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 2d07_1_A DATA FIRST_RESID 113 DATA SEQUENCE GVSEAELLTK TLPDILTFNL DIVIIGINPG LMAAYKGHHY PGPGNHFWKC DATA SEQUENCE LFMSGLSEVQ LNHMDDHTLP GKYGIGFTNM VERTTPGXXX LSSKEFREGG DATA SEQUENCE RILVQKLQKY QPRIAVFNGK CIYEIFSKEV FGVKVKNLEF GLQPHKIPDT DATA SEQUENCE ETLCYVMPSS SARCAQFPRA QDKVHYYIKL KDLRDQLKGI ERNMDVQEVQ DATA SEQUENCE YTFDLQLAQE DAKKMAVK 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 113 G HA2 0.000 nan 3.960 nan 0.000 0.244 113 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 113 G C 0.000 174.901 174.900 0.001 0.000 0.946 113 G CA 0.000 45.101 45.100 0.001 0.000 0.502 114 V N 1.697 121.611 119.914 0.000 0.000 2.539 114 V HA 0.377 4.497 4.120 -0.000 0.000 0.294 114 V C 0.445 176.539 176.094 0.000 0.000 0.994 114 V CA 1.989 64.289 62.300 0.000 0.000 1.169 114 V CB -0.291 31.532 31.823 -0.000 0.000 0.898 114 V HN 2.477 nan 8.190 nan 0.000 0.471 115 S N 4.133 119.833 115.700 0.000 0.000 2.742 115 S HA -0.095 4.375 4.470 -0.000 0.000 0.854 115 S C -0.685 173.916 174.600 0.001 0.000 0.769 115 S CA 0.449 58.649 58.200 0.000 0.000 1.572 115 S CB -0.743 62.456 63.200 -0.001 0.000 1.127 115 S HN 1.054 nan 8.310 nan 0.000 0.384 116 E N 3.084 123.285 120.200 0.002 0.000 2.331 116 E HA 0.605 4.954 4.350 -0.000 0.000 0.243 116 E C 0.262 176.864 176.600 0.004 0.000 0.925 116 E CA 0.033 56.435 56.400 0.004 0.000 0.760 116 E CB 1.357 31.059 29.700 0.004 0.000 1.254 116 E HN 0.705 nan 8.360 nan 0.000 0.419 117 A N 3.127 125.950 122.820 0.004 0.000 2.624 117 A HA 0.170 4.490 4.320 -0.000 0.000 0.287 117 A C -0.064 177.524 177.584 0.007 0.000 1.087 117 A CA -0.452 51.587 52.037 0.004 0.000 0.964 117 A CB 0.204 19.204 19.000 -0.001 0.000 1.231 117 A HN 0.411 nan 8.150 nan 0.000 0.551 118 E N 1.393 121.601 120.200 0.013 0.000 2.406 118 E HA 0.314 4.663 4.350 -0.000 0.000 0.258 118 E C 0.142 176.762 176.600 0.032 0.000 1.043 118 E CA 0.246 56.660 56.400 0.024 0.000 0.929 118 E CB 0.182 29.905 29.700 0.038 0.000 0.969 118 E HN 0.647 nan 8.360 nan 0.000 0.462 119 L N 0.246 121.486 121.223 0.029 0.000 2.416 119 L HA 0.382 4.721 4.340 -0.000 0.000 0.262 119 L C 0.659 177.578 176.870 0.082 0.000 1.093 119 L CA -0.864 53.997 54.840 0.035 0.000 0.801 119 L CB 0.614 42.679 42.059 0.011 0.000 1.191 119 L HN 0.463 nan 8.230 nan 0.000 0.459 120 L N 0.096 121.369 121.223 0.083 0.000 2.049 120 L HA 0.031 4.371 4.340 -0.000 0.000 0.203 120 L C 1.420 178.394 176.870 0.174 0.000 1.074 120 L CA 0.831 55.755 54.840 0.141 0.000 0.749 120 L CB -0.453 41.647 42.059 0.069 0.000 0.907 120 L HN 0.935 nan 8.230 nan 0.000 0.439 121 T N -0.384 114.216 114.554 0.076 0.000 2.928 121 T HA 0.205 4.555 4.350 -0.000 0.000 0.305 121 T C -0.294 174.397 174.700 -0.015 0.000 1.035 121 T CA -0.352 61.773 62.100 0.041 0.000 1.145 121 T CB 1.463 70.334 68.868 0.005 0.000 0.963 121 T HN 0.109 nan 8.240 nan 0.000 0.545 122 K N 1.362 121.726 120.400 -0.061 0.000 2.527 122 K HA 0.513 4.833 4.320 -0.000 0.000 0.260 122 K C -0.963 175.550 176.600 -0.145 0.000 0.937 122 K CA -0.769 55.407 56.287 -0.185 0.000 0.826 122 K CB 2.066 34.279 32.500 -0.478 0.000 1.359 122 K HN 0.892 nan 8.250 nan 0.000 0.434 123 T N 0.902 115.369 114.554 -0.145 0.000 2.797 123 T HA 0.409 4.759 4.350 -0.000 0.000 0.279 123 T C -0.637 173.979 174.700 -0.140 0.000 0.991 123 T CA -0.896 61.134 62.100 -0.116 0.000 0.979 123 T CB 1.076 69.897 68.868 -0.079 0.000 0.943 123 T HN 0.360 nan 8.240 nan 0.000 0.444 124 L N 5.020 126.151 121.223 -0.154 0.000 2.283 124 L HA 0.501 4.841 4.340 -0.000 0.000 0.287 124 L C -2.491 174.309 176.870 -0.117 0.000 1.073 124 L CA -1.950 52.769 54.840 -0.203 0.000 0.822 124 L CB 0.097 41.951 42.059 -0.341 0.000 1.186 124 L HN 0.465 nan 8.230 nan 0.000 0.436 125 P HA 0.106 nan 4.420 nan 0.000 0.268 125 P C -0.941 176.412 177.300 0.088 0.000 1.205 125 P CA -0.136 62.971 63.100 0.012 0.000 0.771 125 P CB 0.407 32.125 31.700 0.030 0.000 0.858 126 D N 1.286 121.724 120.400 0.063 0.000 2.361 126 D HA 0.161 4.801 4.640 -0.000 0.000 0.239 126 D C 0.284 176.584 176.300 -0.000 0.000 1.200 126 D CA 0.479 54.507 54.000 0.046 0.000 0.915 126 D CB 0.388 41.172 40.800 -0.026 0.000 1.170 126 D HN 0.230 nan 8.370 nan 0.000 0.444 127 I N 2.032 122.557 120.570 -0.075 0.000 2.595 127 I HA 0.217 4.387 4.170 -0.000 0.000 0.275 127 I C -0.805 175.218 176.117 -0.157 0.000 1.092 127 I CA -0.200 61.048 61.300 -0.087 0.000 1.145 127 I CB 0.388 38.350 38.000 -0.064 0.000 1.276 127 I HN -0.022 nan 8.210 nan 0.000 0.497 128 L N 4.847 125.906 121.223 -0.273 0.000 2.401 128 L HA 0.715 5.055 4.340 -0.000 0.000 0.266 128 L C -0.100 176.434 176.870 -0.560 0.000 0.991 128 L CA -0.436 54.075 54.840 -0.549 0.000 0.818 128 L CB 2.594 44.063 42.059 -0.983 0.000 1.321 128 L HN 0.460 nan 8.230 nan 0.000 0.413 129 T N -2.052 112.235 114.554 -0.445 0.000 2.787 129 T HA 0.615 4.964 4.350 -0.000 0.000 0.297 129 T C -0.642 174.074 174.700 0.026 0.000 1.221 129 T CA -0.699 61.349 62.100 -0.086 0.000 1.006 129 T CB 1.246 70.150 68.868 0.061 0.000 1.328 129 T HN 0.071 nan 8.240 nan 0.000 0.509 130 F N 1.412 121.502 119.950 0.232 0.000 2.380 130 F HA 0.433 4.960 4.527 0.000 0.000 0.325 130 F C 1.426 177.287 175.800 0.102 0.000 1.136 130 F CA 0.058 58.184 58.000 0.210 0.000 1.171 130 F CB 0.090 39.183 39.000 0.155 0.000 1.230 130 F HN 0.911 nan 8.300 nan 0.000 0.554 131 N N -0.405 118.450 118.700 0.259 0.000 2.776 131 N HA -0.219 4.521 4.740 -0.000 0.000 0.250 131 N C -1.108 174.449 175.510 0.078 0.000 1.112 131 N CA 0.048 53.187 53.050 0.147 0.000 0.733 131 N CB -1.699 36.872 38.487 0.139 0.000 1.097 131 N HN 0.307 nan 8.380 nan 0.000 0.558 132 L N 0.102 121.350 121.223 0.043 0.000 2.395 132 L HA 0.181 4.521 4.340 -0.000 0.000 0.269 132 L C 1.267 178.126 176.870 -0.017 0.000 1.133 132 L CA -0.343 54.493 54.840 -0.007 0.000 0.812 132 L CB 0.537 42.557 42.059 -0.065 0.000 1.125 132 L HN 0.082 nan 8.230 nan 0.000 0.452 133 D N 1.701 122.084 120.400 -0.028 0.000 2.137 133 D HA 0.164 4.804 4.640 -0.000 0.000 0.202 133 D C 0.351 176.605 176.300 -0.077 0.000 0.970 133 D CA 1.402 55.379 54.000 -0.039 0.000 0.837 133 D CB 0.484 41.264 40.800 -0.033 0.000 0.981 133 D HN 0.258 nan 8.370 nan 0.000 0.475 134 I N 0.182 120.686 120.570 -0.110 0.000 2.647 134 I HA 0.264 4.434 4.170 -0.000 0.000 0.295 134 I C -1.045 174.934 176.117 -0.230 0.000 1.078 134 I CA -0.833 60.366 61.300 -0.168 0.000 1.048 134 I CB 3.419 41.306 38.000 -0.188 0.000 1.239 134 I HN -0.413 nan 8.210 nan 0.000 0.421 135 V N 6.037 125.793 119.914 -0.262 0.000 2.482 135 V HA 0.384 4.503 4.120 -0.000 0.000 0.295 135 V C -0.263 175.610 176.094 -0.368 0.000 1.026 135 V CA -0.578 61.526 62.300 -0.327 0.000 0.856 135 V CB 2.004 33.668 31.823 -0.265 0.000 1.001 135 V HN 0.381 nan 8.190 nan 0.000 0.424 136 I N 6.138 126.433 120.570 -0.459 0.000 2.396 136 I HA 0.371 4.541 4.170 -0.000 0.000 0.289 136 I C 0.024 175.994 176.117 -0.245 0.000 1.056 136 I CA 0.095 61.166 61.300 -0.381 0.000 1.365 136 I CB 0.909 38.605 38.000 -0.506 0.000 1.407 136 I HN 0.432 nan 8.210 nan 0.000 0.509 137 I N 5.759 126.168 120.570 -0.268 0.000 2.362 137 I HA 0.528 4.698 4.170 -0.000 0.000 0.289 137 I C 0.707 176.791 176.117 -0.054 0.000 0.994 137 I CA -0.252 60.915 61.300 -0.222 0.000 1.158 137 I CB 1.853 39.548 38.000 -0.508 0.000 1.315 137 I HN 0.617 nan 8.210 nan 0.000 0.451 138 G N 4.600 113.432 108.800 0.053 0.000 2.597 138 G HA2 0.555 4.515 3.960 -0.000 0.000 0.317 138 G HA3 0.555 4.515 3.960 -0.000 0.000 0.317 138 G C 0.776 175.753 174.900 0.129 0.000 1.230 138 G CA -0.731 44.448 45.100 0.130 0.000 0.996 138 G HN 0.708 nan 8.290 nan 0.000 0.490 139 I N -1.933 118.734 120.570 0.160 0.000 2.193 139 I HA 0.215 4.385 4.170 -0.000 0.000 0.240 139 I C 0.584 176.787 176.117 0.142 0.000 1.084 139 I CA 0.753 62.174 61.300 0.202 0.000 1.365 139 I CB -0.032 38.114 38.000 0.243 0.000 1.064 139 I HN 0.333 nan 8.210 nan 0.000 0.410 140 N N -0.054 118.699 118.700 0.088 0.000 2.516 140 N HA 0.426 5.166 4.740 -0.000 0.000 0.268 140 N C -3.029 172.471 175.510 -0.017 0.000 1.096 140 N CA -1.354 51.712 53.050 0.027 0.000 0.954 140 N CB 1.764 40.263 38.487 0.019 0.000 1.676 140 N HN -0.160 nan 8.380 nan 0.000 0.490 141 P HA 0.253 nan 4.420 nan 0.000 0.271 141 P C 0.160 177.405 177.300 -0.093 0.000 1.216 141 P CA -0.209 62.804 63.100 -0.144 0.000 0.776 141 P CB 0.605 32.182 31.700 -0.205 0.000 0.881 142 G N 1.368 110.112 108.800 -0.093 0.000 2.667 142 G HA2 0.058 4.018 3.960 -0.000 0.000 0.250 142 G HA3 0.058 4.018 3.960 -0.000 0.000 0.250 142 G C 0.802 175.686 174.900 -0.025 0.000 1.212 142 G CA -0.424 44.651 45.100 -0.041 0.000 0.874 142 G HN 0.515 nan 8.290 nan 0.000 0.561 143 L N 0.298 121.525 121.223 0.007 0.000 2.017 143 L HA -0.037 4.303 4.340 -0.000 0.000 0.208 143 L C 2.762 179.693 176.870 0.102 0.000 1.073 143 L CA 1.659 56.535 54.840 0.061 0.000 0.745 143 L CB -0.349 41.719 42.059 0.014 0.000 0.894 143 L HN 0.422 nan 8.230 nan 0.000 0.432 144 M N -0.932 118.683 119.600 0.024 0.000 2.229 144 M HA -0.078 4.402 4.480 -0.000 0.000 0.264 144 M C 2.375 178.674 176.300 -0.002 0.000 1.063 144 M CA 1.531 56.844 55.300 0.022 0.000 1.114 144 M CB -1.622 30.963 32.600 -0.026 0.000 1.387 144 M HN 0.411 nan 8.290 nan 0.000 0.420 145 A N 0.238 123.021 122.820 -0.061 0.000 1.902 145 A HA -0.003 4.316 4.320 -0.000 0.000 0.217 145 A C 2.435 179.926 177.584 -0.155 0.000 1.181 145 A CA 2.080 54.032 52.037 -0.142 0.000 0.623 145 A CB -0.829 18.033 19.000 -0.230 0.000 0.818 145 A HN 0.462 nan 8.150 nan 0.000 0.443 146 A N -1.636 121.120 122.820 -0.107 0.000 1.873 146 A HA -0.040 4.280 4.320 -0.000 0.000 0.215 146 A C 2.105 179.582 177.584 -0.178 0.000 1.186 146 A CA 1.460 53.406 52.037 -0.152 0.000 0.616 146 A CB -0.768 18.165 19.000 -0.111 0.000 0.823 146 A HN 0.573 nan 8.150 nan 0.000 0.442 147 Y N 0.100 120.344 120.300 -0.092 0.000 2.242 147 Y HA -0.104 4.446 4.550 -0.001 0.000 0.291 147 Y C 2.386 178.253 175.900 -0.054 0.000 1.137 147 Y CA 1.804 59.865 58.100 -0.065 0.000 1.181 147 Y CB 0.012 38.442 38.460 -0.050 0.000 0.989 147 Y HN 0.231 nan 8.280 nan 0.000 0.527 148 K N -0.949 119.493 120.400 0.069 0.000 2.228 148 K HA 0.064 4.384 4.320 -0.000 0.000 0.202 148 K C 1.381 177.990 176.600 0.014 0.000 1.051 148 K CA 0.812 57.145 56.287 0.078 0.000 0.960 148 K CB -0.145 32.395 32.500 0.066 0.000 0.743 148 K HN 0.385 nan 8.250 nan 0.000 0.458 149 G N 1.915 110.635 108.800 -0.134 0.000 2.137 149 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.237 149 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.237 149 G C -0.395 174.171 174.900 -0.557 0.000 1.002 149 G CA -0.036 44.876 45.100 -0.314 0.000 0.702 149 G HN 0.365 nan 8.290 nan 0.000 0.515 150 H N -0.894 118.144 119.070 -0.053 0.000 2.980 150 H HA 0.382 4.937 4.556 -0.001 0.000 0.367 150 H C -0.411 174.809 175.328 -0.181 0.000 1.206 150 H CA -0.737 55.314 56.048 0.005 0.000 1.126 150 H CB 1.211 31.114 29.762 0.234 0.000 1.838 150 H HN 0.345 nan 8.280 nan 0.000 0.552 151 H N 1.380 120.433 119.070 -0.028 0.000 2.548 151 H HA 0.016 4.571 4.556 -0.001 0.000 0.331 151 H C -0.127 175.265 175.328 0.107 0.000 1.093 151 H CA -0.009 55.864 56.048 -0.293 0.000 1.367 151 H CB 0.695 29.931 29.762 -0.877 0.000 1.455 151 H HN 0.609 nan 8.280 nan 0.000 0.519 152 Y N -0.926 119.467 120.300 0.156 0.000 3.027 152 Y HA -0.190 4.359 4.550 -0.002 0.000 0.195 152 Y C -2.090 174.049 175.900 0.399 0.000 1.381 152 Y CA -0.370 57.877 58.100 0.246 0.000 1.015 152 Y CB -2.072 36.500 38.460 0.186 0.000 1.329 152 Y HN 0.534 nan 8.280 nan 0.000 0.462 153 P HA 0.301 nan 4.420 nan 0.000 0.274 153 P C 0.851 178.203 177.300 0.087 0.000 1.237 153 P CA 0.377 63.422 63.100 -0.091 0.000 0.793 153 P CB 1.279 32.718 31.700 -0.436 0.000 0.977 154 G N 1.716 110.577 108.800 0.103 0.000 2.502 154 G HA2 0.596 4.555 3.960 -0.000 0.000 0.305 154 G HA3 0.596 4.555 3.960 -0.000 0.000 0.305 154 G C -2.135 172.800 174.900 0.058 0.000 1.190 154 G CA -1.007 44.173 45.100 0.134 0.000 0.933 154 G HN 0.458 nan 8.290 nan 0.000 0.503 155 P HA 0.551 nan 4.420 nan 0.000 0.301 155 P C 0.458 177.798 177.300 0.066 0.000 1.309 155 P CA 0.434 63.582 63.100 0.081 0.000 0.782 155 P CB 1.490 33.229 31.700 0.065 0.000 1.282 156 G N -0.813 108.018 108.800 0.051 0.000 2.157 156 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.239 156 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.239 156 G C -0.003 174.865 174.900 -0.054 0.000 0.982 156 G CA 0.228 45.330 45.100 0.002 0.000 0.650 156 G HN 0.820 nan 8.290 nan 0.000 0.527 157 N N -1.545 117.148 118.700 -0.011 0.000 2.242 157 N HA 0.659 5.399 4.740 -0.000 0.000 0.292 157 N C 0.392 175.930 175.510 0.046 0.000 1.125 157 N CA -0.726 52.316 53.050 -0.013 0.000 0.783 157 N CB 0.900 39.507 38.487 0.201 0.000 1.558 157 N HN 0.218 nan 8.380 nan 0.000 0.472 158 H N 1.212 120.341 119.070 0.099 0.000 2.652 158 H HA 0.141 4.696 4.556 -0.001 0.000 0.274 158 H C 0.688 175.989 175.328 -0.046 0.000 1.021 158 H CA -0.286 55.776 56.048 0.023 0.000 1.187 158 H CB 0.424 30.167 29.762 -0.032 0.000 1.505 158 H HN 0.497 nan 8.280 nan 0.000 0.530 159 F N 0.857 120.765 119.950 -0.069 0.000 2.025 159 F HA -0.289 4.237 4.527 -0.001 0.000 0.297 159 F C 1.337 176.982 175.800 -0.258 0.000 1.132 159 F CA 1.717 59.552 58.000 -0.275 0.000 1.191 159 F CB -0.492 38.119 39.000 -0.649 0.000 0.963 159 F HN 0.134 nan 8.300 nan 0.000 0.481 160 W N 0.836 122.045 121.300 -0.151 0.000 2.374 160 W HA -0.127 4.534 4.660 0.001 0.000 0.288 160 W C 2.505 178.892 176.519 -0.220 0.000 1.218 160 W CA 1.372 58.571 57.345 -0.244 0.000 1.245 160 W CB -0.441 29.041 29.460 0.036 0.000 1.126 160 W HN -0.034 nan 8.180 nan 0.000 0.545 161 K N -0.773 119.661 120.400 0.057 0.000 2.025 161 K HA -0.141 4.179 4.320 -0.000 0.000 0.207 161 K C 1.954 178.450 176.600 -0.173 0.000 1.049 161 K CA 1.603 57.896 56.287 0.011 0.000 0.933 161 K CB -0.770 31.742 32.500 0.020 0.000 0.714 161 K HN 0.123 nan 8.250 nan 0.000 0.438 162 C N 0.830 119.881 119.300 -0.415 0.000 2.425 162 C HA -0.084 4.376 4.460 -0.000 0.000 0.277 162 C C 2.520 177.061 174.990 -0.747 0.000 1.280 162 C CA 0.240 58.790 59.018 -0.780 0.000 1.744 162 C CB -0.692 26.173 27.740 -1.459 0.000 1.989 162 C HN 0.431 nan 8.230 nan 0.000 0.491 163 L N 0.025 120.850 121.223 -0.663 0.000 2.042 163 L HA -0.140 4.200 4.340 -0.000 0.000 0.210 163 L C 2.087 178.858 176.870 -0.165 0.000 1.076 163 L CA 1.998 56.587 54.840 -0.419 0.000 0.749 163 L CB -0.857 40.856 42.059 -0.577 0.000 0.893 163 L HN 0.368 nan 8.230 nan 0.000 0.432 164 F N 0.143 119.947 119.950 -0.244 0.000 2.149 164 F HA -0.136 4.390 4.527 -0.001 0.000 0.294 164 F C 2.322 178.034 175.800 -0.146 0.000 1.095 164 F CA 1.628 59.537 58.000 -0.152 0.000 1.276 164 F CB -0.382 38.560 39.000 -0.096 0.000 1.023 164 F HN 0.159 nan 8.300 nan 0.000 0.480 165 M N -0.305 119.086 119.600 -0.348 0.000 2.460 165 M HA -0.035 4.445 4.480 -0.000 0.000 0.263 165 M C 1.843 177.935 176.300 -0.346 0.000 1.071 165 M CA 1.627 56.669 55.300 -0.431 0.000 1.096 165 M CB -1.321 31.102 32.600 -0.295 0.000 1.408 165 M HN 0.322 nan 8.290 nan 0.000 0.463 166 S N -0.163 115.367 115.700 -0.285 0.000 2.524 166 S HA 0.369 4.839 4.470 -0.000 0.000 0.216 166 S C 1.596 176.101 174.600 -0.158 0.000 0.987 166 S CA 0.405 58.492 58.200 -0.188 0.000 0.909 166 S CB -0.067 63.072 63.200 -0.101 0.000 0.781 166 S HN 0.750 nan 8.310 nan 0.000 0.521 167 G N 1.040 109.728 108.800 -0.187 0.000 2.141 167 G HA2 -0.217 3.742 3.960 -0.000 0.000 0.242 167 G HA3 -0.217 3.742 3.960 -0.000 0.000 0.242 167 G C 0.480 175.353 174.900 -0.044 0.000 0.982 167 G CA 0.364 45.393 45.100 -0.118 0.000 0.662 167 G HN 0.494 nan 8.290 nan 0.000 0.527 168 L N 0.837 122.025 121.223 -0.059 0.000 2.313 168 L HA 0.216 4.555 4.340 -0.000 0.000 0.214 168 L C 1.685 178.502 176.870 -0.089 0.000 1.119 168 L CA 1.376 56.184 54.840 -0.053 0.000 0.809 168 L CB -0.056 41.958 42.059 -0.076 0.000 0.933 168 L HN 0.570 nan 8.230 nan 0.000 0.449 169 S N -2.036 113.619 115.700 -0.075 0.000 2.513 169 S HA 0.221 4.690 4.470 -0.000 0.000 0.299 169 S C 0.635 175.360 174.600 0.209 0.000 1.087 169 S CA -0.808 57.323 58.200 -0.116 0.000 1.012 169 S CB 1.879 64.955 63.200 -0.206 0.000 1.044 169 S HN 0.293 nan 8.310 nan 0.000 0.485 170 E N 1.500 121.879 120.200 0.297 0.000 2.106 170 E HA -0.002 4.348 4.350 -0.000 0.000 0.192 170 E C 0.933 177.715 176.600 0.305 0.000 0.984 170 E CA 1.083 57.651 56.400 0.281 0.000 0.806 170 E CB -0.521 29.324 29.700 0.242 0.000 0.750 170 E HN 0.649 nan 8.360 nan 0.000 0.458 171 V N -1.746 118.249 119.914 0.136 0.000 3.155 171 V HA 0.326 4.445 4.120 -0.000 0.000 0.313 171 V C -0.705 174.995 176.094 -0.657 0.000 1.162 171 V CA -1.533 60.625 62.300 -0.237 0.000 1.048 171 V CB 1.652 33.381 31.823 -0.156 0.000 1.092 171 V HN 0.006 nan 8.190 nan 0.000 0.447 172 Q N 1.135 120.246 119.800 -1.149 0.000 2.307 172 Q HA 0.504 4.843 4.340 -0.000 0.000 0.261 172 Q C -0.922 174.861 176.000 -0.360 0.000 1.051 172 Q CA 0.404 55.691 55.803 -0.860 0.000 0.911 172 Q CB -0.096 28.192 28.738 -0.751 0.000 1.227 172 Q HN 0.744 nan 8.270 nan 0.000 0.418 173 L N 3.344 124.458 121.223 -0.181 0.000 2.376 173 L HA 0.622 4.962 4.340 -0.000 0.000 0.267 173 L C 0.152 176.799 176.870 -0.373 0.000 1.035 173 L CA -1.117 53.598 54.840 -0.209 0.000 0.800 173 L CB 1.309 43.328 42.059 -0.066 0.000 1.290 173 L HN 0.858 nan 8.230 nan 0.000 0.462 174 N N -3.015 115.190 118.700 -0.824 0.000 2.902 174 N HA 0.170 4.910 4.740 -0.000 0.000 0.268 174 N C 0.535 174.968 175.510 -1.795 0.000 1.450 174 N CA -0.746 51.602 53.050 -1.171 0.000 0.819 174 N CB 0.255 38.363 38.487 -0.632 0.000 1.540 174 N HN 0.630 nan 8.380 nan 0.000 0.545 175 H N -0.739 117.610 119.070 -1.202 0.000 2.426 175 H HA -0.099 4.457 4.556 -0.000 0.000 0.298 175 H C 0.780 175.831 175.328 -0.462 0.000 1.107 175 H CA 1.405 57.158 56.048 -0.491 0.000 1.298 175 H CB -0.280 29.493 29.762 0.018 0.000 1.377 175 H HN 0.401 nan 8.280 nan 0.000 0.519 176 M N 1.355 120.335 119.600 -1.032 0.000 2.446 176 M HA -0.082 4.397 4.480 -0.000 0.000 0.263 176 M C 0.732 176.780 176.300 -0.420 0.000 1.066 176 M CA 0.770 55.538 55.300 -0.887 0.000 1.087 176 M CB -0.422 31.757 32.600 -0.703 0.000 1.406 176 M HN 0.328 nan 8.290 nan 0.000 0.459 177 D N 0.384 120.552 120.400 -0.388 0.000 2.339 177 D HA -0.053 4.586 4.640 -0.000 0.000 0.217 177 D C 1.237 177.637 176.300 0.168 0.000 1.050 177 D CA 0.325 54.257 54.000 -0.114 0.000 0.856 177 D CB -0.077 40.622 40.800 -0.168 0.000 0.922 177 D HN 0.439 nan 8.370 nan 0.000 0.518 178 D N 0.748 121.306 120.400 0.263 0.000 2.190 178 D HA -0.232 4.408 4.640 -0.000 0.000 0.200 178 D C 1.345 177.836 176.300 0.318 0.000 0.992 178 D CA 1.300 55.584 54.000 0.474 0.000 0.854 178 D CB -0.715 40.266 40.800 0.301 0.000 0.936 178 D HN 0.284 nan 8.370 nan 0.000 0.462 179 H N -0.641 118.601 119.070 0.286 0.000 2.547 179 H HA 0.073 4.629 4.556 -0.000 0.000 0.272 179 H C 1.884 177.331 175.328 0.197 0.000 0.989 179 H CA 1.657 57.837 56.048 0.221 0.000 1.214 179 H CB 0.105 29.968 29.762 0.168 0.000 1.389 179 H HN 0.420 nan 8.280 nan 0.000 0.577 180 T N -2.387 112.352 114.554 0.307 0.000 3.065 180 T HA -0.001 4.349 4.350 -0.000 0.000 0.252 180 T C 1.806 176.673 174.700 0.278 0.000 1.099 180 T CA 0.074 62.318 62.100 0.240 0.000 1.063 180 T CB -0.170 68.819 68.868 0.201 0.000 0.948 180 T HN 0.041 nan 8.240 nan 0.000 0.506 181 L N 1.927 123.378 121.223 0.380 0.000 2.046 181 L HA 0.151 4.491 4.340 -0.000 0.000 0.208 181 L C -0.564 176.462 176.870 0.260 0.000 1.077 181 L CA 1.581 56.683 54.840 0.437 0.000 0.747 181 L CB -1.253 41.096 42.059 0.483 0.000 0.896 181 L HN 0.208 nan 8.230 nan 0.000 0.432 182 P HA -0.119 nan 4.420 nan 0.000 0.215 182 P C 1.617 178.962 177.300 0.074 0.000 1.157 182 P CA 1.754 64.906 63.100 0.088 0.000 0.868 182 P CB -0.198 31.541 31.700 0.064 0.000 0.788 183 G N -0.043 108.801 108.800 0.074 0.000 2.404 183 G HA2 -0.200 3.759 3.960 -0.000 0.000 0.215 183 G HA3 -0.200 3.759 3.960 -0.000 0.000 0.215 183 G C 1.467 176.350 174.900 -0.028 0.000 1.174 183 G CA 0.699 45.818 45.100 0.033 0.000 0.780 183 G HN 0.255 nan 8.290 nan 0.000 0.537 184 K N -0.964 119.390 120.400 -0.076 0.000 2.116 184 K HA 0.073 4.393 4.320 -0.000 0.000 0.203 184 K C 1.593 177.892 176.600 -0.502 0.000 1.052 184 K CA 0.846 56.934 56.287 -0.333 0.000 0.952 184 K CB 0.025 32.218 32.500 -0.512 0.000 0.729 184 K HN 0.466 nan 8.250 nan 0.000 0.446 185 Y N -0.808 119.527 120.300 0.059 0.000 2.500 185 Y HA 0.251 4.801 4.550 -0.000 0.000 0.246 185 Y C 1.061 176.967 175.900 0.009 0.000 1.146 185 Y CA -0.059 58.065 58.100 0.041 0.000 1.230 185 Y CB 1.164 39.663 38.460 0.065 0.000 1.214 185 Y HN 0.164 nan 8.280 nan 0.000 0.526 186 G N 1.497 110.362 108.800 0.110 0.000 2.198 186 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.260 186 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.260 186 G C -0.110 174.794 174.900 0.007 0.000 1.025 186 G CA 0.372 45.501 45.100 0.048 0.000 0.769 186 G HN 0.345 nan 8.290 nan 0.000 0.507 187 I N 0.191 120.771 120.570 0.015 0.000 2.474 187 I HA 0.692 4.862 4.170 -0.000 0.000 0.294 187 I C 0.830 176.813 176.117 -0.224 0.000 1.005 187 I CA -0.431 60.792 61.300 -0.128 0.000 1.113 187 I CB 2.043 39.964 38.000 -0.130 0.000 1.289 187 I HN 0.174 nan 8.210 nan 0.000 0.436 188 G N 4.307 112.868 108.800 -0.398 0.000 2.730 188 G HA2 0.812 4.771 3.960 -0.000 0.000 0.289 188 G HA3 0.812 4.771 3.960 -0.000 0.000 0.289 188 G C -1.604 172.880 174.900 -0.694 0.000 1.341 188 G CA -0.417 44.449 45.100 -0.390 0.000 0.932 188 G HN 0.328 nan 8.290 nan 0.000 0.481 189 F N -0.964 118.780 119.950 -0.343 0.000 2.588 189 F HA 0.791 5.318 4.527 -0.001 0.000 0.310 189 F C 0.397 176.001 175.800 -0.327 0.000 1.082 189 F CA -0.656 57.090 58.000 -0.422 0.000 0.929 189 F CB 2.908 41.395 39.000 -0.855 0.000 1.254 189 F HN 0.646 nan 8.300 nan 0.000 0.455 190 T N 1.179 115.714 114.554 -0.032 0.000 2.739 190 T HA 0.511 4.861 4.350 -0.000 0.000 0.303 190 T C -1.878 172.827 174.700 0.009 0.000 1.389 190 T CA -0.725 61.364 62.100 -0.019 0.000 1.001 190 T CB 1.555 70.380 68.868 -0.072 0.000 1.436 190 T HN 0.620 nan 8.240 nan 0.000 0.500 191 N N 0.774 119.488 118.700 0.023 0.000 2.525 191 N HA 0.322 5.062 4.740 -0.000 0.000 0.270 191 N C 0.468 176.017 175.510 0.066 0.000 1.321 191 N CA -0.604 52.471 53.050 0.041 0.000 0.797 191 N CB 1.890 40.401 38.487 0.039 0.000 1.529 191 N HN 0.627 nan 8.380 nan 0.000 0.491 192 M N 0.755 120.423 119.600 0.114 0.000 2.077 192 M HA 0.042 4.522 4.480 -0.000 0.000 0.261 192 M C -0.140 176.224 176.300 0.107 0.000 1.070 192 M CA 1.789 57.190 55.300 0.169 0.000 1.125 192 M CB 0.271 33.042 32.600 0.285 0.000 1.339 192 M HN 0.321 nan 8.290 nan 0.000 0.409 193 V N 1.175 121.126 119.914 0.061 0.000 2.384 193 V HA 0.180 4.300 4.120 -0.000 0.000 0.287 193 V C 0.685 176.770 176.094 -0.015 0.000 1.020 193 V CA -0.530 61.761 62.300 -0.015 0.000 0.850 193 V CB 1.271 33.036 31.823 -0.097 0.000 0.987 193 V HN 0.383 nan 8.190 nan 0.000 0.436 194 E N 3.134 123.324 120.200 -0.018 0.000 2.072 194 E HA -0.035 4.314 4.350 -0.000 0.000 0.191 194 E C 0.616 177.192 176.600 -0.040 0.000 0.985 194 E CA 0.743 57.130 56.400 -0.021 0.000 0.801 194 E CB 0.213 29.906 29.700 -0.013 0.000 0.750 194 E HN 0.533 nan 8.360 nan 0.000 0.452 195 R N 1.077 121.550 120.500 -0.045 0.000 2.357 195 R HA 0.221 4.561 4.340 -0.000 0.000 0.296 195 R C -0.631 175.640 176.300 -0.048 0.000 1.052 195 R CA 0.089 56.160 56.100 -0.049 0.000 0.988 195 R CB 1.331 31.604 30.300 -0.045 0.000 1.025 195 R HN -0.097 nan 8.270 nan 0.000 0.469 196 T N 2.405 116.933 114.554 -0.043 0.000 2.756 196 T HA 0.234 4.584 4.350 -0.000 0.000 0.290 196 T C -0.368 174.333 174.700 0.002 0.000 0.985 196 T CA -0.352 61.733 62.100 -0.025 0.000 0.955 196 T CB 1.342 70.195 68.868 -0.026 0.000 0.930 196 T HN 0.421 nan 8.240 nan 0.000 0.451 197 T N 5.470 120.024 114.554 -0.001 0.000 2.823 197 T HA 0.487 4.836 4.350 -0.000 0.000 0.279 197 T C -2.253 172.455 174.700 0.013 0.000 0.998 197 T CA -1.305 60.800 62.100 0.010 0.000 0.994 197 T CB 1.241 70.105 68.868 -0.008 0.000 0.960 197 T HN 0.274 nan 8.240 nan 0.000 0.448 198 P HA 0.336 nan 4.420 nan 0.000 0.266 198 P C 0.765 178.063 177.300 -0.002 0.000 1.193 198 P CA 0.816 63.918 63.100 0.003 0.000 0.770 198 P CB 0.053 31.748 31.700 -0.008 0.000 0.836 204 S N -0.600 115.015 115.700 -0.142 0.000 2.576 204 S HA 0.292 4.762 4.470 -0.000 0.000 0.272 204 S C 1.835 176.446 174.600 0.019 0.000 1.352 204 S CA 0.881 59.049 58.200 -0.053 0.000 1.021 204 S CB 1.331 64.486 63.200 -0.075 0.000 0.887 204 S HN 1.305 nan 8.310 nan 0.000 0.542 205 S N 3.040 118.803 115.700 0.105 0.000 2.371 205 S HA -0.035 4.435 4.470 -0.000 0.000 0.224 205 S C 2.324 176.996 174.600 0.120 0.000 1.029 205 S CA 1.587 59.897 58.200 0.182 0.000 0.978 205 S CB -0.858 62.407 63.200 0.107 0.000 0.833 205 S HN 0.864 nan 8.310 nan 0.000 0.466 206 K N 1.228 121.652 120.400 0.040 0.000 2.057 206 K HA -0.050 4.269 4.320 -0.000 0.000 0.207 206 K C 1.791 178.385 176.600 -0.009 0.000 1.049 206 K CA 1.804 58.099 56.287 0.013 0.000 0.931 206 K CB -1.289 31.208 32.500 -0.006 0.000 0.714 206 K HN 0.751 nan 8.250 nan 0.000 0.440 207 E N -0.818 119.336 120.200 -0.077 0.000 2.070 207 E HA -0.135 4.215 4.350 -0.000 0.000 0.197 207 E C 1.936 178.461 176.600 -0.125 0.000 1.004 207 E CA 1.434 57.740 56.400 -0.156 0.000 0.805 207 E CB -0.322 29.195 29.700 -0.304 0.000 0.744 207 E HN 0.593 nan 8.360 nan 0.000 0.451 208 F N 0.318 120.267 119.950 -0.000 0.000 2.234 208 F HA -0.160 4.370 4.527 0.004 0.000 0.299 208 F C 2.950 178.737 175.800 -0.021 0.000 1.087 208 F CA 1.516 59.516 58.000 0.000 0.000 1.340 208 F CB -0.927 38.073 39.000 -0.000 0.000 1.031 208 F HN -0.012 nan 8.300 nan 0.000 0.500 209 R N 0.615 121.201 120.500 0.144 0.000 2.061 209 R HA -0.053 4.287 4.340 -0.000 0.000 0.230 209 R C 2.165 178.477 176.300 0.020 0.000 1.140 209 R CA 1.919 58.049 56.100 0.051 0.000 0.940 209 R CB -1.932 28.384 30.300 0.026 0.000 0.839 209 R HN 0.375 nan 8.270 nan 0.000 0.429 210 E N 0.490 120.698 120.200 0.013 0.000 2.150 210 E HA 0.048 4.398 4.350 -0.000 0.000 0.193 210 E C 2.548 179.156 176.600 0.013 0.000 0.985 210 E CA 1.208 57.608 56.400 0.001 0.000 0.814 210 E CB -1.198 28.496 29.700 -0.010 0.000 0.752 210 E HN 0.752 nan 8.360 nan 0.000 0.466 211 G N 0.613 109.431 108.800 0.030 0.000 2.404 211 G HA2 0.038 3.998 3.960 -0.000 0.000 0.215 211 G HA3 0.038 3.998 3.960 -0.000 0.000 0.215 211 G C 1.958 176.911 174.900 0.088 0.000 1.174 211 G CA 1.254 46.388 45.100 0.057 0.000 0.780 211 G HN 0.713 nan 8.290 nan 0.000 0.537 212 G N 0.810 109.660 108.800 0.083 0.000 2.440 212 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.218 212 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.218 212 G C 1.974 176.868 174.900 -0.011 0.000 1.154 212 G CA 0.801 45.923 45.100 0.036 0.000 0.767 212 G HN 0.267 nan 8.290 nan 0.000 0.552 213 R N 0.475 120.959 120.500 -0.026 0.000 2.083 213 R HA 0.029 4.368 4.340 -0.000 0.000 0.237 213 R C 2.569 178.875 176.300 0.011 0.000 1.137 213 R CA 0.852 56.935 56.100 -0.028 0.000 0.951 213 R CB -1.105 29.180 30.300 -0.026 0.000 0.851 213 R HN 0.465 nan 8.270 nan 0.000 0.434 214 I N 0.753 121.340 120.570 0.029 0.000 2.252 214 I HA -0.250 3.920 4.170 -0.000 0.000 0.245 214 I C 2.353 178.513 176.117 0.071 0.000 1.102 214 I CA 0.702 62.028 61.300 0.042 0.000 1.385 214 I CB -0.324 37.699 38.000 0.037 0.000 1.064 214 I HN 0.041 nan 8.210 nan 0.000 0.414 215 L N 0.807 122.091 121.223 0.103 0.000 1.994 215 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 215 L C 2.454 179.430 176.870 0.177 0.000 1.071 215 L CA 1.876 56.806 54.840 0.150 0.000 0.745 215 L CB -0.647 41.554 42.059 0.237 0.000 0.892 215 L HN -0.027 nan 8.230 nan 0.000 0.431 216 V N -0.252 119.782 119.914 0.201 0.000 2.380 216 V HA -0.361 3.759 4.120 -0.000 0.000 0.251 216 V C 2.610 178.768 176.094 0.107 0.000 1.063 216 V CA 2.116 64.527 62.300 0.184 0.000 1.055 216 V CB -0.819 31.035 31.823 0.051 0.000 0.657 216 V HN 0.588 nan 8.190 nan 0.000 0.455 217 Q N -0.397 119.445 119.800 0.069 0.000 2.124 217 Q HA -0.213 4.126 4.340 -0.000 0.000 0.202 217 Q C 2.370 178.395 176.000 0.042 0.000 0.977 217 Q CA 1.467 57.295 55.803 0.043 0.000 0.850 217 Q CB -0.174 28.581 28.738 0.028 0.000 0.901 217 Q HN 0.622 nan 8.270 nan 0.000 0.429 218 K N 0.360 120.806 120.400 0.076 0.000 2.057 218 K HA -0.083 4.237 4.320 -0.000 0.000 0.206 218 K C 2.072 178.751 176.600 0.132 0.000 1.050 218 K CA 0.870 57.230 56.287 0.122 0.000 0.935 218 K CB -0.031 32.563 32.500 0.158 0.000 0.715 218 K HN 0.163 nan 8.250 nan 0.000 0.439 219 L N 0.978 122.264 121.223 0.104 0.000 2.056 219 L HA -0.209 4.131 4.340 -0.000 0.000 0.207 219 L C 2.413 179.326 176.870 0.071 0.000 1.078 219 L CA 1.342 56.235 54.840 0.088 0.000 0.749 219 L CB -0.380 41.741 42.059 0.103 0.000 0.901 219 L HN 0.240 nan 8.230 nan 0.000 0.433 220 Q N -0.300 119.540 119.800 0.066 0.000 2.291 220 Q HA -0.226 4.114 4.340 -0.000 0.000 0.206 220 Q C 2.103 178.108 176.000 0.009 0.000 0.976 220 Q CA 1.259 57.093 55.803 0.052 0.000 0.875 220 Q CB 0.067 28.837 28.738 0.052 0.000 0.927 220 Q HN 0.389 nan 8.270 nan 0.000 0.450 221 K N -0.189 120.171 120.400 -0.066 0.000 2.029 221 K HA -0.095 4.225 4.320 -0.000 0.000 0.205 221 K C 1.397 177.778 176.600 -0.366 0.000 1.042 221 K CA 0.888 57.050 56.287 -0.208 0.000 0.949 221 K CB -0.002 32.251 32.500 -0.411 0.000 0.740 221 K HN 0.130 nan 8.250 nan 0.000 0.442 222 Y N 1.463 121.561 120.300 -0.337 0.000 2.457 222 Y HA 0.059 4.608 4.550 -0.001 0.000 0.292 222 Y C 0.147 175.923 175.900 -0.207 0.000 1.125 222 Y CA 0.424 58.170 58.100 -0.591 0.000 1.254 222 Y CB 0.066 38.202 38.460 -0.541 0.000 1.012 222 Y HN 0.186 nan 8.280 nan 0.000 0.555 223 Q N 1.034 120.861 119.800 0.044 0.000 2.429 223 Q HA -0.193 4.147 4.340 -0.000 0.000 0.365 223 Q C -2.511 173.527 176.000 0.063 0.000 1.384 223 Q CA -0.325 55.520 55.803 0.070 0.000 1.089 223 Q CB -1.278 27.517 28.738 0.095 0.000 1.264 223 Q HN 0.317 nan 8.270 nan 0.000 0.342 224 P HA -0.016 nan 4.420 nan 0.000 0.274 224 P C 0.131 177.438 177.300 0.012 0.000 1.246 224 P CA -0.066 63.035 63.100 0.000 0.000 0.795 224 P CB 0.688 32.354 31.700 -0.057 0.000 1.006 225 R N 0.265 120.766 120.500 0.001 0.000 2.092 225 R HA 0.076 4.416 4.340 -0.000 0.000 0.231 225 R C 0.558 176.860 176.300 0.002 0.000 1.119 225 R CA 1.155 57.259 56.100 0.008 0.000 0.970 225 R CB -0.277 30.020 30.300 -0.004 0.000 0.864 225 R HN 0.508 nan 8.270 nan 0.000 0.440 226 I N -0.271 120.281 120.570 -0.029 0.000 2.534 226 I HA 0.301 4.471 4.170 -0.000 0.000 0.288 226 I C -0.934 175.146 176.117 -0.062 0.000 1.077 226 I CA -0.911 60.372 61.300 -0.029 0.000 1.051 226 I CB 2.209 40.163 38.000 -0.077 0.000 1.234 226 I HN -0.094 nan 8.210 nan 0.000 0.425 227 A N 6.457 129.266 122.820 -0.018 0.000 2.260 227 A HA 0.652 4.972 4.320 -0.000 0.000 0.312 227 A C -0.416 177.085 177.584 -0.139 0.000 1.321 227 A CA -0.413 51.535 52.037 -0.149 0.000 0.928 227 A CB 0.406 19.339 19.000 -0.112 0.000 1.158 227 A HN 0.468 nan 8.150 nan 0.000 0.542 228 V N 3.940 123.704 119.914 -0.251 0.000 2.348 228 V HA 0.266 4.385 4.120 -0.000 0.000 0.270 228 V C -0.715 175.215 176.094 -0.274 0.000 1.037 228 V CA -0.141 62.087 62.300 -0.120 0.000 0.872 228 V CB 0.176 31.914 31.823 -0.142 0.000 1.002 228 V HN 0.672 nan 8.190 nan 0.000 0.464 229 F N 3.466 123.380 119.950 -0.060 0.000 2.421 229 F HA 0.329 4.858 4.527 0.002 0.000 0.358 229 F C 0.961 176.741 175.800 -0.032 0.000 1.115 229 F CA -0.498 57.478 58.000 -0.040 0.000 1.160 229 F CB 0.531 39.533 39.000 0.003 0.000 1.123 229 F HN 0.401 nan 8.300 nan 0.000 0.508 230 N N 3.405 122.150 118.700 0.075 0.000 2.739 230 N HA 0.392 5.131 4.740 -0.000 0.000 0.266 230 N C -0.054 175.527 175.510 0.118 0.000 1.168 230 N CA 0.415 53.494 53.050 0.049 0.000 1.055 230 N CB -0.123 38.377 38.487 0.022 0.000 1.393 230 N HN 0.862 nan 8.380 nan 0.000 0.514 231 G N 0.192 109.071 108.800 0.131 0.000 2.742 231 G HA2 0.060 4.020 3.960 -0.000 0.000 0.686 231 G HA3 0.060 4.020 3.960 -0.000 0.000 0.686 231 G C 0.597 175.618 174.900 0.201 0.000 1.220 231 G CA -0.096 45.107 45.100 0.171 0.000 0.783 231 G HN 0.603 nan 8.290 nan 0.000 0.646 232 K N -0.068 120.451 120.400 0.198 0.000 2.057 232 K HA 0.003 4.322 4.320 -0.000 0.000 0.207 232 K C 2.980 179.645 176.600 0.107 0.000 1.049 232 K CA 2.922 59.267 56.287 0.097 0.000 0.931 232 K CB -1.107 31.395 32.500 0.003 0.000 0.714 232 K HN 1.806 nan 8.250 nan 0.000 0.440 233 C N 0.149 119.509 119.300 0.101 0.000 2.376 233 C HA -0.164 4.295 4.460 -0.000 0.000 0.275 233 C C 2.442 177.465 174.990 0.055 0.000 1.200 233 C CA 1.339 60.391 59.018 0.056 0.000 1.756 233 C CB -0.861 26.916 27.740 0.062 0.000 2.050 233 C HN 0.714 nan 8.230 nan 0.000 0.460 234 I N -0.366 120.288 120.570 0.140 0.000 2.208 234 I HA -0.171 3.998 4.170 -0.000 0.000 0.245 234 I C 2.137 178.402 176.117 0.246 0.000 1.097 234 I CA 2.035 63.459 61.300 0.207 0.000 1.363 234 I CB -0.870 37.305 38.000 0.292 0.000 1.051 234 I HN 0.586 nan 8.210 nan 0.000 0.413 235 Y N 1.414 121.755 120.300 0.068 0.000 2.263 235 Y HA -0.153 4.396 4.550 -0.002 0.000 0.292 235 Y C 2.374 178.218 175.900 -0.093 0.000 1.130 235 Y CA 1.967 59.950 58.100 -0.195 0.000 1.179 235 Y CB -0.327 37.905 38.460 -0.379 0.000 0.998 235 Y HN 0.313 nan 8.280 nan 0.000 0.532 236 E N 0.025 120.176 120.200 -0.082 0.000 2.110 236 E HA -0.212 4.137 4.350 -0.000 0.000 0.193 236 E C 2.165 178.645 176.600 -0.200 0.000 0.988 236 E CA 1.731 58.040 56.400 -0.150 0.000 0.804 236 E CB -0.213 29.445 29.700 -0.070 0.000 0.745 236 E HN 0.530 nan 8.360 nan 0.000 0.458 237 I N 0.124 120.592 120.570 -0.171 0.000 2.163 237 I HA -0.231 3.938 4.170 -0.000 0.000 0.240 237 I C 2.259 178.274 176.117 -0.171 0.000 1.081 237 I CA 0.868 62.039 61.300 -0.214 0.000 1.353 237 I CB -0.258 37.552 38.000 -0.318 0.000 1.054 237 I HN 0.080 nan 8.210 nan 0.000 0.407 238 F N 1.142 120.938 119.950 -0.257 0.000 2.126 238 F HA -0.292 4.233 4.527 -0.003 0.000 0.299 238 F C 2.842 178.345 175.800 -0.494 0.000 1.096 238 F CA 1.917 59.748 58.000 -0.281 0.000 1.255 238 F CB -0.227 38.687 39.000 -0.144 0.000 0.997 238 F HN -0.028 nan 8.300 nan 0.000 0.479 239 S N 0.190 115.618 115.700 -0.455 0.000 2.368 239 S HA -0.218 4.252 4.470 -0.000 0.000 0.225 239 S C 2.334 176.745 174.600 -0.314 0.000 1.030 239 S CA 2.009 59.947 58.200 -0.436 0.000 0.999 239 S CB -0.546 62.330 63.200 -0.540 0.000 0.844 239 S HN 0.489 nan 8.310 nan 0.000 0.459 240 K N 0.328 120.563 120.400 -0.275 0.000 2.103 240 K HA 0.094 4.414 4.320 -0.000 0.000 0.204 240 K C 2.125 178.585 176.600 -0.234 0.000 1.052 240 K CA 1.842 58.010 56.287 -0.199 0.000 0.945 240 K CB -1.792 30.613 32.500 -0.159 0.000 0.722 240 K HN 0.759 nan 8.250 nan 0.000 0.443 241 E N 0.215 120.226 120.200 -0.315 0.000 2.158 241 E HA 0.095 4.445 4.350 -0.000 0.000 0.191 241 E C 2.218 178.564 176.600 -0.423 0.000 0.982 241 E CA 1.333 57.545 56.400 -0.314 0.000 0.823 241 E CB -0.434 29.095 29.700 -0.285 0.000 0.766 241 E HN 0.355 nan 8.360 nan 0.000 0.468 242 V N -1.067 118.426 119.914 -0.702 0.000 2.581 242 V HA 0.105 4.224 4.120 -0.000 0.000 0.240 242 V C 2.105 177.842 176.094 -0.594 0.000 1.054 242 V CA 1.000 62.807 62.300 -0.820 0.000 1.076 242 V CB -0.324 30.607 31.823 -1.486 0.000 0.748 242 V HN 0.603 nan 8.190 nan 0.000 0.474 243 F N 0.427 120.175 119.950 -0.337 0.000 2.754 243 F HA 0.431 4.956 4.527 -0.004 0.000 0.297 243 F C 2.084 177.760 175.800 -0.207 0.000 1.122 243 F CA 0.634 58.462 58.000 -0.287 0.000 1.400 243 F CB 0.277 38.995 39.000 -0.470 0.000 1.117 243 F HN 0.302 nan 8.300 nan 0.000 0.587 244 G N 0.719 109.474 108.800 -0.075 0.000 2.458 244 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.237 244 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.237 244 G C 0.482 175.355 174.900 -0.044 0.000 1.113 244 G CA 0.262 45.325 45.100 -0.063 0.000 0.655 244 G HN 0.277 nan 8.290 nan 0.000 0.513 245 V N 1.756 121.663 119.914 -0.011 0.000 2.928 245 V HA 0.447 4.566 4.120 -0.000 0.000 0.307 245 V C 1.719 177.792 176.094 -0.035 0.000 1.105 245 V CA 2.406 64.701 62.300 -0.007 0.000 1.223 245 V CB 1.117 32.954 31.823 0.023 0.000 0.930 245 V HN 1.322 nan 8.190 nan 0.000 0.499 246 K N 4.130 124.514 120.400 -0.027 0.000 2.404 246 K HA 0.493 4.813 4.320 -0.000 0.000 0.194 246 K C 0.429 177.011 176.600 -0.030 0.000 1.023 246 K CA 0.671 56.935 56.287 -0.040 0.000 1.094 246 K CB -0.624 31.857 32.500 -0.031 0.000 0.841 246 K HN 1.535 nan 8.250 nan 0.000 0.523 247 V N -0.060 119.851 119.914 -0.005 0.000 3.973 247 V HA -0.100 4.019 4.120 -0.000 0.000 0.478 247 V C 0.196 176.292 176.094 0.003 0.000 0.682 247 V CA 1.002 63.313 62.300 0.019 0.000 1.931 247 V CB -2.427 29.411 31.823 0.026 0.000 2.329 247 V HN 0.901 nan 8.190 nan 0.000 0.500 248 K N 2.700 123.103 120.400 0.005 0.000 2.240 248 K HA 0.750 5.070 4.320 -0.000 0.000 0.271 248 K C 0.832 177.425 176.600 -0.011 0.000 1.018 248 K CA 0.639 56.923 56.287 -0.006 0.000 0.874 248 K CB 1.029 33.526 32.500 -0.004 0.000 1.098 248 K HN 2.493 nan 8.250 nan 0.000 0.458 249 N N 1.529 120.217 118.700 -0.020 0.000 2.648 249 N HA -0.117 4.623 4.740 -0.000 0.000 0.265 249 N C 0.039 175.521 175.510 -0.046 0.000 1.100 249 N CA 0.789 53.821 53.050 -0.029 0.000 0.715 249 N CB -1.976 36.499 38.487 -0.019 0.000 0.881 249 N HN 1.193 nan 8.380 nan 0.000 0.548 250 L N -0.271 120.910 121.223 -0.070 0.000 2.416 250 L HA 0.358 4.698 4.340 -0.000 0.000 0.272 250 L C 0.579 177.325 176.870 -0.206 0.000 1.161 250 L CA -0.124 54.649 54.840 -0.112 0.000 0.845 250 L CB 0.658 42.651 42.059 -0.109 0.000 1.119 250 L HN 0.684 nan 8.230 nan 0.000 0.464 251 E N 4.170 124.247 120.200 -0.204 0.000 2.195 251 E HA 0.297 4.646 4.350 -0.000 0.000 0.271 251 E C -1.171 175.254 176.600 -0.293 0.000 0.923 251 E CA -0.738 55.543 56.400 -0.199 0.000 0.790 251 E CB 1.812 31.473 29.700 -0.065 0.000 1.155 251 E HN 0.395 nan 8.360 nan 0.000 0.402 252 F N 1.151 121.037 119.950 -0.107 0.000 2.450 252 F HA 0.375 4.904 4.527 0.003 0.000 0.339 252 F C 1.456 177.097 175.800 -0.264 0.000 1.146 252 F CA 1.417 59.255 58.000 -0.271 0.000 1.267 252 F CB 0.904 39.664 39.000 -0.400 0.000 1.178 252 F HN 0.721 nan 8.300 nan 0.000 0.585 253 G N 1.206 109.789 108.800 -0.362 0.000 2.384 253 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.204 253 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.204 253 G C -1.662 172.892 174.900 -0.576 0.000 1.237 253 G CA -1.124 43.614 45.100 -0.604 0.000 1.060 253 G HN 0.643 nan 8.290 nan 0.000 0.514 254 L N 1.257 122.384 121.223 -0.160 0.000 2.453 254 L HA 0.480 4.820 4.340 -0.000 0.000 0.272 254 L C 0.655 177.470 176.870 -0.091 0.000 1.182 254 L CA 0.121 54.963 54.840 0.003 0.000 0.858 254 L CB 0.805 42.934 42.059 0.117 0.000 1.120 254 L HN 0.602 nan 8.230 nan 0.000 0.474 255 Q N 6.143 125.883 119.800 -0.100 0.000 2.215 255 Q HA 0.428 4.768 4.340 -0.000 0.000 0.256 255 Q C -1.979 173.961 176.000 -0.100 0.000 0.972 255 Q CA -1.787 53.945 55.803 -0.119 0.000 0.889 255 Q CB 0.858 29.506 28.738 -0.151 0.000 1.281 255 Q HN 0.469 nan 8.270 nan 0.000 0.456 256 P HA 0.079 nan 4.420 nan 0.000 0.254 256 P C -0.738 176.179 177.300 -0.638 0.000 1.631 256 P CA 0.435 63.318 63.100 -0.362 0.000 0.861 256 P CB 0.238 31.702 31.700 -0.394 0.000 1.663 257 H N -0.545 118.444 119.070 -0.135 0.000 2.996 257 H HA 0.415 4.970 4.556 -0.002 0.000 0.368 257 H C -0.145 175.191 175.328 0.013 0.000 1.185 257 H CA -0.560 55.349 56.048 -0.231 0.000 1.160 257 H CB 2.399 31.699 29.762 -0.770 0.000 1.820 257 H HN -0.020 nan 8.280 nan 0.000 0.547 258 K N 1.419 121.953 120.400 0.224 0.000 2.238 258 K HA 0.398 4.717 4.320 -0.000 0.000 0.239 258 K C -0.005 176.849 176.600 0.424 0.000 0.987 258 K CA -1.042 55.406 56.287 0.269 0.000 0.857 258 K CB 2.068 34.673 32.500 0.175 0.000 1.154 258 K HN 0.288 nan 8.250 nan 0.000 0.439 259 I N 3.276 124.077 120.570 0.384 0.000 2.598 259 I HA 0.057 4.227 4.170 -0.000 0.000 0.284 259 I C -2.086 174.213 176.117 0.304 0.000 1.140 259 I CA -2.305 59.237 61.300 0.403 0.000 1.420 259 I CB -0.245 37.934 38.000 0.298 0.000 1.387 259 I HN 0.251 nan 8.210 nan 0.000 0.553 260 P HA -0.036 nan 4.420 nan 0.000 0.263 260 P C -0.077 177.308 177.300 0.140 0.000 1.168 260 P CA 0.588 63.810 63.100 0.203 0.000 0.759 260 P CB 0.276 32.063 31.700 0.144 0.000 0.782 261 D N -0.746 119.724 120.400 0.116 0.000 3.041 261 D HA -0.134 4.505 4.640 -0.000 0.000 0.220 261 D C 0.283 176.638 176.300 0.091 0.000 1.157 261 D CA 1.960 56.013 54.000 0.088 0.000 0.876 261 D CB -1.851 38.992 40.800 0.070 0.000 1.107 261 D HN 0.589 nan 8.370 nan 0.000 0.422 262 T N -4.292 110.328 114.554 0.110 0.000 2.754 262 T HA 0.546 4.896 4.350 -0.000 0.000 0.296 262 T C 0.224 174.987 174.700 0.105 0.000 1.205 262 T CA -0.726 61.437 62.100 0.104 0.000 1.009 262 T CB 2.287 71.223 68.868 0.114 0.000 1.368 262 T HN -0.246 nan 8.240 nan 0.000 0.509 263 E N 0.640 120.895 120.200 0.092 0.000 2.501 263 E HA 0.198 4.548 4.350 -0.000 0.000 0.201 263 E C 0.016 176.669 176.600 0.090 0.000 1.016 263 E CA -0.032 56.418 56.400 0.083 0.000 0.920 263 E CB 0.378 30.117 29.700 0.065 0.000 1.023 263 E HN 0.695 nan 8.360 nan 0.000 0.474 264 T N 2.312 116.930 114.554 0.107 0.000 2.817 264 T HA 0.163 4.513 4.350 -0.000 0.000 0.295 264 T C 0.786 175.571 174.700 0.141 0.000 0.958 264 T CA 0.180 62.345 62.100 0.109 0.000 1.157 264 T CB 0.400 69.336 68.868 0.114 0.000 0.898 264 T HN 0.009 nan 8.240 nan 0.000 0.536 265 L N 2.426 123.719 121.223 0.117 0.000 2.439 265 L HA 0.405 4.745 4.340 -0.000 0.000 0.261 265 L C 0.106 177.093 176.870 0.195 0.000 1.153 265 L CA -0.878 54.046 54.840 0.139 0.000 0.808 265 L CB 0.688 42.807 42.059 0.100 0.000 1.126 265 L HN 0.633 nan 8.230 nan 0.000 0.460 266 C N 1.475 120.912 119.300 0.228 0.000 2.298 266 C HA 0.441 4.900 4.460 -0.000 0.000 0.323 266 C C -0.414 174.686 174.990 0.182 0.000 1.284 266 C CA -0.685 58.512 59.018 0.298 0.000 1.577 266 C CB 0.043 27.973 27.740 0.317 0.000 2.249 266 C HN 0.528 nan 8.230 nan 0.000 0.497 267 Y N 2.582 122.936 120.300 0.090 0.000 2.376 267 Y HA 0.690 5.242 4.550 0.002 0.000 0.340 267 Y C -0.634 175.269 175.900 0.005 0.000 0.965 267 Y CA -0.512 57.583 58.100 -0.009 0.000 1.078 267 Y CB 1.183 39.626 38.460 -0.029 0.000 1.193 267 Y HN 0.485 nan 8.280 nan 0.000 0.452 268 V N 7.734 127.374 119.914 -0.458 0.000 2.495 268 V HA 0.537 4.657 4.120 -0.000 0.000 0.298 268 V C -0.258 175.682 176.094 -0.256 0.000 1.031 268 V CA -0.687 61.453 62.300 -0.266 0.000 0.871 268 V CB 1.378 32.964 31.823 -0.396 0.000 0.988 268 V HN 0.856 nan 8.190 nan 0.000 0.432 269 M N 4.636 124.167 119.600 -0.115 0.000 2.619 269 M HA 0.772 5.252 4.480 -0.000 0.000 0.297 269 M C -2.998 173.080 176.300 -0.370 0.000 1.229 269 M CA -2.124 52.932 55.300 -0.406 0.000 0.860 269 M CB 2.627 35.043 32.600 -0.306 0.000 1.741 269 M HN 0.268 nan 8.290 nan 0.000 0.462 270 P HA -0.015 nan 4.420 nan 0.000 0.268 270 P C -0.262 176.925 177.300 -0.189 0.000 1.208 270 P CA 0.051 62.777 63.100 -0.624 0.000 0.777 270 P CB 0.648 31.513 31.700 -1.392 0.000 0.875 271 S N 1.005 116.711 115.700 0.010 0.000 2.546 271 S HA -0.000 4.470 4.470 -0.000 0.000 0.290 271 S C 1.569 176.204 174.600 0.059 0.000 1.290 271 S CA 0.161 58.400 58.200 0.065 0.000 1.069 271 S CB -0.357 62.913 63.200 0.117 0.000 0.846 271 S HN 0.495 nan 8.310 nan 0.000 0.495 272 S N 3.444 119.180 115.700 0.059 0.000 2.515 272 S HA 0.028 4.498 4.470 -0.000 0.000 0.231 272 S C 0.921 175.530 174.600 0.016 0.000 0.987 272 S CA 0.332 58.578 58.200 0.078 0.000 0.936 272 S CB -0.308 62.914 63.200 0.037 0.000 0.766 272 S HN 0.698 nan 8.310 nan 0.000 0.528 273 S N 0.922 116.641 115.700 0.031 0.000 2.562 273 S HA 0.509 4.979 4.470 -0.000 0.000 0.281 273 S C 1.343 175.866 174.600 -0.127 0.000 1.333 273 S CA -0.044 58.147 58.200 -0.015 0.000 1.052 273 S CB 0.747 63.982 63.200 0.058 0.000 0.884 273 S HN 0.570 nan 8.310 nan 0.000 0.506 274 A N 5.476 128.141 122.820 -0.257 0.000 2.070 274 A HA -0.051 4.269 4.320 -0.000 0.000 0.220 274 A C 2.146 179.716 177.584 -0.023 0.000 1.159 274 A CA 1.058 52.934 52.037 -0.268 0.000 0.656 274 A CB -0.378 18.498 19.000 -0.206 0.000 0.800 274 A HN 0.947 nan 8.150 nan 0.000 0.453 275 R N -1.138 119.366 120.500 0.007 0.000 2.237 275 R HA -0.065 4.275 4.340 -0.000 0.000 0.219 275 R C 0.874 177.227 176.300 0.089 0.000 1.080 275 R CA 0.494 56.626 56.100 0.053 0.000 0.995 275 R CB -0.915 29.418 30.300 0.055 0.000 0.875 275 R HN 0.514 nan 8.270 nan 0.000 0.462 276 C N 1.381 120.746 119.300 0.108 0.000 2.601 276 C HA 0.141 4.601 4.460 -0.000 0.000 0.405 276 C C 1.860 176.962 174.990 0.186 0.000 1.441 276 C CA -0.314 58.807 59.018 0.171 0.000 1.555 276 C CB -0.180 27.689 27.740 0.215 0.000 2.450 276 C HN 0.530 nan 8.230 nan 0.000 0.614 277 A N 3.998 126.919 122.820 0.167 0.000 2.030 277 A HA 0.007 4.326 4.320 -0.000 0.000 0.215 277 A C 1.988 179.651 177.584 0.131 0.000 1.164 277 A CA 0.876 52.994 52.037 0.136 0.000 0.697 277 A CB -0.251 18.810 19.000 0.102 0.000 0.827 277 A HN 0.910 nan 8.150 nan 0.000 0.457 278 Q N -1.121 118.770 119.800 0.151 0.000 2.167 278 Q HA 0.037 4.377 4.340 -0.000 0.000 0.202 278 Q C -0.619 175.242 176.000 -0.231 0.000 0.970 278 Q CA 0.951 56.736 55.803 -0.031 0.000 0.855 278 Q CB -0.108 28.622 28.738 -0.012 0.000 0.911 278 Q HN 0.644 nan 8.270 nan 0.000 0.438 279 F N 0.400 120.472 119.950 0.203 0.000 2.564 279 F HA 0.302 4.827 4.527 -0.002 0.000 0.368 279 F C -1.790 174.035 175.800 0.042 0.000 1.127 279 F CA -2.459 55.594 58.000 0.087 0.000 1.170 279 F CB 1.526 40.550 39.000 0.039 0.000 1.397 279 F HN -0.080 nan 8.300 nan 0.000 0.493 280 P HA -0.130 nan 4.420 nan 0.000 0.218 280 P C 0.039 177.419 177.300 0.133 0.000 1.148 280 P CA 1.233 64.414 63.100 0.136 0.000 0.822 280 P CB 0.500 32.259 31.700 0.098 0.000 0.784 281 R N -1.373 119.114 120.500 -0.022 0.000 2.778 281 R HA 0.596 4.936 4.340 -0.000 0.000 0.277 281 R C 1.436 177.496 176.300 -0.401 0.000 0.977 281 R CA -0.344 55.646 56.100 -0.183 0.000 0.950 281 R CB 0.883 31.088 30.300 -0.158 0.000 1.165 281 R HN -0.201 nan 8.270 nan 0.000 0.474 282 A N 1.605 123.927 122.820 -0.831 0.000 1.917 282 A HA -0.281 4.039 4.320 -0.000 0.000 0.219 282 A C 2.008 179.350 177.584 -0.404 0.000 1.182 282 A CA 1.973 53.588 52.037 -0.703 0.000 0.633 282 A CB -0.682 17.941 19.000 -0.628 0.000 0.819 282 A HN 0.901 nan 8.150 nan 0.000 0.448 283 Q N -0.713 118.882 119.800 -0.340 0.000 2.234 283 Q HA -0.209 4.131 4.340 -0.000 0.000 0.206 283 Q C 0.584 176.280 176.000 -0.507 0.000 0.980 283 Q CA 1.651 57.262 55.803 -0.320 0.000 0.869 283 Q CB -0.472 28.169 28.738 -0.161 0.000 0.912 283 Q HN 0.564 nan 8.270 nan 0.000 0.436 284 D N 0.797 120.950 120.400 -0.413 0.000 2.363 284 D HA -0.012 4.628 4.640 -0.000 0.000 0.220 284 D C 0.947 177.101 176.300 -0.243 0.000 0.994 284 D CA 0.755 54.474 54.000 -0.467 0.000 0.890 284 D CB 0.250 40.708 40.800 -0.571 0.000 0.906 284 D HN 0.465 nan 8.370 nan 0.000 0.530 285 K N -0.260 120.004 120.400 -0.227 0.000 2.399 285 K HA 0.105 4.425 4.320 -0.000 0.000 0.196 285 K C 1.969 178.568 176.600 -0.001 0.000 1.103 285 K CA -0.034 56.218 56.287 -0.058 0.000 0.986 285 K CB 0.920 33.405 32.500 -0.024 0.000 0.952 285 K HN -0.141 nan 8.250 nan 0.000 0.541 286 V N 1.431 121.208 119.914 -0.228 0.000 2.380 286 V HA -0.314 3.805 4.120 -0.000 0.000 0.251 286 V C 2.197 178.226 176.094 -0.109 0.000 1.063 286 V CA 2.253 64.424 62.300 -0.216 0.000 1.055 286 V CB -0.678 30.963 31.823 -0.303 0.000 0.657 286 V HN 0.385 nan 8.190 nan 0.000 0.455 287 H N -0.875 117.997 119.070 -0.331 0.000 2.426 287 H HA -0.216 4.339 4.556 -0.001 0.000 0.298 287 H C 2.026 177.201 175.328 -0.256 0.000 1.107 287 H CA 2.161 58.016 56.048 -0.322 0.000 1.298 287 H CB -0.280 29.222 29.762 -0.434 0.000 1.377 287 H HN 0.590 nan 8.280 nan 0.000 0.519 288 Y N -1.838 118.474 120.300 0.019 0.000 2.314 288 Y HA -0.171 4.380 4.550 0.001 0.000 0.293 288 Y C 1.836 177.747 175.900 0.019 0.000 1.129 288 Y CA 0.864 58.984 58.100 0.034 0.000 1.201 288 Y CB -0.265 38.169 38.460 -0.042 0.000 0.999 288 Y HN 0.247 nan 8.280 nan 0.000 0.541 289 Y N -0.527 119.768 120.300 -0.008 0.000 2.263 289 Y HA -0.174 4.375 4.550 -0.001 0.000 0.292 289 Y C 2.254 178.055 175.900 -0.165 0.000 1.130 289 Y CA 0.912 58.955 58.100 -0.095 0.000 1.179 289 Y CB -0.565 37.811 38.460 -0.141 0.000 0.998 289 Y HN 0.095 nan 8.280 nan 0.000 0.532 290 I N -0.307 120.233 120.570 -0.049 0.000 2.179 290 I HA -0.285 3.885 4.170 -0.000 0.000 0.242 290 I C 2.088 178.098 176.117 -0.178 0.000 1.088 290 I CA 1.216 62.431 61.300 -0.143 0.000 1.357 290 I CB -0.260 37.617 38.000 -0.205 0.000 1.051 290 I HN 0.068 nan 8.210 nan 0.000 0.409 291 K N 0.474 120.739 120.400 -0.226 0.000 2.211 291 K HA -0.129 4.191 4.320 -0.000 0.000 0.203 291 K C 1.991 178.482 176.600 -0.183 0.000 1.050 291 K CA 1.064 57.261 56.287 -0.151 0.000 0.945 291 K CB -0.650 31.817 32.500 -0.055 0.000 0.732 291 K HN 0.218 nan 8.250 nan 0.000 0.451 292 L N 1.748 122.787 121.223 -0.306 0.000 2.056 292 L HA -0.084 4.255 4.340 -0.000 0.000 0.207 292 L C 2.277 178.957 176.870 -0.316 0.000 1.078 292 L CA 1.818 56.313 54.840 -0.575 0.000 0.749 292 L CB -0.424 41.244 42.059 -0.652 0.000 0.901 292 L HN 0.050 nan 8.230 nan 0.000 0.433 293 K N -0.676 119.605 120.400 -0.199 0.000 2.057 293 K HA -0.205 4.115 4.320 -0.000 0.000 0.207 293 K C 1.740 178.274 176.600 -0.110 0.000 1.049 293 K CA 1.813 58.024 56.287 -0.128 0.000 0.931 293 K CB -0.175 32.272 32.500 -0.089 0.000 0.714 293 K HN 0.368 nan 8.250 nan 0.000 0.440 294 D N 0.981 121.314 120.400 -0.112 0.000 2.092 294 D HA -0.197 4.443 4.640 -0.000 0.000 0.193 294 D C 1.906 178.160 176.300 -0.078 0.000 0.994 294 D CA 1.006 54.958 54.000 -0.080 0.000 0.828 294 D CB -0.347 40.411 40.800 -0.070 0.000 0.963 294 D HN 0.165 nan 8.370 nan 0.000 0.450 295 L N 1.154 122.311 121.223 -0.110 0.000 2.012 295 L HA -0.160 4.180 4.340 -0.000 0.000 0.210 295 L C 2.232 179.047 176.870 -0.091 0.000 1.073 295 L CA 1.718 56.499 54.840 -0.099 0.000 0.748 295 L CB -0.480 41.485 42.059 -0.156 0.000 0.891 295 L HN -0.121 nan 8.230 nan 0.000 0.431 296 R N -0.010 120.417 120.500 -0.121 0.000 2.096 296 R HA -0.197 4.143 4.340 -0.000 0.000 0.240 296 R C 1.942 178.211 176.300 -0.052 0.000 1.139 296 R CA 2.208 58.254 56.100 -0.089 0.000 0.952 296 R CB -0.951 29.291 30.300 -0.098 0.000 0.854 296 R HN 0.482 nan 8.270 nan 0.000 0.436 297 D N 0.624 120.995 120.400 -0.048 0.000 2.104 297 D HA -0.173 4.466 4.640 -0.000 0.000 0.194 297 D C 2.110 178.397 176.300 -0.022 0.000 0.994 297 D CA 1.287 55.269 54.000 -0.029 0.000 0.830 297 D CB -0.294 40.490 40.800 -0.027 0.000 0.959 297 D HN 0.387 nan 8.370 nan 0.000 0.452 298 Q N -0.448 119.337 119.800 -0.025 0.000 2.135 298 Q HA -0.128 4.212 4.340 -0.000 0.000 0.204 298 Q C 2.082 178.075 176.000 -0.011 0.000 0.981 298 Q CA 0.630 56.424 55.803 -0.015 0.000 0.856 298 Q CB -0.019 28.711 28.738 -0.014 0.000 0.902 298 Q HN 0.171 nan 8.270 nan 0.000 0.425 299 L N 0.758 121.971 121.223 -0.016 0.000 2.093 299 L HA -0.167 4.172 4.340 -0.000 0.000 0.208 299 L C 1.678 178.545 176.870 -0.004 0.000 1.085 299 L CA 1.818 56.653 54.840 -0.009 0.000 0.755 299 L CB -0.263 41.788 42.059 -0.014 0.000 0.904 299 L HN 0.074 nan 8.230 nan 0.000 0.435 300 K N -1.030 119.366 120.400 -0.007 0.000 2.426 300 K HA 0.263 4.582 4.320 -0.000 0.000 0.193 300 K C 1.035 177.635 176.600 0.000 0.000 1.028 300 K CA 0.612 56.898 56.287 -0.001 0.000 1.047 300 K CB 0.123 32.622 32.500 -0.002 0.000 0.821 300 K HN 0.348 nan 8.250 nan 0.000 0.513 301 G N 2.237 111.036 108.800 -0.002 0.000 2.149 301 G HA2 -0.247 3.712 3.960 -0.000 0.000 0.235 301 G HA3 -0.247 3.712 3.960 -0.000 0.000 0.235 301 G C -0.013 174.886 174.900 -0.001 0.000 1.018 301 G CA -0.301 44.798 45.100 -0.000 0.000 0.728 301 G HN 0.239 nan 8.290 nan 0.000 0.508 302 I N 0.847 121.415 120.570 -0.003 0.000 2.352 302 I HA 0.210 4.380 4.170 -0.000 0.000 0.290 302 I C 0.532 176.647 176.117 -0.004 0.000 1.036 302 I CA -0.130 61.168 61.300 -0.003 0.000 1.336 302 I CB 0.895 38.893 38.000 -0.003 0.000 1.407 302 I HN 0.128 nan 8.210 nan 0.000 0.497 303 E N 6.528 126.727 120.200 -0.002 0.000 1.936 303 E HA 0.208 4.558 4.350 -0.000 0.000 0.267 303 E C -0.171 176.428 176.600 -0.003 0.000 1.076 303 E CA -0.590 55.808 56.400 -0.003 0.000 0.870 303 E CB 0.855 30.554 29.700 -0.001 0.000 1.093 303 E HN 0.341 nan 8.360 nan 0.000 0.411 304 R N 2.014 122.510 120.500 -0.006 0.000 2.649 304 R HA 0.093 4.433 4.340 -0.000 0.000 0.270 304 R C -0.058 176.239 176.300 -0.005 0.000 1.105 304 R CA -0.161 55.935 56.100 -0.006 0.000 1.193 304 R CB 0.472 30.766 30.300 -0.011 0.000 1.120 304 R HN 0.394 nan 8.270 nan 0.000 0.561 305 N N 1.853 120.549 118.700 -0.006 0.000 2.458 305 N HA 0.042 4.782 4.740 -0.000 0.000 0.270 305 N C -0.176 175.331 175.510 -0.005 0.000 1.102 305 N CA -0.458 52.590 53.050 -0.004 0.000 0.967 305 N CB 0.518 39.003 38.487 -0.004 0.000 1.078 305 N HN 0.377 nan 8.380 nan 0.000 0.471 306 M N 2.372 121.971 119.600 -0.003 0.000 2.626 306 M HA 0.072 4.552 4.480 -0.000 0.000 0.262 306 M C 0.080 176.379 176.300 -0.001 0.000 1.256 306 M CA -0.062 55.236 55.300 -0.002 0.000 0.981 306 M CB -0.605 31.995 32.600 0.000 0.000 1.492 306 M HN 0.576 nan 8.290 nan 0.000 0.474 307 D N 0.949 121.348 120.400 -0.002 0.000 2.084 307 D HA -0.013 4.627 4.640 -0.000 0.000 0.196 307 D C 0.518 176.818 176.300 -0.001 0.000 0.985 307 D CA 1.125 55.124 54.000 -0.001 0.000 0.826 307 D CB 0.556 41.354 40.800 -0.002 0.000 0.978 307 D HN 0.146 nan 8.370 nan 0.000 0.456 308 V N 1.532 121.445 119.914 -0.002 0.000 2.376 308 V HA 0.290 4.409 4.120 -0.000 0.000 0.287 308 V C -0.611 175.483 176.094 0.000 0.000 1.015 308 V CA -0.611 61.689 62.300 -0.001 0.000 0.834 308 V CB 1.537 33.358 31.823 -0.004 0.000 1.001 308 V HN -0.044 nan 8.190 nan 0.000 0.428 309 Q N 2.830 122.635 119.800 0.008 0.000 2.316 309 Q HA 0.467 4.807 4.340 -0.000 0.000 0.264 309 Q C -0.439 175.580 176.000 0.032 0.000 0.987 309 Q CA -0.476 55.335 55.803 0.014 0.000 0.852 309 Q CB 2.803 31.550 28.738 0.015 0.000 1.287 309 Q HN 0.744 nan 8.270 nan 0.000 0.448 310 E N 2.743 122.970 120.200 0.045 0.000 2.052 310 E HA 0.098 4.448 4.350 -0.000 0.000 0.283 310 E C 0.042 176.738 176.600 0.161 0.000 1.071 310 E CA -0.175 56.283 56.400 0.098 0.000 0.851 310 E CB 0.713 30.486 29.700 0.122 0.000 1.066 310 E HN 0.518 nan 8.360 nan 0.000 0.396 311 V N 4.115 124.101 119.914 0.120 0.000 2.488 311 V HA -0.066 4.053 4.120 -0.000 0.000 0.246 311 V C 0.886 177.045 176.094 0.110 0.000 1.046 311 V CA 1.159 63.527 62.300 0.114 0.000 1.053 311 V CB -0.248 31.607 31.823 0.053 0.000 0.679 311 V HN 0.737 nan 8.190 nan 0.000 0.458 312 Q N -1.468 118.339 119.800 0.011 0.000 2.522 312 Q HA 0.375 4.715 4.340 -0.000 0.000 0.285 312 Q C -2.240 173.651 176.000 -0.182 0.000 0.982 312 Q CA -0.701 54.987 55.803 -0.191 0.000 0.805 312 Q CB 2.431 31.115 28.738 -0.091 0.000 1.457 312 Q HN 0.258 nan 8.270 nan 0.000 0.394 313 Y N 0.986 121.021 120.300 -0.441 0.000 2.373 313 Y HA 0.615 5.164 4.550 -0.002 0.000 0.336 313 Y C -1.589 174.270 175.900 -0.068 0.000 0.979 313 Y CA -0.129 57.846 58.100 -0.209 0.000 1.080 313 Y CB 2.434 40.769 38.460 -0.208 0.000 1.190 313 Y HN 0.578 nan 8.280 nan 0.000 0.446 314 T N 7.615 121.912 114.554 -0.428 0.000 2.861 314 T HA 0.635 4.985 4.350 -0.000 0.000 0.287 314 T C -1.423 173.087 174.700 -0.316 0.000 1.003 314 T CA -0.495 61.457 62.100 -0.246 0.000 0.977 314 T CB 0.927 69.685 68.868 -0.184 0.000 0.996 314 T HN 0.521 nan 8.240 nan 0.000 0.448 315 F N -0.196 119.603 119.950 -0.252 0.000 2.626 315 F HA 0.688 5.214 4.527 -0.001 0.000 0.311 315 F C -1.132 174.620 175.800 -0.080 0.000 1.088 315 F CA -1.206 56.686 58.000 -0.180 0.000 0.949 315 F CB 1.408 40.382 39.000 -0.042 0.000 1.322 315 F HN 0.385 nan 8.300 nan 0.000 0.461 316 D N 3.376 123.810 120.400 0.056 0.000 2.317 316 D HA 0.172 4.811 4.640 -0.000 0.000 0.234 316 D C 0.790 177.159 176.300 0.114 0.000 1.112 316 D CA -0.214 53.768 54.000 -0.029 0.000 0.840 316 D CB 1.680 42.480 40.800 0.000 0.000 1.078 316 D HN 0.864 nan 8.370 nan 0.000 0.486 317 L N 3.933 125.149 121.223 -0.012 0.000 1.990 317 L HA -0.363 3.977 4.340 -0.000 0.000 0.213 317 L C 2.842 179.787 176.870 0.125 0.000 1.072 317 L CA 2.517 57.434 54.840 0.129 0.000 0.755 317 L CB -0.517 41.541 42.059 -0.000 0.000 0.889 317 L HN 0.630 nan 8.230 nan 0.000 0.432 318 Q N -0.184 119.651 119.800 0.057 0.000 2.045 318 Q HA -0.269 4.071 4.340 -0.000 0.000 0.206 318 Q C 2.024 178.062 176.000 0.063 0.000 0.991 318 Q CA 2.354 58.186 55.803 0.049 0.000 0.851 318 Q CB -1.236 27.517 28.738 0.024 0.000 0.911 318 Q HN 0.666 nan 8.270 nan 0.000 0.418 319 L N -0.152 121.111 121.223 0.067 0.000 2.141 319 L HA -0.061 4.278 4.340 -0.000 0.000 0.209 319 L C 3.022 179.944 176.870 0.085 0.000 1.094 319 L CA 0.893 55.772 54.840 0.065 0.000 0.763 319 L CB -0.470 41.623 42.059 0.056 0.000 0.908 319 L HN 0.552 nan 8.230 nan 0.000 0.437 320 A N 0.484 123.386 122.820 0.136 0.000 1.898 320 A HA -0.226 4.094 4.320 -0.000 0.000 0.216 320 A C 2.294 179.931 177.584 0.088 0.000 1.181 320 A CA 1.585 53.698 52.037 0.127 0.000 0.620 320 A CB -0.475 18.657 19.000 0.219 0.000 0.819 320 A HN 0.604 nan 8.150 nan 0.000 0.442 321 Q N -0.426 119.434 119.800 0.099 0.000 2.172 321 Q HA -0.145 4.195 4.340 -0.000 0.000 0.200 321 Q C 1.595 177.633 176.000 0.062 0.000 0.964 321 Q CA 1.407 57.258 55.803 0.080 0.000 0.855 321 Q CB -0.424 28.362 28.738 0.080 0.000 0.918 321 Q HN 0.762 nan 8.270 nan 0.000 0.444 322 E N 1.591 121.825 120.200 0.056 0.000 2.028 322 E HA -0.207 4.142 4.350 -0.000 0.000 0.191 322 E C 1.630 178.255 176.600 0.041 0.000 0.988 322 E CA 1.349 57.776 56.400 0.044 0.000 0.799 322 E CB -0.090 29.633 29.700 0.038 0.000 0.755 322 E HN 0.380 nan 8.360 nan 0.000 0.447 323 D N 0.474 120.899 120.400 0.042 0.000 2.149 323 D HA -0.152 4.487 4.640 -0.000 0.000 0.198 323 D C 1.853 178.175 176.300 0.035 0.000 0.990 323 D CA 1.409 55.430 54.000 0.035 0.000 0.839 323 D CB -0.019 40.802 40.800 0.034 0.000 0.948 323 D HN 0.168 nan 8.370 nan 0.000 0.460 324 A N 0.132 122.978 122.820 0.043 0.000 1.902 324 A HA -0.089 4.231 4.320 -0.000 0.000 0.217 324 A C 2.349 179.966 177.584 0.055 0.000 1.181 324 A CA 2.765 54.834 52.037 0.053 0.000 0.623 324 A CB -1.135 17.907 19.000 0.071 0.000 0.818 324 A HN 0.353 nan 8.150 nan 0.000 0.443 325 K N 0.509 120.939 120.400 0.050 0.000 2.002 325 K HA -0.155 4.165 4.320 -0.000 0.000 0.209 325 K C 2.022 178.645 176.600 0.038 0.000 1.048 325 K CA 1.903 58.217 56.287 0.045 0.000 0.930 325 K CB -0.828 31.697 32.500 0.040 0.000 0.714 325 K HN 0.679 nan 8.250 nan 0.000 0.438 326 K N -0.022 120.398 120.400 0.034 0.000 2.044 326 K HA -0.101 4.219 4.320 -0.000 0.000 0.210 326 K C 2.541 179.159 176.600 0.029 0.000 1.049 326 K CA 2.007 58.311 56.287 0.028 0.000 0.927 326 K CB -0.403 32.112 32.500 0.025 0.000 0.713 326 K HN 0.369 nan 8.250 nan 0.000 0.443 327 M N 0.650 120.269 119.600 0.031 0.000 2.149 327 M HA -0.195 4.285 4.480 -0.000 0.000 0.261 327 M C 2.468 178.792 176.300 0.039 0.000 1.064 327 M CA 1.608 56.927 55.300 0.032 0.000 1.102 327 M CB -0.503 32.116 32.600 0.032 0.000 1.369 327 M HN 0.288 nan 8.290 nan 0.000 0.408 328 A N 0.515 123.362 122.820 0.045 0.000 1.845 328 A HA -0.146 4.174 4.320 -0.000 0.000 0.215 328 A C 2.244 179.850 177.584 0.037 0.000 1.195 328 A CA 2.132 54.198 52.037 0.047 0.000 0.616 328 A CB -1.387 17.643 19.000 0.050 0.000 0.832 328 A HN 0.429 nan 8.150 nan 0.000 0.443 329 V N -2.174 117.759 119.914 0.032 0.000 2.453 329 V HA 0.030 4.149 4.120 -0.000 0.000 0.252 329 V C 1.575 177.683 176.094 0.024 0.000 1.068 329 V CA 2.239 64.555 62.300 0.026 0.000 1.070 329 V CB -2.194 29.643 31.823 0.023 0.000 0.664 329 V HN 0.772 nan 8.190 nan 0.000 0.461 330 K N 0.000 120.415 120.400 0.025 0.000 2.780 330 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 330 K CA 0.000 56.300 56.287 0.022 0.000 0.838 330 K CB 0.000 32.513 32.500 0.021 0.000 1.064 330 K HN 0.000 nan 8.250 nan 0.000 0.543