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 1kwz_1_C DATA FIRST_RESID 73 DATA SEQUENCE AIEVKLANME AEINTLKSKL ELTNKLHAFS MGKKSGKKFF VTNHERMPFS DATA SEQUENCE KVKALcSELR GTVAIPRNAE ENKAIQEVAK TSAFLGITDE VTEGQFMYVT DATA SEQUENCE GGRLTYSNWK KDEPNDVGSG 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 -0.002 0.000 0.831 74 I N 1.647 122.216 120.570 -0.002 0.000 2.091 74 I HA -0.310 3.860 4.170 0.000 0.000 0.240 74 I C 2.239 178.354 176.117 -0.002 0.000 1.046 74 I CA 2.681 63.980 61.300 -0.002 0.000 1.306 74 I CB -1.648 36.352 38.000 -0.002 0.000 1.018 74 I HN 0.618 nan 8.210 nan 0.000 0.404 75 E N 0.064 120.263 120.200 -0.002 0.000 2.106 75 E HA -0.135 4.215 4.350 0.000 0.000 0.192 75 E C 2.313 178.911 176.600 -0.002 0.000 0.984 75 E CA 0.973 57.372 56.400 -0.002 0.000 0.806 75 E CB -0.053 29.646 29.700 -0.002 0.000 0.750 75 E HN 0.301 nan 8.360 nan 0.000 0.458 76 V N 1.477 121.390 119.914 -0.002 0.000 2.358 76 V HA -0.245 3.875 4.120 0.000 0.000 0.246 76 V C 1.983 178.075 176.094 -0.003 0.000 1.047 76 V CA 1.699 63.997 62.300 -0.003 0.000 1.035 76 V CB -0.334 31.487 31.823 -0.003 0.000 0.658 76 V HN 0.184 nan 8.190 nan 0.000 0.452 77 K N -0.335 120.063 120.400 -0.003 0.000 2.097 77 K HA -0.141 4.179 4.320 0.000 0.000 0.205 77 K C 2.070 178.668 176.600 -0.003 0.000 1.050 77 K CA 1.138 57.424 56.287 -0.003 0.000 0.938 77 K CB -0.292 32.206 32.500 -0.003 0.000 0.718 77 K HN 0.239 nan 8.250 nan 0.000 0.442 78 L N 1.000 122.222 121.223 -0.003 0.000 2.056 78 L HA -0.073 4.267 4.340 0.000 0.000 0.207 78 L C 2.199 179.067 176.870 -0.003 0.000 1.078 78 L CA 1.549 56.387 54.840 -0.003 0.000 0.749 78 L CB -0.557 41.500 42.059 -0.003 0.000 0.901 78 L HN 0.108 nan 8.230 nan 0.000 0.433 79 A N -0.643 122.175 122.820 -0.003 0.000 1.930 79 A HA -0.244 4.076 4.320 0.000 0.000 0.217 79 A C 2.152 179.733 177.584 -0.004 0.000 1.175 79 A CA 1.733 53.767 52.037 -0.004 0.000 0.627 79 A CB -0.896 18.102 19.000 -0.004 0.000 0.815 79 A HN 0.600 nan 8.150 nan 0.000 0.443 80 N N -0.405 118.293 118.700 -0.004 0.000 2.106 80 N HA -0.111 4.629 4.740 0.000 0.000 0.188 80 N C 1.716 177.224 175.510 -0.005 0.000 1.029 80 N CA 2.001 55.048 53.050 -0.005 0.000 0.848 80 N CB -0.350 38.134 38.487 -0.004 0.000 1.007 80 N HN 0.466 nan 8.380 nan 0.000 0.423 81 M N 0.034 119.631 119.600 -0.005 0.000 2.279 81 M HA -0.124 4.356 4.480 0.000 0.000 0.264 81 M C 2.006 178.303 176.300 -0.005 0.000 1.062 81 M CA 1.203 56.500 55.300 -0.005 0.000 1.099 81 M CB -0.199 32.398 32.600 -0.004 0.000 1.394 81 M HN 0.362 nan 8.290 nan 0.000 0.426 82 E N 0.565 120.762 120.200 -0.005 0.000 2.072 82 E HA -0.154 4.196 4.350 0.000 0.000 0.190 82 E C 1.918 178.514 176.600 -0.007 0.000 0.982 82 E CA 1.219 57.615 56.400 -0.006 0.000 0.803 82 E CB 0.055 29.752 29.700 -0.005 0.000 0.755 82 E HN 0.462 nan 8.360 nan 0.000 0.453 83 A N 1.148 123.964 122.820 -0.007 0.000 1.969 83 A HA -0.156 4.164 4.320 0.000 0.000 0.218 83 A C 1.975 179.554 177.584 -0.008 0.000 1.169 83 A CA 1.217 53.250 52.037 -0.008 0.000 0.635 83 A CB -0.353 18.643 19.000 -0.007 0.000 0.810 83 A HN 0.230 nan 8.150 nan 0.000 0.445 84 E N 0.111 120.307 120.200 -0.008 0.000 2.072 84 E HA -0.137 4.213 4.350 0.000 0.000 0.191 84 E C 1.994 178.588 176.600 -0.009 0.000 0.985 84 E CA 1.101 57.496 56.400 -0.008 0.000 0.801 84 E CB -0.364 29.331 29.700 -0.007 0.000 0.750 84 E HN 0.735 nan 8.360 nan 0.000 0.452 85 I N 1.801 122.366 120.570 -0.009 0.000 2.202 85 I HA -0.259 3.911 4.170 0.000 0.000 0.242 85 I C 1.970 178.080 176.117 -0.011 0.000 1.091 85 I CA 0.834 62.129 61.300 -0.009 0.000 1.368 85 I CB -0.364 37.631 38.000 -0.008 0.000 1.058 85 I HN 0.026 nan 8.210 nan 0.000 0.410 86 N N 0.459 119.153 118.700 -0.011 0.000 2.166 86 N HA -0.134 4.606 4.740 0.000 0.000 0.186 86 N C 1.837 177.338 175.510 -0.014 0.000 1.019 86 N CA 1.686 54.729 53.050 -0.012 0.000 0.856 86 N CB -0.598 37.883 38.487 -0.011 0.000 0.993 86 N HN 0.320 nan 8.380 nan 0.000 0.426 87 T N 1.842 116.387 114.554 -0.014 0.000 2.746 87 T HA 0.020 4.370 4.350 0.000 0.000 0.267 87 T C 2.139 176.828 174.700 -0.018 0.000 1.039 87 T CA 0.522 62.613 62.100 -0.016 0.000 1.142 87 T CB -0.150 68.710 68.868 -0.014 0.000 0.866 87 T HN 0.141 nan 8.240 nan 0.000 0.444 88 L N 0.351 121.564 121.223 -0.017 0.000 2.093 88 L HA -0.087 4.253 4.340 0.000 0.000 0.208 88 L C 2.634 179.490 176.870 -0.024 0.000 1.085 88 L CA 1.335 56.164 54.840 -0.020 0.000 0.755 88 L CB -0.358 41.692 42.059 -0.016 0.000 0.904 88 L HN 0.233 nan 8.230 nan 0.000 0.435 89 K N -0.578 119.809 120.400 -0.022 0.000 2.057 89 K HA -0.125 4.195 4.320 0.000 0.000 0.207 89 K C 2.253 178.836 176.600 -0.029 0.000 1.049 89 K CA 1.623 57.896 56.287 -0.024 0.000 0.931 89 K CB -0.157 32.332 32.500 -0.018 0.000 0.714 89 K HN 0.151 nan 8.250 nan 0.000 0.440 90 S N 1.140 116.824 115.700 -0.027 0.000 2.382 90 S HA -0.103 4.367 4.470 0.000 0.000 0.228 90 S C 1.726 176.303 174.600 -0.037 0.000 1.027 90 S CA 1.201 59.383 58.200 -0.030 0.000 0.991 90 S CB -0.048 63.137 63.200 -0.026 0.000 0.823 90 S HN 0.263 nan 8.310 nan 0.000 0.469 91 K N 0.540 120.919 120.400 -0.036 0.000 2.097 91 K HA -0.006 4.314 4.320 0.000 0.000 0.205 91 K C 2.070 178.635 176.600 -0.058 0.000 1.050 91 K CA 0.874 57.136 56.287 -0.042 0.000 0.938 91 K CB -0.292 32.188 32.500 -0.034 0.000 0.718 91 K HN 0.187 nan 8.250 nan 0.000 0.442 92 L N 1.727 122.914 121.223 -0.059 0.000 2.093 92 L HA -0.113 4.227 4.340 0.000 0.000 0.208 92 L C 1.937 178.751 176.870 -0.093 0.000 1.085 92 L CA 1.766 56.559 54.840 -0.080 0.000 0.755 92 L CB -0.245 41.776 42.059 -0.063 0.000 0.904 92 L HN 0.072 nan 8.230 nan 0.000 0.435 93 E N -0.161 119.998 120.200 -0.068 0.000 2.110 93 E HA -0.247 4.103 4.350 0.000 0.000 0.193 93 E C 2.285 178.839 176.600 -0.077 0.000 0.988 93 E CA 1.373 57.735 56.400 -0.064 0.000 0.804 93 E CB -0.490 29.183 29.700 -0.044 0.000 0.745 93 E HN 0.534 nan 8.360 nan 0.000 0.458 94 L N 0.917 122.095 121.223 -0.075 0.000 2.046 94 L HA -0.167 4.173 4.340 0.000 0.000 0.208 94 L C 2.232 179.043 176.870 -0.098 0.000 1.077 94 L CA 1.477 56.272 54.840 -0.075 0.000 0.747 94 L CB -0.408 41.614 42.059 -0.061 0.000 0.896 94 L HN 0.148 nan 8.230 nan 0.000 0.432 95 T N -0.256 114.215 114.554 -0.138 0.000 2.746 95 T HA -0.189 4.161 4.350 0.000 0.000 0.267 95 T C 1.548 176.015 174.700 -0.389 0.000 1.039 95 T CA 1.883 63.835 62.100 -0.247 0.000 1.142 95 T CB -0.392 68.303 68.868 -0.289 0.000 0.866 95 T HN 0.479 nan 8.240 nan 0.000 0.444 96 N N 0.365 118.896 118.700 -0.281 0.000 2.166 96 N HA -0.057 4.683 4.740 0.000 0.000 0.186 96 N C 1.980 177.430 175.510 -0.100 0.000 1.019 96 N CA 0.810 53.734 53.050 -0.211 0.000 0.856 96 N CB 0.023 38.433 38.487 -0.128 0.000 0.993 96 N HN 0.368 nan 8.380 nan 0.000 0.426 97 K N 0.576 120.928 120.400 -0.080 0.000 2.025 97 K HA -0.107 4.213 4.320 0.000 0.000 0.207 97 K C 1.962 178.561 176.600 -0.001 0.000 1.049 97 K CA 0.724 56.982 56.287 -0.048 0.000 0.933 97 K CB -0.209 32.254 32.500 -0.061 0.000 0.714 97 K HN 0.081 nan 8.250 nan 0.000 0.438 98 L N 1.190 122.421 121.223 0.014 0.000 2.017 98 L HA -0.190 4.150 4.340 0.000 0.000 0.208 98 L C 2.021 179.023 176.870 0.221 0.000 1.073 98 L CA 1.873 56.778 54.840 0.109 0.000 0.745 98 L CB -0.635 41.489 42.059 0.109 0.000 0.894 98 L HN 0.264 nan 8.230 nan 0.000 0.432 99 H N -0.918 118.143 119.070 -0.014 0.000 2.321 99 H HA -0.118 4.437 4.556 -0.000 0.000 0.300 99 H C 2.114 177.380 175.328 -0.102 0.000 1.087 99 H CA 0.836 56.860 56.048 -0.039 0.000 1.319 99 H CB -0.003 29.730 29.762 -0.048 0.000 1.379 99 H HN 0.556 nan 8.280 nan 0.000 0.501 100 A N 1.355 124.153 122.820 -0.036 0.000 1.883 100 A HA -0.219 4.101 4.320 0.000 0.000 0.217 100 A C 2.190 179.586 177.584 -0.313 0.000 1.186 100 A CA 1.504 53.316 52.037 -0.375 0.000 0.624 100 A CB -0.982 17.777 19.000 -0.401 0.000 0.822 100 A HN 0.424 nan 8.150 nan 0.000 0.444 101 F N 2.135 121.944 119.950 -0.235 0.000 2.095 101 F HA -0.235 4.292 4.527 -0.000 0.000 0.298 101 F C 2.767 178.484 175.800 -0.137 0.000 1.104 101 F CA 2.178 60.076 58.000 -0.169 0.000 1.232 101 F CB -0.448 38.492 39.000 -0.100 0.000 0.987 101 F HN 0.320 nan 8.300 nan 0.000 0.475 102 S N -0.180 115.472 115.700 -0.080 0.000 2.423 102 S HA -0.203 4.267 4.470 0.000 0.000 0.231 102 S C 1.926 176.417 174.600 -0.181 0.000 1.014 102 S CA 1.249 59.351 58.200 -0.164 0.000 0.965 102 S CB -0.791 62.377 63.200 -0.054 0.000 0.785 102 S HN 0.530 nan 8.310 nan 0.000 0.495 103 M N 0.839 120.331 119.600 -0.180 0.000 2.619 103 M HA 0.193 4.673 4.480 0.000 0.000 0.251 103 M C 1.643 177.865 176.300 -0.129 0.000 1.106 103 M CA 0.782 56.010 55.300 -0.120 0.000 1.086 103 M CB -0.088 32.464 32.600 -0.081 0.000 1.465 103 M HN 0.682 nan 8.290 nan 0.000 0.506 104 G N 0.956 109.611 108.800 -0.242 0.000 2.179 104 G HA2 -0.229 3.731 3.960 0.000 0.000 0.220 104 G HA3 -0.229 3.731 3.960 0.000 0.000 0.220 104 G C 0.089 174.874 174.900 -0.191 0.000 0.990 104 G CA -0.128 44.854 45.100 -0.197 0.000 0.646 104 G HN 0.387 nan 8.290 nan 0.000 0.517 105 K N 1.664 121.861 120.400 -0.339 0.000 2.466 105 K HA 0.305 4.625 4.320 0.000 0.000 0.278 105 K C 0.522 177.054 176.600 -0.112 0.000 1.048 105 K CA 0.373 56.475 56.287 -0.308 0.000 1.088 105 K CB 0.360 32.497 32.500 -0.604 0.000 0.884 105 K HN 0.097 nan 8.250 nan 0.000 0.478 106 K N 2.674 123.057 120.400 -0.029 0.000 2.110 106 K HA 0.148 4.468 4.320 0.000 0.000 0.263 106 K C -0.421 176.195 176.600 0.027 0.000 0.975 106 K CA -0.445 55.848 56.287 0.010 0.000 0.895 106 K CB 1.406 33.918 32.500 0.021 0.000 1.060 106 K HN 0.879 nan 8.250 nan 0.000 0.448 107 S N -0.035 115.690 115.700 0.041 0.000 2.593 107 S HA 0.084 4.554 4.470 0.000 0.000 0.300 107 S C 1.158 175.775 174.600 0.029 0.000 1.267 107 S CA 0.363 58.584 58.200 0.036 0.000 1.065 107 S CB -0.178 63.043 63.200 0.035 0.000 0.807 107 S HN 0.882 nan 8.310 nan 0.000 0.499 108 G N 1.914 110.730 108.800 0.027 0.000 2.212 108 G HA2 -0.252 3.708 3.960 0.000 0.000 0.267 108 G HA3 -0.252 3.708 3.960 0.000 0.000 0.267 108 G C -0.028 174.888 174.900 0.027 0.000 1.002 108 G CA 0.653 45.768 45.100 0.025 0.000 0.729 108 G HN 0.766 nan 8.290 nan 0.000 0.517 109 K N 0.237 120.658 120.400 0.035 0.000 2.259 109 K HA 0.414 4.734 4.320 0.000 0.000 0.249 109 K C 0.626 177.250 176.600 0.039 0.000 0.942 109 K CA -0.783 55.523 56.287 0.030 0.000 0.816 109 K CB 1.859 34.380 32.500 0.034 0.000 1.155 109 K HN 0.545 nan 8.250 nan 0.000 0.428 110 K N 0.956 121.342 120.400 -0.024 0.000 2.219 110 K HA 0.400 4.720 4.320 0.000 0.000 0.258 110 K C -0.205 176.276 176.600 -0.197 0.000 1.008 110 K CA -0.335 55.889 56.287 -0.106 0.000 0.928 110 K CB 0.244 32.606 32.500 -0.231 0.000 0.983 110 K HN 0.479 nan 8.250 nan 0.000 0.484 111 F N -1.207 118.477 119.950 -0.443 0.000 2.588 111 F HA 0.649 5.177 4.527 0.000 0.000 0.314 111 F C -1.530 173.915 175.800 -0.592 0.000 1.069 111 F CA -1.539 56.170 58.000 -0.484 0.000 0.931 111 F CB 1.121 40.038 39.000 -0.139 0.000 1.260 111 F HN 0.283 nan 8.300 nan 0.000 0.465 112 F N 1.853 121.894 119.950 0.152 0.000 2.480 112 F HA 0.786 5.313 4.527 -0.000 0.000 0.329 112 F C -0.465 175.428 175.800 0.155 0.000 1.091 112 F CA -1.293 56.733 58.000 0.044 0.000 0.972 112 F CB 2.030 41.045 39.000 0.025 0.000 1.150 112 F HN 0.425 nan 8.300 nan 0.000 0.467 113 V N 0.921 121.002 119.914 0.278 0.000 2.971 113 V HA 0.757 4.877 4.120 0.000 0.000 0.309 113 V C -0.535 175.624 176.094 0.109 0.000 1.130 113 V CA -0.670 61.766 62.300 0.228 0.000 0.964 113 V CB 2.181 34.189 31.823 0.308 0.000 1.029 113 V HN 0.848 nan 8.190 nan 0.000 0.427 114 T N 1.120 115.669 114.554 -0.009 0.000 2.900 114 T HA 0.390 4.740 4.350 0.000 0.000 0.303 114 T C 0.042 174.618 174.700 -0.206 0.000 1.142 114 T CA -0.323 61.703 62.100 -0.124 0.000 1.007 114 T CB 1.635 70.357 68.868 -0.242 0.000 1.156 114 T HN 0.882 nan 8.240 nan 0.000 0.490 115 N N 1.737 120.362 118.700 -0.125 0.000 2.236 115 N HA 0.087 4.827 4.740 0.000 0.000 0.196 115 N C 0.407 175.931 175.510 0.024 0.000 1.114 115 N CA 0.050 53.079 53.050 -0.036 0.000 0.859 115 N CB -0.389 38.115 38.487 0.028 0.000 0.982 115 N HN 0.806 nan 8.380 nan 0.000 0.493 116 H N -1.219 117.880 119.070 0.050 0.000 3.211 116 H HA -0.171 4.384 4.556 -0.000 0.000 0.240 116 H C -0.526 174.822 175.328 0.035 0.000 1.148 116 H CA 1.190 57.262 56.048 0.039 0.000 1.160 116 H CB -1.619 28.162 29.762 0.031 0.000 1.232 116 H HN 0.640 nan 8.280 nan 0.000 0.321 117 E N 1.106 121.365 120.200 0.098 0.000 2.301 117 E HA 0.370 4.720 4.350 0.000 0.000 0.275 117 E C 0.029 176.673 176.600 0.073 0.000 1.030 117 E CA -0.500 55.946 56.400 0.078 0.000 0.852 117 E CB 0.866 30.602 29.700 0.059 0.000 1.060 117 E HN 0.238 nan 8.360 nan 0.000 0.401 118 R N 4.279 124.815 120.500 0.060 0.000 2.460 118 R HA 0.540 4.880 4.340 0.000 0.000 0.303 118 R C -0.177 176.165 176.300 0.069 0.000 0.968 118 R CA -0.381 55.752 56.100 0.055 0.000 0.889 118 R CB 1.393 31.689 30.300 -0.006 0.000 1.123 118 R HN 0.587 nan 8.270 nan 0.000 0.455 119 M N -0.139 119.542 119.600 0.136 0.000 2.833 119 M HA 0.531 5.011 4.480 0.000 0.000 0.270 119 M C -3.008 173.452 176.300 0.266 0.000 1.209 119 M CA -2.490 52.893 55.300 0.139 0.000 0.826 119 M CB 2.254 34.909 32.600 0.090 0.000 1.657 119 M HN 0.151 nan 8.290 nan 0.000 0.492 120 P HA 0.148 nan 4.420 nan 0.000 0.272 120 P C -0.008 177.286 177.300 -0.010 0.000 1.223 120 P CA -0.250 62.955 63.100 0.175 0.000 0.784 120 P CB 0.293 32.046 31.700 0.087 0.000 0.923 121 F N 2.691 122.315 119.950 -0.543 0.000 2.115 121 F HA -0.292 4.235 4.527 0.000 0.000 0.300 121 F C 2.225 177.823 175.800 -0.337 0.000 1.092 121 F CA 2.637 60.144 58.000 -0.821 0.000 1.245 121 F CB -0.935 37.468 39.000 -0.996 0.000 0.995 121 F HN 0.317 nan 8.300 nan 0.000 0.481 122 S N -0.366 115.188 115.700 -0.243 0.000 2.383 122 S HA -0.247 4.223 4.470 0.000 0.000 0.229 122 S C 1.971 176.427 174.600 -0.239 0.000 1.030 122 S CA 1.442 59.495 58.200 -0.244 0.000 1.002 122 S CB -0.729 62.420 63.200 -0.085 0.000 0.829 122 S HN 0.530 nan 8.310 nan 0.000 0.467 123 K N 0.569 120.873 120.400 -0.161 0.000 2.288 123 K HA 0.117 4.437 4.320 0.000 0.000 0.201 123 K C 1.981 178.498 176.600 -0.138 0.000 1.048 123 K CA 0.923 57.145 56.287 -0.109 0.000 0.956 123 K CB -0.248 32.228 32.500 -0.040 0.000 0.746 123 K HN 0.304 nan 8.250 nan 0.000 0.461 124 V N 1.710 121.495 119.914 -0.215 0.000 2.346 124 V HA -0.196 3.924 4.120 0.000 0.000 0.244 124 V C 1.990 177.910 176.094 -0.290 0.000 1.037 124 V CA 1.536 63.718 62.300 -0.198 0.000 1.029 124 V CB -0.314 31.410 31.823 -0.166 0.000 0.663 124 V HN 0.244 nan 8.190 nan 0.000 0.454 125 K N 0.618 120.718 120.400 -0.500 0.000 2.063 125 K HA -0.148 4.172 4.320 0.000 0.000 0.208 125 K C 2.311 178.770 176.600 -0.234 0.000 1.048 125 K CA 1.567 57.600 56.287 -0.422 0.000 0.928 125 K CB -0.428 31.755 32.500 -0.530 0.000 0.713 125 K HN 0.467 nan 8.250 nan 0.000 0.442 126 A N 1.466 124.167 122.820 -0.197 0.000 1.898 126 A HA -0.146 4.174 4.320 0.000 0.000 0.216 126 A C 2.110 179.645 177.584 -0.082 0.000 1.181 126 A CA 1.064 53.031 52.037 -0.117 0.000 0.620 126 A CB -0.496 18.448 19.000 -0.094 0.000 0.819 126 A HN 0.200 nan 8.150 nan 0.000 0.442 127 L N -0.101 121.074 121.223 -0.080 0.000 2.017 127 L HA -0.161 4.179 4.340 0.000 0.000 0.208 127 L C 2.468 179.318 176.870 -0.032 0.000 1.073 127 L CA 2.140 56.956 54.840 -0.040 0.000 0.745 127 L CB -0.904 41.138 42.059 -0.027 0.000 0.894 127 L HN 0.484 nan 8.230 nan 0.000 0.432 128 c N -1.717 116.839 118.600 -0.073 0.000 2.435 128 c HA -0.092 4.478 4.570 0.000 0.000 0.279 128 c C 3.150 177.194 174.090 -0.075 0.000 1.321 128 c CA 1.008 57.284 56.329 -0.089 0.000 1.752 128 c CB -1.026 41.386 42.510 -0.163 0.000 1.959 128 c HN 0.690 nan 8.230 nan 0.000 0.500 129 S N 0.430 116.083 115.700 -0.078 0.000 2.368 129 S HA -0.176 4.294 4.470 0.000 0.000 0.225 129 S C 1.808 176.400 174.600 -0.014 0.000 1.030 129 S CA 1.521 59.688 58.200 -0.055 0.000 0.999 129 S CB -0.270 62.892 63.200 -0.063 0.000 0.844 129 S HN 0.678 nan 8.310 nan 0.000 0.459 130 E N 0.494 120.691 120.200 -0.006 0.000 2.085 130 E HA -0.130 4.220 4.350 0.000 0.000 0.194 130 E C 1.689 178.319 176.600 0.050 0.000 0.994 130 E CA 1.298 57.708 56.400 0.016 0.000 0.801 130 E CB -0.282 29.426 29.700 0.014 0.000 0.743 130 E HN 0.512 nan 8.360 nan 0.000 0.453 131 L N 0.400 121.674 121.223 0.085 0.000 2.650 131 L HA 0.076 4.416 4.340 0.000 0.000 0.235 131 L C 0.199 177.220 176.870 0.252 0.000 1.149 131 L CA -0.070 54.875 54.840 0.174 0.000 0.887 131 L CB -0.105 42.125 42.059 0.285 0.000 1.021 131 L HN 0.076 nan 8.230 nan 0.000 0.441 132 R N -0.521 120.061 120.500 0.137 0.000 3.776 132 R HA -0.136 4.204 4.340 0.000 0.000 0.312 132 R C 0.344 176.710 176.300 0.111 0.000 1.181 132 R CA 0.773 56.945 56.100 0.119 0.000 0.836 132 R CB -2.538 27.840 30.300 0.130 0.000 1.324 132 R HN 0.518 nan 8.270 nan 0.000 0.501 133 G N -1.007 107.756 108.800 -0.062 0.000 3.107 133 G HA2 0.754 4.714 3.960 0.000 0.000 0.232 133 G HA3 0.754 4.714 3.960 0.000 0.000 0.232 133 G C -0.285 174.402 174.900 -0.354 0.000 1.339 133 G CA 0.407 45.193 45.100 -0.524 0.000 1.033 133 G HN 0.250 nan 8.290 nan 0.000 0.567 134 T N -3.385 110.921 114.554 -0.414 0.000 2.864 134 T HA 0.559 4.909 4.350 0.000 0.000 0.299 134 T C -0.538 174.042 174.700 -0.201 0.000 1.166 134 T CA -0.610 61.352 62.100 -0.230 0.000 1.007 134 T CB 1.322 70.099 68.868 -0.152 0.000 1.219 134 T HN 0.570 nan 8.240 nan 0.000 0.506 135 V N 1.820 121.664 119.914 -0.117 0.000 2.673 135 V HA 0.457 4.577 4.120 0.000 0.000 0.303 135 V C 1.434 177.522 176.094 -0.011 0.000 1.046 135 V CA -0.263 62.003 62.300 -0.056 0.000 1.126 135 V CB -0.034 31.790 31.823 0.003 0.000 0.934 135 V HN 1.282 nan 8.190 nan 0.000 0.487 136 A N 6.605 129.427 122.820 0.003 0.000 2.567 136 A HA 0.357 4.677 4.320 0.000 0.000 0.240 136 A C -0.173 177.398 177.584 -0.022 0.000 1.053 136 A CA 0.447 52.496 52.037 0.021 0.000 0.755 136 A CB -0.404 18.529 19.000 -0.112 0.000 0.978 136 A HN 0.743 nan 8.150 nan 0.000 0.507 137 I N 4.750 125.343 120.570 0.038 0.000 2.468 137 I HA 0.295 4.465 4.170 0.000 0.000 0.285 137 I C -2.517 173.638 176.117 0.064 0.000 1.039 137 I CA -2.068 59.254 61.300 0.037 0.000 1.074 137 I CB 2.649 40.691 38.000 0.071 0.000 1.228 137 I HN 0.404 nan 8.210 nan 0.000 0.436 138 P HA 0.341 nan 4.420 nan 0.000 0.286 138 P C -0.125 177.295 177.300 0.200 0.000 1.269 138 P CA -0.617 62.546 63.100 0.105 0.000 0.787 138 P CB 0.992 32.797 31.700 0.174 0.000 0.920 139 R N 1.939 122.468 120.500 0.049 0.000 2.334 139 R HA 0.221 4.561 4.340 0.000 0.000 0.212 139 R C 0.129 176.324 176.300 -0.175 0.000 0.897 139 R CA 0.221 56.349 56.100 0.047 0.000 1.056 139 R CB -0.434 29.870 30.300 0.007 0.000 1.046 139 R HN 0.686 nan 8.270 nan 0.000 0.513 140 N N -2.982 115.361 118.700 -0.595 0.000 3.179 140 N HA 0.187 4.927 4.740 0.000 0.000 0.250 140 N C 0.101 174.963 175.510 -1.079 0.000 1.507 140 N CA -0.111 52.357 53.050 -0.970 0.000 0.883 140 N CB 0.143 38.428 38.487 -0.335 0.000 1.435 140 N HN -0.218 nan 8.380 nan 0.000 0.532 141 A N -0.566 121.840 122.820 -0.690 0.000 1.972 141 A HA -0.179 4.141 4.320 0.000 0.000 0.219 141 A C 1.716 179.225 177.584 -0.125 0.000 1.169 141 A CA 1.748 53.637 52.037 -0.246 0.000 0.635 141 A CB -0.883 18.096 19.000 -0.036 0.000 0.810 141 A HN 0.758 nan 8.150 nan 0.000 0.446 142 E N 0.030 120.160 120.200 -0.116 0.000 2.047 142 E HA -0.200 4.150 4.350 0.000 0.000 0.191 142 E C 1.883 178.481 176.600 -0.003 0.000 0.987 142 E CA 1.411 57.789 56.400 -0.035 0.000 0.799 142 E CB -0.155 29.534 29.700 -0.019 0.000 0.752 142 E HN 0.765 nan 8.360 nan 0.000 0.449 143 E N 0.313 120.503 120.200 -0.018 0.000 2.153 143 E HA -0.185 4.165 4.350 0.000 0.000 0.194 143 E C 1.929 178.507 176.600 -0.036 0.000 0.988 143 E CA 0.967 57.411 56.400 0.073 0.000 0.811 143 E CB -0.181 29.583 29.700 0.106 0.000 0.746 143 E HN 0.174 nan 8.360 nan 0.000 0.466 144 N N 1.230 119.899 118.700 -0.053 0.000 2.244 144 N HA -0.175 4.565 4.740 0.000 0.000 0.183 144 N C 1.654 177.167 175.510 0.004 0.000 1.016 144 N CA 1.124 54.190 53.050 0.027 0.000 0.866 144 N CB 0.102 38.709 38.487 0.199 0.000 0.980 144 N HN -0.020 nan 8.380 nan 0.000 0.430 145 K N -0.413 119.991 120.400 0.007 0.000 2.116 145 K HA 0.070 4.390 4.320 0.000 0.000 0.203 145 K C 1.857 178.463 176.600 0.010 0.000 1.052 145 K CA 0.902 57.199 56.287 0.016 0.000 0.952 145 K CB -0.159 32.355 32.500 0.023 0.000 0.729 145 K HN 0.204 nan 8.250 nan 0.000 0.446 146 A N 1.462 124.298 122.820 0.027 0.000 1.883 146 A HA -0.161 4.159 4.320 0.000 0.000 0.217 146 A C 2.062 179.636 177.584 -0.017 0.000 1.186 146 A CA 1.540 53.632 52.037 0.093 0.000 0.624 146 A CB -0.636 18.538 19.000 0.289 0.000 0.822 146 A HN 0.327 nan 8.150 nan 0.000 0.444 147 I N -0.729 119.662 120.570 -0.299 0.000 2.179 147 I HA -0.322 3.848 4.170 0.000 0.000 0.242 147 I C 2.835 178.854 176.117 -0.165 0.000 1.088 147 I CA 1.857 62.892 61.300 -0.442 0.000 1.357 147 I CB -0.440 37.186 38.000 -0.622 0.000 1.051 147 I HN 0.544 nan 8.210 nan 0.000 0.409 148 Q N 1.127 120.869 119.800 -0.097 0.000 2.077 148 Q HA -0.277 4.064 4.340 0.000 0.000 0.206 148 Q C 2.017 178.017 176.000 0.000 0.000 0.989 148 Q CA 1.992 57.775 55.803 -0.033 0.000 0.853 148 Q CB -0.010 28.726 28.738 -0.003 0.000 0.907 148 Q HN 0.543 nan 8.270 nan 0.000 0.418 149 E N -0.724 119.486 120.200 0.016 0.000 2.150 149 E HA -0.130 4.220 4.350 0.000 0.000 0.193 149 E C 2.049 178.689 176.600 0.067 0.000 0.985 149 E CA 1.138 57.564 56.400 0.043 0.000 0.814 149 E CB 0.207 29.937 29.700 0.050 0.000 0.752 149 E HN 0.214 nan 8.360 nan 0.000 0.466 150 V N 1.188 121.143 119.914 0.068 0.000 2.323 150 V HA -0.198 3.922 4.120 0.000 0.000 0.244 150 V C 2.261 178.405 176.094 0.082 0.000 1.041 150 V CA 1.816 64.172 62.300 0.093 0.000 1.025 150 V CB -0.484 31.413 31.823 0.122 0.000 0.656 150 V HN 0.290 nan 8.190 nan 0.000 0.451 151 A N -1.609 121.236 122.820 0.042 0.000 1.897 151 A HA -0.147 4.173 4.320 0.000 0.000 0.215 151 A C 1.851 179.501 177.584 0.110 0.000 1.181 151 A CA 1.863 53.930 52.037 0.051 0.000 0.620 151 A CB -0.209 18.790 19.000 -0.002 0.000 0.821 151 A HN 0.537 nan 8.150 nan 0.000 0.443 152 K N -2.404 118.042 120.400 0.077 0.000 3.658 152 K HA -0.202 4.118 4.320 0.000 0.000 0.372 152 K C 0.552 177.179 176.600 0.045 0.000 0.598 152 K CA 1.927 58.254 56.287 0.066 0.000 1.635 152 K CB -2.087 30.463 32.500 0.084 0.000 1.178 152 K HN 0.752 nan 8.250 nan 0.000 0.470 153 T N -1.592 112.994 114.554 0.052 0.000 2.883 153 T HA 0.506 4.856 4.350 0.000 0.000 0.284 153 T C 0.053 174.765 174.700 0.020 0.000 1.041 153 T CA -0.336 61.787 62.100 0.037 0.000 1.007 153 T CB 1.781 70.677 68.868 0.047 0.000 1.220 153 T HN 0.237 nan 8.240 nan 0.000 0.552 154 S N 0.029 115.741 115.700 0.020 0.000 2.558 154 S HA 0.469 4.939 4.470 0.000 0.000 0.293 154 S C 0.071 174.642 174.600 -0.048 0.000 1.292 154 S CA -0.516 57.665 58.200 -0.031 0.000 1.063 154 S CB -0.556 62.640 63.200 -0.007 0.000 0.831 154 S HN 1.474 nan 8.310 nan 0.000 0.499 155 A N 2.664 125.392 122.820 -0.154 0.000 2.486 155 A HA 0.695 5.015 4.320 0.000 0.000 0.300 155 A C -0.617 176.851 177.584 -0.193 0.000 1.048 155 A CA -0.955 51.007 52.037 -0.126 0.000 0.696 155 A CB 0.740 19.708 19.000 -0.054 0.000 1.278 155 A HN 0.740 nan 8.150 nan 0.000 0.405 156 F N 1.098 121.057 119.950 0.015 0.000 2.506 156 F HA 0.401 4.928 4.527 -0.000 0.000 0.351 156 F C 0.568 176.343 175.800 -0.041 0.000 1.136 156 F CA 0.528 58.539 58.000 0.018 0.000 1.298 156 F CB 0.659 39.814 39.000 0.259 0.000 1.145 156 F HN 0.344 nan 8.300 nan 0.000 0.593 157 L N 1.414 122.708 121.223 0.118 0.000 2.322 157 L HA 0.462 4.802 4.340 0.000 0.000 0.269 157 L C 0.847 177.786 176.870 0.115 0.000 1.012 157 L CA -0.975 53.832 54.840 -0.056 0.000 0.815 157 L CB 1.570 43.382 42.059 -0.412 0.000 1.295 157 L HN 0.722 nan 8.230 nan 0.000 0.438 158 G N 2.516 111.385 108.800 0.115 0.000 3.353 158 G HA2 0.408 4.368 3.960 0.000 0.000 0.247 158 G HA3 0.408 4.368 3.960 0.000 0.000 0.247 158 G C -0.119 174.894 174.900 0.189 0.000 1.025 158 G CA 0.097 45.333 45.100 0.226 0.000 1.863 158 G HN 0.339 nan 8.290 nan 0.000 0.635 159 I N 0.822 121.432 120.570 0.066 0.000 2.569 159 I HA 0.523 4.693 4.170 0.000 0.000 0.290 159 I C -0.158 175.982 176.117 0.038 0.000 1.088 159 I CA -0.673 60.655 61.300 0.047 0.000 1.047 159 I CB 2.727 40.687 38.000 -0.068 0.000 1.237 159 I HN 0.193 nan 8.210 nan 0.000 0.421 160 T N 0.138 114.750 114.554 0.097 0.000 2.821 160 T HA 0.366 4.716 4.350 0.000 0.000 0.306 160 T C -1.056 173.542 174.700 -0.171 0.000 1.313 160 T CA -0.723 61.380 62.100 0.006 0.000 1.012 160 T CB 2.118 70.874 68.868 -0.186 0.000 1.298 160 T HN 0.657 nan 8.240 nan 0.000 0.502 161 D N -0.450 119.638 120.400 -0.520 0.000 2.696 161 D HA 0.180 4.820 4.640 0.000 0.000 0.269 161 D C 0.630 176.710 176.300 -0.366 0.000 1.319 161 D CA -0.421 53.165 54.000 -0.689 0.000 0.826 161 D CB 0.164 40.088 40.800 -1.460 0.000 1.086 161 D HN 0.770 nan 8.370 nan 0.000 0.481 162 E N 0.034 120.101 120.200 -0.221 0.000 2.110 162 E HA -0.103 4.247 4.350 0.000 0.000 0.193 162 E C 1.907 178.445 176.600 -0.104 0.000 0.988 162 E CA 0.909 57.229 56.400 -0.132 0.000 0.804 162 E CB 0.304 29.959 29.700 -0.076 0.000 0.745 162 E HN 0.138 nan 8.360 nan 0.000 0.458 163 V N 0.570 120.425 119.914 -0.098 0.000 2.307 163 V HA -0.120 4.000 4.120 0.000 0.000 0.245 163 V C 0.986 177.032 176.094 -0.079 0.000 1.045 163 V CA 1.409 63.668 62.300 -0.069 0.000 1.024 163 V CB -0.075 31.718 31.823 -0.049 0.000 0.651 163 V HN 0.158 nan 8.190 nan 0.000 0.449 164 T N 0.137 114.624 114.554 -0.111 0.000 3.050 164 T HA 0.317 4.667 4.350 0.000 0.000 0.310 164 T C -0.705 173.900 174.700 -0.158 0.000 0.978 164 T CA -0.444 61.593 62.100 -0.105 0.000 1.013 164 T CB 1.840 70.662 68.868 -0.078 0.000 1.000 164 T HN 0.317 nan 8.240 nan 0.000 0.447 165 E N 1.780 121.894 120.200 -0.143 0.000 2.529 165 E HA 0.335 4.685 4.350 0.000 0.000 0.259 165 E C 1.437 177.938 176.600 -0.165 0.000 0.966 165 E CA 1.866 58.164 56.400 -0.171 0.000 0.937 165 E CB -0.221 29.413 29.700 -0.110 0.000 0.923 165 E HN 0.911 nan 8.360 nan 0.000 0.468 166 G N 4.089 112.757 108.800 -0.220 0.000 2.299 166 G HA2 -0.265 3.695 3.960 0.000 0.000 0.237 166 G HA3 -0.265 3.695 3.960 0.000 0.000 0.237 166 G C 0.012 174.853 174.900 -0.099 0.000 1.027 166 G CA 0.251 45.280 45.100 -0.119 0.000 0.619 166 G HN 0.530 nan 8.290 nan 0.000 0.513 167 Q N 0.861 120.551 119.800 -0.183 0.000 2.571 167 Q HA 0.512 4.852 4.340 0.000 0.000 0.222 167 Q C -0.436 175.463 176.000 -0.169 0.000 1.167 167 Q CA -0.318 55.425 55.803 -0.099 0.000 0.966 167 Q CB 0.061 28.754 28.738 -0.075 0.000 1.274 167 Q HN 0.385 nan 8.270 nan 0.000 0.552 168 F N 2.201 122.162 119.950 0.020 0.000 2.471 168 F HA 0.240 4.767 4.527 -0.000 0.000 0.353 168 F C 0.846 176.616 175.800 -0.050 0.000 1.113 168 F CA 0.458 58.475 58.000 0.028 0.000 1.262 168 F CB 0.551 39.648 39.000 0.163 0.000 1.146 168 F HN 0.220 nan 8.300 nan 0.000 0.578 169 M N 2.489 122.116 119.600 0.044 0.000 2.631 169 M HA 0.329 4.809 4.480 0.000 0.000 0.288 169 M C -1.043 175.219 176.300 -0.063 0.000 1.260 169 M CA -1.012 54.254 55.300 -0.056 0.000 0.842 169 M CB 2.015 34.614 32.600 -0.002 0.000 1.743 169 M HN 0.423 nan 8.290 nan 0.000 0.461 170 Y N -0.133 120.235 120.300 0.113 0.000 2.326 170 Y HA 0.181 4.731 4.550 0.000 0.000 0.333 170 Y C 1.651 177.599 175.900 0.081 0.000 1.240 170 Y CA -0.556 57.600 58.100 0.094 0.000 1.365 170 Y CB 0.608 39.117 38.460 0.081 0.000 1.289 170 Y HN 0.511 nan 8.280 nan 0.000 0.548 171 V N -1.960 118.108 119.914 0.256 0.000 2.809 171 V HA -0.171 3.949 4.120 0.000 0.000 0.256 171 V C 1.349 177.523 176.094 0.133 0.000 1.080 171 V CA 1.849 64.257 62.300 0.180 0.000 1.102 171 V CB -1.260 30.679 31.823 0.194 0.000 0.705 171 V HN 0.962 nan 8.190 nan 0.000 0.475 172 T N -2.081 112.560 114.554 0.145 0.000 3.129 172 T HA 0.496 4.846 4.350 0.000 0.000 0.251 172 T C 1.044 175.805 174.700 0.102 0.000 1.117 172 T CA 0.523 62.672 62.100 0.082 0.000 1.034 172 T CB -0.478 68.404 68.868 0.024 0.000 0.968 172 T HN 1.831 nan 8.240 nan 0.000 0.526 173 G N -0.572 108.325 108.800 0.162 0.000 2.788 173 G HA2 0.457 4.417 3.960 0.000 0.000 0.686 173 G HA3 0.457 4.417 3.960 0.000 0.000 0.686 173 G C -0.022 175.016 174.900 0.230 0.000 1.147 173 G CA -0.620 44.571 45.100 0.151 0.000 0.755 173 G HN 1.859 nan 8.290 nan 0.000 0.634 174 G N 0.435 109.350 108.800 0.192 0.000 2.617 174 G HA2 0.347 4.307 3.960 0.000 0.000 0.686 174 G HA3 0.347 4.307 3.960 0.000 0.000 0.686 174 G C -0.137 174.870 174.900 0.178 0.000 1.214 174 G CA 0.110 45.344 45.100 0.223 0.000 0.796 174 G HN 1.051 nan 8.290 nan 0.000 0.654 175 R N -0.647 119.926 120.500 0.123 0.000 2.637 175 R HA 0.452 4.792 4.340 0.000 0.000 0.269 175 R C 0.369 176.657 176.300 -0.021 0.000 1.089 175 R CA -0.780 55.342 56.100 0.038 0.000 1.177 175 R CB 0.509 30.845 30.300 0.060 0.000 1.091 175 R HN 0.423 nan 8.270 nan 0.000 0.540 176 L N 2.335 123.494 121.223 -0.106 0.000 2.456 176 L HA 0.016 4.356 4.340 0.000 0.000 0.277 176 L C 1.007 177.934 176.870 0.095 0.000 1.124 176 L CA 0.739 55.491 54.840 -0.147 0.000 0.880 176 L CB 0.741 42.777 42.059 -0.038 0.000 1.192 176 L HN 0.802 nan 8.230 nan 0.000 0.463 177 T N 2.169 116.884 114.554 0.269 0.000 3.595 177 T HA 0.014 4.364 4.350 0.000 0.000 0.185 177 T C 0.576 175.406 174.700 0.216 0.000 0.714 177 T CA -0.014 62.237 62.100 0.252 0.000 2.571 177 T CB -0.651 68.396 68.868 0.299 0.000 2.075 177 T HN 0.318 nan 8.240 nan 0.000 0.333 178 Y N 3.146 123.535 120.300 0.147 0.000 2.993 178 Y HA 0.237 4.787 4.550 0.000 0.000 0.340 178 Y C 0.262 176.134 175.900 -0.046 0.000 1.273 178 Y CA 0.568 58.700 58.100 0.052 0.000 1.545 178 Y CB 0.140 38.651 38.460 0.086 0.000 1.275 178 Y HN 0.811 nan 8.280 nan 0.000 0.617 179 S N 3.441 118.393 115.700 -1.247 0.000 2.550 179 S HA 0.408 4.878 4.470 0.000 0.000 0.270 179 S C -1.146 172.249 174.600 -2.009 0.000 1.145 179 S CA -1.013 56.191 58.200 -1.661 0.000 0.852 179 S CB 1.841 64.531 63.200 -0.850 0.000 1.119 179 S HN 0.710 nan 8.310 nan 0.000 0.465 180 N N 0.298 117.470 118.700 -2.547 0.000 2.636 180 N HA 0.309 5.049 4.740 0.000 0.000 0.287 180 N C -1.800 172.996 175.510 -1.190 0.000 1.817 180 N CA -0.438 51.671 53.050 -1.568 0.000 0.842 180 N CB 0.180 37.917 38.487 -1.249 0.000 1.353 180 N HN 0.725 nan 8.380 nan 0.000 0.500 181 W N 1.845 122.712 121.300 -0.721 0.000 2.223 181 W HA 0.171 4.831 4.660 0.000 0.000 0.334 181 W C 1.191 177.578 176.519 -0.220 0.000 1.334 181 W CA -0.459 56.680 57.345 -0.344 0.000 1.246 181 W CB 0.586 29.888 29.460 -0.263 0.000 1.184 181 W HN 0.039 nan 8.180 nan 0.000 0.563 182 K N 3.746 124.246 120.400 0.167 0.000 2.319 182 K HA 0.024 4.344 4.320 0.000 0.000 0.265 182 K C 0.490 177.130 176.600 0.066 0.000 1.000 182 K CA -0.581 55.753 56.287 0.079 0.000 0.943 182 K CB 0.466 33.020 32.500 0.090 0.000 0.950 182 K HN 0.399 nan 8.250 nan 0.000 0.485 183 K N 2.592 123.005 120.400 0.021 0.000 2.530 183 K HA -0.185 4.135 4.320 0.000 0.000 0.280 183 K C -0.615 175.978 176.600 -0.012 0.000 1.004 183 K CA 1.104 57.391 56.287 -0.001 0.000 1.071 183 K CB 0.180 32.675 32.500 -0.009 0.000 0.876 183 K HN 0.776 nan 8.250 nan 0.000 0.487 184 D N 0.937 121.313 120.400 -0.040 0.000 2.911 184 D HA -0.150 4.490 4.640 0.000 0.000 0.199 184 D C -0.637 175.601 176.300 -0.103 0.000 1.041 184 D CA 1.299 55.261 54.000 -0.063 0.000 1.013 184 D CB -0.371 40.404 40.800 -0.040 0.000 1.093 184 D HN 0.623 nan 8.370 nan 0.000 0.431 185 E N 0.665 120.802 120.200 -0.105 0.000 2.222 185 E HA 0.436 4.787 4.350 0.000 0.000 0.272 185 E C -2.131 174.095 176.600 -0.623 0.000 0.982 185 E CA -1.495 54.785 56.400 -0.200 0.000 0.842 185 E CB 1.272 31.000 29.700 0.047 0.000 1.144 185 E HN 0.120 nan 8.360 nan 0.000 0.397 186 P HA 0.151 nan 4.420 nan 0.000 0.284 186 P C -0.170 176.949 177.300 -0.302 0.000 1.253 186 P CA -0.280 62.399 63.100 -0.701 0.000 0.800 186 P CB 0.802 31.867 31.700 -1.060 0.000 0.961 187 N N 0.718 119.336 118.700 -0.137 0.000 2.181 187 N HA -0.008 4.732 4.740 0.000 0.000 0.207 187 N C 0.047 175.540 175.510 -0.028 0.000 1.182 187 N CA -0.110 52.894 53.050 -0.077 0.000 0.893 187 N CB -0.760 37.691 38.487 -0.059 0.000 1.032 187 N HN 0.316 nan 8.380 nan 0.000 0.513 188 D N 0.476 120.880 120.400 0.007 0.000 2.697 188 D HA -0.169 4.471 4.640 0.000 0.000 0.235 188 D C -0.224 176.082 176.300 0.010 0.000 1.167 188 D CA 0.750 54.763 54.000 0.022 0.000 0.656 188 D CB -1.199 39.603 40.800 0.004 0.000 1.025 188 D HN 0.393 nan 8.370 nan 0.000 0.419 189 V N -1.199 118.723 119.914 0.015 0.000 2.999 189 V HA 0.618 4.738 4.120 0.000 0.000 0.307 189 V C 1.998 178.101 176.094 0.015 0.000 1.084 189 V CA 0.274 62.581 62.300 0.011 0.000 1.155 189 V CB 0.985 32.816 31.823 0.014 0.000 0.975 189 V HN 0.869 nan 8.190 nan 0.000 0.490 190 G N 4.107 112.913 108.800 0.009 0.000 2.672 190 G HA2 -0.376 3.584 3.960 0.000 0.000 0.324 190 G HA3 -0.376 3.584 3.960 0.000 0.000 0.324 190 G C 1.200 176.106 174.900 0.009 0.000 1.286 190 G CA 1.906 47.012 45.100 0.010 0.000 1.004 190 G HN 2.356 nan 8.290 nan 0.000 0.548 191 S N 0.350 116.058 115.700 0.013 0.000 2.465 191 S HA 0.370 4.840 4.470 0.000 0.000 0.241 191 S C 1.538 176.145 174.600 0.011 0.000 1.000 191 S CA 1.353 59.560 58.200 0.012 0.000 0.964 191 S CB -0.364 62.845 63.200 0.016 0.000 0.763 191 S HN 2.732 nan 8.310 nan 0.000 0.512 192 G N -0.236 108.573 108.800 0.016 0.000 2.379 192 G HA2 0.288 4.248 3.960 0.000 0.000 0.609 192 G HA3 0.288 4.248 3.960 0.000 0.000 0.609 192 G C -1.740 173.180 174.900 0.033 0.000 1.484 192 G CA -1.061 44.048 45.100 0.015 0.000 0.921 192 G HN 0.210 nan 8.290 nan 0.000 0.658 193 E N 0.548 120.772 120.200 0.040 0.000 2.343 193 E HA 0.386 4.736 4.350 0.000 0.000 0.260 193 E C -0.906 175.747 176.600 0.087 0.000 0.908 193 E CA -0.720 55.725 56.400 0.076 0.000 0.814 193 E CB 1.787 31.544 29.700 0.095 0.000 1.302 193 E HN 0.347 nan 8.360 nan 0.000 0.408 194 D N 0.932 121.361 120.400 0.049 0.000 2.433 194 D HA 0.119 4.759 4.640 0.000 0.000 0.211 194 D C 0.045 176.356 176.300 0.018 0.000 1.114 194 D CA 0.179 54.171 54.000 -0.013 0.000 0.837 194 D CB 0.443 41.187 40.800 -0.093 0.000 0.984 194 D HN 0.240 nan 8.370 nan 0.000 0.505 195 c N 0.004 118.631 118.600 0.044 0.000 2.423 195 c HA 0.744 5.314 4.570 0.000 0.000 0.378 195 c C 0.100 174.273 174.090 0.138 0.000 1.244 195 c CA -0.636 55.658 56.329 -0.058 0.000 1.978 195 c CB 2.102 44.481 42.510 -0.219 0.000 2.252 195 c HN -0.091 nan 8.230 nan 0.000 0.526 196 V N 1.195 121.140 119.914 0.052 0.000 2.709 196 V HA 0.672 4.792 4.120 0.000 0.000 0.308 196 V C -0.155 175.851 176.094 -0.146 0.000 1.062 196 V CA -0.280 61.996 62.300 -0.040 0.000 0.901 196 V CB 2.091 33.772 31.823 -0.236 0.000 1.003 196 V HN 1.045 nan 8.190 nan 0.000 0.425 197 T N 1.846 116.245 114.554 -0.259 0.000 2.863 197 T HA 0.712 5.062 4.350 0.000 0.000 0.285 197 T C -0.563 173.936 174.700 -0.335 0.000 1.009 197 T CA -0.497 61.367 62.100 -0.393 0.000 0.989 197 T CB 1.868 70.353 68.868 -0.640 0.000 1.004 197 T HN 0.646 nan 8.240 nan 0.000 0.455 198 I N 4.715 125.087 120.570 -0.331 0.000 2.352 198 I HA 0.477 4.647 4.170 0.000 0.000 0.290 198 I C 0.457 176.509 176.117 -0.110 0.000 1.036 198 I CA -0.797 60.381 61.300 -0.203 0.000 1.336 198 I CB 0.498 38.370 38.000 -0.213 0.000 1.407 198 I HN 0.766 nan 8.210 nan 0.000 0.497 199 V N 4.370 124.267 119.914 -0.029 0.000 3.665 199 V HA 0.339 4.459 4.120 0.000 0.000 0.279 199 V C 0.518 176.612 176.094 -0.000 0.000 1.000 199 V CA -0.388 61.898 62.300 -0.025 0.000 0.935 199 V CB 0.519 32.340 31.823 -0.003 0.000 1.240 199 V HN 0.680 nan 8.190 nan 0.000 0.418 200 D N 1.391 121.795 120.400 0.006 0.000 2.856 200 D HA 0.171 4.811 4.640 0.000 0.000 0.242 200 D C 0.048 176.358 176.300 0.016 0.000 1.226 200 D CA 0.346 54.353 54.000 0.011 0.000 0.855 200 D CB -0.299 40.508 40.800 0.011 0.000 1.065 200 D HN 0.615 nan 8.370 nan 0.000 0.462 201 N N -1.139 117.574 118.700 0.022 0.000 1.893 201 N HA 0.034 4.774 4.740 0.000 0.000 0.232 201 N C 1.372 176.901 175.510 0.032 0.000 1.392 201 N CA 0.526 53.590 53.050 0.022 0.000 0.801 201 N CB 1.833 40.332 38.487 0.019 0.000 1.084 201 N HN 0.300 nan 8.380 nan 0.000 0.479 202 G N 1.478 110.308 108.800 0.050 0.000 2.213 202 G HA2 -0.218 3.742 3.960 0.000 0.000 0.226 202 G HA3 -0.218 3.742 3.960 0.000 0.000 0.226 202 G C 0.006 174.991 174.900 0.142 0.000 0.992 202 G CA 0.037 45.187 45.100 0.083 0.000 0.632 202 G HN 0.150 nan 8.290 nan 0.000 0.511 203 L N -0.039 121.240 121.223 0.093 0.000 2.466 203 L HA 0.553 4.893 4.340 0.000 0.000 0.257 203 L C 0.658 177.693 176.870 0.274 0.000 1.189 203 L CA -0.731 54.154 54.840 0.075 0.000 0.813 203 L CB 0.274 42.347 42.059 0.023 0.000 1.118 203 L HN 0.150 nan 8.230 nan 0.000 0.471 204 W N 0.656 121.860 121.300 -0.161 0.000 2.578 204 W HA 0.456 5.116 4.660 0.000 0.000 0.346 204 W C -0.210 176.320 176.519 0.018 0.000 1.075 204 W CA -0.989 56.230 57.345 -0.211 0.000 1.233 204 W CB 0.688 29.769 29.460 -0.631 0.000 1.358 204 W HN 0.300 nan 8.180 nan 0.000 0.574 205 N N 1.535 120.389 118.700 0.257 0.000 2.369 205 N HA 0.170 4.910 4.740 0.000 0.000 0.287 205 N C -1.598 174.044 175.510 0.220 0.000 1.067 205 N CA -0.490 52.709 53.050 0.249 0.000 0.888 205 N CB 1.283 39.826 38.487 0.094 0.000 1.616 205 N HN 0.338 nan 8.380 nan 0.000 0.482 206 D N 2.555 123.113 120.400 0.264 0.000 2.304 206 D HA 0.392 5.032 4.640 0.000 0.000 0.250 206 D C -0.244 176.133 176.300 0.127 0.000 1.107 206 D CA -0.079 54.052 54.000 0.218 0.000 0.885 206 D CB 1.105 42.051 40.800 0.243 0.000 1.192 206 D HN 0.460 nan 8.370 nan 0.000 0.436 207 I N 0.151 120.793 120.570 0.121 0.000 3.191 207 I HA 0.290 4.460 4.170 0.000 0.000 0.313 207 I C -0.567 175.647 176.117 0.162 0.000 1.193 207 I CA -0.791 60.572 61.300 0.105 0.000 0.968 207 I CB 2.264 40.274 38.000 0.017 0.000 1.262 207 I HN 0.424 nan 8.210 nan 0.000 0.456 208 S N 2.278 118.078 115.700 0.167 0.000 2.549 208 S HA 0.024 4.494 4.470 0.000 0.000 0.286 208 S C 1.103 175.853 174.600 0.250 0.000 1.314 208 S CA -0.151 58.148 58.200 0.165 0.000 1.062 208 S CB 0.105 63.391 63.200 0.143 0.000 0.865 208 S HN 0.737 nan 8.310 nan 0.000 0.498 209 c N 4.189 122.875 118.600 0.143 0.000 2.472 209 c HA 0.041 4.611 4.570 0.000 0.000 0.278 209 c C 2.285 176.464 174.090 0.148 0.000 1.447 209 c CA 0.058 56.434 56.329 0.079 0.000 1.773 209 c CB -1.448 41.046 42.510 -0.027 0.000 1.793 209 c HN 0.851 nan 8.230 nan 0.000 0.544 210 Q N 0.832 120.732 119.800 0.166 0.000 2.424 210 Q HA 0.320 4.660 4.340 0.000 0.000 0.204 210 Q C 1.060 177.177 176.000 0.195 0.000 0.933 210 Q CA 0.348 56.238 55.803 0.145 0.000 0.929 210 Q CB -0.217 28.578 28.738 0.094 0.000 1.037 210 Q HN 0.650 nan 8.270 nan 0.000 0.511 211 A N 0.101 123.096 122.820 0.293 0.000 2.366 211 A HA 0.445 4.765 4.320 0.000 0.000 0.249 211 A C -0.054 177.702 177.584 0.287 0.000 1.084 211 A CA -0.306 51.880 52.037 0.249 0.000 0.794 211 A CB 0.538 19.723 19.000 0.309 0.000 1.034 211 A HN 0.121 nan 8.150 nan 0.000 0.491 212 S N 1.352 117.034 115.700 -0.030 0.000 2.429 212 S HA 0.542 5.012 4.470 0.000 0.000 0.302 212 S C -0.505 173.798 174.600 -0.495 0.000 1.115 212 S CA -0.429 57.741 58.200 -0.050 0.000 1.095 212 S CB 0.084 63.260 63.200 -0.040 0.000 0.987 212 S HN 0.689 nan 8.310 nan 0.000 0.474 213 H N 0.565 119.666 119.070 0.051 0.000 2.907 213 H HA 0.347 4.903 4.556 0.000 0.000 0.361 213 H C -0.167 175.159 175.328 -0.002 0.000 1.194 213 H CA -0.670 55.263 56.048 -0.193 0.000 1.152 213 H CB 1.246 30.518 29.762 -0.816 0.000 1.867 213 H HN 0.377 nan 8.280 nan 0.000 0.561 214 T N 1.360 115.966 114.554 0.086 0.000 2.902 214 T HA 0.228 4.578 4.350 0.000 0.000 0.301 214 T C 0.456 175.232 174.700 0.126 0.000 1.012 214 T CA -0.196 61.958 62.100 0.091 0.000 1.151 214 T CB 0.115 69.022 68.868 0.065 0.000 0.946 214 T HN 0.554 nan 8.240 nan 0.000 0.542 215 A N 3.705 126.589 122.820 0.106 0.000 2.302 215 A HA 0.551 4.871 4.320 0.000 0.000 0.295 215 A C -0.206 177.402 177.584 0.040 0.000 1.235 215 A CA -0.559 51.534 52.037 0.094 0.000 0.876 215 A CB 0.186 19.224 19.000 0.064 0.000 1.133 215 A HN 0.686 nan 8.150 nan 0.000 0.533 216 V N 3.205 123.144 119.914 0.041 0.000 2.443 216 V HA 0.264 4.384 4.120 0.000 0.000 0.293 216 V C -0.174 175.928 176.094 0.013 0.000 1.021 216 V CA -0.660 61.654 62.300 0.022 0.000 0.848 216 V CB 0.993 32.812 31.823 -0.007 0.000 0.998 216 V HN 1.009 nan 8.190 nan 0.000 0.424 217 c N 3.706 122.306 118.600 -0.001 0.000 2.365 217 c HA 0.694 5.264 4.570 0.000 0.000 0.349 217 c C 0.284 174.237 174.090 -0.228 0.000 1.191 217 c CA -0.556 55.681 56.329 -0.153 0.000 2.114 217 c CB 1.106 43.488 42.510 -0.213 0.000 2.367 217 c HN 0.963 nan 8.230 nan 0.000 0.530 218 E N 0.673 120.578 120.200 -0.492 0.000 2.238 218 E HA 0.678 5.028 4.350 0.000 0.000 0.267 218 E C -1.815 174.145 176.600 -1.067 0.000 0.887 218 E CA -0.315 55.765 56.400 -0.533 0.000 0.769 218 E CB 1.037 30.670 29.700 -0.112 0.000 1.187 218 E HN 0.549 nan 8.360 nan 0.000 0.416 219 F N 2.624 122.209 119.950 -0.609 0.000 2.577 219 F HA 0.445 4.973 4.527 0.001 0.000 0.318 219 F C -2.133 173.451 175.800 -0.361 0.000 1.065 219 F CA -2.303 55.388 58.000 -0.514 0.000 0.929 219 F CB 1.670 40.193 39.000 -0.794 0.000 1.237 219 F HN 0.354 nan 8.300 nan 0.000 0.468 220 P HA 0.162 nan 4.420 nan 0.000 0.268 220 P C -0.620 176.722 177.300 0.071 0.000 1.208 220 P CA -0.095 63.010 63.100 0.010 0.000 0.777 220 P CB 0.477 32.197 31.700 0.033 0.000 0.875 221 A N 0.000 122.842 122.820 0.037 0.000 2.254 221 A HA 0.000 4.320 4.320 0.000 0.000 0.244 221 A CA 0.000 52.071 52.037 0.057 0.000 0.836 221 A CB 0.000 19.014 19.000 0.024 0.000 0.831 221 A HN 0.000 nan 8.150 nan 0.000 0.486