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 3l73_1_E 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 0.000 176.097 176.094 0.005 0.000 1.182 1 V CA 0.000 62.320 62.300 0.034 0.000 1.235 1 V CB 0.000 31.828 31.823 0.009 0.000 1.184 2 H N 1.885 120.959 119.070 0.006 0.000 2.543 2 H HA -0.030 4.526 4.556 -0.000 0.000 0.286 2 H C 1.103 176.436 175.328 0.008 0.000 1.037 2 H CA 1.993 58.046 56.048 0.008 0.000 1.250 2 H CB -0.232 29.535 29.762 0.008 0.000 1.373 2 H HN 0.785 nan 8.280 nan 0.000 0.580 3 N N 1.062 119.342 118.700 -0.700 0.000 2.396 3 N HA -0.093 4.647 4.740 -0.000 0.000 0.180 3 N C 0.431 175.821 175.510 -0.200 0.000 1.028 3 N CA 0.902 53.656 53.050 -0.493 0.000 0.893 3 N CB 0.021 38.286 38.487 -0.370 0.000 0.967 3 N HN 0.433 nan 8.380 nan 0.000 0.440 4 D N 0.765 121.084 120.400 -0.134 0.000 2.349 4 D HA 0.042 4.682 4.640 -0.000 0.000 0.224 4 D C 0.228 176.506 176.300 -0.036 0.000 1.029 4 D CA 0.192 54.153 54.000 -0.065 0.000 0.879 4 D CB 0.433 41.207 40.800 -0.043 0.000 0.906 4 D HN -0.038 nan 8.370 nan 0.000 0.528 5 V N 1.307 121.202 119.914 -0.032 0.000 2.439 5 V HA 0.363 4.483 4.120 -0.000 0.000 0.282 5 V C 0.412 176.512 176.094 0.010 0.000 1.039 5 V CA -0.195 62.107 62.300 0.004 0.000 0.913 5 V CB 1.567 33.411 31.823 0.035 0.000 0.983 5 V HN 0.118 nan 8.190 nan 0.000 0.460 6 T N 1.582 116.147 114.554 0.018 0.000 2.909 6 T HA 0.628 4.978 4.350 -0.000 0.000 0.299 6 T C -0.694 174.031 174.700 0.042 0.000 1.073 6 T CA -0.759 61.357 62.100 0.026 0.000 0.999 6 T CB 1.575 70.451 68.868 0.014 0.000 1.098 6 T HN 0.213 nan 8.240 nan 0.000 0.477 7 V N 3.518 123.471 119.914 0.065 0.000 2.572 7 V HA 0.257 4.377 4.120 -0.000 0.000 0.291 7 V C -1.507 174.633 176.094 0.076 0.000 1.039 7 V CA -0.978 61.387 62.300 0.108 0.000 1.055 7 V CB -0.113 31.806 31.823 0.159 0.000 0.969 7 V HN 0.822 nan 8.190 nan 0.000 0.482 8 P HA 0.112 nan 4.420 nan 0.000 0.274 8 P C -0.753 176.459 177.300 -0.147 0.000 1.264 8 P CA -0.370 62.665 63.100 -0.109 0.000 0.795 8 P CB 0.314 31.875 31.700 -0.232 0.000 1.064 9 D N -0.570 119.710 120.400 -0.199 0.000 2.249 9 D HA 0.170 4.810 4.640 -0.000 0.000 0.246 9 D C -0.754 175.400 176.300 -0.245 0.000 1.114 9 D CA -0.142 53.787 54.000 -0.118 0.000 0.854 9 D CB -0.050 40.710 40.800 -0.067 0.000 1.132 9 D HN 0.129 nan 8.370 nan 0.000 0.461 10 F N 2.215 122.223 119.950 0.097 0.000 2.819 10 F HA 0.168 4.695 4.527 -0.000 0.000 0.294 10 F C 2.022 177.900 175.800 0.130 0.000 1.166 10 F CA -0.283 57.829 58.000 0.186 0.000 1.374 10 F CB 0.246 39.342 39.000 0.160 0.000 0.956 10 F HN 0.299 nan 8.300 nan 0.000 0.509 11 S N 0.632 116.401 115.700 0.114 0.000 2.356 11 S HA -0.227 4.243 4.470 -0.000 0.000 0.223 11 S C 2.470 177.052 174.600 -0.031 0.000 1.032 11 S CA 1.271 59.497 58.200 0.043 0.000 1.005 11 S CB -0.342 62.853 63.200 -0.009 0.000 0.867 11 S HN 0.481 nan 8.310 nan 0.000 0.449 12 A N -0.157 122.556 122.820 -0.179 0.000 2.139 12 A HA -0.114 4.206 4.320 -0.000 0.000 0.221 12 A C 1.411 178.657 177.584 -0.563 0.000 1.159 12 A CA 1.449 53.212 52.037 -0.457 0.000 0.662 12 A CB -0.560 17.993 19.000 -0.745 0.000 0.796 12 A HN 0.685 nan 8.150 nan 0.000 0.463 13 Y N -2.208 118.148 120.300 0.095 0.000 2.441 13 Y HA 0.299 4.849 4.550 -0.000 0.000 0.266 13 Y C 1.040 176.986 175.900 0.078 0.000 1.093 13 Y CA -0.837 57.324 58.100 0.101 0.000 1.246 13 Y CB 0.106 38.668 38.460 0.170 0.000 1.262 13 Y HN 0.023 nan 8.280 nan 0.000 0.518 14 R N 1.919 122.558 120.500 0.233 0.000 2.756 14 R HA 0.114 4.454 4.340 -0.000 0.000 0.264 14 R C 0.259 176.604 176.300 0.075 0.000 1.026 14 R CA 0.025 56.206 56.100 0.135 0.000 1.121 14 R CB 0.416 30.783 30.300 0.112 0.000 0.999 14 R HN 0.149 nan 8.270 nan 0.000 0.449 15 R N 1.404 121.930 120.500 0.043 0.000 2.707 15 R HA -0.065 4.275 4.340 -0.000 0.000 0.270 15 R C 1.374 177.674 176.300 0.000 0.000 1.083 15 R CA -0.245 55.863 56.100 0.012 0.000 1.182 15 R CB 0.369 30.664 30.300 -0.008 0.000 1.084 15 R HN 0.756 nan 8.270 nan 0.000 0.528 16 E N 1.361 121.550 120.200 -0.018 0.000 2.070 16 E HA -0.286 4.064 4.350 -0.000 0.000 0.197 16 E C 0.439 177.029 176.600 -0.018 0.000 1.004 16 E CA 1.913 58.299 56.400 -0.022 0.000 0.805 16 E CB 0.075 29.752 29.700 -0.038 0.000 0.744 16 E HN 0.489 nan 8.360 nan 0.000 0.451 17 D N 0.229 120.615 120.400 -0.024 0.000 2.269 17 D HA -0.101 4.539 4.640 -0.000 0.000 0.208 17 D C 1.559 177.854 176.300 -0.008 0.000 0.963 17 D CA 1.198 55.187 54.000 -0.018 0.000 0.864 17 D CB 0.350 41.136 40.800 -0.025 0.000 0.936 17 D HN 0.288 nan 8.370 nan 0.000 0.505 18 V N -1.404 118.508 119.914 -0.002 0.000 3.099 18 V HA 0.278 4.398 4.120 -0.000 0.000 0.356 18 V C 1.401 177.506 176.094 0.018 0.000 1.364 18 V CA -0.201 62.103 62.300 0.006 0.000 1.229 18 V CB 0.380 32.205 31.823 0.004 0.000 1.227 18 V HN -0.170 nan 8.190 nan 0.000 0.493 19 M N 1.435 121.044 119.600 0.014 0.000 2.334 19 M HA 0.294 4.774 4.480 -0.000 0.000 0.266 19 M C 0.759 177.070 176.300 0.018 0.000 1.082 19 M CA 1.153 56.465 55.300 0.020 0.000 1.141 19 M CB -0.047 32.558 32.600 0.009 0.000 1.380 19 M HN 0.566 nan 8.290 nan 0.000 0.440 20 D N 0.134 120.541 120.400 0.011 0.000 2.316 20 D HA 0.392 5.031 4.640 -0.000 0.000 0.245 20 D C 0.818 177.125 176.300 0.012 0.000 1.171 20 D CA 0.293 54.299 54.000 0.009 0.000 0.856 20 D CB 1.245 42.047 40.800 0.003 0.000 1.090 20 D HN 0.299 nan 8.370 nan 0.000 0.476 21 A N 2.961 125.790 122.820 0.015 0.000 2.216 21 A HA -0.046 4.274 4.320 -0.000 0.000 0.214 21 A C 1.539 179.130 177.584 0.012 0.000 1.160 21 A CA 1.404 53.452 52.037 0.017 0.000 0.725 21 A CB -0.448 18.564 19.000 0.020 0.000 0.784 21 A HN 0.630 nan 8.150 nan 0.000 0.472 22 T N -3.808 110.751 114.554 0.009 0.000 3.215 22 T HA 0.344 4.694 4.350 -0.000 0.000 0.271 22 T C 0.083 174.786 174.700 0.005 0.000 1.012 22 T CA 0.045 62.149 62.100 0.006 0.000 0.899 22 T CB -0.019 68.852 68.868 0.005 0.000 1.089 22 T HN 0.047 nan 8.240 nan 0.000 0.552 23 T N 1.719 116.276 114.554 0.005 0.000 2.848 23 T HA 0.507 4.857 4.350 -0.000 0.000 0.285 23 T C -0.316 174.386 174.700 0.003 0.000 0.995 23 T CA -0.568 61.534 62.100 0.003 0.000 0.970 23 T CB 1.782 70.651 68.868 0.001 0.000 0.976 23 T HN 0.226 nan 8.240 nan 0.000 0.441 24 S N 1.875 117.576 115.700 0.002 0.000 2.546 24 S HA 0.047 4.517 4.470 -0.000 0.000 0.290 24 S C 1.609 176.210 174.600 0.000 0.000 1.262 24 S CA -0.134 58.067 58.200 0.002 0.000 1.083 24 S CB 0.078 63.279 63.200 0.002 0.000 0.859 24 S HN 0.798 nan 8.310 nan 0.000 0.495 25 S N 4.682 120.382 115.700 0.000 0.000 2.481 25 S HA -0.060 4.410 4.470 -0.000 0.000 0.231 25 S C 1.604 176.201 174.600 -0.004 0.000 0.996 25 S CA 0.077 58.275 58.200 -0.003 0.000 0.942 25 S CB -0.186 63.011 63.200 -0.004 0.000 0.768 25 S HN 0.781 nan 8.310 nan 0.000 0.520 26 Q N 2.022 121.821 119.800 -0.001 0.000 2.124 26 Q HA -0.102 4.238 4.340 -0.000 0.000 0.202 26 Q C 2.578 178.579 176.000 0.001 0.000 0.977 26 Q CA 2.117 57.920 55.803 0.000 0.000 0.850 26 Q CB -1.559 27.181 28.738 0.003 0.000 0.901 26 Q HN 0.917 nan 8.270 nan 0.000 0.429 27 T N -0.837 113.718 114.554 0.001 0.000 2.720 27 T HA -0.129 4.221 4.350 -0.000 0.000 0.268 27 T C 1.965 176.665 174.700 -0.001 0.000 1.037 27 T CA 1.743 63.844 62.100 0.001 0.000 1.144 27 T CB -0.425 68.442 68.868 -0.000 0.000 0.864 27 T HN 0.331 nan 8.240 nan 0.000 0.444 28 S N 1.421 117.118 115.700 -0.004 0.000 2.593 28 S HA 0.102 4.572 4.470 -0.000 0.000 0.217 28 S C 2.144 176.739 174.600 -0.008 0.000 0.966 28 S CA 0.475 58.670 58.200 -0.008 0.000 0.914 28 S CB -0.470 62.722 63.200 -0.014 0.000 0.776 28 S HN 0.754 nan 8.310 nan 0.000 0.523 29 S N 2.880 118.577 115.700 -0.005 0.000 2.348 29 S HA -0.185 4.285 4.470 -0.000 0.000 0.221 29 S C 1.739 176.338 174.600 -0.002 0.000 1.033 29 S CA 1.077 59.272 58.200 -0.007 0.000 1.010 29 S CB -0.827 62.370 63.200 -0.004 0.000 0.891 29 S HN 0.637 nan 8.310 nan 0.000 0.442 30 E N 1.272 121.479 120.200 0.012 0.000 2.171 30 E HA -0.191 4.158 4.350 -0.000 0.000 0.197 30 E C 1.640 178.258 176.600 0.030 0.000 0.997 30 E CA 1.397 57.813 56.400 0.027 0.000 0.810 30 E CB -0.368 29.350 29.700 0.030 0.000 0.738 30 E HN 0.586 nan 8.360 nan 0.000 0.467 31 D N 0.562 120.974 120.400 0.019 0.000 2.084 31 D HA -0.073 4.567 4.640 -0.000 0.000 0.196 31 D C 2.000 178.320 176.300 0.034 0.000 0.985 31 D CA 0.872 54.887 54.000 0.025 0.000 0.826 31 D CB -0.140 40.660 40.800 -0.001 0.000 0.978 31 D HN 0.059 nan 8.370 nan 0.000 0.456 32 R N 0.443 120.945 120.500 0.003 0.000 2.127 32 R HA -0.067 4.273 4.340 -0.000 0.000 0.238 32 R C 2.133 178.422 176.300 -0.019 0.000 1.134 32 R CA 1.021 57.121 56.100 -0.000 0.000 0.975 32 R CB 0.041 30.325 30.300 -0.027 0.000 0.865 32 R HN 0.187 nan 8.270 nan 0.000 0.447 33 K N -0.696 119.658 120.400 -0.077 0.000 2.166 33 K HA 0.031 4.351 4.320 -0.000 0.000 0.201 33 K C 2.136 178.645 176.600 -0.153 0.000 1.052 33 K CA 0.930 57.060 56.287 -0.262 0.000 0.969 33 K CB 0.016 32.375 32.500 -0.235 0.000 0.761 33 K HN 0.225 nan 8.250 nan 0.000 0.459 34 G N 0.811 109.638 108.800 0.044 0.000 2.470 34 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.220 34 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.220 34 G C 1.242 176.230 174.900 0.148 0.000 1.121 34 G CA 0.357 45.536 45.100 0.131 0.000 0.766 34 G HN 0.208 nan 8.290 nan 0.000 0.553 35 F N 1.838 121.776 119.950 -0.020 0.000 2.147 35 F HA 0.079 4.606 4.527 -0.000 0.000 0.291 35 F C 2.802 178.595 175.800 -0.012 0.000 1.093 35 F CA 1.547 59.540 58.000 -0.012 0.000 1.263 35 F CB -0.297 38.688 39.000 -0.025 0.000 1.036 35 F HN 0.114 nan 8.300 nan 0.000 0.481 36 S N -0.417 115.247 115.700 -0.059 0.000 2.370 36 S HA -0.218 4.252 4.470 -0.000 0.000 0.226 36 S C 1.960 176.501 174.600 -0.097 0.000 1.033 36 S CA 1.526 59.619 58.200 -0.178 0.000 1.011 36 S CB -0.853 62.254 63.200 -0.156 0.000 0.852 36 S HN 0.546 nan 8.310 nan 0.000 0.457 37 Y N 0.440 120.694 120.300 -0.077 0.000 2.373 37 Y HA -0.032 4.518 4.550 -0.000 0.000 0.293 37 Y C 2.303 178.145 175.900 -0.098 0.000 1.129 37 Y CA 0.050 58.109 58.100 -0.067 0.000 1.226 37 Y CB -0.065 38.379 38.460 -0.027 0.000 1.000 37 Y HN 0.214 nan 8.280 nan 0.000 0.549 38 L N -0.526 120.710 121.223 0.021 0.000 2.093 38 L HA -0.126 4.214 4.340 -0.000 0.000 0.208 38 L C 2.014 178.805 176.870 -0.132 0.000 1.085 38 L CA 1.277 56.084 54.840 -0.055 0.000 0.755 38 L CB -0.777 41.239 42.059 -0.072 0.000 0.904 38 L HN -0.056 nan 8.230 nan 0.000 0.435 39 V N -0.438 119.321 119.914 -0.257 0.000 2.237 39 V HA -0.317 3.803 4.120 -0.000 0.000 0.245 39 V C 2.492 178.520 176.094 -0.109 0.000 1.046 39 V CA 2.345 64.501 62.300 -0.240 0.000 1.007 39 V CB -1.244 30.386 31.823 -0.323 0.000 0.638 39 V HN 0.538 nan 8.190 nan 0.000 0.445 40 T N 0.561 115.080 114.554 -0.059 0.000 2.635 40 T HA -0.267 4.083 4.350 -0.000 0.000 0.267 40 T C 2.065 176.751 174.700 -0.024 0.000 1.040 40 T CA 1.997 64.089 62.100 -0.014 0.000 1.156 40 T CB -0.622 68.276 68.868 0.049 0.000 0.863 40 T HN 0.589 nan 8.240 nan 0.000 0.430 41 A N 1.212 124.018 122.820 -0.023 0.000 1.917 41 A HA -0.198 4.122 4.320 -0.000 0.000 0.219 41 A C 2.566 180.131 177.584 -0.031 0.000 1.182 41 A CA 2.413 54.431 52.037 -0.031 0.000 0.633 41 A CB -1.388 17.596 19.000 -0.027 0.000 0.819 41 A HN 0.524 nan 8.150 nan 0.000 0.448 42 T N 0.268 114.798 114.554 -0.040 0.000 2.708 42 T HA -0.030 4.320 4.350 -0.000 0.000 0.266 42 T C 2.239 176.921 174.700 -0.031 0.000 1.037 42 T CA 1.663 63.739 62.100 -0.040 0.000 1.146 42 T CB -0.554 68.281 68.868 -0.054 0.000 0.865 42 T HN 0.654 nan 8.240 nan 0.000 0.435 43 A N 0.833 123.634 122.820 -0.032 0.000 1.917 43 A HA -0.193 4.127 4.320 -0.000 0.000 0.219 43 A C 2.726 180.303 177.584 -0.011 0.000 1.182 43 A CA 1.859 53.883 52.037 -0.021 0.000 0.633 43 A CB -1.455 17.532 19.000 -0.021 0.000 0.819 43 A HN 0.657 nan 8.150 nan 0.000 0.448 44 C N -1.384 117.908 119.300 -0.014 0.000 2.432 44 C HA -0.073 4.387 4.460 -0.000 0.000 0.277 44 C C 2.720 177.712 174.990 0.002 0.000 1.249 44 C CA 0.992 60.005 59.018 -0.009 0.000 1.725 44 C CB -1.407 26.322 27.740 -0.018 0.000 2.028 44 C HN 0.474 nan 8.230 nan 0.000 0.477 45 V N 1.616 121.529 119.914 -0.000 0.000 2.332 45 V HA -0.260 3.860 4.120 -0.000 0.000 0.248 45 V C 2.728 178.844 176.094 0.038 0.000 1.055 45 V CA 2.366 64.673 62.300 0.012 0.000 1.038 45 V CB -1.341 30.480 31.823 -0.004 0.000 0.651 45 V HN 0.626 nan 8.190 nan 0.000 0.450 46 A N -0.411 122.420 122.820 0.018 0.000 1.902 46 A HA -0.202 4.117 4.320 -0.000 0.000 0.217 46 A C 2.391 180.026 177.584 0.085 0.000 1.181 46 A CA 2.437 54.494 52.037 0.033 0.000 0.623 46 A CB -0.865 18.134 19.000 -0.002 0.000 0.818 46 A HN 0.517 nan 8.150 nan 0.000 0.443 47 T N 0.131 114.714 114.554 0.047 0.000 2.812 47 T HA 0.087 4.437 4.350 -0.000 0.000 0.264 47 T C 2.218 176.939 174.700 0.035 0.000 1.042 47 T CA 1.249 63.370 62.100 0.036 0.000 1.140 47 T CB -0.384 68.490 68.868 0.009 0.000 0.870 47 T HN 0.564 nan 8.240 nan 0.000 0.445 48 A N 0.558 123.401 122.820 0.038 0.000 1.972 48 A HA -0.099 4.221 4.320 -0.000 0.000 0.219 48 A C 2.026 179.632 177.584 0.037 0.000 1.169 48 A CA 1.422 53.473 52.037 0.022 0.000 0.635 48 A CB -0.883 18.130 19.000 0.022 0.000 0.810 48 A HN 0.610 nan 8.150 nan 0.000 0.446 49 Y N 0.477 120.755 120.300 -0.036 0.000 2.092 49 Y HA -0.033 4.516 4.550 -0.000 0.000 0.282 49 Y C 2.691 178.563 175.900 -0.048 0.000 1.126 49 Y CA 1.478 59.556 58.100 -0.037 0.000 1.111 49 Y CB -0.814 37.627 38.460 -0.031 0.000 0.987 49 Y HN 0.286 nan 8.280 nan 0.000 0.489 50 A N 0.990 123.823 122.820 0.021 0.000 1.903 50 A HA -0.270 4.050 4.320 -0.000 0.000 0.219 50 A C 2.431 179.906 177.584 -0.183 0.000 1.191 50 A CA 2.734 54.715 52.037 -0.095 0.000 0.638 50 A CB -1.739 17.277 19.000 0.026 0.000 0.823 50 A HN 0.720 nan 8.150 nan 0.000 0.451 51 A N -0.386 122.359 122.820 -0.126 0.000 1.858 51 A HA -0.190 4.130 4.320 -0.000 0.000 0.216 51 A C 2.179 179.657 177.584 -0.178 0.000 1.190 51 A CA 2.178 54.132 52.037 -0.139 0.000 0.617 51 A CB -0.518 18.430 19.000 -0.086 0.000 0.827 51 A HN 0.434 nan 8.150 nan 0.000 0.443 52 K N 0.369 120.667 120.400 -0.170 0.000 2.074 52 K HA -0.219 4.101 4.320 -0.000 0.000 0.209 52 K C 1.649 178.115 176.600 -0.222 0.000 1.048 52 K CA 2.076 58.260 56.287 -0.171 0.000 0.926 52 K CB -0.613 31.794 32.500 -0.154 0.000 0.713 52 K HN 0.560 nan 8.250 nan 0.000 0.444 53 N N 0.418 118.926 118.700 -0.319 0.000 2.080 53 N HA -0.129 4.611 4.740 -0.000 0.000 0.189 53 N C 2.025 177.365 175.510 -0.283 0.000 1.036 53 N CA 1.504 54.366 53.050 -0.313 0.000 0.846 53 N CB -0.344 37.892 38.487 -0.417 0.000 1.015 53 N HN 0.000 nan 8.380 nan 0.000 0.423 54 V N 1.551 121.261 119.914 -0.340 0.000 2.332 54 V HA -0.177 3.943 4.120 -0.000 0.000 0.248 54 V C 2.556 178.303 176.094 -0.579 0.000 1.055 54 V CA 1.232 63.212 62.300 -0.534 0.000 1.038 54 V CB -0.532 30.939 31.823 -0.586 0.000 0.651 54 V HN 0.056 nan 8.190 nan 0.000 0.450 55 V N -0.345 119.364 119.914 -0.343 0.000 2.295 55 V HA -0.281 3.839 4.120 -0.000 0.000 0.246 55 V C 2.574 178.602 176.094 -0.111 0.000 1.049 55 V CA 2.635 64.818 62.300 -0.195 0.000 1.024 55 V CB -0.988 30.763 31.823 -0.119 0.000 0.648 55 V HN 0.607 nan 8.190 nan 0.000 0.447 56 T N -0.279 114.201 114.554 -0.123 0.000 2.635 56 T HA -0.329 4.021 4.350 -0.000 0.000 0.267 56 T C 1.934 176.616 174.700 -0.030 0.000 1.040 56 T CA 2.198 64.254 62.100 -0.073 0.000 1.156 56 T CB -0.319 68.492 68.868 -0.094 0.000 0.863 56 T HN 0.581 nan 8.240 nan 0.000 0.430 57 Q N -0.132 119.636 119.800 -0.053 0.000 2.061 57 Q HA -0.049 4.291 4.340 -0.000 0.000 0.204 57 Q C 2.211 178.351 176.000 0.233 0.000 0.984 57 Q CA 1.604 57.438 55.803 0.053 0.000 0.846 57 Q CB -0.381 28.377 28.738 0.033 0.000 0.902 57 Q HN 0.576 nan 8.270 nan 0.000 0.421 58 F N 0.306 120.236 119.950 -0.034 0.000 2.075 58 F HA -0.237 4.290 4.527 -0.000 0.000 0.297 58 F C 2.280 178.063 175.800 -0.028 0.000 1.113 58 F CA 0.005 57.988 58.000 -0.029 0.000 1.218 58 F CB -0.136 38.847 39.000 -0.028 0.000 0.984 58 F HN 0.094 nan 8.300 nan 0.000 0.472 59 I N 0.614 121.285 120.570 0.168 0.000 2.113 59 I HA -0.362 3.808 4.170 -0.000 0.000 0.242 59 I C 2.772 178.920 176.117 0.051 0.000 1.064 59 I CA 2.084 63.430 61.300 0.077 0.000 1.320 59 I CB -1.628 36.393 38.000 0.035 0.000 1.028 59 I HN 0.167 nan 8.210 nan 0.000 0.406 60 S N 0.720 116.449 115.700 0.048 0.000 2.442 60 S HA -0.161 4.309 4.470 -0.000 0.000 0.236 60 S C 2.176 176.791 174.600 0.026 0.000 1.007 60 S CA 1.606 59.822 58.200 0.028 0.000 0.965 60 S CB -0.596 62.616 63.200 0.021 0.000 0.773 60 S HN 0.591 nan 8.310 nan 0.000 0.504 61 S N 0.990 116.715 115.700 0.042 0.000 2.469 61 S HA 0.082 4.552 4.470 -0.000 0.000 0.238 61 S C 1.631 176.225 174.600 -0.010 0.000 0.998 61 S CA 0.843 59.050 58.200 0.012 0.000 0.957 61 S CB -0.672 62.525 63.200 -0.006 0.000 0.764 61 S HN 0.627 nan 8.310 nan 0.000 0.514 62 L N 1.917 123.137 121.223 -0.004 0.000 2.567 62 L HA 0.200 4.540 4.340 -0.000 0.000 0.225 62 L C 1.380 178.240 176.870 -0.017 0.000 1.119 62 L CA 0.134 54.965 54.840 -0.015 0.000 0.871 62 L CB -0.189 41.863 42.059 -0.012 0.000 1.036 62 L HN 0.444 nan 8.230 nan 0.000 0.459 63 S N 0.042 115.735 115.700 -0.012 0.000 2.681 63 S HA 0.556 5.026 4.470 -0.000 0.000 0.270 63 S C 0.451 175.038 174.600 -0.022 0.000 1.209 63 S CA -0.564 57.626 58.200 -0.017 0.000 0.988 63 S CB 1.370 64.563 63.200 -0.012 0.000 1.006 63 S HN 0.110 nan 8.310 nan 0.000 0.558 64 A N 1.873 124.677 122.820 -0.026 0.000 2.567 64 A HA 0.422 4.742 4.320 -0.000 0.000 0.240 64 A C 0.869 178.437 177.584 -0.026 0.000 1.053 64 A CA 0.022 52.040 52.037 -0.031 0.000 0.755 64 A CB -0.982 17.997 19.000 -0.036 0.000 0.978 64 A HN 1.323 nan 8.150 nan 0.000 0.507 65 S N 2.245 117.928 115.700 -0.028 0.000 2.632 65 S HA 0.541 5.011 4.470 -0.000 0.000 0.271 65 S C 1.449 176.035 174.600 -0.023 0.000 1.260 65 S CA -0.246 57.940 58.200 -0.023 0.000 1.010 65 S CB 1.340 64.525 63.200 -0.025 0.000 0.965 65 S HN 1.776 nan 8.310 nan 0.000 0.534 66 A N 2.037 124.846 122.820 -0.018 0.000 1.944 66 A HA -0.314 4.006 4.320 -0.000 0.000 0.222 66 A C 1.956 179.529 177.584 -0.018 0.000 1.237 66 A CA 2.400 54.427 52.037 -0.015 0.000 0.668 66 A CB -1.422 17.571 19.000 -0.012 0.000 0.830 66 A HN 1.031 nan 8.150 nan 0.000 0.471 67 D N -0.433 119.954 120.400 -0.021 0.000 2.144 67 D HA -0.095 4.545 4.640 -0.000 0.000 0.200 67 D C 1.882 178.163 176.300 -0.031 0.000 0.978 67 D CA 1.633 55.619 54.000 -0.023 0.000 0.833 67 D CB -0.908 39.877 40.800 -0.024 0.000 0.961 67 D HN 0.299 nan 8.370 nan 0.000 0.470 68 V N 1.232 121.125 119.914 -0.036 0.000 2.307 68 V HA -0.179 3.941 4.120 -0.000 0.000 0.245 68 V C 2.847 178.913 176.094 -0.046 0.000 1.045 68 V CA 1.052 63.323 62.300 -0.048 0.000 1.024 68 V CB -0.558 31.235 31.823 -0.051 0.000 0.651 68 V HN 0.176 nan 8.190 nan 0.000 0.449 69 L N 0.307 121.510 121.223 -0.034 0.000 2.265 69 L HA -0.119 4.221 4.340 -0.000 0.000 0.215 69 L C 2.575 179.434 176.870 -0.018 0.000 1.117 69 L CA 1.183 56.008 54.840 -0.026 0.000 0.782 69 L CB -0.716 41.332 42.059 -0.018 0.000 0.914 69 L HN 0.369 nan 8.230 nan 0.000 0.441 70 A N -0.139 122.670 122.820 -0.018 0.000 2.121 70 A HA -0.042 4.278 4.320 -0.000 0.000 0.218 70 A C 1.861 179.439 177.584 -0.008 0.000 1.154 70 A CA 1.061 53.091 52.037 -0.011 0.000 0.679 70 A CB -0.320 18.672 19.000 -0.012 0.000 0.795 70 A HN 0.476 nan 8.150 nan 0.000 0.458 71 L N -1.356 119.854 121.223 -0.023 0.000 2.959 71 L HA 0.159 4.499 4.340 -0.000 0.000 0.259 71 L C 2.046 178.891 176.870 -0.041 0.000 1.185 71 L CA 0.470 55.294 54.840 -0.027 0.000 0.998 71 L CB 0.090 42.116 42.059 -0.056 0.000 1.337 71 L HN 0.344 nan 8.230 nan 0.000 0.555 72 S N 1.520 117.208 115.700 -0.019 0.000 2.365 72 S HA -0.129 4.341 4.470 -0.000 0.000 0.225 72 S C 0.887 175.561 174.600 0.124 0.000 1.039 72 S CA 1.334 59.530 58.200 -0.005 0.000 1.033 72 S CB 0.106 63.312 63.200 0.010 0.000 0.887 72 S HN 0.586 nan 8.310 nan 0.000 0.447 73 K N -0.572 119.933 120.400 0.174 0.000 2.480 73 K HA 0.650 4.970 4.320 -0.000 0.000 0.258 73 K C -1.277 175.443 176.600 0.200 0.000 0.990 73 K CA -0.977 55.495 56.287 0.310 0.000 0.857 73 K CB 1.586 34.175 32.500 0.148 0.000 1.384 73 K HN 0.273 nan 8.250 nan 0.000 0.446 74 I N 1.100 121.743 120.570 0.121 0.000 2.545 74 I HA 0.221 4.391 4.170 -0.000 0.000 0.292 74 I C -1.283 174.726 176.117 -0.180 0.000 1.040 74 I CA -0.681 60.609 61.300 -0.017 0.000 1.068 74 I CB 2.090 40.101 38.000 0.019 0.000 1.251 74 I HN 0.876 nan 8.210 nan 0.000 0.424 75 E N 7.997 128.090 120.200 -0.178 0.000 2.145 75 E HA 0.557 4.907 4.350 -0.000 0.000 0.270 75 E C -1.462 174.955 176.600 -0.305 0.000 0.906 75 E CA -0.709 55.552 56.400 -0.231 0.000 0.761 75 E CB 1.964 31.568 29.700 -0.159 0.000 1.116 75 E HN 0.506 nan 8.360 nan 0.000 0.408 76 I N 2.631 122.957 120.570 -0.406 0.000 2.493 76 I HA 0.284 4.454 4.170 -0.000 0.000 0.298 76 I C 0.019 175.914 176.117 -0.370 0.000 0.998 76 I CA -1.143 59.856 61.300 -0.502 0.000 1.137 76 I CB 1.871 39.438 38.000 -0.723 0.000 1.310 76 I HN 0.514 nan 8.210 nan 0.000 0.445 77 K N 5.708 125.943 120.400 -0.275 0.000 2.263 77 K HA 0.347 4.667 4.320 -0.000 0.000 0.282 77 K C 0.733 177.217 176.600 -0.194 0.000 1.089 77 K CA -0.382 55.796 56.287 -0.181 0.000 0.907 77 K CB 0.726 33.176 32.500 -0.082 0.000 1.148 77 K HN 0.650 nan 8.250 nan 0.000 0.470 78 L N 2.107 123.158 121.223 -0.286 0.000 2.079 78 L HA -0.158 4.182 4.340 -0.000 0.000 0.210 78 L C 1.296 178.209 176.870 0.071 0.000 1.081 78 L CA 1.077 55.683 54.840 -0.392 0.000 0.752 78 L CB -0.441 41.373 42.059 -0.409 0.000 0.896 78 L HN 0.587 nan 8.230 nan 0.000 0.433 79 S N -1.232 114.515 115.700 0.077 0.000 4.183 79 S HA 0.188 4.658 4.470 -0.000 0.000 0.195 79 S C 0.071 174.735 174.600 0.106 0.000 1.421 79 S CA -0.162 58.114 58.200 0.126 0.000 0.920 79 S CB 0.424 63.679 63.200 0.092 0.000 1.525 79 S HN 0.427 nan 8.310 nan 0.000 0.447 80 D N 0.223 120.710 120.400 0.145 0.000 3.042 80 D HA 0.078 4.718 4.640 -0.000 0.000 0.512 80 D C -0.686 175.727 176.300 0.189 0.000 0.886 80 D CA -0.206 53.876 54.000 0.137 0.000 1.043 80 D CB -0.070 40.789 40.800 0.099 0.000 1.677 80 D HN 0.573 nan 8.370 nan 0.000 0.301 81 I N 3.608 124.340 120.570 0.269 0.000 2.306 81 I HA 0.340 4.510 4.170 -0.000 0.000 0.288 81 I C -2.059 174.317 176.117 0.432 0.000 1.036 81 I CA -1.770 59.747 61.300 0.362 0.000 1.221 81 I CB 1.137 39.443 38.000 0.510 0.000 1.385 81 I HN -0.098 nan 8.210 nan 0.000 0.472 82 P HA 0.047 nan 4.420 nan 0.000 0.269 82 P C -0.381 177.061 177.300 0.237 0.000 1.215 82 P CA -0.147 63.105 63.100 0.255 0.000 0.780 82 P CB 0.692 32.471 31.700 0.131 0.000 0.898 83 E N 0.292 120.477 120.200 -0.025 0.000 2.415 83 E HA 0.171 4.521 4.350 -0.000 0.000 0.262 83 E C 1.404 177.914 176.600 -0.151 0.000 1.038 83 E CA 0.765 56.942 56.400 -0.371 0.000 0.921 83 E CB -0.250 29.168 29.700 -0.469 0.000 0.950 83 E HN 0.773 nan 8.360 nan 0.000 0.438 84 G N 2.837 111.545 108.800 -0.153 0.000 2.530 84 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.247 84 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.247 84 G C 0.178 175.062 174.900 -0.025 0.000 1.067 84 G CA 0.412 45.463 45.100 -0.081 0.000 0.650 84 G HN 0.382 nan 8.290 nan 0.000 0.531 85 K N 1.504 121.912 120.400 0.014 0.000 2.349 85 K HA 0.264 4.584 4.320 -0.000 0.000 0.289 85 K C 0.024 176.673 176.600 0.083 0.000 1.064 85 K CA -0.449 55.860 56.287 0.037 0.000 0.947 85 K CB 0.778 33.309 32.500 0.051 0.000 1.007 85 K HN 0.441 nan 8.250 nan 0.000 0.478 86 N N 1.961 120.680 118.700 0.032 0.000 2.458 86 N HA 0.119 4.859 4.740 -0.000 0.000 0.270 86 N C -1.187 174.348 175.510 0.041 0.000 1.102 86 N CA -0.303 52.776 53.050 0.047 0.000 0.967 86 N CB 0.710 39.160 38.487 -0.062 0.000 1.078 86 N HN 0.115 nan 8.380 nan 0.000 0.471 87 V N 2.201 122.169 119.914 0.090 0.000 2.448 87 V HA 0.750 4.870 4.120 -0.000 0.000 0.295 87 V C -0.055 175.982 176.094 -0.094 0.000 1.025 87 V CA -1.014 61.248 62.300 -0.063 0.000 0.859 87 V CB 1.050 32.821 31.823 -0.088 0.000 0.988 87 V HN 0.831 nan 8.190 nan 0.000 0.431 88 A N 4.984 127.702 122.820 -0.170 0.000 2.318 88 A HA 0.951 5.271 4.320 -0.000 0.000 0.324 88 A C -1.051 176.342 177.584 -0.319 0.000 1.170 88 A CA -0.297 51.769 52.037 0.049 0.000 0.810 88 A CB 0.653 19.898 19.000 0.408 0.000 1.198 88 A HN 0.600 nan 8.150 nan 0.000 0.484 89 F N 0.374 120.396 119.950 0.121 0.000 2.613 89 F HA 0.583 5.109 4.527 -0.000 0.000 0.342 89 F C 0.509 176.350 175.800 0.068 0.000 1.066 89 F CA -0.850 57.196 58.000 0.077 0.000 1.002 89 F CB 1.739 40.771 39.000 0.053 0.000 1.319 89 F HN 0.484 nan 8.300 nan 0.000 0.495 90 K N 1.069 121.635 120.400 0.276 0.000 2.281 90 K HA 0.265 4.585 4.320 -0.000 0.000 0.272 90 K C -1.961 174.782 176.600 0.239 0.000 1.048 90 K CA -0.343 56.051 56.287 0.179 0.000 0.898 90 K CB 0.689 33.251 32.500 0.104 0.000 1.128 90 K HN 0.663 nan 8.250 nan 0.000 0.460 91 W N 5.347 126.644 121.300 -0.006 0.000 2.683 91 W HA 0.319 4.979 4.660 -0.000 0.000 0.329 91 W C -0.510 175.978 176.519 -0.051 0.000 1.037 91 W CA -0.693 56.633 57.345 -0.032 0.000 1.232 91 W CB 0.922 30.357 29.460 -0.042 0.000 1.390 91 W HN 0.725 nan 8.180 nan 0.000 0.465 92 R N 4.702 124.848 120.500 -0.589 0.000 3.251 92 R HA -0.216 4.124 4.340 -0.000 0.000 0.249 92 R C 1.197 177.303 176.300 -0.324 0.000 0.949 92 R CA 1.238 56.973 56.100 -0.608 0.000 0.645 92 R CB -1.680 27.986 30.300 -1.057 0.000 1.065 92 R HN 1.379 nan 8.270 nan 0.000 0.452 93 G N -0.621 108.069 108.800 -0.183 0.000 2.270 93 G HA2 -0.410 3.550 3.960 -0.000 0.000 0.268 93 G HA3 -0.410 3.550 3.960 -0.000 0.000 0.268 93 G C 0.165 175.008 174.900 -0.094 0.000 0.982 93 G CA 1.321 46.351 45.100 -0.117 0.000 0.628 93 G HN 0.453 nan 8.290 nan 0.000 0.544 94 K N 0.730 121.069 120.400 -0.102 0.000 2.203 94 K HA 0.530 4.850 4.320 -0.000 0.000 0.251 94 K C -2.772 173.805 176.600 -0.039 0.000 0.944 94 K CA -2.309 53.931 56.287 -0.080 0.000 0.829 94 K CB 1.988 34.430 32.500 -0.096 0.000 1.125 94 K HN -0.079 nan 8.250 nan 0.000 0.430 95 P HA -0.007 nan 4.420 nan 0.000 0.268 95 P C -1.256 175.911 177.300 -0.223 0.000 1.204 95 P CA -0.263 62.732 63.100 -0.176 0.000 0.768 95 P CB 0.433 31.935 31.700 -0.329 0.000 0.842 96 L N 5.153 126.334 121.223 -0.070 0.000 2.319 96 L HA 0.516 4.856 4.340 -0.000 0.000 0.281 96 L C -1.398 175.559 176.870 0.145 0.000 1.005 96 L CA -0.437 54.410 54.840 0.011 0.000 0.828 96 L CB 0.117 42.260 42.059 0.140 0.000 1.227 96 L HN 0.093 nan 8.230 nan 0.000 0.415 97 F N 5.170 125.169 119.950 0.082 0.000 2.411 97 F HA 0.523 5.050 4.527 -0.000 0.000 0.350 97 F C 0.158 176.061 175.800 0.172 0.000 1.114 97 F CA -0.840 57.226 58.000 0.110 0.000 1.135 97 F CB 1.549 40.536 39.000 -0.021 0.000 1.120 97 F HN 0.101 nan 8.300 nan 0.000 0.495 98 V N 4.949 125.145 119.914 0.469 0.000 2.385 98 V HA 0.369 4.489 4.120 -0.000 0.000 0.277 98 V C -0.153 176.189 176.094 0.414 0.000 1.012 98 V CA -0.881 61.644 62.300 0.374 0.000 0.832 98 V CB 1.250 33.266 31.823 0.321 0.000 1.028 98 V HN 0.686 nan 8.190 nan 0.000 0.436 99 R N 2.617 123.370 120.500 0.422 0.000 2.407 99 R HA 0.466 4.806 4.340 -0.000 0.000 0.303 99 R C -0.482 176.118 176.300 0.500 0.000 0.981 99 R CA -0.607 55.723 56.100 0.382 0.000 0.905 99 R CB 1.048 31.496 30.300 0.247 0.000 1.099 99 R HN 0.841 nan 8.270 nan 0.000 0.459 100 H N 4.482 123.718 119.070 0.277 0.000 2.705 100 H HA 0.195 4.751 4.556 -0.000 0.000 0.291 100 H C -0.426 174.813 175.328 -0.147 0.000 1.085 100 H CA -0.654 55.339 56.048 -0.092 0.000 1.357 100 H CB 0.550 30.221 29.762 -0.151 0.000 1.419 100 H HN 0.400 nan 8.280 nan 0.000 0.462 101 R N 3.915 124.382 120.500 -0.056 0.000 2.288 101 R HA -0.007 4.333 4.340 -0.000 0.000 0.330 101 R C 1.282 177.410 176.300 -0.286 0.000 1.069 101 R CA 0.162 56.187 56.100 -0.126 0.000 0.941 101 R CB 0.831 31.098 30.300 -0.055 0.000 0.998 101 R HN 0.799 nan 8.270 nan 0.000 0.452 102 T N 1.632 116.027 114.554 -0.264 0.000 2.411 102 T HA -0.265 4.085 4.350 -0.000 0.000 0.240 102 T C 1.092 175.667 174.700 -0.209 0.000 1.311 102 T CA 1.237 63.171 62.100 -0.276 0.000 1.306 102 T CB -0.030 68.731 68.868 -0.179 0.000 0.872 102 T HN 0.621 nan 8.240 nan 0.000 0.390 103 Q N -0.274 119.443 119.800 -0.139 0.000 2.353 103 Q HA 0.502 4.842 4.340 -0.000 0.000 0.226 103 Q C 1.281 177.235 176.000 -0.076 0.000 0.741 103 Q CA 0.322 56.062 55.803 -0.104 0.000 0.934 103 Q CB 0.530 29.214 28.738 -0.091 0.000 1.292 103 Q HN 0.567 nan 8.270 nan 0.000 0.481 104 A N 0.858 123.635 122.820 -0.072 0.000 3.163 104 A HA 0.252 4.572 4.320 -0.000 0.000 0.283 104 A C 0.423 177.979 177.584 -0.046 0.000 1.412 104 A CA 0.071 52.076 52.037 -0.054 0.000 1.053 104 A CB -0.117 18.851 19.000 -0.052 0.000 1.082 104 A HN 0.252 nan 8.150 nan 0.000 0.639 105 E N -0.911 119.263 120.200 -0.044 0.000 2.502 105 E HA 0.199 4.549 4.350 -0.000 0.000 0.206 105 E C 0.881 177.477 176.600 -0.008 0.000 0.821 105 E CA 0.085 56.470 56.400 -0.025 0.000 1.354 105 E CB 0.299 29.980 29.700 -0.032 0.000 1.336 105 E HN 0.635 nan 8.360 nan 0.000 0.675 106 I N 1.821 122.379 120.570 -0.020 0.000 3.564 106 I HA 0.005 4.175 4.170 -0.000 0.000 0.294 106 I C 1.150 177.260 176.117 -0.012 0.000 1.289 106 I CA 0.383 61.677 61.300 -0.011 0.000 1.325 106 I CB -0.033 37.953 38.000 -0.022 0.000 1.039 106 I HN 0.088 nan 8.210 nan 0.000 0.474 107 N N -0.031 118.660 118.700 -0.015 0.000 2.677 107 N HA -0.036 4.703 4.740 -0.000 0.000 0.242 107 N C 1.649 177.154 175.510 -0.008 0.000 1.044 107 N CA 0.238 53.279 53.050 -0.015 0.000 0.934 107 N CB -0.021 38.452 38.487 -0.023 0.000 1.595 107 N HN 0.236 nan 8.380 nan 0.000 0.459 108 Q N 0.664 120.457 119.800 -0.011 0.000 2.167 108 Q HA -0.010 4.330 4.340 -0.000 0.000 0.202 108 Q C -0.031 175.979 176.000 0.017 0.000 0.970 108 Q CA 1.217 57.016 55.803 -0.006 0.000 0.855 108 Q CB 0.392 29.119 28.738 -0.019 0.000 0.911 108 Q HN 0.104 nan 8.270 nan 0.000 0.438 109 E N -1.560 118.657 120.200 0.028 0.000 3.157 109 E HA 0.272 4.622 4.350 -0.000 0.000 0.203 109 E C -0.867 175.765 176.600 0.053 0.000 0.982 109 E CA 0.082 56.519 56.400 0.061 0.000 1.217 109 E CB 1.641 31.389 29.700 0.080 0.000 1.123 109 E HN 0.289 nan 8.360 nan 0.000 0.457 110 A N 0.048 122.886 122.820 0.030 0.000 2.665 110 A HA 0.245 4.565 4.320 -0.000 0.000 0.268 110 A C 0.841 178.426 177.584 0.003 0.000 1.044 110 A CA -0.203 51.844 52.037 0.017 0.000 0.993 110 A CB 0.489 19.495 19.000 0.011 0.000 1.229 110 A HN 0.029 nan 8.150 nan 0.000 0.576 111 E N -0.066 120.140 120.200 0.010 0.000 2.606 111 E HA 0.142 4.492 4.350 -0.000 0.000 0.224 111 E C 0.260 176.868 176.600 0.013 0.000 0.930 111 E CA 0.195 56.597 56.400 0.003 0.000 1.125 111 E CB 1.287 30.987 29.700 -0.000 0.000 1.123 111 E HN 0.522 nan 8.360 nan 0.000 0.522 112 V N 0.694 120.626 119.914 0.030 0.000 2.752 112 V HA -0.034 4.086 4.120 -0.000 0.000 0.306 112 V C 0.302 176.416 176.094 0.032 0.000 1.099 112 V CA 0.352 62.681 62.300 0.048 0.000 1.240 112 V CB 0.734 32.608 31.823 0.086 0.000 0.887 112 V HN 0.063 nan 8.190 nan 0.000 0.499 113 D N 3.623 124.044 120.400 0.035 0.000 2.736 113 D HA 0.260 4.900 4.640 -0.000 0.000 0.293 113 D C -0.427 175.891 176.300 0.031 0.000 1.241 113 D CA -0.301 53.714 54.000 0.025 0.000 0.965 113 D CB 1.039 41.849 40.800 0.018 0.000 0.992 113 D HN 0.546 nan 8.370 nan 0.000 0.510 114 V N 2.887 122.819 119.914 0.031 0.000 2.267 114 V HA 0.030 4.150 4.120 -0.000 0.000 0.254 114 V C 1.724 177.828 176.094 0.016 0.000 1.144 114 V CA -0.320 61.997 62.300 0.028 0.000 0.992 114 V CB 0.550 32.386 31.823 0.022 0.000 1.199 114 V HN 0.313 nan 8.190 nan 0.000 0.493 115 S N 3.621 119.330 115.700 0.016 0.000 2.414 115 S HA -0.231 4.239 4.470 -0.000 0.000 0.238 115 S C 0.933 175.538 174.600 0.009 0.000 1.055 115 S CA 1.702 59.910 58.200 0.012 0.000 1.174 115 S CB -0.196 63.011 63.200 0.011 0.000 1.087 115 S HN 0.718 nan 8.310 nan 0.000 0.428 116 K N 1.499 121.902 120.400 0.004 0.000 2.257 116 K HA 0.471 4.790 4.320 -0.000 0.000 0.270 116 K C -0.920 175.674 176.600 -0.010 0.000 1.098 116 K CA -0.092 56.194 56.287 -0.002 0.000 0.943 116 K CB 0.657 33.154 32.500 -0.005 0.000 1.316 116 K HN 0.053 nan 8.250 nan 0.000 0.447 117 L N 1.829 123.046 121.223 -0.011 0.000 2.418 117 L HA 0.307 4.647 4.340 -0.000 0.000 0.265 117 L C 1.396 178.243 176.870 -0.039 0.000 1.143 117 L CA 0.197 55.024 54.840 -0.022 0.000 0.809 117 L CB 0.956 43.010 42.059 -0.009 0.000 1.124 117 L HN 0.602 nan 8.230 nan 0.000 0.456 118 R N 0.818 121.283 120.500 -0.057 0.000 2.299 118 R HA 0.075 4.415 4.340 -0.000 0.000 0.197 118 R C -0.572 175.663 176.300 -0.109 0.000 0.971 118 R CA 0.441 56.492 56.100 -0.081 0.000 1.030 118 R CB 0.167 30.413 30.300 -0.090 0.000 0.932 118 R HN 0.671 nan 8.270 nan 0.000 0.477 119 D N -0.226 120.128 120.400 -0.076 0.000 2.966 119 D HA 0.116 4.756 4.640 -0.000 0.000 0.222 119 D C -2.679 173.612 176.300 -0.014 0.000 1.292 119 D CA -1.814 52.139 54.000 -0.078 0.000 0.907 119 D CB 2.209 42.982 40.800 -0.045 0.000 1.621 119 D HN -0.075 nan 8.370 nan 0.000 0.557 120 P HA -0.004 nan 4.420 nan 0.000 0.240 120 P C -0.410 176.938 177.300 0.080 0.000 1.594 120 P CA 0.064 63.186 63.100 0.038 0.000 1.184 120 P CB -0.259 31.459 31.700 0.031 0.000 1.915 121 Q N 2.435 122.284 119.800 0.082 0.000 2.390 121 Q HA 0.179 4.519 4.340 -0.000 0.000 0.249 121 Q C -0.945 175.131 176.000 0.127 0.000 0.996 121 Q CA -0.248 55.619 55.803 0.107 0.000 0.899 121 Q CB 0.121 28.912 28.738 0.088 0.000 1.216 121 Q HN 0.347 nan 8.270 nan 0.000 0.465 122 H N 3.880 122.984 119.070 0.056 0.000 2.800 122 H HA 0.177 4.733 4.556 -0.000 0.000 0.322 122 H C -0.399 174.967 175.328 0.063 0.000 0.979 122 H CA -0.435 55.644 56.048 0.052 0.000 1.277 122 H CB 1.253 31.040 29.762 0.042 0.000 1.484 122 H HN 0.738 nan 8.280 nan 0.000 0.512 123 D N 3.813 124.281 120.400 0.113 0.000 2.228 123 D HA -0.141 4.499 4.640 -0.000 0.000 0.203 123 D C 2.051 178.466 176.300 0.192 0.000 0.988 123 D CA 0.859 54.940 54.000 0.135 0.000 0.864 123 D CB 0.391 41.234 40.800 0.071 0.000 0.928 123 D HN 0.600 nan 8.370 nan 0.000 0.469 124 L N 0.113 121.535 121.223 0.331 0.000 2.395 124 L HA -0.061 4.279 4.340 -0.000 0.000 0.218 124 L C 1.600 178.565 176.870 0.158 0.000 1.130 124 L CA 0.456 55.447 54.840 0.252 0.000 0.826 124 L CB -0.093 42.149 42.059 0.304 0.000 0.941 124 L HN -0.106 nan 8.230 nan 0.000 0.451 125 D N 0.931 121.437 120.400 0.178 0.000 2.085 125 D HA -0.017 4.623 4.640 -0.000 0.000 0.199 125 D C 0.744 177.107 176.300 0.104 0.000 0.981 125 D CA 1.263 55.314 54.000 0.084 0.000 0.834 125 D CB 0.219 41.075 40.800 0.092 0.000 0.992 125 D HN 0.144 nan 8.370 nan 0.000 0.457 126 R N -0.354 120.229 120.500 0.139 0.000 2.850 126 R HA 0.451 4.791 4.340 -0.000 0.000 0.266 126 R C -1.057 175.364 176.300 0.201 0.000 1.782 126 R CA -0.148 56.045 56.100 0.155 0.000 1.310 126 R CB 1.856 32.235 30.300 0.131 0.000 1.337 126 R HN -0.098 nan 8.270 nan 0.000 0.546 127 V N 0.577 120.615 119.914 0.206 0.000 4.318 127 V HA 0.480 4.600 4.120 -0.000 0.000 0.317 127 V C -0.642 175.530 176.094 0.129 0.000 1.676 127 V CA -0.671 61.751 62.300 0.203 0.000 0.863 127 V CB 1.776 33.692 31.823 0.155 0.000 1.083 127 V HN 0.476 nan 8.190 nan 0.000 0.468 128 K N -0.600 119.836 120.400 0.061 0.000 2.914 128 K HA 0.256 4.576 4.320 -0.000 0.000 0.306 128 K C -0.751 175.823 176.600 -0.044 0.000 2.946 128 K CA -0.248 56.037 56.287 -0.005 0.000 1.551 128 K CB -0.411 32.070 32.500 -0.031 0.000 3.258 128 K HN 0.334 nan 8.250 nan 0.000 0.397 129 K N 2.415 122.761 120.400 -0.089 0.000 2.542 129 K HA 0.028 4.348 4.320 -0.000 0.000 0.276 129 K C -1.851 174.775 176.600 0.043 0.000 0.963 129 K CA 0.014 56.273 56.287 -0.046 0.000 0.975 129 K CB 0.230 32.806 32.500 0.128 0.000 0.901 129 K HN 0.352 nan 8.250 nan 0.000 0.506 130 P HA -0.090 nan 4.420 nan 0.000 0.209 130 P C 0.683 177.966 177.300 -0.029 0.000 1.196 130 P CA 1.027 64.118 63.100 -0.014 0.000 0.906 130 P CB 0.035 31.706 31.700 -0.048 0.000 0.754 131 E N -0.278 119.838 120.200 -0.140 0.000 2.512 131 E HA -0.088 4.262 4.350 -0.000 0.000 0.195 131 E C -0.432 176.015 176.600 -0.255 0.000 1.083 131 E CA 0.003 56.270 56.400 -0.222 0.000 0.873 131 E CB -0.914 28.599 29.700 -0.312 0.000 0.897 131 E HN 0.433 nan 8.360 nan 0.000 0.514 132 W N 0.476 121.841 121.300 0.108 0.000 2.471 132 W HA 0.469 5.129 4.660 -0.000 0.000 0.318 132 W C -0.889 175.693 176.519 0.104 0.000 1.034 132 W CA -1.150 56.258 57.345 0.105 0.000 1.224 132 W CB 1.911 31.422 29.460 0.086 0.000 1.335 132 W HN -0.227 nan 8.180 nan 0.000 0.452 133 V N 6.746 126.937 119.914 0.461 0.000 2.531 133 V HA 0.596 4.716 4.120 -0.000 0.000 0.301 133 V C -0.887 175.392 176.094 0.308 0.000 1.034 133 V CA -0.816 61.678 62.300 0.323 0.000 0.865 133 V CB 1.326 33.324 31.823 0.291 0.000 0.995 133 V HN 0.474 nan 8.190 nan 0.000 0.424 134 I N 7.930 128.644 120.570 0.240 0.000 2.439 134 I HA 0.460 4.630 4.170 -0.000 0.000 0.283 134 I C -0.696 175.539 176.117 0.195 0.000 1.023 134 I CA -0.289 61.130 61.300 0.200 0.000 1.100 134 I CB 1.610 39.676 38.000 0.110 0.000 1.238 134 I HN 0.425 nan 8.210 nan 0.000 0.445 135 L N 5.938 127.270 121.223 0.182 0.000 2.286 135 L HA 0.613 4.953 4.340 -0.000 0.000 0.265 135 L C -0.477 176.396 176.870 0.005 0.000 1.012 135 L CA -1.208 53.693 54.840 0.101 0.000 0.818 135 L CB 2.354 44.459 42.059 0.078 0.000 1.337 135 L HN 0.133 nan 8.230 nan 0.000 0.438 136 V N 0.889 120.770 119.914 -0.055 0.000 2.334 136 V HA 0.198 4.318 4.120 -0.000 0.000 0.267 136 V C 0.975 176.901 176.094 -0.280 0.000 1.040 136 V CA -0.439 61.799 62.300 -0.103 0.000 0.866 136 V CB 0.887 32.703 31.823 -0.011 0.000 1.019 136 V HN 0.919 nan 8.190 nan 0.000 0.468 137 G N 4.610 113.053 108.800 -0.595 0.000 2.899 137 G HA2 0.232 4.192 3.960 -0.000 0.000 0.258 137 G HA3 0.232 4.192 3.960 -0.000 0.000 0.258 137 G C -0.035 174.603 174.900 -0.437 0.000 0.765 137 G CA 0.223 44.778 45.100 -0.908 0.000 2.018 137 G HN 0.530 nan 8.290 nan 0.000 0.587 138 V N 0.556 120.301 119.914 -0.281 0.000 2.488 138 V HA 0.159 4.279 4.120 -0.000 0.000 0.293 138 V C 0.312 176.328 176.094 -0.131 0.000 1.027 138 V CA -1.450 60.748 62.300 -0.170 0.000 0.862 138 V CB 1.335 33.086 31.823 -0.121 0.000 1.008 138 V HN 0.365 nan 8.190 nan 0.000 0.428 139 C N 4.616 123.866 119.300 -0.084 0.000 2.634 139 C HA 0.177 4.636 4.460 -0.000 0.000 0.418 139 C C 2.069 177.118 174.990 0.100 0.000 1.373 139 C CA 0.796 59.836 59.018 0.037 0.000 1.756 139 C CB 0.345 28.166 27.740 0.136 0.000 2.589 139 C HN 1.064 nan 8.230 nan 0.000 0.602 140 T N 1.649 116.310 114.554 0.178 0.000 3.252 140 T HA -0.002 4.348 4.350 -0.000 0.000 0.250 140 T C 1.229 176.041 174.700 0.187 0.000 1.123 140 T CA 0.976 63.160 62.100 0.139 0.000 1.006 140 T CB -0.522 68.442 68.868 0.161 0.000 0.992 140 T HN 0.941 nan 8.240 nan 0.000 0.547 141 H N 0.925 120.047 119.070 0.087 0.000 2.273 141 H HA 0.339 4.894 4.556 -0.000 0.000 0.317 141 H C 0.648 175.985 175.328 0.015 0.000 1.062 141 H CA 0.403 56.479 56.048 0.046 0.000 1.419 141 H CB 0.201 29.994 29.762 0.053 0.000 1.442 141 H HN 0.284 nan 8.280 nan 0.000 0.542 142 L N 0.908 122.068 121.223 -0.105 0.000 3.193 142 L HA 0.261 4.601 4.340 -0.000 0.000 0.305 142 L C 0.570 177.414 176.870 -0.043 0.000 1.299 142 L CA 0.240 54.980 54.840 -0.166 0.000 0.904 142 L CB 1.509 43.405 42.059 -0.272 0.000 1.331 142 L HN 0.722 nan 8.230 nan 0.000 0.588 143 G N 0.036 108.826 108.800 -0.016 0.000 2.283 143 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.280 143 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.280 143 G C 0.288 175.174 174.900 -0.024 0.000 1.029 143 G CA 0.320 45.405 45.100 -0.026 0.000 0.840 143 G HN 0.463 nan 8.290 nan 0.000 0.505 144 c N -1.065 117.538 118.600 0.004 0.000 2.362 144 c HA 0.636 5.206 4.570 -0.000 0.000 0.363 144 c C 1.045 175.115 174.090 -0.034 0.000 1.220 144 c CA -0.594 55.730 56.329 -0.009 0.000 2.379 144 c CB 1.571 44.088 42.510 0.011 0.000 2.351 144 c HN 0.430 nan 8.230 nan 0.000 0.582 145 V N 3.911 123.802 119.914 -0.037 0.000 2.318 145 V HA 0.253 4.373 4.120 -0.000 0.000 0.271 145 V C -2.111 174.005 176.094 0.036 0.000 1.030 145 V CA -1.116 61.158 62.300 -0.043 0.000 0.844 145 V CB 0.770 32.564 31.823 -0.047 0.000 1.015 145 V HN 0.776 nan 8.190 nan 0.000 0.460 146 P HA 0.226 nan 4.420 nan 0.000 0.267 146 P C -0.444 177.056 177.300 0.333 0.000 1.200 146 P CA 0.146 63.333 63.100 0.145 0.000 0.772 146 P CB 0.604 32.322 31.700 0.030 0.000 0.855 147 I N 1.271 122.020 120.570 0.298 0.000 2.412 147 I HA 0.347 4.517 4.170 -0.000 0.000 0.296 147 I C 1.080 177.349 176.117 0.252 0.000 0.987 147 I CA -0.603 60.865 61.300 0.279 0.000 1.180 147 I CB 1.904 40.037 38.000 0.222 0.000 1.340 147 I HN 0.323 nan 8.210 nan 0.000 0.455 148 A N 4.195 127.074 122.820 0.099 0.000 2.218 148 A HA 0.027 4.346 4.320 -0.000 0.000 0.209 148 A C 1.542 179.076 177.584 -0.084 0.000 1.168 148 A CA 0.509 52.476 52.037 -0.116 0.000 0.804 148 A CB -0.702 18.138 19.000 -0.266 0.000 0.834 148 A HN 0.880 nan 8.150 nan 0.000 0.482 149 N N 0.377 119.084 118.700 0.013 0.000 2.188 149 N HA -0.128 4.612 4.740 -0.000 0.000 0.184 149 N C 1.769 177.290 175.510 0.019 0.000 1.018 149 N CA 1.429 54.487 53.050 0.014 0.000 0.858 149 N CB 0.017 38.532 38.487 0.046 0.000 0.989 149 N HN 0.632 nan 8.380 nan 0.000 0.426 150 S N -0.359 115.386 115.700 0.074 0.000 3.641 150 S HA 0.505 4.975 4.470 -0.000 0.000 0.180 150 S C 0.687 175.340 174.600 0.088 0.000 0.854 150 S CA 0.114 58.356 58.200 0.070 0.000 1.343 150 S CB -0.044 63.216 63.200 0.100 0.000 0.685 150 S HN 0.318 nan 8.310 nan 0.000 0.724 151 G N 1.743 110.673 108.800 0.217 0.000 3.421 151 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.656 151 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.656 151 G C -0.106 174.891 174.900 0.162 0.000 1.007 151 G CA 0.188 45.466 45.100 0.296 0.000 0.811 151 G HN 0.728 nan 8.290 nan 0.000 0.433 152 D N 1.357 121.830 120.400 0.122 0.000 2.154 152 D HA -0.177 4.463 4.640 -0.000 0.000 0.190 152 D C 1.670 177.948 176.300 -0.036 0.000 1.003 152 D CA 1.734 55.661 54.000 -0.123 0.000 0.849 152 D CB -0.137 40.371 40.800 -0.487 0.000 0.942 152 D HN 0.421 nan 8.370 nan 0.000 0.446 153 F N -0.398 119.522 119.950 -0.051 0.000 2.949 153 F HA 0.371 4.898 4.527 -0.000 0.000 0.291 153 F C 1.989 177.778 175.800 -0.019 0.000 1.214 153 F CA 0.168 58.156 58.000 -0.021 0.000 1.381 153 F CB 0.269 39.284 39.000 0.024 0.000 1.066 153 F HN 0.142 nan 8.300 nan 0.000 0.520 154 G N -0.003 108.841 108.800 0.073 0.000 2.284 154 G HA2 -0.387 3.573 3.960 -0.000 0.000 0.268 154 G HA3 -0.387 3.573 3.960 -0.000 0.000 0.268 154 G C 1.422 176.286 174.900 -0.060 0.000 0.980 154 G CA 0.547 45.645 45.100 -0.004 0.000 0.631 154 G HN 0.704 nan 8.290 nan 0.000 0.548 155 G N -0.479 108.318 108.800 -0.004 0.000 2.586 155 G HA2 0.425 4.385 3.960 -0.000 0.000 0.199 155 G HA3 0.425 4.385 3.960 -0.000 0.000 0.199 155 G C 0.246 174.875 174.900 -0.450 0.000 1.614 155 G CA 0.748 45.708 45.100 -0.234 0.000 0.921 155 G HN 0.590 nan 8.290 nan 0.000 0.428 156 Y N -2.342 118.096 120.300 0.230 0.000 2.545 156 Y HA 0.603 5.153 4.550 -0.000 0.000 0.348 156 Y C -1.296 174.860 175.900 0.425 0.000 1.002 156 Y CA -1.219 57.018 58.100 0.228 0.000 1.039 156 Y CB 2.035 40.568 38.460 0.121 0.000 1.271 156 Y HN 0.393 nan 8.280 nan 0.000 0.467 157 Y N 1.401 121.937 120.300 0.393 0.000 2.346 157 Y HA 0.500 5.050 4.550 -0.000 0.000 0.332 157 Y C -1.132 174.924 175.900 0.261 0.000 0.985 157 Y CA -1.880 56.432 58.100 0.353 0.000 1.112 157 Y CB 1.269 39.917 38.460 0.314 0.000 1.170 157 Y HN 0.881 nan 8.280 nan 0.000 0.447 158 C N 10.462 129.534 119.300 -0.380 0.000 2.289 158 C HA 0.375 4.835 4.460 -0.000 0.000 0.340 158 C C -1.283 173.205 174.990 -0.837 0.000 1.152 158 C CA -1.932 56.856 59.018 -0.382 0.000 1.650 158 C CB -0.419 27.293 27.740 -0.046 0.000 2.203 158 C HN 0.758 nan 8.230 nan 0.000 0.511 159 P HA 0.025 nan 4.420 nan 0.000 0.259 159 P C 0.986 178.151 177.300 -0.224 0.000 1.307 159 P CA 0.648 63.498 63.100 -0.416 0.000 0.768 159 P CB -0.253 31.399 31.700 -0.080 0.000 1.199 160 c N -1.368 117.074 118.600 -0.263 0.000 2.611 160 c HA 0.108 4.678 4.570 -0.000 0.000 0.283 160 c C 1.684 175.439 174.090 -0.558 0.000 1.340 160 c CA 0.812 56.925 56.329 -0.360 0.000 1.716 160 c CB -1.427 40.920 42.510 -0.272 0.000 2.134 160 c HN 0.377 nan 8.230 nan 0.000 0.526 161 H N -1.060 118.024 119.070 0.024 0.000 2.865 161 H HA 0.422 4.978 4.556 -0.000 0.000 0.247 161 H C 1.093 176.416 175.328 -0.007 0.000 1.181 161 H CA 0.697 56.779 56.048 0.057 0.000 0.975 161 H CB 0.271 30.127 29.762 0.157 0.000 1.899 161 H HN 0.530 nan 8.280 nan 0.000 0.651 162 G N 0.390 109.192 108.800 0.004 0.000 4.240 162 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.254 162 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.254 162 G C 0.196 174.932 174.900 -0.272 0.000 1.712 162 G CA -0.349 44.728 45.100 -0.039 0.000 1.374 162 G HN 0.372 nan 8.290 nan 0.000 0.631 163 S N 2.594 118.173 115.700 -0.202 0.000 4.130 163 S HA -0.122 4.348 4.470 -0.000 0.000 0.224 163 S C 0.069 174.588 174.600 -0.135 0.000 0.681 163 S CA 1.161 59.253 58.200 -0.180 0.000 1.328 163 S CB -0.882 62.358 63.200 0.068 0.000 1.885 163 S HN 0.783 nan 8.310 nan 0.000 0.366 164 H N 2.280 121.357 119.070 0.011 0.000 2.562 164 H HA 0.389 4.945 4.556 -0.000 0.000 0.314 164 H C -0.296 174.948 175.328 -0.140 0.000 1.079 164 H CA -0.004 56.134 56.048 0.150 0.000 1.349 164 H CB 0.509 30.399 29.762 0.214 0.000 1.432 164 H HN 0.482 nan 8.280 nan 0.000 0.479 165 Y N 1.516 121.980 120.300 0.274 0.000 2.364 165 Y HA 0.093 4.642 4.550 -0.000 0.000 0.340 165 Y C 0.768 176.803 175.900 0.225 0.000 0.975 165 Y CA -1.112 57.111 58.100 0.204 0.000 1.089 165 Y CB 1.024 39.662 38.460 0.298 0.000 1.192 165 Y HN 0.633 nan 8.280 nan 0.000 0.454 166 D N 1.030 121.572 120.400 0.237 0.000 2.228 166 D HA 0.194 4.834 4.640 -0.000 0.000 0.259 166 D C 1.151 177.588 176.300 0.227 0.000 1.249 166 D CA 0.161 54.295 54.000 0.224 0.000 0.997 166 D CB 0.371 41.260 40.800 0.148 0.000 1.151 166 D HN 0.502 nan 8.370 nan 0.000 0.536 167 A N -1.188 121.720 122.820 0.146 0.000 2.119 167 A HA 0.010 4.330 4.320 -0.000 0.000 0.216 167 A C 1.979 179.678 177.584 0.191 0.000 1.152 167 A CA 1.101 53.189 52.037 0.084 0.000 0.708 167 A CB -0.697 18.326 19.000 0.039 0.000 0.805 167 A HN 0.388 nan 8.150 nan 0.000 0.460 168 S N -1.017 114.811 115.700 0.214 0.000 2.556 168 S HA 0.370 4.840 4.470 -0.000 0.000 0.216 168 S C 1.068 175.836 174.600 0.280 0.000 0.970 168 S CA 0.958 59.290 58.200 0.220 0.000 0.912 168 S CB -0.498 62.794 63.200 0.154 0.000 0.790 168 S HN 1.763 nan 8.310 nan 0.000 0.504 169 G N 2.001 111.034 108.800 0.387 0.000 2.326 169 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.286 169 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.286 169 G C -0.285 174.850 174.900 0.391 0.000 1.096 169 G CA -0.164 45.171 45.100 0.392 0.000 1.003 169 G HN 0.538 nan 8.290 nan 0.000 0.503 170 R N -0.850 119.868 120.500 0.365 0.000 2.599 170 R HA 0.557 4.897 4.340 -0.000 0.000 0.295 170 R C 0.116 176.428 176.300 0.021 0.000 0.963 170 R CA -1.234 55.000 56.100 0.223 0.000 0.883 170 R CB 1.659 32.016 30.300 0.094 0.000 1.171 170 R HN 0.281 nan 8.270 nan 0.000 0.450 171 I N 3.464 123.942 120.570 -0.154 0.000 2.587 171 I HA -0.042 4.128 4.170 -0.000 0.000 0.284 171 I C 0.548 176.432 176.117 -0.388 0.000 1.134 171 I CA 0.664 61.633 61.300 -0.551 0.000 1.410 171 I CB 0.164 37.947 38.000 -0.362 0.000 1.392 171 I HN 0.586 nan 8.210 nan 0.000 0.545 172 R N 5.704 125.915 120.500 -0.482 0.000 1.776 172 R HA 0.265 4.605 4.340 -0.000 0.000 0.146 172 R C 0.032 176.171 176.300 -0.268 0.000 2.057 172 R CA -0.177 55.612 56.100 -0.519 0.000 1.641 172 R CB -0.638 28.909 30.300 -1.255 0.000 1.256 172 R HN 0.506 nan 8.270 nan 0.000 0.478 173 K N 1.024 121.359 120.400 -0.109 0.000 2.264 173 K HA 0.415 4.735 4.320 -0.000 0.000 0.277 173 K C -0.745 175.886 176.600 0.051 0.000 1.067 173 K CA 0.085 56.449 56.287 0.129 0.000 0.900 173 K CB 0.655 33.419 32.500 0.439 0.000 1.124 173 K HN 0.560 nan 8.250 nan 0.000 0.469 174 G N 3.523 112.290 108.800 -0.055 0.000 2.321 174 G HA2 0.070 4.029 3.960 -0.000 0.000 0.298 174 G HA3 0.070 4.029 3.960 -0.000 0.000 0.298 174 G C -2.616 172.186 174.900 -0.164 0.000 1.385 174 G CA -0.860 44.163 45.100 -0.128 0.000 0.856 174 G HN 0.401 nan 8.290 nan 0.000 0.584 175 P HA 0.229 nan 4.420 nan 0.000 0.222 175 P C 1.094 178.180 177.300 -0.357 0.000 1.157 175 P CA 1.131 64.014 63.100 -0.360 0.000 0.816 175 P CB 0.176 31.512 31.700 -0.606 0.000 0.813 176 A N 3.015 125.633 122.820 -0.337 0.000 2.561 176 A HA 0.105 4.425 4.320 -0.000 0.000 0.251 176 A C -0.854 176.736 177.584 0.010 0.000 1.062 176 A CA -0.595 51.413 52.037 -0.048 0.000 0.761 176 A CB -0.616 18.467 19.000 0.138 0.000 0.986 176 A HN 0.188 nan 8.150 nan 0.000 0.510 177 P HA -0.137 nan 4.420 nan 0.000 0.202 177 P C 0.422 177.791 177.300 0.115 0.000 1.189 177 P CA 1.122 64.282 63.100 0.100 0.000 0.921 177 P CB -0.185 31.638 31.700 0.204 0.000 0.756 178 Y N 0.167 120.497 120.300 0.051 0.000 2.183 178 Y HA 0.080 4.630 4.550 -0.000 0.000 0.380 178 Y C 1.670 177.641 175.900 0.119 0.000 1.308 178 Y CA 0.024 58.165 58.100 0.068 0.000 1.813 178 Y CB -0.788 37.713 38.460 0.069 0.000 1.584 178 Y HN 0.021 nan 8.280 nan 0.000 0.665 179 N N 0.053 118.953 118.700 0.334 0.000 2.443 179 N HA 0.308 5.047 4.740 -0.000 0.000 0.293 179 N C -0.961 174.723 175.510 0.290 0.000 1.159 179 N CA -0.744 52.506 53.050 0.333 0.000 0.904 179 N CB 1.045 39.676 38.487 0.241 0.000 1.214 179 N HN 0.418 nan 8.380 nan 0.000 0.513 180 L N 0.659 122.034 121.223 0.254 0.000 2.653 180 L HA -0.094 4.246 4.340 -0.000 0.000 0.288 180 L C 1.339 178.247 176.870 0.064 0.000 1.243 180 L CA 0.562 55.420 54.840 0.030 0.000 0.906 180 L CB -0.070 41.897 42.059 -0.154 0.000 1.154 180 L HN 0.507 nan 8.230 nan 0.000 0.498 181 E N 2.700 122.916 120.200 0.028 0.000 2.392 181 E HA 0.187 4.537 4.350 -0.000 0.000 0.264 181 E C -1.150 175.471 176.600 0.035 0.000 1.024 181 E CA -0.558 55.863 56.400 0.035 0.000 0.903 181 E CB 1.072 30.776 29.700 0.007 0.000 0.963 181 E HN 0.331 nan 8.360 nan 0.000 0.432 182 V N 7.526 127.464 119.914 0.040 0.000 2.313 182 V HA 0.303 4.422 4.120 -0.000 0.000 0.278 182 V C -1.766 174.269 176.094 -0.099 0.000 1.017 182 V CA -1.369 60.950 62.300 0.031 0.000 0.823 182 V CB 0.873 32.766 31.823 0.118 0.000 1.010 182 V HN 0.748 nan 8.190 nan 0.000 0.443 183 P HA 0.253 nan 4.420 nan 0.000 0.276 183 P C 0.019 176.921 177.300 -0.663 0.000 1.252 183 P CA -0.234 62.703 63.100 -0.272 0.000 0.802 183 P CB 0.696 32.254 31.700 -0.237 0.000 1.035 184 T N 1.769 116.033 114.554 -0.484 0.000 2.932 184 T HA 0.289 4.639 4.350 -0.000 0.000 0.312 184 T C -0.041 174.312 174.700 -0.579 0.000 1.071 184 T CA 0.823 62.584 62.100 -0.566 0.000 1.128 184 T CB -0.287 68.450 68.868 -0.218 0.000 0.984 184 T HN 0.456 nan 8.240 nan 0.000 0.549 185 Y N -1.564 118.645 120.300 -0.151 0.000 3.044 185 Y HA 0.683 5.233 4.550 -0.000 0.000 0.295 185 Y C -0.723 175.049 175.900 -0.213 0.000 1.754 185 Y CA -1.623 56.326 58.100 -0.252 0.000 1.082 185 Y CB 0.683 38.937 38.460 -0.343 0.000 1.973 185 Y HN 0.730 nan 8.280 nan 0.000 0.427 186 Q N -0.550 119.184 119.800 -0.111 0.000 2.962 186 Q HA 0.351 4.691 4.340 -0.000 0.000 0.270 186 Q C -2.397 173.335 176.000 -0.448 0.000 0.949 186 Q CA -0.628 55.101 55.803 -0.123 0.000 0.829 186 Q CB 0.551 29.284 28.738 -0.009 0.000 1.869 186 Q HN 0.610 nan 8.270 nan 0.000 0.494 187 F N 0.472 120.386 119.950 -0.061 0.000 2.818 187 F HA 0.314 4.840 4.527 -0.000 0.000 0.369 187 F C 0.998 176.768 175.800 -0.050 0.000 1.327 187 F CA -0.471 57.481 58.000 -0.080 0.000 1.211 187 F CB 1.280 40.228 39.000 -0.086 0.000 1.036 187 F HN 0.419 nan 8.300 nan 0.000 0.510 188 V N 0.456 120.416 119.914 0.077 0.000 3.284 188 V HA -0.077 4.042 4.120 -0.000 0.000 0.273 188 V C 1.341 177.459 176.094 0.040 0.000 1.178 188 V CA 1.395 63.727 62.300 0.052 0.000 1.177 188 V CB -1.095 30.740 31.823 0.019 0.000 0.793 188 V HN 0.573 nan 8.190 nan 0.000 0.536 189 G N -0.968 107.859 108.800 0.045 0.000 3.025 189 G HA2 0.246 4.206 3.960 -0.000 0.000 0.305 189 G HA3 0.246 4.206 3.960 -0.000 0.000 0.305 189 G C 0.025 174.957 174.900 0.053 0.000 1.568 189 G CA -0.357 44.760 45.100 0.030 0.000 0.916 189 G HN 0.058 nan 8.290 nan 0.000 0.502 190 D N 2.078 122.535 120.400 0.095 0.000 2.412 190 D HA -0.223 4.417 4.640 -0.000 0.000 0.191 190 D C 1.728 178.078 176.300 0.084 0.000 1.019 190 D CA 2.194 56.270 54.000 0.126 0.000 0.866 190 D CB 0.127 40.976 40.800 0.081 0.000 0.966 190 D HN 0.610 nan 8.370 nan 0.000 0.459 191 D N 0.249 120.676 120.400 0.044 0.000 2.389 191 D HA -0.025 4.615 4.640 -0.000 0.000 0.250 191 D C 0.519 176.794 176.300 -0.041 0.000 1.136 191 D CA 0.310 54.320 54.000 0.016 0.000 0.945 191 D CB -0.536 40.277 40.800 0.021 0.000 0.890 191 D HN 0.278 nan 8.370 nan 0.000 0.525 192 L N -0.924 120.261 121.223 -0.063 0.000 2.612 192 L HA 0.415 4.755 4.340 -0.000 0.000 0.256 192 L C -1.474 175.266 176.870 -0.216 0.000 0.949 192 L CA -1.104 53.652 54.840 -0.141 0.000 0.867 192 L CB 2.694 44.689 42.059 -0.105 0.000 1.417 192 L HN -0.170 nan 8.230 nan 0.000 0.414 193 V N 2.790 122.496 119.914 -0.346 0.000 2.841 193 V HA 0.652 4.772 4.120 -0.000 0.000 0.310 193 V C -1.303 174.549 176.094 -0.404 0.000 1.090 193 V CA -0.333 61.653 62.300 -0.522 0.000 0.930 193 V CB 2.506 33.882 31.823 -0.745 0.000 1.014 193 V HN 0.399 nan 8.190 nan 0.000 0.425 194 V N 7.175 126.873 119.914 -0.361 0.000 2.305 194 V HA 0.374 4.494 4.120 -0.000 0.000 0.275 194 V C -0.113 175.824 176.094 -0.260 0.000 1.020 194 V CA -0.502 61.641 62.300 -0.261 0.000 0.811 194 V CB 1.500 33.225 31.823 -0.164 0.000 1.031 194 V HN 0.679 nan 8.190 nan 0.000 0.439 195 V N 4.524 124.221 119.914 -0.361 0.000 2.583 195 V HA 0.857 4.977 4.120 -0.000 0.000 0.287 195 V C 0.942 176.806 176.094 -0.382 0.000 1.051 195 V CA 0.962 62.967 62.300 -0.493 0.000 1.010 195 V CB 0.629 31.936 31.823 -0.860 0.000 0.988 195 V HN 1.185 nan 8.190 nan 0.000 0.478 196 G N 0.000 108.680 108.800 -0.200 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 45.242 45.100 0.236 0.000 0.502 196 G HN 0.000 nan 8.290 nan 0.000 0.925