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 2a52_1_D DATA FIRST_RESID 66 DATA SEQUENCE SKTFIKYVSG IPDYFKQSFP EGFTWERTTT YEDGGFLTAH QDTSLDGDCL DATA SEQUENCE VYKVKILGNN FPADGPVMQN KAGRWEPATE IVYEVDGVLR GQVLMALKCP DATA SEQUENCE GGRHLTCHLH TTYRSKKPAS ALKMPGFHFE DHRIEIMEEV EKGKCYKQYE DATA SEQUENCE AAVGRYCDAA PSKLGHN 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 66 S HA 0.000 nan 4.470 nan 0.000 0.327 66 S C 0.000 174.716 174.600 0.193 0.000 1.055 66 S CA 0.000 58.234 58.200 0.056 0.000 1.107 66 S CB 0.000 63.313 63.200 0.189 0.000 0.593 67 K N 0.658 121.065 120.400 0.011 0.000 2.525 67 K HA 0.077 4.397 4.320 0.000 0.000 0.192 67 K C 1.466 177.880 176.600 -0.310 0.000 1.029 67 K CA 0.703 56.722 56.287 -0.446 0.000 1.029 67 K CB -0.357 31.262 32.500 -1.468 0.000 0.814 67 K HN 0.527 nan 8.250 nan 0.000 0.503 68 T N 0.674 115.331 114.554 0.171 0.000 2.962 68 T HA -0.033 4.317 4.350 0.000 0.000 0.270 68 T C 0.384 175.002 174.700 -0.138 0.000 1.088 68 T CA 0.708 62.894 62.100 0.143 0.000 1.127 68 T CB -0.157 68.837 68.868 0.210 0.000 0.883 68 T HN 0.042 nan 8.240 nan 0.000 0.493 69 F N 1.949 121.938 119.950 0.064 0.000 2.425 69 F HA 0.501 5.027 4.527 -0.002 0.000 0.354 69 F C 0.024 175.773 175.800 -0.086 0.000 1.162 69 F CA -0.917 57.089 58.000 0.010 0.000 1.250 69 F CB -0.344 38.666 39.000 0.016 0.000 1.579 69 F HN -0.028 nan 8.300 nan 0.000 0.589 70 I N 1.812 122.385 120.570 0.004 0.000 2.607 70 I HA 0.236 4.406 4.170 0.000 0.000 0.290 70 I C -0.486 175.540 176.117 -0.151 0.000 1.129 70 I CA -1.065 60.130 61.300 -0.175 0.000 1.042 70 I CB 2.506 40.304 38.000 -0.337 0.000 1.242 70 I HN 0.171 nan 8.210 nan 0.000 0.421 71 K N 6.022 126.302 120.400 -0.200 0.000 2.284 71 K HA 0.351 4.672 4.320 0.000 0.000 0.287 71 K C -1.540 174.923 176.600 -0.227 0.000 1.081 71 K CA -0.202 56.010 56.287 -0.124 0.000 0.910 71 K CB 0.441 32.891 32.500 -0.084 0.000 1.088 71 K HN 0.381 nan 8.250 nan 0.000 0.478 72 Y N 3.058 123.316 120.300 -0.070 0.000 2.323 72 Y HA 0.246 4.796 4.550 -0.000 0.000 0.331 72 Y C 0.494 176.332 175.900 -0.103 0.000 1.092 72 Y CA -0.527 57.507 58.100 -0.110 0.000 1.150 72 Y CB 1.471 39.855 38.460 -0.127 0.000 1.200 72 Y HN 0.356 nan 8.280 nan 0.000 0.472 73 V N -0.817 119.101 119.914 0.006 0.000 3.204 73 V HA 0.829 4.950 4.120 0.000 0.000 0.316 73 V C 0.232 176.291 176.094 -0.058 0.000 1.160 73 V CA -0.876 61.412 62.300 -0.019 0.000 1.044 73 V CB 1.245 33.051 31.823 -0.029 0.000 1.136 73 V HN 0.971 nan 8.190 nan 0.000 0.455 74 S N 0.597 116.287 115.700 -0.016 0.000 3.368 74 S HA -0.175 4.296 4.470 0.000 0.000 0.632 74 S C 1.122 175.730 174.600 0.014 0.000 2.690 74 S CA 0.847 59.060 58.200 0.022 0.000 3.124 74 S CB -1.788 61.432 63.200 0.033 0.000 0.317 74 S HN 2.235 nan 8.310 nan 0.000 1.617 75 G N 0.231 109.079 108.800 0.079 0.000 2.848 75 G HA2 0.315 4.275 3.960 0.000 0.000 0.208 75 G HA3 0.315 4.275 3.960 0.000 0.000 0.208 75 G C 0.283 175.164 174.900 -0.031 0.000 1.152 75 G CA 0.214 45.346 45.100 0.054 0.000 0.789 75 G HN 0.566 nan 8.290 nan 0.000 0.531 76 I N 2.174 122.668 120.570 -0.126 0.000 2.505 76 I HA 0.142 4.313 4.170 0.000 0.000 0.287 76 I C -1.906 174.018 176.117 -0.321 0.000 1.104 76 I CA -1.781 59.379 61.300 -0.234 0.000 1.387 76 I CB 1.008 38.772 38.000 -0.393 0.000 1.404 76 I HN -0.094 nan 8.210 nan 0.000 0.528 77 P HA -0.048 nan 4.420 nan 0.000 0.266 77 P C -0.668 176.266 177.300 -0.610 0.000 1.195 77 P CA -0.027 62.878 63.100 -0.324 0.000 0.768 77 P CB 0.458 32.054 31.700 -0.173 0.000 0.838 78 D N 1.862 121.902 120.400 -0.600 0.000 2.485 78 D HA 0.043 4.684 4.640 0.000 0.000 0.229 78 D C 0.634 176.735 176.300 -0.332 0.000 1.101 78 D CA -0.559 53.001 54.000 -0.735 0.000 0.906 78 D CB -0.031 40.462 40.800 -0.513 0.000 1.019 78 D HN 0.296 nan 8.370 nan 0.000 0.516 79 Y N 3.670 123.657 120.300 -0.521 0.000 2.193 79 Y HA -0.256 4.295 4.550 0.002 0.000 0.285 79 Y C 1.183 176.726 175.900 -0.596 0.000 1.166 79 Y CA 1.832 59.575 58.100 -0.595 0.000 1.181 79 Y CB -0.149 37.803 38.460 -0.847 0.000 0.976 79 Y HN 0.364 nan 8.280 nan 0.000 0.520 80 F N 0.001 119.845 119.950 -0.178 0.000 2.098 80 F HA -0.098 4.429 4.527 -0.000 0.000 0.294 80 F C 2.223 178.047 175.800 0.040 0.000 1.107 80 F CA 1.462 59.284 58.000 -0.297 0.000 1.234 80 F CB -0.485 38.336 39.000 -0.298 0.000 1.002 80 F HN -0.218 nan 8.300 nan 0.000 0.472 81 K N 0.194 120.767 120.400 0.289 0.000 2.439 81 K HA -0.102 4.218 4.320 0.000 0.000 0.197 81 K C 1.646 178.381 176.600 0.225 0.000 1.041 81 K CA 0.634 57.125 56.287 0.340 0.000 0.970 81 K CB -0.237 32.361 32.500 0.163 0.000 0.773 81 K HN 0.433 nan 8.250 nan 0.000 0.479 82 Q N -0.202 119.610 119.800 0.019 0.000 2.432 82 Q HA 0.048 4.389 4.340 0.000 0.000 0.205 82 Q C 1.038 176.978 176.000 -0.099 0.000 0.945 82 Q CA 0.526 56.292 55.803 -0.061 0.000 0.924 82 Q CB 0.467 29.104 28.738 -0.169 0.000 1.016 82 Q HN 0.090 nan 8.270 nan 0.000 0.503 83 S N -0.036 115.569 115.700 -0.158 0.000 2.605 83 S HA 0.149 4.620 4.470 0.000 0.000 0.217 83 S C -0.182 174.206 174.600 -0.353 0.000 0.958 83 S CA -0.057 57.959 58.200 -0.308 0.000 0.919 83 S CB 0.147 63.129 63.200 -0.364 0.000 0.780 83 S HN 0.138 nan 8.310 nan 0.000 0.507 84 F N 2.094 122.067 119.950 0.039 0.000 2.399 84 F HA 0.376 4.904 4.527 0.001 0.000 0.328 84 F C -1.385 174.424 175.800 0.015 0.000 1.084 84 F CA -2.125 55.901 58.000 0.043 0.000 1.053 84 F CB 0.745 39.776 39.000 0.051 0.000 1.209 84 F HN -0.116 nan 8.300 nan 0.000 0.502 85 P HA 0.054 nan 4.420 nan 0.000 0.249 85 P C 0.401 177.803 177.300 0.170 0.000 1.229 85 P CA 0.640 63.904 63.100 0.272 0.000 0.788 85 P CB 0.301 32.093 31.700 0.153 0.000 1.072 86 E N 0.571 120.789 120.200 0.030 0.000 2.047 86 E HA 0.166 4.516 4.350 0.000 0.000 0.191 86 E C 1.428 177.970 176.600 -0.097 0.000 0.987 86 E CA 1.539 57.923 56.400 -0.026 0.000 0.799 86 E CB -0.646 29.027 29.700 -0.046 0.000 0.752 86 E HN 0.338 nan 8.360 nan 0.000 0.449 87 G N -0.670 107.951 108.800 -0.298 0.000 2.472 87 G HA2 -0.001 3.959 3.960 0.000 0.000 0.205 87 G HA3 -0.001 3.959 3.960 0.000 0.000 0.205 87 G C -0.716 174.072 174.900 -0.186 0.000 1.270 87 G CA -0.510 44.310 45.100 -0.467 0.000 0.974 87 G HN 0.400 nan 8.290 nan 0.000 0.542 88 F N -2.067 117.801 119.950 -0.137 0.000 2.741 88 F HA 0.879 5.407 4.527 0.001 0.000 0.313 88 F C -0.016 175.813 175.800 0.049 0.000 1.153 88 F CA -0.261 57.729 58.000 -0.017 0.000 0.931 88 F CB 1.341 40.383 39.000 0.069 0.000 1.335 88 F HN 1.273 nan 8.300 nan 0.000 0.460 89 T N -1.318 113.419 114.554 0.305 0.000 2.930 89 T HA 0.747 5.097 4.350 0.000 0.000 0.290 89 T C -1.424 173.482 174.700 0.344 0.000 1.052 89 T CA -0.628 61.520 62.100 0.082 0.000 1.017 89 T CB 2.252 71.057 68.868 -0.104 0.000 1.137 89 T HN 1.238 nan 8.240 nan 0.000 0.511 90 W N 0.865 122.176 121.300 0.018 0.000 3.033 90 W HA 0.727 5.387 4.660 -0.000 0.000 0.336 90 W C -1.347 175.043 176.519 -0.216 0.000 1.173 90 W CA -1.037 56.277 57.345 -0.053 0.000 1.185 90 W CB 1.226 30.709 29.460 0.039 0.000 1.425 90 W HN 1.029 nan 8.180 nan 0.000 0.536 91 E N 2.357 122.664 120.200 0.179 0.000 2.272 91 E HA 0.727 5.077 4.350 0.000 0.000 0.269 91 E C -1.570 175.137 176.600 0.177 0.000 0.877 91 E CA -1.077 55.399 56.400 0.126 0.000 0.755 91 E CB 3.392 33.123 29.700 0.052 0.000 1.192 91 E HN 0.577 nan 8.360 nan 0.000 0.422 92 R N 1.678 122.320 120.500 0.238 0.000 2.626 92 R HA 0.402 4.742 4.340 0.000 0.000 0.274 92 R C -1.584 174.813 176.300 0.161 0.000 1.031 92 R CA -0.405 55.793 56.100 0.163 0.000 0.898 92 R CB 2.654 33.058 30.300 0.174 0.000 1.222 92 R HN 0.652 nan 8.270 nan 0.000 0.455 93 T N 2.283 116.918 114.554 0.135 0.000 2.812 93 T HA 0.345 4.695 4.350 0.000 0.000 0.282 93 T C -0.920 173.884 174.700 0.174 0.000 0.990 93 T CA -0.366 61.839 62.100 0.175 0.000 0.960 93 T CB 1.731 70.697 68.868 0.163 0.000 0.948 93 T HN 0.454 nan 8.240 nan 0.000 0.438 94 T N 3.376 118.037 114.554 0.178 0.000 2.758 94 T HA 0.534 4.884 4.350 0.000 0.000 0.285 94 T C 0.354 175.121 174.700 0.112 0.000 0.981 94 T CA -0.705 61.445 62.100 0.083 0.000 0.965 94 T CB 0.763 69.676 68.868 0.075 0.000 0.927 94 T HN 0.711 nan 8.240 nan 0.000 0.448 95 T N 1.564 116.107 114.554 -0.018 0.000 2.771 95 T HA 0.584 4.934 4.350 0.000 0.000 0.281 95 T C -0.710 173.855 174.700 -0.224 0.000 0.982 95 T CA -0.721 61.286 62.100 -0.156 0.000 0.978 95 T CB 0.298 69.114 68.868 -0.087 0.000 0.930 95 T HN 0.367 nan 8.240 nan 0.000 0.447 96 Y N 1.870 122.013 120.300 -0.263 0.000 2.310 96 Y HA 0.263 4.813 4.550 0.000 0.000 0.326 96 Y C 1.889 177.702 175.900 -0.145 0.000 1.151 96 Y CA -1.044 56.986 58.100 -0.117 0.000 1.195 96 Y CB 1.431 39.858 38.460 -0.054 0.000 1.210 96 Y HN 0.855 nan 8.280 nan 0.000 0.483 97 E N -0.265 119.977 120.200 0.071 0.000 2.265 97 E HA -0.206 4.144 4.350 0.000 0.000 0.196 97 E C 0.349 176.963 176.600 0.024 0.000 0.996 97 E CA 1.596 58.016 56.400 0.033 0.000 0.832 97 E CB -0.096 29.634 29.700 0.051 0.000 0.756 97 E HN 0.719 nan 8.360 nan 0.000 0.491 98 D N -0.546 119.883 120.400 0.049 0.000 2.342 98 D HA 0.129 4.769 4.640 0.000 0.000 0.221 98 D C 1.238 177.512 176.300 -0.042 0.000 1.101 98 D CA 0.354 54.365 54.000 0.019 0.000 0.837 98 D CB 0.636 41.466 40.800 0.050 0.000 0.938 98 D HN 0.346 nan 8.370 nan 0.000 0.508 99 G N -0.821 107.900 108.800 -0.130 0.000 2.231 99 G HA2 -0.134 3.826 3.960 0.000 0.000 0.206 99 G HA3 -0.134 3.826 3.960 0.000 0.000 0.206 99 G C 0.691 175.322 174.900 -0.448 0.000 0.996 99 G CA -0.172 44.791 45.100 -0.229 0.000 0.645 99 G HN 0.730 nan 8.290 nan 0.000 0.498 100 G N -0.058 108.402 108.800 -0.568 0.000 2.491 100 G HA2 0.505 4.466 3.960 0.000 0.000 0.242 100 G HA3 0.505 4.466 3.960 0.000 0.000 0.242 100 G C -0.590 173.752 174.900 -0.929 0.000 1.266 100 G CA -0.083 44.278 45.100 -1.231 0.000 0.844 100 G HN 0.372 nan 8.290 nan 0.000 0.571 101 F N 0.789 120.388 119.950 -0.584 0.000 2.540 101 F HA 0.459 4.986 4.527 0.000 0.000 0.317 101 F C -0.155 175.689 175.800 0.073 0.000 1.104 101 F CA -1.008 56.928 58.000 -0.106 0.000 0.913 101 F CB 2.460 41.426 39.000 -0.056 0.000 1.170 101 F HN 0.178 nan 8.300 nan 0.000 0.450 102 L N 3.601 125.087 121.223 0.439 0.000 2.415 102 L HA 0.510 4.850 4.340 0.000 0.000 0.268 102 L C -1.036 176.024 176.870 0.317 0.000 0.984 102 L CA 0.037 55.136 54.840 0.433 0.000 0.853 102 L CB 1.292 43.678 42.059 0.546 0.000 1.215 102 L HN 0.582 nan 8.230 nan 0.000 0.419 103 T N 3.984 118.689 114.554 0.252 0.000 2.824 103 T HA 0.833 5.184 4.350 0.000 0.000 0.280 103 T C -0.200 174.612 174.700 0.187 0.000 0.995 103 T CA -0.356 61.862 62.100 0.197 0.000 1.009 103 T CB 1.650 70.599 68.868 0.135 0.000 0.955 103 T HN 0.752 nan 8.240 nan 0.000 0.452 104 A N 2.720 125.667 122.820 0.211 0.000 2.486 104 A HA 0.680 5.000 4.320 0.000 0.000 0.300 104 A C -1.285 176.350 177.584 0.085 0.000 1.048 104 A CA -0.740 51.403 52.037 0.177 0.000 0.696 104 A CB 1.346 20.527 19.000 0.301 0.000 1.278 104 A HN 0.866 nan 8.150 nan 0.000 0.405 105 H N 2.160 121.117 119.070 -0.189 0.000 2.538 105 H HA 0.630 5.186 4.556 -0.000 0.000 0.353 105 H C -1.483 173.488 175.328 -0.596 0.000 1.109 105 H CA -0.235 55.612 56.048 -0.335 0.000 1.192 105 H CB 1.868 31.526 29.762 -0.172 0.000 1.555 105 H HN 0.710 nan 8.280 nan 0.000 0.518 106 Q N 3.576 122.590 119.800 -1.310 0.000 2.397 106 Q HA 0.249 4.589 4.340 0.000 0.000 0.275 106 Q C -1.687 173.825 176.000 -0.813 0.000 1.090 106 Q CA -0.783 54.365 55.803 -1.092 0.000 0.809 106 Q CB 2.586 30.206 28.738 -1.865 0.000 1.362 106 Q HN 0.852 nan 8.270 nan 0.000 0.431 107 D N 0.680 120.861 120.400 -0.365 0.000 2.375 107 D HA 0.427 5.068 4.640 0.000 0.000 0.247 107 D C -1.371 174.830 176.300 -0.165 0.000 1.061 107 D CA -0.075 53.797 54.000 -0.213 0.000 0.834 107 D CB 1.538 42.314 40.800 -0.041 0.000 1.247 107 D HN 0.252 nan 8.370 nan 0.000 0.489 108 T N 2.428 116.816 114.554 -0.277 0.000 2.770 108 T HA 0.563 4.913 4.350 0.000 0.000 0.283 108 T C -0.620 173.978 174.700 -0.169 0.000 0.988 108 T CA -0.675 61.284 62.100 -0.234 0.000 0.957 108 T CB 1.041 69.414 68.868 -0.824 0.000 0.930 108 T HN 0.427 nan 8.240 nan 0.000 0.443 109 S N 2.783 118.496 115.700 0.023 0.000 2.671 109 S HA 0.836 5.306 4.470 0.000 0.000 0.299 109 S C -1.223 173.471 174.600 0.156 0.000 1.116 109 S CA -1.050 57.186 58.200 0.060 0.000 0.912 109 S CB 1.577 64.796 63.200 0.032 0.000 1.130 109 S HN 0.471 nan 8.310 nan 0.000 0.501 110 L N 1.742 123.070 121.223 0.175 0.000 2.343 110 L HA 0.597 4.937 4.340 0.000 0.000 0.278 110 L C -1.371 175.543 176.870 0.075 0.000 0.996 110 L CA -0.153 54.778 54.840 0.151 0.000 0.831 110 L CB 1.370 43.567 42.059 0.229 0.000 1.232 110 L HN 0.862 nan 8.230 nan 0.000 0.413 111 D N 4.841 125.262 120.400 0.035 0.000 2.477 111 D HA 0.368 5.008 4.640 0.000 0.000 0.239 111 D C 0.577 176.881 176.300 0.007 0.000 1.102 111 D CA 0.120 54.131 54.000 0.018 0.000 0.901 111 D CB 0.801 41.605 40.800 0.007 0.000 1.026 111 D HN 0.893 nan 8.370 nan 0.000 0.515 112 G N 4.494 113.300 108.800 0.010 0.000 2.137 112 G HA2 -0.264 3.696 3.960 0.000 0.000 0.241 112 G HA3 -0.264 3.696 3.960 0.000 0.000 0.241 112 G C 0.572 175.467 174.900 -0.010 0.000 0.689 112 G CA 0.667 45.768 45.100 0.001 0.000 1.099 112 G HN 0.697 nan 8.290 nan 0.000 0.332 113 D N -2.159 118.228 120.400 -0.021 0.000 2.495 113 D HA -0.226 4.414 4.640 0.000 0.000 0.175 113 D C 0.915 177.195 176.300 -0.033 0.000 1.040 113 D CA 1.695 55.675 54.000 -0.033 0.000 1.049 113 D CB -1.438 39.349 40.800 -0.021 0.000 1.105 113 D HN 1.030 nan 8.370 nan 0.000 0.457 114 C N 1.979 121.263 119.300 -0.026 0.000 2.322 114 C HA 0.626 5.086 4.460 0.000 0.000 0.324 114 C C 0.438 175.405 174.990 -0.039 0.000 1.284 114 C CA -0.789 58.210 59.018 -0.030 0.000 1.606 114 C CB -0.113 27.608 27.740 -0.031 0.000 2.251 114 C HN 0.198 nan 8.230 nan 0.000 0.502 115 L N 5.990 127.180 121.223 -0.055 0.000 2.397 115 L HA 0.543 4.883 4.340 0.000 0.000 0.271 115 L C -0.212 176.522 176.870 -0.226 0.000 1.148 115 L CA -0.143 54.657 54.840 -0.065 0.000 0.825 115 L CB 1.072 43.136 42.059 0.009 0.000 1.117 115 L HN 0.394 nan 8.230 nan 0.000 0.456 116 V N 2.777 122.607 119.914 -0.139 0.000 2.531 116 V HA 0.397 4.517 4.120 0.000 0.000 0.301 116 V C -0.977 175.137 176.094 0.033 0.000 1.034 116 V CA -0.702 61.520 62.300 -0.130 0.000 0.865 116 V CB 1.521 33.327 31.823 -0.028 0.000 0.995 116 V HN 0.340 nan 8.190 nan 0.000 0.424 117 Y N 2.787 123.102 120.300 0.025 0.000 2.352 117 Y HA 0.647 5.200 4.550 0.005 0.000 0.339 117 Y C 0.211 176.106 175.900 -0.009 0.000 0.992 117 Y CA -1.917 56.187 58.100 0.005 0.000 1.100 117 Y CB 1.791 40.285 38.460 0.056 0.000 1.192 117 Y HN 0.473 nan 8.280 nan 0.000 0.458 118 K N 2.812 123.282 120.400 0.117 0.000 2.463 118 K HA 0.721 5.041 4.320 0.000 0.000 0.255 118 K C -1.512 175.087 176.600 -0.001 0.000 0.942 118 K CA -0.730 55.588 56.287 0.053 0.000 0.814 118 K CB 2.369 34.889 32.500 0.034 0.000 1.122 118 K HN 0.366 nan 8.250 nan 0.000 0.425 119 V N 3.008 122.927 119.914 0.009 0.000 2.656 119 V HA 0.424 4.544 4.120 0.000 0.000 0.307 119 V C -0.583 175.513 176.094 0.004 0.000 1.051 119 V CA -1.049 61.231 62.300 -0.033 0.000 0.893 119 V CB 1.858 33.681 31.823 0.000 0.000 0.999 119 V HN 0.627 nan 8.190 nan 0.000 0.426 120 K N 4.875 125.276 120.400 0.002 0.000 2.292 120 K HA 0.731 5.051 4.320 0.000 0.000 0.257 120 K C -1.344 175.278 176.600 0.037 0.000 0.940 120 K CA -0.525 55.769 56.287 0.012 0.000 0.811 120 K CB 2.869 35.356 32.500 -0.021 0.000 1.120 120 K HN 0.526 nan 8.250 nan 0.000 0.428 121 I N 3.593 124.196 120.570 0.054 0.000 2.545 121 I HA 0.407 4.578 4.170 0.000 0.000 0.292 121 I C -0.799 175.369 176.117 0.084 0.000 1.040 121 I CA -0.931 60.422 61.300 0.088 0.000 1.068 121 I CB 1.774 39.836 38.000 0.104 0.000 1.251 121 I HN 0.315 nan 8.210 nan 0.000 0.424 122 L N 5.332 126.619 121.223 0.106 0.000 2.404 122 L HA 0.673 5.013 4.340 0.000 0.000 0.272 122 L C -0.110 176.860 176.870 0.167 0.000 0.980 122 L CA -0.420 54.484 54.840 0.108 0.000 0.836 122 L CB 1.916 44.018 42.059 0.071 0.000 1.238 122 L HN 0.695 nan 8.230 nan 0.000 0.408 123 G N 2.070 110.993 108.800 0.205 0.000 2.482 123 G HA2 0.729 4.689 3.960 0.000 0.000 0.317 123 G HA3 0.729 4.689 3.960 0.000 0.000 0.317 123 G C -1.312 173.777 174.900 0.315 0.000 1.241 123 G CA -0.469 44.836 45.100 0.341 0.000 0.967 123 G HN 0.718 nan 8.290 nan 0.000 0.482 124 N N -0.701 118.181 118.700 0.304 0.000 2.823 124 N HA 0.323 5.063 4.740 0.000 0.000 0.251 124 N C 0.025 175.579 175.510 0.075 0.000 1.392 124 N CA -0.905 52.267 53.050 0.202 0.000 0.864 124 N CB 1.089 39.651 38.487 0.126 0.000 1.481 124 N HN 0.357 nan 8.380 nan 0.000 0.508 125 N N -1.769 116.988 118.700 0.094 0.000 2.800 125 N HA -0.172 4.569 4.740 0.000 0.000 0.250 125 N C -1.240 174.227 175.510 -0.071 0.000 1.078 125 N CA 0.640 53.712 53.050 0.036 0.000 0.804 125 N CB -1.154 37.399 38.487 0.109 0.000 1.135 125 N HN 0.485 nan 8.380 nan 0.000 0.565 126 F N 2.327 122.292 119.950 0.024 0.000 2.495 126 F HA 0.204 4.731 4.527 0.000 0.000 0.365 126 F C -1.185 174.603 175.800 -0.019 0.000 1.090 126 F CA -1.225 56.754 58.000 -0.035 0.000 1.235 126 F CB 0.116 39.068 39.000 -0.080 0.000 1.119 126 F HN -0.096 nan 8.300 nan 0.000 0.562 127 P HA 0.065 nan 4.420 nan 0.000 0.267 127 P C 0.031 177.375 177.300 0.074 0.000 1.205 127 P CA -0.030 63.117 63.100 0.078 0.000 0.765 127 P CB 1.041 32.772 31.700 0.052 0.000 0.828 128 A N 3.706 126.558 122.820 0.054 0.000 2.019 128 A HA -0.183 4.137 4.320 0.000 0.000 0.219 128 A C 1.436 179.033 177.584 0.022 0.000 1.164 128 A CA 1.804 53.864 52.037 0.037 0.000 0.644 128 A CB -0.847 18.171 19.000 0.030 0.000 0.805 128 A HN 0.612 nan 8.150 nan 0.000 0.449 129 D N -0.858 119.555 120.400 0.022 0.000 2.339 129 D HA 0.211 4.851 4.640 0.000 0.000 0.217 129 D C 0.882 177.188 176.300 0.011 0.000 1.050 129 D CA 0.548 54.556 54.000 0.013 0.000 0.856 129 D CB -0.631 40.177 40.800 0.013 0.000 0.922 129 D HN 0.266 nan 8.370 nan 0.000 0.518 130 G N 0.937 109.749 108.800 0.019 0.000 2.528 130 G HA2 0.371 4.331 3.960 0.000 0.000 0.289 130 G HA3 0.371 4.331 3.960 0.000 0.000 0.289 130 G C -1.712 173.184 174.900 -0.007 0.000 1.192 130 G CA -1.293 43.817 45.100 0.017 0.000 0.921 130 G HN -0.146 nan 8.290 nan 0.000 0.512 131 P HA -0.086 nan 4.420 nan 0.000 0.218 131 P C 1.990 179.238 177.300 -0.086 0.000 1.148 131 P CA 0.370 63.441 63.100 -0.049 0.000 0.822 131 P CB 0.135 31.805 31.700 -0.051 0.000 0.784 132 V N -0.744 119.105 119.914 -0.108 0.000 2.244 132 V HA -0.217 3.903 4.120 0.000 0.000 0.244 132 V C 2.356 178.338 176.094 -0.187 0.000 1.042 132 V CA 1.779 63.952 62.300 -0.212 0.000 1.006 132 V CB -1.032 30.560 31.823 -0.385 0.000 0.641 132 V HN 0.065 nan 8.190 nan 0.000 0.446 133 M N -0.682 118.845 119.600 -0.122 0.000 2.319 133 M HA -0.044 4.436 4.480 0.000 0.000 0.265 133 M C 2.034 178.301 176.300 -0.056 0.000 1.068 133 M CA 1.206 56.455 55.300 -0.085 0.000 1.118 133 M CB -1.097 31.490 32.600 -0.022 0.000 1.395 133 M HN 0.330 nan 8.290 nan 0.000 0.435 134 Q N 0.130 119.902 119.800 -0.047 0.000 2.435 134 Q HA 0.011 4.352 4.340 0.000 0.000 0.207 134 Q C 0.251 176.226 176.000 -0.042 0.000 0.956 134 Q CA 0.108 55.890 55.803 -0.035 0.000 0.917 134 Q CB -0.624 28.098 28.738 -0.027 0.000 0.997 134 Q HN 0.650 nan 8.270 nan 0.000 0.497 135 N N 0.818 119.480 118.700 -0.063 0.000 2.738 135 N HA -0.180 4.560 4.740 0.000 0.000 0.249 135 N C -0.981 174.500 175.510 -0.049 0.000 1.047 135 N CA 0.279 53.293 53.050 -0.060 0.000 0.707 135 N CB -0.350 38.116 38.487 -0.036 0.000 0.937 135 N HN 0.129 nan 8.380 nan 0.000 0.545 136 K N 0.156 120.520 120.400 -0.060 0.000 3.206 136 K HA 0.357 4.677 4.320 0.000 0.000 0.180 136 K C -0.523 176.034 176.600 -0.072 0.000 1.088 136 K CA -0.128 56.128 56.287 -0.052 0.000 0.872 136 K CB 1.155 33.632 32.500 -0.038 0.000 0.976 136 K HN 0.312 nan 8.250 nan 0.000 0.564 137 A N -0.256 122.504 122.820 -0.099 0.000 2.295 137 A HA 0.721 5.041 4.320 0.000 0.000 0.318 137 A C 0.884 178.392 177.584 -0.127 0.000 1.134 137 A CA -0.218 51.734 52.037 -0.143 0.000 0.827 137 A CB 0.994 19.864 19.000 -0.217 0.000 1.136 137 A HN 0.462 nan 8.150 nan 0.000 0.493 138 G N 0.392 109.107 108.800 -0.141 0.000 2.682 138 G HA2 0.445 4.405 3.960 0.000 0.000 0.221 138 G HA3 0.445 4.405 3.960 0.000 0.000 0.221 138 G C 0.432 175.259 174.900 -0.121 0.000 1.386 138 G CA 0.528 45.569 45.100 -0.099 0.000 0.909 138 G HN 1.120 nan 8.290 nan 0.000 0.558 139 R N -2.228 118.181 120.500 -0.151 0.000 2.712 139 R HA 0.339 4.679 4.340 0.000 0.000 0.272 139 R C -1.974 174.231 176.300 -0.158 0.000 1.032 139 R CA -1.061 54.959 56.100 -0.134 0.000 0.874 139 R CB 0.597 30.899 30.300 0.003 0.000 1.256 139 R HN 0.273 nan 8.270 nan 0.000 0.468 140 W N 1.844 123.169 121.300 0.042 0.000 2.287 140 W HA 0.260 4.920 4.660 0.000 0.000 0.313 140 W C 0.480 177.010 176.519 0.018 0.000 1.267 140 W CA -0.349 57.012 57.345 0.027 0.000 1.201 140 W CB 0.968 30.436 29.460 0.013 0.000 1.196 140 W HN 0.299 nan 8.180 nan 0.000 0.536 141 E N 3.919 124.288 120.200 0.282 0.000 2.392 141 E HA 0.138 4.488 4.350 0.000 0.000 0.256 141 E C -1.744 174.932 176.600 0.127 0.000 1.145 141 E CA -1.329 55.157 56.400 0.144 0.000 0.929 141 E CB -0.224 29.497 29.700 0.034 0.000 0.998 141 E HN 0.100 nan 8.360 nan 0.000 0.442 142 P HA 0.236 nan 4.420 nan 0.000 0.273 142 P C -1.160 176.142 177.300 0.003 0.000 1.250 142 P CA -0.200 62.920 63.100 0.034 0.000 0.793 142 P CB 0.647 32.362 31.700 0.025 0.000 1.011 143 A N -0.335 122.479 122.820 -0.009 0.000 2.610 143 A HA 0.684 5.005 4.320 0.000 0.000 0.291 143 A C -1.204 176.383 177.584 0.004 0.000 1.086 143 A CA -0.419 51.601 52.037 -0.030 0.000 0.677 143 A CB 0.990 19.937 19.000 -0.089 0.000 1.278 143 A HN 0.390 nan 8.150 nan 0.000 0.414 144 T N 1.381 115.939 114.554 0.007 0.000 2.864 144 T HA 0.423 4.773 4.350 0.000 0.000 0.299 144 T C -0.632 174.115 174.700 0.079 0.000 1.011 144 T CA -0.200 61.941 62.100 0.068 0.000 0.975 144 T CB 1.064 69.967 68.868 0.058 0.000 0.962 144 T HN 0.654 nan 8.240 nan 0.000 0.448 145 E N 3.722 123.965 120.200 0.072 0.000 2.283 145 E HA 0.418 4.769 4.350 0.000 0.000 0.278 145 E C -0.042 176.539 176.600 -0.033 0.000 1.027 145 E CA -0.746 55.647 56.400 -0.011 0.000 0.843 145 E CB 0.623 30.275 29.700 -0.080 0.000 1.062 145 E HN 0.672 nan 8.360 nan 0.000 0.401 146 I N 1.190 121.703 120.570 -0.095 0.000 2.396 146 I HA 0.468 4.638 4.170 0.000 0.000 0.292 146 I C -0.886 174.974 176.117 -0.428 0.000 0.999 146 I CA -0.871 60.211 61.300 -0.363 0.000 1.310 146 I CB 1.389 39.266 38.000 -0.204 0.000 1.404 146 I HN 0.107 nan 8.210 nan 0.000 0.496 147 V N 6.809 126.260 119.914 -0.772 0.000 2.623 147 V HA 0.597 4.717 4.120 0.000 0.000 0.304 147 V C -0.971 174.733 176.094 -0.650 0.000 1.054 147 V CA -0.465 61.413 62.300 -0.705 0.000 0.882 147 V CB 1.443 32.800 31.823 -0.776 0.000 1.002 147 V HN 0.855 nan 8.190 nan 0.000 0.424 148 Y N 0.606 120.654 120.300 -0.420 0.000 2.624 148 Y HA 0.655 5.206 4.550 0.001 0.000 0.334 148 Y C -0.599 175.221 175.900 -0.134 0.000 1.155 148 Y CA -1.313 56.654 58.100 -0.221 0.000 1.046 148 Y CB 1.293 39.724 38.460 -0.048 0.000 1.316 148 Y HN 0.619 nan 8.280 nan 0.000 0.457 149 E N 1.599 121.841 120.200 0.071 0.000 2.316 149 E HA 0.576 4.927 4.350 0.000 0.000 0.275 149 E C -1.518 175.134 176.600 0.087 0.000 1.029 149 E CA -0.502 55.893 56.400 -0.008 0.000 0.871 149 E CB 1.000 30.707 29.700 0.013 0.000 1.022 149 E HN 0.596 nan 8.360 nan 0.000 0.418 150 V N 4.308 124.223 119.914 0.002 0.000 2.777 150 V HA 0.130 4.250 4.120 0.000 0.000 0.306 150 V C -0.688 175.411 176.094 0.008 0.000 1.112 150 V CA -0.899 61.428 62.300 0.044 0.000 0.917 150 V CB 1.946 33.800 31.823 0.050 0.000 1.018 150 V HN 0.897 nan 8.190 nan 0.000 0.426 151 D N 3.185 123.599 120.400 0.022 0.000 2.837 151 D HA -0.190 4.451 4.640 0.000 0.000 0.230 151 D C 1.358 177.667 176.300 0.015 0.000 1.152 151 D CA 1.922 55.932 54.000 0.016 0.000 0.736 151 D CB -1.137 39.671 40.800 0.012 0.000 1.084 151 D HN 1.677 nan 8.370 nan 0.000 0.429 152 G N -1.929 106.880 108.800 0.015 0.000 2.166 152 G HA2 -0.211 3.750 3.960 0.000 0.000 0.260 152 G HA3 -0.211 3.750 3.960 0.000 0.000 0.260 152 G C 0.545 175.465 174.900 0.033 0.000 0.986 152 G CA 1.526 46.641 45.100 0.024 0.000 0.683 152 G HN 1.308 nan 8.290 nan 0.000 0.527 153 V N -4.174 115.734 119.914 -0.011 0.000 3.139 153 V HA 0.934 5.054 4.120 0.000 0.000 0.310 153 V C -0.096 175.856 176.094 -0.238 0.000 1.260 153 V CA -1.693 60.577 62.300 -0.049 0.000 1.064 153 V CB 1.862 33.697 31.823 0.019 0.000 1.160 153 V HN 0.346 nan 8.190 nan 0.000 0.470 154 L N 1.542 122.527 121.223 -0.397 0.000 2.317 154 L HA 0.727 5.067 4.340 0.000 0.000 0.281 154 L C -0.067 176.671 176.870 -0.220 0.000 1.024 154 L CA -0.213 54.366 54.840 -0.435 0.000 0.810 154 L CB 1.255 42.861 42.059 -0.755 0.000 1.240 154 L HN 0.922 nan 8.230 nan 0.000 0.427 155 R N 1.503 121.774 120.500 -0.381 0.000 2.532 155 R HA 0.811 5.151 4.340 0.000 0.000 0.295 155 R C -0.567 175.450 176.300 -0.472 0.000 0.968 155 R CA -0.426 55.416 56.100 -0.430 0.000 0.916 155 R CB 1.642 31.565 30.300 -0.629 0.000 1.124 155 R HN 0.781 nan 8.270 nan 0.000 0.463 156 G N 2.086 110.768 108.800 -0.195 0.000 2.571 156 G HA2 0.425 4.385 3.960 0.000 0.000 0.304 156 G HA3 0.425 4.385 3.960 0.000 0.000 0.304 156 G C -1.506 173.346 174.900 -0.081 0.000 1.314 156 G CA -0.510 44.517 45.100 -0.122 0.000 0.975 156 G HN 0.516 nan 8.290 nan 0.000 0.485 157 Q N -0.371 119.409 119.800 -0.034 0.000 2.347 157 Q HA 0.670 5.010 4.340 0.000 0.000 0.271 157 Q C -1.463 174.508 176.000 -0.050 0.000 1.064 157 Q CA -0.959 54.850 55.803 0.010 0.000 0.800 157 Q CB 3.452 32.291 28.738 0.169 0.000 1.304 157 Q HN 0.498 nan 8.270 nan 0.000 0.438 158 V N 3.221 123.074 119.914 -0.102 0.000 2.932 158 V HA 0.483 4.604 4.120 0.000 0.000 0.307 158 V C -1.860 174.111 176.094 -0.204 0.000 1.147 158 V CA -0.686 61.526 62.300 -0.147 0.000 0.951 158 V CB 2.036 33.756 31.823 -0.172 0.000 1.031 158 V HN 0.701 nan 8.190 nan 0.000 0.426 159 L N 6.734 127.831 121.223 -0.210 0.000 2.257 159 L HA 0.558 4.898 4.340 0.000 0.000 0.290 159 L C 0.091 176.873 176.870 -0.147 0.000 1.044 159 L CA -0.037 54.682 54.840 -0.202 0.000 0.810 159 L CB 1.312 43.255 42.059 -0.192 0.000 1.193 159 L HN 0.564 nan 8.230 nan 0.000 0.425 160 M N 2.690 122.203 119.600 -0.145 0.000 2.654 160 M HA 0.755 5.236 4.480 0.000 0.000 0.310 160 M C -0.335 176.029 176.300 0.107 0.000 1.211 160 M CA -0.560 54.693 55.300 -0.080 0.000 0.947 160 M CB 2.300 34.712 32.600 -0.313 0.000 1.647 160 M HN 0.636 nan 8.290 nan 0.000 0.481 161 A N 2.238 125.217 122.820 0.266 0.000 2.414 161 A HA 0.654 4.974 4.320 0.000 0.000 0.286 161 A C -1.700 176.053 177.584 0.282 0.000 1.073 161 A CA -0.577 51.577 52.037 0.195 0.000 0.727 161 A CB 1.007 19.950 19.000 -0.094 0.000 1.215 161 A HN 0.696 nan 8.150 nan 0.000 0.430 162 L N 2.956 124.245 121.223 0.110 0.000 2.255 162 L HA 0.346 4.686 4.340 0.000 0.000 0.289 162 L C 0.223 177.080 176.870 -0.021 0.000 1.046 162 L CA -0.152 54.513 54.840 -0.292 0.000 0.816 162 L CB 0.503 42.176 42.059 -0.643 0.000 1.197 162 L HN 0.582 nan 8.230 nan 0.000 0.427 163 K N 4.174 124.611 120.400 0.063 0.000 2.472 163 K HA 0.143 4.463 4.320 0.000 0.000 0.280 163 K C -0.771 175.808 176.600 -0.036 0.000 1.028 163 K CA 0.157 56.515 56.287 0.120 0.000 1.045 163 K CB 0.163 32.722 32.500 0.099 0.000 0.902 163 K HN 0.657 nan 8.250 nan 0.000 0.478 164 C N 4.085 123.357 119.300 -0.046 0.000 2.889 164 C HA 0.397 4.857 4.460 0.000 0.000 0.307 164 C C -2.283 172.668 174.990 -0.065 0.000 1.251 164 C CA -1.767 57.213 59.018 -0.064 0.000 1.593 164 C CB 1.553 29.261 27.740 -0.054 0.000 2.104 164 C HN 0.635 nan 8.230 nan 0.000 0.476 165 P HA 0.194 nan 4.420 nan 0.000 0.266 165 P C 0.744 178.014 177.300 -0.050 0.000 1.180 165 P CA 2.036 65.108 63.100 -0.047 0.000 0.765 165 P CB 0.168 31.846 31.700 -0.037 0.000 0.806 166 G N 1.805 110.576 108.800 -0.048 0.000 2.136 166 G HA2 -0.054 3.907 3.960 0.000 0.000 0.242 166 G HA3 -0.054 3.907 3.960 0.000 0.000 0.242 166 G C 0.797 175.657 174.900 -0.067 0.000 0.989 166 G CA 0.303 45.375 45.100 -0.047 0.000 0.682 166 G HN 1.077 nan 8.290 nan 0.000 0.522 167 G N -0.940 107.803 108.800 -0.094 0.000 2.160 167 G HA2 -0.262 3.699 3.960 0.000 0.000 0.251 167 G HA3 -0.262 3.699 3.960 0.000 0.000 0.251 167 G C 0.365 175.139 174.900 -0.210 0.000 1.008 167 G CA 1.387 46.399 45.100 -0.146 0.000 0.724 167 G HN 1.383 nan 8.290 nan 0.000 0.514 168 R N -0.047 120.354 120.500 -0.164 0.000 2.441 168 R HA 0.551 4.891 4.340 0.000 0.000 0.284 168 R C -0.433 175.759 176.300 -0.180 0.000 1.070 168 R CA -0.497 55.524 56.100 -0.131 0.000 1.047 168 R CB 0.377 30.646 30.300 -0.050 0.000 1.016 168 R HN 0.485 nan 8.270 nan 0.000 0.477 169 H N 3.137 122.210 119.070 0.006 0.000 2.511 169 H HA 0.234 4.790 4.556 0.001 0.000 0.328 169 H C -0.960 174.386 175.328 0.029 0.000 1.044 169 H CA -0.910 55.146 56.048 0.013 0.000 1.212 169 H CB 1.756 31.533 29.762 0.024 0.000 1.428 169 H HN 0.257 nan 8.280 nan 0.000 0.483 170 L N 4.550 125.872 121.223 0.166 0.000 2.259 170 L HA 0.278 4.618 4.340 0.000 0.000 0.288 170 L C 0.183 177.162 176.870 0.182 0.000 1.051 170 L CA -0.253 54.679 54.840 0.153 0.000 0.824 170 L CB 0.379 42.523 42.059 0.140 0.000 1.206 170 L HN 0.691 nan 8.230 nan 0.000 0.429 171 T N 1.939 116.576 114.554 0.138 0.000 2.934 171 T HA 0.751 5.101 4.350 0.000 0.000 0.283 171 T C 0.127 174.829 174.700 0.003 0.000 1.005 171 T CA -0.253 61.898 62.100 0.085 0.000 1.041 171 T CB 1.253 70.141 68.868 0.032 0.000 1.042 171 T HN 0.925 nan 8.240 nan 0.000 0.505 172 C N 0.441 119.675 119.300 -0.110 0.000 3.241 172 C HA 0.770 5.230 4.460 0.000 0.000 0.312 172 C C -0.808 174.071 174.990 -0.185 0.000 1.350 172 C CA -1.100 57.732 59.018 -0.310 0.000 1.415 172 C CB 0.370 27.555 27.740 -0.924 0.000 1.770 172 C HN 1.266 nan 8.230 nan 0.000 0.466 173 H N 0.679 119.566 119.070 -0.304 0.000 2.727 173 H HA 0.689 5.245 4.556 0.000 0.000 0.330 173 H C -1.572 173.517 175.328 -0.398 0.000 0.986 173 H CA -0.703 55.157 56.048 -0.312 0.000 1.251 173 H CB 0.826 30.444 29.762 -0.239 0.000 1.493 173 H HN 0.627 nan 8.280 nan 0.000 0.515 174 L N 5.431 126.563 121.223 -0.151 0.000 2.276 174 L HA 0.226 4.566 4.340 0.000 0.000 0.286 174 L C -0.426 176.249 176.870 -0.325 0.000 1.061 174 L CA -0.154 54.551 54.840 -0.225 0.000 0.807 174 L CB 0.908 42.831 42.059 -0.226 0.000 1.177 174 L HN 0.718 nan 8.230 nan 0.000 0.429 175 H N 1.015 120.031 119.070 -0.090 0.000 2.638 175 H HA 0.612 5.168 4.556 0.000 0.000 0.317 175 H C -0.645 174.606 175.328 -0.129 0.000 1.006 175 H CA -0.427 55.557 56.048 -0.107 0.000 1.222 175 H CB 1.095 30.775 29.762 -0.137 0.000 1.419 175 H HN 0.538 nan 8.280 nan 0.000 0.489 176 T N 2.568 117.060 114.554 -0.103 0.000 2.863 176 T HA 0.405 4.755 4.350 0.000 0.000 0.285 176 T C -0.073 174.413 174.700 -0.357 0.000 1.009 176 T CA -0.847 61.075 62.100 -0.297 0.000 0.989 176 T CB 1.683 70.198 68.868 -0.589 0.000 1.004 176 T HN 0.435 nan 8.240 nan 0.000 0.455 177 T N 2.789 117.141 114.554 -0.336 0.000 2.792 177 T HA 0.516 4.866 4.350 0.000 0.000 0.280 177 T C -1.198 173.336 174.700 -0.277 0.000 0.990 177 T CA -0.488 61.459 62.100 -0.254 0.000 0.960 177 T CB 0.326 69.138 68.868 -0.093 0.000 0.939 177 T HN 0.422 nan 8.240 nan 0.000 0.439 178 Y N 2.302 122.630 120.300 0.046 0.000 2.331 178 Y HA 0.551 5.101 4.550 -0.000 0.000 0.338 178 Y C 0.812 176.817 175.900 0.177 0.000 0.992 178 Y CA -1.091 57.117 58.100 0.180 0.000 1.121 178 Y CB 1.161 39.705 38.460 0.141 0.000 1.184 178 Y HN 0.323 nan 8.280 nan 0.000 0.469 179 R N 1.817 122.566 120.500 0.414 0.000 2.388 179 R HA 0.390 4.730 4.340 0.000 0.000 0.314 179 R C -0.436 176.054 176.300 0.316 0.000 0.959 179 R CA -0.683 55.610 56.100 0.322 0.000 0.851 179 R CB 1.900 32.309 30.300 0.183 0.000 1.168 179 R HN 0.609 nan 8.270 nan 0.000 0.472 180 S N 1.403 117.228 115.700 0.208 0.000 2.572 180 S HA 0.032 4.502 4.470 0.000 0.000 0.279 180 S C 0.897 175.502 174.600 0.008 0.000 1.341 180 S CA -0.113 58.052 58.200 -0.059 0.000 1.043 180 S CB 0.623 63.550 63.200 -0.454 0.000 0.887 180 S HN 0.578 nan 8.310 nan 0.000 0.516 181 K N 1.756 122.145 120.400 -0.018 0.000 2.426 181 K HA 0.106 4.426 4.320 0.000 0.000 0.193 181 K C 0.279 176.853 176.600 -0.042 0.000 1.028 181 K CA 0.438 56.714 56.287 -0.019 0.000 1.047 181 K CB 0.138 32.621 32.500 -0.027 0.000 0.821 181 K HN 0.456 nan 8.250 nan 0.000 0.513 182 K N 2.013 122.365 120.400 -0.081 0.000 2.154 182 K HA 0.171 4.491 4.320 0.000 0.000 0.264 182 K C -2.399 174.170 176.600 -0.052 0.000 1.008 182 K CA -1.900 54.343 56.287 -0.074 0.000 0.937 182 K CB 0.421 32.856 32.500 -0.108 0.000 1.002 182 K HN -0.110 nan 8.250 nan 0.000 0.469 183 P HA -0.021 nan 4.420 nan 0.000 0.269 183 P C -0.204 177.085 177.300 -0.017 0.000 1.209 183 P CA 0.052 63.143 63.100 -0.015 0.000 0.776 183 P CB 0.931 32.625 31.700 -0.010 0.000 0.876 184 A N 2.698 125.520 122.820 0.005 0.000 2.070 184 A HA -0.156 4.164 4.320 0.000 0.000 0.220 184 A C 2.134 179.722 177.584 0.007 0.000 1.159 184 A CA 1.877 53.925 52.037 0.019 0.000 0.656 184 A CB -1.437 17.587 19.000 0.041 0.000 0.800 184 A HN 0.658 nan 8.150 nan 0.000 0.453 185 S N -0.216 115.485 115.700 0.000 0.000 2.447 185 S HA 0.131 4.601 4.470 0.000 0.000 0.233 185 S C 1.729 176.322 174.600 -0.012 0.000 1.006 185 S CA 0.940 59.138 58.200 -0.003 0.000 0.957 185 S CB -0.405 62.794 63.200 -0.002 0.000 0.773 185 S HN 0.855 nan 8.310 nan 0.000 0.507 186 A N 0.587 123.393 122.820 -0.022 0.000 2.251 186 A HA 0.548 4.868 4.320 0.000 0.000 0.209 186 A C 0.600 178.156 177.584 -0.047 0.000 1.187 186 A CA -0.124 51.893 52.037 -0.032 0.000 0.823 186 A CB -0.256 18.722 19.000 -0.038 0.000 0.846 186 A HN 0.527 nan 8.150 nan 0.000 0.486 187 L N -0.467 120.728 121.223 -0.045 0.000 2.346 187 L HA 0.389 4.730 4.340 0.000 0.000 0.274 187 L C 0.048 176.901 176.870 -0.027 0.000 1.007 187 L CA -0.744 54.059 54.840 -0.061 0.000 0.818 187 L CB 2.063 44.073 42.059 -0.081 0.000 1.284 187 L HN 0.092 nan 8.230 nan 0.000 0.424 188 K N 3.579 123.957 120.400 -0.037 0.000 2.268 188 K HA 0.379 4.700 4.320 0.000 0.000 0.276 188 K C -0.713 175.883 176.600 -0.008 0.000 1.080 188 K CA -0.632 55.641 56.287 -0.023 0.000 0.910 188 K CB 0.659 33.136 32.500 -0.038 0.000 1.163 188 K HN 0.447 nan 8.250 nan 0.000 0.465 189 M N 5.752 125.363 119.600 0.020 0.000 2.211 189 M HA 0.245 4.725 4.480 0.000 0.000 0.356 189 M C -2.007 174.302 176.300 0.015 0.000 1.216 189 M CA -2.536 52.786 55.300 0.036 0.000 1.134 189 M CB 0.373 32.995 32.600 0.035 0.000 1.564 189 M HN 0.514 nan 8.290 nan 0.000 0.463 190 P HA 0.263 nan 4.420 nan 0.000 0.277 190 P C 0.126 177.503 177.300 0.128 0.000 1.240 190 P CA -0.277 62.847 63.100 0.040 0.000 0.798 190 P CB 0.552 32.271 31.700 0.032 0.000 0.979 191 G N 1.222 110.138 108.800 0.193 0.000 2.651 191 G HA2 0.190 4.151 3.960 0.000 0.000 0.260 191 G HA3 0.190 4.151 3.960 0.000 0.000 0.260 191 G C -0.752 174.369 174.900 0.367 0.000 1.216 191 G CA -0.696 44.552 45.100 0.246 0.000 0.913 191 G HN 0.470 nan 8.290 nan 0.000 0.535 192 F N 2.522 122.558 119.950 0.143 0.000 2.623 192 F HA 0.241 4.769 4.527 0.001 0.000 0.383 192 F C 1.136 177.019 175.800 0.138 0.000 1.077 192 F CA 0.790 58.824 58.000 0.057 0.000 1.268 192 F CB 0.276 39.239 39.000 -0.061 0.000 1.053 192 F HN 0.701 nan 8.300 nan 0.000 0.571 193 H N 3.500 122.346 119.070 -0.372 0.000 2.905 193 H HA 0.402 4.958 4.556 0.000 0.000 0.280 193 H C -1.937 172.968 175.328 -0.705 0.000 1.445 193 H CA -1.204 54.685 56.048 -0.264 0.000 1.165 193 H CB 0.685 30.450 29.762 0.004 0.000 1.857 193 H HN 0.450 nan 8.280 nan 0.000 0.567 194 F N 0.147 120.167 119.950 0.115 0.000 2.508 194 F HA 0.423 4.950 4.527 0.000 0.000 0.325 194 F C 0.003 175.841 175.800 0.063 0.000 1.090 194 F CA -0.688 57.318 58.000 0.010 0.000 0.945 194 F CB 2.267 41.305 39.000 0.063 0.000 1.156 194 F HN 0.387 nan 8.300 nan 0.000 0.463 195 E N 1.889 122.189 120.200 0.166 0.000 2.145 195 E HA 0.211 4.561 4.350 0.000 0.000 0.262 195 E C -1.463 175.201 176.600 0.106 0.000 0.883 195 E CA -0.881 55.568 56.400 0.081 0.000 0.748 195 E CB 1.380 31.145 29.700 0.108 0.000 1.140 195 E HN 0.418 nan 8.360 nan 0.000 0.417 196 D N 2.193 122.580 120.400 -0.022 0.000 2.351 196 D HA 0.164 4.804 4.640 0.000 0.000 0.251 196 D C -0.417 175.780 176.300 -0.172 0.000 1.137 196 D CA 0.397 54.375 54.000 -0.036 0.000 0.879 196 D CB 0.636 41.396 40.800 -0.066 0.000 1.181 196 D HN 0.386 nan 8.370 nan 0.000 0.448 197 H N 1.873 120.878 119.070 -0.107 0.000 2.689 197 H HA 0.328 4.884 4.556 0.000 0.000 0.346 197 H C -0.371 174.881 175.328 -0.127 0.000 1.037 197 H CA -0.586 55.375 56.048 -0.144 0.000 1.234 197 H CB 2.141 31.795 29.762 -0.179 0.000 1.572 197 H HN 0.183 nan 8.280 nan 0.000 0.524 198 R N 4.009 124.474 120.500 -0.058 0.000 2.360 198 R HA 0.413 4.753 4.340 0.000 0.000 0.318 198 R C -1.202 175.033 176.300 -0.108 0.000 0.950 198 R CA -0.637 55.437 56.100 -0.043 0.000 0.837 198 R CB 0.945 31.241 30.300 -0.007 0.000 1.165 198 R HN 0.562 nan 8.270 nan 0.000 0.458 199 I N 3.364 123.912 120.570 -0.036 0.000 2.433 199 I HA 0.333 4.503 4.170 0.000 0.000 0.292 199 I C -1.022 175.168 176.117 0.121 0.000 1.001 199 I CA -0.376 60.906 61.300 -0.031 0.000 1.119 199 I CB 1.469 39.414 38.000 -0.092 0.000 1.289 199 I HN 0.671 nan 8.210 nan 0.000 0.438 200 E N 7.136 127.437 120.200 0.168 0.000 2.263 200 E HA 0.329 4.680 4.350 0.000 0.000 0.268 200 E C -1.303 175.428 176.600 0.218 0.000 0.884 200 E CA -0.900 55.640 56.400 0.234 0.000 0.766 200 E CB 2.521 32.395 29.700 0.290 0.000 1.196 200 E HN 0.359 nan 8.360 nan 0.000 0.416 201 I N 3.885 124.571 120.570 0.194 0.000 2.406 201 I HA -0.007 4.163 4.170 0.000 0.000 0.293 201 I C 1.213 177.425 176.117 0.159 0.000 1.101 201 I CA 0.277 61.685 61.300 0.179 0.000 1.334 201 I CB 0.222 38.321 38.000 0.164 0.000 1.421 201 I HN 0.633 nan 8.210 nan 0.000 0.513 202 M N 3.480 123.170 119.600 0.151 0.000 2.349 202 M HA 0.108 4.589 4.480 0.000 0.000 0.266 202 M C 0.587 176.935 176.300 0.080 0.000 1.076 202 M CA 0.892 56.253 55.300 0.101 0.000 1.126 202 M CB -0.559 32.090 32.600 0.081 0.000 1.392 202 M HN 0.569 nan 8.290 nan 0.000 0.440 203 E N 0.266 120.528 120.200 0.104 0.000 2.388 203 E HA 0.125 4.476 4.350 0.000 0.000 0.289 203 E C -1.408 175.232 176.600 0.066 0.000 0.944 203 E CA -0.134 56.303 56.400 0.062 0.000 0.792 203 E CB 1.876 31.589 29.700 0.022 0.000 1.239 203 E HN 0.125 nan 8.360 nan 0.000 0.412 204 E N 4.412 124.618 120.200 0.010 0.000 1.936 204 E HA 0.154 4.504 4.350 0.000 0.000 0.267 204 E C 0.390 176.840 176.600 -0.249 0.000 1.076 204 E CA -0.156 56.124 56.400 -0.201 0.000 0.870 204 E CB 0.676 30.349 29.700 -0.044 0.000 1.093 204 E HN 0.382 nan 8.360 nan 0.000 0.411 205 V N 3.671 123.405 119.914 -0.301 0.000 2.358 205 V HA -0.103 4.018 4.120 0.000 0.000 0.246 205 V C 0.906 176.883 176.094 -0.196 0.000 1.047 205 V CA 1.447 63.635 62.300 -0.187 0.000 1.035 205 V CB -0.305 31.435 31.823 -0.138 0.000 0.658 205 V HN 0.662 nan 8.190 nan 0.000 0.452 206 E N -0.836 119.183 120.200 -0.301 0.000 2.291 206 E HA 0.236 4.586 4.350 0.000 0.000 0.276 206 E C 0.601 177.043 176.600 -0.265 0.000 0.896 206 E CA -0.545 55.728 56.400 -0.212 0.000 0.774 206 E CB 1.467 31.085 29.700 -0.137 0.000 1.227 206 E HN -0.015 nan 8.360 nan 0.000 0.413 207 K N 2.337 122.654 120.400 -0.139 0.000 2.090 207 K HA -0.209 4.111 4.320 0.000 0.000 0.218 207 K C 0.736 177.367 176.600 0.052 0.000 1.055 207 K CA 2.201 58.453 56.287 -0.058 0.000 0.941 207 K CB -0.153 32.343 32.500 -0.007 0.000 0.722 207 K HN 0.563 nan 8.250 nan 0.000 0.458 208 G N -0.570 108.274 108.800 0.072 0.000 4.921 208 G HA2 0.210 4.170 3.960 0.000 0.000 0.248 208 G HA3 0.210 4.170 3.960 0.000 0.000 0.248 208 G C 0.310 175.307 174.900 0.162 0.000 1.026 208 G CA -0.384 44.842 45.100 0.209 0.000 0.825 208 G HN 0.131 nan 8.290 nan 0.000 0.538 209 K N -0.916 119.535 120.400 0.084 0.000 2.598 209 K HA 0.242 4.563 4.320 0.000 0.000 0.214 209 K C -0.547 176.067 176.600 0.023 0.000 1.575 209 K CA -0.051 56.267 56.287 0.052 0.000 1.042 209 K CB 1.542 34.044 32.500 0.004 0.000 1.338 209 K HN 0.217 nan 8.250 nan 0.000 0.590 210 C N 1.016 120.233 119.300 -0.139 0.000 2.752 210 C HA 0.608 5.068 4.460 0.000 0.000 0.360 210 C C -1.866 172.876 174.990 -0.413 0.000 1.081 210 C CA -0.590 58.350 59.018 -0.129 0.000 1.272 210 C CB 0.098 27.775 27.740 -0.105 0.000 1.754 210 C HN 0.325 nan 8.230 nan 0.000 0.483 211 Y N 2.909 123.228 120.300 0.031 0.000 2.553 211 Y HA 0.605 5.154 4.550 -0.000 0.000 0.347 211 Y C 0.020 175.946 175.900 0.043 0.000 1.019 211 Y CA -0.805 57.318 58.100 0.038 0.000 1.032 211 Y CB 1.642 40.130 38.460 0.048 0.000 1.284 211 Y HN 0.442 nan 8.280 nan 0.000 0.466 212 K N 2.052 122.571 120.400 0.199 0.000 2.292 212 K HA 0.465 4.786 4.320 0.000 0.000 0.257 212 K C -1.244 175.454 176.600 0.164 0.000 0.940 212 K CA -0.904 55.467 56.287 0.140 0.000 0.811 212 K CB 2.441 34.993 32.500 0.086 0.000 1.120 212 K HN 0.652 nan 8.250 nan 0.000 0.428 213 Q N 2.578 122.466 119.800 0.146 0.000 2.372 213 Q HA 0.297 4.637 4.340 0.000 0.000 0.273 213 Q C -1.926 174.173 176.000 0.165 0.000 1.078 213 Q CA -0.888 55.007 55.803 0.153 0.000 0.806 213 Q CB 1.685 30.496 28.738 0.122 0.000 1.332 213 Q HN 0.620 nan 8.270 nan 0.000 0.435 214 Y N 1.666 121.987 120.300 0.035 0.000 2.468 214 Y HA 0.620 5.170 4.550 -0.000 0.000 0.342 214 Y C -1.475 174.429 175.900 0.007 0.000 1.021 214 Y CA -0.639 57.466 58.100 0.009 0.000 1.079 214 Y CB 1.953 40.422 38.460 0.015 0.000 1.226 214 Y HN 0.713 nan 8.280 nan 0.000 0.460 215 E N 3.506 123.247 120.200 -0.765 0.000 2.321 215 E HA 0.721 5.071 4.350 0.000 0.000 0.278 215 E C -2.015 174.079 176.600 -0.844 0.000 0.902 215 E CA -1.027 54.919 56.400 -0.757 0.000 0.758 215 E CB 1.782 31.298 29.700 -0.306 0.000 1.213 215 E HN 0.916 nan 8.360 nan 0.000 0.426 216 A N 2.254 124.665 122.820 -0.681 0.000 2.355 216 A HA 0.907 5.228 4.320 0.000 0.000 0.317 216 A C -1.220 176.182 177.584 -0.304 0.000 1.094 216 A CA -0.106 51.726 52.037 -0.342 0.000 0.764 216 A CB 1.670 20.575 19.000 -0.159 0.000 1.230 216 A HN 0.582 nan 8.150 nan 0.000 0.448 217 A N 1.172 123.807 122.820 -0.307 0.000 2.515 217 A HA 0.756 5.076 4.320 0.000 0.000 0.298 217 A C -1.350 176.013 177.584 -0.369 0.000 1.059 217 A CA -0.485 51.257 52.037 -0.491 0.000 0.698 217 A CB 1.634 20.162 19.000 -0.787 0.000 1.289 217 A HN 1.413 nan 8.150 nan 0.000 0.404 218 V N 0.986 120.677 119.914 -0.371 0.000 2.623 218 V HA 0.675 4.795 4.120 0.000 0.000 0.304 218 V C 0.526 176.427 176.094 -0.321 0.000 1.054 218 V CA -0.188 61.932 62.300 -0.300 0.000 0.882 218 V CB 2.005 33.724 31.823 -0.173 0.000 1.002 218 V HN 1.344 nan 8.190 nan 0.000 0.424 219 G N 4.348 112.860 108.800 -0.481 0.000 2.319 219 G HA2 0.753 4.713 3.960 0.000 0.000 0.308 219 G HA3 0.753 4.713 3.960 0.000 0.000 0.308 219 G C -0.428 174.361 174.900 -0.185 0.000 1.117 219 G CA -0.481 44.389 45.100 -0.384 0.000 0.903 219 G HN 0.902 nan 8.290 nan 0.000 0.436 220 R N 1.039 121.514 120.500 -0.041 0.000 2.747 220 R HA 0.522 4.862 4.340 0.000 0.000 0.272 220 R C -1.410 174.950 176.300 0.101 0.000 1.032 220 R CA -1.108 54.957 56.100 -0.058 0.000 0.896 220 R CB 1.089 31.395 30.300 0.011 0.000 1.253 220 R HN 0.434 nan 8.270 nan 0.000 0.461 221 Y N -0.690 119.768 120.300 0.264 0.000 2.496 221 Y HA 0.404 4.955 4.550 0.001 0.000 0.325 221 Y C 0.428 176.487 175.900 0.266 0.000 1.271 221 Y CA -1.171 57.148 58.100 0.365 0.000 1.368 221 Y CB 1.415 40.023 38.460 0.247 0.000 1.415 221 Y HN 0.537 nan 8.280 nan 0.000 0.527 222 C N 3.592 123.161 119.300 0.449 0.000 2.365 222 C HA 0.044 4.504 4.460 0.000 0.000 0.412 222 C C 1.349 176.407 174.990 0.113 0.000 1.023 222 C CA -0.620 58.460 59.018 0.104 0.000 1.287 222 C CB -2.375 25.391 27.740 0.043 0.000 1.675 222 C HN 0.917 nan 8.230 nan 0.000 0.520 223 D N 3.218 123.675 120.400 0.094 0.000 2.194 223 D HA -0.100 4.540 4.640 0.000 0.000 0.204 223 D C 1.861 178.184 176.300 0.037 0.000 0.964 223 D CA 1.205 55.254 54.000 0.082 0.000 0.846 223 D CB -0.166 40.681 40.800 0.079 0.000 0.962 223 D HN 0.606 nan 8.370 nan 0.000 0.490 224 A N 0.824 123.649 122.820 0.008 0.000 2.015 224 A HA 0.297 4.618 4.320 0.000 0.000 0.219 224 A C 1.616 179.198 177.584 -0.003 0.000 1.163 224 A CA 1.161 53.195 52.037 -0.005 0.000 0.646 224 A CB -0.176 18.810 19.000 -0.024 0.000 0.806 224 A HN 0.411 nan 8.150 nan 0.000 0.448 225 A N 1.008 123.828 122.820 -0.000 0.000 2.646 225 A HA 0.602 4.922 4.320 0.000 0.000 0.312 225 A C -2.682 174.912 177.584 0.016 0.000 1.245 225 A CA -1.364 50.675 52.037 0.002 0.000 0.755 225 A CB 0.432 19.427 19.000 -0.007 0.000 1.132 225 A HN 0.238 nan 8.150 nan 0.000 0.458 226 P HA 0.262 nan 4.420 nan 0.000 0.276 226 P C 0.252 177.553 177.300 0.001 0.000 1.244 226 P CA -0.086 63.024 63.100 0.016 0.000 0.801 226 P CB 1.325 33.031 31.700 0.009 0.000 1.006 227 S N 0.552 116.248 115.700 -0.007 0.000 2.576 227 S HA 0.110 4.580 4.470 0.000 0.000 0.276 227 S C 0.799 175.355 174.600 -0.075 0.000 1.339 227 S CA -0.329 57.842 58.200 -0.050 0.000 1.039 227 S CB -0.014 63.141 63.200 -0.075 0.000 0.902 227 S HN 0.341 nan 8.310 nan 0.000 0.516 228 K N 3.224 123.563 120.400 -0.101 0.000 2.399 228 K HA 0.323 4.643 4.320 0.000 0.000 0.204 228 K C 0.179 176.692 176.600 -0.146 0.000 1.023 228 K CA 0.110 56.339 56.287 -0.096 0.000 1.127 228 K CB 0.162 32.621 32.500 -0.068 0.000 0.856 228 K HN 0.548 nan 8.250 nan 0.000 0.514 229 L N -0.912 120.155 121.223 -0.261 0.000 3.135 229 L HA 0.255 4.595 4.340 0.000 0.000 0.279 229 L C 0.776 177.401 176.870 -0.408 0.000 1.200 229 L CA -0.101 54.518 54.840 -0.369 0.000 1.016 229 L CB 1.160 42.894 42.059 -0.541 0.000 1.391 229 L HN 0.291 nan 8.230 nan 0.000 0.588 230 G N -0.313 108.331 108.800 -0.260 0.000 2.143 230 G HA2 -0.231 3.730 3.960 0.000 0.000 0.249 230 G HA3 -0.231 3.730 3.960 0.000 0.000 0.249 230 G C 0.107 175.000 174.900 -0.012 0.000 0.981 230 G CA -0.139 44.894 45.100 -0.112 0.000 0.665 230 G HN 0.362 nan 8.290 nan 0.000 0.528 231 H N 0.512 119.547 119.070 -0.058 0.000 2.547 231 H HA 0.381 4.938 4.556 0.000 0.000 0.362 231 H C 1.167 176.419 175.328 -0.126 0.000 1.181 231 H CA -0.253 55.743 56.048 -0.087 0.000 1.376 231 H CB 0.238 29.953 29.762 -0.078 0.000 1.488 231 H HN 0.491 nan 8.280 nan 0.000 0.583 232 N N 0.000 118.642 118.700 -0.096 0.000 1.763 232 N HA 0.000 4.740 4.740 0.000 0.000 0.220 232 N CA 0.000 52.821 53.050 -0.381 0.000 0.885 232 N CB 0.000 37.846 38.487 -1.069 0.000 1.341 232 N HN 0.000 nan 8.380 nan 0.000 0.667