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 167l_1_B DATA FIRST_RESID 1 DATA SEQUENCE MNcFEMLRcD EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRcALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YKNc 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.799 176.300 -0.836 0.000 1.140 1 M CA 0.000 54.904 55.300 -0.661 0.000 0.988 1 M CB 0.000 32.000 32.600 -1.001 0.000 1.302 2 N N -1.517 116.438 118.700 -1.241 0.000 3.501 2 N HA 0.268 5.008 4.740 -0.000 0.000 0.235 2 N C -0.422 174.659 175.510 -0.714 0.000 1.442 2 N CA -0.353 52.276 53.050 -0.702 0.000 0.872 2 N CB 0.112 38.694 38.487 0.158 0.000 1.414 2 N HN 0.697 nan 8.380 nan 0.000 0.485 3 c N -0.336 118.027 118.600 -0.394 0.000 2.349 3 c HA -0.192 4.378 4.570 -0.000 0.000 0.274 3 c C 2.164 175.957 174.090 -0.495 0.000 1.178 3 c CA 1.494 57.481 56.329 -0.568 0.000 1.769 3 c CB -1.800 40.094 42.510 -1.026 0.000 2.047 3 c HN 0.636 nan 8.230 nan 0.000 0.448 4 F N 1.054 121.067 119.950 0.105 0.000 2.045 4 F HA -0.208 4.319 4.527 0.000 0.000 0.297 4 F C 2.467 178.191 175.800 -0.127 0.000 1.114 4 F CA 1.928 60.079 58.000 0.251 0.000 1.207 4 F CB -1.133 37.963 39.000 0.160 0.000 0.964 4 F HN 0.199 nan 8.300 nan 0.000 0.486 5 E N -0.156 119.993 120.200 -0.085 0.000 2.216 5 E HA -0.126 4.224 4.350 -0.000 0.000 0.192 5 E C 2.194 178.610 176.600 -0.307 0.000 0.988 5 E CA 0.772 57.045 56.400 -0.212 0.000 0.834 5 E CB -0.590 28.966 29.700 -0.240 0.000 0.772 5 E HN 0.551 nan 8.360 nan 0.000 0.479 6 M N -0.319 118.990 119.600 -0.485 0.000 2.156 6 M HA -0.071 4.409 4.480 -0.000 0.000 0.264 6 M C 1.774 177.818 176.300 -0.426 0.000 1.067 6 M CA 1.221 56.133 55.300 -0.646 0.000 1.131 6 M CB 0.049 32.158 32.600 -0.818 0.000 1.368 6 M HN 0.051 nan 8.290 nan 0.000 0.416 7 L N -0.186 120.816 121.223 -0.368 0.000 2.072 7 L HA -0.085 4.255 4.340 -0.000 0.000 0.205 7 L C 2.707 179.370 176.870 -0.345 0.000 1.079 7 L CA 0.973 55.587 54.840 -0.377 0.000 0.752 7 L CB -0.584 41.194 42.059 -0.468 0.000 0.906 7 L HN 0.329 nan 8.230 nan 0.000 0.436 8 R N -0.782 119.496 120.500 -0.371 0.000 2.133 8 R HA -0.236 4.104 4.340 -0.000 0.000 0.247 8 R C 2.436 178.643 176.300 -0.155 0.000 1.151 8 R CA 2.063 57.988 56.100 -0.292 0.000 0.971 8 R CB -0.505 29.657 30.300 -0.231 0.000 0.866 8 R HN 0.416 nan 8.270 nan 0.000 0.447 9 c N 0.269 118.807 118.600 -0.102 0.000 2.491 9 c HA -0.103 4.467 4.570 -0.000 0.000 0.283 9 c C 2.140 176.255 174.090 0.043 0.000 1.238 9 c CA 0.979 57.319 56.329 0.018 0.000 1.735 9 c CB -0.704 41.916 42.510 0.183 0.000 2.080 9 c HN 0.571 nan 8.230 nan 0.000 0.463 10 D N 0.106 120.550 120.400 0.074 0.000 2.178 10 D HA -0.088 4.552 4.640 -0.000 0.000 0.201 10 D C 2.186 178.515 176.300 0.049 0.000 0.980 10 D CA 1.145 55.200 54.000 0.093 0.000 0.842 10 D CB -0.411 40.462 40.800 0.122 0.000 0.948 10 D HN 0.586 nan 8.370 nan 0.000 0.472 11 E N -0.226 119.969 120.200 -0.008 0.000 2.166 11 E HA 0.192 4.542 4.350 -0.000 0.000 0.192 11 E C 1.508 178.122 176.600 0.024 0.000 0.967 11 E CA 0.746 57.173 56.400 0.046 0.000 0.840 11 E CB 0.549 30.283 29.700 0.056 0.000 0.795 11 E HN 0.224 nan 8.360 nan 0.000 0.470 12 G N 1.187 109.965 108.800 -0.036 0.000 2.499 12 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.232 12 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.232 12 G C -0.452 174.407 174.900 -0.069 0.000 1.251 12 G CA -0.123 44.940 45.100 -0.062 0.000 0.917 12 G HN 0.202 nan 8.290 nan 0.000 0.580 13 L N -0.001 121.162 121.223 -0.098 0.000 2.367 13 L HA 0.352 4.692 4.340 -0.000 0.000 0.263 13 L C 0.497 177.290 176.870 -0.127 0.000 1.473 13 L CA -0.565 54.232 54.840 -0.072 0.000 0.807 13 L CB 0.942 42.967 42.059 -0.056 0.000 0.968 13 L HN 0.551 nan 8.230 nan 0.000 0.520 14 R N 1.547 121.865 120.500 -0.303 0.000 3.641 14 R HA 0.106 4.446 4.340 -0.000 0.000 0.189 14 R C 1.379 177.689 176.300 0.017 0.000 1.706 14 R CA -0.215 55.650 56.100 -0.393 0.000 1.311 14 R CB 0.145 29.743 30.300 -1.170 0.000 1.330 14 R HN 0.493 nan 8.270 nan 0.000 0.727 15 L N 1.405 122.642 121.223 0.023 0.000 2.865 15 L HA -0.150 4.190 4.340 -0.000 0.000 0.249 15 L C 0.085 177.005 176.870 0.084 0.000 1.187 15 L CA 1.533 56.411 54.840 0.063 0.000 0.856 15 L CB -0.654 41.415 42.059 0.017 0.000 1.023 15 L HN 0.310 nan 8.230 nan 0.000 0.461 16 K N -0.208 120.263 120.400 0.119 0.000 2.535 16 K HA 0.347 4.667 4.320 -0.000 0.000 0.251 16 K C -0.347 176.379 176.600 0.210 0.000 0.942 16 K CA -0.687 55.670 56.287 0.117 0.000 0.798 16 K CB 1.229 33.772 32.500 0.071 0.000 1.267 16 K HN 0.007 nan 8.250 nan 0.000 0.434 17 I N 5.110 125.787 120.570 0.179 0.000 3.163 17 I HA -0.125 4.045 4.170 -0.000 0.000 0.332 17 I C -0.110 176.226 176.117 0.367 0.000 1.205 17 I CA 0.782 62.214 61.300 0.219 0.000 1.473 17 I CB -0.501 37.533 38.000 0.057 0.000 1.300 17 I HN 0.678 nan 8.210 nan 0.000 0.532 18 Y N 4.106 124.529 120.300 0.206 0.000 2.669 18 Y HA 0.692 5.242 4.550 -0.000 0.000 0.335 18 Y C -0.998 175.042 175.900 0.235 0.000 1.116 18 Y CA -1.892 56.327 58.100 0.198 0.000 1.081 18 Y CB 0.855 39.387 38.460 0.120 0.000 1.297 18 Y HN 0.251 nan 8.280 nan 0.000 0.484 19 K N 2.234 122.757 120.400 0.205 0.000 2.240 19 K HA 0.228 4.548 4.320 -0.000 0.000 0.271 19 K C -0.929 175.686 176.600 0.025 0.000 1.018 19 K CA -0.801 55.467 56.287 -0.032 0.000 0.874 19 K CB 1.209 33.644 32.500 -0.108 0.000 1.098 19 K HN 0.823 nan 8.250 nan 0.000 0.458 20 D N 1.043 121.401 120.400 -0.070 0.000 2.314 20 D HA -0.120 4.520 4.640 -0.000 0.000 0.252 20 D C 1.235 177.550 176.300 0.025 0.000 1.295 20 D CA -0.087 53.927 54.000 0.023 0.000 0.995 20 D CB 0.045 40.858 40.800 0.022 0.000 1.125 20 D HN 0.483 nan 8.370 nan 0.000 0.537 21 T N -1.878 112.711 114.554 0.059 0.000 2.849 21 T HA -0.189 4.161 4.350 -0.000 0.000 0.270 21 T C 1.034 175.704 174.700 -0.051 0.000 1.066 21 T CA 1.521 63.639 62.100 0.031 0.000 1.130 21 T CB -0.426 68.484 68.868 0.069 0.000 0.864 21 T HN 0.524 nan 8.240 nan 0.000 0.481 22 E N 0.437 120.569 120.200 -0.113 0.000 2.465 22 E HA 0.298 4.648 4.350 -0.000 0.000 0.191 22 E C 1.363 177.631 176.600 -0.554 0.000 1.053 22 E CA 0.312 56.533 56.400 -0.298 0.000 0.869 22 E CB -0.147 29.384 29.700 -0.282 0.000 0.977 22 E HN 0.626 nan 8.360 nan 0.000 0.483 23 G N 1.384 109.960 108.800 -0.373 0.000 2.171 23 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.238 23 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.238 23 G C -0.558 174.060 174.900 -0.469 0.000 1.039 23 G CA -0.124 44.748 45.100 -0.381 0.000 0.759 23 G HN 0.190 nan 8.290 nan 0.000 0.501 24 Y N -0.777 119.385 120.300 -0.230 0.000 2.387 24 Y HA 0.635 5.185 4.550 0.000 0.000 0.336 24 Y C 0.586 176.318 175.900 -0.281 0.000 1.067 24 Y CA -2.195 55.746 58.100 -0.265 0.000 1.114 24 Y CB 0.777 39.148 38.460 -0.149 0.000 1.208 24 Y HN 0.181 nan 8.280 nan 0.000 0.458 25 Y N 1.400 121.757 120.300 0.094 0.000 2.465 25 Y HA 0.339 4.889 4.550 0.000 0.000 0.331 25 Y C 0.610 176.431 175.900 -0.131 0.000 1.102 25 Y CA 0.035 58.115 58.100 -0.034 0.000 1.358 25 Y CB 0.335 38.796 38.460 0.002 0.000 1.213 25 Y HN 0.479 nan 8.280 nan 0.000 0.525 26 T N 4.230 118.706 114.554 -0.131 0.000 2.864 26 T HA 0.736 5.086 4.350 -0.000 0.000 0.299 26 T C -1.273 173.258 174.700 -0.282 0.000 1.166 26 T CA -0.668 61.226 62.100 -0.343 0.000 1.007 26 T CB 2.208 70.607 68.868 -0.782 0.000 1.219 26 T HN 0.485 nan 8.240 nan 0.000 0.506 27 I N -0.741 119.849 120.570 0.033 0.000 3.229 27 I HA 0.591 4.761 4.170 -0.000 0.000 0.313 27 I C 0.630 176.975 176.117 0.381 0.000 1.317 27 I CA 0.469 61.961 61.300 0.320 0.000 0.940 27 I CB 1.527 39.660 38.000 0.222 0.000 1.315 27 I HN 0.949 nan 8.210 nan 0.000 0.484 28 G N 2.745 111.728 108.800 0.306 0.000 2.614 28 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.303 28 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.303 28 G C -0.035 175.013 174.900 0.247 0.000 1.270 28 G CA 0.530 45.761 45.100 0.218 0.000 0.988 28 G HN 0.802 nan 8.290 nan 0.000 0.551 29 I N 2.571 123.266 120.570 0.209 0.000 2.206 29 I HA 0.447 4.617 4.170 -0.000 0.000 0.292 29 I C 1.504 177.870 176.117 0.416 0.000 1.156 29 I CA 1.107 62.502 61.300 0.158 0.000 1.356 29 I CB 0.136 38.013 38.000 -0.204 0.000 1.494 29 I HN 1.630 nan 8.210 nan 0.000 0.601 30 G N 3.241 112.306 108.800 0.442 0.000 2.203 30 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.263 30 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.263 30 G C 0.278 175.359 174.900 0.301 0.000 1.012 30 G CA 0.206 45.591 45.100 0.474 0.000 0.749 30 G HN 0.763 nan 8.290 nan 0.000 0.512 31 H N -0.415 118.778 119.070 0.206 0.000 2.864 31 H HA 0.521 5.077 4.556 0.000 0.000 0.281 31 H C 0.621 175.954 175.328 0.008 0.000 1.093 31 H CA -0.779 55.327 56.048 0.097 0.000 1.453 31 H CB 0.485 30.326 29.762 0.132 0.000 1.462 31 H HN 0.332 nan 8.280 nan 0.000 0.480 32 L N 5.680 126.555 121.223 -0.581 0.000 2.416 32 L HA 0.108 4.448 4.340 -0.000 0.000 0.272 32 L C -0.184 176.418 176.870 -0.446 0.000 1.161 32 L CA 0.332 54.926 54.840 -0.410 0.000 0.845 32 L CB 0.416 42.287 42.059 -0.313 0.000 1.119 32 L HN 0.875 nan 8.230 nan 0.000 0.464 33 L N 2.644 123.777 121.223 -0.150 0.000 2.185 33 L HA 0.277 4.617 4.340 -0.000 0.000 0.198 33 L C 0.792 177.631 176.870 -0.052 0.000 1.079 33 L CA 0.704 55.526 54.840 -0.029 0.000 0.780 33 L CB -0.062 42.039 42.059 0.071 0.000 0.955 33 L HN 0.767 nan 8.230 nan 0.000 0.462 34 T N -2.105 112.423 114.554 -0.044 0.000 2.786 34 T HA 0.228 4.578 4.350 -0.000 0.000 0.316 34 T C -0.427 174.188 174.700 -0.142 0.000 1.503 34 T CA -0.621 61.432 62.100 -0.077 0.000 1.019 34 T CB 1.752 70.613 68.868 -0.012 0.000 1.415 34 T HN -0.025 nan 8.240 nan 0.000 0.496 35 K N 0.869 121.121 120.400 -0.246 0.000 2.374 35 K HA 0.206 4.526 4.320 -0.000 0.000 0.196 35 K C 0.897 177.470 176.600 -0.045 0.000 1.023 35 K CA -0.046 55.986 56.287 -0.426 0.000 1.103 35 K CB 0.367 32.476 32.500 -0.651 0.000 0.848 35 K HN 0.601 nan 8.250 nan 0.000 0.528 36 S N 1.708 117.418 115.700 0.016 0.000 2.568 36 S HA 0.087 4.557 4.470 -0.000 0.000 0.282 36 S C -1.575 173.118 174.600 0.154 0.000 1.338 36 S CA -1.056 57.190 58.200 0.076 0.000 1.045 36 S CB 0.697 63.936 63.200 0.064 0.000 0.873 36 S HN -0.027 nan 8.310 nan 0.000 0.516 37 P HA 0.120 nan 4.420 nan 0.000 0.245 37 P C 0.234 177.674 177.300 0.234 0.000 1.206 37 P CA 0.091 63.280 63.100 0.148 0.000 0.781 37 P CB -0.131 31.622 31.700 0.088 0.000 0.994 38 S N 0.471 116.293 115.700 0.204 0.000 2.489 38 S HA 0.171 4.641 4.470 -0.000 0.000 0.277 38 S C 1.053 175.736 174.600 0.138 0.000 1.230 38 S CA -0.715 57.584 58.200 0.165 0.000 1.053 38 S CB 0.403 63.649 63.200 0.076 0.000 0.955 38 S HN -0.139 nan 8.310 nan 0.000 0.488 39 L N 5.287 126.535 121.223 0.042 0.000 2.083 39 L HA -0.031 4.309 4.340 -0.000 0.000 0.209 39 L C 2.014 178.745 176.870 -0.232 0.000 1.083 39 L CA 1.814 56.424 54.840 -0.384 0.000 0.752 39 L CB -1.215 40.696 42.059 -0.247 0.000 0.899 39 L HN 0.748 nan 8.230 nan 0.000 0.433 40 N N 0.279 118.927 118.700 -0.086 0.000 2.043 40 N HA -0.178 4.562 4.740 -0.000 0.000 0.193 40 N C 1.833 177.312 175.510 -0.052 0.000 1.037 40 N CA 1.831 54.846 53.050 -0.058 0.000 0.851 40 N CB -0.509 37.965 38.487 -0.021 0.000 1.027 40 N HN 0.510 nan 8.380 nan 0.000 0.422 41 A N 0.688 123.495 122.820 -0.023 0.000 1.978 41 A HA -0.011 4.309 4.320 -0.000 0.000 0.220 41 A C 2.319 179.890 177.584 -0.021 0.000 1.170 41 A CA 1.975 54.009 52.037 -0.006 0.000 0.636 41 A CB -0.646 18.369 19.000 0.024 0.000 0.810 41 A HN 0.366 nan 8.150 nan 0.000 0.448 42 A N -0.416 122.363 122.820 -0.069 0.000 1.897 42 A HA -0.075 4.245 4.320 -0.000 0.000 0.215 42 A C 2.083 179.613 177.584 -0.091 0.000 1.181 42 A CA 1.662 53.646 52.037 -0.089 0.000 0.620 42 A CB -0.389 18.467 19.000 -0.240 0.000 0.821 42 A HN 0.491 nan 8.150 nan 0.000 0.443 43 K N -0.245 120.078 120.400 -0.129 0.000 2.074 43 K HA -0.158 4.162 4.320 -0.000 0.000 0.209 43 K C 2.446 179.022 176.600 -0.040 0.000 1.048 43 K CA 1.500 57.737 56.287 -0.083 0.000 0.926 43 K CB -0.221 32.227 32.500 -0.087 0.000 0.713 43 K HN 0.462 nan 8.250 nan 0.000 0.444 44 S N 0.782 116.461 115.700 -0.034 0.000 2.365 44 S HA -0.198 4.272 4.470 -0.000 0.000 0.225 44 S C 1.781 176.377 174.600 -0.006 0.000 1.039 44 S CA 1.374 59.564 58.200 -0.017 0.000 1.033 44 S CB -0.150 63.041 63.200 -0.014 0.000 0.887 44 S HN 0.236 nan 8.310 nan 0.000 0.447 45 E N 0.588 120.788 120.200 -0.001 0.000 2.077 45 E HA -0.118 4.232 4.350 -0.000 0.000 0.193 45 E C 2.114 178.727 176.600 0.023 0.000 0.989 45 E CA 0.951 57.360 56.400 0.016 0.000 0.800 45 E CB -0.608 29.109 29.700 0.028 0.000 0.746 45 E HN 0.456 nan 8.360 nan 0.000 0.452 46 L N 2.216 123.449 121.223 0.018 0.000 1.990 46 L HA -0.226 4.114 4.340 -0.000 0.000 0.213 46 L C 1.629 178.501 176.870 0.003 0.000 1.072 46 L CA 2.026 56.876 54.840 0.016 0.000 0.755 46 L CB -0.690 41.374 42.059 0.008 0.000 0.889 46 L HN -0.039 nan 8.230 nan 0.000 0.432 47 D N -0.374 120.025 120.400 -0.002 0.000 2.092 47 D HA -0.207 4.433 4.640 -0.000 0.000 0.193 47 D C 2.178 178.476 176.300 -0.002 0.000 0.994 47 D CA 1.622 55.620 54.000 -0.004 0.000 0.828 47 D CB -0.121 40.675 40.800 -0.006 0.000 0.963 47 D HN 0.357 nan 8.370 nan 0.000 0.450 48 K N 0.840 121.240 120.400 0.000 0.000 2.009 48 K HA -0.078 4.242 4.320 -0.000 0.000 0.210 48 K C 2.176 178.777 176.600 0.001 0.000 1.049 48 K CA 1.395 57.682 56.287 0.001 0.000 0.929 48 K CB -0.246 32.256 32.500 0.003 0.000 0.714 48 K HN 0.054 nan 8.250 nan 0.000 0.440 49 A N 1.500 124.322 122.820 0.003 0.000 1.851 49 A HA -0.189 4.131 4.320 -0.000 0.000 0.216 49 A C 2.094 179.668 177.584 -0.016 0.000 1.195 49 A CA 1.609 53.643 52.037 -0.005 0.000 0.622 49 A CB -0.656 18.338 19.000 -0.010 0.000 0.831 49 A HN 0.156 nan 8.150 nan 0.000 0.444 50 I N -0.637 119.923 120.570 -0.017 0.000 2.493 50 I HA -0.060 4.110 4.170 -0.000 0.000 0.254 50 I C 1.770 177.881 176.117 -0.010 0.000 1.160 50 I CA 1.484 62.775 61.300 -0.016 0.000 1.445 50 I CB -1.867 36.125 38.000 -0.014 0.000 1.086 50 I HN 0.629 nan 8.210 nan 0.000 0.433 51 G N 2.668 111.464 108.800 -0.007 0.000 2.248 51 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.263 51 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.263 51 G C 0.334 175.231 174.900 -0.004 0.000 1.082 51 G CA 0.644 45.741 45.100 -0.005 0.000 0.863 51 G HN 0.660 nan 8.290 nan 0.000 0.495 52 R N -1.325 119.172 120.500 -0.004 0.000 2.832 52 R HA 0.326 4.666 4.340 -0.000 0.000 0.283 52 R C -1.803 174.495 176.300 -0.004 0.000 0.998 52 R CA -0.679 55.419 56.100 -0.004 0.000 0.843 52 R CB -0.114 30.184 30.300 -0.003 0.000 1.332 52 R HN 0.107 nan 8.270 nan 0.000 0.490 53 N N 0.940 119.638 118.700 -0.003 0.000 2.500 53 N HA 0.060 4.800 4.740 -0.000 0.000 0.236 53 N C 0.251 175.759 175.510 -0.003 0.000 1.022 53 N CA 0.355 53.403 53.050 -0.004 0.000 0.935 53 N CB 1.412 39.896 38.487 -0.004 0.000 1.147 53 N HN 0.649 nan 8.380 nan 0.000 0.512 54 T N 0.070 114.622 114.554 -0.003 0.000 3.035 54 T HA -0.003 4.347 4.350 -0.000 0.000 0.259 54 T C 0.969 175.669 174.700 -0.001 0.000 1.078 54 T CA 0.178 62.278 62.100 -0.001 0.000 1.132 54 T CB 0.019 68.888 68.868 0.002 0.000 0.900 54 T HN 0.580 nan 8.240 nan 0.000 0.480 55 N N 1.132 119.828 118.700 -0.007 0.000 2.741 55 N HA -0.194 4.546 4.740 -0.000 0.000 0.251 55 N C 0.969 176.474 175.510 -0.009 0.000 1.112 55 N CA 1.384 54.429 53.050 -0.009 0.000 0.750 55 N CB -1.606 36.879 38.487 -0.004 0.000 1.119 55 N HN 1.103 nan 8.380 nan 0.000 0.561 56 G N -2.483 106.311 108.800 -0.009 0.000 2.157 56 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.248 56 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.248 56 G C -0.135 174.779 174.900 0.023 0.000 0.979 56 G CA 0.421 45.519 45.100 -0.004 0.000 0.650 56 G HN 0.713 nan 8.290 nan 0.000 0.529 57 V N 1.674 121.601 119.914 0.021 0.000 2.588 57 V HA 0.792 4.911 4.120 -0.000 0.000 0.304 57 V C 0.564 176.672 176.094 0.024 0.000 1.042 57 V CA -0.545 61.773 62.300 0.028 0.000 0.877 57 V CB 1.679 33.515 31.823 0.022 0.000 0.996 57 V HN 0.683 nan 8.190 nan 0.000 0.425 58 I N 1.064 121.653 120.570 0.031 0.000 3.264 58 I HA 0.937 5.107 4.170 -0.000 0.000 0.309 58 I C 0.306 176.435 176.117 0.020 0.000 1.099 58 I CA -0.636 60.679 61.300 0.024 0.000 0.989 58 I CB 2.436 40.452 38.000 0.027 0.000 1.250 58 I HN 0.646 nan 8.210 nan 0.000 0.478 59 T N -1.702 112.861 114.554 0.015 0.000 2.936 59 T HA 0.329 4.679 4.350 -0.000 0.000 0.282 59 T C 0.712 175.420 174.700 0.015 0.000 1.003 59 T CA -0.583 61.524 62.100 0.012 0.000 1.005 59 T CB 1.966 70.838 68.868 0.007 0.000 1.097 59 T HN 0.908 nan 8.240 nan 0.000 0.532 60 K N 0.272 120.678 120.400 0.010 0.000 2.026 60 K HA -0.186 4.134 4.320 -0.000 0.000 0.208 60 K C 1.461 178.071 176.600 0.018 0.000 1.048 60 K CA 1.947 58.240 56.287 0.010 0.000 0.929 60 K CB -0.453 32.047 32.500 0.001 0.000 0.713 60 K HN 0.613 nan 8.250 nan 0.000 0.439 61 D N 0.896 121.304 120.400 0.013 0.000 2.116 61 D HA -0.184 4.456 4.640 -0.000 0.000 0.193 61 D C 1.842 178.155 176.300 0.022 0.000 0.998 61 D CA 1.537 55.546 54.000 0.015 0.000 0.836 61 D CB -0.191 40.613 40.800 0.007 0.000 0.951 61 D HN 0.414 nan 8.370 nan 0.000 0.449 62 E N 0.661 120.871 120.200 0.016 0.000 2.038 62 E HA -0.154 4.196 4.350 -0.000 0.000 0.195 62 E C 2.168 178.783 176.600 0.024 0.000 1.000 62 E CA 1.260 57.666 56.400 0.011 0.000 0.803 62 E CB -0.170 29.532 29.700 0.003 0.000 0.750 62 E HN 0.218 nan 8.360 nan 0.000 0.448 63 A N 1.063 123.905 122.820 0.037 0.000 1.927 63 A HA -0.337 3.983 4.320 -0.000 0.000 0.220 63 A C 2.014 179.669 177.584 0.119 0.000 1.185 63 A CA 2.059 54.135 52.037 0.065 0.000 0.639 63 A CB -0.620 18.413 19.000 0.055 0.000 0.820 63 A HN 0.211 nan 8.150 nan 0.000 0.451 64 E N -0.606 119.659 120.200 0.108 0.000 2.038 64 E HA -0.223 4.127 4.350 -0.000 0.000 0.195 64 E C 2.108 178.828 176.600 0.200 0.000 1.000 64 E CA 1.739 58.246 56.400 0.177 0.000 0.803 64 E CB -0.136 29.627 29.700 0.105 0.000 0.750 64 E HN 0.637 nan 8.360 nan 0.000 0.448 65 K N 0.294 120.755 120.400 0.103 0.000 2.044 65 K HA -0.197 4.123 4.320 -0.000 0.000 0.210 65 K C 2.052 178.694 176.600 0.070 0.000 1.049 65 K CA 1.420 57.746 56.287 0.065 0.000 0.927 65 K CB -0.159 32.354 32.500 0.022 0.000 0.713 65 K HN 0.133 nan 8.250 nan 0.000 0.443 66 L N -0.027 121.228 121.223 0.052 0.000 2.141 66 L HA -0.157 4.183 4.340 -0.000 0.000 0.209 66 L C 2.395 179.387 176.870 0.204 0.000 1.094 66 L CA 0.700 55.539 54.840 -0.002 0.000 0.763 66 L CB -0.473 41.450 42.059 -0.227 0.000 0.908 66 L HN 0.219 nan 8.230 nan 0.000 0.437 67 F N 1.812 121.828 119.950 0.110 0.000 2.102 67 F HA -0.215 4.312 4.527 -0.000 0.000 0.298 67 F C 2.408 178.337 175.800 0.215 0.000 1.105 67 F CA 1.470 59.592 58.000 0.203 0.000 1.239 67 F CB -0.489 38.626 39.000 0.191 0.000 0.991 67 F HN 0.137 nan 8.300 nan 0.000 0.474 68 N N 0.633 119.359 118.700 0.043 0.000 2.043 68 N HA -0.224 4.516 4.740 -0.000 0.000 0.193 68 N C 1.819 177.306 175.510 -0.037 0.000 1.037 68 N CA 1.904 54.923 53.050 -0.052 0.000 0.851 68 N CB -0.894 37.604 38.487 0.019 0.000 1.027 68 N HN 0.472 nan 8.380 nan 0.000 0.422 69 Q N 0.759 120.571 119.800 0.019 0.000 2.014 69 Q HA -0.160 4.180 4.340 -0.000 0.000 0.207 69 Q C 1.452 177.467 176.000 0.024 0.000 0.993 69 Q CA 1.617 57.434 55.803 0.024 0.000 0.850 69 Q CB -0.189 28.573 28.738 0.040 0.000 0.916 69 Q HN 0.356 nan 8.270 nan 0.000 0.417 70 D N -0.052 120.394 120.400 0.076 0.000 2.149 70 D HA -0.160 4.480 4.640 -0.000 0.000 0.194 70 D C 1.972 178.281 176.300 0.015 0.000 1.001 70 D CA 1.161 55.200 54.000 0.064 0.000 0.849 70 D CB -0.323 40.584 40.800 0.179 0.000 0.939 70 D HN 0.083 nan 8.370 nan 0.000 0.449 71 V N 1.543 121.426 119.914 -0.053 0.000 2.295 71 V HA -0.216 3.904 4.120 -0.000 0.000 0.246 71 V C 1.913 177.982 176.094 -0.042 0.000 1.049 71 V CA 1.837 64.080 62.300 -0.094 0.000 1.024 71 V CB -0.398 31.244 31.823 -0.301 0.000 0.648 71 V HN 0.068 nan 8.190 nan 0.000 0.447 72 D N 0.324 120.704 120.400 -0.034 0.000 2.178 72 D HA -0.109 4.531 4.640 -0.000 0.000 0.201 72 D C 2.178 178.459 176.300 -0.033 0.000 0.980 72 D CA 1.547 55.534 54.000 -0.022 0.000 0.842 72 D CB -0.270 40.524 40.800 -0.010 0.000 0.948 72 D HN 0.454 nan 8.370 nan 0.000 0.472 73 A N 0.979 123.780 122.820 -0.031 0.000 1.930 73 A HA 0.014 4.334 4.320 -0.000 0.000 0.217 73 A C 2.281 179.832 177.584 -0.055 0.000 1.175 73 A CA 1.890 53.903 52.037 -0.040 0.000 0.627 73 A CB -0.554 18.423 19.000 -0.039 0.000 0.815 73 A HN 0.229 nan 8.150 nan 0.000 0.443 74 A N -0.320 122.471 122.820 -0.047 0.000 1.828 74 A HA -0.042 4.278 4.320 -0.000 0.000 0.215 74 A C 2.184 179.719 177.584 -0.082 0.000 1.203 74 A CA 1.883 53.894 52.037 -0.043 0.000 0.614 74 A CB -1.285 17.729 19.000 0.022 0.000 0.844 74 A HN 0.451 nan 8.150 nan 0.000 0.445 75 V N 0.376 120.231 119.914 -0.098 0.000 2.278 75 V HA -0.363 3.757 4.120 -0.000 0.000 0.251 75 V C 2.712 178.673 176.094 -0.223 0.000 1.062 75 V CA 2.549 64.720 62.300 -0.214 0.000 1.038 75 V CB -0.930 30.810 31.823 -0.139 0.000 0.646 75 V HN 0.524 nan 8.190 nan 0.000 0.447 76 R N -0.252 120.171 120.500 -0.128 0.000 2.096 76 R HA -0.114 4.226 4.340 -0.000 0.000 0.235 76 R C 2.459 178.700 176.300 -0.098 0.000 1.127 76 R CA 1.424 57.464 56.100 -0.100 0.000 0.968 76 R CB -0.829 29.434 30.300 -0.062 0.000 0.861 76 R HN 0.627 nan 8.270 nan 0.000 0.440 77 G N 1.563 110.308 108.800 -0.092 0.000 2.453 77 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.215 77 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.215 77 G C 1.455 176.302 174.900 -0.088 0.000 1.201 77 G CA 0.772 45.826 45.100 -0.076 0.000 0.784 77 G HN 0.147 nan 8.290 nan 0.000 0.545 78 I N 0.776 121.273 120.570 -0.121 0.000 2.113 78 I HA -0.303 3.867 4.170 -0.000 0.000 0.242 78 I C 2.796 178.831 176.117 -0.136 0.000 1.057 78 I CA 1.220 62.436 61.300 -0.139 0.000 1.314 78 I CB -0.369 37.486 38.000 -0.241 0.000 1.022 78 I HN 0.149 nan 8.210 nan 0.000 0.408 79 L N -0.076 121.038 121.223 -0.182 0.000 2.042 79 L HA -0.223 4.117 4.340 -0.000 0.000 0.210 79 L C 2.630 179.462 176.870 -0.063 0.000 1.076 79 L CA 1.476 56.243 54.840 -0.121 0.000 0.749 79 L CB -0.717 41.270 42.059 -0.119 0.000 0.893 79 L HN 0.194 nan 8.230 nan 0.000 0.432 80 R N -0.195 120.269 120.500 -0.060 0.000 2.237 80 R HA -0.041 4.298 4.340 -0.000 0.000 0.219 80 R C 0.746 177.029 176.300 -0.027 0.000 1.080 80 R CA 0.232 56.309 56.100 -0.038 0.000 0.995 80 R CB -0.474 29.804 30.300 -0.037 0.000 0.875 80 R HN 0.292 nan 8.270 nan 0.000 0.462 81 N N 0.809 119.492 118.700 -0.029 0.000 2.414 81 N HA 0.102 4.842 4.740 -0.000 0.000 0.256 81 N C 0.376 175.885 175.510 -0.002 0.000 1.029 81 N CA 0.024 53.066 53.050 -0.014 0.000 0.948 81 N CB 1.638 40.119 38.487 -0.011 0.000 1.102 81 N HN 0.016 nan 8.380 nan 0.000 0.496 82 A N 4.551 127.372 122.820 0.002 0.000 2.019 82 A HA -0.136 4.184 4.320 -0.000 0.000 0.219 82 A C 1.914 179.508 177.584 0.017 0.000 1.164 82 A CA 1.405 53.448 52.037 0.009 0.000 0.644 82 A CB -0.069 18.934 19.000 0.006 0.000 0.805 82 A HN 0.759 nan 8.150 nan 0.000 0.449 83 K N -0.528 119.883 120.400 0.019 0.000 2.186 83 K HA 0.181 4.501 4.320 -0.000 0.000 0.202 83 K C 1.636 178.260 176.600 0.039 0.000 1.052 83 K CA 0.730 57.033 56.287 0.027 0.000 0.965 83 K CB -0.096 32.420 32.500 0.027 0.000 0.746 83 K HN 0.407 nan 8.250 nan 0.000 0.457 84 L N 0.811 122.058 121.223 0.039 0.000 2.209 84 L HA -0.020 4.320 4.340 -0.000 0.000 0.207 84 L C 2.403 179.324 176.870 0.085 0.000 1.094 84 L CA 0.845 55.721 54.840 0.060 0.000 0.790 84 L CB -0.536 41.550 42.059 0.046 0.000 0.932 84 L HN 0.188 nan 8.230 nan 0.000 0.447 85 K N 1.273 121.706 120.400 0.054 0.000 2.001 85 K HA -0.206 4.114 4.320 -0.000 0.000 0.223 85 K C -0.459 176.217 176.600 0.126 0.000 1.055 85 K CA 2.335 58.664 56.287 0.071 0.000 0.965 85 K CB -0.976 31.544 32.500 0.034 0.000 0.730 85 K HN 0.117 nan 8.250 nan 0.000 0.449 86 P HA -0.176 nan 4.420 nan 0.000 0.217 86 P C 1.452 178.811 177.300 0.097 0.000 1.148 86 P CA 1.256 64.404 63.100 0.080 0.000 0.834 86 P CB -0.079 31.651 31.700 0.050 0.000 0.783 87 V N -1.459 118.524 119.914 0.114 0.000 2.283 87 V HA -0.249 3.871 4.120 -0.000 0.000 0.243 87 V C 2.441 178.627 176.094 0.152 0.000 1.039 87 V CA 1.691 64.063 62.300 0.120 0.000 1.016 87 V CB -1.610 30.286 31.823 0.121 0.000 0.650 87 V HN -0.022 nan 8.190 nan 0.000 0.449 88 Y N 1.687 122.026 120.300 0.064 0.000 2.081 88 Y HA -0.301 4.249 4.550 -0.000 0.000 0.280 88 Y C 2.440 178.373 175.900 0.057 0.000 1.163 88 Y CA 2.214 60.352 58.100 0.063 0.000 1.135 88 Y CB -0.443 38.044 38.460 0.046 0.000 0.970 88 Y HN 0.310 nan 8.280 nan 0.000 0.498 89 D N -0.839 119.706 120.400 0.241 0.000 2.221 89 D HA -0.176 4.464 4.640 -0.000 0.000 0.204 89 D C 2.379 178.711 176.300 0.053 0.000 0.982 89 D CA 1.609 55.693 54.000 0.140 0.000 0.857 89 D CB -0.448 40.425 40.800 0.122 0.000 0.934 89 D HN 0.498 nan 8.370 nan 0.000 0.475 90 S N -0.619 115.115 115.700 0.058 0.000 2.470 90 S HA 0.010 4.480 4.470 -0.000 0.000 0.225 90 S C 1.015 175.654 174.600 0.063 0.000 1.006 90 S CA -0.141 58.092 58.200 0.055 0.000 0.934 90 S CB -0.070 63.168 63.200 0.064 0.000 0.778 90 S HN 0.079 nan 8.310 nan 0.000 0.517 91 L N 3.003 124.235 121.223 0.016 0.000 2.399 91 L HA 0.391 4.731 4.340 -0.000 0.000 0.266 91 L C 0.493 177.308 176.870 -0.092 0.000 1.114 91 L CA -0.964 53.877 54.840 0.001 0.000 0.804 91 L CB 0.544 42.569 42.059 -0.058 0.000 1.146 91 L HN 0.368 nan 8.230 nan 0.000 0.451 92 D N 1.215 121.560 120.400 -0.091 0.000 2.433 92 D HA 0.114 4.754 4.640 -0.000 0.000 0.255 92 D C 0.770 176.958 176.300 -0.186 0.000 1.226 92 D CA -0.222 53.703 54.000 -0.124 0.000 1.015 92 D CB 1.153 41.875 40.800 -0.129 0.000 1.091 92 D HN 0.537 nan 8.370 nan 0.000 0.527 93 A N 0.123 122.856 122.820 -0.146 0.000 1.972 93 A HA -0.068 4.252 4.320 -0.000 0.000 0.219 93 A C 2.303 179.788 177.584 -0.164 0.000 1.169 93 A CA 1.210 53.179 52.037 -0.114 0.000 0.635 93 A CB -0.739 18.249 19.000 -0.019 0.000 0.810 93 A HN 0.384 nan 8.150 nan 0.000 0.446 94 V N -0.236 119.499 119.914 -0.298 0.000 2.239 94 V HA -0.207 3.913 4.120 -0.000 0.000 0.242 94 V C 2.556 178.319 176.094 -0.553 0.000 1.038 94 V CA 2.106 64.054 62.300 -0.587 0.000 1.002 94 V CB -0.686 30.623 31.823 -0.857 0.000 0.641 94 V HN 0.539 nan 8.190 nan 0.000 0.449 95 R N -0.478 119.737 120.500 -0.474 0.000 2.170 95 R HA -0.154 4.186 4.340 -0.000 0.000 0.242 95 R C 2.445 178.554 176.300 -0.319 0.000 1.145 95 R CA 1.277 57.118 56.100 -0.432 0.000 0.984 95 R CB -0.325 29.800 30.300 -0.292 0.000 0.869 95 R HN 0.453 nan 8.270 nan 0.000 0.455 96 R N -0.276 120.054 120.500 -0.283 0.000 2.081 96 R HA -0.125 4.215 4.340 -0.000 0.000 0.235 96 R C 2.372 178.587 176.300 -0.141 0.000 1.131 96 R CA 1.542 57.479 56.100 -0.271 0.000 0.960 96 R CB -0.405 29.660 30.300 -0.392 0.000 0.856 96 R HN 0.290 nan 8.270 nan 0.000 0.436 97 c N 0.035 118.542 118.600 -0.154 0.000 2.432 97 c HA -0.101 4.469 4.570 -0.000 0.000 0.277 97 c C 2.927 176.926 174.090 -0.152 0.000 1.249 97 c CA 0.785 57.062 56.329 -0.086 0.000 1.725 97 c CB -1.020 41.552 42.510 0.103 0.000 2.028 97 c HN 0.602 nan 8.230 nan 0.000 0.477 98 A N 0.130 122.746 122.820 -0.340 0.000 1.903 98 A HA -0.240 4.080 4.320 -0.000 0.000 0.219 98 A C 2.044 179.471 177.584 -0.261 0.000 1.191 98 A CA 2.127 53.859 52.037 -0.508 0.000 0.638 98 A CB -0.786 17.460 19.000 -1.257 0.000 0.823 98 A HN 0.515 nan 8.150 nan 0.000 0.451 99 L N -0.301 120.863 121.223 -0.099 0.000 2.046 99 L HA -0.114 4.226 4.340 -0.000 0.000 0.208 99 L C 2.256 179.190 176.870 0.106 0.000 1.077 99 L CA 1.847 56.786 54.840 0.165 0.000 0.747 99 L CB -0.422 41.796 42.059 0.264 0.000 0.896 99 L HN 0.451 nan 8.230 nan 0.000 0.432 100 I N -0.550 120.076 120.570 0.094 0.000 2.394 100 I HA -0.266 3.904 4.170 -0.000 0.000 0.251 100 I C 2.371 178.559 176.117 0.117 0.000 1.136 100 I CA 1.032 62.401 61.300 0.115 0.000 1.425 100 I CB -0.621 37.435 38.000 0.094 0.000 1.079 100 I HN 0.418 nan 8.210 nan 0.000 0.425 101 N N 1.471 120.185 118.700 0.024 0.000 2.043 101 N HA -0.195 4.545 4.740 -0.000 0.000 0.193 101 N C 1.970 177.540 175.510 0.101 0.000 1.037 101 N CA 1.849 54.906 53.050 0.011 0.000 0.851 101 N CB -0.082 38.392 38.487 -0.023 0.000 1.027 101 N HN 0.280 nan 8.380 nan 0.000 0.422 102 M N -0.028 119.593 119.600 0.035 0.000 2.213 102 M HA -0.092 4.388 4.480 -0.000 0.000 0.263 102 M C 2.269 178.553 176.300 -0.026 0.000 1.062 102 M CA 0.834 56.082 55.300 -0.086 0.000 1.105 102 M CB -0.163 32.229 32.600 -0.347 0.000 1.385 102 M HN -0.083 nan 8.290 nan 0.000 0.417 103 V N -0.277 119.668 119.914 0.052 0.000 2.515 103 V HA -0.224 3.896 4.120 -0.000 0.000 0.250 103 V C 2.096 178.257 176.094 0.112 0.000 1.058 103 V CA 1.561 63.895 62.300 0.055 0.000 1.064 103 V CB -0.580 31.273 31.823 0.052 0.000 0.675 103 V HN 0.360 nan 8.190 nan 0.000 0.461 104 F N 0.493 120.448 119.950 0.008 0.000 2.206 104 F HA -0.148 4.379 4.527 -0.000 0.000 0.298 104 F C 2.454 178.286 175.800 0.052 0.000 1.090 104 F CA 2.168 60.194 58.000 0.042 0.000 1.323 104 F CB -0.141 38.902 39.000 0.072 0.000 1.028 104 F HN 0.169 nan 8.300 nan 0.000 0.492 105 Q N 0.100 120.087 119.800 0.312 0.000 2.033 105 Q HA -0.145 4.195 4.340 -0.000 0.000 0.196 105 Q C 1.810 177.888 176.000 0.131 0.000 0.970 105 Q CA 1.958 57.903 55.803 0.237 0.000 0.828 105 Q CB -0.080 28.805 28.738 0.245 0.000 0.895 105 Q HN 0.530 nan 8.270 nan 0.000 0.440 106 M N -1.828 117.805 119.600 0.055 0.000 2.346 106 M HA 0.426 4.906 4.480 -0.000 0.000 0.280 106 M C 0.468 176.783 176.300 0.025 0.000 1.075 106 M CA 0.335 55.659 55.300 0.041 0.000 0.989 106 M CB 1.151 33.764 32.600 0.020 0.000 1.447 106 M HN 0.153 nan 8.290 nan 0.000 0.511 107 G N 2.747 111.553 108.800 0.010 0.000 2.819 107 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.682 107 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.682 107 G C 0.267 175.168 174.900 0.002 0.000 1.481 107 G CA 0.140 45.236 45.100 -0.006 0.000 0.904 107 G HN 0.746 nan 8.290 nan 0.000 0.563 108 E N -0.435 119.762 120.200 -0.004 0.000 2.023 108 E HA -0.223 4.127 4.350 -0.000 0.000 0.196 108 E C 2.272 178.887 176.600 0.024 0.000 1.003 108 E CA 2.269 58.672 56.400 0.005 0.000 0.809 108 E CB -0.885 28.810 29.700 -0.008 0.000 0.755 108 E HN 0.659 nan 8.360 nan 0.000 0.449 109 T N 0.755 115.320 114.554 0.020 0.000 2.685 109 T HA -0.180 4.170 4.350 -0.000 0.000 0.268 109 T C 1.975 176.707 174.700 0.054 0.000 1.034 109 T CA 1.600 63.717 62.100 0.028 0.000 1.149 109 T CB -0.954 67.925 68.868 0.017 0.000 0.860 109 T HN 0.518 nan 8.240 nan 0.000 0.449 110 G N 1.342 110.180 108.800 0.063 0.000 2.459 110 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.217 110 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.217 110 G C 1.714 176.741 174.900 0.212 0.000 1.183 110 G CA 1.087 46.255 45.100 0.113 0.000 0.776 110 G HN 0.470 nan 8.290 nan 0.000 0.552 111 V N 1.837 121.818 119.914 0.111 0.000 2.295 111 V HA -0.141 3.979 4.120 -0.000 0.000 0.246 111 V C 3.366 179.587 176.094 0.212 0.000 1.049 111 V CA 1.968 64.325 62.300 0.095 0.000 1.024 111 V CB -1.196 30.598 31.823 -0.048 0.000 0.648 111 V HN 0.489 nan 8.190 nan 0.000 0.447 112 A N 0.980 123.873 122.820 0.122 0.000 1.958 112 A HA -0.222 4.098 4.320 -0.000 0.000 0.221 112 A C 2.386 180.038 177.584 0.114 0.000 1.178 112 A CA 2.177 54.272 52.037 0.097 0.000 0.642 112 A CB -1.353 17.679 19.000 0.053 0.000 0.816 112 A HN 0.599 nan 8.150 nan 0.000 0.453 113 G N -1.678 107.195 108.800 0.121 0.000 2.501 113 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.220 113 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.220 113 G C 0.578 175.451 174.900 -0.045 0.000 1.114 113 G CA 0.496 45.600 45.100 0.007 0.000 0.757 113 G HN 0.434 nan 8.290 nan 0.000 0.559 114 F N 2.432 122.368 119.950 -0.022 0.000 2.833 114 F HA 0.207 4.734 4.527 -0.000 0.000 0.327 114 F C 2.067 177.854 175.800 -0.022 0.000 1.184 114 F CA -0.203 57.786 58.000 -0.018 0.000 1.328 114 F CB -0.789 38.189 39.000 -0.037 0.000 1.440 114 F HN -0.056 nan 8.300 nan 0.000 0.569 115 T N -1.302 113.302 114.554 0.083 0.000 2.624 115 T HA -0.334 4.016 4.350 -0.000 0.000 0.266 115 T C 2.013 176.737 174.700 0.040 0.000 1.050 115 T CA 2.019 64.147 62.100 0.047 0.000 1.163 115 T CB -0.180 68.695 68.868 0.013 0.000 0.861 115 T HN 0.306 nan 8.240 nan 0.000 0.443 116 N N 0.991 119.712 118.700 0.035 0.000 2.058 116 N HA -0.048 4.692 4.740 -0.000 0.000 0.191 116 N C 2.327 177.852 175.510 0.025 0.000 1.037 116 N CA 1.546 54.610 53.050 0.022 0.000 0.848 116 N CB -0.733 37.764 38.487 0.016 0.000 1.021 116 N HN 0.429 nan 8.380 nan 0.000 0.422 117 S N 1.592 117.329 115.700 0.061 0.000 2.359 117 S HA -0.113 4.357 4.470 -0.000 0.000 0.223 117 S C 2.194 176.779 174.600 -0.024 0.000 1.039 117 S CA 0.996 59.213 58.200 0.030 0.000 1.042 117 S CB -0.652 62.606 63.200 0.097 0.000 0.915 117 S HN 0.268 nan 8.310 nan 0.000 0.439 118 L N 1.113 122.342 121.223 0.010 0.000 2.042 118 L HA -0.154 4.186 4.340 -0.000 0.000 0.210 118 L C 2.841 179.704 176.870 -0.013 0.000 1.076 118 L CA 1.573 56.409 54.840 -0.007 0.000 0.749 118 L CB -0.588 41.490 42.059 0.031 0.000 0.893 118 L HN 0.273 nan 8.230 nan 0.000 0.432 119 R N 0.358 120.852 120.500 -0.009 0.000 2.083 119 R HA -0.200 4.140 4.340 -0.000 0.000 0.237 119 R C 2.341 178.610 176.300 -0.052 0.000 1.137 119 R CA 1.836 57.922 56.100 -0.023 0.000 0.951 119 R CB -0.202 30.087 30.300 -0.018 0.000 0.851 119 R HN 0.269 nan 8.270 nan 0.000 0.434 120 M N 0.276 119.840 119.600 -0.060 0.000 2.229 120 M HA -0.143 4.337 4.480 -0.000 0.000 0.264 120 M C 2.162 178.378 176.300 -0.141 0.000 1.063 120 M CA 1.302 56.542 55.300 -0.100 0.000 1.114 120 M CB -0.015 32.537 32.600 -0.079 0.000 1.387 120 M HN 0.223 nan 8.290 nan 0.000 0.420 121 L N -0.503 120.669 121.223 -0.085 0.000 2.056 121 L HA -0.254 4.086 4.340 -0.000 0.000 0.207 121 L C 2.577 179.415 176.870 -0.053 0.000 1.078 121 L CA 1.464 56.291 54.840 -0.020 0.000 0.749 121 L CB -0.616 41.436 42.059 -0.012 0.000 0.901 121 L HN 0.413 nan 8.230 nan 0.000 0.433 122 Q N 0.161 119.935 119.800 -0.044 0.000 2.135 122 Q HA -0.261 4.079 4.340 -0.000 0.000 0.204 122 Q C 1.717 177.654 176.000 -0.105 0.000 0.981 122 Q CA 1.706 57.488 55.803 -0.035 0.000 0.856 122 Q CB 0.112 28.845 28.738 -0.010 0.000 0.902 122 Q HN 0.604 nan 8.270 nan 0.000 0.425 123 Q N -0.395 119.299 119.800 -0.176 0.000 2.320 123 Q HA 0.080 4.420 4.340 -0.000 0.000 0.201 123 Q C -0.409 175.348 176.000 -0.405 0.000 0.910 123 Q CA 0.217 55.889 55.803 -0.218 0.000 0.946 123 Q CB 0.455 29.095 28.738 -0.163 0.000 1.062 123 Q HN 0.214 nan 8.270 nan 0.000 0.503 124 K N 0.192 120.174 120.400 -0.696 0.000 3.281 124 K HA -0.199 4.120 4.320 -0.000 0.000 0.295 124 K C -0.348 175.359 176.600 -1.489 0.000 1.233 124 K CA 0.611 55.958 56.287 -1.567 0.000 0.866 124 K CB -1.515 30.373 32.500 -1.019 0.000 1.265 124 K HN 0.243 nan 8.250 nan 0.000 0.482 125 R N 0.827 120.858 120.500 -0.781 0.000 4.164 125 R HA 0.058 4.398 4.340 -0.000 0.000 0.195 125 R C 0.795 176.945 176.300 -0.250 0.000 1.712 125 R CA -0.132 55.708 56.100 -0.434 0.000 1.457 125 R CB -0.418 29.742 30.300 -0.233 0.000 1.387 125 R HN 0.289 nan 8.270 nan 0.000 0.785 126 W N 0.470 121.763 121.300 -0.011 0.000 2.301 126 W HA -0.256 4.404 4.660 -0.000 0.000 0.325 126 W C 1.413 177.929 176.519 -0.004 0.000 1.250 126 W CA 0.537 57.881 57.345 -0.002 0.000 1.261 126 W CB -0.277 29.197 29.460 0.024 0.000 1.157 126 W HN 0.314 nan 8.180 nan 0.000 0.473 127 D N 0.292 120.815 120.400 0.205 0.000 2.116 127 D HA -0.191 4.449 4.640 -0.000 0.000 0.193 127 D C 1.820 178.157 176.300 0.063 0.000 0.998 127 D CA 1.914 55.983 54.000 0.115 0.000 0.836 127 D CB -0.576 40.271 40.800 0.079 0.000 0.951 127 D HN 0.312 nan 8.370 nan 0.000 0.449 128 E N 0.383 120.601 120.200 0.030 0.000 2.051 128 E HA -0.149 4.201 4.350 -0.000 0.000 0.192 128 E C 2.161 178.768 176.600 0.011 0.000 0.991 128 E CA 1.039 57.442 56.400 0.005 0.000 0.799 128 E CB -0.165 29.522 29.700 -0.022 0.000 0.748 128 E HN 0.232 nan 8.360 nan 0.000 0.449 129 A N 1.667 124.497 122.820 0.017 0.000 1.903 129 A HA -0.275 4.045 4.320 -0.000 0.000 0.219 129 A C 2.429 180.024 177.584 0.019 0.000 1.191 129 A CA 2.185 54.227 52.037 0.007 0.000 0.638 129 A CB -0.921 18.090 19.000 0.018 0.000 0.823 129 A HN 0.325 nan 8.150 nan 0.000 0.451 130 A N -0.774 122.077 122.820 0.051 0.000 1.902 130 A HA 0.027 4.347 4.320 -0.000 0.000 0.217 130 A C 2.248 179.827 177.584 -0.008 0.000 1.181 130 A CA 1.802 53.866 52.037 0.045 0.000 0.623 130 A CB -0.991 18.050 19.000 0.069 0.000 0.818 130 A HN 0.447 nan 8.150 nan 0.000 0.443 131 V N 1.011 120.920 119.914 -0.008 0.000 2.233 131 V HA -0.330 3.790 4.120 -0.000 0.000 0.247 131 V C 2.473 178.547 176.094 -0.033 0.000 1.050 131 V CA 2.278 64.559 62.300 -0.033 0.000 1.010 131 V CB -1.031 30.783 31.823 -0.016 0.000 0.637 131 V HN 0.689 nan 8.190 nan 0.000 0.444 132 N N -0.047 118.654 118.700 0.003 0.000 2.094 132 N HA -0.169 4.571 4.740 -0.000 0.000 0.191 132 N C 1.850 177.415 175.510 0.092 0.000 1.023 132 N CA 1.652 54.723 53.050 0.035 0.000 0.857 132 N CB -0.146 38.364 38.487 0.039 0.000 1.013 132 N HN 0.412 nan 8.380 nan 0.000 0.426 133 L N 0.638 121.928 121.223 0.111 0.000 2.191 133 L HA -0.091 4.249 4.340 -0.000 0.000 0.212 133 L C 2.294 179.278 176.870 0.189 0.000 1.103 133 L CA 0.819 55.815 54.840 0.258 0.000 0.769 133 L CB -0.273 41.944 42.059 0.263 0.000 0.908 133 L HN 0.141 nan 8.230 nan 0.000 0.438 134 A N -0.176 122.573 122.820 -0.117 0.000 2.209 134 A HA -0.078 4.242 4.320 -0.000 0.000 0.212 134 A C 1.127 178.566 177.584 -0.242 0.000 1.158 134 A CA 0.606 52.299 52.037 -0.573 0.000 0.742 134 A CB -0.284 18.106 19.000 -1.016 0.000 0.790 134 A HN 0.346 nan 8.150 nan 0.000 0.472 135 K N 1.506 121.905 120.400 -0.001 0.000 3.000 135 K HA 0.274 4.594 4.320 -0.000 0.000 0.239 135 K C -0.506 176.177 176.600 0.139 0.000 1.269 135 K CA 0.182 56.511 56.287 0.070 0.000 1.220 135 K CB -0.105 32.418 32.500 0.038 0.000 1.645 135 K HN 0.381 nan 8.250 nan 0.000 0.423 136 S N -0.740 115.101 115.700 0.235 0.000 2.588 136 S HA 0.386 4.856 4.470 -0.000 0.000 0.275 136 S C 0.855 175.624 174.600 0.280 0.000 1.130 136 S CA -1.137 57.222 58.200 0.264 0.000 0.855 136 S CB 1.940 65.434 63.200 0.490 0.000 1.116 136 S HN 0.195 nan 8.310 nan 0.000 0.472 137 R N -0.008 120.624 120.500 0.220 0.000 2.105 137 R HA -0.110 4.230 4.340 -0.000 0.000 0.239 137 R C 1.733 178.205 176.300 0.286 0.000 1.135 137 R CA 1.602 57.821 56.100 0.199 0.000 0.967 137 R CB -1.015 29.373 30.300 0.148 0.000 0.861 137 R HN 0.835 nan 8.270 nan 0.000 0.442 138 W N 1.624 123.062 121.300 0.229 0.000 2.298 138 W HA -0.336 4.324 4.660 0.000 0.000 0.328 138 W C 2.222 178.882 176.519 0.235 0.000 1.259 138 W CA 1.612 59.119 57.345 0.270 0.000 1.251 138 W CB -1.297 28.420 29.460 0.428 0.000 1.161 138 W HN 0.151 nan 8.180 nan 0.000 0.466 139 Y N 1.700 121.928 120.300 -0.121 0.000 2.193 139 Y HA -0.299 4.251 4.550 -0.000 0.000 0.285 139 Y C 1.998 177.791 175.900 -0.178 0.000 1.166 139 Y CA 2.756 60.656 58.100 -0.334 0.000 1.181 139 Y CB -1.038 37.338 38.460 -0.140 0.000 0.976 139 Y HN 0.089 nan 8.280 nan 0.000 0.520 140 N N -0.854 117.819 118.700 -0.044 0.000 2.467 140 N HA -0.068 4.672 4.740 -0.000 0.000 0.184 140 N C 1.246 176.702 175.510 -0.090 0.000 1.106 140 N CA 0.644 53.634 53.050 -0.100 0.000 0.892 140 N CB 0.123 38.624 38.487 0.022 0.000 0.969 140 N HN 0.393 nan 8.380 nan 0.000 0.454 141 Q N -0.995 118.770 119.800 -0.058 0.000 2.391 141 Q HA 0.151 4.491 4.340 -0.000 0.000 0.243 141 Q C 0.128 176.103 176.000 -0.041 0.000 0.874 141 Q CA 0.780 56.574 55.803 -0.014 0.000 0.950 141 Q CB 0.796 29.578 28.738 0.073 0.000 1.103 141 Q HN 0.348 nan 8.270 nan 0.000 0.544 142 T N -1.766 112.721 114.554 -0.112 0.000 3.542 142 T HA 0.286 4.636 4.350 -0.000 0.000 0.276 142 T C -2.441 172.074 174.700 -0.308 0.000 1.412 142 T CA -1.374 60.648 62.100 -0.129 0.000 1.664 142 T CB 1.243 70.125 68.868 0.023 0.000 0.863 142 T HN -0.164 nan 8.240 nan 0.000 0.661 143 P HA -0.057 nan 4.420 nan 0.000 0.216 143 P C 1.390 178.485 177.300 -0.343 0.000 1.153 143 P CA 1.030 63.794 63.100 -0.560 0.000 0.848 143 P CB 0.177 31.514 31.700 -0.605 0.000 0.787 144 N N -0.343 118.234 118.700 -0.206 0.000 2.188 144 N HA -0.121 4.619 4.740 -0.000 0.000 0.184 144 N C 2.017 177.471 175.510 -0.094 0.000 1.018 144 N CA 0.801 53.774 53.050 -0.129 0.000 0.858 144 N CB -0.413 38.017 38.487 -0.095 0.000 0.989 144 N HN 0.173 nan 8.380 nan 0.000 0.426 145 R N 1.107 121.564 120.500 -0.072 0.000 2.061 145 R HA -0.014 4.326 4.340 -0.000 0.000 0.230 145 R C 2.215 178.530 176.300 0.025 0.000 1.140 145 R CA 1.422 57.539 56.100 0.028 0.000 0.940 145 R CB -0.290 30.076 30.300 0.109 0.000 0.839 145 R HN 0.121 nan 8.270 nan 0.000 0.429 146 A N 1.245 123.940 122.820 -0.209 0.000 1.927 146 A HA -0.258 4.062 4.320 -0.000 0.000 0.220 146 A C 2.024 179.542 177.584 -0.110 0.000 1.185 146 A CA 2.068 53.780 52.037 -0.541 0.000 0.639 146 A CB -0.443 17.896 19.000 -1.101 0.000 0.820 146 A HN 0.393 nan 8.150 nan 0.000 0.451 147 K N -0.661 119.729 120.400 -0.016 0.000 2.057 147 K HA -0.124 4.196 4.320 -0.000 0.000 0.207 147 K C 2.298 178.926 176.600 0.048 0.000 1.049 147 K CA 1.593 57.921 56.287 0.068 0.000 0.931 147 K CB -0.199 32.327 32.500 0.044 0.000 0.714 147 K HN 0.458 nan 8.250 nan 0.000 0.440 148 R N 0.380 120.887 120.500 0.012 0.000 2.081 148 R HA -0.094 4.246 4.340 -0.000 0.000 0.235 148 R C 2.297 178.722 176.300 0.207 0.000 1.131 148 R CA 1.401 57.497 56.100 -0.007 0.000 0.960 148 R CB -0.563 29.571 30.300 -0.277 0.000 0.856 148 R HN 0.015 nan 8.270 nan 0.000 0.436 149 V N 1.518 121.603 119.914 0.286 0.000 2.343 149 V HA -0.229 3.891 4.120 -0.000 0.000 0.247 149 V C 2.304 178.594 176.094 0.327 0.000 1.051 149 V CA 1.687 64.171 62.300 0.308 0.000 1.036 149 V CB -0.430 31.678 31.823 0.474 0.000 0.654 149 V HN 0.274 nan 8.190 nan 0.000 0.451 150 I N 0.080 120.874 120.570 0.373 0.000 2.202 150 I HA -0.222 3.948 4.170 -0.000 0.000 0.242 150 I C 2.596 178.857 176.117 0.239 0.000 1.091 150 I CA 1.859 63.383 61.300 0.374 0.000 1.368 150 I CB -0.776 37.351 38.000 0.213 0.000 1.058 150 I HN 0.319 nan 8.210 nan 0.000 0.410 151 T N 0.187 114.825 114.554 0.140 0.000 2.665 151 T HA -0.200 4.150 4.350 -0.000 0.000 0.268 151 T C 1.876 176.595 174.700 0.032 0.000 1.035 151 T CA 2.169 64.313 62.100 0.074 0.000 1.151 151 T CB -0.493 68.400 68.868 0.040 0.000 0.862 151 T HN 0.368 nan 8.240 nan 0.000 0.438 152 T N 1.479 116.046 114.554 0.022 0.000 2.788 152 T HA -0.036 4.314 4.350 -0.000 0.000 0.268 152 T C 1.552 176.110 174.700 -0.237 0.000 1.044 152 T CA 0.951 62.972 62.100 -0.132 0.000 1.139 152 T CB -0.457 68.310 68.868 -0.168 0.000 0.867 152 T HN 0.254 nan 8.240 nan 0.000 0.454 153 F N 1.228 121.100 119.950 -0.130 0.000 2.186 153 F HA 0.092 4.619 4.527 -0.000 0.000 0.299 153 F C 2.567 178.203 175.800 -0.273 0.000 1.090 153 F CA 0.542 58.424 58.000 -0.197 0.000 1.307 153 F CB -0.282 38.709 39.000 -0.014 0.000 1.019 153 F HN -0.053 nan 8.300 nan 0.000 0.489 154 R N 0.043 120.594 120.500 0.085 0.000 2.061 154 R HA -0.135 4.205 4.340 -0.000 0.000 0.230 154 R C 2.357 178.589 176.300 -0.114 0.000 1.140 154 R CA 2.223 58.351 56.100 0.048 0.000 0.940 154 R CB -0.892 29.454 30.300 0.077 0.000 0.839 154 R HN 0.400 nan 8.270 nan 0.000 0.429 155 T N -3.608 110.865 114.554 -0.135 0.000 3.009 155 T HA 0.085 4.435 4.350 -0.000 0.000 0.258 155 T C 1.254 175.776 174.700 -0.297 0.000 1.063 155 T CA 0.937 62.935 62.100 -0.169 0.000 1.139 155 T CB 0.087 68.895 68.868 -0.100 0.000 0.890 155 T HN 0.439 nan 8.240 nan 0.000 0.471 156 G N 1.720 110.285 108.800 -0.391 0.000 2.246 156 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.273 156 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.273 156 G C 0.170 174.801 174.900 -0.449 0.000 1.055 156 G CA 0.800 45.603 45.100 -0.495 0.000 0.851 156 G HN 1.417 nan 8.290 nan 0.000 0.500 157 T N -4.316 109.990 114.554 -0.412 0.000 2.843 157 T HA 0.556 4.906 4.350 -0.000 0.000 0.302 157 T C 0.203 174.730 174.700 -0.288 0.000 1.232 157 T CA -0.540 61.340 62.100 -0.367 0.000 1.009 157 T CB 1.021 69.797 68.868 -0.152 0.000 1.254 157 T HN 0.445 nan 8.240 nan 0.000 0.504 158 W N 0.925 122.226 121.300 0.002 0.000 3.433 158 W HA 0.260 4.920 4.660 -0.000 0.000 0.376 158 W C 0.967 177.544 176.519 0.096 0.000 1.160 158 W CA -0.669 56.718 57.345 0.068 0.000 1.832 158 W CB 0.062 29.548 29.460 0.043 0.000 1.011 158 W HN 0.727 nan 8.180 nan 0.000 0.766 159 D N 0.900 121.424 120.400 0.208 0.000 2.149 159 D HA -0.195 4.445 4.640 -0.000 0.000 0.198 159 D C 2.241 178.591 176.300 0.084 0.000 0.990 159 D CA 1.652 55.724 54.000 0.121 0.000 0.839 159 D CB -0.401 40.429 40.800 0.050 0.000 0.948 159 D HN 0.232 nan 8.370 nan 0.000 0.460 160 A N -0.144 122.719 122.820 0.071 0.000 2.019 160 A HA -0.174 4.146 4.320 -0.000 0.000 0.219 160 A C 1.544 178.933 177.584 -0.324 0.000 1.164 160 A CA 0.976 52.935 52.037 -0.130 0.000 0.644 160 A CB -0.728 18.153 19.000 -0.198 0.000 0.805 160 A HN 0.277 nan 8.150 nan 0.000 0.449 161 Y N -0.003 120.358 120.300 0.102 0.000 2.466 161 Y HA 0.049 4.599 4.550 0.000 0.000 0.272 161 Y C 2.076 177.992 175.900 0.027 0.000 1.169 161 Y CA 0.627 58.766 58.100 0.065 0.000 1.285 161 Y CB 0.028 38.539 38.460 0.085 0.000 1.078 161 Y HN 0.462 nan 8.280 nan 0.000 0.523 162 K N 0.799 121.266 120.400 0.112 0.000 2.113 162 K HA -0.270 4.050 4.320 -0.000 0.000 0.208 162 K C 0.823 177.439 176.600 0.028 0.000 1.047 162 K CA 2.447 58.776 56.287 0.070 0.000 0.928 162 K CB -0.308 32.229 32.500 0.062 0.000 0.716 162 K HN 0.373 nan 8.250 nan 0.000 0.446 163 N N -0.067 118.634 118.700 0.001 0.000 2.402 163 N HA 0.012 4.752 4.740 -0.000 0.000 0.174 163 N C 0.785 176.290 175.510 -0.008 0.000 1.027 163 N CA 0.182 53.227 53.050 -0.010 0.000 0.891 163 N CB 0.157 38.630 38.487 -0.025 0.000 1.016 163 N HN 0.194 nan 8.380 nan 0.000 0.439 164 c N 0.000 118.598 118.600 -0.003 0.000 2.653 164 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 164 c CA 0.000 56.337 56.329 0.013 0.000 1.963 164 c CB 0.000 42.540 42.510 0.050 0.000 2.134 164 c HN 0.000 nan 8.230 nan 0.000 0.568