 0.321 41.117 40.800 -0.008 0.000 1.484 113 D HN 0.281 nan 8.370 nan 0.000 0.835 114 V N 1.913 121.793 119.914 -0.056 0.000 2.220 114 V HA -0.264 3.856 4.120 0.000 0.000 0.250 114 V C 1.374 177.452 176.094 -0.026 0.000 1.056 114 V CA 2.304 64.560 62.300 -0.072 0.000 1.016 114 V CB -0.454 31.399 31.823 0.051 0.000 0.639 114 V HN 0.769 nan 8.190 nan 0.000 0.446 115 S N 0.130 115.835 115.700 0.008 0.000 2.532 115 S HA 0.558 5.028 4.470 0.000 0.000 0.256 115 S C -0.360 174.244 174.600 0.008 0.000 1.298 115 S CA -0.709 57.501 58.200 0.017 0.000 1.166 115 S CB 0.974 64.195 63.200 0.035 0.000 1.022 115 S HN 0.393 nan 8.310 nan 0.000 0.480 116 K N 3.134 123.533 120.400 -0.002 0.000 3.481 116 K HA 0.367 4.687 4.320 0.000 0.000 0.166 116 K C -1.239 175.351 176.600 -0.017 0.000 1.032 116 K CA 0.023 56.307 56.287 -0.005 0.000 0.776 116 K CB 0.548 33.047 32.500 -0.003 0.000 0.797 116 K HN 0.626 nan 8.250 nan 0.000 0.516 117 L N -0.732 120.479 121.223 -0.020 0.000 2.502 117 L HA 0.479 4.819 4.340 0.000 0.000 0.253 117 L C 1.617 178.463 176.870 -0.040 0.000 1.070 117 L CA -1.100 53.716 54.840 -0.041 0.000 0.871 117 L CB 1.310 43.341 42.059 -0.046 0.000 1.487 117 L HN -0.083 nan 8.230 nan 0.000 0.408 118 R N 0.306 120.764 120.500 -0.070 0.000 2.143 118 R HA -0.161 4.179 4.340 0.000 0.000 0.239 118 R C 0.129 176.404 176.300 -0.042 0.000 1.126 118 R CA 1.678 57.724 56.100 -0.089 0.000 0.927 118 R CB -0.284 29.929 30.300 -0.144 0.000 0.860 118 R HN 0.585 nan 8.270 nan 0.000 0.433 119 D N 1.023 121.426 120.400 0.006 0.000 2.472 119 D HA 0.181 4.821 4.640 0.000 0.000 0.234 119 D C -2.377 173.959 176.300 0.060 0.000 1.088 119 D CA -2.014 52.032 54.000 0.077 0.000 0.882 119 D CB 1.323 42.222 40.800 0.164 0.000 1.037 119 D HN 0.034 nan 8.370 nan 0.000 0.520 120 P HA 0.038 nan 4.420 nan 0.000 0.264 120 P C -0.654 176.684 177.300 0.064 0.000 1.229 120 P CA 0.201 63.327 63.100 0.044 0.000 0.780 120 P CB 0.802 32.524 31.700 0.037 0.000 0.808 121 Q N 1.209 121.049 119.800 0.067 0.000 2.482 121 Q HA 0.293 4.633 4.340 0.000 0.000 0.286 121 Q C -0.876 175.188 176.000 0.107 0.000 1.007 121 Q CA -0.759 55.102 55.803 0.097 0.000 0.801 121 Q CB 2.196 30.997 28.738 0.105 0.000 1.455 121 Q HN 0.565 nan 8.270 nan 0.000 0.398 122 H N 1.179 120.281 119.070 0.053 0.000 2.467 122 H HA 0.056 4.612 4.556 0.000 0.000 0.331 122 H C 0.107 175.473 175.328 0.063 0.000 1.120 122 H CA 0.203 56.282 56.048 0.052 0.000 1.270 122 H CB 1.644 31.432 29.762 0.044 0.000 1.466 122 H HN 0.834 nan 8.280 nan 0.000 0.504 123 D N 3.143 123.659 120.400 0.192 0.000 2.271 123 D HA -0.150 4.490 4.640 0.000 0.000 0.207 123 D C 1.451 177.909 176.300 0.263 0.000 0.983 123 D CA 1.169 55.293 54.000 0.206 0.000 0.878 123 D CB 0.110 40.985 40.800 0.126 0.000 0.920 123 D HN 0.565 nan 8.370 nan 0.000 0.479 124 L N -0.487 120.960 121.223 0.372 0.000 2.592 124 L HA 0.164 4.504 4.340 0.000 0.000 0.227 124 L C 1.329 178.259 176.870 0.100 0.000 1.127 124 L CA -0.132 54.803 54.840 0.159 0.000 0.884 124 L CB -0.001 42.074 42.059 0.025 0.000 1.065 124 L HN -0.072 nan 8.230 nan 0.000 0.457 125 D N 1.210 121.694 120.400 0.141 0.000 2.075 125 D HA -0.106 4.534 4.640 0.000 0.000 0.196 125 D C 1.066 177.423 176.300 0.094 0.000 0.985 125 D CA 1.253 55.314 54.000 0.102 0.000 0.834 125 D CB 0.118 40.993 40.800 0.126 0.000 0.987 125 D HN 0.068 nan 8.370 nan 0.000 0.452 126 R N 0.218 120.792 120.500 0.123 0.000 4.680 126 R HA 0.313 4.653 4.340 0.000 0.000 0.222 126 R C -0.810 175.588 176.300 0.164 0.000 1.803 126 R CA -0.228 55.951 56.100 0.132 0.000 1.560 126 R CB -0.027 30.365 30.300 0.154 0.000 1.412 126 R HN 0.007 nan 8.270 nan 0.000 0.815 127 V N -3.362 116.630 119.914 0.131 0.000 2.969 127 V HA 0.418 4.538 4.120 0.000 0.000 0.304 127 V C 0.080 176.244 176.094 0.115 0.000 1.192 127 V CA -1.053 61.349 62.300 0.169 0.000 0.962 127 V CB 2.679 34.610 31.823 0.180 0.000 1.045 127 V HN 0.210 nan 8.190 nan 0.000 0.428 128 K N 1.263 121.755 120.400 0.154 0.000 2.358 128 K HA 0.448 4.768 4.320 0.000 0.000 0.200 128 K C -0.317 176.395 176.600 0.186 0.000 1.030 128 K CA 0.022 56.391 56.287 0.136 0.000 1.097 128 K CB 0.510 33.117 32.500 0.178 0.000 0.862 128 K HN 0.729 nan 8.250 nan 0.000 0.534 129 K N -0.135 120.411 120.400 0.243 0.000 2.579 129 K HA 0.130 4.450 4.320 0.000 0.000 0.257 129 K C -2.674 174.059 176.600 0.223 0.000 0.950 129 K CA -1.338 55.097 56.287 0.247 0.000 0.862 129 K CB 2.157 34.894 32.500 0.395 0.000 1.317 129 K HN -0.330 nan 8.250 nan 0.000 0.436 130 P HA -0.259 nan 4.420 nan 0.000 0.216 130 P C 0.928 178.268 177.300 0.066 0.000 1.150 130 P CA 1.265 64.427 63.100 0.104 0.000 0.843 130 P CB 0.335 32.078 31.700 0.072 0.000 0.787 131 E N -1.309 118.901 120.200 0.017 0.000 2.358 131 E HA -0.131 4.219 4.350 0.000 0.000 0.195 131 E C -0.070 176.329 176.600 -0.334 0.000 1.010 131 E CA 0.567 56.877 56.400 -0.150 0.000 0.856 131 E CB -0.626 28.958 29.700 -0.194 0.000 0.795 131 E HN 0.361 nan 8.360 nan 0.000 0.504 132 W N 1.147 122.540 121.300 0.155 0.000 2.318 132 W HA 0.457 5.117 4.660 0.000 0.000 0.315 132 W C -0.814 175.793 176.519 0.148 0.000 1.033 132 W CA -0.937 56.479 57.345 0.119 0.000 1.275 132 W CB 1.710 31.226 29.460 0.093 0.000 1.250 132 W HN -0.244 nan 8.180 nan 0.000 0.421 133 V N 7.047 127.149 119.914 0.314 0.000 2.350 133 V HA 0.520 4.640 4.120 0.000 0.000 0.285 133 V C -0.565 175.632 176.094 0.173 0.000 1.014 133 V CA -0.774 61.676 62.300 0.250 0.000 0.831 133 V CB 0.436 32.387 31.823 0.213 0.000 1.000 133 V HN 0.446 nan 8.190 nan 0.000 0.433 134 I N 7.924 128.511 120.570 0.029 0.000 2.339 134 I HA 0.495 4.665 4.170 0.000 0.000 0.290 134 I C -0.436 175.658 176.117 -0.039 0.000 0.994 134 I CA -0.315 60.882 61.300 -0.172 0.000 1.191 134 I CB 1.422 38.937 38.000 -0.808 0.000 1.343 134 I HN 0.423 nan 8.210 nan 0.000 0.458 135 L N 6.009 127.257 121.223 0.041 0.000 2.303 135 L HA 0.577 4.917 4.340 0.000 0.000 0.256 135 L C -0.729 176.120 176.870 -0.035 0.000 1.034 135 L CA -1.144 53.722 54.840 0.043 0.000 0.832 135 L CB 2.446 44.554 42.059 0.083 0.000 1.403 135 L HN 0.140 nan 8.230 nan 0.000 0.419 136 V N 0.905 120.762 119.914 -0.094 0.000 2.288 136 V HA 0.210 4.330 4.120 0.000 0.000 0.266 136 V C 0.973 176.841 176.094 -0.376 0.000 1.048 136 V CA -0.445 61.752 62.300 -0.171 0.000 0.842 136 V CB 0.769 32.564 31.823 -0.045 0.000 1.064 136 V HN 0.921 nan 8.190 nan 0.000 0.472 137 G N 4.421 112.708 108.800 -0.855 0.000 2.899 137 G HA2 0.226 4.186 3.960 0.000 0.000 0.258 137 G HA3 0.226 4.186 3.960 0.000 0.000 0.258 137 G C -0.009 174.533 174.900 -0.597 0.000 0.765 137 G CA 0.225 44.606 45.100 -1.198 0.000 2.018 137 G HN 0.518 nan 8.290 nan 0.000 0.587 138 V N 0.679 120.376 119.914 -0.363 0.000 2.525 138 V HA 0.188 4.308 4.120 0.000 0.000 0.299 138 V C 0.384 176.388 176.094 -0.150 0.000 1.034 138 V CA -1.456 60.719 62.300 -0.208 0.000 0.863 138 V CB 1.482 33.223 31.823 -0.138 0.000 0.999 138 V HN 0.392 nan 8.190 nan 0.000 0.423 139 C N 4.967 124.214 119.300 -0.089 0.000 2.633 139 C HA 0.146 4.606 4.460 0.000 0.000 0.415 139 C C 2.081 177.150 174.990 0.132 0.000 1.393 139 C CA 0.591 59.633 59.018 0.040 0.000 1.700 139 C CB -0.052 27.764 27.740 0.127 0.000 2.541 139 C HN 1.079 nan 8.230 nan 0.000 0.603 140 T N 2.110 116.793 114.554 0.215 0.000 3.320 140 T HA -0.075 4.275 4.350 0.000 0.000 0.258 140 T C 1.166 176.026 174.700 0.266 0.000 1.176 140 T CA 1.279 63.518 62.100 0.232 0.000 1.037 140 T CB -0.562 68.496 68.868 0.317 0.000 0.958 140 T HN 0.947 nan 8.240 nan 0.000 0.545 141 H N 0.867 120.010 119.070 0.122 0.000 2.342 141 H HA 0.348 4.904 4.556 0.000 0.000 0.334 141 H C 0.696 176.057 175.328 0.056 0.000 1.207 141 H CA 0.146 56.240 56.048 0.076 0.000 1.810 141 H CB 0.123 29.932 29.762 0.078 0.000 1.530 141 H HN 0.256 nan 8.280 nan 0.000 0.618 142 L N 1.020 122.202 121.223 -0.069 0.000 3.141 142 L HA 0.263 4.603 4.340 0.000 0.000 0.267 142 L C 0.723 177.589 176.870 -0.007 0.000 1.281 142 L CA 0.328 55.094 54.840 -0.124 0.000 1.037 142 L CB 1.258 43.197 42.059 -0.200 0.000 1.407 142 L HN 0.838 nan 8.230 nan 0.000 0.566 143 G N -0.313 108.501 108.800 0.023 0.000 2.198 143 G HA2 -0.268 3.692 3.960 0.000 0.000 0.260 143 G HA3 -0.268 3.692 3.960 0.000 0.000 0.260 143 G C 0.303 175.198 174.900 -0.009 0.000 1.025 143 G CA 0.227 45.327 45.100 0.001 0.000 0.769 143 G HN 0.442 nan 8.290 nan 0.000 0.507 144 c N -1.339 117.269 118.600 0.014 0.000 2.411 144 c HA 0.727 5.297 4.570 0.000 0.000 0.358 144 c C 1.136 175.202 174.090 -0.041 0.000 1.349 144 c CA -0.680 55.642 56.329 -0.012 0.000 2.326 144 c CB 1.541 44.047 42.510 -0.007 0.000 2.166 144 c HN 0.387 nan 8.230 nan 0.000 0.609 145 V N 2.391 122.279 119.914 -0.043 0.000 2.435 145 V HA 0.340 4.460 4.120 0.000 0.000 0.290 145 V C -2.332 173.764 176.094 0.003 0.000 1.030 145 V CA -1.153 61.120 62.300 -0.043 0.000 0.881 145 V CB 1.662 33.475 31.823 -0.016 0.000 0.983 145 V HN 0.744 nan 8.190 nan 0.000 0.445 146 P HA 0.355 nan 4.420 nan 0.000 0.287 146 P C 0.066 177.515 177.300 0.247 0.000 1.294 146 P CA -0.278 62.881 63.100 0.098 0.000 0.776 146 P CB 0.398 32.097 31.700 -0.001 0.000 0.889 147 I N 1.326 122.027 120.570 0.218 0.000 3.279 147 I HA -0.087 4.083 4.170 0.000 0.000 0.294 147 I C 1.037 177.291 176.117 0.229 0.000 1.263 147 I CA 0.125 61.556 61.300 0.217 0.000 1.389 147 I CB 0.047 38.182 38.000 0.226 0.000 1.329 147 I HN 0.323 nan 8.210 nan 0.000 0.594 148 A N 4.657 127.553 122.820 0.127 0.000 2.404 148 A HA 0.179 4.499 4.320 0.000 0.000 0.273 148 A C 0.416 178.015 177.584 0.025 0.000 1.144 148 A CA -0.329 51.732 52.037 0.041 0.000 0.806 148 A CB -0.152 18.850 19.000 0.003 0.000 1.080 148 A HN 0.857 nan 8.150 nan 0.000 0.509 149 N N 0.594 119.260 118.700 -0.056 0.000 2.584 149 N HA -0.161 4.579 4.740 0.000 0.000 0.291 149 N C -0.526 174.991 175.510 0.012 0.000 1.203 149 N CA 1.565 54.569 53.050 -0.077 0.000 0.735 149 N CB -0.534 37.908 38.487 -0.075 0.000 0.936 149 N HN 0.871 nan 8.380 nan 0.000 0.549 150 S N -0.263 115.480 115.700 0.072 0.000 2.579 150 S HA 0.704 5.174 4.470 0.000 0.000 0.290 150 S C -0.459 174.291 174.600 0.250 0.000 1.123 150 S CA 0.297 58.577 58.200 0.134 0.000 0.894 150 S CB 1.328 64.629 63.200 0.169 0.000 1.095 150 S HN 1.150 nan 8.310 nan 0.000 0.450 151 G N 2.717 111.635 108.800 0.197 0.000 2.321 151 G HA2 0.163 4.123 3.960 0.000 0.000 0.339 151 G HA3 0.163 4.123 3.960 0.000 0.000 0.339 151 G C -1.036 173.976 174.900 0.186 0.000 1.518 151 G CA -0.552 44.780 45.100 0.386 0.000 0.994 151 G HN 0.558 nan 8.290 nan 0.000 0.668 152 D N -0.028 120.382 120.400 0.017 0.000 2.346 152 D HA 0.174 4.814 4.640 0.000 0.000 0.248 152 D C 0.525 176.412 176.300 -0.689 0.000 1.173 152 D CA 0.751 54.512 54.000 -0.400 0.000 0.878 152 D CB -0.171 40.216 40.800 -0.687 0.000 0.919 152 D HN 0.268 nan 8.370 nan 0.000 0.513 153 F N -1.147 118.791 119.950 -0.021 0.000 2.936 153 F HA 0.240 4.767 4.527 0.000 0.000 0.334 153 F C 1.686 177.488 175.800 0.003 0.000 1.170 153 F CA -0.511 57.487 58.000 -0.003 0.000 1.104 153 F CB 0.551 39.572 39.000 0.035 0.000 1.216 153 F HN -0.018 nan 8.300 nan 0.000 0.518 154 G N 0.717 109.579 108.800 0.102 0.000 2.180 154 G HA2 -0.289 3.671 3.960 0.000 0.000 0.263 154 G HA3 -0.289 3.671 3.960 0.000 0.000 0.263 154 G C 1.072 175.956 174.900 -0.027 0.000 0.989 154 G CA 0.561 45.675 45.100 0.023 0.000 0.692 154 G HN 0.713 nan 8.290 nan 0.000 0.526 155 G N -0.905 107.916 108.800 0.035 0.000 2.606 155 G HA2 0.563 4.523 3.960 0.000 0.000 0.213 155 G HA3 0.563 4.523 3.960 0.000 0.000 0.213 155 G C -0.008 174.659 174.900 -0.389 0.000 2.020 155 G CA 0.150 45.139 45.100 -0.185 0.000 0.814 155 G HN 0.499 nan 8.290 nan 0.000 0.685 156 Y N -2.049 118.424 120.300 0.289 0.000 2.581 156 Y HA 0.626 5.176 4.550 0.000 0.000 0.345 156 Y C -1.463 174.702 175.900 0.441 0.000 1.036 156 Y CA -1.162 57.103 58.100 0.275 0.000 1.042 156 Y CB 2.184 40.735 38.460 0.153 0.000 1.289 156 Y HN 0.400 nan 8.280 nan 0.000 0.471 157 Y N 1.262 121.785 120.300 0.373 0.000 2.354 157 Y HA 0.534 5.084 4.550 0.000 0.000 0.330 157 Y C -1.223 174.784 175.900 0.177 0.000 1.011 157 Y CA -1.766 56.468 58.100 0.225 0.000 1.099 157 Y CB 1.218 39.756 38.460 0.129 0.000 1.179 157 Y HN 0.894 nan 8.280 nan 0.000 0.442 158 C N 10.310 129.353 119.300 -0.427 0.000 2.373 158 C HA 0.389 4.849 4.460 0.000 0.000 0.354 158 C C -1.064 173.441 174.990 -0.808 0.000 1.249 158 C CA -1.838 56.946 59.018 -0.391 0.000 1.784 158 C CB 0.103 27.807 27.740 -0.060 0.000 2.408 158 C HN 0.806 nan 8.230 nan 0.000 0.542 159 P HA -0.006 nan 4.420 nan 0.000 0.234 159 P C 1.310 178.474 177.300 -0.226 0.000 1.167 159 P CA 1.001 63.890 63.100 -0.351 0.000 0.763 159 P CB -0.055 31.581 31.700 -0.106 0.000 0.835 160 c N -0.950 117.501 118.600 -0.248 0.000 2.518 160 c HA -0.009 4.561 4.570 0.000 0.000 0.279 160 c C 1.890 175.631 174.090 -0.581 0.000 1.279 160 c CA 1.051 57.153 56.329 -0.378 0.000 1.703 160 c CB -1.836 40.473 42.510 -0.335 0.000 2.072 160 c HN 0.387 nan 8.230 nan 0.000 0.487 161 H N -1.473 117.603 119.070 0.011 0.000 3.007 161 H HA 0.367 4.923 4.556 0.000 0.000 0.251 161 H C 1.041 176.361 175.328 -0.013 0.000 1.188 161 H CA 0.558 56.629 56.048 0.038 0.000 1.017 161 H CB -0.054 29.780 29.762 0.120 0.000 1.805 161 H HN 0.396 nan 8.280 nan 0.000 0.659 162 G N 1.313 110.098 108.800 -0.026 0.000 2.368 162 G HA2 -0.274 3.686 3.960 0.000 0.000 0.290 162 G HA3 -0.274 3.686 3.960 0.000 0.000 0.290 162 G C -0.312 174.552 174.900 -0.060 0.000 1.098 162 G CA 0.258 45.363 45.100 0.008 0.000 1.073 162 G HN 0.303 nan 8.290 nan 0.000 0.511 163 S N 1.213 116.825 115.700 -0.146 0.000 2.438 163 S HA 0.466 4.936 4.470 0.000 0.000 0.293 163 S C 0.220 174.748 174.600 -0.119 0.000 1.141 163 S CA -0.664 57.462 58.200 -0.123 0.000 1.080 163 S CB 0.641 63.831 63.200 -0.017 0.000 0.978 163 S HN 0.439 nan 8.310 nan 0.000 0.479 164 H N 2.543 121.579 119.070 -0.056 0.000 2.502 164 H HA 0.356 4.913 4.556 0.000 0.000 0.327 164 H C -1.031 174.086 175.328 -0.351 0.000 1.099 164 H CA 0.124 56.202 56.048 0.050 0.000 1.323 164 H CB 0.726 30.593 29.762 0.174 0.000 1.450 164 H HN 0.537 nan 8.280 nan 0.000 0.502 165 Y N 0.814 121.259 120.300 0.240 0.000 2.512 165 Y HA 0.107 4.657 4.550 0.000 0.000 0.348 165 Y C 0.263 176.280 175.900 0.195 0.000 0.990 165 Y CA -1.170 57.031 58.100 0.168 0.000 1.033 165 Y CB 1.261 39.910 38.460 0.314 0.000 1.259 165 Y HN 0.613 nan 8.280 nan 0.000 0.461 166 D N 0.254 120.803 120.400 0.248 0.000 2.423 166 D HA 0.401 5.041 4.640 0.000 0.000 0.255 166 D C 0.888 177.301 176.300 0.188 0.000 1.174 166 D CA -0.447 53.685 54.000 0.221 0.000 1.008 166 D CB 0.822 41.712 40.800 0.150 0.000 1.101 166 D HN 0.592 nan 8.370 nan 0.000 0.516 167 A N -0.327 122.547 122.820 0.090 0.000 2.259 167 A HA -0.076 4.244 4.320 0.000 0.000 0.212 167 A C 1.874 179.523 177.584 0.109 0.000 1.178 167 A CA 1.374 53.415 52.037 0.007 0.000 0.734 167 A CB -0.878 18.111 19.000 -0.019 0.000 0.774 167 A HN 0.436 nan 8.150 nan 0.000 0.481 168 S N -2.097 113.709 115.700 0.176 0.000 2.502 168 S HA 0.378 4.848 4.470 0.000 0.000 0.215 168 S C 1.286 176.052 174.600 0.276 0.000 1.009 168 S CA 1.237 59.558 58.200 0.201 0.000 0.908 168 S CB -0.058 63.237 63.200 0.158 0.000 0.801 168 S HN 1.734 nan 8.310 nan 0.000 0.505 169 G N 1.392 110.415 108.800 0.371 0.000 2.144 169 G HA2 -0.191 3.769 3.960 0.000 0.000 0.218 169 G HA3 -0.191 3.769 3.960 0.000 0.000 0.218 169 G C -0.005 175.134 174.900 0.398 0.000 0.988 169 G CA -0.225 45.123 45.100 0.413 0.000 0.659 169 G HN 0.515 nan 8.290 nan 0.000 0.522 170 R N -0.510 120.177 120.500 0.311 0.000 2.500 170 R HA 0.585 4.925 4.340 0.000 0.000 0.275 170 R C 0.207 176.582 176.300 0.126 0.000 1.051 170 R CA -0.827 55.403 56.100 0.217 0.000 1.088 170 R CB 1.062 31.424 30.300 0.102 0.000 1.063 170 R HN 0.225 nan 8.270 nan 0.000 0.511 171 I N 2.415 122.975 120.570 -0.017 0.000 2.452 171 I HA 0.032 4.202 4.170 0.000 0.000 0.287 171 I C 0.656 176.562 176.117 -0.352 0.000 1.079 171 I CA 0.452 61.534 61.300 -0.362 0.000 1.387 171 I CB 0.540 38.370 38.000 -0.284 0.000 1.404 171 I HN 0.529 nan 8.210 nan 0.000 0.522 172 R N 5.476 125.651 120.500 -0.542 0.000 2.194 172 R HA 0.315 4.655 4.340 0.000 0.000 0.194 172 R C 0.110 176.141 176.300 -0.449 0.000 0.985 172 R CA 0.256 55.955 56.100 -0.668 0.000 1.104 172 R CB -0.067 29.236 30.300 -1.662 0.000 1.092 172 R HN 0.554 nan 8.270 nan 0.000 0.555 173 K N -0.443 119.760 120.400 -0.329 0.000 2.502 173 K HA 0.471 4.791 4.320 0.000 0.000 0.257 173 K C -0.899 175.691 176.600 -0.016 0.000 0.938 173 K CA 0.049 56.323 56.287 -0.022 0.000 0.819 173 K CB 2.205 34.861 32.500 0.259 0.000 1.333 173 K HN 0.227 nan 8.250 nan 0.000 0.434 174 G N 2.473 111.269 108.800 -0.007 0.000 2.462 174 G HA2 -0.113 3.847 3.960 0.000 0.000 0.685 174 G HA3 -0.113 3.847 3.960 0.000 0.000 0.685 174 G C -2.480 172.317 174.900 -0.171 0.000 1.295 174 G CA -0.732 44.326 45.100 -0.069 0.000 0.941 174 G HN 0.456 nan 8.290 nan 0.000 0.554 175 P HA 0.284 nan 4.420 nan 0.000 0.225 175 P C 1.257 178.302 177.300 -0.425 0.000 1.156 175 P CA 1.344 64.178 63.100 -0.443 0.000 0.787 175 P CB 0.060 31.256 31.700 -0.839 0.000 0.802 176 A N 1.894 124.513 122.820 -0.335 0.000 2.563 176 A HA 0.013 4.334 4.320 0.000 0.000 0.256 176 A C -0.804 176.705 177.584 -0.126 0.000 1.056 176 A CA -0.445 51.529 52.037 -0.105 0.000 0.775 176 A CB -0.546 18.451 19.000 -0.005 0.000 0.973 176 A HN 0.173 nan 8.150 nan 0.000 0.516 177 P HA -0.112 nan 4.420 nan 0.000 0.215 177 P C 0.003 176.936 177.300 -0.611 0.000 1.157 177 P CA 1.538 64.393 63.100 -0.408 0.000 0.863 177 P CB 0.021 31.457 31.700 -0.440 0.000 0.787 178 Y N -1.370 118.964 120.300 0.057 0.000 2.805 178 Y HA 0.407 4.957 4.550 0.000 0.000 0.321 178 Y C 1.111 177.082 175.900 0.119 0.000 1.203 178 Y CA -1.392 56.747 58.100 0.066 0.000 1.165 178 Y CB -0.219 38.280 38.460 0.065 0.000 1.371 178 Y HN -0.267 nan 8.280 nan 0.000 0.564 179 N N 0.502 119.391 118.700 0.315 0.000 2.493 179 N HA 0.265 5.005 4.740 0.000 0.000 0.275 179 N C -0.878 174.792 175.510 0.266 0.000 1.186 179 N CA -0.526 52.700 53.050 0.294 0.000 0.978 179 N CB 0.770 39.388 38.487 0.217 0.000 1.184 179 N HN 0.484 nan 8.380 nan 0.000 0.487 180 L N 1.225 122.591 121.223 0.237 0.000 2.698 180 L HA -0.044 4.296 4.340 0.000 0.000 0.272 180 L C 1.348 178.254 176.870 0.059 0.000 1.154 180 L CA 0.240 55.103 54.840 0.038 0.000 0.964 180 L CB -0.404 41.570 42.059 -0.143 0.000 1.272 180 L HN 0.529 nan 8.230 nan 0.000 0.483 181 E N 3.180 123.407 120.200 0.045 0.000 2.760 181 E HA -0.089 4.261 4.350 0.000 0.000 0.268 181 E C -0.993 175.645 176.600 0.063 0.000 0.935 181 E CA -0.124 56.306 56.400 0.050 0.000 0.960 181 E CB 0.691 30.408 29.700 0.028 0.000 0.931 181 E HN 0.315 nan 8.360 nan 0.000 0.483 182 V N 8.183 128.152 119.914 0.092 0.000 2.311 182 V HA 0.265 4.385 4.120 0.000 0.000 0.275 182 V C -1.719 174.458 176.094 0.139 0.000 1.022 182 V CA -1.455 60.923 62.300 0.130 0.000 0.830 182 V CB 0.847 32.770 31.823 0.166 0.000 1.012 182 V HN 0.753 nan 8.190 nan 0.000 0.452 183 P HA 0.010 nan 4.420 nan 0.000 0.268 183 P C 0.094 177.516 177.300 0.204 0.000 1.208 183 P CA 0.080 63.264 63.100 0.140 0.000 0.777 183 P CB 0.631 32.354 31.700 0.038 0.000 0.875 184 T N 2.869 117.514 114.554 0.151 0.000 2.775 184 T HA 0.324 4.674 4.350 0.000 0.000 0.287 184 T C -0.318 174.452 174.700 0.116 0.000 0.909 184 T CA -0.215 61.946 62.100 0.102 0.000 1.081 184 T CB -1.402 67.505 68.868 0.065 0.000 0.891 184 T HN 0.384 nan 8.240 nan 0.000 0.544 185 Y N 2.095 122.347 120.300 -0.080 0.000 0.000 185 Y HA 0.835 5.385 4.550 0.000 0.000 0.000 185 Y C -0.333 175.472 175.900 -0.158 0.000 0.000 185 Y CA -1.358 56.647 58.100 -0.160 0.000 0.000 185 Y CB 0.736 39.049 38.460 -0.244 0.000 0.000 185 Y HN 0.786 nan 8.280 nan 0.000 0.000 186 Q N 0.248 nan 119.800 nan 0.000 0.000 186 Q HA 0.592 4.932 4.340 0.000 0.000 0.000 186 Q C -2.471 173.571 176.000 0.070 0.000 0.000 186 Q CA -0.913 54.910 55.803 0.035 0.000 0.000 186 Q CB 1.669 30.442 28.738 0.059 0.000 0.000 186 Q HN 0.702 nan 8.270 nan 0.000 0.000 187 F N 1.145 121.071 119.950 -0.040 0.000 3.306 187 F HA 0.270 4.797 4.527 0.000 0.000 0.370 187 F C -1.078 174.691 175.800 -0.052 0.000 1.251 187 F CA -0.652 57.319 58.000 -0.049 0.000 1.276 187 F CB 1.624 40.595 39.000 -0.047 0.000 1.682 187 F HN 0.181 nan 8.300 nan 0.000 0.697 188 V N 7.053 127.095 119.914 0.213 0.000 1.959 188 V HA 0.246 4.366 4.120 0.000 0.000 0.242 188 V C 1.471 177.653 176.094 0.146 0.000 1.613 188 V CA 1.187 63.559 62.300 0.118 0.000 1.566 188 V CB -0.698 31.140 31.823 0.024 0.000 1.547 188 V HN 1.102 nan 8.190 nan 0.000 0.503 189 G N 2.641 111.516 108.800 0.125 0.000 2.987 189 G HA2 -0.366 3.594 3.960 0.000 0.000 0.363 189 G HA3 -0.366 3.594 3.960 0.000 0.000 0.363 189 G C 0.333 175.247 174.900 0.023 0.000 1.224 189 G CA 0.958 46.066 45.100 0.013 0.000 1.042 189 G HN 0.673 nan 8.290 nan 0.000 0.644 190 D N 0.113 120.534 120.400 0.035 0.000 2.613 190 D HA 0.496 5.136 4.640 0.000 0.000 0.230 190 D C -0.435 175.869 176.300 0.007 0.000 1.365 190 D CA 0.065 54.085 54.000 0.034 0.000 0.976 190 D CB 0.734 41.548 40.800 0.023 0.000 1.415 190 D HN 0.311 nan 8.370 nan 0.000 0.589 191 D N 2.000 122.375 120.400 -0.042 0.000 4.434 191 D HA -0.033 4.607 4.640 0.000 0.000 0.101 191 D C -0.314 175.905 176.300 -0.135 0.000 0.396 191 D CA 0.066 54.021 54.000 -0.076 0.000 0.575 191 D CB -0.063 40.720 40.800 -0.027 0.000 1.640 191 D HN 0.369 nan 8.370 nan 0.000 0.021 192 L N 0.606 121.741 121.223 -0.146 0.000 2.409 192 L HA 0.752 5.092 4.340 0.000 0.000 0.255 192 L C -0.872 175.826 176.870 -0.286 0.000 1.027 192 L CA -0.999 53.722 54.840 -0.199 0.000 0.834 192 L CB 3.191 45.175 42.059 -0.125 0.000 1.426 192 L HN -0.150 nan 8.230 nan 0.000 0.411 193 V N 1.800 121.498 119.914 -0.360 0.000 2.577 193 V HA 0.374 4.494 4.120 0.000 0.000 0.294 193 V C -1.109 174.755 176.094 -0.384 0.000 1.052 193 V CA -0.333 61.685 62.300 -0.470 0.000 0.891 193 V CB 2.067 33.551 31.823 -0.565 0.000 1.017 193 V HN 0.401 nan 8.190 nan 0.000 0.436 194 V N 7.954 127.675 119.914 -0.321 0.000 2.356 194 V HA 0.354 4.474 4.120 0.000 0.000 0.258 194 V C 0.196 176.163 176.094 -0.213 0.000 1.065 194 V CA -0.141 62.023 62.300 -0.226 0.000 0.935 194 V CB 1.238 32.977 31.823 -0.141 0.000 1.061 194 V HN 0.639 nan 8.190 nan 0.000 0.484 195 V N 4.776 124.523 119.914 -0.279 0.000 2.472 195 V HA 0.997 5.117 4.120 0.000 0.000 0.290 195 V C 0.670 176.657 176.094 -0.178 0.000 1.037 195 V CA 0.466 62.584 62.300 -0.303 0.000 0.908 195 V CB 1.049 32.497 31.823 -0.625 0.000 0.985 195 V HN 1.096 nan 8.190 nan 0.000 0.454 196 G N 0.000 108.802 108.800 0.004 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 45.252 45.100 0.254 0.000 0.502 196 G HN 0.000 nan 8.290 nan 0.000 0.925