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 2gbb_1_B DATA FIRST_RESID 32 DATA SEQUENCE QcGQTAPLIN ERLSYXKDVA GYKAENHLPI EDRIQEEKVI NSAXAQAESL DATA SEQUENCE GLNGESIKPL XVAQINAAKA IQYRYRADWL SQPEPGWQPK PLDDVRANIG DATA SEQUENCE ELSTKILEQI AEELKTcKPA EXGDKAHFIN TIRQHNLTSA DVEAIFSTFN DATA SEQUENCE QVKLK 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 32 Q HA 0.000 nan 4.340 nan 0.000 0.214 32 Q C 0.000 176.028 176.000 0.046 0.000 1.003 32 Q CA 0.000 55.825 55.803 0.036 0.000 1.022 32 Q CB 0.000 28.756 28.738 0.030 0.000 1.108 33 c N 0.538 119.165 118.600 0.045 0.000 2.397 33 c HA 0.701 5.271 4.570 0.000 0.000 0.343 33 c C 1.109 175.237 174.090 0.063 0.000 1.188 33 c CA 0.646 57.010 56.329 0.059 0.000 1.992 33 c CB 0.562 43.102 42.510 0.050 0.000 2.358 33 c HN 0.955 nan 8.230 nan 0.000 0.518 34 G N 2.242 111.095 108.800 0.089 0.000 2.258 34 G HA2 -0.315 3.645 3.960 0.000 0.000 0.274 34 G HA3 -0.315 3.645 3.960 0.000 0.000 0.274 34 G C 0.617 175.559 174.900 0.071 0.000 1.021 34 G CA 1.197 46.353 45.100 0.092 0.000 0.798 34 G HN 0.926 nan 8.290 nan 0.000 0.507 35 Q N -0.684 119.159 119.800 0.071 0.000 2.356 35 Q HA 0.217 4.558 4.340 0.000 0.000 0.205 35 Q C 2.125 178.148 176.000 0.039 0.000 0.901 35 Q CA 1.612 57.443 55.803 0.047 0.000 0.938 35 Q CB -0.023 28.742 28.738 0.045 0.000 1.081 35 Q HN 0.366 nan 8.270 nan 0.000 0.517 36 T N -0.066 114.528 114.554 0.068 0.000 2.737 36 T HA -0.030 4.321 4.350 0.000 0.000 0.265 36 T C 1.807 176.461 174.700 -0.077 0.000 1.038 36 T CA 1.271 63.406 62.100 0.057 0.000 1.144 36 T CB -0.501 68.488 68.868 0.203 0.000 0.866 36 T HN 0.470 nan 8.240 nan 0.000 0.434 37 A N 2.302 125.013 122.820 -0.182 0.000 1.908 37 A HA -0.036 4.284 4.320 0.000 0.000 0.218 37 A C 0.150 177.574 177.584 -0.267 0.000 1.181 37 A CA 1.343 53.139 52.037 -0.402 0.000 0.627 37 A CB -1.636 17.010 19.000 -0.590 0.000 0.818 37 A HN 0.374 nan 8.150 nan 0.000 0.445 38 P HA -0.126 nan 4.420 nan 0.000 0.218 38 P C 1.361 178.624 177.300 -0.063 0.000 1.148 38 P CA 0.866 63.911 63.100 -0.092 0.000 0.822 38 P CB -0.118 31.556 31.700 -0.044 0.000 0.784 39 L N -1.632 119.567 121.223 -0.042 0.000 2.109 39 L HA -0.093 4.248 4.340 0.000 0.000 0.207 39 L C 2.421 179.284 176.870 -0.010 0.000 1.086 39 L CA 1.048 55.885 54.840 -0.005 0.000 0.760 39 L CB -0.726 41.346 42.059 0.021 0.000 0.910 39 L HN -0.096 nan 8.230 nan 0.000 0.437 40 I N 0.267 120.805 120.570 -0.053 0.000 2.208 40 I HA -0.347 3.823 4.170 0.000 0.000 0.245 40 I C 2.313 178.393 176.117 -0.061 0.000 1.097 40 I CA 1.704 62.969 61.300 -0.058 0.000 1.363 40 I CB -0.357 37.566 38.000 -0.129 0.000 1.051 40 I HN 0.372 nan 8.210 nan 0.000 0.413 41 N N 0.985 119.621 118.700 -0.106 0.000 2.106 41 N HA -0.209 4.531 4.740 0.000 0.000 0.188 41 N C 1.716 177.206 175.510 -0.032 0.000 1.029 41 N CA 1.480 54.479 53.050 -0.085 0.000 0.848 41 N CB -0.029 38.388 38.487 -0.116 0.000 1.007 41 N HN 0.289 nan 8.380 nan 0.000 0.423 42 E N -0.016 120.176 120.200 -0.014 0.000 2.147 42 E HA -0.276 4.074 4.350 0.000 0.000 0.199 42 E C 2.051 178.718 176.600 0.110 0.000 1.005 42 E CA 0.908 57.322 56.400 0.024 0.000 0.810 42 E CB -0.171 29.564 29.700 0.057 0.000 0.736 42 E HN 0.365 nan 8.360 nan 0.000 0.460 43 R N 0.812 121.386 120.500 0.123 0.000 2.096 43 R HA -0.110 4.231 4.340 0.000 0.000 0.235 43 R C 2.266 178.680 176.300 0.190 0.000 1.127 43 R CA 0.938 57.151 56.100 0.188 0.000 0.968 43 R CB -0.111 30.251 30.300 0.102 0.000 0.861 43 R HN 0.182 nan 8.270 nan 0.000 0.440 44 L N 0.732 122.012 121.223 0.095 0.000 2.291 44 L HA -0.082 4.258 4.340 0.000 0.000 0.214 44 L C 2.316 179.224 176.870 0.063 0.000 1.120 44 L CA 1.106 55.990 54.840 0.074 0.000 0.799 44 L CB -0.240 41.836 42.059 0.028 0.000 0.925 44 L HN 0.290 nan 8.230 nan 0.000 0.446 45 S N -1.620 114.082 115.700 0.003 0.000 2.507 45 S HA -0.088 4.382 4.470 0.000 0.000 0.235 45 S C 0.693 175.200 174.600 -0.153 0.000 0.988 45 S CA 0.216 58.356 58.200 -0.100 0.000 0.944 45 S CB -0.401 62.676 63.200 -0.206 0.000 0.762 45 S HN 0.248 nan 8.310 nan 0.000 0.526 49 D N 1.171 121.871 120.400 0.501 0.000 2.117 49 D HA -0.085 4.555 4.640 0.000 0.000 0.198 49 D C 1.782 178.297 176.300 0.358 0.000 0.982 49 D CA 1.531 55.842 54.000 0.518 0.000 0.828 49 D CB 0.269 41.288 40.800 0.366 0.000 0.967 49 D HN 0.069 nan 8.370 nan 0.000 0.464 50 V N 1.881 121.951 119.914 0.261 0.000 2.261 50 V HA -0.259 3.861 4.120 0.000 0.000 0.246 50 V C 2.660 178.899 176.094 0.241 0.000 1.047 50 V CA 1.886 64.301 62.300 0.192 0.000 1.015 50 V CB -0.918 30.976 31.823 0.118 0.000 0.642 50 V HN 0.153 nan 8.190 nan 0.000 0.446 51 A N 0.697 123.656 122.820 0.231 0.000 1.873 51 A HA -0.197 4.123 4.320 0.000 0.000 0.218 51 A C 2.446 180.324 177.584 0.489 0.000 1.193 51 A CA 2.393 54.594 52.037 0.273 0.000 0.629 51 A CB -1.473 17.620 19.000 0.155 0.000 0.826 51 A HN 0.557 nan 8.150 nan 0.000 0.447 52 G N -2.022 107.142 108.800 0.607 0.000 2.446 52 G HA2 -0.295 3.665 3.960 0.000 0.000 0.217 52 G HA3 -0.295 3.665 3.960 0.000 0.000 0.217 52 G C 1.591 176.625 174.900 0.224 0.000 1.168 52 G CA 1.358 46.714 45.100 0.426 0.000 0.771 52 G HN 0.599 nan 8.290 nan 0.000 0.551 53 Y N 1.491 121.871 120.300 0.134 0.000 2.145 53 Y HA -0.047 4.503 4.550 0.000 0.000 0.286 53 Y C 2.892 178.814 175.900 0.037 0.000 1.145 53 Y CA 2.092 60.221 58.100 0.048 0.000 1.148 53 Y CB -0.097 38.389 38.460 0.045 0.000 0.981 53 Y HN 0.113 nan 8.280 nan 0.000 0.507 54 K N -0.106 120.463 120.400 0.282 0.000 2.063 54 K HA -0.219 4.101 4.320 0.000 0.000 0.208 54 K C 2.316 178.936 176.600 0.033 0.000 1.048 54 K CA 1.222 57.606 56.287 0.161 0.000 0.928 54 K CB -0.431 32.166 32.500 0.163 0.000 0.713 54 K HN 0.420 nan 8.250 nan 0.000 0.442 55 A N 1.774 124.638 122.820 0.073 0.000 1.877 55 A HA -0.217 4.103 4.320 0.000 0.000 0.216 55 A C 1.942 179.345 177.584 -0.301 0.000 1.186 55 A CA 1.560 53.590 52.037 -0.011 0.000 0.620 55 A CB -0.458 18.670 19.000 0.215 0.000 0.822 55 A HN 0.305 nan 8.150 nan 0.000 0.443 56 E N -0.088 119.955 120.200 -0.262 0.000 2.118 56 E HA -0.161 4.189 4.350 0.000 0.000 0.195 56 E C 0.871 177.254 176.600 -0.361 0.000 0.992 56 E CA 1.210 57.415 56.400 -0.324 0.000 0.804 56 E CB -0.142 29.370 29.700 -0.313 0.000 0.741 56 E HN 0.553 nan 8.360 nan 0.000 0.458 57 N N 0.071 118.576 118.700 -0.326 0.000 2.230 57 N HA 0.007 4.747 4.740 0.000 0.000 0.202 57 N C -0.809 174.709 175.510 0.014 0.000 1.119 57 N CA 0.178 53.138 53.050 -0.150 0.000 0.851 57 N CB 0.451 38.816 38.487 -0.205 0.000 0.990 57 N HN 0.195 nan 8.380 nan 0.000 0.497 58 H N -0.298 118.774 119.070 0.004 0.000 2.692 58 H HA -0.139 4.417 4.556 0.000 0.000 0.316 58 H C -0.492 174.868 175.328 0.054 0.000 1.176 58 H CA 0.376 56.448 56.048 0.039 0.000 1.142 58 H CB -2.078 27.703 29.762 0.030 0.000 1.475 58 H HN 0.236 nan 8.280 nan 0.000 0.423 59 L N 0.807 122.087 121.223 0.095 0.000 2.334 59 L HA 0.456 4.796 4.340 0.000 0.000 0.277 59 L C -1.596 175.337 176.870 0.105 0.000 1.075 59 L CA -2.107 52.797 54.840 0.107 0.000 0.804 59 L CB 0.904 43.034 42.059 0.118 0.000 1.174 59 L HN -0.008 nan 8.230 nan 0.000 0.438 60 P HA 0.119 nan 4.420 nan 0.000 0.272 60 P C 0.625 177.963 177.300 0.064 0.000 1.230 60 P CA -0.499 62.661 63.100 0.101 0.000 0.788 60 P CB 0.810 32.569 31.700 0.098 0.000 0.949 61 I N -0.106 120.481 120.570 0.028 0.000 2.252 61 I HA -0.081 4.090 4.170 0.000 0.000 0.245 61 I C 1.168 177.223 176.117 -0.103 0.000 1.102 61 I CA 1.236 62.455 61.300 -0.134 0.000 1.385 61 I CB -1.099 36.579 38.000 -0.537 0.000 1.064 61 I HN 0.495 nan 8.210 nan 0.000 0.414 62 E N 2.030 122.221 120.200 -0.016 0.000 2.229 62 E HA 0.026 4.376 4.350 0.000 0.000 0.283 62 E C -0.723 175.898 176.600 0.036 0.000 1.030 62 E CA -0.145 56.268 56.400 0.022 0.000 0.836 62 E CB 0.680 30.441 29.700 0.103 0.000 1.068 62 E HN 0.021 nan 8.360 nan 0.000 0.401 63 D N 4.711 125.125 120.400 0.023 0.000 2.420 63 D HA 0.170 4.810 4.640 0.000 0.000 0.255 63 D C 0.515 176.830 176.300 0.025 0.000 1.185 63 D CA -0.349 53.667 54.000 0.027 0.000 0.904 63 D CB 0.623 41.436 40.800 0.022 0.000 1.102 63 D HN 0.516 nan 8.370 nan 0.000 0.534 64 R N 1.791 122.309 120.500 0.029 0.000 2.096 64 R HA -0.115 4.225 4.340 0.000 0.000 0.235 64 R C 2.136 178.449 176.300 0.020 0.000 1.127 64 R CA 1.622 57.737 56.100 0.026 0.000 0.968 64 R CB -0.128 30.189 30.300 0.029 0.000 0.861 64 R HN 0.535 nan 8.270 nan 0.000 0.440 65 I N -0.290 120.291 120.570 0.019 0.000 2.315 65 I HA -0.206 3.965 4.170 0.000 0.000 0.248 65 I C 2.254 178.377 176.117 0.010 0.000 1.117 65 I CA 1.535 62.844 61.300 0.014 0.000 1.404 65 I CB -0.326 37.683 38.000 0.014 0.000 1.071 65 I HN -0.024 nan 8.210 nan 0.000 0.419 66 Q N 1.450 121.256 119.800 0.010 0.000 2.079 66 Q HA -0.210 4.130 4.340 0.000 0.000 0.200 66 Q C 2.069 178.071 176.000 0.004 0.000 0.974 66 Q CA 2.160 57.965 55.803 0.003 0.000 0.840 66 Q CB -0.371 28.367 28.738 -0.001 0.000 0.898 66 Q HN 0.713 nan 8.270 nan 0.000 0.430 67 E N -0.188 120.018 120.200 0.009 0.000 2.110 67 E HA -0.181 4.169 4.350 0.000 0.000 0.193 67 E C 1.912 178.520 176.600 0.013 0.000 0.988 67 E CA 1.137 57.545 56.400 0.012 0.000 0.804 67 E CB 0.011 29.722 29.700 0.018 0.000 0.745 67 E HN 0.402 nan 8.360 nan 0.000 0.458 68 E N 0.969 121.177 120.200 0.012 0.000 2.106 68 E HA -0.146 4.204 4.350 0.000 0.000 0.192 68 E C 1.875 178.479 176.600 0.008 0.000 0.984 68 E CA 0.838 57.245 56.400 0.011 0.000 0.806 68 E CB -0.081 29.626 29.700 0.011 0.000 0.750 68 E HN 0.151 nan 8.360 nan 0.000 0.458 69 K N 0.520 120.923 120.400 0.005 0.000 2.063 69 K HA -0.108 4.212 4.320 0.000 0.000 0.208 69 K C 2.221 178.821 176.600 0.001 0.000 1.048 69 K CA 1.029 57.317 56.287 0.001 0.000 0.928 69 K CB -0.180 32.318 32.500 -0.003 0.000 0.713 69 K HN -0.086 nan 8.250 nan 0.000 0.442 70 V N 1.261 121.176 119.914 0.003 0.000 2.255 70 V HA -0.276 3.844 4.120 0.000 0.000 0.247 70 V C 2.098 178.199 176.094 0.010 0.000 1.051 70 V CA 1.872 64.175 62.300 0.005 0.000 1.018 70 V CB -0.357 31.470 31.823 0.007 0.000 0.641 70 V HN 0.277 nan 8.190 nan 0.000 0.445 71 I N 0.396 120.974 120.570 0.013 0.000 2.226 71 I HA -0.212 3.958 4.170 0.000 0.000 0.245 71 I C 2.334 178.458 176.117 0.011 0.000 1.100 71 I CA 1.393 62.701 61.300 0.015 0.000 1.374 71 I CB -0.553 37.456 38.000 0.016 0.000 1.057 71 I HN 0.354 nan 8.210 nan 0.000 0.413 72 N N 0.613 119.318 118.700 0.008 0.000 2.104 72 N HA -0.144 4.596 4.740 0.000 0.000 0.190 72 N C 1.982 177.495 175.510 0.005 0.000 1.024 72 N CA 1.789 54.842 53.050 0.006 0.000 0.853 72 N CB -0.465 38.025 38.487 0.005 0.000 1.008 72 N HN 0.308 nan 8.380 nan 0.000 0.424 73 S N 0.900 116.602 115.700 0.005 0.000 2.371 73 S HA 0.099 4.569 4.470 0.000 0.000 0.224 73 S C 1.323 175.927 174.600 0.007 0.000 1.029 73 S CA 0.532 58.734 58.200 0.004 0.000 0.978 73 S CB -0.301 62.899 63.200 0.001 0.000 0.833 73 S HN 0.525 nan 8.310 nan 0.000 0.466 77 Q N 0.423 120.226 119.800 0.005 0.000 2.045 77 Q HA -0.174 4.167 4.340 0.000 0.000 0.206 77 Q C 2.120 178.124 176.000 0.007 0.000 0.991 77 Q CA 2.527 58.334 55.803 0.007 0.000 0.851 77 Q CB -0.268 28.476 28.738 0.010 0.000 0.911 77 Q HN 0.850 nan 8.270 nan 0.000 0.418 78 A N 1.356 124.181 122.820 0.007 0.000 1.978 78 A HA -0.270 4.050 4.320 0.000 0.000 0.220 78 A C 1.916 179.499 177.584 -0.001 0.000 1.170 78 A CA 1.835 53.874 52.037 0.004 0.000 0.636 78 A CB -0.822 18.180 19.000 0.003 0.000 0.810 78 A HN 0.725 nan 8.150 nan 0.000 0.448 79 E N 0.165 120.364 120.200 -0.001 0.000 2.028 79 E HA -0.162 4.188 4.350 0.000 0.000 0.191 79 E C 1.978 178.577 176.600 -0.002 0.000 0.988 79 E CA 1.685 58.083 56.400 -0.003 0.000 0.799 79 E CB -0.536 29.163 29.700 -0.002 0.000 0.755 79 E HN 0.443 nan 8.360 nan 0.000 0.447 80 S N 1.171 116.871 115.700 -0.000 0.000 2.374 80 S HA -0.118 4.353 4.470 0.000 0.000 0.227 80 S C 2.025 176.625 174.600 0.000 0.000 1.037 80 S CA 1.388 59.588 58.200 0.000 0.000 1.024 80 S CB -0.274 62.927 63.200 0.002 0.000 0.861 80 S HN 0.294 nan 8.310 nan 0.000 0.456 81 L N 0.409 121.632 121.223 0.001 0.000 2.478 81 L HA 0.154 4.495 4.340 0.000 0.000 0.223 81 L C 1.590 178.458 176.870 -0.003 0.000 1.140 81 L CA 0.463 55.304 54.840 0.001 0.000 0.842 81 L CB -0.441 41.620 42.059 0.005 0.000 0.953 81 L HN 0.536 nan 8.230 nan 0.000 0.452 82 G N 0.470 109.266 108.800 -0.006 0.000 2.140 82 G HA2 -0.232 3.728 3.960 0.000 0.000 0.211 82 G HA3 -0.232 3.728 3.960 0.000 0.000 0.211 82 G C -0.110 174.780 174.900 -0.016 0.000 1.013 82 G CA -0.391 44.703 45.100 -0.010 0.000 0.705 82 G HN 0.180 nan 8.290 nan 0.000 0.508 83 L N 0.084 121.297 121.223 -0.016 0.000 2.322 83 L HA 0.451 4.791 4.340 0.000 0.000 0.279 83 L C 0.468 177.324 176.870 -0.022 0.000 1.036 83 L CA -1.234 53.591 54.840 -0.024 0.000 0.807 83 L CB 1.099 43.144 42.059 -0.023 0.000 1.226 83 L HN -0.023 nan 8.230 nan 0.000 0.433 84 N N 2.424 121.106 118.700 -0.029 0.000 2.394 84 N HA 0.138 4.878 4.740 0.000 0.000 0.288 84 N C 0.756 176.251 175.510 -0.026 0.000 1.272 84 N CA 1.198 54.233 53.050 -0.026 0.000 1.004 84 N CB 0.380 38.847 38.487 -0.033 0.000 1.393 84 N HN 0.884 nan 8.380 nan 0.000 0.488 85 G N 3.023 111.813 108.800 -0.016 0.000 4.163 85 G HA2 -0.405 3.555 3.960 0.000 0.000 0.300 85 G HA3 -0.405 3.555 3.960 0.000 0.000 0.300 85 G C 0.903 175.797 174.900 -0.010 0.000 1.488 85 G CA 0.501 45.594 45.100 -0.011 0.000 1.052 85 G HN 0.531 nan 8.290 nan 0.000 0.687 86 E N 0.970 121.162 120.200 -0.013 0.000 2.158 86 E HA 0.060 4.410 4.350 0.000 0.000 0.191 86 E C 2.664 179.254 176.600 -0.017 0.000 0.982 86 E CA 1.786 58.178 56.400 -0.012 0.000 0.823 86 E CB -0.152 29.541 29.700 -0.013 0.000 0.766 86 E HN 0.738 nan 8.360 nan 0.000 0.468 87 S N 0.052 115.736 115.700 -0.026 0.000 2.481 87 S HA -0.045 4.425 4.470 0.000 0.000 0.231 87 S C 1.863 176.443 174.600 -0.033 0.000 0.996 87 S CA 0.282 58.459 58.200 -0.038 0.000 0.942 87 S CB -0.037 63.129 63.200 -0.057 0.000 0.768 87 S HN 0.236 nan 8.310 nan 0.000 0.520 88 I N 1.793 122.351 120.570 -0.020 0.000 2.480 88 I HA 0.068 4.239 4.170 0.000 0.000 0.251 88 I C 2.514 178.639 176.117 0.013 0.000 1.124 88 I CA 0.862 62.159 61.300 -0.004 0.000 1.444 88 I CB -0.891 37.109 38.000 -0.000 0.000 1.098 88 I HN 0.379 nan 8.210 nan 0.000 0.428 89 K N 1.277 121.682 120.400 0.009 0.000 2.059 89 K HA -0.191 4.129 4.320 0.000 0.000 0.212 89 K C -0.584 176.029 176.600 0.022 0.000 1.050 89 K CA 1.955 58.251 56.287 0.015 0.000 0.927 89 K CB -0.783 31.724 32.500 0.010 0.000 0.714 89 K HN 0.180 nan 8.250 nan 0.000 0.447 90 P HA -0.123 nan 4.420 nan 0.000 0.218 90 P C 0.665 177.991 177.300 0.043 0.000 1.149 90 P CA 0.772 63.886 63.100 0.024 0.000 0.817 90 P CB 0.117 31.823 31.700 0.010 0.000 0.785 94 A N -0.006 122.853 122.820 0.066 0.000 1.917 94 A HA -0.298 4.023 4.320 0.000 0.000 0.219 94 A C 1.890 179.524 177.584 0.083 0.000 1.182 94 A CA 2.613 54.698 52.037 0.080 0.000 0.633 94 A CB -0.413 18.647 19.000 0.100 0.000 0.819 94 A HN 0.691 nan 8.150 nan 0.000 0.448 95 Q N -0.759 119.092 119.800 0.084 0.000 2.049 95 Q HA -0.052 4.288 4.340 0.000 0.000 0.198 95 Q C 2.109 178.142 176.000 0.055 0.000 0.971 95 Q CA 1.372 57.219 55.803 0.074 0.000 0.833 95 Q CB -0.279 28.505 28.738 0.077 0.000 0.896 95 Q HN 0.741 nan 8.270 nan 0.000 0.434 96 I N 1.376 121.975 120.570 0.049 0.000 2.163 96 I HA -0.315 3.855 4.170 0.000 0.000 0.243 96 I C 1.768 177.907 176.117 0.036 0.000 1.085 96 I CA 0.930 62.252 61.300 0.036 0.000 1.347 96 I CB -0.349 37.671 38.000 0.033 0.000 1.044 96 I HN 0.222 nan 8.210 nan 0.000 0.408 97 N N 1.087 119.816 118.700 0.048 0.000 2.120 97 N HA -0.138 4.602 4.740 0.000 0.000 0.188 97 N C 1.884 177.425 175.510 0.052 0.000 1.024 97 N CA 1.639 54.724 53.050 0.057 0.000 0.852 97 N CB -0.476 38.049 38.487 0.063 0.000 1.003 97 N HN 0.374 nan 8.380 nan 0.000 0.424 98 A N 0.839 123.688 122.820 0.048 0.000 1.902 98 A HA 0.003 4.323 4.320 0.000 0.000 0.217 98 A C 2.348 179.945 177.584 0.022 0.000 1.181 98 A CA 2.018 54.077 52.037 0.038 0.000 0.623 98 A CB -0.944 18.083 19.000 0.045 0.000 0.818 98 A HN 0.318 nan 8.150 nan 0.000 0.443 99 A N -0.212 122.623 122.820 0.024 0.000 1.877 99 A HA -0.170 4.150 4.320 0.000 0.000 0.216 99 A C 2.130 179.700 177.584 -0.022 0.000 1.186 99 A CA 1.808 53.855 52.037 0.016 0.000 0.620 99 A CB -0.451 18.565 19.000 0.026 0.000 0.822 99 A HN 0.535 nan 8.150 nan 0.000 0.443 100 K N -0.363 120.008 120.400 -0.049 0.000 2.057 100 K HA -0.086 4.235 4.320 0.000 0.000 0.207 100 K C 2.343 178.871 176.600 -0.121 0.000 1.049 100 K CA 1.110 57.292 56.287 -0.175 0.000 0.931 100 K CB -0.363 32.056 32.500 -0.135 0.000 0.714 100 K HN 0.445 nan 8.250 nan 0.000 0.440 101 A N 1.715 124.568 122.820 0.054 0.000 1.908 101 A HA -0.182 4.138 4.320 0.000 0.000 0.218 101 A C 2.145 179.728 177.584 -0.002 0.000 1.181 101 A CA 1.382 53.483 52.037 0.107 0.000 0.627 101 A CB -0.648 18.387 19.000 0.058 0.000 0.818 101 A HN 0.183 nan 8.150 nan 0.000 0.445 102 I N -0.588 119.955 120.570 -0.045 0.000 2.127 102 I HA -0.372 3.798 4.170 0.000 0.000 0.241 102 I C 2.883 178.964 176.117 -0.061 0.000 1.075 102 I CA 1.940 63.185 61.300 -0.091 0.000 1.334 102 I CB -0.469 37.527 38.000 -0.007 0.000 1.040 102 I HN 0.457 nan 8.210 nan 0.000 0.405 103 Q N -0.454 119.329 119.800 -0.029 0.000 2.050 103 Q HA -0.236 4.105 4.340 0.000 0.000 0.202 103 Q C 2.261 178.223 176.000 -0.063 0.000 0.980 103 Q CA 1.809 57.592 55.803 -0.034 0.000 0.840 103 Q CB -0.282 28.380 28.738 -0.127 0.000 0.898 103 Q HN 0.458 nan 8.270 nan 0.000 0.424 104 Y N 0.659 120.931 120.300 -0.046 0.000 2.165 104 Y HA -0.209 4.341 4.550 0.000 0.000 0.286 104 Y C 2.257 178.074 175.900 -0.139 0.000 1.155 104 Y CA 1.274 59.335 58.100 -0.066 0.000 1.164 104 Y CB -0.174 38.253 38.460 -0.054 0.000 0.978 104 Y HN 0.035 nan 8.280 nan 0.000 0.513 105 R N -1.807 118.655 120.500 -0.063 0.000 2.115 105 R HA -0.138 4.202 4.340 0.000 0.000 0.226 105 R C 1.936 177.978 176.300 -0.430 0.000 1.100 105 R CA 1.200 57.150 56.100 -0.250 0.000 0.980 105 R CB -0.529 29.557 30.300 -0.358 0.000 0.875 105 R HN 0.309 nan 8.270 nan 0.000 0.445 106 Y N 0.903 120.918 120.300 -0.476 0.000 2.181 106 Y HA -0.164 4.386 4.550 0.000 0.000 0.288 106 Y C 2.471 177.814 175.900 -0.928 0.000 1.146 106 Y CA 1.222 58.727 58.100 -0.992 0.000 1.164 106 Y CB -0.085 37.556 38.460 -1.366 0.000 0.982 106 Y HN -0.114 nan 8.280 nan 0.000 0.515 107 R N -0.110 120.238 120.500 -0.252 0.000 2.081 107 R HA -0.137 4.203 4.340 0.000 0.000 0.235 107 R C 2.412 178.731 176.300 0.031 0.000 1.131 107 R CA 1.163 57.274 56.100 0.018 0.000 0.960 107 R CB -1.259 29.120 30.300 0.130 0.000 0.856 107 R HN 0.384 nan 8.270 nan 0.000 0.436 108 A N 1.646 124.444 122.820 -0.036 0.000 1.877 108 A HA -0.186 4.135 4.320 0.000 0.000 0.216 108 A C 1.727 179.299 177.584 -0.020 0.000 1.186 108 A CA 1.880 53.905 52.037 -0.020 0.000 0.620 108 A CB -0.440 18.528 19.000 -0.053 0.000 0.822 108 A HN 0.163 nan 8.150 nan 0.000 0.443 109 D N -1.238 119.094 120.400 -0.114 0.000 2.144 109 D HA -0.138 4.502 4.640 0.000 0.000 0.199 109 D C 1.620 177.992 176.300 0.121 0.000 0.984 109 D CA 0.834 54.800 54.000 -0.056 0.000 0.834 109 D CB -0.311 40.403 40.800 -0.144 0.000 0.955 109 D HN 0.666 nan 8.370 nan 0.000 0.465 110 W N 1.043 122.398 121.300 0.091 0.000 2.465 110 W HA 0.057 4.717 4.660 0.000 0.000 0.268 110 W C 2.016 178.574 176.519 0.064 0.000 1.242 110 W CA 0.089 57.483 57.345 0.082 0.000 1.248 110 W CB -0.944 28.569 29.460 0.090 0.000 1.118 110 W HN 0.082 nan 8.180 nan 0.000 0.587 111 L N 0.462 121.844 121.223 0.265 0.000 2.083 111 L HA -0.236 4.104 4.340 0.000 0.000 0.209 111 L C 2.324 179.275 176.870 0.135 0.000 1.083 111 L CA 2.104 57.047 54.840 0.173 0.000 0.752 111 L CB -0.905 41.229 42.059 0.125 0.000 0.899 111 L HN -0.062 nan 8.230 nan 0.000 0.433 112 S N -2.786 112.990 115.700 0.127 0.000 2.520 112 S HA 0.117 4.587 4.470 0.000 0.000 0.219 112 S C 0.845 175.509 174.600 0.108 0.000 1.028 112 S CA -0.442 57.815 58.200 0.096 0.000 0.921 112 S CB 0.436 63.677 63.200 0.068 0.000 0.844 112 S HN 0.358 nan 8.310 nan 0.000 0.495 113 Q N 2.241 122.137 119.800 0.159 0.000 3.230 113 Q HA 0.374 4.714 4.340 0.000 0.000 0.303 113 Q C -2.897 173.264 176.000 0.268 0.000 0.884 113 Q CA -1.843 54.064 55.803 0.174 0.000 0.859 113 Q CB 1.666 30.497 28.738 0.154 0.000 1.432 113 Q HN 0.306 nan 8.270 nan 0.000 0.403 114 P HA -0.097 nan 4.420 nan 0.000 0.268 114 P C -0.522 176.798 177.300 0.033 0.000 1.208 114 P CA 0.270 63.415 63.100 0.075 0.000 0.777 114 P CB 0.808 32.511 31.700 0.006 0.000 0.875 115 E N 2.744 122.865 120.200 -0.132 0.000 2.121 115 E HA 0.178 4.528 4.350 0.000 0.000 0.255 115 E C -1.622 174.951 176.600 -0.044 0.000 0.906 115 E CA -1.678 54.711 56.400 -0.019 0.000 0.745 115 E CB 0.793 30.530 29.700 0.062 0.000 1.155 115 E HN 0.324 nan 8.360 nan 0.000 0.424 116 P HA -0.154 nan 4.420 nan 0.000 0.216 116 P C 1.313 178.611 177.300 -0.004 0.000 1.153 116 P CA 0.889 63.975 63.100 -0.022 0.000 0.858 116 P CB 0.285 31.982 31.700 -0.005 0.000 0.789 117 G N -2.234 106.591 108.800 0.042 0.000 2.598 117 G HA2 -0.169 3.791 3.960 0.000 0.000 0.215 117 G HA3 -0.169 3.791 3.960 0.000 0.000 0.215 117 G C -0.001 174.955 174.900 0.094 0.000 1.131 117 G CA -0.381 44.753 45.100 0.057 0.000 0.785 117 G HN 0.284 nan 8.290 nan 0.000 0.539 118 W N 2.524 123.757 121.300 -0.111 0.000 2.481 118 W HA 0.341 5.001 4.660 0.000 0.000 0.320 118 W C -0.792 175.638 176.519 -0.149 0.000 1.209 118 W CA -0.689 56.580 57.345 -0.128 0.000 1.400 118 W CB 0.564 29.917 29.460 -0.179 0.000 1.361 118 W HN 0.079 nan 8.180 nan 0.000 0.456 119 Q N 6.832 126.244 119.800 -0.646 0.000 2.400 119 Q HA 0.312 4.652 4.340 0.000 0.000 0.255 119 Q C -2.262 173.302 176.000 -0.726 0.000 1.008 119 Q CA -2.175 53.307 55.803 -0.533 0.000 0.841 119 Q CB 1.168 29.716 28.738 -0.316 0.000 1.220 119 Q HN 0.309 nan 8.270 nan 0.000 0.474 120 P HA 0.081 nan 4.420 nan 0.000 0.271 120 P C -0.178 177.029 177.300 -0.154 0.000 1.216 120 P CA -0.072 62.834 63.100 -0.323 0.000 0.771 120 P CB 0.817 32.534 31.700 0.027 0.000 0.864 121 K N 3.857 124.188 120.400 -0.115 0.000 2.219 121 K HA 0.220 4.540 4.320 0.000 0.000 0.258 121 K C -2.147 174.452 176.600 -0.002 0.000 1.008 121 K CA -1.420 54.835 56.287 -0.053 0.000 0.928 121 K CB -0.526 31.955 32.500 -0.032 0.000 0.983 121 K HN 0.347 nan 8.250 nan 0.000 0.484 122 P HA -0.079 nan 4.420 nan 0.000 0.265 122 P C 0.558 177.679 177.300 -0.298 0.000 1.193 122 P CA 0.139 63.183 63.100 -0.093 0.000 0.765 122 P CB 0.501 32.173 31.700 -0.047 0.000 0.823 123 L N 2.705 123.491 121.223 -0.728 0.000 2.093 123 L HA -0.170 4.170 4.340 0.000 0.000 0.208 123 L C 1.712 178.380 176.870 -0.338 0.000 1.085 123 L CA 2.119 56.556 54.840 -0.672 0.000 0.755 123 L CB -0.464 40.952 42.059 -1.071 0.000 0.904 123 L HN 0.469 nan 8.230 nan 0.000 0.435 124 D N -0.872 119.362 120.400 -0.276 0.000 2.117 124 D HA -0.257 4.383 4.640 0.000 0.000 0.197 124 D C 1.504 177.719 176.300 -0.141 0.000 0.987 124 D CA 1.534 55.435 54.000 -0.165 0.000 0.829 124 D CB -0.528 40.203 40.800 -0.115 0.000 0.961 124 D HN 0.269 nan 8.370 nan 0.000 0.460 125 D N 0.208 120.528 120.400 -0.134 0.000 2.117 125 D HA -0.100 4.541 4.640 0.000 0.000 0.197 125 D C 2.311 178.519 176.300 -0.152 0.000 0.987 125 D CA 0.934 54.867 54.000 -0.112 0.000 0.829 125 D CB -0.300 40.452 40.800 -0.080 0.000 0.961 125 D HN 0.175 nan 8.370 nan 0.000 0.460 126 V N 0.570 120.387 119.914 -0.161 0.000 2.358 126 V HA -0.199 3.921 4.120 0.000 0.000 0.246 126 V C 2.410 178.337 176.094 -0.279 0.000 1.047 126 V CA 1.484 63.657 62.300 -0.211 0.000 1.035 126 V CB -0.352 31.431 31.823 -0.066 0.000 0.658 126 V HN 0.117 nan 8.190 nan 0.000 0.452 127 R N 0.018 120.404 120.500 -0.190 0.000 2.105 127 R HA -0.175 4.165 4.340 0.000 0.000 0.239 127 R C 2.369 178.574 176.300 -0.159 0.000 1.135 127 R CA 1.593 57.599 56.100 -0.157 0.000 0.967 127 R CB -0.543 29.685 30.300 -0.119 0.000 0.861 127 R HN 0.553 nan 8.270 nan 0.000 0.442 128 A N 1.073 123.800 122.820 -0.156 0.000 1.969 128 A HA -0.142 4.178 4.320 0.000 0.000 0.218 128 A C 1.648 179.130 177.584 -0.170 0.000 1.169 128 A CA 1.328 53.286 52.037 -0.131 0.000 0.635 128 A CB -0.322 18.616 19.000 -0.102 0.000 0.810 128 A HN 0.245 nan 8.150 nan 0.000 0.445 129 N N 0.341 118.875 118.700 -0.276 0.000 2.142 129 N HA -0.081 4.659 4.740 0.000 0.000 0.186 129 N C 1.542 176.827 175.510 -0.375 0.000 1.023 129 N CA 1.475 54.298 53.050 -0.379 0.000 0.852 129 N CB -0.472 37.577 38.487 -0.730 0.000 0.998 129 N HN 0.552 nan 8.380 nan 0.000 0.424 130 I N 0.391 120.715 120.570 -0.410 0.000 2.208 130 I HA -0.189 3.981 4.170 0.000 0.000 0.245 130 I C 2.347 178.406 176.117 -0.097 0.000 1.097 130 I CA 1.400 62.576 61.300 -0.206 0.000 1.363 130 I CB -0.627 37.285 38.000 -0.145 0.000 1.051 130 I HN 0.171 nan 8.210 nan 0.000 0.413 131 G N -0.202 108.540 108.800 -0.096 0.000 2.418 131 G HA2 -0.248 3.712 3.960 0.000 0.000 0.217 131 G HA3 -0.248 3.712 3.960 0.000 0.000 0.217 131 G C 1.567 176.444 174.900 -0.038 0.000 1.158 131 G CA 0.506 45.574 45.100 -0.053 0.000 0.771 131 G HN 0.379 nan 8.290 nan 0.000 0.545 132 E N -0.428 119.741 120.200 -0.052 0.000 2.085 132 E HA -0.113 4.237 4.350 0.000 0.000 0.194 132 E C 2.450 179.046 176.600 -0.007 0.000 0.994 132 E CA 0.596 56.979 56.400 -0.029 0.000 0.801 132 E CB -0.073 29.605 29.700 -0.038 0.000 0.743 132 E HN 0.239 nan 8.360 nan 0.000 0.453 133 L N 0.627 121.847 121.223 -0.005 0.000 2.056 133 L HA -0.104 4.236 4.340 0.000 0.000 0.207 133 L C 2.418 179.306 176.870 0.031 0.000 1.078 133 L CA 1.401 56.258 54.840 0.027 0.000 0.749 133 L CB -1.140 40.952 42.059 0.055 0.000 0.901 133 L HN 0.036 nan 8.230 nan 0.000 0.433 134 S N -1.089 114.624 115.700 0.022 0.000 2.383 134 S HA -0.209 4.261 4.470 0.000 0.000 0.229 134 S C 1.974 176.593 174.600 0.032 0.000 1.030 134 S CA 1.775 59.993 58.200 0.030 0.000 1.002 134 S CB -0.330 62.882 63.200 0.020 0.000 0.829 134 S HN 0.461 nan 8.310 nan 0.000 0.467 135 T N 2.028 116.594 114.554 0.020 0.000 2.708 135 T HA -0.077 4.274 4.350 0.000 0.000 0.266 135 T C 1.775 176.492 174.700 0.028 0.000 1.037 135 T CA 1.221 63.332 62.100 0.019 0.000 1.146 135 T CB -0.194 68.678 68.868 0.008 0.000 0.865 135 T HN 0.433 nan 8.240 nan 0.000 0.435 136 K N 0.396 120.814 120.400 0.031 0.000 2.148 136 K HA 0.060 4.380 4.320 0.000 0.000 0.204 136 K C 2.166 178.798 176.600 0.053 0.000 1.050 136 K CA 0.951 57.261 56.287 0.038 0.000 0.942 136 K CB -0.250 32.272 32.500 0.036 0.000 0.724 136 K HN 0.350 nan 8.250 nan 0.000 0.446 137 I N 1.312 121.919 120.570 0.060 0.000 2.179 137 I HA -0.307 3.863 4.170 0.000 0.000 0.242 137 I C 2.212 178.389 176.117 0.099 0.000 1.088 137 I CA 1.352 62.704 61.300 0.087 0.000 1.357 137 I CB -0.254 37.800 38.000 0.090 0.000 1.051 137 I HN 0.099 nan 8.210 nan 0.000 0.409 138 L N 0.080 121.348 121.223 0.074 0.000 2.027 138 L HA -0.192 4.148 4.340 0.000 0.000 0.206 138 L C 2.514 179.416 176.870 0.052 0.000 1.074 138 L CA 1.411 56.288 54.840 0.062 0.000 0.745 138 L CB -0.705 41.379 42.059 0.043 0.000 0.898 138 L HN 0.231 nan 8.230 nan 0.000 0.433 139 E N -0.187 120.039 120.200 0.044 0.000 2.070 139 E HA -0.332 4.018 4.350 0.000 0.000 0.197 139 E C 2.183 178.813 176.600 0.049 0.000 1.004 139 E CA 1.615 58.038 56.400 0.038 0.000 0.805 139 E CB -0.129 29.591 29.700 0.032 0.000 0.744 139 E HN 0.309 nan 8.360 nan 0.000 0.451 140 Q N 0.764 120.604 119.800 0.066 0.000 2.124 140 Q HA -0.106 4.234 4.340 0.000 0.000 0.202 140 Q C 1.915 177.979 176.000 0.106 0.000 0.977 140 Q CA 1.238 57.092 55.803 0.083 0.000 0.850 140 Q CB -0.131 28.665 28.738 0.096 0.000 0.901 140 Q HN 0.323 nan 8.270 nan 0.000 0.429 141 I N -0.169 120.473 120.570 0.121 0.000 2.179 141 I HA -0.287 3.883 4.170 0.000 0.000 0.242 141 I C 2.147 178.282 176.117 0.031 0.000 1.088 141 I CA 1.005 62.368 61.300 0.105 0.000 1.357 141 I CB -0.485 37.571 38.000 0.094 0.000 1.051 141 I HN 0.270 nan 8.210 nan 0.000 0.409 142 A N 0.687 123.521 122.820 0.024 0.000 1.851 142 A HA -0.282 4.038 4.320 0.000 0.000 0.216 142 A C 2.178 179.768 177.584 0.011 0.000 1.195 142 A CA 2.115 54.156 52.037 0.007 0.000 0.622 142 A CB -0.872 18.134 19.000 0.009 0.000 0.831 142 A HN 0.471 nan 8.150 nan 0.000 0.444 143 E N -0.487 119.727 120.200 0.024 0.000 2.086 143 E HA -0.271 4.080 4.350 0.000 0.000 0.200 143 E C 2.041 178.658 176.600 0.029 0.000 1.012 143 E CA 1.660 58.075 56.400 0.026 0.000 0.812 143 E CB -0.262 29.457 29.700 0.033 0.000 0.743 143 E HN 0.766 nan 8.360 nan 0.000 0.453 144 E N 0.065 120.292 120.200 0.044 0.000 2.106 144 E HA -0.163 4.187 4.350 0.000 0.000 0.192 144 E C 1.918 178.529 176.600 0.019 0.000 0.984 144 E CA 0.460 56.890 56.400 0.051 0.000 0.806 144 E CB 0.105 29.867 29.700 0.104 0.000 0.750 144 E HN 0.064 nan 8.360 nan 0.000 0.458 145 L N 0.971 122.190 121.223 -0.007 0.000 2.109 145 L HA -0.122 4.218 4.340 0.000 0.000 0.207 145 L C 1.840 178.696 176.870 -0.023 0.000 1.086 145 L CA 1.701 56.519 54.840 -0.036 0.000 0.760 145 L CB -0.207 41.814 42.059 -0.063 0.000 0.910 145 L HN -0.050 nan 8.230 nan 0.000 0.437 146 K N -1.600 118.793 120.400 -0.011 0.000 2.243 146 K HA -0.022 4.298 4.320 0.000 0.000 0.201 146 K C 1.529 178.127 176.600 -0.003 0.000 1.051 146 K CA 1.224 57.507 56.287 -0.008 0.000 0.970 146 K CB 0.121 32.619 32.500 -0.003 0.000 0.755 146 K HN 0.538 nan 8.250 nan 0.000 0.465 147 T N -1.397 113.159 114.554 0.003 0.000 2.435 147 T HA 0.040 4.390 4.350 0.000 0.000 0.177 147 T C 1.209 175.913 174.700 0.007 0.000 0.716 147 T CA -0.094 62.010 62.100 0.006 0.000 1.523 147 T CB -0.754 68.121 68.868 0.012 0.000 2.878 147 T HN 0.294 nan 8.240 nan 0.000 0.405 148 c N 2.817 121.426 118.600 0.014 0.000 2.641 148 c HA 0.405 4.975 4.570 0.000 0.000 0.412 148 c C 0.376 174.474 174.090 0.012 0.000 1.312 148 c CA -1.276 55.063 56.329 0.016 0.000 1.838 148 c CB -1.247 41.278 42.510 0.026 0.000 2.682 148 c HN 0.692 nan 8.230 nan 0.000 0.627 149 K N 3.947 124.352 120.400 0.010 0.000 2.312 149 K HA 0.236 4.557 4.320 0.000 0.000 0.287 149 K C -1.758 174.848 176.600 0.009 0.000 1.062 149 K CA -1.113 55.176 56.287 0.004 0.000 0.934 149 K CB 0.626 33.127 32.500 0.002 0.000 1.027 149 K HN 0.462 nan 8.250 nan 0.000 0.478 150 P HA -0.232 nan 4.420 nan 0.000 0.243 150 P C 0.128 177.438 177.300 0.016 0.000 1.190 150 P CA 0.769 63.872 63.100 0.005 0.000 0.757 150 P CB 0.096 31.779 31.700 -0.028 0.000 0.870 151 A N -1.162 121.667 122.820 0.015 0.000 1.871 151 A HA -0.059 4.261 4.320 0.000 0.000 0.211 151 A C 1.438 179.035 177.584 0.022 0.000 1.207 151 A CA 0.447 52.495 52.037 0.019 0.000 0.620 151 A CB -0.581 18.426 19.000 0.011 0.000 0.860 151 A HN 0.158 nan 8.150 nan 0.000 0.450 155 D N 0.474 120.991 120.400 0.195 0.000 2.466 155 D HA 0.299 4.940 4.640 0.000 0.000 0.262 155 D C 1.320 177.585 176.300 -0.058 0.000 1.177 155 D CA -0.836 53.268 54.000 0.173 0.000 1.035 155 D CB 1.465 42.331 40.800 0.109 0.000 1.105 155 D HN 0.398 nan 8.370 nan 0.000 0.551 156 K N -0.519 119.623 120.400 -0.430 0.000 2.057 156 K HA -0.087 4.233 4.320 0.000 0.000 0.206 156 K C 1.952 178.360 176.600 -0.320 0.000 1.050 156 K CA 1.101 56.842 56.287 -0.910 0.000 0.935 156 K CB -0.419 31.611 32.500 -0.784 0.000 0.715 156 K HN 0.477 nan 8.250 nan 0.000 0.439 157 A N 0.565 123.311 122.820 -0.123 0.000 1.933 157 A HA -0.194 4.126 4.320 0.000 0.000 0.218 157 A C 1.675 179.217 177.584 -0.070 0.000 1.175 157 A CA 1.754 53.748 52.037 -0.072 0.000 0.628 157 A CB -0.801 18.173 19.000 -0.043 0.000 0.814 157 A HN 0.414 nan 8.150 nan 0.000 0.444 158 H N -2.239 116.817 119.070 -0.025 0.000 2.326 158 H HA -0.010 4.547 4.556 0.000 0.000 0.301 158 H C 1.703 177.049 175.328 0.029 0.000 1.081 158 H CA 1.694 57.751 56.048 0.015 0.000 1.334 158 H CB -0.446 29.346 29.762 0.050 0.000 1.385 158 H HN 0.488 nan 8.280 nan 0.000 0.504 159 F N 0.527 120.461 119.950 -0.025 0.000 2.091 159 F HA -0.244 4.283 4.527 0.000 0.000 0.299 159 F C 2.123 177.862 175.800 -0.101 0.000 1.103 159 F CA 1.131 59.084 58.000 -0.078 0.000 1.228 159 F CB -0.222 38.697 39.000 -0.135 0.000 0.984 159 F HN 0.127 nan 8.300 nan 0.000 0.477 160 I N -0.171 120.415 120.570 0.027 0.000 2.286 160 I HA -0.274 3.897 4.170 0.000 0.000 0.245 160 I C 2.124 178.196 176.117 -0.075 0.000 1.104 160 I CA 1.439 62.719 61.300 -0.034 0.000 1.397 160 I CB -1.577 36.389 38.000 -0.056 0.000 1.072 160 I HN 0.213 nan 8.210 nan 0.000 0.417 161 N N 0.547 119.189 118.700 -0.096 0.000 2.188 161 N HA -0.152 4.588 4.740 0.000 0.000 0.184 161 N C 1.672 177.119 175.510 -0.105 0.000 1.018 161 N CA 1.953 54.937 53.050 -0.110 0.000 0.858 161 N CB 0.070 38.462 38.487 -0.157 0.000 0.989 161 N HN 0.197 nan 8.380 nan 0.000 0.426 162 T N -0.038 114.442 114.554 -0.123 0.000 2.809 162 T HA 0.142 4.492 4.350 0.000 0.000 0.260 162 T C 0.670 175.268 174.700 -0.169 0.000 1.039 162 T CA 0.584 62.598 62.100 -0.143 0.000 1.141 162 T CB 0.041 68.809 68.868 -0.168 0.000 0.869 162 T HN 0.115 nan 8.240 nan 0.000 0.437 163 I N 2.517 122.954 120.570 -0.222 0.000 2.269 163 I HA 0.312 4.482 4.170 0.000 0.000 0.293 163 I C 0.193 176.244 176.117 -0.110 0.000 1.106 163 I CA -0.205 60.975 61.300 -0.200 0.000 1.248 163 I CB 0.131 37.950 38.000 -0.301 0.000 1.444 163 I HN -0.002 nan 8.210 nan 0.000 0.497 164 R N 5.777 126.227 120.500 -0.083 0.000 2.512 164 R HA 0.464 4.804 4.340 0.000 0.000 0.291 164 R C -1.584 174.696 176.300 -0.035 0.000 1.097 164 R CA -0.550 55.518 56.100 -0.054 0.000 0.940 164 R CB 1.263 31.532 30.300 -0.052 0.000 1.198 164 R HN 0.408 nan 8.270 nan 0.000 0.429 165 Q N 2.399 122.186 119.800 -0.022 0.000 2.353 165 Q HA 0.128 4.469 4.340 0.000 0.000 0.275 165 Q C -1.361 174.648 176.000 0.014 0.000 1.029 165 Q CA -0.929 54.876 55.803 0.003 0.000 0.848 165 Q CB 1.774 30.510 28.738 -0.003 0.000 1.390 165 Q HN 0.716 nan 8.270 nan 0.000 0.401 166 H N 2.445 121.479 119.070 -0.060 0.000 2.972 166 H HA 0.039 4.595 4.556 0.000 0.000 0.343 166 H C 0.218 175.432 175.328 -0.191 0.000 1.054 166 H CA 1.658 57.640 56.048 -0.111 0.000 1.412 166 H CB 0.412 30.122 29.762 -0.087 0.000 1.385 166 H HN 0.589 nan 8.280 nan 0.000 0.600 167 N N 1.310 119.559 118.700 -0.752 0.000 2.901 167 N HA -0.211 4.529 4.740 0.000 0.000 0.248 167 N C -1.119 174.196 175.510 -0.325 0.000 1.044 167 N CA 0.826 53.477 53.050 -0.665 0.000 0.847 167 N CB -1.285 36.655 38.487 -0.912 0.000 1.127 167 N HN 0.551 nan 8.380 nan 0.000 0.562 168 L N 1.267 122.365 121.223 -0.209 0.000 2.333 168 L HA 0.490 4.830 4.340 0.000 0.000 0.280 168 L C 0.709 177.526 176.870 -0.088 0.000 1.004 168 L CA -0.271 54.502 54.840 -0.111 0.000 0.820 168 L CB 1.491 43.508 42.059 -0.071 0.000 1.247 168 L HN 0.237 nan 8.230 nan 0.000 0.416 169 T N -0.551 113.967 114.554 -0.062 0.000 2.910 169 T HA 0.289 4.639 4.350 0.000 0.000 0.279 169 T C 1.093 175.782 174.700 -0.019 0.000 0.989 169 T CA -0.495 61.577 62.100 -0.047 0.000 0.968 169 T CB 1.555 70.397 68.868 -0.043 0.000 1.135 169 T HN 0.534 nan 8.240 nan 0.000 0.562 170 S N 0.429 116.120 115.700 -0.014 0.000 2.382 170 S HA -0.037 4.434 4.470 0.000 0.000 0.228 170 S C 2.475 177.088 174.600 0.022 0.000 1.027 170 S CA 0.992 59.193 58.200 0.002 0.000 0.991 170 S CB -0.996 62.200 63.200 -0.007 0.000 0.823 170 S HN 0.880 nan 8.310 nan 0.000 0.469 171 A N 2.255 125.084 122.820 0.015 0.000 1.933 171 A HA -0.176 4.145 4.320 0.000 0.000 0.218 171 A C 1.830 179.441 177.584 0.045 0.000 1.175 171 A CA 1.632 53.687 52.037 0.028 0.000 0.628 171 A CB -0.629 18.380 19.000 0.016 0.000 0.814 171 A HN 0.373 nan 8.150 nan 0.000 0.444 172 D N -0.154 120.267 120.400 0.035 0.000 2.097 172 D HA -0.112 4.528 4.640 0.000 0.000 0.195 172 D C 2.103 178.454 176.300 0.086 0.000 0.989 172 D CA 1.646 55.675 54.000 0.048 0.000 0.827 172 D CB -0.382 40.432 40.800 0.024 0.000 0.966 172 D HN 0.258 nan 8.370 nan 0.000 0.456 173 V N 1.399 121.366 119.914 0.088 0.000 2.358 173 V HA -0.201 3.919 4.120 0.000 0.000 0.246 173 V C 2.281 178.520 176.094 0.241 0.000 1.047 173 V CA 1.515 63.909 62.300 0.157 0.000 1.035 173 V CB -0.527 31.363 31.823 0.111 0.000 0.658 173 V HN 0.159 nan 8.190 nan 0.000 0.452 174 E N 0.683 120.981 120.200 0.163 0.000 2.085 174 E HA -0.224 4.126 4.350 0.000 0.000 0.194 174 E C 2.308 179.014 176.600 0.177 0.000 0.994 174 E CA 1.435 57.939 56.400 0.173 0.000 0.801 174 E CB -0.372 29.390 29.700 0.104 0.000 0.743 174 E HN 0.608 nan 8.360 nan 0.000 0.453 175 A N 0.936 123.835 122.820 0.133 0.000 1.930 175 A HA -0.145 4.175 4.320 0.000 0.000 0.217 175 A C 2.153 179.819 177.584 0.136 0.000 1.175 175 A CA 0.956 53.058 52.037 0.109 0.000 0.627 175 A CB -0.491 18.559 19.000 0.083 0.000 0.815 175 A HN 0.135 nan 8.150 nan 0.000 0.443 176 I N -1.914 118.775 120.570 0.198 0.000 2.179 176 I HA -0.216 3.954 4.170 0.000 0.000 0.242 176 I C 2.331 178.596 176.117 0.247 0.000 1.088 176 I CA 1.507 62.967 61.300 0.266 0.000 1.357 176 I CB -0.367 37.853 38.000 0.366 0.000 1.051 176 I HN 0.426 nan 8.210 nan 0.000 0.409 177 F N 1.962 121.921 119.950 0.015 0.000 2.102 177 F HA -0.290 4.237 4.527 0.000 0.000 0.298 177 F C 2.893 178.587 175.800 -0.176 0.000 1.105 177 F CA 1.804 59.525 58.000 -0.464 0.000 1.239 177 F CB -0.579 38.141 39.000 -0.467 0.000 0.991 177 F HN 0.136 nan 8.300 nan 0.000 0.474 178 S N -0.842 114.808 115.700 -0.084 0.000 2.382 178 S HA -0.205 4.266 4.470 0.000 0.000 0.228 178 S C 2.076 176.597 174.600 -0.133 0.000 1.027 178 S CA 1.681 59.795 58.200 -0.143 0.000 0.991 178 S CB -1.534 61.664 63.200 -0.003 0.000 0.823 178 S HN 0.611 nan 8.310 nan 0.000 0.469 179 T N -1.252 113.279 114.554 -0.039 0.000 2.857 179 T HA 0.015 4.365 4.350 0.000 0.000 0.266 179 T C 1.511 176.196 174.700 -0.026 0.000 1.048 179 T CA 0.874 62.964 62.100 -0.015 0.000 1.139 179 T CB -0.919 67.975 68.868 0.043 0.000 0.874 179 T HN 0.366 nan 8.240 nan 0.000 0.455 180 F N 3.339 123.187 119.950 -0.169 0.000 2.095 180 F HA -0.049 4.478 4.527 0.000 0.000 0.298 180 F C 1.932 177.591 175.800 -0.235 0.000 1.104 180 F CA 1.351 59.254 58.000 -0.162 0.000 1.232 180 F CB -0.612 38.288 39.000 -0.166 0.000 0.987 180 F HN 0.075 nan 8.300 nan 0.000 0.475 181 N N 0.415 118.890 118.700 -0.375 0.000 2.573 181 N HA -0.115 4.626 4.740 0.000 0.000 0.187 181 N C 1.059 176.387 175.510 -0.303 0.000 1.107 181 N CA 0.839 53.636 53.050 -0.422 0.000 0.918 181 N CB -0.180 38.024 38.487 -0.473 0.000 0.966 181 N HN 0.599 nan 8.380 nan 0.000 0.448 182 Q N -0.271 119.383 119.800 -0.244 0.000 2.247 182 Q HA 0.192 4.532 4.340 0.000 0.000 0.211 182 Q C -0.199 175.703 176.000 -0.162 0.000 0.861 182 Q CA -0.151 55.551 55.803 -0.168 0.000 0.949 182 Q CB 1.154 29.824 28.738 -0.115 0.000 1.115 182 Q HN -0.009 nan 8.270 nan 0.000 0.507 183 V N 2.315 122.093 119.914 -0.227 0.000 2.655 183 V HA 0.074 4.194 4.120 0.000 0.000 0.300 183 V C 0.249 176.235 176.094 -0.180 0.000 1.044 183 V CA 0.348 62.529 62.300 -0.197 0.000 1.095 183 V CB 0.575 32.247 31.823 -0.251 0.000 0.952 183 V HN 0.095 nan 8.190 nan 0.000 0.485 184 K N 4.353 124.681 120.400 -0.121 0.000 2.464 184 K HA 0.551 4.871 4.320 0.000 0.000 0.253 184 K C -0.888 175.668 176.600 -0.072 0.000 0.933 184 K CA -0.847 55.382 56.287 -0.097 0.000 0.801 184 K CB 2.581 35.034 32.500 -0.077 0.000 1.271 184 K HN 0.414 nan 8.250 nan 0.000 0.430 185 L N 2.219 123.403 121.223 -0.064 0.000 2.483 185 L HA 0.180 4.521 4.340 0.000 0.000 0.276 185 L C 0.472 177.320 176.870 -0.036 0.000 1.213 185 L CA 0.612 55.425 54.840 -0.045 0.000 0.843 185 L CB 0.084 42.120 42.059 -0.038 0.000 1.107 185 L HN 0.494 nan 8.230 nan 0.000 0.487 186 K N 0.000 120.383 120.400 -0.028 0.000 2.780 186 K HA 0.000 4.320 4.320 0.000 0.000 0.191 186 K CA 0.000 56.274 56.287 -0.022 0.000 0.838 186 K CB 0.000 32.486 32.500 -0.023 0.000 1.064 186 K HN 0.000 nan 8.250 nan 0.000 0.543