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 1sqq_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 0.000 174.600 174.600 0.000 0.000 1.055 1 S CA 0.000 58.189 58.200 -0.019 0.000 1.107 1 S CB 0.000 63.214 63.200 0.023 0.000 0.593 2 H N 1.563 120.635 119.070 0.003 0.000 2.556 2 H HA 0.197 4.753 4.556 -0.000 0.000 0.268 2 H C 1.428 176.759 175.328 0.005 0.000 0.996 2 H CA 1.451 57.501 56.048 0.004 0.000 1.157 2 H CB -0.620 29.144 29.762 0.004 0.000 1.355 2 H HN 0.527 nan 8.280 nan 0.000 0.597 3 T N -1.562 112.739 114.554 -0.422 0.000 3.113 3 T HA -0.046 4.304 4.350 -0.000 0.000 0.256 3 T C 0.903 175.529 174.700 -0.124 0.000 1.131 3 T CA 0.377 62.293 62.100 -0.307 0.000 1.074 3 T CB -0.029 68.663 68.868 -0.294 0.000 0.944 3 T HN 0.176 nan 8.240 nan 0.000 0.516 4 D N 1.090 121.444 120.400 -0.076 0.000 2.363 4 D HA 0.179 4.819 4.640 -0.000 0.000 0.226 4 D C 0.267 176.557 176.300 -0.016 0.000 1.020 4 D CA 0.142 54.121 54.000 -0.035 0.000 0.892 4 D CB -0.048 40.741 40.800 -0.019 0.000 0.900 4 D HN 0.468 nan 8.370 nan 0.000 0.531 5 I N 1.522 122.086 120.570 -0.010 0.000 2.312 5 I HA 0.065 4.235 4.170 -0.000 0.000 0.291 5 I C 0.625 176.748 176.117 0.011 0.000 1.031 5 I CA -0.051 61.257 61.300 0.013 0.000 1.293 5 I CB 0.671 38.696 38.000 0.043 0.000 1.403 5 I HN -0.434 nan 8.210 nan 0.000 0.484 6 K N 4.838 125.245 120.400 0.011 0.000 2.221 6 K HA 0.610 4.930 4.320 -0.000 0.000 0.243 6 K C -0.975 175.643 176.600 0.029 0.000 0.968 6 K CA -0.948 55.350 56.287 0.017 0.000 0.846 6 K CB 2.580 35.086 32.500 0.009 0.000 1.141 6 K HN 0.193 nan 8.250 nan 0.000 0.434 7 V N 3.473 123.417 119.914 0.049 0.000 2.530 7 V HA 0.123 4.243 4.120 -0.000 0.000 0.282 7 V C -1.911 174.211 176.094 0.046 0.000 1.048 7 V CA -1.490 60.857 62.300 0.079 0.000 0.997 7 V CB 0.500 32.407 31.823 0.140 0.000 0.987 7 V HN 0.698 nan 8.190 nan 0.000 0.477 8 P HA 0.022 nan 4.420 nan 0.000 0.269 8 P C -0.543 176.647 177.300 -0.183 0.000 1.205 8 P CA -0.130 62.883 63.100 -0.145 0.000 0.780 8 P CB 0.278 31.813 31.700 -0.274 0.000 0.858 9 D N 0.400 120.705 120.400 -0.158 0.000 2.351 9 D HA 0.086 4.726 4.640 -0.000 0.000 0.251 9 D C -0.443 175.761 176.300 -0.159 0.000 1.137 9 D CA 0.052 54.014 54.000 -0.064 0.000 0.879 9 D CB 0.092 40.878 40.800 -0.023 0.000 1.181 9 D HN 0.190 nan 8.370 nan 0.000 0.448 10 F N 1.562 121.568 119.950 0.093 0.000 2.668 10 F HA 0.129 4.656 4.527 -0.000 0.000 0.301 10 F C 2.196 178.101 175.800 0.174 0.000 1.106 10 F CA -0.325 57.782 58.000 0.178 0.000 1.289 10 F CB 0.398 39.461 39.000 0.105 0.000 1.006 10 F HN 0.279 nan 8.300 nan 0.000 0.535 11 S N 0.044 115.874 115.700 0.216 0.000 2.387 11 S HA -0.227 4.243 4.470 -0.000 0.000 0.230 11 S C 1.589 176.229 174.600 0.067 0.000 1.035 11 S CA 1.655 59.927 58.200 0.121 0.000 1.014 11 S CB -0.188 63.047 63.200 0.059 0.000 0.836 11 S HN 0.379 nan 8.310 nan 0.000 0.466 12 D N 0.093 120.496 120.400 0.005 0.000 2.149 12 D HA -0.086 4.554 4.640 -0.000 0.000 0.198 12 D C 1.423 177.583 176.300 -0.233 0.000 0.990 12 D CA 1.235 55.114 54.000 -0.202 0.000 0.839 12 D CB -0.159 40.365 40.800 -0.459 0.000 0.948 12 D HN 0.561 nan 8.370 nan 0.000 0.460 13 Y N -0.045 120.313 120.300 0.096 0.000 2.436 13 Y HA 0.203 4.753 4.550 -0.000 0.000 0.288 13 Y C 0.988 176.921 175.900 0.055 0.000 1.112 13 Y CA -0.104 58.054 58.100 0.096 0.000 1.220 13 Y CB 0.101 38.668 38.460 0.179 0.000 1.073 13 Y HN -0.343 nan 8.280 nan 0.000 0.552 14 R N 2.560 123.185 120.500 0.208 0.000 2.538 14 R HA 0.027 4.367 4.340 -0.000 0.000 0.282 14 R C 0.231 176.556 176.300 0.042 0.000 1.009 14 R CA 0.035 56.195 56.100 0.100 0.000 1.063 14 R CB 0.337 30.690 30.300 0.088 0.000 0.945 14 R HN 0.264 nan 8.270 nan 0.000 0.414 15 R N 3.940 124.444 120.500 0.007 0.000 2.861 15 R HA -0.059 4.281 4.340 -0.000 0.000 0.268 15 R C -1.499 174.782 176.300 -0.032 0.000 1.027 15 R CA -1.110 54.970 56.100 -0.033 0.000 1.163 15 R CB -0.136 30.126 30.300 -0.064 0.000 1.060 15 R HN 0.431 nan 8.270 nan 0.000 0.483 16 P HA -0.109 nan 4.420 nan 0.000 0.216 16 P C 0.221 177.502 177.300 -0.033 0.000 1.153 16 P CA 1.220 64.297 63.100 -0.038 0.000 0.844 16 P CB 0.164 31.833 31.700 -0.050 0.000 0.787 17 E N -0.974 119.200 120.200 -0.043 0.000 2.463 17 E HA -0.027 4.323 4.350 -0.000 0.000 0.201 17 E C 0.094 176.680 176.600 -0.023 0.000 1.045 17 E CA 0.489 56.869 56.400 -0.034 0.000 0.872 17 E CB -0.258 29.416 29.700 -0.044 0.000 0.797 17 E HN 0.061 nan 8.360 nan 0.000 0.538 18 V N 1.454 121.356 119.914 -0.019 0.000 2.405 18 V HA 0.166 4.286 4.120 -0.000 0.000 0.253 18 V C 0.161 176.256 176.094 0.001 0.000 0.963 18 V CA -0.012 62.282 62.300 -0.010 0.000 1.003 18 V CB 0.512 32.326 31.823 -0.015 0.000 1.251 18 V HN 0.236 nan 8.190 nan 0.000 0.520 19 L N -0.553 120.671 121.223 0.002 0.000 2.840 19 L HA 0.450 4.790 4.340 -0.000 0.000 0.249 19 L C 0.200 177.077 176.870 0.011 0.000 1.119 19 L CA 0.281 55.127 54.840 0.010 0.000 0.930 19 L CB 0.865 42.926 42.059 0.003 0.000 1.295 19 L HN 0.382 nan 8.230 nan 0.000 0.534 20 D N -0.312 120.092 120.400 0.006 0.000 2.359 20 D HA 0.167 4.807 4.640 -0.000 0.000 0.230 20 D C 1.039 177.345 176.300 0.009 0.000 1.118 20 D CA 0.108 54.111 54.000 0.007 0.000 0.844 20 D CB 1.864 42.666 40.800 0.002 0.000 1.059 20 D HN -0.095 nan 8.370 nan 0.000 0.493 21 S N 1.164 116.871 115.700 0.012 0.000 2.400 21 S HA -0.200 4.270 4.470 -0.000 0.000 0.232 21 S C 1.991 176.596 174.600 0.009 0.000 1.025 21 S CA 1.418 59.626 58.200 0.013 0.000 0.993 21 S CB -0.117 63.092 63.200 0.015 0.000 0.808 21 S HN 0.698 nan 8.310 nan 0.000 0.478 22 T N -0.084 114.474 114.554 0.007 0.000 2.995 22 T HA 0.062 4.411 4.350 -0.000 0.000 0.269 22 T C 0.459 175.161 174.700 0.003 0.000 1.091 22 T CA 0.711 62.814 62.100 0.004 0.000 1.128 22 T CB -0.043 68.827 68.868 0.003 0.000 0.891 22 T HN 0.228 nan 8.240 nan 0.000 0.492 23 K N 0.738 121.140 120.400 0.003 0.000 2.328 23 K HA 0.579 4.899 4.320 -0.000 0.000 0.246 23 K C -0.281 176.320 176.600 0.001 0.000 0.955 23 K CA -0.646 55.642 56.287 0.002 0.000 0.817 23 K CB 2.072 34.572 32.500 0.000 0.000 1.208 23 K HN 0.064 nan 8.250 nan 0.000 0.432 24 S N 0.358 116.059 115.700 0.001 0.000 2.563 24 S HA 0.011 4.481 4.470 -0.000 0.000 0.269 24 S C 0.412 175.011 174.600 -0.001 0.000 1.364 24 S CA 0.174 58.374 58.200 0.001 0.000 1.010 24 S CB 0.411 63.612 63.200 0.002 0.000 0.877 24 S HN 0.614 nan 8.310 nan 0.000 0.549 25 S N 1.242 116.941 115.700 -0.001 0.000 2.549 25 S HA 0.201 4.671 4.470 -0.000 0.000 0.225 25 S C 1.585 176.184 174.600 -0.002 0.000 1.039 25 S CA -0.471 57.727 58.200 -0.004 0.000 0.942 25 S CB 0.083 63.278 63.200 -0.007 0.000 0.881 25 S HN 0.589 nan 8.310 nan 0.000 0.503 26 K N 2.037 122.438 120.400 0.001 0.000 2.218 26 K HA -0.118 4.202 4.320 -0.000 0.000 0.205 26 K C 1.478 178.082 176.600 0.006 0.000 1.046 26 K CA 1.151 57.441 56.287 0.004 0.000 0.933 26 K CB -0.156 32.347 32.500 0.005 0.000 0.728 26 K HN 0.584 nan 8.250 nan 0.000 0.454 27 E N 0.442 120.644 120.200 0.004 0.000 2.008 27 E HA -0.113 4.237 4.350 -0.000 0.000 0.191 27 E C 1.994 178.597 176.600 0.006 0.000 0.986 27 E CA 1.486 57.889 56.400 0.005 0.000 0.807 27 E CB -0.230 29.471 29.700 0.003 0.000 0.766 27 E HN 0.306 nan 8.360 nan 0.000 0.450 28 S N 1.479 117.179 115.700 -0.000 0.000 2.500 28 S HA -0.147 4.323 4.470 -0.000 0.000 0.239 28 S C 2.118 176.719 174.600 0.002 0.000 0.989 28 S CA 1.171 59.369 58.200 -0.003 0.000 0.951 28 S CB -0.479 62.712 63.200 -0.015 0.000 0.759 28 S HN 0.279 nan 8.310 nan 0.000 0.523 29 S N 2.742 118.445 115.700 0.006 0.000 2.359 29 S HA -0.273 4.197 4.470 -0.000 0.000 0.223 29 S C 1.799 176.417 174.600 0.030 0.000 1.039 29 S CA 1.391 59.598 58.200 0.012 0.000 1.042 29 S CB -0.883 62.327 63.200 0.016 0.000 0.915 29 S HN 0.713 nan 8.310 nan 0.000 0.439 30 E N 2.285 122.507 120.200 0.036 0.000 2.038 30 E HA -0.155 4.195 4.350 -0.000 0.000 0.195 30 E C 2.588 179.228 176.600 0.066 0.000 1.000 30 E CA 1.329 57.762 56.400 0.054 0.000 0.803 30 E CB -0.644 29.082 29.700 0.044 0.000 0.750 30 E HN 0.723 nan 8.360 nan 0.000 0.448 31 A N 1.614 124.466 122.820 0.052 0.000 1.902 31 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 31 A C 2.176 179.812 177.584 0.086 0.000 1.181 31 A CA 1.460 53.537 52.037 0.067 0.000 0.623 31 A CB -0.452 18.570 19.000 0.037 0.000 0.818 31 A HN 0.083 nan 8.150 nan 0.000 0.443 32 R N -0.163 120.362 120.500 0.041 0.000 2.073 32 R HA -0.095 4.245 4.340 -0.000 0.000 0.234 32 R C 2.231 178.553 176.300 0.037 0.000 1.134 32 R CA 1.753 57.869 56.100 0.027 0.000 0.952 32 R CB -0.226 30.064 30.300 -0.018 0.000 0.850 32 R HN 0.522 nan 8.270 nan 0.000 0.433 33 K N -0.474 119.933 120.400 0.012 0.000 2.031 33 K HA -0.015 4.305 4.320 -0.000 0.000 0.205 33 K C 2.233 178.859 176.600 0.044 0.000 1.049 33 K CA 1.194 57.438 56.287 -0.072 0.000 0.939 33 K CB -0.343 32.205 32.500 0.079 0.000 0.717 33 K HN 0.253 nan 8.250 nan 0.000 0.438 34 G N 1.993 110.879 108.800 0.143 0.000 2.599 34 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.219 34 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.219 34 G C 1.382 176.367 174.900 0.142 0.000 1.193 34 G CA 1.167 46.364 45.100 0.162 0.000 0.778 34 G HN 0.272 nan 8.290 nan 0.000 0.589 35 F N 1.809 121.760 119.950 0.001 0.000 2.065 35 F HA -0.160 4.367 4.527 -0.000 0.000 0.298 35 F C 3.011 178.791 175.800 -0.033 0.000 1.112 35 F CA 2.303 60.295 58.000 -0.013 0.000 1.212 35 F CB -0.371 38.614 39.000 -0.025 0.000 0.975 35 F HN 0.167 nan 8.300 nan 0.000 0.476 36 S N -1.038 114.700 115.700 0.063 0.000 2.402 36 S HA -0.167 4.303 4.470 -0.000 0.000 0.229 36 S C 1.700 176.195 174.600 -0.174 0.000 1.021 36 S CA 1.011 59.144 58.200 -0.112 0.000 0.974 36 S CB -0.506 62.617 63.200 -0.130 0.000 0.800 36 S HN 0.431 nan 8.310 nan 0.000 0.484 37 Y N 1.049 121.328 120.300 -0.035 0.000 2.220 37 Y HA 0.050 4.600 4.550 -0.000 0.000 0.291 37 Y C 2.143 177.991 175.900 -0.087 0.000 1.129 37 Y CA -0.113 57.960 58.100 -0.045 0.000 1.161 37 Y CB -1.023 37.427 38.460 -0.017 0.000 0.997 37 Y HN 0.155 nan 8.280 nan 0.000 0.522 38 L N -0.292 120.946 121.223 0.026 0.000 1.997 38 L HA -0.236 4.104 4.340 -0.000 0.000 0.216 38 L C 2.335 179.136 176.870 -0.114 0.000 1.074 38 L CA 1.547 56.349 54.840 -0.064 0.000 0.763 38 L CB -1.238 40.740 42.059 -0.135 0.000 0.890 38 L HN 0.068 nan 8.230 nan 0.000 0.434 39 V N -0.161 119.619 119.914 -0.224 0.000 2.250 39 V HA -0.423 3.697 4.120 -0.000 0.000 0.253 39 V C 2.754 178.801 176.094 -0.078 0.000 1.065 39 V CA 2.683 64.866 62.300 -0.194 0.000 1.039 39 V CB -1.436 30.241 31.823 -0.244 0.000 0.647 39 V HN 0.829 nan 8.190 nan 0.000 0.446 40 T N -1.510 113.030 114.554 -0.023 0.000 2.821 40 T HA -0.112 4.238 4.350 -0.000 0.000 0.267 40 T C 1.864 176.570 174.700 0.009 0.000 1.046 40 T CA 1.595 63.706 62.100 0.017 0.000 1.139 40 T CB -0.430 68.486 68.868 0.079 0.000 0.871 40 T HN 0.512 nan 8.240 nan 0.000 0.454 41 A N 2.172 124.997 122.820 0.008 0.000 1.841 41 A HA -0.071 4.249 4.320 -0.000 0.000 0.216 41 A C 2.704 180.280 177.584 -0.013 0.000 1.199 41 A CA 2.609 54.643 52.037 -0.004 0.000 0.621 41 A CB -1.725 17.271 19.000 -0.006 0.000 0.835 41 A HN 0.569 nan 8.150 nan 0.000 0.445 42 T N 0.325 114.862 114.554 -0.028 0.000 2.653 42 T HA -0.239 4.111 4.350 -0.000 0.000 0.267 42 T C 1.933 176.619 174.700 -0.024 0.000 1.037 42 T CA 2.319 64.399 62.100 -0.033 0.000 1.159 42 T CB -1.055 67.779 68.868 -0.057 0.000 0.859 42 T HN 0.622 nan 8.240 nan 0.000 0.449 43 T N 2.165 116.705 114.554 -0.024 0.000 2.652 43 T HA -0.168 4.182 4.350 -0.000 0.000 0.267 43 T C 2.529 177.228 174.700 -0.000 0.000 1.039 43 T CA 2.082 64.174 62.100 -0.013 0.000 1.153 43 T CB -1.002 67.859 68.868 -0.012 0.000 0.863 43 T HN 0.771 nan 8.240 nan 0.000 0.428 44 T N 1.233 115.788 114.554 0.002 0.000 2.746 44 T HA -0.103 4.247 4.350 -0.000 0.000 0.267 44 T C 2.064 176.774 174.700 0.017 0.000 1.039 44 T CA 1.186 63.290 62.100 0.008 0.000 1.142 44 T CB -1.135 67.735 68.868 0.003 0.000 0.866 44 T HN 0.185 nan 8.240 nan 0.000 0.444 45 V N 2.371 122.293 119.914 0.013 0.000 2.250 45 V HA -0.142 3.978 4.120 -0.000 0.000 0.250 45 V C 3.103 179.227 176.094 0.050 0.000 1.060 45 V CA 2.166 64.481 62.300 0.026 0.000 1.030 45 V CB -1.623 30.207 31.823 0.012 0.000 0.643 45 V HN 0.710 nan 8.190 nan 0.000 0.445 46 G N -0.613 108.202 108.800 0.026 0.000 2.459 46 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.217 46 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.217 46 G C 1.706 176.657 174.900 0.085 0.000 1.183 46 G CA 1.231 46.349 45.100 0.030 0.000 0.776 46 G HN 0.356 nan 8.290 nan 0.000 0.552 47 V N 1.783 121.729 119.914 0.054 0.000 2.282 47 V HA -0.234 3.885 4.120 -0.000 0.000 0.249 47 V C 3.373 179.510 176.094 0.070 0.000 1.057 47 V CA 2.306 64.639 62.300 0.055 0.000 1.032 47 V CB -1.077 30.762 31.823 0.027 0.000 0.645 47 V HN 0.533 nan 8.190 nan 0.000 0.447 48 A N -0.756 122.101 122.820 0.062 0.000 1.869 48 A HA -0.362 3.958 4.320 -0.000 0.000 0.218 48 A C 2.131 179.757 177.584 0.069 0.000 1.203 48 A CA 2.554 54.620 52.037 0.049 0.000 0.638 48 A CB -1.122 17.904 19.000 0.043 0.000 0.831 48 A HN 0.700 nan 8.150 nan 0.000 0.450 49 Y N 0.477 120.773 120.300 -0.007 0.000 2.062 49 Y HA -0.305 4.245 4.550 -0.000 0.000 0.276 49 Y C 2.624 178.523 175.900 -0.000 0.000 1.189 49 Y CA 2.459 60.557 58.100 -0.004 0.000 1.130 49 Y CB -0.478 37.980 38.460 -0.003 0.000 0.959 49 Y HN 0.339 nan 8.280 nan 0.000 0.499 50 A N 0.245 123.203 122.820 0.229 0.000 1.897 50 A HA -0.016 4.304 4.320 -0.000 0.000 0.215 50 A C 2.413 180.001 177.584 0.006 0.000 1.181 50 A CA 1.571 53.687 52.037 0.131 0.000 0.620 50 A CB -1.533 17.564 19.000 0.162 0.000 0.821 50 A HN 0.673 nan 8.150 nan 0.000 0.443 51 A N 1.224 124.047 122.820 0.005 0.000 1.892 51 A HA -0.261 4.059 4.320 -0.000 0.000 0.218 51 A C 2.080 179.632 177.584 -0.052 0.000 1.188 51 A CA 2.449 54.471 52.037 -0.026 0.000 0.631 51 A CB -0.643 18.344 19.000 -0.022 0.000 0.822 51 A HN 0.707 nan 8.150 nan 0.000 0.447 52 K N -0.303 120.052 120.400 -0.074 0.000 2.002 52 K HA -0.148 4.172 4.320 -0.000 0.000 0.209 52 K C 1.775 178.320 176.600 -0.090 0.000 1.048 52 K CA 1.465 57.700 56.287 -0.086 0.000 0.930 52 K CB -0.589 31.847 32.500 -0.106 0.000 0.714 52 K HN 0.354 nan 8.250 nan 0.000 0.438 53 N N 0.946 119.553 118.700 -0.154 0.000 2.036 53 N HA -0.205 4.535 4.740 -0.000 0.000 0.199 53 N C 1.984 177.485 175.510 -0.014 0.000 1.036 53 N CA 2.318 55.293 53.050 -0.126 0.000 0.870 53 N CB -0.528 37.846 38.487 -0.187 0.000 1.055 53 N HN 0.143 nan 8.380 nan 0.000 0.436 54 V N 1.050 120.974 119.914 0.017 0.000 2.287 54 V HA -0.178 3.941 4.120 -0.000 0.000 0.248 54 V C 2.586 178.751 176.094 0.117 0.000 1.053 54 V CA 1.392 63.753 62.300 0.103 0.000 1.027 54 V CB -0.766 31.081 31.823 0.039 0.000 0.646 54 V HN 0.069 nan 8.190 nan 0.000 0.447 55 V N 0.517 120.430 119.914 -0.003 0.000 2.261 55 V HA -0.251 3.869 4.120 -0.000 0.000 0.246 55 V C 2.633 178.766 176.094 0.065 0.000 1.047 55 V CA 2.377 64.666 62.300 -0.018 0.000 1.015 55 V CB -0.933 30.858 31.823 -0.052 0.000 0.642 55 V HN 0.585 nan 8.190 nan 0.000 0.446 56 S N -0.243 115.475 115.700 0.030 0.000 2.359 56 S HA -0.353 4.117 4.470 -0.000 0.000 0.223 56 S C 1.968 176.606 174.600 0.063 0.000 1.039 56 S CA 2.060 60.275 58.200 0.025 0.000 1.042 56 S CB -0.499 62.690 63.200 -0.018 0.000 0.915 56 S HN 0.684 nan 8.310 nan 0.000 0.439 57 Q N 0.008 119.862 119.800 0.090 0.000 2.045 57 Q HA -0.143 4.197 4.340 -0.000 0.000 0.206 57 Q C 1.998 178.048 176.000 0.084 0.000 0.991 57 Q CA 1.708 57.556 55.803 0.074 0.000 0.851 57 Q CB -0.449 28.330 28.738 0.068 0.000 0.911 57 Q HN 0.470 nan 8.270 nan 0.000 0.418 58 F N 0.086 120.021 119.950 -0.026 0.000 2.126 58 F HA -0.230 4.297 4.527 -0.000 0.000 0.299 58 F C 2.313 178.099 175.800 -0.024 0.000 1.096 58 F CA 0.895 58.882 58.000 -0.022 0.000 1.255 58 F CB -0.667 38.321 39.000 -0.020 0.000 0.997 58 F HN -0.106 nan 8.300 nan 0.000 0.479 59 V N -1.179 118.838 119.914 0.173 0.000 2.237 59 V HA -0.311 3.809 4.120 -0.000 0.000 0.245 59 V C 2.422 178.537 176.094 0.035 0.000 1.046 59 V CA 2.189 64.537 62.300 0.079 0.000 1.007 59 V CB -1.036 30.814 31.823 0.046 0.000 0.638 59 V HN 0.275 nan 8.190 nan 0.000 0.445 60 S N 0.451 116.163 115.700 0.019 0.000 2.440 60 S HA -0.191 4.279 4.470 -0.000 0.000 0.240 60 S C 2.059 176.643 174.600 -0.028 0.000 1.014 60 S CA 1.629 59.823 58.200 -0.010 0.000 0.980 60 S CB -0.381 62.809 63.200 -0.016 0.000 0.775 60 S HN 0.854 nan 8.310 nan 0.000 0.499 61 S N 0.224 115.901 115.700 -0.039 0.000 2.561 61 S HA 0.165 4.635 4.470 -0.000 0.000 0.225 61 S C 1.354 175.927 174.600 -0.046 0.000 0.977 61 S CA 0.262 58.422 58.200 -0.066 0.000 0.926 61 S CB -0.272 62.852 63.200 -0.128 0.000 0.769 61 S HN 0.474 nan 8.310 nan 0.000 0.533 62 M N 1.159 120.745 119.600 -0.024 0.000 2.495 62 M HA 0.218 4.698 4.480 -0.000 0.000 0.237 62 M C 1.193 177.477 176.300 -0.026 0.000 1.131 62 M CA -0.033 55.255 55.300 -0.019 0.000 1.032 62 M CB 0.016 32.613 32.600 -0.004 0.000 1.513 62 M HN 0.329 nan 8.290 nan 0.000 0.488 63 S N 0.692 116.374 115.700 -0.030 0.000 2.566 63 S HA 0.315 4.784 4.470 -0.000 0.000 0.166 63 S C 1.503 176.079 174.600 -0.041 0.000 0.811 63 S CA 0.279 58.459 58.200 -0.034 0.000 0.940 63 S CB -0.335 62.846 63.200 -0.032 0.000 0.768 63 S HN 0.437 nan 8.310 nan 0.000 0.534 64 A N 0.641 123.436 122.820 -0.041 0.000 3.447 64 A HA 0.554 4.874 4.320 -0.000 0.000 0.142 64 A C 0.378 177.936 177.584 -0.044 0.000 1.271 64 A CA 0.494 52.505 52.037 -0.044 0.000 1.067 64 A CB -0.774 18.202 19.000 -0.041 0.000 1.324 64 A HN 0.774 nan 8.150 nan 0.000 0.654 65 S N -3.936 111.739 115.700 -0.041 0.000 3.104 65 S HA 0.222 4.692 4.470 -0.000 0.000 0.422 65 S C 0.388 174.966 174.600 -0.036 0.000 0.528 65 S CA 0.371 58.548 58.200 -0.039 0.000 1.357 65 S CB -1.171 62.006 63.200 -0.038 0.000 0.941 65 S HN 2.034 nan 8.310 nan 0.000 0.875 66 A N 2.920 125.721 122.820 -0.032 0.000 1.984 66 A HA -0.291 4.029 4.320 -0.000 0.000 0.224 66 A C 1.663 179.232 177.584 -0.026 0.000 1.256 66 A CA 3.009 55.030 52.037 -0.027 0.000 0.679 66 A CB -0.955 18.031 19.000 -0.024 0.000 0.829 66 A HN 0.845 nan 8.150 nan 0.000 0.483 67 D N -0.934 119.450 120.400 -0.026 0.000 2.327 67 D HA -0.165 4.475 4.640 -0.000 0.000 0.205 67 D C 1.969 178.251 176.300 -0.029 0.000 1.036 67 D CA 2.163 56.148 54.000 -0.025 0.000 0.897 67 D CB -0.412 40.373 40.800 -0.026 0.000 1.117 67 D HN 0.153 nan 8.370 nan 0.000 0.471 68 V N 0.357 120.249 119.914 -0.037 0.000 2.220 68 V HA -0.245 3.875 4.120 -0.000 0.000 0.246 68 V C 2.534 178.595 176.094 -0.056 0.000 1.049 68 V CA 1.463 63.734 62.300 -0.048 0.000 1.003 68 V CB -0.668 31.122 31.823 -0.054 0.000 0.634 68 V HN 0.307 nan 8.190 nan 0.000 0.444 69 L N -0.151 121.040 121.223 -0.054 0.000 2.120 69 L HA -0.401 3.939 4.340 -0.000 0.000 0.248 69 L C 2.674 179.515 176.870 -0.049 0.000 1.102 69 L CA 2.362 57.168 54.840 -0.056 0.000 0.842 69 L CB -1.073 40.960 42.059 -0.042 0.000 0.940 69 L HN 0.417 nan 8.230 nan 0.000 0.440 70 A N -1.132 121.670 122.820 -0.030 0.000 2.009 70 A HA -0.331 3.989 4.320 -0.000 0.000 0.222 70 A C 1.985 179.564 177.584 -0.008 0.000 1.175 70 A CA 2.466 54.493 52.037 -0.016 0.000 0.651 70 A CB -0.678 18.316 19.000 -0.010 0.000 0.815 70 A HN 0.554 nan 8.150 nan 0.000 0.459 71 M N 0.934 120.524 119.600 -0.018 0.000 2.822 71 M HA -0.020 4.460 4.480 -0.000 0.000 0.238 71 M C -0.005 176.289 176.300 -0.010 0.000 1.026 71 M CA 0.332 55.628 55.300 -0.006 0.000 1.074 71 M CB -0.863 31.726 32.600 -0.018 0.000 1.445 71 M HN 0.212 nan 8.290 nan 0.000 0.561 72 S N 0.584 116.271 115.700 -0.022 0.000 2.422 72 S HA 0.615 5.085 4.470 -0.000 0.000 0.308 72 S C 0.187 174.909 174.600 0.203 0.000 1.097 72 S CA -0.768 57.413 58.200 -0.031 0.000 1.099 72 S CB 1.427 64.550 63.200 -0.128 0.000 0.976 72 S HN 0.418 nan 8.310 nan 0.000 0.471 73 K N 1.604 122.350 120.400 0.577 0.000 6.345 73 K HA 0.285 4.605 4.320 -0.000 0.000 0.694 73 K C -1.494 175.216 176.600 0.184 0.000 1.080 73 K CA -0.642 55.893 56.287 0.413 0.000 1.056 73 K CB -0.187 32.401 32.500 0.147 0.000 1.870 73 K HN 0.478 nan 8.250 nan 0.000 0.967 74 I N 1.681 122.250 120.570 -0.001 0.000 6.843 74 I HA -0.127 4.043 4.170 -0.000 0.000 0.311 74 I C -1.987 173.984 176.117 -0.244 0.000 1.843 74 I CA 0.194 61.411 61.300 -0.138 0.000 2.021 74 I CB 0.179 38.064 38.000 -0.193 0.000 3.551 74 I HN 0.494 nan 8.210 nan 0.000 0.196 75 E N 7.942 128.013 120.200 -0.216 0.000 2.155 75 E HA 0.615 4.965 4.350 -0.000 0.000 0.264 75 E C -0.999 175.432 176.600 -0.283 0.000 0.886 75 E CA -0.702 55.561 56.400 -0.228 0.000 0.752 75 E CB 2.226 31.841 29.700 -0.141 0.000 1.133 75 E HN 0.311 nan 8.360 nan 0.000 0.414 76 I N 2.509 122.859 120.570 -0.366 0.000 2.441 76 I HA 0.208 4.378 4.170 -0.000 0.000 0.295 76 I C 0.140 176.107 176.117 -0.250 0.000 0.994 76 I CA -0.773 60.284 61.300 -0.406 0.000 1.144 76 I CB 1.576 39.168 38.000 -0.680 0.000 1.314 76 I HN 0.228 nan 8.210 nan 0.000 0.445 77 K N 5.971 126.292 120.400 -0.133 0.000 2.292 77 K HA 0.258 4.578 4.320 -0.000 0.000 0.290 77 K C 0.779 177.343 176.600 -0.059 0.000 1.083 77 K CA -0.209 56.035 56.287 -0.071 0.000 0.918 77 K CB 0.579 33.076 32.500 -0.006 0.000 1.089 77 K HN 0.642 nan 8.250 nan 0.000 0.473 78 L N 2.469 123.602 121.223 -0.150 0.000 2.083 78 L HA -0.216 4.124 4.340 -0.000 0.000 0.209 78 L C 2.145 179.081 176.870 0.111 0.000 1.083 78 L CA 1.349 56.055 54.840 -0.224 0.000 0.752 78 L CB -0.419 41.311 42.059 -0.549 0.000 0.899 78 L HN 0.668 nan 8.230 nan 0.000 0.433 79 S N -1.597 114.170 115.700 0.112 0.000 2.507 79 S HA -0.128 4.342 4.470 -0.000 0.000 0.235 79 S C 1.305 176.004 174.600 0.165 0.000 0.988 79 S CA 0.853 59.154 58.200 0.169 0.000 0.944 79 S CB -0.327 62.941 63.200 0.112 0.000 0.762 79 S HN 0.372 nan 8.310 nan 0.000 0.526 80 D N 1.520 122.009 120.400 0.148 0.000 2.317 80 D HA 0.186 4.826 4.640 -0.000 0.000 0.211 80 D C 0.223 176.625 176.300 0.170 0.000 0.966 80 D CA 0.491 54.574 54.000 0.139 0.000 0.876 80 D CB -0.030 40.849 40.800 0.133 0.000 0.927 80 D HN 0.502 nan 8.370 nan 0.000 0.519 81 I N 3.106 123.827 120.570 0.252 0.000 2.337 81 I HA 0.212 4.382 4.170 -0.000 0.000 0.285 81 I C -2.157 174.166 176.117 0.343 0.000 1.041 81 I CA -1.956 59.519 61.300 0.291 0.000 1.199 81 I CB 1.623 39.859 38.000 0.394 0.000 1.370 81 I HN -0.277 nan 8.210 nan 0.000 0.470 82 P HA 0.077 nan 4.420 nan 0.000 0.273 82 P C -0.273 177.008 177.300 -0.031 0.000 1.250 82 P CA -0.365 62.795 63.100 0.100 0.000 0.793 82 P CB 0.711 32.430 31.700 0.031 0.000 1.011 83 E N -0.279 119.749 120.200 -0.287 0.000 2.480 83 E HA 0.162 4.512 4.350 -0.000 0.000 0.258 83 E C 1.123 177.583 176.600 -0.234 0.000 0.984 83 E CA 1.177 57.274 56.400 -0.506 0.000 0.930 83 E CB -0.365 29.048 29.700 -0.479 0.000 0.936 83 E HN 0.815 nan 8.360 nan 0.000 0.466 84 G N 3.698 112.382 108.800 -0.192 0.000 2.195 84 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.246 84 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.246 84 G C 0.314 175.174 174.900 -0.066 0.000 0.984 84 G CA 0.416 45.450 45.100 -0.111 0.000 0.633 84 G HN 0.476 nan 8.290 nan 0.000 0.525 85 K N 0.472 120.856 120.400 -0.027 0.000 2.130 85 K HA 0.491 4.811 4.320 -0.000 0.000 0.268 85 K C -0.518 176.099 176.600 0.029 0.000 0.983 85 K CA -0.621 55.664 56.287 -0.004 0.000 0.893 85 K CB 0.505 33.016 32.500 0.018 0.000 1.066 85 K HN 0.149 nan 8.250 nan 0.000 0.450 86 N N 3.821 122.507 118.700 -0.024 0.000 2.469 86 N HA 0.210 4.950 4.740 -0.000 0.000 0.253 86 N C -1.341 174.135 175.510 -0.057 0.000 0.970 86 N CA -0.592 52.438 53.050 -0.034 0.000 0.940 86 N CB 0.746 39.145 38.487 -0.147 0.000 1.128 86 N HN 0.410 nan 8.380 nan 0.000 0.503 87 M N 4.007 123.623 119.600 0.028 0.000 2.205 87 M HA 0.636 5.116 4.480 -0.000 0.000 0.344 87 M C -1.130 175.165 176.300 -0.009 0.000 1.085 87 M CA -0.670 54.603 55.300 -0.045 0.000 1.001 87 M CB 1.331 33.916 32.600 -0.026 0.000 1.626 87 M HN 0.552 nan 8.290 nan 0.000 0.442 88 A N 4.802 127.559 122.820 -0.105 0.000 2.305 88 A HA 0.841 5.161 4.320 -0.000 0.000 0.322 88 A C -1.387 176.103 177.584 -0.156 0.000 1.187 88 A CA -0.393 51.724 52.037 0.133 0.000 0.825 88 A CB 0.301 19.474 19.000 0.290 0.000 1.164 88 A HN 0.781 nan 8.150 nan 0.000 0.498 89 F N 0.171 120.220 119.950 0.165 0.000 2.654 89 F HA 0.568 5.095 4.527 -0.000 0.000 0.334 89 F C 0.400 176.273 175.800 0.121 0.000 1.078 89 F CA -0.723 57.341 58.000 0.107 0.000 0.986 89 F CB 1.981 41.018 39.000 0.062 0.000 1.362 89 F HN 0.490 nan 8.300 nan 0.000 0.498 90 K N 0.908 121.500 120.400 0.320 0.000 2.234 90 K HA 0.307 4.627 4.320 -0.000 0.000 0.277 90 K C -1.990 174.789 176.600 0.298 0.000 1.038 90 K CA -0.373 56.050 56.287 0.227 0.000 0.888 90 K CB 0.824 33.410 32.500 0.144 0.000 1.091 90 K HN 0.613 nan 8.250 nan 0.000 0.467 91 W N 5.478 126.792 121.300 0.022 0.000 2.756 91 W HA 0.317 4.976 4.660 -0.000 0.000 0.333 91 W C -0.575 175.926 176.519 -0.030 0.000 1.025 91 W CA -0.690 56.648 57.345 -0.011 0.000 1.246 91 W CB 0.808 30.251 29.460 -0.029 0.000 1.358 91 W HN 0.760 nan 8.180 nan 0.000 0.444 92 R N 4.060 124.224 120.500 -0.561 0.000 3.651 92 R HA -0.200 4.140 4.340 -0.000 0.000 0.292 92 R C 1.095 177.224 176.300 -0.285 0.000 1.161 92 R CA 1.373 57.135 56.100 -0.564 0.000 0.787 92 R CB -1.764 27.977 30.300 -0.931 0.000 1.249 92 R HN 1.504 nan 8.270 nan 0.000 0.476 93 G N -0.801 107.909 108.800 -0.150 0.000 2.184 93 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.264 93 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.264 93 G C 0.060 174.922 174.900 -0.063 0.000 0.975 93 G CA 0.999 46.048 45.100 -0.084 0.000 0.642 93 G HN 0.234 nan 8.290 nan 0.000 0.536 94 K N 0.195 120.555 120.400 -0.068 0.000 2.340 94 K HA 0.591 4.911 4.320 -0.000 0.000 0.244 94 K C -2.767 173.845 176.600 0.020 0.000 0.973 94 K CA -2.276 53.985 56.287 -0.044 0.000 0.828 94 K CB 1.893 34.343 32.500 -0.084 0.000 1.226 94 K HN -0.060 nan 8.250 nan 0.000 0.437 95 P HA 0.131 nan 4.420 nan 0.000 0.271 95 P C -0.770 176.480 177.300 -0.085 0.000 1.216 95 P CA -0.495 62.596 63.100 -0.015 0.000 0.776 95 P CB 0.453 32.109 31.700 -0.074 0.000 0.881 96 L N 4.689 125.975 121.223 0.106 0.000 2.325 96 L HA 0.550 4.890 4.340 -0.000 0.000 0.281 96 L C -1.512 175.550 176.870 0.320 0.000 1.004 96 L CA -0.494 54.409 54.840 0.106 0.000 0.823 96 L CB 0.185 42.320 42.059 0.128 0.000 1.236 96 L HN 0.081 nan 8.230 nan 0.000 0.415 97 F N 5.298 125.293 119.950 0.075 0.000 2.404 97 F HA 0.532 5.059 4.527 -0.000 0.000 0.354 97 F C 0.061 175.914 175.800 0.089 0.000 1.122 97 F CA -1.075 56.988 58.000 0.105 0.000 1.080 97 F CB 1.629 40.671 39.000 0.070 0.000 1.131 97 F HN 0.103 nan 8.300 nan 0.000 0.471 98 V N 4.918 125.043 119.914 0.351 0.000 2.349 98 V HA 0.453 4.573 4.120 -0.000 0.000 0.284 98 V C -0.116 176.176 176.094 0.330 0.000 1.014 98 V CA -0.878 61.569 62.300 0.245 0.000 0.826 98 V CB 1.465 33.392 31.823 0.172 0.000 1.009 98 V HN 0.686 nan 8.190 nan 0.000 0.431 99 R N 2.894 123.597 120.500 0.338 0.000 2.445 99 R HA 0.467 4.807 4.340 -0.000 0.000 0.308 99 R C -0.676 175.797 176.300 0.289 0.000 0.961 99 R CA -0.655 55.618 56.100 0.289 0.000 0.862 99 R CB 1.135 31.564 30.300 0.216 0.000 1.144 99 R HN 0.878 nan 8.270 nan 0.000 0.447 100 H N 4.261 123.353 119.070 0.037 0.000 2.723 100 H HA 0.243 4.799 4.556 -0.000 0.000 0.294 100 H C -0.406 174.764 175.328 -0.264 0.000 1.079 100 H CA -0.573 55.243 56.048 -0.387 0.000 1.411 100 H CB 0.603 30.088 29.762 -0.462 0.000 1.439 100 H HN 0.372 nan 8.280 nan 0.000 0.474 101 R N 2.911 123.386 120.500 -0.041 0.000 2.428 101 R HA 0.168 4.508 4.340 -0.000 0.000 0.294 101 R C 0.260 176.482 176.300 -0.131 0.000 1.000 101 R CA -0.623 55.438 56.100 -0.065 0.000 0.960 101 R CB 1.436 31.726 30.300 -0.018 0.000 1.076 101 R HN 0.653 nan 8.270 nan 0.000 0.475 102 T N -1.776 112.695 114.554 -0.138 0.000 2.810 102 T HA 0.115 4.465 4.350 -0.000 0.000 0.277 102 T C 1.245 175.892 174.700 -0.087 0.000 0.973 102 T CA -0.761 61.251 62.100 -0.148 0.000 0.949 102 T CB 1.235 70.021 68.868 -0.136 0.000 1.075 102 T HN 0.584 nan 8.240 nan 0.000 0.537 103 K N 0.249 120.604 120.400 -0.075 0.000 2.063 103 K HA -0.171 4.149 4.320 -0.000 0.000 0.208 103 K C 2.276 178.858 176.600 -0.030 0.000 1.048 103 K CA 1.504 57.764 56.287 -0.045 0.000 0.928 103 K CB -0.263 32.213 32.500 -0.039 0.000 0.713 103 K HN 0.683 nan 8.250 nan 0.000 0.442 104 K N 0.838 121.217 120.400 -0.035 0.000 2.063 104 K HA -0.189 4.131 4.320 -0.000 0.000 0.208 104 K C 1.780 178.372 176.600 -0.013 0.000 1.048 104 K CA 1.846 58.119 56.287 -0.023 0.000 0.928 104 K CB 0.037 32.520 32.500 -0.029 0.000 0.713 104 K HN 0.242 nan 8.250 nan 0.000 0.442 105 E N 0.359 120.548 120.200 -0.018 0.000 2.072 105 E HA -0.166 4.184 4.350 -0.000 0.000 0.191 105 E C 2.031 178.638 176.600 0.012 0.000 0.985 105 E CA 1.382 57.781 56.400 -0.002 0.000 0.801 105 E CB -0.080 29.614 29.700 -0.011 0.000 0.750 105 E HN 0.349 nan 8.360 nan 0.000 0.452 106 I N 1.567 122.141 120.570 0.007 0.000 2.179 106 I HA -0.265 3.905 4.170 -0.000 0.000 0.242 106 I C 1.767 177.898 176.117 0.023 0.000 1.088 106 I CA 1.015 62.328 61.300 0.022 0.000 1.357 106 I CB -0.318 37.693 38.000 0.019 0.000 1.051 106 I HN 0.011 nan 8.210 nan 0.000 0.409 107 D N 0.467 120.876 120.400 0.016 0.000 2.117 107 D HA -0.235 4.405 4.640 -0.000 0.000 0.197 107 D C 2.112 178.422 176.300 0.017 0.000 0.987 107 D CA 1.168 55.179 54.000 0.019 0.000 0.829 107 D CB -0.308 40.500 40.800 0.012 0.000 0.961 107 D HN 0.399 nan 8.370 nan 0.000 0.460 108 Q N 0.118 119.928 119.800 0.017 0.000 2.084 108 Q HA -0.151 4.189 4.340 -0.000 0.000 0.202 108 Q C 1.662 177.675 176.000 0.022 0.000 0.978 108 Q CA 1.092 56.910 55.803 0.025 0.000 0.844 108 Q CB 0.260 29.017 28.738 0.033 0.000 0.898 108 Q HN 0.108 nan 8.270 nan 0.000 0.426 109 E N -0.211 119.997 120.200 0.013 0.000 2.152 109 E HA -0.090 4.260 4.350 -0.000 0.000 0.192 109 E C 1.696 178.239 176.600 -0.095 0.000 0.983 109 E CA 0.968 57.358 56.400 -0.016 0.000 0.818 109 E CB -0.139 29.564 29.700 0.004 0.000 0.758 109 E HN 0.440 nan 8.360 nan 0.000 0.467 110 A N 0.959 123.740 122.820 -0.066 0.000 2.066 110 A HA 0.106 4.426 4.320 -0.000 0.000 0.218 110 A C 2.166 179.729 177.584 -0.035 0.000 1.157 110 A CA 1.328 53.316 52.037 -0.082 0.000 0.670 110 A CB -0.118 18.914 19.000 0.054 0.000 0.804 110 A HN 0.197 nan 8.150 nan 0.000 0.453 111 A N -0.725 122.088 122.820 -0.012 0.000 2.238 111 A HA 0.452 4.772 4.320 -0.000 0.000 0.210 111 A C 0.730 178.318 177.584 0.008 0.000 1.179 111 A CA 0.019 52.063 52.037 0.013 0.000 0.827 111 A CB -0.212 18.802 19.000 0.023 0.000 0.856 111 A HN 0.191 nan 8.150 nan 0.000 0.488 112 V N 1.762 121.666 119.914 -0.017 0.000 2.637 112 V HA 0.042 4.162 4.120 -0.000 0.000 0.296 112 V C 0.568 176.658 176.094 -0.007 0.000 1.046 112 V CA -0.320 61.976 62.300 -0.007 0.000 1.066 112 V CB 1.059 32.869 31.823 -0.020 0.000 0.968 112 V HN 0.426 nan 8.190 nan 0.000 0.483 113 E N 3.730 123.938 120.200 0.012 0.000 2.104 113 E HA 0.094 4.444 4.350 -0.000 0.000 0.278 113 E C 0.857 177.466 176.600 0.015 0.000 1.127 113 E CA 0.049 56.462 56.400 0.020 0.000 0.897 113 E CB 1.375 31.090 29.700 0.024 0.000 1.043 113 E HN 0.531 nan 8.360 nan 0.000 0.410 114 V N 3.849 123.779 119.914 0.026 0.000 2.332 114 V HA -0.318 3.802 4.120 -0.000 0.000 0.248 114 V C 2.365 178.474 176.094 0.023 0.000 1.055 114 V CA 2.319 64.636 62.300 0.029 0.000 1.038 114 V CB -0.638 31.226 31.823 0.067 0.000 0.651 114 V HN 0.710 nan 8.190 nan 0.000 0.450 115 S N -0.649 115.066 115.700 0.025 0.000 2.469 115 S HA -0.199 4.271 4.470 -0.000 0.000 0.238 115 S C 1.726 176.332 174.600 0.011 0.000 0.998 115 S CA 0.992 59.204 58.200 0.019 0.000 0.957 115 S CB -0.273 62.939 63.200 0.020 0.000 0.764 115 S HN 0.636 nan 8.310 nan 0.000 0.514 116 Q N 0.432 120.236 119.800 0.007 0.000 2.408 116 Q HA 0.355 4.695 4.340 -0.000 0.000 0.205 116 Q C 0.436 176.430 176.000 -0.010 0.000 0.919 116 Q CA 0.020 55.824 55.803 0.001 0.000 0.932 116 Q CB -0.095 28.645 28.738 0.004 0.000 1.058 116 Q HN 0.576 nan 8.270 nan 0.000 0.517 117 L N 1.266 122.481 121.223 -0.013 0.000 2.456 117 L HA 0.100 4.440 4.340 -0.000 0.000 0.272 117 L C 1.919 178.781 176.870 -0.014 0.000 1.189 117 L CA 0.012 54.837 54.840 -0.025 0.000 0.846 117 L CB 0.506 42.553 42.059 -0.020 0.000 1.111 117 L HN 0.051 nan 8.230 nan 0.000 0.475 118 R N 1.072 121.559 120.500 -0.022 0.000 2.092 118 R HA -0.103 4.237 4.340 -0.000 0.000 0.231 118 R C 0.004 176.307 176.300 0.004 0.000 1.119 118 R CA 1.182 57.276 56.100 -0.010 0.000 0.970 118 R CB 0.224 30.514 30.300 -0.018 0.000 0.864 118 R HN 0.656 nan 8.270 nan 0.000 0.440 119 D N 1.107 121.512 120.400 0.008 0.000 2.432 119 D HA 0.212 4.852 4.640 -0.000 0.000 0.265 119 D C -2.546 173.768 176.300 0.024 0.000 1.160 119 D CA -2.585 51.428 54.000 0.022 0.000 0.911 119 D CB 1.376 42.197 40.800 0.036 0.000 1.052 119 D HN 0.070 nan 8.370 nan 0.000 0.508 120 P HA 0.054 nan 4.420 nan 0.000 0.261 120 P C -0.677 176.648 177.300 0.043 0.000 1.203 120 P CA 0.155 63.272 63.100 0.029 0.000 0.767 120 P CB 0.642 32.359 31.700 0.028 0.000 0.785 121 Q N 1.321 121.151 119.800 0.050 0.000 2.352 121 Q HA 0.195 4.535 4.340 -0.000 0.000 0.270 121 Q C -0.704 175.349 176.000 0.088 0.000 1.006 121 Q CA -0.615 55.232 55.803 0.074 0.000 0.880 121 Q CB 2.156 30.935 28.738 0.068 0.000 1.392 121 Q HN 0.599 nan 8.270 nan 0.000 0.401 122 H N 1.451 120.543 119.070 0.037 0.000 2.615 122 H HA 0.013 4.569 4.556 -0.000 0.000 0.363 122 H C 0.279 175.639 175.328 0.053 0.000 1.148 122 H CA 0.866 56.939 56.048 0.041 0.000 1.401 122 H CB 1.521 31.304 29.762 0.035 0.000 1.461 122 H HN 0.850 nan 8.280 nan 0.000 0.588 123 D N 2.460 122.780 120.400 -0.134 0.000 2.178 123 D HA -0.131 4.509 4.640 -0.000 0.000 0.201 123 D C 1.914 178.326 176.300 0.186 0.000 0.980 123 D CA 0.981 55.001 54.000 0.034 0.000 0.842 123 D CB 0.056 40.832 40.800 -0.039 0.000 0.948 123 D HN 0.551 nan 8.370 nan 0.000 0.472 124 L N 0.132 121.574 121.223 0.365 0.000 2.610 124 L HA 0.044 4.384 4.340 -0.000 0.000 0.232 124 L C 1.700 178.663 176.870 0.155 0.000 1.149 124 L CA 0.656 55.641 54.840 0.240 0.000 0.872 124 L CB -0.385 41.795 42.059 0.202 0.000 0.992 124 L HN 0.260 nan 8.230 nan 0.000 0.447 125 E N -0.658 119.635 120.200 0.155 0.000 2.498 125 E HA 0.035 4.385 4.350 -0.000 0.000 0.203 125 E C 1.591 178.242 176.600 0.084 0.000 1.013 125 E CA -0.198 56.259 56.400 0.094 0.000 0.927 125 E CB 0.352 30.101 29.700 0.082 0.000 1.012 125 E HN 0.374 nan 8.360 nan 0.000 0.482 126 R N 0.649 121.218 120.500 0.115 0.000 2.404 126 R HA 0.200 4.540 4.340 -0.000 0.000 0.237 126 R C 0.374 176.777 176.300 0.172 0.000 0.907 126 R CA 0.443 56.615 56.100 0.121 0.000 1.063 126 R CB 1.632 32.008 30.300 0.126 0.000 1.134 126 R HN 0.152 nan 8.270 nan 0.000 0.529 127 V N -3.044 116.981 119.914 0.184 0.000 3.130 127 V HA 0.444 4.564 4.120 -0.000 0.000 0.310 127 V C 0.024 176.252 176.094 0.223 0.000 1.158 127 V CA -1.030 61.435 62.300 0.275 0.000 1.029 127 V CB 2.699 34.696 31.823 0.289 0.000 1.057 127 V HN -0.116 nan 8.190 nan 0.000 0.436 128 K N -0.208 120.387 120.400 0.326 0.000 2.329 128 K HA 0.379 4.699 4.320 -0.000 0.000 0.198 128 K C 0.163 176.927 176.600 0.272 0.000 1.085 128 K CA 0.167 56.617 56.287 0.273 0.000 0.961 128 K CB 0.497 33.171 32.500 0.290 0.000 0.971 128 K HN 0.577 nan 8.250 nan 0.000 0.502 129 K N 1.313 121.928 120.400 0.358 0.000 2.358 129 K HA 0.199 4.519 4.320 -0.000 0.000 0.260 129 K C -2.333 174.392 176.600 0.209 0.000 0.956 129 K CA -2.031 54.365 56.287 0.181 0.000 0.834 129 K CB 1.982 34.475 32.500 -0.012 0.000 1.102 129 K HN -0.256 nan 8.250 nan 0.000 0.431 130 P HA -0.264 nan 4.420 nan 0.000 0.217 130 P C 0.817 178.148 177.300 0.052 0.000 1.151 130 P CA 1.269 64.427 63.100 0.096 0.000 0.849 130 P CB 0.264 32.000 31.700 0.059 0.000 0.787 131 E N -1.242 118.931 120.200 -0.045 0.000 2.502 131 E HA -0.116 4.234 4.350 -0.000 0.000 0.194 131 E C -0.538 175.799 176.600 -0.438 0.000 1.062 131 E CA 0.198 56.463 56.400 -0.225 0.000 0.867 131 E CB -0.478 29.040 29.700 -0.303 0.000 0.888 131 E HN 0.353 nan 8.360 nan 0.000 0.510 132 W N 0.608 121.969 121.300 0.101 0.000 2.499 132 W HA 0.423 5.083 4.660 -0.000 0.000 0.320 132 W C -1.004 175.613 176.519 0.164 0.000 1.010 132 W CA -0.987 56.433 57.345 0.125 0.000 1.267 132 W CB 1.779 31.372 29.460 0.222 0.000 1.316 132 W HN -0.247 nan 8.180 nan 0.000 0.431 133 V N 6.644 126.770 119.914 0.354 0.000 2.384 133 V HA 0.591 4.711 4.120 -0.000 0.000 0.287 133 V C -0.635 175.578 176.094 0.199 0.000 1.020 133 V CA -0.759 61.704 62.300 0.272 0.000 0.850 133 V CB 0.831 32.800 31.823 0.243 0.000 0.987 133 V HN 0.459 nan 8.190 nan 0.000 0.436 134 I N 7.942 128.553 120.570 0.068 0.000 2.418 134 I HA 0.547 4.717 4.170 -0.000 0.000 0.287 134 I C -0.815 175.302 176.117 -0.001 0.000 1.008 134 I CA -0.391 60.844 61.300 -0.108 0.000 1.104 134 I CB 1.635 39.218 38.000 -0.695 0.000 1.264 134 I HN 0.452 nan 8.210 nan 0.000 0.438 135 L N 5.708 126.944 121.223 0.022 0.000 2.409 135 L HA 0.588 4.928 4.340 -0.000 0.000 0.255 135 L C -0.688 176.107 176.870 -0.124 0.000 1.027 135 L CA -1.027 53.800 54.840 -0.021 0.000 0.834 135 L CB 1.989 44.020 42.059 -0.046 0.000 1.426 135 L HN 0.272 nan 8.230 nan 0.000 0.411 136 I N 1.466 121.953 120.570 -0.138 0.000 2.471 136 I HA 0.120 4.290 4.170 -0.000 0.000 0.286 136 I C 1.174 177.010 176.117 -0.467 0.000 1.079 136 I CA 0.343 61.526 61.300 -0.195 0.000 1.398 136 I CB 0.999 38.967 38.000 -0.054 0.000 1.403 136 I HN 0.834 nan 8.210 nan 0.000 0.530 137 G N 6.385 114.701 108.800 -0.806 0.000 3.392 137 G HA2 0.313 4.273 3.960 -0.000 0.000 0.247 137 G HA3 0.313 4.273 3.960 -0.000 0.000 0.247 137 G C 0.028 174.649 174.900 -0.464 0.000 1.161 137 G CA -0.013 44.404 45.100 -1.137 0.000 1.739 137 G HN 0.378 nan 8.290 nan 0.000 0.619 138 V N 0.379 120.106 119.914 -0.313 0.000 2.482 138 V HA 0.188 4.308 4.120 -0.000 0.000 0.295 138 V C 0.213 176.230 176.094 -0.128 0.000 1.026 138 V CA -1.422 60.780 62.300 -0.163 0.000 0.856 138 V CB 1.329 33.082 31.823 -0.117 0.000 1.001 138 V HN 0.298 nan 8.190 nan 0.000 0.424 139 C N 4.918 124.184 119.300 -0.057 0.000 2.648 139 C HA 0.174 4.634 4.460 -0.000 0.000 0.415 139 C C 2.207 177.253 174.990 0.094 0.000 1.366 139 C CA 0.662 59.706 59.018 0.044 0.000 1.756 139 C CB 0.261 28.098 27.740 0.161 0.000 2.549 139 C HN 1.078 nan 8.230 nan 0.000 0.597 140 T N 1.823 116.459 114.554 0.137 0.000 3.098 140 T HA -0.146 4.204 4.350 -0.000 0.000 0.266 140 T C 1.499 176.284 174.700 0.142 0.000 1.145 140 T CA 1.630 63.798 62.100 0.114 0.000 1.092 140 T CB -0.510 68.428 68.868 0.117 0.000 0.908 140 T HN 0.934 nan 8.240 nan 0.000 0.526 141 H N 1.137 120.255 119.070 0.079 0.000 2.281 141 H HA 0.220 4.776 4.556 -0.000 0.000 0.310 141 H C 1.142 176.484 175.328 0.024 0.000 1.052 141 H CA 1.042 57.118 56.048 0.046 0.000 1.331 141 H CB -0.043 29.759 29.762 0.066 0.000 1.419 141 H HN 0.323 nan 8.280 nan 0.000 0.518 142 L N -0.086 121.076 121.223 -0.100 0.000 3.229 142 L HA 0.227 4.567 4.340 -0.000 0.000 0.286 142 L C 0.860 177.721 176.870 -0.015 0.000 1.239 142 L CA 0.467 55.219 54.840 -0.147 0.000 1.035 142 L CB 1.504 43.436 42.059 -0.211 0.000 1.408 142 L HN 0.767 nan 8.230 nan 0.000 0.593 143 G N -0.332 108.477 108.800 0.016 0.000 2.143 143 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.249 143 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.249 143 G C 0.394 175.301 174.900 0.011 0.000 0.981 143 G CA 0.129 45.231 45.100 0.003 0.000 0.665 143 G HN 0.352 nan 8.290 nan 0.000 0.528 144 c N -0.686 117.940 118.600 0.043 0.000 2.560 144 c HA 0.584 5.153 4.570 -0.000 0.000 0.334 144 c C 1.327 175.429 174.090 0.020 0.000 1.404 144 c CA -0.344 56.005 56.329 0.033 0.000 2.410 144 c CB 1.182 43.718 42.510 0.042 0.000 2.268 144 c HN 0.424 nan 8.230 nan 0.000 0.673 145 V N 3.156 123.089 119.914 0.031 0.000 2.350 145 V HA 0.267 4.387 4.120 -0.000 0.000 0.276 145 V C -2.162 173.997 176.094 0.108 0.000 1.028 145 V CA -1.048 61.286 62.300 0.057 0.000 0.860 145 V CB 0.991 32.870 31.823 0.093 0.000 0.990 145 V HN 0.755 nan 8.190 nan 0.000 0.453 146 P HA 0.295 nan 4.420 nan 0.000 0.271 146 P C -0.435 177.064 177.300 0.332 0.000 1.220 146 P CA -0.024 63.195 63.100 0.200 0.000 0.768 146 P CB 0.526 32.269 31.700 0.073 0.000 0.848 147 I N 2.157 122.894 120.570 0.279 0.000 2.342 147 I HA 0.331 4.501 4.170 -0.000 0.000 0.291 147 I C 0.846 177.092 176.117 0.215 0.000 1.010 147 I CA -0.792 60.640 61.300 0.220 0.000 1.308 147 I CB 1.134 39.239 38.000 0.175 0.000 1.400 147 I HN 0.343 nan 8.210 nan 0.000 0.488 148 A N 5.768 128.625 122.820 0.061 0.000 2.462 148 A HA 0.158 4.478 4.320 -0.000 0.000 0.243 148 A C 0.828 178.322 177.584 -0.150 0.000 1.076 148 A CA -0.122 51.811 52.037 -0.173 0.000 0.773 148 A CB -0.075 18.768 19.000 -0.262 0.000 1.010 148 A HN 0.952 nan 8.150 nan 0.000 0.493 149 N N -1.483 117.076 118.700 -0.235 0.000 2.735 149 N HA -0.193 4.547 4.740 -0.000 0.000 0.248 149 N C -0.088 175.385 175.510 -0.060 0.000 1.083 149 N CA 1.124 54.093 53.050 -0.135 0.000 0.703 149 N CB -1.559 36.858 38.487 -0.117 0.000 1.005 149 N HN 1.266 nan 8.380 nan 0.000 0.550 150 A N -0.750 122.064 122.820 -0.010 0.000 2.479 150 A HA 0.941 5.261 4.320 -0.000 0.000 0.296 150 A C 0.765 178.359 177.584 0.016 0.000 1.121 150 A CA 0.248 52.285 52.037 -0.000 0.000 0.743 150 A CB 1.866 20.915 19.000 0.081 0.000 1.323 150 A HN 1.159 nan 8.150 nan 0.000 0.415 151 G N 0.164 108.869 108.800 -0.158 0.000 2.710 151 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.668 151 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.668 151 G C -0.383 174.581 174.900 0.107 0.000 1.320 151 G CA 0.131 45.154 45.100 -0.128 0.000 0.860 151 G HN 0.727 nan 8.290 nan 0.000 0.538 152 D N -0.328 120.282 120.400 0.349 0.000 2.349 152 D HA 0.194 4.834 4.640 -0.000 0.000 0.224 152 D C 1.333 177.309 176.300 -0.540 0.000 1.029 152 D CA 0.864 54.743 54.000 -0.201 0.000 0.879 152 D CB -0.071 40.429 40.800 -0.500 0.000 0.906 152 D HN 0.308 nan 8.370 nan 0.000 0.528 153 F N -0.742 119.288 119.950 0.134 0.000 2.724 153 F HA 0.299 4.826 4.527 -0.000 0.000 0.310 153 F C 1.612 177.444 175.800 0.053 0.000 1.107 153 F CA -0.457 57.596 58.000 0.088 0.000 1.218 153 F CB 0.579 39.648 39.000 0.114 0.000 1.042 153 F HN -0.086 nan 8.300 nan 0.000 0.540 154 G N 0.972 109.845 108.800 0.122 0.000 2.283 154 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.280 154 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.280 154 G C 0.873 175.777 174.900 0.006 0.000 1.029 154 G CA 0.445 45.567 45.100 0.037 0.000 0.840 154 G HN 0.707 nan 8.290 nan 0.000 0.505 155 G N -1.237 107.589 108.800 0.043 0.000 2.449 155 G HA2 0.567 4.527 3.960 -0.000 0.000 0.192 155 G HA3 0.567 4.527 3.960 -0.000 0.000 0.192 155 G C -0.184 174.499 174.900 -0.361 0.000 1.776 155 G CA -0.004 45.034 45.100 -0.103 0.000 0.699 155 G HN 0.470 nan 8.290 nan 0.000 0.745 156 Y N -1.496 118.969 120.300 0.275 0.000 2.562 156 Y HA 0.656 5.206 4.550 -0.000 0.000 0.345 156 Y C -1.523 174.621 175.900 0.407 0.000 1.045 156 Y CA -1.052 57.221 58.100 0.288 0.000 1.028 156 Y CB 2.506 41.106 38.460 0.233 0.000 1.297 156 Y HN 0.399 nan 8.280 nan 0.000 0.463 157 Y N 1.255 121.754 120.300 0.332 0.000 2.396 157 Y HA 0.591 5.141 4.550 -0.000 0.000 0.332 157 Y C -1.618 174.392 175.900 0.183 0.000 1.034 157 Y CA -1.486 56.700 58.100 0.145 0.000 1.057 157 Y CB 1.406 39.806 38.460 -0.099 0.000 1.220 157 Y HN 0.844 nan 8.280 nan 0.000 0.440 158 C N 9.950 128.978 119.300 -0.452 0.000 2.264 158 C HA 0.452 4.912 4.460 -0.000 0.000 0.324 158 C C -1.176 173.375 174.990 -0.732 0.000 1.267 158 C CA -1.895 56.905 59.018 -0.363 0.000 1.618 158 C CB 0.730 28.470 27.740 -0.000 0.000 2.278 158 C HN 0.807 nan 8.230 nan 0.000 0.499 159 P HA -0.019 nan 4.420 nan 0.000 0.229 159 P C 1.496 178.683 177.300 -0.188 0.000 1.160 159 P CA 1.090 63.995 63.100 -0.324 0.000 0.777 159 P CB -0.007 31.664 31.700 -0.049 0.000 0.814 160 c N -0.579 117.906 118.600 -0.191 0.000 2.398 160 c HA -0.116 4.454 4.570 -0.000 0.000 0.276 160 c C 1.951 175.681 174.090 -0.599 0.000 1.222 160 c CA 1.396 57.527 56.329 -0.330 0.000 1.746 160 c CB -2.114 40.266 42.510 -0.216 0.000 2.039 160 c HN 0.423 nan 8.230 nan 0.000 0.470 161 H N -2.153 116.930 119.070 0.022 0.000 3.182 161 H HA 0.360 4.916 4.556 -0.000 0.000 0.254 161 H C 1.081 176.393 175.328 -0.027 0.000 1.197 161 H CA 0.595 56.653 56.048 0.018 0.000 1.061 161 H CB 0.046 29.843 29.762 0.058 0.000 1.722 161 H HN 0.386 nan 8.280 nan 0.000 0.662 162 G N 1.131 109.941 108.800 0.017 0.000 2.248 162 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.252 162 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.252 162 G C -0.273 174.718 174.900 0.152 0.000 1.085 162 G CA 0.168 45.335 45.100 0.113 0.000 0.845 162 G HN 0.282 nan 8.290 nan 0.000 0.494 163 S N 0.664 116.350 115.700 -0.024 0.000 2.475 163 S HA 0.507 4.977 4.470 -0.000 0.000 0.281 163 S C 0.164 174.761 174.600 -0.006 0.000 1.198 163 S CA -0.511 57.666 58.200 -0.039 0.000 1.063 163 S CB 0.624 63.742 63.200 -0.136 0.000 0.972 163 S HN 0.437 nan 8.310 nan 0.000 0.486 164 H N 2.290 121.306 119.070 -0.090 0.000 2.467 164 H HA 0.352 4.908 4.556 -0.000 0.000 0.326 164 H C -1.163 174.058 175.328 -0.178 0.000 1.094 164 H CA -0.255 55.866 56.048 0.123 0.000 1.253 164 H CB 1.032 31.013 29.762 0.364 0.000 1.439 164 H HN 0.538 nan 8.280 nan 0.000 0.479 165 Y N 1.228 121.732 120.300 0.341 0.000 2.485 165 Y HA 0.087 4.637 4.550 -0.000 0.000 0.345 165 Y C 0.346 176.405 175.900 0.265 0.000 0.998 165 Y CA -1.075 57.171 58.100 0.244 0.000 1.059 165 Y CB 1.314 39.962 38.460 0.315 0.000 1.234 165 Y HN 0.688 nan 8.280 nan 0.000 0.461 166 D N 0.412 120.991 120.400 0.297 0.000 2.478 166 D HA 0.350 4.990 4.640 -0.000 0.000 0.269 166 D C 0.854 177.312 176.300 0.262 0.000 1.232 166 D CA -0.451 53.702 54.000 0.254 0.000 1.059 166 D CB 0.585 41.460 40.800 0.125 0.000 1.104 166 D HN 0.555 nan 8.370 nan 0.000 0.566 167 A N -0.719 122.203 122.820 0.170 0.000 2.248 167 A HA -0.040 4.280 4.320 -0.000 0.000 0.210 167 A C 1.883 179.586 177.584 0.197 0.000 1.174 167 A CA 1.300 53.418 52.037 0.135 0.000 0.750 167 A CB -0.849 18.191 19.000 0.066 0.000 0.780 167 A HN 0.437 nan 8.150 nan 0.000 0.478 168 S N -1.709 114.107 115.700 0.194 0.000 2.517 168 S HA 0.352 4.822 4.470 -0.000 0.000 0.214 168 S C 1.374 176.100 174.600 0.209 0.000 0.991 168 S CA 1.252 59.558 58.200 0.176 0.000 0.906 168 S CB -0.225 63.041 63.200 0.110 0.000 0.789 168 S HN 1.734 nan 8.310 nan 0.000 0.513 169 G N 1.361 110.333 108.800 0.286 0.000 2.157 169 G HA2 -0.228 3.731 3.960 -0.000 0.000 0.248 169 G HA3 -0.228 3.731 3.960 -0.000 0.000 0.248 169 G C 0.037 175.101 174.900 0.273 0.000 0.979 169 G CA -0.045 45.198 45.100 0.238 0.000 0.650 169 G HN 0.554 nan 8.290 nan 0.000 0.529 170 R N -0.322 120.328 120.500 0.251 0.000 2.490 170 R HA 0.501 4.841 4.340 -0.000 0.000 0.280 170 R C 0.390 176.810 176.300 0.199 0.000 1.077 170 R CA -0.684 55.530 56.100 0.191 0.000 1.065 170 R CB 0.946 31.287 30.300 0.068 0.000 1.003 170 R HN 0.254 nan 8.270 nan 0.000 0.470 171 I N 2.726 123.364 120.570 0.112 0.000 2.533 171 I HA -0.012 4.158 4.170 -0.000 0.000 0.284 171 I C 0.666 176.650 176.117 -0.222 0.000 1.109 171 I CA 0.525 61.731 61.300 -0.157 0.000 1.412 171 I CB 0.490 38.423 38.000 -0.111 0.000 1.396 171 I HN 0.568 nan 8.210 nan 0.000 0.543 172 R N 5.612 125.895 120.500 -0.361 0.000 2.435 172 R HA 0.331 4.671 4.340 -0.000 0.000 0.221 172 R C 0.022 176.151 176.300 -0.283 0.000 0.885 172 R CA -0.050 55.756 56.100 -0.490 0.000 1.018 172 R CB 0.200 29.734 30.300 -1.277 0.000 1.259 172 R HN 0.538 nan 8.270 nan 0.000 0.597 173 K N -0.378 119.928 120.400 -0.158 0.000 2.568 173 K HA 0.438 4.758 4.320 -0.000 0.000 0.273 173 K C -0.896 175.689 176.600 -0.025 0.000 0.951 173 K CA 0.195 56.455 56.287 -0.046 0.000 0.854 173 K CB 2.190 34.682 32.500 -0.013 0.000 1.424 173 K HN 0.175 nan 8.250 nan 0.000 0.427 174 G N 2.245 111.033 108.800 -0.019 0.000 2.631 174 G HA2 -0.135 3.824 3.960 -0.000 0.000 0.504 174 G HA3 -0.135 3.824 3.960 -0.000 0.000 0.504 174 G C -2.397 172.446 174.900 -0.096 0.000 1.306 174 G CA -0.513 44.573 45.100 -0.023 0.000 0.897 174 G HN 0.453 nan 8.290 nan 0.000 0.520 175 P HA 0.368 nan 4.420 nan 0.000 0.231 175 P C 1.074 178.255 177.300 -0.198 0.000 1.168 175 P CA 1.199 64.144 63.100 -0.258 0.000 0.779 175 P CB 0.097 31.477 31.700 -0.535 0.000 0.844 176 A N 2.235 124.961 122.820 -0.158 0.000 2.548 176 A HA 0.117 4.437 4.320 -0.000 0.000 0.247 176 A C -0.900 176.708 177.584 0.039 0.000 1.067 176 A CA -0.575 51.477 52.037 0.025 0.000 0.757 176 A CB -0.344 18.698 19.000 0.070 0.000 0.996 176 A HN 0.137 nan 8.150 nan 0.000 0.504 177 P HA 0.038 nan 4.420 nan 0.000 0.220 177 P C 0.110 177.444 177.300 0.057 0.000 1.152 177 P CA 0.955 64.090 63.100 0.060 0.000 0.812 177 P CB 0.193 31.933 31.700 0.067 0.000 0.792 178 L N -1.056 120.218 121.223 0.086 0.000 2.303 178 L HA 0.401 4.741 4.340 -0.000 0.000 0.256 178 L C 0.166 177.122 176.870 0.144 0.000 1.034 178 L CA -1.328 53.565 54.840 0.088 0.000 0.832 178 L CB 1.293 43.393 42.059 0.069 0.000 1.403 178 L HN -0.278 nan 8.230 nan 0.000 0.419 179 N N 0.974 119.749 118.700 0.126 0.000 2.482 179 N HA 0.325 5.065 4.740 -0.000 0.000 0.260 179 N C -0.513 175.062 175.510 0.108 0.000 1.236 179 N CA -0.327 52.821 53.050 0.164 0.000 0.938 179 N CB 0.612 39.168 38.487 0.114 0.000 1.128 179 N HN 0.373 nan 8.380 nan 0.000 0.448 180 L N 0.662 121.910 121.223 0.041 0.000 2.514 180 L HA -0.024 4.316 4.340 -0.000 0.000 0.280 180 L C 1.353 178.203 176.870 -0.034 0.000 1.223 180 L CA 0.347 55.124 54.840 -0.104 0.000 0.864 180 L CB 0.124 41.988 42.059 -0.325 0.000 1.118 180 L HN 0.458 nan 8.230 nan 0.000 0.494 181 E N 2.019 122.199 120.200 -0.034 0.000 2.376 181 E HA 0.116 4.466 4.350 -0.000 0.000 0.266 181 E C -1.121 175.500 176.600 0.035 0.000 1.009 181 E CA -0.445 55.962 56.400 0.011 0.000 0.902 181 E CB 0.944 30.655 29.700 0.017 0.000 0.972 181 E HN 0.289 nan 8.360 nan 0.000 0.439 182 V N 8.230 128.185 119.914 0.069 0.000 2.333 182 V HA 0.270 4.390 4.120 -0.000 0.000 0.274 182 V C -1.627 174.539 176.094 0.120 0.000 1.028 182 V CA -1.321 61.050 62.300 0.118 0.000 0.851 182 V CB 0.937 32.839 31.823 0.131 0.000 1.000 182 V HN 0.743 nan 8.190 nan 0.000 0.456 183 P HA 0.191 nan 4.420 nan 0.000 0.276 183 P C -0.219 177.148 177.300 0.112 0.000 1.261 183 P CA -0.366 62.829 63.100 0.159 0.000 0.800 183 P CB 0.983 32.746 31.700 0.104 0.000 1.066 184 S N 0.748 116.492 115.700 0.073 0.000 2.510 184 S HA 0.377 4.847 4.470 -0.000 0.000 0.279 184 S C -0.751 173.838 174.600 -0.019 0.000 1.284 184 S CA -0.282 57.903 58.200 -0.025 0.000 1.059 184 S CB -1.182 62.021 63.200 0.004 0.000 0.901 184 S HN 0.421 nan 8.310 nan 0.000 0.491 185 Y N 1.414 121.613 120.300 -0.169 0.000 2.609 185 Y HA 0.768 5.318 4.550 -0.000 0.000 0.336 185 Y C -1.119 174.612 175.900 -0.283 0.000 1.129 185 Y CA -1.257 56.679 58.100 -0.274 0.000 1.040 185 Y CB 0.890 39.120 38.460 -0.384 0.000 1.310 185 Y HN 0.670 nan 8.280 nan 0.000 0.460 186 E N 1.397 121.517 120.200 -0.133 0.000 2.352 186 E HA 0.496 4.846 4.350 -0.000 0.000 0.280 186 E C -2.210 174.235 176.600 -0.259 0.000 0.930 186 E CA -0.903 55.392 56.400 -0.176 0.000 0.765 186 E CB 1.965 31.611 29.700 -0.090 0.000 1.219 186 E HN 0.450 nan 8.360 nan 0.000 0.434 187 F N 1.833 121.780 119.950 -0.006 0.000 2.424 187 F HA 0.218 4.745 4.527 -0.000 0.000 0.356 187 F C 1.455 177.221 175.800 -0.057 0.000 1.110 187 F CA -0.219 57.743 58.000 -0.064 0.000 1.161 187 F CB 1.637 40.600 39.000 -0.062 0.000 1.115 187 F HN 0.616 nan 8.300 nan 0.000 0.507 188 T N -1.861 112.734 114.554 0.069 0.000 3.065 188 T HA 0.212 4.562 4.350 -0.000 0.000 0.252 188 T C 0.349 175.069 174.700 0.035 0.000 1.099 188 T CA 0.402 62.519 62.100 0.029 0.000 1.063 188 T CB -0.213 68.646 68.868 -0.015 0.000 0.948 188 T HN 0.513 nan 8.240 nan 0.000 0.506 189 S N 1.123 116.854 115.700 0.052 0.000 2.656 189 S HA 0.294 4.764 4.470 -0.000 0.000 0.265 189 S C -0.402 174.206 174.600 0.014 0.000 1.132 189 S CA -0.413 57.802 58.200 0.025 0.000 0.819 189 S CB 0.887 64.090 63.200 0.006 0.000 1.119 189 S HN 0.141 nan 8.310 nan 0.000 0.476 190 D N 0.886 121.282 120.400 -0.006 0.000 2.264 190 D HA -0.108 4.532 4.640 -0.000 0.000 0.208 190 D C 0.914 177.203 176.300 -0.019 0.000 0.966 190 D CA 1.615 55.603 54.000 -0.020 0.000 0.864 190 D CB -0.413 40.389 40.800 0.004 0.000 0.933 190 D HN 0.717 nan 8.370 nan 0.000 0.499 191 D N -1.349 119.040 120.400 -0.019 0.000 2.449 191 D HA -0.005 4.635 4.640 -0.000 0.000 0.210 191 D C 0.401 176.653 176.300 -0.079 0.000 1.094 191 D CA -0.155 53.826 54.000 -0.032 0.000 0.846 191 D CB 0.242 41.039 40.800 -0.003 0.000 1.003 191 D HN 0.064 nan 8.370 nan 0.000 0.504 192 M N 1.379 120.941 119.600 -0.063 0.000 2.465 192 M HA 0.415 4.895 4.480 -0.000 0.000 0.316 192 M C -0.995 175.245 176.300 -0.099 0.000 1.121 192 M CA -1.082 54.160 55.300 -0.096 0.000 0.934 192 M CB 2.841 35.398 32.600 -0.073 0.000 1.692 192 M HN -0.182 nan 8.290 nan 0.000 0.444 193 V N 4.775 124.551 119.914 -0.231 0.000 2.638 193 V HA 0.594 4.714 4.120 -0.000 0.000 0.306 193 V C -1.159 174.728 176.094 -0.344 0.000 1.052 193 V CA -0.567 61.513 62.300 -0.367 0.000 0.885 193 V CB 2.046 33.506 31.823 -0.604 0.000 0.999 193 V HN 0.772 nan 8.190 nan 0.000 0.424 194 I N 7.220 127.613 120.570 -0.294 0.000 2.330 194 I HA 0.437 4.607 4.170 -0.000 0.000 0.289 194 I C -0.463 175.502 176.117 -0.254 0.000 1.001 194 I CA -0.736 60.420 61.300 -0.240 0.000 1.193 194 I CB 1.786 39.698 38.000 -0.147 0.000 1.345 194 I HN 0.281 nan 8.210 nan 0.000 0.461 195 V N 5.692 125.403 119.914 -0.338 0.000 2.427 195 V HA 0.902 5.022 4.120 -0.000 0.000 0.286 195 V C 0.573 176.507 176.094 -0.266 0.000 1.034 195 V CA -0.099 61.951 62.300 -0.416 0.000 0.893 195 V CB 0.993 32.317 31.823 -0.832 0.000 0.982 195 V HN 1.084 nan 8.190 nan 0.000 0.452 196 G N 0.000 108.749 108.800 -0.085 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 45.221 45.100 0.202 0.000 0.502 196 G HN 0.000 nan 8.290 nan 0.000 0.925