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 2j3o_1_A DATA FIRST_RESID 72 DATA SEQUENCE PcLTGPRTcK DLLDRGHFLS GWHTIYLPDc RPLTVLcDMD TDGGGWTVFQ DATA SEQUENCE RRVDGSVDFY RDWATYKQGF GSRLGEFWLG NDNIHALTAQ GTSELRTDLV DATA SEQUENCE DFEDNYQFAK YRSFKVADEA EKYNLVLGAF VEGSAGDSLT FHNNQSFSTK DATA SEQUENCE DQDNDLNTGN cAVMFQGAWW YKNcHTSNLN GRYLRGTHGS FANGINWKSG DATA SEQUENCE KGYNYSYKVS EMKVRPA 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 72 P HA 0.000 nan 4.420 nan 0.000 0.216 72 P C 0.000 177.058 177.300 -0.403 0.000 1.155 72 P CA 0.000 63.000 63.100 -0.167 0.000 0.800 72 P CB 0.000 31.631 31.700 -0.115 0.000 0.726 73 c N 0.628 118.920 118.600 -0.513 0.000 2.429 73 c HA 0.021 4.591 4.570 0.000 0.000 0.277 73 c C 2.352 176.184 174.090 -0.429 0.000 1.262 73 c CA 1.088 56.957 56.329 -0.767 0.000 1.733 73 c CB -1.463 40.785 42.510 -0.437 0.000 2.010 73 c HN 0.320 nan 8.230 nan 0.000 0.483 74 L N -0.287 120.793 121.223 -0.238 0.000 2.552 74 L HA 0.050 4.390 4.340 0.000 0.000 0.227 74 L C 2.449 179.255 176.870 -0.107 0.000 1.146 74 L CA 1.377 56.135 54.840 -0.137 0.000 0.858 74 L CB -0.628 41.376 42.059 -0.093 0.000 0.969 74 L HN 0.343 nan 8.230 nan 0.000 0.451 75 T N -1.082 113.397 114.554 -0.125 0.000 2.971 75 T HA 0.259 4.609 4.350 0.000 0.000 0.252 75 T C 0.908 175.584 174.700 -0.039 0.000 1.022 75 T CA 0.256 62.315 62.100 -0.070 0.000 0.980 75 T CB 0.135 68.972 68.868 -0.052 0.000 1.044 75 T HN 0.335 nan 8.240 nan 0.000 0.501 76 G N 2.581 111.346 108.800 -0.058 0.000 2.477 76 G HA2 0.595 4.555 3.960 0.000 0.000 0.304 76 G HA3 0.595 4.555 3.960 0.000 0.000 0.304 76 G C -2.695 172.283 174.900 0.130 0.000 1.175 76 G CA -1.215 43.941 45.100 0.093 0.000 0.907 76 G HN 0.176 nan 8.290 nan 0.000 0.509 77 P HA 0.185 nan 4.420 nan 0.000 0.275 77 P C -0.010 177.344 177.300 0.091 0.000 1.228 77 P CA -0.300 62.835 63.100 0.059 0.000 0.786 77 P CB 1.337 33.029 31.700 -0.014 0.000 0.927 78 R N 0.281 120.805 120.500 0.040 0.000 2.437 78 R HA 0.235 4.575 4.340 0.000 0.000 0.257 78 R C 0.430 176.728 176.300 -0.004 0.000 0.927 78 R CA -0.176 55.951 56.100 0.045 0.000 1.078 78 R CB -0.071 30.257 30.300 0.048 0.000 1.161 78 R HN 0.549 nan 8.270 nan 0.000 0.529 79 T N -4.436 110.096 114.554 -0.038 0.000 2.816 79 T HA 0.229 4.579 4.350 0.000 0.000 0.299 79 T C 0.799 175.437 174.700 -0.103 0.000 1.230 79 T CA -0.807 61.255 62.100 -0.063 0.000 1.007 79 T CB 1.462 70.289 68.868 -0.069 0.000 1.289 79 T HN 0.036 nan 8.240 nan 0.000 0.508 80 c N 0.649 119.179 118.600 -0.117 0.000 2.419 80 c HA 0.045 4.615 4.570 0.000 0.000 0.281 80 c C 2.660 176.642 174.090 -0.180 0.000 1.336 80 c CA 1.102 57.332 56.329 -0.165 0.000 1.770 80 c CB -1.275 41.156 42.510 -0.132 0.000 1.929 80 c HN 1.053 nan 8.230 nan 0.000 0.509 81 K N 1.850 122.150 120.400 -0.166 0.000 2.009 81 K HA -0.139 4.182 4.320 0.000 0.000 0.210 81 K C 1.453 177.969 176.600 -0.141 0.000 1.049 81 K CA 1.944 58.129 56.287 -0.171 0.000 0.929 81 K CB -0.620 31.774 32.500 -0.177 0.000 0.714 81 K HN 0.367 nan 8.250 nan 0.000 0.440 82 D N 0.288 120.617 120.400 -0.117 0.000 2.158 82 D HA -0.190 4.450 4.640 0.000 0.000 0.197 82 D C 1.928 178.162 176.300 -0.109 0.000 0.995 82 D CA 1.295 55.239 54.000 -0.094 0.000 0.846 82 D CB -0.184 40.577 40.800 -0.065 0.000 0.941 82 D HN 0.232 nan 8.370 nan 0.000 0.456 83 L N -0.106 121.020 121.223 -0.161 0.000 2.093 83 L HA -0.117 4.223 4.340 0.000 0.000 0.208 83 L C 2.338 179.106 176.870 -0.169 0.000 1.085 83 L CA 0.347 55.065 54.840 -0.204 0.000 0.755 83 L CB -0.216 41.569 42.059 -0.457 0.000 0.904 83 L HN 0.050 nan 8.230 nan 0.000 0.435 84 L N -0.464 120.638 121.223 -0.203 0.000 2.156 84 L HA -0.161 4.180 4.340 0.000 0.000 0.208 84 L C 1.914 178.645 176.870 -0.233 0.000 1.095 84 L CA 1.717 56.417 54.840 -0.233 0.000 0.770 84 L CB -0.518 41.446 42.059 -0.159 0.000 0.914 84 L HN 0.204 nan 8.230 nan 0.000 0.439 85 D N -0.285 120.027 120.400 -0.147 0.000 2.264 85 D HA -0.107 4.533 4.640 0.000 0.000 0.208 85 D C 1.804 178.038 176.300 -0.110 0.000 0.966 85 D CA 0.849 54.787 54.000 -0.103 0.000 0.864 85 D CB -0.024 40.734 40.800 -0.071 0.000 0.933 85 D HN 0.463 nan 8.370 nan 0.000 0.499 86 R N -0.316 120.112 120.500 -0.119 0.000 2.317 86 R HA 0.256 4.596 4.340 0.000 0.000 0.208 86 R C 0.996 177.169 176.300 -0.212 0.000 0.914 86 R CA 0.453 56.497 56.100 -0.094 0.000 1.060 86 R CB 0.655 30.952 30.300 -0.006 0.000 1.015 86 R HN 0.069 nan 8.270 nan 0.000 0.498 87 G N 1.348 109.891 108.800 -0.428 0.000 2.141 87 G HA2 -0.221 3.739 3.960 0.000 0.000 0.195 87 G HA3 -0.221 3.739 3.960 0.000 0.000 0.195 87 G C -0.745 173.574 174.900 -0.968 0.000 1.012 87 G CA -0.524 44.081 45.100 -0.825 0.000 0.696 87 G HN 0.440 nan 8.290 nan 0.000 0.508 88 H N -0.298 118.376 119.070 -0.659 0.000 2.872 88 H HA 0.523 5.080 4.556 0.000 0.000 0.273 88 H C 0.702 175.777 175.328 -0.422 0.000 1.205 88 H CA -0.433 55.373 56.048 -0.403 0.000 1.342 88 H CB 0.217 29.794 29.762 -0.310 0.000 1.469 88 H HN 0.187 nan 8.280 nan 0.000 0.487 89 F N 1.336 121.317 119.950 0.053 0.000 2.754 89 F HA 0.124 4.651 4.527 0.000 0.000 0.297 89 F C 0.103 175.932 175.800 0.049 0.000 1.122 89 F CA -0.136 57.882 58.000 0.030 0.000 1.400 89 F CB 0.308 39.309 39.000 0.002 0.000 1.117 89 F HN 0.331 nan 8.300 nan 0.000 0.587 90 L N -0.119 121.234 121.223 0.217 0.000 2.307 90 L HA 0.338 4.678 4.340 0.000 0.000 0.282 90 L C 0.520 177.490 176.870 0.168 0.000 1.051 90 L CA -0.516 54.429 54.840 0.174 0.000 0.804 90 L CB 1.260 43.416 42.059 0.161 0.000 1.197 90 L HN -0.215 nan 8.230 nan 0.000 0.431 91 S N 1.562 117.332 115.700 0.117 0.000 2.549 91 S HA 0.680 5.150 4.470 0.000 0.000 0.283 91 S C 0.374 175.025 174.600 0.085 0.000 1.320 91 S CA 0.263 58.515 58.200 0.086 0.000 1.058 91 S CB 0.509 63.731 63.200 0.037 0.000 0.882 91 S HN 0.947 nan 8.310 nan 0.000 0.498 92 G N 1.675 110.516 108.800 0.068 0.000 2.321 92 G HA2 0.361 4.322 3.960 0.000 0.000 0.296 92 G HA3 0.361 4.322 3.960 0.000 0.000 0.296 92 G C -2.144 172.622 174.900 -0.223 0.000 1.287 92 G CA -1.114 43.942 45.100 -0.073 0.000 0.846 92 G HN 0.568 nan 8.290 nan 0.000 0.508 93 W N 0.672 121.844 121.300 -0.213 0.000 2.266 93 W HA 0.672 5.333 4.660 0.000 0.000 0.317 93 W C 0.200 176.447 176.519 -0.453 0.000 1.310 93 W CA 0.419 57.630 57.345 -0.224 0.000 1.207 93 W CB 0.767 30.107 29.460 -0.200 0.000 1.199 93 W HN 0.532 nan 8.180 nan 0.000 0.544 94 H N -0.485 118.603 119.070 0.030 0.000 2.930 94 H HA 0.388 4.944 4.556 0.000 0.000 0.371 94 H C -0.124 175.157 175.328 -0.078 0.000 1.169 94 H CA -1.070 54.936 56.048 -0.070 0.000 1.157 94 H CB 1.680 31.326 29.762 -0.195 0.000 1.789 94 H HN 0.246 nan 8.280 nan 0.000 0.547 95 T N 1.367 115.921 114.554 -0.000 0.000 2.882 95 T HA 0.626 4.976 4.350 0.000 0.000 0.287 95 T C 0.106 174.690 174.700 -0.194 0.000 0.992 95 T CA -0.638 61.392 62.100 -0.116 0.000 1.076 95 T CB -0.009 68.747 68.868 -0.186 0.000 0.961 95 T HN 0.562 nan 8.240 nan 0.000 0.490 96 I N 0.431 120.856 120.570 -0.242 0.000 3.067 96 I HA 0.694 4.864 4.170 0.000 0.000 0.312 96 I C -1.578 174.319 176.117 -0.366 0.000 1.073 96 I CA -1.896 59.275 61.300 -0.215 0.000 1.016 96 I CB 1.828 39.775 38.000 -0.088 0.000 1.227 96 I HN 0.524 nan 8.210 nan 0.000 0.456 97 Y N 2.579 122.870 120.300 -0.016 0.000 2.328 97 Y HA 0.584 5.134 4.550 0.000 0.000 0.333 97 Y C 0.048 175.941 175.900 -0.012 0.000 0.958 97 Y CA -0.637 57.456 58.100 -0.010 0.000 1.167 97 Y CB 1.472 39.925 38.460 -0.011 0.000 1.151 97 Y HN 0.359 nan 8.280 nan 0.000 0.470 98 L N 4.966 126.259 121.223 0.117 0.000 2.468 98 L HA 0.119 4.459 4.340 0.000 0.000 0.253 98 L C -1.144 175.769 176.870 0.070 0.000 1.237 98 L CA -1.531 53.350 54.840 0.068 0.000 0.823 98 L CB 0.026 42.113 42.059 0.046 0.000 1.124 98 L HN 0.403 nan 8.230 nan 0.000 0.504 99 P HA -0.233 nan 4.420 nan 0.000 0.218 99 P C 0.492 177.814 177.300 0.037 0.000 1.165 99 P CA 1.641 64.758 63.100 0.029 0.000 0.922 99 P CB -0.191 31.519 31.700 0.017 0.000 0.794 100 D N -2.324 118.104 120.400 0.046 0.000 2.346 100 D HA -0.012 4.628 4.640 0.000 0.000 0.248 100 D C 0.256 176.590 176.300 0.056 0.000 1.173 100 D CA -0.377 53.651 54.000 0.046 0.000 0.878 100 D CB -1.437 39.392 40.800 0.048 0.000 0.919 100 D HN 0.157 nan 8.370 nan 0.000 0.513 101 c N -0.745 117.900 118.600 0.075 0.000 4.663 101 c HA -0.223 4.347 4.570 0.000 0.000 0.272 101 c C 0.888 175.089 174.090 0.186 0.000 1.566 101 c CA 0.171 56.566 56.329 0.109 0.000 1.735 101 c CB -2.554 39.976 42.510 0.033 0.000 1.857 101 c HN 0.656 nan 8.230 nan 0.000 0.674 102 R N 2.000 122.579 120.500 0.132 0.000 2.442 102 R HA 0.311 4.651 4.340 0.000 0.000 0.291 102 R C -2.017 174.343 176.300 0.099 0.000 1.069 102 R CA -0.495 55.670 56.100 0.109 0.000 1.022 102 R CB 0.700 31.037 30.300 0.062 0.000 0.976 102 R HN 0.349 nan 8.270 nan 0.000 0.443 103 P HA 0.195 nan 4.420 nan 0.000 0.282 103 P C -1.187 176.025 177.300 -0.147 0.000 1.249 103 P CA -0.342 62.633 63.100 -0.209 0.000 0.806 103 P CB 1.256 32.801 31.700 -0.257 0.000 0.984 104 L N 1.421 122.532 121.223 -0.185 0.000 2.493 104 L HA 0.325 4.665 4.340 0.000 0.000 0.265 104 L C -0.823 175.996 176.870 -0.086 0.000 0.954 104 L CA -0.376 54.406 54.840 -0.098 0.000 0.844 104 L CB 2.660 44.684 42.059 -0.059 0.000 1.302 104 L HN 0.299 nan 8.230 nan 0.000 0.405 105 T N 3.774 118.308 114.554 -0.033 0.000 2.743 105 T HA 0.495 4.845 4.350 0.000 0.000 0.292 105 T C -0.218 174.606 174.700 0.206 0.000 0.972 105 T CA -0.314 61.813 62.100 0.046 0.000 0.967 105 T CB 1.095 69.972 68.868 0.015 0.000 0.926 105 T HN 0.408 nan 8.240 nan 0.000 0.459 106 V N 2.315 122.322 119.914 0.154 0.000 2.864 106 V HA 0.763 4.883 4.120 0.000 0.000 0.314 106 V C -0.508 175.382 176.094 -0.341 0.000 1.073 106 V CA -1.469 60.828 62.300 -0.005 0.000 0.956 106 V CB 1.725 33.518 31.823 -0.050 0.000 1.023 106 V HN 0.625 nan 8.190 nan 0.000 0.435 107 L N 3.848 124.488 121.223 -0.971 0.000 2.315 107 L HA 0.566 4.907 4.340 0.000 0.000 0.283 107 L C -0.093 176.521 176.870 -0.427 0.000 1.089 107 L CA 0.274 54.419 54.840 -1.159 0.000 0.833 107 L CB -0.095 41.120 42.059 -1.406 0.000 1.170 107 L HN 0.931 nan 8.230 nan 0.000 0.442 108 c N 4.095 122.553 118.600 -0.236 0.000 2.307 108 c HA 0.332 4.902 4.570 0.000 0.000 0.340 108 c C 0.150 174.209 174.090 -0.052 0.000 1.275 108 c CA -0.873 55.397 56.329 -0.097 0.000 1.811 108 c CB 0.371 42.822 42.510 -0.098 0.000 2.372 108 c HN 0.722 nan 8.230 nan 0.000 0.531 109 D N 3.629 124.039 120.400 0.016 0.000 2.380 109 D HA 0.208 4.848 4.640 0.000 0.000 0.230 109 D C 0.491 176.859 176.300 0.114 0.000 1.154 109 D CA -0.208 53.826 54.000 0.057 0.000 0.859 109 D CB 0.738 41.575 40.800 0.061 0.000 1.045 109 D HN 0.376 nan 8.370 nan 0.000 0.495 110 M N 2.404 122.050 119.600 0.077 0.000 2.428 110 M HA 0.049 4.529 4.480 0.000 0.000 0.239 110 M C 0.884 177.247 176.300 0.104 0.000 1.121 110 M CA 0.018 55.366 55.300 0.080 0.000 1.019 110 M CB 0.005 32.648 32.600 0.071 0.000 1.485 110 M HN 0.401 nan 8.290 nan 0.000 0.484 111 D N 0.425 120.881 120.400 0.094 0.000 2.805 111 D HA 0.035 4.675 4.640 0.000 0.000 0.271 111 D C -0.117 176.209 176.300 0.044 0.000 1.166 111 D CA 0.806 54.840 54.000 0.056 0.000 1.004 111 D CB 0.339 41.152 40.800 0.023 0.000 1.136 111 D HN 0.066 nan 8.370 nan 0.000 0.444 112 T N 2.182 116.747 114.554 0.019 0.000 2.905 112 T HA -0.034 4.316 4.350 0.000 0.000 0.299 112 T C -0.078 174.684 174.700 0.104 0.000 1.024 112 T CA 0.550 62.626 62.100 -0.040 0.000 1.151 112 T CB 0.118 68.880 68.868 -0.176 0.000 0.987 112 T HN 0.243 nan 8.240 nan 0.000 0.535 113 D N 2.146 122.556 120.400 0.017 0.000 2.890 113 D HA -0.201 4.439 4.640 0.000 0.000 0.226 113 D C 1.226 177.646 176.300 0.200 0.000 1.207 113 D CA 1.872 55.932 54.000 0.099 0.000 0.764 113 D CB -1.299 39.589 40.800 0.146 0.000 0.948 113 D HN 1.118 nan 8.370 nan 0.000 0.404 114 G N -0.164 108.690 108.800 0.091 0.000 2.212 114 G HA2 -0.011 3.950 3.960 0.000 0.000 0.266 114 G HA3 -0.011 3.950 3.960 0.000 0.000 0.266 114 G C 1.371 176.303 174.900 0.053 0.000 0.978 114 G CA 0.850 45.981 45.100 0.053 0.000 0.632 114 G HN 1.933 nan 8.290 nan 0.000 0.537 115 G N -1.190 107.696 108.800 0.144 0.000 2.915 115 G HA2 0.432 4.392 3.960 0.000 0.000 0.337 115 G HA3 0.432 4.392 3.960 0.000 0.000 0.337 115 G C 1.578 176.415 174.900 -0.104 0.000 1.477 115 G CA 1.175 46.352 45.100 0.128 0.000 0.916 115 G HN 2.613 nan 8.290 nan 0.000 0.550 116 G N -2.294 106.450 108.800 -0.093 0.000 2.145 116 G HA2 -0.030 3.930 3.960 0.000 0.000 0.176 116 G HA3 -0.030 3.930 3.960 0.000 0.000 0.176 116 G C 0.073 174.793 174.900 -0.300 0.000 1.013 116 G CA 0.628 45.594 45.100 -0.223 0.000 0.689 116 G HN 1.463 nan 8.290 nan 0.000 0.506 117 W N 0.723 121.978 121.300 -0.075 0.000 2.390 117 W HA 0.612 5.272 4.660 0.000 0.000 0.312 117 W C 0.552 177.019 176.519 -0.087 0.000 1.123 117 W CA -0.549 56.752 57.345 -0.072 0.000 1.202 117 W CB 1.348 30.760 29.460 -0.079 0.000 1.251 117 W HN 0.060 nan 8.180 nan 0.000 0.511 118 T N 3.197 117.843 114.554 0.153 0.000 2.728 118 T HA 0.290 4.641 4.350 0.000 0.000 0.296 118 T C -0.103 174.654 174.700 0.095 0.000 0.940 118 T CA -0.537 61.607 62.100 0.073 0.000 1.013 118 T CB 0.314 69.216 68.868 0.058 0.000 0.912 118 T HN 0.087 nan 8.240 nan 0.000 0.484 119 V N 5.723 125.645 119.914 0.013 0.000 2.461 119 V HA 0.250 4.371 4.120 0.000 0.000 0.275 119 V C 0.589 176.739 176.094 0.094 0.000 1.047 119 V CA -0.259 62.020 62.300 -0.036 0.000 0.955 119 V CB 0.197 31.997 31.823 -0.040 0.000 0.988 119 V HN 0.966 nan 8.190 nan 0.000 0.471 120 F N 1.589 121.510 119.950 -0.049 0.000 2.706 120 F HA 0.509 5.036 4.527 0.000 0.000 0.313 120 F C 0.333 175.919 175.800 -0.357 0.000 1.096 120 F CA -0.200 57.735 58.000 -0.109 0.000 1.219 120 F CB 0.278 39.109 39.000 -0.282 0.000 1.051 120 F HN 0.436 nan 8.300 nan 0.000 0.568 121 Q N 1.838 121.239 119.800 -0.666 0.000 2.377 121 Q HA 0.512 4.852 4.340 0.000 0.000 0.279 121 Q C -1.706 173.912 176.000 -0.637 0.000 1.049 121 Q CA -0.598 54.906 55.803 -0.498 0.000 0.825 121 Q CB 3.056 31.792 28.738 -0.002 0.000 1.401 121 Q HN 0.549 nan 8.270 nan 0.000 0.404 122 R N 2.410 122.559 120.500 -0.586 0.000 2.523 122 R HA 0.437 4.777 4.340 0.000 0.000 0.278 122 R C -1.445 174.738 176.300 -0.196 0.000 1.150 122 R CA -0.463 55.392 56.100 -0.408 0.000 0.987 122 R CB 1.107 31.124 30.300 -0.473 0.000 1.232 122 R HN 0.526 nan 8.270 nan 0.000 0.424 123 R N 3.203 123.621 120.500 -0.137 0.000 2.670 123 R HA 0.546 4.886 4.340 0.000 0.000 0.289 123 R C -0.430 175.897 176.300 0.045 0.000 0.965 123 R CA -0.735 55.327 56.100 -0.063 0.000 0.899 123 R CB 2.142 32.389 30.300 -0.089 0.000 1.173 123 R HN 0.478 nan 8.270 nan 0.000 0.456 124 V N 0.467 120.442 119.914 0.101 0.000 3.041 124 V HA -0.063 4.058 4.120 0.000 0.000 0.243 124 V C -0.198 175.893 176.094 -0.005 0.000 1.684 124 V CA 0.918 63.260 62.300 0.069 0.000 1.063 124 V CB 0.728 32.564 31.823 0.021 0.000 0.978 124 V HN 0.846 nan 8.190 nan 0.000 0.413 125 D N -0.731 119.460 120.400 -0.349 0.000 2.480 125 D HA 0.227 4.867 4.640 0.000 0.000 0.276 125 D C 1.272 176.929 176.300 -1.073 0.000 1.294 125 D CA 0.695 54.361 54.000 -0.556 0.000 0.829 125 D CB 0.217 40.905 40.800 -0.186 0.000 1.242 125 D HN 0.606 nan 8.370 nan 0.000 0.513 126 G N 1.062 108.987 108.800 -1.457 0.000 2.273 126 G HA2 -0.307 3.653 3.960 0.000 0.000 0.280 126 G HA3 -0.307 3.653 3.960 0.000 0.000 0.280 126 G C 0.892 175.649 174.900 -0.239 0.000 1.047 126 G CA 0.960 45.558 45.100 -0.837 0.000 0.869 126 G HN 0.882 nan 8.290 nan 0.000 0.502 127 S N -2.529 113.092 115.700 -0.132 0.000 2.524 127 S HA 0.522 4.993 4.470 0.000 0.000 0.215 127 S C 0.634 175.289 174.600 0.091 0.000 0.986 127 S CA 0.526 58.720 58.200 -0.011 0.000 0.911 127 S CB 1.020 64.212 63.200 -0.012 0.000 0.805 127 S HN 0.740 nan 8.310 nan 0.000 0.501 128 V N 2.608 122.635 119.914 0.188 0.000 2.459 128 V HA 0.390 4.510 4.120 0.000 0.000 0.295 128 V C -0.709 175.628 176.094 0.404 0.000 1.029 128 V CA -0.849 61.629 62.300 0.297 0.000 0.874 128 V CB 1.503 33.578 31.823 0.420 0.000 0.985 128 V HN 0.275 nan 8.190 nan 0.000 0.438 129 D N 3.002 123.559 120.400 0.261 0.000 2.346 129 D HA 0.141 4.781 4.640 0.000 0.000 0.260 129 D C 0.284 176.741 176.300 0.261 0.000 1.252 129 D CA 0.272 54.420 54.000 0.247 0.000 0.895 129 D CB 0.400 41.272 40.800 0.120 0.000 1.097 129 D HN 0.378 nan 8.370 nan 0.000 0.489 130 F N 2.788 122.871 119.950 0.222 0.000 2.773 130 F HA 0.089 4.616 4.527 0.000 0.000 0.304 130 F C 0.394 176.370 175.800 0.293 0.000 1.129 130 F CA -0.263 57.912 58.000 0.292 0.000 1.378 130 F CB -0.276 38.966 39.000 0.403 0.000 1.095 130 F HN 0.431 nan 8.300 nan 0.000 0.565 131 Y N 2.024 122.422 120.300 0.164 0.000 2.636 131 Y HA 0.469 5.019 4.550 0.000 0.000 0.334 131 Y C 0.047 175.963 175.900 0.026 0.000 1.286 131 Y CA -0.865 57.298 58.100 0.104 0.000 1.688 131 Y CB -0.720 37.782 38.460 0.071 0.000 1.662 131 Y HN -0.167 nan 8.280 nan 0.000 0.465 132 R N 1.842 122.339 120.500 -0.004 0.000 2.912 132 R HA 0.352 4.692 4.340 0.000 0.000 0.262 132 R C -0.563 175.729 176.300 -0.015 0.000 1.057 132 R CA -0.835 55.183 56.100 -0.136 0.000 0.981 132 R CB 0.696 30.722 30.300 -0.456 0.000 1.201 132 R HN 0.615 nan 8.270 nan 0.000 0.484 133 D N -1.502 118.896 120.400 -0.003 0.000 2.539 133 D HA 0.028 4.668 4.640 0.000 0.000 0.276 133 D C 0.745 177.197 176.300 0.253 0.000 1.206 133 D CA -0.598 53.454 54.000 0.087 0.000 1.081 133 D CB 0.118 40.948 40.800 0.050 0.000 1.142 133 D HN 0.447 nan 8.370 nan 0.000 0.595 134 W N 0.247 121.613 121.300 0.110 0.000 2.355 134 W HA -0.158 4.502 4.660 0.000 0.000 0.309 134 W C 1.736 178.391 176.519 0.227 0.000 1.206 134 W CA 2.049 59.510 57.345 0.193 0.000 1.284 134 W CB -0.450 29.095 29.460 0.141 0.000 1.145 134 W HN 0.500 nan 8.180 nan 0.000 0.502 135 A N 0.703 123.716 122.820 0.322 0.000 1.858 135 A HA -0.218 4.102 4.320 0.000 0.000 0.216 135 A C 1.955 179.602 177.584 0.104 0.000 1.190 135 A CA 2.752 54.913 52.037 0.207 0.000 0.617 135 A CB -1.383 17.730 19.000 0.188 0.000 0.827 135 A HN 0.298 nan 8.150 nan 0.000 0.443 136 T N -1.428 113.177 114.554 0.085 0.000 2.746 136 T HA -0.148 4.202 4.350 0.000 0.000 0.267 136 T C 1.678 176.435 174.700 0.096 0.000 1.039 136 T CA 1.733 63.847 62.100 0.024 0.000 1.142 136 T CB -0.427 68.358 68.868 -0.139 0.000 0.866 136 T HN 0.526 nan 8.240 nan 0.000 0.444 137 Y N 1.404 121.723 120.300 0.031 0.000 2.439 137 Y HA 0.039 4.589 4.550 0.000 0.000 0.292 137 Y C 2.408 178.294 175.900 -0.023 0.000 1.130 137 Y CA 0.706 58.859 58.100 0.089 0.000 1.254 137 Y CB -0.066 38.379 38.460 -0.025 0.000 1.000 137 Y HN 0.102 nan 8.280 nan 0.000 0.554 138 K N 0.844 121.237 120.400 -0.012 0.000 2.007 138 K HA -0.209 4.111 4.320 0.000 0.000 0.206 138 K C 1.903 178.504 176.600 0.003 0.000 1.047 138 K CA 1.815 58.038 56.287 -0.106 0.000 0.937 138 K CB -0.132 32.328 32.500 -0.067 0.000 0.718 138 K HN 0.497 nan 8.250 nan 0.000 0.438 139 Q N -0.294 119.542 119.800 0.060 0.000 2.245 139 Q HA 0.133 4.473 4.340 0.000 0.000 0.201 139 Q C 0.376 176.415 176.000 0.064 0.000 0.955 139 Q CA 0.694 56.533 55.803 0.059 0.000 0.870 139 Q CB 0.187 28.963 28.738 0.063 0.000 0.945 139 Q HN 0.347 nan 8.270 nan 0.000 0.461 140 G N 1.016 109.896 108.800 0.134 0.000 2.576 140 G HA2 0.146 4.106 3.960 0.000 0.000 0.686 140 G HA3 0.146 4.106 3.960 0.000 0.000 0.686 140 G C -0.858 174.138 174.900 0.159 0.000 1.242 140 G CA -0.500 44.670 45.100 0.117 0.000 0.819 140 G HN 0.497 nan 8.290 nan 0.000 0.655 141 F N -0.528 119.418 119.950 -0.007 0.000 2.668 141 F HA 0.961 5.488 4.527 0.000 0.000 0.309 141 F C 0.599 176.392 175.800 -0.012 0.000 1.117 141 F CA -0.153 57.801 58.000 -0.077 0.000 0.951 141 F CB 1.405 40.275 39.000 -0.217 0.000 1.323 141 F HN 2.413 nan 8.300 nan 0.000 0.451 142 G N 0.585 109.470 108.800 0.141 0.000 2.306 142 G HA2 0.402 4.362 3.960 0.000 0.000 0.262 142 G HA3 0.402 4.362 3.960 0.000 0.000 0.262 142 G C -1.569 173.385 174.900 0.091 0.000 1.263 142 G CA -0.443 44.739 45.100 0.137 0.000 1.088 142 G HN 1.572 nan 8.290 nan 0.000 0.489 143 S N -1.038 114.744 115.700 0.135 0.000 2.672 143 S HA 0.579 5.049 4.470 0.000 0.000 0.291 143 S C 1.185 175.785 174.600 -0.001 0.000 1.145 143 S CA -0.021 58.193 58.200 0.024 0.000 1.013 143 S CB 1.526 64.757 63.200 0.052 0.000 1.017 143 S HN 0.765 nan 8.310 nan 0.000 0.487 144 R N 2.521 122.819 120.500 -0.337 0.000 2.211 144 R HA -0.066 4.274 4.340 0.000 0.000 0.240 144 R C 1.088 177.380 176.300 -0.014 0.000 1.144 144 R CA 1.316 57.036 56.100 -0.634 0.000 0.992 144 R CB -0.330 29.075 30.300 -1.491 0.000 0.869 144 R HN 0.584 nan 8.270 nan 0.000 0.462 145 L N -1.352 119.868 121.223 -0.006 0.000 2.492 145 L HA 0.068 4.408 4.340 0.000 0.000 0.223 145 L C 1.378 178.344 176.870 0.161 0.000 1.132 145 L CA 1.035 55.923 54.840 0.080 0.000 0.850 145 L CB 0.495 42.567 42.059 0.021 0.000 0.966 145 L HN 0.273 nan 8.230 nan 0.000 0.454 146 G N -2.052 106.884 108.800 0.226 0.000 3.554 146 G HA2 0.206 4.166 3.960 0.000 0.000 0.168 146 G HA3 0.206 4.166 3.960 0.000 0.000 0.168 146 G C -0.785 174.307 174.900 0.320 0.000 1.271 146 G CA -0.419 44.815 45.100 0.223 0.000 1.339 146 G HN 0.083 nan 8.290 nan 0.000 0.731 147 E N -0.023 120.352 120.200 0.291 0.000 2.214 147 E HA 0.618 4.968 4.350 0.000 0.000 0.274 147 E C -1.207 175.672 176.600 0.465 0.000 0.977 147 E CA -0.588 56.004 56.400 0.319 0.000 0.827 147 E CB 2.027 31.911 29.700 0.306 0.000 1.130 147 E HN 0.474 nan 8.360 nan 0.000 0.394 148 F N -1.025 119.116 119.950 0.319 0.000 2.770 148 F HA 0.458 4.985 4.527 0.000 0.000 0.313 148 F C -2.073 173.758 175.800 0.051 0.000 1.154 148 F CA -1.210 56.838 58.000 0.081 0.000 0.923 148 F CB 1.117 40.170 39.000 0.089 0.000 1.301 148 F HN 0.514 nan 8.300 nan 0.000 0.449 149 W N 6.114 127.109 121.300 -0.508 0.000 2.411 149 W HA 0.366 5.027 4.660 0.000 0.000 0.317 149 W C -0.270 176.226 176.519 -0.037 0.000 1.030 149 W CA -0.900 56.212 57.345 -0.389 0.000 1.239 149 W CB 2.012 30.880 29.460 -0.987 0.000 1.304 149 W HN 0.882 nan 8.180 nan 0.000 0.437 150 L N 5.031 126.118 121.223 -0.226 0.000 2.261 150 L HA 0.013 4.353 4.340 0.000 0.000 0.216 150 L C 0.888 177.629 176.870 -0.215 0.000 1.114 150 L CA 2.103 56.895 54.840 -0.080 0.000 0.777 150 L CB -0.490 41.562 42.059 -0.013 0.000 0.910 150 L HN 0.753 nan 8.230 nan 0.000 0.440 151 G N -0.679 107.867 108.800 -0.424 0.000 3.069 151 G HA2 -0.210 3.750 3.960 0.000 0.000 0.686 151 G HA3 -0.210 3.750 3.960 0.000 0.000 0.686 151 G C 0.096 174.883 174.900 -0.187 0.000 1.161 151 G CA -0.179 44.871 45.100 -0.083 0.000 0.804 151 G HN 0.146 nan 8.290 nan 0.000 0.608 152 N N 1.288 119.888 118.700 -0.167 0.000 2.104 152 N HA -0.130 4.611 4.740 0.000 0.000 0.190 152 N C 1.907 177.154 175.510 -0.437 0.000 1.024 152 N CA 2.142 54.834 53.050 -0.597 0.000 0.853 152 N CB -0.214 37.281 38.487 -1.653 0.000 1.008 152 N HN 0.875 nan 8.380 nan 0.000 0.424 153 D N 0.005 120.284 120.400 -0.203 0.000 2.312 153 D HA -0.046 4.594 4.640 0.000 0.000 0.211 153 D C 1.219 177.549 176.300 0.049 0.000 0.964 153 D CA 0.611 54.636 54.000 0.040 0.000 0.877 153 D CB -0.347 40.527 40.800 0.125 0.000 0.924 153 D HN 0.181 nan 8.370 nan 0.000 0.515 154 N N 0.739 119.417 118.700 -0.036 0.000 2.109 154 N HA -0.024 4.716 4.740 0.000 0.000 0.188 154 N C 2.035 177.500 175.510 -0.074 0.000 1.034 154 N CA 0.714 53.739 53.050 -0.041 0.000 0.846 154 N CB -0.086 38.362 38.487 -0.065 0.000 1.010 154 N HN 0.267 nan 8.380 nan 0.000 0.425 155 I N 1.267 121.730 120.570 -0.180 0.000 2.248 155 I HA -0.309 3.861 4.170 0.000 0.000 0.248 155 I C 2.574 178.620 176.117 -0.118 0.000 1.107 155 I CA 1.201 62.347 61.300 -0.256 0.000 1.373 155 I CB -0.435 37.269 38.000 -0.493 0.000 1.055 155 I HN 0.318 nan 8.210 nan 0.000 0.418 156 H N 1.457 120.451 119.070 -0.127 0.000 2.299 156 H HA -0.141 4.415 4.556 0.000 0.000 0.302 156 H C 2.276 177.593 175.328 -0.018 0.000 1.078 156 H CA 1.796 57.822 56.048 -0.037 0.000 1.323 156 H CB 0.112 29.914 29.762 0.067 0.000 1.381 156 H HN 0.307 nan 8.280 nan 0.000 0.498 157 A N 1.554 124.404 122.820 0.051 0.000 1.948 157 A HA -0.163 4.157 4.320 0.000 0.000 0.220 157 A C 2.887 180.426 177.584 -0.074 0.000 1.177 157 A CA 1.602 53.639 52.037 0.001 0.000 0.636 157 A CB -0.948 18.085 19.000 0.054 0.000 0.815 157 A HN 0.443 nan 8.150 nan 0.000 0.449 158 L N -0.483 120.703 121.223 -0.063 0.000 1.973 158 L HA -0.132 4.208 4.340 0.000 0.000 0.208 158 L C 2.601 179.435 176.870 -0.059 0.000 1.073 158 L CA 1.818 56.633 54.840 -0.042 0.000 0.746 158 L CB -0.863 41.188 42.059 -0.013 0.000 0.891 158 L HN 0.585 nan 8.230 nan 0.000 0.433 159 T N -2.126 112.379 114.554 -0.081 0.000 3.400 159 T HA 0.196 4.547 4.350 0.000 0.000 0.254 159 T C 1.194 175.779 174.700 -0.192 0.000 1.153 159 T CA 0.424 62.470 62.100 -0.090 0.000 1.012 159 T CB -0.144 68.667 68.868 -0.096 0.000 0.994 159 T HN 0.325 nan 8.240 nan 0.000 0.555 160 A N 2.168 124.843 122.820 -0.243 0.000 1.861 160 A HA 0.104 4.424 4.320 0.000 0.000 0.214 160 A C 1.347 178.844 177.584 -0.145 0.000 1.322 160 A CA 0.290 52.143 52.037 -0.306 0.000 0.601 160 A CB -0.498 18.339 19.000 -0.272 0.000 0.966 160 A HN 0.723 nan 8.150 nan 0.000 0.471 161 Q N -0.795 118.954 119.800 -0.086 0.000 2.267 161 Q HA 0.480 4.821 4.340 0.000 0.000 0.255 161 Q C 0.144 176.121 176.000 -0.038 0.000 0.923 161 Q CA -0.159 55.616 55.803 -0.047 0.000 0.925 161 Q CB 0.902 29.625 28.738 -0.026 0.000 1.195 161 Q HN 1.590 nan 8.270 nan 0.000 0.417 162 G N 1.839 110.622 108.800 -0.028 0.000 2.396 162 G HA2 -0.018 3.942 3.960 0.000 0.000 0.254 162 G HA3 -0.018 3.942 3.960 0.000 0.000 0.254 162 G C -0.922 173.971 174.900 -0.013 0.000 1.248 162 G CA -0.426 44.662 45.100 -0.019 0.000 1.033 162 G HN 1.270 nan 8.290 nan 0.000 0.502 163 T N -2.412 112.141 114.554 -0.002 0.000 3.032 163 T HA 0.828 5.178 4.350 0.000 0.000 0.312 163 T C -0.406 174.314 174.700 0.035 0.000 1.078 163 T CA 0.369 62.479 62.100 0.017 0.000 1.028 163 T CB 1.440 70.320 68.868 0.020 0.000 1.091 163 T HN 2.149 nan 8.240 nan 0.000 0.457 164 S N 1.491 117.239 115.700 0.078 0.000 2.548 164 S HA 0.637 5.107 4.470 0.000 0.000 0.286 164 S C -0.881 173.833 174.600 0.189 0.000 1.098 164 S CA -1.178 57.083 58.200 0.102 0.000 0.930 164 S CB 1.612 64.875 63.200 0.105 0.000 1.070 164 S HN 0.783 nan 8.310 nan 0.000 0.480 165 E N 1.153 121.467 120.200 0.189 0.000 2.313 165 E HA 0.341 4.692 4.350 0.000 0.000 0.276 165 E C -0.791 176.063 176.600 0.423 0.000 1.031 165 E CA -0.650 55.925 56.400 0.293 0.000 0.857 165 E CB 1.115 30.982 29.700 0.278 0.000 1.040 165 E HN 0.547 nan 8.360 nan 0.000 0.408 166 L N 3.085 124.528 121.223 0.367 0.000 2.307 166 L HA 0.383 4.723 4.340 0.000 0.000 0.282 166 L C -0.451 176.536 176.870 0.194 0.000 1.051 166 L CA -0.165 54.802 54.840 0.212 0.000 0.804 166 L CB 0.937 42.991 42.059 -0.008 0.000 1.197 166 L HN 0.499 nan 8.230 nan 0.000 0.431 167 R N 2.787 123.240 120.500 -0.078 0.000 2.686 167 R HA 0.733 5.073 4.340 0.000 0.000 0.286 167 R C -1.407 174.732 176.300 -0.268 0.000 0.969 167 R CA -0.425 55.528 56.100 -0.245 0.000 0.898 167 R CB 1.913 31.721 30.300 -0.819 0.000 1.183 167 R HN 0.747 nan 8.270 nan 0.000 0.456 168 T N 2.161 116.616 114.554 -0.164 0.000 2.887 168 T HA 0.405 4.755 4.350 0.000 0.000 0.288 168 T C -1.448 173.099 174.700 -0.256 0.000 1.021 168 T CA -0.741 61.224 62.100 -0.225 0.000 1.000 168 T CB 1.442 70.196 68.868 -0.189 0.000 1.034 168 T HN 0.495 nan 8.240 nan 0.000 0.467 169 D N 2.270 122.496 120.400 -0.289 0.000 2.757 169 D HA 0.538 5.178 4.640 0.000 0.000 0.249 169 D C -1.069 175.051 176.300 -0.300 0.000 1.168 169 D CA -0.353 53.508 54.000 -0.232 0.000 0.870 169 D CB 2.232 42.911 40.800 -0.201 0.000 1.411 169 D HN 0.167 nan 8.370 nan 0.000 0.525 170 L N 1.122 122.146 121.223 -0.331 0.000 2.354 170 L HA 0.681 5.022 4.340 0.000 0.000 0.264 170 L C -0.483 176.203 176.870 -0.307 0.000 1.008 170 L CA -1.000 53.542 54.840 -0.497 0.000 0.819 170 L CB 2.267 43.780 42.059 -0.910 0.000 1.339 170 L HN 0.103 nan 8.230 nan 0.000 0.420 171 V N 0.569 120.343 119.914 -0.233 0.000 2.697 171 V HA 0.355 4.475 4.120 0.000 0.000 0.300 171 V C -1.154 174.947 176.094 0.011 0.000 1.115 171 V CA -0.903 61.273 62.300 -0.206 0.000 0.912 171 V CB 1.848 33.441 31.823 -0.383 0.000 1.024 171 V HN 0.885 nan 8.190 nan 0.000 0.431 172 D N 2.644 123.090 120.400 0.078 0.000 2.423 172 D HA 0.327 4.968 4.640 0.000 0.000 0.255 172 D C 0.359 176.693 176.300 0.056 0.000 1.174 172 D CA -0.663 53.444 54.000 0.178 0.000 1.008 172 D CB 0.699 41.571 40.800 0.120 0.000 1.101 172 D HN 0.305 nan 8.370 nan 0.000 0.516 173 F N -0.964 119.099 119.950 0.188 0.000 2.716 173 F HA 0.135 4.662 4.527 0.000 0.000 0.301 173 F C 1.098 176.940 175.800 0.069 0.000 1.210 173 F CA 0.345 58.401 58.000 0.093 0.000 1.422 173 F CB -0.056 38.974 39.000 0.049 0.000 1.073 173 F HN 0.371 nan 8.300 nan 0.000 0.525 174 E N -0.830 119.467 120.200 0.162 0.000 2.759 174 E HA 0.020 4.370 4.350 0.000 0.000 0.220 174 E C -0.418 176.197 176.600 0.024 0.000 0.974 174 E CA -0.060 56.397 56.400 0.095 0.000 1.148 174 E CB 0.413 30.160 29.700 0.079 0.000 1.059 174 E HN 0.087 nan 8.360 nan 0.000 0.493 175 D N 1.830 122.207 120.400 -0.037 0.000 2.775 175 D HA -0.127 4.513 4.640 0.000 0.000 0.235 175 D C -0.919 175.300 176.300 -0.134 0.000 1.120 175 D CA 0.561 54.484 54.000 -0.129 0.000 0.708 175 D CB -0.994 39.771 40.800 -0.059 0.000 1.084 175 D HN 0.269 nan 8.370 nan 0.000 0.434 176 N N 0.564 119.195 118.700 -0.115 0.000 2.456 176 N HA 0.263 5.004 4.740 0.000 0.000 0.288 176 N C -0.169 175.262 175.510 -0.133 0.000 1.059 176 N CA -0.095 52.923 53.050 -0.053 0.000 0.946 176 N CB 0.580 39.068 38.487 0.001 0.000 1.150 176 N HN 0.080 nan 8.380 nan 0.000 0.479 177 Y N 0.819 121.122 120.300 0.006 0.000 2.308 177 Y HA 0.274 4.824 4.550 0.000 0.000 0.329 177 Y C 0.549 176.465 175.900 0.027 0.000 1.111 177 Y CA -0.120 57.976 58.100 -0.008 0.000 1.179 177 Y CB 1.173 39.612 38.460 -0.035 0.000 1.201 177 Y HN 0.221 nan 8.280 nan 0.000 0.483 178 Q N 3.836 123.723 119.800 0.146 0.000 2.309 178 Q HA 0.492 4.833 4.340 0.000 0.000 0.273 178 Q C -1.539 174.519 176.000 0.096 0.000 1.040 178 Q CA -0.876 54.994 55.803 0.112 0.000 0.834 178 Q CB 2.722 31.442 28.738 -0.031 0.000 1.345 178 Q HN 0.604 nan 8.270 nan 0.000 0.414 179 F N -0.284 119.567 119.950 -0.166 0.000 2.675 179 F HA 0.983 5.510 4.527 0.000 0.000 0.324 179 F C -1.603 174.085 175.800 -0.186 0.000 1.106 179 F CA -1.468 56.397 58.000 -0.225 0.000 0.970 179 F CB 1.254 40.135 39.000 -0.199 0.000 1.385 179 F HN 0.521 nan 8.300 nan 0.000 0.489 180 A N 1.803 124.443 122.820 -0.300 0.000 2.488 180 A HA 0.648 4.968 4.320 0.000 0.000 0.295 180 A C -1.528 175.927 177.584 -0.215 0.000 1.045 180 A CA -0.834 50.997 52.037 -0.344 0.000 0.703 180 A CB 1.631 20.702 19.000 0.118 0.000 1.271 180 A HN 1.006 nan 8.150 nan 0.000 0.400 181 K N 0.935 121.058 120.400 -0.461 0.000 2.238 181 K HA 0.810 5.130 4.320 0.000 0.000 0.239 181 K C -1.784 174.567 176.600 -0.415 0.000 0.987 181 K CA -0.493 55.676 56.287 -0.195 0.000 0.857 181 K CB 1.191 33.639 32.500 -0.088 0.000 1.154 181 K HN 0.649 nan 8.250 nan 0.000 0.439 182 Y N 0.331 120.652 120.300 0.035 0.000 2.534 182 Y HA 0.290 4.840 4.550 0.000 0.000 0.345 182 Y C 0.716 176.679 175.900 0.106 0.000 1.031 182 Y CA -0.906 57.242 58.100 0.080 0.000 1.022 182 Y CB 1.958 40.515 38.460 0.161 0.000 1.292 182 Y HN 0.590 nan 8.280 nan 0.000 0.459 183 R N 0.820 121.456 120.500 0.227 0.000 2.105 183 R HA -0.040 4.301 4.340 0.000 0.000 0.239 183 R C 0.243 176.650 176.300 0.179 0.000 1.135 183 R CA 1.425 57.619 56.100 0.156 0.000 0.967 183 R CB -0.034 30.335 30.300 0.116 0.000 0.861 183 R HN 0.533 nan 8.270 nan 0.000 0.442 184 S N -1.131 114.704 115.700 0.224 0.000 2.588 184 S HA 0.551 5.021 4.470 0.000 0.000 0.269 184 S C -1.623 173.137 174.600 0.267 0.000 1.157 184 S CA -1.075 57.248 58.200 0.205 0.000 0.824 184 S CB 1.807 65.077 63.200 0.118 0.000 1.126 184 S HN 0.159 nan 8.310 nan 0.000 0.464 185 F N 1.978 121.958 119.950 0.049 0.000 2.622 185 F HA 0.719 5.246 4.527 0.000 0.000 0.318 185 F C -1.666 174.119 175.800 -0.025 0.000 1.135 185 F CA -0.346 57.651 58.000 -0.004 0.000 1.015 185 F CB 1.417 40.434 39.000 0.029 0.000 1.275 185 F HN 1.043 nan 8.300 nan 0.000 0.457 186 K N 5.173 125.020 120.400 -0.921 0.000 2.562 186 K HA 0.705 5.025 4.320 0.000 0.000 0.267 186 K C -2.084 174.099 176.600 -0.695 0.000 0.938 186 K CA -0.960 54.906 56.287 -0.701 0.000 0.840 186 K CB 2.158 34.488 32.500 -0.283 0.000 1.390 186 K HN 0.761 nan 8.250 nan 0.000 0.428 187 V N -1.159 118.512 119.914 -0.406 0.000 2.581 187 V HA 0.829 4.950 4.120 0.000 0.000 0.303 187 V C 0.352 176.561 176.094 0.191 0.000 1.041 187 V CA -0.782 61.462 62.300 -0.093 0.000 0.907 187 V CB 1.201 33.049 31.823 0.042 0.000 0.994 187 V HN 1.005 nan 8.190 nan 0.000 0.442 188 A N 3.233 126.184 122.820 0.218 0.000 2.406 188 A HA 0.454 4.774 4.320 0.000 0.000 0.243 188 A C 0.443 178.177 177.584 0.251 0.000 1.082 188 A CA 0.165 52.338 52.037 0.228 0.000 0.786 188 A CB -0.034 19.043 19.000 0.128 0.000 1.029 188 A HN 1.202 nan 8.150 nan 0.000 0.495 189 D N 0.510 120.894 120.400 -0.026 0.000 2.384 189 D HA -0.001 4.639 4.640 0.000 0.000 0.244 189 D C 0.940 177.036 176.300 -0.341 0.000 1.251 189 D CA 0.189 53.873 54.000 -0.527 0.000 0.961 189 D CB 0.302 40.708 40.800 -0.657 0.000 1.116 189 D HN 0.611 nan 8.370 nan 0.000 0.484 190 E N 0.658 120.691 120.200 -0.279 0.000 2.086 190 E HA -0.272 4.079 4.350 0.000 0.000 0.200 190 E C 1.867 178.345 176.600 -0.205 0.000 1.012 190 E CA 2.703 58.947 56.400 -0.261 0.000 0.812 190 E CB -0.763 28.947 29.700 0.017 0.000 0.743 190 E HN 0.535 nan 8.360 nan 0.000 0.453 191 A N 1.011 123.754 122.820 -0.129 0.000 1.849 191 A HA -0.222 4.098 4.320 0.000 0.000 0.217 191 A C 1.669 179.200 177.584 -0.088 0.000 1.202 191 A CA 1.846 53.835 52.037 -0.081 0.000 0.629 191 A CB -0.786 18.183 19.000 -0.052 0.000 0.834 191 A HN 0.438 nan 8.150 nan 0.000 0.447 192 E N 0.733 120.885 120.200 -0.081 0.000 2.528 192 E HA 0.159 4.509 4.350 0.000 0.000 0.237 192 E C -0.127 176.455 176.600 -0.029 0.000 1.408 192 E CA 0.015 56.392 56.400 -0.038 0.000 1.571 192 E CB -0.431 29.268 29.700 -0.001 0.000 1.395 192 E HN 0.492 nan 8.360 nan 0.000 0.438 193 K N -0.629 119.729 120.400 -0.069 0.000 2.147 193 K HA -0.278 4.043 4.320 0.000 0.000 0.260 193 K C -0.385 176.163 176.600 -0.086 0.000 1.616 193 K CA 1.476 57.772 56.287 0.015 0.000 0.716 193 K CB -0.644 31.945 32.500 0.148 0.000 0.803 193 K HN 0.237 nan 8.250 nan 0.000 0.884 194 Y N 0.967 121.503 120.300 0.394 0.000 2.557 194 Y HA 0.243 4.793 4.550 0.000 0.000 0.352 194 Y C 0.336 176.454 175.900 0.364 0.000 0.918 194 Y CA -0.701 57.564 58.100 0.275 0.000 1.232 194 Y CB 0.076 38.599 38.460 0.105 0.000 1.235 194 Y HN 0.280 nan 8.280 nan 0.000 0.596 195 N N 1.854 120.779 118.700 0.375 0.000 2.447 195 N HA -0.015 4.726 4.740 0.000 0.000 0.263 195 N C -0.527 175.081 175.510 0.163 0.000 1.226 195 N CA 0.094 53.320 53.050 0.294 0.000 0.906 195 N CB 0.739 39.319 38.487 0.156 0.000 1.060 195 N HN 0.324 nan 8.380 nan 0.000 0.468 196 L N 5.683 126.931 121.223 0.042 0.000 2.369 196 L HA 0.149 4.490 4.340 0.000 0.000 0.279 196 L C -0.768 175.912 176.870 -0.317 0.000 1.108 196 L CA -0.101 54.469 54.840 -0.450 0.000 0.852 196 L CB 0.611 41.982 42.059 -1.147 0.000 1.169 196 L HN 0.222 nan 8.230 nan 0.000 0.452 197 V N 6.793 126.499 119.914 -0.346 0.000 2.239 197 V HA 0.167 4.287 4.120 0.000 0.000 0.267 197 V C 0.578 176.531 176.094 -0.236 0.000 1.056 197 V CA -0.715 61.448 62.300 -0.228 0.000 0.830 197 V CB 0.983 32.710 31.823 -0.161 0.000 1.090 197 V HN 0.605 nan 8.190 nan 0.000 0.459 198 L N 3.367 124.484 121.223 -0.177 0.000 2.506 198 L HA 0.678 5.019 4.340 0.000 0.000 0.199 198 L C 1.327 178.215 176.870 0.030 0.000 1.178 198 L CA 1.505 56.295 54.840 -0.084 0.000 0.868 198 L CB 0.443 42.445 42.059 -0.096 0.000 1.451 198 L HN 0.470 nan 8.230 nan 0.000 0.526 199 G N -1.393 107.495 108.800 0.147 0.000 2.535 199 G HA2 0.609 4.570 3.960 0.000 0.000 0.200 199 G HA3 0.609 4.570 3.960 0.000 0.000 0.200 199 G C -0.826 174.204 174.900 0.215 0.000 1.388 199 G CA 0.556 45.763 45.100 0.179 0.000 0.720 199 G HN 1.119 nan 8.290 nan 0.000 0.598 200 A N -1.353 121.675 122.820 0.346 0.000 2.601 200 A HA 0.453 4.773 4.320 0.000 0.000 0.303 200 A C -1.550 176.216 177.584 0.303 0.000 1.004 200 A CA -0.732 51.488 52.037 0.306 0.000 0.742 200 A CB -0.235 18.868 19.000 0.173 0.000 1.250 200 A HN 0.846 nan 8.150 nan 0.000 0.406 201 F N 1.753 121.746 119.950 0.072 0.000 2.518 201 F HA 0.503 5.030 4.527 0.000 0.000 0.359 201 F C 0.337 176.022 175.800 -0.191 0.000 1.118 201 F CA 0.921 58.758 58.000 -0.272 0.000 1.287 201 F CB 0.942 39.866 39.000 -0.128 0.000 1.132 201 F HN 0.551 nan 8.300 nan 0.000 0.587 202 V N 6.274 125.638 119.914 -0.918 0.000 2.818 202 V HA 0.209 4.329 4.120 0.000 0.000 0.256 202 V C -1.216 174.470 176.094 -0.680 0.000 0.925 202 V CA 0.181 62.158 62.300 -0.538 0.000 0.908 202 V CB 0.723 32.416 31.823 -0.218 0.000 1.052 202 V HN 0.891 nan 8.190 nan 0.000 0.498 203 E N 2.424 122.193 120.200 -0.719 0.000 2.285 203 E HA -0.095 4.255 4.350 0.000 0.000 0.229 203 E C -0.210 175.951 176.600 -0.733 0.000 1.206 203 E CA 0.553 56.673 56.400 -0.466 0.000 0.696 203 E CB -1.528 28.061 29.700 -0.184 0.000 1.207 203 E HN 1.098 nan 8.360 nan 0.000 0.407 204 G N 0.953 109.325 108.800 -0.714 0.000 2.478 204 G HA2 0.459 4.419 3.960 0.000 0.000 0.317 204 G HA3 0.459 4.419 3.960 0.000 0.000 0.317 204 G C 0.730 175.474 174.900 -0.261 0.000 1.259 204 G CA -0.314 44.399 45.100 -0.645 0.000 0.933 204 G HN 0.591 nan 8.290 nan 0.000 0.478 205 S N 0.956 116.353 115.700 -0.505 0.000 2.660 205 S HA 0.177 4.647 4.470 0.000 0.000 0.228 205 S C 1.574 176.141 174.600 -0.055 0.000 0.966 205 S CA 0.730 58.851 58.200 -0.131 0.000 0.940 205 S CB 0.365 63.584 63.200 0.031 0.000 0.773 205 S HN 0.960 nan 8.310 nan 0.000 0.535 206 A N 0.260 123.035 122.820 -0.076 0.000 2.508 206 A HA 0.697 5.017 4.320 0.000 0.000 0.250 206 A C 1.116 178.823 177.584 0.205 0.000 1.208 206 A CA 0.066 52.087 52.037 -0.027 0.000 0.960 206 A CB -0.255 18.550 19.000 -0.326 0.000 1.099 206 A HN 1.485 nan 8.150 nan 0.000 0.542 207 G N -0.203 108.720 108.800 0.206 0.000 2.796 207 G HA2 -0.034 3.926 3.960 0.000 0.000 0.571 207 G HA3 -0.034 3.926 3.960 0.000 0.000 0.571 207 G C -0.864 174.049 174.900 0.021 0.000 1.370 207 G CA -0.072 45.072 45.100 0.072 0.000 0.856 207 G HN 0.440 nan 8.290 nan 0.000 0.538 208 D N -0.152 119.937 120.400 -0.518 0.000 2.467 208 D HA 0.586 5.226 4.640 0.000 0.000 0.220 208 D C 0.906 177.142 176.300 -0.107 0.000 1.103 208 D CA 0.029 53.797 54.000 -0.387 0.000 0.886 208 D CB 0.445 40.714 40.800 -0.886 0.000 1.025 208 D HN 0.307 nan 8.370 nan 0.000 0.514 209 S N 2.968 118.529 115.700 -0.232 0.000 2.574 209 S HA 0.114 4.584 4.470 0.000 0.000 0.242 209 S C 0.990 175.318 174.600 -0.452 0.000 0.982 209 S CA -0.359 57.409 58.200 -0.719 0.000 0.977 209 S CB 0.484 62.692 63.200 -1.653 0.000 0.814 209 S HN 0.443 nan 8.310 nan 0.000 0.464 210 L N 0.285 121.473 121.223 -0.058 0.000 2.766 210 L HA 0.297 4.637 4.340 0.000 0.000 0.241 210 L C 2.020 178.996 176.870 0.176 0.000 1.080 210 L CA 1.058 55.974 54.840 0.126 0.000 0.909 210 L CB -0.606 41.477 42.059 0.039 0.000 1.277 210 L HN 0.095 nan 8.230 nan 0.000 0.510 211 T N -0.447 114.239 114.554 0.221 0.000 2.778 211 T HA -0.239 4.111 4.350 0.000 0.000 0.269 211 T C 1.580 176.363 174.700 0.139 0.000 1.050 211 T CA 1.930 64.145 62.100 0.193 0.000 1.137 211 T CB -0.430 68.576 68.868 0.230 0.000 0.860 211 T HN 0.256 nan 8.240 nan 0.000 0.468 212 F N 0.455 120.391 119.950 -0.025 0.000 2.546 212 F HA -0.084 4.444 4.527 0.000 0.000 0.298 212 F C 2.222 177.915 175.800 -0.179 0.000 1.120 212 F CA 0.989 58.916 58.000 -0.122 0.000 1.456 212 F CB 0.102 38.976 39.000 -0.209 0.000 1.088 212 F HN 0.344 nan 8.300 nan 0.000 0.572 213 H N -1.686 117.452 119.070 0.114 0.000 2.750 213 H HA 0.049 4.606 4.556 0.000 0.000 0.263 213 H C 0.638 175.921 175.328 -0.076 0.000 0.964 213 H CA -0.063 56.027 56.048 0.070 0.000 1.205 213 H CB -0.297 29.535 29.762 0.116 0.000 1.454 213 H HN 0.098 nan 8.280 nan 0.000 0.503 214 N N 2.202 120.891 118.700 -0.019 0.000 2.301 214 N HA -0.185 4.555 4.740 0.000 0.000 0.267 214 N C 0.160 175.629 175.510 -0.069 0.000 1.304 214 N CA 0.772 53.763 53.050 -0.099 0.000 0.851 214 N CB 0.274 38.723 38.487 -0.064 0.000 1.070 214 N HN 0.337 nan 8.380 nan 0.000 0.483 215 N N 1.030 119.688 118.700 -0.070 0.000 3.031 215 N HA -0.174 4.566 4.740 0.000 0.000 0.232 215 N C -1.314 174.228 175.510 0.054 0.000 0.958 215 N CA 0.731 53.773 53.050 -0.015 0.000 0.964 215 N CB -1.011 37.461 38.487 -0.025 0.000 1.086 215 N HN 0.759 nan 8.380 nan 0.000 0.558 216 Q N -0.106 119.767 119.800 0.122 0.000 2.257 216 Q HA 0.650 4.990 4.340 0.000 0.000 0.262 216 Q C -0.306 175.908 176.000 0.357 0.000 0.997 216 Q CA -0.520 55.418 55.803 0.224 0.000 0.873 216 Q CB 1.394 30.295 28.738 0.272 0.000 1.312 216 Q HN 0.237 nan 8.270 nan 0.000 0.450 217 S N 0.883 116.770 115.700 0.312 0.000 2.593 217 S HA 0.217 4.688 4.470 0.000 0.000 0.269 217 S C -0.635 174.223 174.600 0.430 0.000 1.334 217 S CA -0.442 57.977 58.200 0.365 0.000 1.015 217 S CB 0.252 63.602 63.200 0.251 0.000 0.912 217 S HN 0.397 nan 8.310 nan 0.000 0.541 218 F N 2.724 122.841 119.950 0.279 0.000 2.429 218 F HA 0.393 4.920 4.527 0.000 0.000 0.348 218 F C 0.693 176.630 175.800 0.228 0.000 1.109 218 F CA -0.336 57.678 58.000 0.024 0.000 1.232 218 F CB 0.434 39.400 39.000 -0.056 0.000 1.157 218 F HN 0.549 nan 8.300 nan 0.000 0.564 219 S N 2.693 118.173 115.700 -0.366 0.000 2.599 219 S HA 0.912 5.382 4.470 0.000 0.000 0.287 219 S C -0.651 173.777 174.600 -0.287 0.000 1.105 219 S CA -0.423 57.729 58.200 -0.081 0.000 0.899 219 S CB 1.837 65.097 63.200 0.099 0.000 1.100 219 S HN 0.811 nan 8.310 nan 0.000 0.482 220 T N -1.871 112.659 114.554 -0.040 0.000 2.883 220 T HA 0.479 4.829 4.350 0.000 0.000 0.296 220 T C 0.836 175.539 174.700 0.005 0.000 1.117 220 T CA -0.995 61.065 62.100 -0.067 0.000 1.006 220 T CB 1.431 70.311 68.868 0.021 0.000 1.191 220 T HN 0.805 nan 8.240 nan 0.000 0.508 221 K N 0.680 121.069 120.400 -0.018 0.000 2.242 221 K HA -0.212 4.109 4.320 0.000 0.000 0.206 221 K C 0.944 177.535 176.600 -0.016 0.000 1.045 221 K CA 2.213 58.489 56.287 -0.018 0.000 0.930 221 K CB -0.445 31.953 32.500 -0.171 0.000 0.726 221 K HN 0.755 nan 8.250 nan 0.000 0.462 222 D N -0.294 120.108 120.400 0.005 0.000 2.440 222 D HA 0.018 4.658 4.640 0.000 0.000 0.216 222 D C -0.327 175.984 176.300 0.019 0.000 1.150 222 D CA -0.177 53.830 54.000 0.012 0.000 0.832 222 D CB 0.422 41.235 40.800 0.022 0.000 0.992 222 D HN 0.231 nan 8.370 nan 0.000 0.502 223 Q N 0.935 120.756 119.800 0.036 0.000 2.406 223 Q HA 0.157 4.497 4.340 0.000 0.000 0.244 223 Q C -2.033 173.973 176.000 0.010 0.000 0.884 223 Q CA -0.478 55.318 55.803 -0.012 0.000 0.813 223 Q CB 2.018 30.718 28.738 -0.063 0.000 1.368 223 Q HN 0.033 nan 8.270 nan 0.000 0.439 224 D N 1.755 122.147 120.400 -0.013 0.000 2.316 224 D HA 0.193 4.833 4.640 0.000 0.000 0.245 224 D C 0.159 176.468 176.300 0.015 0.000 1.171 224 D CA 0.193 54.200 54.000 0.011 0.000 0.856 224 D CB 0.660 41.462 40.800 0.004 0.000 1.090 224 D HN 0.339 nan 8.370 nan 0.000 0.476 225 N N 3.117 121.854 118.700 0.062 0.000 2.184 225 N HA 0.059 4.799 4.740 0.000 0.000 0.234 225 N C -1.024 174.559 175.510 0.120 0.000 1.282 225 N CA -0.261 52.836 53.050 0.078 0.000 0.877 225 N CB 0.540 39.092 38.487 0.109 0.000 1.184 225 N HN 0.542 nan 8.380 nan 0.000 0.510 226 D N -0.065 120.410 120.400 0.125 0.000 2.385 226 D HA 0.214 4.854 4.640 0.000 0.000 0.254 226 D C 0.298 176.665 176.300 0.113 0.000 1.053 226 D CA -0.488 53.607 54.000 0.158 0.000 0.992 226 D CB 1.315 42.242 40.800 0.212 0.000 1.145 226 D HN -0.121 nan 8.370 nan 0.000 0.523 227 L N 0.951 122.248 121.223 0.124 0.000 2.449 227 L HA 0.342 4.682 4.340 0.000 0.000 0.255 227 L C 0.279 177.202 176.870 0.088 0.000 1.167 227 L CA -0.120 54.774 54.840 0.091 0.000 1.090 227 L CB -0.919 41.192 42.059 0.086 0.000 1.385 227 L HN 0.410 nan 8.230 nan 0.000 0.411 228 N N -0.945 117.798 118.700 0.072 0.000 3.185 228 N HA 0.047 4.788 4.740 0.000 0.000 0.238 228 N C 0.263 175.800 175.510 0.045 0.000 1.451 228 N CA -0.172 52.918 53.050 0.066 0.000 0.888 228 N CB 1.863 40.400 38.487 0.083 0.000 1.413 228 N HN 0.016 nan 8.380 nan 0.000 0.511 229 T N -0.712 113.865 114.554 0.037 0.000 3.035 229 T HA 0.307 4.657 4.350 0.000 0.000 0.259 229 T C 0.565 175.275 174.700 0.017 0.000 1.078 229 T CA 0.941 63.055 62.100 0.023 0.000 1.132 229 T CB -0.319 68.560 68.868 0.018 0.000 0.900 229 T HN 0.509 nan 8.240 nan 0.000 0.480 230 G N 0.806 109.618 108.800 0.020 0.000 2.537 230 G HA2 0.526 4.486 3.960 0.000 0.000 0.308 230 G HA3 0.526 4.486 3.960 0.000 0.000 0.308 230 G C -1.264 173.642 174.900 0.010 0.000 1.237 230 G CA -1.009 44.096 45.100 0.008 0.000 0.968 230 G HN 0.239 nan 8.290 nan 0.000 0.481 231 N N 0.362 119.058 118.700 -0.005 0.000 2.406 231 N HA 0.054 4.795 4.740 0.000 0.000 0.274 231 N C 1.085 176.567 175.510 -0.048 0.000 1.249 231 N CA -0.274 52.766 53.050 -0.018 0.000 0.951 231 N CB 0.952 39.431 38.487 -0.012 0.000 1.241 231 N HN 0.389 nan 8.380 nan 0.000 0.485 232 c N 1.236 119.796 118.600 -0.067 0.000 2.410 232 c HA -0.111 4.459 4.570 0.000 0.000 0.281 232 c C 2.276 176.164 174.090 -0.338 0.000 1.318 232 c CA 1.136 57.408 56.329 -0.094 0.000 1.776 232 c CB -1.142 41.305 42.510 -0.104 0.000 1.942 232 c HN 0.841 nan 8.230 nan 0.000 0.508 233 A N -0.658 121.912 122.820 -0.418 0.000 2.021 233 A HA 0.046 4.366 4.320 0.000 0.000 0.216 233 A C 2.134 179.701 177.584 -0.028 0.000 1.163 233 A CA 1.402 53.247 52.037 -0.321 0.000 0.676 233 A CB -0.309 18.626 19.000 -0.107 0.000 0.818 233 A HN 0.365 nan 8.150 nan 0.000 0.453 234 V N -0.036 119.869 119.914 -0.015 0.000 2.488 234 V HA -0.203 3.917 4.120 0.000 0.000 0.246 234 V C 2.601 178.635 176.094 -0.100 0.000 1.046 234 V CA 1.539 63.865 62.300 0.045 0.000 1.053 234 V CB -0.669 31.175 31.823 0.035 0.000 0.679 234 V HN 0.459 nan 8.190 nan 0.000 0.458 235 M N -0.494 119.004 119.600 -0.170 0.000 2.080 235 M HA -0.128 4.352 4.480 0.000 0.000 0.260 235 M C 1.743 177.651 176.300 -0.654 0.000 1.068 235 M CA 2.164 57.205 55.300 -0.431 0.000 1.109 235 M CB -0.815 31.525 32.600 -0.433 0.000 1.342 235 M HN 0.386 nan 8.290 nan 0.000 0.405 236 F N 0.231 120.106 119.950 -0.125 0.000 2.668 236 F HA 0.228 4.755 4.527 0.000 0.000 0.301 236 F C 0.297 176.016 175.800 -0.136 0.000 1.106 236 F CA -0.499 57.448 58.000 -0.090 0.000 1.289 236 F CB -0.155 38.852 39.000 0.013 0.000 1.006 236 F HN 0.229 nan 8.300 nan 0.000 0.535 237 Q N 0.595 120.316 119.800 -0.133 0.000 2.437 237 Q HA -0.181 4.159 4.340 0.000 0.000 0.354 237 Q C 0.410 176.413 176.000 0.004 0.000 1.402 237 Q CA 0.653 56.263 55.803 -0.321 0.000 1.020 237 Q CB -1.816 26.624 28.738 -0.496 0.000 1.220 237 Q HN 0.640 nan 8.270 nan 0.000 0.368 238 G N -0.705 108.200 108.800 0.174 0.000 2.976 238 G HA2 0.897 4.857 3.960 0.000 0.000 0.276 238 G HA3 0.897 4.857 3.960 0.000 0.000 0.276 238 G C -1.669 173.364 174.900 0.222 0.000 1.207 238 G CA -0.147 45.095 45.100 0.237 0.000 0.803 238 G HN 0.846 nan 8.290 nan 0.000 0.572 239 A N -1.340 121.548 122.820 0.114 0.000 2.547 239 A HA 0.635 4.955 4.320 0.000 0.000 0.300 239 A C -1.567 175.696 177.584 -0.535 0.000 1.061 239 A CA -0.246 51.553 52.037 -0.397 0.000 0.808 239 A CB 0.250 18.644 19.000 -1.010 0.000 1.304 239 A HN 1.398 nan 8.150 nan 0.000 0.393 240 W N 2.344 122.727 121.300 -1.528 0.000 2.900 240 W HA 0.328 4.988 4.660 0.000 0.000 0.382 240 W C -1.386 174.466 176.519 -1.112 0.000 1.108 240 W CA -0.754 55.809 57.345 -1.303 0.000 1.132 240 W CB 0.691 29.257 29.460 -1.490 0.000 1.474 240 W HN 0.763 nan 8.180 nan 0.000 0.566 241 W N 4.175 125.148 121.300 -0.545 0.000 1.664 241 W HA 0.237 4.897 4.660 0.000 0.000 0.428 241 W C -0.740 175.833 176.519 0.090 0.000 0.726 241 W CA -0.318 56.940 57.345 -0.145 0.000 1.774 241 W CB -0.949 28.450 29.460 -0.102 0.000 1.801 241 W HN 0.060 nan 8.180 nan 0.000 0.243 242 Y N 1.949 122.471 120.300 0.371 0.000 2.299 242 Y HA 0.110 4.660 4.550 0.000 0.000 0.335 242 Y C 0.874 176.970 175.900 0.327 0.000 1.287 242 Y CA 0.237 58.588 58.100 0.417 0.000 1.424 242 Y CB 0.863 39.479 38.460 0.260 0.000 1.326 242 Y HN 0.160 nan 8.280 nan 0.000 0.567 243 K N 0.062 120.754 120.400 0.486 0.000 3.062 243 K HA 0.187 4.507 4.320 0.000 0.000 0.214 243 K C -0.947 175.795 176.600 0.237 0.000 1.349 243 K CA -0.582 55.874 56.287 0.282 0.000 0.805 243 K CB -0.717 31.901 32.500 0.197 0.000 1.242 243 K HN 0.565 nan 8.250 nan 0.000 0.527 244 N N 0.321 119.151 118.700 0.215 0.000 2.686 244 N HA -0.298 4.442 4.740 0.000 0.000 0.261 244 N C -0.157 175.445 175.510 0.153 0.000 1.001 244 N CA 1.219 54.363 53.050 0.156 0.000 0.764 244 N CB -0.993 37.567 38.487 0.121 0.000 0.898 244 N HN 0.781 nan 8.380 nan 0.000 0.544 245 c N -0.347 118.338 118.600 0.142 0.000 3.268 245 c HA 0.457 5.027 4.570 0.000 0.000 0.170 245 c C -0.410 173.893 174.090 0.355 0.000 2.622 245 c CA 0.901 57.329 56.329 0.165 0.000 1.016 245 c CB -0.308 42.196 42.510 -0.009 0.000 1.252 245 c HN 0.848 nan 8.230 nan 0.000 0.707 246 H N -0.807 118.342 119.070 0.132 0.000 2.996 246 H HA 0.554 5.110 4.556 0.000 0.000 0.368 246 H C -0.405 175.038 175.328 0.193 0.000 1.185 246 H CA 0.069 56.342 56.048 0.374 0.000 1.160 246 H CB 0.964 30.953 29.762 0.377 0.000 1.820 246 H HN 0.035 nan 8.280 nan 0.000 0.547 247 T N 1.338 116.263 114.554 0.618 0.000 3.010 247 T HA 0.224 4.574 4.350 0.000 0.000 0.257 247 T C -0.212 174.700 174.700 0.353 0.000 1.020 247 T CA 0.481 62.812 62.100 0.386 0.000 0.938 247 T CB -0.083 68.800 68.868 0.025 0.000 1.049 247 T HN 0.787 nan 8.240 nan 0.000 0.522 248 S N 1.264 117.222 115.700 0.430 0.000 2.603 248 S HA 0.550 5.020 4.470 0.000 0.000 0.274 248 S C -1.146 173.025 174.600 -0.715 0.000 1.168 248 S CA -0.929 57.250 58.200 -0.035 0.000 0.963 248 S CB 1.506 64.623 63.200 -0.138 0.000 1.078 248 S HN -0.025 nan 8.310 nan 0.000 0.477 249 N N 2.159 120.388 118.700 -0.786 0.000 2.599 249 N HA 0.316 5.056 4.740 0.000 0.000 0.309 249 N C 0.420 175.396 175.510 -0.889 0.000 1.743 249 N CA -0.498 51.853 53.050 -1.165 0.000 0.918 249 N CB -0.028 37.901 38.487 -0.931 0.000 1.339 249 N HN 0.527 nan 8.380 nan 0.000 0.493 250 L N 0.151 120.655 121.223 -1.198 0.000 2.187 250 L HA -0.007 4.333 4.340 0.000 0.000 0.213 250 L C 1.075 177.826 176.870 -0.198 0.000 1.100 250 L CA 1.261 55.845 54.840 -0.427 0.000 0.765 250 L CB -0.526 41.538 42.059 0.007 0.000 0.904 250 L HN 0.359 nan 8.230 nan 0.000 0.437 251 N N -0.186 118.420 118.700 -0.155 0.000 2.313 251 N HA 0.095 4.835 4.740 0.000 0.000 0.207 251 N C 0.998 176.583 175.510 0.125 0.000 1.141 251 N CA 0.451 53.612 53.050 0.185 0.000 0.830 251 N CB 0.111 38.923 38.487 0.542 0.000 1.008 251 N HN 0.270 nan 8.380 nan 0.000 0.481 252 G N 0.167 108.922 108.800 -0.075 0.000 2.486 252 G HA2 0.148 4.108 3.960 0.000 0.000 0.272 252 G HA3 0.148 4.108 3.960 0.000 0.000 0.272 252 G C 0.326 175.235 174.900 0.015 0.000 1.426 252 G CA -0.479 44.597 45.100 -0.041 0.000 1.058 252 G HN 0.116 nan 8.290 nan 0.000 0.531 253 R N -1.449 119.036 120.500 -0.025 0.000 2.582 253 R HA 0.084 4.424 4.340 0.000 0.000 0.271 253 R C -0.794 175.502 176.300 -0.006 0.000 1.078 253 R CA -0.363 55.738 56.100 0.002 0.000 1.127 253 R CB 0.787 31.055 30.300 -0.053 0.000 1.038 253 R HN 0.516 nan 8.270 nan 0.000 0.500 254 Y N 2.920 123.196 120.300 -0.040 0.000 2.735 254 Y HA 0.081 4.632 4.550 0.000 0.000 0.354 254 Y C 0.843 176.717 175.900 -0.043 0.000 1.288 254 Y CA 0.070 58.160 58.100 -0.016 0.000 1.836 254 Y CB -0.391 38.084 38.460 0.025 0.000 1.920 254 Y HN 0.507 nan 8.280 nan 0.000 0.438 255 L N 2.013 123.143 121.223 -0.154 0.000 2.700 255 L HA -0.038 4.302 4.340 0.000 0.000 0.240 255 L C 1.279 178.035 176.870 -0.189 0.000 1.162 255 L CA 0.535 55.256 54.840 -0.199 0.000 0.874 255 L CB -0.419 41.357 42.059 -0.472 0.000 1.001 255 L HN 0.491 nan 8.230 nan 0.000 0.447 256 R N 0.417 120.790 120.500 -0.212 0.000 3.322 256 R HA -0.162 4.178 4.340 0.000 0.000 0.266 256 R C 0.586 176.416 176.300 -0.784 0.000 1.072 256 R CA 0.165 56.060 56.100 -0.341 0.000 0.715 256 R CB -1.446 28.751 30.300 -0.172 0.000 1.199 256 R HN 0.644 nan 8.270 nan 0.000 0.421 257 G N -1.018 107.388 108.800 -0.657 0.000 2.481 257 G HA2 -0.326 3.635 3.960 0.000 0.000 0.230 257 G HA3 -0.326 3.635 3.960 0.000 0.000 0.230 257 G C -0.119 174.405 174.900 -0.626 0.000 1.210 257 G CA 0.057 44.591 45.100 -0.943 0.000 0.936 257 G HN 0.654 nan 8.290 nan 0.000 0.583 258 T N 1.352 115.657 114.554 -0.415 0.000 2.792 258 T HA 0.475 4.825 4.350 0.000 0.000 0.286 258 T C 0.309 174.974 174.700 -0.058 0.000 0.970 258 T CA 1.264 63.286 62.100 -0.131 0.000 1.187 258 T CB -0.828 68.020 68.868 -0.034 0.000 0.915 258 T HN 1.704 nan 8.240 nan 0.000 0.529 259 H N 1.191 120.211 119.070 -0.084 0.000 2.851 259 H HA 0.616 5.172 4.556 0.000 0.000 0.372 259 H C 0.776 176.109 175.328 0.007 0.000 1.158 259 H CA -0.855 55.161 56.048 -0.054 0.000 1.159 259 H CB 1.305 31.024 29.762 -0.072 0.000 1.757 259 H HN 0.434 nan 8.280 nan 0.000 0.546 260 G N 1.265 110.117 108.800 0.085 0.000 3.088 260 G HA2 0.159 4.119 3.960 0.000 0.000 0.212 260 G HA3 0.159 4.119 3.960 0.000 0.000 0.212 260 G C -0.218 174.751 174.900 0.114 0.000 1.173 260 G CA 0.238 45.371 45.100 0.054 0.000 0.779 260 G HN 0.799 nan 8.290 nan 0.000 0.540 261 S N -0.748 115.101 115.700 0.249 0.000 2.718 261 S HA 0.729 5.199 4.470 0.000 0.000 0.300 261 S C -0.988 173.826 174.600 0.357 0.000 1.117 261 S CA -0.996 57.360 58.200 0.259 0.000 1.002 261 S CB 1.971 65.291 63.200 0.200 0.000 1.092 261 S HN 0.091 nan 8.310 nan 0.000 0.542 262 F N 1.497 121.560 119.950 0.188 0.000 2.404 262 F HA 0.575 5.102 4.527 0.000 0.000 0.339 262 F C 0.988 177.040 175.800 0.421 0.000 1.105 262 F CA -0.139 58.001 58.000 0.233 0.000 1.087 262 F CB 0.806 39.908 39.000 0.170 0.000 1.143 262 F HN 1.118 nan 8.300 nan 0.000 0.491 263 A N 3.976 126.549 122.820 -0.413 0.000 2.767 263 A HA -0.358 3.962 4.320 0.000 0.000 0.282 263 A C 0.985 178.763 177.584 0.322 0.000 1.416 263 A CA 1.625 53.447 52.037 -0.358 0.000 0.932 263 A CB -2.585 15.490 19.000 -1.542 0.000 0.979 263 A HN 0.968 nan 8.150 nan 0.000 0.616 264 N N -0.096 118.795 118.700 0.319 0.000 2.238 264 N HA 0.344 5.084 4.740 0.000 0.000 0.222 264 N C 0.564 176.032 175.510 -0.070 0.000 1.133 264 N CA 0.829 53.982 53.050 0.171 0.000 0.854 264 N CB -0.424 38.113 38.487 0.083 0.000 1.041 264 N HN 0.686 nan 8.380 nan 0.000 0.510 265 G N 0.683 109.412 108.800 -0.119 0.000 2.568 265 G HA2 0.470 4.430 3.960 0.000 0.000 0.293 265 G HA3 0.470 4.430 3.960 0.000 0.000 0.293 265 G C 0.265 175.111 174.900 -0.091 0.000 1.347 265 G CA -0.977 43.986 45.100 -0.228 0.000 1.039 265 G HN 0.341 nan 8.290 nan 0.000 0.523 266 I N 0.217 120.742 120.570 -0.075 0.000 2.349 266 I HA 0.238 4.408 4.170 0.000 0.000 0.302 266 I C -0.759 175.462 176.117 0.174 0.000 1.180 266 I CA -0.573 60.718 61.300 -0.013 0.000 1.405 266 I CB -0.716 37.269 38.000 -0.025 0.000 1.474 266 I HN 0.002 nan 8.210 nan 0.000 0.632 267 N N 6.123 124.892 118.700 0.114 0.000 2.430 267 N HA 0.417 5.157 4.740 0.000 0.000 0.298 267 N C -1.424 174.318 175.510 0.386 0.000 1.130 267 N CA -0.369 52.849 53.050 0.279 0.000 0.894 267 N CB 2.413 41.067 38.487 0.278 0.000 1.209 267 N HN 0.718 nan 8.380 nan 0.000 0.503 268 W N 3.275 124.738 121.300 0.272 0.000 2.740 268 W HA 0.189 4.849 4.660 0.000 0.000 0.316 268 W C 0.755 177.336 176.519 0.103 0.000 1.020 268 W CA -0.609 56.863 57.345 0.212 0.000 1.278 268 W CB 0.790 30.379 29.460 0.215 0.000 1.224 268 W HN 0.664 nan 8.180 nan 0.000 0.393 269 K N 1.801 122.182 120.400 -0.031 0.000 1.998 269 K HA -0.268 4.053 4.320 0.000 0.000 0.228 269 K C 1.677 178.245 176.600 -0.054 0.000 1.053 269 K CA 3.239 59.376 56.287 -0.249 0.000 0.988 269 K CB -0.359 31.915 32.500 -0.377 0.000 0.735 269 K HN 0.383 nan 8.250 nan 0.000 0.448 270 S N -0.255 115.463 115.700 0.029 0.000 2.428 270 S HA -0.189 4.281 4.470 0.000 0.000 0.240 270 S C 1.764 176.481 174.600 0.195 0.000 1.036 270 S CA 1.317 59.585 58.200 0.114 0.000 1.009 270 S CB -0.528 62.780 63.200 0.181 0.000 0.803 270 S HN 0.650 nan 8.310 nan 0.000 0.486 271 G N 1.014 110.042 108.800 0.380 0.000 2.508 271 G HA2 0.055 4.015 3.960 0.000 0.000 0.212 271 G HA3 0.055 4.015 3.960 0.000 0.000 0.212 271 G C 1.211 176.188 174.900 0.130 0.000 1.206 271 G CA 0.178 45.460 45.100 0.304 0.000 0.822 271 G HN 0.328 nan 8.290 nan 0.000 0.550 272 K N 0.108 120.566 120.400 0.097 0.000 2.477 272 K HA 0.319 4.639 4.320 0.000 0.000 0.208 272 K C 0.965 177.505 176.600 -0.100 0.000 1.117 272 K CA 0.517 56.713 56.287 -0.151 0.000 1.039 272 K CB 1.706 33.959 32.500 -0.412 0.000 0.937 272 K HN 0.596 nan 8.250 nan 0.000 0.570 273 G N 1.200 109.943 108.800 -0.094 0.000 2.660 273 G HA2 -0.308 3.652 3.960 0.000 0.000 0.215 273 G HA3 -0.308 3.652 3.960 0.000 0.000 0.215 273 G C -0.057 174.743 174.900 -0.167 0.000 1.345 273 G CA -0.262 44.699 45.100 -0.232 0.000 0.877 273 G HN 0.074 nan 8.290 nan 0.000 0.549 274 Y N 0.975 121.278 120.300 0.004 0.000 2.482 274 Y HA 0.287 4.837 4.550 0.000 0.000 0.270 274 Y C 2.173 178.018 175.900 -0.092 0.000 1.152 274 Y CA 0.591 58.632 58.100 -0.099 0.000 1.292 274 Y CB 0.428 38.701 38.460 -0.313 0.000 1.070 274 Y HN 0.405 nan 8.280 nan 0.000 0.528 275 N N -0.796 117.917 118.700 0.023 0.000 2.416 275 N HA 0.037 4.777 4.740 0.000 0.000 0.267 275 N C -1.261 174.057 175.510 -0.319 0.000 1.294 275 N CA 0.101 52.936 53.050 -0.357 0.000 0.891 275 N CB 0.619 38.973 38.487 -0.223 0.000 1.238 275 N HN 0.231 nan 8.380 nan 0.000 0.508 276 Y N 1.487 121.713 120.300 -0.123 0.000 2.386 276 Y HA 0.286 4.836 4.550 0.000 0.000 0.334 276 Y C -0.848 175.057 175.900 0.009 0.000 1.002 276 Y CA -0.906 57.169 58.100 -0.041 0.000 1.068 276 Y CB 1.221 39.595 38.460 -0.144 0.000 1.203 276 Y HN -0.037 nan 8.280 nan 0.000 0.443 277 S N 5.023 120.526 115.700 -0.328 0.000 2.498 277 S HA 0.430 4.900 4.470 0.000 0.000 0.324 277 S C -1.034 173.403 174.600 -0.272 0.000 1.071 277 S CA -0.682 57.386 58.200 -0.220 0.000 1.113 277 S CB 0.090 63.149 63.200 -0.234 0.000 0.976 277 S HN 0.600 nan 8.310 nan 0.000 0.462 278 Y N 1.965 122.248 120.300 -0.028 0.000 2.861 278 Y HA -0.039 4.511 4.550 0.000 0.000 0.344 278 Y C 1.889 177.549 175.900 -0.401 0.000 1.272 278 Y CA 0.401 58.466 58.100 -0.059 0.000 1.502 278 Y CB 0.552 38.971 38.460 -0.068 0.000 1.333 278 Y HN 0.793 nan 8.280 nan 0.000 0.634 279 K N 0.499 120.641 120.400 -0.430 0.000 2.137 279 K HA 0.128 4.449 4.320 0.000 0.000 0.202 279 K C -0.744 175.695 176.600 -0.268 0.000 1.052 279 K CA 0.939 56.670 56.287 -0.926 0.000 0.961 279 K CB 0.252 31.977 32.500 -1.291 0.000 0.741 279 K HN 0.385 nan 8.250 nan 0.000 0.452 280 V N 0.458 120.271 119.914 -0.168 0.000 2.733 280 V HA 0.414 4.534 4.120 0.000 0.000 0.306 280 V C -1.416 174.572 176.094 -0.178 0.000 1.084 280 V CA -0.783 61.443 62.300 -0.124 0.000 0.905 280 V CB 1.700 33.432 31.823 -0.152 0.000 1.010 280 V HN 0.210 nan 8.190 nan 0.000 0.424 281 S N 4.001 119.607 115.700 -0.157 0.000 2.548 281 S HA 0.789 5.259 4.470 0.000 0.000 0.276 281 S C -1.333 173.150 174.600 -0.195 0.000 1.129 281 S CA -0.454 57.620 58.200 -0.210 0.000 0.931 281 S CB 1.997 65.100 63.200 -0.163 0.000 1.068 281 S HN 0.814 nan 8.310 nan 0.000 0.480 282 E N 2.885 122.944 120.200 -0.235 0.000 2.304 282 E HA 0.411 4.761 4.350 0.000 0.000 0.277 282 E C -1.283 175.106 176.600 -0.351 0.000 0.898 282 E CA -0.389 55.839 56.400 -0.286 0.000 0.764 282 E CB 2.047 31.589 29.700 -0.263 0.000 1.216 282 E HN 0.702 nan 8.360 nan 0.000 0.419 283 M N 3.257 122.545 119.600 -0.521 0.000 2.456 283 M HA 0.543 5.024 4.480 0.000 0.000 0.324 283 M C -0.596 175.118 176.300 -0.976 0.000 1.124 283 M CA -0.725 54.139 55.300 -0.728 0.000 0.959 283 M CB 1.819 33.927 32.600 -0.821 0.000 1.692 283 M HN 0.327 nan 8.290 nan 0.000 0.444 284 K N 0.793 120.831 120.400 -0.603 0.000 2.575 284 K HA 0.821 5.141 4.320 0.000 0.000 0.279 284 K C -1.532 175.156 176.600 0.146 0.000 0.969 284 K CA -1.004 55.146 56.287 -0.229 0.000 0.868 284 K CB 2.188 34.595 32.500 -0.155 0.000 1.457 284 K HN 0.614 nan 8.250 nan 0.000 0.426 285 V N -1.878 118.268 119.914 0.386 0.000 3.040 285 V HA 0.842 4.962 4.120 0.000 0.000 0.312 285 V C -1.069 175.199 176.094 0.289 0.000 1.115 285 V CA -0.917 61.635 62.300 0.421 0.000 0.998 285 V CB 1.938 33.945 31.823 0.307 0.000 1.042 285 V HN 1.030 nan 8.190 nan 0.000 0.433 286 R N 2.354 122.889 120.500 0.058 0.000 2.579 286 R HA 0.606 4.946 4.340 0.000 0.000 0.260 286 R C -3.212 172.980 176.300 -0.180 0.000 1.103 286 R CA -1.222 54.710 56.100 -0.280 0.000 0.942 286 R CB 2.756 32.449 30.300 -1.011 0.000 1.251 286 R HN 0.645 nan 8.270 nan 0.000 0.450 287 P HA 0.242 nan 4.420 nan 0.000 0.271 287 P C -1.237 175.999 177.300 -0.106 0.000 1.233 287 P CA -0.199 62.846 63.100 -0.092 0.000 0.789 287 P CB 1.033 32.682 31.700 -0.086 0.000 0.951 288 A N 0.000 122.786 122.820 -0.057 0.000 2.254 288 A HA 0.000 4.320 4.320 0.000 0.000 0.244 288 A CA 0.000 52.008 52.037 -0.048 0.000 0.836 288 A CB 0.000 18.990 19.000 -0.016 0.000 0.831 288 A HN 0.000 nan 8.150 nan 0.000 0.486