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 3bpl_1_C DATA FIRST_RESID 34 DATA SEQUENCE PLPEVQcFVF NVEYMNcTWQ SSSEPQPTNL TLHYWYKNSD NDKVQKcSHY DATA SEQUENCE LFSEEITSGc QLQKKEIHLY QTFVVQLQDP REPRRQATQM LKLQNLVIPW DATA SEQUENCE APENLTLHKL SESQLELNWN NRFLNHcLEH LVQYRTDWDH SWTEQSVDYR DATA SEQUENCE HKFSLPSVDG QKRYTFRVRS RFNPLcGSAQ HWSEWSHPIH WGSN 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 34 P HA 0.000 nan 4.420 nan 0.000 0.216 34 P C 0.000 177.280 177.300 -0.033 0.000 1.155 34 P CA 0.000 63.085 63.100 -0.026 0.000 0.800 34 P CB 0.000 31.688 31.700 -0.020 0.000 0.726 35 L N -0.794 120.398 121.223 -0.053 0.000 2.331 35 L HA 0.949 5.286 4.340 -0.005 0.000 0.268 35 L C -2.132 174.693 176.870 -0.077 0.000 1.015 35 L CA -1.845 52.948 54.840 -0.078 0.000 0.807 35 L CB -1.138 40.844 42.059 -0.127 0.000 1.293 35 L HN 0.149 nan 8.230 nan 0.000 0.451 36 P HA 0.187 nan 4.420 nan 0.000 0.271 36 P C -1.035 176.231 177.300 -0.057 0.000 1.244 36 P CA -0.318 62.760 63.100 -0.035 0.000 0.793 36 P CB 0.332 32.045 31.700 0.023 0.000 0.984 37 E N -0.150 120.051 120.200 0.002 0.000 2.191 37 E HA 0.302 4.649 4.350 -0.005 0.000 0.278 37 E C -0.604 176.023 176.600 0.046 0.000 0.972 37 E CA -0.912 55.483 56.400 -0.008 0.000 0.804 37 E CB 1.392 31.088 29.700 -0.005 0.000 1.110 37 E HN 0.099 nan 8.360 nan 0.000 0.394 38 V N 2.615 122.540 119.914 0.019 0.000 2.811 38 V HA 0.023 4.140 4.120 -0.005 0.000 0.302 38 V C 0.208 176.323 176.094 0.035 0.000 1.063 38 V CA 0.088 62.444 62.300 0.093 0.000 1.088 38 V CB 0.965 32.814 31.823 0.043 0.000 0.982 38 V HN 0.707 nan 8.190 nan 0.000 0.485 39 Q N 2.719 122.552 119.800 0.055 0.000 2.891 39 Q HA 0.341 4.678 4.340 -0.005 0.000 0.242 39 Q C -1.166 174.742 176.000 -0.153 0.000 0.959 39 Q CA -0.402 55.359 55.803 -0.069 0.000 0.707 39 Q CB 1.134 29.904 28.738 0.053 0.000 1.283 39 Q HN 0.887 nan 8.270 nan 0.000 0.480 40 c N 2.685 121.126 118.600 -0.266 0.000 2.605 40 c HA 0.533 5.100 4.570 -0.005 0.000 0.404 40 c C -0.398 173.319 174.090 -0.621 0.000 1.284 40 c CA -0.082 56.086 56.329 -0.268 0.000 2.199 40 c CB -0.372 42.039 42.510 -0.165 0.000 2.647 40 c HN 0.704 nan 8.230 nan 0.000 0.604 41 F N 0.974 120.784 119.950 -0.234 0.000 2.787 41 F HA 0.320 4.844 4.527 -0.005 0.000 0.340 41 F C -0.175 175.186 175.800 -0.732 0.000 1.232 41 F CA -0.606 57.109 58.000 -0.474 0.000 1.051 41 F CB 1.003 39.693 39.000 -0.515 0.000 1.330 41 F HN 0.255 nan 8.300 nan 0.000 0.522 42 V N 4.444 124.040 119.914 -0.530 0.000 2.470 42 V HA 0.117 4.234 4.120 -0.005 0.000 0.276 42 V C -0.263 175.326 176.094 -0.840 0.000 1.040 42 V CA -0.057 61.886 62.300 -0.595 0.000 1.008 42 V CB 0.056 31.562 31.823 -0.529 0.000 0.990 42 V HN 0.415 nan 8.190 nan 0.000 0.477 43 F N 4.459 124.033 119.950 -0.627 0.000 2.334 43 F HA 0.407 4.931 4.527 -0.005 0.000 0.367 43 F C 1.254 176.500 175.800 -0.924 0.000 1.115 43 F CA -0.478 57.008 58.000 -0.858 0.000 1.116 43 F CB 0.247 38.621 39.000 -1.044 0.000 1.230 43 F HN 0.681 nan 8.300 nan 0.000 0.484 44 N N 2.201 120.436 118.700 -0.776 0.000 2.681 44 N HA -0.239 4.498 4.740 -0.005 0.000 0.250 44 N C 0.178 175.482 175.510 -0.343 0.000 1.133 44 N CA 0.852 53.508 53.050 -0.656 0.000 0.732 44 N CB -0.317 37.500 38.487 -1.118 0.000 1.107 44 N HN 0.529 nan 8.380 nan 0.000 0.559 45 V N -1.502 118.188 119.914 -0.373 0.000 4.935 45 V HA -0.317 3.800 4.120 -0.005 0.000 0.273 45 V C 1.245 177.268 176.094 -0.119 0.000 0.517 45 V CA 2.258 64.407 62.300 -0.251 0.000 0.745 45 V CB -1.794 29.923 31.823 -0.177 0.000 0.647 45 V HN 0.554 nan 8.190 nan 0.000 1.220 46 E N -0.987 119.154 120.200 -0.100 0.000 2.192 46 E HA 0.302 4.649 4.350 -0.005 0.000 0.196 46 E C 0.302 176.981 176.600 0.133 0.000 0.922 46 E CA 0.913 57.356 56.400 0.070 0.000 0.924 46 E CB 0.659 30.511 29.700 0.254 0.000 0.911 46 E HN 0.894 nan 8.360 nan 0.000 0.478 47 Y N -0.831 119.479 120.300 0.016 0.000 2.562 47 Y HA 0.586 5.133 4.550 -0.005 0.000 0.345 47 Y C -0.997 174.919 175.900 0.027 0.000 1.045 47 Y CA -1.440 56.666 58.100 0.011 0.000 1.028 47 Y CB 0.963 39.457 38.460 0.056 0.000 1.297 47 Y HN -0.181 nan 8.280 nan 0.000 0.463 48 M N 3.169 122.778 119.600 0.015 0.000 2.472 48 M HA 0.555 5.032 4.480 -0.005 0.000 0.331 48 M C -1.910 174.469 176.300 0.130 0.000 1.170 48 M CA -0.567 54.688 55.300 -0.075 0.000 1.009 48 M CB 1.465 33.926 32.600 -0.232 0.000 1.672 48 M HN 0.881 nan 8.290 nan 0.000 0.453 49 N N 2.632 121.428 118.700 0.161 0.000 2.354 49 N HA 0.480 5.217 4.740 -0.005 0.000 0.287 49 N C -1.974 173.608 175.510 0.120 0.000 1.016 49 N CA -0.314 52.868 53.050 0.221 0.000 0.871 49 N CB 1.803 40.530 38.487 0.400 0.000 1.299 49 N HN 0.631 nan 8.380 nan 0.000 0.482 50 c N 2.019 120.657 118.600 0.063 0.000 2.316 50 c HA 0.710 5.277 4.570 -0.005 0.000 0.324 50 c C 0.447 174.559 174.090 0.038 0.000 1.226 50 c CA -0.757 55.613 56.329 0.068 0.000 1.450 50 c CB -0.480 42.085 42.510 0.092 0.000 2.123 50 c HN 0.777 nan 8.230 nan 0.000 0.454 51 T N -0.449 114.133 114.554 0.047 0.000 2.883 51 T HA 0.929 5.276 4.350 -0.005 0.000 0.284 51 T C -1.017 173.762 174.700 0.131 0.000 1.041 51 T CA -0.593 61.431 62.100 -0.127 0.000 1.007 51 T CB 1.730 70.519 68.868 -0.131 0.000 1.220 51 T HN 0.967 nan 8.240 nan 0.000 0.552 52 W N -0.619 120.694 121.300 0.022 0.000 3.419 52 W HA 0.595 5.252 4.660 -0.005 0.000 0.298 52 W C -1.370 175.162 176.519 0.021 0.000 1.260 52 W CA -1.130 56.226 57.345 0.018 0.000 1.199 52 W CB 0.984 30.447 29.460 0.005 0.000 1.349 52 W HN 0.813 nan 8.180 nan 0.000 0.557 53 Q N 1.798 121.752 119.800 0.256 0.000 2.296 53 Q HA 0.329 4.666 4.340 -0.005 0.000 0.263 53 Q C 1.039 177.177 176.000 0.229 0.000 1.026 53 Q CA 0.840 56.740 55.803 0.163 0.000 0.912 53 Q CB 1.795 30.600 28.738 0.113 0.000 1.198 53 Q HN 0.611 nan 8.270 nan 0.000 0.407 54 S N 2.388 118.196 115.700 0.179 0.000 2.453 54 S HA -0.079 4.388 4.470 -0.005 0.000 0.231 54 S C 1.155 175.831 174.600 0.126 0.000 1.005 54 S CA 0.915 59.231 58.200 0.194 0.000 0.949 54 S CB -0.143 63.146 63.200 0.147 0.000 0.774 54 S HN 0.759 nan 8.310 nan 0.000 0.510 55 S N 0.255 116.011 115.700 0.093 0.000 2.851 55 S HA 0.224 4.691 4.470 -0.005 0.000 0.227 55 S C 0.880 175.517 174.600 0.062 0.000 0.958 55 S CA 0.093 58.333 58.200 0.067 0.000 0.990 55 S CB -0.146 63.085 63.200 0.052 0.000 0.790 55 S HN 0.318 nan 8.310 nan 0.000 0.509 56 S N 0.814 116.558 115.700 0.073 0.000 2.559 56 S HA 0.255 4.722 4.470 -0.005 0.000 0.226 56 S C 0.055 174.681 174.600 0.043 0.000 1.000 56 S CA -0.411 57.822 58.200 0.055 0.000 0.948 56 S CB 0.230 63.466 63.200 0.060 0.000 0.870 56 S HN 0.463 nan 8.310 nan 0.000 0.497 57 E N 2.403 122.632 120.200 0.049 0.000 2.231 57 E HA 0.250 4.597 4.350 -0.005 0.000 0.277 57 E C -1.780 174.838 176.600 0.030 0.000 0.999 57 E CA -2.153 54.269 56.400 0.036 0.000 0.827 57 E CB 0.825 30.551 29.700 0.044 0.000 1.101 57 E HN 0.010 nan 8.360 nan 0.000 0.393 58 P HA -0.089 nan 4.420 nan 0.000 0.239 58 P C -0.083 177.229 177.300 0.019 0.000 1.184 58 P CA 0.820 63.931 63.100 0.018 0.000 0.760 58 P CB 0.805 32.512 31.700 0.012 0.000 0.884 59 Q N -0.571 119.243 119.800 0.024 0.000 2.647 59 Q HA 0.414 4.751 4.340 -0.005 0.000 0.283 59 Q C -3.105 172.916 176.000 0.035 0.000 0.943 59 Q CA -1.698 54.120 55.803 0.025 0.000 0.813 59 Q CB 1.632 30.381 28.738 0.019 0.000 1.477 59 Q HN -0.234 nan 8.270 nan 0.000 0.393 60 P HA 0.284 nan 4.420 nan 0.000 0.271 60 P C -1.249 176.081 177.300 0.051 0.000 1.216 60 P CA 0.013 63.143 63.100 0.050 0.000 0.776 60 P CB 1.322 33.048 31.700 0.043 0.000 0.881 61 T N 1.270 115.866 114.554 0.071 0.000 2.718 61 T HA 0.362 4.709 4.350 -0.005 0.000 0.306 61 T C -1.755 173.002 174.700 0.095 0.000 1.485 61 T CA -0.773 61.366 62.100 0.064 0.000 0.997 61 T CB 0.583 69.476 68.868 0.042 0.000 1.504 61 T HN 0.164 nan 8.240 nan 0.000 0.497 62 N N 2.831 121.574 118.700 0.070 0.000 2.696 62 N HA 0.391 5.128 4.740 -0.005 0.000 0.246 62 N C -0.705 174.821 175.510 0.025 0.000 1.057 62 N CA -0.332 52.758 53.050 0.068 0.000 0.867 62 N CB 0.939 39.449 38.487 0.037 0.000 1.141 62 N HN 0.516 nan 8.380 nan 0.000 0.517 63 L N 1.372 122.627 121.223 0.053 0.000 2.455 63 L HA 0.169 4.506 4.340 -0.005 0.000 0.272 63 L C 1.269 178.155 176.870 0.025 0.000 1.174 63 L CA -0.020 54.797 54.840 -0.038 0.000 0.869 63 L CB 0.178 42.086 42.059 -0.251 0.000 1.130 63 L HN 0.397 nan 8.230 nan 0.000 0.474 64 T N 1.777 116.337 114.554 0.010 0.000 2.909 64 T HA 0.586 4.933 4.350 -0.005 0.000 0.286 64 T C -0.493 174.173 174.700 -0.057 0.000 1.002 64 T CA -0.805 61.342 62.100 0.078 0.000 1.074 64 T CB 1.788 70.676 68.868 0.033 0.000 0.984 64 T HN 0.439 nan 8.240 nan 0.000 0.495 65 L N 2.806 123.995 121.223 -0.056 0.000 2.341 65 L HA 0.531 4.868 4.340 -0.005 0.000 0.278 65 L C -0.836 175.827 176.870 -0.345 0.000 1.005 65 L CA -0.770 53.976 54.840 -0.156 0.000 0.818 65 L CB 1.048 43.127 42.059 0.033 0.000 1.259 65 L HN 0.787 nan 8.230 nan 0.000 0.418 66 H N 4.576 123.714 119.070 0.114 0.000 2.600 66 H HA 0.404 4.957 4.556 -0.005 0.000 0.357 66 H C -1.475 173.915 175.328 0.103 0.000 1.106 66 H CA -0.406 55.723 56.048 0.134 0.000 1.193 66 H CB 1.842 31.726 29.762 0.203 0.000 1.594 66 H HN 0.600 nan 8.280 nan 0.000 0.526 67 Y N 0.259 120.639 120.300 0.133 0.000 2.576 67 Y HA 0.631 5.178 4.550 -0.005 0.000 0.346 67 Y C -1.584 174.354 175.900 0.063 0.000 1.018 67 Y CA -1.446 56.518 58.100 -0.227 0.000 1.050 67 Y CB 1.686 39.977 38.460 -0.282 0.000 1.280 67 Y HN 0.755 nan 8.280 nan 0.000 0.474 68 W N 0.510 121.715 121.300 -0.158 0.000 3.275 68 W HA 0.661 5.318 4.660 -0.005 0.000 0.306 68 W C -2.806 173.615 176.519 -0.164 0.000 1.259 68 W CA -1.999 55.290 57.345 -0.093 0.000 1.194 68 W CB 0.435 29.848 29.460 -0.078 0.000 1.375 68 W HN 0.586 nan 8.180 nan 0.000 0.564 69 Y N 2.542 123.065 120.300 0.372 0.000 2.323 69 Y HA 0.437 4.984 4.550 -0.005 0.000 0.331 69 Y C 0.658 176.725 175.900 0.280 0.000 1.092 69 Y CA -0.661 57.605 58.100 0.277 0.000 1.150 69 Y CB 1.543 40.179 38.460 0.293 0.000 1.200 69 Y HN 0.346 nan 8.280 nan 0.000 0.472 70 K N 2.934 123.534 120.400 0.334 0.000 2.218 70 K HA 0.168 4.485 4.320 -0.005 0.000 0.276 70 K C 0.192 176.912 176.600 0.199 0.000 1.022 70 K CA -0.132 56.311 56.287 0.261 0.000 0.946 70 K CB 0.239 32.846 32.500 0.180 0.000 1.000 70 K HN 0.645 nan 8.250 nan 0.000 0.468 71 N N 1.396 120.187 118.700 0.152 0.000 2.701 71 N HA -0.233 4.504 4.740 -0.005 0.000 0.252 71 N C -1.097 174.467 175.510 0.091 0.000 1.002 71 N CA 1.429 54.540 53.050 0.101 0.000 0.758 71 N CB -1.304 37.231 38.487 0.079 0.000 0.937 71 N HN 0.693 nan 8.380 nan 0.000 0.538 72 S N -2.027 113.737 115.700 0.106 0.000 2.794 72 S HA 0.472 4.939 4.470 -0.005 0.000 0.299 72 S C -0.842 173.793 174.600 0.058 0.000 1.179 72 S CA -1.050 57.191 58.200 0.068 0.000 0.838 72 S CB 2.264 65.499 63.200 0.058 0.000 1.206 72 S HN -0.019 nan 8.310 nan 0.000 0.523 73 D N 1.543 121.952 120.400 0.015 0.000 2.443 73 D HA 0.232 4.869 4.640 -0.005 0.000 0.239 73 D C -0.092 176.233 176.300 0.042 0.000 1.136 73 D CA 1.148 55.156 54.000 0.013 0.000 0.879 73 D CB -0.091 40.696 40.800 -0.023 0.000 1.195 73 D HN 0.703 nan 8.370 nan 0.000 0.443 74 N N 1.540 120.281 118.700 0.068 0.000 2.643 74 N HA -0.156 4.581 4.740 -0.005 0.000 0.267 74 N C -0.525 175.098 175.510 0.189 0.000 1.158 74 N CA 0.280 53.401 53.050 0.118 0.000 0.684 74 N CB -0.706 37.860 38.487 0.132 0.000 0.879 74 N HN 0.364 nan 8.380 nan 0.000 0.553 75 D N 0.303 120.788 120.400 0.141 0.000 2.213 75 D HA -0.054 4.583 4.640 -0.005 0.000 0.205 75 D C 0.307 176.675 176.300 0.114 0.000 0.961 75 D CA 0.618 54.711 54.000 0.156 0.000 0.853 75 D CB 0.061 40.905 40.800 0.074 0.000 0.967 75 D HN 0.709 nan 8.370 nan 0.000 0.496 76 K N 2.082 122.517 120.400 0.059 0.000 2.513 76 K HA -0.018 4.299 4.320 -0.005 0.000 0.275 76 K C 0.381 176.994 176.600 0.021 0.000 1.025 76 K CA -0.268 56.020 56.287 0.003 0.000 1.125 76 K CB 0.259 32.768 32.500 0.015 0.000 0.843 76 K HN 0.038 nan 8.250 nan 0.000 0.486 77 V N 0.366 120.235 119.914 -0.075 0.000 2.843 77 V HA 0.058 4.176 4.120 -0.005 0.000 0.305 77 V C -0.188 175.873 176.094 -0.055 0.000 1.065 77 V CA -0.243 62.042 62.300 -0.025 0.000 1.116 77 V CB 0.883 32.610 31.823 -0.160 0.000 0.968 77 V HN 0.800 nan 8.190 nan 0.000 0.487 78 Q N 2.363 122.060 119.800 -0.171 0.000 2.399 78 Q HA 0.573 4.910 4.340 -0.005 0.000 0.276 78 Q C -1.076 174.819 176.000 -0.176 0.000 1.098 78 Q CA -0.810 54.789 55.803 -0.338 0.000 0.827 78 Q CB 2.736 30.911 28.738 -0.939 0.000 1.386 78 Q HN 0.839 nan 8.270 nan 0.000 0.443 79 K N 0.189 120.574 120.400 -0.026 0.000 2.123 79 K HA 0.352 4.669 4.320 -0.005 0.000 0.259 79 K C -0.389 176.251 176.600 0.065 0.000 0.960 79 K CA -0.568 55.769 56.287 0.084 0.000 0.872 79 K CB 1.715 34.301 32.500 0.143 0.000 1.079 79 K HN 0.581 nan 8.250 nan 0.000 0.440 80 c N 3.258 121.837 118.600 -0.036 0.000 2.667 80 c HA 0.004 4.571 4.570 -0.005 0.000 0.392 80 c C 1.703 175.705 174.090 -0.146 0.000 1.332 80 c CA -0.190 56.038 56.329 -0.167 0.000 1.594 80 c CB -1.693 40.400 42.510 -0.694 0.000 2.345 80 c HN 0.908 nan 8.230 nan 0.000 0.594 81 S N 2.958 118.684 115.700 0.042 0.000 2.607 81 S HA -0.023 4.444 4.470 -0.005 0.000 0.224 81 S C 0.290 174.983 174.600 0.156 0.000 0.969 81 S CA 0.580 58.844 58.200 0.107 0.000 0.927 81 S CB -0.334 62.946 63.200 0.133 0.000 0.772 81 S HN 0.971 nan 8.310 nan 0.000 0.533 82 H N 0.009 119.042 119.070 -0.062 0.000 3.059 82 H HA 0.419 4.972 4.556 -0.005 0.000 0.302 82 H C -1.555 173.721 175.328 -0.086 0.000 1.264 82 H CA -1.031 55.008 56.048 -0.016 0.000 1.615 82 H CB -0.321 29.437 29.762 -0.006 0.000 1.795 82 H HN 0.149 nan 8.280 nan 0.000 0.556 83 Y N 2.942 123.053 120.300 -0.315 0.000 2.326 83 Y HA 0.287 4.834 4.550 -0.005 0.000 0.333 83 Y C -0.129 175.397 175.900 -0.623 0.000 1.240 83 Y CA -0.076 57.772 58.100 -0.419 0.000 1.365 83 Y CB 0.619 38.842 38.460 -0.396 0.000 1.289 83 Y HN 0.454 nan 8.280 nan 0.000 0.548 84 L N 2.574 123.548 121.223 -0.415 0.000 2.334 84 L HA 0.479 4.816 4.340 -0.005 0.000 0.276 84 L C -1.150 175.416 176.870 -0.508 0.000 1.014 84 L CA -0.560 54.066 54.840 -0.358 0.000 0.815 84 L CB 0.902 42.794 42.059 -0.279 0.000 1.268 84 L HN 0.378 nan 8.230 nan 0.000 0.428 85 F N 0.539 120.430 119.950 -0.098 0.000 2.520 85 F HA 0.678 5.202 4.527 -0.005 0.000 0.322 85 F C -0.065 175.690 175.800 -0.076 0.000 1.103 85 F CA -0.551 57.403 58.000 -0.077 0.000 0.926 85 F CB 2.355 41.327 39.000 -0.047 0.000 1.154 85 F HN 0.391 nan 8.300 nan 0.000 0.453 86 S N 1.102 116.876 115.700 0.122 0.000 2.614 86 S HA 0.480 4.947 4.470 -0.005 0.000 0.288 86 S C -0.832 173.815 174.600 0.078 0.000 1.137 86 S CA -0.827 57.407 58.200 0.055 0.000 0.992 86 S CB 1.365 64.551 63.200 -0.023 0.000 1.026 86 S HN 0.774 nan 8.310 nan 0.000 0.486 87 E N 1.900 122.135 120.200 0.059 0.000 2.297 87 E HA -0.211 4.136 4.350 -0.005 0.000 0.228 87 E C -0.373 176.265 176.600 0.063 0.000 1.213 87 E CA 0.715 57.144 56.400 0.048 0.000 0.712 87 E CB -1.932 27.794 29.700 0.043 0.000 1.202 87 E HN 0.948 nan 8.360 nan 0.000 0.376 88 E N -1.529 118.708 120.200 0.061 0.000 2.539 88 E HA -0.252 4.095 4.350 -0.005 0.000 0.253 88 E C -0.023 176.658 176.600 0.135 0.000 1.145 88 E CA 1.058 57.470 56.400 0.020 0.000 0.738 88 E CB -0.574 29.105 29.700 -0.036 0.000 1.308 88 E HN 0.344 nan 8.360 nan 0.000 0.409 89 I N 0.056 120.801 120.570 0.291 0.000 2.934 89 I HA 0.142 4.309 4.170 -0.005 0.000 0.306 89 I C 0.969 177.290 176.117 0.340 0.000 1.110 89 I CA -0.666 60.830 61.300 0.326 0.000 1.019 89 I CB 1.664 39.774 38.000 0.183 0.000 1.227 89 I HN -0.041 nan 8.210 nan 0.000 0.434 90 T N -0.262 114.385 114.554 0.154 0.000 2.751 90 T HA 0.029 4.376 4.350 -0.005 0.000 0.279 90 T C 1.079 175.619 174.700 -0.267 0.000 0.941 90 T CA 0.023 61.999 62.100 -0.206 0.000 1.192 90 T CB 0.447 69.385 68.868 0.116 0.000 0.883 90 T HN 0.668 nan 8.240 nan 0.000 0.534 91 S N 2.971 118.347 115.700 -0.540 0.000 2.377 91 S HA 0.418 4.885 4.470 -0.005 0.000 0.223 91 S C 1.102 174.869 174.600 -1.390 0.000 1.030 91 S CA 0.792 58.567 58.200 -0.708 0.000 0.970 91 S CB -0.501 62.472 63.200 -0.377 0.000 0.830 91 S HN 1.268 nan 8.310 nan 0.000 0.473 92 G N -1.138 106.935 108.800 -1.211 0.000 2.348 92 G HA2 0.397 4.354 3.960 -0.005 0.000 0.296 92 G HA3 0.397 4.354 3.960 -0.005 0.000 0.296 92 G C -1.389 173.244 174.900 -0.445 0.000 1.258 92 G CA -0.025 44.348 45.100 -1.212 0.000 0.868 92 G HN 0.464 nan 8.290 nan 0.000 0.488 93 c N -0.919 117.566 118.600 -0.192 0.000 2.630 93 c HA 0.951 5.518 4.570 -0.005 0.000 0.346 93 c C -0.564 173.481 174.090 -0.076 0.000 1.245 93 c CA -0.263 55.973 56.329 -0.155 0.000 1.804 93 c CB 1.528 43.992 42.510 -0.077 0.000 2.279 93 c HN 1.050 nan 8.230 nan 0.000 0.498 94 Q N 2.505 122.281 119.800 -0.040 0.000 2.280 94 Q HA 0.658 4.995 4.340 -0.005 0.000 0.259 94 Q C -2.132 173.902 176.000 0.057 0.000 0.964 94 Q CA -0.464 55.383 55.803 0.073 0.000 0.844 94 Q CB 1.195 30.043 28.738 0.183 0.000 1.334 94 Q HN 0.684 nan 8.270 nan 0.000 0.423 95 L N 2.352 123.581 121.223 0.009 0.000 2.330 95 L HA 0.528 4.865 4.340 -0.005 0.000 0.271 95 L C -0.078 176.799 176.870 0.011 0.000 1.013 95 L CA -0.602 54.209 54.840 -0.047 0.000 0.816 95 L CB 1.712 43.628 42.059 -0.240 0.000 1.287 95 L HN 0.635 nan 8.230 nan 0.000 0.435 96 Q N 0.794 120.596 119.800 0.004 0.000 2.169 96 Q HA 0.274 4.611 4.340 -0.005 0.000 0.234 96 Q C 0.787 176.771 176.000 -0.026 0.000 0.980 96 Q CA -0.575 55.242 55.803 0.024 0.000 0.941 96 Q CB 0.800 29.546 28.738 0.014 0.000 1.199 96 Q HN 0.457 nan 8.270 nan 0.000 0.496 97 K N 0.976 121.369 120.400 -0.011 0.000 2.034 97 K HA -0.220 4.097 4.320 -0.005 0.000 0.214 97 K C 1.422 177.967 176.600 -0.092 0.000 1.051 97 K CA 1.869 58.124 56.287 -0.054 0.000 0.931 97 K CB 0.067 32.551 32.500 -0.026 0.000 0.715 97 K HN 0.403 nan 8.250 nan 0.000 0.446 98 K N 0.189 120.559 120.400 -0.049 0.000 2.228 98 K HA -0.208 4.109 4.320 -0.005 0.000 0.205 98 K C 1.774 178.308 176.600 -0.111 0.000 1.045 98 K CA 1.890 58.155 56.287 -0.036 0.000 0.931 98 K CB -0.087 32.422 32.500 0.015 0.000 0.727 98 K HN 0.402 nan 8.250 nan 0.000 0.458 99 E N 0.288 120.412 120.200 -0.127 0.000 2.400 99 E HA 0.093 4.440 4.350 -0.005 0.000 0.195 99 E C 0.224 176.625 176.600 -0.332 0.000 1.012 99 E CA -0.061 56.263 56.400 -0.127 0.000 0.875 99 E CB 0.307 29.999 29.700 -0.014 0.000 0.859 99 E HN 0.210 nan 8.360 nan 0.000 0.498 100 I N 2.437 122.774 120.570 -0.388 0.000 2.371 100 I HA 0.073 4.240 4.170 -0.005 0.000 0.290 100 I C -0.313 175.511 176.117 -0.488 0.000 1.028 100 I CA -0.138 60.927 61.300 -0.393 0.000 1.345 100 I CB 0.479 38.291 38.000 -0.314 0.000 1.407 100 I HN 0.043 nan 8.210 nan 0.000 0.501 101 H N 7.398 126.367 119.070 -0.169 0.000 2.866 101 H HA 0.412 4.965 4.556 -0.005 0.000 0.287 101 H C -0.278 174.923 175.328 -0.211 0.000 1.106 101 H CA -0.566 55.308 56.048 -0.290 0.000 1.396 101 H CB 0.944 30.282 29.762 -0.707 0.000 1.469 101 H HN 0.407 nan 8.280 nan 0.000 0.500 102 L N 2.056 123.189 121.223 -0.150 0.000 2.472 102 L HA 0.030 4.367 4.340 -0.005 0.000 0.260 102 L C 0.326 177.038 176.870 -0.262 0.000 1.209 102 L CA -0.441 54.157 54.840 -0.403 0.000 0.817 102 L CB 0.092 41.663 42.059 -0.814 0.000 1.106 102 L HN 0.621 nan 8.230 nan 0.000 0.479 103 Y N -0.611 119.701 120.300 0.020 0.000 3.477 103 Y HA -0.179 4.368 4.550 -0.005 0.000 0.216 103 Y C -0.014 175.904 175.900 0.029 0.000 1.296 103 Y CA 0.210 58.323 58.100 0.021 0.000 1.535 103 Y CB -2.037 36.428 38.460 0.007 0.000 1.482 103 Y HN 0.595 nan 8.280 nan 0.000 0.597 104 Q N 0.157 120.042 119.800 0.142 0.000 2.476 104 Q HA 0.356 4.693 4.340 -0.005 0.000 0.236 104 Q C -0.308 175.872 176.000 0.301 0.000 0.844 104 Q CA 0.054 55.964 55.803 0.177 0.000 0.972 104 Q CB 1.020 29.796 28.738 0.063 0.000 1.498 104 Q HN 0.296 nan 8.270 nan 0.000 0.454 105 T N 0.947 115.639 114.554 0.230 0.000 2.750 105 T HA 0.121 4.468 4.350 -0.005 0.000 0.277 105 T C -0.051 174.805 174.700 0.259 0.000 0.996 105 T CA 0.038 62.252 62.100 0.190 0.000 1.195 105 T CB -0.171 68.766 68.868 0.115 0.000 0.963 105 T HN 0.425 nan 8.240 nan 0.000 0.516 106 F N 3.951 123.875 119.950 -0.042 0.000 2.421 106 F HA 0.579 5.103 4.527 -0.005 0.000 0.337 106 F C -0.758 174.806 175.800 -0.393 0.000 1.105 106 F CA -1.123 56.699 58.000 -0.296 0.000 1.049 106 F CB 1.205 40.046 39.000 -0.264 0.000 1.139 106 F HN 0.447 nan 8.300 nan 0.000 0.479 107 V N 7.278 126.440 119.914 -1.252 0.000 2.409 107 V HA 0.353 4.470 4.120 -0.005 0.000 0.290 107 V C -0.516 174.601 176.094 -1.628 0.000 1.017 107 V CA -0.854 60.661 62.300 -1.309 0.000 0.841 107 V CB 1.164 32.190 31.823 -1.328 0.000 1.003 107 V HN 0.702 nan 8.190 nan 0.000 0.426 108 V N 2.261 121.495 119.914 -1.134 0.000 2.617 108 V HA 0.745 4.862 4.120 -0.005 0.000 0.298 108 V C -0.427 175.359 176.094 -0.514 0.000 1.048 108 V CA -0.526 61.314 62.300 -0.767 0.000 0.964 108 V CB 1.678 33.227 31.823 -0.457 0.000 1.004 108 V HN 0.947 nan 8.190 nan 0.000 0.466 109 Q N 2.411 122.056 119.800 -0.259 0.000 2.292 109 Q HA 0.566 4.903 4.340 -0.005 0.000 0.270 109 Q C -1.951 174.042 176.000 -0.013 0.000 1.024 109 Q CA -0.835 54.950 55.803 -0.030 0.000 0.768 109 Q CB 2.113 31.020 28.738 0.281 0.000 1.250 109 Q HN 0.876 nan 8.270 nan 0.000 0.447 110 L N 4.050 125.223 121.223 -0.084 0.000 2.297 110 L HA 0.375 4.712 4.340 -0.005 0.000 0.277 110 L C -0.674 176.133 176.870 -0.106 0.000 1.040 110 L CA -0.011 54.717 54.840 -0.187 0.000 0.867 110 L CB 1.210 43.077 42.059 -0.321 0.000 1.244 110 L HN 0.636 nan 8.230 nan 0.000 0.433 111 Q N 2.223 122.008 119.800 -0.026 0.000 2.205 111 Q HA 0.412 4.749 4.340 -0.005 0.000 0.249 111 Q C -1.190 174.796 176.000 -0.025 0.000 0.948 111 Q CA -0.330 55.492 55.803 0.031 0.000 0.895 111 Q CB 1.502 30.352 28.738 0.187 0.000 1.249 111 Q HN 0.511 nan 8.270 nan 0.000 0.458 112 D N 2.758 123.152 120.400 -0.011 0.000 2.481 112 D HA 0.306 4.943 4.640 -0.005 0.000 0.246 112 D C -1.994 174.311 176.300 0.009 0.000 1.109 112 D CA -2.165 51.825 54.000 -0.017 0.000 0.845 112 D CB 1.629 42.410 40.800 -0.031 0.000 1.160 112 D HN 0.353 nan 8.370 nan 0.000 0.534 113 P HA -0.133 nan 4.420 nan 0.000 0.218 113 P C 0.911 178.220 177.300 0.014 0.000 1.148 113 P CA 0.713 63.828 63.100 0.024 0.000 0.822 113 P CB 0.416 32.131 31.700 0.025 0.000 0.784 114 R N -0.165 120.340 120.500 0.008 0.000 2.339 114 R HA 0.074 4.411 4.340 -0.005 0.000 0.199 114 R C 0.244 176.545 176.300 0.002 0.000 1.018 114 R CA 0.584 56.688 56.100 0.005 0.000 1.036 114 R CB -0.074 30.229 30.300 0.005 0.000 0.899 114 R HN 0.354 nan 8.270 nan 0.000 0.473 115 E N -1.105 119.095 120.200 0.000 0.000 2.448 115 E HA 0.119 4.466 4.350 -0.005 0.000 0.288 115 E C -2.323 174.276 176.600 -0.002 0.000 0.936 115 E CA -1.532 54.866 56.400 -0.003 0.000 0.809 115 E CB 2.172 31.867 29.700 -0.008 0.000 1.408 115 E HN -0.166 nan 8.360 nan 0.000 0.393 116 P HA -0.075 nan 4.420 nan 0.000 0.229 116 P C 0.969 178.263 177.300 -0.010 0.000 1.160 116 P CA 0.685 63.782 63.100 -0.005 0.000 0.777 116 P CB 0.292 31.987 31.700 -0.009 0.000 0.814 117 R N -0.233 120.261 120.500 -0.011 0.000 2.334 117 R HA 0.136 4.473 4.340 -0.005 0.000 0.212 117 R C 0.819 177.111 176.300 -0.013 0.000 0.897 117 R CA -0.154 55.938 56.100 -0.013 0.000 1.056 117 R CB 0.223 30.515 30.300 -0.013 0.000 1.046 117 R HN -0.035 nan 8.270 nan 0.000 0.513 118 R N 1.745 122.237 120.500 -0.013 0.000 2.287 118 R HA 0.075 4.412 4.340 -0.005 0.000 0.327 118 R C -1.383 174.902 176.300 -0.024 0.000 1.109 118 R CA -0.315 55.774 56.100 -0.019 0.000 1.013 118 R CB 0.520 30.809 30.300 -0.020 0.000 1.126 118 R HN 0.092 nan 8.270 nan 0.000 0.503 119 Q N 2.419 122.205 119.800 -0.025 0.000 2.687 119 Q HA 0.646 4.983 4.340 -0.005 0.000 0.295 119 Q C -2.023 173.958 176.000 -0.031 0.000 0.920 119 Q CA -0.918 54.867 55.803 -0.030 0.000 0.766 119 Q CB 1.307 30.043 28.738 -0.003 0.000 1.467 119 Q HN 0.447 nan 8.270 nan 0.000 0.415 120 A N 0.349 123.142 122.820 -0.045 0.000 2.374 120 A HA 0.779 5.096 4.320 -0.005 0.000 0.305 120 A C -0.817 176.740 177.584 -0.044 0.000 1.053 120 A CA -0.343 51.667 52.037 -0.045 0.000 0.726 120 A CB 1.964 20.925 19.000 -0.064 0.000 1.229 120 A HN 0.725 nan 8.150 nan 0.000 0.431 121 T N 0.922 115.461 114.554 -0.024 0.000 2.907 121 T HA 0.624 4.971 4.350 -0.005 0.000 0.284 121 T C -0.488 174.152 174.700 -0.099 0.000 1.004 121 T CA -0.177 61.903 62.100 -0.034 0.000 1.063 121 T CB 0.779 69.689 68.868 0.070 0.000 0.992 121 T HN 0.783 nan 8.240 nan 0.000 0.483 122 Q N 3.388 123.070 119.800 -0.197 0.000 2.353 122 Q HA 0.524 4.861 4.340 -0.005 0.000 0.275 122 Q C -1.397 174.427 176.000 -0.294 0.000 1.029 122 Q CA -0.825 54.857 55.803 -0.201 0.000 0.848 122 Q CB 1.814 30.446 28.738 -0.176 0.000 1.390 122 Q HN 0.832 nan 8.270 nan 0.000 0.401 123 M N 3.053 122.528 119.600 -0.208 0.000 2.311 123 M HA 0.623 5.100 4.480 -0.005 0.000 0.325 123 M C -1.742 174.481 176.300 -0.128 0.000 1.061 123 M CA -0.808 54.365 55.300 -0.212 0.000 0.957 123 M CB 1.428 33.943 32.600 -0.140 0.000 1.646 123 M HN 0.442 nan 8.290 nan 0.000 0.434 124 L N 2.188 123.360 121.223 -0.085 0.000 2.323 124 L HA 0.610 4.947 4.340 -0.005 0.000 0.265 124 L C -0.277 176.603 176.870 0.017 0.000 1.012 124 L CA -0.917 53.909 54.840 -0.024 0.000 0.820 124 L CB 2.364 44.433 42.059 0.017 0.000 1.334 124 L HN 0.762 nan 8.230 nan 0.000 0.427 125 K N 1.856 122.234 120.400 -0.036 0.000 2.360 125 K HA 0.340 4.657 4.320 -0.005 0.000 0.235 125 K C 0.822 177.348 176.600 -0.124 0.000 1.077 125 K CA -0.241 56.018 56.287 -0.046 0.000 1.035 125 K CB 0.846 33.321 32.500 -0.042 0.000 1.623 125 K HN 0.536 nan 8.250 nan 0.000 0.462 126 L N 1.631 122.760 121.223 -0.156 0.000 2.051 126 L HA -0.366 3.971 4.340 -0.005 0.000 0.214 126 L C 2.490 179.153 176.870 -0.345 0.000 1.076 126 L CA 1.704 56.371 54.840 -0.288 0.000 0.758 126 L CB -0.661 41.181 42.059 -0.361 0.000 0.890 126 L HN 0.660 nan 8.230 nan 0.000 0.433 127 Q N -0.298 119.285 119.800 -0.362 0.000 2.268 127 Q HA -0.237 4.100 4.340 -0.005 0.000 0.210 127 Q C 1.144 177.037 176.000 -0.178 0.000 0.988 127 Q CA 1.943 57.526 55.803 -0.367 0.000 0.883 127 Q CB -0.510 28.002 28.738 -0.378 0.000 0.911 127 Q HN 0.518 nan 8.270 nan 0.000 0.430 128 N N 0.005 118.609 118.700 -0.160 0.000 2.322 128 N HA 0.164 4.901 4.740 -0.005 0.000 0.194 128 N C 0.452 175.861 175.510 -0.168 0.000 1.126 128 N CA 0.419 53.399 53.050 -0.117 0.000 0.845 128 N CB 0.574 39.002 38.487 -0.100 0.000 0.976 128 N HN 0.328 nan 8.380 nan 0.000 0.475 129 L N 0.026 121.103 121.223 -0.244 0.000 2.959 129 L HA 0.304 4.641 4.340 -0.005 0.000 0.259 129 L C -0.015 176.694 176.870 -0.269 0.000 1.185 129 L CA -0.112 54.594 54.840 -0.224 0.000 0.998 129 L CB 0.628 42.481 42.059 -0.343 0.000 1.337 129 L HN -0.215 nan 8.230 nan 0.000 0.555 130 V N 1.388 121.051 119.914 -0.418 0.000 2.811 130 V HA 0.157 4.274 4.120 -0.005 0.000 0.302 130 V C 0.218 176.045 176.094 -0.445 0.000 1.063 130 V CA 0.259 62.204 62.300 -0.592 0.000 1.088 130 V CB 1.742 32.926 31.823 -1.064 0.000 0.982 130 V HN 0.120 nan 8.190 nan 0.000 0.485 131 I N 5.427 125.686 120.570 -0.517 0.000 2.540 131 I HA 0.307 4.474 4.170 -0.005 0.000 0.280 131 I C -2.473 173.417 176.117 -0.379 0.000 1.083 131 I CA -1.601 59.468 61.300 -0.385 0.000 1.080 131 I CB 2.349 40.098 38.000 -0.419 0.000 1.205 131 I HN 0.479 nan 8.210 nan 0.000 0.459 132 P HA -0.019 nan 4.420 nan 0.000 0.272 132 P C -0.579 176.650 177.300 -0.117 0.000 1.230 132 P CA 0.008 62.969 63.100 -0.231 0.000 0.788 132 P CB 0.640 32.307 31.700 -0.055 0.000 0.949 133 W N 0.169 121.510 121.300 0.069 0.000 2.126 133 W HA 0.352 5.009 4.660 -0.005 0.000 0.346 133 W C 0.881 177.428 176.519 0.047 0.000 1.279 133 W CA -1.004 56.377 57.345 0.060 0.000 1.259 133 W CB 0.296 29.799 29.460 0.072 0.000 1.133 133 W HN 0.360 nan 8.180 nan 0.000 0.592 134 A N 3.472 126.481 122.820 0.315 0.000 2.511 134 A HA 0.265 4.582 4.320 -0.005 0.000 0.242 134 A C -2.165 175.509 177.584 0.150 0.000 1.069 134 A CA -1.109 51.013 52.037 0.142 0.000 0.763 134 A CB -0.560 18.462 19.000 0.036 0.000 1.001 134 A HN 0.317 nan 8.150 nan 0.000 0.498 135 P HA 0.167 nan 4.420 nan 0.000 0.268 135 P C -0.251 177.126 177.300 0.128 0.000 1.208 135 P CA 0.212 63.397 63.100 0.140 0.000 0.777 135 P CB 0.497 32.161 31.700 -0.060 0.000 0.875 136 E N 0.431 120.752 120.200 0.202 0.000 2.445 136 E HA 0.432 4.779 4.350 -0.005 0.000 0.273 136 E C -0.861 175.874 176.600 0.224 0.000 0.961 136 E CA -1.086 55.426 56.400 0.186 0.000 0.807 136 E CB 0.509 30.307 29.700 0.162 0.000 1.362 136 E HN 0.140 nan 8.360 nan 0.000 0.453 137 N N -0.501 118.318 118.700 0.197 0.000 2.738 137 N HA -0.156 4.581 4.740 -0.005 0.000 0.249 137 N C -1.349 174.288 175.510 0.212 0.000 1.047 137 N CA 0.416 53.578 53.050 0.186 0.000 0.707 137 N CB -1.443 37.146 38.487 0.171 0.000 0.937 137 N HN 0.409 nan 8.380 nan 0.000 0.545 138 L N 0.196 121.550 121.223 0.218 0.000 2.410 138 L HA 0.335 4.672 4.340 -0.005 0.000 0.273 138 L C 1.442 178.417 176.870 0.175 0.000 1.152 138 L CA 0.399 55.379 54.840 0.232 0.000 0.855 138 L CB 0.576 42.757 42.059 0.205 0.000 1.129 138 L HN 0.398 nan 8.230 nan 0.000 0.463 139 T N 1.291 115.930 114.554 0.141 0.000 2.940 139 T HA 0.825 5.172 4.350 -0.005 0.000 0.288 139 T C -0.569 174.134 174.700 0.005 0.000 1.045 139 T CA -0.860 61.300 62.100 0.100 0.000 1.018 139 T CB 1.298 70.230 68.868 0.106 0.000 1.151 139 T HN 0.362 nan 8.240 nan 0.000 0.529 140 L N 2.773 124.006 121.223 0.016 0.000 2.555 140 L HA 0.459 4.796 4.340 -0.005 0.000 0.264 140 L C -1.178 175.645 176.870 -0.079 0.000 0.972 140 L CA -0.769 53.982 54.840 -0.148 0.000 0.876 140 L CB 1.405 43.447 42.059 -0.028 0.000 1.216 140 L HN 1.060 nan 8.230 nan 0.000 0.415 141 H N 1.167 120.129 119.070 -0.181 0.000 2.834 141 H HA 0.618 5.171 4.556 -0.006 0.000 0.369 141 H C -1.211 173.961 175.328 -0.259 0.000 1.174 141 H CA -1.120 54.858 56.048 -0.117 0.000 1.165 141 H CB 1.261 31.010 29.762 -0.023 0.000 1.820 141 H HN 0.043 nan 8.280 nan 0.000 0.558 142 K N 1.442 121.903 120.400 0.102 0.000 2.258 142 K HA 0.151 4.468 4.320 -0.005 0.000 0.284 142 K C -0.010 176.659 176.600 0.115 0.000 1.051 142 K CA -0.460 55.840 56.287 0.021 0.000 0.923 142 K CB 1.818 34.375 32.500 0.094 0.000 1.046 142 K HN 0.583 nan 8.250 nan 0.000 0.474 143 L N 1.470 122.715 121.223 0.036 0.000 2.463 143 L HA 0.091 4.428 4.340 -0.005 0.000 0.219 143 L C 0.739 177.602 176.870 -0.012 0.000 1.088 143 L CA 0.789 55.645 54.840 0.027 0.000 0.849 143 L CB 0.298 42.352 42.059 -0.009 0.000 1.012 143 L HN 0.661 nan 8.230 nan 0.000 0.468 144 S N -2.460 113.227 115.700 -0.021 0.000 2.757 144 S HA 0.211 4.678 4.470 -0.005 0.000 0.285 144 S C 0.600 175.199 174.600 -0.002 0.000 1.196 144 S CA -0.329 57.861 58.200 -0.017 0.000 0.856 144 S CB 0.445 63.625 63.200 -0.033 0.000 1.212 144 S HN 0.175 nan 8.310 nan 0.000 0.516 145 E N 0.558 120.760 120.200 0.004 0.000 2.160 145 E HA -0.060 4.287 4.350 -0.005 0.000 0.195 145 E C 0.889 177.503 176.600 0.024 0.000 0.991 145 E CA 1.341 57.755 56.400 0.023 0.000 0.810 145 E CB -0.041 29.672 29.700 0.022 0.000 0.742 145 E HN 0.352 nan 8.360 nan 0.000 0.466 146 S N -0.504 115.190 115.700 -0.010 0.000 2.820 146 S HA 0.009 4.476 4.470 -0.005 0.000 0.265 146 S C -0.149 174.394 174.600 -0.094 0.000 1.043 146 S CA -0.410 57.773 58.200 -0.027 0.000 1.245 146 S CB 0.485 63.679 63.200 -0.009 0.000 1.187 146 S HN 0.025 nan 8.310 nan 0.000 0.673 147 Q N 2.417 122.154 119.800 -0.105 0.000 2.369 147 Q HA 0.428 4.765 4.340 -0.005 0.000 0.247 147 Q C -0.930 174.929 176.000 -0.234 0.000 1.083 147 Q CA -0.127 55.580 55.803 -0.161 0.000 0.905 147 Q CB 0.469 29.131 28.738 -0.127 0.000 1.305 147 Q HN 0.384 nan 8.270 nan 0.000 0.465 148 L N 4.113 125.132 121.223 -0.341 0.000 2.264 148 L HA 0.398 4.735 4.340 -0.005 0.000 0.287 148 L C -0.825 175.726 176.870 -0.531 0.000 1.039 148 L CA -0.034 54.496 54.840 -0.516 0.000 0.829 148 L CB 1.231 42.876 42.059 -0.691 0.000 1.211 148 L HN 0.662 nan 8.230 nan 0.000 0.427 149 E N 4.391 124.274 120.200 -0.529 0.000 2.174 149 E HA 0.327 4.674 4.350 -0.005 0.000 0.282 149 E C -1.315 174.947 176.600 -0.563 0.000 0.992 149 E CA -0.863 55.232 56.400 -0.507 0.000 0.803 149 E CB 1.307 30.742 29.700 -0.442 0.000 1.090 149 E HN 0.601 nan 8.360 nan 0.000 0.396 150 L N 5.049 126.049 121.223 -0.371 0.000 2.312 150 L HA 0.451 4.788 4.340 -0.005 0.000 0.281 150 L C -1.054 175.735 176.870 -0.135 0.000 1.070 150 L CA -0.146 54.555 54.840 -0.231 0.000 0.805 150 L CB 1.039 43.060 42.059 -0.064 0.000 1.174 150 L HN 0.550 nan 8.230 nan 0.000 0.434 151 N N 3.189 121.847 118.700 -0.070 0.000 2.509 151 N HA 0.693 5.430 4.740 -0.005 0.000 0.280 151 N C -1.757 173.867 175.510 0.189 0.000 1.306 151 N CA -0.083 52.881 53.050 -0.144 0.000 0.782 151 N CB 1.962 40.339 38.487 -0.184 0.000 1.493 151 N HN 0.719 nan 8.380 nan 0.000 0.498 152 W N -0.454 120.861 121.300 0.025 0.000 3.064 152 W HA 0.443 5.100 4.660 -0.004 0.000 0.328 152 W C -1.779 174.843 176.519 0.172 0.000 1.210 152 W CA -0.803 56.596 57.345 0.089 0.000 1.178 152 W CB 0.224 29.734 29.460 0.083 0.000 1.416 152 W HN 0.419 nan 8.180 nan 0.000 0.568 153 N N 1.564 120.529 118.700 0.442 0.000 2.381 153 N HA 0.560 5.297 4.740 -0.005 0.000 0.294 153 N C -1.211 174.544 175.510 0.408 0.000 1.216 153 N CA -0.668 52.590 53.050 0.347 0.000 0.803 153 N CB 1.888 40.519 38.487 0.241 0.000 1.372 153 N HN 0.642 nan 8.380 nan 0.000 0.500 154 N N -0.195 118.691 118.700 0.310 0.000 3.002 154 N HA 0.385 5.122 4.740 -0.005 0.000 0.331 154 N C -0.743 174.927 175.510 0.267 0.000 1.384 154 N CA -0.594 52.644 53.050 0.313 0.000 0.780 154 N CB 1.567 40.250 38.487 0.326 0.000 1.492 154 N HN 0.309 nan 8.380 nan 0.000 0.608 155 R N 1.197 121.866 120.500 0.282 0.000 2.423 155 R HA 0.218 4.555 4.340 -0.005 0.000 0.293 155 R C -0.335 176.169 176.300 0.340 0.000 1.196 155 R CA -0.449 55.842 56.100 0.319 0.000 1.262 155 R CB -0.696 29.857 30.300 0.422 0.000 1.116 155 R HN 0.741 nan 8.270 nan 0.000 0.566 156 F N 1.184 121.213 119.950 0.133 0.000 2.935 156 F HA -0.314 4.211 4.527 -0.004 0.000 0.317 156 F C -0.828 175.027 175.800 0.092 0.000 0.699 156 F CA 1.003 59.068 58.000 0.108 0.000 1.127 156 F CB -0.838 38.221 39.000 0.097 0.000 1.491 156 F HN 0.459 nan 8.300 nan 0.000 0.337 157 L N 0.402 121.581 121.223 -0.073 0.000 2.960 157 L HA 0.273 4.610 4.340 -0.005 0.000 0.274 157 L C 1.302 178.088 176.870 -0.141 0.000 1.327 157 L CA -0.227 54.498 54.840 -0.193 0.000 0.860 157 L CB 0.122 42.160 42.059 -0.035 0.000 1.239 157 L HN 0.013 nan 8.230 nan 0.000 0.551 158 N N 1.139 119.795 118.700 -0.073 0.000 2.036 158 N HA -0.224 4.513 4.740 -0.005 0.000 0.195 158 N C 1.926 177.431 175.510 -0.008 0.000 1.037 158 N CA 1.854 54.903 53.050 -0.003 0.000 0.855 158 N CB 0.065 38.564 38.487 0.019 0.000 1.033 158 N HN 0.544 nan 8.380 nan 0.000 0.423 159 H N -2.532 116.376 119.070 -0.269 0.000 2.539 159 H HA 0.272 4.825 4.556 -0.005 0.000 0.267 159 H C 0.787 175.749 175.328 -0.610 0.000 0.982 159 H CA 0.194 55.870 56.048 -0.621 0.000 1.146 159 H CB -0.741 28.688 29.762 -0.554 0.000 1.382 159 H HN 0.253 nan 8.280 nan 0.000 0.577 160 c N 1.105 119.287 118.600 -0.696 0.000 2.926 160 c HA 0.377 4.944 4.570 -0.005 0.000 0.272 160 c C 1.139 174.912 174.090 -0.529 0.000 1.249 160 c CA -0.430 55.475 56.329 -0.707 0.000 1.691 160 c CB -0.458 41.600 42.510 -0.753 0.000 1.983 160 c HN 0.318 nan 8.230 nan 0.000 0.615 161 L N 1.084 122.137 121.223 -0.283 0.000 2.375 161 L HA 0.495 4.832 4.340 -0.005 0.000 0.268 161 L C -0.105 176.650 176.870 -0.191 0.000 1.058 161 L CA 0.023 54.727 54.840 -0.227 0.000 0.803 161 L CB 1.033 43.009 42.059 -0.139 0.000 1.212 161 L HN 0.187 nan 8.230 nan 0.000 0.451 162 E N -0.224 119.765 120.200 -0.352 0.000 2.314 162 E HA 0.467 4.814 4.350 -0.005 0.000 0.272 162 E C -1.708 174.747 176.600 -0.241 0.000 0.884 162 E CA -0.714 55.603 56.400 -0.139 0.000 0.753 162 E CB 1.842 31.469 29.700 -0.122 0.000 1.213 162 E HN 0.551 nan 8.360 nan 0.000 0.432 163 H N 1.272 120.580 119.070 0.397 0.000 2.747 163 H HA 0.527 5.080 4.556 -0.005 0.000 0.371 163 H C -1.246 174.290 175.328 0.347 0.000 1.161 163 H CA -0.835 55.472 56.048 0.432 0.000 1.167 163 H CB 1.683 31.741 29.762 0.493 0.000 1.732 163 H HN 0.230 nan 8.280 nan 0.000 0.544 164 L N 2.455 123.827 121.223 0.249 0.000 2.372 164 L HA 0.476 4.813 4.340 -0.005 0.000 0.273 164 L C -1.447 175.440 176.870 0.027 0.000 0.989 164 L CA -0.566 54.276 54.840 0.004 0.000 0.841 164 L CB 0.997 42.754 42.059 -0.504 0.000 1.225 164 L HN 0.481 nan 8.230 nan 0.000 0.414 165 V N 4.760 124.682 119.914 0.012 0.000 2.567 165 V HA 0.539 4.656 4.120 -0.005 0.000 0.289 165 V C -0.127 175.898 176.094 -0.115 0.000 1.049 165 V CA -0.449 61.777 62.300 -0.124 0.000 0.969 165 V CB 1.589 33.195 31.823 -0.361 0.000 0.995 165 V HN 0.822 nan 8.190 nan 0.000 0.471 166 Q N 2.575 122.305 119.800 -0.117 0.000 2.305 166 Q HA 0.612 4.949 4.340 -0.005 0.000 0.271 166 Q C -1.902 174.222 176.000 0.206 0.000 1.046 166 Q CA -0.672 55.063 55.803 -0.112 0.000 0.798 166 Q CB 2.541 30.908 28.738 -0.618 0.000 1.286 166 Q HN 0.816 nan 8.270 nan 0.000 0.435 167 Y N 0.343 120.743 120.300 0.167 0.000 2.625 167 Y HA 0.815 5.362 4.550 -0.005 0.000 0.338 167 Y C -1.198 174.613 175.900 -0.147 0.000 1.123 167 Y CA -1.124 56.948 58.100 -0.047 0.000 1.046 167 Y CB 1.287 39.534 38.460 -0.356 0.000 1.299 167 Y HN 0.753 nan 8.280 nan 0.000 0.464 168 R N -0.664 119.658 120.500 -0.296 0.000 2.780 168 R HA 0.614 4.951 4.340 -0.005 0.000 0.280 168 R C -1.715 174.367 176.300 -0.364 0.000 1.016 168 R CA -0.538 55.320 56.100 -0.403 0.000 0.854 168 R CB 1.002 30.818 30.300 -0.806 0.000 1.293 168 R HN 0.986 nan 8.270 nan 0.000 0.483 169 T N -2.323 112.023 114.554 -0.347 0.000 2.944 169 T HA 0.286 4.633 4.350 -0.005 0.000 0.284 169 T C 0.172 174.641 174.700 -0.386 0.000 1.010 169 T CA -0.606 61.255 62.100 -0.398 0.000 1.025 169 T CB 1.429 70.118 68.868 -0.298 0.000 1.079 169 T HN 0.537 nan 8.240 nan 0.000 0.516 170 D N -0.162 119.966 120.400 -0.454 0.000 2.403 170 D HA 0.067 4.704 4.640 -0.005 0.000 0.227 170 D C 0.440 176.315 176.300 -0.708 0.000 0.995 170 D CA 0.926 54.567 54.000 -0.599 0.000 0.928 170 D CB -0.120 40.272 40.800 -0.680 0.000 0.887 170 D HN 0.689 nan 8.370 nan 0.000 0.529 171 W N 0.492 121.687 121.300 -0.175 0.000 2.915 171 W HA 0.148 4.805 4.660 -0.006 0.000 0.276 171 W C 0.299 176.781 176.519 -0.062 0.000 1.215 171 W CA -0.631 56.652 57.345 -0.103 0.000 1.514 171 W CB 0.486 29.901 29.460 -0.075 0.000 1.017 171 W HN -0.271 nan 8.180 nan 0.000 0.598 172 D N 0.403 120.820 120.400 0.030 0.000 2.424 172 D HA -0.039 4.598 4.640 -0.005 0.000 0.244 172 D C 0.418 176.691 176.300 -0.045 0.000 1.134 172 D CA 0.734 54.727 54.000 -0.011 0.000 0.881 172 D CB 1.097 41.794 40.800 -0.172 0.000 1.191 172 D HN 0.086 nan 8.370 nan 0.000 0.445 173 H N -0.659 118.355 119.070 -0.094 0.000 2.548 173 H HA 0.108 4.661 4.556 -0.005 0.000 0.265 173 H C 0.194 175.468 175.328 -0.091 0.000 0.969 173 H CA 0.181 56.181 56.048 -0.080 0.000 1.155 173 H CB 0.405 30.148 29.762 -0.032 0.000 1.394 173 H HN 0.276 nan 8.280 nan 0.000 0.570 174 S N -1.587 114.095 115.700 -0.030 0.000 2.537 174 S HA 0.296 4.763 4.470 -0.005 0.000 0.270 174 S C -1.095 173.438 174.600 -0.113 0.000 1.142 174 S CA -1.216 56.969 58.200 -0.024 0.000 0.870 174 S CB 0.998 64.223 63.200 0.042 0.000 1.112 174 S HN 0.166 nan 8.310 nan 0.000 0.466 175 W N 1.964 123.162 121.300 -0.170 0.000 2.126 175 W HA 0.499 5.155 4.660 -0.006 0.000 0.346 175 W C 1.099 177.457 176.519 -0.269 0.000 1.279 175 W CA 0.307 57.497 57.345 -0.258 0.000 1.259 175 W CB 0.618 29.891 29.460 -0.312 0.000 1.133 175 W HN 0.829 nan 8.180 nan 0.000 0.592 176 T N -0.676 113.779 114.554 -0.164 0.000 2.824 176 T HA 0.582 4.929 4.350 -0.005 0.000 0.282 176 T C -0.820 173.722 174.700 -0.264 0.000 0.993 176 T CA -1.056 60.887 62.100 -0.262 0.000 0.967 176 T CB 1.297 69.913 68.868 -0.420 0.000 0.960 176 T HN 0.523 nan 8.240 nan 0.000 0.441 177 E N 3.073 123.217 120.200 -0.093 0.000 2.199 177 E HA 0.600 4.947 4.350 -0.005 0.000 0.269 177 E C -0.967 175.672 176.600 0.064 0.000 0.899 177 E CA -1.182 55.201 56.400 -0.030 0.000 0.772 177 E CB 1.577 31.263 29.700 -0.023 0.000 1.155 177 E HN 0.470 nan 8.360 nan 0.000 0.408 178 Q N 1.305 121.174 119.800 0.114 0.000 2.377 178 Q HA 0.363 4.700 4.340 -0.005 0.000 0.271 178 Q C -0.942 175.181 176.000 0.205 0.000 1.077 178 Q CA -0.930 55.008 55.803 0.224 0.000 0.820 178 Q CB 2.250 31.267 28.738 0.465 0.000 1.347 178 Q HN 0.742 nan 8.270 nan 0.000 0.444 179 S N -0.247 115.590 115.700 0.228 0.000 2.422 179 S HA 0.537 5.004 4.470 -0.005 0.000 0.308 179 S C 0.223 175.000 174.600 0.295 0.000 1.097 179 S CA -0.739 57.611 58.200 0.251 0.000 1.099 179 S CB 0.669 64.005 63.200 0.227 0.000 0.976 179 S HN 0.323 nan 8.310 nan 0.000 0.471 180 V N 3.015 123.149 119.914 0.366 0.000 2.555 180 V HA 0.199 4.316 4.120 -0.005 0.000 0.286 180 V C 0.602 176.904 176.094 0.348 0.000 1.044 180 V CA -0.816 61.692 62.300 0.346 0.000 1.026 180 V CB -0.072 31.996 31.823 0.409 0.000 0.981 180 V HN 0.793 nan 8.190 nan 0.000 0.480 181 D N 1.927 122.476 120.400 0.248 0.000 2.300 181 D HA -0.052 4.585 4.640 -0.005 0.000 0.235 181 D C 0.420 176.916 176.300 0.327 0.000 1.338 181 D CA 0.244 54.391 54.000 0.244 0.000 0.903 181 D CB 0.183 41.076 40.800 0.155 0.000 1.180 181 D HN 0.817 nan 8.370 nan 0.000 0.485 182 Y N -0.359 120.083 120.300 0.238 0.000 2.547 182 Y HA 0.158 4.705 4.550 -0.004 0.000 0.338 182 Y C 0.049 176.082 175.900 0.221 0.000 1.239 182 Y CA -0.412 57.866 58.100 0.296 0.000 1.897 182 Y CB -0.489 38.058 38.460 0.146 0.000 1.808 182 Y HN -0.024 nan 8.280 nan 0.000 0.428 183 R N 3.093 123.575 120.500 -0.029 0.000 2.410 183 R HA 0.144 4.481 4.340 -0.005 0.000 0.288 183 R C -0.069 176.298 176.300 0.112 0.000 1.051 183 R CA -0.608 55.505 56.100 0.021 0.000 1.021 183 R CB 0.365 30.637 30.300 -0.047 0.000 1.032 183 R HN 0.657 nan 8.270 nan 0.000 0.481 184 H N 1.262 120.068 119.070 -0.439 0.000 2.499 184 H HA 0.302 4.855 4.556 -0.005 0.000 0.262 184 H C -0.777 173.723 175.328 -1.381 0.000 1.363 184 H CA -0.785 54.529 56.048 -1.223 0.000 1.072 184 H CB -0.138 28.863 29.762 -1.267 0.000 1.602 184 H HN 0.385 nan 8.280 nan 0.000 0.526 185 K N 1.494 121.415 120.400 -0.799 0.000 2.834 185 K HA 0.186 4.503 4.320 -0.005 0.000 0.259 185 K C -1.721 174.778 176.600 -0.170 0.000 1.158 185 K CA -0.509 55.457 56.287 -0.535 0.000 1.068 185 K CB 0.883 33.099 32.500 -0.474 0.000 1.324 185 K HN 0.146 nan 8.250 nan 0.000 0.552 186 F N 1.601 121.478 119.950 -0.122 0.000 2.375 186 F HA 0.567 5.092 4.527 -0.003 0.000 0.313 186 F C -0.198 175.518 175.800 -0.141 0.000 1.176 186 F CA 0.236 58.236 58.000 -0.001 0.000 1.142 186 F CB 1.631 40.742 39.000 0.186 0.000 1.275 186 F HN 0.307 nan 8.300 nan 0.000 0.544 187 S N 4.164 119.135 115.700 -1.215 0.000 2.616 187 S HA 0.351 4.818 4.470 -0.005 0.000 0.276 187 S C -1.453 172.567 174.600 -0.966 0.000 1.159 187 S CA -0.786 56.917 58.200 -0.828 0.000 1.000 187 S CB 0.356 63.251 63.200 -0.508 0.000 1.117 187 S HN 0.714 nan 8.310 nan 0.000 0.464 188 L N 7.121 127.974 121.223 -0.616 0.000 2.361 188 L HA 0.379 4.716 4.340 -0.005 0.000 0.278 188 L C -1.095 175.594 176.870 -0.301 0.000 1.113 188 L CA -1.664 52.936 54.840 -0.400 0.000 0.849 188 L CB 1.355 43.225 42.059 -0.314 0.000 1.155 188 L HN 0.602 nan 8.230 nan 0.000 0.452 189 P HA -0.050 nan 4.420 nan 0.000 0.227 189 P C 0.314 177.562 177.300 -0.087 0.000 1.161 189 P CA 0.416 63.429 63.100 -0.144 0.000 0.788 189 P CB 0.591 32.227 31.700 -0.106 0.000 0.822 190 S N 0.180 115.843 115.700 -0.061 0.000 2.774 190 S HA 0.449 4.916 4.470 -0.005 0.000 0.297 190 S C -0.806 173.796 174.600 0.003 0.000 1.143 190 S CA -0.560 57.637 58.200 -0.005 0.000 1.090 190 S CB 0.453 63.679 63.200 0.044 0.000 1.019 190 S HN -0.239 nan 8.310 nan 0.000 0.482 191 V N 4.053 123.967 119.914 -0.001 0.000 2.513 191 V HA 0.517 4.634 4.120 -0.005 0.000 0.299 191 V C -0.339 175.876 176.094 0.202 0.000 1.035 191 V CA -0.913 61.401 62.300 0.024 0.000 0.889 191 V CB 1.866 33.643 31.823 -0.076 0.000 0.988 191 V HN 0.810 nan 8.190 nan 0.000 0.440 192 D N 2.999 123.642 120.400 0.406 0.000 2.329 192 D HA 0.385 5.022 4.640 -0.005 0.000 0.232 192 D C 1.174 177.695 176.300 0.368 0.000 1.088 192 D CA 0.110 54.314 54.000 0.340 0.000 0.835 192 D CB 1.937 42.916 40.800 0.298 0.000 1.078 192 D HN 0.586 nan 8.370 nan 0.000 0.495 193 G N 3.142 112.094 108.800 0.254 0.000 2.450 193 G HA2 -0.265 3.692 3.960 -0.005 0.000 0.220 193 G HA3 -0.265 3.692 3.960 -0.005 0.000 0.220 193 G C 0.908 175.908 174.900 0.167 0.000 1.130 193 G CA 0.694 45.926 45.100 0.220 0.000 0.760 193 G HN 0.656 nan 8.290 nan 0.000 0.557 194 Q N -0.143 119.740 119.800 0.139 0.000 2.294 194 Q HA 0.324 4.661 4.340 -0.005 0.000 0.256 194 Q C -0.438 175.627 176.000 0.109 0.000 0.907 194 Q CA 0.106 55.971 55.803 0.104 0.000 0.954 194 Q CB 0.069 28.856 28.738 0.081 0.000 1.102 194 Q HN 0.053 nan 8.270 nan 0.000 0.429 195 K N 1.149 121.609 120.400 0.100 0.000 2.542 195 K HA 0.336 4.653 4.320 -0.005 0.000 0.259 195 K C -1.462 175.101 176.600 -0.062 0.000 0.932 195 K CA -0.596 55.685 56.287 -0.010 0.000 0.820 195 K CB 2.505 34.915 32.500 -0.149 0.000 1.345 195 K HN 0.160 nan 8.250 nan 0.000 0.432 196 R N 2.643 123.065 120.500 -0.129 0.000 2.254 196 R HA 0.289 4.626 4.340 -0.005 0.000 0.318 196 R C -1.016 175.204 176.300 -0.134 0.000 1.031 196 R CA -0.189 55.884 56.100 -0.045 0.000 0.905 196 R CB 0.420 30.676 30.300 -0.073 0.000 1.050 196 R HN 0.487 nan 8.270 nan 0.000 0.456 197 Y N 1.329 121.730 120.300 0.168 0.000 2.457 197 Y HA 0.356 4.904 4.550 -0.004 0.000 0.333 197 Y C 0.196 176.094 175.900 -0.003 0.000 1.119 197 Y CA -0.248 57.879 58.100 0.044 0.000 1.143 197 Y CB 2.583 41.155 38.460 0.186 0.000 1.230 197 Y HN 0.482 nan 8.280 nan 0.000 0.469 198 T N 3.387 117.831 114.554 -0.183 0.000 2.916 198 T HA 0.596 4.943 4.350 -0.005 0.000 0.298 198 T C -1.395 173.112 174.700 -0.322 0.000 1.031 198 T CA -0.765 61.201 62.100 -0.223 0.000 0.993 198 T CB 0.610 69.320 68.868 -0.263 0.000 1.045 198 T HN 0.272 nan 8.240 nan 0.000 0.454 199 F N 2.115 122.145 119.950 0.134 0.000 2.563 199 F HA 0.789 5.313 4.527 -0.005 0.000 0.316 199 F C 0.371 176.181 175.800 0.018 0.000 1.076 199 F CA -1.117 56.976 58.000 0.155 0.000 0.921 199 F CB 2.070 41.123 39.000 0.089 0.000 1.209 199 F HN 0.496 nan 8.300 nan 0.000 0.462 200 R N 0.396 120.927 120.500 0.050 0.000 2.663 200 R HA 0.883 5.220 4.340 -0.005 0.000 0.267 200 R C -2.171 174.037 176.300 -0.154 0.000 1.038 200 R CA -1.055 54.956 56.100 -0.148 0.000 0.886 200 R CB 1.975 32.025 30.300 -0.418 0.000 1.249 200 R HN 0.606 nan 8.270 nan 0.000 0.463 201 V N -1.301 118.574 119.914 -0.065 0.000 3.130 201 V HA 0.827 4.944 4.120 -0.005 0.000 0.310 201 V C -1.038 175.081 176.094 0.041 0.000 1.158 201 V CA -1.144 61.117 62.300 -0.066 0.000 1.029 201 V CB 2.180 33.581 31.823 -0.703 0.000 1.057 201 V HN 1.114 nan 8.190 nan 0.000 0.436 202 R N 0.933 121.394 120.500 -0.065 0.000 2.774 202 R HA 0.864 5.201 4.340 -0.005 0.000 0.272 202 R C -1.097 175.284 176.300 0.136 0.000 1.000 202 R CA -0.561 55.474 56.100 -0.109 0.000 0.906 202 R CB 1.996 31.990 30.300 -0.510 0.000 1.227 202 R HN 0.709 nan 8.270 nan 0.000 0.468 203 S N 0.282 116.098 115.700 0.194 0.000 2.648 203 S HA 0.647 5.114 4.470 -0.005 0.000 0.305 203 S C -0.933 173.698 174.600 0.051 0.000 1.094 203 S CA -0.961 57.314 58.200 0.124 0.000 0.983 203 S CB 1.747 64.990 63.200 0.072 0.000 1.101 203 S HN 0.612 nan 8.310 nan 0.000 0.514 204 R N 0.514 120.880 120.500 -0.223 0.000 2.604 204 R HA 0.386 4.723 4.340 -0.005 0.000 0.281 204 R C -1.841 174.278 176.300 -0.302 0.000 1.020 204 R CA -0.655 55.183 56.100 -0.437 0.000 0.899 204 R CB 0.847 30.438 30.300 -1.181 0.000 1.205 204 R HN 0.629 nan 8.270 nan 0.000 0.450 205 F N 4.908 124.642 119.950 -0.360 0.000 2.619 205 F HA 0.363 4.888 4.527 -0.004 0.000 0.350 205 F C -0.772 174.857 175.800 -0.285 0.000 1.259 205 F CA 0.238 58.063 58.000 -0.291 0.000 1.204 205 F CB -0.159 38.681 39.000 -0.267 0.000 1.556 205 F HN 0.647 nan 8.300 nan 0.000 0.650 206 N N 3.972 122.427 118.700 -0.407 0.000 3.043 206 N HA 0.356 5.093 4.740 -0.005 0.000 0.243 206 N C -2.704 172.642 175.510 -0.274 0.000 1.347 206 N CA -1.195 51.656 53.050 -0.331 0.000 0.896 206 N CB 1.913 40.228 38.487 -0.288 0.000 1.501 206 N HN -0.024 nan 8.380 nan 0.000 0.504 207 P HA 0.243 nan 4.420 nan 0.000 0.275 207 P C 0.539 177.738 177.300 -0.168 0.000 1.310 207 P CA 0.091 63.090 63.100 -0.168 0.000 0.904 207 P CB 0.704 32.343 31.700 -0.102 0.000 1.381 208 L N -0.757 120.336 121.223 -0.216 0.000 2.162 208 L HA 0.011 4.348 4.340 -0.005 0.000 0.205 208 L C 2.197 178.929 176.870 -0.228 0.000 1.086 208 L CA 1.299 56.022 54.840 -0.195 0.000 0.778 208 L CB -0.668 41.273 42.059 -0.196 0.000 0.928 208 L HN 0.033 nan 8.230 nan 0.000 0.446 209 c N -0.610 117.752 118.600 -0.395 0.000 2.590 209 c HA 0.473 5.040 4.570 -0.005 0.000 0.272 209 c C 1.157 175.206 174.090 -0.068 0.000 1.338 209 c CA 0.012 56.143 56.329 -0.329 0.000 1.746 209 c CB -0.366 41.736 42.510 -0.679 0.000 2.020 209 c HN 0.594 nan 8.230 nan 0.000 0.531 210 G N -0.721 107.962 108.800 -0.196 0.000 2.387 210 G HA2 0.403 4.360 3.960 -0.005 0.000 0.294 210 G HA3 0.403 4.360 3.960 -0.005 0.000 0.294 210 G C -1.141 173.748 174.900 -0.019 0.000 1.509 210 G CA -0.229 44.919 45.100 0.081 0.000 0.806 210 G HN -0.067 nan 8.290 nan 0.000 0.546 211 S N 0.453 116.147 115.700 -0.009 0.000 3.315 211 S HA 0.564 5.031 4.470 -0.005 0.000 0.195 211 S C 0.604 175.152 174.600 -0.086 0.000 1.394 211 S CA 0.125 58.285 58.200 -0.067 0.000 0.983 211 S CB 0.397 63.557 63.200 -0.066 0.000 1.370 211 S HN 1.193 nan 8.310 nan 0.000 0.491 212 A N 1.719 124.492 122.820 -0.078 0.000 2.309 212 A HA 0.329 4.646 4.320 -0.005 0.000 0.290 212 A C 1.127 178.562 177.584 -0.248 0.000 1.206 212 A CA -0.435 51.522 52.037 -0.135 0.000 0.850 212 A CB 0.378 19.330 19.000 -0.080 0.000 1.118 212 A HN 0.650 nan 8.150 nan 0.000 0.523 213 Q N 0.668 120.289 119.800 -0.300 0.000 2.079 213 Q HA -0.092 4.245 4.340 -0.005 0.000 0.200 213 Q C -0.087 175.678 176.000 -0.391 0.000 0.974 213 Q CA 0.982 56.564 55.803 -0.368 0.000 0.840 213 Q CB -0.095 28.387 28.738 -0.426 0.000 0.898 213 Q HN 0.859 nan 8.270 nan 0.000 0.430 214 H N -0.995 117.961 119.070 -0.190 0.000 2.610 214 H HA 0.025 4.578 4.556 -0.005 0.000 0.336 214 H C -0.440 174.715 175.328 -0.289 0.000 1.087 214 H CA -0.195 55.737 56.048 -0.193 0.000 1.405 214 H CB -0.015 29.636 29.762 -0.185 0.000 1.460 214 H HN 0.125 nan 8.280 nan 0.000 0.538 215 W N 1.114 122.380 121.300 -0.056 0.000 2.030 215 W HA 0.213 4.870 4.660 -0.006 0.000 0.371 215 W C 0.855 177.263 176.519 -0.186 0.000 1.456 215 W CA -0.370 56.875 57.345 -0.166 0.000 1.570 215 W CB 0.333 29.621 29.460 -0.286 0.000 1.249 215 W HN 0.531 nan 8.180 nan 0.000 0.677 216 S N -0.039 115.715 115.700 0.089 0.000 2.730 216 S HA 0.352 4.819 4.470 -0.005 0.000 0.284 216 S C -0.228 174.312 174.600 -0.100 0.000 1.153 216 S CA -0.978 57.225 58.200 0.005 0.000 0.995 216 S CB 1.106 64.333 63.200 0.044 0.000 1.058 216 S HN 0.380 nan 8.310 nan 0.000 0.552 217 E N 0.316 120.483 120.200 -0.055 0.000 2.398 217 E HA 0.098 4.445 4.350 -0.005 0.000 0.263 217 E C -0.664 175.864 176.600 -0.119 0.000 1.046 217 E CA 0.017 56.351 56.400 -0.110 0.000 0.908 217 E CB 0.350 30.039 29.700 -0.019 0.000 0.963 217 E HN 0.685 nan 8.360 nan 0.000 0.431 218 W N 1.586 122.811 121.300 -0.124 0.000 2.231 218 W HA -0.077 4.580 4.660 -0.006 0.000 0.341 218 W C 1.346 177.751 176.519 -0.189 0.000 1.298 218 W CA -0.189 57.043 57.345 -0.189 0.000 1.266 218 W CB 0.305 29.615 29.460 -0.250 0.000 1.172 218 W HN 0.329 nan 8.180 nan 0.000 0.568 219 S N 2.981 118.745 115.700 0.107 0.000 2.593 219 S HA 0.134 4.601 4.470 -0.005 0.000 0.269 219 S C 0.123 174.704 174.600 -0.032 0.000 1.334 219 S CA -0.881 57.299 58.200 -0.034 0.000 1.015 219 S CB 0.419 63.607 63.200 -0.019 0.000 0.912 219 S HN 0.398 nan 8.310 nan 0.000 0.541 220 H N 2.056 121.165 119.070 0.066 0.000 3.038 220 H HA 0.172 4.725 4.556 -0.005 0.000 0.338 220 H C -1.954 173.399 175.328 0.042 0.000 1.041 220 H CA -0.717 55.364 56.048 0.055 0.000 1.394 220 H CB -0.581 29.220 29.762 0.064 0.000 1.357 220 H HN 0.537 nan 8.280 nan 0.000 0.600 221 P HA 0.196 nan 4.420 nan 0.000 0.274 221 P C -0.074 177.266 177.300 0.066 0.000 1.264 221 P CA -0.112 63.023 63.100 0.059 0.000 0.795 221 P CB 0.949 32.664 31.700 0.025 0.000 1.064 222 I N -1.105 119.449 120.570 -0.026 0.000 2.842 222 I HA 0.321 4.488 4.170 -0.005 0.000 0.297 222 I C -1.158 174.946 176.117 -0.022 0.000 1.380 222 I CA -0.654 60.692 61.300 0.077 0.000 1.018 222 I CB 1.481 39.600 38.000 0.199 0.000 1.311 222 I HN 0.359 nan 8.210 nan 0.000 0.439 223 H N 5.273 124.529 119.070 0.310 0.000 2.797 223 H HA 0.472 5.025 4.556 -0.005 0.000 0.362 223 H C -1.735 173.870 175.328 0.462 0.000 1.183 223 H CA -0.480 55.769 56.048 0.335 0.000 1.197 223 H CB 2.806 32.676 29.762 0.179 0.000 1.835 223 H HN 0.609 nan 8.280 nan 0.000 0.567 224 W N 0.454 121.987 121.300 0.387 0.000 3.372 224 W HA 0.359 5.016 4.660 -0.004 0.000 0.315 224 W C -0.114 176.570 176.519 0.275 0.000 1.223 224 W CA 0.393 57.920 57.345 0.305 0.000 1.202 224 W CB 1.708 31.365 29.460 0.328 0.000 1.367 224 W HN 0.956 nan 8.180 nan 0.000 0.531 225 G N 2.533 110.902 108.800 -0.719 0.000 2.682 225 G HA2 -0.018 3.939 3.960 -0.005 0.000 0.256 225 G HA3 -0.018 3.939 3.960 -0.005 0.000 0.256 225 G C -0.484 174.342 174.900 -0.123 0.000 1.333 225 G CA 0.412 45.245 45.100 -0.444 0.000 0.904 225 G HN 1.591 nan 8.290 nan 0.000 0.569 226 S N -0.814 114.853 115.700 -0.054 0.000 2.685 226 S HA 0.833 5.300 4.470 -0.005 0.000 0.282 226 S C -0.248 174.354 174.600 0.003 0.000 1.159 226 S CA 0.217 58.398 58.200 -0.033 0.000 0.833 226 S CB 2.366 65.532 63.200 -0.057 0.000 1.151 226 S HN 2.171 nan 8.310 nan 0.000 0.485 227 N N 0.000 118.695 118.700 -0.008 0.000 1.763 227 N HA 0.000 4.737 4.740 -0.005 0.000 0.220 227 N CA 0.000 53.067 53.050 0.028 0.000 0.885 227 N CB 0.000 38.526 38.487 0.065 0.000 1.341 227 N HN 0.000 nan 8.380 nan 0.000 0.667