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 3fcl_1_A DATA FIRST_RESID 83 DATA SEQUENCE EFFGESWKKH LSGEFGKPYF IKLMGFVAEE RKHYTVYPPP HQVFTWTQMC DATA SEQUENCE DIKDVKVVIL GQDPYHGPNQ AHGLCFSVQR PVPPPPSLEN IYKELSTDIE DATA SEQUENCE DFVHPGHGDL SGWAKQGVLL LNAVLTVRAH QANSHKERGW EQFTDAVVSW DATA SEQUENCE LNQNSNGLVF LLWGSYAQKK GSAIDRKRHH VLQTAHPSPL SVYRGFFGCR DATA SEQUENCE HFSKTNELLQ KSGKKPIDWK EL 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 83 E HA 0.000 nan 4.350 nan 0.000 0.291 83 E C 0.000 176.612 176.600 0.020 0.000 1.382 83 E CA 0.000 56.382 56.400 -0.030 0.000 0.976 83 E CB 0.000 29.625 29.700 -0.125 0.000 0.812 84 F N 0.078 120.079 119.950 0.085 0.000 2.502 84 F HA 0.323 4.863 4.527 0.021 0.000 0.298 84 F C 0.260 176.107 175.800 0.078 0.000 1.111 84 F CA 0.224 58.291 58.000 0.111 0.000 1.445 84 F CB 0.103 39.216 39.000 0.189 0.000 1.081 84 F HN 0.237 nan 8.300 nan 0.000 0.558 85 F N 1.739 121.547 119.950 -0.237 0.000 2.496 85 F HA 0.663 5.201 4.527 0.018 0.000 0.341 85 F C 0.762 176.447 175.800 -0.191 0.000 1.134 85 F CA -1.517 56.324 58.000 -0.265 0.000 0.968 85 F CB 0.948 39.669 39.000 -0.465 0.000 1.205 85 F HN 0.054 nan 8.300 nan 0.000 0.436 86 G N 3.846 112.535 108.800 -0.184 0.000 2.321 86 G HA2 -0.045 3.926 3.960 0.018 0.000 0.237 86 G HA3 -0.045 3.926 3.960 0.018 0.000 0.237 86 G C 0.638 175.682 174.900 0.240 0.000 1.282 86 G CA -0.092 45.025 45.100 0.028 0.000 0.886 86 G HN 0.821 nan 8.290 nan 0.000 0.528 87 E N 1.177 121.477 120.200 0.167 0.000 2.150 87 E HA -0.167 4.195 4.350 0.018 0.000 0.193 87 E C 2.696 179.366 176.600 0.117 0.000 0.985 87 E CA 1.670 58.149 56.400 0.131 0.000 0.814 87 E CB -0.058 29.674 29.700 0.052 0.000 0.752 87 E HN 0.544 nan 8.360 nan 0.000 0.466 88 S N -1.015 114.756 115.700 0.119 0.000 2.383 88 S HA -0.145 4.336 4.470 0.018 0.000 0.227 88 S C 1.861 176.423 174.600 -0.064 0.000 1.026 88 S CA 0.868 59.059 58.200 -0.015 0.000 0.981 88 S CB -0.856 62.308 63.200 -0.059 0.000 0.818 88 S HN 0.419 nan 8.310 nan 0.000 0.472 89 W N 2.134 123.445 121.300 0.019 0.000 2.381 89 W HA 0.234 4.907 4.660 0.022 0.000 0.301 89 W C 2.700 179.337 176.519 0.196 0.000 1.205 89 W CA 0.742 58.126 57.345 0.065 0.000 1.285 89 W CB -0.330 29.132 29.460 0.002 0.000 1.133 89 W HN 0.244 nan 8.180 nan 0.000 0.521 90 K N 1.314 122.043 120.400 0.549 0.000 2.063 90 K HA -0.260 4.071 4.320 0.018 0.000 0.208 90 K C 2.109 178.724 176.600 0.024 0.000 1.048 90 K CA 1.699 58.174 56.287 0.314 0.000 0.928 90 K CB -0.347 32.283 32.500 0.216 0.000 0.713 90 K HN 0.029 nan 8.250 nan 0.000 0.442 91 K N -0.311 120.043 120.400 -0.077 0.000 2.103 91 K HA -0.196 4.135 4.320 0.018 0.000 0.207 91 K C 1.713 178.101 176.600 -0.355 0.000 1.048 91 K CA 1.568 57.702 56.287 -0.255 0.000 0.930 91 K CB -0.031 32.245 32.500 -0.373 0.000 0.716 91 K HN 0.371 nan 8.250 nan 0.000 0.444 92 H N -0.732 118.210 119.070 -0.212 0.000 2.547 92 H HA 0.089 4.653 4.556 0.013 0.000 0.272 92 H C 1.582 176.722 175.328 -0.314 0.000 0.971 92 H CA 0.627 56.459 56.048 -0.360 0.000 1.245 92 H CB 0.469 29.640 29.762 -0.984 0.000 1.440 92 H HN 0.163 nan 8.280 nan 0.000 0.540 93 L N 0.772 121.911 121.223 -0.140 0.000 2.664 93 L HA 0.033 4.384 4.340 0.018 0.000 0.233 93 L C 2.229 178.698 176.870 -0.669 0.000 1.113 93 L CA 0.267 54.996 54.840 -0.184 0.000 0.896 93 L CB 0.134 42.279 42.059 0.143 0.000 1.163 93 L HN 0.117 nan 8.230 nan 0.000 0.497 94 S N -0.039 115.263 115.700 -0.664 0.000 2.419 94 S HA -0.143 4.338 4.470 0.018 0.000 0.235 94 S C 2.059 176.267 174.600 -0.653 0.000 1.019 94 S CA 1.090 58.744 58.200 -0.910 0.000 0.982 94 S CB -0.819 62.208 63.200 -0.289 0.000 0.789 94 S HN 0.434 nan 8.310 nan 0.000 0.490 95 G N 1.537 110.120 108.800 -0.362 0.000 2.479 95 G HA2 -0.142 3.829 3.960 0.018 0.000 0.220 95 G HA3 -0.142 3.829 3.960 0.018 0.000 0.220 95 G C 1.467 176.270 174.900 -0.161 0.000 1.115 95 G CA 0.686 45.679 45.100 -0.179 0.000 0.757 95 G HN 0.512 nan 8.290 nan 0.000 0.560 96 E N 0.312 120.337 120.200 -0.291 0.000 2.216 96 E HA 0.019 4.380 4.350 0.018 0.000 0.192 96 E C 2.124 178.580 176.600 -0.241 0.000 0.988 96 E CA 0.200 56.548 56.400 -0.087 0.000 0.834 96 E CB -0.356 29.437 29.700 0.154 0.000 0.772 96 E HN 0.669 nan 8.360 nan 0.000 0.479 97 F N 0.471 120.139 119.950 -0.471 0.000 2.234 97 F HA -0.046 4.497 4.527 0.026 0.000 0.299 97 F C 2.266 177.915 175.800 -0.251 0.000 1.087 97 F CA 0.645 58.191 58.000 -0.757 0.000 1.340 97 F CB -0.035 38.596 39.000 -0.615 0.000 1.031 97 F HN 0.101 nan 8.300 nan 0.000 0.500 98 G N 0.155 108.978 108.800 0.038 0.000 3.042 98 G HA2 0.025 3.997 3.960 0.018 0.000 0.212 98 G HA3 0.025 3.997 3.960 0.018 0.000 0.212 98 G C 0.403 175.345 174.900 0.070 0.000 1.166 98 G CA -0.311 44.824 45.100 0.059 0.000 0.767 98 G HN 0.102 nan 8.290 nan 0.000 0.546 99 K N 0.803 121.255 120.400 0.087 0.000 2.326 99 K HA 0.152 4.483 4.320 0.018 0.000 0.275 99 K C -1.539 175.139 176.600 0.130 0.000 1.018 99 K CA -1.500 54.880 56.287 0.155 0.000 0.962 99 K CB 1.318 34.012 32.500 0.324 0.000 0.953 99 K HN -0.155 nan 8.250 nan 0.000 0.475 100 P HA -0.243 nan 4.420 nan 0.000 0.216 100 P C 1.054 178.420 177.300 0.110 0.000 1.157 100 P CA 1.507 64.677 63.100 0.117 0.000 0.880 100 P CB -0.098 31.676 31.700 0.124 0.000 0.791 101 Y N -2.117 118.241 120.300 0.097 0.000 2.274 101 Y HA -0.124 4.435 4.550 0.015 0.000 0.290 101 Y C 2.097 178.035 175.900 0.062 0.000 1.145 101 Y CA 0.822 58.964 58.100 0.069 0.000 1.203 101 Y CB -1.554 36.961 38.460 0.092 0.000 0.984 101 Y HN -0.117 nan 8.280 nan 0.000 0.533 102 F N 0.747 120.078 119.950 -1.032 0.000 2.163 102 F HA -0.035 4.509 4.527 0.028 0.000 0.297 102 F C 1.989 177.553 175.800 -0.393 0.000 1.094 102 F CA 1.407 58.884 58.000 -0.873 0.000 1.290 102 F CB -0.328 38.245 39.000 -0.711 0.000 1.017 102 F HN 0.044 nan 8.300 nan 0.000 0.483 103 I N 0.551 121.073 120.570 -0.079 0.000 2.208 103 I HA -0.336 3.845 4.170 0.018 0.000 0.245 103 I C 2.498 178.526 176.117 -0.147 0.000 1.097 103 I CA 1.731 62.989 61.300 -0.070 0.000 1.363 103 I CB -0.670 37.333 38.000 0.005 0.000 1.051 103 I HN 0.079 nan 8.210 nan 0.000 0.413 104 K N 1.156 121.478 120.400 -0.129 0.000 2.032 104 K HA -0.248 4.083 4.320 0.018 0.000 0.209 104 K C 2.264 178.766 176.600 -0.164 0.000 1.048 104 K CA 1.688 57.915 56.287 -0.100 0.000 0.927 104 K CB -0.255 32.215 32.500 -0.050 0.000 0.712 104 K HN 0.148 nan 8.250 nan 0.000 0.441 105 L N 1.322 122.355 121.223 -0.317 0.000 1.989 105 L HA -0.216 4.135 4.340 0.018 0.000 0.211 105 L C 2.271 178.874 176.870 -0.444 0.000 1.071 105 L CA 1.828 56.387 54.840 -0.467 0.000 0.749 105 L CB -0.500 41.085 42.059 -0.790 0.000 0.890 105 L HN 0.288 nan 8.230 nan 0.000 0.431 106 M N -0.375 118.900 119.600 -0.541 0.000 2.106 106 M HA -0.145 4.346 4.480 0.018 0.000 0.259 106 M C 2.311 178.504 176.300 -0.179 0.000 1.068 106 M CA 1.756 56.839 55.300 -0.362 0.000 1.100 106 M CB -2.247 30.162 32.600 -0.319 0.000 1.351 106 M HN 0.480 nan 8.290 nan 0.000 0.404 107 G N -0.705 108.016 108.800 -0.132 0.000 2.418 107 G HA2 -0.255 3.716 3.960 0.018 0.000 0.217 107 G HA3 -0.255 3.716 3.960 0.018 0.000 0.217 107 G C 1.473 176.346 174.900 -0.045 0.000 1.158 107 G CA 0.597 45.657 45.100 -0.067 0.000 0.771 107 G HN 0.417 nan 8.290 nan 0.000 0.545 108 F N 1.394 121.241 119.950 -0.172 0.000 2.075 108 F HA -0.111 4.427 4.527 0.018 0.000 0.297 108 F C 2.684 178.380 175.800 -0.173 0.000 1.113 108 F CA 1.695 59.594 58.000 -0.169 0.000 1.218 108 F CB -0.384 38.482 39.000 -0.223 0.000 0.984 108 F HN 0.004 nan 8.300 nan 0.000 0.472 109 V N 0.767 120.580 119.914 -0.170 0.000 2.343 109 V HA -0.299 3.832 4.120 0.018 0.000 0.247 109 V C 2.784 178.776 176.094 -0.171 0.000 1.051 109 V CA 1.769 63.960 62.300 -0.181 0.000 1.036 109 V CB -1.684 30.162 31.823 0.039 0.000 0.654 109 V HN 0.518 nan 8.190 nan 0.000 0.451 110 A N -0.009 122.729 122.820 -0.137 0.000 1.908 110 A HA -0.280 4.051 4.320 0.018 0.000 0.218 110 A C 2.207 179.703 177.584 -0.147 0.000 1.181 110 A CA 2.182 54.150 52.037 -0.114 0.000 0.627 110 A CB -0.522 18.424 19.000 -0.090 0.000 0.818 110 A HN 0.556 nan 8.150 nan 0.000 0.445 111 E N 0.080 120.178 120.200 -0.170 0.000 2.072 111 E HA -0.158 4.203 4.350 0.018 0.000 0.191 111 E C 1.973 178.501 176.600 -0.119 0.000 0.985 111 E CA 1.433 57.750 56.400 -0.138 0.000 0.801 111 E CB -0.171 29.479 29.700 -0.084 0.000 0.750 111 E HN 0.575 nan 8.360 nan 0.000 0.452 112 E N 0.287 120.352 120.200 -0.225 0.000 2.077 112 E HA -0.171 4.190 4.350 0.018 0.000 0.193 112 E C 2.193 178.820 176.600 0.045 0.000 0.989 112 E CA 0.933 57.301 56.400 -0.055 0.000 0.800 112 E CB -0.201 29.345 29.700 -0.257 0.000 0.746 112 E HN 0.300 nan 8.360 nan 0.000 0.452 113 R N 0.709 121.177 120.500 -0.052 0.000 2.193 113 R HA -0.075 4.276 4.340 0.018 0.000 0.229 113 R C 2.245 178.467 176.300 -0.130 0.000 1.110 113 R CA 0.826 56.893 56.100 -0.056 0.000 0.988 113 R CB -0.050 30.216 30.300 -0.057 0.000 0.871 113 R HN 0.106 nan 8.270 nan 0.000 0.458 114 K N -0.603 119.645 120.400 -0.254 0.000 2.217 114 K HA -0.068 4.263 4.320 0.018 0.000 0.202 114 K C 1.343 177.617 176.600 -0.543 0.000 1.051 114 K CA 0.873 56.897 56.287 -0.437 0.000 0.952 114 K CB 0.127 32.255 32.500 -0.621 0.000 0.736 114 K HN 0.388 nan 8.250 nan 0.000 0.453 115 H N -1.931 117.023 119.070 -0.194 0.000 2.885 115 H HA 0.171 4.738 4.556 0.018 0.000 0.260 115 H C -0.119 174.802 175.328 -0.677 0.000 0.985 115 H CA 0.272 56.051 56.048 -0.449 0.000 1.210 115 H CB 0.549 29.955 29.762 -0.592 0.000 1.466 115 H HN 0.017 nan 8.280 nan 0.000 0.493 116 Y N 0.012 120.319 120.300 0.013 0.000 2.609 116 Y HA 0.304 4.865 4.550 0.018 0.000 0.342 116 Y C 0.270 176.116 175.900 -0.089 0.000 1.058 116 Y CA -1.053 57.032 58.100 -0.025 0.000 1.055 116 Y CB 1.172 39.621 38.460 -0.018 0.000 1.292 116 Y HN -0.285 nan 8.280 nan 0.000 0.476 117 T N 2.455 117.037 114.554 0.046 0.000 2.749 117 T HA 0.484 4.845 4.350 0.018 0.000 0.295 117 T C -0.597 173.893 174.700 -0.349 0.000 0.936 117 T CA -0.364 61.642 62.100 -0.156 0.000 1.060 117 T CB 0.050 68.800 68.868 -0.197 0.000 0.904 117 T HN 0.295 nan 8.240 nan 0.000 0.500 118 V N 4.669 124.398 119.914 -0.308 0.000 2.555 118 V HA 0.485 4.616 4.120 0.018 0.000 0.302 118 V C -1.052 174.873 176.094 -0.281 0.000 1.038 118 V CA -0.945 61.180 62.300 -0.291 0.000 0.887 118 V CB 1.283 33.088 31.823 -0.031 0.000 0.991 118 V HN 0.714 nan 8.190 nan 0.000 0.434 119 Y N 5.115 125.373 120.300 -0.069 0.000 2.446 119 Y HA 0.603 5.164 4.550 0.018 0.000 0.338 119 Y C -2.095 173.741 175.900 -0.106 0.000 1.055 119 Y CA -3.136 54.919 58.100 -0.074 0.000 1.101 119 Y CB 1.469 39.884 38.460 -0.074 0.000 1.221 119 Y HN 0.409 nan 8.280 nan 0.000 0.460 120 P HA 0.200 nan 4.420 nan 0.000 0.275 120 P C -2.673 174.667 177.300 0.066 0.000 1.266 120 P CA -1.629 61.515 63.100 0.074 0.000 0.793 120 P CB 0.194 31.861 31.700 -0.055 0.000 1.074 121 P HA 0.057 nan 4.420 nan 0.000 0.269 121 P C -1.808 175.505 177.300 0.021 0.000 1.217 121 P CA -0.732 62.426 63.100 0.096 0.000 0.783 121 P CB -1.065 30.755 31.700 0.200 0.000 0.898 122 P HA -0.207 nan 4.420 nan 0.000 0.217 122 P C 1.127 178.390 177.300 -0.061 0.000 1.148 122 P CA 1.654 64.738 63.100 -0.027 0.000 0.828 122 P CB -0.541 31.154 31.700 -0.008 0.000 0.783 123 H N -1.563 117.474 119.070 -0.055 0.000 2.547 123 H HA 0.184 4.750 4.556 0.018 0.000 0.266 123 H C 0.871 176.226 175.328 0.046 0.000 0.988 123 H CA 0.583 56.643 56.048 0.020 0.000 1.147 123 H CB -0.420 29.383 29.762 0.067 0.000 1.365 123 H HN 0.247 nan 8.280 nan 0.000 0.589 124 Q N 0.448 120.021 119.800 -0.378 0.000 2.149 124 Q HA 0.192 4.543 4.340 0.018 0.000 0.221 124 Q C 1.543 177.404 176.000 -0.232 0.000 0.807 124 Q CA -0.059 55.550 55.803 -0.323 0.000 1.000 124 Q CB 1.374 29.870 28.738 -0.403 0.000 1.157 124 Q HN 0.154 nan 8.270 nan 0.000 0.487 125 V N -0.109 119.641 119.914 -0.274 0.000 2.490 125 V HA -0.176 3.955 4.120 0.018 0.000 0.250 125 V C 0.953 176.706 176.094 -0.568 0.000 1.061 125 V CA 1.782 63.791 62.300 -0.485 0.000 1.064 125 V CB -0.227 31.197 31.823 -0.666 0.000 0.670 125 V HN 0.335 nan 8.190 nan 0.000 0.461 126 F N -0.770 119.092 119.950 -0.146 0.000 2.855 126 F HA 0.211 4.752 4.527 0.023 0.000 0.317 126 F C 1.760 177.091 175.800 -0.781 0.000 1.169 126 F CA -0.152 57.487 58.000 -0.602 0.000 1.299 126 F CB -0.314 38.372 39.000 -0.524 0.000 0.962 126 F HN -0.090 nan 8.300 nan 0.000 0.506 127 T N 0.454 114.834 114.554 -0.289 0.000 2.778 127 T HA -0.234 4.128 4.350 0.018 0.000 0.269 127 T C 1.924 176.463 174.700 -0.268 0.000 1.050 127 T CA 1.774 63.748 62.100 -0.209 0.000 1.137 127 T CB -0.297 68.502 68.868 -0.115 0.000 0.860 127 T HN 0.664 nan 8.240 nan 0.000 0.468 128 W N 2.453 123.598 121.300 -0.258 0.000 2.468 128 W HA -0.051 4.619 4.660 0.015 0.000 0.262 128 W C 1.568 177.678 176.519 -0.682 0.000 1.241 128 W CA 1.303 58.442 57.345 -0.343 0.000 1.232 128 W CB -1.628 27.652 29.460 -0.300 0.000 1.124 128 W HN 0.383 nan 8.180 nan 0.000 0.597 129 T N -2.030 111.700 114.554 -1.372 0.000 3.081 129 T HA 0.057 4.418 4.350 0.018 0.000 0.250 129 T C 1.535 175.776 174.700 -0.765 0.000 1.100 129 T CA 0.551 61.600 62.100 -1.752 0.000 1.038 129 T CB -0.133 67.577 68.868 -1.930 0.000 0.962 129 T HN 0.255 nan 8.240 nan 0.000 0.516 130 Q N -0.465 119.083 119.800 -0.420 0.000 2.384 130 Q HA 0.302 4.653 4.340 0.018 0.000 0.207 130 Q C 1.553 177.545 176.000 -0.014 0.000 0.904 130 Q CA 0.155 55.868 55.803 -0.151 0.000 0.933 130 Q CB 0.197 28.868 28.738 -0.111 0.000 1.077 130 Q HN 0.397 nan 8.270 nan 0.000 0.522 131 M N -0.469 119.138 119.600 0.012 0.000 2.486 131 M HA 0.106 4.597 4.480 0.018 0.000 0.264 131 M C 1.038 177.423 176.300 0.141 0.000 1.125 131 M CA 0.379 55.729 55.300 0.084 0.000 1.144 131 M CB -0.159 32.499 32.600 0.096 0.000 1.353 131 M HN 0.211 nan 8.290 nan 0.000 0.466 132 C N -2.298 117.134 119.300 0.220 0.000 3.288 132 C HA 0.574 5.045 4.460 0.018 0.000 0.318 132 C C -0.352 174.859 174.990 0.367 0.000 1.356 132 C CA -1.677 57.487 59.018 0.245 0.000 1.359 132 C CB 1.471 29.345 27.740 0.223 0.000 1.688 132 C HN 0.387 nan 8.230 nan 0.000 0.467 133 D N 0.432 120.959 120.400 0.212 0.000 2.414 133 D HA 0.055 4.706 4.640 0.018 0.000 0.242 133 D C 1.076 177.334 176.300 -0.071 0.000 1.129 133 D CA 0.157 54.217 54.000 0.100 0.000 0.885 133 D CB 0.954 41.776 40.800 0.037 0.000 1.198 133 D HN 0.720 nan 8.370 nan 0.000 0.437 134 I N 3.338 123.552 120.570 -0.593 0.000 2.315 134 I HA -0.274 3.907 4.170 0.018 0.000 0.251 134 I C 1.807 177.701 176.117 -0.371 0.000 1.125 134 I CA 1.142 61.799 61.300 -1.073 0.000 1.392 134 I CB 0.182 37.225 38.000 -1.594 0.000 1.065 134 I HN 0.251 nan 8.210 nan 0.000 0.424 135 K N 0.295 120.597 120.400 -0.164 0.000 2.365 135 K HA -0.081 4.250 4.320 0.018 0.000 0.199 135 K C 0.944 177.548 176.600 0.007 0.000 1.045 135 K CA 0.819 57.099 56.287 -0.012 0.000 0.962 135 K CB -0.373 32.145 32.500 0.029 0.000 0.759 135 K HN 0.419 nan 8.250 nan 0.000 0.469 136 D N 0.453 120.855 120.400 0.004 0.000 2.349 136 D HA 0.014 4.665 4.640 0.018 0.000 0.214 136 D C -0.044 176.287 176.300 0.051 0.000 1.063 136 D CA -0.016 54.005 54.000 0.036 0.000 0.847 136 D CB 0.415 41.246 40.800 0.053 0.000 0.933 136 D HN -0.198 nan 8.370 nan 0.000 0.513 137 V N 1.309 121.254 119.914 0.052 0.000 2.599 137 V HA -0.034 4.098 4.120 0.018 0.000 0.300 137 V C 1.429 177.533 176.094 0.016 0.000 1.034 137 V CA 0.769 63.110 62.300 0.068 0.000 1.115 137 V CB 1.402 33.279 31.823 0.090 0.000 0.934 137 V HN -0.017 nan 8.190 nan 0.000 0.485 138 K N 2.855 123.250 120.400 -0.008 0.000 2.462 138 K HA 0.348 4.679 4.320 0.018 0.000 0.201 138 K C -0.519 176.029 176.600 -0.086 0.000 1.268 138 K CA 0.236 56.502 56.287 -0.036 0.000 0.933 138 K CB 1.304 33.780 32.500 -0.040 0.000 1.162 138 K HN 0.488 nan 8.250 nan 0.000 0.527 139 V N 1.701 121.555 119.914 -0.101 0.000 2.760 139 V HA 0.354 4.485 4.120 0.018 0.000 0.309 139 V C -1.055 174.935 176.094 -0.174 0.000 1.077 139 V CA -0.971 61.248 62.300 -0.136 0.000 0.910 139 V CB 2.327 34.131 31.823 -0.031 0.000 1.008 139 V HN -0.234 nan 8.190 nan 0.000 0.424 140 V N 5.394 125.113 119.914 -0.325 0.000 2.443 140 V HA 0.527 4.658 4.120 0.018 0.000 0.293 140 V C -0.431 175.563 176.094 -0.166 0.000 1.021 140 V CA -0.325 61.815 62.300 -0.266 0.000 0.848 140 V CB 1.723 33.242 31.823 -0.506 0.000 0.998 140 V HN 0.699 nan 8.190 nan 0.000 0.424 141 I N 5.975 126.481 120.570 -0.107 0.000 2.328 141 I HA 0.406 4.587 4.170 0.018 0.000 0.287 141 I C -0.447 175.608 176.117 -0.104 0.000 1.012 141 I CA -0.362 60.814 61.300 -0.206 0.000 1.195 141 I CB 1.354 39.221 38.000 -0.221 0.000 1.350 141 I HN 0.350 nan 8.210 nan 0.000 0.464 142 L N 6.236 127.402 121.223 -0.096 0.000 2.276 142 L HA 0.577 4.928 4.340 0.018 0.000 0.286 142 L C 0.775 177.662 176.870 0.027 0.000 1.061 142 L CA -0.249 54.581 54.840 -0.017 0.000 0.807 142 L CB 1.211 43.295 42.059 0.042 0.000 1.177 142 L HN 0.664 nan 8.230 nan 0.000 0.429 143 G N 1.335 110.110 108.800 -0.041 0.000 2.887 143 G HA2 0.376 4.347 3.960 0.018 0.000 0.277 143 G HA3 0.376 4.347 3.960 0.018 0.000 0.277 143 G C -0.207 174.624 174.900 -0.116 0.000 1.346 143 G CA -0.197 44.831 45.100 -0.119 0.000 1.058 143 G HN 0.611 nan 8.290 nan 0.000 0.535 144 Q N -1.582 118.052 119.800 -0.276 0.000 2.596 144 Q HA 0.211 4.562 4.340 0.018 0.000 0.190 144 Q C -0.596 175.160 176.000 -0.408 0.000 0.905 144 Q CA 0.095 55.604 55.803 -0.490 0.000 0.846 144 Q CB 0.536 28.843 28.738 -0.718 0.000 1.117 144 Q HN 0.454 nan 8.270 nan 0.000 0.630 145 D N 0.685 120.857 120.400 -0.380 0.000 2.481 145 D HA 0.395 5.046 4.640 0.018 0.000 0.244 145 D C -2.620 173.478 176.300 -0.336 0.000 1.057 145 D CA -2.146 51.678 54.000 -0.293 0.000 0.848 145 D CB 1.935 42.606 40.800 -0.215 0.000 1.388 145 D HN 0.012 nan 8.370 nan 0.000 0.475 146 P HA 0.110 nan 4.420 nan 0.000 0.272 146 P C -0.682 176.488 177.300 -0.217 0.000 1.230 146 P CA -0.175 62.747 63.100 -0.296 0.000 0.788 146 P CB 0.219 31.801 31.700 -0.196 0.000 0.949 147 Y N 1.158 121.351 120.300 -0.177 0.000 2.805 147 Y HA -0.073 4.488 4.550 0.019 0.000 0.337 147 Y C 2.153 177.964 175.900 -0.148 0.000 1.252 147 Y CA 0.909 58.881 58.100 -0.213 0.000 1.515 147 Y CB -0.166 38.159 38.460 -0.225 0.000 1.305 147 Y HN 0.527 nan 8.280 nan 0.000 0.600 148 H N 0.466 119.600 119.070 0.106 0.000 2.594 148 H HA 0.358 4.925 4.556 0.018 0.000 0.279 148 H C 0.529 175.878 175.328 0.035 0.000 1.042 148 H CA 0.240 56.348 56.048 0.100 0.000 1.177 148 H CB 0.195 29.984 29.762 0.045 0.000 1.524 148 H HN 0.683 nan 8.280 nan 0.000 0.537 149 G N 2.068 110.769 108.800 -0.164 0.000 2.437 149 G HA2 0.375 4.346 3.960 0.018 0.000 0.319 149 G HA3 0.375 4.346 3.960 0.018 0.000 0.319 149 G C -2.776 171.851 174.900 -0.455 0.000 1.158 149 G CA -1.641 43.348 45.100 -0.186 0.000 0.899 149 G HN 0.012 nan 8.290 nan 0.000 0.502 150 P HA 0.026 nan 4.420 nan 0.000 0.261 150 P C 0.168 177.265 177.300 -0.338 0.000 1.173 150 P CA 0.517 63.434 63.100 -0.305 0.000 0.760 150 P CB 0.248 31.943 31.700 -0.008 0.000 0.783 151 N N -0.268 118.204 118.700 -0.379 0.000 2.909 151 N HA -0.241 4.510 4.740 0.018 0.000 0.242 151 N C 0.763 176.125 175.510 -0.246 0.000 0.975 151 N CA 0.947 53.856 53.050 -0.235 0.000 0.921 151 N CB -1.292 37.111 38.487 -0.140 0.000 1.112 151 N HN 0.574 nan 8.380 nan 0.000 0.581 152 Q N 0.318 119.916 119.800 -0.337 0.000 2.103 152 Q HA 0.330 4.681 4.340 0.018 0.000 0.193 152 Q C 0.811 176.777 176.000 -0.057 0.000 0.986 152 Q CA 0.815 56.455 55.803 -0.273 0.000 0.834 152 Q CB 0.192 28.689 28.738 -0.402 0.000 0.915 152 Q HN 0.397 nan 8.270 nan 0.000 0.483 153 A N 1.564 124.371 122.820 -0.022 0.000 2.488 153 A HA 0.068 4.399 4.320 0.018 0.000 0.249 153 A C -0.172 177.458 177.584 0.077 0.000 1.083 153 A CA 0.360 52.446 52.037 0.082 0.000 0.768 153 A CB -0.376 18.630 19.000 0.010 0.000 1.017 153 A HN 0.666 nan 8.150 nan 0.000 0.496 154 H N 0.015 119.058 119.070 -0.044 0.000 2.865 154 H HA 0.487 5.054 4.556 0.019 0.000 0.247 154 H C 0.738 176.021 175.328 -0.075 0.000 1.181 154 H CA 0.240 56.240 56.048 -0.080 0.000 0.975 154 H CB 0.025 29.745 29.762 -0.069 0.000 1.899 154 H HN 1.399 nan 8.280 nan 0.000 0.651 155 G N 0.687 109.326 108.800 -0.269 0.000 2.176 155 G HA2 -0.222 3.749 3.960 0.018 0.000 0.232 155 G HA3 -0.222 3.749 3.960 0.018 0.000 0.232 155 G C -0.314 174.498 174.900 -0.147 0.000 0.986 155 G CA 0.107 45.097 45.100 -0.183 0.000 0.643 155 G HN 0.360 nan 8.290 nan 0.000 0.522 156 L N 1.251 122.269 121.223 -0.340 0.000 2.356 156 L HA 0.482 4.833 4.340 0.018 0.000 0.277 156 L C 1.457 178.222 176.870 -0.175 0.000 0.996 156 L CA -1.081 53.639 54.840 -0.200 0.000 0.822 156 L CB 1.774 43.707 42.059 -0.209 0.000 1.256 156 L HN 0.474 nan 8.230 nan 0.000 0.413 157 C N 1.085 120.293 119.300 -0.154 0.000 2.611 157 C HA 0.265 4.736 4.460 0.018 0.000 0.416 157 C C 1.247 176.199 174.990 -0.064 0.000 1.366 157 C CA -0.235 58.609 59.018 -0.290 0.000 1.761 157 C CB -1.106 26.414 27.740 -0.367 0.000 2.619 157 C HN 0.962 nan 8.230 nan 0.000 0.606 158 F N 0.337 120.203 119.950 -0.139 0.000 2.590 158 F HA -0.217 4.321 4.527 0.018 0.000 0.471 158 F C 1.400 177.351 175.800 0.253 0.000 0.551 158 F CA 1.402 59.405 58.000 0.004 0.000 1.228 158 F CB -1.702 37.335 39.000 0.062 0.000 1.862 158 F HN 0.898 nan 8.300 nan 0.000 0.271 159 S N 0.419 116.320 115.700 0.335 0.000 2.584 159 S HA 0.655 5.136 4.470 0.018 0.000 0.273 159 S C -0.313 174.532 174.600 0.407 0.000 1.311 159 S CA 0.094 58.488 58.200 0.323 0.000 1.034 159 S CB 1.243 64.614 63.200 0.284 0.000 0.939 159 S HN 0.632 nan 8.310 nan 0.000 0.513 160 V N 2.986 123.044 119.914 0.240 0.000 2.760 160 V HA 0.580 4.711 4.120 0.018 0.000 0.309 160 V C -0.626 175.413 176.094 -0.090 0.000 1.077 160 V CA -1.060 61.278 62.300 0.063 0.000 0.910 160 V CB 1.291 33.048 31.823 -0.110 0.000 1.008 160 V HN 0.891 nan 8.190 nan 0.000 0.424 161 Q N 2.303 121.915 119.800 -0.313 0.000 2.417 161 Q HA 0.433 4.784 4.340 0.018 0.000 0.241 161 Q C -0.082 175.811 176.000 -0.179 0.000 1.008 161 Q CA -0.509 55.088 55.803 -0.344 0.000 0.901 161 Q CB 1.051 29.528 28.738 -0.434 0.000 1.259 161 Q HN 0.684 nan 8.270 nan 0.000 0.489 162 R N 1.843 122.240 120.500 -0.172 0.000 2.640 162 R HA 0.018 4.369 4.340 0.018 0.000 0.270 162 R C -1.623 174.621 176.300 -0.094 0.000 1.024 162 R CA -0.720 55.312 56.100 -0.114 0.000 1.085 162 R CB -0.075 30.139 30.300 -0.143 0.000 0.963 162 R HN 0.475 nan 8.270 nan 0.000 0.426 163 P HA 0.108 nan 4.420 nan 0.000 0.254 163 P C -0.520 176.763 177.300 -0.028 0.000 1.620 163 P CA -0.101 62.978 63.100 -0.034 0.000 1.050 163 P CB 0.423 32.107 31.700 -0.027 0.000 1.539 164 V N 2.756 122.639 119.914 -0.052 0.000 2.585 164 V HA 0.104 4.235 4.120 0.018 0.000 0.296 164 V C -1.930 174.144 176.094 -0.033 0.000 1.035 164 V CA -1.047 61.214 62.300 -0.066 0.000 1.084 164 V CB -0.055 31.697 31.823 -0.118 0.000 0.953 164 V HN 0.138 nan 8.190 nan 0.000 0.483 165 P HA 0.243 nan 4.420 nan 0.000 0.271 165 P C -2.635 174.660 177.300 -0.008 0.000 1.216 165 P CA -1.483 61.621 63.100 0.007 0.000 0.776 165 P CB -0.130 31.569 31.700 -0.002 0.000 0.881 166 P HA 0.097 nan 4.420 nan 0.000 0.263 166 P C -2.266 175.028 177.300 -0.010 0.000 1.195 166 P CA -0.560 62.562 63.100 0.036 0.000 0.762 166 P CB -0.812 30.973 31.700 0.142 0.000 0.799 167 P HA 0.045 nan 4.420 nan 0.000 0.271 167 P C -1.771 175.548 177.300 0.033 0.000 1.244 167 P CA -1.114 61.956 63.100 -0.049 0.000 0.793 167 P CB -0.523 31.111 31.700 -0.112 0.000 0.984 168 P HA -0.184 nan 4.420 nan 0.000 0.216 168 P C 1.438 178.746 177.300 0.012 0.000 1.153 168 P CA 1.817 64.942 63.100 0.042 0.000 0.858 168 P CB -0.234 31.493 31.700 0.045 0.000 0.789 169 S N -0.665 115.065 115.700 0.050 0.000 2.359 169 S HA -0.171 4.310 4.470 0.018 0.000 0.224 169 S C 1.767 176.274 174.600 -0.156 0.000 1.035 169 S CA 1.183 59.365 58.200 -0.031 0.000 1.018 169 S CB -1.136 62.186 63.200 0.203 0.000 0.876 169 S HN 0.068 nan 8.310 nan 0.000 0.448 170 L N 2.047 123.242 121.223 -0.046 0.000 2.109 170 L HA 0.010 4.361 4.340 0.018 0.000 0.207 170 L C 2.154 178.840 176.870 -0.307 0.000 1.086 170 L CA 1.679 56.386 54.840 -0.221 0.000 0.760 170 L CB -0.690 41.277 42.059 -0.154 0.000 0.910 170 L HN 0.098 nan 8.230 nan 0.000 0.437 171 E N -0.013 120.142 120.200 -0.076 0.000 2.118 171 E HA -0.207 4.155 4.350 0.018 0.000 0.195 171 E C 1.918 178.578 176.600 0.099 0.000 0.992 171 E CA 1.161 57.614 56.400 0.088 0.000 0.804 171 E CB -0.412 29.375 29.700 0.144 0.000 0.741 171 E HN 0.571 nan 8.360 nan 0.000 0.458 172 N N 0.768 119.471 118.700 0.006 0.000 2.188 172 N HA -0.078 4.673 4.740 0.018 0.000 0.184 172 N C 2.082 177.644 175.510 0.086 0.000 1.018 172 N CA 0.593 53.672 53.050 0.047 0.000 0.858 172 N CB -0.303 38.015 38.487 -0.281 0.000 0.989 172 N HN 0.207 nan 8.380 nan 0.000 0.426 173 I N 0.198 120.681 120.570 -0.144 0.000 2.127 173 I HA -0.310 3.871 4.170 0.018 0.000 0.241 173 I C 1.760 177.852 176.117 -0.041 0.000 1.075 173 I CA 1.166 62.440 61.300 -0.043 0.000 1.334 173 I CB -0.330 37.557 38.000 -0.188 0.000 1.040 173 I HN 0.065 nan 8.210 nan 0.000 0.405 174 Y N 0.955 121.205 120.300 -0.083 0.000 2.224 174 Y HA -0.270 4.291 4.550 0.018 0.000 0.289 174 Y C 2.510 178.372 175.900 -0.063 0.000 1.146 174 Y CA 1.223 59.237 58.100 -0.144 0.000 1.182 174 Y CB -0.901 37.526 38.460 -0.056 0.000 0.983 174 Y HN 0.120 nan 8.280 nan 0.000 0.524 175 K N 0.829 121.364 120.400 0.225 0.000 2.057 175 K HA -0.202 4.129 4.320 0.018 0.000 0.207 175 K C 2.047 178.682 176.600 0.058 0.000 1.049 175 K CA 1.742 58.124 56.287 0.158 0.000 0.931 175 K CB -0.228 32.388 32.500 0.193 0.000 0.714 175 K HN 0.131 nan 8.250 nan 0.000 0.440 176 E N 0.419 120.708 120.200 0.150 0.000 2.077 176 E HA -0.127 4.234 4.350 0.018 0.000 0.193 176 E C 1.912 178.416 176.600 -0.160 0.000 0.989 176 E CA 1.448 57.866 56.400 0.031 0.000 0.800 176 E CB -0.385 29.319 29.700 0.007 0.000 0.746 176 E HN 0.373 nan 8.360 nan 0.000 0.452 177 L N 0.569 121.533 121.223 -0.432 0.000 2.013 177 L HA -0.255 4.096 4.340 0.018 0.000 0.212 177 L C 2.636 179.289 176.870 -0.362 0.000 1.073 177 L CA 1.802 56.177 54.840 -0.774 0.000 0.753 177 L CB -0.663 40.423 42.059 -1.622 0.000 0.890 177 L HN 0.289 nan 8.230 nan 0.000 0.432 178 S N -1.510 114.109 115.700 -0.135 0.000 2.399 178 S HA -0.195 4.286 4.470 0.018 0.000 0.231 178 S C 1.899 176.519 174.600 0.033 0.000 1.022 178 S CA 1.588 59.852 58.200 0.106 0.000 0.983 178 S CB -0.757 62.542 63.200 0.164 0.000 0.803 178 S HN 0.617 nan 8.310 nan 0.000 0.480 179 T N -2.140 112.394 114.554 -0.034 0.000 3.044 179 T HA 0.105 4.466 4.350 0.018 0.000 0.255 179 T C 1.508 176.187 174.700 -0.035 0.000 1.073 179 T CA 0.804 62.880 62.100 -0.041 0.000 1.125 179 T CB -0.388 68.430 68.868 -0.083 0.000 0.908 179 T HN 0.335 nan 8.240 nan 0.000 0.480 180 D N 1.708 122.077 120.400 -0.050 0.000 2.091 180 D HA 0.060 4.711 4.640 0.018 0.000 0.199 180 D C 0.340 176.641 176.300 0.002 0.000 0.980 180 D CA 0.610 54.591 54.000 -0.032 0.000 0.831 180 D CB -0.102 40.684 40.800 -0.023 0.000 0.987 180 D HN 0.511 nan 8.370 nan 0.000 0.460 181 I N 1.390 121.966 120.570 0.010 0.000 2.437 181 I HA 0.131 4.312 4.170 0.018 0.000 0.279 181 I C 1.130 177.314 176.117 0.112 0.000 1.028 181 I CA -0.409 60.936 61.300 0.075 0.000 1.142 181 I CB 1.854 39.926 38.000 0.121 0.000 1.266 181 I HN -0.015 nan 8.210 nan 0.000 0.461 182 E N 4.266 124.517 120.200 0.084 0.000 2.114 182 E HA -0.262 4.099 4.350 0.018 0.000 0.199 182 E C 0.645 177.306 176.600 0.102 0.000 1.008 182 E CA 1.858 58.305 56.400 0.079 0.000 0.810 182 E CB 0.314 30.045 29.700 0.052 0.000 0.739 182 E HN 0.615 nan 8.360 nan 0.000 0.456 183 D N -0.226 120.241 120.400 0.113 0.000 2.355 183 D HA -0.044 4.607 4.640 0.018 0.000 0.218 183 D C 0.398 176.771 176.300 0.122 0.000 1.004 183 D CA 0.015 54.074 54.000 0.097 0.000 0.880 183 D CB -0.371 40.479 40.800 0.084 0.000 0.911 183 D HN 0.120 nan 8.370 nan 0.000 0.528 184 F N 2.448 122.424 119.950 0.044 0.000 2.629 184 F HA 0.028 4.566 4.527 0.018 0.000 0.369 184 F C 0.175 175.987 175.800 0.020 0.000 1.125 184 F CA -0.512 57.516 58.000 0.046 0.000 1.330 184 F CB 0.624 39.638 39.000 0.024 0.000 1.071 184 F HN -0.239 nan 8.300 nan 0.000 0.595 185 V N 4.690 123.992 119.914 -1.021 0.000 2.487 185 V HA 0.318 4.449 4.120 0.018 0.000 0.298 185 V C -0.285 175.058 176.094 -1.251 0.000 1.028 185 V CA -0.911 60.905 62.300 -0.806 0.000 0.860 185 V CB 1.123 32.717 31.823 -0.382 0.000 0.991 185 V HN 0.890 nan 8.190 nan 0.000 0.427 186 H N 7.802 126.377 119.070 -0.826 0.000 3.004 186 H HA 0.280 4.847 4.556 0.019 0.000 0.316 186 H C -1.622 173.375 175.328 -0.552 0.000 1.014 186 H CA -1.030 54.636 56.048 -0.636 0.000 1.454 186 H CB 2.082 31.666 29.762 -0.297 0.000 1.472 186 H HN 0.644 nan 8.280 nan 0.000 0.571 187 P HA 0.072 nan 4.420 nan 0.000 0.236 187 P C 0.704 177.882 177.300 -0.203 0.000 1.177 187 P CA 1.100 63.961 63.100 -0.398 0.000 0.773 187 P CB 0.443 31.705 31.700 -0.731 0.000 0.878 188 G N 0.753 109.612 108.800 0.099 0.000 2.143 188 G HA2 -0.201 3.770 3.960 0.018 0.000 0.248 188 G HA3 -0.201 3.770 3.960 0.018 0.000 0.248 188 G C 0.176 175.158 174.900 0.137 0.000 0.991 188 G CA 0.441 45.593 45.100 0.086 0.000 0.689 188 G HN 0.769 nan 8.290 nan 0.000 0.522 189 H N -4.029 115.130 119.070 0.149 0.000 2.960 189 H HA 0.619 5.186 4.556 0.018 0.000 0.323 189 H C 0.684 176.120 175.328 0.180 0.000 1.326 189 H CA -0.410 55.709 56.048 0.117 0.000 1.124 189 H CB 1.348 31.134 29.762 0.040 0.000 1.853 189 H HN 0.536 nan 8.280 nan 0.000 0.536 190 G N -0.130 108.883 108.800 0.356 0.000 3.575 190 G HA2 0.004 3.975 3.960 0.018 0.000 0.273 190 G HA3 0.004 3.975 3.960 0.018 0.000 0.273 190 G C -0.327 174.716 174.900 0.237 0.000 1.053 190 G CA -0.058 45.197 45.100 0.257 0.000 0.803 190 G HN 0.588 nan 8.290 nan 0.000 0.528 191 D N 1.074 121.715 120.400 0.402 0.000 2.336 191 D HA 0.175 4.826 4.640 0.018 0.000 0.249 191 D C 1.173 177.561 176.300 0.147 0.000 1.213 191 D CA -0.327 53.792 54.000 0.197 0.000 0.870 191 D CB 0.986 41.772 40.800 -0.022 0.000 1.076 191 D HN 0.058 nan 8.370 nan 0.000 0.483 192 L N 2.843 124.109 121.223 0.071 0.000 2.629 192 L HA 0.045 4.396 4.340 0.018 0.000 0.230 192 L C 2.050 178.936 176.870 0.026 0.000 1.151 192 L CA -0.185 54.568 54.840 -0.145 0.000 0.924 192 L CB -0.057 41.887 42.059 -0.192 0.000 1.137 192 L HN 0.251 nan 8.230 nan 0.000 0.457 193 S N 0.960 116.731 115.700 0.118 0.000 2.387 193 S HA -0.181 4.300 4.470 0.018 0.000 0.230 193 S C 2.151 176.843 174.600 0.154 0.000 1.035 193 S CA 1.569 59.858 58.200 0.147 0.000 1.014 193 S CB -0.313 62.966 63.200 0.131 0.000 0.836 193 S HN 0.676 nan 8.310 nan 0.000 0.466 194 G N 0.155 109.037 108.800 0.136 0.000 2.432 194 G HA2 -0.191 3.780 3.960 0.018 0.000 0.219 194 G HA3 -0.191 3.780 3.960 0.018 0.000 0.219 194 G C 0.962 176.059 174.900 0.329 0.000 1.135 194 G CA 0.699 45.913 45.100 0.191 0.000 0.767 194 G HN 0.476 nan 8.290 nan 0.000 0.550 195 W N 0.783 122.177 121.300 0.157 0.000 2.443 195 W HA 0.318 4.988 4.660 0.017 0.000 0.296 195 W C 2.850 179.427 176.519 0.096 0.000 1.202 195 W CA 0.169 57.587 57.345 0.121 0.000 1.312 195 W CB -1.163 28.436 29.460 0.232 0.000 1.120 195 W HN 0.286 nan 8.180 nan 0.000 0.536 196 A N 0.894 123.931 122.820 0.363 0.000 1.883 196 A HA -0.253 4.078 4.320 0.018 0.000 0.217 196 A C 1.997 179.699 177.584 0.198 0.000 1.186 196 A CA 2.266 54.454 52.037 0.251 0.000 0.624 196 A CB -0.800 18.320 19.000 0.200 0.000 0.822 196 A HN 0.300 nan 8.150 nan 0.000 0.444 197 K N -0.507 119.999 120.400 0.177 0.000 2.209 197 K HA -0.148 4.183 4.320 0.018 0.000 0.204 197 K C 1.885 178.555 176.600 0.116 0.000 1.048 197 K CA 1.507 57.876 56.287 0.137 0.000 0.940 197 K CB -0.134 32.438 32.500 0.120 0.000 0.729 197 K HN 0.627 nan 8.250 nan 0.000 0.451 198 Q N -0.658 119.209 119.800 0.112 0.000 2.403 198 Q HA 0.063 4.414 4.340 0.018 0.000 0.203 198 Q C 0.515 176.533 176.000 0.031 0.000 0.932 198 Q CA 0.446 56.278 55.803 0.048 0.000 0.945 198 Q CB 0.812 29.545 28.738 -0.008 0.000 1.045 198 Q HN 0.508 nan 8.270 nan 0.000 0.511 199 G N 0.368 109.220 108.800 0.086 0.000 2.134 199 G HA2 -0.208 3.763 3.960 0.018 0.000 0.209 199 G HA3 -0.208 3.763 3.960 0.018 0.000 0.209 199 G C -0.059 174.888 174.900 0.078 0.000 0.993 199 G CA -0.249 44.905 45.100 0.090 0.000 0.669 199 G HN 0.190 nan 8.290 nan 0.000 0.519 200 V N 1.696 121.672 119.914 0.103 0.000 2.353 200 V HA 0.495 4.626 4.120 0.018 0.000 0.264 200 V C 0.718 176.927 176.094 0.191 0.000 1.049 200 V CA -0.619 61.756 62.300 0.125 0.000 0.896 200 V CB 1.225 33.151 31.823 0.172 0.000 1.025 200 V HN 0.464 nan 8.190 nan 0.000 0.475 201 L N 7.490 128.805 121.223 0.153 0.000 2.369 201 L HA 0.344 4.695 4.340 0.018 0.000 0.279 201 L C -0.101 176.838 176.870 0.114 0.000 1.108 201 L CA 0.483 55.430 54.840 0.178 0.000 0.852 201 L CB 0.306 42.491 42.059 0.209 0.000 1.169 201 L HN 0.541 nan 8.230 nan 0.000 0.452 202 L N 6.955 128.252 121.223 0.124 0.000 2.475 202 L HA 0.337 4.688 4.340 0.018 0.000 0.253 202 L C -0.631 176.196 176.870 -0.071 0.000 1.137 202 L CA -0.335 54.557 54.840 0.087 0.000 1.058 202 L CB 0.602 42.763 42.059 0.170 0.000 1.382 202 L HN 0.506 nan 8.230 nan 0.000 0.416 203 L N 2.444 123.569 121.223 -0.163 0.000 2.265 203 L HA 0.466 4.817 4.340 0.018 0.000 0.289 203 L C -0.064 176.611 176.870 -0.325 0.000 1.033 203 L CA -0.009 54.594 54.840 -0.394 0.000 0.814 203 L CB 0.782 42.578 42.059 -0.437 0.000 1.203 203 L HN 0.311 nan 8.230 nan 0.000 0.423 204 N N 3.283 121.745 118.700 -0.395 0.000 2.530 204 N HA 0.279 5.030 4.740 0.018 0.000 0.277 204 N C 0.731 176.092 175.510 -0.248 0.000 1.168 204 N CA 0.479 53.337 53.050 -0.321 0.000 0.979 204 N CB 1.909 40.174 38.487 -0.370 0.000 1.141 204 N HN 0.805 nan 8.380 nan 0.000 0.459 205 A N 1.919 124.679 122.820 -0.100 0.000 1.930 205 A HA 0.012 4.343 4.320 0.018 0.000 0.217 205 A C 0.701 178.327 177.584 0.069 0.000 1.175 205 A CA 1.010 53.082 52.037 0.058 0.000 0.627 205 A CB 0.143 19.330 19.000 0.312 0.000 0.815 205 A HN 0.409 nan 8.150 nan 0.000 0.443 206 V N 0.363 120.241 119.914 -0.061 0.000 2.448 206 V HA 0.324 4.455 4.120 0.018 0.000 0.295 206 V C 0.553 176.372 176.094 -0.458 0.000 1.025 206 V CA -0.313 61.931 62.300 -0.094 0.000 0.859 206 V CB 1.571 33.401 31.823 0.010 0.000 0.988 206 V HN 0.428 nan 8.190 nan 0.000 0.431 207 L N 3.589 124.135 121.223 -1.128 0.000 2.693 207 L HA 0.247 4.598 4.340 0.018 0.000 0.235 207 L C 0.784 177.177 176.870 -0.794 0.000 1.127 207 L CA 0.319 54.480 54.840 -1.133 0.000 0.914 207 L CB 0.566 41.719 42.059 -1.510 0.000 1.193 207 L HN 0.857 nan 8.230 nan 0.000 0.502 208 T N -3.039 111.223 114.554 -0.486 0.000 2.883 208 T HA 0.684 5.045 4.350 0.018 0.000 0.296 208 T C -0.861 173.803 174.700 -0.060 0.000 1.117 208 T CA -0.764 61.309 62.100 -0.044 0.000 1.006 208 T CB 2.871 71.966 68.868 0.378 0.000 1.191 208 T HN -0.212 nan 8.240 nan 0.000 0.508 209 V N 0.332 120.106 119.914 -0.234 0.000 2.969 209 V HA 0.610 4.741 4.120 0.018 0.000 0.304 209 V C -0.710 175.063 176.094 -0.534 0.000 1.192 209 V CA -1.117 60.924 62.300 -0.431 0.000 0.962 209 V CB 2.201 33.939 31.823 -0.142 0.000 1.045 209 V HN 1.102 nan 8.190 nan 0.000 0.428 210 R N 3.765 123.878 120.500 -0.644 0.000 2.491 210 R HA 0.596 4.947 4.340 0.018 0.000 0.283 210 R C 0.379 176.510 176.300 -0.280 0.000 1.072 210 R CA 0.425 56.280 56.100 -0.409 0.000 1.048 210 R CB 1.033 31.117 30.300 -0.359 0.000 0.983 210 R HN 1.086 nan 8.270 nan 0.000 0.450 211 A N 4.028 126.629 122.820 -0.365 0.000 2.584 211 A HA -0.047 4.284 4.320 0.018 0.000 0.239 211 A C 0.242 177.768 177.584 -0.097 0.000 1.043 211 A CA 0.613 52.451 52.037 -0.331 0.000 0.756 211 A CB -0.139 18.583 19.000 -0.464 0.000 0.963 211 A HN 1.137 nan 8.150 nan 0.000 0.511 212 H N -0.084 119.089 119.070 0.171 0.000 3.631 212 H HA -0.158 4.410 4.556 0.019 0.000 0.202 212 H C -0.222 174.969 175.328 -0.229 0.000 1.029 212 H CA 1.743 57.834 56.048 0.072 0.000 1.208 212 H CB -1.523 28.284 29.762 0.074 0.000 1.124 212 H HN 0.900 nan 8.280 nan 0.000 0.329 213 Q N 0.314 119.998 119.800 -0.194 0.000 2.523 213 Q HA 0.653 5.004 4.340 0.018 0.000 0.251 213 Q C 0.001 175.829 176.000 -0.287 0.000 1.033 213 Q CA 0.029 55.691 55.803 -0.235 0.000 0.746 213 Q CB 1.888 30.537 28.738 -0.148 0.000 1.189 213 Q HN 0.404 nan 8.270 nan 0.000 0.508 214 A N 2.658 125.227 122.820 -0.418 0.000 2.540 214 A HA 0.037 4.368 4.320 0.018 0.000 0.239 214 A C 0.657 178.172 177.584 -0.114 0.000 1.061 214 A CA 0.131 52.035 52.037 -0.222 0.000 0.758 214 A CB 0.046 18.950 19.000 -0.159 0.000 0.991 214 A HN 0.956 nan 8.150 nan 0.000 0.502 215 N N 0.523 119.179 118.700 -0.073 0.000 2.800 215 N HA -0.238 4.513 4.740 0.018 0.000 0.250 215 N C 1.164 176.680 175.510 0.010 0.000 1.078 215 N CA 1.347 54.375 53.050 -0.036 0.000 0.804 215 N CB -1.752 36.712 38.487 -0.039 0.000 1.135 215 N HN 1.030 nan 8.380 nan 0.000 0.565 216 S N -0.864 114.831 115.700 -0.008 0.000 2.419 216 S HA -0.116 4.365 4.470 0.018 0.000 0.233 216 S C 1.053 175.849 174.600 0.326 0.000 1.016 216 S CA 0.889 59.130 58.200 0.068 0.000 0.974 216 S CB -0.304 62.868 63.200 -0.047 0.000 0.786 216 S HN 0.639 nan 8.310 nan 0.000 0.492 217 H N 0.417 119.562 119.070 0.125 0.000 2.487 217 H HA 0.360 4.927 4.556 0.018 0.000 0.290 217 H C 0.169 175.573 175.328 0.125 0.000 1.081 217 H CA -0.584 55.597 56.048 0.222 0.000 1.116 217 H CB 0.352 30.345 29.762 0.384 0.000 1.560 217 H HN 0.306 nan 8.280 nan 0.000 0.548 218 K N 1.912 122.414 120.400 0.170 0.000 2.401 218 K HA -0.074 4.257 4.320 0.018 0.000 0.278 218 K C 0.114 176.742 176.600 0.047 0.000 1.018 218 K CA 0.119 56.471 56.287 0.109 0.000 0.981 218 K CB 0.422 32.963 32.500 0.068 0.000 0.933 218 K HN 0.258 nan 8.250 nan 0.000 0.477 219 E N 2.526 122.767 120.200 0.069 0.000 2.389 219 E HA -0.234 4.127 4.350 0.018 0.000 0.243 219 E C -0.324 176.220 176.600 -0.093 0.000 1.154 219 E CA 0.531 56.941 56.400 0.016 0.000 0.723 219 E CB -0.614 29.095 29.700 0.014 0.000 1.261 219 E HN 0.617 nan 8.360 nan 0.000 0.390 220 R N -0.892 119.515 120.500 -0.153 0.000 2.476 220 R HA 0.251 4.602 4.340 0.018 0.000 0.276 220 R C 1.540 177.679 176.300 -0.269 0.000 0.941 220 R CA 0.704 56.567 56.100 -0.395 0.000 1.088 220 R CB 1.206 30.970 30.300 -0.893 0.000 1.216 220 R HN 0.380 nan 8.270 nan 0.000 0.533 221 G N -0.532 108.228 108.800 -0.068 0.000 2.421 221 G HA2 -0.216 3.755 3.960 0.018 0.000 0.188 221 G HA3 -0.216 3.755 3.960 0.018 0.000 0.188 221 G C 0.803 175.847 174.900 0.241 0.000 1.001 221 G CA -0.226 44.929 45.100 0.092 0.000 0.693 221 G HN 0.300 nan 8.290 nan 0.000 0.479 222 W N 1.327 122.763 121.300 0.226 0.000 2.338 222 W HA 0.154 4.824 4.660 0.016 0.000 0.304 222 W C 2.436 179.155 176.519 0.334 0.000 1.212 222 W CA 1.436 58.969 57.345 0.313 0.000 1.264 222 W CB 0.035 29.624 29.460 0.214 0.000 1.142 222 W HN 0.352 nan 8.180 nan 0.000 0.512 223 E N 0.005 120.472 120.200 0.444 0.000 2.070 223 E HA -0.314 4.047 4.350 0.018 0.000 0.197 223 E C 1.926 178.662 176.600 0.227 0.000 1.004 223 E CA 1.832 58.407 56.400 0.291 0.000 0.805 223 E CB -0.609 29.208 29.700 0.196 0.000 0.744 223 E HN 0.362 nan 8.360 nan 0.000 0.451 224 Q N -0.670 119.236 119.800 0.177 0.000 2.084 224 Q HA -0.191 4.160 4.340 0.018 0.000 0.202 224 Q C 1.961 178.085 176.000 0.206 0.000 0.978 224 Q CA 1.331 57.129 55.803 -0.008 0.000 0.844 224 Q CB -0.187 28.267 28.738 -0.475 0.000 0.898 224 Q HN 0.336 nan 8.270 nan 0.000 0.426 225 F N 1.072 121.298 119.950 0.460 0.000 2.102 225 F HA -0.189 4.347 4.527 0.014 0.000 0.298 225 F C 2.398 178.496 175.800 0.496 0.000 1.105 225 F CA 2.129 60.532 58.000 0.673 0.000 1.239 225 F CB -0.737 38.843 39.000 0.967 0.000 0.991 225 F HN 0.215 nan 8.300 nan 0.000 0.474 226 T N -2.769 111.988 114.554 0.339 0.000 2.904 226 T HA -0.130 4.231 4.350 0.018 0.000 0.267 226 T C 1.647 176.363 174.700 0.026 0.000 1.059 226 T CA 1.234 63.379 62.100 0.074 0.000 1.137 226 T CB -0.621 68.306 68.868 0.099 0.000 0.879 226 T HN 0.168 nan 8.240 nan 0.000 0.467 227 D N 2.184 122.626 120.400 0.071 0.000 2.123 227 D HA -0.011 4.640 4.640 0.018 0.000 0.196 227 D C 2.448 178.765 176.300 0.029 0.000 0.992 227 D CA 1.524 55.542 54.000 0.031 0.000 0.833 227 D CB -0.666 40.145 40.800 0.017 0.000 0.954 227 D HN 0.571 nan 8.370 nan 0.000 0.455 228 A N 0.456 123.296 122.820 0.034 0.000 1.933 228 A HA -0.141 4.190 4.320 0.018 0.000 0.218 228 A C 2.530 180.158 177.584 0.073 0.000 1.175 228 A CA 1.251 53.319 52.037 0.051 0.000 0.628 228 A CB -0.661 18.384 19.000 0.076 0.000 0.814 228 A HN 0.158 nan 8.150 nan 0.000 0.444 229 V N -0.445 119.466 119.914 -0.004 0.000 2.295 229 V HA -0.225 3.906 4.120 0.018 0.000 0.246 229 V C 2.567 178.788 176.094 0.212 0.000 1.049 229 V CA 1.981 64.352 62.300 0.119 0.000 1.024 229 V CB -0.858 30.994 31.823 0.048 0.000 0.648 229 V HN 0.370 nan 8.190 nan 0.000 0.447 230 V N -0.368 119.624 119.914 0.131 0.000 2.343 230 V HA -0.266 3.865 4.120 0.018 0.000 0.247 230 V C 2.677 178.836 176.094 0.109 0.000 1.051 230 V CA 2.396 64.779 62.300 0.139 0.000 1.036 230 V CB -0.731 31.124 31.823 0.053 0.000 0.654 230 V HN 0.602 nan 8.190 nan 0.000 0.451 231 S N -1.577 114.173 115.700 0.083 0.000 2.368 231 S HA -0.276 4.205 4.470 0.018 0.000 0.225 231 S C 1.658 176.313 174.600 0.093 0.000 1.030 231 S CA 2.007 60.240 58.200 0.055 0.000 0.999 231 S CB -0.465 62.763 63.200 0.046 0.000 0.844 231 S HN 0.714 nan 8.310 nan 0.000 0.459 232 W N 1.653 122.958 121.300 0.009 0.000 2.355 232 W HA -0.045 4.613 4.660 -0.004 0.000 0.309 232 W C 1.865 178.378 176.519 -0.010 0.000 1.206 232 W CA 1.428 58.770 57.345 -0.004 0.000 1.284 232 W CB -0.422 29.040 29.460 0.003 0.000 1.145 232 W HN 0.281 nan 8.180 nan 0.000 0.502 233 L N 0.524 121.966 121.223 0.365 0.000 2.083 233 L HA -0.262 4.089 4.340 0.018 0.000 0.209 233 L C 2.320 179.208 176.870 0.030 0.000 1.083 233 L CA 1.781 56.755 54.840 0.224 0.000 0.752 233 L CB -1.159 41.074 42.059 0.290 0.000 0.899 233 L HN 0.108 nan 8.230 nan 0.000 0.433 234 N N -0.053 118.667 118.700 0.033 0.000 2.104 234 N HA -0.270 4.481 4.740 0.018 0.000 0.190 234 N C 1.892 177.459 175.510 0.096 0.000 1.024 234 N CA 1.559 54.629 53.050 0.033 0.000 0.853 234 N CB -0.005 38.450 38.487 -0.053 0.000 1.008 234 N HN 0.301 nan 8.380 nan 0.000 0.424 235 Q N -1.032 118.700 119.800 -0.113 0.000 2.302 235 Q HA 0.110 4.461 4.340 0.018 0.000 0.202 235 Q C 0.277 176.078 176.000 -0.332 0.000 0.936 235 Q CA 0.854 56.538 55.803 -0.199 0.000 0.886 235 Q CB 0.205 28.804 28.738 -0.232 0.000 0.986 235 Q HN 0.475 nan 8.270 nan 0.000 0.487 236 N N -0.469 117.884 118.700 -0.578 0.000 2.200 236 N HA 0.050 4.801 4.740 0.018 0.000 0.224 236 N C -0.931 174.265 175.510 -0.522 0.000 1.179 236 N CA -0.057 52.505 53.050 -0.814 0.000 0.877 236 N CB 1.375 38.710 38.487 -1.919 0.000 1.072 236 N HN 0.069 nan 8.380 nan 0.000 0.519 237 S N -0.812 114.764 115.700 -0.207 0.000 2.740 237 S HA 0.423 4.904 4.470 0.018 0.000 0.300 237 S C -1.227 173.433 174.600 0.100 0.000 1.147 237 S CA -0.974 57.221 58.200 -0.009 0.000 0.871 237 S CB 2.113 65.359 63.200 0.076 0.000 1.173 237 S HN 0.061 nan 8.310 nan 0.000 0.510 238 N N -0.670 118.085 118.700 0.092 0.000 2.430 238 N HA 0.414 5.165 4.740 0.018 0.000 0.290 238 N C 0.331 175.871 175.510 0.050 0.000 1.063 238 N CA 0.292 53.330 53.050 -0.020 0.000 0.883 238 N CB 1.521 39.977 38.487 -0.051 0.000 1.465 238 N HN 1.511 nan 8.380 nan 0.000 0.493 239 G N 2.857 111.649 108.800 -0.013 0.000 2.221 239 G HA2 -0.246 3.725 3.960 0.018 0.000 0.265 239 G HA3 -0.246 3.725 3.960 0.018 0.000 0.265 239 G C 0.202 175.279 174.900 0.295 0.000 1.041 239 G CA 0.201 45.369 45.100 0.113 0.000 0.807 239 G HN 0.522 nan 8.290 nan 0.000 0.502 240 L N -0.565 120.920 121.223 0.435 0.000 2.483 240 L HA 0.300 4.651 4.340 0.018 0.000 0.276 240 L C 0.961 177.931 176.870 0.166 0.000 1.213 240 L CA -0.324 54.599 54.840 0.137 0.000 0.843 240 L CB 0.795 42.715 42.059 -0.231 0.000 1.107 240 L HN -0.024 nan 8.230 nan 0.000 0.487 241 V N 3.132 123.040 119.914 -0.010 0.000 2.350 241 V HA 0.275 4.406 4.120 0.018 0.000 0.276 241 V C -0.241 175.750 176.094 -0.172 0.000 1.028 241 V CA -0.319 61.999 62.300 0.030 0.000 0.860 241 V CB 0.883 32.708 31.823 0.003 0.000 0.990 241 V HN 0.325 nan 8.190 nan 0.000 0.453 242 F N 5.202 125.141 119.950 -0.019 0.000 2.410 242 F HA 0.547 5.084 4.527 0.016 0.000 0.349 242 F C 0.202 175.927 175.800 -0.125 0.000 1.117 242 F CA -0.543 57.411 58.000 -0.077 0.000 1.104 242 F CB 1.226 40.182 39.000 -0.075 0.000 1.122 242 F HN 0.221 nan 8.300 nan 0.000 0.483 243 L N 5.716 126.895 121.223 -0.072 0.000 2.276 243 L HA 0.454 4.805 4.340 0.018 0.000 0.286 243 L C -0.808 175.869 176.870 -0.323 0.000 1.024 243 L CA -0.468 54.230 54.840 -0.236 0.000 0.826 243 L CB 0.979 42.772 42.059 -0.443 0.000 1.211 243 L HN 0.498 nan 8.230 nan 0.000 0.422 244 L N 3.360 124.552 121.223 -0.052 0.000 2.301 244 L HA 0.393 4.744 4.340 0.018 0.000 0.278 244 L C -1.146 175.904 176.870 0.299 0.000 1.022 244 L CA -0.392 54.482 54.840 0.057 0.000 0.854 244 L CB 0.998 43.114 42.059 0.096 0.000 1.226 244 L HN 0.530 nan 8.230 nan 0.000 0.429 245 W N 3.361 124.749 121.300 0.147 0.000 2.318 245 W HA 0.663 5.336 4.660 0.021 0.000 0.315 245 W C 0.679 177.286 176.519 0.147 0.000 1.033 245 W CA -0.921 56.485 57.345 0.101 0.000 1.275 245 W CB 1.223 30.672 29.460 -0.018 0.000 1.250 245 W HN 0.670 nan 8.180 nan 0.000 0.421 246 G N 1.350 110.363 108.800 0.355 0.000 2.699 246 G HA2 -0.162 3.809 3.960 0.018 0.000 0.686 246 G HA3 -0.162 3.809 3.960 0.018 0.000 0.686 246 G C 0.773 175.815 174.900 0.236 0.000 1.301 246 G CA -0.234 45.048 45.100 0.304 0.000 0.816 246 G HN 0.759 nan 8.290 nan 0.000 0.595 247 S N -0.577 115.232 115.700 0.183 0.000 2.402 247 S HA -0.158 4.324 4.470 0.018 0.000 0.229 247 S C 1.952 176.631 174.600 0.131 0.000 1.021 247 S CA 2.107 60.385 58.200 0.130 0.000 0.974 247 S CB -0.364 62.894 63.200 0.096 0.000 0.800 247 S HN 1.364 nan 8.310 nan 0.000 0.484 248 Y N 2.435 122.780 120.300 0.075 0.000 2.145 248 Y HA 0.010 4.571 4.550 0.018 0.000 0.286 248 Y C 2.692 178.625 175.900 0.055 0.000 1.145 248 Y CA 1.372 59.505 58.100 0.055 0.000 1.148 248 Y CB -0.844 37.645 38.460 0.049 0.000 0.981 248 Y HN 0.355 nan 8.280 nan 0.000 0.507 249 A N -0.042 122.953 122.820 0.293 0.000 1.969 249 A HA -0.218 4.113 4.320 0.018 0.000 0.218 249 A C 2.050 179.669 177.584 0.057 0.000 1.169 249 A CA 1.763 53.909 52.037 0.181 0.000 0.635 249 A CB -0.672 18.453 19.000 0.210 0.000 0.810 249 A HN 0.675 nan 8.150 nan 0.000 0.445 250 Q N -0.583 119.258 119.800 0.069 0.000 2.084 250 Q HA -0.190 4.162 4.340 0.018 0.000 0.202 250 Q C 2.180 178.157 176.000 -0.039 0.000 0.978 250 Q CA 1.818 57.639 55.803 0.030 0.000 0.844 250 Q CB -0.184 28.590 28.738 0.060 0.000 0.898 250 Q HN 0.731 nan 8.270 nan 0.000 0.426 251 K N 1.231 121.581 120.400 -0.083 0.000 2.057 251 K HA -0.201 4.130 4.320 0.018 0.000 0.207 251 K C 2.021 178.518 176.600 -0.171 0.000 1.049 251 K CA 1.350 57.552 56.287 -0.141 0.000 0.931 251 K CB 0.016 32.395 32.500 -0.201 0.000 0.714 251 K HN -0.062 nan 8.250 nan 0.000 0.440 252 K N -0.677 119.595 120.400 -0.212 0.000 2.147 252 K HA -0.078 4.253 4.320 0.018 0.000 0.205 252 K C 1.483 178.007 176.600 -0.125 0.000 1.049 252 K CA 1.463 57.647 56.287 -0.171 0.000 0.936 252 K CB -0.068 32.352 32.500 -0.133 0.000 0.722 252 K HN 0.327 nan 8.250 nan 0.000 0.446 253 G N -0.568 108.161 108.800 -0.118 0.000 3.284 253 G HA2 -0.051 3.921 3.960 0.018 0.000 0.236 253 G HA3 -0.051 3.921 3.960 0.018 0.000 0.236 253 G C 0.920 175.717 174.900 -0.171 0.000 1.158 253 G CA -0.114 44.881 45.100 -0.175 0.000 0.774 253 G HN 0.214 nan 8.290 nan 0.000 0.545 254 S N 0.562 116.187 115.700 -0.126 0.000 2.400 254 S HA -0.020 4.461 4.470 0.018 0.000 0.232 254 S C 2.377 176.911 174.600 -0.109 0.000 1.025 254 S CA 1.595 59.734 58.200 -0.101 0.000 0.993 254 S CB -0.063 63.087 63.200 -0.082 0.000 0.808 254 S HN 0.488 nan 8.310 nan 0.000 0.478 255 A N 0.112 122.855 122.820 -0.128 0.000 2.308 255 A HA 0.421 4.752 4.320 0.018 0.000 0.217 255 A C 0.568 178.064 177.584 -0.147 0.000 1.216 255 A CA -0.437 51.531 52.037 -0.116 0.000 0.864 255 A CB -0.296 18.646 19.000 -0.096 0.000 0.902 255 A HN 0.511 nan 8.150 nan 0.000 0.499 256 I N 1.272 121.708 120.570 -0.224 0.000 2.775 256 I HA -0.067 4.114 4.170 0.018 0.000 0.290 256 I C 0.197 176.225 176.117 -0.148 0.000 1.203 256 I CA -0.018 61.106 61.300 -0.295 0.000 1.433 256 I CB 0.412 38.052 38.000 -0.600 0.000 1.354 256 I HN 0.140 nan 8.210 nan 0.000 0.579 257 D N 6.564 126.929 120.400 -0.059 0.000 2.342 257 D HA 0.026 4.677 4.640 0.018 0.000 0.260 257 D C 0.986 177.268 176.300 -0.031 0.000 1.278 257 D CA 0.170 54.151 54.000 -0.033 0.000 0.910 257 D CB 0.541 41.328 40.800 -0.022 0.000 1.079 257 D HN 0.367 nan 8.370 nan 0.000 0.496 258 R N 2.569 123.035 120.500 -0.056 0.000 2.299 258 R HA -0.002 4.349 4.340 0.018 0.000 0.197 258 R C 1.126 177.372 176.300 -0.091 0.000 0.971 258 R CA 0.501 56.567 56.100 -0.056 0.000 1.030 258 R CB 0.438 30.713 30.300 -0.041 0.000 0.932 258 R HN 0.180 nan 8.270 nan 0.000 0.477 259 K N -0.345 119.993 120.400 -0.103 0.000 2.361 259 K HA 0.033 4.364 4.320 0.018 0.000 0.196 259 K C 1.689 178.177 176.600 -0.187 0.000 1.039 259 K CA 0.653 56.868 56.287 -0.121 0.000 1.001 259 K CB 0.247 32.690 32.500 -0.095 0.000 0.795 259 K HN -0.007 nan 8.250 nan 0.000 0.495 260 R N -0.514 119.836 120.500 -0.249 0.000 2.221 260 R HA 0.112 4.463 4.340 0.018 0.000 0.195 260 R C -0.028 175.896 176.300 -0.627 0.000 0.956 260 R CA 0.306 56.147 56.100 -0.432 0.000 1.064 260 R CB 0.509 30.512 30.300 -0.494 0.000 1.049 260 R HN 0.144 nan 8.270 nan 0.000 0.534 261 H N -0.763 118.211 119.070 -0.160 0.000 2.855 261 H HA 0.354 4.920 4.556 0.017 0.000 0.363 261 H C -0.779 174.405 175.328 -0.240 0.000 1.185 261 H CA -0.690 55.285 56.048 -0.122 0.000 1.174 261 H CB 1.286 31.148 29.762 0.168 0.000 1.857 261 H HN 0.168 nan 8.280 nan 0.000 0.565 262 H N 0.462 119.685 119.070 0.255 0.000 2.458 262 H HA 0.352 4.919 4.556 0.019 0.000 0.330 262 H C -0.497 174.930 175.328 0.166 0.000 1.111 262 H CA -0.611 55.519 56.048 0.138 0.000 1.245 262 H CB 2.015 31.820 29.762 0.071 0.000 1.456 262 H HN 0.090 nan 8.280 nan 0.000 0.488 263 V N 4.984 125.009 119.914 0.185 0.000 2.444 263 V HA 0.138 4.269 4.120 0.018 0.000 0.294 263 V C -0.568 175.553 176.094 0.044 0.000 1.022 263 V CA -0.682 61.689 62.300 0.118 0.000 0.850 263 V CB 1.721 33.571 31.823 0.045 0.000 0.992 263 V HN 0.395 nan 8.190 nan 0.000 0.426 264 L N 5.190 126.398 121.223 -0.025 0.000 2.322 264 L HA 0.623 4.974 4.340 0.018 0.000 0.281 264 L C -0.070 176.834 176.870 0.056 0.000 1.014 264 L CA -0.050 54.698 54.840 -0.153 0.000 0.815 264 L CB 1.757 43.431 42.059 -0.642 0.000 1.247 264 L HN 0.656 nan 8.230 nan 0.000 0.421 265 Q N 1.587 121.515 119.800 0.215 0.000 2.356 265 Q HA 0.787 5.138 4.340 0.018 0.000 0.270 265 Q C -0.747 175.464 176.000 0.352 0.000 1.058 265 Q CA -0.580 55.407 55.803 0.306 0.000 0.802 265 Q CB 3.150 31.986 28.738 0.163 0.000 1.303 265 Q HN 0.647 nan 8.270 nan 0.000 0.444 266 T N -0.544 114.209 114.554 0.332 0.000 2.665 266 T HA 0.676 5.037 4.350 0.018 0.000 0.303 266 T C -1.433 173.356 174.700 0.149 0.000 1.334 266 T CA -0.054 62.120 62.100 0.125 0.000 1.011 266 T CB 1.122 69.891 68.868 -0.164 0.000 1.573 266 T HN 0.671 nan 8.240 nan 0.000 0.492 267 A N 1.200 124.061 122.820 0.068 0.000 2.386 267 A HA 0.435 4.766 4.320 0.018 0.000 0.246 267 A C 0.248 177.870 177.584 0.063 0.000 1.089 267 A CA -0.158 51.928 52.037 0.081 0.000 0.790 267 A CB -0.269 18.750 19.000 0.032 0.000 1.042 267 A HN 0.851 nan 8.150 nan 0.000 0.497 268 H N 1.927 120.990 119.070 -0.012 0.000 2.815 268 H HA 0.099 4.666 4.556 0.018 0.000 0.350 268 H C -1.625 173.449 175.328 -0.424 0.000 1.080 268 H CA -0.977 55.021 56.048 -0.084 0.000 1.433 268 H CB 1.238 31.006 29.762 0.011 0.000 1.432 268 H HN 0.326 nan 8.280 nan 0.000 0.592 269 P HA -0.086 nan 4.420 nan 0.000 0.237 269 P C 0.534 177.486 177.300 -0.579 0.000 1.178 269 P CA 0.233 62.520 63.100 -1.355 0.000 0.766 269 P CB 0.055 30.569 31.700 -1.978 0.000 0.876 270 S N 1.174 116.876 115.700 0.004 0.000 2.563 270 S HA 0.066 4.547 4.470 0.018 0.000 0.284 270 S C -1.265 173.285 174.600 -0.084 0.000 1.331 270 S CA -0.731 57.488 58.200 0.032 0.000 1.047 270 S CB 0.191 63.447 63.200 0.093 0.000 0.859 270 S HN -0.109 nan 8.310 nan 0.000 0.514 271 P HA -0.116 nan 4.420 nan 0.000 0.216 271 P C 1.469 178.777 177.300 0.014 0.000 1.150 271 P CA 1.149 64.238 63.100 -0.018 0.000 0.843 271 P CB -0.017 31.705 31.700 0.036 0.000 0.787 272 L N -0.944 120.284 121.223 0.009 0.000 2.127 272 L HA -0.158 4.193 4.340 0.018 0.000 0.211 272 L C 1.926 178.808 176.870 0.020 0.000 1.089 272 L CA 2.122 56.973 54.840 0.018 0.000 0.757 272 L CB -0.598 41.462 42.059 0.001 0.000 0.899 272 L HN 0.176 nan 8.230 nan 0.000 0.434 273 S N -3.348 112.347 115.700 -0.009 0.000 2.578 273 S HA 0.019 4.500 4.470 0.018 0.000 0.228 273 S C 1.480 176.041 174.600 -0.066 0.000 1.022 273 S CA 0.015 58.212 58.200 -0.006 0.000 0.967 273 S CB 0.325 63.535 63.200 0.015 0.000 0.914 273 S HN 0.078 nan 8.310 nan 0.000 0.515 274 V N 1.078 120.881 119.914 -0.186 0.000 2.469 274 V HA -0.103 4.028 4.120 0.018 0.000 0.251 274 V C 1.345 177.199 176.094 -0.400 0.000 1.064 274 V CA 1.652 63.667 62.300 -0.474 0.000 1.066 274 V CB -0.642 30.651 31.823 -0.884 0.000 0.667 274 V HN 0.727 nan 8.190 nan 0.000 0.461 275 Y N -0.308 119.951 120.300 -0.068 0.000 2.461 275 Y HA 0.238 4.800 4.550 0.019 0.000 0.277 275 Y C 2.082 178.000 175.900 0.030 0.000 1.182 275 Y CA 0.062 58.193 58.100 0.051 0.000 1.276 275 Y CB 0.128 38.650 38.460 0.104 0.000 1.087 275 Y HN 0.153 nan 8.280 nan 0.000 0.519 276 R N -0.472 120.092 120.500 0.107 0.000 2.391 276 R HA 0.225 4.576 4.340 0.018 0.000 0.249 276 R C 1.211 177.537 176.300 0.043 0.000 0.957 276 R CA 0.678 56.823 56.100 0.075 0.000 1.093 276 R CB 0.232 30.567 30.300 0.058 0.000 1.156 276 R HN 0.440 nan 8.270 nan 0.000 0.526 277 G N -0.271 108.542 108.800 0.021 0.000 3.110 277 G HA2 -0.273 3.698 3.960 0.018 0.000 0.205 277 G HA3 -0.273 3.698 3.960 0.018 0.000 0.205 277 G C 0.508 175.336 174.900 -0.121 0.000 1.019 277 G CA -0.406 44.680 45.100 -0.024 0.000 0.826 277 G HN 0.262 nan 8.290 nan 0.000 0.481 278 F N 1.755 121.509 119.950 -0.328 0.000 2.102 278 F HA 0.366 4.904 4.527 0.018 0.000 0.298 278 F C 1.096 176.661 175.800 -0.392 0.000 1.105 278 F CA 0.826 58.513 58.000 -0.522 0.000 1.239 278 F CB -0.114 38.461 39.000 -0.710 0.000 0.991 278 F HN 0.072 nan 8.300 nan 0.000 0.474 279 F N 1.004 120.805 119.950 -0.247 0.000 2.519 279 F HA 0.277 4.815 4.527 0.019 0.000 0.375 279 F C 1.343 176.991 175.800 -0.254 0.000 1.084 279 F CA 0.325 58.139 58.000 -0.310 0.000 1.147 279 F CB 0.053 38.794 39.000 -0.430 0.000 1.088 279 F HN 0.326 nan 8.300 nan 0.000 0.555 280 G N 1.436 110.188 108.800 -0.080 0.000 2.179 280 G HA2 -0.359 3.612 3.960 0.018 0.000 0.220 280 G HA3 -0.359 3.612 3.960 0.018 0.000 0.220 280 G C 1.085 175.878 174.900 -0.178 0.000 0.990 280 G CA 0.035 45.074 45.100 -0.101 0.000 0.646 280 G HN 0.888 nan 8.290 nan 0.000 0.517 281 C N 0.169 119.257 119.300 -0.353 0.000 2.419 281 C HA 0.319 4.790 4.460 0.018 0.000 0.281 281 C C 1.921 176.760 174.990 -0.252 0.000 1.336 281 C CA 1.243 60.018 59.018 -0.405 0.000 1.770 281 C CB -0.952 26.270 27.740 -0.864 0.000 1.929 281 C HN 0.829 nan 8.230 nan 0.000 0.509 282 R N -0.476 119.851 120.500 -0.287 0.000 3.516 282 R HA -0.208 4.143 4.340 0.018 0.000 0.271 282 R C 0.468 176.689 176.300 -0.131 0.000 1.098 282 R CA 0.800 56.807 56.100 -0.154 0.000 0.732 282 R CB -2.420 27.835 30.300 -0.075 0.000 1.152 282 R HN 0.692 nan 8.270 nan 0.000 0.455 283 H N -0.640 118.112 119.070 -0.531 0.000 2.456 283 H HA -0.091 4.476 4.556 0.019 0.000 0.296 283 H C 1.615 176.573 175.328 -0.616 0.000 1.079 283 H CA 1.889 57.589 56.048 -0.580 0.000 1.322 283 H CB -0.139 29.217 29.762 -0.675 0.000 1.388 283 H HN 0.360 nan 8.280 nan 0.000 0.538 284 F N 0.051 119.823 119.950 -0.296 0.000 2.149 284 F HA -0.132 4.406 4.527 0.018 0.000 0.294 284 F C 2.775 178.502 175.800 -0.121 0.000 1.095 284 F CA 1.000 58.640 58.000 -0.600 0.000 1.276 284 F CB -0.628 37.607 39.000 -1.276 0.000 1.023 284 F HN 0.116 nan 8.300 nan 0.000 0.480 285 S N 0.418 116.160 115.700 0.070 0.000 2.368 285 S HA -0.179 4.302 4.470 0.018 0.000 0.224 285 S C 1.855 176.493 174.600 0.062 0.000 1.029 285 S CA 1.001 59.263 58.200 0.103 0.000 0.988 285 S CB -0.597 62.638 63.200 0.058 0.000 0.838 285 S HN 0.341 nan 8.310 nan 0.000 0.462 286 K N 0.833 121.231 120.400 -0.003 0.000 2.063 286 K HA -0.054 4.277 4.320 0.018 0.000 0.208 286 K C 2.416 178.987 176.600 -0.048 0.000 1.048 286 K CA 1.749 58.010 56.287 -0.043 0.000 0.928 286 K CB -0.671 31.780 32.500 -0.083 0.000 0.713 286 K HN 0.401 nan 8.250 nan 0.000 0.442 287 T N 1.401 115.947 114.554 -0.014 0.000 2.684 287 T HA -0.126 4.235 4.350 0.018 0.000 0.267 287 T C 1.566 176.300 174.700 0.057 0.000 1.036 287 T CA 1.490 63.611 62.100 0.035 0.000 1.148 287 T CB -0.272 68.714 68.868 0.197 0.000 0.863 287 T HN 0.199 nan 8.240 nan 0.000 0.436 288 N N 0.658 119.444 118.700 0.143 0.000 2.188 288 N HA -0.075 4.676 4.740 0.018 0.000 0.184 288 N C 1.916 177.440 175.510 0.023 0.000 1.018 288 N CA 0.919 54.027 53.050 0.096 0.000 0.858 288 N CB -0.339 38.247 38.487 0.165 0.000 0.989 288 N HN 0.402 nan 8.380 nan 0.000 0.426 289 E N 0.935 121.140 120.200 0.007 0.000 2.072 289 E HA 0.004 4.365 4.350 0.018 0.000 0.191 289 E C 1.957 178.511 176.600 -0.076 0.000 0.985 289 E CA 0.728 57.114 56.400 -0.024 0.000 0.801 289 E CB -0.288 29.399 29.700 -0.022 0.000 0.750 289 E HN 0.303 nan 8.360 nan 0.000 0.452 290 L N -0.082 121.054 121.223 -0.145 0.000 2.093 290 L HA -0.135 4.216 4.340 0.018 0.000 0.208 290 L C 2.486 179.231 176.870 -0.208 0.000 1.085 290 L CA 0.789 55.439 54.840 -0.315 0.000 0.755 290 L CB -0.392 41.325 42.059 -0.569 0.000 0.904 290 L HN 0.198 nan 8.230 nan 0.000 0.435 291 L N -0.775 120.386 121.223 -0.103 0.000 2.046 291 L HA -0.244 4.107 4.340 0.018 0.000 0.208 291 L C 2.655 179.512 176.870 -0.021 0.000 1.077 291 L CA 1.374 56.190 54.840 -0.040 0.000 0.747 291 L CB -0.427 41.614 42.059 -0.030 0.000 0.896 291 L HN 0.326 nan 8.230 nan 0.000 0.432 292 Q N -0.301 119.484 119.800 -0.024 0.000 2.224 292 Q HA -0.198 4.153 4.340 0.018 0.000 0.203 292 Q C 2.150 178.146 176.000 -0.006 0.000 0.970 292 Q CA 1.142 56.939 55.803 -0.011 0.000 0.865 292 Q CB 0.033 28.767 28.738 -0.006 0.000 0.922 292 Q HN 0.389 nan 8.270 nan 0.000 0.445 293 K N -0.113 120.278 120.400 -0.016 0.000 2.147 293 K HA -0.038 4.293 4.320 0.018 0.000 0.205 293 K C 1.461 178.079 176.600 0.031 0.000 1.049 293 K CA 1.016 57.305 56.287 0.003 0.000 0.936 293 K CB 0.149 32.643 32.500 -0.009 0.000 0.722 293 K HN -0.034 nan 8.250 nan 0.000 0.446 294 S N -0.434 115.290 115.700 0.041 0.000 2.634 294 S HA 0.121 4.602 4.470 0.018 0.000 0.221 294 S C 0.730 175.347 174.600 0.028 0.000 0.952 294 S CA 0.449 58.681 58.200 0.054 0.000 0.930 294 S CB 0.871 64.127 63.200 0.092 0.000 0.780 294 S HN 0.566 nan 8.310 nan 0.000 0.498 295 G N 2.125 110.934 108.800 0.016 0.000 2.160 295 G HA2 -0.258 3.713 3.960 0.018 0.000 0.251 295 G HA3 -0.258 3.713 3.960 0.018 0.000 0.251 295 G C -0.202 174.702 174.900 0.007 0.000 1.008 295 G CA 0.031 45.137 45.100 0.010 0.000 0.724 295 G HN 0.476 nan 8.290 nan 0.000 0.514 296 K N 0.018 120.421 120.400 0.006 0.000 2.156 296 K HA 0.518 4.849 4.320 0.018 0.000 0.250 296 K C 0.258 176.853 176.600 -0.009 0.000 0.955 296 K CA -1.034 55.253 56.287 0.000 0.000 0.855 296 K CB 1.341 33.842 32.500 0.003 0.000 1.101 296 K HN -0.054 nan 8.250 nan 0.000 0.434 297 K N 2.839 123.231 120.400 -0.014 0.000 2.326 297 K HA 0.183 4.514 4.320 0.018 0.000 0.275 297 K C -2.139 174.435 176.600 -0.043 0.000 1.018 297 K CA -1.508 54.766 56.287 -0.022 0.000 0.962 297 K CB 0.362 32.850 32.500 -0.019 0.000 0.953 297 K HN 0.472 nan 8.250 nan 0.000 0.475 298 P HA 0.196 nan 4.420 nan 0.000 0.276 298 P C -0.084 177.115 177.300 -0.168 0.000 1.261 298 P CA -0.531 62.522 63.100 -0.078 0.000 0.800 298 P CB 0.584 32.265 31.700 -0.031 0.000 1.066 299 I N 1.188 121.559 120.570 -0.332 0.000 2.529 299 I HA 0.083 4.264 4.170 0.018 0.000 0.284 299 I C 0.805 176.601 176.117 -0.536 0.000 1.082 299 I CA 0.078 61.008 61.300 -0.616 0.000 1.406 299 I CB -0.423 36.751 38.000 -1.376 0.000 1.405 299 I HN 0.328 nan 8.210 nan 0.000 0.548 300 D N 5.810 126.023 120.400 -0.311 0.000 2.441 300 D HA 0.090 4.741 4.640 0.018 0.000 0.221 300 D C 0.695 176.983 176.300 -0.019 0.000 1.156 300 D CA -0.287 53.654 54.000 -0.098 0.000 0.896 300 D CB 0.282 41.088 40.800 0.010 0.000 1.028 300 D HN 0.369 nan 8.370 nan 0.000 0.509 301 W N 3.063 124.449 121.300 0.143 0.000 2.465 301 W HA -0.060 4.611 4.660 0.019 0.000 0.268 301 W C 2.243 179.160 176.519 0.663 0.000 1.242 301 W CA 0.338 57.814 57.345 0.219 0.000 1.248 301 W CB 0.082 29.541 29.460 -0.002 0.000 1.118 301 W HN 0.459 nan 8.180 nan 0.000 0.587 302 K N 1.279 122.048 120.400 0.616 0.000 2.444 302 K HA -0.042 4.289 4.320 0.018 0.000 0.193 302 K C 0.573 177.300 176.600 0.213 0.000 1.024 302 K CA 0.515 56.994 56.287 0.319 0.000 1.077 302 K CB -0.232 32.292 32.500 0.041 0.000 0.833 302 K HN 0.054 nan 8.250 nan 0.000 0.517 303 E N 2.071 122.438 120.200 0.278 0.000 1.802 303 E HA 0.133 4.494 4.350 0.018 0.000 0.265 303 E C -0.989 175.755 176.600 0.241 0.000 1.168 303 E CA -0.191 56.330 56.400 0.200 0.000 1.033 303 E CB 0.037 29.832 29.700 0.158 0.000 1.095 303 E HN 0.316 nan 8.360 nan 0.000 0.436 304 L N 0.000 121.321 121.223 0.163 0.000 2.949 304 L HA 0.000 4.351 4.340 0.018 0.000 0.249 304 L CA 0.000 54.922 54.840 0.137 0.000 0.813 304 L CB 0.000 42.074 42.059 0.024 0.000 0.961 304 L HN 0.000 nan 8.230 nan 0.000 0.502