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 1ntm_1_E DATA FIRST_RESID 1 DATA SEQUENCE SHTDIKVPDF SDYRRPEVLD STKSSKESSE ARKGFSYLVT ATTTVGVAYA DATA SEQUENCE AKNVVSQFVS SMSASADVLA MSKIEIKLSD IPEGKNMAFK WRGKPLFVRH DATA SEQUENCE RTKKEIDQEA AVEVSQLRDP QHDLERVKKP EWVILIGVCT HLGcVPIANA DATA SEQUENCE GDFGGYYCPc HGSHYDASGR IRKGPAPLNL EVPSYEFTSD DMVIVG 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.605 174.600 0.009 0.000 1.055 1 S CA 0.000 58.194 58.200 -0.010 0.000 1.107 1 S CB 0.000 63.219 63.200 0.032 0.000 0.593 2 H N 1.258 120.330 119.070 0.004 0.000 2.551 2 H HA 0.193 4.749 4.556 -0.000 0.000 0.266 2 H C 1.533 176.864 175.328 0.006 0.000 0.977 2 H CA 1.442 57.493 56.048 0.005 0.000 1.163 2 H CB -0.893 28.872 29.762 0.005 0.000 1.381 2 H HN 0.484 nan 8.280 nan 0.000 0.581 3 T N -0.805 113.447 114.554 -0.504 0.000 3.072 3 T HA -0.086 4.264 4.350 -0.000 0.000 0.266 3 T C 0.934 175.548 174.700 -0.144 0.000 1.127 3 T CA 0.779 62.667 62.100 -0.353 0.000 1.107 3 T CB -0.102 68.581 68.868 -0.308 0.000 0.910 3 T HN 0.238 nan 8.240 nan 0.000 0.513 4 D N 1.138 121.486 120.400 -0.087 0.000 2.349 4 D HA 0.157 4.797 4.640 -0.000 0.000 0.224 4 D C 0.463 176.752 176.300 -0.019 0.000 1.029 4 D CA 0.143 54.119 54.000 -0.040 0.000 0.879 4 D CB -0.059 40.728 40.800 -0.021 0.000 0.906 4 D HN 0.487 nan 8.370 nan 0.000 0.528 5 I N 1.689 122.252 120.570 -0.012 0.000 2.308 5 I HA 0.054 4.224 4.170 -0.000 0.000 0.293 5 I C 0.601 176.727 176.117 0.015 0.000 1.078 5 I CA -0.173 61.136 61.300 0.015 0.000 1.292 5 I CB 0.424 38.453 38.000 0.048 0.000 1.423 5 I HN -0.319 nan 8.210 nan 0.000 0.493 6 K N 6.205 126.614 120.400 0.015 0.000 2.207 6 K HA 0.520 4.840 4.320 -0.000 0.000 0.255 6 K C -0.851 175.770 176.600 0.035 0.000 0.941 6 K CA -0.675 55.624 56.287 0.021 0.000 0.825 6 K CB 1.900 34.407 32.500 0.011 0.000 1.119 6 K HN 0.304 nan 8.250 nan 0.000 0.430 7 V N 4.527 124.476 119.914 0.058 0.000 2.521 7 V HA 0.138 4.258 4.120 -0.000 0.000 0.286 7 V C -1.980 174.156 176.094 0.071 0.000 1.034 7 V CA -1.421 60.936 62.300 0.095 0.000 1.045 7 V CB 0.175 32.090 31.823 0.153 0.000 0.974 7 V HN 0.812 nan 8.190 nan 0.000 0.480 8 P HA 0.066 nan 4.420 nan 0.000 0.267 8 P C -0.393 176.824 177.300 -0.139 0.000 1.200 8 P CA -0.135 62.900 63.100 -0.108 0.000 0.772 8 P CB 0.284 31.845 31.700 -0.231 0.000 0.855 9 D N 0.663 120.998 120.400 -0.109 0.000 2.425 9 D HA 0.017 4.657 4.640 -0.000 0.000 0.247 9 D C -0.279 175.950 176.300 -0.117 0.000 1.147 9 D CA 0.358 54.336 54.000 -0.035 0.000 0.879 9 D CB 0.045 40.838 40.800 -0.012 0.000 1.179 9 D HN 0.230 nan 8.370 nan 0.000 0.456 10 F N 1.726 121.722 119.950 0.077 0.000 2.682 10 F HA 0.121 4.648 4.527 -0.000 0.000 0.308 10 F C 2.291 178.181 175.800 0.151 0.000 1.093 10 F CA -0.305 57.777 58.000 0.136 0.000 1.244 10 F CB 0.357 39.404 39.000 0.078 0.000 1.052 10 F HN 0.351 nan 8.300 nan 0.000 0.573 11 S N 0.125 115.953 115.700 0.215 0.000 2.400 11 S HA -0.320 4.150 4.470 -0.000 0.000 0.234 11 S C 1.654 176.304 174.600 0.085 0.000 1.049 11 S CA 1.974 60.249 58.200 0.125 0.000 1.039 11 S CB -0.371 62.867 63.200 0.064 0.000 0.856 11 S HN 0.413 nan 8.310 nan 0.000 0.465 12 D N -0.513 119.918 120.400 0.052 0.000 2.221 12 D HA -0.094 4.546 4.640 -0.000 0.000 0.204 12 D C 1.151 177.312 176.300 -0.232 0.000 0.982 12 D CA 1.112 55.037 54.000 -0.125 0.000 0.857 12 D CB -0.011 40.655 40.800 -0.224 0.000 0.934 12 D HN 0.605 nan 8.370 nan 0.000 0.475 13 Y N -0.937 119.421 120.300 0.096 0.000 2.444 13 Y HA 0.333 4.882 4.550 -0.000 0.000 0.252 13 Y C 0.856 176.799 175.900 0.071 0.000 1.091 13 Y CA -0.433 57.728 58.100 0.102 0.000 1.276 13 Y CB 0.310 38.882 38.460 0.186 0.000 1.170 13 Y HN -0.355 nan 8.280 nan 0.000 0.517 14 R N 1.841 122.467 120.500 0.209 0.000 2.623 14 R HA 0.129 4.469 4.340 -0.000 0.000 0.271 14 R C 0.213 176.541 176.300 0.047 0.000 1.043 14 R CA -0.178 55.986 56.100 0.108 0.000 1.083 14 R CB 0.449 30.803 30.300 0.090 0.000 0.974 14 R HN 0.141 nan 8.270 nan 0.000 0.436 15 R N 3.426 123.935 120.500 0.015 0.000 2.784 15 R HA -0.022 4.318 4.340 -0.000 0.000 0.266 15 R C -1.623 174.661 176.300 -0.027 0.000 1.044 15 R CA -1.216 54.868 56.100 -0.025 0.000 1.151 15 R CB -0.027 30.244 30.300 -0.048 0.000 1.037 15 R HN 0.474 nan 8.270 nan 0.000 0.478 16 P HA -0.093 nan 4.420 nan 0.000 0.221 16 P C 0.248 177.529 177.300 -0.032 0.000 1.150 16 P CA 1.106 64.183 63.100 -0.037 0.000 0.800 16 P CB 0.247 31.916 31.700 -0.052 0.000 0.787 17 E N -1.006 119.169 120.200 -0.041 0.000 2.338 17 E HA -0.034 4.316 4.350 -0.000 0.000 0.197 17 E C 0.553 177.142 176.600 -0.019 0.000 1.007 17 E CA 0.632 57.013 56.400 -0.032 0.000 0.849 17 E CB -0.255 29.422 29.700 -0.038 0.000 0.774 17 E HN 0.058 nan 8.360 nan 0.000 0.506 18 V N 1.271 121.176 119.914 -0.015 0.000 2.759 18 V HA 0.146 4.266 4.120 -0.000 0.000 0.342 18 V C 0.591 176.689 176.094 0.007 0.000 1.228 18 V CA 0.039 62.336 62.300 -0.005 0.000 1.302 18 V CB 0.274 32.091 31.823 -0.009 0.000 1.496 18 V HN 0.269 nan 8.190 nan 0.000 0.628 19 L N -0.444 120.782 121.223 0.005 0.000 2.515 19 L HA 0.341 4.681 4.340 -0.000 0.000 0.223 19 L C 0.556 177.434 176.870 0.014 0.000 1.079 19 L CA 0.609 55.457 54.840 0.014 0.000 0.857 19 L CB 0.544 42.606 42.059 0.006 0.000 1.050 19 L HN 0.430 nan 8.230 nan 0.000 0.476 20 D N -0.820 119.585 120.400 0.008 0.000 2.274 20 D HA 0.123 4.763 4.640 -0.000 0.000 0.239 20 D C 1.001 177.307 176.300 0.010 0.000 1.104 20 D CA 0.056 54.061 54.000 0.008 0.000 0.840 20 D CB 1.815 42.617 40.800 0.003 0.000 1.100 20 D HN -0.118 nan 8.370 nan 0.000 0.477 21 S N 1.626 117.333 115.700 0.013 0.000 2.423 21 S HA -0.123 4.347 4.470 -0.000 0.000 0.231 21 S C 1.870 176.475 174.600 0.009 0.000 1.014 21 S CA 0.912 59.120 58.200 0.013 0.000 0.965 21 S CB -0.062 63.148 63.200 0.016 0.000 0.785 21 S HN 0.598 nan 8.310 nan 0.000 0.495 22 T N 1.401 115.959 114.554 0.007 0.000 2.720 22 T HA -0.054 4.296 4.350 -0.000 0.000 0.268 22 T C 0.858 175.560 174.700 0.004 0.000 1.037 22 T CA 1.234 63.337 62.100 0.005 0.000 1.144 22 T CB -0.024 68.846 68.868 0.003 0.000 0.864 22 T HN 0.302 nan 8.240 nan 0.000 0.444 23 K N 1.093 121.495 120.400 0.003 0.000 2.259 23 K HA 0.451 4.771 4.320 -0.000 0.000 0.252 23 K C -0.289 176.311 176.600 0.001 0.000 0.936 23 K CA -0.361 55.927 56.287 0.002 0.000 0.810 23 K CB 1.670 34.170 32.500 0.001 0.000 1.143 23 K HN -0.047 nan 8.250 nan 0.000 0.427 24 S N 0.764 116.465 115.700 0.001 0.000 2.571 24 S HA -0.066 4.404 4.470 -0.000 0.000 0.298 24 S C 0.777 175.376 174.600 -0.001 0.000 1.280 24 S CA 0.132 58.332 58.200 0.001 0.000 1.052 24 S CB 0.335 63.536 63.200 0.001 0.000 0.799 24 S HN 0.636 nan 8.310 nan 0.000 0.501 25 S N 2.901 118.600 115.700 -0.002 0.000 2.548 25 S HA 0.074 4.543 4.470 -0.000 0.000 0.215 25 S C 1.784 176.383 174.600 -0.002 0.000 0.976 25 S CA -0.210 57.987 58.200 -0.005 0.000 0.908 25 S CB 0.122 63.316 63.200 -0.009 0.000 0.781 25 S HN 0.513 nan 8.310 nan 0.000 0.519 26 K N 2.074 122.474 120.400 0.001 0.000 2.057 26 K HA -0.088 4.232 4.320 -0.000 0.000 0.207 26 K C 1.764 178.368 176.600 0.006 0.000 1.049 26 K CA 1.111 57.401 56.287 0.004 0.000 0.931 26 K CB -0.341 32.162 32.500 0.005 0.000 0.714 26 K HN 0.543 nan 8.250 nan 0.000 0.440 27 E N 0.670 120.873 120.200 0.004 0.000 2.130 27 E HA -0.146 4.204 4.350 -0.000 0.000 0.196 27 E C 1.673 178.276 176.600 0.005 0.000 0.998 27 E CA 1.678 58.081 56.400 0.005 0.000 0.806 27 E CB -0.136 29.565 29.700 0.002 0.000 0.738 27 E HN 0.327 nan 8.360 nan 0.000 0.459 28 S N 0.273 115.974 115.700 0.002 0.000 2.540 28 S HA 0.071 4.541 4.470 -0.000 0.000 0.218 28 S C 1.891 176.494 174.600 0.004 0.000 0.977 28 S CA 0.270 58.470 58.200 0.000 0.000 0.918 28 S CB 0.319 63.513 63.200 -0.009 0.000 0.806 28 S HN 0.225 nan 8.310 nan 0.000 0.496 29 S N 3.040 118.744 115.700 0.008 0.000 2.359 29 S HA -0.213 4.257 4.470 -0.000 0.000 0.224 29 S C 1.729 176.345 174.600 0.026 0.000 1.035 29 S CA 1.136 59.343 58.200 0.011 0.000 1.018 29 S CB -0.666 62.542 63.200 0.014 0.000 0.876 29 S HN 0.614 nan 8.310 nan 0.000 0.448 30 E N 2.390 122.610 120.200 0.034 0.000 2.023 30 E HA -0.161 4.189 4.350 -0.000 0.000 0.196 30 E C 2.587 179.223 176.600 0.060 0.000 1.003 30 E CA 1.318 57.749 56.400 0.052 0.000 0.809 30 E CB -0.690 29.037 29.700 0.044 0.000 0.755 30 E HN 0.680 nan 8.360 nan 0.000 0.449 31 A N 1.773 124.621 122.820 0.047 0.000 1.908 31 A HA -0.227 4.093 4.320 -0.000 0.000 0.218 31 A C 2.179 179.806 177.584 0.070 0.000 1.181 31 A CA 1.582 53.653 52.037 0.056 0.000 0.627 31 A CB -0.523 18.495 19.000 0.031 0.000 0.818 31 A HN 0.108 nan 8.150 nan 0.000 0.445 32 R N -0.741 119.781 120.500 0.035 0.000 2.075 32 R HA -0.078 4.262 4.340 -0.000 0.000 0.232 32 R C 2.274 178.586 176.300 0.019 0.000 1.126 32 R CA 1.632 57.749 56.100 0.028 0.000 0.963 32 R CB -0.240 30.054 30.300 -0.010 0.000 0.858 32 R HN 0.495 nan 8.270 nan 0.000 0.435 33 K N -0.300 120.090 120.400 -0.016 0.000 2.062 33 K HA -0.049 4.271 4.320 -0.000 0.000 0.205 33 K C 2.125 178.705 176.600 -0.033 0.000 1.051 33 K CA 1.172 57.383 56.287 -0.126 0.000 0.941 33 K CB -0.294 32.228 32.500 0.036 0.000 0.719 33 K HN 0.245 nan 8.250 nan 0.000 0.440 34 G N 1.162 110.022 108.800 0.100 0.000 2.553 34 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.218 34 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.218 34 G C 1.348 176.316 174.900 0.114 0.000 1.195 34 G CA 1.105 46.287 45.100 0.136 0.000 0.779 34 G HN 0.311 nan 8.290 nan 0.000 0.577 35 F N 1.896 121.835 119.950 -0.018 0.000 2.043 35 F HA -0.184 4.343 4.527 -0.000 0.000 0.297 35 F C 3.009 178.782 175.800 -0.046 0.000 1.121 35 F CA 2.340 60.324 58.000 -0.027 0.000 1.199 35 F CB -0.270 38.709 39.000 -0.035 0.000 0.968 35 F HN 0.169 nan 8.300 nan 0.000 0.478 36 S N -1.061 114.570 115.700 -0.115 0.000 2.423 36 S HA -0.169 4.301 4.470 -0.000 0.000 0.231 36 S C 1.607 176.074 174.600 -0.223 0.000 1.014 36 S CA 0.960 59.009 58.200 -0.252 0.000 0.965 36 S CB -0.509 62.538 63.200 -0.255 0.000 0.785 36 S HN 0.428 nan 8.310 nan 0.000 0.495 37 Y N 0.731 120.989 120.300 -0.071 0.000 2.365 37 Y HA 0.176 4.726 4.550 -0.000 0.000 0.293 37 Y C 2.011 177.858 175.900 -0.090 0.000 1.119 37 Y CA -0.449 57.614 58.100 -0.060 0.000 1.203 37 Y CB -0.761 37.683 38.460 -0.026 0.000 1.026 37 Y HN 0.173 nan 8.280 nan 0.000 0.549 38 L N -0.631 120.606 121.223 0.024 0.000 2.083 38 L HA -0.142 4.198 4.340 -0.000 0.000 0.209 38 L C 2.163 178.966 176.870 -0.111 0.000 1.083 38 L CA 1.351 56.161 54.840 -0.051 0.000 0.752 38 L CB -0.929 41.075 42.059 -0.093 0.000 0.899 38 L HN 0.019 nan 8.230 nan 0.000 0.433 39 V N -0.319 119.470 119.914 -0.209 0.000 2.255 39 V HA -0.330 3.790 4.120 -0.000 0.000 0.247 39 V C 2.666 178.709 176.094 -0.084 0.000 1.051 39 V CA 2.296 64.475 62.300 -0.203 0.000 1.018 39 V CB -1.331 30.319 31.823 -0.289 0.000 0.641 39 V HN 0.738 nan 8.190 nan 0.000 0.445 40 T N -1.180 113.358 114.554 -0.027 0.000 2.821 40 T HA -0.079 4.271 4.350 -0.000 0.000 0.267 40 T C 1.969 176.673 174.700 0.007 0.000 1.046 40 T CA 1.319 63.427 62.100 0.013 0.000 1.139 40 T CB -0.516 68.395 68.868 0.072 0.000 0.871 40 T HN 0.463 nan 8.240 nan 0.000 0.454 41 A N 2.201 125.027 122.820 0.010 0.000 1.873 41 A HA -0.132 4.188 4.320 -0.000 0.000 0.218 41 A C 2.662 180.240 177.584 -0.010 0.000 1.193 41 A CA 2.525 54.561 52.037 -0.002 0.000 0.629 41 A CB -1.698 17.301 19.000 -0.001 0.000 0.826 41 A HN 0.573 nan 8.150 nan 0.000 0.447 42 T N -0.135 114.406 114.554 -0.022 0.000 2.720 42 T HA -0.148 4.202 4.350 -0.000 0.000 0.268 42 T C 1.992 176.682 174.700 -0.017 0.000 1.037 42 T CA 1.958 64.043 62.100 -0.025 0.000 1.144 42 T CB -0.788 68.054 68.868 -0.043 0.000 0.864 42 T HN 0.583 nan 8.240 nan 0.000 0.444 43 T N 2.233 116.776 114.554 -0.018 0.000 2.635 43 T HA -0.158 4.192 4.350 -0.000 0.000 0.267 43 T C 2.319 177.022 174.700 0.004 0.000 1.040 43 T CA 1.925 64.020 62.100 -0.008 0.000 1.156 43 T CB -0.941 67.922 68.868 -0.008 0.000 0.863 43 T HN 0.462 nan 8.240 nan 0.000 0.430 44 T N 2.001 116.558 114.554 0.004 0.000 2.720 44 T HA -0.097 4.253 4.350 -0.000 0.000 0.268 44 T C 2.192 176.903 174.700 0.019 0.000 1.037 44 T CA 1.086 63.191 62.100 0.009 0.000 1.144 44 T CB -0.707 68.162 68.868 0.002 0.000 0.864 44 T HN 0.169 nan 8.240 nan 0.000 0.444 45 V N 1.535 121.459 119.914 0.018 0.000 2.332 45 V HA -0.147 3.973 4.120 -0.000 0.000 0.248 45 V C 2.835 178.964 176.094 0.058 0.000 1.055 45 V CA 2.013 64.332 62.300 0.032 0.000 1.038 45 V CB -1.448 30.385 31.823 0.017 0.000 0.651 45 V HN 0.619 nan 8.190 nan 0.000 0.450 46 G N -0.100 108.722 108.800 0.037 0.000 2.453 46 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.215 46 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.215 46 G C 1.671 176.627 174.900 0.093 0.000 1.201 46 G CA 1.188 46.317 45.100 0.048 0.000 0.784 46 G HN 0.361 nan 8.290 nan 0.000 0.545 47 V N 1.894 121.843 119.914 0.058 0.000 2.380 47 V HA -0.211 3.909 4.120 -0.000 0.000 0.251 47 V C 3.319 179.448 176.094 0.060 0.000 1.063 47 V CA 2.131 64.462 62.300 0.052 0.000 1.055 47 V CB -1.090 30.748 31.823 0.025 0.000 0.657 47 V HN 0.516 nan 8.190 nan 0.000 0.455 48 A N -0.492 122.364 122.820 0.061 0.000 1.851 48 A HA -0.296 4.024 4.320 -0.000 0.000 0.216 48 A C 2.168 179.790 177.584 0.063 0.000 1.195 48 A CA 2.185 54.250 52.037 0.048 0.000 0.622 48 A CB -0.970 18.056 19.000 0.044 0.000 0.831 48 A HN 0.645 nan 8.150 nan 0.000 0.444 49 Y N 0.687 120.984 120.300 -0.004 0.000 2.102 49 Y HA -0.266 4.284 4.550 -0.000 0.000 0.280 49 Y C 2.559 178.461 175.900 0.003 0.000 1.178 49 Y CA 2.127 60.227 58.100 -0.000 0.000 1.146 49 Y CB -0.425 38.035 38.460 -0.000 0.000 0.968 49 Y HN 0.307 nan 8.280 nan 0.000 0.504 50 A N 0.127 123.052 122.820 0.174 0.000 1.968 50 A HA 0.038 4.358 4.320 -0.000 0.000 0.217 50 A C 2.354 179.928 177.584 -0.016 0.000 1.169 50 A CA 1.332 53.422 52.037 0.088 0.000 0.638 50 A CB -1.315 17.772 19.000 0.145 0.000 0.812 50 A HN 0.639 nan 8.150 nan 0.000 0.446 51 A N 1.247 124.057 122.820 -0.015 0.000 1.873 51 A HA -0.160 4.160 4.320 -0.000 0.000 0.215 51 A C 2.087 179.637 177.584 -0.057 0.000 1.186 51 A CA 1.826 53.843 52.037 -0.032 0.000 0.616 51 A CB -0.511 18.475 19.000 -0.024 0.000 0.823 51 A HN 0.657 nan 8.150 nan 0.000 0.442 52 K N 0.188 120.537 120.400 -0.085 0.000 2.009 52 K HA -0.187 4.133 4.320 -0.000 0.000 0.210 52 K C 1.686 178.230 176.600 -0.093 0.000 1.049 52 K CA 1.655 57.888 56.287 -0.090 0.000 0.929 52 K CB -0.672 31.763 32.500 -0.109 0.000 0.714 52 K HN 0.506 nan 8.250 nan 0.000 0.440 53 N N 0.979 119.581 118.700 -0.163 0.000 2.027 53 N HA -0.228 4.512 4.740 -0.000 0.000 0.200 53 N C 1.877 177.376 175.510 -0.019 0.000 1.042 53 N CA 2.530 55.501 53.050 -0.133 0.000 0.871 53 N CB -0.484 37.880 38.487 -0.204 0.000 1.063 53 N HN 0.061 nan 8.380 nan 0.000 0.438 54 V N 0.071 119.995 119.914 0.016 0.000 2.287 54 V HA -0.189 3.931 4.120 -0.000 0.000 0.248 54 V C 2.212 178.412 176.094 0.178 0.000 1.053 54 V CA 1.494 63.868 62.300 0.123 0.000 1.027 54 V CB -0.933 30.932 31.823 0.071 0.000 0.646 54 V HN 0.166 nan 8.190 nan 0.000 0.447 55 V N 0.646 120.587 119.914 0.045 0.000 2.343 55 V HA -0.243 3.877 4.120 -0.000 0.000 0.247 55 V C 2.688 178.835 176.094 0.088 0.000 1.051 55 V CA 2.433 64.752 62.300 0.032 0.000 1.036 55 V CB -0.740 31.066 31.823 -0.028 0.000 0.654 55 V HN 0.598 nan 8.190 nan 0.000 0.451 56 S N -0.462 115.264 115.700 0.044 0.000 2.348 56 S HA -0.294 4.176 4.470 -0.000 0.000 0.221 56 S C 1.964 176.595 174.600 0.051 0.000 1.033 56 S CA 1.712 59.929 58.200 0.028 0.000 1.010 56 S CB -0.431 62.760 63.200 -0.015 0.000 0.891 56 S HN 0.657 nan 8.310 nan 0.000 0.442 57 Q N -0.037 119.798 119.800 0.058 0.000 2.133 57 Q HA -0.147 4.193 4.340 -0.000 0.000 0.208 57 Q C 1.811 177.813 176.000 0.004 0.000 0.991 57 Q CA 1.673 57.489 55.803 0.022 0.000 0.867 57 Q CB -0.382 28.367 28.738 0.017 0.000 0.911 57 Q HN 0.478 nan 8.270 nan 0.000 0.417 58 F N -0.778 119.156 119.950 -0.028 0.000 2.259 58 F HA -0.139 4.388 4.527 -0.000 0.000 0.298 58 F C 2.126 177.912 175.800 -0.023 0.000 1.088 58 F CA 0.564 58.550 58.000 -0.023 0.000 1.358 58 F CB -0.161 38.826 39.000 -0.021 0.000 1.040 58 F HN -0.112 nan 8.300 nan 0.000 0.505 59 V N -1.435 118.565 119.914 0.143 0.000 2.323 59 V HA -0.248 3.872 4.120 -0.000 0.000 0.244 59 V C 2.411 178.519 176.094 0.023 0.000 1.041 59 V CA 2.029 64.370 62.300 0.068 0.000 1.025 59 V CB -0.662 31.185 31.823 0.041 0.000 0.656 59 V HN 0.242 nan 8.190 nan 0.000 0.451 60 S N 0.426 116.129 115.700 0.005 0.000 2.383 60 S HA -0.211 4.259 4.470 -0.000 0.000 0.229 60 S C 2.124 176.701 174.600 -0.039 0.000 1.030 60 S CA 1.715 59.902 58.200 -0.022 0.000 1.002 60 S CB -0.446 62.735 63.200 -0.030 0.000 0.829 60 S HN 0.801 nan 8.310 nan 0.000 0.467 61 S N 0.401 116.065 115.700 -0.061 0.000 2.559 61 S HA -0.026 4.444 4.470 -0.000 0.000 0.250 61 S C 1.022 175.591 174.600 -0.052 0.000 0.977 61 S CA 0.865 59.013 58.200 -0.087 0.000 0.958 61 S CB -0.466 62.638 63.200 -0.160 0.000 0.751 61 S HN 0.508 nan 8.310 nan 0.000 0.534 62 M N 0.819 120.401 119.600 -0.030 0.000 2.685 62 M HA 0.317 4.797 4.480 -0.000 0.000 0.355 62 M C 0.463 176.749 176.300 -0.024 0.000 1.197 62 M CA -0.294 54.993 55.300 -0.021 0.000 0.947 62 M CB 0.887 33.484 32.600 -0.005 0.000 1.346 62 M HN 0.294 nan 8.290 nan 0.000 0.516 63 S N -0.302 115.380 115.700 -0.030 0.000 3.517 63 S HA 0.523 4.993 4.470 -0.000 0.000 0.173 63 S C 1.039 175.618 174.600 -0.035 0.000 0.785 63 S CA -0.099 58.083 58.200 -0.031 0.000 0.932 63 S CB -0.358 62.825 63.200 -0.029 0.000 1.213 63 S HN 0.407 nan 8.310 nan 0.000 0.772 64 A N 1.179 123.977 122.820 -0.036 0.000 2.238 64 A HA 0.675 4.995 4.320 -0.000 0.000 0.276 64 A C 0.895 178.456 177.584 -0.038 0.000 1.464 64 A CA 0.758 52.773 52.037 -0.038 0.000 0.835 64 A CB -0.545 18.433 19.000 -0.036 0.000 1.277 64 A HN 0.641 nan 8.150 nan 0.000 0.534 65 S N -5.040 110.638 115.700 -0.037 0.000 3.789 65 S HA 0.202 4.672 4.470 -0.000 0.000 0.273 65 S C 0.434 175.013 174.600 -0.034 0.000 1.193 65 S CA 0.525 58.703 58.200 -0.036 0.000 1.917 65 S CB -1.122 62.057 63.200 -0.035 0.000 1.349 65 S HN 2.017 nan 8.310 nan 0.000 0.248 66 A N 0.619 123.420 122.820 -0.032 0.000 2.411 66 A HA 0.394 4.714 4.320 -0.000 0.000 0.251 66 A C -0.398 177.166 177.584 -0.034 0.000 1.317 66 A CA 0.410 52.429 52.037 -0.030 0.000 0.904 66 A CB -0.436 18.548 19.000 -0.027 0.000 0.993 66 A HN 0.403 nan 8.150 nan 0.000 0.504 67 D N 0.042 120.419 120.400 -0.038 0.000 3.123 67 D HA 0.337 4.977 4.640 -0.000 0.000 0.305 67 D C -0.164 176.105 176.300 -0.051 0.000 1.373 67 D CA 0.250 54.223 54.000 -0.045 0.000 0.889 67 D CB 0.749 41.521 40.800 -0.045 0.000 1.070 67 D HN 0.016 nan 8.370 nan 0.000 0.494 68 V N 1.533 121.418 119.914 -0.049 0.000 2.711 68 V HA 0.133 4.253 4.120 -0.000 0.000 0.335 68 V C 1.629 177.690 176.094 -0.054 0.000 1.235 68 V CA -0.118 62.149 62.300 -0.053 0.000 1.250 68 V CB 0.495 32.291 31.823 -0.045 0.000 1.469 68 V HN 0.315 nan 8.190 nan 0.000 0.646 69 L N 1.128 122.315 121.223 -0.060 0.000 1.988 69 L HA 0.133 4.473 4.340 -0.000 0.000 0.207 69 L C 1.913 178.732 176.870 -0.084 0.000 1.071 69 L CA 1.530 56.334 54.840 -0.061 0.000 0.744 69 L CB -0.246 41.776 42.059 -0.061 0.000 0.893 69 L HN 0.628 nan 8.230 nan 0.000 0.433 70 A N -0.331 122.420 122.820 -0.116 0.000 6.358 70 A HA -0.296 4.024 4.320 -0.000 0.000 0.413 70 A C -0.109 177.360 177.584 -0.191 0.000 1.909 70 A CA 1.712 53.649 52.037 -0.166 0.000 1.278 70 A CB -0.596 18.326 19.000 -0.129 0.000 1.248 70 A HN 0.402 nan 8.150 nan 0.000 0.520 71 M N -1.283 118.168 119.600 -0.247 0.000 2.562 71 M HA 0.468 4.948 4.480 -0.000 0.000 0.281 71 M C 0.650 176.963 176.300 0.023 0.000 1.195 71 M CA 0.300 55.486 55.300 -0.190 0.000 0.888 71 M CB 2.252 34.701 32.600 -0.252 0.000 1.731 71 M HN 1.508 nan 8.290 nan 0.000 0.493 72 S N 1.212 116.990 115.700 0.130 0.000 3.755 72 S HA -0.208 4.262 4.470 -0.000 0.000 0.418 72 S C -0.567 174.206 174.600 0.289 0.000 2.229 72 S CA 0.929 59.268 58.200 0.232 0.000 2.908 72 S CB -0.143 63.224 63.200 0.278 0.000 1.393 72 S HN 0.637 nan 8.310 nan 0.000 0.956 73 K N 0.322 120.833 120.400 0.185 0.000 2.707 73 K HA 0.380 4.700 4.320 -0.000 0.000 0.283 73 K C -1.137 175.420 176.600 -0.071 0.000 1.105 73 K CA -0.182 56.119 56.287 0.024 0.000 1.018 73 K CB 1.377 33.874 32.500 -0.005 0.000 1.315 73 K HN 0.513 nan 8.250 nan 0.000 0.495 74 I N 2.024 122.441 120.570 -0.255 0.000 2.472 74 I HA 0.154 4.324 4.170 -0.000 0.000 0.290 74 I C -0.359 175.560 176.117 -0.330 0.000 1.016 74 I CA -0.202 60.924 61.300 -0.290 0.000 1.348 74 I CB 0.794 38.536 38.000 -0.431 0.000 1.417 74 I HN 0.515 nan 8.210 nan 0.000 0.521 75 E N 8.182 128.218 120.200 -0.273 0.000 2.114 75 E HA 0.412 4.762 4.350 -0.000 0.000 0.266 75 E C -1.123 175.282 176.600 -0.325 0.000 0.896 75 E CA -0.427 55.814 56.400 -0.265 0.000 0.750 75 E CB 1.925 31.525 29.700 -0.166 0.000 1.121 75 E HN 0.482 nan 8.360 nan 0.000 0.413 76 I N 2.831 123.160 120.570 -0.402 0.000 2.378 76 I HA 0.192 4.362 4.170 -0.000 0.000 0.291 76 I C 0.111 176.060 176.117 -0.280 0.000 0.992 76 I CA -0.767 60.260 61.300 -0.456 0.000 1.154 76 I CB 1.534 39.123 38.000 -0.685 0.000 1.315 76 I HN 0.219 nan 8.210 nan 0.000 0.448 77 K N 6.153 126.458 120.400 -0.159 0.000 2.338 77 K HA 0.243 4.563 4.320 -0.000 0.000 0.290 77 K C 0.660 177.214 176.600 -0.076 0.000 1.069 77 K CA -0.229 56.005 56.287 -0.088 0.000 0.941 77 K CB 0.651 33.140 32.500 -0.019 0.000 1.023 77 K HN 0.643 nan 8.250 nan 0.000 0.477 78 L N 2.779 123.910 121.223 -0.153 0.000 2.131 78 L HA -0.178 4.162 4.340 -0.000 0.000 0.210 78 L C 1.876 178.811 176.870 0.108 0.000 1.092 78 L CA 1.155 55.866 54.840 -0.215 0.000 0.759 78 L CB -0.279 41.505 42.059 -0.458 0.000 0.903 78 L HN 0.668 nan 8.230 nan 0.000 0.435 79 S N -1.265 114.499 115.700 0.107 0.000 2.595 79 S HA -0.092 4.377 4.470 -0.000 0.000 0.235 79 S C 0.986 175.684 174.600 0.164 0.000 0.974 79 S CA 0.666 58.963 58.200 0.161 0.000 0.942 79 S CB -0.296 62.967 63.200 0.106 0.000 0.766 79 S HN 0.394 nan 8.310 nan 0.000 0.536 80 D N 1.163 121.661 120.400 0.163 0.000 2.367 80 D HA 0.257 4.897 4.640 -0.000 0.000 0.207 80 D C 0.081 176.500 176.300 0.197 0.000 1.034 80 D CA 0.253 54.346 54.000 0.156 0.000 0.861 80 D CB 0.213 41.098 40.800 0.143 0.000 0.943 80 D HN 0.448 nan 8.370 nan 0.000 0.515 81 I N 3.360 124.108 120.570 0.297 0.000 2.371 81 I HA 0.224 4.394 4.170 -0.000 0.000 0.282 81 I C -2.228 174.142 176.117 0.422 0.000 1.031 81 I CA -1.907 59.605 61.300 0.354 0.000 1.180 81 I CB 1.705 40.004 38.000 0.498 0.000 1.336 81 I HN -0.292 nan 8.210 nan 0.000 0.467 82 P HA 0.105 nan 4.420 nan 0.000 0.274 82 P C -0.370 176.887 177.300 -0.071 0.000 1.256 82 P CA -0.417 62.751 63.100 0.113 0.000 0.795 82 P CB 0.689 32.410 31.700 0.035 0.000 1.038 83 E N -0.285 119.674 120.200 -0.403 0.000 2.480 83 E HA 0.204 4.554 4.350 -0.000 0.000 0.258 83 E C 1.064 177.513 176.600 -0.253 0.000 0.984 83 E CA 1.040 57.088 56.400 -0.586 0.000 0.930 83 E CB -0.430 28.938 29.700 -0.553 0.000 0.936 83 E HN 0.817 nan 8.360 nan 0.000 0.466 84 G N 3.549 112.234 108.800 -0.191 0.000 2.176 84 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.232 84 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.232 84 G C 0.239 175.101 174.900 -0.064 0.000 0.986 84 G CA 0.241 45.274 45.100 -0.111 0.000 0.643 84 G HN 0.462 nan 8.290 nan 0.000 0.522 85 K N 0.460 120.846 120.400 -0.023 0.000 2.138 85 K HA 0.489 4.809 4.320 -0.000 0.000 0.263 85 K C -0.649 175.973 176.600 0.036 0.000 0.965 85 K CA -0.694 55.594 56.287 0.002 0.000 0.868 85 K CB 0.649 33.164 32.500 0.025 0.000 1.083 85 K HN 0.114 nan 8.250 nan 0.000 0.443 86 N N 3.962 122.656 118.700 -0.011 0.000 2.485 86 N HA 0.165 4.905 4.740 -0.000 0.000 0.243 86 N C -1.160 174.338 175.510 -0.021 0.000 0.987 86 N CA -0.522 52.519 53.050 -0.014 0.000 0.940 86 N CB 0.590 39.001 38.487 -0.127 0.000 1.122 86 N HN 0.438 nan 8.380 nan 0.000 0.509 87 M N 4.152 123.790 119.600 0.063 0.000 2.113 87 M HA 0.566 5.046 4.480 -0.000 0.000 0.352 87 M C -0.964 175.351 176.300 0.024 0.000 1.170 87 M CA -0.550 54.746 55.300 -0.007 0.000 1.053 87 M CB 0.987 33.607 32.600 0.034 0.000 1.601 87 M HN 0.540 nan 8.290 nan 0.000 0.459 88 A N 5.039 127.825 122.820 -0.056 0.000 2.305 88 A HA 0.822 5.142 4.320 -0.000 0.000 0.322 88 A C -1.304 176.191 177.584 -0.148 0.000 1.187 88 A CA -0.400 51.719 52.037 0.137 0.000 0.825 88 A CB 0.302 19.486 19.000 0.307 0.000 1.164 88 A HN 0.798 nan 8.150 nan 0.000 0.498 89 F N 0.178 120.212 119.950 0.138 0.000 2.654 89 F HA 0.568 5.095 4.527 -0.000 0.000 0.334 89 F C 0.405 176.265 175.800 0.101 0.000 1.078 89 F CA -0.676 57.377 58.000 0.089 0.000 0.986 89 F CB 2.018 41.046 39.000 0.046 0.000 1.362 89 F HN 0.511 nan 8.300 nan 0.000 0.498 90 K N 0.966 121.555 120.400 0.316 0.000 2.240 90 K HA 0.356 4.676 4.320 -0.000 0.000 0.271 90 K C -2.037 174.737 176.600 0.289 0.000 1.018 90 K CA -0.363 56.056 56.287 0.221 0.000 0.874 90 K CB 0.936 33.520 32.500 0.141 0.000 1.098 90 K HN 0.623 nan 8.250 nan 0.000 0.458 91 W N 5.384 126.694 121.300 0.017 0.000 3.132 91 W HA 0.310 4.970 4.660 -0.000 0.000 0.337 91 W C -0.711 175.789 176.519 -0.031 0.000 1.082 91 W CA -0.566 56.771 57.345 -0.014 0.000 1.242 91 W CB 0.941 30.383 29.460 -0.030 0.000 1.354 91 W HN 0.791 nan 8.180 nan 0.000 0.461 92 R N 4.092 124.267 120.500 -0.542 0.000 3.651 92 R HA -0.187 4.153 4.340 -0.000 0.000 0.292 92 R C 1.095 177.230 176.300 -0.275 0.000 1.161 92 R CA 1.370 57.138 56.100 -0.553 0.000 0.787 92 R CB -1.794 27.975 30.300 -0.886 0.000 1.249 92 R HN 1.600 nan 8.270 nan 0.000 0.476 93 G N -0.686 108.025 108.800 -0.148 0.000 2.189 93 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.267 93 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.267 93 G C 0.069 174.930 174.900 -0.066 0.000 0.975 93 G CA 1.091 46.141 45.100 -0.084 0.000 0.644 93 G HN 0.241 nan 8.290 nan 0.000 0.537 94 K N 0.179 120.535 120.400 -0.073 0.000 2.267 94 K HA 0.579 4.899 4.320 -0.000 0.000 0.246 94 K C -2.771 173.828 176.600 -0.001 0.000 0.954 94 K CA -2.335 53.918 56.287 -0.056 0.000 0.824 94 K CB 1.831 34.273 32.500 -0.097 0.000 1.167 94 K HN -0.069 nan 8.250 nan 0.000 0.431 95 P HA 0.165 nan 4.420 nan 0.000 0.271 95 P C -0.812 176.410 177.300 -0.129 0.000 1.220 95 P CA -0.450 62.623 63.100 -0.046 0.000 0.768 95 P CB 0.482 32.122 31.700 -0.099 0.000 0.848 96 L N 4.980 126.224 121.223 0.035 0.000 2.325 96 L HA 0.565 4.905 4.340 -0.000 0.000 0.281 96 L C -1.397 175.595 176.870 0.203 0.000 1.004 96 L CA -0.408 54.463 54.840 0.052 0.000 0.823 96 L CB 0.357 42.514 42.059 0.162 0.000 1.236 96 L HN 0.076 nan 8.230 nan 0.000 0.415 97 F N 4.982 124.973 119.950 0.068 0.000 2.408 97 F HA 0.592 5.119 4.527 -0.000 0.000 0.344 97 F C 0.034 175.891 175.800 0.095 0.000 1.112 97 F CA -1.047 57.008 58.000 0.091 0.000 1.096 97 F CB 1.725 40.755 39.000 0.050 0.000 1.129 97 F HN 0.097 nan 8.300 nan 0.000 0.486 98 V N 4.627 124.754 119.914 0.355 0.000 2.409 98 V HA 0.497 4.617 4.120 -0.000 0.000 0.290 98 V C -0.336 175.977 176.094 0.365 0.000 1.017 98 V CA -0.898 61.560 62.300 0.264 0.000 0.841 98 V CB 1.791 33.708 31.823 0.156 0.000 1.003 98 V HN 0.714 nan 8.190 nan 0.000 0.426 99 R N 2.673 123.415 120.500 0.404 0.000 2.534 99 R HA 0.479 4.819 4.340 -0.000 0.000 0.301 99 R C -0.832 175.635 176.300 0.278 0.000 0.961 99 R CA -0.694 55.605 56.100 0.332 0.000 0.871 99 R CB 1.321 31.758 30.300 0.228 0.000 1.170 99 R HN 0.901 nan 8.270 nan 0.000 0.446 100 H N 4.301 123.333 119.070 -0.063 0.000 2.782 100 H HA 0.233 4.789 4.556 -0.000 0.000 0.285 100 H C -0.354 174.768 175.328 -0.343 0.000 1.093 100 H CA -0.514 55.161 56.048 -0.621 0.000 1.410 100 H CB 0.533 29.938 29.762 -0.596 0.000 1.439 100 H HN 0.320 nan 8.280 nan 0.000 0.469 101 R N 2.913 123.340 120.500 -0.121 0.000 2.404 101 R HA 0.151 4.491 4.340 -0.000 0.000 0.291 101 R C 0.248 176.469 176.300 -0.131 0.000 1.025 101 R CA -0.582 55.465 56.100 -0.089 0.000 0.991 101 R CB 1.229 31.508 30.300 -0.035 0.000 1.053 101 R HN 0.632 nan 8.270 nan 0.000 0.479 102 T N -1.503 112.972 114.554 -0.131 0.000 2.816 102 T HA 0.097 4.447 4.350 -0.000 0.000 0.282 102 T C 1.233 175.881 174.700 -0.086 0.000 0.993 102 T CA -0.828 61.189 62.100 -0.139 0.000 0.994 102 T CB 1.274 70.066 68.868 -0.127 0.000 1.025 102 T HN 0.593 nan 8.240 nan 0.000 0.529 103 K N 0.401 120.755 120.400 -0.076 0.000 2.113 103 K HA -0.206 4.114 4.320 -0.000 0.000 0.208 103 K C 2.266 178.846 176.600 -0.032 0.000 1.047 103 K CA 1.637 57.896 56.287 -0.046 0.000 0.928 103 K CB -0.184 32.292 32.500 -0.041 0.000 0.716 103 K HN 0.706 nan 8.250 nan 0.000 0.446 104 K N 0.784 121.161 120.400 -0.038 0.000 2.026 104 K HA -0.187 4.133 4.320 -0.000 0.000 0.208 104 K C 1.722 178.311 176.600 -0.018 0.000 1.048 104 K CA 1.895 58.166 56.287 -0.027 0.000 0.929 104 K CB 0.026 32.506 32.500 -0.034 0.000 0.713 104 K HN 0.223 nan 8.250 nan 0.000 0.439 105 E N 0.463 120.649 120.200 -0.024 0.000 2.106 105 E HA -0.160 4.190 4.350 -0.000 0.000 0.192 105 E C 2.038 178.641 176.600 0.006 0.000 0.984 105 E CA 1.269 57.663 56.400 -0.010 0.000 0.806 105 E CB -0.081 29.607 29.700 -0.021 0.000 0.750 105 E HN 0.356 nan 8.360 nan 0.000 0.458 106 I N 1.613 122.184 120.570 0.002 0.000 2.163 106 I HA -0.279 3.891 4.170 -0.000 0.000 0.243 106 I C 1.752 177.883 176.117 0.022 0.000 1.085 106 I CA 1.113 62.423 61.300 0.018 0.000 1.347 106 I CB -0.274 37.734 38.000 0.012 0.000 1.044 106 I HN 0.023 nan 8.210 nan 0.000 0.408 107 D N 0.233 120.642 120.400 0.015 0.000 2.178 107 D HA -0.224 4.416 4.640 -0.000 0.000 0.201 107 D C 2.078 178.389 176.300 0.018 0.000 0.980 107 D CA 1.026 55.038 54.000 0.019 0.000 0.842 107 D CB -0.246 40.561 40.800 0.012 0.000 0.948 107 D HN 0.435 nan 8.370 nan 0.000 0.472 108 Q N 0.289 120.098 119.800 0.016 0.000 2.119 108 Q HA -0.135 4.205 4.340 -0.000 0.000 0.201 108 Q C 1.487 177.499 176.000 0.020 0.000 0.972 108 Q CA 0.985 56.802 55.803 0.023 0.000 0.847 108 Q CB 0.276 29.031 28.738 0.028 0.000 0.903 108 Q HN 0.070 nan 8.270 nan 0.000 0.433 109 E N 0.012 120.219 120.200 0.012 0.000 2.216 109 E HA -0.075 4.275 4.350 -0.000 0.000 0.192 109 E C 1.678 178.225 176.600 -0.088 0.000 0.988 109 E CA 0.916 57.306 56.400 -0.017 0.000 0.834 109 E CB -0.082 29.620 29.700 0.003 0.000 0.772 109 E HN 0.459 nan 8.360 nan 0.000 0.479 110 A N 1.078 123.870 122.820 -0.048 0.000 2.014 110 A HA 0.111 4.431 4.320 -0.000 0.000 0.218 110 A C 2.206 179.783 177.584 -0.012 0.000 1.163 110 A CA 1.295 53.308 52.037 -0.042 0.000 0.652 110 A CB -0.134 18.907 19.000 0.070 0.000 0.808 110 A HN 0.202 nan 8.150 nan 0.000 0.449 111 A N -0.610 122.209 122.820 -0.000 0.000 2.218 111 A HA 0.424 4.744 4.320 -0.000 0.000 0.209 111 A C 0.760 178.350 177.584 0.009 0.000 1.168 111 A CA 0.015 52.062 52.037 0.017 0.000 0.804 111 A CB -0.358 18.656 19.000 0.024 0.000 0.834 111 A HN 0.200 nan 8.150 nan 0.000 0.482 112 V N 1.985 121.888 119.914 -0.018 0.000 2.540 112 V HA -0.009 4.111 4.120 -0.000 0.000 0.297 112 V C 0.693 176.782 176.094 -0.008 0.000 1.024 112 V CA -0.125 62.167 62.300 -0.013 0.000 1.105 112 V CB 0.718 32.520 31.823 -0.035 0.000 0.938 112 V HN 0.427 nan 8.190 nan 0.000 0.482 113 E N 4.435 124.641 120.200 0.011 0.000 1.939 113 E HA 0.037 4.387 4.350 -0.000 0.000 0.259 113 E C 0.978 177.584 176.600 0.011 0.000 1.259 113 E CA 0.089 56.499 56.400 0.018 0.000 0.971 113 E CB 0.875 30.588 29.700 0.022 0.000 1.055 113 E HN 0.574 nan 8.360 nan 0.000 0.420 114 V N 3.315 123.240 119.914 0.019 0.000 2.332 114 V HA -0.313 3.807 4.120 -0.000 0.000 0.248 114 V C 2.346 178.454 176.094 0.023 0.000 1.055 114 V CA 2.247 64.561 62.300 0.022 0.000 1.038 114 V CB -0.636 31.222 31.823 0.058 0.000 0.651 114 V HN 0.649 nan 8.190 nan 0.000 0.450 115 S N -0.658 115.058 115.700 0.026 0.000 2.547 115 S HA -0.161 4.309 4.470 -0.000 0.000 0.235 115 S C 1.696 176.304 174.600 0.012 0.000 0.980 115 S CA 0.814 59.027 58.200 0.021 0.000 0.941 115 S CB -0.243 62.971 63.200 0.022 0.000 0.763 115 S HN 0.631 nan 8.310 nan 0.000 0.532 116 Q N 0.390 120.195 119.800 0.008 0.000 2.408 116 Q HA 0.362 4.702 4.340 -0.000 0.000 0.205 116 Q C 0.442 176.436 176.000 -0.010 0.000 0.919 116 Q CA 0.005 55.808 55.803 0.001 0.000 0.932 116 Q CB -0.131 28.609 28.738 0.004 0.000 1.058 116 Q HN 0.559 nan 8.270 nan 0.000 0.517 117 L N 1.228 122.443 121.223 -0.013 0.000 2.461 117 L HA 0.060 4.400 4.340 -0.000 0.000 0.272 117 L C 1.974 178.835 176.870 -0.015 0.000 1.197 117 L CA 0.066 54.892 54.840 -0.024 0.000 0.836 117 L CB 0.509 42.557 42.059 -0.017 0.000 1.105 117 L HN 0.041 nan 8.230 nan 0.000 0.477 118 R N 0.964 121.449 120.500 -0.024 0.000 2.075 118 R HA -0.116 4.224 4.340 -0.000 0.000 0.232 118 R C 0.059 176.361 176.300 0.004 0.000 1.126 118 R CA 1.320 57.412 56.100 -0.013 0.000 0.963 118 R CB 0.190 30.477 30.300 -0.023 0.000 0.858 118 R HN 0.650 nan 8.270 nan 0.000 0.435 119 D N 0.994 121.401 120.400 0.011 0.000 2.438 119 D HA 0.207 4.847 4.640 -0.000 0.000 0.257 119 D C -2.531 173.785 176.300 0.027 0.000 1.148 119 D CA -2.625 51.391 54.000 0.025 0.000 0.902 119 D CB 1.410 42.234 40.800 0.040 0.000 1.062 119 D HN 0.069 nan 8.370 nan 0.000 0.518 120 P HA 0.038 nan 4.420 nan 0.000 0.261 120 P C -0.708 176.619 177.300 0.045 0.000 1.203 120 P CA 0.208 63.327 63.100 0.031 0.000 0.767 120 P CB 0.505 32.224 31.700 0.030 0.000 0.785 121 Q N 1.318 121.150 119.800 0.053 0.000 2.327 121 Q HA 0.185 4.524 4.340 -0.000 0.000 0.265 121 Q C -0.738 175.315 176.000 0.089 0.000 0.993 121 Q CA -0.593 55.256 55.803 0.076 0.000 0.885 121 Q CB 2.021 30.801 28.738 0.070 0.000 1.379 121 Q HN 0.583 nan 8.270 nan 0.000 0.408 122 H N 1.579 120.673 119.070 0.039 0.000 2.615 122 H HA 0.003 4.559 4.556 -0.000 0.000 0.363 122 H C 0.344 175.705 175.328 0.055 0.000 1.148 122 H CA 0.942 57.016 56.048 0.043 0.000 1.401 122 H CB 1.504 31.288 29.762 0.037 0.000 1.461 122 H HN 0.871 nan 8.280 nan 0.000 0.588 123 D N 2.849 123.156 120.400 -0.156 0.000 2.149 123 D HA -0.147 4.493 4.640 -0.000 0.000 0.198 123 D C 1.869 178.278 176.300 0.181 0.000 0.990 123 D CA 1.081 55.094 54.000 0.022 0.000 0.839 123 D CB 0.038 40.806 40.800 -0.052 0.000 0.948 123 D HN 0.569 nan 8.370 nan 0.000 0.460 124 L N 0.111 121.555 121.223 0.369 0.000 2.610 124 L HA 0.044 4.384 4.340 -0.000 0.000 0.232 124 L C 1.586 178.556 176.870 0.165 0.000 1.149 124 L CA 0.641 55.633 54.840 0.253 0.000 0.872 124 L CB -0.453 41.738 42.059 0.219 0.000 0.992 124 L HN 0.296 nan 8.230 nan 0.000 0.447 125 E N -0.621 119.679 120.200 0.166 0.000 2.538 125 E HA 0.050 4.400 4.350 -0.000 0.000 0.207 125 E C 1.439 178.096 176.600 0.094 0.000 1.002 125 E CA -0.240 56.222 56.400 0.103 0.000 0.952 125 E CB 0.389 30.143 29.700 0.090 0.000 1.031 125 E HN 0.379 nan 8.360 nan 0.000 0.476 126 R N 0.666 121.240 120.500 0.123 0.000 2.446 126 R HA 0.206 4.546 4.340 -0.000 0.000 0.254 126 R C 0.263 176.670 176.300 0.179 0.000 0.918 126 R CA 0.384 56.562 56.100 0.130 0.000 1.069 126 R CB 1.713 32.092 30.300 0.131 0.000 1.194 126 R HN 0.143 nan 8.270 nan 0.000 0.534 127 V N -3.135 116.891 119.914 0.188 0.000 3.078 127 V HA 0.436 4.556 4.120 -0.000 0.000 0.311 127 V C 0.195 176.422 176.094 0.222 0.000 1.138 127 V CA -1.067 61.400 62.300 0.278 0.000 1.007 127 V CB 2.800 34.795 31.823 0.288 0.000 1.045 127 V HN -0.143 nan 8.190 nan 0.000 0.432 128 K N -0.019 120.574 120.400 0.321 0.000 2.190 128 K HA 0.348 4.668 4.320 -0.000 0.000 0.202 128 K C 0.337 177.096 176.600 0.265 0.000 1.045 128 K CA 0.384 56.827 56.287 0.260 0.000 0.976 128 K CB 0.298 32.977 32.500 0.300 0.000 0.849 128 K HN 0.609 nan 8.250 nan 0.000 0.468 129 K N 1.238 121.854 120.400 0.360 0.000 2.265 129 K HA 0.178 4.498 4.320 -0.000 0.000 0.267 129 K C -2.284 174.446 176.600 0.217 0.000 0.994 129 K CA -1.950 54.447 56.287 0.183 0.000 0.860 129 K CB 1.846 34.348 32.500 0.004 0.000 1.099 129 K HN -0.208 nan 8.250 nan 0.000 0.448 130 P HA -0.252 nan 4.420 nan 0.000 0.218 130 P C 0.756 178.089 177.300 0.055 0.000 1.146 130 P CA 1.203 64.365 63.100 0.103 0.000 0.813 130 P CB 0.257 31.998 31.700 0.069 0.000 0.778 131 E N -1.527 118.661 120.200 -0.019 0.000 2.502 131 E HA -0.115 4.235 4.350 -0.000 0.000 0.194 131 E C -0.379 175.958 176.600 -0.439 0.000 1.062 131 E CA 0.366 56.642 56.400 -0.208 0.000 0.867 131 E CB -0.388 29.152 29.700 -0.267 0.000 0.888 131 E HN 0.346 nan 8.360 nan 0.000 0.510 132 W N 0.397 121.759 121.300 0.103 0.000 2.781 132 W HA 0.465 5.125 4.660 -0.000 0.000 0.333 132 W C -1.080 175.541 176.519 0.170 0.000 1.047 132 W CA -0.971 56.450 57.345 0.127 0.000 1.236 132 W CB 1.930 31.504 29.460 0.191 0.000 1.394 132 W HN -0.254 nan 8.180 nan 0.000 0.466 133 V N 6.219 126.361 119.914 0.379 0.000 2.409 133 V HA 0.595 4.715 4.120 -0.000 0.000 0.291 133 V C -0.721 175.510 176.094 0.230 0.000 1.020 133 V CA -0.852 61.627 62.300 0.297 0.000 0.848 133 V CB 1.029 33.009 31.823 0.263 0.000 0.990 133 V HN 0.474 nan 8.190 nan 0.000 0.430 134 I N 7.877 128.512 120.570 0.107 0.000 2.389 134 I HA 0.538 4.708 4.170 -0.000 0.000 0.288 134 I C -0.720 175.430 176.117 0.055 0.000 0.999 134 I CA -0.390 60.885 61.300 -0.042 0.000 1.129 134 I CB 1.562 39.239 38.000 -0.538 0.000 1.288 134 I HN 0.414 nan 8.210 nan 0.000 0.444 135 L N 5.832 127.094 121.223 0.065 0.000 2.359 135 L HA 0.590 4.930 4.340 -0.000 0.000 0.256 135 L C -0.762 176.036 176.870 -0.121 0.000 1.026 135 L CA -1.087 53.752 54.840 -0.001 0.000 0.828 135 L CB 2.215 44.258 42.059 -0.027 0.000 1.406 135 L HN 0.289 nan 8.230 nan 0.000 0.413 136 I N 1.274 121.752 120.570 -0.153 0.000 2.371 136 I HA 0.152 4.322 4.170 -0.000 0.000 0.290 136 I C 1.241 177.052 176.117 -0.510 0.000 1.028 136 I CA 0.007 61.177 61.300 -0.216 0.000 1.345 136 I CB 0.936 38.889 38.000 -0.078 0.000 1.407 136 I HN 0.781 nan 8.210 nan 0.000 0.501 137 G N 6.203 114.495 108.800 -0.846 0.000 3.325 137 G HA2 0.275 4.235 3.960 -0.000 0.000 0.242 137 G HA3 0.275 4.235 3.960 -0.000 0.000 0.242 137 G C 0.064 174.675 174.900 -0.481 0.000 1.120 137 G CA 0.026 44.414 45.100 -1.187 0.000 1.778 137 G HN 0.372 nan 8.290 nan 0.000 0.610 138 V N 0.567 120.278 119.914 -0.339 0.000 2.409 138 V HA 0.177 4.297 4.120 -0.000 0.000 0.290 138 V C 0.315 176.326 176.094 -0.138 0.000 1.017 138 V CA -1.441 60.752 62.300 -0.178 0.000 0.841 138 V CB 1.320 33.066 31.823 -0.129 0.000 1.003 138 V HN 0.366 nan 8.190 nan 0.000 0.426 139 C N 5.088 124.351 119.300 -0.061 0.000 2.648 139 C HA 0.179 4.639 4.460 -0.000 0.000 0.419 139 C C 2.152 177.203 174.990 0.101 0.000 1.352 139 C CA 0.632 59.680 59.018 0.050 0.000 1.816 139 C CB 0.191 28.031 27.740 0.166 0.000 2.598 139 C HN 1.054 nan 8.230 nan 0.000 0.598 140 T N 2.038 116.687 114.554 0.158 0.000 3.051 140 T HA -0.145 4.205 4.350 -0.000 0.000 0.269 140 T C 1.505 176.299 174.700 0.156 0.000 1.127 140 T CA 1.711 63.890 62.100 0.132 0.000 1.107 140 T CB -0.503 68.449 68.868 0.140 0.000 0.898 140 T HN 0.939 nan 8.240 nan 0.000 0.517 141 H N 1.415 120.536 119.070 0.085 0.000 2.281 141 H HA 0.211 4.767 4.556 -0.000 0.000 0.310 141 H C 0.990 176.328 175.328 0.017 0.000 1.052 141 H CA 1.024 57.097 56.048 0.042 0.000 1.331 141 H CB -0.003 29.791 29.762 0.054 0.000 1.419 141 H HN 0.299 nan 8.280 nan 0.000 0.518 142 L N -0.002 121.194 121.223 -0.045 0.000 3.289 142 L HA 0.268 4.608 4.340 -0.000 0.000 0.291 142 L C 0.956 177.827 176.870 0.003 0.000 1.279 142 L CA 0.396 55.172 54.840 -0.107 0.000 1.025 142 L CB 1.474 43.433 42.059 -0.166 0.000 1.413 142 L HN 0.715 nan 8.230 nan 0.000 0.593 143 G N -0.410 108.405 108.800 0.024 0.000 2.159 143 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.256 143 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.256 143 G C 0.462 175.370 174.900 0.014 0.000 0.977 143 G CA 0.152 45.256 45.100 0.007 0.000 0.652 143 G HN 0.390 nan 8.290 nan 0.000 0.531 144 c N -0.591 118.038 118.600 0.048 0.000 2.633 144 c HA 0.540 5.110 4.570 -0.000 0.000 0.345 144 c C 1.313 175.418 174.090 0.024 0.000 1.384 144 c CA -0.177 56.175 56.329 0.038 0.000 2.418 144 c CB 1.114 43.653 42.510 0.049 0.000 2.425 144 c HN 0.439 nan 8.230 nan 0.000 0.705 145 V N 3.327 123.262 119.914 0.035 0.000 2.370 145 V HA 0.280 4.400 4.120 -0.000 0.000 0.283 145 V C -2.137 174.034 176.094 0.129 0.000 1.023 145 V CA -1.104 61.231 62.300 0.058 0.000 0.857 145 V CB 1.132 33.006 31.823 0.085 0.000 0.985 145 V HN 0.764 nan 8.190 nan 0.000 0.443 146 P HA 0.263 nan 4.420 nan 0.000 0.271 146 P C -0.321 177.167 177.300 0.313 0.000 1.216 146 P CA -0.051 63.184 63.100 0.225 0.000 0.771 146 P CB 0.496 32.279 31.700 0.137 0.000 0.864 147 I N 2.096 122.823 120.570 0.262 0.000 2.371 147 I HA 0.237 4.407 4.170 -0.000 0.000 0.290 147 I C 0.923 177.155 176.117 0.192 0.000 1.028 147 I CA -0.754 60.664 61.300 0.198 0.000 1.345 147 I CB 0.886 38.992 38.000 0.175 0.000 1.407 147 I HN 0.374 nan 8.210 nan 0.000 0.501 148 A N 6.231 129.083 122.820 0.053 0.000 2.540 148 A HA 0.052 4.372 4.320 -0.000 0.000 0.239 148 A C 0.887 178.415 177.584 -0.094 0.000 1.061 148 A CA -0.008 51.985 52.037 -0.074 0.000 0.758 148 A CB -0.169 18.731 19.000 -0.166 0.000 0.991 148 A HN 0.954 nan 8.150 nan 0.000 0.502 149 N N -1.213 117.369 118.700 -0.197 0.000 2.725 149 N HA -0.197 4.543 4.740 -0.000 0.000 0.251 149 N C -0.086 175.387 175.510 -0.061 0.000 1.031 149 N CA 1.125 54.093 53.050 -0.136 0.000 0.720 149 N CB -1.359 37.060 38.487 -0.113 0.000 0.930 149 N HN 1.259 nan 8.380 nan 0.000 0.543 150 A N -0.769 122.045 122.820 -0.011 0.000 2.479 150 A HA 0.947 5.267 4.320 -0.000 0.000 0.296 150 A C 0.706 178.315 177.584 0.043 0.000 1.121 150 A CA 0.240 52.281 52.037 0.006 0.000 0.743 150 A CB 1.923 20.957 19.000 0.058 0.000 1.323 150 A HN 1.121 nan 8.150 nan 0.000 0.415 151 G N 0.109 108.864 108.800 -0.076 0.000 2.655 151 G HA2 0.020 3.980 3.960 -0.000 0.000 0.680 151 G HA3 0.020 3.980 3.960 -0.000 0.000 0.680 151 G C -0.341 174.630 174.900 0.118 0.000 1.302 151 G CA 0.169 45.286 45.100 0.029 0.000 0.872 151 G HN 0.698 nan 8.290 nan 0.000 0.540 152 D N -0.429 120.122 120.400 0.251 0.000 2.363 152 D HA 0.142 4.782 4.640 -0.000 0.000 0.220 152 D C 1.483 177.428 176.300 -0.592 0.000 0.994 152 D CA 1.035 54.864 54.000 -0.284 0.000 0.890 152 D CB -0.074 40.355 40.800 -0.617 0.000 0.906 152 D HN 0.301 nan 8.370 nan 0.000 0.530 153 F N -0.723 119.294 119.950 0.112 0.000 2.698 153 F HA 0.313 4.840 4.527 -0.000 0.000 0.304 153 F C 1.602 177.422 175.800 0.033 0.000 1.108 153 F CA -0.443 57.600 58.000 0.072 0.000 1.263 153 F CB 0.494 39.554 39.000 0.100 0.000 1.013 153 F HN -0.112 nan 8.300 nan 0.000 0.532 154 G N 0.965 109.820 108.800 0.091 0.000 2.283 154 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.280 154 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.280 154 G C 0.881 175.757 174.900 -0.041 0.000 1.029 154 G CA 0.463 45.569 45.100 0.009 0.000 0.840 154 G HN 0.707 nan 8.290 nan 0.000 0.505 155 G N -1.197 107.584 108.800 -0.030 0.000 2.449 155 G HA2 0.574 4.534 3.960 -0.000 0.000 0.192 155 G HA3 0.574 4.534 3.960 -0.000 0.000 0.192 155 G C -0.172 174.399 174.900 -0.549 0.000 1.776 155 G CA 0.037 44.965 45.100 -0.288 0.000 0.699 155 G HN 0.496 nan 8.290 nan 0.000 0.745 156 Y N -1.546 118.906 120.300 0.253 0.000 2.581 156 Y HA 0.670 5.220 4.550 -0.000 0.000 0.345 156 Y C -1.557 174.568 175.900 0.374 0.000 1.036 156 Y CA -1.134 57.126 58.100 0.265 0.000 1.042 156 Y CB 2.389 40.992 38.460 0.239 0.000 1.289 156 Y HN 0.367 nan 8.280 nan 0.000 0.471 157 Y N 1.389 121.870 120.300 0.301 0.000 2.361 157 Y HA 0.537 5.087 4.550 -0.000 0.000 0.328 157 Y C -1.413 174.579 175.900 0.154 0.000 1.044 157 Y CA -1.563 56.600 58.100 0.104 0.000 1.085 157 Y CB 1.291 39.688 38.460 -0.105 0.000 1.194 157 Y HN 0.890 nan 8.280 nan 0.000 0.438 158 C N 10.261 129.357 119.300 -0.340 0.000 2.265 158 C HA 0.443 4.903 4.460 -0.000 0.000 0.332 158 C C -1.171 173.395 174.990 -0.707 0.000 1.248 158 C CA -2.003 56.850 59.018 -0.274 0.000 1.727 158 C CB 0.320 28.083 27.740 0.039 0.000 2.348 158 C HN 0.810 nan 8.230 nan 0.000 0.519 159 P HA -0.016 nan 4.420 nan 0.000 0.226 159 P C 1.461 178.622 177.300 -0.232 0.000 1.153 159 P CA 1.139 64.041 63.100 -0.331 0.000 0.777 159 P CB -0.125 31.556 31.700 -0.032 0.000 0.794 160 c N -0.787 117.668 118.600 -0.242 0.000 2.413 160 c HA -0.091 4.479 4.570 -0.000 0.000 0.276 160 c C 1.790 175.395 174.090 -0.809 0.000 1.248 160 c CA 1.218 57.293 56.329 -0.423 0.000 1.742 160 c CB -2.182 40.155 42.510 -0.289 0.000 2.017 160 c HN 0.410 nan 8.230 nan 0.000 0.481 161 H N -1.830 117.238 119.070 -0.004 0.000 3.124 161 H HA 0.384 4.940 4.556 -0.000 0.000 0.250 161 H C 1.083 176.389 175.328 -0.036 0.000 1.184 161 H CA 0.527 56.579 56.048 0.006 0.000 1.013 161 H CB -0.117 29.676 29.762 0.050 0.000 1.891 161 H HN 0.365 nan 8.280 nan 0.000 0.687 162 G N 1.082 109.852 108.800 -0.051 0.000 2.248 162 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.252 162 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.252 162 G C -0.242 174.690 174.900 0.053 0.000 1.085 162 G CA 0.115 45.228 45.100 0.022 0.000 0.845 162 G HN 0.279 nan 8.290 nan 0.000 0.494 163 S N 1.031 116.633 115.700 -0.164 0.000 2.439 163 S HA 0.411 4.881 4.470 -0.000 0.000 0.282 163 S C 0.259 174.778 174.600 -0.135 0.000 1.170 163 S CA -0.391 57.717 58.200 -0.152 0.000 1.054 163 S CB 0.334 63.432 63.200 -0.171 0.000 0.956 163 S HN 0.439 nan 8.310 nan 0.000 0.490 164 H N 3.058 122.064 119.070 -0.106 0.000 2.519 164 H HA 0.318 4.874 4.556 -0.000 0.000 0.316 164 H C -0.996 174.267 175.328 -0.108 0.000 1.065 164 H CA -0.222 55.912 56.048 0.144 0.000 1.264 164 H CB 0.817 30.798 29.762 0.366 0.000 1.413 164 H HN 0.529 nan 8.280 nan 0.000 0.465 165 Y N 1.176 121.678 120.300 0.336 0.000 2.549 165 Y HA 0.095 4.645 4.550 -0.000 0.000 0.339 165 Y C 0.570 176.629 175.900 0.266 0.000 1.053 165 Y CA -0.984 57.267 58.100 0.252 0.000 1.105 165 Y CB 1.214 39.875 38.460 0.336 0.000 1.258 165 Y HN 0.679 nan 8.280 nan 0.000 0.478 166 D N -0.025 120.574 120.400 0.332 0.000 2.511 166 D HA 0.402 5.042 4.640 -0.000 0.000 0.276 166 D C 0.651 177.092 176.300 0.236 0.000 1.220 166 D CA -0.472 53.678 54.000 0.251 0.000 1.077 166 D CB 0.500 41.380 40.800 0.132 0.000 1.126 166 D HN 0.534 nan 8.370 nan 0.000 0.583 167 A N -0.916 121.986 122.820 0.137 0.000 2.239 167 A HA 0.021 4.341 4.320 -0.000 0.000 0.209 167 A C 1.869 179.565 177.584 0.185 0.000 1.171 167 A CA 0.973 53.067 52.037 0.094 0.000 0.768 167 A CB -0.755 18.265 19.000 0.033 0.000 0.790 167 A HN 0.376 nan 8.150 nan 0.000 0.478 168 S N -1.911 113.906 115.700 0.196 0.000 2.524 168 S HA 0.371 4.841 4.470 -0.000 0.000 0.215 168 S C 1.312 176.047 174.600 0.225 0.000 0.986 168 S CA 1.132 59.443 58.200 0.186 0.000 0.911 168 S CB -0.082 63.189 63.200 0.117 0.000 0.805 168 S HN 1.617 nan 8.310 nan 0.000 0.501 169 G N 1.456 110.439 108.800 0.306 0.000 2.157 169 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.239 169 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.239 169 G C -0.006 175.048 174.900 0.256 0.000 0.982 169 G CA -0.274 44.976 45.100 0.250 0.000 0.650 169 G HN 0.495 nan 8.290 nan 0.000 0.527 170 R N -0.374 120.281 120.500 0.257 0.000 2.441 170 R HA 0.536 4.876 4.340 -0.000 0.000 0.284 170 R C 0.266 176.706 176.300 0.234 0.000 1.070 170 R CA -0.773 55.452 56.100 0.208 0.000 1.047 170 R CB 1.017 31.368 30.300 0.085 0.000 1.016 170 R HN 0.207 nan 8.270 nan 0.000 0.477 171 I N 2.747 123.408 120.570 0.151 0.000 2.471 171 I HA -0.003 4.166 4.170 -0.000 0.000 0.286 171 I C 0.715 176.719 176.117 -0.188 0.000 1.079 171 I CA 0.504 61.747 61.300 -0.095 0.000 1.398 171 I CB 0.501 38.450 38.000 -0.084 0.000 1.403 171 I HN 0.580 nan 8.210 nan 0.000 0.530 172 R N 5.473 125.780 120.500 -0.321 0.000 2.492 172 R HA 0.315 4.655 4.340 -0.000 0.000 0.219 172 R C 0.059 176.195 176.300 -0.272 0.000 0.886 172 R CA -0.053 55.775 56.100 -0.454 0.000 1.003 172 R CB 0.208 29.796 30.300 -1.187 0.000 1.345 172 R HN 0.525 nan 8.270 nan 0.000 0.631 173 K N -0.299 120.009 120.400 -0.154 0.000 2.551 173 K HA 0.449 4.769 4.320 -0.000 0.000 0.269 173 K C -0.840 175.752 176.600 -0.012 0.000 0.949 173 K CA 0.174 56.437 56.287 -0.040 0.000 0.849 173 K CB 2.198 34.691 32.500 -0.011 0.000 1.411 173 K HN 0.174 nan 8.250 nan 0.000 0.432 174 G N 2.221 111.016 108.800 -0.008 0.000 2.610 174 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.304 174 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.304 174 G C -2.437 172.392 174.900 -0.119 0.000 1.309 174 G CA -0.473 44.612 45.100 -0.025 0.000 0.906 174 G HN 0.459 nan 8.290 nan 0.000 0.521 175 P HA 0.402 nan 4.420 nan 0.000 0.240 175 P C 1.016 178.146 177.300 -0.283 0.000 1.190 175 P CA 1.094 63.992 63.100 -0.336 0.000 0.781 175 P CB 0.195 31.491 31.700 -0.673 0.000 0.931 176 A N 2.327 125.019 122.820 -0.214 0.000 2.566 176 A HA 0.134 4.454 4.320 -0.000 0.000 0.245 176 A C -0.969 176.635 177.584 0.034 0.000 1.056 176 A CA -0.516 51.529 52.037 0.013 0.000 0.757 176 A CB -0.319 18.724 19.000 0.073 0.000 0.979 176 A HN 0.119 nan 8.150 nan 0.000 0.508 177 P HA 0.042 nan 4.420 nan 0.000 0.219 177 P C 0.148 177.484 177.300 0.060 0.000 1.154 177 P CA 0.991 64.129 63.100 0.062 0.000 0.826 177 P CB 0.132 31.874 31.700 0.070 0.000 0.795 178 L N -1.337 119.941 121.223 0.090 0.000 2.257 178 L HA 0.425 4.765 4.340 -0.000 0.000 0.257 178 L C 0.178 177.137 176.870 0.148 0.000 1.033 178 L CA -1.384 53.511 54.840 0.091 0.000 0.835 178 L CB 0.883 42.984 42.059 0.069 0.000 1.398 178 L HN -0.271 nan 8.230 nan 0.000 0.429 179 N N 0.958 119.735 118.700 0.128 0.000 2.508 179 N HA 0.323 5.062 4.740 -0.000 0.000 0.264 179 N C -0.450 175.119 175.510 0.099 0.000 1.216 179 N CA -0.322 52.825 53.050 0.161 0.000 0.943 179 N CB 0.629 39.185 38.487 0.115 0.000 1.113 179 N HN 0.380 nan 8.380 nan 0.000 0.447 180 L N 0.568 121.805 121.223 0.023 0.000 2.514 180 L HA -0.024 4.316 4.340 -0.000 0.000 0.280 180 L C 1.330 178.178 176.870 -0.037 0.000 1.223 180 L CA 0.346 55.119 54.840 -0.112 0.000 0.864 180 L CB 0.119 41.987 42.059 -0.319 0.000 1.118 180 L HN 0.465 nan 8.230 nan 0.000 0.494 181 E N 2.060 122.238 120.200 -0.037 0.000 2.344 181 E HA 0.138 4.488 4.350 -0.000 0.000 0.270 181 E C -1.040 175.580 176.600 0.034 0.000 1.021 181 E CA -0.592 55.814 56.400 0.009 0.000 0.887 181 E CB 1.098 30.806 29.700 0.014 0.000 0.997 181 E HN 0.306 nan 8.360 nan 0.000 0.429 182 V N 8.382 128.337 119.914 0.069 0.000 2.408 182 V HA 0.195 4.315 4.120 -0.000 0.000 0.267 182 V C -1.668 174.502 176.094 0.127 0.000 1.047 182 V CA -1.289 61.081 62.300 0.117 0.000 0.937 182 V CB 0.663 32.560 31.823 0.123 0.000 0.999 182 V HN 0.728 nan 8.190 nan 0.000 0.472 183 P HA 0.135 nan 4.420 nan 0.000 0.274 183 P C -0.164 177.227 177.300 0.152 0.000 1.246 183 P CA -0.301 62.903 63.100 0.173 0.000 0.795 183 P CB 0.808 32.572 31.700 0.106 0.000 1.006 184 S N 1.023 116.784 115.700 0.101 0.000 2.481 184 S HA 0.393 4.863 4.470 -0.000 0.000 0.276 184 S C -0.575 174.027 174.600 0.004 0.000 1.247 184 S CA -0.143 58.061 58.200 0.007 0.000 1.053 184 S CB -1.080 62.135 63.200 0.024 0.000 0.925 184 S HN 0.439 nan 8.310 nan 0.000 0.491 185 Y N 1.490 121.700 120.300 -0.151 0.000 2.670 185 Y HA 0.788 5.338 4.550 -0.000 0.000 0.334 185 Y C -0.967 174.781 175.900 -0.253 0.000 1.185 185 Y CA -1.303 56.644 58.100 -0.255 0.000 1.053 185 Y CB 0.941 39.179 38.460 -0.369 0.000 1.298 185 Y HN 0.612 nan 8.280 nan 0.000 0.459 186 E N 1.012 121.134 120.200 -0.130 0.000 2.390 186 E HA 0.507 4.857 4.350 -0.000 0.000 0.280 186 E C -2.314 174.130 176.600 -0.260 0.000 0.992 186 E CA -0.918 55.385 56.400 -0.163 0.000 0.790 186 E CB 1.932 31.580 29.700 -0.086 0.000 1.248 186 E HN 0.485 nan 8.360 nan 0.000 0.447 187 F N 1.641 121.600 119.950 0.016 0.000 2.405 187 F HA 0.249 4.776 4.527 -0.000 0.000 0.355 187 F C 1.464 177.239 175.800 -0.042 0.000 1.121 187 F CA -0.307 57.671 58.000 -0.035 0.000 1.112 187 F CB 1.965 40.946 39.000 -0.032 0.000 1.126 187 F HN 0.652 nan 8.300 nan 0.000 0.481 188 T N -2.024 112.576 114.554 0.077 0.000 3.081 188 T HA 0.202 4.552 4.350 -0.000 0.000 0.255 188 T C 0.505 175.230 174.700 0.042 0.000 1.113 188 T CA 0.588 62.709 62.100 0.034 0.000 1.082 188 T CB -0.242 68.618 68.868 -0.013 0.000 0.939 188 T HN 0.573 nan 8.240 nan 0.000 0.506 189 S N 0.893 116.632 115.700 0.066 0.000 2.671 189 S HA 0.262 4.732 4.470 -0.000 0.000 0.270 189 S C -0.334 174.287 174.600 0.034 0.000 1.166 189 S CA -0.183 58.040 58.200 0.039 0.000 0.868 189 S CB 0.630 63.840 63.200 0.016 0.000 1.190 189 S HN 0.139 nan 8.310 nan 0.000 0.494 190 D N 0.875 121.281 120.400 0.009 0.000 2.264 190 D HA -0.085 4.555 4.640 -0.000 0.000 0.208 190 D C 0.997 177.298 176.300 0.000 0.000 0.966 190 D CA 1.677 55.675 54.000 -0.004 0.000 0.864 190 D CB -0.477 40.328 40.800 0.008 0.000 0.933 190 D HN 0.722 nan 8.370 nan 0.000 0.499 191 D N -1.237 119.164 120.400 0.001 0.000 2.423 191 D HA -0.022 4.618 4.640 -0.000 0.000 0.208 191 D C 0.459 176.727 176.300 -0.053 0.000 1.068 191 D CA -0.138 53.855 54.000 -0.012 0.000 0.860 191 D CB 0.187 40.988 40.800 0.002 0.000 0.992 191 D HN 0.045 nan 8.370 nan 0.000 0.504 192 M N 1.561 121.140 119.600 -0.035 0.000 2.436 192 M HA 0.400 4.880 4.480 -0.000 0.000 0.331 192 M C -0.794 175.464 176.300 -0.070 0.000 1.135 192 M CA -1.067 54.188 55.300 -0.076 0.000 0.987 192 M CB 2.588 35.149 32.600 -0.067 0.000 1.687 192 M HN -0.185 nan 8.290 nan 0.000 0.445 193 V N 5.157 124.935 119.914 -0.226 0.000 2.531 193 V HA 0.573 4.693 4.120 -0.000 0.000 0.301 193 V C -1.033 174.830 176.094 -0.385 0.000 1.034 193 V CA -0.569 61.491 62.300 -0.401 0.000 0.865 193 V CB 1.927 33.346 31.823 -0.675 0.000 0.995 193 V HN 0.764 nan 8.190 nan 0.000 0.424 194 I N 7.371 127.739 120.570 -0.337 0.000 2.328 194 I HA 0.402 4.572 4.170 -0.000 0.000 0.287 194 I C -0.529 175.406 176.117 -0.302 0.000 1.012 194 I CA -0.696 60.435 61.300 -0.282 0.000 1.195 194 I CB 1.748 39.642 38.000 -0.177 0.000 1.350 194 I HN 0.275 nan 8.210 nan 0.000 0.464 195 V N 5.980 125.643 119.914 -0.419 0.000 2.370 195 V HA 0.899 5.019 4.120 -0.000 0.000 0.279 195 V C 0.560 176.352 176.094 -0.503 0.000 1.029 195 V CA -0.138 61.861 62.300 -0.503 0.000 0.870 195 V CB 0.822 32.170 31.823 -0.793 0.000 0.984 195 V HN 1.060 nan 8.190 nan 0.000 0.451 196 G N 0.000 108.669 108.800 -0.219 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 45.167 45.100 0.112 0.000 0.502 196 G HN 0.000 nan 8.290 nan 0.000 0.925