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 2h16_1_C DATA FIRST_RESID 15 DATA SEQUENCE QEHKVIIVGL DNAGKTTILY QFSMNEVVHT SXXXXXNVEE IVINNTRFLM DATA SEQUENCE WDIXXXXXLR SSWNTYYTNT EFVIVVVDST DRERISVTRE ELYKMLAHED DATA SEQUENCE LRKAGLLIFA NKQDVKECMT VAEISQFLKL TSIKDHQWHI QACCALTGEG DATA SEQUENCE LCQGLEWMMS RL 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 15 Q HA 0.000 nan 4.340 nan 0.000 0.214 15 Q C 0.000 175.822 176.000 -0.296 0.000 1.003 15 Q CA 0.000 55.681 55.803 -0.203 0.000 1.022 15 Q CB 0.000 28.596 28.738 -0.236 0.000 1.108 16 E N 2.526 122.578 120.200 -0.248 0.000 2.259 16 E HA 0.340 4.686 4.350 -0.007 0.000 0.281 16 E C -0.673 175.738 176.600 -0.314 0.000 1.027 16 E CA -0.606 55.677 56.400 -0.196 0.000 0.838 16 E CB 0.850 30.515 29.700 -0.058 0.000 1.066 16 E HN 0.694 nan 8.360 nan 0.000 0.401 17 H N 2.100 121.112 119.070 -0.097 0.000 2.597 17 H HA 0.159 4.710 4.556 -0.008 0.000 0.303 17 H C 0.185 175.578 175.328 0.109 0.000 1.057 17 H CA -0.376 55.657 56.048 -0.024 0.000 1.261 17 H CB 1.247 30.947 29.762 -0.104 0.000 1.397 17 H HN 0.237 nan 8.280 nan 0.000 0.461 18 K N 3.529 123.997 120.400 0.113 0.000 2.349 18 K HA 0.271 4.587 4.320 -0.007 0.000 0.288 18 K C -0.887 175.780 176.600 0.111 0.000 1.058 18 K CA -0.356 55.932 56.287 0.001 0.000 0.953 18 K CB 0.409 32.782 32.500 -0.210 0.000 0.997 18 K HN 0.259 nan 8.250 nan 0.000 0.477 19 V N 6.716 126.705 119.914 0.126 0.000 2.604 19 V HA 0.416 4.532 4.120 -0.007 0.000 0.305 19 V C -0.072 176.095 176.094 0.121 0.000 1.043 19 V CA -0.975 61.446 62.300 0.202 0.000 0.888 19 V CB 1.445 33.424 31.823 0.261 0.000 0.995 19 V HN 0.749 nan 8.190 nan 0.000 0.429 20 I N 2.150 122.809 120.570 0.150 0.000 2.493 20 I HA 0.701 4.866 4.170 -0.007 0.000 0.298 20 I C -0.846 175.403 176.117 0.221 0.000 0.998 20 I CA -0.674 60.744 61.300 0.196 0.000 1.137 20 I CB 1.861 39.978 38.000 0.194 0.000 1.310 20 I HN 0.440 nan 8.210 nan 0.000 0.445 21 I N 6.862 127.573 120.570 0.235 0.000 2.330 21 I HA 0.466 4.632 4.170 -0.007 0.000 0.289 21 I C -0.002 176.216 176.117 0.167 0.000 1.001 21 I CA -0.833 60.589 61.300 0.203 0.000 1.193 21 I CB 1.612 39.730 38.000 0.195 0.000 1.345 21 I HN 0.574 nan 8.210 nan 0.000 0.461 22 V N 2.898 122.897 119.914 0.142 0.000 3.046 22 V HA 1.130 5.245 4.120 -0.007 0.000 0.316 22 V C -0.048 176.098 176.094 0.087 0.000 1.104 22 V CA -0.419 61.951 62.300 0.116 0.000 1.006 22 V CB 1.672 33.568 31.823 0.121 0.000 1.058 22 V HN 0.967 nan 8.190 nan 0.000 0.440 23 G N 0.573 109.414 108.800 0.068 0.000 2.352 23 G HA2 0.321 4.277 3.960 -0.007 0.000 0.302 23 G HA3 0.321 4.277 3.960 -0.007 0.000 0.302 23 G C -1.412 173.512 174.900 0.041 0.000 1.370 23 G CA -0.753 44.377 45.100 0.050 0.000 0.918 23 G HN 1.011 nan 8.290 nan 0.000 0.610 24 L N 1.140 122.381 121.223 0.030 0.000 2.472 24 L HA 0.277 4.613 4.340 -0.007 0.000 0.260 24 L C 0.945 177.825 176.870 0.016 0.000 1.209 24 L CA -0.798 54.056 54.840 0.023 0.000 0.817 24 L CB 0.360 42.429 42.059 0.017 0.000 1.106 24 L HN 0.809 nan 8.230 nan 0.000 0.479 25 D N 0.921 121.328 120.400 0.012 0.000 2.506 25 D HA -0.158 4.478 4.640 -0.007 0.000 0.234 25 D C 0.423 176.721 176.300 -0.003 0.000 1.143 25 D CA 0.102 54.105 54.000 0.005 0.000 0.871 25 D CB 0.416 41.217 40.800 0.002 0.000 1.190 25 D HN 0.710 nan 8.370 nan 0.000 0.459 26 N N 0.269 118.963 118.700 -0.009 0.000 2.909 26 N HA -0.250 4.486 4.740 -0.007 0.000 0.242 26 N C 0.870 176.369 175.510 -0.019 0.000 0.975 26 N CA 1.472 54.512 53.050 -0.018 0.000 0.921 26 N CB -1.233 37.243 38.487 -0.018 0.000 1.112 26 N HN 0.559 nan 8.380 nan 0.000 0.581 27 A N -0.288 122.526 122.820 -0.011 0.000 1.968 27 A HA 0.477 4.793 4.320 -0.007 0.000 0.217 27 A C 1.807 179.379 177.584 -0.020 0.000 1.169 27 A CA 1.884 53.916 52.037 -0.008 0.000 0.638 27 A CB -0.321 18.684 19.000 0.010 0.000 0.812 27 A HN 1.479 nan 8.150 nan 0.000 0.446 28 G N -1.376 107.406 108.800 -0.031 0.000 2.174 28 G HA2 -0.129 3.826 3.960 -0.007 0.000 0.140 28 G HA3 -0.129 3.826 3.960 -0.007 0.000 0.140 28 G C 0.698 175.555 174.900 -0.071 0.000 1.031 28 G CA 0.421 45.486 45.100 -0.059 0.000 0.728 28 G HN 0.390 nan 8.290 nan 0.000 0.496 29 K N -0.023 120.355 120.400 -0.037 0.000 2.026 29 K HA -0.069 4.247 4.320 -0.007 0.000 0.208 29 K C 2.534 179.104 176.600 -0.050 0.000 1.048 29 K CA 1.907 58.178 56.287 -0.027 0.000 0.929 29 K CB -0.307 32.205 32.500 0.020 0.000 0.713 29 K HN 0.284 nan 8.250 nan 0.000 0.439 30 T N 0.934 115.465 114.554 -0.037 0.000 2.684 30 T HA -0.135 4.211 4.350 -0.007 0.000 0.267 30 T C 1.984 176.654 174.700 -0.049 0.000 1.036 30 T CA 1.956 64.037 62.100 -0.032 0.000 1.148 30 T CB -0.434 68.413 68.868 -0.035 0.000 0.863 30 T HN 0.312 nan 8.240 nan 0.000 0.436 31 T N 2.149 116.651 114.554 -0.087 0.000 2.746 31 T HA 0.047 4.393 4.350 -0.007 0.000 0.267 31 T C 2.009 176.645 174.700 -0.108 0.000 1.039 31 T CA 0.855 62.898 62.100 -0.095 0.000 1.142 31 T CB -0.409 68.387 68.868 -0.120 0.000 0.866 31 T HN 0.307 nan 8.240 nan 0.000 0.444 32 I N 0.632 121.060 120.570 -0.236 0.000 2.163 32 I HA -0.156 4.009 4.170 -0.007 0.000 0.243 32 I C 2.371 178.054 176.117 -0.723 0.000 1.085 32 I CA 0.983 61.979 61.300 -0.505 0.000 1.347 32 I CB -0.372 37.288 38.000 -0.566 0.000 1.044 32 I HN 0.165 nan 8.210 nan 0.000 0.408 33 L N 0.273 121.229 121.223 -0.445 0.000 2.046 33 L HA -0.274 4.061 4.340 -0.007 0.000 0.208 33 L C 2.470 179.294 176.870 -0.077 0.000 1.077 33 L CA 1.865 56.537 54.840 -0.281 0.000 0.747 33 L CB -1.009 41.038 42.059 -0.020 0.000 0.896 33 L HN 0.271 nan 8.230 nan 0.000 0.432 34 Y N -0.110 120.109 120.300 -0.136 0.000 2.097 34 Y HA -0.303 4.243 4.550 -0.006 0.000 0.282 34 Y C 2.518 178.384 175.900 -0.057 0.000 1.152 34 Y CA 2.190 60.250 58.100 -0.067 0.000 1.136 34 Y CB -0.223 38.194 38.460 -0.070 0.000 0.975 34 Y HN 0.290 nan 8.280 nan 0.000 0.498 35 Q N -0.558 119.254 119.800 0.019 0.000 2.226 35 Q HA -0.147 4.189 4.340 -0.007 0.000 0.204 35 Q C 2.106 178.115 176.000 0.016 0.000 0.975 35 Q CA 1.103 56.887 55.803 -0.032 0.000 0.866 35 Q CB -0.529 28.200 28.738 -0.014 0.000 0.915 35 Q HN 0.511 nan 8.270 nan 0.000 0.440 36 F N 1.105 121.019 119.950 -0.060 0.000 2.154 36 F HA -0.167 4.357 4.527 -0.005 0.000 0.301 36 F C 2.486 178.244 175.800 -0.070 0.000 1.087 36 F CA 0.901 58.871 58.000 -0.049 0.000 1.274 36 F CB -0.977 38.013 39.000 -0.016 0.000 1.009 36 F HN -0.025 nan 8.300 nan 0.000 0.485 37 S N -0.709 115.029 115.700 0.064 0.000 2.442 37 S HA -0.131 4.334 4.470 -0.007 0.000 0.236 37 S C 1.851 176.397 174.600 -0.090 0.000 1.007 37 S CA 0.939 59.112 58.200 -0.044 0.000 0.965 37 S CB -0.140 62.976 63.200 -0.139 0.000 0.773 37 S HN 0.198 nan 8.310 nan 0.000 0.504 38 M N 0.908 120.443 119.600 -0.109 0.000 2.428 38 M HA 0.220 4.695 4.480 -0.007 0.000 0.239 38 M C 0.503 176.789 176.300 -0.023 0.000 1.121 38 M CA 0.008 55.254 55.300 -0.090 0.000 1.019 38 M CB -1.025 31.504 32.600 -0.119 0.000 1.485 38 M HN 0.150 nan 8.290 nan 0.000 0.484 39 N N 2.329 121.039 118.700 0.016 0.000 2.513 39 N HA -0.056 4.680 4.740 -0.007 0.000 0.268 39 N C 0.987 176.509 175.510 0.020 0.000 1.180 39 N CA 0.254 53.326 53.050 0.037 0.000 0.948 39 N CB 1.363 39.898 38.487 0.080 0.000 1.083 39 N HN 0.201 nan 8.380 nan 0.000 0.455 40 E N 2.737 122.949 120.200 0.020 0.000 2.147 40 E HA -0.190 4.156 4.350 -0.007 0.000 0.199 40 E C 1.492 178.104 176.600 0.020 0.000 1.005 40 E CA 1.655 58.065 56.400 0.017 0.000 0.810 40 E CB 0.124 29.835 29.700 0.017 0.000 0.736 40 E HN 0.594 nan 8.360 nan 0.000 0.460 41 V N -1.128 118.796 119.914 0.017 0.000 3.217 41 V HA 0.054 4.169 4.120 -0.007 0.000 0.264 41 V C 1.187 177.296 176.094 0.026 0.000 1.135 41 V CA 0.148 62.456 62.300 0.014 0.000 1.142 41 V CB 0.044 31.865 31.823 -0.004 0.000 0.754 41 V HN -0.101 nan 8.190 nan 0.000 0.484 42 V N 1.745 121.675 119.914 0.027 0.000 2.465 42 V HA 0.333 4.449 4.120 -0.007 0.000 0.279 42 V C 0.261 176.402 176.094 0.078 0.000 1.045 42 V CA -0.568 61.762 62.300 0.049 0.000 0.938 42 V CB 0.710 32.550 31.823 0.030 0.000 0.986 42 V HN 0.665 nan 8.190 nan 0.000 0.467 43 H N 3.062 122.144 119.070 0.019 0.000 2.928 43 H HA 0.115 4.668 4.556 -0.005 0.000 0.338 43 H C 0.430 175.767 175.328 0.015 0.000 1.047 43 H CA 0.299 56.358 56.048 0.017 0.000 1.435 43 H CB 0.533 30.307 29.762 0.021 0.000 1.428 43 H HN 0.740 nan 8.280 nan 0.000 0.590 44 T N 4.380 118.592 114.554 -0.569 0.000 2.902 44 T HA 0.206 4.551 4.350 -0.007 0.000 0.301 44 T C 0.135 174.534 174.700 -0.503 0.000 1.012 44 T CA 0.306 62.148 62.100 -0.431 0.000 1.151 44 T CB 0.356 69.041 68.868 -0.305 0.000 0.946 44 T HN 0.605 nan 8.240 nan 0.000 0.542 52 V N 0.421 120.363 119.914 0.047 0.000 2.409 52 V HA 0.697 4.813 4.120 -0.007 0.000 0.290 52 V C -0.915 175.264 176.094 0.141 0.000 1.017 52 V CA -0.503 61.853 62.300 0.094 0.000 0.841 52 V CB 1.493 33.279 31.823 -0.061 0.000 1.003 52 V HN 0.216 nan 8.190 nan 0.000 0.426 53 E N 2.841 123.168 120.200 0.211 0.000 2.272 53 E HA 0.392 4.738 4.350 -0.007 0.000 0.269 53 E C -1.002 175.727 176.600 0.215 0.000 0.877 53 E CA -0.783 55.727 56.400 0.184 0.000 0.755 53 E CB 2.440 32.243 29.700 0.172 0.000 1.192 53 E HN 0.872 nan 8.360 nan 0.000 0.422 54 E N 3.066 123.372 120.200 0.178 0.000 2.229 54 E HA 0.298 4.644 4.350 -0.007 0.000 0.283 54 E C -0.511 176.198 176.600 0.182 0.000 1.030 54 E CA -0.425 56.085 56.400 0.183 0.000 0.836 54 E CB 0.543 30.329 29.700 0.144 0.000 1.068 54 E HN 0.362 nan 8.360 nan 0.000 0.401 55 I N 5.450 126.155 120.570 0.224 0.000 2.389 55 I HA 0.234 4.400 4.170 -0.007 0.000 0.288 55 I C -0.464 175.803 176.117 0.250 0.000 0.999 55 I CA -0.776 60.648 61.300 0.207 0.000 1.129 55 I CB 1.366 39.464 38.000 0.162 0.000 1.288 55 I HN 0.288 nan 8.210 nan 0.000 0.444 56 V N 7.661 127.690 119.914 0.191 0.000 2.417 56 V HA 0.506 4.622 4.120 -0.007 0.000 0.291 56 V C 0.132 176.321 176.094 0.158 0.000 1.024 56 V CA -0.494 61.908 62.300 0.170 0.000 0.861 56 V CB 2.143 34.046 31.823 0.134 0.000 0.985 56 V HN 0.432 nan 8.190 nan 0.000 0.436 57 I N 5.473 126.136 120.570 0.154 0.000 2.411 57 I HA 0.457 4.623 4.170 -0.007 0.000 0.284 57 I C 0.472 176.623 176.117 0.057 0.000 1.012 57 I CA -0.349 61.017 61.300 0.110 0.000 1.119 57 I CB 1.448 39.530 38.000 0.138 0.000 1.261 57 I HN 0.724 nan 8.210 nan 0.000 0.448 58 N N 4.397 123.115 118.700 0.030 0.000 1.518 58 N HA -0.305 4.431 4.740 -0.007 0.000 0.146 58 N C 0.533 176.025 175.510 -0.030 0.000 0.621 58 N CA 1.869 54.916 53.050 -0.006 0.000 1.108 58 N CB -0.638 37.843 38.487 -0.011 0.000 1.310 58 N HN 0.623 nan 8.380 nan 0.000 0.457 59 N N 0.960 119.638 118.700 -0.036 0.000 2.236 59 N HA 0.099 4.835 4.740 -0.007 0.000 0.196 59 N C -0.508 174.972 175.510 -0.051 0.000 1.114 59 N CA 0.410 53.433 53.050 -0.046 0.000 0.859 59 N CB 0.436 38.897 38.487 -0.044 0.000 0.982 59 N HN 0.398 nan 8.380 nan 0.000 0.493 60 T N 1.557 116.073 114.554 -0.064 0.000 2.744 60 T HA 0.361 4.707 4.350 -0.007 0.000 0.291 60 T C 0.383 174.976 174.700 -0.178 0.000 0.957 60 T CA -0.460 61.549 62.100 -0.153 0.000 1.002 60 T CB 1.375 70.085 68.868 -0.265 0.000 0.919 60 T HN -0.055 nan 8.240 nan 0.000 0.468 61 R N 2.466 122.868 120.500 -0.162 0.000 2.229 61 R HA 0.458 4.794 4.340 -0.007 0.000 0.328 61 R C -0.968 175.227 176.300 -0.176 0.000 1.009 61 R CA -0.422 55.628 56.100 -0.084 0.000 0.864 61 R CB 0.725 31.013 30.300 -0.020 0.000 1.085 61 R HN 0.491 nan 8.270 nan 0.000 0.453 62 F N 2.800 122.824 119.950 0.124 0.000 2.436 62 F HA 0.307 4.829 4.527 -0.008 0.000 0.340 62 F C -0.027 175.850 175.800 0.129 0.000 1.113 62 F CA -1.094 56.987 58.000 0.135 0.000 1.022 62 F CB 1.289 40.333 39.000 0.073 0.000 1.128 62 F HN 0.213 nan 8.300 nan 0.000 0.466 63 L N 5.434 126.833 121.223 0.293 0.000 2.262 63 L HA 0.469 4.805 4.340 -0.007 0.000 0.288 63 L C -0.730 176.304 176.870 0.273 0.000 1.035 63 L CA -0.312 54.683 54.840 0.259 0.000 0.820 63 L CB 0.338 42.514 42.059 0.195 0.000 1.204 63 L HN 0.501 nan 8.230 nan 0.000 0.424 64 M N 4.703 124.509 119.600 0.343 0.000 2.129 64 M HA 0.270 4.745 4.480 -0.007 0.000 0.348 64 M C -1.422 175.182 176.300 0.506 0.000 1.116 64 M CA -0.333 55.180 55.300 0.354 0.000 1.022 64 M CB 1.264 34.066 32.600 0.336 0.000 1.599 64 M HN 0.442 nan 8.290 nan 0.000 0.449 65 W N 2.233 123.627 121.300 0.156 0.000 2.329 65 W HA 0.296 4.952 4.660 -0.007 0.000 0.312 65 W C -0.174 176.413 176.519 0.113 0.000 1.054 65 W CA -1.038 56.380 57.345 0.120 0.000 1.245 65 W CB 0.503 30.027 29.460 0.107 0.000 1.255 65 W HN 0.482 nan 8.180 nan 0.000 0.436 66 D N 3.695 124.259 120.400 0.273 0.000 2.316 66 D HA 0.164 4.800 4.640 -0.007 0.000 0.245 66 D C 0.111 176.500 176.300 0.147 0.000 1.171 66 D CA -0.083 54.025 54.000 0.180 0.000 0.856 66 D CB 0.626 41.493 40.800 0.113 0.000 1.090 66 D HN 0.350 nan 8.370 nan 0.000 0.476 74 R N 0.128 120.606 120.500 -0.037 0.000 2.297 74 R HA 0.145 4.481 4.340 -0.007 0.000 0.197 74 R C 0.839 177.090 176.300 -0.082 0.000 0.943 74 R CA 0.183 56.251 56.100 -0.054 0.000 1.038 74 R CB 0.404 30.677 30.300 -0.046 0.000 0.957 74 R HN 0.061 nan 8.270 nan 0.000 0.484 75 S N 0.103 115.762 115.700 -0.069 0.000 2.528 75 S HA 0.064 4.530 4.470 -0.007 0.000 0.277 75 S C 1.060 175.554 174.600 -0.176 0.000 1.297 75 S CA -0.466 57.677 58.200 -0.095 0.000 1.052 75 S CB 1.283 64.483 63.200 0.000 0.000 0.917 75 S HN 0.128 nan 8.310 nan 0.000 0.492 76 S N 4.395 119.850 115.700 -0.408 0.000 2.419 76 S HA 0.038 4.504 4.470 -0.007 0.000 0.233 76 S C 0.029 174.377 174.600 -0.420 0.000 1.016 76 S CA 0.604 58.450 58.200 -0.590 0.000 0.974 76 S CB -0.085 62.422 63.200 -1.154 0.000 0.786 76 S HN 0.732 nan 8.310 nan 0.000 0.492 77 W N 1.491 122.802 121.300 0.018 0.000 2.844 77 W HA 0.457 5.113 4.660 -0.006 0.000 0.340 77 W C -0.318 176.207 176.519 0.010 0.000 1.093 77 W CA -1.575 55.784 57.345 0.022 0.000 1.212 77 W CB 0.326 29.807 29.460 0.035 0.000 1.422 77 W HN -0.083 nan 8.180 nan 0.000 0.515 78 N N 1.113 119.954 118.700 0.235 0.000 2.401 78 N HA 0.048 4.784 4.740 -0.007 0.000 0.255 78 N C 0.811 176.377 175.510 0.093 0.000 1.110 78 N CA 0.394 53.491 53.050 0.078 0.000 0.949 78 N CB 0.908 39.369 38.487 -0.043 0.000 1.110 78 N HN 0.400 nan 8.380 nan 0.000 0.490 79 T N -0.706 113.929 114.554 0.136 0.000 3.069 79 T HA 0.011 4.357 4.350 -0.007 0.000 0.252 79 T C 1.554 176.363 174.700 0.181 0.000 1.053 79 T CA 0.092 62.308 62.100 0.192 0.000 0.964 79 T CB -0.585 68.482 68.868 0.332 0.000 1.005 79 T HN 0.339 nan 8.240 nan 0.000 0.532 80 Y N -0.344 119.991 120.300 0.057 0.000 2.352 80 Y HA 0.034 4.580 4.550 -0.007 0.000 0.292 80 Y C 2.096 178.038 175.900 0.070 0.000 1.136 80 Y CA -0.223 57.911 58.100 0.057 0.000 1.227 80 Y CB -0.931 37.515 38.460 -0.022 0.000 0.991 80 Y HN 0.465 nan 8.280 nan 0.000 0.545 81 Y N -0.906 119.391 120.300 -0.006 0.000 2.497 81 Y HA 0.163 4.709 4.550 -0.007 0.000 0.265 81 Y C 1.309 177.180 175.900 -0.049 0.000 1.111 81 Y CA -0.672 57.403 58.100 -0.042 0.000 1.288 81 Y CB -1.187 37.243 38.460 -0.050 0.000 1.082 81 Y HN 0.006 nan 8.280 nan 0.000 0.536 82 T N 3.479 118.076 114.554 0.072 0.000 2.793 82 T HA -0.040 4.306 4.350 -0.007 0.000 0.289 82 T C 0.484 175.150 174.700 -0.057 0.000 0.956 82 T CA 0.137 62.237 62.100 0.001 0.000 1.177 82 T CB -0.245 68.602 68.868 -0.036 0.000 0.897 82 T HN 0.327 nan 8.240 nan 0.000 0.533 83 N N 0.993 119.667 118.700 -0.044 0.000 2.714 83 N HA -0.147 4.588 4.740 -0.007 0.000 0.250 83 N C -0.183 175.277 175.510 -0.083 0.000 1.117 83 N CA 0.930 53.940 53.050 -0.067 0.000 0.719 83 N CB -1.615 36.823 38.487 -0.082 0.000 1.081 83 N HN 0.618 nan 8.380 nan 0.000 0.557 84 T N 0.304 114.820 114.554 -0.063 0.000 2.794 84 T HA 0.121 4.467 4.350 -0.007 0.000 0.296 84 T C 1.551 176.211 174.700 -0.066 0.000 0.949 84 T CA -0.170 61.894 62.100 -0.061 0.000 1.101 84 T CB 1.953 70.814 68.868 -0.010 0.000 0.905 84 T HN 0.223 nan 8.240 nan 0.000 0.516 85 E N 2.392 122.554 120.200 -0.063 0.000 2.166 85 E HA 0.109 4.455 4.350 -0.007 0.000 0.192 85 E C -0.555 175.733 176.600 -0.520 0.000 0.967 85 E CA 0.513 56.774 56.400 -0.233 0.000 0.840 85 E CB 0.362 30.000 29.700 -0.103 0.000 0.795 85 E HN 0.572 nan 8.360 nan 0.000 0.470 86 F N 0.005 120.014 119.950 0.098 0.000 2.569 86 F HA 0.384 4.906 4.527 -0.008 0.000 0.312 86 F C -0.838 175.012 175.800 0.083 0.000 1.109 86 F CA -1.075 56.990 58.000 0.109 0.000 0.919 86 F CB 2.090 41.166 39.000 0.125 0.000 1.211 86 F HN -0.348 nan 8.300 nan 0.000 0.446 87 V N 4.524 124.590 119.914 0.254 0.000 2.370 87 V HA 0.404 4.520 4.120 -0.007 0.000 0.283 87 V C -0.013 176.182 176.094 0.168 0.000 1.023 87 V CA -0.661 61.734 62.300 0.159 0.000 0.857 87 V CB 1.449 33.293 31.823 0.034 0.000 0.985 87 V HN 0.538 nan 8.190 nan 0.000 0.443 88 I N 5.401 126.075 120.570 0.174 0.000 2.304 88 I HA 0.313 4.479 4.170 -0.007 0.000 0.291 88 I C -0.315 175.879 176.117 0.129 0.000 1.018 88 I CA -0.466 60.925 61.300 0.153 0.000 1.260 88 I CB 1.515 39.670 38.000 0.260 0.000 1.390 88 I HN 0.283 nan 8.210 nan 0.000 0.475 89 V N 7.804 127.758 119.914 0.066 0.000 2.350 89 V HA 0.245 4.361 4.120 -0.007 0.000 0.276 89 V C 0.190 176.339 176.094 0.093 0.000 1.028 89 V CA -0.607 61.724 62.300 0.051 0.000 0.860 89 V CB 1.620 33.431 31.823 -0.020 0.000 0.990 89 V HN 0.379 nan 8.190 nan 0.000 0.453 90 V N 6.261 126.242 119.914 0.111 0.000 2.370 90 V HA 0.423 4.539 4.120 -0.007 0.000 0.279 90 V C -0.037 176.100 176.094 0.071 0.000 1.029 90 V CA -0.452 61.926 62.300 0.129 0.000 0.870 90 V CB 1.690 33.577 31.823 0.105 0.000 0.984 90 V HN 0.604 nan 8.190 nan 0.000 0.451 91 V N 3.654 123.609 119.914 0.068 0.000 2.448 91 V HA 0.336 4.452 4.120 -0.007 0.000 0.295 91 V C -0.161 175.945 176.094 0.021 0.000 1.025 91 V CA -0.692 61.627 62.300 0.033 0.000 0.859 91 V CB 1.935 33.771 31.823 0.022 0.000 0.988 91 V HN 0.892 nan 8.190 nan 0.000 0.431 92 D N 3.204 123.605 120.400 0.002 0.000 2.344 92 D HA 0.111 4.747 4.640 -0.007 0.000 0.253 92 D C 1.203 177.491 176.300 -0.020 0.000 1.255 92 D CA 0.328 54.322 54.000 -0.010 0.000 0.894 92 D CB 1.472 42.261 40.800 -0.017 0.000 1.067 92 D HN 0.475 nan 8.370 nan 0.000 0.492 93 S N 1.940 117.631 115.700 -0.016 0.000 2.442 93 S HA -0.156 4.309 4.470 -0.007 0.000 0.236 93 S C 1.920 176.499 174.600 -0.036 0.000 1.007 93 S CA 1.476 59.663 58.200 -0.023 0.000 0.965 93 S CB -0.151 63.043 63.200 -0.011 0.000 0.773 93 S HN 0.789 nan 8.310 nan 0.000 0.504 94 T N -0.981 113.553 114.554 -0.033 0.000 3.067 94 T HA 0.016 4.362 4.350 -0.007 0.000 0.261 94 T C 0.560 175.233 174.700 -0.047 0.000 1.110 94 T CA 0.378 62.456 62.100 -0.037 0.000 1.113 94 T CB -0.167 68.683 68.868 -0.030 0.000 0.917 94 T HN 0.033 nan 8.240 nan 0.000 0.499 95 D N 1.513 121.883 120.400 -0.051 0.000 2.558 95 D HA 0.221 4.857 4.640 -0.007 0.000 0.221 95 D C 1.174 177.420 176.300 -0.089 0.000 1.143 95 D CA -0.296 53.669 54.000 -0.057 0.000 1.010 95 D CB 0.269 41.043 40.800 -0.044 0.000 1.068 95 D HN 0.321 nan 8.370 nan 0.000 0.511 96 R N 1.199 121.641 120.500 -0.097 0.000 2.115 96 R HA -0.057 4.279 4.340 -0.007 0.000 0.226 96 R C 1.487 177.710 176.300 -0.129 0.000 1.100 96 R CA 0.746 56.762 56.100 -0.139 0.000 0.980 96 R CB 0.317 30.549 30.300 -0.115 0.000 0.875 96 R HN 0.440 nan 8.270 nan 0.000 0.445 97 E N 0.369 120.522 120.200 -0.079 0.000 2.153 97 E HA -0.142 4.204 4.350 -0.007 0.000 0.194 97 E C 1.429 178.000 176.600 -0.047 0.000 0.988 97 E CA 0.943 57.310 56.400 -0.054 0.000 0.811 97 E CB 0.143 29.822 29.700 -0.034 0.000 0.746 97 E HN 0.267 nan 8.360 nan 0.000 0.466 98 R N -0.269 120.200 120.500 -0.053 0.000 2.437 98 R HA 0.148 4.484 4.340 -0.007 0.000 0.257 98 R C 1.730 178.011 176.300 -0.032 0.000 0.927 98 R CA -0.163 55.921 56.100 -0.027 0.000 1.078 98 R CB 0.209 30.502 30.300 -0.012 0.000 1.161 98 R HN 0.072 nan 8.270 nan 0.000 0.529 99 I N 1.936 122.441 120.570 -0.108 0.000 2.264 99 I HA -0.299 3.867 4.170 -0.007 0.000 0.248 99 I C 2.148 178.300 176.117 0.059 0.000 1.111 99 I CA 1.760 62.975 61.300 -0.142 0.000 1.382 99 I CB -0.029 37.716 38.000 -0.425 0.000 1.060 99 I HN 0.115 nan 8.210 nan 0.000 0.418 100 S N -0.935 114.832 115.700 0.111 0.000 2.419 100 S HA -0.119 4.347 4.470 -0.007 0.000 0.233 100 S C 1.939 176.659 174.600 0.200 0.000 1.016 100 S CA 1.267 59.672 58.200 0.343 0.000 0.974 100 S CB -1.170 62.205 63.200 0.292 0.000 0.786 100 S HN 0.304 nan 8.310 nan 0.000 0.492 101 V N 2.061 122.044 119.914 0.115 0.000 2.379 101 V HA -0.131 3.984 4.120 -0.007 0.000 0.245 101 V C 2.852 178.999 176.094 0.088 0.000 1.044 101 V CA 2.129 64.481 62.300 0.086 0.000 1.036 101 V CB -1.580 30.275 31.823 0.053 0.000 0.664 101 V HN 0.546 nan 8.190 nan 0.000 0.453 102 T N -0.135 114.469 114.554 0.083 0.000 2.684 102 T HA -0.276 4.070 4.350 -0.007 0.000 0.267 102 T C 2.057 176.807 174.700 0.084 0.000 1.036 102 T CA 2.083 64.224 62.100 0.068 0.000 1.148 102 T CB -0.283 68.616 68.868 0.051 0.000 0.863 102 T HN 0.406 nan 8.240 nan 0.000 0.436 103 R N 0.836 121.435 120.500 0.165 0.000 2.081 103 R HA -0.127 4.208 4.340 -0.007 0.000 0.235 103 R C 2.453 178.868 176.300 0.193 0.000 1.131 103 R CA 1.904 58.119 56.100 0.191 0.000 0.960 103 R CB -0.185 30.265 30.300 0.250 0.000 0.856 103 R HN 0.538 nan 8.270 nan 0.000 0.436 104 E N -0.023 120.269 120.200 0.153 0.000 2.051 104 E HA -0.207 4.139 4.350 -0.007 0.000 0.192 104 E C 1.595 178.264 176.600 0.116 0.000 0.991 104 E CA 1.335 57.816 56.400 0.135 0.000 0.799 104 E CB 0.108 29.868 29.700 0.100 0.000 0.748 104 E HN 0.321 nan 8.360 nan 0.000 0.449 105 E N 0.610 120.860 120.200 0.082 0.000 2.110 105 E HA -0.178 4.167 4.350 -0.007 0.000 0.193 105 E C 2.166 178.773 176.600 0.012 0.000 0.988 105 E CA 0.517 56.955 56.400 0.063 0.000 0.804 105 E CB -0.356 29.378 29.700 0.056 0.000 0.745 105 E HN 0.282 nan 8.360 nan 0.000 0.458 106 L N 0.192 121.381 121.223 -0.056 0.000 1.989 106 L HA -0.202 4.134 4.340 -0.007 0.000 0.211 106 L C 2.151 178.829 176.870 -0.319 0.000 1.071 106 L CA 1.795 56.490 54.840 -0.241 0.000 0.749 106 L CB -0.854 40.974 42.059 -0.385 0.000 0.890 106 L HN 0.023 nan 8.230 nan 0.000 0.431 107 Y N -0.099 120.179 120.300 -0.037 0.000 2.314 107 Y HA -0.125 4.421 4.550 -0.007 0.000 0.293 107 Y C 2.490 178.399 175.900 0.014 0.000 1.129 107 Y CA 1.316 59.397 58.100 -0.032 0.000 1.201 107 Y CB -0.428 38.006 38.460 -0.043 0.000 0.999 107 Y HN 0.203 nan 8.280 nan 0.000 0.541 108 K N -0.136 120.360 120.400 0.160 0.000 2.026 108 K HA -0.228 4.088 4.320 -0.007 0.000 0.208 108 K C 2.221 178.974 176.600 0.255 0.000 1.048 108 K CA 1.800 58.196 56.287 0.183 0.000 0.929 108 K CB -0.281 32.327 32.500 0.179 0.000 0.713 108 K HN 0.291 nan 8.250 nan 0.000 0.439 109 M N 0.887 120.557 119.600 0.118 0.000 2.065 109 M HA -0.203 4.273 4.480 -0.007 0.000 0.259 109 M C 1.772 178.022 176.300 -0.084 0.000 1.069 109 M CA 1.695 56.954 55.300 -0.068 0.000 1.110 109 M CB -0.089 32.391 32.600 -0.201 0.000 1.328 109 M HN 0.114 nan 8.290 nan 0.000 0.405 110 L N 0.191 121.346 121.223 -0.113 0.000 2.265 110 L HA -0.137 4.199 4.340 -0.007 0.000 0.215 110 L C 2.554 179.468 176.870 0.074 0.000 1.117 110 L CA 0.806 55.575 54.840 -0.118 0.000 0.782 110 L CB -0.929 41.009 42.059 -0.202 0.000 0.914 110 L HN 0.449 nan 8.230 nan 0.000 0.441 111 A N -1.520 121.380 122.820 0.133 0.000 2.168 111 A HA -0.104 4.212 4.320 -0.007 0.000 0.215 111 A C 0.409 178.036 177.584 0.072 0.000 1.152 111 A CA 0.364 52.465 52.037 0.106 0.000 0.716 111 A CB -0.738 18.303 19.000 0.069 0.000 0.794 111 A HN 0.344 nan 8.150 nan 0.000 0.465 112 H N 0.643 119.725 119.070 0.019 0.000 2.899 112 H HA 0.160 4.712 4.556 -0.007 0.000 0.303 112 H C 1.096 176.448 175.328 0.041 0.000 1.042 112 H CA -0.074 55.999 56.048 0.041 0.000 1.479 112 H CB 0.707 30.491 29.762 0.036 0.000 1.493 112 H HN 0.266 nan 8.280 nan 0.000 0.534 113 E N 2.570 122.839 120.200 0.114 0.000 2.160 113 E HA -0.186 4.160 4.350 -0.007 0.000 0.195 113 E C 1.019 177.676 176.600 0.096 0.000 0.991 113 E CA 0.929 57.379 56.400 0.085 0.000 0.810 113 E CB 0.182 29.913 29.700 0.051 0.000 0.742 113 E HN 0.698 nan 8.360 nan 0.000 0.466 114 D N 0.298 120.784 120.400 0.143 0.000 2.228 114 D HA -0.139 4.496 4.640 -0.007 0.000 0.203 114 D C 1.534 177.881 176.300 0.079 0.000 0.988 114 D CA 0.766 54.843 54.000 0.128 0.000 0.864 114 D CB -0.015 40.916 40.800 0.218 0.000 0.928 114 D HN 0.217 nan 8.370 nan 0.000 0.469 115 L N 0.574 121.833 121.223 0.061 0.000 2.700 115 L HA 0.197 4.533 4.340 -0.007 0.000 0.234 115 L C 2.127 179.087 176.870 0.149 0.000 1.156 115 L CA -0.204 54.649 54.840 0.022 0.000 0.946 115 L CB 0.094 42.068 42.059 -0.141 0.000 1.216 115 L HN -0.027 nan 8.230 nan 0.000 0.493 116 R N 0.757 121.317 120.500 0.100 0.000 2.117 116 R HA -0.195 4.141 4.340 -0.007 0.000 0.243 116 R C 1.362 177.623 176.300 -0.066 0.000 1.143 116 R CA 1.552 57.668 56.100 0.027 0.000 0.968 116 R CB -0.352 29.941 30.300 -0.012 0.000 0.863 116 R HN 0.264 nan 8.270 nan 0.000 0.444 117 K N 0.381 120.765 120.400 -0.026 0.000 2.374 117 K HA 0.275 4.591 4.320 -0.007 0.000 0.196 117 K C 0.097 176.667 176.600 -0.050 0.000 1.023 117 K CA 0.122 56.374 56.287 -0.059 0.000 1.103 117 K CB 1.042 33.500 32.500 -0.070 0.000 0.848 117 K HN 0.248 nan 8.250 nan 0.000 0.528 118 A N 1.395 124.231 122.820 0.028 0.000 2.388 118 A HA 0.466 4.782 4.320 -0.007 0.000 0.257 118 A C 0.484 178.118 177.584 0.085 0.000 1.095 118 A CA -0.248 51.768 52.037 -0.035 0.000 0.791 118 A CB 0.416 19.400 19.000 -0.027 0.000 1.029 118 A HN 0.258 nan 8.150 nan 0.000 0.489 119 G N -0.055 108.710 108.800 -0.058 0.000 2.420 119 G HA2 0.501 4.457 3.960 -0.007 0.000 0.284 119 G HA3 0.501 4.457 3.960 -0.007 0.000 0.284 119 G C -0.799 174.392 174.900 0.485 0.000 1.177 119 G CA -0.325 44.977 45.100 0.337 0.000 0.841 119 G HN 0.860 nan 8.290 nan 0.000 0.527 120 L N 2.265 123.792 121.223 0.507 0.000 2.319 120 L HA 0.652 4.988 4.340 -0.007 0.000 0.281 120 L C -0.973 175.988 176.870 0.152 0.000 1.005 120 L CA -0.991 54.006 54.840 0.262 0.000 0.828 120 L CB 1.623 43.744 42.059 0.104 0.000 1.227 120 L HN 0.384 nan 8.230 nan 0.000 0.415 121 L N 6.722 127.989 121.223 0.074 0.000 2.305 121 L HA 0.629 4.964 4.340 -0.007 0.000 0.284 121 L C -1.085 175.646 176.870 -0.231 0.000 1.013 121 L CA -0.087 54.643 54.840 -0.184 0.000 0.819 121 L CB 1.205 43.169 42.059 -0.159 0.000 1.227 121 L HN 0.549 nan 8.230 nan 0.000 0.417 122 I N 5.540 125.940 120.570 -0.283 0.000 2.330 122 I HA 0.287 4.453 4.170 -0.007 0.000 0.289 122 I C -0.925 175.052 176.117 -0.234 0.000 1.001 122 I CA -0.353 60.831 61.300 -0.193 0.000 1.193 122 I CB 0.966 38.891 38.000 -0.125 0.000 1.345 122 I HN 0.438 nan 8.210 nan 0.000 0.461 123 F N 4.808 124.756 119.950 -0.002 0.000 2.391 123 F HA 0.435 4.957 4.527 -0.008 0.000 0.359 123 F C 0.744 176.535 175.800 -0.015 0.000 1.122 123 F CA -0.718 57.282 58.000 0.000 0.000 1.120 123 F CB 1.449 40.463 39.000 0.024 0.000 1.142 123 F HN 0.448 nan 8.300 nan 0.000 0.483 124 A N 4.288 127.220 122.820 0.188 0.000 2.650 124 A HA 0.320 4.635 4.320 -0.007 0.000 0.320 124 A C 0.146 177.785 177.584 0.090 0.000 1.466 124 A CA -0.440 51.654 52.037 0.095 0.000 1.099 124 A CB -0.608 18.420 19.000 0.047 0.000 1.136 124 A HN 0.684 nan 8.150 nan 0.000 0.532 125 N N 1.335 120.075 118.700 0.067 0.000 2.463 125 N HA 0.269 5.005 4.740 -0.007 0.000 0.270 125 N C 0.157 175.664 175.510 -0.005 0.000 1.205 125 N CA -0.028 53.030 53.050 0.015 0.000 0.974 125 N CB 0.309 38.789 38.487 -0.012 0.000 1.197 125 N HN 0.519 nan 8.380 nan 0.000 0.504 126 K N -0.120 120.266 120.400 -0.023 0.000 3.230 126 K HA -0.188 4.128 4.320 -0.007 0.000 0.285 126 K C 0.068 176.660 176.600 -0.014 0.000 1.196 126 K CA 0.237 56.511 56.287 -0.023 0.000 0.838 126 K CB -1.177 31.308 32.500 -0.025 0.000 1.262 126 K HN 0.612 nan 8.250 nan 0.000 0.492 127 Q N 0.929 120.725 119.800 -0.006 0.000 2.439 127 Q HA -0.145 4.191 4.340 -0.007 0.000 0.211 127 Q C 1.634 177.631 176.000 -0.004 0.000 0.978 127 Q CA 1.827 57.630 55.803 -0.000 0.000 0.897 127 Q CB -0.060 28.685 28.738 0.011 0.000 0.956 127 Q HN 0.654 nan 8.270 nan 0.000 0.483 128 D N -0.552 119.843 120.400 -0.009 0.000 2.269 128 D HA -0.066 4.570 4.640 -0.007 0.000 0.208 128 D C 0.531 176.825 176.300 -0.011 0.000 0.963 128 D CA 0.166 54.160 54.000 -0.009 0.000 0.864 128 D CB 0.036 40.828 40.800 -0.013 0.000 0.936 128 D HN -0.065 nan 8.370 nan 0.000 0.505 129 V N 1.632 121.538 119.914 -0.013 0.000 2.488 129 V HA 0.063 4.179 4.120 -0.007 0.000 0.277 129 V C 0.757 176.843 176.094 -0.012 0.000 1.046 129 V CA -0.719 61.572 62.300 -0.014 0.000 0.986 129 V CB 0.999 32.811 31.823 -0.018 0.000 0.989 129 V HN -0.009 nan 8.190 nan 0.000 0.475 130 K N 3.634 124.027 120.400 -0.011 0.000 2.485 130 K HA 0.117 4.433 4.320 -0.007 0.000 0.277 130 K C 0.683 177.276 176.600 -0.012 0.000 0.990 130 K CA 0.281 56.562 56.287 -0.010 0.000 0.994 130 K CB 0.096 32.591 32.500 -0.009 0.000 0.906 130 K HN 0.780 nan 8.250 nan 0.000 0.488 131 E N -1.298 118.896 120.200 -0.011 0.000 3.286 131 E HA -0.252 4.094 4.350 -0.007 0.000 0.292 131 E C 0.035 176.624 176.600 -0.018 0.000 0.928 131 E CA 0.593 56.985 56.400 -0.013 0.000 0.982 131 E CB -2.122 27.570 29.700 -0.014 0.000 1.500 131 E HN 0.792 nan 8.360 nan 0.000 0.441 132 C N -1.121 118.169 119.300 -0.017 0.000 2.705 132 C HA 0.439 4.895 4.460 -0.007 0.000 0.382 132 C C 1.403 176.380 174.990 -0.022 0.000 1.322 132 C CA -0.937 58.068 59.018 -0.022 0.000 2.290 132 C CB 0.081 27.810 27.740 -0.018 0.000 2.650 132 C HN 0.276 nan 8.230 nan 0.000 0.695 133 M N 3.197 122.778 119.600 -0.031 0.000 2.248 133 M HA 0.200 4.676 4.480 -0.007 0.000 0.345 133 M C 1.151 177.443 176.300 -0.013 0.000 1.243 133 M CA 0.625 55.907 55.300 -0.030 0.000 1.090 133 M CB 0.413 32.982 32.600 -0.052 0.000 1.683 133 M HN 0.992 nan 8.290 nan 0.000 0.450 134 T N -0.319 114.233 114.554 -0.004 0.000 2.828 134 T HA 0.225 4.571 4.350 -0.007 0.000 0.290 134 T C 1.183 175.889 174.700 0.010 0.000 1.019 134 T CA -1.114 60.989 62.100 0.005 0.000 1.031 134 T CB 0.825 69.699 68.868 0.009 0.000 1.001 134 T HN 0.445 nan 8.240 nan 0.000 0.531 135 V N 1.981 121.903 119.914 0.013 0.000 2.332 135 V HA -0.149 3.967 4.120 -0.007 0.000 0.248 135 V C 3.136 179.243 176.094 0.022 0.000 1.055 135 V CA 2.207 64.515 62.300 0.013 0.000 1.038 135 V CB -1.816 30.012 31.823 0.007 0.000 0.651 135 V HN 1.082 nan 8.190 nan 0.000 0.450 136 A N -0.242 122.594 122.820 0.027 0.000 1.902 136 A HA -0.259 4.057 4.320 -0.007 0.000 0.217 136 A C 2.202 179.813 177.584 0.044 0.000 1.181 136 A CA 1.956 54.016 52.037 0.038 0.000 0.623 136 A CB -0.508 18.513 19.000 0.035 0.000 0.818 136 A HN 0.619 nan 8.150 nan 0.000 0.443 137 E N -0.445 119.778 120.200 0.038 0.000 2.110 137 E HA -0.161 4.185 4.350 -0.007 0.000 0.193 137 E C 1.851 178.495 176.600 0.073 0.000 0.988 137 E CA 1.270 57.699 56.400 0.049 0.000 0.804 137 E CB -0.269 29.445 29.700 0.023 0.000 0.745 137 E HN 0.722 nan 8.360 nan 0.000 0.458 138 I N 0.291 120.890 120.570 0.049 0.000 2.286 138 I HA -0.237 3.928 4.170 -0.007 0.000 0.245 138 I C 2.633 178.795 176.117 0.074 0.000 1.104 138 I CA 0.668 62.004 61.300 0.061 0.000 1.397 138 I CB -0.221 37.791 38.000 0.020 0.000 1.072 138 I HN 0.061 nan 8.210 nan 0.000 0.417 139 S N 0.215 115.938 115.700 0.039 0.000 2.370 139 S HA -0.299 4.167 4.470 -0.007 0.000 0.226 139 S C 2.073 176.680 174.600 0.011 0.000 1.033 139 S CA 1.871 60.074 58.200 0.004 0.000 1.011 139 S CB -0.232 63.001 63.200 0.055 0.000 0.852 139 S HN 0.443 nan 8.310 nan 0.000 0.457 140 Q N -0.881 118.952 119.800 0.055 0.000 2.050 140 Q HA -0.131 4.205 4.340 -0.007 0.000 0.202 140 Q C 1.947 177.981 176.000 0.057 0.000 0.980 140 Q CA 1.833 57.666 55.803 0.050 0.000 0.840 140 Q CB -0.369 28.407 28.738 0.064 0.000 0.898 140 Q HN 0.668 nan 8.270 nan 0.000 0.424 141 F N 0.739 120.678 119.950 -0.018 0.000 2.126 141 F HA -0.179 4.343 4.527 -0.007 0.000 0.299 141 F C 1.576 177.371 175.800 -0.008 0.000 1.096 141 F CA 1.331 59.323 58.000 -0.013 0.000 1.255 141 F CB 0.023 39.017 39.000 -0.010 0.000 0.997 141 F HN 0.070 nan 8.300 nan 0.000 0.479 142 L N 0.101 121.381 121.223 0.094 0.000 2.552 142 L HA -0.038 4.298 4.340 -0.007 0.000 0.227 142 L C 0.733 177.599 176.870 -0.007 0.000 1.146 142 L CA 0.510 55.373 54.840 0.038 0.000 0.858 142 L CB -0.622 41.445 42.059 0.013 0.000 0.969 142 L HN 0.116 nan 8.230 nan 0.000 0.451 143 K N -0.466 119.886 120.400 -0.080 0.000 3.096 143 K HA -0.205 4.111 4.320 -0.007 0.000 0.266 143 K C 0.960 177.486 176.600 -0.124 0.000 1.043 143 K CA 0.054 56.286 56.287 -0.092 0.000 0.758 143 K CB -1.765 30.654 32.500 -0.135 0.000 1.260 143 K HN 0.310 nan 8.250 nan 0.000 0.481 144 L N -0.206 120.846 121.223 -0.284 0.000 2.083 144 L HA -0.156 4.180 4.340 -0.007 0.000 0.209 144 L C 2.544 179.104 176.870 -0.517 0.000 1.083 144 L CA 2.136 56.522 54.840 -0.758 0.000 0.752 144 L CB -0.744 40.523 42.059 -1.322 0.000 0.899 144 L HN 0.521 nan 8.230 nan 0.000 0.433 145 T N -4.816 109.720 114.554 -0.029 0.000 3.163 145 T HA -0.037 4.309 4.350 -0.007 0.000 0.260 145 T C 1.636 176.424 174.700 0.147 0.000 1.156 145 T CA 0.845 63.101 62.100 0.260 0.000 1.072 145 T CB -0.091 68.921 68.868 0.239 0.000 0.937 145 T HN 0.126 nan 8.240 nan 0.000 0.528 146 S N 0.611 116.335 115.700 0.040 0.000 2.558 146 S HA 0.344 4.810 4.470 -0.007 0.000 0.217 146 S C 0.676 175.315 174.600 0.066 0.000 0.975 146 S CA -0.353 57.868 58.200 0.034 0.000 0.912 146 S CB -0.329 62.854 63.200 -0.028 0.000 0.776 146 S HN 0.563 nan 8.310 nan 0.000 0.526 147 I N 2.384 122.997 120.570 0.073 0.000 2.517 147 I HA 0.044 4.210 4.170 -0.007 0.000 0.285 147 I C 1.091 177.337 176.117 0.214 0.000 1.106 147 I CA 0.316 61.692 61.300 0.128 0.000 1.402 147 I CB 0.777 38.773 38.000 -0.007 0.000 1.399 147 I HN 0.046 nan 8.210 nan 0.000 0.535 148 K N 2.195 122.700 120.400 0.175 0.000 2.354 148 K HA 0.031 4.347 4.320 -0.007 0.000 0.194 148 K C 0.276 176.947 176.600 0.117 0.000 1.045 148 K CA 0.286 56.656 56.287 0.138 0.000 1.026 148 K CB 0.510 33.062 32.500 0.087 0.000 0.866 148 K HN 0.535 nan 8.250 nan 0.000 0.530 149 D N -0.228 120.247 120.400 0.125 0.000 2.563 149 D HA 0.134 4.769 4.640 -0.007 0.000 0.237 149 D C -0.729 175.444 176.300 -0.211 0.000 1.282 149 D CA -0.227 53.753 54.000 -0.034 0.000 0.816 149 D CB 0.546 41.285 40.800 -0.100 0.000 1.066 149 D HN 0.188 nan 8.370 nan 0.000 0.501 150 H N 0.085 119.249 119.070 0.156 0.000 2.894 150 H HA 0.318 4.870 4.556 -0.007 0.000 0.367 150 H C -0.344 175.157 175.328 0.290 0.000 1.144 150 H CA -0.680 55.477 56.048 0.182 0.000 1.180 150 H CB 1.626 31.488 29.762 0.166 0.000 1.758 150 H HN 0.034 nan 8.280 nan 0.000 0.541 151 Q N 2.465 122.494 119.800 0.382 0.000 2.311 151 Q HA 0.046 4.382 4.340 -0.007 0.000 0.272 151 Q C -0.130 176.257 176.000 0.644 0.000 1.012 151 Q CA 0.368 56.436 55.803 0.442 0.000 0.891 151 Q CB 1.228 30.186 28.738 0.368 0.000 1.201 151 Q HN 0.575 nan 8.270 nan 0.000 0.391 152 W N 2.486 124.000 121.300 0.357 0.000 3.118 152 W HA 0.573 5.229 4.660 -0.006 0.000 0.328 152 W C -1.763 174.519 176.519 -0.394 0.000 1.239 152 W CA -0.773 56.566 57.345 -0.010 0.000 1.176 152 W CB 0.961 30.395 29.460 -0.043 0.000 1.433 152 W HN 0.704 nan 8.180 nan 0.000 0.562 153 H N 1.990 120.591 119.070 -0.781 0.000 2.954 153 H HA 0.587 5.140 4.556 -0.006 0.000 0.361 153 H C -1.838 173.259 175.328 -0.385 0.000 1.122 153 H CA -0.623 54.826 56.048 -0.998 0.000 1.217 153 H CB 2.200 30.685 29.762 -2.129 0.000 1.776 153 H HN 0.621 nan 8.280 nan 0.000 0.533 154 I N 3.761 123.938 120.570 -0.655 0.000 2.412 154 I HA 0.390 4.555 4.170 -0.007 0.000 0.296 154 I C -1.179 174.533 176.117 -0.674 0.000 0.987 154 I CA -0.660 60.381 61.300 -0.431 0.000 1.180 154 I CB 1.185 39.152 38.000 -0.055 0.000 1.340 154 I HN 0.667 nan 8.210 nan 0.000 0.455 155 Q N 5.956 125.553 119.800 -0.339 0.000 2.274 155 Q HA 0.596 4.932 4.340 -0.007 0.000 0.268 155 Q C -1.164 174.904 176.000 0.113 0.000 1.015 155 Q CA -0.533 55.213 55.803 -0.096 0.000 0.775 155 Q CB 2.042 30.809 28.738 0.048 0.000 1.256 155 Q HN 0.751 nan 8.270 nan 0.000 0.442 156 A N 2.358 125.230 122.820 0.087 0.000 2.477 156 A HA 0.558 4.873 4.320 -0.007 0.000 0.246 156 A C 0.053 177.723 177.584 0.143 0.000 1.078 156 A CA 0.388 52.485 52.037 0.099 0.000 0.770 156 A CB -0.576 18.458 19.000 0.056 0.000 1.011 156 A HN 1.157 nan 8.150 nan 0.000 0.494 157 C N 0.022 119.382 119.300 0.101 0.000 3.288 157 C HA 0.763 5.219 4.460 -0.007 0.000 0.318 157 C C -0.575 174.403 174.990 -0.022 0.000 1.356 157 C CA -0.814 58.222 59.018 0.030 0.000 1.359 157 C CB 0.799 28.502 27.740 -0.061 0.000 1.688 157 C HN 1.432 nan 8.230 nan 0.000 0.467 158 C N 2.380 121.651 119.300 -0.047 0.000 2.344 158 C HA 0.777 5.233 4.460 -0.007 0.000 0.326 158 C C 1.379 176.319 174.990 -0.083 0.000 1.201 158 C CA 0.543 59.530 59.018 -0.053 0.000 1.410 158 C CB 0.248 27.972 27.740 -0.027 0.000 2.070 158 C HN 1.532 nan 8.230 nan 0.000 0.445 159 A N 4.656 127.411 122.820 -0.109 0.000 2.119 159 A HA 0.055 4.371 4.320 -0.007 0.000 0.217 159 A C 1.798 179.341 177.584 -0.069 0.000 1.153 159 A CA 1.121 53.083 52.037 -0.124 0.000 0.692 159 A CB -0.282 18.625 19.000 -0.155 0.000 0.799 159 A HN 0.934 nan 8.150 nan 0.000 0.458 160 L N -0.305 120.886 121.223 -0.054 0.000 2.275 160 L HA -0.099 4.237 4.340 -0.007 0.000 0.215 160 L C 2.444 179.307 176.870 -0.012 0.000 1.119 160 L CA 1.679 56.498 54.840 -0.035 0.000 0.790 160 L CB -0.413 41.624 42.059 -0.036 0.000 0.919 160 L HN 0.660 nan 8.230 nan 0.000 0.443 161 T N -6.002 108.544 114.554 -0.014 0.000 2.975 161 T HA 0.296 4.641 4.350 -0.007 0.000 0.261 161 T C 1.428 176.129 174.700 0.002 0.000 0.984 161 T CA 0.481 62.581 62.100 -0.000 0.000 0.911 161 T CB 1.058 69.925 68.868 -0.002 0.000 1.127 161 T HN 0.319 nan 8.240 nan 0.000 0.514 162 G N 1.722 110.513 108.800 -0.016 0.000 2.179 162 G HA2 -0.294 3.662 3.960 -0.007 0.000 0.260 162 G HA3 -0.294 3.662 3.960 -0.007 0.000 0.260 162 G C -0.122 174.773 174.900 -0.008 0.000 0.977 162 G CA 0.307 45.397 45.100 -0.017 0.000 0.641 162 G HN 0.886 nan 8.290 nan 0.000 0.533 163 E N 0.235 120.432 120.200 -0.005 0.000 2.417 163 E HA 0.388 4.734 4.350 -0.007 0.000 0.261 163 E C 1.597 178.212 176.600 0.026 0.000 1.000 163 E CA 1.126 57.535 56.400 0.015 0.000 0.919 163 E CB -0.311 29.397 29.700 0.013 0.000 0.955 163 E HN 1.451 nan 8.360 nan 0.000 0.455 164 G N 3.932 112.773 108.800 0.069 0.000 2.258 164 G HA2 -0.302 3.654 3.960 -0.007 0.000 0.233 164 G HA3 -0.302 3.654 3.960 -0.007 0.000 0.233 164 G C 0.839 175.871 174.900 0.221 0.000 1.006 164 G CA 0.298 45.479 45.100 0.134 0.000 0.620 164 G HN 0.536 nan 8.290 nan 0.000 0.511 165 L N 0.227 121.521 121.223 0.119 0.000 2.109 165 L HA -0.023 4.313 4.340 -0.007 0.000 0.207 165 L C 3.076 180.105 176.870 0.265 0.000 1.086 165 L CA 1.480 56.436 54.840 0.193 0.000 0.760 165 L CB -0.914 41.215 42.059 0.118 0.000 0.910 165 L HN 0.549 nan 8.230 nan 0.000 0.437 166 C N 0.161 119.552 119.300 0.152 0.000 2.413 166 C HA -0.221 4.235 4.460 -0.007 0.000 0.276 166 C C 2.940 177.987 174.990 0.095 0.000 1.236 166 C CA 1.397 60.469 59.018 0.090 0.000 1.735 166 C CB -0.600 27.177 27.740 0.061 0.000 2.031 166 C HN 0.583 nan 8.230 nan 0.000 0.474 167 Q N -0.142 119.739 119.800 0.136 0.000 2.170 167 Q HA -0.063 4.273 4.340 -0.007 0.000 0.203 167 Q C 2.203 178.287 176.000 0.140 0.000 0.976 167 Q CA 1.866 57.744 55.803 0.124 0.000 0.858 167 Q CB -0.456 28.373 28.738 0.151 0.000 0.907 167 Q HN 0.805 nan 8.270 nan 0.000 0.433 168 G N 0.679 109.632 108.800 0.255 0.000 2.402 168 G HA2 -0.208 3.747 3.960 -0.007 0.000 0.216 168 G HA3 -0.208 3.747 3.960 -0.007 0.000 0.216 168 G C 1.350 176.293 174.900 0.072 0.000 1.162 168 G CA 0.550 45.762 45.100 0.187 0.000 0.777 168 G HN 0.287 nan 8.290 nan 0.000 0.539 169 L N 0.240 121.475 121.223 0.021 0.000 2.056 169 L HA -0.028 4.308 4.340 -0.007 0.000 0.207 169 L C 2.902 179.661 176.870 -0.185 0.000 1.078 169 L CA 0.902 55.609 54.840 -0.222 0.000 0.749 169 L CB -0.297 41.581 42.059 -0.301 0.000 0.901 169 L HN 0.112 nan 8.230 nan 0.000 0.433 170 E N -0.622 119.531 120.200 -0.079 0.000 2.110 170 E HA -0.257 4.089 4.350 -0.007 0.000 0.193 170 E C 1.795 178.335 176.600 -0.101 0.000 0.988 170 E CA 1.195 57.548 56.400 -0.078 0.000 0.804 170 E CB -0.321 29.357 29.700 -0.036 0.000 0.745 170 E HN 0.574 nan 8.360 nan 0.000 0.458 171 W N 1.260 122.403 121.300 -0.261 0.000 2.355 171 W HA -0.159 4.498 4.660 -0.005 0.000 0.309 171 W C 2.227 178.576 176.519 -0.283 0.000 1.206 171 W CA 1.737 58.893 57.345 -0.315 0.000 1.284 171 W CB -0.252 28.907 29.460 -0.502 0.000 1.145 171 W HN -0.021 nan 8.180 nan 0.000 0.502 172 M N -0.335 119.091 119.600 -0.289 0.000 2.117 172 M HA -0.298 4.178 4.480 -0.007 0.000 0.262 172 M C 2.180 178.133 176.300 -0.578 0.000 1.065 172 M CA 1.587 56.406 55.300 -0.801 0.000 1.114 172 M CB -0.669 31.287 32.600 -1.073 0.000 1.361 172 M HN -0.020 nan 8.290 nan 0.000 0.408 173 M N 0.125 119.530 119.600 -0.326 0.000 2.106 173 M HA -0.169 4.307 4.480 -0.007 0.000 0.259 173 M C 2.495 178.684 176.300 -0.184 0.000 1.068 173 M CA 2.182 57.399 55.300 -0.138 0.000 1.100 173 M CB -1.566 30.982 32.600 -0.086 0.000 1.351 173 M HN 0.427 nan 8.290 nan 0.000 0.404 174 S N -0.622 114.911 115.700 -0.279 0.000 2.474 174 S HA -0.089 4.376 4.470 -0.007 0.000 0.235 174 S C 1.782 176.187 174.600 -0.326 0.000 0.997 174 S CA 0.788 58.817 58.200 -0.285 0.000 0.949 174 S CB -0.188 62.825 63.200 -0.312 0.000 0.766 174 S HN 0.306 nan 8.310 nan 0.000 0.517 175 R N 0.459 120.724 120.500 -0.393 0.000 2.334 175 R HA 0.518 4.853 4.340 -0.007 0.000 0.216 175 R C 0.409 176.723 176.300 0.024 0.000 0.905 175 R CA -0.217 55.729 56.100 -0.257 0.000 1.064 175 R CB -0.451 29.591 30.300 -0.430 0.000 1.046 175 R HN 0.435 nan 8.270 nan 0.000 0.508 176 L N 0.000 121.238 121.223 0.025 0.000 2.949 176 L HA 0.000 4.336 4.340 -0.007 0.000 0.249 176 L CA 0.000 54.850 54.840 0.017 0.000 0.813 176 L CB 0.000 42.002 42.059 -0.094 0.000 0.961 176 L HN 0.000 nan 8.230 nan 0.000 0.502