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 1kwx_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 -0.001 0.000 0.836 73 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 74 I N 1.799 122.368 120.570 -0.001 0.000 2.208 74 I HA -0.188 3.983 4.170 0.002 0.000 0.245 74 I C 2.049 178.165 176.117 -0.002 0.000 1.097 74 I CA 2.344 63.644 61.300 -0.001 0.000 1.363 74 I CB -0.068 37.931 38.000 -0.001 0.000 1.051 74 I HN 0.863 nan 8.210 nan 0.000 0.413 75 E N -0.751 119.448 120.200 -0.002 0.000 2.153 75 E HA -0.180 4.171 4.350 0.002 0.000 0.194 75 E C 2.261 178.860 176.600 -0.002 0.000 0.988 75 E CA 1.399 57.798 56.400 -0.002 0.000 0.811 75 E CB -0.103 29.596 29.700 -0.002 0.000 0.746 75 E HN 0.372 nan 8.360 nan 0.000 0.466 76 V N 1.388 121.301 119.914 -0.002 0.000 2.379 76 V HA -0.236 3.885 4.120 0.002 0.000 0.245 76 V C 2.006 178.099 176.094 -0.002 0.000 1.044 76 V CA 1.670 63.968 62.300 -0.002 0.000 1.036 76 V CB -0.306 31.516 31.823 -0.002 0.000 0.664 76 V HN 0.175 nan 8.190 nan 0.000 0.453 77 K N -0.174 120.225 120.400 -0.002 0.000 2.097 77 K HA -0.076 4.245 4.320 0.002 0.000 0.205 77 K C 2.125 178.724 176.600 -0.002 0.000 1.050 77 K CA 1.191 57.477 56.287 -0.002 0.000 0.938 77 K CB -0.251 32.247 32.500 -0.002 0.000 0.718 77 K HN 0.336 nan 8.250 nan 0.000 0.442 78 L N 0.480 121.701 121.223 -0.002 0.000 2.056 78 L HA -0.181 4.160 4.340 0.002 0.000 0.207 78 L C 2.567 179.435 176.870 -0.002 0.000 1.078 78 L CA 1.124 55.963 54.840 -0.002 0.000 0.749 78 L CB -0.495 41.563 42.059 -0.002 0.000 0.901 78 L HN 0.220 nan 8.230 nan 0.000 0.433 79 A N 0.087 122.906 122.820 -0.002 0.000 1.933 79 A HA -0.266 4.056 4.320 0.002 0.000 0.218 79 A C 1.984 179.567 177.584 -0.003 0.000 1.175 79 A CA 2.128 54.164 52.037 -0.003 0.000 0.628 79 A CB -0.747 18.251 19.000 -0.003 0.000 0.814 79 A HN 0.517 nan 8.150 nan 0.000 0.444 80 N N -0.556 118.142 118.700 -0.003 0.000 2.142 80 N HA -0.162 4.579 4.740 0.002 0.000 0.186 80 N C 1.769 177.277 175.510 -0.003 0.000 1.023 80 N CA 1.925 54.973 53.050 -0.003 0.000 0.852 80 N CB -0.353 38.132 38.487 -0.003 0.000 0.998 80 N HN 0.513 nan 8.380 nan 0.000 0.424 81 M N 0.223 119.821 119.600 -0.003 0.000 2.159 81 M HA -0.141 4.341 4.480 0.002 0.000 0.263 81 M C 1.491 177.789 176.300 -0.003 0.000 1.063 81 M CA 1.595 56.893 55.300 -0.003 0.000 1.110 81 M CB -0.086 32.512 32.600 -0.003 0.000 1.374 81 M HN 0.209 nan 8.290 nan 0.000 0.411 82 E N 0.238 120.436 120.200 -0.003 0.000 2.077 82 E HA -0.182 4.169 4.350 0.002 0.000 0.193 82 E C 2.002 178.599 176.600 -0.004 0.000 0.989 82 E CA 1.317 57.715 56.400 -0.003 0.000 0.800 82 E CB -0.255 29.444 29.700 -0.003 0.000 0.746 82 E HN 0.680 nan 8.360 nan 0.000 0.452 83 A N 1.521 124.338 122.820 -0.004 0.000 1.930 83 A HA -0.191 4.130 4.320 0.002 0.000 0.217 83 A C 1.988 179.569 177.584 -0.005 0.000 1.175 83 A CA 1.100 53.134 52.037 -0.005 0.000 0.627 83 A CB -0.210 18.787 19.000 -0.005 0.000 0.815 83 A HN 0.074 nan 8.150 nan 0.000 0.443 84 E N 0.009 120.206 120.200 -0.005 0.000 2.072 84 E HA -0.139 4.212 4.350 0.002 0.000 0.191 84 E C 2.009 178.606 176.600 -0.005 0.000 0.985 84 E CA 1.102 57.499 56.400 -0.005 0.000 0.801 84 E CB -0.356 29.341 29.700 -0.005 0.000 0.750 84 E HN 0.726 nan 8.360 nan 0.000 0.452 85 I N 1.418 121.985 120.570 -0.005 0.000 2.202 85 I HA -0.283 3.888 4.170 0.002 0.000 0.242 85 I C 1.993 178.107 176.117 -0.005 0.000 1.091 85 I CA 1.104 62.401 61.300 -0.005 0.000 1.368 85 I CB -0.379 37.618 38.000 -0.004 0.000 1.058 85 I HN 0.104 nan 8.210 nan 0.000 0.410 86 N N -0.164 118.533 118.700 -0.005 0.000 2.166 86 N HA -0.157 4.584 4.740 0.002 0.000 0.186 86 N C 1.652 177.158 175.510 -0.007 0.000 1.019 86 N CA 1.639 54.686 53.050 -0.006 0.000 0.856 86 N CB -0.062 38.422 38.487 -0.005 0.000 0.993 86 N HN 0.307 nan 8.380 nan 0.000 0.426 87 T N 1.359 115.909 114.554 -0.007 0.000 2.777 87 T HA -0.042 4.309 4.350 0.002 0.000 0.266 87 T C 1.974 176.669 174.700 -0.009 0.000 1.040 87 T CA 0.678 62.773 62.100 -0.008 0.000 1.141 87 T CB -0.181 68.682 68.868 -0.008 0.000 0.868 87 T HN 0.149 nan 8.240 nan 0.000 0.444 88 L N 0.461 121.679 121.223 -0.008 0.000 2.046 88 L HA -0.117 4.224 4.340 0.002 0.000 0.208 88 L C 2.685 179.550 176.870 -0.009 0.000 1.077 88 L CA 1.430 56.264 54.840 -0.009 0.000 0.747 88 L CB -0.403 41.651 42.059 -0.008 0.000 0.896 88 L HN 0.230 nan 8.230 nan 0.000 0.432 89 K N -0.553 119.842 120.400 -0.008 0.000 2.063 89 K HA -0.145 4.176 4.320 0.002 0.000 0.208 89 K C 2.252 178.847 176.600 -0.009 0.000 1.048 89 K CA 1.706 57.988 56.287 -0.008 0.000 0.928 89 K CB -0.179 32.318 32.500 -0.006 0.000 0.713 89 K HN 0.183 nan 8.250 nan 0.000 0.442 90 S N 1.128 116.822 115.700 -0.010 0.000 2.368 90 S HA -0.099 4.372 4.470 0.002 0.000 0.224 90 S C 1.733 176.325 174.600 -0.014 0.000 1.029 90 S CA 1.205 59.398 58.200 -0.012 0.000 0.988 90 S CB -0.046 63.146 63.200 -0.012 0.000 0.838 90 S HN 0.275 nan 8.310 nan 0.000 0.462 91 K N 0.641 121.033 120.400 -0.013 0.000 2.097 91 K HA -0.001 4.320 4.320 0.002 0.000 0.205 91 K C 2.057 178.648 176.600 -0.015 0.000 1.050 91 K CA 0.817 57.095 56.287 -0.015 0.000 0.938 91 K CB -0.315 32.178 32.500 -0.013 0.000 0.718 91 K HN 0.172 nan 8.250 nan 0.000 0.442 92 L N 1.979 123.194 121.223 -0.014 0.000 2.093 92 L HA -0.157 4.184 4.340 0.002 0.000 0.208 92 L C 2.234 179.095 176.870 -0.015 0.000 1.085 92 L CA 1.759 56.589 54.840 -0.016 0.000 0.755 92 L CB -0.391 41.659 42.059 -0.016 0.000 0.904 92 L HN 0.188 nan 8.230 nan 0.000 0.435 93 E N -0.656 119.536 120.200 -0.013 0.000 2.110 93 E HA -0.222 4.129 4.350 0.002 0.000 0.193 93 E C 2.202 178.794 176.600 -0.013 0.000 0.988 93 E CA 1.303 57.697 56.400 -0.010 0.000 0.804 93 E CB -0.199 29.496 29.700 -0.008 0.000 0.745 93 E HN 0.604 nan 8.360 nan 0.000 0.458 94 L N 0.423 121.635 121.223 -0.018 0.000 2.093 94 L HA -0.139 4.202 4.340 0.002 0.000 0.208 94 L C 2.611 179.470 176.870 -0.018 0.000 1.085 94 L CA 1.479 56.304 54.840 -0.025 0.000 0.755 94 L CB -0.416 41.626 42.059 -0.029 0.000 0.904 94 L HN 0.220 nan 8.230 nan 0.000 0.435 95 T N -0.578 113.970 114.554 -0.011 0.000 2.708 95 T HA -0.171 4.180 4.350 0.002 0.000 0.266 95 T C 1.602 176.310 174.700 0.013 0.000 1.037 95 T CA 1.743 63.843 62.100 -0.001 0.000 1.146 95 T CB -0.377 68.485 68.868 -0.011 0.000 0.865 95 T HN 0.420 nan 8.240 nan 0.000 0.435 96 N N 0.533 119.231 118.700 -0.004 0.000 2.084 96 N HA -0.083 4.658 4.740 0.002 0.000 0.190 96 N C 2.007 177.530 175.510 0.022 0.000 1.030 96 N CA 0.961 54.013 53.050 0.003 0.000 0.849 96 N CB -0.035 38.447 38.487 -0.007 0.000 1.012 96 N HN 0.356 nan 8.380 nan 0.000 0.423 97 K N 0.565 120.964 120.400 -0.001 0.000 2.026 97 K HA -0.140 4.182 4.320 0.002 0.000 0.208 97 K C 2.001 178.591 176.600 -0.017 0.000 1.048 97 K CA 0.868 57.142 56.287 -0.022 0.000 0.929 97 K CB -0.251 32.226 32.500 -0.037 0.000 0.713 97 K HN 0.099 nan 8.250 nan 0.000 0.439 98 L N 1.112 122.334 121.223 -0.001 0.000 2.083 98 L HA -0.191 4.150 4.340 0.002 0.000 0.209 98 L C 2.404 179.313 176.870 0.064 0.000 1.083 98 L CA 1.851 56.709 54.840 0.031 0.000 0.752 98 L CB -0.736 41.332 42.059 0.016 0.000 0.899 98 L HN 0.319 nan 8.230 nan 0.000 0.433 99 H N -0.250 118.792 119.070 -0.047 0.000 2.353 99 H HA -0.097 4.460 4.556 0.002 0.000 0.300 99 H C 1.870 177.087 175.328 -0.186 0.000 1.090 99 H CA 1.577 57.577 56.048 -0.080 0.000 1.327 99 H CB 0.145 29.860 29.762 -0.078 0.000 1.383 99 H HN 0.443 nan 8.280 nan 0.000 0.508 100 A N 0.833 123.479 122.820 -0.289 0.000 1.902 100 A HA -0.174 4.147 4.320 0.002 0.000 0.217 100 A C 2.399 179.641 177.584 -0.571 0.000 1.181 100 A CA 1.336 52.899 52.037 -0.789 0.000 0.623 100 A CB -1.255 17.275 19.000 -0.783 0.000 0.818 100 A HN 0.513 nan 8.150 nan 0.000 0.443 101 F N 1.486 121.203 119.950 -0.388 0.000 2.102 101 F HA -0.152 4.376 4.527 0.001 0.000 0.298 101 F C 2.462 178.117 175.800 -0.242 0.000 1.105 101 F CA 1.945 59.788 58.000 -0.261 0.000 1.239 101 F CB -0.416 38.485 39.000 -0.165 0.000 0.991 101 F HN 0.187 nan 8.300 nan 0.000 0.474 102 S N 0.016 115.589 115.700 -0.211 0.000 2.419 102 S HA -0.122 4.349 4.470 0.002 0.000 0.233 102 S C 1.679 176.078 174.600 -0.336 0.000 1.016 102 S CA 1.060 59.094 58.200 -0.275 0.000 0.974 102 S CB -0.235 62.877 63.200 -0.147 0.000 0.786 102 S HN 0.291 nan 8.310 nan 0.000 0.492 103 M N 0.266 119.612 119.600 -0.423 0.000 2.563 103 M HA 0.231 4.713 4.480 0.002 0.000 0.231 103 M C 1.563 177.738 176.300 -0.209 0.000 1.136 103 M CA 0.310 55.421 55.300 -0.315 0.000 1.026 103 M CB -0.871 31.514 32.600 -0.358 0.000 1.597 103 M HN 0.459 nan 8.290 nan 0.000 0.495 104 G N 0.952 109.577 108.800 -0.292 0.000 2.159 104 G HA2 -0.244 3.717 3.960 0.002 0.000 0.227 104 G HA3 -0.244 3.717 3.960 0.002 0.000 0.227 104 G C 0.319 175.125 174.900 -0.156 0.000 0.986 104 G CA 0.041 45.019 45.100 -0.204 0.000 0.651 104 G HN 0.450 nan 8.290 nan 0.000 0.523 105 K N 1.186 121.433 120.400 -0.255 0.000 2.436 105 K HA 0.235 4.556 4.320 0.002 0.000 0.282 105 K C 0.357 176.919 176.600 -0.064 0.000 1.044 105 K CA 0.034 56.227 56.287 -0.158 0.000 1.028 105 K CB 0.251 32.506 32.500 -0.408 0.000 0.919 105 K HN 0.036 nan 8.250 nan 0.000 0.474 106 K N 2.144 122.544 120.400 0.001 0.000 2.118 106 K HA 0.137 4.458 4.320 0.002 0.000 0.264 106 K C -0.188 176.436 176.600 0.040 0.000 1.000 106 K CA -0.433 55.867 56.287 0.022 0.000 0.929 106 K CB 1.436 33.953 32.500 0.029 0.000 1.021 106 K HN 0.539 nan 8.250 nan 0.000 0.463 107 S N 0.425 116.155 115.700 0.049 0.000 2.546 107 S HA 0.172 4.643 4.470 0.002 0.000 0.290 107 S C 1.209 175.829 174.600 0.033 0.000 1.290 107 S CA 0.838 59.063 58.200 0.042 0.000 1.069 107 S CB 0.013 63.236 63.200 0.039 0.000 0.846 107 S HN 0.817 nan 8.310 nan 0.000 0.495 108 G N 2.336 111.155 108.800 0.032 0.000 2.166 108 G HA2 -0.235 3.726 3.960 0.002 0.000 0.260 108 G HA3 -0.235 3.726 3.960 0.002 0.000 0.260 108 G C -0.091 174.825 174.900 0.026 0.000 0.986 108 G CA 0.256 45.372 45.100 0.026 0.000 0.683 108 G HN 0.522 nan 8.290 nan 0.000 0.527 109 K N 0.373 120.793 120.400 0.034 0.000 2.267 109 K HA 0.448 4.769 4.320 0.002 0.000 0.246 109 K C 0.614 177.226 176.600 0.021 0.000 0.954 109 K CA -0.740 55.562 56.287 0.025 0.000 0.824 109 K CB 1.868 34.388 32.500 0.033 0.000 1.167 109 K HN 0.543 nan 8.250 nan 0.000 0.431 110 K N 0.846 121.214 120.400 -0.055 0.000 2.107 110 K HA 0.437 4.758 4.320 0.002 0.000 0.251 110 K C -0.173 176.258 176.600 -0.282 0.000 1.012 110 K CA -0.463 55.740 56.287 -0.139 0.000 0.920 110 K CB 0.355 32.710 32.500 -0.241 0.000 1.033 110 K HN 0.463 nan 8.250 nan 0.000 0.478 111 F N -1.316 118.366 119.950 -0.448 0.000 2.579 111 F HA 0.679 5.206 4.527 0.001 0.000 0.324 111 F C -1.364 174.090 175.800 -0.576 0.000 1.058 111 F CA -1.499 56.200 58.000 -0.500 0.000 0.944 111 F CB 1.034 39.946 39.000 -0.148 0.000 1.245 111 F HN 0.280 nan 8.300 nan 0.000 0.477 112 F N 1.321 121.400 119.950 0.216 0.000 2.508 112 F HA 0.785 5.314 4.527 0.002 0.000 0.325 112 F C -0.541 175.383 175.800 0.207 0.000 1.090 112 F CA -1.294 56.768 58.000 0.104 0.000 0.945 112 F CB 2.064 41.099 39.000 0.059 0.000 1.156 112 F HN 0.414 nan 8.300 nan 0.000 0.463 113 V N 0.826 120.948 119.914 0.345 0.000 2.971 113 V HA 0.768 4.889 4.120 0.002 0.000 0.309 113 V C -0.580 175.605 176.094 0.151 0.000 1.130 113 V CA -0.653 61.812 62.300 0.276 0.000 0.964 113 V CB 2.239 34.286 31.823 0.373 0.000 1.029 113 V HN 0.862 nan 8.190 nan 0.000 0.427 114 T N 1.155 115.725 114.554 0.026 0.000 2.868 114 T HA 0.400 4.751 4.350 0.002 0.000 0.306 114 T C -0.121 174.472 174.700 -0.179 0.000 1.224 114 T CA -0.286 61.754 62.100 -0.100 0.000 1.012 114 T CB 1.678 70.402 68.868 -0.241 0.000 1.221 114 T HN 0.888 nan 8.240 nan 0.000 0.499 115 N N 1.538 120.169 118.700 -0.116 0.000 2.187 115 N HA 0.095 4.836 4.740 0.002 0.000 0.212 115 N C 0.386 175.920 175.510 0.041 0.000 1.152 115 N CA -0.011 53.026 53.050 -0.021 0.000 0.872 115 N CB -0.332 38.182 38.487 0.046 0.000 1.025 115 N HN 0.810 nan 8.380 nan 0.000 0.514 116 H N -1.024 118.084 119.070 0.063 0.000 3.211 116 H HA -0.177 4.380 4.556 0.002 0.000 0.240 116 H C -0.441 174.913 175.328 0.044 0.000 1.148 116 H CA 1.254 57.332 56.048 0.050 0.000 1.160 116 H CB -1.584 28.203 29.762 0.041 0.000 1.232 116 H HN 0.644 nan 8.280 nan 0.000 0.321 117 E N 1.197 121.466 120.200 0.114 0.000 2.331 117 E HA 0.335 4.686 4.350 0.002 0.000 0.272 117 E C 0.052 176.701 176.600 0.081 0.000 1.036 117 E CA -0.482 55.970 56.400 0.088 0.000 0.864 117 E CB 0.829 30.570 29.700 0.069 0.000 1.035 117 E HN 0.236 nan 8.360 nan 0.000 0.408 118 R N 4.366 124.905 120.500 0.065 0.000 2.407 118 R HA 0.502 4.844 4.340 0.002 0.000 0.303 118 R C -0.140 176.203 176.300 0.071 0.000 0.981 118 R CA -0.297 55.838 56.100 0.058 0.000 0.905 118 R CB 1.247 31.549 30.300 0.004 0.000 1.099 118 R HN 0.582 nan 8.270 nan 0.000 0.459 119 M N 0.036 119.715 119.600 0.131 0.000 2.833 119 M HA 0.535 5.016 4.480 0.002 0.000 0.270 119 M C -2.989 173.476 176.300 0.275 0.000 1.209 119 M CA -2.549 52.837 55.300 0.143 0.000 0.826 119 M CB 2.267 34.926 32.600 0.098 0.000 1.657 119 M HN 0.149 nan 8.290 nan 0.000 0.492 120 P HA 0.122 nan 4.420 nan 0.000 0.270 120 P C -0.043 177.306 177.300 0.083 0.000 1.223 120 P CA -0.233 63.008 63.100 0.235 0.000 0.785 120 P CB 0.309 32.078 31.700 0.116 0.000 0.923 121 F N 2.294 121.991 119.950 -0.422 0.000 2.126 121 F HA -0.258 4.270 4.527 0.001 0.000 0.299 121 F C 2.222 177.823 175.800 -0.333 0.000 1.096 121 F CA 2.531 60.047 58.000 -0.806 0.000 1.255 121 F CB -0.911 37.436 39.000 -1.088 0.000 0.997 121 F HN 0.304 nan 8.300 nan 0.000 0.479 122 S N -0.086 115.467 115.700 -0.245 0.000 2.400 122 S HA -0.210 4.261 4.470 0.002 0.000 0.232 122 S C 2.015 176.462 174.600 -0.255 0.000 1.025 122 S CA 1.082 59.124 58.200 -0.263 0.000 0.993 122 S CB -0.566 62.583 63.200 -0.085 0.000 0.808 122 S HN 0.351 nan 8.310 nan 0.000 0.478 123 K N 1.134 121.435 120.400 -0.166 0.000 2.097 123 K HA 0.111 4.432 4.320 0.002 0.000 0.205 123 K C 2.295 178.810 176.600 -0.142 0.000 1.050 123 K CA 1.099 57.321 56.287 -0.108 0.000 0.938 123 K CB -0.988 31.493 32.500 -0.032 0.000 0.718 123 K HN 0.413 nan 8.250 nan 0.000 0.442 124 V N 2.025 121.821 119.914 -0.196 0.000 2.295 124 V HA -0.224 3.897 4.120 0.002 0.000 0.246 124 V C 2.386 178.312 176.094 -0.281 0.000 1.049 124 V CA 1.620 63.812 62.300 -0.180 0.000 1.024 124 V CB -0.413 31.334 31.823 -0.126 0.000 0.648 124 V HN 0.299 nan 8.190 nan 0.000 0.447 125 K N 0.203 120.297 120.400 -0.509 0.000 2.032 125 K HA -0.211 4.110 4.320 0.002 0.000 0.209 125 K C 2.345 178.800 176.600 -0.242 0.000 1.048 125 K CA 1.674 57.698 56.287 -0.438 0.000 0.927 125 K CB -0.498 31.666 32.500 -0.559 0.000 0.712 125 K HN 0.480 nan 8.250 nan 0.000 0.441 126 A N 1.758 124.455 122.820 -0.205 0.000 1.883 126 A HA -0.182 4.139 4.320 0.002 0.000 0.217 126 A C 2.168 179.701 177.584 -0.086 0.000 1.186 126 A CA 1.359 53.324 52.037 -0.121 0.000 0.624 126 A CB -0.707 18.234 19.000 -0.097 0.000 0.822 126 A HN 0.339 nan 8.150 nan 0.000 0.444 127 L N -0.468 120.707 121.223 -0.081 0.000 1.994 127 L HA -0.241 4.100 4.340 0.002 0.000 0.208 127 L C 2.572 179.422 176.870 -0.032 0.000 1.071 127 L CA 2.279 57.095 54.840 -0.040 0.000 0.745 127 L CB -0.476 41.569 42.059 -0.024 0.000 0.892 127 L HN 0.495 nan 8.230 nan 0.000 0.431 128 c N -0.917 117.640 118.600 -0.072 0.000 2.429 128 c HA -0.157 4.414 4.570 0.002 0.000 0.277 128 c C 3.260 177.298 174.090 -0.086 0.000 1.262 128 c CA 1.187 57.459 56.329 -0.096 0.000 1.733 128 c CB -0.932 41.475 42.510 -0.172 0.000 2.010 128 c HN 0.734 nan 8.230 nan 0.000 0.483 129 S N 0.292 115.938 115.700 -0.090 0.000 2.370 129 S HA -0.245 4.226 4.470 0.002 0.000 0.226 129 S C 1.950 176.537 174.600 -0.023 0.000 1.033 129 S CA 1.990 60.151 58.200 -0.065 0.000 1.011 129 S CB -0.455 62.702 63.200 -0.071 0.000 0.852 129 S HN 0.742 nan 8.310 nan 0.000 0.457 130 E N 0.059 120.250 120.200 -0.015 0.000 2.160 130 E HA -0.093 4.259 4.350 0.002 0.000 0.195 130 E C 1.482 178.106 176.600 0.039 0.000 0.991 130 E CA 1.025 57.429 56.400 0.007 0.000 0.810 130 E CB -0.128 29.573 29.700 0.002 0.000 0.742 130 E HN 0.569 nan 8.360 nan 0.000 0.466 131 L N 0.171 121.440 121.223 0.078 0.000 2.612 131 L HA 0.186 4.528 4.340 0.002 0.000 0.230 131 L C 0.338 177.354 176.870 0.243 0.000 1.140 131 L CA 0.028 54.969 54.840 0.169 0.000 0.896 131 L CB -0.109 42.127 42.059 0.296 0.000 1.065 131 L HN 0.101 nan 8.230 nan 0.000 0.447 132 R N 0.073 120.646 120.500 0.123 0.000 3.423 132 R HA -0.157 4.184 4.340 0.002 0.000 0.271 132 R C 0.387 176.748 176.300 0.102 0.000 1.093 132 R CA 0.351 56.511 56.100 0.100 0.000 0.730 132 R CB -2.108 28.255 30.300 0.105 0.000 1.190 132 R HN 0.554 nan 8.270 nan 0.000 0.437 133 G N -1.290 107.460 108.800 -0.083 0.000 3.243 133 G HA2 0.781 4.743 3.960 0.002 0.000 0.248 133 G HA3 0.781 4.743 3.960 0.002 0.000 0.248 133 G C -0.775 173.911 174.900 -0.357 0.000 1.267 133 G CA -0.097 44.699 45.100 -0.507 0.000 0.906 133 G HN 0.057 nan 8.290 nan 0.000 0.592 134 T N -0.968 113.330 114.554 -0.426 0.000 2.821 134 T HA 0.427 4.778 4.350 0.002 0.000 0.306 134 T C -0.593 173.985 174.700 -0.205 0.000 1.313 134 T CA -0.444 61.517 62.100 -0.233 0.000 1.012 134 T CB 1.651 70.432 68.868 -0.145 0.000 1.298 134 T HN 0.483 nan 8.240 nan 0.000 0.502 135 V N 2.008 121.853 119.914 -0.115 0.000 2.617 135 V HA 0.358 4.479 4.120 0.002 0.000 0.304 135 V C 1.146 177.237 176.094 -0.005 0.000 1.040 135 V CA -0.403 61.870 62.300 -0.044 0.000 1.149 135 V CB 0.061 31.904 31.823 0.033 0.000 0.914 135 V HN 1.130 nan 8.190 nan 0.000 0.487 136 A N 6.716 129.543 122.820 0.012 0.000 2.584 136 A HA 0.337 4.659 4.320 0.002 0.000 0.239 136 A C -0.149 177.443 177.584 0.014 0.000 1.043 136 A CA 0.390 52.458 52.037 0.052 0.000 0.756 136 A CB -0.366 18.622 19.000 -0.021 0.000 0.963 136 A HN 0.752 nan 8.150 nan 0.000 0.511 137 I N 4.493 125.107 120.570 0.073 0.000 2.439 137 I HA 0.277 4.448 4.170 0.002 0.000 0.283 137 I C -2.531 173.649 176.117 0.105 0.000 1.023 137 I CA -2.067 59.278 61.300 0.075 0.000 1.100 137 I CB 2.541 40.603 38.000 0.104 0.000 1.238 137 I HN 0.368 nan 8.210 nan 0.000 0.445 138 P HA 0.263 nan 4.420 nan 0.000 0.280 138 P C 0.083 177.569 177.300 0.310 0.000 1.300 138 P CA -0.524 62.697 63.100 0.202 0.000 0.785 138 P CB 0.670 32.590 31.700 0.366 0.000 0.874 139 R N 2.312 122.888 120.500 0.127 0.000 2.280 139 R HA 0.164 4.505 4.340 0.002 0.000 0.195 139 R C 0.356 176.557 176.300 -0.166 0.000 0.935 139 R CA 0.487 56.634 56.100 0.078 0.000 1.033 139 R CB -0.462 29.836 30.300 -0.004 0.000 0.964 139 R HN 0.639 nan 8.270 nan 0.000 0.489 140 N N -3.033 115.360 118.700 -0.510 0.000 3.179 140 N HA 0.196 4.937 4.740 0.002 0.000 0.250 140 N C 0.020 174.941 175.510 -0.983 0.000 1.507 140 N CA -0.093 52.314 53.050 -1.072 0.000 0.883 140 N CB 0.154 38.380 38.487 -0.436 0.000 1.435 140 N HN -0.218 nan 8.380 nan 0.000 0.532 141 A N -0.541 121.842 122.820 -0.729 0.000 1.969 141 A HA -0.158 4.163 4.320 0.002 0.000 0.218 141 A C 1.735 179.255 177.584 -0.105 0.000 1.169 141 A CA 1.799 53.698 52.037 -0.230 0.000 0.635 141 A CB -0.963 17.996 19.000 -0.068 0.000 0.810 141 A HN 0.808 nan 8.150 nan 0.000 0.445 142 E N 0.181 120.318 120.200 -0.106 0.000 2.051 142 E HA -0.236 4.116 4.350 0.002 0.000 0.192 142 E C 1.814 178.420 176.600 0.009 0.000 0.991 142 E CA 1.468 57.850 56.400 -0.028 0.000 0.799 142 E CB -0.204 29.488 29.700 -0.014 0.000 0.748 142 E HN 0.745 nan 8.360 nan 0.000 0.449 143 E N 0.161 120.364 120.200 0.005 0.000 2.153 143 E HA -0.187 4.164 4.350 0.002 0.000 0.194 143 E C 1.970 178.536 176.600 -0.057 0.000 0.988 143 E CA 1.026 57.472 56.400 0.076 0.000 0.811 143 E CB -0.155 29.627 29.700 0.136 0.000 0.746 143 E HN 0.229 nan 8.360 nan 0.000 0.466 144 N N 1.265 119.955 118.700 -0.016 0.000 2.120 144 N HA -0.191 4.551 4.740 0.002 0.000 0.188 144 N C 1.703 177.210 175.510 -0.005 0.000 1.024 144 N CA 1.273 54.352 53.050 0.048 0.000 0.852 144 N CB 0.064 38.673 38.487 0.203 0.000 1.003 144 N HN -0.025 nan 8.380 nan 0.000 0.424 145 K N -0.173 120.228 120.400 0.003 0.000 2.057 145 K HA -0.063 4.258 4.320 0.002 0.000 0.207 145 K C 1.867 178.463 176.600 -0.007 0.000 1.049 145 K CA 1.217 57.507 56.287 0.005 0.000 0.931 145 K CB -0.231 32.277 32.500 0.014 0.000 0.714 145 K HN 0.227 nan 8.250 nan 0.000 0.440 146 A N 1.384 124.203 122.820 -0.001 0.000 1.877 146 A HA -0.147 4.174 4.320 0.002 0.000 0.216 146 A C 2.089 179.623 177.584 -0.083 0.000 1.186 146 A CA 1.563 53.626 52.037 0.044 0.000 0.620 146 A CB -0.589 18.547 19.000 0.227 0.000 0.822 146 A HN 0.354 nan 8.150 nan 0.000 0.443 147 I N -0.686 119.673 120.570 -0.351 0.000 2.226 147 I HA -0.294 3.878 4.170 0.002 0.000 0.245 147 I C 2.810 178.829 176.117 -0.163 0.000 1.100 147 I CA 1.719 62.752 61.300 -0.444 0.000 1.374 147 I CB -0.360 37.294 38.000 -0.576 0.000 1.057 147 I HN 0.538 nan 8.210 nan 0.000 0.413 148 Q N 0.885 120.629 119.800 -0.093 0.000 2.096 148 Q HA -0.235 4.106 4.340 0.002 0.000 0.204 148 Q C 2.011 178.011 176.000 -0.000 0.000 0.982 148 Q CA 1.515 57.300 55.803 -0.029 0.000 0.850 148 Q CB 0.125 28.862 28.738 -0.002 0.000 0.901 148 Q HN 0.455 nan 8.270 nan 0.000 0.422 149 E N -0.230 119.975 120.200 0.009 0.000 2.072 149 E HA -0.116 4.235 4.350 0.002 0.000 0.191 149 E C 2.188 178.824 176.600 0.061 0.000 0.985 149 E CA 0.966 57.388 56.400 0.036 0.000 0.801 149 E CB -0.189 29.535 29.700 0.041 0.000 0.750 149 E HN 0.242 nan 8.360 nan 0.000 0.452 150 V N 1.783 121.733 119.914 0.059 0.000 2.307 150 V HA -0.210 3.911 4.120 0.002 0.000 0.245 150 V C 2.459 178.606 176.094 0.088 0.000 1.045 150 V CA 1.808 64.160 62.300 0.086 0.000 1.024 150 V CB -0.843 31.043 31.823 0.104 0.000 0.651 150 V HN 0.244 nan 8.190 nan 0.000 0.449 151 A N -1.398 121.450 122.820 0.047 0.000 1.877 151 A HA -0.191 4.130 4.320 0.002 0.000 0.216 151 A C 1.787 179.450 177.584 0.132 0.000 1.186 151 A CA 1.966 54.041 52.037 0.063 0.000 0.620 151 A CB -0.223 18.784 19.000 0.011 0.000 0.822 151 A HN 0.449 nan 8.150 nan 0.000 0.443 152 K N -1.768 118.685 120.400 0.090 0.000 3.606 152 K HA -0.177 4.144 4.320 0.002 0.000 0.279 152 K C 0.536 177.168 176.600 0.054 0.000 1.137 152 K CA 1.962 58.294 56.287 0.076 0.000 1.058 152 K CB -2.607 29.951 32.500 0.096 0.000 1.343 152 K HN 0.897 nan 8.250 nan 0.000 0.462 153 T N -3.166 111.423 114.554 0.060 0.000 2.647 153 T HA 0.481 4.832 4.350 0.002 0.000 0.295 153 T C -0.177 174.539 174.700 0.027 0.000 1.126 153 T CA -0.181 61.945 62.100 0.044 0.000 1.040 153 T CB 1.780 70.681 68.868 0.056 0.000 1.472 153 T HN 0.154 nan 8.240 nan 0.000 0.500 154 S N 0.091 115.810 115.700 0.031 0.000 2.549 154 S HA 0.604 5.075 4.470 0.002 0.000 0.283 154 S C 0.022 174.605 174.600 -0.028 0.000 1.320 154 S CA -0.358 57.834 58.200 -0.014 0.000 1.058 154 S CB -0.154 63.062 63.200 0.027 0.000 0.882 154 S HN 1.498 nan 8.310 nan 0.000 0.498 155 A N 2.709 125.449 122.820 -0.133 0.000 2.515 155 A HA 0.703 5.024 4.320 0.002 0.000 0.298 155 A C -0.689 176.797 177.584 -0.164 0.000 1.059 155 A CA -0.943 51.034 52.037 -0.099 0.000 0.698 155 A CB 0.741 19.724 19.000 -0.029 0.000 1.289 155 A HN 0.759 nan 8.150 nan 0.000 0.404 156 F N 0.915 120.875 119.950 0.017 0.000 2.459 156 F HA 0.433 4.960 4.527 0.001 0.000 0.346 156 F C 0.533 176.308 175.800 -0.042 0.000 1.128 156 F CA 0.444 58.452 58.000 0.013 0.000 1.268 156 F CB 0.703 39.854 39.000 0.253 0.000 1.161 156 F HN 0.346 nan 8.300 nan 0.000 0.583 157 L N 1.233 122.523 121.223 0.112 0.000 2.319 157 L HA 0.464 4.805 4.340 0.002 0.000 0.267 157 L C 0.818 177.740 176.870 0.087 0.000 1.011 157 L CA -0.965 53.840 54.840 -0.058 0.000 0.818 157 L CB 1.621 43.432 42.059 -0.414 0.000 1.316 157 L HN 0.718 nan 8.230 nan 0.000 0.432 158 G N 2.502 111.358 108.800 0.094 0.000 3.353 158 G HA2 0.406 4.367 3.960 0.002 0.000 0.247 158 G HA3 0.406 4.367 3.960 0.002 0.000 0.247 158 G C -0.127 174.866 174.900 0.155 0.000 1.025 158 G CA 0.126 45.339 45.100 0.190 0.000 1.863 158 G HN 0.335 nan 8.290 nan 0.000 0.635 159 I N 0.813 121.402 120.570 0.031 0.000 2.569 159 I HA 0.497 4.668 4.170 0.002 0.000 0.290 159 I C -0.174 175.959 176.117 0.028 0.000 1.088 159 I CA -0.665 60.634 61.300 -0.001 0.000 1.047 159 I CB 2.709 40.617 38.000 -0.153 0.000 1.237 159 I HN 0.191 nan 8.210 nan 0.000 0.421 160 T N 0.109 114.724 114.554 0.101 0.000 2.821 160 T HA 0.382 4.733 4.350 0.002 0.000 0.306 160 T C -1.053 173.573 174.700 -0.123 0.000 1.313 160 T CA -0.721 61.403 62.100 0.041 0.000 1.012 160 T CB 2.132 70.898 68.868 -0.170 0.000 1.298 160 T HN 0.643 nan 8.240 nan 0.000 0.502 161 D N -0.525 119.603 120.400 -0.452 0.000 2.788 161 D HA 0.190 4.831 4.640 0.002 0.000 0.289 161 D C 0.618 176.716 176.300 -0.336 0.000 1.340 161 D CA -0.432 53.182 54.000 -0.644 0.000 0.831 161 D CB 0.187 40.185 40.800 -1.336 0.000 1.103 161 D HN 0.765 nan 8.370 nan 0.000 0.476 162 E N -0.001 120.078 120.200 -0.202 0.000 2.110 162 E HA -0.101 4.251 4.350 0.002 0.000 0.193 162 E C 1.916 178.457 176.600 -0.098 0.000 0.988 162 E CA 0.903 57.229 56.400 -0.123 0.000 0.804 162 E CB 0.299 29.956 29.700 -0.071 0.000 0.745 162 E HN 0.121 nan 8.360 nan 0.000 0.458 163 V N 0.579 120.438 119.914 -0.091 0.000 2.358 163 V HA -0.118 4.003 4.120 0.002 0.000 0.246 163 V C 0.901 176.950 176.094 -0.076 0.000 1.047 163 V CA 1.398 63.659 62.300 -0.065 0.000 1.035 163 V CB -0.050 31.746 31.823 -0.044 0.000 0.658 163 V HN 0.169 nan 8.190 nan 0.000 0.452 164 T N 0.053 114.541 114.554 -0.109 0.000 3.066 164 T HA 0.285 4.637 4.350 0.002 0.000 0.318 164 T C -0.720 173.885 174.700 -0.159 0.000 0.979 164 T CA -0.482 61.554 62.100 -0.105 0.000 1.025 164 T CB 1.752 70.572 68.868 -0.079 0.000 1.002 164 T HN 0.299 nan 8.240 nan 0.000 0.453 165 E N 1.784 121.896 120.200 -0.146 0.000 2.608 165 E HA 0.299 4.650 4.350 0.002 0.000 0.259 165 E C 1.452 177.943 176.600 -0.181 0.000 0.951 165 E CA 1.930 58.223 56.400 -0.178 0.000 0.945 165 E CB -0.254 29.375 29.700 -0.118 0.000 0.916 165 E HN 0.938 nan 8.360 nan 0.000 0.477 166 G N 3.949 112.596 108.800 -0.255 0.000 2.253 166 G HA2 -0.286 3.675 3.960 0.002 0.000 0.251 166 G HA3 -0.286 3.675 3.960 0.002 0.000 0.251 166 G C -0.083 174.726 174.900 -0.153 0.000 0.998 166 G CA 0.381 45.382 45.100 -0.166 0.000 0.621 166 G HN 0.533 nan 8.290 nan 0.000 0.524 167 Q N 0.451 120.113 119.800 -0.229 0.000 2.506 167 Q HA 0.525 4.866 4.340 0.002 0.000 0.242 167 Q C -0.614 175.279 176.000 -0.179 0.000 1.060 167 Q CA -0.524 55.208 55.803 -0.119 0.000 0.826 167 Q CB 0.548 29.233 28.738 -0.089 0.000 1.169 167 Q HN 0.341 nan 8.270 nan 0.000 0.521 168 F N 2.314 122.269 119.950 0.009 0.000 2.518 168 F HA 0.224 4.752 4.527 0.002 0.000 0.359 168 F C 0.769 176.517 175.800 -0.085 0.000 1.118 168 F CA 0.543 58.543 58.000 0.000 0.000 1.287 168 F CB 0.557 39.626 39.000 0.115 0.000 1.132 168 F HN 0.248 nan 8.300 nan 0.000 0.587 169 M N 2.889 122.501 119.600 0.019 0.000 2.531 169 M HA 0.300 4.781 4.480 0.002 0.000 0.286 169 M C -1.116 175.115 176.300 -0.114 0.000 1.232 169 M CA -0.925 54.322 55.300 -0.088 0.000 0.877 169 M CB 2.164 34.757 32.600 -0.013 0.000 1.726 169 M HN 0.406 nan 8.290 nan 0.000 0.463 170 Y N 0.070 120.435 120.300 0.108 0.000 2.397 170 Y HA 0.113 4.665 4.550 0.003 0.000 0.335 170 Y C 1.703 177.648 175.900 0.075 0.000 1.213 170 Y CA -0.423 57.729 58.100 0.086 0.000 1.391 170 Y CB 0.448 38.953 38.460 0.075 0.000 1.293 170 Y HN 0.538 nan 8.280 nan 0.000 0.557 171 V N -1.540 118.514 119.914 0.234 0.000 2.720 171 V HA -0.212 3.909 4.120 0.002 0.000 0.256 171 V C 1.282 177.452 176.094 0.127 0.000 1.082 171 V CA 2.044 64.445 62.300 0.169 0.000 1.101 171 V CB -1.351 30.581 31.823 0.182 0.000 0.693 171 V HN 0.961 nan 8.190 nan 0.000 0.479 172 T N -2.272 112.366 114.554 0.140 0.000 3.107 172 T HA 0.556 4.907 4.350 0.002 0.000 0.249 172 T C 0.933 175.694 174.700 0.102 0.000 1.096 172 T CA 0.428 62.580 62.100 0.086 0.000 1.012 172 T CB -0.203 68.690 68.868 0.042 0.000 0.977 172 T HN 1.787 nan 8.240 nan 0.000 0.527 173 G N -0.631 108.264 108.800 0.159 0.000 2.640 173 G HA2 0.470 4.431 3.960 0.002 0.000 0.686 173 G HA3 0.470 4.431 3.960 0.002 0.000 0.686 173 G C -0.063 174.980 174.900 0.239 0.000 1.229 173 G CA -0.552 44.639 45.100 0.151 0.000 0.796 173 G HN 1.771 nan 8.290 nan 0.000 0.654 174 G N 0.236 109.156 108.800 0.200 0.000 2.697 174 G HA2 0.315 4.276 3.960 0.002 0.000 0.686 174 G HA3 0.315 4.276 3.960 0.002 0.000 0.686 174 G C -0.179 174.848 174.900 0.211 0.000 1.179 174 G CA 0.061 45.307 45.100 0.243 0.000 0.765 174 G HN 1.074 nan 8.290 nan 0.000 0.649 175 R N -0.086 120.501 120.500 0.147 0.000 2.539 175 R HA 0.410 4.752 4.340 0.002 0.000 0.275 175 R C 0.888 177.199 176.300 0.019 0.000 1.077 175 R CA -0.736 55.401 56.100 0.062 0.000 1.097 175 R CB 0.827 31.174 30.300 0.078 0.000 1.018 175 R HN 0.667 nan 8.270 nan 0.000 0.483 176 L N 2.605 123.746 121.223 -0.137 0.000 2.525 176 L HA -0.047 4.294 4.340 0.002 0.000 0.278 176 L C 0.939 177.877 176.870 0.115 0.000 1.218 176 L CA 1.119 55.841 54.840 -0.197 0.000 0.878 176 L CB 0.884 42.922 42.059 -0.035 0.000 1.127 176 L HN 0.889 nan 8.230 nan 0.000 0.492 177 T N 2.079 116.799 114.554 0.277 0.000 3.422 177 T HA 0.147 4.498 4.350 0.002 0.000 0.192 177 T C 0.394 175.218 174.700 0.207 0.000 0.857 177 T CA 0.124 62.372 62.100 0.246 0.000 1.400 177 T CB -0.799 68.236 68.868 0.278 0.000 1.864 177 T HN 0.419 nan 8.240 nan 0.000 0.415 178 Y N 3.619 124.007 120.300 0.148 0.000 2.702 178 Y HA 0.402 4.954 4.550 0.003 0.000 0.336 178 Y C 0.081 175.955 175.900 -0.044 0.000 1.235 178 Y CA 0.110 58.235 58.100 0.042 0.000 1.492 178 Y CB 0.358 38.850 38.460 0.053 0.000 1.308 178 Y HN 0.752 nan 8.280 nan 0.000 0.589 179 S N 3.377 118.338 115.700 -1.232 0.000 2.607 179 S HA 0.425 4.896 4.470 0.002 0.000 0.273 179 S C -1.123 172.238 174.600 -2.064 0.000 1.148 179 S CA -1.035 56.186 58.200 -1.632 0.000 0.833 179 S CB 1.834 64.520 63.200 -0.856 0.000 1.130 179 S HN 0.717 nan 8.310 nan 0.000 0.470 180 N N -0.102 116.986 118.700 -2.687 0.000 2.622 180 N HA 0.302 5.043 4.740 0.002 0.000 0.293 180 N C -1.787 173.006 175.510 -1.195 0.000 1.788 180 N CA -0.502 51.535 53.050 -1.688 0.000 0.860 180 N CB 0.116 37.734 38.487 -1.448 0.000 1.388 180 N HN 0.715 nan 8.380 nan 0.000 0.496 181 W N 1.949 122.843 121.300 -0.676 0.000 2.223 181 W HA 0.185 4.846 4.660 0.003 0.000 0.334 181 W C 1.031 177.431 176.519 -0.200 0.000 1.334 181 W CA -0.417 56.758 57.345 -0.285 0.000 1.246 181 W CB 0.666 30.001 29.460 -0.209 0.000 1.184 181 W HN -0.138 nan 8.180 nan 0.000 0.563 182 K N 2.303 122.810 120.400 0.178 0.000 2.230 182 K HA 0.045 4.366 4.320 0.002 0.000 0.253 182 K C 0.350 176.987 176.600 0.062 0.000 1.008 182 K CA -0.685 55.647 56.287 0.076 0.000 0.910 182 K CB 0.364 32.908 32.500 0.074 0.000 0.994 182 K HN 0.333 nan 8.250 nan 0.000 0.495 183 K N 1.660 122.071 120.400 0.018 0.000 2.489 183 K HA -0.160 4.161 4.320 0.002 0.000 0.278 183 K C -0.558 176.037 176.600 -0.009 0.000 1.000 183 K CA 0.603 56.890 56.287 -0.001 0.000 1.012 183 K CB 0.229 32.724 32.500 -0.009 0.000 0.903 183 K HN 0.600 nan 8.250 nan 0.000 0.485 184 D N 1.301 121.683 120.400 -0.030 0.000 3.076 184 D HA -0.147 4.494 4.640 0.002 0.000 0.218 184 D C -0.755 175.501 176.300 -0.074 0.000 1.156 184 D CA 1.141 55.113 54.000 -0.047 0.000 0.921 184 D CB -0.345 40.438 40.800 -0.029 0.000 1.113 184 D HN 0.589 nan 8.370 nan 0.000 0.418 185 E N 0.041 120.182 120.200 -0.098 0.000 2.312 185 E HA 0.444 4.795 4.350 0.002 0.000 0.267 185 E C -2.232 174.034 176.600 -0.556 0.000 0.894 185 E CA -1.534 54.754 56.400 -0.187 0.000 0.773 185 E CB 2.333 32.045 29.700 0.021 0.000 1.241 185 E HN -0.007 nan 8.360 nan 0.000 0.432 186 P HA 0.177 nan 4.420 nan 0.000 0.276 186 P C -0.059 177.069 177.300 -0.287 0.000 1.244 186 P CA -0.186 62.495 63.100 -0.699 0.000 0.801 186 P CB 0.869 31.954 31.700 -1.025 0.000 1.006 187 N N -0.450 118.184 118.700 -0.110 0.000 2.082 187 N HA -0.009 4.732 4.740 0.002 0.000 0.228 187 N C -0.058 175.470 175.510 0.031 0.000 1.341 187 N CA -0.132 52.901 53.050 -0.029 0.000 0.873 187 N CB -0.893 37.602 38.487 0.012 0.000 1.137 187 N HN 0.275 nan 8.380 nan 0.000 0.505 188 D N 1.270 121.700 120.400 0.050 0.000 2.704 188 D HA -0.279 4.362 4.640 0.002 0.000 0.232 188 D C -0.497 175.845 176.300 0.070 0.000 1.183 188 D CA 0.703 54.737 54.000 0.057 0.000 0.647 188 D CB -1.588 39.216 40.800 0.007 0.000 1.013 188 D HN 0.511 nan 8.370 nan 0.000 0.415 189 H N -0.096 118.977 119.070 0.005 0.000 2.972 189 H HA 0.317 4.874 4.556 0.002 0.000 0.343 189 H C 1.649 176.982 175.328 0.009 0.000 1.054 189 H CA 1.818 57.869 56.048 0.005 0.000 1.412 189 H CB 0.299 30.068 29.762 0.011 0.000 1.385 189 H HN 0.548 nan 8.280 nan 0.000 0.600 190 G N 2.985 111.487 108.800 -0.497 0.000 2.583 190 G HA2 -0.408 3.554 3.960 0.002 0.000 0.292 190 G HA3 -0.408 3.554 3.960 0.002 0.000 0.292 190 G C 1.192 176.022 174.900 -0.117 0.000 1.203 190 G CA 1.219 46.143 45.100 -0.293 0.000 0.987 190 G HN 0.835 nan 8.290 nan 0.000 0.554 191 S N 0.651 116.319 115.700 -0.053 0.000 2.507 191 S HA 0.428 4.899 4.470 0.002 0.000 0.235 191 S C 1.451 176.043 174.600 -0.014 0.000 0.988 191 S CA 1.226 59.410 58.200 -0.027 0.000 0.944 191 S CB -0.161 63.035 63.200 -0.007 0.000 0.762 191 S HN 2.700 nan 8.310 nan 0.000 0.526 192 G N -0.088 108.712 108.800 -0.000 0.000 2.348 192 G HA2 0.294 4.255 3.960 0.002 0.000 0.606 192 G HA3 0.294 4.255 3.960 0.002 0.000 0.606 192 G C -1.848 173.081 174.900 0.048 0.000 1.466 192 G CA -1.092 44.016 45.100 0.013 0.000 0.950 192 G HN 0.195 nan 8.290 nan 0.000 0.657 193 E N 0.366 120.600 120.200 0.056 0.000 2.302 193 E HA 0.395 4.746 4.350 0.002 0.000 0.263 193 E C -0.968 175.681 176.600 0.082 0.000 0.897 193 E CA -0.737 55.717 56.400 0.091 0.000 0.809 193 E CB 1.953 31.730 29.700 0.128 0.000 1.270 193 E HN 0.340 nan 8.360 nan 0.000 0.410 194 D N 0.953 121.380 120.400 0.045 0.000 2.433 194 D HA 0.128 4.769 4.640 0.002 0.000 0.211 194 D C 0.022 176.330 176.300 0.013 0.000 1.114 194 D CA 0.175 54.167 54.000 -0.013 0.000 0.837 194 D CB 0.451 41.198 40.800 -0.089 0.000 0.984 194 D HN 0.238 nan 8.370 nan 0.000 0.505 195 c N 0.009 118.628 118.600 0.031 0.000 2.423 195 c HA 0.749 5.320 4.570 0.002 0.000 0.378 195 c C 0.088 174.253 174.090 0.124 0.000 1.244 195 c CA -0.608 55.681 56.329 -0.067 0.000 1.978 195 c CB 2.082 44.458 42.510 -0.224 0.000 2.252 195 c HN -0.090 nan 8.230 nan 0.000 0.526 196 V N 1.189 121.132 119.914 0.047 0.000 2.760 196 V HA 0.648 4.769 4.120 0.002 0.000 0.309 196 V C -0.190 175.821 176.094 -0.138 0.000 1.077 196 V CA -0.298 61.979 62.300 -0.039 0.000 0.910 196 V CB 2.095 33.770 31.823 -0.246 0.000 1.008 196 V HN 1.043 nan 8.190 nan 0.000 0.424 197 T N 1.872 116.275 114.554 -0.252 0.000 2.863 197 T HA 0.736 5.087 4.350 0.002 0.000 0.285 197 T C -0.547 173.959 174.700 -0.322 0.000 1.009 197 T CA -0.507 61.363 62.100 -0.382 0.000 0.989 197 T CB 1.945 70.429 68.868 -0.640 0.000 1.004 197 T HN 0.631 nan 8.240 nan 0.000 0.455 198 I N 4.374 124.762 120.570 -0.302 0.000 2.371 198 I HA 0.509 4.680 4.170 0.002 0.000 0.290 198 I C 0.345 176.410 176.117 -0.087 0.000 1.028 198 I CA -0.531 60.676 61.300 -0.155 0.000 1.345 198 I CB 0.425 38.342 38.000 -0.139 0.000 1.407 198 I HN 0.772 nan 8.210 nan 0.000 0.501 199 V N 4.091 123.997 119.914 -0.013 0.000 6.654 199 V HA 0.478 4.599 4.120 0.002 0.000 0.271 199 V C -0.056 176.044 176.094 0.010 0.000 1.660 199 V CA -0.555 61.734 62.300 -0.018 0.000 0.586 199 V CB 0.051 31.863 31.823 -0.019 0.000 1.532 199 V HN 0.597 nan 8.190 nan 0.000 0.371 200 D N 1.390 121.797 120.400 0.011 0.000 2.390 200 D HA 0.219 4.861 4.640 0.002 0.000 0.249 200 D C 0.003 176.311 176.300 0.015 0.000 1.144 200 D CA 1.058 55.065 54.000 0.012 0.000 0.880 200 D CB 0.670 41.474 40.800 0.008 0.000 1.182 200 D HN 0.744 nan 8.370 nan 0.000 0.451 201 N N 0.932 119.639 118.700 0.012 0.000 2.936 201 N HA -0.215 4.526 4.740 0.002 0.000 0.236 201 N C 1.018 176.537 175.510 0.016 0.000 0.930 201 N CA 1.131 54.186 53.050 0.009 0.000 0.966 201 N CB -1.140 37.347 38.487 0.001 0.000 1.090 201 N HN 0.763 nan 8.380 nan 0.000 0.592 202 G N -1.354 107.465 108.800 0.032 0.000 2.176 202 G HA2 -0.320 3.641 3.960 0.002 0.000 0.253 202 G HA3 -0.320 3.641 3.960 0.002 0.000 0.253 202 G C 0.126 175.089 174.900 0.106 0.000 0.979 202 G CA 0.446 45.585 45.100 0.064 0.000 0.641 202 G HN 0.396 nan 8.290 nan 0.000 0.530 203 L N -0.853 120.406 121.223 0.059 0.000 2.476 203 L HA 0.517 4.859 4.340 0.002 0.000 0.255 203 L C 0.756 177.769 176.870 0.237 0.000 1.218 203 L CA -0.558 54.301 54.840 0.031 0.000 0.819 203 L CB 0.230 42.291 42.059 0.004 0.000 1.119 203 L HN 0.126 nan 8.230 nan 0.000 0.485 204 W N 0.431 121.643 121.300 -0.147 0.000 2.627 204 W HA 0.435 5.095 4.660 0.001 0.000 0.339 204 W C -0.292 176.264 176.519 0.062 0.000 1.058 204 W CA -1.007 56.230 57.345 -0.180 0.000 1.223 204 W CB 0.790 29.899 29.460 -0.586 0.000 1.389 204 W HN 0.290 nan 8.180 nan 0.000 0.541 205 N N 1.791 120.659 118.700 0.281 0.000 2.310 205 N HA 0.183 4.924 4.740 0.002 0.000 0.292 205 N C -1.380 174.273 175.510 0.238 0.000 1.049 205 N CA -0.474 52.728 53.050 0.253 0.000 0.849 205 N CB 1.294 39.830 38.487 0.081 0.000 1.532 205 N HN 0.342 nan 8.380 nan 0.000 0.479 206 D N 2.510 123.073 120.400 0.271 0.000 2.345 206 D HA 0.373 5.014 4.640 0.002 0.000 0.247 206 D C -0.200 176.180 176.300 0.133 0.000 1.108 206 D CA -0.051 54.085 54.000 0.227 0.000 0.894 206 D CB 1.218 42.160 40.800 0.237 0.000 1.203 206 D HN 0.465 nan 8.370 nan 0.000 0.430 207 I N -0.143 120.506 120.570 0.132 0.000 3.279 207 I HA 0.256 4.427 4.170 0.002 0.000 0.315 207 I C -0.708 175.514 176.117 0.175 0.000 1.187 207 I CA -0.775 60.598 61.300 0.121 0.000 0.953 207 I CB 2.259 40.277 38.000 0.030 0.000 1.279 207 I HN 0.429 nan 8.210 nan 0.000 0.465 208 S N 1.957 117.769 115.700 0.187 0.000 2.533 208 S HA 0.064 4.535 4.470 0.002 0.000 0.282 208 S C 1.127 175.890 174.600 0.271 0.000 1.304 208 S CA -0.230 58.080 58.200 0.182 0.000 1.063 208 S CB 0.223 63.519 63.200 0.160 0.000 0.881 208 S HN 0.731 nan 8.310 nan 0.000 0.493 209 c N 4.232 122.927 118.600 0.158 0.000 2.419 209 c HA -0.004 4.568 4.570 0.002 0.000 0.283 209 c C 2.464 176.665 174.090 0.185 0.000 1.373 209 c CA 0.215 56.599 56.329 0.090 0.000 1.781 209 c CB -1.400 41.092 42.510 -0.031 0.000 1.886 209 c HN 0.859 nan 8.230 nan 0.000 0.520 210 Q N 0.913 120.824 119.800 0.185 0.000 2.378 210 Q HA 0.276 4.618 4.340 0.002 0.000 0.205 210 Q C 1.124 177.253 176.000 0.215 0.000 0.954 210 Q CA 0.526 56.428 55.803 0.164 0.000 0.901 210 Q CB -0.326 28.477 28.738 0.108 0.000 0.981 210 Q HN 0.689 nan 8.270 nan 0.000 0.483 211 A N 0.068 123.072 122.820 0.307 0.000 2.366 211 A HA 0.408 4.730 4.320 0.002 0.000 0.249 211 A C -0.083 177.676 177.584 0.292 0.000 1.084 211 A CA -0.289 51.895 52.037 0.245 0.000 0.794 211 A CB 0.506 19.670 19.000 0.275 0.000 1.034 211 A HN 0.136 nan 8.150 nan 0.000 0.491 212 S N 1.612 117.303 115.700 -0.015 0.000 2.422 212 S HA 0.531 5.002 4.470 0.002 0.000 0.308 212 S C -0.460 173.885 174.600 -0.425 0.000 1.097 212 S CA -0.435 57.750 58.200 -0.025 0.000 1.099 212 S CB 0.102 63.287 63.200 -0.025 0.000 0.976 212 S HN 0.692 nan 8.310 nan 0.000 0.471 213 H N 0.567 119.633 119.070 -0.008 0.000 2.907 213 H HA 0.343 4.901 4.556 0.002 0.000 0.361 213 H C -0.141 175.179 175.328 -0.014 0.000 1.194 213 H CA -0.683 55.240 56.048 -0.208 0.000 1.152 213 H CB 1.287 30.597 29.762 -0.754 0.000 1.867 213 H HN 0.382 nan 8.280 nan 0.000 0.561 214 T N 1.405 116.017 114.554 0.097 0.000 2.908 214 T HA 0.187 4.538 4.350 0.002 0.000 0.301 214 T C 0.474 175.254 174.700 0.134 0.000 1.019 214 T CA -0.133 62.028 62.100 0.102 0.000 1.152 214 T CB 0.041 68.959 68.868 0.083 0.000 0.966 214 T HN 0.550 nan 8.240 nan 0.000 0.540 215 A N 3.900 126.790 122.820 0.116 0.000 2.302 215 A HA 0.549 4.870 4.320 0.002 0.000 0.295 215 A C -0.182 177.435 177.584 0.054 0.000 1.235 215 A CA -0.548 51.552 52.037 0.105 0.000 0.876 215 A CB 0.154 19.200 19.000 0.076 0.000 1.133 215 A HN 0.688 nan 8.150 nan 0.000 0.533 216 V N 2.981 122.928 119.914 0.056 0.000 2.483 216 V HA 0.314 4.435 4.120 0.002 0.000 0.297 216 V C -0.211 175.901 176.094 0.029 0.000 1.027 216 V CA -0.637 61.687 62.300 0.039 0.000 0.855 216 V CB 1.217 33.049 31.823 0.016 0.000 0.995 216 V HN 1.010 nan 8.190 nan 0.000 0.424 217 c N 3.910 122.525 118.600 0.024 0.000 2.397 217 c HA 0.779 5.351 4.570 0.002 0.000 0.343 217 c C 0.195 174.178 174.090 -0.179 0.000 1.188 217 c CA -0.723 55.524 56.329 -0.136 0.000 1.992 217 c CB 1.142 43.512 42.510 -0.234 0.000 2.358 217 c HN 1.021 nan 8.230 nan 0.000 0.518 218 E N 0.662 120.612 120.200 -0.417 0.000 2.227 218 E HA 0.763 5.114 4.350 0.002 0.000 0.268 218 E C -1.800 174.207 176.600 -0.988 0.000 0.907 218 E CA -0.391 55.749 56.400 -0.432 0.000 0.786 218 E CB 1.280 30.959 29.700 -0.036 0.000 1.191 218 E HN 0.499 nan 8.360 nan 0.000 0.411 219 F N 0.831 120.406 119.950 -0.625 0.000 2.563 219 F HA 0.424 4.951 4.527 0.001 0.000 0.316 219 F C -2.236 173.337 175.800 -0.379 0.000 1.076 219 F CA -2.573 55.094 58.000 -0.555 0.000 0.921 219 F CB 1.911 40.345 39.000 -0.942 0.000 1.209 219 F HN 0.340 nan 8.300 nan 0.000 0.462 220 P HA 0.076 nan 4.420 nan 0.000 0.266 220 P C -0.569 176.766 177.300 0.058 0.000 1.193 220 P CA 0.082 63.183 63.100 0.002 0.000 0.770 220 P CB 0.436 32.155 31.700 0.032 0.000 0.836 221 A N 0.000 122.836 122.820 0.027 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 0.048 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