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 1kwu_1_A 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 -0.002 0.000 0.831 74 I N 1.792 122.361 120.570 -0.002 0.000 2.163 74 I HA -0.192 3.979 4.170 0.002 0.000 0.243 74 I C 2.026 178.142 176.117 -0.002 0.000 1.085 74 I CA 2.402 63.701 61.300 -0.002 0.000 1.347 74 I CB -0.008 37.991 38.000 -0.002 0.000 1.044 74 I HN 0.849 nan 8.210 nan 0.000 0.408 75 E N -0.794 119.405 120.200 -0.002 0.000 2.204 75 E HA -0.157 4.194 4.350 0.002 0.000 0.194 75 E C 2.261 178.860 176.600 -0.002 0.000 0.989 75 E CA 1.185 57.584 56.400 -0.002 0.000 0.824 75 E CB -0.085 29.614 29.700 -0.002 0.000 0.756 75 E HN 0.369 nan 8.360 nan 0.000 0.477 76 V N 1.466 121.379 119.914 -0.002 0.000 2.379 76 V HA -0.224 3.897 4.120 0.002 0.000 0.245 76 V C 2.017 178.110 176.094 -0.002 0.000 1.044 76 V CA 1.631 63.930 62.300 -0.002 0.000 1.036 76 V CB -0.256 31.565 31.823 -0.002 0.000 0.664 76 V HN 0.171 nan 8.190 nan 0.000 0.453 77 K N -0.182 120.217 120.400 -0.002 0.000 2.097 77 K HA -0.086 4.235 4.320 0.002 0.000 0.205 77 K C 2.107 178.705 176.600 -0.003 0.000 1.050 77 K CA 1.227 57.512 56.287 -0.003 0.000 0.938 77 K CB -0.270 32.229 32.500 -0.002 0.000 0.718 77 K HN 0.329 nan 8.250 nan 0.000 0.442 78 L N 0.541 121.762 121.223 -0.002 0.000 2.046 78 L HA -0.192 4.149 4.340 0.002 0.000 0.208 78 L C 2.556 179.424 176.870 -0.003 0.000 1.077 78 L CA 1.174 56.012 54.840 -0.002 0.000 0.747 78 L CB -0.489 41.569 42.059 -0.002 0.000 0.896 78 L HN 0.216 nan 8.230 nan 0.000 0.432 79 A N -0.036 122.783 122.820 -0.003 0.000 1.969 79 A HA -0.243 4.078 4.320 0.002 0.000 0.218 79 A C 2.014 179.596 177.584 -0.003 0.000 1.169 79 A CA 2.029 54.065 52.037 -0.003 0.000 0.635 79 A CB -0.690 18.308 19.000 -0.003 0.000 0.810 79 A HN 0.500 nan 8.150 nan 0.000 0.445 80 N N -0.586 118.112 118.700 -0.003 0.000 2.188 80 N HA -0.090 4.651 4.740 0.002 0.000 0.184 80 N C 1.744 177.252 175.510 -0.004 0.000 1.018 80 N CA 1.775 54.822 53.050 -0.004 0.000 0.858 80 N CB -0.327 38.158 38.487 -0.004 0.000 0.989 80 N HN 0.475 nan 8.380 nan 0.000 0.426 81 M N 0.153 119.751 119.600 -0.004 0.000 2.117 81 M HA -0.146 4.335 4.480 0.002 0.000 0.262 81 M C 1.696 177.994 176.300 -0.004 0.000 1.065 81 M CA 1.516 56.814 55.300 -0.004 0.000 1.114 81 M CB -0.314 32.284 32.600 -0.003 0.000 1.361 81 M HN 0.279 nan 8.290 nan 0.000 0.408 82 E N 0.399 120.597 120.200 -0.004 0.000 2.077 82 E HA -0.166 4.185 4.350 0.002 0.000 0.193 82 E C 2.061 178.658 176.600 -0.004 0.000 0.989 82 E CA 1.354 57.752 56.400 -0.004 0.000 0.800 82 E CB -0.232 29.466 29.700 -0.003 0.000 0.746 82 E HN 0.520 nan 8.360 nan 0.000 0.452 83 A N 1.558 124.376 122.820 -0.005 0.000 1.930 83 A HA -0.194 4.127 4.320 0.002 0.000 0.217 83 A C 2.011 179.592 177.584 -0.006 0.000 1.175 83 A CA 1.122 53.156 52.037 -0.005 0.000 0.627 83 A CB -0.215 18.782 19.000 -0.005 0.000 0.815 83 A HN 0.074 nan 8.150 nan 0.000 0.443 84 E N -0.031 120.166 120.200 -0.006 0.000 2.072 84 E HA -0.127 4.224 4.350 0.002 0.000 0.191 84 E C 2.014 178.610 176.600 -0.006 0.000 0.985 84 E CA 1.058 57.454 56.400 -0.006 0.000 0.801 84 E CB -0.342 29.355 29.700 -0.006 0.000 0.750 84 E HN 0.722 nan 8.360 nan 0.000 0.452 85 I N 1.465 122.032 120.570 -0.006 0.000 2.179 85 I HA -0.293 3.878 4.170 0.002 0.000 0.242 85 I C 1.977 178.090 176.117 -0.006 0.000 1.088 85 I CA 1.152 62.448 61.300 -0.006 0.000 1.357 85 I CB -0.376 37.621 38.000 -0.005 0.000 1.051 85 I HN 0.110 nan 8.210 nan 0.000 0.409 86 N N -0.180 118.516 118.700 -0.006 0.000 2.166 86 N HA -0.149 4.592 4.740 0.002 0.000 0.186 86 N C 1.654 177.160 175.510 -0.008 0.000 1.019 86 N CA 1.623 54.669 53.050 -0.007 0.000 0.856 86 N CB -0.067 38.416 38.487 -0.006 0.000 0.993 86 N HN 0.286 nan 8.380 nan 0.000 0.426 87 T N 1.202 115.751 114.554 -0.008 0.000 2.788 87 T HA -0.079 4.272 4.350 0.002 0.000 0.268 87 T C 1.791 176.484 174.700 -0.011 0.000 1.044 87 T CA 0.600 62.694 62.100 -0.010 0.000 1.139 87 T CB -0.164 68.699 68.868 -0.009 0.000 0.867 87 T HN 0.067 nan 8.240 nan 0.000 0.454 88 L N 1.104 122.321 121.223 -0.010 0.000 2.093 88 L HA 0.063 4.404 4.340 0.002 0.000 0.208 88 L C 2.212 179.075 176.870 -0.011 0.000 1.085 88 L CA 1.690 56.524 54.840 -0.011 0.000 0.755 88 L CB -0.479 41.575 42.059 -0.010 0.000 0.904 88 L HN 0.118 nan 8.230 nan 0.000 0.435 89 K N -1.369 119.025 120.400 -0.010 0.000 2.057 89 K HA -0.101 4.220 4.320 0.002 0.000 0.207 89 K C 2.105 178.699 176.600 -0.011 0.000 1.049 89 K CA 1.525 57.806 56.287 -0.009 0.000 0.931 89 K CB -0.165 32.330 32.500 -0.007 0.000 0.714 89 K HN 0.248 nan 8.250 nan 0.000 0.440 90 S N 1.153 116.846 115.700 -0.012 0.000 2.368 90 S HA -0.083 4.388 4.470 0.002 0.000 0.224 90 S C 1.699 176.289 174.600 -0.017 0.000 1.029 90 S CA 1.159 59.350 58.200 -0.014 0.000 0.988 90 S CB -0.023 63.168 63.200 -0.014 0.000 0.838 90 S HN 0.269 nan 8.310 nan 0.000 0.462 91 K N 0.654 121.045 120.400 -0.016 0.000 2.148 91 K HA 0.007 4.328 4.320 0.002 0.000 0.204 91 K C 2.011 178.599 176.600 -0.019 0.000 1.050 91 K CA 0.747 57.023 56.287 -0.018 0.000 0.942 91 K CB -0.271 32.220 32.500 -0.016 0.000 0.724 91 K HN 0.181 nan 8.250 nan 0.000 0.446 92 L N 1.834 123.046 121.223 -0.018 0.000 2.156 92 L HA -0.117 4.224 4.340 0.002 0.000 0.208 92 L C 2.221 179.079 176.870 -0.020 0.000 1.095 92 L CA 1.699 56.527 54.840 -0.021 0.000 0.770 92 L CB -0.340 41.708 42.059 -0.020 0.000 0.914 92 L HN 0.164 nan 8.230 nan 0.000 0.439 93 E N -0.548 119.642 120.200 -0.017 0.000 2.077 93 E HA -0.222 4.129 4.350 0.002 0.000 0.193 93 E C 2.181 178.769 176.600 -0.019 0.000 0.989 93 E CA 1.397 57.788 56.400 -0.015 0.000 0.800 93 E CB -0.199 29.493 29.700 -0.012 0.000 0.746 93 E HN 0.599 nan 8.360 nan 0.000 0.452 94 L N 0.424 121.633 121.223 -0.023 0.000 2.093 94 L HA -0.140 4.201 4.340 0.002 0.000 0.208 94 L C 2.644 179.499 176.870 -0.024 0.000 1.085 94 L CA 1.489 56.310 54.840 -0.030 0.000 0.755 94 L CB -0.455 41.584 42.059 -0.033 0.000 0.904 94 L HN 0.208 nan 8.230 nan 0.000 0.435 95 T N -0.526 114.017 114.554 -0.019 0.000 2.746 95 T HA -0.177 4.174 4.350 0.002 0.000 0.267 95 T C 1.604 176.304 174.700 0.001 0.000 1.039 95 T CA 1.777 63.870 62.100 -0.011 0.000 1.142 95 T CB -0.392 68.462 68.868 -0.023 0.000 0.866 95 T HN 0.427 nan 8.240 nan 0.000 0.444 96 N N 0.443 119.135 118.700 -0.013 0.000 2.120 96 N HA -0.056 4.685 4.740 0.002 0.000 0.188 96 N C 1.987 177.501 175.510 0.006 0.000 1.024 96 N CA 0.852 53.900 53.050 -0.003 0.000 0.852 96 N CB -0.007 38.473 38.487 -0.012 0.000 1.003 96 N HN 0.362 nan 8.380 nan 0.000 0.424 97 K N 0.565 120.957 120.400 -0.014 0.000 2.057 97 K HA -0.110 4.211 4.320 0.002 0.000 0.206 97 K C 1.952 178.539 176.600 -0.021 0.000 1.050 97 K CA 0.757 57.023 56.287 -0.035 0.000 0.935 97 K CB -0.190 32.281 32.500 -0.048 0.000 0.715 97 K HN 0.091 nan 8.250 nan 0.000 0.439 98 L N 1.068 122.290 121.223 -0.002 0.000 2.083 98 L HA -0.186 4.155 4.340 0.002 0.000 0.209 98 L C 2.366 179.289 176.870 0.088 0.000 1.083 98 L CA 1.827 56.689 54.840 0.038 0.000 0.752 98 L CB -0.687 41.385 42.059 0.022 0.000 0.899 98 L HN 0.304 nan 8.230 nan 0.000 0.433 99 H N -0.420 118.623 119.070 -0.044 0.000 2.321 99 H HA -0.118 4.439 4.556 0.002 0.000 0.300 99 H C 1.912 177.137 175.328 -0.171 0.000 1.087 99 H CA 1.526 57.528 56.048 -0.075 0.000 1.319 99 H CB 0.235 29.949 29.762 -0.080 0.000 1.379 99 H HN 0.457 nan 8.280 nan 0.000 0.501 100 A N 0.896 123.537 122.820 -0.299 0.000 1.902 100 A HA -0.195 4.126 4.320 0.002 0.000 0.217 100 A C 2.376 179.645 177.584 -0.525 0.000 1.181 100 A CA 1.424 52.998 52.037 -0.772 0.000 0.623 100 A CB -1.286 17.229 19.000 -0.809 0.000 0.818 100 A HN 0.539 nan 8.150 nan 0.000 0.443 101 F N 1.524 121.256 119.950 -0.363 0.000 2.126 101 F HA -0.170 4.358 4.527 0.001 0.000 0.299 101 F C 2.460 178.133 175.800 -0.212 0.000 1.096 101 F CA 1.974 59.830 58.000 -0.239 0.000 1.255 101 F CB -0.348 38.562 39.000 -0.150 0.000 0.997 101 F HN 0.193 nan 8.300 nan 0.000 0.479 102 S N -0.084 115.524 115.700 -0.153 0.000 2.447 102 S HA -0.115 4.356 4.470 0.002 0.000 0.233 102 S C 1.722 176.150 174.600 -0.286 0.000 1.006 102 S CA 1.021 59.092 58.200 -0.215 0.000 0.957 102 S CB -0.203 62.946 63.200 -0.085 0.000 0.773 102 S HN 0.294 nan 8.310 nan 0.000 0.507 103 M N 0.159 119.537 119.600 -0.369 0.000 2.561 103 M HA 0.227 4.708 4.480 0.002 0.000 0.238 103 M C 1.563 177.754 176.300 -0.182 0.000 1.131 103 M CA 0.387 55.520 55.300 -0.278 0.000 1.046 103 M CB -0.724 31.680 32.600 -0.327 0.000 1.532 103 M HN 0.471 nan 8.290 nan 0.000 0.497 104 G N 0.888 109.527 108.800 -0.269 0.000 2.163 104 G HA2 -0.219 3.742 3.960 0.002 0.000 0.213 104 G HA3 -0.219 3.742 3.960 0.002 0.000 0.213 104 G C 0.282 175.096 174.900 -0.143 0.000 0.991 104 G CA -0.089 44.895 45.100 -0.193 0.000 0.653 104 G HN 0.429 nan 8.290 nan 0.000 0.518 105 K N 1.209 121.470 120.400 -0.231 0.000 2.436 105 K HA 0.261 4.582 4.320 0.002 0.000 0.282 105 K C 0.307 176.872 176.600 -0.059 0.000 1.044 105 K CA -0.009 56.192 56.287 -0.143 0.000 1.028 105 K CB 0.270 32.545 32.500 -0.376 0.000 0.919 105 K HN 0.016 nan 8.250 nan 0.000 0.474 106 K N 2.136 122.539 120.400 0.004 0.000 2.118 106 K HA 0.138 4.459 4.320 0.002 0.000 0.264 106 K C -0.195 176.428 176.600 0.039 0.000 1.000 106 K CA -0.436 55.865 56.287 0.024 0.000 0.929 106 K CB 1.431 33.950 32.500 0.032 0.000 1.021 106 K HN 0.540 nan 8.250 nan 0.000 0.463 107 S N 0.478 116.207 115.700 0.049 0.000 2.546 107 S HA 0.161 4.632 4.470 0.002 0.000 0.290 107 S C 1.225 175.844 174.600 0.032 0.000 1.290 107 S CA 0.893 59.118 58.200 0.041 0.000 1.069 107 S CB -0.047 63.176 63.200 0.039 0.000 0.846 107 S HN 0.813 nan 8.310 nan 0.000 0.495 108 G N 2.416 111.234 108.800 0.029 0.000 2.175 108 G HA2 -0.241 3.720 3.960 0.002 0.000 0.265 108 G HA3 -0.241 3.720 3.960 0.002 0.000 0.265 108 G C -0.086 174.829 174.900 0.025 0.000 0.979 108 G CA 0.291 45.406 45.100 0.024 0.000 0.663 108 G HN 0.520 nan 8.290 nan 0.000 0.533 109 K N 0.513 120.932 120.400 0.032 0.000 2.259 109 K HA 0.429 4.750 4.320 0.002 0.000 0.249 109 K C 0.702 177.314 176.600 0.020 0.000 0.942 109 K CA -0.726 55.577 56.287 0.026 0.000 0.816 109 K CB 1.788 34.311 32.500 0.039 0.000 1.155 109 K HN 0.572 nan 8.250 nan 0.000 0.428 110 K N 1.035 121.405 120.400 -0.049 0.000 2.138 110 K HA 0.394 4.715 4.320 0.002 0.000 0.251 110 K C -0.108 176.332 176.600 -0.265 0.000 1.015 110 K CA -0.404 55.806 56.287 -0.129 0.000 0.917 110 K CB 0.302 32.657 32.500 -0.240 0.000 1.021 110 K HN 0.466 nan 8.250 nan 0.000 0.485 111 F N -1.297 118.382 119.950 -0.451 0.000 2.593 111 F HA 0.681 5.208 4.527 0.001 0.000 0.320 111 F C -1.406 174.039 175.800 -0.593 0.000 1.060 111 F CA -1.496 56.209 58.000 -0.491 0.000 0.940 111 F CB 1.075 39.983 39.000 -0.153 0.000 1.268 111 F HN 0.291 nan 8.300 nan 0.000 0.475 112 F N 1.404 121.435 119.950 0.134 0.000 2.508 112 F HA 0.791 5.319 4.527 0.002 0.000 0.325 112 F C -0.560 175.322 175.800 0.137 0.000 1.090 112 F CA -1.255 56.763 58.000 0.031 0.000 0.945 112 F CB 2.092 41.105 39.000 0.021 0.000 1.156 112 F HN 0.425 nan 8.300 nan 0.000 0.463 113 V N 0.704 120.785 119.914 0.277 0.000 2.971 113 V HA 0.770 4.891 4.120 0.002 0.000 0.309 113 V C -0.652 175.513 176.094 0.117 0.000 1.130 113 V CA -0.690 61.745 62.300 0.224 0.000 0.964 113 V CB 2.263 34.269 31.823 0.304 0.000 1.029 113 V HN 0.845 nan 8.190 nan 0.000 0.427 114 T N 1.105 115.659 114.554 0.001 0.000 2.923 114 T HA 0.374 4.725 4.350 0.002 0.000 0.311 114 T C 0.001 174.588 174.700 -0.188 0.000 1.183 114 T CA -0.338 61.692 62.100 -0.117 0.000 1.020 114 T CB 1.543 70.253 68.868 -0.263 0.000 1.165 114 T HN 0.890 nan 8.240 nan 0.000 0.482 115 N N 2.171 120.811 118.700 -0.100 0.000 2.230 115 N HA 0.079 4.820 4.740 0.002 0.000 0.202 115 N C 0.436 175.975 175.510 0.049 0.000 1.119 115 N CA 0.049 53.092 53.050 -0.011 0.000 0.851 115 N CB -0.383 38.133 38.487 0.050 0.000 0.990 115 N HN 0.814 nan 8.380 nan 0.000 0.497 116 H N -1.266 117.839 119.070 0.059 0.000 3.211 116 H HA -0.168 4.389 4.556 0.002 0.000 0.240 116 H C -0.541 174.810 175.328 0.039 0.000 1.148 116 H CA 1.168 57.243 56.048 0.045 0.000 1.160 116 H CB -1.610 28.174 29.762 0.037 0.000 1.232 116 H HN 0.616 nan 8.280 nan 0.000 0.321 117 E N 1.062 121.328 120.200 0.109 0.000 2.301 117 E HA 0.352 4.704 4.350 0.002 0.000 0.275 117 E C 0.079 176.725 176.600 0.076 0.000 1.030 117 E CA -0.501 55.949 56.400 0.084 0.000 0.852 117 E CB 0.862 30.602 29.700 0.067 0.000 1.060 117 E HN 0.225 nan 8.360 nan 0.000 0.401 118 R N 4.250 124.786 120.500 0.060 0.000 2.346 118 R HA 0.501 4.842 4.340 0.002 0.000 0.311 118 R C -0.147 176.194 176.300 0.068 0.000 0.983 118 R CA -0.293 55.838 56.100 0.051 0.000 0.880 118 R CB 1.250 31.546 30.300 -0.007 0.000 1.100 118 R HN 0.563 nan 8.270 nan 0.000 0.453 119 M N 0.142 119.820 119.600 0.129 0.000 2.773 119 M HA 0.557 5.038 4.480 0.002 0.000 0.270 119 M C -2.984 173.481 176.300 0.275 0.000 1.238 119 M CA -2.558 52.828 55.300 0.142 0.000 0.832 119 M CB 2.287 34.946 32.600 0.098 0.000 1.672 119 M HN 0.147 nan 8.290 nan 0.000 0.480 120 P HA 0.146 nan 4.420 nan 0.000 0.272 120 P C -0.071 177.283 177.300 0.091 0.000 1.230 120 P CA -0.272 62.975 63.100 0.244 0.000 0.788 120 P CB 0.327 32.101 31.700 0.123 0.000 0.949 121 F N 2.089 121.786 119.950 -0.421 0.000 2.126 121 F HA -0.248 4.280 4.527 0.001 0.000 0.299 121 F C 2.200 177.804 175.800 -0.326 0.000 1.096 121 F CA 2.465 59.991 58.000 -0.792 0.000 1.255 121 F CB -0.812 37.501 39.000 -1.145 0.000 0.997 121 F HN 0.295 nan 8.300 nan 0.000 0.479 122 S N -0.143 115.423 115.700 -0.225 0.000 2.400 122 S HA -0.231 4.240 4.470 0.002 0.000 0.232 122 S C 1.960 176.414 174.600 -0.243 0.000 1.025 122 S CA 1.336 59.391 58.200 -0.242 0.000 0.993 122 S CB -0.684 62.472 63.200 -0.074 0.000 0.808 122 S HN 0.517 nan 8.310 nan 0.000 0.478 123 K N 0.729 121.034 120.400 -0.159 0.000 2.103 123 K HA 0.082 4.403 4.320 0.002 0.000 0.204 123 K C 2.170 178.688 176.600 -0.138 0.000 1.052 123 K CA 1.164 57.388 56.287 -0.105 0.000 0.945 123 K CB -0.471 32.011 32.500 -0.031 0.000 0.722 123 K HN 0.292 nan 8.250 nan 0.000 0.443 124 V N 2.031 121.835 119.914 -0.183 0.000 2.295 124 V HA -0.245 3.876 4.120 0.002 0.000 0.246 124 V C 2.306 178.237 176.094 -0.271 0.000 1.049 124 V CA 1.639 63.840 62.300 -0.165 0.000 1.024 124 V CB -0.397 31.364 31.823 -0.103 0.000 0.648 124 V HN 0.288 nan 8.190 nan 0.000 0.447 125 K N -0.099 120.006 120.400 -0.491 0.000 2.063 125 K HA -0.198 4.123 4.320 0.002 0.000 0.208 125 K C 2.291 178.747 176.600 -0.240 0.000 1.048 125 K CA 1.591 57.612 56.287 -0.442 0.000 0.928 125 K CB -0.362 31.779 32.500 -0.598 0.000 0.713 125 K HN 0.471 nan 8.250 nan 0.000 0.442 126 A N 1.487 124.188 122.820 -0.199 0.000 1.902 126 A HA -0.172 4.149 4.320 0.002 0.000 0.217 126 A C 2.099 179.635 177.584 -0.081 0.000 1.181 126 A CA 1.254 53.222 52.037 -0.116 0.000 0.623 126 A CB -0.597 18.348 19.000 -0.092 0.000 0.818 126 A HN 0.378 nan 8.150 nan 0.000 0.443 127 L N -0.444 120.733 121.223 -0.077 0.000 1.976 127 L HA -0.235 4.106 4.340 0.002 0.000 0.209 127 L C 2.592 179.446 176.870 -0.028 0.000 1.071 127 L CA 2.216 57.035 54.840 -0.036 0.000 0.746 127 L CB -0.486 41.560 42.059 -0.023 0.000 0.890 127 L HN 0.494 nan 8.230 nan 0.000 0.432 128 c N -0.543 118.015 118.600 -0.068 0.000 2.413 128 c HA -0.141 4.430 4.570 0.002 0.000 0.276 128 c C 3.005 177.047 174.090 -0.080 0.000 1.248 128 c CA 1.151 57.424 56.329 -0.093 0.000 1.742 128 c CB -1.035 41.368 42.510 -0.179 0.000 2.017 128 c HN 0.616 nan 8.230 nan 0.000 0.481 129 S N 0.175 115.824 115.700 -0.085 0.000 2.368 129 S HA -0.225 4.246 4.470 0.002 0.000 0.225 129 S C 1.834 176.425 174.600 -0.016 0.000 1.030 129 S CA 1.539 59.703 58.200 -0.059 0.000 0.999 129 S CB -0.455 62.705 63.200 -0.067 0.000 0.844 129 S HN 0.771 nan 8.310 nan 0.000 0.459 130 E N 0.763 120.958 120.200 -0.008 0.000 2.268 130 E HA -0.065 4.286 4.350 0.002 0.000 0.195 130 E C 1.225 177.853 176.600 0.047 0.000 0.995 130 E CA 0.661 57.068 56.400 0.013 0.000 0.836 130 E CB -0.047 29.657 29.700 0.007 0.000 0.763 130 E HN 0.456 nan 8.360 nan 0.000 0.491 131 L N 0.093 121.368 121.223 0.086 0.000 2.611 131 L HA 0.241 4.582 4.340 0.002 0.000 0.229 131 L C 0.360 177.386 176.870 0.260 0.000 1.137 131 L CA -0.057 54.890 54.840 0.179 0.000 0.901 131 L CB 0.020 42.257 42.059 0.297 0.000 1.098 131 L HN 0.070 nan 8.230 nan 0.000 0.456 132 R N 0.156 120.740 120.500 0.140 0.000 3.423 132 R HA -0.145 4.196 4.340 0.002 0.000 0.271 132 R C 0.314 176.687 176.300 0.121 0.000 1.093 132 R CA 0.373 56.545 56.100 0.120 0.000 0.730 132 R CB -2.058 28.318 30.300 0.126 0.000 1.190 132 R HN 0.544 nan 8.270 nan 0.000 0.437 133 G N -0.917 107.838 108.800 -0.076 0.000 3.135 133 G HA2 0.768 4.729 3.960 0.002 0.000 0.278 133 G HA3 0.768 4.729 3.960 0.002 0.000 0.278 133 G C -0.423 174.271 174.900 -0.343 0.000 1.302 133 G CA 0.271 45.077 45.100 -0.490 0.000 0.880 133 G HN 0.209 nan 8.290 nan 0.000 0.574 134 T N -3.337 110.974 114.554 -0.404 0.000 2.816 134 T HA 0.569 4.920 4.350 0.002 0.000 0.299 134 T C -0.539 174.036 174.700 -0.209 0.000 1.230 134 T CA -0.549 61.416 62.100 -0.226 0.000 1.007 134 T CB 1.260 70.045 68.868 -0.137 0.000 1.289 134 T HN 0.710 nan 8.240 nan 0.000 0.508 135 V N 2.040 121.882 119.914 -0.120 0.000 2.673 135 V HA 0.442 4.563 4.120 0.002 0.000 0.303 135 V C 1.518 177.606 176.094 -0.010 0.000 1.046 135 V CA -0.020 62.248 62.300 -0.054 0.000 1.126 135 V CB -0.127 31.707 31.823 0.019 0.000 0.934 135 V HN 1.283 nan 8.190 nan 0.000 0.487 136 A N 6.752 129.580 122.820 0.013 0.000 2.587 136 A HA 0.319 4.640 4.320 0.002 0.000 0.235 136 A C -0.146 177.455 177.584 0.028 0.000 1.044 136 A CA 0.425 52.502 52.037 0.066 0.000 0.754 136 A CB -0.364 18.647 19.000 0.019 0.000 0.968 136 A HN 0.743 nan 8.150 nan 0.000 0.509 137 I N 4.439 125.059 120.570 0.083 0.000 2.439 137 I HA 0.278 4.449 4.170 0.002 0.000 0.283 137 I C -2.558 173.620 176.117 0.102 0.000 1.023 137 I CA -2.063 59.280 61.300 0.072 0.000 1.100 137 I CB 2.510 40.558 38.000 0.080 0.000 1.238 137 I HN 0.367 nan 8.210 nan 0.000 0.445 138 P HA 0.280 nan 4.420 nan 0.000 0.281 138 P C 0.024 177.499 177.300 0.291 0.000 1.286 138 P CA -0.535 62.680 63.100 0.193 0.000 0.772 138 P CB 0.738 32.658 31.700 0.366 0.000 0.862 139 R N 2.280 122.839 120.500 0.098 0.000 2.312 139 R HA 0.194 4.536 4.340 0.002 0.000 0.205 139 R C 0.292 176.436 176.300 -0.260 0.000 0.904 139 R CA 0.365 56.491 56.100 0.043 0.000 1.052 139 R CB -0.416 29.871 30.300 -0.021 0.000 1.014 139 R HN 0.643 nan 8.270 nan 0.000 0.503 140 N N -2.927 115.403 118.700 -0.617 0.000 3.261 140 N HA 0.178 4.919 4.740 0.002 0.000 0.248 140 N C 0.066 175.020 175.510 -0.927 0.000 1.498 140 N CA -0.089 52.286 53.050 -1.124 0.000 0.884 140 N CB 0.129 38.346 38.487 -0.450 0.000 1.428 140 N HN -0.218 nan 8.380 nan 0.000 0.517 141 A N -0.491 121.957 122.820 -0.619 0.000 1.933 141 A HA -0.171 4.150 4.320 0.002 0.000 0.218 141 A C 1.746 179.274 177.584 -0.093 0.000 1.175 141 A CA 1.879 53.807 52.037 -0.182 0.000 0.628 141 A CB -0.984 17.985 19.000 -0.053 0.000 0.814 141 A HN 0.801 nan 8.150 nan 0.000 0.444 142 E N 0.067 120.208 120.200 -0.098 0.000 2.031 142 E HA -0.227 4.124 4.350 0.002 0.000 0.193 142 E C 1.861 178.461 176.600 -0.000 0.000 0.994 142 E CA 1.418 57.800 56.400 -0.030 0.000 0.800 142 E CB -0.191 29.499 29.700 -0.015 0.000 0.752 142 E HN 0.745 nan 8.360 nan 0.000 0.447 143 E N 0.197 120.395 120.200 -0.005 0.000 2.110 143 E HA -0.197 4.154 4.350 0.002 0.000 0.193 143 E C 1.969 178.521 176.600 -0.081 0.000 0.988 143 E CA 1.078 57.509 56.400 0.052 0.000 0.804 143 E CB -0.169 29.599 29.700 0.114 0.000 0.745 143 E HN 0.217 nan 8.360 nan 0.000 0.458 144 N N 1.216 119.900 118.700 -0.026 0.000 2.142 144 N HA -0.182 4.559 4.740 0.002 0.000 0.186 144 N C 1.689 177.191 175.510 -0.013 0.000 1.023 144 N CA 1.213 54.288 53.050 0.041 0.000 0.852 144 N CB 0.073 38.683 38.487 0.205 0.000 0.998 144 N HN -0.021 nan 8.380 nan 0.000 0.424 145 K N -0.227 120.168 120.400 -0.008 0.000 2.057 145 K HA -0.026 4.295 4.320 0.002 0.000 0.206 145 K C 1.853 178.439 176.600 -0.023 0.000 1.050 145 K CA 1.127 57.411 56.287 -0.005 0.000 0.935 145 K CB -0.206 32.297 32.500 0.006 0.000 0.715 145 K HN 0.220 nan 8.250 nan 0.000 0.439 146 A N 1.355 124.159 122.820 -0.027 0.000 1.902 146 A HA -0.141 4.180 4.320 0.002 0.000 0.217 146 A C 2.063 179.569 177.584 -0.130 0.000 1.181 146 A CA 1.460 53.500 52.037 0.005 0.000 0.623 146 A CB -0.550 18.554 19.000 0.173 0.000 0.818 146 A HN 0.344 nan 8.150 nan 0.000 0.443 147 I N -0.746 119.591 120.570 -0.388 0.000 2.252 147 I HA -0.289 3.882 4.170 0.002 0.000 0.245 147 I C 2.800 178.812 176.117 -0.175 0.000 1.102 147 I CA 1.694 62.718 61.300 -0.459 0.000 1.385 147 I CB -0.351 37.306 38.000 -0.571 0.000 1.064 147 I HN 0.535 nan 8.210 nan 0.000 0.414 148 Q N 0.936 120.675 119.800 -0.101 0.000 2.061 148 Q HA -0.244 4.097 4.340 0.002 0.000 0.204 148 Q C 2.056 178.052 176.000 -0.007 0.000 0.984 148 Q CA 1.637 57.419 55.803 -0.034 0.000 0.846 148 Q CB 0.095 28.829 28.738 -0.006 0.000 0.902 148 Q HN 0.440 nan 8.270 nan 0.000 0.421 149 E N -0.144 120.055 120.200 -0.001 0.000 2.077 149 E HA -0.142 4.209 4.350 0.002 0.000 0.193 149 E C 2.213 178.844 176.600 0.051 0.000 0.989 149 E CA 1.159 57.575 56.400 0.028 0.000 0.800 149 E CB -0.352 29.368 29.700 0.033 0.000 0.746 149 E HN 0.259 nan 8.360 nan 0.000 0.452 150 V N 1.837 121.778 119.914 0.045 0.000 2.295 150 V HA -0.231 3.890 4.120 0.002 0.000 0.246 150 V C 2.483 178.618 176.094 0.069 0.000 1.049 150 V CA 1.900 64.242 62.300 0.070 0.000 1.024 150 V CB -0.910 30.962 31.823 0.083 0.000 0.648 150 V HN 0.265 nan 8.190 nan 0.000 0.447 151 A N -1.455 121.384 122.820 0.031 0.000 1.877 151 A HA -0.192 4.129 4.320 0.002 0.000 0.216 151 A C 1.767 179.421 177.584 0.117 0.000 1.186 151 A CA 1.931 53.996 52.037 0.046 0.000 0.620 151 A CB -0.227 18.773 19.000 -0.000 0.000 0.822 151 A HN 0.461 nan 8.150 nan 0.000 0.443 152 K N -1.687 118.763 120.400 0.084 0.000 3.596 152 K HA -0.180 4.141 4.320 0.002 0.000 0.295 152 K C 0.482 177.114 176.600 0.054 0.000 1.230 152 K CA 1.925 58.257 56.287 0.075 0.000 1.029 152 K CB -2.640 29.922 32.500 0.102 0.000 1.303 152 K HN 0.907 nan 8.250 nan 0.000 0.442 153 T N -3.349 111.239 114.554 0.056 0.000 2.681 153 T HA 0.457 4.808 4.350 0.002 0.000 0.296 153 T C -0.223 174.493 174.700 0.027 0.000 1.157 153 T CA -0.226 61.899 62.100 0.041 0.000 1.025 153 T CB 1.726 70.624 68.868 0.051 0.000 1.441 153 T HN 0.151 nan 8.240 nan 0.000 0.504 154 S N 0.099 115.819 115.700 0.033 0.000 2.549 154 S HA 0.572 5.043 4.470 0.002 0.000 0.286 154 S C 0.066 174.656 174.600 -0.018 0.000 1.314 154 S CA -0.323 57.878 58.200 0.002 0.000 1.062 154 S CB -0.235 63.007 63.200 0.070 0.000 0.865 154 S HN 1.561 nan 8.310 nan 0.000 0.498 155 A N 2.679 125.424 122.820 -0.124 0.000 2.520 155 A HA 0.690 5.011 4.320 0.002 0.000 0.298 155 A C -0.664 176.822 177.584 -0.164 0.000 1.051 155 A CA -0.945 51.031 52.037 -0.102 0.000 0.690 155 A CB 0.730 19.710 19.000 -0.033 0.000 1.281 155 A HN 0.752 nan 8.150 nan 0.000 0.402 156 F N 0.959 120.921 119.950 0.020 0.000 2.506 156 F HA 0.431 4.959 4.527 0.001 0.000 0.351 156 F C 0.552 176.328 175.800 -0.040 0.000 1.136 156 F CA 0.481 58.491 58.000 0.017 0.000 1.298 156 F CB 0.677 39.829 39.000 0.254 0.000 1.145 156 F HN 0.354 nan 8.300 nan 0.000 0.593 157 L N 1.135 122.431 121.223 0.122 0.000 2.319 157 L HA 0.475 4.816 4.340 0.002 0.000 0.267 157 L C 0.792 177.723 176.870 0.102 0.000 1.011 157 L CA -0.992 53.819 54.840 -0.049 0.000 0.818 157 L CB 1.622 43.438 42.059 -0.407 0.000 1.316 157 L HN 0.709 nan 8.230 nan 0.000 0.432 158 G N 2.353 111.215 108.800 0.105 0.000 3.353 158 G HA2 0.417 4.378 3.960 0.002 0.000 0.247 158 G HA3 0.417 4.378 3.960 0.002 0.000 0.247 158 G C -0.152 174.848 174.900 0.168 0.000 1.025 158 G CA 0.130 45.351 45.100 0.201 0.000 1.863 158 G HN 0.327 nan 8.290 nan 0.000 0.635 159 I N 0.794 121.393 120.570 0.050 0.000 2.569 159 I HA 0.510 4.681 4.170 0.002 0.000 0.290 159 I C -0.162 175.976 176.117 0.035 0.000 1.088 159 I CA -0.679 60.633 61.300 0.020 0.000 1.047 159 I CB 2.729 40.658 38.000 -0.119 0.000 1.237 159 I HN 0.204 nan 8.210 nan 0.000 0.421 160 T N -0.030 114.588 114.554 0.106 0.000 2.792 160 T HA 0.399 4.750 4.350 0.002 0.000 0.303 160 T C -1.095 173.518 174.700 -0.145 0.000 1.310 160 T CA -0.705 61.411 62.100 0.027 0.000 1.007 160 T CB 2.165 70.925 68.868 -0.181 0.000 1.335 160 T HN 0.658 nan 8.240 nan 0.000 0.504 161 D N -0.748 119.371 120.400 -0.468 0.000 2.804 161 D HA 0.186 4.827 4.640 0.002 0.000 0.308 161 D C 0.564 176.654 176.300 -0.350 0.000 1.371 161 D CA -0.419 53.182 54.000 -0.664 0.000 0.823 161 D CB 0.169 40.129 40.800 -1.400 0.000 1.126 161 D HN 0.750 nan 8.370 nan 0.000 0.467 162 E N -0.027 120.045 120.200 -0.215 0.000 2.106 162 E HA -0.091 4.260 4.350 0.002 0.000 0.192 162 E C 1.878 178.416 176.600 -0.102 0.000 0.984 162 E CA 0.903 57.224 56.400 -0.131 0.000 0.806 162 E CB 0.385 30.037 29.700 -0.079 0.000 0.750 162 E HN 0.130 nan 8.360 nan 0.000 0.458 163 V N 0.447 120.303 119.914 -0.097 0.000 2.379 163 V HA -0.093 4.028 4.120 0.002 0.000 0.245 163 V C 0.873 176.920 176.094 -0.078 0.000 1.044 163 V CA 1.310 63.569 62.300 -0.068 0.000 1.036 163 V CB 0.058 31.852 31.823 -0.048 0.000 0.664 163 V HN 0.144 nan 8.190 nan 0.000 0.453 164 T N 0.233 114.720 114.554 -0.111 0.000 3.066 164 T HA 0.288 4.639 4.350 0.002 0.000 0.318 164 T C -0.717 173.888 174.700 -0.158 0.000 0.979 164 T CA -0.463 61.573 62.100 -0.106 0.000 1.025 164 T CB 1.750 70.571 68.868 -0.079 0.000 1.002 164 T HN 0.280 nan 8.240 nan 0.000 0.453 165 E N 1.838 121.950 120.200 -0.146 0.000 2.652 165 E HA 0.299 4.650 4.350 0.002 0.000 0.255 165 E C 1.431 177.925 176.600 -0.177 0.000 0.952 165 E CA 1.897 58.191 56.400 -0.176 0.000 0.947 165 E CB -0.358 29.272 29.700 -0.117 0.000 0.912 165 E HN 0.942 nan 8.360 nan 0.000 0.489 166 G N 3.607 112.254 108.800 -0.254 0.000 2.258 166 G HA2 -0.325 3.636 3.960 0.002 0.000 0.233 166 G HA3 -0.325 3.636 3.960 0.002 0.000 0.233 166 G C 0.174 174.992 174.900 -0.136 0.000 1.006 166 G CA 0.335 45.339 45.100 -0.159 0.000 0.620 166 G HN 0.659 nan 8.290 nan 0.000 0.511 167 Q N 0.999 120.679 119.800 -0.200 0.000 2.466 167 Q HA 0.675 5.016 4.340 0.002 0.000 0.242 167 Q C -0.451 175.444 176.000 -0.175 0.000 1.046 167 Q CA -0.850 54.892 55.803 -0.101 0.000 0.841 167 Q CB -0.297 28.402 28.738 -0.064 0.000 1.193 167 Q HN 0.217 nan 8.270 nan 0.000 0.508 168 F N 3.718 123.672 119.950 0.005 0.000 2.484 168 F HA 0.324 4.852 4.527 0.002 0.000 0.360 168 F C 0.483 176.225 175.800 -0.097 0.000 1.101 168 F CA 0.244 58.238 58.000 -0.009 0.000 1.251 168 F CB 0.615 39.674 39.000 0.098 0.000 1.132 168 F HN 0.348 nan 8.300 nan 0.000 0.570 169 M N 3.236 122.839 119.600 0.005 0.000 2.572 169 M HA 0.331 4.812 4.480 0.002 0.000 0.299 169 M C -0.985 175.254 176.300 -0.103 0.000 1.205 169 M CA -1.019 54.230 55.300 -0.084 0.000 0.876 169 M CB 1.793 34.386 32.600 -0.012 0.000 1.728 169 M HN 0.417 nan 8.290 nan 0.000 0.458 170 Y N 0.070 120.433 120.300 0.105 0.000 2.411 170 Y HA 0.141 4.693 4.550 0.003 0.000 0.333 170 Y C 1.737 177.682 175.900 0.074 0.000 1.186 170 Y CA -0.503 57.648 58.100 0.085 0.000 1.381 170 Y CB 0.533 39.037 38.460 0.074 0.000 1.273 170 Y HN 0.548 nan 8.280 nan 0.000 0.546 171 V N -1.260 118.796 119.914 0.236 0.000 2.688 171 V HA -0.227 3.894 4.120 0.002 0.000 0.256 171 V C 1.306 177.476 176.094 0.126 0.000 1.084 171 V CA 2.111 64.513 62.300 0.169 0.000 1.103 171 V CB -1.345 30.586 31.823 0.179 0.000 0.688 171 V HN 0.959 nan 8.190 nan 0.000 0.480 172 T N -2.170 112.468 114.554 0.139 0.000 3.144 172 T HA 0.544 4.895 4.350 0.002 0.000 0.249 172 T C 0.948 175.708 174.700 0.101 0.000 1.089 172 T CA 0.441 62.592 62.100 0.085 0.000 0.989 172 T CB -0.344 68.548 68.868 0.040 0.000 0.992 172 T HN 1.847 nan 8.240 nan 0.000 0.540 173 G N -0.633 108.260 108.800 0.154 0.000 2.770 173 G HA2 0.467 4.428 3.960 0.002 0.000 0.686 173 G HA3 0.467 4.428 3.960 0.002 0.000 0.686 173 G C -0.052 174.985 174.900 0.228 0.000 1.180 173 G CA -0.580 44.607 45.100 0.145 0.000 0.767 173 G HN 1.795 nan 8.290 nan 0.000 0.646 174 G N 0.425 109.338 108.800 0.189 0.000 2.697 174 G HA2 0.334 4.295 3.960 0.002 0.000 0.686 174 G HA3 0.334 4.295 3.960 0.002 0.000 0.686 174 G C -0.184 174.826 174.900 0.183 0.000 1.179 174 G CA 0.014 45.251 45.100 0.229 0.000 0.765 174 G HN 1.108 nan 8.290 nan 0.000 0.649 175 R N -0.037 120.538 120.500 0.125 0.000 2.539 175 R HA 0.415 4.756 4.340 0.002 0.000 0.275 175 R C 0.786 177.069 176.300 -0.028 0.000 1.077 175 R CA -0.757 55.365 56.100 0.036 0.000 1.097 175 R CB 0.901 31.241 30.300 0.066 0.000 1.018 175 R HN 0.648 nan 8.270 nan 0.000 0.483 176 L N 2.542 123.660 121.223 -0.176 0.000 2.499 176 L HA -0.043 4.298 4.340 0.002 0.000 0.273 176 L C 0.912 177.834 176.870 0.088 0.000 1.195 176 L CA 1.121 55.823 54.840 -0.229 0.000 0.882 176 L CB 0.860 42.892 42.059 -0.045 0.000 1.133 176 L HN 0.886 nan 8.230 nan 0.000 0.483 177 T N 2.069 116.770 114.554 0.245 0.000 3.556 177 T HA 0.145 4.496 4.350 0.002 0.000 0.204 177 T C 0.400 175.215 174.700 0.192 0.000 0.896 177 T CA 0.087 62.322 62.100 0.225 0.000 1.380 177 T CB -0.812 68.213 68.868 0.263 0.000 1.584 177 T HN 0.402 nan 8.240 nan 0.000 0.411 178 Y N 3.725 124.113 120.300 0.146 0.000 2.712 178 Y HA 0.399 4.951 4.550 0.003 0.000 0.333 178 Y C 0.082 175.959 175.900 -0.038 0.000 1.225 178 Y CA 0.144 58.271 58.100 0.045 0.000 1.499 178 Y CB 0.344 38.840 38.460 0.060 0.000 1.288 178 Y HN 0.734 nan 8.280 nan 0.000 0.575 179 S N 3.439 118.401 115.700 -1.230 0.000 2.607 179 S HA 0.421 4.892 4.470 0.002 0.000 0.273 179 S C -1.103 172.293 174.600 -2.006 0.000 1.148 179 S CA -1.046 56.198 58.200 -1.595 0.000 0.833 179 S CB 1.837 64.513 63.200 -0.873 0.000 1.130 179 S HN 0.713 nan 8.310 nan 0.000 0.470 180 N N -0.112 117.038 118.700 -2.583 0.000 2.628 180 N HA 0.300 5.041 4.740 0.002 0.000 0.299 180 N C -1.718 173.081 175.510 -1.185 0.000 1.834 180 N CA -0.513 51.545 53.050 -1.654 0.000 0.871 180 N CB 0.113 37.720 38.487 -1.467 0.000 1.377 180 N HN 0.720 nan 8.380 nan 0.000 0.493 181 W N 1.870 122.768 121.300 -0.670 0.000 2.231 181 W HA 0.149 4.811 4.660 0.003 0.000 0.341 181 W C 1.044 177.446 176.519 -0.195 0.000 1.298 181 W CA -0.380 56.795 57.345 -0.285 0.000 1.266 181 W CB 0.672 30.006 29.460 -0.209 0.000 1.172 181 W HN -0.141 nan 8.180 nan 0.000 0.568 182 K N 2.307 122.825 120.400 0.198 0.000 2.219 182 K HA 0.058 4.379 4.320 0.002 0.000 0.258 182 K C 0.321 176.963 176.600 0.069 0.000 1.008 182 K CA -0.707 55.632 56.287 0.086 0.000 0.928 182 K CB 0.435 32.986 32.500 0.084 0.000 0.983 182 K HN 0.324 nan 8.250 nan 0.000 0.484 183 K N 1.754 122.168 120.400 0.024 0.000 2.489 183 K HA -0.157 4.164 4.320 0.002 0.000 0.278 183 K C -0.595 176.003 176.600 -0.004 0.000 1.000 183 K CA 0.630 56.919 56.287 0.004 0.000 1.012 183 K CB 0.240 32.737 32.500 -0.005 0.000 0.903 183 K HN 0.599 nan 8.250 nan 0.000 0.485 184 D N 1.296 121.680 120.400 -0.027 0.000 3.090 184 D HA -0.140 4.501 4.640 0.002 0.000 0.215 184 D C -0.779 175.478 176.300 -0.071 0.000 1.140 184 D CA 1.120 55.094 54.000 -0.043 0.000 0.937 184 D CB -0.421 40.366 40.800 -0.021 0.000 1.108 184 D HN 0.603 nan 8.370 nan 0.000 0.420 185 E N 0.054 120.192 120.200 -0.103 0.000 2.312 185 E HA 0.448 4.799 4.350 0.002 0.000 0.267 185 E C -2.285 173.957 176.600 -0.596 0.000 0.894 185 E CA -1.545 54.730 56.400 -0.207 0.000 0.773 185 E CB 2.298 31.998 29.700 -0.000 0.000 1.241 185 E HN -0.014 nan 8.360 nan 0.000 0.432 186 P HA 0.160 nan 4.420 nan 0.000 0.277 186 P C -0.060 177.059 177.300 -0.302 0.000 1.240 186 P CA -0.176 62.478 63.100 -0.744 0.000 0.798 186 P CB 0.825 31.909 31.700 -1.025 0.000 0.979 187 N N -0.181 118.447 118.700 -0.120 0.000 2.118 187 N HA -0.009 4.732 4.740 0.002 0.000 0.226 187 N C -0.034 175.485 175.510 0.015 0.000 1.305 187 N CA -0.164 52.863 53.050 -0.038 0.000 0.890 187 N CB -0.867 37.626 38.487 0.011 0.000 1.118 187 N HN 0.268 nan 8.380 nan 0.000 0.511 188 D N 1.308 121.731 120.400 0.038 0.000 2.704 188 D HA -0.284 4.357 4.640 0.002 0.000 0.232 188 D C -0.517 175.812 176.300 0.048 0.000 1.183 188 D CA 0.689 54.716 54.000 0.045 0.000 0.647 188 D CB -1.519 39.279 40.800 -0.003 0.000 1.013 188 D HN 0.490 nan 8.370 nan 0.000 0.415 189 H N 0.179 119.250 119.070 0.002 0.000 3.001 189 H HA 0.335 4.892 4.556 0.002 0.000 0.334 189 H C 1.625 176.957 175.328 0.007 0.000 1.034 189 H CA 1.860 57.910 56.048 0.002 0.000 1.420 189 H CB 0.254 30.021 29.762 0.008 0.000 1.405 189 H HN 0.556 nan 8.280 nan 0.000 0.593 190 G N 3.378 111.854 108.800 -0.541 0.000 2.583 190 G HA2 -0.411 3.550 3.960 0.002 0.000 0.292 190 G HA3 -0.411 3.550 3.960 0.002 0.000 0.292 190 G C 1.262 176.101 174.900 -0.101 0.000 1.203 190 G CA 1.448 46.383 45.100 -0.274 0.000 0.987 190 G HN 0.880 nan 8.290 nan 0.000 0.554 191 S N 0.575 116.257 115.700 -0.030 0.000 2.500 191 S HA 0.396 4.867 4.470 0.002 0.000 0.239 191 S C 1.537 176.134 174.600 -0.006 0.000 0.989 191 S CA 1.310 59.502 58.200 -0.013 0.000 0.951 191 S CB -0.300 62.904 63.200 0.008 0.000 0.759 191 S HN 2.724 nan 8.310 nan 0.000 0.523 192 G N -0.201 108.605 108.800 0.009 0.000 2.348 192 G HA2 0.280 4.241 3.960 0.002 0.000 0.606 192 G HA3 0.280 4.241 3.960 0.002 0.000 0.606 192 G C -1.777 173.153 174.900 0.050 0.000 1.466 192 G CA -1.075 44.034 45.100 0.016 0.000 0.950 192 G HN 0.210 nan 8.290 nan 0.000 0.657 193 E N 0.383 120.616 120.200 0.055 0.000 2.281 193 E HA 0.411 4.762 4.350 0.002 0.000 0.266 193 E C -0.926 175.719 176.600 0.076 0.000 0.893 193 E CA -0.741 55.711 56.400 0.087 0.000 0.798 193 E CB 1.941 31.715 29.700 0.124 0.000 1.245 193 E HN 0.344 nan 8.360 nan 0.000 0.410 194 D N 0.916 121.339 120.400 0.038 0.000 2.433 194 D HA 0.128 4.769 4.640 0.002 0.000 0.211 194 D C 0.003 176.300 176.300 -0.006 0.000 1.114 194 D CA 0.189 54.174 54.000 -0.026 0.000 0.837 194 D CB 0.466 41.206 40.800 -0.099 0.000 0.984 194 D HN 0.236 nan 8.370 nan 0.000 0.505 195 c N 0.026 118.635 118.600 0.015 0.000 2.423 195 c HA 0.757 5.328 4.570 0.002 0.000 0.378 195 c C 0.067 174.231 174.090 0.122 0.000 1.244 195 c CA -0.630 55.646 56.329 -0.089 0.000 1.978 195 c CB 2.072 44.398 42.510 -0.306 0.000 2.252 195 c HN -0.090 nan 8.230 nan 0.000 0.526 196 V N 1.221 121.170 119.914 0.059 0.000 2.709 196 V HA 0.646 4.767 4.120 0.002 0.000 0.308 196 V C -0.143 175.886 176.094 -0.107 0.000 1.062 196 V CA -0.295 61.997 62.300 -0.014 0.000 0.901 196 V CB 2.071 33.769 31.823 -0.208 0.000 1.003 196 V HN 1.048 nan 8.190 nan 0.000 0.425 197 T N 1.920 116.338 114.554 -0.228 0.000 2.887 197 T HA 0.748 5.099 4.350 0.002 0.000 0.288 197 T C -0.530 173.989 174.700 -0.301 0.000 1.021 197 T CA -0.530 61.351 62.100 -0.364 0.000 1.000 197 T CB 2.044 70.537 68.868 -0.623 0.000 1.034 197 T HN 0.630 nan 8.240 nan 0.000 0.467 198 I N 4.010 124.410 120.570 -0.282 0.000 2.365 198 I HA 0.547 4.718 4.170 0.002 0.000 0.291 198 I C 0.233 176.308 176.117 -0.069 0.000 1.004 198 I CA -0.597 60.620 61.300 -0.139 0.000 1.311 198 I CB 0.577 38.498 38.000 -0.133 0.000 1.401 198 I HN 0.784 nan 8.210 nan 0.000 0.491 199 V N 3.572 123.490 119.914 0.007 0.000 6.652 199 V HA 0.519 4.640 4.120 0.002 0.000 0.274 199 V C -0.392 175.713 176.094 0.020 0.000 1.662 199 V CA -0.486 61.812 62.300 -0.003 0.000 0.592 199 V CB -0.057 31.762 31.823 -0.007 0.000 1.533 199 V HN 0.584 nan 8.190 nan 0.000 0.374 200 D N 1.324 121.735 120.400 0.019 0.000 2.425 200 D HA 0.263 4.904 4.640 0.002 0.000 0.247 200 D C 0.310 176.622 176.300 0.019 0.000 1.147 200 D CA 1.387 55.397 54.000 0.017 0.000 0.879 200 D CB 0.046 40.854 40.800 0.012 0.000 1.179 200 D HN 0.761 nan 8.370 nan 0.000 0.456 201 N N 1.087 119.797 118.700 0.015 0.000 2.863 201 N HA -0.212 4.529 4.740 0.002 0.000 0.245 201 N C 1.021 176.542 175.510 0.018 0.000 1.001 201 N CA 1.140 54.197 53.050 0.011 0.000 0.901 201 N CB -1.085 37.404 38.487 0.003 0.000 1.124 201 N HN 0.718 nan 8.380 nan 0.000 0.582 202 G N -1.508 107.314 108.800 0.036 0.000 2.179 202 G HA2 -0.333 3.628 3.960 0.002 0.000 0.260 202 G HA3 -0.333 3.628 3.960 0.002 0.000 0.260 202 G C 0.155 175.123 174.900 0.113 0.000 0.977 202 G CA 0.518 45.660 45.100 0.070 0.000 0.641 202 G HN 0.406 nan 8.290 nan 0.000 0.533 203 L N -0.855 120.407 121.223 0.066 0.000 2.476 203 L HA 0.526 4.867 4.340 0.002 0.000 0.255 203 L C 0.747 177.768 176.870 0.253 0.000 1.218 203 L CA -0.628 54.233 54.840 0.034 0.000 0.819 203 L CB 0.248 42.312 42.059 0.008 0.000 1.119 203 L HN 0.123 nan 8.230 nan 0.000 0.485 204 W N 0.495 121.720 121.300 -0.125 0.000 2.627 204 W HA 0.439 5.100 4.660 0.001 0.000 0.339 204 W C -0.265 176.314 176.519 0.101 0.000 1.058 204 W CA -0.998 56.258 57.345 -0.147 0.000 1.223 204 W CB 0.774 29.905 29.460 -0.548 0.000 1.389 204 W HN 0.293 nan 8.180 nan 0.000 0.541 205 N N 1.736 120.627 118.700 0.317 0.000 2.310 205 N HA 0.192 4.933 4.740 0.002 0.000 0.292 205 N C -1.414 174.247 175.510 0.252 0.000 1.049 205 N CA -0.478 52.737 53.050 0.275 0.000 0.849 205 N CB 1.328 39.872 38.487 0.096 0.000 1.532 205 N HN 0.340 nan 8.380 nan 0.000 0.479 206 D N 2.431 122.986 120.400 0.258 0.000 2.302 206 D HA 0.396 5.037 4.640 0.002 0.000 0.248 206 D C -0.264 176.113 176.300 0.129 0.000 1.094 206 D CA -0.080 54.050 54.000 0.216 0.000 0.897 206 D CB 1.235 42.169 40.800 0.223 0.000 1.200 206 D HN 0.459 nan 8.370 nan 0.000 0.429 207 I N -0.115 120.531 120.570 0.127 0.000 3.195 207 I HA 0.254 4.425 4.170 0.002 0.000 0.313 207 I C -0.684 175.532 176.117 0.166 0.000 1.237 207 I CA -0.725 60.642 61.300 0.112 0.000 0.963 207 I CB 2.271 40.282 38.000 0.020 0.000 1.278 207 I HN 0.438 nan 8.210 nan 0.000 0.460 208 S N 2.481 118.285 115.700 0.173 0.000 2.537 208 S HA 0.040 4.511 4.470 0.002 0.000 0.286 208 S C 1.169 175.920 174.600 0.252 0.000 1.299 208 S CA -0.159 58.143 58.200 0.170 0.000 1.067 208 S CB 0.170 63.461 63.200 0.152 0.000 0.864 208 S HN 0.746 nan 8.310 nan 0.000 0.494 209 c N 4.244 122.930 118.600 0.143 0.000 2.422 209 c HA -0.007 4.564 4.570 0.002 0.000 0.286 209 c C 2.473 176.669 174.090 0.176 0.000 1.412 209 c CA 0.248 56.621 56.329 0.074 0.000 1.786 209 c CB -1.461 41.023 42.510 -0.043 0.000 1.835 209 c HN 0.878 nan 8.230 nan 0.000 0.533 210 Q N 0.740 120.651 119.800 0.185 0.000 2.389 210 Q HA 0.291 4.632 4.340 0.002 0.000 0.204 210 Q C 1.154 177.285 176.000 0.219 0.000 0.944 210 Q CA 0.484 56.387 55.803 0.166 0.000 0.908 210 Q CB -0.224 28.580 28.738 0.109 0.000 1.002 210 Q HN 0.692 nan 8.270 nan 0.000 0.493 211 A N -0.066 122.942 122.820 0.313 0.000 2.386 211 A HA 0.407 4.729 4.320 0.002 0.000 0.246 211 A C -0.094 177.687 177.584 0.329 0.000 1.089 211 A CA -0.250 51.947 52.037 0.267 0.000 0.790 211 A CB 0.508 19.699 19.000 0.318 0.000 1.042 211 A HN 0.137 nan 8.150 nan 0.000 0.497 212 S N 1.222 116.934 115.700 0.021 0.000 2.433 212 S HA 0.552 5.023 4.470 0.002 0.000 0.310 212 S C -0.536 173.822 174.600 -0.404 0.000 1.097 212 S CA -0.448 57.755 58.200 0.005 0.000 1.103 212 S CB 0.175 63.364 63.200 -0.018 0.000 0.992 212 S HN 0.685 nan 8.310 nan 0.000 0.469 213 H N 0.537 119.593 119.070 -0.022 0.000 2.894 213 H HA 0.338 4.895 4.556 0.002 0.000 0.368 213 H C -0.185 175.125 175.328 -0.031 0.000 1.181 213 H CA -0.689 55.221 56.048 -0.231 0.000 1.146 213 H CB 1.335 30.621 29.762 -0.793 0.000 1.839 213 H HN 0.386 nan 8.280 nan 0.000 0.557 214 T N 1.431 116.031 114.554 0.077 0.000 2.908 214 T HA 0.173 4.524 4.350 0.002 0.000 0.301 214 T C 0.485 175.258 174.700 0.121 0.000 1.019 214 T CA -0.134 62.019 62.100 0.088 0.000 1.152 214 T CB 0.035 68.945 68.868 0.070 0.000 0.966 214 T HN 0.549 nan 8.240 nan 0.000 0.540 215 A N 3.959 126.842 122.820 0.106 0.000 2.347 215 A HA 0.545 4.866 4.320 0.002 0.000 0.287 215 A C -0.161 177.450 177.584 0.046 0.000 1.199 215 A CA -0.545 51.550 52.037 0.096 0.000 0.851 215 A CB 0.111 19.153 19.000 0.069 0.000 1.118 215 A HN 0.691 nan 8.150 nan 0.000 0.525 216 V N 2.851 122.794 119.914 0.049 0.000 2.531 216 V HA 0.337 4.458 4.120 0.002 0.000 0.301 216 V C -0.190 175.915 176.094 0.019 0.000 1.034 216 V CA -0.660 61.659 62.300 0.031 0.000 0.865 216 V CB 1.237 33.068 31.823 0.012 0.000 0.995 216 V HN 1.006 nan 8.190 nan 0.000 0.424 217 c N 3.774 122.378 118.600 0.007 0.000 2.399 217 c HA 0.802 5.373 4.570 0.002 0.000 0.348 217 c C 0.143 174.104 174.090 -0.215 0.000 1.183 217 c CA -0.702 55.532 56.329 -0.159 0.000 2.023 217 c CB 1.235 43.601 42.510 -0.241 0.000 2.361 217 c HN 1.032 nan 8.230 nan 0.000 0.521 218 E N 0.585 120.505 120.200 -0.467 0.000 2.256 218 E HA 0.768 5.119 4.350 0.002 0.000 0.267 218 E C -1.818 174.168 176.600 -1.023 0.000 0.892 218 E CA -0.403 55.687 56.400 -0.517 0.000 0.775 218 E CB 1.325 30.948 29.700 -0.130 0.000 1.207 218 E HN 0.497 nan 8.360 nan 0.000 0.420 219 F N 0.747 120.305 119.950 -0.653 0.000 2.563 219 F HA 0.430 4.957 4.527 0.001 0.000 0.316 219 F C -2.234 173.375 175.800 -0.318 0.000 1.076 219 F CA -2.555 55.142 58.000 -0.505 0.000 0.921 219 F CB 1.895 40.432 39.000 -0.772 0.000 1.209 219 F HN 0.335 nan 8.300 nan 0.000 0.462 220 P HA 0.065 nan 4.420 nan 0.000 0.266 220 P C -0.560 176.786 177.300 0.078 0.000 1.193 220 P CA 0.076 63.192 63.100 0.026 0.000 0.770 220 P CB 0.430 32.159 31.700 0.048 0.000 0.836 221 A N 0.000 122.841 122.820 0.035 0.000 2.254 221 A HA 0.000 4.321 4.320 0.002 0.000 0.244 221 A CA 0.000 52.066 52.037 0.049 0.000 0.836 221 A CB 0.000 19.011 19.000 0.019 0.000 0.831 221 A HN 0.000 nan 8.150 nan 0.000 0.486