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 1mmq_1_A DATA FIRST_RESID 100 DATA SEQUENCE YSLFPNSPKW TSKVVTYRIV SYTRDLPHIT VDRLVSKALN MWGKEIPLHF DATA SEQUENCE RKVVWGTADI MIGFARGAHG DSYPFDGPGN TLAHAFAPGT GLGGDAHFDE DATA SEQUENCE DERWTDGSLG INFLYAATHE LGHSLGMGHS SDPNAVMYPT YGNGDPQNFK DATA SEQUENCE LSQDDIKGIQ KLYGK 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 100 Y HA 0.000 nan 4.550 nan 0.000 0.201 100 Y C 0.000 175.900 175.900 0.000 0.000 1.272 100 Y CA 0.000 58.122 58.100 0.037 0.000 1.940 100 Y CB 0.000 38.486 38.460 0.044 0.000 1.050 101 S N 1.170 116.979 115.700 0.182 0.000 2.556 101 S HA 0.875 5.345 4.470 -0.000 0.000 0.271 101 S C -1.797 172.827 174.600 0.039 0.000 1.135 101 S CA -0.922 57.292 58.200 0.023 0.000 0.858 101 S CB 1.918 65.075 63.200 -0.070 0.000 1.114 101 S HN 0.921 nan 8.310 nan 0.000 0.468 102 L N 0.544 121.757 121.223 -0.017 0.000 2.271 102 L HA 0.684 5.024 4.340 -0.000 0.000 0.265 102 L C -0.562 176.192 176.870 -0.193 0.000 1.013 102 L CA -1.175 53.613 54.840 -0.087 0.000 0.820 102 L CB 0.728 42.804 42.059 0.027 0.000 1.352 102 L HN 0.642 nan 8.230 nan 0.000 0.443 103 F N 0.224 120.142 119.950 -0.054 0.000 2.406 103 F HA 0.264 4.791 4.527 -0.000 0.000 0.327 103 F C -1.722 174.039 175.800 -0.065 0.000 1.153 103 F CA -1.462 56.493 58.000 -0.074 0.000 1.218 103 F CB -0.253 38.684 39.000 -0.105 0.000 1.215 103 F HN 0.137 nan 8.300 nan 0.000 0.570 104 P HA 0.104 nan 4.420 nan 0.000 0.264 104 P C 0.293 177.617 177.300 0.041 0.000 1.183 104 P CA 1.472 64.608 63.100 0.059 0.000 0.763 104 P CB -0.087 31.639 31.700 0.043 0.000 0.807 105 N N 1.220 119.925 118.700 0.008 0.000 2.828 105 N HA -0.265 4.474 4.740 -0.000 0.000 0.248 105 N C 0.552 176.045 175.510 -0.029 0.000 1.044 105 N CA 1.044 54.084 53.050 -0.017 0.000 0.851 105 N CB -2.638 35.830 38.487 -0.032 0.000 1.136 105 N HN 0.507 nan 8.380 nan 0.000 0.572 106 S N -0.867 114.830 115.700 -0.005 0.000 3.477 106 S HA -0.118 4.352 4.470 -0.000 0.000 0.371 106 S C -1.646 172.901 174.600 -0.087 0.000 0.965 106 S CA 0.673 58.856 58.200 -0.028 0.000 1.239 106 S CB -1.293 61.877 63.200 -0.050 0.000 0.918 106 S HN 1.156 nan 8.310 nan 0.000 0.498 107 P HA 0.283 nan 4.420 nan 0.000 0.267 107 P C -0.063 177.079 177.300 -0.263 0.000 1.200 107 P CA 0.186 63.166 63.100 -0.201 0.000 0.772 107 P CB 0.608 32.154 31.700 -0.256 0.000 0.855 108 K N 0.805 120.999 120.400 -0.344 0.000 2.607 108 K HA 0.394 4.714 4.320 -0.000 0.000 0.287 108 K C -1.434 174.974 176.600 -0.321 0.000 0.996 108 K CA -1.063 55.003 56.287 -0.368 0.000 0.876 108 K CB 0.603 32.802 32.500 -0.502 0.000 1.496 108 K HN 0.214 nan 8.250 nan 0.000 0.415 109 W N 1.468 122.894 121.300 0.210 0.000 2.218 109 W HA 0.173 4.833 4.660 -0.000 0.000 0.326 109 W C 1.273 177.883 176.519 0.152 0.000 1.276 109 W CA 0.078 57.525 57.345 0.170 0.000 1.210 109 W CB 1.468 31.040 29.460 0.187 0.000 1.143 109 W HN 0.822 nan 8.180 nan 0.000 0.563 110 T N -2.251 112.486 114.554 0.305 0.000 3.015 110 T HA 0.039 4.389 4.350 -0.000 0.000 0.250 110 T C 0.844 175.642 174.700 0.163 0.000 1.057 110 T CA -0.007 62.199 62.100 0.177 0.000 1.066 110 T CB -0.339 68.585 68.868 0.094 0.000 0.959 110 T HN 0.308 nan 8.240 nan 0.000 0.488 111 S N 1.266 117.076 115.700 0.183 0.000 2.576 111 S HA 0.500 4.970 4.470 -0.000 0.000 0.272 111 S C 1.538 176.170 174.600 0.053 0.000 1.352 111 S CA -0.149 58.109 58.200 0.097 0.000 1.021 111 S CB 0.861 64.105 63.200 0.073 0.000 0.887 111 S HN 0.578 nan 8.310 nan 0.000 0.542 112 K N 0.455 120.861 120.400 0.010 0.000 2.167 112 K HA 0.308 4.628 4.320 -0.000 0.000 0.203 112 K C 0.741 177.286 176.600 -0.093 0.000 1.052 112 K CA 1.207 57.475 56.287 -0.032 0.000 0.956 112 K CB -0.448 32.050 32.500 -0.004 0.000 0.735 112 K HN 0.710 nan 8.250 nan 0.000 0.451 113 V N 0.707 120.576 119.914 -0.075 0.000 2.735 113 V HA 0.624 4.744 4.120 -0.000 0.000 0.310 113 V C -1.442 174.569 176.094 -0.139 0.000 1.061 113 V CA -0.859 61.372 62.300 -0.115 0.000 0.913 113 V CB 2.107 33.905 31.823 -0.041 0.000 1.005 113 V HN 0.146 nan 8.190 nan 0.000 0.428 114 V N 5.580 125.378 119.914 -0.192 0.000 2.495 114 V HA 0.569 4.689 4.120 -0.000 0.000 0.298 114 V C 0.345 176.425 176.094 -0.024 0.000 1.031 114 V CA -0.208 61.961 62.300 -0.220 0.000 0.871 114 V CB 2.113 33.739 31.823 -0.328 0.000 0.988 114 V HN 1.058 nan 8.190 nan 0.000 0.432 115 T N 2.031 116.524 114.554 -0.103 0.000 2.918 115 T HA 0.781 5.131 4.350 -0.000 0.000 0.283 115 T C -0.726 173.996 174.700 0.037 0.000 1.001 115 T CA -0.484 61.597 62.100 -0.031 0.000 1.041 115 T CB 1.525 70.320 68.868 -0.121 0.000 1.028 115 T HN 0.799 nan 8.240 nan 0.000 0.511 116 Y N -1.084 119.177 120.300 -0.065 0.000 2.588 116 Y HA 0.812 5.362 4.550 -0.000 0.000 0.343 116 Y C -0.777 175.097 175.900 -0.043 0.000 1.065 116 Y CA -1.592 56.468 58.100 -0.067 0.000 1.038 116 Y CB 1.733 40.150 38.460 -0.072 0.000 1.297 116 Y HN 0.991 nan 8.280 nan 0.000 0.467 117 R N 3.035 123.573 120.500 0.065 0.000 2.548 117 R HA 0.629 4.969 4.340 -0.000 0.000 0.280 117 R C -2.174 174.175 176.300 0.081 0.000 1.061 117 R CA -0.699 55.391 56.100 -0.017 0.000 0.915 117 R CB 1.560 31.827 30.300 -0.055 0.000 1.210 117 R HN 0.929 nan 8.270 nan 0.000 0.442 118 I N 5.705 126.310 120.570 0.058 0.000 2.291 118 I HA 0.119 4.289 4.170 -0.000 0.000 0.292 118 I C 1.014 177.085 176.117 -0.076 0.000 1.064 118 I CA -0.417 60.852 61.300 -0.051 0.000 1.269 118 I CB 1.661 39.544 38.000 -0.196 0.000 1.418 118 I HN 0.537 nan 8.210 nan 0.000 0.485 119 V N 3.965 123.862 119.914 -0.028 0.000 2.488 119 V HA -0.074 4.046 4.120 -0.000 0.000 0.246 119 V C 0.967 177.073 176.094 0.020 0.000 1.046 119 V CA 1.150 63.466 62.300 0.026 0.000 1.053 119 V CB -0.488 31.368 31.823 0.056 0.000 0.679 119 V HN 0.851 nan 8.190 nan 0.000 0.458 120 S N -2.181 113.490 115.700 -0.049 0.000 2.627 120 S HA 0.771 5.241 4.470 -0.000 0.000 0.283 120 S C -1.385 173.112 174.600 -0.172 0.000 1.127 120 S CA -0.712 57.497 58.200 0.015 0.000 0.863 120 S CB 1.987 65.253 63.200 0.110 0.000 1.121 120 S HN 0.110 nan 8.310 nan 0.000 0.479 121 Y N 0.038 120.260 120.300 -0.129 0.000 2.630 121 Y HA 0.728 5.278 4.550 -0.000 0.000 0.337 121 Y C 0.862 176.338 175.900 -0.708 0.000 1.051 121 Y CA -0.719 57.103 58.100 -0.464 0.000 1.121 121 Y CB 1.834 39.772 38.460 -0.870 0.000 1.299 121 Y HN 0.816 nan 8.280 nan 0.000 0.498 122 T N -0.382 113.543 114.554 -1.049 0.000 2.928 122 T HA 0.492 4.842 4.350 -0.000 0.000 0.284 122 T C 0.994 175.502 174.700 -0.319 0.000 1.008 122 T CA -0.055 61.511 62.100 -0.889 0.000 1.057 122 T CB 1.129 69.209 68.868 -1.313 0.000 1.018 122 T HN 0.853 nan 8.240 nan 0.000 0.493 123 R N 1.972 122.382 120.500 -0.150 0.000 2.236 123 R HA 0.051 4.391 4.340 -0.000 0.000 0.208 123 R C 1.515 177.786 176.300 -0.048 0.000 1.036 123 R CA 1.615 57.685 56.100 -0.050 0.000 1.001 123 R CB -1.151 29.139 30.300 -0.016 0.000 0.896 123 R HN 0.827 nan 8.270 nan 0.000 0.464 124 D N -0.180 120.184 120.400 -0.060 0.000 2.312 124 D HA 0.083 4.723 4.640 -0.000 0.000 0.211 124 D C 0.290 176.577 176.300 -0.021 0.000 0.964 124 D CA 0.750 54.744 54.000 -0.011 0.000 0.877 124 D CB 0.197 41.036 40.800 0.066 0.000 0.924 124 D HN 0.405 nan 8.370 nan 0.000 0.515 125 L N -0.094 121.086 121.223 -0.072 0.000 2.393 125 L HA 0.380 4.720 4.340 -0.000 0.000 0.260 125 L C -2.452 174.405 176.870 -0.021 0.000 1.002 125 L CA -2.218 52.591 54.840 -0.052 0.000 0.818 125 L CB 2.543 44.537 42.059 -0.108 0.000 1.369 125 L HN -0.363 nan 8.230 nan 0.000 0.412 126 P HA 0.059 nan 4.420 nan 0.000 0.267 126 P C 0.226 177.568 177.300 0.070 0.000 1.200 126 P CA -0.006 63.092 63.100 -0.003 0.000 0.772 126 P CB 0.430 32.118 31.700 -0.020 0.000 0.855 127 H N 1.157 120.104 119.070 -0.204 0.000 2.319 127 H HA -0.166 4.390 4.556 -0.000 0.000 0.299 127 H C 1.724 176.997 175.328 -0.093 0.000 1.092 127 H CA 0.755 56.606 56.048 -0.329 0.000 1.302 127 H CB -0.097 29.239 29.762 -0.709 0.000 1.373 127 H HN 0.331 nan 8.280 nan 0.000 0.497 128 I N 1.123 121.732 120.570 0.065 0.000 2.335 128 I HA -0.224 3.946 4.170 -0.000 0.000 0.251 128 I C 1.986 178.157 176.117 0.089 0.000 1.129 128 I CA 1.484 62.828 61.300 0.072 0.000 1.402 128 I CB -0.471 37.549 38.000 0.034 0.000 1.069 128 I HN 0.109 nan 8.210 nan 0.000 0.424 129 T N -0.206 114.391 114.554 0.071 0.000 2.737 129 T HA -0.121 4.229 4.350 -0.000 0.000 0.265 129 T C 2.056 176.816 174.700 0.100 0.000 1.038 129 T CA 1.762 63.909 62.100 0.077 0.000 1.144 129 T CB -0.454 68.445 68.868 0.052 0.000 0.866 129 T HN 0.206 nan 8.240 nan 0.000 0.434 130 V N 2.165 122.113 119.914 0.057 0.000 2.287 130 V HA -0.207 3.913 4.120 -0.000 0.000 0.248 130 V C 2.388 178.594 176.094 0.187 0.000 1.053 130 V CA 1.856 64.163 62.300 0.011 0.000 1.027 130 V CB -0.625 31.146 31.823 -0.085 0.000 0.646 130 V HN 0.426 nan 8.190 nan 0.000 0.447 131 D N -0.185 120.353 120.400 0.230 0.000 2.104 131 D HA -0.167 4.472 4.640 -0.000 0.000 0.194 131 D C 2.408 178.819 176.300 0.184 0.000 0.994 131 D CA 1.404 55.543 54.000 0.232 0.000 0.830 131 D CB -0.303 40.630 40.800 0.221 0.000 0.959 131 D HN 0.400 nan 8.370 nan 0.000 0.452 132 R N -0.212 120.379 120.500 0.151 0.000 2.073 132 R HA -0.097 4.242 4.340 -0.000 0.000 0.234 132 R C 2.247 178.619 176.300 0.120 0.000 1.134 132 R CA 0.595 56.767 56.100 0.121 0.000 0.952 132 R CB -0.361 29.998 30.300 0.099 0.000 0.850 132 R HN 0.133 nan 8.270 nan 0.000 0.433 133 L N 0.224 121.548 121.223 0.168 0.000 2.046 133 L HA -0.140 4.200 4.340 -0.000 0.000 0.208 133 L C 2.302 179.231 176.870 0.098 0.000 1.077 133 L CA 1.381 56.329 54.840 0.180 0.000 0.747 133 L CB -0.612 41.670 42.059 0.372 0.000 0.896 133 L HN -0.023 nan 8.230 nan 0.000 0.432 134 V N -1.106 118.888 119.914 0.134 0.000 2.295 134 V HA -0.281 3.839 4.120 -0.000 0.000 0.246 134 V C 2.462 178.478 176.094 -0.130 0.000 1.049 134 V CA 1.838 64.121 62.300 -0.027 0.000 1.024 134 V CB -0.618 31.213 31.823 0.015 0.000 0.648 134 V HN 0.461 nan 8.190 nan 0.000 0.447 135 S N -0.523 115.156 115.700 -0.035 0.000 2.370 135 S HA -0.242 4.228 4.470 -0.000 0.000 0.226 135 S C 1.966 176.541 174.600 -0.042 0.000 1.033 135 S CA 1.519 59.697 58.200 -0.035 0.000 1.011 135 S CB -0.308 62.940 63.200 0.080 0.000 0.852 135 S HN 0.557 nan 8.310 nan 0.000 0.457 136 K N 1.349 121.741 120.400 -0.013 0.000 2.026 136 K HA -0.051 4.269 4.320 -0.000 0.000 0.208 136 K C 2.550 179.115 176.600 -0.058 0.000 1.048 136 K CA 1.243 57.516 56.287 -0.023 0.000 0.929 136 K CB -0.458 32.039 32.500 -0.005 0.000 0.713 136 K HN 0.352 nan 8.250 nan 0.000 0.439 137 A N 1.646 124.427 122.820 -0.065 0.000 1.865 137 A HA -0.180 4.140 4.320 -0.000 0.000 0.217 137 A C 2.194 179.759 177.584 -0.033 0.000 1.191 137 A CA 1.425 53.430 52.037 -0.054 0.000 0.623 137 A CB -0.778 18.176 19.000 -0.076 0.000 0.826 137 A HN 0.188 nan 8.150 nan 0.000 0.444 138 L N -0.303 120.820 121.223 -0.165 0.000 2.046 138 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 138 L C 2.198 179.030 176.870 -0.063 0.000 1.077 138 L CA 1.331 55.983 54.840 -0.315 0.000 0.747 138 L CB -0.549 41.035 42.059 -0.791 0.000 0.896 138 L HN 0.435 nan 8.230 nan 0.000 0.432 139 N N -0.517 118.178 118.700 -0.007 0.000 2.459 139 N HA -0.140 4.600 4.740 -0.000 0.000 0.181 139 N C 1.828 177.360 175.510 0.036 0.000 1.046 139 N CA 0.912 54.016 53.050 0.090 0.000 0.904 139 N CB -0.005 38.527 38.487 0.074 0.000 0.964 139 N HN 0.371 nan 8.380 nan 0.000 0.444 140 M N -0.681 118.883 119.600 -0.061 0.000 2.080 140 M HA -0.172 4.308 4.480 -0.000 0.000 0.260 140 M C 1.514 177.701 176.300 -0.189 0.000 1.068 140 M CA 1.843 57.024 55.300 -0.199 0.000 1.109 140 M CB -0.127 32.262 32.600 -0.352 0.000 1.342 140 M HN 0.138 nan 8.290 nan 0.000 0.405 141 W N -0.693 120.592 121.300 -0.025 0.000 2.409 141 W HA 0.033 4.693 4.660 -0.000 0.000 0.299 141 W C 2.404 178.947 176.519 0.040 0.000 1.203 141 W CA 0.986 58.329 57.345 -0.002 0.000 1.298 141 W CB -1.123 28.330 29.460 -0.012 0.000 1.127 141 W HN 0.299 nan 8.180 nan 0.000 0.528 142 G N 1.031 110.047 108.800 0.360 0.000 2.469 142 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.219 142 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.219 142 G C 1.656 176.638 174.900 0.137 0.000 1.150 142 G CA 2.441 47.723 45.100 0.303 0.000 0.763 142 G HN 0.317 nan 8.290 nan 0.000 0.561 143 K N 0.713 121.176 120.400 0.105 0.000 2.113 143 K HA -0.099 4.221 4.320 -0.000 0.000 0.208 143 K C 2.122 178.746 176.600 0.040 0.000 1.047 143 K CA 2.033 58.352 56.287 0.055 0.000 0.928 143 K CB -0.521 31.986 32.500 0.012 0.000 0.716 143 K HN 0.430 nan 8.250 nan 0.000 0.446 144 E N -0.456 119.775 120.200 0.051 0.000 2.435 144 E HA 0.150 4.500 4.350 -0.000 0.000 0.195 144 E C 1.046 177.677 176.600 0.052 0.000 1.029 144 E CA 0.620 57.050 56.400 0.050 0.000 0.865 144 E CB -0.313 29.432 29.700 0.074 0.000 0.833 144 E HN 0.886 nan 8.360 nan 0.000 0.510 145 I N -3.348 117.240 120.570 0.030 0.000 3.145 145 I HA 0.450 4.620 4.170 -0.000 0.000 0.313 145 I C -2.559 173.497 176.117 -0.101 0.000 1.122 145 I CA -3.131 58.164 61.300 -0.007 0.000 0.987 145 I CB 2.197 40.185 38.000 -0.020 0.000 1.236 145 I HN -0.387 nan 8.210 nan 0.000 0.453 146 P HA 0.396 nan 4.420 nan 0.000 0.235 146 P C -1.056 176.040 177.300 -0.339 0.000 1.765 146 P CA 0.353 63.342 63.100 -0.184 0.000 1.034 146 P CB -0.177 31.485 31.700 -0.063 0.000 1.984 147 L N 1.614 122.497 121.223 -0.567 0.000 2.424 147 L HA 0.519 4.859 4.340 -0.000 0.000 0.258 147 L C -0.530 175.741 176.870 -0.999 0.000 0.995 147 L CA -0.761 53.652 54.840 -0.711 0.000 0.821 147 L CB 2.527 44.147 42.059 -0.731 0.000 1.383 147 L HN 0.190 nan 8.230 nan 0.000 0.410 148 H N 1.524 120.194 119.070 -0.668 0.000 2.851 148 H HA 0.540 5.096 4.556 -0.000 0.000 0.372 148 H C -1.342 173.549 175.328 -0.728 0.000 1.158 148 H CA -0.539 55.168 56.048 -0.567 0.000 1.159 148 H CB 2.124 31.749 29.762 -0.228 0.000 1.757 148 H HN 0.208 nan 8.280 nan 0.000 0.546 149 F N 1.137 121.181 119.950 0.158 0.000 2.523 149 F HA 0.624 5.151 4.527 -0.000 0.000 0.329 149 F C 0.444 176.340 175.800 0.160 0.000 1.061 149 F CA -0.840 57.243 58.000 0.139 0.000 0.967 149 F CB 1.299 40.392 39.000 0.156 0.000 1.218 149 F HN 0.090 nan 8.300 nan 0.000 0.480 150 R N 1.326 122.013 120.500 0.312 0.000 2.533 150 R HA 0.264 4.604 4.340 -0.000 0.000 0.288 150 R C -1.034 175.138 176.300 -0.213 0.000 1.039 150 R CA -0.980 55.167 56.100 0.078 0.000 0.909 150 R CB 2.281 32.583 30.300 0.004 0.000 1.195 150 R HN 0.665 nan 8.270 nan 0.000 0.438 151 K N 2.331 122.472 120.400 -0.433 0.000 2.205 151 K HA 0.408 4.728 4.320 -0.000 0.000 0.279 151 K C -0.128 176.241 176.600 -0.384 0.000 1.027 151 K CA -0.462 55.302 56.287 -0.872 0.000 0.932 151 K CB 0.892 32.989 32.500 -0.672 0.000 1.032 151 K HN 0.428 nan 8.250 nan 0.000 0.466 152 V N 1.361 121.070 119.914 -0.341 0.000 2.960 152 V HA 0.452 4.572 4.120 -0.000 0.000 0.315 152 V C 0.264 176.295 176.094 -0.105 0.000 1.087 152 V CA -0.725 61.469 62.300 -0.178 0.000 0.982 152 V CB 1.457 33.125 31.823 -0.258 0.000 1.039 152 V HN 0.652 nan 8.190 nan 0.000 0.437 153 V N -1.304 118.639 119.914 0.048 0.000 3.427 153 V HA 0.478 4.598 4.120 -0.000 0.000 0.305 153 V C -0.026 176.209 176.094 0.235 0.000 1.412 153 V CA 0.112 62.490 62.300 0.130 0.000 1.086 153 V CB -0.328 31.594 31.823 0.164 0.000 0.964 153 V HN 1.130 nan 8.190 nan 0.000 0.439 154 W N -1.037 120.263 121.300 0.000 0.000 3.074 154 W HA 0.724 5.384 4.660 -0.000 0.000 0.332 154 W C 0.245 176.768 176.519 0.007 0.000 1.253 154 W CA -0.750 56.601 57.345 0.011 0.000 1.180 154 W CB 0.572 30.039 29.460 0.011 0.000 1.445 154 W HN 0.704 nan 8.180 nan 0.000 0.573 155 G N 1.310 110.038 108.800 -0.119 0.000 2.692 155 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.248 155 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.248 155 G C -0.356 174.364 174.900 -0.300 0.000 1.340 155 G CA 0.101 44.980 45.100 -0.368 0.000 0.896 155 G HN 0.870 nan 8.290 nan 0.000 0.570 156 T N 0.958 115.341 114.554 -0.285 0.000 2.907 156 T HA 0.625 4.975 4.350 -0.000 0.000 0.298 156 T C 0.692 175.265 174.700 -0.211 0.000 1.017 156 T CA 0.970 62.963 62.100 -0.178 0.000 1.118 156 T CB 1.239 70.037 68.868 -0.118 0.000 0.948 156 T HN 1.836 nan 8.240 nan 0.000 0.531 157 A N 2.086 124.825 122.820 -0.135 0.000 2.515 157 A HA 0.599 4.919 4.320 -0.000 0.000 0.296 157 A C 0.754 178.286 177.584 -0.087 0.000 1.094 157 A CA -0.775 51.183 52.037 -0.131 0.000 0.718 157 A CB 1.089 20.023 19.000 -0.111 0.000 1.307 157 A HN 0.713 nan 8.150 nan 0.000 0.408 158 D N 0.335 120.647 120.400 -0.147 0.000 2.092 158 D HA -0.084 4.556 4.640 -0.000 0.000 0.193 158 D C 0.396 176.655 176.300 -0.068 0.000 0.994 158 D CA 1.801 55.673 54.000 -0.213 0.000 0.828 158 D CB -0.028 40.332 40.800 -0.733 0.000 0.963 158 D HN 0.533 nan 8.370 nan 0.000 0.450 159 I N 2.127 122.648 120.570 -0.082 0.000 2.287 159 I HA 0.083 4.253 4.170 -0.000 0.000 0.290 159 I C 0.014 176.189 176.117 0.097 0.000 1.069 159 I CA -0.283 61.048 61.300 0.051 0.000 1.237 159 I CB 0.791 38.803 38.000 0.020 0.000 1.418 159 I HN -0.224 nan 8.210 nan 0.000 0.481 160 M N 7.354 127.025 119.600 0.118 0.000 2.144 160 M HA 0.480 4.960 4.480 -0.000 0.000 0.356 160 M C -0.368 176.040 176.300 0.179 0.000 1.217 160 M CA -0.253 55.125 55.300 0.130 0.000 1.087 160 M CB 1.354 34.033 32.600 0.131 0.000 1.609 160 M HN 0.390 nan 8.290 nan 0.000 0.467 161 I N 1.862 122.532 120.570 0.166 0.000 2.441 161 I HA 0.836 5.006 4.170 -0.000 0.000 0.295 161 I C 0.493 176.699 176.117 0.148 0.000 0.994 161 I CA -0.446 60.969 61.300 0.192 0.000 1.144 161 I CB 2.199 40.298 38.000 0.167 0.000 1.314 161 I HN 0.770 nan 8.210 nan 0.000 0.445 162 G N 4.392 113.301 108.800 0.182 0.000 2.623 162 G HA2 0.652 4.612 3.960 -0.000 0.000 0.290 162 G HA3 0.652 4.612 3.960 -0.000 0.000 0.290 162 G C -1.820 173.076 174.900 -0.006 0.000 1.437 162 G CA -0.469 44.688 45.100 0.093 0.000 0.798 162 G HN 0.234 nan 8.290 nan 0.000 0.488 163 F N 0.314 120.283 119.950 0.032 0.000 2.492 163 F HA 0.848 5.375 4.527 -0.000 0.000 0.327 163 F C 0.648 176.456 175.800 0.013 0.000 1.079 163 F CA -0.091 57.931 58.000 0.036 0.000 0.967 163 F CB 2.554 41.525 39.000 -0.050 0.000 1.169 163 F HN 0.784 nan 8.300 nan 0.000 0.472 164 A N 2.844 125.769 122.820 0.175 0.000 2.605 164 A HA 0.820 5.140 4.320 -0.000 0.000 0.294 164 A C -1.386 176.316 177.584 0.197 0.000 1.062 164 A CA -1.100 51.002 52.037 0.107 0.000 0.682 164 A CB 1.832 20.732 19.000 -0.167 0.000 1.278 164 A HN 0.805 nan 8.150 nan 0.000 0.410 165 R N 1.063 121.694 120.500 0.219 0.000 2.740 165 R HA 0.803 5.143 4.340 -0.000 0.000 0.282 165 R C 0.567 177.058 176.300 0.319 0.000 0.969 165 R CA -0.155 56.099 56.100 0.258 0.000 0.918 165 R CB 1.300 31.702 30.300 0.170 0.000 1.175 165 R HN 2.490 nan 8.270 nan 0.000 0.464 166 G N 1.315 110.335 108.800 0.367 0.000 2.564 166 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.273 166 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.273 166 G C -0.161 174.956 174.900 0.361 0.000 1.242 166 G CA -0.068 45.216 45.100 0.307 0.000 0.951 166 G HN 1.055 nan 8.290 nan 0.000 0.564 167 A N 0.863 123.811 122.820 0.214 0.000 2.477 167 A HA 0.573 4.893 4.320 -0.000 0.000 0.246 167 A C 0.813 178.503 177.584 0.177 0.000 1.078 167 A CA 1.081 53.188 52.037 0.116 0.000 0.770 167 A CB -0.100 18.923 19.000 0.038 0.000 1.011 167 A HN 1.918 nan 8.150 nan 0.000 0.494 168 H N 1.407 120.500 119.070 0.038 0.000 2.904 168 H HA 0.392 4.948 4.556 -0.000 0.000 0.242 168 H C 0.755 176.081 175.328 -0.003 0.000 1.193 168 H CA 0.347 56.410 56.048 0.026 0.000 0.946 168 H CB -0.398 29.383 29.762 0.032 0.000 2.135 168 H HN 1.475 nan 8.280 nan 0.000 0.652 169 G N 2.606 111.324 108.800 -0.135 0.000 2.850 169 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.207 169 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.207 169 G C 0.952 175.759 174.900 -0.156 0.000 1.302 169 G CA 0.290 45.326 45.100 -0.106 0.000 0.832 169 G HN 0.483 nan 8.290 nan 0.000 0.543 170 D N 1.430 121.719 120.400 -0.186 0.000 2.403 170 D HA 0.210 4.850 4.640 -0.000 0.000 0.227 170 D C 1.274 177.463 176.300 -0.185 0.000 0.995 170 D CA 1.501 55.419 54.000 -0.136 0.000 0.928 170 D CB -0.610 40.194 40.800 0.007 0.000 0.887 170 D HN 1.192 nan 8.370 nan 0.000 0.529 171 S N -1.764 113.760 115.700 -0.293 0.000 3.490 171 S HA -0.252 4.218 4.470 -0.000 0.000 0.301 171 S C -0.588 173.585 174.600 -0.711 0.000 1.233 171 S CA 0.518 58.459 58.200 -0.432 0.000 0.914 171 S CB -2.394 60.538 63.200 -0.446 0.000 1.047 171 S HN 0.533 nan 8.310 nan 0.000 0.602 172 Y N -0.233 119.944 120.300 -0.205 0.000 2.490 172 Y HA 0.372 4.922 4.550 -0.000 0.000 0.346 172 Y C -2.666 173.147 175.900 -0.146 0.000 1.023 172 Y CA -2.234 55.769 58.100 -0.161 0.000 1.142 172 Y CB 0.664 38.956 38.460 -0.280 0.000 1.126 172 Y HN 0.044 nan 8.280 nan 0.000 0.647 173 P HA 0.003 nan 4.420 nan 0.000 0.269 173 P C -0.208 177.183 177.300 0.151 0.000 1.209 173 P CA 0.166 63.287 63.100 0.036 0.000 0.776 173 P CB 0.673 32.404 31.700 0.052 0.000 0.876 174 F N 1.674 121.837 119.950 0.355 0.000 2.403 174 F HA 0.139 4.666 4.527 -0.000 0.000 0.320 174 F C 1.571 177.471 175.800 0.167 0.000 1.176 174 F CA 0.095 58.241 58.000 0.243 0.000 1.206 174 F CB 0.238 39.348 39.000 0.184 0.000 1.235 174 F HN 0.357 nan 8.300 nan 0.000 0.565 175 D N -0.818 119.816 120.400 0.391 0.000 2.462 175 D HA 0.373 5.013 4.640 -0.000 0.000 0.221 175 D C 0.723 177.111 176.300 0.146 0.000 1.173 175 D CA 0.270 54.401 54.000 0.218 0.000 0.831 175 D CB -0.071 40.843 40.800 0.190 0.000 1.001 175 D HN 0.760 nan 8.370 nan 0.000 0.499 176 G N 0.723 109.606 108.800 0.139 0.000 2.725 176 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.220 176 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.220 176 G C -2.726 172.184 174.900 0.018 0.000 1.357 176 G CA -0.824 44.319 45.100 0.071 0.000 0.866 176 G HN 0.221 nan 8.290 nan 0.000 0.548 177 P HA 0.432 nan 4.420 nan 0.000 0.266 177 P C 0.988 178.254 177.300 -0.057 0.000 1.195 177 P CA 1.994 65.056 63.100 -0.062 0.000 0.768 177 P CB 0.606 32.272 31.700 -0.056 0.000 0.838 178 G N 2.268 111.008 108.800 -0.100 0.000 2.698 178 G HA2 -0.290 3.669 3.960 -0.000 0.000 0.233 178 G HA3 -0.290 3.669 3.960 -0.000 0.000 0.233 178 G C 0.221 175.100 174.900 -0.035 0.000 1.352 178 G CA 0.209 45.262 45.100 -0.077 0.000 0.879 178 G HN 0.732 nan 8.290 nan 0.000 0.567 179 N N -2.280 116.413 118.700 -0.010 0.000 1.241 179 N HA -0.249 4.491 4.740 -0.000 0.000 0.135 179 N C 0.582 176.115 175.510 0.038 0.000 0.723 179 N CA 1.846 54.913 53.050 0.027 0.000 0.950 179 N CB -1.210 37.309 38.487 0.053 0.000 1.215 179 N HN 1.075 nan 8.380 nan 0.000 0.520 180 T N 1.377 115.988 114.554 0.094 0.000 2.834 180 T HA 0.245 4.595 4.350 -0.000 0.000 0.298 180 T C 0.925 175.665 174.700 0.066 0.000 0.966 180 T CA -0.346 61.836 62.100 0.136 0.000 1.141 180 T CB 0.995 70.026 68.868 0.270 0.000 0.905 180 T HN 0.223 nan 8.240 nan 0.000 0.535 181 L N 2.536 123.772 121.223 0.022 0.000 2.253 181 L HA 0.510 4.850 4.340 -0.000 0.000 0.205 181 L C 1.178 178.057 176.870 0.016 0.000 1.078 181 L CA 0.923 55.744 54.840 -0.032 0.000 0.805 181 L CB -0.859 41.171 42.059 -0.049 0.000 0.963 181 L HN 0.861 nan 8.230 nan 0.000 0.459 182 A N -2.201 120.645 122.820 0.043 0.000 2.544 182 A HA 0.622 4.942 4.320 -0.000 0.000 0.291 182 A C -1.425 176.175 177.584 0.028 0.000 1.055 182 A CA -0.551 51.437 52.037 -0.083 0.000 0.651 182 A CB 0.852 19.710 19.000 -0.237 0.000 1.296 182 A HN 0.374 nan 8.150 nan 0.000 0.431 183 H N -1.393 117.672 119.070 -0.008 0.000 3.014 183 H HA 0.873 5.429 4.556 -0.000 0.000 0.337 183 H C -0.681 174.337 175.328 -0.515 0.000 1.320 183 H CA -0.610 55.302 56.048 -0.226 0.000 1.128 183 H CB 1.483 31.072 29.762 -0.288 0.000 1.862 183 H HN 1.773 nan 8.280 nan 0.000 0.536 184 A N 1.127 123.603 122.820 -0.573 0.000 2.593 184 A HA 0.692 5.012 4.320 -0.000 0.000 0.290 184 A C -2.073 174.791 177.584 -1.199 0.000 1.126 184 A CA -0.808 50.813 52.037 -0.693 0.000 0.695 184 A CB 1.702 20.576 19.000 -0.211 0.000 1.290 184 A HN 0.424 nan 8.150 nan 0.000 0.414 185 F N 0.114 119.912 119.950 -0.253 0.000 2.563 185 F HA 0.685 5.212 4.527 -0.000 0.000 0.316 185 F C 0.879 176.438 175.800 -0.401 0.000 1.076 185 F CA -0.251 57.533 58.000 -0.360 0.000 0.921 185 F CB 1.974 40.785 39.000 -0.314 0.000 1.209 185 F HN 0.821 nan 8.300 nan 0.000 0.462 186 A N 2.588 125.025 122.820 -0.638 0.000 2.507 186 A HA 0.368 4.688 4.320 -0.000 0.000 0.235 186 A C -2.447 174.850 177.584 -0.478 0.000 1.070 186 A CA -1.034 50.473 52.037 -0.882 0.000 0.768 186 A CB -0.690 17.434 19.000 -1.460 0.000 1.011 186 A HN 0.472 nan 8.150 nan 0.000 0.502 187 P HA 0.347 nan 4.420 nan 0.000 0.264 187 P C 0.510 177.392 177.300 -0.695 0.000 1.179 187 P CA 1.413 63.930 63.100 -0.973 0.000 0.763 187 P CB 0.550 31.297 31.700 -1.588 0.000 0.806 188 G N 0.557 109.009 108.800 -0.580 0.000 2.324 188 G HA2 0.388 4.348 3.960 -0.000 0.000 0.293 188 G HA3 0.388 4.348 3.960 -0.000 0.000 0.293 188 G C -0.885 174.001 174.900 -0.024 0.000 1.297 188 G CA -0.391 44.557 45.100 -0.253 0.000 0.853 188 G HN 0.577 nan 8.290 nan 0.000 0.535 189 T N -1.295 113.258 114.554 -0.002 0.000 2.849 189 T HA 0.662 5.012 4.350 -0.000 0.000 0.284 189 T C 1.617 176.329 174.700 0.019 0.000 1.004 189 T CA 1.017 63.147 62.100 0.050 0.000 1.021 189 T CB 1.071 69.953 68.868 0.022 0.000 1.013 189 T HN 2.685 nan 8.240 nan 0.000 0.527 190 G N 1.094 109.911 108.800 0.028 0.000 2.596 190 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.304 190 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.304 190 G C 0.715 175.613 174.900 -0.003 0.000 1.189 190 G CA 0.489 45.588 45.100 -0.001 0.000 0.986 190 G HN 1.212 nan 8.290 nan 0.000 0.548 191 L N 3.066 124.239 121.223 -0.083 0.000 2.187 191 L HA 0.292 4.632 4.340 -0.000 0.000 0.213 191 L C 2.273 179.068 176.870 -0.124 0.000 1.100 191 L CA 2.200 56.930 54.840 -0.183 0.000 0.765 191 L CB -1.031 40.772 42.059 -0.428 0.000 0.904 191 L HN 1.233 nan 8.230 nan 0.000 0.437 192 G N -1.285 107.477 108.800 -0.063 0.000 2.321 192 G HA2 0.317 4.277 3.960 -0.000 0.000 0.237 192 G HA3 0.317 4.277 3.960 -0.000 0.000 0.237 192 G C 1.098 176.105 174.900 0.178 0.000 1.282 192 G CA 0.070 45.166 45.100 -0.007 0.000 0.886 192 G HN 0.891 nan 8.290 nan 0.000 0.528 193 G N 1.985 110.902 108.800 0.196 0.000 2.220 193 G HA2 -0.280 3.679 3.960 -0.000 0.000 0.269 193 G HA3 -0.280 3.679 3.960 -0.000 0.000 0.269 193 G C 0.301 175.363 174.900 0.270 0.000 0.977 193 G CA 0.655 45.992 45.100 0.395 0.000 0.634 193 G HN 0.823 nan 8.290 nan 0.000 0.539 194 D N 0.657 121.194 120.400 0.228 0.000 2.344 194 D HA 0.638 5.277 4.640 -0.000 0.000 0.244 194 D C 0.490 176.824 176.300 0.056 0.000 1.134 194 D CA 0.972 55.072 54.000 0.166 0.000 0.930 194 D CB 1.298 42.203 40.800 0.174 0.000 1.175 194 D HN 0.929 nan 8.370 nan 0.000 0.437 195 A N 1.275 124.078 122.820 -0.027 0.000 2.381 195 A HA 0.539 4.859 4.320 -0.000 0.000 0.299 195 A C -1.261 176.236 177.584 -0.145 0.000 1.049 195 A CA -0.662 51.262 52.037 -0.188 0.000 0.715 195 A CB 0.673 19.621 19.000 -0.086 0.000 1.222 195 A HN 0.673 nan 8.150 nan 0.000 0.428 196 H N 0.679 119.600 119.070 -0.248 0.000 2.538 196 H HA 0.624 5.180 4.556 -0.000 0.000 0.353 196 H C -1.532 173.440 175.328 -0.594 0.000 1.109 196 H CA -0.572 55.359 56.048 -0.194 0.000 1.192 196 H CB 1.981 31.825 29.762 0.137 0.000 1.555 196 H HN 0.564 nan 8.280 nan 0.000 0.518 197 F N 0.740 120.527 119.950 -0.272 0.000 2.495 197 F HA 0.112 4.639 4.527 -0.000 0.000 0.327 197 F C 0.326 175.860 175.800 -0.444 0.000 1.103 197 F CA -1.003 56.711 58.000 -0.477 0.000 0.949 197 F CB 1.332 39.629 39.000 -1.173 0.000 1.142 197 F HN 0.517 nan 8.300 nan 0.000 0.457 198 D N 2.583 122.665 120.400 -0.529 0.000 2.342 198 D HA -0.035 4.605 4.640 -0.000 0.000 0.260 198 D C 1.031 177.441 176.300 0.183 0.000 1.278 198 D CA 0.423 53.969 54.000 -0.756 0.000 0.910 198 D CB 0.700 40.908 40.800 -0.987 0.000 1.079 198 D HN 0.765 nan 8.370 nan 0.000 0.496 199 E N 2.540 122.881 120.200 0.235 0.000 2.333 199 E HA -0.170 4.180 4.350 -0.000 0.000 0.198 199 E C 0.513 177.244 176.600 0.219 0.000 1.007 199 E CA 0.671 57.302 56.400 0.386 0.000 0.845 199 E CB 0.336 30.202 29.700 0.277 0.000 0.766 199 E HN 0.431 nan 8.360 nan 0.000 0.507 200 D N 0.750 121.208 120.400 0.096 0.000 2.363 200 D HA -0.052 4.588 4.640 -0.000 0.000 0.220 200 D C 0.019 176.280 176.300 -0.065 0.000 0.994 200 D CA 0.535 54.550 54.000 0.026 0.000 0.890 200 D CB 0.125 40.937 40.800 0.021 0.000 0.906 200 D HN 0.191 nan 8.370 nan 0.000 0.530 201 E N 1.057 121.170 120.200 -0.144 0.000 2.349 201 E HA 0.097 4.447 4.350 -0.000 0.000 0.262 201 E C 0.809 177.102 176.600 -0.513 0.000 1.088 201 E CA -0.310 55.811 56.400 -0.466 0.000 0.899 201 E CB 0.799 29.927 29.700 -0.952 0.000 1.044 201 E HN 0.183 nan 8.360 nan 0.000 0.420 202 R N 1.472 121.688 120.500 -0.475 0.000 2.235 202 R HA 0.255 4.594 4.340 -0.000 0.000 0.338 202 R C -0.930 175.160 176.300 -0.351 0.000 1.087 202 R CA -0.370 55.562 56.100 -0.279 0.000 0.948 202 R CB -0.334 29.870 30.300 -0.159 0.000 1.099 202 R HN 0.349 nan 8.270 nan 0.000 0.483 203 W N 1.943 123.252 121.300 0.016 0.000 2.261 203 W HA 0.322 4.982 4.660 -0.000 0.000 0.323 203 W C 0.771 177.315 176.519 0.043 0.000 1.243 203 W CA -0.051 57.328 57.345 0.057 0.000 1.210 203 W CB 1.601 31.097 29.460 0.061 0.000 1.149 203 W HN 0.492 nan 8.180 nan 0.000 0.562 204 T N 0.689 115.451 114.554 0.346 0.000 2.864 204 T HA 0.131 4.481 4.350 -0.000 0.000 0.299 204 T C 0.241 175.107 174.700 0.276 0.000 1.166 204 T CA -0.665 61.572 62.100 0.228 0.000 1.007 204 T CB 1.208 70.163 68.868 0.145 0.000 1.219 204 T HN 0.505 nan 8.240 nan 0.000 0.506 205 D N 0.264 120.785 120.400 0.203 0.000 2.339 205 D HA 0.280 4.920 4.640 -0.000 0.000 0.217 205 D C 1.415 177.827 176.300 0.186 0.000 1.050 205 D CA 0.819 54.944 54.000 0.208 0.000 0.856 205 D CB -0.080 40.811 40.800 0.152 0.000 0.922 205 D HN 1.056 nan 8.370 nan 0.000 0.518 206 G N 0.277 109.177 108.800 0.167 0.000 2.231 206 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.206 206 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.206 206 G C 0.912 175.872 174.900 0.100 0.000 0.996 206 G CA 0.314 45.499 45.100 0.142 0.000 0.645 206 G HN 0.620 nan 8.290 nan 0.000 0.498 207 S N -0.071 115.682 115.700 0.088 0.000 2.710 207 S HA 0.625 5.095 4.470 -0.000 0.000 0.224 207 S C 0.628 175.260 174.600 0.052 0.000 0.948 207 S CA -0.103 58.135 58.200 0.063 0.000 0.949 207 S CB 0.351 63.585 63.200 0.056 0.000 0.778 207 S HN 0.410 nan 8.310 nan 0.000 0.498 208 L N 1.880 123.117 121.223 0.024 0.000 2.357 208 L HA 0.830 5.170 4.340 -0.000 0.000 0.273 208 L C 0.771 177.642 176.870 0.001 0.000 1.080 208 L CA 1.224 56.073 54.840 0.015 0.000 0.803 208 L CB 0.849 42.909 42.059 0.002 0.000 1.174 208 L HN 0.532 nan 8.230 nan 0.000 0.443 209 G N 3.096 111.889 108.800 -0.012 0.000 2.339 209 G HA2 0.133 4.093 3.960 -0.000 0.000 0.275 209 G HA3 0.133 4.093 3.960 -0.000 0.000 0.275 209 G C -1.691 173.158 174.900 -0.085 0.000 1.323 209 G CA -0.972 44.083 45.100 -0.075 0.000 0.927 209 G HN 0.332 nan 8.290 nan 0.000 0.486 210 I N 1.963 122.403 120.570 -0.216 0.000 2.336 210 I HA 0.289 4.459 4.170 -0.000 0.000 0.292 210 I C 0.261 176.457 176.117 0.132 0.000 0.991 210 I CA -1.002 60.129 61.300 -0.281 0.000 1.227 210 I CB 1.173 38.699 38.000 -0.790 0.000 1.366 210 I HN 0.539 nan 8.210 nan 0.000 0.466 211 N N 5.086 123.971 118.700 0.308 0.000 2.416 211 N HA -0.068 4.672 4.740 -0.000 0.000 0.265 211 N C 0.704 176.546 175.510 0.553 0.000 1.195 211 N CA 0.123 53.428 53.050 0.425 0.000 0.943 211 N CB 0.538 39.259 38.487 0.389 0.000 1.115 211 N HN 0.490 nan 8.380 nan 0.000 0.481 212 F N 4.920 125.129 119.950 0.431 0.000 2.171 212 F HA -0.172 4.355 4.527 -0.000 0.000 0.300 212 F C 1.865 177.776 175.800 0.185 0.000 1.090 212 F CA 0.841 59.011 58.000 0.283 0.000 1.293 212 F CB -0.109 38.951 39.000 0.100 0.000 1.013 212 F HN 0.553 nan 8.300 nan 0.000 0.486 213 L N -0.349 120.960 121.223 0.143 0.000 2.017 213 L HA -0.221 4.118 4.340 -0.000 0.000 0.208 213 L C 2.198 179.141 176.870 0.121 0.000 1.073 213 L CA 2.019 56.907 54.840 0.080 0.000 0.745 213 L CB -1.477 40.746 42.059 0.274 0.000 0.894 213 L HN 0.331 nan 8.230 nan 0.000 0.432 214 Y N 0.054 120.405 120.300 0.085 0.000 2.114 214 Y HA -0.238 4.312 4.550 -0.000 0.000 0.284 214 Y C 2.433 178.342 175.900 0.015 0.000 1.143 214 Y CA 2.159 60.139 58.100 -0.201 0.000 1.135 214 Y CB -0.591 37.683 38.460 -0.310 0.000 0.980 214 Y HN 0.261 nan 8.280 nan 0.000 0.499 215 A N 0.426 123.406 122.820 0.265 0.000 1.883 215 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 215 A C 2.403 180.082 177.584 0.158 0.000 1.186 215 A CA 2.146 54.361 52.037 0.295 0.000 0.624 215 A CB -1.578 17.739 19.000 0.529 0.000 0.822 215 A HN 0.622 nan 8.150 nan 0.000 0.444 216 A N -1.067 121.664 122.820 -0.148 0.000 1.902 216 A HA -0.082 4.238 4.320 -0.000 0.000 0.217 216 A C 2.303 179.880 177.584 -0.011 0.000 1.181 216 A CA 2.301 54.233 52.037 -0.175 0.000 0.623 216 A CB -1.309 17.248 19.000 -0.739 0.000 0.818 216 A HN 0.446 nan 8.150 nan 0.000 0.443 217 T N -1.330 113.215 114.554 -0.015 0.000 2.746 217 T HA -0.177 4.173 4.350 -0.000 0.000 0.267 217 T C 1.826 176.666 174.700 0.233 0.000 1.039 217 T CA 1.894 64.076 62.100 0.136 0.000 1.142 217 T CB -0.444 68.466 68.868 0.071 0.000 0.866 217 T HN 0.811 nan 8.240 nan 0.000 0.444 218 H N 1.221 120.259 119.070 -0.054 0.000 2.270 218 H HA -0.066 4.490 4.556 -0.000 0.000 0.299 218 H C 2.330 177.631 175.328 -0.045 0.000 1.077 218 H CA 1.694 57.724 56.048 -0.031 0.000 1.294 218 H CB 0.057 29.786 29.762 -0.056 0.000 1.371 218 H HN 0.096 nan 8.280 nan 0.000 0.491 219 E N 0.670 120.963 120.200 0.155 0.000 2.085 219 E HA -0.150 4.200 4.350 -0.000 0.000 0.194 219 E C 2.545 179.125 176.600 -0.035 0.000 0.994 219 E CA 1.040 57.484 56.400 0.074 0.000 0.801 219 E CB -0.442 29.224 29.700 -0.056 0.000 0.743 219 E HN 0.557 nan 8.360 nan 0.000 0.453 220 L N 0.169 121.375 121.223 -0.030 0.000 2.201 220 L HA -0.048 4.292 4.340 -0.000 0.000 0.212 220 L C 2.374 179.034 176.870 -0.349 0.000 1.105 220 L CA 0.938 55.705 54.840 -0.122 0.000 0.775 220 L CB -0.639 41.360 42.059 -0.101 0.000 0.913 220 L HN 0.178 nan 8.230 nan 0.000 0.440 221 G N -0.908 107.612 108.800 -0.467 0.000 2.440 221 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.218 221 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.218 221 G C 1.380 175.938 174.900 -0.570 0.000 1.154 221 G CA 0.537 45.023 45.100 -1.022 0.000 0.767 221 G HN 0.345 nan 8.290 nan 0.000 0.552 222 H N 0.900 119.815 119.070 -0.258 0.000 2.321 222 H HA -0.019 4.537 4.556 -0.000 0.000 0.300 222 H C 3.058 178.387 175.328 0.002 0.000 1.087 222 H CA 1.427 57.450 56.048 -0.041 0.000 1.319 222 H CB -0.552 29.185 29.762 -0.043 0.000 1.379 222 H HN 0.277 nan 8.280 nan 0.000 0.501 223 S N 0.521 116.263 115.700 0.069 0.000 2.402 223 S HA -0.118 4.352 4.470 -0.000 0.000 0.233 223 S C 2.035 176.797 174.600 0.271 0.000 1.030 223 S CA 0.810 59.096 58.200 0.142 0.000 1.003 223 S CB -0.134 63.131 63.200 0.109 0.000 0.813 223 S HN 0.110 nan 8.310 nan 0.000 0.477 224 L N -0.129 121.165 121.223 0.117 0.000 2.509 224 L HA 0.277 4.617 4.340 -0.000 0.000 0.222 224 L C 1.802 178.768 176.870 0.159 0.000 1.123 224 L CA 1.145 56.109 54.840 0.207 0.000 0.856 224 L CB -0.607 41.410 42.059 -0.070 0.000 0.985 224 L HN 0.474 nan 8.230 nan 0.000 0.456 225 G N -2.676 106.194 108.800 0.116 0.000 2.227 225 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.168 225 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.168 225 G C 0.363 175.367 174.900 0.174 0.000 1.006 225 G CA -0.418 44.810 45.100 0.212 0.000 0.684 225 G HN 0.020 nan 8.290 nan 0.000 0.489 226 M N 1.610 121.188 119.600 -0.037 0.000 2.233 226 M HA 0.535 5.015 4.480 -0.000 0.000 0.350 226 M C 1.160 177.208 176.300 -0.420 0.000 1.176 226 M CA 0.009 55.172 55.300 -0.230 0.000 1.150 226 M CB 0.490 32.871 32.600 -0.365 0.000 1.530 226 M HN 0.273 nan 8.290 nan 0.000 0.459 227 G N 1.473 109.982 108.800 -0.486 0.000 2.642 227 G HA2 0.452 4.412 3.960 -0.000 0.000 0.291 227 G HA3 0.452 4.412 3.960 -0.000 0.000 0.291 227 G C -0.837 173.934 174.900 -0.216 0.000 1.345 227 G CA -0.622 44.103 45.100 -0.624 0.000 1.043 227 G HN 0.759 nan 8.290 nan 0.000 0.528 228 H N -0.985 118.020 119.070 -0.108 0.000 2.562 228 H HA 0.426 4.982 4.556 -0.000 0.000 0.352 228 H C 0.287 175.612 175.328 -0.005 0.000 1.125 228 H CA -0.085 55.948 56.048 -0.025 0.000 1.379 228 H CB 1.483 31.231 29.762 -0.022 0.000 1.464 228 H HN 0.410 nan 8.280 nan 0.000 0.563 229 S N 0.461 116.279 115.700 0.197 0.000 2.690 229 S HA 0.141 4.611 4.470 -0.000 0.000 0.291 229 S C 0.740 175.466 174.600 0.210 0.000 1.138 229 S CA -0.768 57.549 58.200 0.195 0.000 1.013 229 S CB 1.181 64.533 63.200 0.255 0.000 1.053 229 S HN 0.652 nan 8.310 nan 0.000 0.539 230 S N 1.317 117.141 115.700 0.206 0.000 2.548 230 S HA 0.126 4.596 4.470 -0.000 0.000 0.215 230 S C -0.023 174.774 174.600 0.329 0.000 0.976 230 S CA -0.231 58.122 58.200 0.255 0.000 0.908 230 S CB -0.121 63.153 63.200 0.124 0.000 0.781 230 S HN 0.777 nan 8.310 nan 0.000 0.519 231 D N 2.299 122.856 120.400 0.261 0.000 2.339 231 D HA 0.226 4.866 4.640 -0.000 0.000 0.241 231 D C -1.999 174.237 176.300 -0.106 0.000 1.183 231 D CA -2.351 51.702 54.000 0.088 0.000 0.859 231 D CB 1.424 42.280 40.800 0.093 0.000 1.067 231 D HN -0.043 nan 8.370 nan 0.000 0.484 232 P HA -0.066 nan 4.420 nan 0.000 0.221 232 P C 0.320 177.359 177.300 -0.436 0.000 1.145 232 P CA 1.056 63.577 63.100 -0.965 0.000 0.795 232 P CB 0.218 31.525 31.700 -0.655 0.000 0.775 233 N N -0.924 117.665 118.700 -0.186 0.000 2.446 233 N HA 0.096 4.836 4.740 -0.000 0.000 0.179 233 N C 0.616 176.149 175.510 0.039 0.000 1.054 233 N CA -0.158 52.856 53.050 -0.060 0.000 0.905 233 N CB -0.140 38.330 38.487 -0.028 0.000 0.973 233 N HN 0.078 nan 8.380 nan 0.000 0.448 234 A N 0.255 123.125 122.820 0.085 0.000 2.407 234 A HA 0.191 4.511 4.320 -0.000 0.000 0.248 234 A C 1.424 179.149 177.584 0.235 0.000 1.082 234 A CA -0.402 51.734 52.037 0.164 0.000 0.785 234 A CB 0.506 19.628 19.000 0.203 0.000 1.020 234 A HN -0.006 nan 8.150 nan 0.000 0.489 235 V N 1.899 121.934 119.914 0.202 0.000 2.407 235 V HA -0.195 3.925 4.120 -0.000 0.000 0.248 235 V C 1.945 178.216 176.094 0.296 0.000 1.055 235 V CA 1.573 63.980 62.300 0.179 0.000 1.049 235 V CB -0.603 31.224 31.823 0.007 0.000 0.662 235 V HN 0.823 nan 8.190 nan 0.000 0.455 236 M N -1.043 118.712 119.600 0.257 0.000 2.682 236 M HA 0.103 4.583 4.480 -0.000 0.000 0.235 236 M C 0.552 177.055 176.300 0.339 0.000 1.114 236 M CA -0.362 55.055 55.300 0.196 0.000 1.053 236 M CB -1.462 31.204 32.600 0.110 0.000 1.599 236 M HN 0.357 nan 8.290 nan 0.000 0.520 237 Y N 3.457 123.887 120.300 0.216 0.000 2.480 237 Y HA 0.064 4.614 4.550 -0.000 0.000 0.338 237 Y C -1.220 174.698 175.900 0.030 0.000 1.220 237 Y CA -1.192 56.969 58.100 0.101 0.000 1.430 237 Y CB 0.545 39.051 38.460 0.076 0.000 1.311 237 Y HN 0.066 nan 8.280 nan 0.000 0.575 238 P HA -0.057 nan 4.420 nan 0.000 0.225 238 P C -0.174 176.955 177.300 -0.285 0.000 1.156 238 P CA 0.941 63.627 63.100 -0.691 0.000 0.787 238 P CB -0.015 31.172 31.700 -0.856 0.000 0.802 239 T N -3.103 111.388 114.554 -0.106 0.000 2.929 239 T HA 0.393 4.743 4.350 -0.000 0.000 0.284 239 T C -0.768 174.024 174.700 0.154 0.000 1.014 239 T CA -0.828 61.313 62.100 0.068 0.000 1.051 239 T CB 1.302 70.247 68.868 0.128 0.000 1.028 239 T HN -0.091 nan 8.240 nan 0.000 0.485 240 Y N 0.496 120.788 120.300 -0.014 0.000 2.320 240 Y HA 0.497 5.047 4.550 -0.000 0.000 0.324 240 Y C 1.213 177.037 175.900 -0.125 0.000 1.190 240 Y CA 0.671 58.729 58.100 -0.070 0.000 1.215 240 Y CB 0.744 39.167 38.460 -0.063 0.000 1.221 240 Y HN 1.193 nan 8.280 nan 0.000 0.486 241 G N 3.949 112.124 108.800 -1.042 0.000 2.157 241 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.239 241 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.239 241 G C 0.779 175.437 174.900 -0.403 0.000 0.982 241 G CA 0.339 45.006 45.100 -0.721 0.000 0.650 241 G HN 0.656 nan 8.290 nan 0.000 0.527 242 N N 0.881 119.384 118.700 -0.328 0.000 2.106 242 N HA -0.031 4.709 4.740 -0.000 0.000 0.188 242 N C 2.008 177.391 175.510 -0.212 0.000 1.029 242 N CA 1.728 54.646 53.050 -0.219 0.000 0.848 242 N CB -0.290 38.074 38.487 -0.206 0.000 1.007 242 N HN 0.619 nan 8.380 nan 0.000 0.423 243 G N 0.048 108.700 108.800 -0.246 0.000 3.286 243 G HA2 0.039 3.998 3.960 -0.000 0.000 0.173 243 G HA3 0.039 3.998 3.960 -0.000 0.000 0.173 243 G C -0.708 174.075 174.900 -0.195 0.000 1.704 243 G CA 0.117 45.114 45.100 -0.171 0.000 1.041 243 G HN 0.144 nan 8.290 nan 0.000 0.561 244 D N -0.605 119.705 120.400 -0.150 0.000 2.473 244 D HA 0.399 5.039 4.640 -0.000 0.000 0.253 244 D C -1.888 174.344 176.300 -0.113 0.000 1.233 244 D CA -1.923 52.007 54.000 -0.116 0.000 0.908 244 D CB 1.997 42.787 40.800 -0.018 0.000 1.170 244 D HN -0.122 nan 8.370 nan 0.000 0.558 245 P HA -0.099 nan 4.420 nan 0.000 0.219 245 P C 0.665 178.064 177.300 0.164 0.000 1.146 245 P CA 1.009 63.970 63.100 -0.231 0.000 0.808 245 P CB 0.452 32.002 31.700 -0.250 0.000 0.779 246 Q N -1.823 118.067 119.800 0.149 0.000 2.360 246 Q HA 0.122 4.462 4.340 -0.000 0.000 0.202 246 Q C 0.049 176.165 176.000 0.193 0.000 0.915 246 Q CA 0.305 56.224 55.803 0.193 0.000 0.943 246 Q CB -0.209 28.596 28.738 0.112 0.000 1.064 246 Q HN 0.098 nan 8.270 nan 0.000 0.511 247 N N 0.358 119.194 118.700 0.228 0.000 2.732 247 N HA 0.225 4.965 4.740 -0.000 0.000 0.247 247 N C -1.764 173.882 175.510 0.226 0.000 1.305 247 N CA -0.556 52.581 53.050 0.146 0.000 0.762 247 N CB 0.248 38.777 38.487 0.070 0.000 1.361 247 N HN 0.022 nan 8.380 nan 0.000 0.545 248 F N -0.472 119.498 119.950 0.034 0.000 2.685 248 F HA 0.995 5.521 4.527 -0.000 0.000 0.315 248 F C -0.839 174.963 175.800 0.003 0.000 1.126 248 F CA -0.755 57.270 58.000 0.042 0.000 0.950 248 F CB 0.383 39.470 39.000 0.145 0.000 1.360 248 F HN 0.314 nan 8.300 nan 0.000 0.469 249 K N 0.965 121.315 120.400 -0.083 0.000 2.578 249 K HA 0.731 5.051 4.320 -0.000 0.000 0.287 249 K C -1.915 174.653 176.600 -0.052 0.000 1.010 249 K CA -0.810 55.332 56.287 -0.241 0.000 0.889 249 K CB 0.996 33.391 32.500 -0.175 0.000 1.514 249 K HN 0.855 nan 8.250 nan 0.000 0.424 250 L N 2.301 123.416 121.223 -0.181 0.000 2.485 250 L HA 0.291 4.631 4.340 -0.000 0.000 0.275 250 L C 1.446 178.267 176.870 -0.081 0.000 1.207 250 L CA 0.333 55.054 54.840 -0.199 0.000 0.855 250 L CB 0.810 42.632 42.059 -0.396 0.000 1.114 250 L HN 0.967 nan 8.230 nan 0.000 0.485 251 S N 2.604 118.292 115.700 -0.022 0.000 2.681 251 S HA 0.217 4.687 4.470 -0.000 0.000 0.270 251 S C 0.802 175.409 174.600 0.012 0.000 1.209 251 S CA -0.612 57.596 58.200 0.015 0.000 0.988 251 S CB 0.862 64.095 63.200 0.054 0.000 1.006 251 S HN 0.564 nan 8.310 nan 0.000 0.558 252 Q N 0.605 120.421 119.800 0.026 0.000 2.124 252 Q HA -0.147 4.193 4.340 -0.000 0.000 0.202 252 Q C 1.614 177.653 176.000 0.066 0.000 0.977 252 Q CA 2.019 57.842 55.803 0.034 0.000 0.850 252 Q CB -0.838 27.923 28.738 0.038 0.000 0.901 252 Q HN 0.952 nan 8.270 nan 0.000 0.429 253 D N 0.697 121.156 120.400 0.100 0.000 2.097 253 D HA -0.158 4.482 4.640 -0.000 0.000 0.195 253 D C 1.254 177.646 176.300 0.155 0.000 0.989 253 D CA 1.335 55.441 54.000 0.177 0.000 0.827 253 D CB 0.129 41.042 40.800 0.188 0.000 0.966 253 D HN 0.144 nan 8.370 nan 0.000 0.456 254 D N -0.134 120.340 120.400 0.124 0.000 2.097 254 D HA -0.131 4.509 4.640 -0.000 0.000 0.195 254 D C 2.349 178.726 176.300 0.128 0.000 0.989 254 D CA 0.762 54.858 54.000 0.162 0.000 0.827 254 D CB -0.232 40.617 40.800 0.081 0.000 0.966 254 D HN 0.383 nan 8.370 nan 0.000 0.456 255 I N 0.909 121.501 120.570 0.036 0.000 2.226 255 I HA -0.222 3.948 4.170 -0.000 0.000 0.245 255 I C 2.513 178.621 176.117 -0.015 0.000 1.100 255 I CA 0.868 62.184 61.300 0.027 0.000 1.374 255 I CB -0.156 37.841 38.000 -0.006 0.000 1.057 255 I HN -0.140 nan 8.210 nan 0.000 0.413 256 K N 1.208 121.575 120.400 -0.055 0.000 2.032 256 K HA -0.157 4.162 4.320 -0.000 0.000 0.209 256 K C 2.084 178.405 176.600 -0.465 0.000 1.048 256 K CA 1.841 58.048 56.287 -0.132 0.000 0.927 256 K CB -0.936 31.576 32.500 0.019 0.000 0.712 256 K HN 0.434 nan 8.250 nan 0.000 0.441 257 G N 1.145 109.434 108.800 -0.851 0.000 2.433 257 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.216 257 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.216 257 G C 1.643 176.306 174.900 -0.396 0.000 1.186 257 G CA 0.797 45.163 45.100 -1.223 0.000 0.779 257 G HN 0.301 nan 8.290 nan 0.000 0.543 258 I N 0.697 121.218 120.570 -0.082 0.000 2.226 258 I HA -0.148 4.022 4.170 -0.000 0.000 0.245 258 I C 2.873 179.065 176.117 0.125 0.000 1.100 258 I CA 1.471 62.837 61.300 0.110 0.000 1.374 258 I CB -0.291 37.909 38.000 0.334 0.000 1.057 258 I HN 0.256 nan 8.210 nan 0.000 0.413 259 Q N 0.076 119.907 119.800 0.051 0.000 2.167 259 Q HA -0.220 4.120 4.340 -0.000 0.000 0.202 259 Q C 2.380 178.386 176.000 0.011 0.000 0.970 259 Q CA 2.019 57.854 55.803 0.053 0.000 0.855 259 Q CB -0.305 28.449 28.738 0.027 0.000 0.911 259 Q HN 0.643 nan 8.270 nan 0.000 0.438 260 K N 0.713 121.073 120.400 -0.067 0.000 2.097 260 K HA -0.137 4.183 4.320 -0.000 0.000 0.206 260 K C 1.752 178.320 176.600 -0.054 0.000 1.049 260 K CA 1.286 57.546 56.287 -0.044 0.000 0.933 260 K CB -0.769 31.713 32.500 -0.030 0.000 0.717 260 K HN 0.095 nan 8.250 nan 0.000 0.442 261 L N -1.033 120.140 121.223 -0.083 0.000 2.044 261 L HA 0.124 4.464 4.340 -0.000 0.000 0.205 261 L C 1.629 178.292 176.870 -0.345 0.000 1.075 261 L CA 1.744 56.454 54.840 -0.216 0.000 0.747 261 L CB -0.120 41.809 42.059 -0.217 0.000 0.903 261 L HN 0.527 nan 8.230 nan 0.000 0.435 262 Y N -0.872 119.421 120.300 -0.011 0.000 2.500 262 Y HA 0.551 5.101 4.550 -0.000 0.000 0.246 262 Y C 1.180 177.076 175.900 -0.007 0.000 1.146 262 Y CA -0.010 58.088 58.100 -0.002 0.000 1.230 262 Y CB -0.001 38.465 38.460 0.009 0.000 1.214 262 Y HN 0.167 nan 8.280 nan 0.000 0.526 263 G N 1.102 109.966 108.800 0.107 0.000 2.795 263 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.664 263 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.664 263 G C -0.436 174.508 174.900 0.073 0.000 1.381 263 G CA -0.877 44.265 45.100 0.069 0.000 0.853 263 G HN 0.124 nan 8.290 nan 0.000 0.545 264 K N 0.000 120.427 120.400 0.045 0.000 2.780 264 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 264 K CA 0.000 56.309 56.287 0.036 0.000 0.838 264 K CB 0.000 32.516 32.500 0.027 0.000 1.064 264 K HN 0.000 nan 8.250 nan 0.000 0.543