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 1vdg_1_A DATA FIRST_RESID 1 DATA SEQUENCE GHLPKPTLWA EPGSVITQGS PVTLRcQGGQ ETQEYRLYRE KKTALWITRI DATA SEQUENCE PQELVKKGQF PIPSITWEHA GRYRcYYGXX XXGRSESSDP LELVVTGAYI DATA SEQUENCE KPTLSAQPSP VVNSGGNVIL QcDSQVAFDG FSLcKEXXXX XXQcLNSQPH DATA SEQUENCE ARGSSRAIFS VGPVSPSRRW WYRcYAYDSN SPYEWSLPSD LLELLVL 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 1 G C 0.000 174.992 174.900 0.154 0.000 0.946 1 G CA 0.000 45.154 45.100 0.091 0.000 0.502 2 H N 0.522 119.619 119.070 0.045 0.000 2.953 2 H HA 0.550 5.105 4.556 -0.001 0.000 0.290 2 H C -1.033 174.347 175.328 0.087 0.000 1.113 2 H CA -0.618 55.461 56.048 0.053 0.000 1.454 2 H CB 0.516 30.308 29.762 0.049 0.000 1.525 2 H HN 0.221 nan 8.280 nan 0.000 0.505 3 L N 7.234 128.554 121.223 0.161 0.000 2.288 3 L HA 0.323 4.662 4.340 -0.001 0.000 0.283 3 L C -2.264 174.668 176.870 0.103 0.000 1.072 3 L CA -1.899 53.003 54.840 0.103 0.000 0.862 3 L CB 0.783 42.858 42.059 0.027 0.000 1.245 3 L HN 0.499 nan 8.230 nan 0.000 0.432 4 P HA -0.026 nan 4.420 nan 0.000 0.267 4 P C -0.372 177.058 177.300 0.217 0.000 1.205 4 P CA -0.305 62.866 63.100 0.119 0.000 0.765 4 P CB 0.477 32.184 31.700 0.012 0.000 0.828 5 K N 6.104 126.607 120.400 0.171 0.000 2.472 5 K HA 0.051 4.371 4.320 -0.001 0.000 0.280 5 K C -1.912 174.831 176.600 0.238 0.000 1.028 5 K CA -1.106 55.276 56.287 0.157 0.000 1.045 5 K CB -0.146 32.427 32.500 0.121 0.000 0.902 5 K HN 0.337 nan 8.250 nan 0.000 0.478 6 P HA 0.053 nan 4.420 nan 0.000 0.273 6 P C -0.848 176.596 177.300 0.239 0.000 1.250 6 P CA -0.341 62.975 63.100 0.359 0.000 0.793 6 P CB 0.674 32.684 31.700 0.517 0.000 1.011 7 T N 1.384 116.081 114.554 0.238 0.000 2.795 7 T HA 0.443 4.792 4.350 -0.001 0.000 0.282 7 T C -0.235 174.682 174.700 0.361 0.000 0.980 7 T CA -0.214 62.026 62.100 0.233 0.000 1.012 7 T CB 0.420 69.373 68.868 0.141 0.000 0.936 7 T HN 0.246 nan 8.240 nan 0.000 0.457 8 L N 5.294 126.700 121.223 0.305 0.000 2.341 8 L HA 0.894 5.233 4.340 -0.001 0.000 0.278 8 L C -1.481 175.617 176.870 0.380 0.000 1.005 8 L CA -0.451 54.540 54.840 0.252 0.000 0.818 8 L CB 1.021 43.121 42.059 0.069 0.000 1.259 8 L HN 0.911 nan 8.230 nan 0.000 0.418 9 W N 4.164 125.435 121.300 -0.047 0.000 3.066 9 W HA 0.872 5.531 4.660 -0.002 0.000 0.330 9 W C -1.866 174.617 176.519 -0.059 0.000 1.253 9 W CA -0.845 56.473 57.345 -0.046 0.000 1.187 9 W CB 0.812 30.250 29.460 -0.036 0.000 1.434 9 W HN 0.779 nan 8.180 nan 0.000 0.572 10 A N 1.518 124.360 122.820 0.036 0.000 2.350 10 A HA 0.784 5.103 4.320 -0.001 0.000 0.324 10 A C -1.027 176.544 177.584 -0.021 0.000 1.118 10 A CA -0.847 51.118 52.037 -0.119 0.000 0.783 10 A CB 1.366 20.299 19.000 -0.112 0.000 1.236 10 A HN 0.652 nan 8.150 nan 0.000 0.457 11 E N 2.845 122.986 120.200 -0.099 0.000 2.210 11 E HA 0.317 4.667 4.350 -0.001 0.000 0.266 11 E C -2.042 174.517 176.600 -0.069 0.000 0.883 11 E CA -1.801 54.585 56.400 -0.024 0.000 0.761 11 E CB 2.313 32.006 29.700 -0.012 0.000 1.156 11 E HN 0.472 nan 8.360 nan 0.000 0.412 12 P HA -0.034 nan 4.420 nan 0.000 0.225 12 P C 0.281 177.587 177.300 0.010 0.000 1.156 12 P CA 0.618 63.714 63.100 -0.006 0.000 0.787 12 P CB 0.656 32.346 31.700 -0.016 0.000 0.802 13 G N -0.741 108.047 108.800 -0.019 0.000 2.488 13 G HA2 0.296 4.255 3.960 -0.001 0.000 0.301 13 G HA3 0.296 4.255 3.960 -0.001 0.000 0.301 13 G C 0.285 175.152 174.900 -0.055 0.000 1.339 13 G CA 0.305 45.400 45.100 -0.009 0.000 0.803 13 G HN -0.051 nan 8.290 nan 0.000 0.482 14 S N -1.769 113.902 115.700 -0.048 0.000 2.501 14 S HA 0.149 4.619 4.470 -0.001 0.000 0.220 14 S C 0.677 175.178 174.600 -0.164 0.000 0.997 14 S CA 0.545 58.688 58.200 -0.095 0.000 0.919 14 S CB 0.294 63.463 63.200 -0.051 0.000 0.778 14 S HN 0.693 nan 8.310 nan 0.000 0.523 15 V N 4.144 123.967 119.914 -0.151 0.000 2.270 15 V HA 0.474 4.593 4.120 -0.001 0.000 0.263 15 V C -0.129 175.871 176.094 -0.158 0.000 1.066 15 V CA -0.685 61.471 62.300 -0.241 0.000 0.857 15 V CB 0.246 31.967 31.823 -0.171 0.000 1.099 15 V HN 0.606 nan 8.190 nan 0.000 0.476 16 I N 2.212 122.669 120.570 -0.189 0.000 2.433 16 I HA 0.613 4.782 4.170 -0.001 0.000 0.292 16 I C 0.349 176.389 176.117 -0.128 0.000 1.001 16 I CA -0.340 60.876 61.300 -0.139 0.000 1.119 16 I CB 2.202 40.099 38.000 -0.172 0.000 1.289 16 I HN 0.505 nan 8.210 nan 0.000 0.438 17 T N 4.671 119.185 114.554 -0.067 0.000 2.928 17 T HA -0.001 4.348 4.350 -0.001 0.000 0.305 17 T C 0.258 174.873 174.700 -0.141 0.000 1.035 17 T CA 0.036 62.110 62.100 -0.042 0.000 1.145 17 T CB 0.542 69.414 68.868 0.008 0.000 0.963 17 T HN 0.844 nan 8.240 nan 0.000 0.545 18 Q N 2.660 122.341 119.800 -0.198 0.000 2.333 18 Q HA 0.178 4.517 4.340 -0.001 0.000 0.299 18 Q C 1.454 177.279 176.000 -0.291 0.000 1.067 18 Q CA 1.477 57.039 55.803 -0.402 0.000 0.943 18 Q CB -0.123 28.189 28.738 -0.710 0.000 1.233 18 Q HN 1.269 nan 8.270 nan 0.000 0.401 19 G N 2.660 111.268 108.800 -0.320 0.000 2.320 19 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.242 19 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.242 19 G C 0.134 174.920 174.900 -0.190 0.000 1.033 19 G CA 0.313 45.279 45.100 -0.224 0.000 0.620 19 G HN 0.672 nan 8.290 nan 0.000 0.517 20 S N 2.550 118.137 115.700 -0.188 0.000 2.614 20 S HA 0.586 5.055 4.470 -0.001 0.000 0.265 20 S C -2.150 172.327 174.600 -0.205 0.000 1.303 20 S CA -0.565 57.537 58.200 -0.163 0.000 1.000 20 S CB 1.593 64.716 63.200 -0.129 0.000 0.935 20 S HN 0.325 nan 8.310 nan 0.000 0.551 21 P HA 0.574 nan 4.420 nan 0.000 0.279 21 P C -1.157 176.020 177.300 -0.205 0.000 1.252 21 P CA -0.437 62.545 63.100 -0.196 0.000 0.811 21 P CB 0.824 32.439 31.700 -0.142 0.000 1.035 22 V N 0.821 120.593 119.914 -0.237 0.000 3.174 22 V HA 0.494 4.613 4.120 -0.001 0.000 0.280 22 V C -1.798 174.155 176.094 -0.235 0.000 1.554 22 V CA -0.215 61.948 62.300 -0.228 0.000 1.016 22 V CB 2.300 33.959 31.823 -0.272 0.000 1.197 22 V HN 0.529 nan 8.190 nan 0.000 0.453 23 T N 6.294 120.728 114.554 -0.202 0.000 2.937 23 T HA 0.521 4.870 4.350 -0.001 0.000 0.297 23 T C -0.783 173.789 174.700 -0.215 0.000 0.991 23 T CA -0.370 61.624 62.100 -0.177 0.000 0.990 23 T CB 1.133 69.907 68.868 -0.157 0.000 0.991 23 T HN 0.632 nan 8.240 nan 0.000 0.440 24 L N 4.085 125.229 121.223 -0.132 0.000 2.360 24 L HA 0.457 4.797 4.340 -0.001 0.000 0.276 24 L C 0.520 177.258 176.870 -0.219 0.000 1.121 24 L CA -0.445 54.283 54.840 -0.187 0.000 0.845 24 L CB 0.285 42.276 42.059 -0.113 0.000 1.143 24 L HN 0.337 nan 8.230 nan 0.000 0.452 25 R N 2.571 122.701 120.500 -0.617 0.000 2.387 25 R HA 0.377 4.716 4.340 -0.001 0.000 0.314 25 R C -1.032 174.810 176.300 -0.763 0.000 0.958 25 R CA -0.421 55.115 56.100 -0.940 0.000 0.846 25 R CB 1.831 30.886 30.300 -2.074 0.000 1.147 25 R HN 0.587 nan 8.270 nan 0.000 0.447 26 c N 3.463 121.812 118.600 -0.418 0.000 2.340 26 c HA 0.493 5.062 4.570 -0.001 0.000 0.323 26 c C -0.587 173.208 174.090 -0.492 0.000 1.260 26 c CA -0.303 55.864 56.329 -0.271 0.000 1.464 26 c CB 0.668 43.066 42.510 -0.188 0.000 2.156 26 c HN 0.872 nan 8.230 nan 0.000 0.476 27 Q N 3.627 123.374 119.800 -0.089 0.000 2.309 27 Q HA 0.418 4.757 4.340 -0.001 0.000 0.254 27 Q C 0.477 176.584 176.000 0.177 0.000 0.938 27 Q CA -0.020 55.754 55.803 -0.049 0.000 0.789 27 Q CB 1.537 30.392 28.738 0.195 0.000 1.313 27 Q HN 0.940 nan 8.270 nan 0.000 0.438 28 G N 1.728 110.689 108.800 0.269 0.000 2.494 28 G HA2 0.378 4.337 3.960 -0.001 0.000 0.216 28 G HA3 0.378 4.337 3.960 -0.001 0.000 0.216 28 G C 0.594 175.511 174.900 0.028 0.000 1.140 28 G CA 0.874 46.048 45.100 0.123 0.000 0.801 28 G HN 0.847 nan 8.290 nan 0.000 0.536 29 G N -0.405 108.424 108.800 0.049 0.000 2.033 29 G HA2 0.045 4.004 3.960 -0.001 0.000 0.088 29 G HA3 0.045 4.004 3.960 -0.001 0.000 0.088 29 G C 0.001 174.916 174.900 0.025 0.000 0.790 29 G CA 0.082 45.192 45.100 0.017 0.000 1.131 29 G HN 0.622 nan 8.290 nan 0.000 0.361 30 Q N 1.273 121.063 119.800 -0.016 0.000 2.624 30 Q HA 0.189 4.529 4.340 -0.001 0.000 0.256 30 Q C 0.926 176.936 176.000 0.016 0.000 1.119 30 Q CA 0.968 56.764 55.803 -0.012 0.000 0.995 30 Q CB 0.661 29.375 28.738 -0.041 0.000 1.318 30 Q HN 0.684 nan 8.270 nan 0.000 0.534 31 E N -0.173 120.032 120.200 0.008 0.000 2.197 31 E HA -0.264 4.085 4.350 -0.001 0.000 0.205 31 E C 0.869 177.492 176.600 0.039 0.000 1.029 31 E CA 1.920 58.332 56.400 0.020 0.000 0.828 31 E CB -0.214 29.487 29.700 0.001 0.000 0.737 31 E HN 0.833 nan 8.360 nan 0.000 0.464 32 T N -3.710 110.841 114.554 -0.006 0.000 2.645 32 T HA 0.222 4.571 4.350 -0.001 0.000 0.300 32 T C 0.111 174.646 174.700 -0.277 0.000 1.210 32 T CA -0.065 62.013 62.100 -0.037 0.000 1.034 32 T CB 1.932 70.776 68.868 -0.038 0.000 1.537 32 T HN 0.282 nan 8.240 nan 0.000 0.492 33 Q N -0.026 119.628 119.800 -0.243 0.000 2.341 33 Q HA -0.355 3.984 4.340 -0.001 0.000 0.431 33 Q C 0.499 176.236 176.000 -0.438 0.000 0.591 33 Q CA 1.921 57.560 55.803 -0.274 0.000 0.966 33 Q CB -2.391 26.268 28.738 -0.132 0.000 2.454 33 Q HN 0.794 nan 8.270 nan 0.000 0.956 34 E N 1.160 121.212 120.200 -0.246 0.000 2.302 34 E HA -0.199 4.150 4.350 -0.001 0.000 0.208 34 E C -0.500 176.064 176.600 -0.061 0.000 1.326 34 E CA 1.243 57.578 56.400 -0.108 0.000 1.060 34 E CB -1.155 28.543 29.700 -0.004 0.000 1.079 34 E HN 0.282 nan 8.360 nan 0.000 0.769 35 Y N 0.396 120.763 120.300 0.111 0.000 2.442 35 Y HA 0.082 4.631 4.550 -0.002 0.000 0.330 35 Y C 1.213 177.109 175.900 -0.007 0.000 1.129 35 Y CA -0.024 58.143 58.100 0.113 0.000 1.365 35 Y CB 0.665 39.252 38.460 0.211 0.000 1.233 35 Y HN -0.183 nan 8.280 nan 0.000 0.529 36 R N 3.762 124.193 120.500 -0.116 0.000 2.521 36 R HA 0.305 4.644 4.340 -0.001 0.000 0.295 36 R C -1.758 174.274 176.300 -0.448 0.000 1.183 36 R CA -0.867 54.990 56.100 -0.406 0.000 0.957 36 R CB 1.364 31.119 30.300 -0.907 0.000 1.171 36 R HN 0.487 nan 8.270 nan 0.000 0.494 37 L N 4.402 125.363 121.223 -0.437 0.000 2.325 37 L HA 0.537 4.876 4.340 -0.001 0.000 0.279 37 L C -1.226 175.511 176.870 -0.221 0.000 1.054 37 L CA -0.358 54.159 54.840 -0.539 0.000 0.804 37 L CB 0.702 42.078 42.059 -1.138 0.000 1.200 37 L HN 0.523 nan 8.230 nan 0.000 0.436 38 Y N 2.131 122.354 120.300 -0.129 0.000 2.552 38 Y HA 0.591 5.140 4.550 -0.001 0.000 0.337 38 Y C -0.994 174.842 175.900 -0.106 0.000 1.094 38 Y CA -1.408 56.636 58.100 -0.092 0.000 1.028 38 Y CB 0.858 39.288 38.460 -0.050 0.000 1.321 38 Y HN 0.695 nan 8.280 nan 0.000 0.456 39 R N 2.271 122.721 120.500 -0.084 0.000 2.349 39 R HA 0.328 4.667 4.340 -0.001 0.000 0.299 39 R C -0.781 175.448 176.300 -0.119 0.000 1.027 39 R CA -0.446 55.340 56.100 -0.524 0.000 0.958 39 R CB 0.951 30.756 30.300 -0.826 0.000 1.047 39 R HN 0.955 nan 8.270 nan 0.000 0.468 40 E N 3.061 123.181 120.200 -0.134 0.000 2.360 40 E HA -0.017 4.333 4.350 -0.001 0.000 0.269 40 E C -0.093 176.487 176.600 -0.034 0.000 1.022 40 E CA 0.129 56.541 56.400 0.018 0.000 0.887 40 E CB 0.645 30.361 29.700 0.027 0.000 0.990 40 E HN 0.585 nan 8.360 nan 0.000 0.426 41 K N 0.944 121.347 120.400 0.005 0.000 3.316 41 K HA -0.213 4.106 4.320 -0.001 0.000 0.330 41 K C -0.019 176.576 176.600 -0.008 0.000 0.731 41 K CA 1.534 57.822 56.287 0.003 0.000 1.453 41 K CB -0.825 31.686 32.500 0.019 0.000 1.256 41 K HN 0.577 nan 8.250 nan 0.000 0.470 42 K N 2.149 122.532 120.400 -0.028 0.000 2.619 42 K HA 0.150 4.469 4.320 -0.001 0.000 0.251 42 K C -0.813 175.769 176.600 -0.031 0.000 0.987 42 K CA 0.223 56.498 56.287 -0.020 0.000 0.844 42 K CB 1.301 33.798 32.500 -0.006 0.000 1.237 42 K HN 0.125 nan 8.250 nan 0.000 0.447 43 T N 1.076 115.619 114.554 -0.019 0.000 2.849 43 T HA 0.123 4.472 4.350 -0.001 0.000 0.289 43 T C 0.424 175.122 174.700 -0.002 0.000 1.010 43 T CA -0.294 61.797 62.100 -0.017 0.000 1.161 43 T CB 0.678 69.536 68.868 -0.016 0.000 0.989 43 T HN 0.532 nan 8.240 nan 0.000 0.523 44 A N 4.127 126.945 122.820 -0.003 0.000 2.276 44 A HA 0.555 4.874 4.320 -0.001 0.000 0.300 44 A C 1.207 178.790 177.584 -0.002 0.000 1.235 44 A CA -0.930 51.156 52.037 0.082 0.000 0.867 44 A CB 0.086 19.217 19.000 0.218 0.000 1.137 44 A HN 0.959 nan 8.150 nan 0.000 0.527 45 L N 2.589 123.864 121.223 0.086 0.000 2.313 45 L HA -0.082 4.257 4.340 -0.001 0.000 0.214 45 L C 2.278 179.186 176.870 0.063 0.000 1.119 45 L CA 0.740 55.609 54.840 0.048 0.000 0.809 45 L CB -0.280 41.817 42.059 0.063 0.000 0.933 45 L HN 1.028 nan 8.230 nan 0.000 0.449 46 W N 0.398 121.719 121.300 0.034 0.000 2.425 46 W HA -0.078 4.581 4.660 -0.002 0.000 0.277 46 W C 1.774 178.353 176.519 0.100 0.000 1.231 46 W CA 0.454 57.842 57.345 0.071 0.000 1.248 46 W CB -1.176 28.368 29.460 0.141 0.000 1.117 46 W HN 0.120 nan 8.180 nan 0.000 0.568 47 I N 2.535 122.573 120.570 -0.887 0.000 2.163 47 I HA -0.330 3.839 4.170 -0.001 0.000 0.243 47 I C 2.790 178.765 176.117 -0.237 0.000 1.085 47 I CA 2.835 63.674 61.300 -0.767 0.000 1.347 47 I CB -1.257 36.293 38.000 -0.751 0.000 1.044 47 I HN 0.015 nan 8.210 nan 0.000 0.408 48 T N -1.290 113.170 114.554 -0.156 0.000 2.977 48 T HA -0.222 4.127 4.350 -0.001 0.000 0.271 48 T C 1.784 176.475 174.700 -0.015 0.000 1.105 48 T CA 0.890 62.955 62.100 -0.058 0.000 1.116 48 T CB -0.427 68.418 68.868 -0.038 0.000 0.878 48 T HN 0.346 nan 8.240 nan 0.000 0.509 49 R N 0.345 120.850 120.500 0.010 0.000 2.388 49 R HA 0.272 4.611 4.340 -0.001 0.000 0.247 49 R C -0.308 176.026 176.300 0.057 0.000 0.931 49 R CA -0.286 55.846 56.100 0.053 0.000 1.082 49 R CB 0.056 30.421 30.300 0.108 0.000 1.135 49 R HN 0.343 nan 8.270 nan 0.000 0.525 50 I N 2.628 123.216 120.570 0.031 0.000 2.315 50 I HA 0.292 4.462 4.170 -0.001 0.000 0.291 50 I C -2.132 173.964 176.117 -0.035 0.000 1.006 50 I CA -3.022 58.283 61.300 0.009 0.000 1.265 50 I CB 1.193 39.192 38.000 -0.001 0.000 1.387 50 I HN -0.153 nan 8.210 nan 0.000 0.475 51 P HA 0.041 nan 4.420 nan 0.000 0.258 51 P C 0.916 178.172 177.300 -0.074 0.000 1.187 51 P CA 0.022 63.092 63.100 -0.050 0.000 0.767 51 P CB 0.380 32.051 31.700 -0.048 0.000 0.770 52 Q N 2.008 121.777 119.800 -0.052 0.000 2.250 52 Q HA -0.319 4.021 4.340 -0.001 0.000 0.215 52 Q C 1.308 177.268 176.000 -0.067 0.000 1.002 52 Q CA 1.979 57.751 55.803 -0.051 0.000 0.910 52 Q CB -0.073 28.647 28.738 -0.030 0.000 0.939 52 Q HN 0.550 nan 8.270 nan 0.000 0.416 53 E N 0.365 120.525 120.200 -0.066 0.000 2.049 53 E HA -0.170 4.180 4.350 -0.001 0.000 0.198 53 E C 2.010 178.550 176.600 -0.099 0.000 1.007 53 E CA 1.119 57.479 56.400 -0.067 0.000 0.809 53 E CB -0.371 29.294 29.700 -0.058 0.000 0.749 53 E HN 0.361 nan 8.360 nan 0.000 0.450 54 L N -0.059 121.077 121.223 -0.146 0.000 2.141 54 L HA -0.109 4.230 4.340 -0.001 0.000 0.209 54 L C 2.247 178.908 176.870 -0.348 0.000 1.094 54 L CA 0.539 55.242 54.840 -0.229 0.000 0.763 54 L CB -0.395 41.512 42.059 -0.254 0.000 0.908 54 L HN 0.058 nan 8.230 nan 0.000 0.437 55 V N 0.069 119.783 119.914 -0.334 0.000 2.407 55 V HA -0.259 3.860 4.120 -0.001 0.000 0.248 55 V C 2.359 178.439 176.094 -0.023 0.000 1.055 55 V CA 1.658 63.753 62.300 -0.342 0.000 1.049 55 V CB -0.575 31.163 31.823 -0.142 0.000 0.662 55 V HN 0.431 nan 8.190 nan 0.000 0.455 56 K N 0.196 120.595 120.400 -0.001 0.000 2.211 56 K HA -0.096 4.224 4.320 -0.001 0.000 0.203 56 K C 1.898 178.611 176.600 0.188 0.000 1.050 56 K CA 0.970 57.300 56.287 0.073 0.000 0.945 56 K CB -0.107 32.393 32.500 -0.000 0.000 0.732 56 K HN 0.464 nan 8.250 nan 0.000 0.451 57 K N -0.451 119.986 120.400 0.061 0.000 2.393 57 K HA 0.081 4.400 4.320 -0.001 0.000 0.193 57 K C 0.660 177.194 176.600 -0.110 0.000 1.026 57 K CA 0.536 56.836 56.287 0.023 0.000 1.064 57 K CB 0.775 33.236 32.500 -0.065 0.000 0.833 57 K HN 0.257 nan 8.250 nan 0.000 0.521 58 G N 2.445 111.123 108.800 -0.203 0.000 2.182 58 G HA2 -0.283 3.677 3.960 -0.001 0.000 0.248 58 G HA3 -0.283 3.677 3.960 -0.001 0.000 0.248 58 G C -0.501 174.130 174.900 -0.448 0.000 1.042 58 G CA -0.043 44.765 45.100 -0.487 0.000 0.775 58 G HN 0.360 nan 8.290 nan 0.000 0.501 59 Q N -0.813 118.606 119.800 -0.636 0.000 2.357 59 Q HA 0.613 4.952 4.340 -0.001 0.000 0.266 59 Q C -0.837 174.741 176.000 -0.704 0.000 1.021 59 Q CA -0.628 54.877 55.803 -0.496 0.000 0.784 59 Q CB 0.898 29.443 28.738 -0.322 0.000 1.243 59 Q HN 0.277 nan 8.270 nan 0.000 0.465 60 F N 4.283 124.154 119.950 -0.133 0.000 2.363 60 F HA 0.328 4.854 4.527 -0.001 0.000 0.366 60 F C -2.073 173.786 175.800 0.098 0.000 1.083 60 F CA -2.474 55.531 58.000 0.009 0.000 1.176 60 F CB 0.840 39.824 39.000 -0.025 0.000 1.432 60 F HN 0.269 nan 8.300 nan 0.000 0.482 61 P HA 0.286 nan 4.420 nan 0.000 0.279 61 P C -0.324 176.964 177.300 -0.020 0.000 1.239 61 P CA -0.060 63.040 63.100 0.001 0.000 0.789 61 P CB 2.085 33.755 31.700 -0.050 0.000 0.933 62 I N 4.774 125.208 120.570 -0.226 0.000 2.495 62 I HA 0.189 4.359 4.170 -0.001 0.000 0.277 62 I C -1.693 174.229 176.117 -0.324 0.000 1.045 62 I CA -2.430 58.618 61.300 -0.420 0.000 1.135 62 I CB 2.010 39.485 38.000 -0.876 0.000 1.241 62 I HN 0.103 nan 8.210 nan 0.000 0.469 63 P HA -0.155 nan 4.420 nan 0.000 0.216 63 P C 0.466 177.655 177.300 -0.185 0.000 1.153 63 P CA 1.215 64.222 63.100 -0.156 0.000 0.858 63 P CB 0.293 31.936 31.700 -0.095 0.000 0.789 64 S N -1.182 114.386 115.700 -0.221 0.000 2.620 64 S HA 0.335 4.804 4.470 -0.001 0.000 0.244 64 S C -0.492 173.928 174.600 -0.301 0.000 1.192 64 S CA -0.870 57.199 58.200 -0.219 0.000 1.148 64 S CB -0.603 62.513 63.200 -0.140 0.000 1.106 64 S HN -0.088 nan 8.310 nan 0.000 0.474 65 I N 5.064 125.384 120.570 -0.417 0.000 2.754 65 I HA 0.334 4.504 4.170 -0.001 0.000 0.285 65 I C 0.506 176.448 176.117 -0.292 0.000 1.166 65 I CA 0.747 61.737 61.300 -0.516 0.000 1.417 65 I CB 0.913 38.606 38.000 -0.513 0.000 1.382 65 I HN 0.745 nan 8.210 nan 0.000 0.588 66 T N 1.459 116.000 114.554 -0.022 0.000 2.901 66 T HA 0.305 4.654 4.350 -0.001 0.000 0.293 66 T C 0.441 175.047 174.700 -0.155 0.000 1.084 66 T CA -0.740 61.215 62.100 -0.240 0.000 1.008 66 T CB 0.827 69.626 68.868 -0.115 0.000 1.170 66 T HN 0.709 nan 8.240 nan 0.000 0.509 67 W N 0.205 121.505 121.300 -0.000 0.000 2.313 67 W HA -0.058 4.602 4.660 -0.001 0.000 0.293 67 W C 2.353 178.869 176.519 -0.005 0.000 1.216 67 W CA 0.673 58.011 57.345 -0.011 0.000 1.223 67 W CB -0.213 29.239 29.460 -0.013 0.000 1.138 67 W HN 0.674 nan 8.180 nan 0.000 0.535 68 E N -0.179 120.105 120.200 0.139 0.000 2.268 68 E HA -0.165 4.184 4.350 -0.001 0.000 0.195 68 E C 1.788 178.370 176.600 -0.031 0.000 0.995 68 E CA 1.002 57.420 56.400 0.031 0.000 0.836 68 E CB -0.351 29.317 29.700 -0.054 0.000 0.763 68 E HN 0.512 nan 8.360 nan 0.000 0.491 69 H N -0.161 118.890 119.070 -0.032 0.000 2.470 69 H HA 0.115 4.670 4.556 -0.001 0.000 0.289 69 H C 0.892 176.244 175.328 0.039 0.000 1.033 69 H CA 0.723 56.705 56.048 -0.111 0.000 1.331 69 H CB -0.062 29.461 29.762 -0.399 0.000 1.414 69 H HN 0.051 nan 8.280 nan 0.000 0.545 70 A N 0.920 123.826 122.820 0.143 0.000 2.547 70 A HA 0.396 4.715 4.320 -0.001 0.000 0.233 70 A C 1.032 178.622 177.584 0.010 0.000 1.067 70 A CA 0.990 53.083 52.037 0.092 0.000 0.763 70 A CB -0.126 18.956 19.000 0.137 0.000 1.007 70 A HN 0.570 nan 8.150 nan 0.000 0.506 71 G N -0.167 108.459 108.800 -0.289 0.000 2.361 71 G HA2 0.364 4.323 3.960 -0.001 0.000 0.305 71 G HA3 0.364 4.323 3.960 -0.001 0.000 0.305 71 G C -0.853 173.594 174.900 -0.756 0.000 1.367 71 G CA -0.600 44.091 45.100 -0.682 0.000 0.951 71 G HN 0.891 nan 8.290 nan 0.000 0.615 72 R N 0.170 120.233 120.500 -0.728 0.000 2.229 72 R HA 0.651 4.990 4.340 -0.001 0.000 0.328 72 R C -0.976 175.131 176.300 -0.321 0.000 1.009 72 R CA -0.447 55.438 56.100 -0.360 0.000 0.864 72 R CB 0.423 30.619 30.300 -0.173 0.000 1.085 72 R HN 0.483 nan 8.270 nan 0.000 0.453 73 Y N 2.132 122.324 120.300 -0.179 0.000 2.587 73 Y HA 0.588 5.137 4.550 -0.001 0.000 0.337 73 Y C 0.281 176.012 175.900 -0.281 0.000 1.065 73 Y CA -0.821 57.144 58.100 -0.225 0.000 1.126 73 Y CB 1.898 40.242 38.460 -0.194 0.000 1.279 73 Y HN 0.355 nan 8.280 nan 0.000 0.489 74 R N 0.543 120.833 120.500 -0.351 0.000 2.680 74 R HA 0.743 5.082 4.340 -0.001 0.000 0.269 74 R C -1.698 174.266 176.300 -0.561 0.000 1.026 74 R CA -0.727 55.128 56.100 -0.409 0.000 0.889 74 R CB 2.029 32.076 30.300 -0.422 0.000 1.241 74 R HN 0.929 nan 8.270 nan 0.000 0.463 75 c N -0.045 118.412 118.600 -0.239 0.000 3.080 75 c HA 0.936 5.505 4.570 -0.001 0.000 0.307 75 c C -1.238 172.931 174.090 0.132 0.000 1.311 75 c CA -0.961 55.270 56.329 -0.163 0.000 1.533 75 c CB 1.230 43.616 42.510 -0.206 0.000 1.970 75 c HN 0.953 nan 8.230 nan 0.000 0.467 76 Y N -1.499 118.879 120.300 0.131 0.000 2.725 76 Y HA 0.791 5.340 4.550 -0.001 0.000 0.333 76 Y C -1.425 174.629 175.900 0.257 0.000 1.242 76 Y CA -1.566 56.618 58.100 0.140 0.000 1.059 76 Y CB 0.690 39.181 38.460 0.052 0.000 1.306 76 Y HN 1.057 nan 8.280 nan 0.000 0.454 77 Y N -0.009 120.503 120.300 0.353 0.000 2.406 77 Y HA 0.937 5.487 4.550 -0.001 0.000 0.340 77 Y C -0.067 175.944 175.900 0.184 0.000 0.975 77 Y CA -1.124 57.053 58.100 0.128 0.000 1.056 77 Y CB 1.700 40.120 38.460 -0.067 0.000 1.210 77 Y HN 1.544 nan 8.280 nan 0.000 0.448 84 R N -0.812 119.662 120.500 -0.044 0.000 2.869 84 R HA 0.879 5.218 4.340 -0.001 0.000 0.263 84 R C 0.116 176.294 176.300 -0.204 0.000 1.066 84 R CA -0.582 55.464 56.100 -0.091 0.000 0.960 84 R CB 1.418 31.665 30.300 -0.088 0.000 1.221 84 R HN 0.851 nan 8.270 nan 0.000 0.474 85 S N -0.630 114.846 115.700 -0.373 0.000 2.722 85 S HA 0.337 4.806 4.470 -0.001 0.000 0.292 85 S C -0.294 174.184 174.600 -0.203 0.000 1.135 85 S CA -1.006 56.965 58.200 -0.382 0.000 1.003 85 S CB 1.135 63.833 63.200 -0.837 0.000 1.067 85 S HN 0.653 nan 8.310 nan 0.000 0.546 86 E N 0.863 121.002 120.200 -0.101 0.000 2.409 86 E HA 0.274 4.623 4.350 -0.001 0.000 0.257 86 E C -0.240 176.373 176.600 0.022 0.000 1.150 86 E CA -0.226 56.147 56.400 -0.045 0.000 0.942 86 E CB 0.347 30.051 29.700 0.007 0.000 0.979 86 E HN 0.516 nan 8.360 nan 0.000 0.447 87 S N 1.028 116.766 115.700 0.064 0.000 2.576 87 S HA 0.089 4.558 4.470 -0.001 0.000 0.276 87 S C 0.065 174.736 174.600 0.118 0.000 1.339 87 S CA -0.655 57.641 58.200 0.161 0.000 1.039 87 S CB 0.686 64.013 63.200 0.213 0.000 0.902 87 S HN 0.548 nan 8.310 nan 0.000 0.516 88 S N 2.701 118.474 115.700 0.121 0.000 2.596 88 S HA 0.148 4.617 4.470 -0.001 0.000 0.260 88 S C -0.265 174.379 174.600 0.074 0.000 1.336 88 S CA -0.807 57.456 58.200 0.105 0.000 0.993 88 S CB 0.142 63.406 63.200 0.107 0.000 0.923 88 S HN 0.622 nan 8.310 nan 0.000 0.567 89 D N 2.620 123.066 120.400 0.078 0.000 2.378 89 D HA 0.229 4.869 4.640 -0.001 0.000 0.238 89 D C -2.007 174.327 176.300 0.055 0.000 1.180 89 D CA -0.785 53.256 54.000 0.068 0.000 0.895 89 D CB -0.093 40.751 40.800 0.073 0.000 1.192 89 D HN 0.445 nan 8.370 nan 0.000 0.438 90 P HA 0.151 nan 4.420 nan 0.000 0.275 90 P C -0.667 176.669 177.300 0.060 0.000 1.227 90 P CA -0.322 62.805 63.100 0.045 0.000 0.781 90 P CB 0.850 32.585 31.700 0.058 0.000 0.906 91 L N 2.655 123.911 121.223 0.054 0.000 2.319 91 L HA 0.362 4.702 4.340 -0.001 0.000 0.281 91 L C -0.056 176.853 176.870 0.065 0.000 1.005 91 L CA -0.565 54.310 54.840 0.058 0.000 0.828 91 L CB 1.196 43.272 42.059 0.029 0.000 1.227 91 L HN 0.307 nan 8.230 nan 0.000 0.415 92 E N 5.196 125.436 120.200 0.067 0.000 2.130 92 E HA 0.224 4.573 4.350 -0.001 0.000 0.284 92 E C -1.030 175.566 176.600 -0.006 0.000 1.018 92 E CA -0.709 55.720 56.400 0.048 0.000 0.817 92 E CB 2.048 31.897 29.700 0.249 0.000 1.078 92 E HN 0.325 nan 8.360 nan 0.000 0.396 93 L N 4.779 125.967 121.223 -0.057 0.000 2.265 93 L HA 0.251 4.591 4.340 -0.001 0.000 0.288 93 L C -0.993 175.795 176.870 -0.137 0.000 1.058 93 L CA -0.438 54.340 54.840 -0.104 0.000 0.809 93 L CB 1.197 43.204 42.059 -0.086 0.000 1.179 93 L HN 0.247 nan 8.230 nan 0.000 0.429 94 V N 5.687 125.447 119.914 -0.257 0.000 2.628 94 V HA 0.599 4.718 4.120 -0.001 0.000 0.306 94 V C -0.453 175.421 176.094 -0.367 0.000 1.045 94 V CA -0.748 61.289 62.300 -0.437 0.000 0.905 94 V CB 2.090 33.316 31.823 -0.996 0.000 0.997 94 V HN 0.485 nan 8.190 nan 0.000 0.436 95 V N 3.170 122.932 119.914 -0.253 0.000 2.555 95 V HA 0.687 4.806 4.120 -0.001 0.000 0.302 95 V C 0.212 176.329 176.094 0.037 0.000 1.038 95 V CA -0.417 61.821 62.300 -0.104 0.000 0.887 95 V CB 2.145 33.968 31.823 -0.001 0.000 0.991 95 V HN 1.045 nan 8.190 nan 0.000 0.434 96 T N -0.075 114.527 114.554 0.082 0.000 2.940 96 T HA 0.751 5.100 4.350 -0.001 0.000 0.288 96 T C 0.613 175.536 174.700 0.371 0.000 1.033 96 T CA 0.060 62.318 62.100 0.263 0.000 1.033 96 T CB 1.772 70.824 68.868 0.307 0.000 1.079 96 T HN 1.868 nan 8.240 nan 0.000 0.496 97 G N -0.170 108.867 108.800 0.395 0.000 2.159 97 G HA2 0.041 4.000 3.960 -0.001 0.000 0.170 97 G HA3 0.041 4.000 3.960 -0.001 0.000 0.170 97 G C 0.804 175.892 174.900 0.312 0.000 1.007 97 G CA 0.118 45.437 45.100 0.365 0.000 0.672 97 G HN 1.300 nan 8.290 nan 0.000 0.507 98 A N -0.851 121.901 122.820 -0.112 0.000 1.975 98 A HA 0.627 4.946 4.320 -0.001 0.000 0.215 98 A C 0.833 178.039 177.584 -0.629 0.000 1.170 98 A CA 1.242 52.791 52.037 -0.813 0.000 0.656 98 A CB -0.028 18.000 19.000 -1.620 0.000 0.821 98 A HN 0.817 nan 8.150 nan 0.000 0.449 99 Y N -0.926 119.399 120.300 0.042 0.000 2.633 99 Y HA 0.556 5.105 4.550 -0.001 0.000 0.339 99 Y C 0.566 176.520 175.900 0.090 0.000 1.045 99 Y CA -1.618 56.536 58.100 0.090 0.000 1.098 99 Y CB 0.755 39.309 38.460 0.157 0.000 1.296 99 Y HN 0.253 nan 8.280 nan 0.000 0.494 100 I N 0.302 121.041 120.570 0.283 0.000 3.205 100 I HA 0.063 4.232 4.170 -0.001 0.000 0.287 100 I C -0.229 175.976 176.117 0.145 0.000 1.266 100 I CA -0.591 60.816 61.300 0.178 0.000 1.378 100 I CB 0.366 38.462 38.000 0.159 0.000 1.347 100 I HN 0.643 nan 8.210 nan 0.000 0.603 101 K N 4.014 124.472 120.400 0.096 0.000 2.172 101 K HA 0.607 4.926 4.320 -0.001 0.000 0.276 101 K C -2.650 173.978 176.600 0.047 0.000 1.013 101 K CA -1.584 54.736 56.287 0.054 0.000 0.913 101 K CB 1.088 33.605 32.500 0.027 0.000 1.055 101 K HN 0.470 nan 8.250 nan 0.000 0.461 102 P HA 0.144 nan 4.420 nan 0.000 0.282 102 P C -0.799 176.522 177.300 0.036 0.000 1.287 102 P CA -0.480 62.662 63.100 0.070 0.000 0.792 102 P CB 0.717 32.491 31.700 0.124 0.000 1.163 103 T N 0.504 115.086 114.554 0.047 0.000 2.855 103 T HA 0.458 4.807 4.350 -0.001 0.000 0.281 103 T C -0.498 174.208 174.700 0.010 0.000 1.007 103 T CA -0.359 61.752 62.100 0.018 0.000 1.009 103 T CB 0.870 69.749 68.868 0.019 0.000 0.983 103 T HN 0.219 nan 8.240 nan 0.000 0.455 104 L N 3.640 124.860 121.223 -0.006 0.000 2.305 104 L HA 0.721 5.060 4.340 -0.001 0.000 0.284 104 L C -0.189 176.674 176.870 -0.012 0.000 1.013 104 L CA -0.110 54.723 54.840 -0.012 0.000 0.819 104 L CB 1.149 43.198 42.059 -0.016 0.000 1.227 104 L HN 0.828 nan 8.230 nan 0.000 0.417 105 S N 3.516 119.204 115.700 -0.020 0.000 2.599 105 S HA 0.969 5.438 4.470 -0.001 0.000 0.287 105 S C -0.696 173.883 174.600 -0.034 0.000 1.105 105 S CA -0.488 57.699 58.200 -0.022 0.000 0.899 105 S CB 1.767 64.954 63.200 -0.022 0.000 1.100 105 S HN 0.984 nan 8.310 nan 0.000 0.482 106 A N 1.892 124.695 122.820 -0.029 0.000 2.287 106 A HA 0.703 5.023 4.320 -0.001 0.000 0.317 106 A C -0.605 176.955 177.584 -0.040 0.000 1.220 106 A CA -0.695 51.318 52.037 -0.040 0.000 0.835 106 A CB 0.693 19.679 19.000 -0.024 0.000 1.180 106 A HN 0.658 nan 8.150 nan 0.000 0.500 107 Q N 2.634 122.403 119.800 -0.052 0.000 2.333 107 Q HA 0.346 4.685 4.340 -0.001 0.000 0.265 107 Q C -2.075 173.894 176.000 -0.051 0.000 0.989 107 Q CA -1.831 53.942 55.803 -0.050 0.000 0.842 107 Q CB 1.787 30.489 28.738 -0.060 0.000 1.262 107 Q HN 0.493 nan 8.270 nan 0.000 0.451 108 P HA -0.058 nan 4.420 nan 0.000 0.220 108 P C 0.005 177.289 177.300 -0.025 0.000 1.152 108 P CA 0.769 63.851 63.100 -0.031 0.000 0.812 108 P CB 0.565 32.249 31.700 -0.027 0.000 0.792 109 S N -3.673 112.012 115.700 -0.025 0.000 2.625 109 S HA 0.477 4.947 4.470 -0.001 0.000 0.271 109 S C -2.623 171.970 174.600 -0.012 0.000 1.161 109 S CA -1.270 56.921 58.200 -0.015 0.000 0.820 109 S CB 1.372 64.566 63.200 -0.010 0.000 1.137 109 S HN -0.304 nan 8.310 nan 0.000 0.470 110 P HA 0.139 nan 4.420 nan 0.000 0.225 110 P C -0.121 177.194 177.300 0.024 0.000 1.156 110 P CA 0.428 63.543 63.100 0.025 0.000 0.787 110 P CB -0.066 31.660 31.700 0.045 0.000 0.802 111 V N 1.976 121.897 119.914 0.013 0.000 2.427 111 V HA 0.229 4.348 4.120 -0.001 0.000 0.268 111 V C 0.443 176.529 176.094 -0.013 0.000 1.046 111 V CA -0.329 61.976 62.300 0.009 0.000 0.970 111 V CB 0.638 32.467 31.823 0.010 0.000 1.001 111 V HN -0.079 nan 8.190 nan 0.000 0.476 112 V N 2.628 122.526 119.914 -0.027 0.000 3.007 112 V HA 0.680 4.799 4.120 -0.001 0.000 0.311 112 V C -0.389 175.674 176.094 -0.052 0.000 1.120 112 V CA -1.149 61.120 62.300 -0.051 0.000 0.980 112 V CB 2.425 34.196 31.823 -0.087 0.000 1.033 112 V HN 0.646 nan 8.190 nan 0.000 0.429 113 N N 1.834 120.504 118.700 -0.050 0.000 2.530 113 N HA 0.179 4.918 4.740 -0.001 0.000 0.273 113 N C 0.232 175.708 175.510 -0.057 0.000 1.173 113 N CA 0.107 53.132 53.050 -0.041 0.000 0.967 113 N CB 1.528 39.997 38.487 -0.031 0.000 1.109 113 N HN 0.939 nan 8.380 nan 0.000 0.453 114 S N 0.578 116.254 115.700 -0.039 0.000 2.626 114 S HA 0.178 4.647 4.470 -0.001 0.000 0.303 114 S C 1.355 175.930 174.600 -0.042 0.000 1.256 114 S CA 0.935 59.113 58.200 -0.037 0.000 1.069 114 S CB -0.500 62.697 63.200 -0.005 0.000 0.807 114 S HN 0.804 nan 8.310 nan 0.000 0.500 115 G N 3.153 111.918 108.800 -0.059 0.000 2.176 115 G HA2 -0.172 3.787 3.960 -0.001 0.000 0.253 115 G HA3 -0.172 3.787 3.960 -0.001 0.000 0.253 115 G C 0.519 175.379 174.900 -0.066 0.000 0.979 115 G CA 0.188 45.260 45.100 -0.048 0.000 0.641 115 G HN 1.230 nan 8.290 nan 0.000 0.530 116 G N -0.610 108.135 108.800 -0.092 0.000 2.537 116 G HA2 0.579 4.538 3.960 -0.001 0.000 0.297 116 G HA3 0.579 4.538 3.960 -0.001 0.000 0.297 116 G C -0.405 174.422 174.900 -0.122 0.000 1.310 116 G CA -0.270 44.776 45.100 -0.090 0.000 1.027 116 G HN 0.381 nan 8.290 nan 0.000 0.505 117 N N -2.286 116.353 118.700 -0.102 0.000 2.265 117 N HA 0.584 5.323 4.740 -0.001 0.000 0.300 117 N C -1.354 174.094 175.510 -0.103 0.000 1.148 117 N CA -0.445 52.539 53.050 -0.109 0.000 0.772 117 N CB 2.694 41.137 38.487 -0.073 0.000 1.434 117 N HN 0.375 nan 8.380 nan 0.000 0.481 118 V N 2.014 121.859 119.914 -0.114 0.000 2.789 118 V HA 0.536 4.655 4.120 -0.001 0.000 0.311 118 V C -1.297 174.740 176.094 -0.095 0.000 1.073 118 V CA -0.742 61.498 62.300 -0.100 0.000 0.921 118 V CB 1.570 33.328 31.823 -0.108 0.000 1.009 118 V HN 0.497 nan 8.190 nan 0.000 0.426 119 I N 6.720 127.239 120.570 -0.085 0.000 2.325 119 I HA 0.370 4.540 4.170 -0.001 0.000 0.291 119 I C -0.066 175.999 176.117 -0.087 0.000 1.019 119 I CA -0.072 61.177 61.300 -0.086 0.000 1.302 119 I CB 1.117 39.057 38.000 -0.100 0.000 1.401 119 I HN 0.451 nan 8.210 nan 0.000 0.485 120 L N 6.394 127.574 121.223 -0.072 0.000 2.295 120 L HA 0.425 4.765 4.340 -0.001 0.000 0.285 120 L C 0.119 176.982 176.870 -0.011 0.000 1.035 120 L CA -0.455 54.340 54.840 -0.074 0.000 0.806 120 L CB 1.459 43.415 42.059 -0.172 0.000 1.214 120 L HN 0.560 nan 8.230 nan 0.000 0.426 121 Q N 2.707 122.483 119.800 -0.040 0.000 2.333 121 Q HA 0.294 4.633 4.340 -0.001 0.000 0.265 121 Q C -1.393 174.589 176.000 -0.029 0.000 0.989 121 Q CA -0.516 55.256 55.803 -0.052 0.000 0.842 121 Q CB 2.018 30.705 28.738 -0.086 0.000 1.262 121 Q HN 0.697 nan 8.270 nan 0.000 0.451 122 c N 5.061 123.642 118.600 -0.030 0.000 2.239 122 c HA 0.460 5.030 4.570 -0.001 0.000 0.323 122 c C -1.065 172.969 174.090 -0.093 0.000 1.205 122 c CA -0.454 55.871 56.329 -0.007 0.000 1.584 122 c CB -0.692 41.893 42.510 0.124 0.000 2.201 122 c HN 0.835 nan 8.230 nan 0.000 0.475 123 D N 3.033 123.439 120.400 0.009 0.000 2.217 123 D HA 0.428 5.068 4.640 -0.001 0.000 0.243 123 D C -0.581 175.818 176.300 0.164 0.000 1.054 123 D CA 0.213 54.239 54.000 0.043 0.000 0.838 123 D CB 1.622 42.434 40.800 0.020 0.000 1.162 123 D HN 0.465 nan 8.370 nan 0.000 0.472 124 S N 1.192 117.051 115.700 0.265 0.000 2.472 124 S HA 0.094 4.563 4.470 -0.001 0.000 0.303 124 S C 0.645 175.360 174.600 0.191 0.000 1.099 124 S CA -0.607 57.760 58.200 0.278 0.000 1.077 124 S CB 1.575 65.027 63.200 0.419 0.000 1.031 124 S HN 0.556 nan 8.310 nan 0.000 0.487 125 Q N 3.326 123.214 119.800 0.147 0.000 2.436 125 Q HA 0.133 4.472 4.340 -0.001 0.000 0.209 125 Q C -0.495 175.560 176.000 0.091 0.000 0.965 125 Q CA 0.747 56.610 55.803 0.101 0.000 0.910 125 Q CB 0.277 29.066 28.738 0.084 0.000 0.980 125 Q HN 0.516 nan 8.270 nan 0.000 0.491 126 V N 0.781 120.772 119.914 0.127 0.000 2.760 126 V HA 0.537 4.656 4.120 -0.001 0.000 0.309 126 V C -0.610 175.502 176.094 0.030 0.000 1.077 126 V CA -0.758 61.571 62.300 0.049 0.000 0.910 126 V CB 1.621 33.467 31.823 0.038 0.000 1.008 126 V HN 0.270 nan 8.190 nan 0.000 0.424 127 A N 4.358 127.114 122.820 -0.107 0.000 2.498 127 A HA 0.667 4.986 4.320 -0.001 0.000 0.239 127 A C -0.901 176.404 177.584 -0.465 0.000 1.068 127 A CA 0.712 52.669 52.037 -0.133 0.000 0.766 127 A CB -0.088 18.832 19.000 -0.133 0.000 1.003 127 A HN 0.653 nan 8.150 nan 0.000 0.497 128 F N -0.532 119.355 119.950 -0.103 0.000 2.641 128 F HA 0.310 4.836 4.527 -0.001 0.000 0.308 128 F C 0.295 175.994 175.800 -0.168 0.000 1.105 128 F CA -0.307 57.537 58.000 -0.259 0.000 0.964 128 F CB 2.313 40.966 39.000 -0.578 0.000 1.294 128 F HN 0.688 nan 8.300 nan 0.000 0.442 129 D N -0.530 119.871 120.400 0.002 0.000 2.349 129 D HA 0.337 4.976 4.640 -0.001 0.000 0.214 129 D C 0.362 176.598 176.300 -0.105 0.000 1.063 129 D CA 0.084 54.081 54.000 -0.006 0.000 0.847 129 D CB 0.653 41.452 40.800 -0.001 0.000 0.933 129 D HN 0.628 nan 8.370 nan 0.000 0.513 130 G N -0.641 107.902 108.800 -0.428 0.000 2.701 130 G HA2 0.535 4.494 3.960 -0.001 0.000 0.300 130 G HA3 0.535 4.494 3.960 -0.001 0.000 0.300 130 G C -1.619 172.516 174.900 -1.274 0.000 1.410 130 G CA -0.812 43.715 45.100 -0.955 0.000 1.014 130 G HN 0.029 nan 8.290 nan 0.000 0.509 131 F N 0.354 119.943 119.950 -0.601 0.000 2.577 131 F HA 0.807 5.333 4.527 -0.001 0.000 0.318 131 F C 0.438 176.196 175.800 -0.071 0.000 1.065 131 F CA -0.838 56.990 58.000 -0.286 0.000 0.929 131 F CB 2.967 41.964 39.000 -0.003 0.000 1.237 131 F HN 0.450 nan 8.300 nan 0.000 0.468 132 S N 1.786 117.505 115.700 0.031 0.000 2.536 132 S HA 0.770 5.239 4.470 -0.001 0.000 0.287 132 S C -2.049 172.462 174.600 -0.148 0.000 1.101 132 S CA -0.459 57.666 58.200 -0.125 0.000 0.950 132 S CB 1.333 64.012 63.200 -0.869 0.000 1.056 132 S HN 0.547 nan 8.310 nan 0.000 0.481 133 L N 5.054 126.088 121.223 -0.315 0.000 2.372 133 L HA 0.717 5.056 4.340 -0.001 0.000 0.274 133 L C -1.315 175.563 176.870 0.015 0.000 0.988 133 L CA -0.153 54.461 54.840 -0.377 0.000 0.833 133 L CB 0.608 41.990 42.059 -1.129 0.000 1.236 133 L HN 0.789 nan 8.230 nan 0.000 0.410 134 c N 3.557 122.284 118.600 0.212 0.000 2.493 134 c HA 0.587 5.156 4.570 -0.001 0.000 0.326 134 c C -0.182 174.035 174.090 0.213 0.000 1.200 134 c CA -1.077 55.410 56.329 0.264 0.000 1.739 134 c CB 1.588 44.316 42.510 0.364 0.000 2.300 134 c HN 0.814 nan 8.230 nan 0.000 0.500 135 K N 2.492 122.927 120.400 0.059 0.000 2.367 135 K HA 0.282 4.601 4.320 -0.001 0.000 0.263 135 K C 0.201 176.736 176.600 -0.110 0.000 1.000 135 K CA -0.055 56.097 56.287 -0.224 0.000 0.891 135 K CB 0.609 32.876 32.500 -0.388 0.000 1.117 135 K HN 0.744 nan 8.250 nan 0.000 0.443 144 c N 1.802 120.518 118.600 0.194 0.000 2.399 144 c HA 0.781 5.351 4.570 -0.001 0.000 0.348 144 c C -0.048 174.165 174.090 0.205 0.000 1.183 144 c CA -0.789 55.672 56.329 0.221 0.000 2.023 144 c CB 0.893 43.598 42.510 0.324 0.000 2.361 144 c HN 0.670 nan 8.230 nan 0.000 0.521 145 L N 2.405 123.730 121.223 0.169 0.000 2.334 145 L HA 0.491 4.830 4.340 -0.001 0.000 0.276 145 L C -0.446 176.616 176.870 0.320 0.000 1.014 145 L CA 0.090 55.074 54.840 0.240 0.000 0.815 145 L CB 1.231 43.452 42.059 0.270 0.000 1.268 145 L HN 0.672 nan 8.230 nan 0.000 0.428 146 N N 0.816 119.732 118.700 0.361 0.000 2.372 146 N HA 0.677 5.416 4.740 -0.001 0.000 0.285 146 N C -1.165 174.536 175.510 0.318 0.000 1.008 146 N CA -0.290 52.978 53.050 0.363 0.000 0.880 146 N CB 1.919 40.593 38.487 0.311 0.000 1.239 146 N HN 0.509 nan 8.380 nan 0.000 0.484 147 S N 1.050 116.917 115.700 0.279 0.000 2.599 147 S HA 0.553 5.023 4.470 -0.001 0.000 0.287 147 S C -1.250 173.365 174.600 0.024 0.000 1.105 147 S CA -0.762 57.432 58.200 -0.010 0.000 0.899 147 S CB 0.755 63.599 63.200 -0.594 0.000 1.100 147 S HN 0.452 nan 8.310 nan 0.000 0.482 148 Q N 1.616 121.400 119.800 -0.027 0.000 2.180 148 Q HA 0.616 4.955 4.340 -0.001 0.000 0.241 148 Q C -2.561 173.433 176.000 -0.011 0.000 0.970 148 Q CA -1.813 53.999 55.803 0.016 0.000 0.919 148 Q CB -0.611 28.131 28.738 0.007 0.000 1.222 148 Q HN 0.363 nan 8.270 nan 0.000 0.482 149 P HA -0.046 nan 4.420 nan 0.000 0.272 149 P C -1.212 176.042 177.300 -0.076 0.000 1.248 149 P CA 0.055 63.135 63.100 -0.034 0.000 0.799 149 P CB 0.287 32.015 31.700 0.046 0.000 0.997 150 H N -0.237 118.711 119.070 -0.202 0.000 2.489 150 H HA 0.571 5.126 4.556 -0.001 0.000 0.343 150 H C 1.099 176.355 175.328 -0.120 0.000 1.086 150 H CA -0.116 55.826 56.048 -0.176 0.000 1.198 150 H CB 1.002 30.631 29.762 -0.221 0.000 1.490 150 H HN 0.412 nan 8.280 nan 0.000 0.504 151 A N 5.023 127.452 122.820 -0.651 0.000 1.827 151 A HA -0.336 3.983 4.320 -0.001 0.000 0.262 151 A C 1.425 178.717 177.584 -0.487 0.000 2.408 151 A CA 2.347 54.060 52.037 -0.539 0.000 0.827 151 A CB -0.784 17.945 19.000 -0.453 0.000 0.840 151 A HN 0.777 nan 8.150 nan 0.000 0.513 152 R N -0.216 119.877 120.500 -0.679 0.000 2.287 152 R HA 0.484 4.823 4.340 -0.001 0.000 0.316 152 R C -0.418 175.796 176.300 -0.143 0.000 1.050 152 R CA 0.586 56.517 56.100 -0.282 0.000 0.983 152 R CB 0.060 30.268 30.300 -0.153 0.000 1.140 152 R HN 0.924 nan 8.270 nan 0.000 0.528 153 G N 0.521 109.263 108.800 -0.098 0.000 2.498 153 G HA2 0.034 3.993 3.960 -0.001 0.000 0.301 153 G HA3 0.034 3.993 3.960 -0.001 0.000 0.301 153 G C -1.409 173.475 174.900 -0.028 0.000 1.577 153 G CA -0.655 44.432 45.100 -0.022 0.000 0.868 153 G HN 0.255 nan 8.290 nan 0.000 0.599 154 S N 0.833 116.531 115.700 -0.003 0.000 3.729 154 S HA 0.488 4.957 4.470 -0.001 0.000 0.235 154 S C 0.786 175.420 174.600 0.057 0.000 1.367 154 S CA 0.821 59.030 58.200 0.014 0.000 0.907 154 S CB -0.645 62.563 63.200 0.013 0.000 1.471 154 S HN 2.157 nan 8.310 nan 0.000 0.476 155 S N 2.218 117.966 115.700 0.080 0.000 3.956 155 S HA -0.147 4.322 4.470 -0.001 0.000 0.543 155 S C -0.474 174.207 174.600 0.134 0.000 0.751 155 S CA 0.583 58.926 58.200 0.238 0.000 1.360 155 S CB -0.962 62.413 63.200 0.292 0.000 0.824 155 S HN 1.047 nan 8.310 nan 0.000 0.719 156 R N 1.727 122.098 120.500 -0.215 0.000 2.566 156 R HA 0.749 5.088 4.340 -0.001 0.000 0.271 156 R C -1.100 174.746 176.300 -0.756 0.000 1.071 156 R CA -0.150 55.654 56.100 -0.493 0.000 0.915 156 R CB 1.390 31.591 30.300 -0.165 0.000 1.228 156 R HN 0.731 nan 8.270 nan 0.000 0.449 157 A N 5.462 127.667 122.820 -1.024 0.000 2.365 157 A HA 0.625 4.944 4.320 -0.001 0.000 0.318 157 A C -0.562 176.766 177.584 -0.427 0.000 1.091 157 A CA -0.954 50.648 52.037 -0.724 0.000 0.763 157 A CB 1.304 19.856 19.000 -0.748 0.000 1.248 157 A HN 0.703 nan 8.150 nan 0.000 0.442 158 I N -0.484 119.800 120.570 -0.476 0.000 2.474 158 I HA 0.824 4.994 4.170 -0.001 0.000 0.294 158 I C -1.913 173.946 176.117 -0.430 0.000 1.005 158 I CA -0.838 60.253 61.300 -0.347 0.000 1.113 158 I CB 1.096 38.819 38.000 -0.462 0.000 1.289 158 I HN 0.420 nan 8.210 nan 0.000 0.436 159 F N 3.404 123.253 119.950 -0.168 0.000 2.561 159 F HA 0.538 5.064 4.527 -0.001 0.000 0.321 159 F C 0.631 176.352 175.800 -0.131 0.000 1.065 159 F CA -0.879 57.048 58.000 -0.122 0.000 0.934 159 F CB 2.007 40.947 39.000 -0.101 0.000 1.215 159 F HN 0.590 nan 8.300 nan 0.000 0.471 160 S N 2.807 118.561 115.700 0.091 0.000 2.498 160 S HA 0.690 5.159 4.470 -0.001 0.000 0.324 160 S C -1.113 173.505 174.600 0.029 0.000 1.071 160 S CA -0.561 57.648 58.200 0.015 0.000 1.113 160 S CB 0.235 63.431 63.200 -0.007 0.000 0.976 160 S HN 0.681 nan 8.310 nan 0.000 0.462 161 V N 2.105 122.003 119.914 -0.026 0.000 2.513 161 V HA 1.073 5.192 4.120 -0.001 0.000 0.299 161 V C 0.417 176.467 176.094 -0.074 0.000 1.035 161 V CA 0.144 62.441 62.300 -0.005 0.000 0.889 161 V CB 0.697 32.511 31.823 -0.015 0.000 0.988 161 V HN 1.371 nan 8.190 nan 0.000 0.440 162 G N 3.467 112.237 108.800 -0.051 0.000 2.350 162 G HA2 0.432 4.391 3.960 -0.001 0.000 0.304 162 G HA3 0.432 4.391 3.960 -0.001 0.000 0.304 162 G C -3.553 171.330 174.900 -0.027 0.000 1.421 162 G CA -0.689 44.335 45.100 -0.127 0.000 0.934 162 G HN 0.760 nan 8.290 nan 0.000 0.632 163 P HA 0.447 nan 4.420 nan 0.000 0.276 163 P C 0.471 177.651 177.300 -0.200 0.000 1.230 163 P CA -0.450 62.593 63.100 -0.094 0.000 0.776 163 P CB 1.338 33.020 31.700 -0.030 0.000 0.888 164 V N 0.647 120.328 119.914 -0.389 0.000 2.904 164 V HA 0.816 4.935 4.120 -0.001 0.000 0.305 164 V C -0.125 175.837 176.094 -0.220 0.000 1.067 164 V CA -0.485 61.379 62.300 -0.727 0.000 1.044 164 V CB 1.407 32.652 31.823 -0.962 0.000 1.050 164 V HN 0.683 nan 8.190 nan 0.000 0.475 165 S N 1.140 116.871 115.700 0.050 0.000 2.536 165 S HA 0.615 5.084 4.470 -0.001 0.000 0.271 165 S C -2.384 172.398 174.600 0.303 0.000 1.134 165 S CA -1.126 57.180 58.200 0.177 0.000 0.897 165 S CB 1.777 65.097 63.200 0.201 0.000 1.094 165 S HN 0.501 nan 8.310 nan 0.000 0.473 166 P HA -0.132 nan 4.420 nan 0.000 0.216 166 P C 1.710 179.092 177.300 0.137 0.000 1.150 166 P CA 1.838 65.030 63.100 0.153 0.000 0.837 166 P CB -0.129 31.623 31.700 0.085 0.000 0.786 167 S N -1.759 114.008 115.700 0.112 0.000 2.493 167 S HA -0.099 4.370 4.470 -0.001 0.000 0.243 167 S C 0.921 175.527 174.600 0.010 0.000 0.991 167 S CA 0.635 58.866 58.200 0.052 0.000 0.957 167 S CB -0.661 62.566 63.200 0.045 0.000 0.756 167 S HN 0.076 nan 8.310 nan 0.000 0.521 168 R N 0.842 121.384 120.500 0.069 0.000 2.854 168 R HA 0.473 4.813 4.340 -0.001 0.000 0.271 168 R C -0.631 175.454 176.300 -0.359 0.000 0.994 168 R CA -1.068 54.921 56.100 -0.185 0.000 0.945 168 R CB 1.189 31.294 30.300 -0.324 0.000 1.194 168 R HN 0.330 nan 8.270 nan 0.000 0.476 169 R N 1.030 121.129 120.500 -0.668 0.000 2.298 169 R HA 0.184 4.523 4.340 -0.001 0.000 0.310 169 R C -1.040 174.664 176.300 -0.993 0.000 1.068 169 R CA -0.029 55.623 56.100 -0.747 0.000 0.957 169 R CB 0.470 30.271 30.300 -0.832 0.000 1.003 169 R HN 0.558 nan 8.270 nan 0.000 0.454 170 W N 3.614 124.795 121.300 -0.198 0.000 2.319 170 W HA 0.316 4.976 4.660 -0.001 0.000 0.288 170 W C -1.126 175.498 176.519 0.175 0.000 0.959 170 W CA -0.626 56.696 57.345 -0.038 0.000 1.784 170 W CB 0.715 30.269 29.460 0.157 0.000 1.848 170 W HN 0.492 nan 8.180 nan 0.000 0.408 171 W N 2.326 123.521 121.300 -0.175 0.000 2.429 171 W HA 0.492 5.151 4.660 -0.001 0.000 0.314 171 W C -0.603 175.747 176.519 -0.281 0.000 1.062 171 W CA -1.969 55.313 57.345 -0.105 0.000 1.211 171 W CB 0.218 29.625 29.460 -0.089 0.000 1.305 171 W HN 0.101 nan 8.180 nan 0.000 0.476 172 Y N 1.613 122.061 120.300 0.245 0.000 2.602 172 Y HA 0.744 5.294 4.550 -0.001 0.000 0.342 172 Y C 0.384 176.315 175.900 0.052 0.000 1.029 172 Y CA -1.364 56.816 58.100 0.132 0.000 1.080 172 Y CB 2.182 40.696 38.460 0.090 0.000 1.284 172 Y HN 0.172 nan 8.280 nan 0.000 0.485 173 R N 0.598 121.221 120.500 0.205 0.000 2.643 173 R HA 0.690 5.029 4.340 -0.001 0.000 0.269 173 R C -1.826 174.446 176.300 -0.048 0.000 1.037 173 R CA -0.758 55.351 56.100 0.014 0.000 0.894 173 R CB 1.805 32.082 30.300 -0.038 0.000 1.238 173 R HN 0.884 nan 8.270 nan 0.000 0.459 174 c N -0.064 118.422 118.600 -0.191 0.000 2.707 174 c HA 0.829 5.398 4.570 -0.001 0.000 0.313 174 c C -1.090 172.820 174.090 -0.300 0.000 1.209 174 c CA -0.983 55.256 56.329 -0.150 0.000 1.635 174 c CB 0.591 43.062 42.510 -0.065 0.000 2.206 174 c HN 0.775 nan 8.230 nan 0.000 0.485 175 Y N 0.748 120.997 120.300 -0.086 0.000 2.536 175 Y HA 0.746 5.295 4.550 -0.001 0.000 0.347 175 Y C 0.470 176.166 175.900 -0.340 0.000 1.000 175 Y CA -0.402 57.607 58.100 -0.151 0.000 1.051 175 Y CB 1.913 40.273 38.460 -0.166 0.000 1.259 175 Y HN 1.119 nan 8.280 nan 0.000 0.468 176 A N 2.147 124.759 122.820 -0.347 0.000 2.340 176 A HA 0.876 5.195 4.320 -0.001 0.000 0.331 176 A C -1.767 175.268 177.584 -0.914 0.000 1.140 176 A CA -0.613 50.791 52.037 -1.054 0.000 0.801 176 A CB 0.740 18.945 19.000 -1.326 0.000 1.234 176 A HN 0.778 nan 8.150 nan 0.000 0.469 177 Y N -0.379 119.379 120.300 -0.904 0.000 2.624 177 Y HA 0.640 5.189 4.550 -0.001 0.000 0.334 177 Y C -1.290 174.631 175.900 0.036 0.000 1.155 177 Y CA -1.646 56.266 58.100 -0.314 0.000 1.046 177 Y CB 1.034 39.505 38.460 0.019 0.000 1.316 177 Y HN 0.560 nan 8.280 nan 0.000 0.457 178 D N 1.285 121.990 120.400 0.507 0.000 2.198 178 D HA 0.171 4.810 4.640 -0.001 0.000 0.245 178 D C 0.798 177.353 176.300 0.424 0.000 1.079 178 D CA 0.384 54.593 54.000 0.347 0.000 0.854 178 D CB 2.061 42.975 40.800 0.190 0.000 1.148 178 D HN 0.789 nan 8.370 nan 0.000 0.456 179 S N 3.199 119.086 115.700 0.313 0.000 2.469 179 S HA -0.150 4.319 4.470 -0.001 0.000 0.238 179 S C 1.390 176.082 174.600 0.154 0.000 0.998 179 S CA 0.424 58.793 58.200 0.282 0.000 0.957 179 S CB -0.145 63.175 63.200 0.201 0.000 0.764 179 S HN 0.542 nan 8.310 nan 0.000 0.514 180 N N 1.168 119.948 118.700 0.134 0.000 2.272 180 N HA -0.039 4.700 4.740 -0.001 0.000 0.185 180 N C 0.232 175.807 175.510 0.108 0.000 1.014 180 N CA 1.138 54.248 53.050 0.100 0.000 0.870 180 N CB -0.041 38.494 38.487 0.080 0.000 0.975 180 N HN 0.423 nan 8.380 nan 0.000 0.433 181 S N 0.203 115.984 115.700 0.135 0.000 2.317 181 S HA 0.235 4.704 4.470 -0.001 0.000 0.144 181 S C -2.069 172.560 174.600 0.048 0.000 1.660 181 S CA -1.158 57.116 58.200 0.123 0.000 1.273 181 S CB 0.915 64.208 63.200 0.154 0.000 1.330 181 S HN 0.043 nan 8.310 nan 0.000 0.395 182 P HA -0.112 nan 4.420 nan 0.000 0.227 182 P C 0.104 176.952 177.300 -0.754 0.000 1.145 182 P CA 0.991 63.736 63.100 -0.593 0.000 0.769 182 P CB -0.268 31.030 31.700 -0.671 0.000 0.769 183 Y N -0.520 119.724 120.300 -0.092 0.000 2.636 183 Y HA 0.344 4.893 4.550 -0.001 0.000 0.260 183 Y C 0.573 176.334 175.900 -0.232 0.000 1.177 183 Y CA -0.469 57.498 58.100 -0.222 0.000 1.209 183 Y CB 0.323 38.703 38.460 -0.133 0.000 1.166 183 Y HN -0.069 nan 8.280 nan 0.000 0.531 184 E N 0.592 120.817 120.200 0.043 0.000 2.267 184 E HA 0.169 4.518 4.350 -0.001 0.000 0.248 184 E C -1.261 175.503 176.600 0.274 0.000 0.899 184 E CA -0.617 55.839 56.400 0.092 0.000 0.764 184 E CB 0.956 30.678 29.700 0.038 0.000 1.227 184 E HN 0.130 nan 8.360 nan 0.000 0.421 185 W N 1.412 122.733 121.300 0.035 0.000 2.497 185 W HA 0.294 4.953 4.660 -0.001 0.000 0.359 185 W C 1.091 177.667 176.519 0.096 0.000 1.131 185 W CA -1.472 55.936 57.345 0.105 0.000 1.280 185 W CB 0.714 30.174 29.460 0.000 0.000 1.319 185 W HN 0.360 nan 8.180 nan 0.000 0.626 186 S N 0.698 116.672 115.700 0.457 0.000 2.641 186 S HA 0.358 4.827 4.470 -0.001 0.000 0.251 186 S C 0.174 175.004 174.600 0.385 0.000 1.332 186 S CA -0.580 57.804 58.200 0.307 0.000 0.968 186 S CB 0.089 63.398 63.200 0.183 0.000 0.987 186 S HN 0.337 nan 8.310 nan 0.000 0.587 187 L N 2.231 123.600 121.223 0.244 0.000 2.467 187 L HA 0.330 4.669 4.340 -0.001 0.000 0.270 187 L C -1.693 175.243 176.870 0.109 0.000 1.205 187 L CA -1.875 53.093 54.840 0.213 0.000 0.828 187 L CB 0.172 42.309 42.059 0.130 0.000 1.101 187 L HN 0.582 nan 8.230 nan 0.000 0.479 188 P HA 0.066 nan 4.420 nan 0.000 0.274 188 P C -0.757 176.398 177.300 -0.242 0.000 1.237 188 P CA -0.483 62.365 63.100 -0.420 0.000 0.793 188 P CB 1.081 32.656 31.700 -0.209 0.000 0.977 189 S N 0.749 116.269 115.700 -0.300 0.000 2.624 189 S HA 0.193 4.662 4.470 -0.001 0.000 0.263 189 S C 0.169 174.709 174.600 -0.099 0.000 1.287 189 S CA -0.597 57.519 58.200 -0.141 0.000 0.990 189 S CB -0.003 63.126 63.200 -0.117 0.000 0.950 189 S HN 0.351 nan 8.310 nan 0.000 0.561 190 D N 0.369 120.734 120.400 -0.059 0.000 2.378 190 D HA 0.153 4.792 4.640 -0.001 0.000 0.238 190 D C 0.040 176.308 176.300 -0.054 0.000 1.180 190 D CA -0.169 53.800 54.000 -0.052 0.000 0.895 190 D CB 0.197 40.972 40.800 -0.041 0.000 1.192 190 D HN 0.487 nan 8.370 nan 0.000 0.438 191 L N 1.952 123.132 121.223 -0.072 0.000 2.410 191 L HA 0.153 4.492 4.340 -0.001 0.000 0.273 191 L C -0.826 176.003 176.870 -0.067 0.000 1.152 191 L CA -0.151 54.640 54.840 -0.081 0.000 0.855 191 L CB 0.452 42.402 42.059 -0.180 0.000 1.129 191 L HN 0.205 nan 8.230 nan 0.000 0.463 192 L N 5.573 126.806 121.223 0.017 0.000 2.298 192 L HA 0.455 4.794 4.340 -0.001 0.000 0.284 192 L C -0.480 176.476 176.870 0.144 0.000 1.013 192 L CA 0.039 54.917 54.840 0.065 0.000 0.824 192 L CB 1.195 43.316 42.059 0.104 0.000 1.221 192 L HN 0.746 nan 8.230 nan 0.000 0.418 193 E N 5.285 125.534 120.200 0.082 0.000 2.134 193 E HA 0.344 4.693 4.350 -0.001 0.000 0.278 193 E C -1.241 175.520 176.600 0.267 0.000 0.959 193 E CA -0.630 55.895 56.400 0.208 0.000 0.783 193 E CB 0.978 30.694 29.700 0.026 0.000 1.095 193 E HN 0.674 nan 8.360 nan 0.000 0.399 194 L N 4.984 126.443 121.223 0.394 0.000 2.305 194 L HA 0.217 4.556 4.340 -0.001 0.000 0.281 194 L C -0.161 176.858 176.870 0.249 0.000 1.085 194 L CA -0.671 54.339 54.840 0.284 0.000 0.813 194 L CB 0.749 42.992 42.059 0.307 0.000 1.157 194 L HN 0.507 nan 8.230 nan 0.000 0.436 195 L N 4.854 126.165 121.223 0.146 0.000 2.314 195 L HA 0.280 4.619 4.340 -0.001 0.000 0.275 195 L C 0.030 176.945 176.870 0.074 0.000 1.068 195 L CA -0.034 54.879 54.840 0.122 0.000 0.894 195 L CB 1.055 43.165 42.059 0.085 0.000 1.275 195 L HN 0.238 nan 8.230 nan 0.000 0.432 196 V N 4.227 124.192 119.914 0.085 0.000 2.924 196 V HA 0.109 4.228 4.120 -0.001 0.000 0.305 196 V C 0.575 176.689 176.094 0.034 0.000 1.073 196 V CA -0.344 61.968 62.300 0.020 0.000 1.098 196 V CB 1.331 33.178 31.823 0.038 0.000 1.000 196 V HN 0.446 nan 8.190 nan 0.000 0.484 197 L N 0.000 121.229 121.223 0.009 0.000 2.949 197 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 197 L CA 0.000 54.849 54.840 0.016 0.000 0.813 197 L CB 0.000 42.061 42.059 0.004 0.000 0.961 197 L HN 0.000 nan 8.230 nan 0.000 0.502