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 1kx1_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 -0.001 0.000 1.274 73 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 73 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 74 I N 1.115 121.685 120.570 -0.001 0.000 2.181 74 I HA -0.311 3.858 4.170 -0.001 0.000 0.247 74 I C 2.384 178.500 176.117 -0.001 0.000 1.081 74 I CA 1.679 62.979 61.300 -0.001 0.000 1.340 74 I CB -0.073 37.926 38.000 -0.001 0.000 1.036 74 I HN 0.705 nan 8.210 nan 0.000 0.417 75 E N 0.599 120.798 120.200 -0.001 0.000 2.085 75 E HA -0.174 4.175 4.350 -0.001 0.000 0.194 75 E C 2.396 178.995 176.600 -0.001 0.000 0.994 75 E CA 1.359 57.759 56.400 -0.001 0.000 0.801 75 E CB -0.481 29.219 29.700 -0.001 0.000 0.743 75 E HN 0.417 nan 8.360 nan 0.000 0.453 76 V N 2.000 121.913 119.914 -0.001 0.000 2.221 76 V HA -0.258 3.862 4.120 -0.001 0.000 0.242 76 V C 2.318 178.412 176.094 -0.002 0.000 1.041 76 V CA 1.839 64.138 62.300 -0.001 0.000 0.995 76 V CB -0.596 31.226 31.823 -0.001 0.000 0.635 76 V HN 0.206 nan 8.190 nan 0.000 0.448 77 K N -0.187 120.212 120.400 -0.001 0.000 2.090 77 K HA -0.311 4.008 4.320 -0.001 0.000 0.218 77 K C 2.034 178.633 176.600 -0.001 0.000 1.055 77 K CA 2.021 58.307 56.287 -0.001 0.000 0.941 77 K CB -0.806 31.693 32.500 -0.001 0.000 0.722 77 K HN 0.179 nan 8.250 nan 0.000 0.458 78 L N 0.737 121.959 121.223 -0.001 0.000 1.997 78 L HA -0.257 4.083 4.340 -0.001 0.000 0.216 78 L C 2.600 179.469 176.870 -0.002 0.000 1.074 78 L CA 2.223 57.062 54.840 -0.001 0.000 0.763 78 L CB -1.114 40.944 42.059 -0.001 0.000 0.890 78 L HN 0.280 nan 8.230 nan 0.000 0.434 79 A N -0.680 122.139 122.820 -0.002 0.000 1.908 79 A HA -0.234 4.086 4.320 -0.001 0.000 0.218 79 A C 2.133 179.716 177.584 -0.002 0.000 1.181 79 A CA 1.960 53.996 52.037 -0.002 0.000 0.627 79 A CB -0.682 18.317 19.000 -0.002 0.000 0.818 79 A HN 0.562 nan 8.150 nan 0.000 0.445 80 N N -0.344 118.355 118.700 -0.002 0.000 2.120 80 N HA -0.116 4.623 4.740 -0.001 0.000 0.188 80 N C 1.713 177.222 175.510 -0.002 0.000 1.024 80 N CA 1.699 54.748 53.050 -0.002 0.000 0.852 80 N CB -0.418 38.068 38.487 -0.002 0.000 1.003 80 N HN 0.564 nan 8.380 nan 0.000 0.424 81 M N 0.563 120.162 119.600 -0.002 0.000 2.254 81 M HA -0.053 4.426 4.480 -0.001 0.000 0.265 81 M C 1.940 178.239 176.300 -0.002 0.000 1.066 81 M CA 0.883 56.182 55.300 -0.002 0.000 1.123 81 M CB -0.073 32.526 32.600 -0.002 0.000 1.388 81 M HN 0.125 nan 8.290 nan 0.000 0.425 82 E N 0.515 120.713 120.200 -0.002 0.000 2.347 82 E HA -0.122 4.227 4.350 -0.001 0.000 0.196 82 E C 1.695 178.293 176.600 -0.003 0.000 1.008 82 E CA 0.890 57.288 56.400 -0.002 0.000 0.852 82 E CB 0.227 29.925 29.700 -0.002 0.000 0.783 82 E HN 0.479 nan 8.360 nan 0.000 0.505 83 A N 1.100 123.918 122.820 -0.003 0.000 1.878 83 A HA -0.065 4.254 4.320 -0.001 0.000 0.213 83 A C 1.924 179.505 177.584 -0.004 0.000 1.192 83 A CA 0.600 52.635 52.037 -0.004 0.000 0.619 83 A CB -0.182 18.816 19.000 -0.004 0.000 0.837 83 A HN 0.138 nan 8.150 nan 0.000 0.446 84 E N 0.172 120.370 120.200 -0.003 0.000 2.267 84 E HA -0.155 4.194 4.350 -0.001 0.000 0.197 84 E C 1.860 178.458 176.600 -0.003 0.000 0.998 84 E CA 0.769 57.167 56.400 -0.003 0.000 0.830 84 E CB -0.236 29.462 29.700 -0.003 0.000 0.751 84 E HN 0.541 nan 8.360 nan 0.000 0.491 85 I N 1.186 121.755 120.570 -0.003 0.000 2.206 85 I HA -0.199 3.971 4.170 -0.001 0.000 0.239 85 I C 1.913 178.028 176.117 -0.004 0.000 1.078 85 I CA 0.931 62.229 61.300 -0.003 0.000 1.367 85 I CB -1.410 36.588 38.000 -0.002 0.000 1.078 85 I HN 0.118 nan 8.210 nan 0.000 0.413 86 N N 0.180 118.878 118.700 -0.004 0.000 2.094 86 N HA -0.192 4.548 4.740 -0.001 0.000 0.191 86 N C 1.703 177.210 175.510 -0.006 0.000 1.023 86 N CA 1.912 54.959 53.050 -0.005 0.000 0.857 86 N CB -0.140 38.344 38.487 -0.005 0.000 1.013 86 N HN 0.339 nan 8.380 nan 0.000 0.426 87 T N 1.237 115.788 114.554 -0.006 0.000 2.684 87 T HA -0.089 4.260 4.350 -0.001 0.000 0.267 87 T C 1.873 176.569 174.700 -0.007 0.000 1.036 87 T CA 0.836 62.931 62.100 -0.007 0.000 1.148 87 T CB -0.184 68.680 68.868 -0.007 0.000 0.863 87 T HN 0.032 nan 8.240 nan 0.000 0.436 88 L N 0.980 122.200 121.223 -0.005 0.000 1.994 88 L HA -0.029 4.311 4.340 -0.001 0.000 0.208 88 L C 2.389 179.256 176.870 -0.005 0.000 1.071 88 L CA 1.759 56.596 54.840 -0.005 0.000 0.745 88 L CB -0.603 41.454 42.059 -0.003 0.000 0.892 88 L HN 0.173 nan 8.230 nan 0.000 0.431 89 K N -1.343 119.054 120.400 -0.005 0.000 2.113 89 K HA -0.194 4.126 4.320 -0.001 0.000 0.208 89 K C 2.405 179.001 176.600 -0.007 0.000 1.047 89 K CA 1.605 57.889 56.287 -0.005 0.000 0.928 89 K CB -0.354 32.144 32.500 -0.005 0.000 0.716 89 K HN 0.202 nan 8.250 nan 0.000 0.446 90 S N 0.549 116.244 115.700 -0.008 0.000 2.395 90 S HA -0.059 4.410 4.470 -0.001 0.000 0.225 90 S C 1.648 176.240 174.600 -0.013 0.000 1.027 90 S CA 1.000 59.193 58.200 -0.011 0.000 0.965 90 S CB 0.121 63.313 63.200 -0.012 0.000 0.812 90 S HN 0.185 nan 8.310 nan 0.000 0.482 91 K N 0.584 120.978 120.400 -0.011 0.000 1.984 91 K HA -0.042 4.278 4.320 -0.001 0.000 0.209 91 K C 2.068 178.663 176.600 -0.009 0.000 1.046 91 K CA 1.402 57.682 56.287 -0.011 0.000 0.934 91 K CB -0.589 31.906 32.500 -0.008 0.000 0.717 91 K HN 0.272 nan 8.250 nan 0.000 0.438 92 L N 2.173 123.393 121.223 -0.006 0.000 2.129 92 L HA -0.220 4.119 4.340 -0.001 0.000 0.212 92 L C 2.415 179.281 176.870 -0.006 0.000 1.087 92 L CA 1.735 56.573 54.840 -0.003 0.000 0.757 92 L CB -0.333 41.724 42.059 -0.003 0.000 0.896 92 L HN 0.248 nan 8.230 nan 0.000 0.434 93 E N -0.525 119.670 120.200 -0.010 0.000 2.072 93 E HA -0.222 4.128 4.350 -0.001 0.000 0.191 93 E C 2.115 178.705 176.600 -0.017 0.000 0.985 93 E CA 1.279 57.672 56.400 -0.013 0.000 0.801 93 E CB -0.251 29.441 29.700 -0.013 0.000 0.750 93 E HN 0.473 nan 8.360 nan 0.000 0.452 94 L N 1.280 122.492 121.223 -0.019 0.000 2.046 94 L HA -0.128 4.212 4.340 -0.001 0.000 0.208 94 L C 2.273 179.133 176.870 -0.018 0.000 1.077 94 L CA 1.951 56.775 54.840 -0.027 0.000 0.747 94 L CB -1.320 40.721 42.059 -0.030 0.000 0.896 94 L HN 0.176 nan 8.230 nan 0.000 0.432 95 T N 0.051 114.602 114.554 -0.005 0.000 2.737 95 T HA -0.210 4.139 4.350 -0.001 0.000 0.269 95 T C 1.655 176.378 174.700 0.039 0.000 1.040 95 T CA 1.935 64.043 62.100 0.014 0.000 1.142 95 T CB -0.301 68.578 68.868 0.018 0.000 0.861 95 T HN 0.488 nan 8.240 nan 0.000 0.456 96 N N 0.029 118.739 118.700 0.017 0.000 2.300 96 N HA 0.031 4.770 4.740 -0.001 0.000 0.179 96 N C 1.906 177.419 175.510 0.004 0.000 1.016 96 N CA 0.500 53.556 53.050 0.009 0.000 0.876 96 N CB 0.102 38.571 38.487 -0.030 0.000 0.979 96 N HN 0.304 nan 8.380 nan 0.000 0.432 97 K N 0.585 120.977 120.400 -0.013 0.000 2.283 97 K HA -0.083 4.236 4.320 -0.001 0.000 0.202 97 K C 1.574 178.164 176.600 -0.017 0.000 1.048 97 K CA 0.621 56.890 56.287 -0.030 0.000 0.948 97 K CB 0.036 32.504 32.500 -0.053 0.000 0.742 97 K HN 0.139 nan 8.250 nan 0.000 0.458 98 L N 0.193 121.417 121.223 0.002 0.000 2.375 98 L HA -0.018 4.321 4.340 -0.001 0.000 0.215 98 L C 2.138 179.060 176.870 0.086 0.000 1.108 98 L CA 1.364 56.221 54.840 0.027 0.000 0.830 98 L CB -0.320 41.734 42.059 -0.008 0.000 0.959 98 L HN 0.177 nan 8.230 nan 0.000 0.457 99 H N -0.242 118.809 119.070 -0.032 0.000 2.403 99 H HA 0.104 4.660 4.556 -0.000 0.000 0.298 99 H C 1.913 177.173 175.328 -0.113 0.000 1.059 99 H CA 1.226 57.243 56.048 -0.052 0.000 1.363 99 H CB 0.264 29.990 29.762 -0.060 0.000 1.410 99 H HN 0.402 nan 8.280 nan 0.000 0.528 100 A N 0.547 123.386 122.820 0.031 0.000 1.855 100 A HA -0.146 4.174 4.320 -0.001 0.000 0.215 100 A C 2.368 179.788 177.584 -0.273 0.000 1.191 100 A CA 1.189 53.034 52.037 -0.319 0.000 0.613 100 A CB -1.294 17.449 19.000 -0.428 0.000 0.829 100 A HN 0.406 nan 8.150 nan 0.000 0.442 101 F N 1.266 121.071 119.950 -0.242 0.000 2.120 101 F HA -0.221 4.305 4.527 -0.001 0.000 0.300 101 F C 2.801 178.514 175.800 -0.145 0.000 1.095 101 F CA 1.832 59.724 58.000 -0.180 0.000 1.249 101 F CB -0.418 38.511 39.000 -0.118 0.000 0.995 101 F HN 0.271 nan 8.300 nan 0.000 0.480 102 S N 0.200 115.899 115.700 -0.000 0.000 2.356 102 S HA -0.247 4.222 4.470 -0.001 0.000 0.223 102 S C 1.967 176.486 174.600 -0.136 0.000 1.032 102 S CA 1.652 59.796 58.200 -0.093 0.000 1.005 102 S CB -0.443 62.694 63.200 -0.104 0.000 0.867 102 S HN 0.480 nan 8.310 nan 0.000 0.449 103 M N 0.680 120.217 119.600 -0.104 0.000 2.722 103 M HA 0.157 4.636 4.480 -0.001 0.000 0.238 103 M C 1.412 177.652 176.300 -0.100 0.000 1.098 103 M CA 0.711 55.982 55.300 -0.049 0.000 1.062 103 M CB -0.385 32.256 32.600 0.069 0.000 1.573 103 M HN 0.631 nan 8.290 nan 0.000 0.531 104 G N 1.772 110.441 108.800 -0.219 0.000 2.136 104 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.242 104 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.242 104 G C 0.090 174.873 174.900 -0.195 0.000 0.989 104 G CA 0.041 45.020 45.100 -0.202 0.000 0.682 104 G HN 0.533 nan 8.290 nan 0.000 0.522 105 K N 1.002 121.168 120.400 -0.391 0.000 2.412 105 K HA 0.250 4.570 4.320 -0.001 0.000 0.284 105 K C 0.665 177.189 176.600 -0.127 0.000 1.046 105 K CA -0.248 55.822 56.287 -0.362 0.000 0.999 105 K CB 0.308 32.279 32.500 -0.881 0.000 0.941 105 K HN 0.078 nan 8.250 nan 0.000 0.474 106 K N 2.144 122.532 120.400 -0.020 0.000 2.168 106 K HA 0.068 4.387 4.320 -0.001 0.000 0.258 106 K C -0.126 176.493 176.600 0.031 0.000 1.010 106 K CA -0.251 56.042 56.287 0.010 0.000 0.929 106 K CB 0.885 33.402 32.500 0.028 0.000 0.998 106 K HN 0.575 nan 8.250 nan 0.000 0.479 107 S N 0.746 116.474 115.700 0.047 0.000 2.555 107 S HA 0.117 4.586 4.470 -0.001 0.000 0.293 107 S C 0.960 175.580 174.600 0.033 0.000 1.248 107 S CA 0.715 58.942 58.200 0.045 0.000 1.096 107 S CB -0.431 62.796 63.200 0.045 0.000 0.881 107 S HN 0.804 nan 8.310 nan 0.000 0.498 108 G N 3.384 112.203 108.800 0.032 0.000 2.295 108 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.287 108 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.287 108 G C -0.274 174.645 174.900 0.032 0.000 1.055 108 G CA 0.063 45.181 45.100 0.029 0.000 0.922 108 G HN 0.603 nan 8.290 nan 0.000 0.503 109 K N -0.379 120.049 120.400 0.047 0.000 2.469 109 K HA 0.356 4.675 4.320 -0.001 0.000 0.254 109 K C 0.263 176.896 176.600 0.054 0.000 0.939 109 K CA -1.061 55.250 56.287 0.039 0.000 0.812 109 K CB 2.154 34.677 32.500 0.038 0.000 1.301 109 K HN 0.399 nan 8.250 nan 0.000 0.433 110 K N 1.869 122.251 120.400 -0.031 0.000 2.401 110 K HA 0.211 4.531 4.320 -0.001 0.000 0.278 110 K C -0.641 175.792 176.600 -0.278 0.000 1.018 110 K CA -0.048 56.147 56.287 -0.154 0.000 0.981 110 K CB 0.050 32.397 32.500 -0.255 0.000 0.933 110 K HN 0.484 nan 8.250 nan 0.000 0.477 111 F N 0.960 120.640 119.950 -0.451 0.000 2.556 111 F HA 0.563 5.090 4.527 -0.001 0.000 0.314 111 F C -1.403 174.085 175.800 -0.520 0.000 1.106 111 F CA -1.559 56.156 58.000 -0.476 0.000 0.911 111 F CB 0.890 39.805 39.000 -0.141 0.000 1.190 111 F HN 0.350 nan 8.300 nan 0.000 0.448 112 F N 2.202 122.153 119.950 0.001 0.000 2.362 112 F HA 0.822 5.349 4.527 -0.001 0.000 0.311 112 F C -0.041 175.815 175.800 0.093 0.000 1.161 112 F CA -1.074 56.892 58.000 -0.056 0.000 1.085 112 F CB 1.202 40.184 39.000 -0.031 0.000 1.311 112 F HN 0.442 nan 8.300 nan 0.000 0.524 113 V N -0.641 119.429 119.914 0.259 0.000 3.167 113 V HA 0.639 4.758 4.120 -0.001 0.000 0.293 113 V C -0.734 175.429 176.094 0.114 0.000 1.379 113 V CA -0.741 61.696 62.300 0.229 0.000 1.019 113 V CB 2.216 34.225 31.823 0.309 0.000 1.115 113 V HN 0.990 nan 8.190 nan 0.000 0.442 114 T N 0.471 115.042 114.554 0.028 0.000 2.885 114 T HA 0.352 4.701 4.350 -0.001 0.000 0.322 114 T C -0.404 174.211 174.700 -0.141 0.000 1.387 114 T CA -0.083 61.960 62.100 -0.095 0.000 1.041 114 T CB 1.872 70.594 68.868 -0.243 0.000 1.287 114 T HN 0.896 nan 8.240 nan 0.000 0.491 115 N N 1.860 120.509 118.700 -0.085 0.000 2.203 115 N HA 0.084 4.823 4.740 -0.001 0.000 0.207 115 N C 0.506 176.064 175.510 0.081 0.000 1.130 115 N CA 0.064 53.127 53.050 0.022 0.000 0.861 115 N CB -0.595 37.927 38.487 0.058 0.000 1.005 115 N HN 0.875 nan 8.380 nan 0.000 0.507 116 H N -1.041 118.056 119.070 0.044 0.000 3.179 116 H HA -0.181 4.374 4.556 -0.001 0.000 0.250 116 H C -0.385 174.960 175.328 0.030 0.000 1.142 116 H CA 1.274 57.340 56.048 0.031 0.000 1.165 116 H CB -1.565 28.211 29.762 0.024 0.000 1.253 116 H HN 0.643 nan 8.280 nan 0.000 0.325 117 E N 1.348 121.604 120.200 0.093 0.000 2.331 117 E HA 0.270 4.620 4.350 -0.001 0.000 0.272 117 E C 0.215 176.862 176.600 0.078 0.000 1.036 117 E CA -0.613 55.835 56.400 0.080 0.000 0.864 117 E CB 0.794 30.532 29.700 0.065 0.000 1.035 117 E HN 0.138 nan 8.360 nan 0.000 0.408 118 R N 4.428 124.975 120.500 0.079 0.000 2.428 118 R HA 0.522 4.861 4.340 -0.001 0.000 0.294 118 R C 0.010 176.388 176.300 0.129 0.000 1.000 118 R CA -0.413 55.747 56.100 0.100 0.000 0.960 118 R CB 1.190 31.525 30.300 0.058 0.000 1.076 118 R HN 0.739 nan 8.270 nan 0.000 0.475 119 M N -0.536 119.189 119.600 0.208 0.000 3.069 119 M HA 0.463 4.943 4.480 -0.001 0.000 0.274 119 M C -3.052 173.426 176.300 0.295 0.000 1.146 119 M CA -2.144 53.270 55.300 0.189 0.000 0.807 119 M CB 2.019 34.683 32.600 0.107 0.000 1.621 119 M HN 0.082 nan 8.290 nan 0.000 0.521 120 P HA 0.194 nan 4.420 nan 0.000 0.273 120 P C -0.197 177.032 177.300 -0.118 0.000 1.250 120 P CA -0.222 62.954 63.100 0.128 0.000 0.793 120 P CB 0.331 32.075 31.700 0.073 0.000 1.011 121 F N 1.164 120.723 119.950 -0.652 0.000 2.293 121 F HA -0.195 4.331 4.527 -0.001 0.000 0.300 121 F C 2.117 177.689 175.800 -0.381 0.000 1.086 121 F CA 1.950 59.410 58.000 -0.900 0.000 1.375 121 F CB -0.268 38.116 39.000 -1.027 0.000 1.045 121 F HN 0.245 nan 8.300 nan 0.000 0.516 122 S N -0.079 115.589 115.700 -0.054 0.000 2.383 122 S HA -0.157 4.313 4.470 -0.001 0.000 0.227 122 S C 1.945 176.481 174.600 -0.107 0.000 1.026 122 S CA 0.819 58.996 58.200 -0.038 0.000 0.981 122 S CB -0.487 62.717 63.200 0.006 0.000 0.818 122 S HN 0.379 nan 8.310 nan 0.000 0.472 123 K N 1.052 121.393 120.400 -0.097 0.000 2.062 123 K HA 0.100 4.420 4.320 -0.001 0.000 0.205 123 K C 2.265 178.788 176.600 -0.127 0.000 1.051 123 K CA 1.090 57.330 56.287 -0.077 0.000 0.941 123 K CB -0.734 31.751 32.500 -0.025 0.000 0.719 123 K HN 0.330 nan 8.250 nan 0.000 0.440 124 V N 2.171 121.963 119.914 -0.203 0.000 2.261 124 V HA -0.230 3.889 4.120 -0.001 0.000 0.246 124 V C 2.445 178.350 176.094 -0.314 0.000 1.047 124 V CA 1.651 63.808 62.300 -0.239 0.000 1.015 124 V CB -0.438 31.214 31.823 -0.285 0.000 0.642 124 V HN 0.310 nan 8.190 nan 0.000 0.446 125 K N -0.311 119.801 120.400 -0.479 0.000 2.113 125 K HA -0.232 4.087 4.320 -0.001 0.000 0.208 125 K C 2.196 178.673 176.600 -0.204 0.000 1.047 125 K CA 1.573 57.627 56.287 -0.388 0.000 0.928 125 K CB -0.340 31.945 32.500 -0.359 0.000 0.716 125 K HN 0.492 nan 8.250 nan 0.000 0.446 126 A N 1.374 124.099 122.820 -0.158 0.000 1.824 126 A HA -0.188 4.132 4.320 -0.001 0.000 0.215 126 A C 1.987 179.521 177.584 -0.083 0.000 1.209 126 A CA 1.345 53.326 52.037 -0.093 0.000 0.614 126 A CB -0.944 18.016 19.000 -0.066 0.000 0.852 126 A HN 0.306 nan 8.150 nan 0.000 0.447 127 L N 0.275 121.452 121.223 -0.077 0.000 2.064 127 L HA -0.250 4.089 4.340 -0.001 0.000 0.216 127 L C 2.402 179.237 176.870 -0.057 0.000 1.077 127 L CA 2.221 57.030 54.840 -0.051 0.000 0.766 127 L CB -1.197 40.838 42.059 -0.040 0.000 0.890 127 L HN 0.522 nan 8.230 nan 0.000 0.435 128 c N -1.439 117.097 118.600 -0.107 0.000 2.432 128 c HA -0.063 4.507 4.570 -0.001 0.000 0.280 128 c C 2.868 176.887 174.090 -0.118 0.000 1.353 128 c CA 0.996 57.242 56.329 -0.138 0.000 1.766 128 c CB -1.208 41.173 42.510 -0.215 0.000 1.924 128 c HN 0.640 nan 8.230 nan 0.000 0.509 129 S N 0.053 115.697 115.700 -0.093 0.000 2.377 129 S HA -0.137 4.332 4.470 -0.001 0.000 0.223 129 S C 1.789 176.372 174.600 -0.028 0.000 1.030 129 S CA 0.789 58.949 58.200 -0.066 0.000 0.970 129 S CB -0.333 62.832 63.200 -0.059 0.000 0.830 129 S HN 0.708 nan 8.310 nan 0.000 0.473 130 E N 0.660 120.848 120.200 -0.020 0.000 2.331 130 E HA -0.077 4.273 4.350 -0.001 0.000 0.199 130 E C 0.818 177.431 176.600 0.023 0.000 1.008 130 E CA 0.693 57.093 56.400 -0.001 0.000 0.843 130 E CB -0.016 29.683 29.700 -0.002 0.000 0.761 130 E HN 0.420 nan 8.360 nan 0.000 0.507 131 L N -0.383 120.865 121.223 0.042 0.000 2.769 131 L HA 0.275 4.614 4.340 -0.001 0.000 0.240 131 L C 0.547 177.524 176.870 0.177 0.000 1.163 131 L CA -0.293 54.615 54.840 0.113 0.000 0.962 131 L CB 0.299 42.467 42.059 0.181 0.000 1.258 131 L HN 0.033 nan 8.230 nan 0.000 0.513 132 R N 0.789 121.335 120.500 0.076 0.000 3.758 132 R HA -0.161 4.179 4.340 -0.001 0.000 0.299 132 R C 0.120 176.432 176.300 0.020 0.000 1.182 132 R CA 0.847 56.983 56.100 0.059 0.000 0.809 132 R CB -1.546 28.807 30.300 0.089 0.000 1.249 132 R HN 0.540 nan 8.270 nan 0.000 0.497 133 G N -2.309 106.408 108.800 -0.138 0.000 2.685 133 G HA2 0.670 4.629 3.960 -0.001 0.000 0.298 133 G HA3 0.670 4.629 3.960 -0.001 0.000 0.298 133 G C -0.887 173.770 174.900 -0.404 0.000 1.277 133 G CA -0.222 44.555 45.100 -0.539 0.000 0.986 133 G HN 0.052 nan 8.290 nan 0.000 0.487 134 T N -0.011 114.272 114.554 -0.450 0.000 2.925 134 T HA 0.450 4.800 4.350 -0.001 0.000 0.285 134 T C 0.332 174.864 174.700 -0.280 0.000 1.021 134 T CA -0.272 61.656 62.100 -0.286 0.000 1.042 134 T CB 1.687 70.428 68.868 -0.211 0.000 1.037 134 T HN 0.368 nan 8.240 nan 0.000 0.481 135 V N 2.647 122.434 119.914 -0.211 0.000 2.599 135 V HA 0.260 4.379 4.120 -0.001 0.000 0.300 135 V C 1.096 177.122 176.094 -0.113 0.000 1.034 135 V CA -0.745 61.441 62.300 -0.190 0.000 1.115 135 V CB -0.133 31.542 31.823 -0.246 0.000 0.934 135 V HN 1.118 nan 8.190 nan 0.000 0.485 136 A N 6.679 129.454 122.820 -0.074 0.000 2.598 136 A HA 0.253 4.573 4.320 -0.001 0.000 0.239 136 A C -0.072 177.497 177.584 -0.025 0.000 1.032 136 A CA 0.610 52.654 52.037 0.012 0.000 0.760 136 A CB -0.393 18.594 19.000 -0.023 0.000 0.946 136 A HN 0.766 nan 8.150 nan 0.000 0.512 137 I N 5.140 125.730 120.570 0.033 0.000 2.531 137 I HA 0.245 4.415 4.170 -0.001 0.000 0.283 137 I C -2.419 173.700 176.117 0.003 0.000 1.083 137 I CA -1.798 59.489 61.300 -0.022 0.000 1.071 137 I CB 2.636 40.600 38.000 -0.060 0.000 1.210 137 I HN 0.486 nan 8.210 nan 0.000 0.450 138 P HA 0.246 nan 4.420 nan 0.000 0.280 138 P C -0.310 176.993 177.300 0.005 0.000 1.300 138 P CA -0.373 62.704 63.100 -0.039 0.000 0.785 138 P CB 0.536 32.214 31.700 -0.036 0.000 0.874 139 R N 3.203 123.662 120.500 -0.068 0.000 2.480 139 R HA 0.183 4.522 4.340 -0.001 0.000 0.277 139 R C 0.675 176.877 176.300 -0.164 0.000 1.008 139 R CA -0.156 55.922 56.100 -0.036 0.000 1.090 139 R CB -0.214 30.047 30.300 -0.066 0.000 1.234 139 R HN 0.599 nan 8.270 nan 0.000 0.549 140 N N -2.323 115.989 118.700 -0.648 0.000 3.836 140 N HA -0.005 4.735 4.740 -0.001 0.000 0.229 140 N C -0.002 174.829 175.510 -1.132 0.000 1.375 140 N CA -0.053 52.499 53.050 -0.829 0.000 0.838 140 N CB 0.275 38.618 38.487 -0.241 0.000 1.447 140 N HN -0.141 nan 8.380 nan 0.000 0.458 141 A N 0.614 123.112 122.820 -0.536 0.000 1.865 141 A HA -0.214 4.105 4.320 -0.001 0.000 0.217 141 A C 1.830 179.340 177.584 -0.123 0.000 1.191 141 A CA 2.413 54.355 52.037 -0.158 0.000 0.623 141 A CB -1.126 17.908 19.000 0.057 0.000 0.826 141 A HN 0.843 nan 8.150 nan 0.000 0.444 142 E N -0.182 119.962 120.200 -0.094 0.000 2.013 142 E HA -0.276 4.074 4.350 -0.001 0.000 0.202 142 E C 1.907 178.489 176.600 -0.031 0.000 1.018 142 E CA 1.729 58.109 56.400 -0.033 0.000 0.834 142 E CB -0.276 29.421 29.700 -0.005 0.000 0.770 142 E HN 0.714 nan 8.360 nan 0.000 0.459 143 E N -0.095 120.085 120.200 -0.034 0.000 2.219 143 E HA -0.252 4.098 4.350 -0.001 0.000 0.198 143 E C 1.852 178.341 176.600 -0.185 0.000 0.998 143 E CA 1.150 57.563 56.400 0.022 0.000 0.818 143 E CB -0.181 29.591 29.700 0.120 0.000 0.741 143 E HN 0.249 nan 8.360 nan 0.000 0.477 144 N N 1.198 119.808 118.700 -0.149 0.000 2.148 144 N HA -0.160 4.580 4.740 -0.001 0.000 0.186 144 N C 1.661 177.135 175.510 -0.060 0.000 1.031 144 N CA 1.342 54.354 53.050 -0.064 0.000 0.848 144 N CB 0.027 38.594 38.487 0.133 0.000 1.005 144 N HN -0.025 nan 8.380 nan 0.000 0.427 145 K N 0.012 120.395 120.400 -0.027 0.000 2.063 145 K HA -0.099 4.221 4.320 -0.001 0.000 0.208 145 K C 1.854 178.430 176.600 -0.039 0.000 1.048 145 K CA 1.431 57.710 56.287 -0.012 0.000 0.928 145 K CB -0.338 32.165 32.500 0.006 0.000 0.713 145 K HN 0.233 nan 8.250 nan 0.000 0.442 146 A N 1.217 124.006 122.820 -0.051 0.000 1.908 146 A HA -0.137 4.182 4.320 -0.001 0.000 0.218 146 A C 2.107 179.591 177.584 -0.168 0.000 1.181 146 A CA 1.656 53.674 52.037 -0.032 0.000 0.627 146 A CB -0.582 18.481 19.000 0.105 0.000 0.818 146 A HN 0.395 nan 8.150 nan 0.000 0.445 147 I N -0.757 119.563 120.570 -0.416 0.000 2.394 147 I HA -0.255 3.915 4.170 -0.001 0.000 0.251 147 I C 2.743 178.732 176.117 -0.212 0.000 1.136 147 I CA 1.473 62.471 61.300 -0.502 0.000 1.425 147 I CB -0.276 37.335 38.000 -0.648 0.000 1.079 147 I HN 0.531 nan 8.210 nan 0.000 0.425 148 Q N 0.963 120.685 119.800 -0.130 0.000 2.084 148 Q HA -0.221 4.119 4.340 -0.001 0.000 0.202 148 Q C 2.034 178.019 176.000 -0.025 0.000 0.978 148 Q CA 1.382 57.153 55.803 -0.054 0.000 0.844 148 Q CB 0.138 28.864 28.738 -0.021 0.000 0.898 148 Q HN 0.424 nan 8.270 nan 0.000 0.426 149 E N 0.017 120.206 120.200 -0.018 0.000 2.070 149 E HA -0.188 4.161 4.350 -0.001 0.000 0.197 149 E C 2.189 178.811 176.600 0.038 0.000 1.004 149 E CA 1.690 58.099 56.400 0.016 0.000 0.805 149 E CB -0.455 29.262 29.700 0.028 0.000 0.744 149 E HN 0.366 nan 8.360 nan 0.000 0.451 150 V N 1.119 121.049 119.914 0.027 0.000 2.307 150 V HA -0.142 3.978 4.120 -0.001 0.000 0.245 150 V C 2.430 178.551 176.094 0.044 0.000 1.045 150 V CA 2.011 64.340 62.300 0.047 0.000 1.024 150 V CB -1.072 30.773 31.823 0.038 0.000 0.651 150 V HN 0.245 nan 8.190 nan 0.000 0.449 151 A N -1.637 121.185 122.820 0.003 0.000 2.132 151 A HA 0.098 4.418 4.320 -0.001 0.000 0.213 151 A C 1.710 179.351 177.584 0.095 0.000 1.154 151 A CA 1.047 53.095 52.037 0.018 0.000 0.753 151 A CB -0.030 18.951 19.000 -0.031 0.000 0.826 151 A HN 0.478 nan 8.150 nan 0.000 0.469 152 K N -1.649 118.791 120.400 0.066 0.000 11.019 152 K HA -0.233 4.087 4.320 -0.001 0.000 0.526 152 K C 1.098 177.713 176.600 0.025 0.000 0.390 152 K CA 2.486 58.804 56.287 0.052 0.000 1.933 152 K CB -2.914 29.627 32.500 0.069 0.000 0.774 152 K HN 0.731 nan 8.250 nan 0.000 1.230 153 T N 0.922 115.492 114.554 0.027 0.000 3.092 153 T HA 0.323 4.673 4.350 -0.001 0.000 0.374 153 T C 0.850 175.540 174.700 -0.017 0.000 1.190 153 T CA 0.163 62.260 62.100 -0.006 0.000 1.021 153 T CB 0.247 69.102 68.868 -0.022 0.000 1.556 153 T HN 0.588 nan 8.240 nan 0.000 0.540 154 S N -0.246 115.429 115.700 -0.042 0.000 2.554 154 S HA 0.680 5.149 4.470 -0.001 0.000 0.278 154 S C -0.445 174.149 174.600 -0.010 0.000 1.242 154 S CA -0.657 57.534 58.200 -0.014 0.000 1.051 154 S CB 0.698 63.914 63.200 0.027 0.000 0.986 154 S HN 1.292 nan 8.310 nan 0.000 0.502 155 A N 2.144 124.941 122.820 -0.037 0.000 2.549 155 A HA 0.707 5.027 4.320 -0.001 0.000 0.297 155 A C -0.701 176.809 177.584 -0.124 0.000 1.061 155 A CA -0.947 51.052 52.037 -0.064 0.000 0.690 155 A CB 0.601 19.581 19.000 -0.034 0.000 1.287 155 A HN 0.717 nan 8.150 nan 0.000 0.402 156 F N 0.795 120.750 119.950 0.008 0.000 2.539 156 F HA 0.429 4.956 4.527 -0.001 0.000 0.340 156 F C 0.736 176.505 175.800 -0.052 0.000 1.185 156 F CA 0.587 58.595 58.000 0.013 0.000 1.333 156 F CB 0.477 39.576 39.000 0.165 0.000 1.152 156 F HN 0.351 nan 8.300 nan 0.000 0.602 157 L N 0.302 121.636 121.223 0.185 0.000 2.279 157 L HA 0.469 4.809 4.340 -0.001 0.000 0.262 157 L C 0.927 177.891 176.870 0.158 0.000 1.019 157 L CA -0.992 53.839 54.840 -0.015 0.000 0.823 157 L CB 1.575 43.428 42.059 -0.344 0.000 1.358 157 L HN 0.725 nan 8.230 nan 0.000 0.432 158 G N 1.661 110.510 108.800 0.082 0.000 3.397 158 G HA2 0.327 4.287 3.960 -0.001 0.000 0.248 158 G HA3 0.327 4.287 3.960 -0.001 0.000 0.248 158 G C -0.013 175.029 174.900 0.236 0.000 1.284 158 G CA 0.143 45.349 45.100 0.178 0.000 1.570 158 G HN 0.302 nan 8.290 nan 0.000 0.587 159 I N 0.853 121.534 120.570 0.186 0.000 2.533 159 I HA 0.506 4.676 4.170 -0.001 0.000 0.290 159 I C 0.008 176.203 176.117 0.130 0.000 1.056 159 I CA -0.682 60.700 61.300 0.136 0.000 1.057 159 I CB 2.534 40.542 38.000 0.014 0.000 1.240 159 I HN 0.159 nan 8.210 nan 0.000 0.423 160 T N -0.029 114.620 114.554 0.159 0.000 2.731 160 T HA 0.449 4.798 4.350 -0.001 0.000 0.300 160 T C -1.013 173.740 174.700 0.088 0.000 1.283 160 T CA -0.632 61.535 62.100 0.112 0.000 1.005 160 T CB 2.236 71.002 68.868 -0.170 0.000 1.420 160 T HN 0.658 nan 8.240 nan 0.000 0.503 161 D N -1.315 119.013 120.400 -0.120 0.000 2.785 161 D HA 0.132 4.772 4.640 -0.001 0.000 0.324 161 D C 0.566 176.723 176.300 -0.240 0.000 1.523 161 D CA -0.409 53.368 54.000 -0.371 0.000 0.789 161 D CB -0.245 39.917 40.800 -1.062 0.000 1.171 161 D HN 0.788 nan 8.370 nan 0.000 0.447 162 E N 0.135 120.244 120.200 -0.151 0.000 2.204 162 E HA -0.088 4.261 4.350 -0.001 0.000 0.195 162 E C 1.776 178.316 176.600 -0.100 0.000 0.990 162 E CA 0.923 57.252 56.400 -0.117 0.000 0.821 162 E CB 0.207 29.845 29.700 -0.103 0.000 0.750 162 E HN 0.151 nan 8.360 nan 0.000 0.477 163 V N 0.571 120.426 119.914 -0.099 0.000 2.407 163 V HA -0.079 4.041 4.120 -0.001 0.000 0.245 163 V C 0.962 177.001 176.094 -0.092 0.000 1.041 163 V CA 1.286 63.540 62.300 -0.078 0.000 1.040 163 V CB -0.050 31.736 31.823 -0.062 0.000 0.671 163 V HN 0.145 nan 8.190 nan 0.000 0.455 164 T N 0.302 114.777 114.554 -0.131 0.000 3.176 164 T HA 0.266 4.615 4.350 -0.001 0.000 0.337 164 T C -0.675 173.902 174.700 -0.206 0.000 0.957 164 T CA -0.471 61.547 62.100 -0.137 0.000 1.092 164 T CB 1.449 70.250 68.868 -0.112 0.000 1.018 164 T HN 0.294 nan 8.240 nan 0.000 0.473 165 E N 1.730 121.818 120.200 -0.187 0.000 2.900 165 E HA 0.218 4.568 4.350 -0.001 0.000 0.259 165 E C 1.465 177.903 176.600 -0.269 0.000 0.918 165 E CA 2.051 58.316 56.400 -0.225 0.000 0.960 165 E CB -0.307 29.309 29.700 -0.141 0.000 0.908 165 E HN 0.954 nan 8.360 nan 0.000 0.511 166 G N 3.638 112.186 108.800 -0.419 0.000 2.205 166 G HA2 -0.371 3.589 3.960 -0.001 0.000 0.261 166 G HA3 -0.371 3.589 3.960 -0.001 0.000 0.261 166 G C 0.288 174.956 174.900 -0.387 0.000 0.980 166 G CA 0.478 45.364 45.100 -0.356 0.000 0.632 166 G HN 0.600 nan 8.290 nan 0.000 0.533 167 Q N 0.321 119.847 119.800 -0.457 0.000 2.644 167 Q HA 0.563 4.903 4.340 -0.001 0.000 0.245 167 Q C -0.502 175.311 176.000 -0.311 0.000 1.064 167 Q CA -0.935 54.706 55.803 -0.271 0.000 0.860 167 Q CB -0.210 28.433 28.738 -0.159 0.000 1.145 167 Q HN 0.249 nan 8.270 nan 0.000 0.515 168 F N 2.986 122.943 119.950 0.012 0.000 2.571 168 F HA 0.117 4.644 4.527 -0.001 0.000 0.384 168 F C 0.532 176.285 175.800 -0.079 0.000 1.058 168 F CA 0.310 58.325 58.000 0.024 0.000 1.200 168 F CB 0.377 39.487 39.000 0.183 0.000 1.077 168 F HN 0.290 nan 8.300 nan 0.000 0.558 169 M N 4.215 123.835 119.600 0.033 0.000 2.465 169 M HA 0.322 4.802 4.480 -0.001 0.000 0.316 169 M C -0.753 175.520 176.300 -0.046 0.000 1.121 169 M CA -1.113 54.141 55.300 -0.077 0.000 0.934 169 M CB 1.496 34.081 32.600 -0.025 0.000 1.692 169 M HN 0.431 nan 8.290 nan 0.000 0.444 170 Y N 0.442 120.808 120.300 0.109 0.000 2.497 170 Y HA 0.103 4.653 4.550 -0.001 0.000 0.334 170 Y C 1.774 177.717 175.900 0.071 0.000 1.199 170 Y CA -0.651 57.499 58.100 0.084 0.000 1.425 170 Y CB 0.415 38.914 38.460 0.065 0.000 1.291 170 Y HN 0.578 nan 8.280 nan 0.000 0.562 171 V N -0.938 119.120 119.914 0.240 0.000 2.828 171 V HA -0.240 3.880 4.120 -0.001 0.000 0.260 171 V C 1.332 177.497 176.094 0.118 0.000 1.101 171 V CA 2.059 64.456 62.300 0.161 0.000 1.123 171 V CB -1.399 30.517 31.823 0.154 0.000 0.704 171 V HN 0.973 nan 8.190 nan 0.000 0.493 172 T N -2.651 111.987 114.554 0.140 0.000 3.086 172 T HA 0.544 4.894 4.350 -0.001 0.000 0.250 172 T C 0.947 175.713 174.700 0.110 0.000 1.074 172 T CA 0.468 62.619 62.100 0.085 0.000 0.988 172 T CB -0.242 68.644 68.868 0.030 0.000 0.988 172 T HN 1.921 nan 8.240 nan 0.000 0.530 173 G N -0.618 108.280 108.800 0.163 0.000 2.675 173 G HA2 0.448 4.407 3.960 -0.001 0.000 0.686 173 G HA3 0.448 4.407 3.960 -0.001 0.000 0.686 173 G C 0.021 175.067 174.900 0.244 0.000 1.215 173 G CA -0.519 44.670 45.100 0.148 0.000 0.777 173 G HN 1.935 nan 8.290 nan 0.000 0.638 174 G N 0.019 108.928 108.800 0.182 0.000 2.619 174 G HA2 0.362 4.322 3.960 -0.001 0.000 0.686 174 G HA3 0.362 4.322 3.960 -0.001 0.000 0.686 174 G C -0.404 174.545 174.900 0.082 0.000 1.256 174 G CA 0.142 45.371 45.100 0.215 0.000 0.826 174 G HN 1.141 nan 8.290 nan 0.000 0.619 175 R N -0.305 120.218 120.500 0.038 0.000 2.604 175 R HA 0.563 4.902 4.340 -0.001 0.000 0.287 175 R C 0.963 177.163 176.300 -0.166 0.000 0.970 175 R CA -0.992 55.054 56.100 -0.091 0.000 0.946 175 R CB 1.078 31.384 30.300 0.009 0.000 1.127 175 R HN 0.521 nan 8.270 nan 0.000 0.473 176 L N 2.414 123.461 121.223 -0.294 0.000 2.653 176 L HA -0.118 4.222 4.340 -0.001 0.000 0.288 176 L C 0.857 177.846 176.870 0.200 0.000 1.243 176 L CA 0.875 55.657 54.840 -0.097 0.000 0.906 176 L CB 0.185 42.319 42.059 0.124 0.000 1.154 176 L HN 0.901 nan 8.230 nan 0.000 0.498 177 T N 1.049 115.845 114.554 0.404 0.000 3.038 177 T HA 0.020 4.370 4.350 -0.001 0.000 0.244 177 T C -0.121 174.758 174.700 0.300 0.000 1.016 177 T CA 0.263 62.550 62.100 0.312 0.000 1.098 177 T CB 0.083 69.142 68.868 0.319 0.000 0.954 177 T HN 0.468 nan 8.240 nan 0.000 0.469 178 Y N 3.101 123.558 120.300 0.262 0.000 2.350 178 Y HA 0.606 5.156 4.550 -0.001 0.000 0.338 178 Y C -0.383 175.659 175.900 0.237 0.000 0.961 178 Y CA -1.381 56.836 58.100 0.194 0.000 1.100 178 Y CB 1.475 40.047 38.460 0.187 0.000 1.179 178 Y HN 0.165 nan 8.280 nan 0.000 0.454 179 S N 4.186 119.430 115.700 -0.759 0.000 2.745 179 S HA 0.580 5.050 4.470 -0.001 0.000 0.306 179 S C -1.059 172.502 174.600 -1.733 0.000 1.137 179 S CA -0.932 56.605 58.200 -1.104 0.000 0.900 179 S CB 2.042 64.928 63.200 -0.522 0.000 1.176 179 S HN 0.786 nan 8.310 nan 0.000 0.520 180 N N 0.059 117.371 118.700 -2.313 0.000 3.161 180 N HA 0.110 4.849 4.740 -0.001 0.000 0.174 180 N C -1.960 172.669 175.510 -1.468 0.000 1.308 180 N CA -0.111 51.983 53.050 -1.594 0.000 1.294 180 N CB 0.137 37.839 38.487 -1.308 0.000 1.642 180 N HN 0.713 nan 8.380 nan 0.000 0.624 181 W N 1.643 122.468 121.300 -0.791 0.000 2.141 181 W HA 0.431 5.091 4.660 -0.001 0.000 0.354 181 W C 1.127 177.491 176.519 -0.258 0.000 1.297 181 W CA -0.342 56.754 57.345 -0.414 0.000 1.380 181 W CB 0.757 30.053 29.460 -0.273 0.000 1.168 181 W HN -0.016 nan 8.180 nan 0.000 0.639 182 K N 0.891 121.381 120.400 0.150 0.000 2.106 182 K HA 0.275 4.594 4.320 -0.001 0.000 0.246 182 K C -0.234 176.398 176.600 0.053 0.000 0.987 182 K CA -0.755 55.569 56.287 0.062 0.000 0.904 182 K CB 0.638 33.181 32.500 0.070 0.000 1.071 182 K HN 0.269 nan 8.250 nan 0.000 0.453 183 K N 1.984 122.396 120.400 0.019 0.000 2.550 183 K HA -0.100 4.220 4.320 -0.001 0.000 0.280 183 K C -0.669 175.933 176.600 0.005 0.000 0.987 183 K CA 0.868 57.158 56.287 0.005 0.000 1.048 183 K CB 0.049 32.550 32.500 0.000 0.000 0.879 183 K HN 0.646 nan 8.250 nan 0.000 0.491 184 D N 1.735 122.125 120.400 -0.016 0.000 2.800 184 D HA -0.146 4.493 4.640 -0.001 0.000 0.232 184 D C -0.849 175.428 176.300 -0.040 0.000 1.137 184 D CA 1.320 55.304 54.000 -0.026 0.000 0.718 184 D CB -0.606 40.193 40.800 -0.002 0.000 1.084 184 D HN 0.449 nan 8.370 nan 0.000 0.432 185 E N -0.522 119.635 120.200 -0.072 0.000 2.314 185 E HA 0.377 4.727 4.350 -0.001 0.000 0.272 185 E C -2.170 174.094 176.600 -0.560 0.000 0.884 185 E CA -1.580 54.742 56.400 -0.129 0.000 0.753 185 E CB 2.361 32.132 29.700 0.119 0.000 1.213 185 E HN 0.008 nan 8.360 nan 0.000 0.432 186 P HA 0.142 nan 4.420 nan 0.000 0.296 186 P C 0.177 177.355 177.300 -0.203 0.000 1.295 186 P CA 0.104 62.875 63.100 -0.549 0.000 0.754 186 P CB 0.815 32.082 31.700 -0.721 0.000 1.311 187 N N -2.588 116.084 118.700 -0.047 0.000 1.856 187 N HA -0.072 4.667 4.740 -0.001 0.000 0.223 187 N C 0.209 175.750 175.510 0.053 0.000 1.438 187 N CA 0.476 53.528 53.050 0.003 0.000 0.693 187 N CB -1.334 37.174 38.487 0.035 0.000 1.051 187 N HN 0.325 nan 8.380 nan 0.000 0.563 188 D N 0.628 121.076 120.400 0.081 0.000 3.061 188 D HA -0.311 4.328 4.640 -0.001 0.000 0.220 188 D C 0.045 176.407 176.300 0.104 0.000 1.184 188 D CA 1.472 55.521 54.000 0.082 0.000 0.922 188 D CB -1.469 39.346 40.800 0.025 0.000 1.119 188 D HN 0.650 nan 8.370 nan 0.000 0.400 189 H N -0.535 118.545 119.070 0.016 0.000 3.183 189 H HA 0.096 4.651 4.556 -0.001 0.000 0.306 189 H C 1.543 176.882 175.328 0.018 0.000 0.976 189 H CA 2.453 58.510 56.048 0.015 0.000 1.315 189 H CB -0.297 29.478 29.762 0.022 0.000 1.197 189 H HN 0.591 nan 8.280 nan 0.000 0.592 190 G N 3.447 112.051 108.800 -0.326 0.000 2.574 190 G HA2 -0.340 3.619 3.960 -0.001 0.000 0.286 190 G HA3 -0.340 3.619 3.960 -0.001 0.000 0.286 190 G C 1.118 176.014 174.900 -0.007 0.000 1.212 190 G CA 0.770 45.819 45.100 -0.086 0.000 0.979 190 G HN 0.712 nan 8.290 nan 0.000 0.557 191 S N 1.743 117.470 115.700 0.045 0.000 2.584 191 S HA 0.376 4.846 4.470 -0.001 0.000 0.240 191 S C 1.204 175.821 174.600 0.029 0.000 0.975 191 S CA 1.818 60.035 58.200 0.029 0.000 0.949 191 S CB -0.756 62.467 63.200 0.039 0.000 0.761 191 S HN 2.464 nan 8.310 nan 0.000 0.536 192 G N 1.323 110.150 108.800 0.046 0.000 3.367 192 G HA2 -0.069 3.891 3.960 -0.001 0.000 0.686 192 G HA3 -0.069 3.891 3.960 -0.001 0.000 0.686 192 G C -1.167 173.772 174.900 0.064 0.000 1.146 192 G CA -1.020 44.104 45.100 0.040 0.000 0.913 192 G HN 0.296 nan 8.290 nan 0.000 0.554 193 E N 1.498 121.748 120.200 0.085 0.000 2.145 193 E HA 0.420 4.770 4.350 -0.001 0.000 0.262 193 E C -0.383 176.291 176.600 0.122 0.000 0.883 193 E CA -0.832 55.632 56.400 0.107 0.000 0.748 193 E CB 1.499 31.279 29.700 0.135 0.000 1.140 193 E HN 0.380 nan 8.360 nan 0.000 0.417 194 D N 1.293 121.740 120.400 0.079 0.000 2.398 194 D HA 0.093 4.732 4.640 -0.001 0.000 0.210 194 D C -0.230 176.112 176.300 0.070 0.000 1.094 194 D CA 0.158 54.197 54.000 0.066 0.000 0.839 194 D CB 0.438 41.210 40.800 -0.045 0.000 0.963 194 D HN 0.267 nan 8.370 nan 0.000 0.506 195 c N 0.601 119.232 118.600 0.050 0.000 2.454 195 c HA 0.628 5.198 4.570 -0.001 0.000 0.336 195 c C 0.154 174.341 174.090 0.161 0.000 1.189 195 c CA -0.723 55.599 56.329 -0.011 0.000 1.877 195 c CB 2.008 44.459 42.510 -0.099 0.000 2.348 195 c HN -0.090 nan 8.230 nan 0.000 0.508 196 V N 2.547 122.544 119.914 0.138 0.000 2.417 196 V HA 0.664 4.783 4.120 -0.001 0.000 0.291 196 V C 0.204 176.288 176.094 -0.017 0.000 1.024 196 V CA -0.206 62.128 62.300 0.056 0.000 0.861 196 V CB 1.640 33.372 31.823 -0.151 0.000 0.985 196 V HN 1.022 nan 8.190 nan 0.000 0.436 197 T N 2.704 117.212 114.554 -0.076 0.000 2.841 197 T HA 0.659 5.009 4.350 -0.001 0.000 0.285 197 T C -0.571 174.076 174.700 -0.088 0.000 0.991 197 T CA -0.466 61.533 62.100 -0.168 0.000 0.966 197 T CB 1.527 70.197 68.868 -0.331 0.000 0.962 197 T HN 0.578 nan 8.240 nan 0.000 0.438 198 I N 4.800 125.293 120.570 -0.129 0.000 2.441 198 I HA 0.520 4.690 4.170 -0.001 0.000 0.287 198 I C 0.128 176.259 176.117 0.023 0.000 1.049 198 I CA -0.729 60.569 61.300 -0.004 0.000 1.381 198 I CB 0.689 38.659 38.000 -0.050 0.000 1.409 198 I HN 0.755 nan 8.210 nan 0.000 0.523 199 V N 3.310 123.263 119.914 0.066 0.000 2.834 199 V HA 0.395 4.515 4.120 -0.001 0.000 0.313 199 V C 0.018 176.130 176.094 0.030 0.000 1.060 199 V CA -0.879 61.445 62.300 0.041 0.000 0.989 199 V CB 1.538 33.389 31.823 0.046 0.000 1.041 199 V HN 0.810 nan 8.190 nan 0.000 0.459 200 D N 2.657 123.064 120.400 0.012 0.000 2.449 200 D HA 0.093 4.732 4.640 -0.001 0.000 0.278 200 D C 0.447 176.755 176.300 0.014 0.000 1.417 200 D CA 1.650 55.655 54.000 0.009 0.000 1.192 200 D CB -0.560 40.240 40.800 0.000 0.000 1.129 200 D HN 0.893 nan 8.370 nan 0.000 0.539 201 N N 1.690 120.403 118.700 0.021 0.000 2.488 201 N HA -0.030 4.709 4.740 -0.001 0.000 0.320 201 N C 1.068 176.594 175.510 0.027 0.000 0.849 201 N CA 1.093 54.155 53.050 0.020 0.000 1.241 201 N CB -0.325 38.174 38.487 0.020 0.000 2.389 201 N HN 0.390 nan 8.380 nan 0.000 1.185 202 G N 0.368 109.198 108.800 0.049 0.000 2.307 202 G HA2 -0.162 3.798 3.960 -0.001 0.000 0.210 202 G HA3 -0.162 3.798 3.960 -0.001 0.000 0.210 202 G C -0.227 174.739 174.900 0.110 0.000 1.005 202 G CA 0.223 45.368 45.100 0.075 0.000 0.634 202 G HN 0.257 nan 8.290 nan 0.000 0.496 203 L N 0.671 121.923 121.223 0.049 0.000 2.439 203 L HA 0.603 4.943 4.340 -0.001 0.000 0.261 203 L C 0.774 177.733 176.870 0.148 0.000 1.153 203 L CA -0.962 53.857 54.840 -0.034 0.000 0.808 203 L CB 0.319 42.349 42.059 -0.048 0.000 1.126 203 L HN 0.227 nan 8.230 nan 0.000 0.460 204 W N 0.498 121.707 121.300 -0.153 0.000 2.671 204 W HA 0.533 5.193 4.660 -0.001 0.000 0.360 204 W C -0.368 176.165 176.519 0.022 0.000 1.128 204 W CA -1.175 56.060 57.345 -0.182 0.000 1.184 204 W CB 0.621 29.771 29.460 -0.517 0.000 1.415 204 W HN 0.411 nan 8.180 nan 0.000 0.604 205 N N 0.749 119.656 118.700 0.344 0.000 2.371 205 N HA 0.144 4.884 4.740 -0.001 0.000 0.280 205 N C -1.576 174.134 175.510 0.333 0.000 1.084 205 N CA -0.435 52.826 53.050 0.352 0.000 0.892 205 N CB 1.455 40.052 38.487 0.184 0.000 1.653 205 N HN 0.314 nan 8.380 nan 0.000 0.480 206 D N 2.769 123.384 120.400 0.358 0.000 2.345 206 D HA 0.384 5.024 4.640 -0.001 0.000 0.247 206 D C 0.024 176.421 176.300 0.161 0.000 1.108 206 D CA -0.087 54.076 54.000 0.272 0.000 0.894 206 D CB 1.064 42.009 40.800 0.242 0.000 1.203 206 D HN 0.599 nan 8.370 nan 0.000 0.430 207 I N -0.416 120.235 120.570 0.135 0.000 3.181 207 I HA 0.214 4.384 4.170 -0.001 0.000 0.311 207 I C -0.726 175.457 176.117 0.110 0.000 1.287 207 I CA -0.960 60.396 61.300 0.093 0.000 0.958 207 I CB 2.232 40.245 38.000 0.023 0.000 1.294 207 I HN 0.465 nan 8.210 nan 0.000 0.467 208 S N 2.126 117.889 115.700 0.106 0.000 2.546 208 S HA 0.010 4.480 4.470 -0.001 0.000 0.290 208 S C 0.915 175.599 174.600 0.141 0.000 1.290 208 S CA -0.266 57.997 58.200 0.104 0.000 1.069 208 S CB 0.277 63.538 63.200 0.103 0.000 0.846 208 S HN 0.676 nan 8.310 nan 0.000 0.495 209 c N 4.145 122.781 118.600 0.061 0.000 2.472 209 c HA 0.057 4.626 4.570 -0.001 0.000 0.278 209 c C 2.151 176.273 174.090 0.054 0.000 1.447 209 c CA 0.042 56.367 56.329 -0.007 0.000 1.773 209 c CB -1.512 40.891 42.510 -0.178 0.000 1.793 209 c HN 0.899 nan 8.230 nan 0.000 0.544 210 Q N 0.849 120.702 119.800 0.089 0.000 2.360 210 Q HA 0.302 4.642 4.340 -0.001 0.000 0.202 210 Q C 1.602 177.701 176.000 0.165 0.000 0.915 210 Q CA 0.498 56.360 55.803 0.099 0.000 0.943 210 Q CB -0.150 28.630 28.738 0.070 0.000 1.064 210 Q HN 0.671 nan 8.270 nan 0.000 0.511 211 A N 0.739 123.705 122.820 0.243 0.000 3.343 211 A HA 0.251 4.570 4.320 -0.001 0.000 0.151 211 A C 0.554 178.366 177.584 0.380 0.000 0.831 211 A CA 0.705 52.923 52.037 0.301 0.000 1.197 211 A CB -0.408 18.776 19.000 0.306 0.000 0.961 211 A HN 0.170 nan 8.150 nan 0.000 0.538 212 S N -2.279 113.755 115.700 0.557 0.000 2.188 212 S HA 0.438 4.908 4.470 -0.001 0.000 0.261 212 S C -1.480 173.448 174.600 0.547 0.000 0.745 212 S CA -0.575 57.931 58.200 0.511 0.000 0.907 212 S CB -0.690 62.668 63.200 0.263 0.000 1.276 212 S HN 0.760 nan 8.310 nan 0.000 0.393 213 H N 0.712 119.834 119.070 0.086 0.000 2.927 213 H HA 0.584 5.140 4.556 -0.001 0.000 0.316 213 H C 0.064 175.395 175.328 0.005 0.000 1.403 213 H CA -0.524 55.434 56.048 -0.150 0.000 1.288 213 H CB 0.299 29.696 29.762 -0.608 0.000 1.944 213 H HN 0.384 nan 8.280 nan 0.000 0.629 214 T N 1.263 115.869 114.554 0.086 0.000 2.829 214 T HA 0.356 4.706 4.350 -0.001 0.000 0.293 214 T C 0.300 175.053 174.700 0.089 0.000 0.970 214 T CA -0.036 62.103 62.100 0.065 0.000 1.168 214 T CB -0.345 68.533 68.868 0.018 0.000 0.911 214 T HN 0.635 nan 8.240 nan 0.000 0.535 215 A N 4.056 126.921 122.820 0.075 0.000 2.454 215 A HA 0.530 4.849 4.320 -0.001 0.000 0.260 215 A C -0.120 177.459 177.584 -0.007 0.000 1.106 215 A CA -0.439 51.626 52.037 0.046 0.000 0.780 215 A CB 0.199 19.214 19.000 0.025 0.000 1.044 215 A HN 0.699 nan 8.150 nan 0.000 0.498 216 V N 3.154 123.056 119.914 -0.020 0.000 2.567 216 V HA 0.259 4.379 4.120 -0.001 0.000 0.298 216 V C -0.299 175.763 176.094 -0.054 0.000 1.047 216 V CA -0.693 61.589 62.300 -0.031 0.000 0.880 216 V CB 1.207 33.007 31.823 -0.039 0.000 1.009 216 V HN 1.078 nan 8.190 nan 0.000 0.429 217 c N 3.768 122.329 118.600 -0.065 0.000 2.349 217 c HA 0.843 5.413 4.570 -0.001 0.000 0.361 217 c C 0.329 174.249 174.090 -0.283 0.000 1.189 217 c CA -0.629 55.567 56.329 -0.223 0.000 2.155 217 c CB 1.224 43.546 42.510 -0.313 0.000 2.336 217 c HN 1.033 nan 8.230 nan 0.000 0.540 218 E N 0.076 119.939 120.200 -0.563 0.000 2.339 218 E HA 0.815 5.164 4.350 -0.001 0.000 0.262 218 E C -1.833 174.069 176.600 -1.163 0.000 0.934 218 E CA -0.492 55.526 56.400 -0.636 0.000 0.802 218 E CB 1.378 30.871 29.700 -0.346 0.000 1.275 218 E HN 0.493 nan 8.360 nan 0.000 0.427 219 F N -0.316 119.218 119.950 -0.693 0.000 2.581 219 F HA 0.379 4.906 4.527 -0.000 0.000 0.311 219 F C -2.391 173.191 175.800 -0.364 0.000 1.113 219 F CA -2.404 55.277 58.000 -0.531 0.000 0.935 219 F CB 2.049 40.618 39.000 -0.718 0.000 1.232 219 F HN 0.305 nan 8.300 nan 0.000 0.445 220 P HA 0.054 nan 4.420 nan 0.000 0.264 220 P C -0.340 176.988 177.300 0.048 0.000 1.179 220 P CA 0.087 63.176 63.100 -0.017 0.000 0.763 220 P CB 0.419 32.124 31.700 0.009 0.000 0.806 221 A N 0.000 122.830 122.820 0.017 0.000 2.254 221 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 221 A CA 0.000 52.064 52.037 0.045 0.000 0.836 221 A CB 0.000 19.008 19.000 0.014 0.000 0.831 221 A HN 0.000 nan 8.150 nan 0.000 0.486