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 2aa1_1_D DATA FIRST_RESID 1 DATA SEQUENCE VEWTDFERAT IKDIFSKLEY DVVGPATLAR CLVVYPWTQR YFGKFGNLYN DATA SEQUENCE AAAIAQNAMV SKHGTTILNG LDRAVKNMDD ITNTYAELSV LHSEKLHVDP DATA SEQUENCE DNFKLLADCL TIVVAARFGS AFTGEVQAAF QKFMAVVVSS LGKQYR 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 175.784 176.094 -0.516 0.000 1.182 1 V CA 0.000 62.026 62.300 -0.457 0.000 1.235 1 V CB 0.000 31.380 31.823 -0.738 0.000 1.184 2 E N 3.229 123.174 120.200 -0.425 0.000 2.063 2 E HA 0.452 4.821 4.350 0.031 0.000 0.265 2 E C -1.143 175.328 176.600 -0.216 0.000 0.919 2 E CA -0.210 56.043 56.400 -0.245 0.000 0.756 2 E CB 0.655 30.288 29.700 -0.111 0.000 1.120 2 E HN 0.491 nan 8.360 nan 0.000 0.414 3 W N 3.531 124.858 121.300 0.045 0.000 2.238 3 W HA 0.229 4.907 4.660 0.030 0.000 0.321 3 W C 0.843 177.395 176.519 0.055 0.000 1.293 3 W CA -0.640 56.739 57.345 0.056 0.000 1.204 3 W CB 0.899 30.392 29.460 0.055 0.000 1.167 3 W HN 0.406 nan 8.180 nan 0.000 0.553 4 T N -1.495 113.260 114.554 0.336 0.000 2.902 4 T HA 0.148 4.517 4.350 0.031 0.000 0.280 4 T C 0.707 175.537 174.700 0.217 0.000 0.992 4 T CA -0.697 61.541 62.100 0.229 0.000 1.015 4 T CB 1.418 70.416 68.868 0.217 0.000 1.044 4 T HN 0.374 nan 8.240 nan 0.000 0.520 5 D N -0.198 120.300 120.400 0.164 0.000 2.178 5 D HA -0.050 4.608 4.640 0.031 0.000 0.201 5 D C 1.376 177.746 176.300 0.117 0.000 0.980 5 D CA 0.846 54.915 54.000 0.116 0.000 0.842 5 D CB -0.379 40.477 40.800 0.093 0.000 0.948 5 D HN 0.599 nan 8.370 nan 0.000 0.472 6 F N 1.857 121.832 119.950 0.042 0.000 2.102 6 F HA -0.150 4.395 4.527 0.030 0.000 0.298 6 F C 2.083 177.902 175.800 0.030 0.000 1.105 6 F CA 1.468 59.484 58.000 0.026 0.000 1.239 6 F CB -0.063 38.953 39.000 0.027 0.000 0.991 6 F HN -0.098 nan 8.300 nan 0.000 0.474 7 E N -0.041 120.214 120.200 0.092 0.000 2.077 7 E HA -0.211 4.158 4.350 0.031 0.000 0.193 7 E C 2.316 178.820 176.600 -0.159 0.000 0.989 7 E CA 1.338 57.748 56.400 0.017 0.000 0.800 7 E CB -0.194 29.711 29.700 0.341 0.000 0.746 7 E HN 0.434 nan 8.360 nan 0.000 0.452 8 R N 0.518 120.949 120.500 -0.115 0.000 2.073 8 R HA -0.118 4.240 4.340 0.031 0.000 0.234 8 R C 2.423 178.591 176.300 -0.220 0.000 1.134 8 R CA 1.249 57.223 56.100 -0.210 0.000 0.952 8 R CB -0.374 29.857 30.300 -0.116 0.000 0.850 8 R HN 0.120 nan 8.270 nan 0.000 0.433 9 A N 0.467 123.171 122.820 -0.194 0.000 1.877 9 A HA -0.155 4.184 4.320 0.031 0.000 0.216 9 A C 2.215 179.638 177.584 -0.269 0.000 1.186 9 A CA 1.982 53.901 52.037 -0.197 0.000 0.620 9 A CB -0.906 17.998 19.000 -0.161 0.000 0.822 9 A HN 0.293 nan 8.150 nan 0.000 0.443 10 T N 0.608 114.908 114.554 -0.422 0.000 2.720 10 T HA -0.130 4.238 4.350 0.031 0.000 0.268 10 T C 1.789 176.342 174.700 -0.246 0.000 1.037 10 T CA 1.526 63.367 62.100 -0.431 0.000 1.144 10 T CB -0.312 68.158 68.868 -0.663 0.000 0.864 10 T HN 0.304 nan 8.240 nan 0.000 0.444 11 I N 1.306 121.734 120.570 -0.237 0.000 2.179 11 I HA -0.087 4.102 4.170 0.031 0.000 0.242 11 I C 2.428 178.517 176.117 -0.046 0.000 1.088 11 I CA 1.378 62.569 61.300 -0.183 0.000 1.357 11 I CB -1.119 36.538 38.000 -0.571 0.000 1.051 11 I HN 0.169 nan 8.210 nan 0.000 0.409 12 K N 1.439 121.759 120.400 -0.133 0.000 2.026 12 K HA -0.226 4.113 4.320 0.031 0.000 0.208 12 K C 1.883 178.475 176.600 -0.013 0.000 1.048 12 K CA 1.768 58.018 56.287 -0.062 0.000 0.929 12 K CB -0.511 31.930 32.500 -0.099 0.000 0.713 12 K HN 0.199 nan 8.250 nan 0.000 0.439 13 D N 0.231 120.581 120.400 -0.083 0.000 2.087 13 D HA -0.170 4.488 4.640 0.031 0.000 0.192 13 D C 1.947 178.182 176.300 -0.109 0.000 0.993 13 D CA 1.729 55.666 54.000 -0.104 0.000 0.828 13 D CB -0.230 40.464 40.800 -0.177 0.000 0.968 13 D HN 0.314 nan 8.370 nan 0.000 0.448 14 I N -0.491 119.969 120.570 -0.183 0.000 2.091 14 I HA -0.317 3.871 4.170 0.031 0.000 0.239 14 I C 2.375 178.456 176.117 -0.060 0.000 1.061 14 I CA 1.135 62.274 61.300 -0.268 0.000 1.317 14 I CB -0.412 37.406 38.000 -0.304 0.000 1.031 14 I HN -0.004 nan 8.210 nan 0.000 0.401 15 F N 0.669 120.672 119.950 0.088 0.000 2.171 15 F HA -0.209 4.336 4.527 0.031 0.000 0.300 15 F C 2.750 178.670 175.800 0.200 0.000 1.090 15 F CA 1.469 59.589 58.000 0.201 0.000 1.293 15 F CB -0.629 38.467 39.000 0.160 0.000 1.013 15 F HN -0.023 nan 8.300 nan 0.000 0.486 16 S N -0.601 115.235 115.700 0.226 0.000 2.447 16 S HA -0.118 4.371 4.470 0.031 0.000 0.233 16 S C 1.711 176.372 174.600 0.102 0.000 1.006 16 S CA 0.901 59.170 58.200 0.115 0.000 0.957 16 S CB -0.202 63.031 63.200 0.055 0.000 0.773 16 S HN 0.375 nan 8.310 nan 0.000 0.507 17 K N 0.372 120.864 120.400 0.152 0.000 2.379 17 K HA 0.234 4.573 4.320 0.031 0.000 0.194 17 K C -0.105 176.604 176.600 0.181 0.000 1.031 17 K CA 0.067 56.465 56.287 0.184 0.000 1.037 17 K CB 0.150 32.830 32.500 0.299 0.000 0.824 17 K HN 0.284 nan 8.250 nan 0.000 0.516 18 L N 1.806 123.161 121.223 0.220 0.000 2.349 18 L HA 0.150 4.508 4.340 0.031 0.000 0.275 18 L C 0.211 177.227 176.870 0.242 0.000 1.115 18 L CA -0.271 54.686 54.840 0.195 0.000 0.820 18 L CB 0.841 43.029 42.059 0.214 0.000 1.135 18 L HN 0.069 nan 8.230 nan 0.000 0.445 19 E N 2.118 122.404 120.200 0.143 0.000 1.963 19 E HA 0.054 4.422 4.350 0.031 0.000 0.274 19 E C 0.069 176.817 176.600 0.246 0.000 1.061 19 E CA -0.435 56.041 56.400 0.127 0.000 0.847 19 E CB 0.389 30.111 29.700 0.036 0.000 1.083 19 E HN 0.401 nan 8.360 nan 0.000 0.402 20 Y N 2.192 122.510 120.300 0.030 0.000 2.139 20 Y HA -0.273 4.297 4.550 0.033 0.000 0.282 20 Y C 1.754 177.669 175.900 0.025 0.000 1.179 20 Y CA 1.737 59.863 58.100 0.044 0.000 1.161 20 Y CB -0.566 37.937 38.460 0.071 0.000 0.970 20 Y HN 0.645 nan 8.280 nan 0.000 0.511 21 D N -1.312 119.196 120.400 0.180 0.000 2.363 21 D HA -0.018 4.641 4.640 0.031 0.000 0.226 21 D C 1.394 177.727 176.300 0.054 0.000 1.020 21 D CA 0.542 54.600 54.000 0.098 0.000 0.892 21 D CB -0.493 40.350 40.800 0.073 0.000 0.900 21 D HN 0.233 nan 8.370 nan 0.000 0.531 22 V N -0.562 119.380 119.914 0.047 0.000 2.948 22 V HA -0.019 4.120 4.120 0.031 0.000 0.234 22 V C 2.347 178.432 176.094 -0.015 0.000 1.205 22 V CA 0.216 62.519 62.300 0.005 0.000 1.234 22 V CB 0.310 32.126 31.823 -0.011 0.000 1.020 22 V HN 0.081 nan 8.190 nan 0.000 0.491 23 V N 1.369 121.277 119.914 -0.010 0.000 2.427 23 V HA -0.110 4.028 4.120 0.031 0.000 0.248 23 V C 2.612 178.678 176.094 -0.048 0.000 1.051 23 V CA 2.342 64.612 62.300 -0.050 0.000 1.048 23 V CB -1.281 30.504 31.823 -0.063 0.000 0.666 23 V HN 0.590 nan 8.190 nan 0.000 0.456 24 G N 0.651 109.433 108.800 -0.030 0.000 2.480 24 G HA2 -0.192 3.787 3.960 0.031 0.000 0.216 24 G HA3 -0.192 3.787 3.960 0.031 0.000 0.216 24 G C -0.213 174.669 174.900 -0.031 0.000 1.200 24 G CA 1.179 46.255 45.100 -0.039 0.000 0.782 24 G HN 0.483 nan 8.290 nan 0.000 0.554 25 P HA -0.073 nan 4.420 nan 0.000 0.215 25 P C 2.278 179.556 177.300 -0.038 0.000 1.157 25 P CA 2.167 65.257 63.100 -0.017 0.000 0.868 25 P CB -0.187 31.511 31.700 -0.004 0.000 0.788 26 A N -1.077 121.716 122.820 -0.044 0.000 1.908 26 A HA -0.216 4.123 4.320 0.031 0.000 0.218 26 A C 2.257 179.805 177.584 -0.060 0.000 1.181 26 A CA 2.576 54.578 52.037 -0.058 0.000 0.627 26 A CB -1.912 17.046 19.000 -0.069 0.000 0.818 26 A HN 0.159 nan 8.150 nan 0.000 0.445 27 T N -0.068 114.455 114.554 -0.051 0.000 2.674 27 T HA -0.139 4.230 4.350 0.031 0.000 0.265 27 T C 1.857 176.539 174.700 -0.032 0.000 1.039 27 T CA 1.590 63.669 62.100 -0.035 0.000 1.150 27 T CB -0.392 68.465 68.868 -0.018 0.000 0.864 27 T HN 0.305 nan 8.240 nan 0.000 0.427 28 L N 1.327 122.524 121.223 -0.044 0.000 2.046 28 L HA 0.114 4.473 4.340 0.031 0.000 0.208 28 L C 2.595 179.408 176.870 -0.096 0.000 1.077 28 L CA 1.817 56.618 54.840 -0.064 0.000 0.747 28 L CB -1.069 40.936 42.059 -0.090 0.000 0.896 28 L HN 0.229 nan 8.230 nan 0.000 0.432 29 A N -0.411 122.355 122.820 -0.090 0.000 1.902 29 A HA -0.263 4.075 4.320 0.031 0.000 0.217 29 A C 2.541 180.064 177.584 -0.102 0.000 1.181 29 A CA 1.858 53.836 52.037 -0.099 0.000 0.623 29 A CB -0.658 18.294 19.000 -0.080 0.000 0.818 29 A HN 0.508 nan 8.150 nan 0.000 0.443 30 R N -0.854 119.592 120.500 -0.090 0.000 2.081 30 R HA -0.173 4.186 4.340 0.031 0.000 0.235 30 R C 2.324 178.551 176.300 -0.121 0.000 1.131 30 R CA 1.788 57.826 56.100 -0.104 0.000 0.960 30 R CB -0.816 29.433 30.300 -0.085 0.000 0.856 30 R HN 0.585 nan 8.270 nan 0.000 0.436 31 C N 0.533 119.794 119.300 -0.066 0.000 2.429 31 C HA -0.011 4.468 4.460 0.031 0.000 0.277 31 C C 2.479 177.414 174.990 -0.092 0.000 1.262 31 C CA 0.666 59.676 59.018 -0.013 0.000 1.733 31 C CB -1.022 26.756 27.740 0.063 0.000 2.010 31 C HN 0.583 nan 8.230 nan 0.000 0.483 32 L N 0.153 121.309 121.223 -0.113 0.000 2.201 32 L HA -0.070 4.289 4.340 0.031 0.000 0.212 32 L C 2.452 179.227 176.870 -0.158 0.000 1.105 32 L CA 0.960 55.722 54.840 -0.129 0.000 0.775 32 L CB -0.468 41.509 42.059 -0.136 0.000 0.913 32 L HN 0.268 nan 8.230 nan 0.000 0.440 33 V N -1.332 118.478 119.914 -0.174 0.000 2.426 33 V HA -0.119 4.020 4.120 0.031 0.000 0.242 33 V C 2.249 178.187 176.094 -0.259 0.000 1.036 33 V CA 0.935 63.125 62.300 -0.182 0.000 1.044 33 V CB 0.321 32.051 31.823 -0.156 0.000 0.688 33 V HN 0.128 nan 8.190 nan 0.000 0.462 34 V N -1.257 118.434 119.914 -0.372 0.000 2.548 34 V HA -0.104 4.034 4.120 0.031 0.000 0.249 34 V C 0.719 176.288 176.094 -0.874 0.000 1.055 34 V CA 1.343 63.272 62.300 -0.618 0.000 1.065 34 V CB -0.572 30.773 31.823 -0.797 0.000 0.681 34 V HN 0.624 nan 8.190 nan 0.000 0.462 35 Y N -1.243 118.759 120.300 -0.498 0.000 2.584 35 Y HA 0.398 4.959 4.550 0.020 0.000 0.358 35 Y C -1.888 173.374 175.900 -1.063 0.000 1.028 35 Y CA -3.169 54.241 58.100 -1.150 0.000 1.148 35 Y CB 0.333 38.170 38.460 -1.039 0.000 1.126 35 Y HN 0.169 nan 8.280 nan 0.000 0.658 36 P HA -0.230 nan 4.420 nan 0.000 0.217 36 P C 1.244 178.504 177.300 -0.067 0.000 1.148 36 P CA 2.143 65.127 63.100 -0.193 0.000 0.834 36 P CB -0.065 31.615 31.700 -0.034 0.000 0.783 37 W N -0.337 121.015 121.300 0.086 0.000 2.468 37 W HA -0.116 4.554 4.660 0.017 0.000 0.262 37 W C 1.562 178.105 176.519 0.039 0.000 1.241 37 W CA 1.438 58.806 57.345 0.039 0.000 1.232 37 W CB -2.591 26.888 29.460 0.033 0.000 1.124 37 W HN -0.041 nan 8.180 nan 0.000 0.597 38 T N -1.616 112.915 114.554 -0.038 0.000 3.051 38 T HA -0.156 4.213 4.350 0.031 0.000 0.269 38 T C 1.471 176.337 174.700 0.276 0.000 1.127 38 T CA 1.386 63.597 62.100 0.184 0.000 1.107 38 T CB -0.510 68.433 68.868 0.126 0.000 0.898 38 T HN 0.480 nan 8.240 nan 0.000 0.517 39 Q N 0.445 120.330 119.800 0.143 0.000 2.436 39 Q HA 0.054 4.413 4.340 0.031 0.000 0.209 39 Q C 2.388 178.425 176.000 0.061 0.000 0.965 39 Q CA 0.430 56.350 55.803 0.194 0.000 0.910 39 Q CB -0.250 28.543 28.738 0.092 0.000 0.980 39 Q HN 0.595 nan 8.270 nan 0.000 0.491 40 R N 0.545 120.936 120.500 -0.181 0.000 2.133 40 R HA -0.207 4.151 4.340 0.031 0.000 0.247 40 R C 0.751 176.707 176.300 -0.572 0.000 1.151 40 R CA 1.606 57.434 56.100 -0.453 0.000 0.971 40 R CB -0.077 29.776 30.300 -0.744 0.000 0.866 40 R HN 0.350 nan 8.270 nan 0.000 0.447 41 Y N -1.608 118.543 120.300 -0.248 0.000 2.461 41 Y HA 0.170 4.738 4.550 0.029 0.000 0.277 41 Y C 0.035 175.365 175.900 -0.951 0.000 1.182 41 Y CA -0.377 57.372 58.100 -0.584 0.000 1.276 41 Y CB 0.402 38.409 38.460 -0.755 0.000 1.087 41 Y HN -0.040 nan 8.280 nan 0.000 0.519 42 F N -1.127 118.747 119.950 -0.127 0.000 2.881 42 F HA 0.426 4.971 4.527 0.029 0.000 0.343 42 F C 1.607 177.430 175.800 0.038 0.000 1.233 42 F CA -0.883 56.958 58.000 -0.265 0.000 1.262 42 F CB 0.271 38.962 39.000 -0.514 0.000 0.980 42 F HN 0.010 nan 8.300 nan 0.000 0.506 43 G N 0.206 109.094 108.800 0.147 0.000 2.471 43 G HA2 -0.172 3.807 3.960 0.031 0.000 0.219 43 G HA3 -0.172 3.807 3.960 0.031 0.000 0.219 43 G C 1.474 176.499 174.900 0.209 0.000 1.125 43 G CA 0.396 45.586 45.100 0.149 0.000 0.775 43 G HN 0.278 nan 8.290 nan 0.000 0.548 44 K N -0.318 120.269 120.400 0.313 0.000 2.437 44 K HA 0.252 4.591 4.320 0.031 0.000 0.205 44 K C 0.456 177.241 176.600 0.308 0.000 1.026 44 K CA -0.408 56.036 56.287 0.262 0.000 1.153 44 K CB 0.210 32.821 32.500 0.184 0.000 0.863 44 K HN 0.232 nan 8.250 nan 0.000 0.502 45 F N 0.735 120.764 119.950 0.131 0.000 2.727 45 F HA 0.189 4.736 4.527 0.033 0.000 0.302 45 F C 1.441 177.293 175.800 0.086 0.000 1.097 45 F CA 0.083 58.160 58.000 0.128 0.000 1.330 45 F CB 0.403 39.516 39.000 0.188 0.000 1.084 45 F HN 0.191 nan 8.300 nan 0.000 0.578 46 G N 0.458 109.393 108.800 0.225 0.000 2.451 46 G HA2 -0.246 3.732 3.960 0.031 0.000 0.208 46 G HA3 -0.246 3.732 3.960 0.031 0.000 0.208 46 G C -0.531 174.457 174.900 0.147 0.000 1.248 46 G CA -0.716 44.471 45.100 0.145 0.000 0.989 46 G HN 0.198 nan 8.290 nan 0.000 0.559 47 N N 0.890 119.665 118.700 0.126 0.000 2.440 47 N HA 0.367 5.126 4.740 0.031 0.000 0.265 47 N C 0.793 176.377 175.510 0.123 0.000 1.239 47 N CA 0.344 53.482 53.050 0.146 0.000 0.909 47 N CB 0.047 38.628 38.487 0.157 0.000 1.066 47 N HN 0.612 nan 8.380 nan 0.000 0.474 48 L N 4.049 125.352 121.223 0.134 0.000 3.439 48 L HA 0.105 4.463 4.340 0.031 0.000 0.313 48 L C 0.611 177.527 176.870 0.075 0.000 1.292 48 L CA -0.373 54.508 54.840 0.069 0.000 1.020 48 L CB -0.195 41.907 42.059 0.072 0.000 1.424 48 L HN 0.564 nan 8.230 nan 0.000 0.612 49 Y N 0.795 121.105 120.300 0.017 0.000 2.497 49 Y HA 0.057 4.626 4.550 0.031 0.000 0.292 49 Y C 0.607 176.508 175.900 0.002 0.000 1.137 49 Y CA 0.485 58.592 58.100 0.012 0.000 1.285 49 Y CB -0.285 38.183 38.460 0.014 0.000 0.991 49 Y HN 0.509 nan 8.280 nan 0.000 0.556 50 N N -1.880 116.534 118.700 -0.476 0.000 2.927 50 N HA 0.480 5.238 4.740 0.031 0.000 0.248 50 N C 0.364 175.703 175.510 -0.286 0.000 1.443 50 N CA -0.412 52.379 53.050 -0.432 0.000 0.870 50 N CB 0.730 38.793 38.487 -0.707 0.000 1.444 50 N HN 0.011 nan 8.380 nan 0.000 0.519 51 A N 0.384 123.081 122.820 -0.205 0.000 1.892 51 A HA -0.040 4.298 4.320 0.031 0.000 0.218 51 A C 2.182 179.678 177.584 -0.147 0.000 1.188 51 A CA 2.559 54.505 52.037 -0.152 0.000 0.631 51 A CB -1.701 17.225 19.000 -0.123 0.000 0.822 51 A HN 0.927 nan 8.150 nan 0.000 0.447 52 A N -0.380 122.341 122.820 -0.165 0.000 1.902 52 A HA 0.160 4.498 4.320 0.031 0.000 0.217 52 A C 2.514 180.023 177.584 -0.125 0.000 1.181 52 A CA 2.175 54.135 52.037 -0.129 0.000 0.623 52 A CB -1.015 17.914 19.000 -0.119 0.000 0.818 52 A HN 1.114 nan 8.150 nan 0.000 0.443 53 A N -0.038 122.669 122.820 -0.188 0.000 1.902 53 A HA -0.071 4.268 4.320 0.031 0.000 0.217 53 A C 2.109 179.649 177.584 -0.072 0.000 1.181 53 A CA 1.508 53.469 52.037 -0.127 0.000 0.623 53 A CB -0.599 18.286 19.000 -0.192 0.000 0.818 53 A HN 0.501 nan 8.150 nan 0.000 0.443 54 I N -0.250 120.264 120.570 -0.094 0.000 2.286 54 I HA -0.260 3.929 4.170 0.031 0.000 0.248 54 I C 2.899 178.983 176.117 -0.055 0.000 1.115 54 I CA 1.010 62.270 61.300 -0.067 0.000 1.392 54 I CB -0.315 37.630 38.000 -0.090 0.000 1.065 54 I HN 0.353 nan 8.210 nan 0.000 0.418 55 A N 0.078 122.859 122.820 -0.065 0.000 1.969 55 A HA -0.205 4.134 4.320 0.031 0.000 0.218 55 A C 2.151 179.715 177.584 -0.033 0.000 1.169 55 A CA 1.359 53.364 52.037 -0.053 0.000 0.635 55 A CB -0.413 18.551 19.000 -0.060 0.000 0.810 55 A HN 0.509 nan 8.150 nan 0.000 0.445 56 Q N -0.404 119.379 119.800 -0.029 0.000 2.360 56 Q HA 0.061 4.419 4.340 0.031 0.000 0.202 56 Q C 0.146 176.149 176.000 0.004 0.000 0.915 56 Q CA -0.369 55.427 55.803 -0.012 0.000 0.943 56 Q CB 0.097 28.829 28.738 -0.010 0.000 1.064 56 Q HN 0.514 nan 8.270 nan 0.000 0.511 57 N N 0.834 119.539 118.700 0.009 0.000 2.399 57 N HA 0.076 4.835 4.740 0.031 0.000 0.259 57 N C 0.352 175.887 175.510 0.041 0.000 1.160 57 N CA 0.062 53.132 53.050 0.034 0.000 0.946 57 N CB 1.233 39.751 38.487 0.052 0.000 1.156 57 N HN 0.164 nan 8.380 nan 0.000 0.489 58 A N 5.129 127.969 122.820 0.034 0.000 1.972 58 A HA -0.144 4.195 4.320 0.031 0.000 0.219 58 A C 2.180 179.792 177.584 0.046 0.000 1.169 58 A CA 1.147 53.202 52.037 0.031 0.000 0.635 58 A CB -0.173 18.836 19.000 0.015 0.000 0.810 58 A HN 0.790 nan 8.150 nan 0.000 0.446 59 M N -0.982 118.646 119.600 0.046 0.000 2.200 59 M HA -0.096 4.402 4.480 0.031 0.000 0.265 59 M C 2.074 178.543 176.300 0.281 0.000 1.066 59 M CA 1.081 56.400 55.300 0.032 0.000 1.127 59 M CB -0.332 32.153 32.600 -0.192 0.000 1.379 59 M HN 0.262 nan 8.290 nan 0.000 0.420 60 V N -0.303 119.772 119.914 0.269 0.000 2.295 60 V HA -0.237 3.902 4.120 0.031 0.000 0.246 60 V C 2.344 178.513 176.094 0.124 0.000 1.049 60 V CA 2.038 64.444 62.300 0.176 0.000 1.024 60 V CB -0.691 31.142 31.823 0.017 0.000 0.648 60 V HN 0.420 nan 8.190 nan 0.000 0.447 61 S N -0.496 115.254 115.700 0.084 0.000 2.359 61 S HA -0.295 4.194 4.470 0.031 0.000 0.224 61 S C 2.018 176.672 174.600 0.090 0.000 1.035 61 S CA 2.067 60.302 58.200 0.059 0.000 1.018 61 S CB -0.361 62.862 63.200 0.039 0.000 0.876 61 S HN 0.596 nan 8.310 nan 0.000 0.448 62 K N 0.261 120.733 120.400 0.121 0.000 2.063 62 K HA -0.222 4.117 4.320 0.031 0.000 0.208 62 K C 2.160 178.883 176.600 0.205 0.000 1.048 62 K CA 1.630 57.999 56.287 0.137 0.000 0.928 62 K CB -0.200 32.369 32.500 0.115 0.000 0.713 62 K HN 0.362 nan 8.250 nan 0.000 0.442 63 H N -0.522 118.666 119.070 0.198 0.000 2.462 63 H HA 0.059 4.634 4.556 0.030 0.000 0.292 63 H C 1.739 177.157 175.328 0.149 0.000 1.049 63 H CA 1.648 57.841 56.048 0.243 0.000 1.334 63 H CB -0.310 29.701 29.762 0.416 0.000 1.404 63 H HN 0.360 nan 8.280 nan 0.000 0.544 64 G N -1.117 107.683 108.800 -0.001 0.000 2.422 64 G HA2 -0.240 3.739 3.960 0.031 0.000 0.218 64 G HA3 -0.240 3.739 3.960 0.031 0.000 0.218 64 G C 1.727 176.591 174.900 -0.058 0.000 1.146 64 G CA 1.209 46.266 45.100 -0.071 0.000 0.769 64 G HN 0.449 nan 8.290 nan 0.000 0.547 65 T N 0.987 115.545 114.554 0.008 0.000 2.746 65 T HA -0.104 4.265 4.350 0.031 0.000 0.267 65 T C 2.628 177.358 174.700 0.050 0.000 1.039 65 T CA 1.709 63.841 62.100 0.052 0.000 1.142 65 T CB -0.487 68.437 68.868 0.095 0.000 0.866 65 T HN 0.276 nan 8.240 nan 0.000 0.444 66 T N 2.255 116.826 114.554 0.028 0.000 2.684 66 T HA 0.001 4.369 4.350 0.031 0.000 0.267 66 T C 1.976 176.672 174.700 -0.007 0.000 1.036 66 T CA 0.973 63.099 62.100 0.044 0.000 1.148 66 T CB -0.428 68.501 68.868 0.101 0.000 0.863 66 T HN 0.325 nan 8.240 nan 0.000 0.436 67 I N 0.495 120.985 120.570 -0.133 0.000 2.179 67 I HA -0.133 4.055 4.170 0.031 0.000 0.242 67 I C 2.419 178.511 176.117 -0.041 0.000 1.088 67 I CA 1.149 62.394 61.300 -0.092 0.000 1.357 67 I CB -0.343 37.571 38.000 -0.143 0.000 1.051 67 I HN 0.199 nan 8.210 nan 0.000 0.409 68 L N 0.471 121.648 121.223 -0.076 0.000 2.046 68 L HA -0.255 4.103 4.340 0.031 0.000 0.208 68 L C 2.090 178.881 176.870 -0.131 0.000 1.077 68 L CA 1.905 56.638 54.840 -0.179 0.000 0.747 68 L CB -0.506 41.315 42.059 -0.396 0.000 0.896 68 L HN 0.326 nan 8.230 nan 0.000 0.432 69 N N -0.463 118.278 118.700 0.068 0.000 2.223 69 N HA -0.135 4.623 4.740 0.031 0.000 0.185 69 N C 1.671 177.280 175.510 0.165 0.000 1.016 69 N CA 1.081 54.285 53.050 0.255 0.000 0.863 69 N CB -0.205 38.427 38.487 0.242 0.000 0.983 69 N HN 0.341 nan 8.380 nan 0.000 0.429 70 G N 0.004 108.873 108.800 0.114 0.000 2.535 70 G HA2 -0.139 3.840 3.960 0.031 0.000 0.218 70 G HA3 -0.139 3.840 3.960 0.031 0.000 0.218 70 G C 1.184 176.192 174.900 0.180 0.000 1.122 70 G CA 0.354 45.539 45.100 0.141 0.000 0.769 70 G HN 0.239 nan 8.290 nan 0.000 0.549 71 L N -0.090 121.199 121.223 0.111 0.000 2.446 71 L HA 0.115 4.473 4.340 0.031 0.000 0.219 71 L C 1.954 178.824 176.870 0.000 0.000 1.116 71 L CA 0.039 54.928 54.840 0.081 0.000 0.844 71 L CB -0.023 42.037 42.059 0.001 0.000 0.970 71 L HN -0.006 nan 8.230 nan 0.000 0.457 72 D N 1.053 121.479 120.400 0.042 0.000 2.149 72 D HA -0.197 4.462 4.640 0.031 0.000 0.198 72 D C 2.212 178.492 176.300 -0.033 0.000 0.990 72 D CA 1.176 55.185 54.000 0.017 0.000 0.839 72 D CB -0.027 40.838 40.800 0.108 0.000 0.948 72 D HN 0.410 nan 8.370 nan 0.000 0.460 73 R N 0.801 121.276 120.500 -0.041 0.000 2.120 73 R HA 0.033 4.392 4.340 0.031 0.000 0.234 73 R C 2.070 178.293 176.300 -0.128 0.000 1.123 73 R CA 1.451 57.482 56.100 -0.116 0.000 0.975 73 R CB -0.389 29.786 30.300 -0.208 0.000 0.866 73 R HN 0.073 nan 8.270 nan 0.000 0.446 74 A N 1.476 124.264 122.820 -0.052 0.000 1.897 74 A HA 0.025 4.363 4.320 0.031 0.000 0.215 74 A C 2.397 180.038 177.584 0.095 0.000 1.181 74 A CA 1.108 53.185 52.037 0.067 0.000 0.620 74 A CB -0.347 18.796 19.000 0.237 0.000 0.821 74 A HN 0.148 nan 8.150 nan 0.000 0.443 75 V N 0.433 120.335 119.914 -0.019 0.000 2.343 75 V HA -0.270 3.868 4.120 0.031 0.000 0.247 75 V C 2.507 178.503 176.094 -0.164 0.000 1.051 75 V CA 2.345 64.504 62.300 -0.236 0.000 1.036 75 V CB -0.653 30.944 31.823 -0.378 0.000 0.654 75 V HN 0.625 nan 8.190 nan 0.000 0.451 76 K N 0.029 120.365 120.400 -0.107 0.000 2.097 76 K HA -0.157 4.182 4.320 0.031 0.000 0.206 76 K C 0.852 177.406 176.600 -0.076 0.000 1.049 76 K CA 1.375 57.611 56.287 -0.085 0.000 0.933 76 K CB 0.061 32.522 32.500 -0.066 0.000 0.717 76 K HN 0.443 nan 8.250 nan 0.000 0.442 77 N N 0.196 118.855 118.700 -0.068 0.000 2.707 77 N HA 0.128 4.887 4.740 0.031 0.000 0.249 77 N C -0.131 175.368 175.510 -0.018 0.000 1.299 77 N CA -0.077 52.946 53.050 -0.044 0.000 0.769 77 N CB 0.604 39.071 38.487 -0.035 0.000 1.236 77 N HN 0.016 nan 8.380 nan 0.000 0.524 78 M N -0.326 119.238 119.600 -0.060 0.000 2.549 78 M HA -0.010 4.489 4.480 0.031 0.000 0.260 78 M C 0.152 176.591 176.300 0.232 0.000 1.076 78 M CA 0.991 56.257 55.300 -0.056 0.000 1.090 78 M CB 0.218 32.477 32.600 -0.568 0.000 1.418 78 M HN 0.198 nan 8.290 nan 0.000 0.486 79 D N -0.302 120.209 120.400 0.186 0.000 2.339 79 D HA 0.009 4.668 4.640 0.031 0.000 0.217 79 D C 0.076 176.460 176.300 0.140 0.000 1.050 79 D CA 0.736 54.876 54.000 0.234 0.000 0.856 79 D CB 0.222 41.125 40.800 0.172 0.000 0.922 79 D HN 0.263 nan 8.370 nan 0.000 0.518 80 D N -0.364 120.095 120.400 0.098 0.000 2.760 80 D HA 0.185 4.844 4.640 0.031 0.000 0.314 80 D C 1.583 177.900 176.300 0.028 0.000 1.464 80 D CA -0.122 53.907 54.000 0.049 0.000 0.797 80 D CB 0.188 40.995 40.800 0.013 0.000 1.149 80 D HN -0.060 nan 8.370 nan 0.000 0.455 81 I N -0.400 120.216 120.570 0.077 0.000 2.286 81 I HA -0.229 3.960 4.170 0.031 0.000 0.248 81 I C 2.010 178.193 176.117 0.110 0.000 1.115 81 I CA 1.069 62.421 61.300 0.086 0.000 1.392 81 I CB -0.224 37.865 38.000 0.148 0.000 1.065 81 I HN 0.104 nan 8.210 nan 0.000 0.418 82 T N 0.891 115.496 114.554 0.085 0.000 2.622 82 T HA -0.151 4.217 4.350 0.031 0.000 0.266 82 T C 1.737 176.470 174.700 0.055 0.000 1.047 82 T CA 1.668 63.813 62.100 0.074 0.000 1.159 82 T CB -0.309 68.588 68.868 0.048 0.000 0.863 82 T HN 0.301 nan 8.240 nan 0.000 0.422 83 N N 0.757 119.470 118.700 0.022 0.000 2.166 83 N HA -0.056 4.703 4.740 0.031 0.000 0.186 83 N C 2.065 177.553 175.510 -0.037 0.000 1.019 83 N CA 1.200 54.250 53.050 -0.000 0.000 0.856 83 N CB -0.874 37.610 38.487 -0.006 0.000 0.993 83 N HN 0.342 nan 8.380 nan 0.000 0.426 84 T N 0.009 114.507 114.554 -0.095 0.000 2.803 84 T HA -0.122 4.247 4.350 0.031 0.000 0.269 84 T C 0.999 175.511 174.700 -0.313 0.000 1.052 84 T CA 1.121 63.079 62.100 -0.237 0.000 1.136 84 T CB -0.234 68.416 68.868 -0.362 0.000 0.864 84 T HN 0.307 nan 8.240 nan 0.000 0.467 85 Y N 0.237 120.512 120.300 -0.041 0.000 2.485 85 Y HA 0.572 5.142 4.550 0.033 0.000 0.260 85 Y C 2.032 177.913 175.900 -0.032 0.000 1.173 85 Y CA -0.868 57.199 58.100 -0.054 0.000 1.252 85 Y CB -0.527 37.869 38.460 -0.106 0.000 1.123 85 Y HN 0.155 nan 8.280 nan 0.000 0.524 86 A N 0.348 123.223 122.820 0.091 0.000 1.883 86 A HA -0.269 4.070 4.320 0.031 0.000 0.217 86 A C 2.197 179.816 177.584 0.058 0.000 1.186 86 A CA 2.140 54.215 52.037 0.065 0.000 0.624 86 A CB -0.490 18.531 19.000 0.034 0.000 0.822 86 A HN 0.507 nan 8.150 nan 0.000 0.444 87 E N -0.864 119.363 120.200 0.046 0.000 2.077 87 E HA -0.193 4.176 4.350 0.031 0.000 0.193 87 E C 1.861 178.504 176.600 0.072 0.000 0.989 87 E CA 1.216 57.639 56.400 0.039 0.000 0.800 87 E CB -0.174 29.539 29.700 0.022 0.000 0.746 87 E HN 0.384 nan 8.360 nan 0.000 0.452 88 L N 0.652 121.952 121.223 0.127 0.000 2.131 88 L HA -0.123 4.235 4.340 0.031 0.000 0.210 88 L C 2.456 179.473 176.870 0.245 0.000 1.092 88 L CA 1.640 56.606 54.840 0.211 0.000 0.759 88 L CB -0.661 41.569 42.059 0.286 0.000 0.903 88 L HN 0.087 nan 8.230 nan 0.000 0.435 89 S N -1.528 114.257 115.700 0.143 0.000 2.355 89 S HA -0.132 4.356 4.470 0.031 0.000 0.222 89 S C 2.007 176.620 174.600 0.023 0.000 1.031 89 S CA 1.433 59.708 58.200 0.126 0.000 0.993 89 S CB -0.224 63.045 63.200 0.115 0.000 0.859 89 S HN 0.241 nan 8.310 nan 0.000 0.453 90 V N 2.116 122.023 119.914 -0.012 0.000 2.407 90 V HA -0.121 4.017 4.120 0.031 0.000 0.248 90 V C 2.411 178.442 176.094 -0.105 0.000 1.055 90 V CA 1.761 64.008 62.300 -0.088 0.000 1.049 90 V CB -0.799 30.997 31.823 -0.046 0.000 0.662 90 V HN 0.478 nan 8.190 nan 0.000 0.455 91 L N -0.086 121.117 121.223 -0.035 0.000 1.994 91 L HA -0.195 4.164 4.340 0.031 0.000 0.208 91 L C 2.438 179.225 176.870 -0.139 0.000 1.071 91 L CA 2.211 57.002 54.840 -0.081 0.000 0.745 91 L CB -0.792 41.237 42.059 -0.050 0.000 0.892 91 L HN 0.358 nan 8.230 nan 0.000 0.431 92 H N -1.632 117.407 119.070 -0.051 0.000 2.387 92 H HA -0.128 4.447 4.556 0.031 0.000 0.299 92 H C 2.491 177.741 175.328 -0.129 0.000 1.099 92 H CA 1.624 57.678 56.048 0.009 0.000 1.315 92 H CB -0.196 29.754 29.762 0.313 0.000 1.380 92 H HN 0.442 nan 8.280 nan 0.000 0.513 93 S N 0.089 115.612 115.700 -0.295 0.000 2.329 93 S HA -0.110 4.379 4.470 0.031 0.000 0.215 93 S C 1.781 176.176 174.600 -0.342 0.000 1.031 93 S CA 1.214 59.028 58.200 -0.642 0.000 0.985 93 S CB 0.030 62.498 63.200 -1.220 0.000 0.917 93 S HN 0.511 nan 8.310 nan 0.000 0.441 94 E N -0.249 119.761 120.200 -0.317 0.000 2.447 94 E HA 0.065 4.434 4.350 0.031 0.000 0.195 94 E C 1.679 178.021 176.600 -0.430 0.000 1.028 94 E CA 0.359 56.604 56.400 -0.258 0.000 0.876 94 E CB 0.235 29.864 29.700 -0.119 0.000 0.885 94 E HN 0.324 nan 8.360 nan 0.000 0.500 95 K N 0.726 120.854 120.400 -0.454 0.000 2.273 95 K HA 0.118 4.457 4.320 0.031 0.000 0.206 95 K C 1.550 177.866 176.600 -0.474 0.000 1.072 95 K CA 0.508 56.572 56.287 -0.372 0.000 0.953 95 K CB 0.119 32.496 32.500 -0.206 0.000 1.043 95 K HN -0.021 nan 8.250 nan 0.000 0.477 96 L N 0.290 121.267 121.223 -0.409 0.000 2.375 96 L HA 0.132 4.491 4.340 0.031 0.000 0.215 96 L C -0.132 176.651 176.870 -0.144 0.000 1.108 96 L CA 0.078 54.761 54.840 -0.261 0.000 0.830 96 L CB -0.428 41.468 42.059 -0.272 0.000 0.959 96 L HN 0.374 nan 8.230 nan 0.000 0.457 97 H N -0.579 118.489 119.070 -0.004 0.000 2.692 97 H HA -0.104 4.470 4.556 0.030 0.000 0.316 97 H C -0.315 175.065 175.328 0.087 0.000 1.176 97 H CA 0.113 56.200 56.048 0.065 0.000 1.142 97 H CB -2.046 27.767 29.762 0.085 0.000 1.475 97 H HN 0.064 nan 8.280 nan 0.000 0.423 98 V N 1.302 121.218 119.914 0.003 0.000 2.465 98 V HA 0.038 4.177 4.120 0.031 0.000 0.279 98 V C 1.054 177.070 176.094 -0.131 0.000 1.045 98 V CA -0.531 61.537 62.300 -0.386 0.000 0.938 98 V CB 1.893 33.423 31.823 -0.487 0.000 0.986 98 V HN 0.305 nan 8.190 nan 0.000 0.467 99 D N 8.161 128.509 120.400 -0.088 0.000 2.382 99 D HA 0.083 4.742 4.640 0.031 0.000 0.259 99 D C -1.048 174.953 176.300 -0.498 0.000 1.224 99 D CA -1.788 52.134 54.000 -0.131 0.000 0.894 99 D CB 1.610 42.433 40.800 0.038 0.000 1.127 99 D HN 0.283 nan 8.370 nan 0.000 0.487 100 P HA -0.156 nan 4.420 nan 0.000 0.223 100 P C 0.814 177.768 177.300 -0.576 0.000 1.144 100 P CA 0.730 63.239 63.100 -0.985 0.000 0.783 100 P CB 0.373 31.573 31.700 -0.833 0.000 0.771 101 D N 0.302 120.494 120.400 -0.345 0.000 2.219 101 D HA -0.141 4.517 4.640 0.031 0.000 0.205 101 D C 1.642 177.856 176.300 -0.143 0.000 0.970 101 D CA 1.065 54.958 54.000 -0.178 0.000 0.851 101 D CB -0.619 40.112 40.800 -0.115 0.000 0.943 101 D HN 0.173 nan 8.370 nan 0.000 0.488 102 N N -1.128 117.450 118.700 -0.203 0.000 2.364 102 N HA -0.119 4.639 4.740 0.031 0.000 0.183 102 N C 0.955 176.433 175.510 -0.054 0.000 1.022 102 N CA 0.405 53.399 53.050 -0.094 0.000 0.883 102 N CB -0.055 38.402 38.487 -0.049 0.000 0.965 102 N HN 0.160 nan 8.380 nan 0.000 0.438 103 F N 1.570 121.478 119.950 -0.071 0.000 2.146 103 F HA -0.060 4.486 4.527 0.032 0.000 0.298 103 F C 2.338 178.084 175.800 -0.090 0.000 1.096 103 F CA 0.826 58.761 58.000 -0.107 0.000 1.275 103 F CB -0.625 38.271 39.000 -0.173 0.000 1.008 103 F HN -0.054 nan 8.300 nan 0.000 0.480 104 K N 0.621 121.075 120.400 0.089 0.000 2.057 104 K HA -0.137 4.201 4.320 0.031 0.000 0.207 104 K C 2.084 178.684 176.600 0.001 0.000 1.049 104 K CA 1.081 57.384 56.287 0.026 0.000 0.931 104 K CB -0.295 32.200 32.500 -0.009 0.000 0.714 104 K HN 0.261 nan 8.250 nan 0.000 0.440 105 L N 1.082 122.263 121.223 -0.070 0.000 2.046 105 L HA -0.195 4.164 4.340 0.031 0.000 0.208 105 L C 2.538 179.432 176.870 0.040 0.000 1.077 105 L CA 0.534 55.261 54.840 -0.188 0.000 0.747 105 L CB -0.515 41.243 42.059 -0.503 0.000 0.896 105 L HN 0.294 nan 8.230 nan 0.000 0.432 106 L N 0.478 121.747 121.223 0.077 0.000 2.046 106 L HA -0.180 4.179 4.340 0.031 0.000 0.208 106 L C 2.712 179.652 176.870 0.117 0.000 1.077 106 L CA 2.214 57.125 54.840 0.118 0.000 0.747 106 L CB -0.961 41.179 42.059 0.135 0.000 0.896 106 L HN 0.239 nan 8.230 nan 0.000 0.432 107 A N -0.282 122.598 122.820 0.099 0.000 1.908 107 A HA -0.241 4.098 4.320 0.031 0.000 0.218 107 A C 1.905 179.590 177.584 0.167 0.000 1.181 107 A CA 1.862 53.963 52.037 0.107 0.000 0.627 107 A CB -0.624 18.404 19.000 0.046 0.000 0.818 107 A HN 0.491 nan 8.150 nan 0.000 0.445 108 D N -0.516 119.975 120.400 0.153 0.000 2.117 108 D HA -0.120 4.539 4.640 0.031 0.000 0.197 108 D C 2.024 178.432 176.300 0.181 0.000 0.987 108 D CA 1.380 55.490 54.000 0.183 0.000 0.829 108 D CB -0.582 40.330 40.800 0.187 0.000 0.961 108 D HN 0.454 nan 8.370 nan 0.000 0.460 109 C N 0.320 119.726 119.300 0.176 0.000 2.440 109 C HA -0.055 4.424 4.460 0.031 0.000 0.278 109 C C 2.654 177.688 174.990 0.074 0.000 1.295 109 C CA -0.079 59.007 59.018 0.112 0.000 1.738 109 C CB -0.907 26.895 27.740 0.103 0.000 1.987 109 C HN 0.309 nan 8.230 nan 0.000 0.492 110 L N 1.109 122.404 121.223 0.121 0.000 2.046 110 L HA -0.117 4.242 4.340 0.031 0.000 0.208 110 L C 2.486 179.423 176.870 0.112 0.000 1.077 110 L CA 2.161 57.079 54.840 0.131 0.000 0.747 110 L CB -1.188 41.017 42.059 0.242 0.000 0.896 110 L HN 0.279 nan 8.230 nan 0.000 0.432 111 T N 0.053 114.748 114.554 0.236 0.000 2.746 111 T HA -0.130 4.238 4.350 0.031 0.000 0.267 111 T C 1.960 176.579 174.700 -0.135 0.000 1.039 111 T CA 1.565 63.755 62.100 0.150 0.000 1.142 111 T CB -0.196 68.892 68.868 0.367 0.000 0.866 111 T HN 0.175 nan 8.240 nan 0.000 0.444 112 I N 1.057 121.600 120.570 -0.046 0.000 2.226 112 I HA -0.090 4.099 4.170 0.031 0.000 0.245 112 I C 2.545 178.553 176.117 -0.182 0.000 1.100 112 I CA 0.990 62.233 61.300 -0.096 0.000 1.374 112 I CB -1.387 36.592 38.000 -0.034 0.000 1.057 112 I HN 0.129 nan 8.210 nan 0.000 0.413 113 V N 0.474 120.291 119.914 -0.161 0.000 2.358 113 V HA -0.209 3.930 4.120 0.031 0.000 0.246 113 V C 2.675 178.587 176.094 -0.303 0.000 1.047 113 V CA 1.204 63.389 62.300 -0.192 0.000 1.035 113 V CB -0.503 31.239 31.823 -0.136 0.000 0.658 113 V HN 0.177 nan 8.190 nan 0.000 0.452 114 V N 0.329 120.005 119.914 -0.395 0.000 2.407 114 V HA -0.253 3.885 4.120 0.031 0.000 0.248 114 V C 2.703 178.401 176.094 -0.660 0.000 1.055 114 V CA 1.952 63.935 62.300 -0.529 0.000 1.049 114 V CB -1.091 30.263 31.823 -0.782 0.000 0.662 114 V HN 0.560 nan 8.190 nan 0.000 0.455 115 A N 0.047 122.342 122.820 -0.874 0.000 1.902 115 A HA -0.139 4.199 4.320 0.031 0.000 0.217 115 A C 2.418 179.802 177.584 -0.335 0.000 1.181 115 A CA 2.129 53.689 52.037 -0.795 0.000 0.623 115 A CB -0.768 17.919 19.000 -0.522 0.000 0.818 115 A HN 0.577 nan 8.150 nan 0.000 0.443 116 A N -0.311 122.338 122.820 -0.285 0.000 1.969 116 A HA -0.106 4.233 4.320 0.031 0.000 0.218 116 A C 2.158 179.596 177.584 -0.244 0.000 1.169 116 A CA 2.034 53.950 52.037 -0.202 0.000 0.635 116 A CB -0.397 18.498 19.000 -0.175 0.000 0.810 116 A HN 0.497 nan 8.150 nan 0.000 0.445 117 R N -0.723 119.553 120.500 -0.374 0.000 2.075 117 R HA -0.015 4.343 4.340 0.031 0.000 0.232 117 R C 1.176 177.087 176.300 -0.648 0.000 1.126 117 R CA 1.937 57.696 56.100 -0.569 0.000 0.963 117 R CB -0.750 29.059 30.300 -0.819 0.000 0.858 117 R HN 0.475 nan 8.270 nan 0.000 0.435 118 F N -0.253 119.605 119.950 -0.153 0.000 2.746 118 F HA 0.369 4.914 4.527 0.030 0.000 0.297 118 F C 1.756 177.549 175.800 -0.011 0.000 1.113 118 F CA 0.297 58.258 58.000 -0.064 0.000 1.367 118 F CB 0.097 39.084 39.000 -0.021 0.000 1.111 118 F HN 0.352 nan 8.300 nan 0.000 0.590 119 G N 1.406 110.257 108.800 0.085 0.000 2.634 119 G HA2 -0.457 3.521 3.960 0.031 0.000 0.309 119 G HA3 -0.457 3.521 3.960 0.031 0.000 0.309 119 G C 1.365 176.353 174.900 0.146 0.000 1.265 119 G CA 1.002 46.150 45.100 0.081 0.000 0.998 119 G HN 0.457 nan 8.290 nan 0.000 0.551 120 S N 0.358 116.123 115.700 0.108 0.000 2.469 120 S HA 0.196 4.685 4.470 0.031 0.000 0.238 120 S C 2.456 177.126 174.600 0.117 0.000 0.998 120 S CA 1.807 60.068 58.200 0.101 0.000 0.957 120 S CB -0.373 62.866 63.200 0.065 0.000 0.764 120 S HN 1.982 nan 8.310 nan 0.000 0.514 121 A N 0.489 123.399 122.820 0.150 0.000 2.119 121 A HA 0.287 4.626 4.320 0.031 0.000 0.217 121 A C 0.903 178.573 177.584 0.143 0.000 1.153 121 A CA 0.166 52.279 52.037 0.128 0.000 0.692 121 A CB -0.654 18.427 19.000 0.136 0.000 0.799 121 A HN 0.549 nan 8.150 nan 0.000 0.458 122 F N 3.050 123.026 119.950 0.044 0.000 2.626 122 F HA 0.231 4.776 4.527 0.029 0.000 0.353 122 F C 1.252 177.073 175.800 0.035 0.000 1.230 122 F CA -0.260 57.751 58.000 0.019 0.000 1.298 122 F CB -0.582 38.440 39.000 0.038 0.000 1.670 122 F HN 0.175 nan 8.300 nan 0.000 0.633 123 T N -0.831 113.657 114.554 -0.109 0.000 2.726 123 T HA 0.253 4.621 4.350 0.031 0.000 0.294 123 T C 1.641 176.232 174.700 -0.183 0.000 1.013 123 T CA -0.213 61.835 62.100 -0.086 0.000 0.996 123 T CB 0.981 69.830 68.868 -0.031 0.000 1.016 123 T HN 0.414 nan 8.240 nan 0.000 0.529 124 G N 0.047 108.796 108.800 -0.086 0.000 2.422 124 G HA2 -0.149 3.830 3.960 0.031 0.000 0.218 124 G HA3 -0.149 3.830 3.960 0.031 0.000 0.218 124 G C 1.298 176.157 174.900 -0.068 0.000 1.146 124 G CA 0.697 45.755 45.100 -0.071 0.000 0.769 124 G HN 0.781 nan 8.290 nan 0.000 0.547 125 E N 0.090 120.265 120.200 -0.041 0.000 2.072 125 E HA -0.040 4.328 4.350 0.031 0.000 0.191 125 E C 2.732 179.425 176.600 0.155 0.000 0.985 125 E CA 0.646 57.063 56.400 0.029 0.000 0.801 125 E CB -0.418 29.241 29.700 -0.069 0.000 0.750 125 E HN 0.268 nan 8.360 nan 0.000 0.452 126 V N 0.880 120.807 119.914 0.022 0.000 2.358 126 V HA -0.270 3.868 4.120 0.031 0.000 0.246 126 V C 2.468 178.379 176.094 -0.306 0.000 1.047 126 V CA 1.955 64.180 62.300 -0.124 0.000 1.035 126 V CB -0.482 31.166 31.823 -0.293 0.000 0.658 126 V HN 0.306 nan 8.190 nan 0.000 0.452 127 Q N -0.022 119.438 119.800 -0.567 0.000 2.084 127 Q HA -0.229 4.130 4.340 0.031 0.000 0.202 127 Q C 2.280 178.307 176.000 0.045 0.000 0.978 127 Q CA 2.032 57.583 55.803 -0.419 0.000 0.844 127 Q CB -0.263 28.296 28.738 -0.300 0.000 0.898 127 Q HN 0.628 nan 8.270 nan 0.000 0.426 128 A N 0.864 123.715 122.820 0.051 0.000 1.883 128 A HA -0.166 4.172 4.320 0.031 0.000 0.217 128 A C 2.300 180.005 177.584 0.201 0.000 1.186 128 A CA 1.917 54.030 52.037 0.127 0.000 0.624 128 A CB -1.094 17.969 19.000 0.104 0.000 0.822 128 A HN 0.572 nan 8.150 nan 0.000 0.444 129 A N -1.399 121.558 122.820 0.230 0.000 1.877 129 A HA -0.046 4.293 4.320 0.031 0.000 0.216 129 A C 2.079 179.848 177.584 0.309 0.000 1.186 129 A CA 1.664 53.865 52.037 0.274 0.000 0.620 129 A CB -0.744 18.367 19.000 0.186 0.000 0.822 129 A HN 0.648 nan 8.150 nan 0.000 0.443 130 F N 0.710 120.758 119.950 0.163 0.000 2.102 130 F HA -0.204 4.340 4.527 0.029 0.000 0.298 130 F C 2.555 178.557 175.800 0.337 0.000 1.105 130 F CA 2.274 60.433 58.000 0.265 0.000 1.239 130 F CB -0.367 38.815 39.000 0.303 0.000 0.991 130 F HN 0.313 nan 8.300 nan 0.000 0.474 131 Q N -0.099 119.888 119.800 0.312 0.000 2.167 131 Q HA -0.224 4.134 4.340 0.031 0.000 0.202 131 Q C 2.258 178.340 176.000 0.136 0.000 0.970 131 Q CA 1.551 57.469 55.803 0.191 0.000 0.855 131 Q CB -0.258 28.616 28.738 0.226 0.000 0.911 131 Q HN 0.437 nan 8.270 nan 0.000 0.438 132 K N 0.402 120.928 120.400 0.210 0.000 2.057 132 K HA -0.175 4.164 4.320 0.031 0.000 0.206 132 K C 1.887 178.694 176.600 0.344 0.000 1.050 132 K CA 1.037 57.466 56.287 0.237 0.000 0.935 132 K CB -0.144 32.535 32.500 0.299 0.000 0.715 132 K HN 0.102 nan 8.250 nan 0.000 0.439 133 F N 1.422 121.512 119.950 0.233 0.000 2.075 133 F HA -0.215 4.330 4.527 0.031 0.000 0.297 133 F C 2.020 177.815 175.800 -0.008 0.000 1.113 133 F CA 1.438 59.524 58.000 0.143 0.000 1.218 133 F CB -0.163 38.770 39.000 -0.112 0.000 0.984 133 F HN -0.001 nan 8.300 nan 0.000 0.472 134 M N 0.647 120.112 119.600 -0.225 0.000 2.159 134 M HA -0.122 4.376 4.480 0.031 0.000 0.263 134 M C 2.514 178.674 176.300 -0.235 0.000 1.063 134 M CA 1.552 56.646 55.300 -0.343 0.000 1.110 134 M CB -2.091 30.348 32.600 -0.268 0.000 1.374 134 M HN 0.359 nan 8.290 nan 0.000 0.411 135 A N -0.214 122.544 122.820 -0.104 0.000 1.933 135 A HA -0.080 4.258 4.320 0.031 0.000 0.218 135 A C 2.444 179.971 177.584 -0.095 0.000 1.175 135 A CA 1.723 53.720 52.037 -0.066 0.000 0.628 135 A CB -0.904 18.091 19.000 -0.009 0.000 0.814 135 A HN 0.305 nan 8.150 nan 0.000 0.444 136 V N -0.497 119.366 119.914 -0.086 0.000 2.358 136 V HA -0.203 3.936 4.120 0.031 0.000 0.246 136 V C 2.553 178.545 176.094 -0.170 0.000 1.047 136 V CA 1.825 64.085 62.300 -0.067 0.000 1.035 136 V CB -0.702 31.174 31.823 0.089 0.000 0.658 136 V HN 0.370 nan 8.190 nan 0.000 0.452 137 V N -0.217 119.487 119.914 -0.350 0.000 2.295 137 V HA -0.226 3.913 4.120 0.031 0.000 0.246 137 V C 2.449 178.271 176.094 -0.455 0.000 1.049 137 V CA 1.983 63.995 62.300 -0.479 0.000 1.024 137 V CB -0.442 30.982 31.823 -0.665 0.000 0.648 137 V HN 0.403 nan 8.190 nan 0.000 0.447 138 V N -0.420 119.293 119.914 -0.335 0.000 2.332 138 V HA -0.277 3.861 4.120 0.031 0.000 0.248 138 V C 2.670 178.669 176.094 -0.158 0.000 1.055 138 V CA 2.419 64.575 62.300 -0.240 0.000 1.038 138 V CB -0.725 31.038 31.823 -0.101 0.000 0.651 138 V HN 0.610 nan 8.190 nan 0.000 0.450 139 S N -0.802 114.826 115.700 -0.120 0.000 2.356 139 S HA -0.231 4.258 4.470 0.031 0.000 0.223 139 S C 2.345 176.909 174.600 -0.059 0.000 1.032 139 S CA 2.093 60.254 58.200 -0.065 0.000 1.005 139 S CB -0.391 62.780 63.200 -0.049 0.000 0.867 139 S HN 0.590 nan 8.310 nan 0.000 0.449 140 S N 0.631 116.276 115.700 -0.091 0.000 2.359 140 S HA 0.008 4.497 4.470 0.031 0.000 0.224 140 S C 1.841 176.398 174.600 -0.071 0.000 1.035 140 S CA 1.370 59.545 58.200 -0.042 0.000 1.018 140 S CB -0.578 62.635 63.200 0.021 0.000 0.876 140 S HN 0.580 nan 8.310 nan 0.000 0.448 141 L N 0.462 121.524 121.223 -0.269 0.000 2.191 141 L HA -0.006 4.352 4.340 0.031 0.000 0.212 141 L C 2.419 179.320 176.870 0.052 0.000 1.103 141 L CA 1.103 55.728 54.840 -0.359 0.000 0.769 141 L CB -0.516 40.886 42.059 -1.095 0.000 0.908 141 L HN 0.490 nan 8.230 nan 0.000 0.438 142 G N -1.338 107.524 108.800 0.103 0.000 3.088 142 G HA2 -0.044 3.934 3.960 0.031 0.000 0.217 142 G HA3 -0.044 3.934 3.960 0.031 0.000 0.217 142 G C 1.499 176.546 174.900 0.244 0.000 1.159 142 G CA -0.258 44.957 45.100 0.192 0.000 0.760 142 G HN 0.199 nan 8.290 nan 0.000 0.550 143 K N 0.250 120.749 120.400 0.165 0.000 2.147 143 K HA -0.055 4.284 4.320 0.031 0.000 0.205 143 K C 1.733 178.429 176.600 0.159 0.000 1.049 143 K CA 0.809 57.174 56.287 0.131 0.000 0.936 143 K CB 0.108 32.654 32.500 0.076 0.000 0.722 143 K HN 0.167 nan 8.250 nan 0.000 0.446 144 Q N -0.083 119.827 119.800 0.183 0.000 2.282 144 Q HA 0.037 4.396 4.340 0.031 0.000 0.205 144 Q C -0.604 175.436 176.000 0.067 0.000 0.915 144 Q CA 0.309 56.169 55.803 0.096 0.000 0.949 144 Q CB -0.068 28.688 28.738 0.030 0.000 1.035 144 Q HN 0.269 nan 8.270 nan 0.000 0.484 145 Y N 0.767 121.098 120.300 0.051 0.000 2.393 145 Y HA 0.255 4.826 4.550 0.034 0.000 0.338 145 Y C 0.802 176.725 175.900 0.038 0.000 1.029 145 Y CA 0.230 58.361 58.100 0.051 0.000 1.239 145 Y CB 0.653 39.145 38.460 0.053 0.000 1.170 145 Y HN -0.096 nan 8.280 nan 0.000 0.515 146 R N 0.000 120.571 120.500 0.119 0.000 2.786 146 R HA 0.000 4.359 4.340 0.031 0.000 0.208 146 R CA 0.000 56.150 56.100 0.084 0.000 0.921 146 R CB 0.000 30.329 30.300 0.048 0.000 0.687 146 R HN 0.000 nan 8.270 nan 0.000 0.535