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 1kww_1_C DATA FIRST_RESID 73 DATA SEQUENCE AIEVKLANME AEINTLKSKL ELTNKLHAFS MGKKSGKKFF VTNHERMPFS DATA SEQUENCE KVKALcSELR GTVAIPRNAE ENKAIQEVAK TSAFLGITDE VTEGQFMYVT DATA SEQUENCE GGRLTYSNWK KDEPNDHGSG EDcVTIVDNG LWNDIScQAS HTAVcEFPA 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 73 A HA 0.000 nan 4.320 nan 0.000 0.244 73 A C 0.000 177.583 177.584 -0.002 0.000 1.274 73 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 73 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 74 I N 1.509 122.078 120.570 -0.002 0.000 2.132 74 I HA -0.342 3.828 4.170 0.000 0.000 0.238 74 I C 2.253 178.369 176.117 -0.002 0.000 1.012 74 I CA 2.850 64.149 61.300 -0.002 0.000 1.288 74 I CB -1.763 36.236 38.000 -0.001 0.000 0.997 74 I HN 0.614 nan 8.210 nan 0.000 0.402 75 E N 0.337 120.536 120.200 -0.002 0.000 2.077 75 E HA -0.142 4.208 4.350 0.000 0.000 0.193 75 E C 2.293 178.891 176.600 -0.002 0.000 0.989 75 E CA 1.036 57.435 56.400 -0.002 0.000 0.800 75 E CB -0.360 29.339 29.700 -0.002 0.000 0.746 75 E HN 0.348 nan 8.360 nan 0.000 0.452 76 V N 1.227 121.140 119.914 -0.002 0.000 2.295 76 V HA -0.283 3.837 4.120 0.000 0.000 0.246 76 V C 1.945 178.037 176.094 -0.003 0.000 1.049 76 V CA 1.948 64.246 62.300 -0.002 0.000 1.024 76 V CB -0.428 31.393 31.823 -0.002 0.000 0.648 76 V HN 0.230 nan 8.190 nan 0.000 0.447 77 K N -0.269 120.129 120.400 -0.002 0.000 2.097 77 K HA -0.186 4.134 4.320 0.000 0.000 0.206 77 K C 2.096 178.695 176.600 -0.003 0.000 1.049 77 K CA 1.331 57.617 56.287 -0.003 0.000 0.933 77 K CB -0.389 32.110 32.500 -0.002 0.000 0.717 77 K HN 0.234 nan 8.250 nan 0.000 0.442 78 L N 1.098 122.320 121.223 -0.003 0.000 2.056 78 L HA -0.114 4.226 4.340 0.000 0.000 0.207 78 L C 2.272 179.140 176.870 -0.003 0.000 1.078 78 L CA 1.620 56.459 54.840 -0.003 0.000 0.749 78 L CB -0.578 41.479 42.059 -0.002 0.000 0.901 78 L HN 0.142 nan 8.230 nan 0.000 0.433 79 A N -0.709 122.109 122.820 -0.003 0.000 1.930 79 A HA -0.250 4.070 4.320 0.000 0.000 0.217 79 A C 2.159 179.741 177.584 -0.004 0.000 1.175 79 A CA 1.773 53.808 52.037 -0.004 0.000 0.627 79 A CB -0.905 18.093 19.000 -0.003 0.000 0.815 79 A HN 0.592 nan 8.150 nan 0.000 0.443 80 N N -0.430 118.267 118.700 -0.004 0.000 2.084 80 N HA -0.128 4.612 4.740 0.000 0.000 0.190 80 N C 1.741 177.248 175.510 -0.005 0.000 1.030 80 N CA 2.071 55.119 53.050 -0.004 0.000 0.849 80 N CB -0.347 38.137 38.487 -0.004 0.000 1.012 80 N HN 0.474 nan 8.380 nan 0.000 0.423 81 M N 0.054 119.651 119.600 -0.004 0.000 2.279 81 M HA -0.139 4.341 4.480 0.000 0.000 0.264 81 M C 2.043 178.340 176.300 -0.005 0.000 1.062 81 M CA 1.276 56.573 55.300 -0.004 0.000 1.099 81 M CB -0.225 32.373 32.600 -0.004 0.000 1.394 81 M HN 0.349 nan 8.290 nan 0.000 0.426 82 E N 0.529 120.726 120.200 -0.005 0.000 2.106 82 E HA -0.173 4.177 4.350 0.000 0.000 0.192 82 E C 1.911 178.507 176.600 -0.006 0.000 0.984 82 E CA 1.270 57.667 56.400 -0.005 0.000 0.806 82 E CB 0.064 29.761 29.700 -0.005 0.000 0.750 82 E HN 0.484 nan 8.360 nan 0.000 0.458 83 A N 1.120 123.937 122.820 -0.006 0.000 1.930 83 A HA -0.147 4.173 4.320 0.000 0.000 0.217 83 A C 1.969 179.548 177.584 -0.008 0.000 1.175 83 A CA 1.165 53.198 52.037 -0.007 0.000 0.627 83 A CB -0.326 18.670 19.000 -0.007 0.000 0.815 83 A HN 0.215 nan 8.150 nan 0.000 0.443 84 E N 0.068 120.264 120.200 -0.007 0.000 2.106 84 E HA -0.135 4.215 4.350 0.000 0.000 0.192 84 E C 1.958 178.553 176.600 -0.009 0.000 0.984 84 E CA 1.050 57.445 56.400 -0.008 0.000 0.806 84 E CB -0.332 29.364 29.700 -0.006 0.000 0.750 84 E HN 0.736 nan 8.360 nan 0.000 0.458 85 I N 1.648 122.214 120.570 -0.008 0.000 2.252 85 I HA -0.233 3.937 4.170 0.000 0.000 0.245 85 I C 1.994 178.105 176.117 -0.011 0.000 1.102 85 I CA 0.714 62.009 61.300 -0.009 0.000 1.385 85 I CB -0.284 37.711 38.000 -0.007 0.000 1.064 85 I HN 0.015 nan 8.210 nan 0.000 0.414 86 N N 0.446 119.140 118.700 -0.010 0.000 2.166 86 N HA -0.127 4.613 4.740 0.000 0.000 0.186 86 N C 1.827 177.328 175.510 -0.014 0.000 1.019 86 N CA 1.650 54.693 53.050 -0.012 0.000 0.856 86 N CB -0.463 38.018 38.487 -0.011 0.000 0.993 86 N HN 0.320 nan 8.380 nan 0.000 0.426 87 T N 1.842 116.388 114.554 -0.013 0.000 2.746 87 T HA 0.004 4.354 4.350 0.000 0.000 0.267 87 T C 2.159 176.849 174.700 -0.018 0.000 1.039 87 T CA 0.581 62.672 62.100 -0.015 0.000 1.142 87 T CB -0.186 68.674 68.868 -0.013 0.000 0.866 87 T HN 0.143 nan 8.240 nan 0.000 0.444 88 L N 0.382 121.595 121.223 -0.016 0.000 2.083 88 L HA -0.087 4.253 4.340 0.000 0.000 0.209 88 L C 2.650 179.507 176.870 -0.023 0.000 1.083 88 L CA 1.306 56.136 54.840 -0.018 0.000 0.752 88 L CB -0.388 41.662 42.059 -0.015 0.000 0.899 88 L HN 0.236 nan 8.230 nan 0.000 0.433 89 K N -0.541 119.846 120.400 -0.021 0.000 2.026 89 K HA -0.123 4.197 4.320 0.000 0.000 0.208 89 K C 2.287 178.870 176.600 -0.029 0.000 1.048 89 K CA 1.609 57.883 56.287 -0.023 0.000 0.929 89 K CB -0.168 32.321 32.500 -0.018 0.000 0.713 89 K HN 0.159 nan 8.250 nan 0.000 0.439 90 S N 1.289 116.973 115.700 -0.027 0.000 2.356 90 S HA -0.129 4.341 4.470 0.000 0.000 0.223 90 S C 1.764 176.341 174.600 -0.038 0.000 1.032 90 S CA 1.294 59.476 58.200 -0.031 0.000 1.005 90 S CB -0.101 63.083 63.200 -0.026 0.000 0.867 90 S HN 0.273 nan 8.310 nan 0.000 0.449 91 K N 0.571 120.950 120.400 -0.035 0.000 2.057 91 K HA -0.060 4.260 4.320 0.000 0.000 0.207 91 K C 2.099 178.666 176.600 -0.056 0.000 1.049 91 K CA 1.018 57.280 56.287 -0.040 0.000 0.931 91 K CB -0.385 32.096 32.500 -0.031 0.000 0.714 91 K HN 0.189 nan 8.250 nan 0.000 0.440 92 L N 1.932 123.122 121.223 -0.056 0.000 2.141 92 L HA -0.143 4.197 4.340 0.000 0.000 0.209 92 L C 2.242 179.055 176.870 -0.094 0.000 1.094 92 L CA 1.717 56.511 54.840 -0.076 0.000 0.763 92 L CB -0.419 41.605 42.059 -0.058 0.000 0.908 92 L HN 0.190 nan 8.230 nan 0.000 0.437 93 E N -0.651 119.507 120.200 -0.071 0.000 2.110 93 E HA -0.231 4.119 4.350 0.000 0.000 0.193 93 E C 2.228 178.777 176.600 -0.085 0.000 0.988 93 E CA 1.325 57.683 56.400 -0.069 0.000 0.804 93 E CB -0.204 29.466 29.700 -0.048 0.000 0.745 93 E HN 0.598 nan 8.360 nan 0.000 0.458 94 L N 0.436 121.611 121.223 -0.081 0.000 2.056 94 L HA -0.153 4.187 4.340 0.000 0.000 0.207 94 L C 2.612 179.416 176.870 -0.109 0.000 1.078 94 L CA 1.608 56.398 54.840 -0.082 0.000 0.749 94 L CB -0.442 41.578 42.059 -0.064 0.000 0.901 94 L HN 0.256 nan 8.230 nan 0.000 0.433 95 T N -0.487 113.977 114.554 -0.149 0.000 2.684 95 T HA -0.219 4.131 4.350 0.000 0.000 0.267 95 T C 1.561 175.983 174.700 -0.463 0.000 1.036 95 T CA 1.945 63.879 62.100 -0.277 0.000 1.148 95 T CB -0.446 68.247 68.868 -0.290 0.000 0.863 95 T HN 0.434 nan 8.240 nan 0.000 0.436 96 N N 0.370 118.876 118.700 -0.323 0.000 2.120 96 N HA -0.074 4.666 4.740 0.000 0.000 0.188 96 N C 1.998 177.425 175.510 -0.138 0.000 1.024 96 N CA 0.893 53.793 53.050 -0.251 0.000 0.852 96 N CB -0.030 38.368 38.487 -0.149 0.000 1.003 96 N HN 0.386 nan 8.380 nan 0.000 0.424 97 K N 0.575 120.912 120.400 -0.105 0.000 2.026 97 K HA -0.123 4.197 4.320 0.000 0.000 0.208 97 K C 1.966 178.558 176.600 -0.013 0.000 1.048 97 K CA 0.810 57.056 56.287 -0.068 0.000 0.929 97 K CB -0.216 32.239 32.500 -0.075 0.000 0.713 97 K HN 0.089 nan 8.250 nan 0.000 0.439 98 L N 1.042 122.270 121.223 0.008 0.000 2.046 98 L HA -0.169 4.171 4.340 0.000 0.000 0.208 98 L C 1.957 178.975 176.870 0.246 0.000 1.077 98 L CA 1.839 56.752 54.840 0.120 0.000 0.747 98 L CB -0.534 41.599 42.059 0.124 0.000 0.896 98 L HN 0.260 nan 8.230 nan 0.000 0.432 99 H N -1.045 118.020 119.070 -0.009 0.000 2.357 99 H HA -0.041 4.515 4.556 -0.000 0.000 0.301 99 H C 2.135 177.410 175.328 -0.088 0.000 1.082 99 H CA 0.695 56.726 56.048 -0.028 0.000 1.342 99 H CB 0.029 29.768 29.762 -0.038 0.000 1.389 99 H HN 0.533 nan 8.280 nan 0.000 0.511 100 A N 1.479 124.280 122.820 -0.032 0.000 1.883 100 A HA -0.221 4.099 4.320 0.000 0.000 0.217 100 A C 2.173 179.591 177.584 -0.277 0.000 1.186 100 A CA 1.500 53.315 52.037 -0.370 0.000 0.624 100 A CB -0.966 17.755 19.000 -0.465 0.000 0.822 100 A HN 0.417 nan 8.150 nan 0.000 0.444 101 F N 2.068 121.888 119.950 -0.218 0.000 2.095 101 F HA -0.230 4.297 4.527 -0.000 0.000 0.298 101 F C 2.797 178.529 175.800 -0.112 0.000 1.104 101 F CA 2.198 60.107 58.000 -0.152 0.000 1.232 101 F CB -0.494 38.450 39.000 -0.092 0.000 0.987 101 F HN 0.321 nan 8.300 nan 0.000 0.475 102 S N -0.059 115.621 115.700 -0.034 0.000 2.419 102 S HA -0.223 4.247 4.470 0.000 0.000 0.233 102 S C 1.859 176.368 174.600 -0.152 0.000 1.016 102 S CA 1.351 59.476 58.200 -0.125 0.000 0.974 102 S CB -0.832 62.353 63.200 -0.026 0.000 0.786 102 S HN 0.541 nan 8.310 nan 0.000 0.492 103 M N 0.902 120.421 119.600 -0.135 0.000 2.618 103 M HA 0.227 4.707 4.480 0.000 0.000 0.240 103 M C 1.572 177.820 176.300 -0.086 0.000 1.123 103 M CA 0.608 55.866 55.300 -0.070 0.000 1.060 103 M CB -0.096 32.508 32.600 0.007 0.000 1.535 103 M HN 0.656 nan 8.290 nan 0.000 0.507 104 G N 1.119 109.797 108.800 -0.203 0.000 2.175 104 G HA2 -0.266 3.694 3.960 0.000 0.000 0.244 104 G HA3 -0.266 3.694 3.960 0.000 0.000 0.244 104 G C 0.145 174.949 174.900 -0.160 0.000 0.982 104 G CA 0.074 45.070 45.100 -0.173 0.000 0.641 104 G HN 0.421 nan 8.290 nan 0.000 0.527 105 K N 1.552 121.782 120.400 -0.282 0.000 2.466 105 K HA 0.283 4.603 4.320 0.000 0.000 0.278 105 K C 0.580 177.108 176.600 -0.120 0.000 1.048 105 K CA 0.330 56.440 56.287 -0.296 0.000 1.088 105 K CB 0.341 32.453 32.500 -0.646 0.000 0.884 105 K HN 0.120 nan 8.250 nan 0.000 0.478 106 K N 2.989 123.363 120.400 -0.044 0.000 2.118 106 K HA 0.188 4.508 4.320 0.000 0.000 0.267 106 K C -0.323 176.283 176.600 0.009 0.000 0.991 106 K CA -0.477 55.808 56.287 -0.004 0.000 0.916 106 K CB 1.379 33.885 32.500 0.010 0.000 1.041 106 K HN 0.642 nan 8.250 nan 0.000 0.455 107 S N 0.598 116.313 115.700 0.027 0.000 2.593 107 S HA 0.081 4.551 4.470 0.000 0.000 0.300 107 S C 1.258 175.867 174.600 0.015 0.000 1.267 107 S CA 0.930 59.143 58.200 0.022 0.000 1.065 107 S CB -0.126 63.089 63.200 0.025 0.000 0.807 107 S HN 0.832 nan 8.310 nan 0.000 0.499 108 G N 2.259 111.066 108.800 0.012 0.000 2.200 108 G HA2 -0.260 3.700 3.960 0.000 0.000 0.267 108 G HA3 -0.260 3.700 3.960 0.000 0.000 0.267 108 G C -0.082 174.825 174.900 0.012 0.000 0.993 108 G CA 0.398 45.505 45.100 0.012 0.000 0.701 108 G HN 0.523 nan 8.290 nan 0.000 0.524 109 K N 0.366 120.775 120.400 0.015 0.000 2.259 109 K HA 0.419 4.739 4.320 0.000 0.000 0.249 109 K C 0.673 177.278 176.600 0.008 0.000 0.942 109 K CA -0.755 55.536 56.287 0.007 0.000 0.816 109 K CB 1.771 34.278 32.500 0.012 0.000 1.155 109 K HN 0.568 nan 8.250 nan 0.000 0.428 110 K N 1.003 121.371 120.400 -0.053 0.000 2.219 110 K HA 0.386 4.706 4.320 0.000 0.000 0.258 110 K C -0.197 176.275 176.600 -0.214 0.000 1.008 110 K CA -0.356 55.863 56.287 -0.112 0.000 0.928 110 K CB 0.268 32.631 32.500 -0.229 0.000 0.983 110 K HN 0.487 nan 8.250 nan 0.000 0.484 111 F N -0.934 118.763 119.950 -0.422 0.000 2.576 111 F HA 0.628 5.155 4.527 0.000 0.000 0.313 111 F C -1.569 173.963 175.800 -0.448 0.000 1.078 111 F CA -1.505 56.233 58.000 -0.437 0.000 0.921 111 F CB 1.135 40.059 39.000 -0.126 0.000 1.232 111 F HN 0.282 nan 8.300 nan 0.000 0.459 112 F N 2.436 122.440 119.950 0.091 0.000 2.450 112 F HA 0.775 5.302 4.527 -0.000 0.000 0.332 112 F C -0.416 175.430 175.800 0.076 0.000 1.093 112 F CA -1.282 56.706 58.000 -0.020 0.000 1.003 112 F CB 1.952 40.952 39.000 0.000 0.000 1.151 112 F HN 0.422 nan 8.300 nan 0.000 0.474 113 V N 0.932 120.971 119.914 0.209 0.000 2.925 113 V HA 0.763 4.883 4.120 0.000 0.000 0.311 113 V C -0.517 175.625 176.094 0.080 0.000 1.104 113 V CA -0.686 61.723 62.300 0.182 0.000 0.954 113 V CB 2.226 34.195 31.823 0.243 0.000 1.022 113 V HN 0.841 nan 8.190 nan 0.000 0.427 114 T N 1.102 115.641 114.554 -0.024 0.000 2.900 114 T HA 0.387 4.737 4.350 0.000 0.000 0.303 114 T C -0.021 174.540 174.700 -0.231 0.000 1.142 114 T CA -0.346 61.665 62.100 -0.150 0.000 1.007 114 T CB 1.611 70.310 68.868 -0.282 0.000 1.156 114 T HN 0.884 nan 8.240 nan 0.000 0.490 115 N N 1.864 120.473 118.700 -0.151 0.000 2.203 115 N HA 0.087 4.827 4.740 0.000 0.000 0.207 115 N C 0.381 175.895 175.510 0.007 0.000 1.130 115 N CA -0.007 53.013 53.050 -0.050 0.000 0.861 115 N CB -0.380 38.120 38.487 0.021 0.000 1.005 115 N HN 0.818 nan 8.380 nan 0.000 0.507 116 H N -1.140 117.956 119.070 0.043 0.000 3.080 116 H HA -0.172 4.384 4.556 -0.000 0.000 0.254 116 H C -0.508 174.835 175.328 0.026 0.000 1.179 116 H CA 1.199 57.266 56.048 0.032 0.000 1.144 116 H CB -1.621 28.156 29.762 0.025 0.000 1.261 116 H HN 0.633 nan 8.280 nan 0.000 0.333 117 E N 1.083 121.333 120.200 0.084 0.000 2.301 117 E HA 0.368 4.718 4.350 0.000 0.000 0.275 117 E C 0.004 176.639 176.600 0.059 0.000 1.030 117 E CA -0.527 55.913 56.400 0.068 0.000 0.852 117 E CB 0.874 30.606 29.700 0.053 0.000 1.060 117 E HN 0.232 nan 8.360 nan 0.000 0.401 118 R N 4.377 124.904 120.500 0.044 0.000 2.393 118 R HA 0.483 4.823 4.340 0.000 0.000 0.310 118 R C -0.177 176.154 176.300 0.053 0.000 0.968 118 R CA -0.282 55.836 56.100 0.030 0.000 0.867 118 R CB 1.267 31.547 30.300 -0.033 0.000 1.124 118 R HN 0.566 nan 8.270 nan 0.000 0.450 119 M N 0.266 119.938 119.600 0.120 0.000 2.773 119 M HA 0.595 5.075 4.480 0.000 0.000 0.270 119 M C -2.943 173.538 176.300 0.301 0.000 1.238 119 M CA -2.606 52.782 55.300 0.146 0.000 0.832 119 M CB 2.300 34.963 32.600 0.105 0.000 1.672 119 M HN 0.135 nan 8.290 nan 0.000 0.480 120 P HA 0.139 nan 4.420 nan 0.000 0.272 120 P C -0.087 177.302 177.300 0.148 0.000 1.230 120 P CA -0.257 63.007 63.100 0.275 0.000 0.788 120 P CB 0.312 32.093 31.700 0.137 0.000 0.949 121 F N 2.340 122.077 119.950 -0.354 0.000 2.126 121 F HA -0.258 4.269 4.527 0.000 0.000 0.299 121 F C 2.199 177.822 175.800 -0.295 0.000 1.096 121 F CA 2.493 60.055 58.000 -0.730 0.000 1.255 121 F CB -0.831 37.537 39.000 -1.054 0.000 0.997 121 F HN 0.299 nan 8.300 nan 0.000 0.479 122 S N -0.239 115.339 115.700 -0.204 0.000 2.382 122 S HA -0.240 4.230 4.470 0.000 0.000 0.228 122 S C 2.006 176.471 174.600 -0.225 0.000 1.027 122 S CA 1.374 59.437 58.200 -0.228 0.000 0.991 122 S CB -0.711 62.444 63.200 -0.073 0.000 0.823 122 S HN 0.505 nan 8.310 nan 0.000 0.469 123 K N 0.700 121.020 120.400 -0.133 0.000 2.148 123 K HA 0.063 4.383 4.320 0.000 0.000 0.204 123 K C 2.134 178.662 176.600 -0.121 0.000 1.050 123 K CA 1.161 57.395 56.287 -0.088 0.000 0.942 123 K CB -0.448 32.041 32.500 -0.019 0.000 0.724 123 K HN 0.287 nan 8.250 nan 0.000 0.446 124 V N 2.019 121.834 119.914 -0.165 0.000 2.295 124 V HA -0.259 3.861 4.120 0.000 0.000 0.246 124 V C 2.092 178.030 176.094 -0.261 0.000 1.049 124 V CA 1.703 63.909 62.300 -0.157 0.000 1.024 124 V CB -0.390 31.370 31.823 -0.105 0.000 0.648 124 V HN 0.286 nan 8.190 nan 0.000 0.447 125 K N 0.295 120.412 120.400 -0.470 0.000 2.063 125 K HA -0.161 4.159 4.320 0.000 0.000 0.208 125 K C 2.320 178.781 176.600 -0.231 0.000 1.048 125 K CA 1.567 57.603 56.287 -0.418 0.000 0.928 125 K CB -0.445 31.726 32.500 -0.549 0.000 0.713 125 K HN 0.480 nan 8.250 nan 0.000 0.442 126 A N 1.431 124.137 122.820 -0.190 0.000 1.902 126 A HA -0.152 4.168 4.320 0.000 0.000 0.217 126 A C 2.090 179.627 177.584 -0.079 0.000 1.181 126 A CA 1.084 53.054 52.037 -0.111 0.000 0.623 126 A CB -0.475 18.473 19.000 -0.087 0.000 0.818 126 A HN 0.210 nan 8.150 nan 0.000 0.443 127 L N -0.024 121.153 121.223 -0.077 0.000 1.994 127 L HA -0.159 4.181 4.340 0.000 0.000 0.208 127 L C 2.495 179.346 176.870 -0.033 0.000 1.071 127 L CA 2.230 57.047 54.840 -0.038 0.000 0.745 127 L CB -1.053 40.990 42.059 -0.025 0.000 0.892 127 L HN 0.479 nan 8.230 nan 0.000 0.431 128 c N -1.065 117.491 118.600 -0.074 0.000 2.425 128 c HA -0.109 4.461 4.570 0.000 0.000 0.277 128 c C 2.884 176.928 174.090 -0.077 0.000 1.280 128 c CA 1.040 57.312 56.329 -0.095 0.000 1.744 128 c CB -1.227 41.179 42.510 -0.173 0.000 1.989 128 c HN 0.629 nan 8.230 nan 0.000 0.491 129 S N 0.516 116.169 115.700 -0.080 0.000 2.370 129 S HA -0.195 4.275 4.470 0.000 0.000 0.226 129 S C 1.754 176.347 174.600 -0.012 0.000 1.033 129 S CA 1.372 59.539 58.200 -0.054 0.000 1.011 129 S CB -0.377 62.785 63.200 -0.062 0.000 0.852 129 S HN 0.681 nan 8.310 nan 0.000 0.457 130 E N 0.784 120.981 120.200 -0.005 0.000 2.085 130 E HA -0.121 4.229 4.350 0.000 0.000 0.194 130 E C 1.553 178.184 176.600 0.052 0.000 0.994 130 E CA 0.959 57.370 56.400 0.018 0.000 0.801 130 E CB -0.278 29.432 29.700 0.016 0.000 0.743 130 E HN 0.456 nan 8.360 nan 0.000 0.453 131 L N 0.401 121.676 121.223 0.087 0.000 2.650 131 L HA 0.064 4.404 4.340 0.000 0.000 0.235 131 L C 0.073 177.098 176.870 0.259 0.000 1.149 131 L CA -0.062 54.886 54.840 0.180 0.000 0.887 131 L CB -0.105 42.130 42.059 0.293 0.000 1.021 131 L HN 0.066 nan 8.230 nan 0.000 0.441 132 R N -0.181 120.402 120.500 0.139 0.000 3.531 132 R HA -0.134 4.206 4.340 0.000 0.000 0.280 132 R C 0.224 176.595 176.300 0.117 0.000 1.130 132 R CA 0.757 56.928 56.100 0.119 0.000 0.757 132 R CB -2.620 27.756 30.300 0.128 0.000 1.218 132 R HN 0.504 nan 8.270 nan 0.000 0.454 133 G N -1.143 107.615 108.800 -0.071 0.000 3.211 133 G HA2 0.775 4.735 3.960 0.000 0.000 0.262 133 G HA3 0.775 4.735 3.960 0.000 0.000 0.262 133 G C -0.403 174.290 174.900 -0.346 0.000 1.352 133 G CA 0.315 45.112 45.100 -0.505 0.000 1.004 133 G HN 0.228 nan 8.290 nan 0.000 0.559 134 T N -3.145 111.168 114.554 -0.401 0.000 2.883 134 T HA 0.575 4.925 4.350 0.000 0.000 0.296 134 T C -0.499 174.081 174.700 -0.200 0.000 1.117 134 T CA -0.624 61.342 62.100 -0.223 0.000 1.006 134 T CB 1.445 70.227 68.868 -0.143 0.000 1.191 134 T HN 0.534 nan 8.240 nan 0.000 0.508 135 V N 1.949 121.793 119.914 -0.117 0.000 2.599 135 V HA 0.429 4.549 4.120 0.000 0.000 0.300 135 V C 1.395 177.478 176.094 -0.018 0.000 1.034 135 V CA -0.269 61.996 62.300 -0.057 0.000 1.115 135 V CB -0.167 31.661 31.823 0.009 0.000 0.934 135 V HN 1.263 nan 8.190 nan 0.000 0.485 136 A N 7.007 129.817 122.820 -0.017 0.000 2.584 136 A HA 0.311 4.631 4.320 0.000 0.000 0.239 136 A C -0.149 177.413 177.584 -0.036 0.000 1.043 136 A CA 0.504 52.538 52.037 -0.004 0.000 0.756 136 A CB -0.369 18.550 19.000 -0.133 0.000 0.963 136 A HN 0.752 nan 8.150 nan 0.000 0.511 137 I N 5.178 125.763 120.570 0.026 0.000 2.468 137 I HA 0.303 4.473 4.170 0.000 0.000 0.285 137 I C -2.322 173.832 176.117 0.062 0.000 1.039 137 I CA -2.008 59.311 61.300 0.031 0.000 1.074 137 I CB 2.700 40.736 38.000 0.060 0.000 1.228 137 I HN 0.505 nan 8.210 nan 0.000 0.436 138 P HA 0.280 nan 4.420 nan 0.000 0.286 138 P C -0.388 177.018 177.300 0.177 0.000 1.269 138 P CA -0.505 62.659 63.100 0.107 0.000 0.787 138 P CB 1.544 33.356 31.700 0.187 0.000 0.920 139 R N 2.287 122.793 120.500 0.010 0.000 2.334 139 R HA 0.178 4.518 4.340 0.000 0.000 0.212 139 R C 0.397 176.522 176.300 -0.293 0.000 0.897 139 R CA 0.255 56.349 56.100 -0.010 0.000 1.056 139 R CB -0.340 29.944 30.300 -0.026 0.000 1.046 139 R HN 0.677 nan 8.270 nan 0.000 0.513 140 N N -2.716 115.584 118.700 -0.667 0.000 3.179 140 N HA 0.219 4.959 4.740 0.000 0.000 0.250 140 N C 0.137 175.086 175.510 -0.935 0.000 1.507 140 N CA -0.106 52.361 53.050 -0.972 0.000 0.883 140 N CB 0.177 38.455 38.487 -0.347 0.000 1.435 140 N HN -0.213 nan 8.380 nan 0.000 0.532 141 A N -0.498 121.996 122.820 -0.543 0.000 1.978 141 A HA -0.198 4.122 4.320 0.000 0.000 0.220 141 A C 1.754 179.295 177.584 -0.072 0.000 1.170 141 A CA 1.937 53.886 52.037 -0.147 0.000 0.636 141 A CB -0.957 18.044 19.000 0.002 0.000 0.810 141 A HN 0.810 nan 8.150 nan 0.000 0.448 142 E N -0.087 120.067 120.200 -0.078 0.000 2.046 142 E HA -0.199 4.151 4.350 0.000 0.000 0.190 142 E C 1.847 178.465 176.600 0.030 0.000 0.982 142 E CA 1.230 57.625 56.400 -0.008 0.000 0.800 142 E CB -0.148 29.554 29.700 0.004 0.000 0.756 142 E HN 0.752 nan 8.360 nan 0.000 0.449 143 E N 0.277 120.489 120.200 0.020 0.000 2.150 143 E HA -0.186 4.164 4.350 0.000 0.000 0.193 143 E C 1.922 178.520 176.600 -0.004 0.000 0.985 143 E CA 0.992 57.464 56.400 0.120 0.000 0.814 143 E CB -0.142 29.650 29.700 0.153 0.000 0.752 143 E HN 0.202 nan 8.360 nan 0.000 0.466 144 N N 1.297 119.990 118.700 -0.010 0.000 2.120 144 N HA -0.190 4.550 4.740 0.000 0.000 0.188 144 N C 1.686 177.208 175.510 0.021 0.000 1.024 144 N CA 1.274 54.358 53.050 0.057 0.000 0.852 144 N CB 0.077 38.705 38.487 0.234 0.000 1.003 144 N HN -0.023 nan 8.380 nan 0.000 0.424 145 K N -0.281 120.138 120.400 0.032 0.000 2.062 145 K HA 0.006 4.326 4.320 0.000 0.000 0.205 145 K C 1.881 178.497 176.600 0.026 0.000 1.051 145 K CA 1.035 57.342 56.287 0.032 0.000 0.941 145 K CB -0.211 32.313 32.500 0.039 0.000 0.719 145 K HN 0.215 nan 8.250 nan 0.000 0.440 146 A N 1.537 124.388 122.820 0.052 0.000 1.883 146 A HA -0.174 4.146 4.320 0.000 0.000 0.217 146 A C 2.080 179.669 177.584 0.008 0.000 1.186 146 A CA 1.692 53.803 52.037 0.124 0.000 0.624 146 A CB -0.673 18.530 19.000 0.338 0.000 0.822 146 A HN 0.351 nan 8.150 nan 0.000 0.444 147 I N -0.747 119.655 120.570 -0.280 0.000 2.226 147 I HA -0.312 3.858 4.170 0.000 0.000 0.245 147 I C 2.827 178.844 176.117 -0.167 0.000 1.100 147 I CA 1.824 62.856 61.300 -0.447 0.000 1.374 147 I CB -0.449 37.177 38.000 -0.622 0.000 1.057 147 I HN 0.550 nan 8.210 nan 0.000 0.413 148 Q N 1.258 121.003 119.800 -0.093 0.000 2.061 148 Q HA -0.264 4.076 4.340 0.000 0.000 0.204 148 Q C 2.036 178.037 176.000 0.002 0.000 0.984 148 Q CA 1.942 57.727 55.803 -0.031 0.000 0.846 148 Q CB 0.000 28.739 28.738 0.002 0.000 0.902 148 Q HN 0.538 nan 8.270 nan 0.000 0.421 149 E N -0.563 119.649 120.200 0.020 0.000 2.110 149 E HA -0.157 4.193 4.350 0.000 0.000 0.193 149 E C 2.089 178.730 176.600 0.068 0.000 0.988 149 E CA 1.335 57.763 56.400 0.046 0.000 0.804 149 E CB 0.099 29.834 29.700 0.058 0.000 0.745 149 E HN 0.216 nan 8.360 nan 0.000 0.458 150 V N 1.355 121.311 119.914 0.069 0.000 2.307 150 V HA -0.239 3.881 4.120 0.000 0.000 0.245 150 V C 2.308 178.451 176.094 0.081 0.000 1.045 150 V CA 1.899 64.254 62.300 0.093 0.000 1.024 150 V CB -0.630 31.261 31.823 0.114 0.000 0.651 150 V HN 0.311 nan 8.190 nan 0.000 0.449 151 A N -1.441 121.400 122.820 0.035 0.000 1.872 151 A HA -0.176 4.144 4.320 0.000 0.000 0.214 151 A C 1.819 179.464 177.584 0.102 0.000 1.187 151 A CA 1.951 54.014 52.037 0.044 0.000 0.614 151 A CB -0.251 18.744 19.000 -0.009 0.000 0.826 151 A HN 0.566 nan 8.150 nan 0.000 0.442 152 K N -2.350 118.092 120.400 0.069 0.000 3.571 152 K HA -0.195 4.125 4.320 0.000 0.000 0.275 152 K C 0.512 177.137 176.600 0.042 0.000 1.034 152 K CA 1.692 58.015 56.287 0.060 0.000 1.116 152 K CB -2.180 30.367 32.500 0.079 0.000 1.386 152 K HN 0.776 nan 8.250 nan 0.000 0.466 153 T N -2.326 112.255 114.554 0.045 0.000 2.693 153 T HA 0.495 4.845 4.350 0.000 0.000 0.278 153 T C -0.039 174.670 174.700 0.016 0.000 0.994 153 T CA -0.369 61.750 62.100 0.032 0.000 1.033 153 T CB 1.642 70.534 68.868 0.040 0.000 1.342 153 T HN 0.162 nan 8.240 nan 0.000 0.538 154 S N 0.022 115.738 115.700 0.026 0.000 2.549 154 S HA 0.578 5.048 4.470 0.000 0.000 0.283 154 S C -0.024 174.557 174.600 -0.031 0.000 1.320 154 S CA -0.573 57.622 58.200 -0.007 0.000 1.058 154 S CB -0.185 63.054 63.200 0.066 0.000 0.882 154 S HN 1.375 nan 8.310 nan 0.000 0.498 155 A N 2.733 125.467 122.820 -0.143 0.000 2.486 155 A HA 0.699 5.019 4.320 0.000 0.000 0.300 155 A C -0.641 176.838 177.584 -0.175 0.000 1.048 155 A CA -0.944 51.017 52.037 -0.126 0.000 0.696 155 A CB 0.749 19.711 19.000 -0.064 0.000 1.278 155 A HN 0.763 nan 8.150 nan 0.000 0.405 156 F N 1.154 121.103 119.950 -0.001 0.000 2.459 156 F HA 0.388 4.915 4.527 -0.000 0.000 0.346 156 F C 0.523 176.287 175.800 -0.060 0.000 1.128 156 F CA 0.372 58.369 58.000 -0.005 0.000 1.268 156 F CB 0.690 39.836 39.000 0.243 0.000 1.161 156 F HN 0.341 nan 8.300 nan 0.000 0.583 157 L N 1.584 122.858 121.223 0.085 0.000 2.322 157 L HA 0.452 4.792 4.340 0.000 0.000 0.269 157 L C 0.834 177.748 176.870 0.073 0.000 1.012 157 L CA -0.951 53.839 54.840 -0.082 0.000 0.815 157 L CB 1.565 43.364 42.059 -0.433 0.000 1.295 157 L HN 0.721 nan 8.230 nan 0.000 0.438 158 G N 2.893 111.750 108.800 0.095 0.000 3.284 158 G HA2 0.407 4.367 3.960 0.000 0.000 0.251 158 G HA3 0.407 4.367 3.960 0.000 0.000 0.251 158 G C -0.150 174.856 174.900 0.177 0.000 0.913 158 G CA 0.108 45.332 45.100 0.206 0.000 1.947 158 G HN 0.343 nan 8.290 nan 0.000 0.635 159 I N 0.752 121.354 120.570 0.053 0.000 2.607 159 I HA 0.506 4.676 4.170 0.000 0.000 0.290 159 I C -0.286 175.847 176.117 0.027 0.000 1.129 159 I CA -0.713 60.614 61.300 0.044 0.000 1.042 159 I CB 2.812 40.778 38.000 -0.056 0.000 1.242 159 I HN 0.218 nan 8.210 nan 0.000 0.421 160 T N -0.050 114.557 114.554 0.089 0.000 2.853 160 T HA 0.337 4.687 4.350 0.000 0.000 0.311 160 T C -0.927 173.653 174.700 -0.201 0.000 1.307 160 T CA -0.755 61.338 62.100 -0.011 0.000 1.019 160 T CB 2.081 70.849 68.868 -0.168 0.000 1.264 160 T HN 0.660 nan 8.240 nan 0.000 0.497 161 D N -0.083 119.976 120.400 -0.569 0.000 2.643 161 D HA 0.171 4.811 4.640 0.000 0.000 0.244 161 D C 0.705 176.786 176.300 -0.365 0.000 1.257 161 D CA -0.421 53.148 54.000 -0.719 0.000 0.831 161 D CB 0.204 40.142 40.800 -1.437 0.000 1.043 161 D HN 0.767 nan 8.370 nan 0.000 0.488 162 E N -0.002 120.065 120.200 -0.222 0.000 2.118 162 E HA -0.123 4.227 4.350 0.000 0.000 0.195 162 E C 1.865 178.404 176.600 -0.101 0.000 0.992 162 E CA 1.049 57.371 56.400 -0.129 0.000 0.804 162 E CB 0.316 29.974 29.700 -0.070 0.000 0.741 162 E HN 0.155 nan 8.360 nan 0.000 0.458 163 V N 0.310 120.166 119.914 -0.097 0.000 2.323 163 V HA -0.101 4.019 4.120 0.000 0.000 0.244 163 V C 0.954 177.001 176.094 -0.079 0.000 1.041 163 V CA 1.366 63.624 62.300 -0.069 0.000 1.025 163 V CB 0.057 31.851 31.823 -0.049 0.000 0.656 163 V HN 0.140 nan 8.190 nan 0.000 0.451 164 T N 0.345 114.832 114.554 -0.110 0.000 2.965 164 T HA 0.308 4.658 4.350 0.000 0.000 0.306 164 T C -0.668 173.939 174.700 -0.155 0.000 0.991 164 T CA -0.407 61.630 62.100 -0.104 0.000 1.001 164 T CB 1.687 70.508 68.868 -0.077 0.000 0.984 164 T HN 0.288 nan 8.240 nan 0.000 0.446 165 E N 1.899 122.015 120.200 -0.140 0.000 2.652 165 E HA 0.287 4.637 4.350 0.000 0.000 0.255 165 E C 1.417 177.921 176.600 -0.159 0.000 0.952 165 E CA 1.804 58.105 56.400 -0.164 0.000 0.947 165 E CB -0.388 29.250 29.700 -0.104 0.000 0.912 165 E HN 0.941 nan 8.360 nan 0.000 0.489 166 G N 3.600 112.267 108.800 -0.223 0.000 2.234 166 G HA2 -0.323 3.637 3.960 0.000 0.000 0.235 166 G HA3 -0.323 3.637 3.960 0.000 0.000 0.235 166 G C 0.165 175.010 174.900 -0.091 0.000 0.997 166 G CA 0.337 45.368 45.100 -0.115 0.000 0.623 166 G HN 0.644 nan 8.290 nan 0.000 0.514 167 Q N 0.818 120.506 119.800 -0.187 0.000 2.466 167 Q HA 0.677 5.017 4.340 0.000 0.000 0.242 167 Q C -0.572 175.319 176.000 -0.181 0.000 1.046 167 Q CA -0.838 54.910 55.803 -0.091 0.000 0.841 167 Q CB -0.222 28.476 28.738 -0.066 0.000 1.193 167 Q HN 0.196 nan 8.270 nan 0.000 0.508 168 F N 3.920 123.885 119.950 0.025 0.000 2.456 168 F HA 0.370 4.897 4.527 -0.000 0.000 0.358 168 F C 0.412 176.180 175.800 -0.053 0.000 1.095 168 F CA 0.096 58.115 58.000 0.032 0.000 1.216 168 F CB 0.640 39.745 39.000 0.174 0.000 1.125 168 F HN 0.344 nan 8.300 nan 0.000 0.549 169 M N 3.283 122.901 119.600 0.031 0.000 2.644 169 M HA 0.344 4.824 4.480 0.000 0.000 0.304 169 M C -0.925 175.350 176.300 -0.040 0.000 1.215 169 M CA -1.015 54.256 55.300 -0.048 0.000 0.871 169 M CB 1.815 34.415 32.600 -0.000 0.000 1.740 169 M HN 0.424 nan 8.290 nan 0.000 0.464 170 Y N -0.002 120.365 120.300 0.111 0.000 2.336 170 Y HA 0.153 4.703 4.550 0.000 0.000 0.331 170 Y C 1.703 177.649 175.900 0.077 0.000 1.211 170 Y CA -0.608 57.547 58.100 0.092 0.000 1.346 170 Y CB 0.628 39.137 38.460 0.082 0.000 1.271 170 Y HN 0.535 nan 8.280 nan 0.000 0.538 171 V N -1.456 118.609 119.914 0.253 0.000 2.594 171 V HA -0.223 3.897 4.120 0.000 0.000 0.253 171 V C 1.560 177.731 176.094 0.128 0.000 1.069 171 V CA 2.061 64.465 62.300 0.174 0.000 1.082 171 V CB -1.354 30.576 31.823 0.178 0.000 0.680 171 V HN 0.973 nan 8.190 nan 0.000 0.469 172 T N -2.424 112.212 114.554 0.137 0.000 3.085 172 T HA 0.463 4.813 4.350 0.000 0.000 0.263 172 T C 1.058 175.816 174.700 0.096 0.000 1.127 172 T CA 0.661 62.806 62.100 0.075 0.000 1.103 172 T CB -0.325 68.551 68.868 0.015 0.000 0.921 172 T HN 1.887 nan 8.240 nan 0.000 0.510 173 G N -0.799 108.103 108.800 0.169 0.000 2.697 173 G HA2 0.481 4.441 3.960 0.000 0.000 0.684 173 G HA3 0.481 4.441 3.960 0.000 0.000 0.684 173 G C -0.036 175.010 174.900 0.242 0.000 1.274 173 G CA -0.506 44.690 45.100 0.159 0.000 0.806 173 G HN 1.760 nan 8.290 nan 0.000 0.644 174 G N 0.300 109.216 108.800 0.194 0.000 2.663 174 G HA2 0.287 4.248 3.960 0.000 0.000 0.686 174 G HA3 0.287 4.248 3.960 0.000 0.000 0.686 174 G C -0.153 174.854 174.900 0.178 0.000 1.288 174 G CA 0.072 45.300 45.100 0.213 0.000 0.836 174 G HN 1.113 nan 8.290 nan 0.000 0.584 175 R N -0.719 119.858 120.500 0.127 0.000 2.500 175 R HA 0.511 4.851 4.340 0.000 0.000 0.275 175 R C 0.407 176.700 176.300 -0.012 0.000 1.051 175 R CA -0.880 55.238 56.100 0.030 0.000 1.088 175 R CB 0.550 30.887 30.300 0.060 0.000 1.063 175 R HN 0.403 nan 8.270 nan 0.000 0.511 176 L N 1.472 122.601 121.223 -0.156 0.000 2.601 176 L HA -0.069 4.271 4.340 0.000 0.000 0.277 176 L C 1.215 178.180 176.870 0.159 0.000 1.219 176 L CA 1.296 56.063 54.840 -0.121 0.000 0.915 176 L CB 0.594 42.644 42.059 -0.016 0.000 1.160 176 L HN 0.741 nan 8.230 nan 0.000 0.494 177 T N 2.573 117.342 114.554 0.358 0.000 3.022 177 T HA 0.122 4.472 4.350 0.000 0.000 0.250 177 T C -0.550 174.325 174.700 0.293 0.000 1.060 177 T CA 0.331 62.607 62.100 0.293 0.000 1.013 177 T CB -0.033 69.015 68.868 0.300 0.000 0.982 177 T HN 0.454 nan 8.240 nan 0.000 0.508 178 Y N 1.618 122.019 120.300 0.167 0.000 2.519 178 Y HA 0.538 5.088 4.550 0.000 0.000 0.336 178 Y C -1.351 174.510 175.900 -0.064 0.000 1.089 178 Y CA -1.224 56.908 58.100 0.053 0.000 1.025 178 Y CB 1.497 40.010 38.460 0.089 0.000 1.318 178 Y HN 0.048 nan 8.280 nan 0.000 0.452 179 S N 3.187 118.113 115.700 -1.290 0.000 2.570 179 S HA 0.487 4.957 4.470 0.000 0.000 0.270 179 S C -1.641 171.738 174.600 -2.035 0.000 1.149 179 S CA -0.912 56.201 58.200 -1.812 0.000 0.837 179 S CB 1.840 64.418 63.200 -1.037 0.000 1.124 179 S HN 0.725 nan 8.310 nan 0.000 0.465 180 N N 0.080 117.221 118.700 -2.598 0.000 2.628 180 N HA 0.305 5.045 4.740 0.000 0.000 0.299 180 N C -1.694 173.142 175.510 -1.124 0.000 1.834 180 N CA -0.487 51.642 53.050 -1.535 0.000 0.871 180 N CB 0.130 37.906 38.487 -1.185 0.000 1.377 180 N HN 0.720 nan 8.380 nan 0.000 0.493 181 W N 1.773 122.637 121.300 -0.727 0.000 2.231 181 W HA 0.123 4.783 4.660 0.000 0.000 0.341 181 W C 1.253 177.645 176.519 -0.212 0.000 1.298 181 W CA -0.388 56.758 57.345 -0.332 0.000 1.266 181 W CB 0.594 29.898 29.460 -0.259 0.000 1.172 181 W HN 0.039 nan 8.180 nan 0.000 0.568 182 K N 3.130 123.643 120.400 0.189 0.000 2.219 182 K HA 0.045 4.365 4.320 0.000 0.000 0.258 182 K C 0.399 177.034 176.600 0.059 0.000 1.008 182 K CA -0.621 55.716 56.287 0.083 0.000 0.928 182 K CB 0.450 33.004 32.500 0.089 0.000 0.983 182 K HN 0.383 nan 8.250 nan 0.000 0.484 183 K N 2.164 122.573 120.400 0.016 0.000 2.511 183 K HA -0.151 4.169 4.320 0.000 0.000 0.280 183 K C -0.746 175.842 176.600 -0.019 0.000 1.008 183 K CA 0.876 57.159 56.287 -0.007 0.000 1.050 183 K CB 0.164 32.656 32.500 -0.013 0.000 0.889 183 K HN 0.721 nan 8.250 nan 0.000 0.484 184 D N 1.641 122.014 120.400 -0.044 0.000 3.041 184 D HA -0.150 4.490 4.640 0.000 0.000 0.220 184 D C -0.767 175.473 176.300 -0.100 0.000 1.157 184 D CA 1.175 55.136 54.000 -0.066 0.000 0.876 184 D CB -0.381 40.394 40.800 -0.042 0.000 1.107 184 D HN 0.596 nan 8.370 nan 0.000 0.422 185 E N 0.103 120.225 120.200 -0.130 0.000 2.244 185 E HA 0.434 4.784 4.350 0.000 0.000 0.266 185 E C -2.227 173.978 176.600 -0.658 0.000 0.914 185 E CA -1.594 54.670 56.400 -0.226 0.000 0.794 185 E CB 1.942 31.644 29.700 0.003 0.000 1.210 185 E HN 0.018 nan 8.360 nan 0.000 0.414 186 P HA 0.133 nan 4.420 nan 0.000 0.279 186 P C -0.058 177.065 177.300 -0.295 0.000 1.239 186 P CA -0.198 62.459 63.100 -0.738 0.000 0.789 186 P CB 0.761 31.826 31.700 -1.058 0.000 0.933 187 N N 0.770 119.403 118.700 -0.112 0.000 2.159 187 N HA -0.015 4.725 4.740 0.000 0.000 0.217 187 N C 0.070 175.599 175.510 0.032 0.000 1.223 187 N CA -0.187 52.845 53.050 -0.030 0.000 0.896 187 N CB -0.761 37.731 38.487 0.008 0.000 1.064 187 N HN 0.308 nan 8.380 nan 0.000 0.518 188 D N 1.121 121.555 120.400 0.058 0.000 2.704 188 D HA -0.282 4.358 4.640 0.000 0.000 0.232 188 D C -0.513 175.825 176.300 0.063 0.000 1.183 188 D CA 0.635 54.673 54.000 0.063 0.000 0.647 188 D CB -1.537 39.275 40.800 0.020 0.000 1.013 188 D HN 0.491 nan 8.370 nan 0.000 0.415 189 H N 0.102 119.179 119.070 0.012 0.000 2.897 189 H HA 0.343 4.899 4.556 0.000 0.000 0.347 189 H C 1.671 177.008 175.328 0.014 0.000 1.068 189 H CA 1.630 57.683 56.048 0.010 0.000 1.426 189 H CB 0.396 30.166 29.762 0.013 0.000 1.410 189 H HN 0.518 nan 8.280 nan 0.000 0.597 190 G N 3.171 111.545 108.800 -0.711 0.000 2.651 190 G HA2 -0.436 3.524 3.960 0.000 0.000 0.315 190 G HA3 -0.436 3.524 3.960 0.000 0.000 0.315 190 G C 1.293 176.101 174.900 -0.153 0.000 1.258 190 G CA 1.651 46.499 45.100 -0.420 0.000 1.002 190 G HN 0.896 nan 8.290 nan 0.000 0.551 191 S N 0.721 116.380 115.700 -0.068 0.000 2.500 191 S HA 0.385 4.855 4.470 0.000 0.000 0.239 191 S C 1.542 176.134 174.600 -0.012 0.000 0.989 191 S CA 1.254 59.437 58.200 -0.027 0.000 0.951 191 S CB -0.396 62.804 63.200 0.000 0.000 0.759 191 S HN 2.737 nan 8.310 nan 0.000 0.523 192 G N -0.069 108.730 108.800 -0.001 0.000 2.627 192 G HA2 0.211 4.171 3.960 0.000 0.000 0.680 192 G HA3 0.211 4.171 3.960 0.000 0.000 0.680 192 G C -1.559 173.373 174.900 0.053 0.000 1.341 192 G CA -1.062 44.046 45.100 0.015 0.000 0.835 192 G HN 0.250 nan 8.290 nan 0.000 0.643 193 E N 0.787 121.026 120.200 0.064 0.000 2.302 193 E HA 0.401 4.751 4.350 0.000 0.000 0.263 193 E C -0.860 175.801 176.600 0.102 0.000 0.897 193 E CA -0.759 55.702 56.400 0.102 0.000 0.809 193 E CB 1.813 31.596 29.700 0.139 0.000 1.270 193 E HN 0.344 nan 8.360 nan 0.000 0.410 194 D N 0.946 121.379 120.400 0.055 0.000 2.433 194 D HA 0.121 4.761 4.640 0.000 0.000 0.211 194 D C -0.014 176.290 176.300 0.006 0.000 1.114 194 D CA 0.187 54.181 54.000 -0.010 0.000 0.837 194 D CB 0.448 41.195 40.800 -0.088 0.000 0.984 194 D HN 0.247 nan 8.370 nan 0.000 0.505 195 c N 0.000 118.612 118.600 0.019 0.000 2.423 195 c HA 0.743 5.313 4.570 0.000 0.000 0.378 195 c C 0.118 174.271 174.090 0.106 0.000 1.244 195 c CA -0.658 55.601 56.329 -0.117 0.000 1.978 195 c CB 2.124 44.408 42.510 -0.377 0.000 2.252 195 c HN -0.097 nan 8.230 nan 0.000 0.526 196 V N 1.216 121.141 119.914 0.019 0.000 2.709 196 V HA 0.704 4.824 4.120 0.000 0.000 0.308 196 V C -0.142 175.892 176.094 -0.100 0.000 1.062 196 V CA -0.275 62.008 62.300 -0.028 0.000 0.901 196 V CB 2.131 33.821 31.823 -0.223 0.000 1.003 196 V HN 1.050 nan 8.190 nan 0.000 0.425 197 T N 1.741 116.165 114.554 -0.217 0.000 2.876 197 T HA 0.718 5.068 4.350 0.000 0.000 0.289 197 T C -0.631 173.878 174.700 -0.318 0.000 1.014 197 T CA -0.490 61.399 62.100 -0.351 0.000 0.986 197 T CB 1.897 70.397 68.868 -0.613 0.000 1.021 197 T HN 0.635 nan 8.240 nan 0.000 0.458 198 I N 4.305 124.685 120.570 -0.316 0.000 2.342 198 I HA 0.536 4.706 4.170 0.000 0.000 0.291 198 I C 0.282 176.335 176.117 -0.106 0.000 1.010 198 I CA -0.831 60.349 61.300 -0.200 0.000 1.308 198 I CB 0.628 38.505 38.000 -0.207 0.000 1.400 198 I HN 0.770 nan 8.210 nan 0.000 0.488 199 V N 4.086 123.985 119.914 -0.025 0.000 3.463 199 V HA 0.398 4.518 4.120 0.000 0.000 0.302 199 V C 0.564 176.660 176.094 0.003 0.000 1.097 199 V CA -0.525 61.764 62.300 -0.019 0.000 1.003 199 V CB 0.975 32.797 31.823 -0.002 0.000 1.229 199 V HN 0.686 nan 8.190 nan 0.000 0.444 200 D N 1.492 121.895 120.400 0.006 0.000 2.488 200 D HA 0.048 4.688 4.640 0.000 0.000 0.260 200 D C 0.304 176.613 176.300 0.016 0.000 1.273 200 D CA 0.591 54.597 54.000 0.011 0.000 0.912 200 D CB -0.353 40.453 40.800 0.011 0.000 0.982 200 D HN 0.636 nan 8.370 nan 0.000 0.492 201 N N -1.261 117.452 118.700 0.023 0.000 2.008 201 N HA 0.050 4.790 4.740 0.000 0.000 0.228 201 N C 1.407 176.938 175.510 0.035 0.000 1.375 201 N CA 0.565 53.629 53.050 0.024 0.000 0.856 201 N CB 2.023 40.522 38.487 0.020 0.000 1.096 201 N HN 0.267 nan 8.380 nan 0.000 0.489 202 G N 1.576 110.408 108.800 0.053 0.000 2.258 202 G HA2 -0.242 3.718 3.960 0.000 0.000 0.233 202 G HA3 -0.242 3.718 3.960 0.000 0.000 0.233 202 G C 0.115 175.106 174.900 0.152 0.000 1.006 202 G CA 0.093 45.245 45.100 0.087 0.000 0.620 202 G HN 0.162 nan 8.290 nan 0.000 0.511 203 L N -0.177 121.106 121.223 0.100 0.000 2.474 203 L HA 0.490 4.830 4.340 0.000 0.000 0.259 203 L C 0.636 177.683 176.870 0.295 0.000 1.232 203 L CA -0.509 54.385 54.840 0.091 0.000 0.821 203 L CB 0.205 42.286 42.059 0.037 0.000 1.108 203 L HN 0.188 nan 8.230 nan 0.000 0.495 204 W N 0.605 121.822 121.300 -0.138 0.000 2.627 204 W HA 0.449 5.109 4.660 0.000 0.000 0.339 204 W C -0.285 176.279 176.519 0.075 0.000 1.058 204 W CA -1.019 56.222 57.345 -0.175 0.000 1.223 204 W CB 0.790 29.888 29.460 -0.603 0.000 1.389 204 W HN 0.290 nan 8.180 nan 0.000 0.541 205 N N 1.721 120.599 118.700 0.297 0.000 2.336 205 N HA 0.187 4.927 4.740 0.000 0.000 0.290 205 N C -1.389 174.265 175.510 0.239 0.000 1.058 205 N CA -0.483 52.726 53.050 0.266 0.000 0.865 205 N CB 1.309 39.854 38.487 0.098 0.000 1.581 205 N HN 0.343 nan 8.380 nan 0.000 0.480 206 D N 2.396 122.950 120.400 0.257 0.000 2.345 206 D HA 0.395 5.035 4.640 0.000 0.000 0.247 206 D C -0.223 176.159 176.300 0.137 0.000 1.108 206 D CA -0.038 54.089 54.000 0.211 0.000 0.894 206 D CB 1.199 42.126 40.800 0.212 0.000 1.203 206 D HN 0.461 nan 8.370 nan 0.000 0.430 207 I N -0.290 120.365 120.570 0.141 0.000 3.195 207 I HA 0.245 4.415 4.170 0.000 0.000 0.313 207 I C -0.721 175.507 176.117 0.185 0.000 1.237 207 I CA -0.725 60.656 61.300 0.135 0.000 0.963 207 I CB 2.234 40.268 38.000 0.057 0.000 1.278 207 I HN 0.441 nan 8.210 nan 0.000 0.460 208 S N 2.227 118.043 115.700 0.193 0.000 2.537 208 S HA 0.033 4.503 4.470 0.000 0.000 0.286 208 S C 1.151 175.906 174.600 0.259 0.000 1.299 208 S CA -0.096 58.215 58.200 0.184 0.000 1.067 208 S CB 0.149 63.447 63.200 0.163 0.000 0.864 208 S HN 0.733 nan 8.310 nan 0.000 0.494 209 c N 4.184 122.870 118.600 0.143 0.000 2.437 209 c HA 0.014 4.584 4.570 0.000 0.000 0.283 209 c C 2.403 176.596 174.090 0.172 0.000 1.424 209 c CA 0.185 56.556 56.329 0.070 0.000 1.782 209 c CB -1.382 41.113 42.510 -0.025 0.000 1.833 209 c HN 0.861 nan 8.230 nan 0.000 0.532 210 Q N 0.811 120.719 119.800 0.179 0.000 2.432 210 Q HA 0.299 4.639 4.340 0.000 0.000 0.205 210 Q C 1.015 177.143 176.000 0.214 0.000 0.945 210 Q CA 0.382 56.283 55.803 0.163 0.000 0.924 210 Q CB -0.253 28.549 28.738 0.107 0.000 1.016 210 Q HN 0.668 nan 8.270 nan 0.000 0.503 211 A N 0.086 123.089 122.820 0.306 0.000 2.386 211 A HA 0.435 4.755 4.320 0.000 0.000 0.248 211 A C -0.086 177.678 177.584 0.300 0.000 1.082 211 A CA -0.335 51.856 52.037 0.256 0.000 0.789 211 A CB 0.558 19.730 19.000 0.287 0.000 1.025 211 A HN 0.126 nan 8.150 nan 0.000 0.490 212 S N 1.891 117.596 115.700 0.007 0.000 2.422 212 S HA 0.479 4.949 4.470 0.000 0.000 0.298 212 S C -0.373 173.960 174.600 -0.445 0.000 1.118 212 S CA -0.387 57.792 58.200 -0.035 0.000 1.083 212 S CB -0.046 63.135 63.200 -0.032 0.000 0.971 212 S HN 0.698 nan 8.310 nan 0.000 0.478 213 H N 0.671 119.663 119.070 -0.130 0.000 2.855 213 H HA 0.345 4.901 4.556 0.000 0.000 0.363 213 H C -0.068 175.192 175.328 -0.113 0.000 1.185 213 H CA -0.676 55.169 56.048 -0.338 0.000 1.174 213 H CB 1.312 30.496 29.762 -0.962 0.000 1.857 213 H HN 0.368 nan 8.280 nan 0.000 0.565 214 T N 1.381 115.949 114.554 0.023 0.000 2.902 214 T HA 0.210 4.560 4.350 0.000 0.000 0.301 214 T C 0.437 175.191 174.700 0.090 0.000 1.012 214 T CA -0.220 61.911 62.100 0.051 0.000 1.151 214 T CB 0.085 68.976 68.868 0.039 0.000 0.946 214 T HN 0.549 nan 8.240 nan 0.000 0.542 215 A N 3.745 126.615 122.820 0.084 0.000 2.354 215 A HA 0.551 4.871 4.320 0.000 0.000 0.281 215 A C -0.205 177.394 177.584 0.026 0.000 1.174 215 A CA -0.542 51.544 52.037 0.083 0.000 0.828 215 A CB 0.204 19.239 19.000 0.059 0.000 1.099 215 A HN 0.689 nan 8.150 nan 0.000 0.516 216 V N 3.141 123.070 119.914 0.026 0.000 2.482 216 V HA 0.267 4.387 4.120 0.000 0.000 0.295 216 V C -0.247 175.839 176.094 -0.014 0.000 1.026 216 V CA -0.661 61.639 62.300 -0.000 0.000 0.856 216 V CB 1.079 32.884 31.823 -0.030 0.000 1.001 216 V HN 1.017 nan 8.190 nan 0.000 0.424 217 c N 3.666 122.246 118.600 -0.033 0.000 2.365 217 c HA 0.696 5.266 4.570 0.000 0.000 0.349 217 c C 0.288 174.220 174.090 -0.264 0.000 1.191 217 c CA -0.578 55.637 56.329 -0.190 0.000 2.114 217 c CB 1.112 43.466 42.510 -0.260 0.000 2.367 217 c HN 0.970 nan 8.230 nan 0.000 0.530 218 E N 0.747 120.662 120.200 -0.474 0.000 2.212 218 E HA 0.686 5.036 4.350 0.000 0.000 0.268 218 E C -1.808 174.223 176.600 -0.949 0.000 0.902 218 E CA -0.312 55.817 56.400 -0.453 0.000 0.779 218 E CB 0.980 30.640 29.700 -0.066 0.000 1.172 218 E HN 0.551 nan 8.360 nan 0.000 0.409 219 F N 2.729 122.379 119.950 -0.501 0.000 2.576 219 F HA 0.422 4.949 4.527 0.001 0.000 0.313 219 F C -2.154 173.511 175.800 -0.225 0.000 1.078 219 F CA -2.332 55.439 58.000 -0.381 0.000 0.921 219 F CB 1.770 40.421 39.000 -0.583 0.000 1.232 219 F HN 0.366 nan 8.300 nan 0.000 0.459 220 P HA 0.112 nan 4.420 nan 0.000 0.266 220 P C -0.491 176.871 177.300 0.103 0.000 1.193 220 P CA -0.001 63.132 63.100 0.055 0.000 0.770 220 P CB 0.450 32.187 31.700 0.061 0.000 0.836 221 A N 0.000 122.848 122.820 0.047 0.000 2.254 221 A HA 0.000 4.320 4.320 0.000 0.000 0.244 221 A CA 0.000 52.067 52.037 0.050 0.000 0.836 221 A CB 0.000 19.010 19.000 0.016 0.000 0.831 221 A HN 0.000 nan 8.150 nan 0.000 0.486