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 3dn7_1_B DATA FIRST_RESID -2 DATA SEQUENCE SNAXHTALIN HIRKFIFLTD EDAGTLSAFF QLKKVRKKET LLKTGEICRI DATA SEQUENCE NYFVVKGCLR LFFIDEKGIE QTTQFAIENW WLSDYXAFQK QQPADFYIQS DATA SEQUENCE VENCELLSIT YTEQENLFER IPALERYFRL VYQKSFAAAQ LRSKFQH 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 -2 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.642 174.600 0.070 0.000 1.055 -2 S CA 0.000 58.234 58.200 0.056 0.000 1.107 -2 S CB 0.000 63.234 63.200 0.057 0.000 0.593 -1 N N 0.641 119.393 118.700 0.088 0.000 2.853 -1 N HA 0.782 5.522 4.740 -0.000 0.000 0.258 -1 N C -0.346 175.177 175.510 0.022 0.000 1.444 -1 N CA -0.265 52.809 53.050 0.041 0.000 0.837 -1 N CB 0.888 39.389 38.487 0.023 0.000 1.489 -1 N HN 0.836 nan 8.380 nan 0.000 0.529 3 T N 1.111 115.715 114.554 0.083 0.000 2.699 3 T HA -0.212 4.138 4.350 -0.000 0.000 0.268 3 T C 2.188 176.897 174.700 0.015 0.000 1.036 3 T CA 1.559 63.675 62.100 0.027 0.000 1.147 3 T CB -0.385 68.496 68.868 0.021 0.000 0.862 3 T HN 0.462 nan 8.240 nan 0.000 0.446 4 A N 1.145 123.992 122.820 0.045 0.000 1.908 4 A HA -0.039 4.281 4.320 -0.000 0.000 0.218 4 A C 2.247 179.886 177.584 0.091 0.000 1.181 4 A CA 1.453 53.550 52.037 0.100 0.000 0.627 4 A CB -0.769 18.323 19.000 0.155 0.000 0.818 4 A HN 0.423 nan 8.150 nan 0.000 0.445 5 L N -0.127 121.056 121.223 -0.067 0.000 2.027 5 L HA -0.051 4.288 4.340 -0.000 0.000 0.206 5 L C 2.209 178.877 176.870 -0.336 0.000 1.074 5 L CA 1.711 56.254 54.840 -0.494 0.000 0.745 5 L CB -0.498 41.139 42.059 -0.702 0.000 0.898 5 L HN 0.417 nan 8.230 nan 0.000 0.433 6 I N 0.013 120.457 120.570 -0.210 0.000 2.179 6 I HA -0.305 3.865 4.170 -0.000 0.000 0.242 6 I C 2.128 178.155 176.117 -0.150 0.000 1.088 6 I CA 1.214 62.400 61.300 -0.190 0.000 1.357 6 I CB -0.616 37.307 38.000 -0.129 0.000 1.051 6 I HN 0.358 nan 8.210 nan 0.000 0.409 7 N N 0.075 118.729 118.700 -0.077 0.000 2.069 7 N HA -0.261 4.479 4.740 -0.000 0.000 0.191 7 N C 1.887 177.384 175.510 -0.022 0.000 1.031 7 N CA 1.600 54.624 53.050 -0.044 0.000 0.852 7 N CB -0.642 37.848 38.487 0.006 0.000 1.018 7 N HN 0.443 nan 8.380 nan 0.000 0.423 8 H N 0.586 119.625 119.070 -0.053 0.000 2.321 8 H HA 0.130 4.686 4.556 -0.000 0.000 0.300 8 H C 2.065 177.432 175.328 0.066 0.000 1.087 8 H CA 1.354 57.443 56.048 0.070 0.000 1.319 8 H CB -0.310 29.589 29.762 0.228 0.000 1.379 8 H HN 0.142 nan 8.280 nan 0.000 0.501 9 I N 0.037 120.471 120.570 -0.227 0.000 2.226 9 I HA -0.256 3.914 4.170 -0.000 0.000 0.245 9 I C 2.336 178.331 176.117 -0.203 0.000 1.100 9 I CA 1.315 62.311 61.300 -0.507 0.000 1.374 9 I CB -0.250 37.306 38.000 -0.740 0.000 1.057 9 I HN 0.242 nan 8.210 nan 0.000 0.413 10 R N 0.704 121.082 120.500 -0.203 0.000 2.285 10 R HA -0.095 4.245 4.340 -0.000 0.000 0.213 10 R C 2.047 178.213 176.300 -0.223 0.000 1.068 10 R CA 0.617 56.612 56.100 -0.175 0.000 1.004 10 R CB -0.115 30.087 30.300 -0.164 0.000 0.873 10 R HN 0.383 nan 8.270 nan 0.000 0.467 11 K N -0.457 119.711 120.400 -0.387 0.000 2.209 11 K HA -0.122 4.198 4.320 -0.000 0.000 0.204 11 K C 0.898 177.008 176.600 -0.816 0.000 1.048 11 K CA 1.299 57.148 56.287 -0.729 0.000 0.940 11 K CB 0.097 31.847 32.500 -1.249 0.000 0.729 11 K HN 0.147 nan 8.250 nan 0.000 0.451 12 F N -0.439 119.476 119.950 -0.058 0.000 2.711 12 F HA 0.286 4.813 4.527 -0.000 0.000 0.296 12 F C 0.940 176.752 175.800 0.021 0.000 1.096 12 F CA -0.664 57.328 58.000 -0.014 0.000 1.280 12 F CB 0.430 39.438 39.000 0.012 0.000 1.060 12 F HN -0.134 nan 8.300 nan 0.000 0.608 13 I N -4.206 116.456 120.570 0.153 0.000 3.191 13 I HA 0.505 4.675 4.170 -0.000 0.000 0.313 13 I C -1.424 174.761 176.117 0.113 0.000 1.193 13 I CA -1.312 60.075 61.300 0.144 0.000 0.968 13 I CB 2.345 40.432 38.000 0.146 0.000 1.262 13 I HN -0.165 nan 8.210 nan 0.000 0.456 14 F N 3.709 123.661 119.950 0.003 0.000 2.410 14 F HA 0.728 5.255 4.527 -0.000 0.000 0.348 14 F C -1.151 174.640 175.800 -0.014 0.000 1.106 14 F CA -0.427 57.566 58.000 -0.011 0.000 1.163 14 F CB 1.328 40.328 39.000 -0.002 0.000 1.129 14 F HN 0.469 nan 8.300 nan 0.000 0.516 15 L N 6.109 126.933 121.223 -0.665 0.000 2.476 15 L HA 0.369 4.709 4.340 -0.000 0.000 0.269 15 L C -0.253 176.242 176.870 -0.625 0.000 0.965 15 L CA -0.287 54.279 54.840 -0.458 0.000 0.845 15 L CB 1.866 43.760 42.059 -0.274 0.000 1.259 15 L HN 0.807 nan 8.230 nan 0.000 0.403 16 T N -0.746 113.549 114.554 -0.432 0.000 2.788 16 T HA 0.187 4.537 4.350 -0.000 0.000 0.287 16 T C 0.711 175.301 174.700 -0.183 0.000 1.007 16 T CA -0.358 61.568 62.100 -0.291 0.000 1.005 16 T CB 0.653 69.460 68.868 -0.101 0.000 1.012 16 T HN 0.568 nan 8.240 nan 0.000 0.530 17 D N 0.376 120.698 120.400 -0.130 0.000 2.144 17 D HA -0.082 4.558 4.640 -0.000 0.000 0.199 17 D C 2.081 178.340 176.300 -0.069 0.000 0.984 17 D CA 0.991 54.935 54.000 -0.093 0.000 0.834 17 D CB -0.016 40.743 40.800 -0.067 0.000 0.955 17 D HN 0.623 nan 8.370 nan 0.000 0.465 18 E N 0.957 121.127 120.200 -0.051 0.000 2.072 18 E HA -0.130 4.220 4.350 -0.000 0.000 0.191 18 E C 1.636 178.218 176.600 -0.030 0.000 0.985 18 E CA 0.704 57.085 56.400 -0.032 0.000 0.801 18 E CB -0.322 29.371 29.700 -0.012 0.000 0.750 18 E HN 0.359 nan 8.360 nan 0.000 0.452 19 D N 1.020 121.399 120.400 -0.035 0.000 2.117 19 D HA -0.108 4.532 4.640 -0.000 0.000 0.197 19 D C 1.889 178.168 176.300 -0.035 0.000 0.987 19 D CA 1.566 55.553 54.000 -0.022 0.000 0.829 19 D CB -0.244 40.531 40.800 -0.041 0.000 0.961 19 D HN 0.160 nan 8.370 nan 0.000 0.460 20 A N 0.937 123.712 122.820 -0.075 0.000 1.883 20 A HA -0.092 4.228 4.320 -0.000 0.000 0.217 20 A C 2.405 179.939 177.584 -0.083 0.000 1.186 20 A CA 2.339 54.322 52.037 -0.089 0.000 0.624 20 A CB -1.180 17.755 19.000 -0.108 0.000 0.822 20 A HN 0.314 nan 8.150 nan 0.000 0.444 21 G N -1.158 107.597 108.800 -0.075 0.000 2.446 21 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.217 21 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.217 21 G C 1.601 176.449 174.900 -0.088 0.000 1.168 21 G CA 1.725 46.774 45.100 -0.085 0.000 0.771 21 G HN 0.432 nan 8.290 nan 0.000 0.551 22 T N 1.251 115.778 114.554 -0.045 0.000 2.652 22 T HA -0.166 4.184 4.350 -0.000 0.000 0.267 22 T C 2.263 176.997 174.700 0.057 0.000 1.039 22 T CA 1.283 63.373 62.100 -0.017 0.000 1.153 22 T CB -0.353 68.550 68.868 0.059 0.000 0.863 22 T HN 0.250 nan 8.240 nan 0.000 0.428 23 L N 0.760 122.060 121.223 0.128 0.000 2.046 23 L HA -0.134 4.206 4.340 -0.000 0.000 0.208 23 L C 2.395 179.444 176.870 0.299 0.000 1.077 23 L CA 1.713 56.725 54.840 0.288 0.000 0.747 23 L CB -0.583 41.565 42.059 0.148 0.000 0.896 23 L HN 0.196 nan 8.230 nan 0.000 0.432 24 S N 0.630 116.329 115.700 -0.002 0.000 2.382 24 S HA -0.133 4.337 4.470 -0.000 0.000 0.228 24 S C 2.192 176.654 174.600 -0.231 0.000 1.027 24 S CA 1.190 59.216 58.200 -0.290 0.000 0.991 24 S CB -0.488 62.350 63.200 -0.603 0.000 0.823 24 S HN 0.711 nan 8.310 nan 0.000 0.469 25 A N 0.809 123.507 122.820 -0.203 0.000 1.986 25 A HA -0.110 4.210 4.320 -0.000 0.000 0.220 25 A C 1.738 179.186 177.584 -0.227 0.000 1.171 25 A CA 1.489 53.372 52.037 -0.256 0.000 0.640 25 A CB -0.820 17.928 19.000 -0.420 0.000 0.811 25 A HN 0.494 nan 8.150 nan 0.000 0.451 26 F N -1.862 118.097 119.950 0.016 0.000 2.456 26 F HA 0.211 4.738 4.527 -0.000 0.000 0.298 26 F C 0.329 176.041 175.800 -0.146 0.000 1.104 26 F CA 0.173 58.115 58.000 -0.096 0.000 1.435 26 F CB -0.200 38.672 39.000 -0.215 0.000 1.078 26 F HN 0.052 nan 8.300 nan 0.000 0.546 27 F N 0.623 120.721 119.950 0.247 0.000 2.420 27 F HA 0.377 4.904 4.527 0.000 0.000 0.342 27 F C 0.249 176.241 175.800 0.320 0.000 1.113 27 F CA -0.819 57.353 58.000 0.287 0.000 1.059 27 F CB 0.761 39.951 39.000 0.317 0.000 1.128 27 F HN -0.246 nan 8.300 nan 0.000 0.475 28 Q N 3.293 123.316 119.800 0.372 0.000 2.256 28 Q HA 0.441 4.781 4.340 -0.000 0.000 0.257 28 Q C -1.098 175.027 176.000 0.209 0.000 0.936 28 Q CA -1.224 54.731 55.803 0.254 0.000 0.903 28 Q CB 2.280 31.122 28.738 0.173 0.000 1.263 28 Q HN 0.454 nan 8.270 nan 0.000 0.440 29 L N 2.938 124.226 121.223 0.109 0.000 2.410 29 L HA 0.171 4.511 4.340 -0.000 0.000 0.273 29 L C -0.195 176.725 176.870 0.083 0.000 1.152 29 L CA 0.590 55.456 54.840 0.043 0.000 0.855 29 L CB 0.139 42.176 42.059 -0.036 0.000 1.129 29 L HN 0.421 nan 8.230 nan 0.000 0.463 30 K N 3.502 123.957 120.400 0.091 0.000 2.541 30 K HA 0.465 4.785 4.320 -0.000 0.000 0.250 30 K C -1.385 175.247 176.600 0.055 0.000 0.950 30 K CA -0.522 55.823 56.287 0.096 0.000 0.805 30 K CB 1.067 33.669 32.500 0.169 0.000 1.166 30 K HN 0.355 nan 8.250 nan 0.000 0.430 31 K N 3.200 123.621 120.400 0.035 0.000 2.206 31 K HA 0.552 4.872 4.320 -0.000 0.000 0.264 31 K C -0.777 175.831 176.600 0.012 0.000 0.967 31 K CA -1.137 55.159 56.287 0.015 0.000 0.844 31 K CB 1.826 34.332 32.500 0.009 0.000 1.099 31 K HN 0.476 nan 8.250 nan 0.000 0.441 32 V N -0.276 119.638 119.914 -0.001 0.000 2.876 32 V HA 0.562 4.682 4.120 -0.000 0.000 0.312 32 V C -0.253 175.838 176.094 -0.005 0.000 1.085 32 V CA -1.346 60.952 62.300 -0.003 0.000 0.945 32 V CB 1.884 33.697 31.823 -0.017 0.000 1.017 32 V HN 0.626 nan 8.190 nan 0.000 0.428 33 R N 1.830 122.329 120.500 -0.000 0.000 2.637 33 R HA 0.354 4.694 4.340 -0.000 0.000 0.269 33 R C 0.087 176.386 176.300 -0.002 0.000 1.089 33 R CA -0.587 55.512 56.100 -0.001 0.000 1.177 33 R CB 0.709 31.011 30.300 0.003 0.000 1.091 33 R HN 0.948 nan 8.270 nan 0.000 0.540 34 K N 1.395 121.793 120.400 -0.003 0.000 2.440 34 K HA -0.016 4.303 4.320 -0.000 0.000 0.270 34 K C -0.136 176.466 176.600 0.004 0.000 0.980 34 K CA -0.049 56.238 56.287 -0.001 0.000 0.953 34 K CB 0.284 32.781 32.500 -0.006 0.000 0.925 34 K HN 0.424 nan 8.250 nan 0.000 0.497 35 K N -0.272 120.134 120.400 0.009 0.000 3.069 35 K HA -0.231 4.089 4.320 -0.000 0.000 0.267 35 K C -0.748 175.871 176.600 0.031 0.000 1.082 35 K CA 0.956 57.252 56.287 0.015 0.000 0.782 35 K CB -1.084 31.413 32.500 -0.005 0.000 1.230 35 K HN 0.716 nan 8.250 nan 0.000 0.488 36 E N 0.955 121.174 120.200 0.032 0.000 2.174 36 E HA 0.136 4.486 4.350 -0.000 0.000 0.282 36 E C -0.572 176.063 176.600 0.058 0.000 0.992 36 E CA -0.330 56.093 56.400 0.038 0.000 0.803 36 E CB 0.977 30.689 29.700 0.018 0.000 1.090 36 E HN 0.046 nan 8.360 nan 0.000 0.396 37 T N 5.124 119.732 114.554 0.090 0.000 2.794 37 T HA 0.177 4.527 4.350 -0.000 0.000 0.296 37 T C 1.110 175.858 174.700 0.080 0.000 0.949 37 T CA -0.154 62.023 62.100 0.129 0.000 1.101 37 T CB 0.493 69.482 68.868 0.201 0.000 0.905 37 T HN 0.457 nan 8.240 nan 0.000 0.516 38 L N 2.858 124.109 121.223 0.047 0.000 2.556 38 L HA 0.450 4.790 4.340 -0.000 0.000 0.226 38 L C -0.049 176.873 176.870 0.086 0.000 1.089 38 L CA 0.119 54.975 54.840 0.027 0.000 0.864 38 L CB 0.244 42.212 42.059 -0.151 0.000 1.067 38 L HN 0.375 nan 8.230 nan 0.000 0.477 39 L N -0.066 121.193 121.223 0.060 0.000 2.549 39 L HA 0.428 4.768 4.340 -0.000 0.000 0.259 39 L C -1.511 175.287 176.870 -0.121 0.000 0.934 39 L CA -0.347 54.500 54.840 0.011 0.000 0.865 39 L CB 1.929 44.015 42.059 0.046 0.000 1.352 39 L HN -0.116 nan 8.230 nan 0.000 0.410 40 K N 2.454 122.694 120.400 -0.268 0.000 2.259 40 K HA 0.593 4.913 4.320 -0.000 0.000 0.252 40 K C -0.708 175.468 176.600 -0.707 0.000 0.936 40 K CA -0.980 54.862 56.287 -0.742 0.000 0.810 40 K CB 1.855 34.121 32.500 -0.389 0.000 1.143 40 K HN 0.631 nan 8.250 nan 0.000 0.427 41 T N 1.291 115.201 114.554 -1.075 0.000 2.867 41 T HA 0.032 4.382 4.350 -0.000 0.000 0.290 41 T C 1.282 175.801 174.700 -0.303 0.000 1.025 41 T CA 1.899 63.697 62.100 -0.504 0.000 1.146 41 T CB 0.104 68.769 68.868 -0.338 0.000 1.024 41 T HN 0.948 nan 8.240 nan 0.000 0.519 42 G N 2.872 111.558 108.800 -0.191 0.000 2.258 42 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.233 42 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.233 42 G C 0.034 174.875 174.900 -0.098 0.000 1.006 42 G CA 0.211 45.237 45.100 -0.124 0.000 0.620 42 G HN 0.834 nan 8.290 nan 0.000 0.511 43 E N 1.357 121.489 120.200 -0.113 0.000 2.338 43 E HA 0.426 4.776 4.350 -0.000 0.000 0.272 43 E C 0.716 177.287 176.600 -0.049 0.000 1.029 43 E CA -0.915 55.442 56.400 -0.071 0.000 0.872 43 E CB 0.231 29.887 29.700 -0.074 0.000 1.015 43 E HN 0.175 nan 8.360 nan 0.000 0.417 44 I N 4.375 124.926 120.570 -0.031 0.000 2.742 44 I HA -0.119 4.051 4.170 -0.000 0.000 0.287 44 I C 0.543 176.662 176.117 0.003 0.000 1.186 44 I CA 0.042 61.329 61.300 -0.023 0.000 1.417 44 I CB -0.509 37.477 38.000 -0.023 0.000 1.377 44 I HN 0.599 nan 8.210 nan 0.000 0.556 45 C N 8.604 127.913 119.300 0.014 0.000 2.373 45 C HA 0.332 4.792 4.460 -0.000 0.000 0.354 45 C C 1.462 176.521 174.990 0.115 0.000 1.249 45 C CA -0.432 58.630 59.018 0.073 0.000 1.784 45 C CB -0.612 27.179 27.740 0.085 0.000 2.408 45 C HN 0.879 nan 8.230 nan 0.000 0.542 46 R N 4.164 124.756 120.500 0.153 0.000 2.509 46 R HA 0.374 4.714 4.340 -0.000 0.000 0.297 46 R C -0.532 175.968 176.300 0.332 0.000 0.951 46 R CA 0.003 56.212 56.100 0.182 0.000 1.103 46 R CB 0.393 30.744 30.300 0.085 0.000 1.283 46 R HN 0.626 nan 8.270 nan 0.000 0.534 47 I N 0.917 121.637 120.570 0.249 0.000 2.465 47 I HA 0.255 4.425 4.170 -0.000 0.000 0.291 47 I C -0.805 175.100 176.117 -0.352 0.000 1.014 47 I CA -1.146 60.139 61.300 -0.025 0.000 1.093 47 I CB 1.947 39.790 38.000 -0.261 0.000 1.267 47 I HN -0.120 nan 8.210 nan 0.000 0.431 48 N N 4.833 123.293 118.700 -0.399 0.000 2.400 48 N HA 0.405 5.145 4.740 -0.000 0.000 0.288 48 N C -1.677 173.756 175.510 -0.128 0.000 1.024 48 N CA -0.297 52.529 53.050 -0.373 0.000 0.894 48 N CB 0.890 39.201 38.487 -0.294 0.000 1.173 48 N HN 0.265 nan 8.380 nan 0.000 0.487 49 Y N 2.071 122.548 120.300 0.295 0.000 2.352 49 Y HA 0.417 4.967 4.550 -0.000 0.000 0.339 49 Y C -0.379 175.622 175.900 0.169 0.000 0.992 49 Y CA -0.904 57.341 58.100 0.242 0.000 1.100 49 Y CB 1.134 39.667 38.460 0.122 0.000 1.192 49 Y HN 0.377 nan 8.280 nan 0.000 0.458 50 F N 3.337 123.175 119.950 -0.186 0.000 2.415 50 F HA 0.611 5.138 4.527 -0.000 0.000 0.348 50 F C -0.781 174.840 175.800 -0.297 0.000 1.119 50 F CA -1.239 56.302 58.000 -0.766 0.000 1.069 50 F CB 0.805 39.073 39.000 -1.220 0.000 1.124 50 F HN 0.185 nan 8.300 nan 0.000 0.472 51 V N 8.361 127.764 119.914 -0.851 0.000 2.372 51 V HA 0.069 4.188 4.120 -0.000 0.000 0.261 51 V C 0.784 176.389 176.094 -0.814 0.000 1.055 51 V CA -0.136 61.820 62.300 -0.574 0.000 0.930 51 V CB 0.533 32.175 31.823 -0.302 0.000 1.031 51 V HN 0.886 nan 8.190 nan 0.000 0.479 52 V N 3.898 123.547 119.914 -0.442 0.000 2.302 52 V HA 0.032 4.152 4.120 -0.000 0.000 0.243 52 V C 0.928 176.910 176.094 -0.187 0.000 1.036 52 V CA 1.477 63.617 62.300 -0.266 0.000 1.020 52 V CB -0.153 31.637 31.823 -0.055 0.000 0.657 52 V HN 0.811 nan 8.190 nan 0.000 0.453 53 K N -1.671 118.648 120.400 -0.136 0.000 2.502 53 K HA 0.541 4.861 4.320 -0.000 0.000 0.257 53 K C -0.175 176.376 176.600 -0.081 0.000 0.938 53 K CA 0.314 56.545 56.287 -0.093 0.000 0.819 53 K CB 2.013 34.478 32.500 -0.058 0.000 1.333 53 K HN 0.354 nan 8.250 nan 0.000 0.434 54 G N 0.951 109.713 108.800 -0.063 0.000 2.416 54 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.203 54 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.203 54 G C -1.562 173.316 174.900 -0.035 0.000 1.227 54 G CA -0.368 44.704 45.100 -0.046 0.000 1.041 54 G HN 0.958 nan 8.290 nan 0.000 0.546 55 C N -0.163 119.129 119.300 -0.013 0.000 2.947 55 C HA 0.662 5.122 4.460 -0.000 0.000 0.401 55 C C -0.341 174.689 174.990 0.066 0.000 1.019 55 C CA -0.638 58.399 59.018 0.031 0.000 1.230 55 C CB -0.169 27.585 27.740 0.025 0.000 1.644 55 C HN 0.845 nan 8.230 nan 0.000 0.523 56 L N 5.543 126.818 121.223 0.085 0.000 2.334 56 L HA 0.777 5.117 4.340 -0.000 0.000 0.272 56 L C 0.131 177.080 176.870 0.131 0.000 1.020 56 L CA -0.594 54.291 54.840 0.074 0.000 0.812 56 L CB 1.618 43.683 42.059 0.011 0.000 1.264 56 L HN 0.807 nan 8.230 nan 0.000 0.439 57 R N 1.608 122.143 120.500 0.059 0.000 2.750 57 R HA 0.747 5.087 4.340 -0.000 0.000 0.281 57 R C -1.678 174.612 176.300 -0.016 0.000 0.972 57 R CA -0.880 55.148 56.100 -0.119 0.000 0.912 57 R CB 1.865 31.991 30.300 -0.290 0.000 1.187 57 R HN 0.386 nan 8.270 nan 0.000 0.464 58 L N 4.114 125.272 121.223 -0.108 0.000 2.296 58 L HA 0.636 4.976 4.340 -0.000 0.000 0.286 58 L C -1.407 175.537 176.870 0.122 0.000 1.023 58 L CA -0.355 54.459 54.840 -0.044 0.000 0.812 58 L CB 1.161 43.081 42.059 -0.231 0.000 1.223 58 L HN 0.773 nan 8.230 nan 0.000 0.421 59 F N 3.714 123.772 119.950 0.180 0.000 2.685 59 F HA 0.849 5.376 4.527 -0.000 0.000 0.315 59 F C -1.448 174.664 175.800 0.519 0.000 1.126 59 F CA -1.368 56.768 58.000 0.226 0.000 0.950 59 F CB 1.259 40.233 39.000 -0.043 0.000 1.360 59 F HN 0.417 nan 8.300 nan 0.000 0.469 60 F N 0.376 120.578 119.950 0.419 0.000 2.650 60 F HA 0.858 5.385 4.527 -0.000 0.000 0.320 60 F C -1.797 174.173 175.800 0.283 0.000 1.091 60 F CA -1.571 56.579 58.000 0.249 0.000 0.962 60 F CB 1.247 40.277 39.000 0.050 0.000 1.363 60 F HN 0.348 nan 8.300 nan 0.000 0.482 61 I N 2.780 123.507 120.570 0.261 0.000 2.336 61 I HA 0.236 4.406 4.170 -0.000 0.000 0.292 61 I C -0.432 175.793 176.117 0.180 0.000 0.991 61 I CA -0.488 60.878 61.300 0.111 0.000 1.227 61 I CB 0.821 38.906 38.000 0.141 0.000 1.366 61 I HN 0.771 nan 8.210 nan 0.000 0.466 62 D N 5.028 125.461 120.400 0.054 0.000 2.506 62 D HA 0.132 4.772 4.640 -0.000 0.000 0.272 62 D C 0.625 176.990 176.300 0.108 0.000 1.214 62 D CA -0.380 53.718 54.000 0.164 0.000 1.067 62 D CB 0.716 41.577 40.800 0.102 0.000 1.117 62 D HN 0.480 nan 8.370 nan 0.000 0.578 63 E N -0.895 119.365 120.200 0.100 0.000 2.333 63 E HA -0.131 4.219 4.350 -0.000 0.000 0.198 63 E C 1.194 177.818 176.600 0.040 0.000 1.007 63 E CA 0.753 57.191 56.400 0.063 0.000 0.845 63 E CB -0.013 29.718 29.700 0.053 0.000 0.766 63 E HN 0.405 nan 8.360 nan 0.000 0.507 64 K N -0.473 119.946 120.400 0.031 0.000 2.404 64 K HA 0.081 4.401 4.320 -0.000 0.000 0.194 64 K C 0.936 177.540 176.600 0.006 0.000 1.023 64 K CA 0.478 56.774 56.287 0.014 0.000 1.094 64 K CB 0.840 33.343 32.500 0.006 0.000 0.841 64 K HN 0.193 nan 8.250 nan 0.000 0.523 65 G N 2.061 110.868 108.800 0.012 0.000 2.136 65 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.242 65 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.242 65 G C 0.025 174.909 174.900 -0.026 0.000 0.989 65 G CA -0.161 44.941 45.100 0.004 0.000 0.682 65 G HN 0.240 nan 8.290 nan 0.000 0.522 66 I N 1.032 121.577 120.570 -0.042 0.000 2.359 66 I HA 0.296 4.466 4.170 -0.000 0.000 0.294 66 I C 0.612 176.648 176.117 -0.136 0.000 0.987 66 I CA -0.773 60.477 61.300 -0.083 0.000 1.225 66 I CB 1.229 39.185 38.000 -0.073 0.000 1.366 66 I HN 0.083 nan 8.210 nan 0.000 0.466 67 E N 6.347 126.443 120.200 -0.173 0.000 2.417 67 E HA 0.035 4.385 4.350 -0.000 0.000 0.261 67 E C -0.739 175.694 176.600 -0.280 0.000 1.000 67 E CA -0.105 56.157 56.400 -0.232 0.000 0.919 67 E CB 0.489 29.932 29.700 -0.428 0.000 0.955 67 E HN 0.341 nan 8.360 nan 0.000 0.455 68 Q N 2.304 121.859 119.800 -0.408 0.000 2.348 68 Q HA 0.227 4.567 4.340 -0.000 0.000 0.265 68 Q C -0.690 175.178 176.000 -0.220 0.000 0.998 68 Q CA -0.346 55.208 55.803 -0.415 0.000 0.831 68 Q CB 1.869 30.162 28.738 -0.742 0.000 1.251 68 Q HN 0.372 nan 8.270 nan 0.000 0.456 69 T N 2.081 116.570 114.554 -0.108 0.000 2.749 69 T HA 0.196 4.546 4.350 -0.000 0.000 0.295 69 T C 1.078 175.765 174.700 -0.021 0.000 0.936 69 T CA -0.022 62.029 62.100 -0.082 0.000 1.060 69 T CB 0.838 69.549 68.868 -0.262 0.000 0.904 69 T HN 0.411 nan 8.240 nan 0.000 0.500 70 T N 3.281 117.861 114.554 0.043 0.000 3.031 70 T HA 0.088 4.438 4.350 -0.000 0.000 0.254 70 T C 0.727 175.410 174.700 -0.028 0.000 1.060 70 T CA 0.432 62.590 62.100 0.097 0.000 1.135 70 T CB 0.101 69.075 68.868 0.176 0.000 0.896 70 T HN 0.825 nan 8.240 nan 0.000 0.472 71 Q N -1.131 118.560 119.800 -0.182 0.000 2.804 71 Q HA 0.537 4.877 4.340 -0.000 0.000 0.302 71 Q C -1.933 173.830 176.000 -0.394 0.000 0.885 71 Q CA -1.002 54.704 55.803 -0.163 0.000 0.759 71 Q CB 0.582 29.286 28.738 -0.056 0.000 1.465 71 Q HN 0.155 nan 8.270 nan 0.000 0.432 72 F N -0.169 119.755 119.950 -0.044 0.000 2.618 72 F HA 0.923 5.450 4.527 0.000 0.000 0.332 72 F C -0.491 175.257 175.800 -0.086 0.000 1.061 72 F CA -0.616 57.353 58.000 -0.051 0.000 0.974 72 F CB 2.618 41.575 39.000 -0.072 0.000 1.310 72 F HN 0.756 nan 8.300 nan 0.000 0.491 73 A N 2.107 125.022 122.820 0.159 0.000 2.414 73 A HA 0.720 5.040 4.320 -0.000 0.000 0.286 73 A C -0.684 176.950 177.584 0.083 0.000 1.073 73 A CA -0.552 51.536 52.037 0.086 0.000 0.727 73 A CB 0.491 19.596 19.000 0.176 0.000 1.215 73 A HN 0.744 nan 8.150 nan 0.000 0.430 74 I N -0.110 120.492 120.570 0.053 0.000 3.674 74 I HA 0.596 4.766 4.170 -0.000 0.000 0.287 74 I C 0.645 176.827 176.117 0.107 0.000 1.270 74 I CA -0.976 60.366 61.300 0.071 0.000 0.949 74 I CB 0.642 38.665 38.000 0.038 0.000 1.474 74 I HN 0.719 nan 8.210 nan 0.000 0.636 75 E N 2.356 122.562 120.200 0.010 0.000 2.708 75 E HA -0.178 4.172 4.350 -0.000 0.000 0.260 75 E C -0.499 175.995 176.600 -0.177 0.000 0.937 75 E CA 0.339 56.661 56.400 -0.130 0.000 0.953 75 E CB -0.271 29.374 29.700 -0.091 0.000 0.915 75 E HN 0.847 nan 8.360 nan 0.000 0.487 76 N N 0.759 119.111 118.700 -0.580 0.000 2.965 76 N HA -0.192 4.548 4.740 -0.000 0.000 0.232 76 N C -1.115 174.034 175.510 -0.603 0.000 0.913 76 N CA 1.509 54.105 53.050 -0.756 0.000 0.981 76 N CB -1.663 36.499 38.487 -0.541 0.000 1.077 76 N HN 0.606 nan 8.380 nan 0.000 0.589 77 W N -0.026 121.079 121.300 -0.324 0.000 2.485 77 W HA 0.609 5.269 4.660 -0.000 0.000 0.364 77 W C 0.193 176.690 176.519 -0.037 0.000 1.171 77 W CA -0.443 56.909 57.345 0.012 0.000 1.304 77 W CB 0.395 29.900 29.460 0.074 0.000 1.335 77 W HN -0.051 nan 8.180 nan 0.000 0.643 78 W N 1.962 123.561 121.300 0.498 0.000 2.689 78 W HA 0.651 5.310 4.660 -0.000 0.000 0.340 78 W C -1.074 175.750 176.519 0.509 0.000 1.060 78 W CA -0.876 56.775 57.345 0.510 0.000 1.218 78 W CB 1.078 30.879 29.460 0.570 0.000 1.410 78 W HN -0.122 nan 8.180 nan 0.000 0.528 79 L N 2.559 124.177 121.223 0.658 0.000 2.482 79 L HA 0.789 5.129 4.340 -0.000 0.000 0.263 79 L C -0.494 176.485 176.870 0.182 0.000 0.957 79 L CA -0.167 54.944 54.840 0.451 0.000 0.836 79 L CB 1.968 44.191 42.059 0.273 0.000 1.324 79 L HN 0.374 nan 8.230 nan 0.000 0.406 80 S N 1.616 117.109 115.700 -0.344 0.000 2.727 80 S HA 0.439 4.909 4.470 -0.000 0.000 0.278 80 S C -2.103 172.157 174.600 -0.567 0.000 1.186 80 S CA -0.574 57.279 58.200 -0.580 0.000 0.836 80 S CB 1.314 63.845 63.200 -1.116 0.000 1.186 80 S HN 0.752 nan 8.310 nan 0.000 0.499 81 D N 1.594 121.812 120.400 -0.304 0.000 2.441 81 D HA 0.291 4.931 4.640 -0.000 0.000 0.221 81 D C -0.616 175.634 176.300 -0.083 0.000 1.156 81 D CA 0.024 53.981 54.000 -0.072 0.000 0.896 81 D CB -0.365 40.518 40.800 0.137 0.000 1.028 81 D HN 0.369 nan 8.370 nan 0.000 0.509 85 F N 2.642 122.546 119.950 -0.076 0.000 2.069 85 F HA -0.239 4.288 4.527 0.000 0.000 0.298 85 F C 2.660 178.340 175.800 -0.199 0.000 1.113 85 F CA 2.859 60.809 58.000 -0.083 0.000 1.214 85 F CB -0.144 38.839 39.000 -0.029 0.000 0.978 85 F HN 0.454 nan 8.300 nan 0.000 0.474 86 Q N -0.693 119.059 119.800 -0.080 0.000 2.230 86 Q HA -0.107 4.233 4.340 -0.000 0.000 0.202 86 Q C 1.445 177.170 176.000 -0.457 0.000 0.963 86 Q CA 0.942 56.562 55.803 -0.305 0.000 0.866 86 Q CB -0.404 28.340 28.738 0.009 0.000 0.931 86 Q HN 0.275 nan 8.270 nan 0.000 0.452 87 K N 0.816 121.042 120.400 -0.290 0.000 2.393 87 K HA 0.065 4.385 4.320 -0.000 0.000 0.193 87 K C -0.034 176.393 176.600 -0.289 0.000 1.026 87 K CA 0.226 56.366 56.287 -0.244 0.000 1.064 87 K CB 0.346 32.767 32.500 -0.130 0.000 0.833 87 K HN 0.356 nan 8.250 nan 0.000 0.521 88 Q N 1.154 120.728 119.800 -0.376 0.000 2.463 88 Q HA -0.226 4.114 4.340 -0.000 0.000 0.299 88 Q C -0.278 175.623 176.000 -0.166 0.000 1.353 88 Q CA 0.668 56.284 55.803 -0.311 0.000 0.828 88 Q CB -1.821 26.712 28.738 -0.342 0.000 1.157 88 Q HN 0.586 nan 8.270 nan 0.000 0.436 89 Q N -2.257 117.469 119.800 -0.123 0.000 2.587 89 Q HA 0.780 5.120 4.340 -0.000 0.000 0.293 89 Q C -2.941 173.023 176.000 -0.060 0.000 1.083 89 Q CA -2.659 53.094 55.803 -0.084 0.000 0.792 89 Q CB 1.896 30.585 28.738 -0.081 0.000 1.484 89 Q HN -0.172 nan 8.270 nan 0.000 0.446 90 P HA 0.031 nan 4.420 nan 0.000 0.266 90 P C -0.987 176.276 177.300 -0.063 0.000 1.195 90 P CA 0.369 63.433 63.100 -0.060 0.000 0.768 90 P CB 0.448 32.109 31.700 -0.065 0.000 0.838 91 A N 2.695 125.474 122.820 -0.068 0.000 2.425 91 A HA 0.080 4.400 4.320 -0.000 0.000 0.249 91 A C 1.145 178.656 177.584 -0.123 0.000 1.084 91 A CA -0.018 51.985 52.037 -0.057 0.000 0.781 91 A CB -0.074 18.891 19.000 -0.059 0.000 1.019 91 A HN 0.548 nan 8.150 nan 0.000 0.490 92 D N 0.361 120.675 120.400 -0.143 0.000 2.289 92 D HA 0.105 4.745 4.640 -0.000 0.000 0.207 92 D C -0.462 175.519 176.300 -0.533 0.000 0.966 92 D CA 1.204 54.965 54.000 -0.397 0.000 0.868 92 D CB 0.141 40.582 40.800 -0.599 0.000 0.943 92 D HN 0.506 nan 8.370 nan 0.000 0.514 93 F N -0.771 119.125 119.950 -0.090 0.000 2.598 93 F HA 0.350 4.877 4.527 -0.000 0.000 0.327 93 F C -0.064 175.590 175.800 -0.243 0.000 1.057 93 F CA -1.141 56.817 58.000 -0.070 0.000 0.957 93 F CB 0.934 39.925 39.000 -0.016 0.000 1.278 93 F HN -0.268 nan 8.300 nan 0.000 0.484 94 Y N 1.388 121.556 120.300 -0.219 0.000 2.301 94 Y HA 0.569 5.119 4.550 -0.000 0.000 0.325 94 Y C 0.009 175.733 175.900 -0.293 0.000 1.203 94 Y CA -0.415 57.416 58.100 -0.448 0.000 1.255 94 Y CB 0.929 38.647 38.460 -1.237 0.000 1.232 94 Y HN 0.210 nan 8.280 nan 0.000 0.501 95 I N 2.510 123.085 120.570 0.009 0.000 2.433 95 I HA 0.374 4.544 4.170 -0.000 0.000 0.292 95 I C -0.723 175.452 176.117 0.097 0.000 1.001 95 I CA -0.632 60.693 61.300 0.042 0.000 1.119 95 I CB 1.893 39.901 38.000 0.013 0.000 1.289 95 I HN 0.521 nan 8.210 nan 0.000 0.438 96 Q N 3.978 123.868 119.800 0.150 0.000 2.340 96 Q HA 0.416 4.756 4.340 -0.000 0.000 0.276 96 Q C -0.988 175.062 176.000 0.083 0.000 1.048 96 Q CA -0.718 55.181 55.803 0.162 0.000 0.832 96 Q CB 2.409 31.356 28.738 0.348 0.000 1.373 96 Q HN 0.799 nan 8.270 nan 0.000 0.409 97 S N 0.948 116.668 115.700 0.033 0.000 2.576 97 S HA 0.205 4.675 4.470 -0.000 0.000 0.276 97 S C 0.581 175.209 174.600 0.046 0.000 1.339 97 S CA -0.615 57.597 58.200 0.019 0.000 1.039 97 S CB 1.375 64.570 63.200 -0.010 0.000 0.902 97 S HN 0.490 nan 8.310 nan 0.000 0.516 98 V N 1.858 121.808 119.914 0.061 0.000 2.795 98 V HA 0.181 4.301 4.120 -0.000 0.000 0.243 98 V C 0.849 176.956 176.094 0.023 0.000 1.069 98 V CA 1.022 63.364 62.300 0.071 0.000 1.089 98 V CB -0.553 31.361 31.823 0.152 0.000 0.756 98 V HN 0.884 nan 8.190 nan 0.000 0.471 99 E N -0.223 119.982 120.200 0.009 0.000 2.355 99 E HA 0.361 4.711 4.350 -0.000 0.000 0.261 99 E C -0.934 175.660 176.600 -0.011 0.000 0.943 99 E CA -1.049 55.345 56.400 -0.009 0.000 0.806 99 E CB 0.594 30.282 29.700 -0.020 0.000 1.286 99 E HN 0.134 nan 8.360 nan 0.000 0.424 100 N N 0.308 118.999 118.700 -0.015 0.000 2.412 100 N HA 0.048 4.788 4.740 -0.000 0.000 0.254 100 N C -0.957 174.540 175.510 -0.022 0.000 1.232 100 N CA 0.308 53.349 53.050 -0.016 0.000 0.880 100 N CB 0.183 38.661 38.487 -0.015 0.000 1.076 100 N HN 0.314 nan 8.380 nan 0.000 0.458 101 C N 0.748 120.033 119.300 -0.025 0.000 2.707 101 C HA 0.435 4.895 4.460 -0.000 0.000 0.313 101 C C 0.088 175.060 174.990 -0.030 0.000 1.209 101 C CA -0.796 58.200 59.018 -0.036 0.000 1.635 101 C CB 1.611 29.323 27.740 -0.048 0.000 2.206 101 C HN 0.606 nan 8.230 nan 0.000 0.485 102 E N 1.566 121.743 120.200 -0.039 0.000 2.165 102 E HA 0.687 5.037 4.350 -0.000 0.000 0.266 102 E C -1.313 175.270 176.600 -0.027 0.000 0.889 102 E CA -0.200 56.184 56.400 -0.026 0.000 0.756 102 E CB 1.392 31.074 29.700 -0.030 0.000 1.131 102 E HN 0.443 nan 8.360 nan 0.000 0.411 103 L N 3.093 124.330 121.223 0.022 0.000 2.354 103 L HA 0.584 4.924 4.340 -0.000 0.000 0.264 103 L C -0.760 176.206 176.870 0.159 0.000 1.008 103 L CA -1.040 53.850 54.840 0.082 0.000 0.819 103 L CB 1.509 43.652 42.059 0.139 0.000 1.339 103 L HN 0.336 nan 8.230 nan 0.000 0.420 104 L N 1.443 122.810 121.223 0.239 0.000 2.322 104 L HA 0.565 4.905 4.340 -0.000 0.000 0.281 104 L C -0.176 176.963 176.870 0.448 0.000 1.014 104 L CA -0.319 54.718 54.840 0.329 0.000 0.815 104 L CB 2.058 44.294 42.059 0.295 0.000 1.247 104 L HN 0.713 nan 8.230 nan 0.000 0.421 105 S N 3.720 119.666 115.700 0.410 0.000 2.532 105 S HA 0.812 5.282 4.470 -0.000 0.000 0.301 105 S C -0.769 173.918 174.600 0.145 0.000 1.083 105 S CA -0.728 57.601 58.200 0.216 0.000 1.025 105 S CB 2.439 65.689 63.200 0.083 0.000 1.056 105 S HN 0.588 nan 8.310 nan 0.000 0.494 106 I N 2.078 122.648 120.570 -0.000 0.000 2.769 106 I HA 0.522 4.692 4.170 -0.000 0.000 0.298 106 I C -0.131 175.977 176.117 -0.015 0.000 1.128 106 I CA -0.495 60.701 61.300 -0.173 0.000 1.031 106 I CB 2.433 40.063 38.000 -0.616 0.000 1.235 106 I HN 1.029 nan 8.210 nan 0.000 0.423 107 T N 2.468 117.020 114.554 -0.004 0.000 2.899 107 T HA 0.164 4.514 4.350 -0.000 0.000 0.284 107 T C 0.895 175.658 174.700 0.106 0.000 1.004 107 T CA -0.037 62.123 62.100 0.101 0.000 1.043 107 T CB 0.941 69.838 68.868 0.049 0.000 1.013 107 T HN 0.644 nan 8.240 nan 0.000 0.518 108 Y N 2.094 122.374 120.300 -0.033 0.000 2.081 108 Y HA -0.186 4.364 4.550 -0.000 0.000 0.280 108 Y C 2.668 178.427 175.900 -0.234 0.000 1.163 108 Y CA 2.598 60.455 58.100 -0.406 0.000 1.135 108 Y CB -1.080 36.895 38.460 -0.809 0.000 0.970 108 Y HN 0.796 nan 8.280 nan 0.000 0.498 109 T N 0.241 114.686 114.554 -0.183 0.000 2.746 109 T HA -0.173 4.176 4.350 -0.000 0.000 0.267 109 T C 1.612 176.138 174.700 -0.289 0.000 1.039 109 T CA 1.738 63.705 62.100 -0.221 0.000 1.142 109 T CB -0.233 68.605 68.868 -0.050 0.000 0.866 109 T HN 0.474 nan 8.240 nan 0.000 0.444 110 E N 0.812 120.864 120.200 -0.246 0.000 2.072 110 E HA -0.170 4.180 4.350 -0.000 0.000 0.191 110 E C 2.374 178.600 176.600 -0.622 0.000 0.985 110 E CA 0.894 57.065 56.400 -0.382 0.000 0.801 110 E CB -0.120 29.464 29.700 -0.193 0.000 0.750 110 E HN 0.499 nan 8.360 nan 0.000 0.452 111 Q N 0.655 120.163 119.800 -0.486 0.000 2.084 111 Q HA -0.212 4.128 4.340 -0.000 0.000 0.202 111 Q C 1.962 177.638 176.000 -0.540 0.000 0.978 111 Q CA 1.198 56.672 55.803 -0.547 0.000 0.844 111 Q CB 0.203 28.742 28.738 -0.331 0.000 0.898 111 Q HN 0.147 nan 8.270 nan 0.000 0.426 112 E N 0.558 120.480 120.200 -0.465 0.000 2.058 112 E HA -0.208 4.142 4.350 -0.000 0.000 0.194 112 E C 1.772 178.245 176.600 -0.211 0.000 0.997 112 E CA 1.194 57.425 56.400 -0.282 0.000 0.801 112 E CB -0.452 28.975 29.700 -0.456 0.000 0.746 112 E HN 0.377 nan 8.360 nan 0.000 0.450 113 N N 0.976 119.484 118.700 -0.319 0.000 2.104 113 N HA -0.160 4.580 4.740 -0.000 0.000 0.190 113 N C 1.800 177.111 175.510 -0.333 0.000 1.024 113 N CA 0.662 53.539 53.050 -0.288 0.000 0.853 113 N CB -0.327 37.962 38.487 -0.330 0.000 1.008 113 N HN 0.064 nan 8.380 nan 0.000 0.424 114 L N -0.268 120.605 121.223 -0.583 0.000 2.046 114 L HA -0.014 4.326 4.340 -0.000 0.000 0.208 114 L C 1.797 178.543 176.870 -0.208 0.000 1.077 114 L CA 1.476 56.027 54.840 -0.483 0.000 0.747 114 L CB -1.047 40.637 42.059 -0.625 0.000 0.896 114 L HN 0.070 nan 8.230 nan 0.000 0.432 115 F N 0.330 120.196 119.950 -0.140 0.000 2.161 115 F HA -0.238 4.288 4.527 -0.000 0.000 0.300 115 F C 2.645 178.418 175.800 -0.044 0.000 1.089 115 F CA 1.763 59.726 58.000 -0.061 0.000 1.282 115 F CB -0.745 38.202 39.000 -0.089 0.000 1.010 115 F HN 0.327 nan 8.300 nan 0.000 0.485 116 E N -0.030 120.236 120.200 0.111 0.000 2.047 116 E HA -0.178 4.172 4.350 -0.000 0.000 0.191 116 E C 2.468 179.101 176.600 0.056 0.000 0.987 116 E CA 0.948 57.384 56.400 0.060 0.000 0.799 116 E CB 0.047 29.756 29.700 0.016 0.000 0.752 116 E HN 0.212 nan 8.360 nan 0.000 0.449 117 R N -0.058 120.465 120.500 0.038 0.000 2.075 117 R HA 0.025 4.365 4.340 -0.000 0.000 0.232 117 R C 0.772 177.119 176.300 0.077 0.000 1.126 117 R CA 0.918 57.055 56.100 0.062 0.000 0.963 117 R CB -0.001 30.352 30.300 0.089 0.000 0.858 117 R HN 0.265 nan 8.270 nan 0.000 0.435 118 I N 1.517 122.137 120.570 0.083 0.000 2.668 118 I HA 0.179 4.349 4.170 -0.000 0.000 0.276 118 I C -1.991 174.211 176.117 0.141 0.000 1.139 118 I CA -1.782 59.578 61.300 0.099 0.000 1.133 118 I CB 2.050 40.103 38.000 0.088 0.000 1.327 118 I HN -0.201 nan 8.210 nan 0.000 0.520 119 P HA -0.108 nan 4.420 nan 0.000 0.223 119 P C 1.650 179.053 177.300 0.171 0.000 1.151 119 P CA 0.685 63.881 63.100 0.159 0.000 0.787 119 P CB 0.331 32.093 31.700 0.103 0.000 0.788 120 A N -0.128 122.783 122.820 0.152 0.000 2.032 120 A HA -0.190 4.130 4.320 -0.000 0.000 0.221 120 A C 2.057 179.760 177.584 0.198 0.000 1.165 120 A CA 1.337 53.468 52.037 0.157 0.000 0.645 120 A CB -1.702 17.387 19.000 0.149 0.000 0.807 120 A HN 0.181 nan 8.150 nan 0.000 0.453 121 L N -0.522 120.850 121.223 0.248 0.000 2.353 121 L HA -0.163 4.176 4.340 -0.000 0.000 0.220 121 L C 2.423 179.633 176.870 0.567 0.000 1.133 121 L CA 0.768 55.825 54.840 0.361 0.000 0.798 121 L CB -0.465 41.794 42.059 0.332 0.000 0.922 121 L HN 0.386 nan 8.230 nan 0.000 0.445 122 E N 0.231 120.702 120.200 0.452 0.000 2.058 122 E HA -0.280 4.070 4.350 -0.000 0.000 0.194 122 E C 2.158 178.870 176.600 0.187 0.000 0.997 122 E CA 1.251 57.807 56.400 0.260 0.000 0.801 122 E CB -0.201 29.539 29.700 0.067 0.000 0.746 122 E HN 0.466 nan 8.360 nan 0.000 0.450 123 R N -0.099 120.493 120.500 0.154 0.000 2.081 123 R HA -0.192 4.148 4.340 -0.000 0.000 0.235 123 R C 2.416 178.741 176.300 0.041 0.000 1.131 123 R CA 1.277 57.430 56.100 0.089 0.000 0.960 123 R CB -0.444 29.916 30.300 0.101 0.000 0.856 123 R HN 0.164 nan 8.270 nan 0.000 0.436 124 Y N 0.450 120.719 120.300 -0.051 0.000 2.097 124 Y HA -0.237 4.313 4.550 -0.000 0.000 0.282 124 Y C 1.636 177.264 175.900 -0.453 0.000 1.152 124 Y CA 1.987 59.928 58.100 -0.265 0.000 1.136 124 Y CB -0.575 37.696 38.460 -0.315 0.000 0.975 124 Y HN 0.023 nan 8.280 nan 0.000 0.498 125 F N 0.168 119.980 119.950 -0.230 0.000 2.325 125 F HA -0.080 4.447 4.527 0.000 0.000 0.299 125 F C 2.651 178.195 175.800 -0.426 0.000 1.090 125 F CA 1.364 59.051 58.000 -0.521 0.000 1.392 125 F CB -0.532 38.372 39.000 -0.160 0.000 1.053 125 F HN -0.013 nan 8.300 nan 0.000 0.521 126 R N 1.127 121.601 120.500 -0.043 0.000 2.083 126 R HA -0.176 4.164 4.340 -0.000 0.000 0.237 126 R C 2.084 178.301 176.300 -0.137 0.000 1.137 126 R CA 1.670 57.753 56.100 -0.028 0.000 0.951 126 R CB -0.934 29.360 30.300 -0.010 0.000 0.851 126 R HN 0.322 nan 8.270 nan 0.000 0.434 127 L N 0.173 121.218 121.223 -0.297 0.000 2.056 127 L HA -0.150 4.190 4.340 -0.000 0.000 0.207 127 L C 2.640 179.218 176.870 -0.487 0.000 1.078 127 L CA 0.915 55.511 54.840 -0.406 0.000 0.749 127 L CB -0.410 41.283 42.059 -0.609 0.000 0.901 127 L HN -0.039 nan 8.230 nan 0.000 0.433 128 V N -1.046 118.429 119.914 -0.731 0.000 2.287 128 V HA -0.318 3.802 4.120 -0.000 0.000 0.248 128 V C 2.284 178.228 176.094 -0.250 0.000 1.053 128 V CA 1.851 63.768 62.300 -0.638 0.000 1.027 128 V CB -0.660 30.539 31.823 -1.041 0.000 0.646 128 V HN 0.311 nan 8.190 nan 0.000 0.447 129 Y N 0.174 120.406 120.300 -0.113 0.000 2.314 129 Y HA -0.157 4.393 4.550 -0.000 0.000 0.293 129 Y C 2.613 178.546 175.900 0.055 0.000 1.129 129 Y CA 1.189 59.266 58.100 -0.038 0.000 1.201 129 Y CB -0.859 37.550 38.460 -0.085 0.000 0.999 129 Y HN 0.319 nan 8.280 nan 0.000 0.541 130 Q N 0.914 120.808 119.800 0.157 0.000 2.050 130 Q HA -0.219 4.121 4.340 -0.000 0.000 0.202 130 Q C 1.837 177.948 176.000 0.185 0.000 0.980 130 Q CA 1.911 57.816 55.803 0.170 0.000 0.840 130 Q CB -0.030 28.750 28.738 0.070 0.000 0.898 130 Q HN 0.419 nan 8.270 nan 0.000 0.424 131 K N -0.168 120.310 120.400 0.130 0.000 2.057 131 K HA -0.054 4.266 4.320 -0.000 0.000 0.206 131 K C 2.293 179.112 176.600 0.365 0.000 1.050 131 K CA 1.423 57.837 56.287 0.211 0.000 0.935 131 K CB 0.017 32.595 32.500 0.130 0.000 0.715 131 K HN 0.092 nan 8.250 nan 0.000 0.439 132 S N 0.955 116.903 115.700 0.415 0.000 2.368 132 S HA -0.141 4.329 4.470 -0.000 0.000 0.225 132 S C 1.631 176.421 174.600 0.315 0.000 1.030 132 S CA 1.086 59.539 58.200 0.421 0.000 0.999 132 S CB -0.325 63.135 63.200 0.434 0.000 0.844 132 S HN 0.270 nan 8.310 nan 0.000 0.459 133 F N 2.864 122.899 119.950 0.143 0.000 2.134 133 F HA -0.018 4.509 4.527 -0.000 0.000 0.299 133 F C 2.346 178.196 175.800 0.085 0.000 1.097 133 F CA 0.657 58.711 58.000 0.089 0.000 1.264 133 F CB -1.076 37.962 39.000 0.062 0.000 1.001 133 F HN 0.162 nan 8.300 nan 0.000 0.479 134 A N 0.637 123.401 122.820 -0.094 0.000 1.892 134 A HA -0.157 4.163 4.320 -0.000 0.000 0.218 134 A C 2.498 180.023 177.584 -0.098 0.000 1.188 134 A CA 2.407 54.345 52.037 -0.164 0.000 0.631 134 A CB -1.650 17.347 19.000 -0.005 0.000 0.822 134 A HN 0.522 nan 8.150 nan 0.000 0.447 135 A N -0.371 122.460 122.820 0.018 0.000 1.902 135 A HA 0.158 4.478 4.320 -0.000 0.000 0.217 135 A C 2.528 180.116 177.584 0.006 0.000 1.181 135 A CA 2.207 54.253 52.037 0.016 0.000 0.623 135 A CB -1.063 17.923 19.000 -0.023 0.000 0.818 135 A HN 1.145 nan 8.150 nan 0.000 0.443 136 A N -0.889 121.942 122.820 0.020 0.000 1.902 136 A HA -0.220 4.100 4.320 -0.000 0.000 0.217 136 A C 2.136 179.713 177.584 -0.012 0.000 1.181 136 A CA 1.657 53.725 52.037 0.051 0.000 0.623 136 A CB -0.587 18.513 19.000 0.166 0.000 0.818 136 A HN 0.648 nan 8.150 nan 0.000 0.443 137 Q N -0.600 119.093 119.800 -0.179 0.000 2.061 137 Q HA -0.158 4.182 4.340 -0.000 0.000 0.204 137 Q C 2.157 178.088 176.000 -0.115 0.000 0.984 137 Q CA 1.530 57.206 55.803 -0.211 0.000 0.846 137 Q CB -0.323 28.170 28.738 -0.408 0.000 0.902 137 Q HN 0.677 nan 8.270 nan 0.000 0.421 138 L N 0.189 121.367 121.223 -0.075 0.000 2.042 138 L HA -0.226 4.114 4.340 -0.000 0.000 0.210 138 L C 2.552 179.472 176.870 0.084 0.000 1.076 138 L CA 1.296 56.130 54.840 -0.009 0.000 0.749 138 L CB -0.346 41.780 42.059 0.111 0.000 0.893 138 L HN 0.249 nan 8.230 nan 0.000 0.432 139 R N -0.410 120.169 120.500 0.132 0.000 2.096 139 R HA -0.163 4.177 4.340 -0.000 0.000 0.235 139 R C 2.561 178.958 176.300 0.160 0.000 1.127 139 R CA 1.641 57.861 56.100 0.201 0.000 0.968 139 R CB -0.356 30.030 30.300 0.145 0.000 0.861 139 R HN 0.485 nan 8.270 nan 0.000 0.440 140 S N 0.965 116.720 115.700 0.092 0.000 2.382 140 S HA -0.208 4.262 4.470 -0.000 0.000 0.228 140 S C 1.987 176.647 174.600 0.100 0.000 1.027 140 S CA 1.360 59.641 58.200 0.136 0.000 0.991 140 S CB -0.113 63.152 63.200 0.108 0.000 0.823 140 S HN 0.285 nan 8.310 nan 0.000 0.469 141 K N -0.048 120.270 120.400 -0.136 0.000 2.057 141 K HA -0.075 4.245 4.320 -0.000 0.000 0.207 141 K C 1.558 177.963 176.600 -0.325 0.000 1.049 141 K CA 1.663 57.741 56.287 -0.348 0.000 0.931 141 K CB -0.318 31.769 32.500 -0.688 0.000 0.714 141 K HN 0.466 nan 8.250 nan 0.000 0.440 142 F N 1.248 121.245 119.950 0.077 0.000 2.335 142 F HA 0.028 4.555 4.527 -0.000 0.000 0.296 142 F C 2.325 178.173 175.800 0.081 0.000 1.091 142 F CA 0.686 58.727 58.000 0.069 0.000 1.399 142 F CB -0.388 38.640 39.000 0.047 0.000 1.067 142 F HN 0.054 nan 8.300 nan 0.000 0.520 143 Q N -0.889 119.047 119.800 0.227 0.000 2.170 143 Q HA -0.128 4.212 4.340 -0.000 0.000 0.203 143 Q C 0.445 176.491 176.000 0.078 0.000 0.976 143 Q CA 1.111 57.003 55.803 0.148 0.000 0.858 143 Q CB -0.270 28.553 28.738 0.142 0.000 0.907 143 Q HN 0.434 nan 8.270 nan 0.000 0.433 144 H N 0.000 119.095 119.070 0.042 0.000 2.539 144 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 144 H CA 0.000 56.062 56.048 0.023 0.000 1.023 144 H CB 0.000 29.756 29.762 -0.010 0.000 1.292 144 H HN 0.000 nan 8.280 nan 0.000 0.496