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_B 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 0.000 176.602 176.600 0.003 0.000 1.382 83 E CA 0.000 56.348 56.400 -0.086 0.000 0.976 83 E CB 0.000 29.702 29.700 0.004 0.000 0.812 84 F N -2.337 117.677 119.950 0.106 0.000 2.749 84 F HA 0.672 5.198 4.527 -0.000 0.000 0.300 84 F C 0.444 176.299 175.800 0.091 0.000 1.103 84 F CA -1.137 56.937 58.000 0.123 0.000 1.342 84 F CB 0.244 39.364 39.000 0.201 0.000 1.098 84 F HN 0.152 nan 8.300 nan 0.000 0.586 85 F N 1.936 121.782 119.950 -0.172 0.000 2.427 85 F HA 0.707 5.233 4.527 -0.001 0.000 0.348 85 F C 0.818 176.540 175.800 -0.130 0.000 1.125 85 F CA -1.458 56.435 58.000 -0.178 0.000 0.989 85 F CB 1.081 39.881 39.000 -0.334 0.000 1.165 85 F HN 0.062 nan 8.300 nan 0.000 0.442 86 G N 3.870 112.630 108.800 -0.067 0.000 2.353 86 G HA2 -0.016 3.944 3.960 -0.000 0.000 0.239 86 G HA3 -0.016 3.944 3.960 -0.000 0.000 0.239 86 G C 0.635 175.706 174.900 0.286 0.000 1.295 86 G CA -0.141 45.015 45.100 0.094 0.000 0.884 86 G HN 0.803 nan 8.290 nan 0.000 0.537 87 E N 1.285 121.595 120.200 0.183 0.000 2.077 87 E HA -0.194 4.155 4.350 -0.000 0.000 0.193 87 E C 2.749 179.408 176.600 0.097 0.000 0.989 87 E CA 1.922 58.393 56.400 0.120 0.000 0.800 87 E CB -0.206 29.525 29.700 0.051 0.000 0.746 87 E HN 0.532 nan 8.360 nan 0.000 0.452 88 S N -1.019 114.747 115.700 0.110 0.000 2.383 88 S HA -0.144 4.326 4.470 -0.000 0.000 0.227 88 S C 1.959 176.522 174.600 -0.063 0.000 1.026 88 S CA 0.947 59.136 58.200 -0.019 0.000 0.981 88 S CB -0.919 62.241 63.200 -0.067 0.000 0.818 88 S HN 0.420 nan 8.310 nan 0.000 0.472 89 W N 2.087 123.400 121.300 0.023 0.000 2.381 89 W HA 0.247 4.907 4.660 -0.001 0.000 0.301 89 W C 2.695 179.321 176.519 0.178 0.000 1.205 89 W CA 0.678 58.070 57.345 0.079 0.000 1.285 89 W CB -0.355 29.132 29.460 0.045 0.000 1.133 89 W HN 0.249 nan 8.180 nan 0.000 0.521 90 K N 1.310 121.981 120.400 0.451 0.000 2.063 90 K HA -0.258 4.062 4.320 -0.000 0.000 0.208 90 K C 2.122 178.618 176.600 -0.174 0.000 1.048 90 K CA 1.801 58.133 56.287 0.075 0.000 0.928 90 K CB -0.327 32.206 32.500 0.056 0.000 0.713 90 K HN 0.018 nan 8.250 nan 0.000 0.442 91 K N -0.228 120.051 120.400 -0.202 0.000 2.044 91 K HA -0.208 4.112 4.320 -0.000 0.000 0.210 91 K C 1.717 178.025 176.600 -0.485 0.000 1.049 91 K CA 1.772 57.831 56.287 -0.381 0.000 0.927 91 K CB -0.076 32.121 32.500 -0.504 0.000 0.713 91 K HN 0.385 nan 8.250 nan 0.000 0.443 92 H N -0.791 118.103 119.070 -0.295 0.000 2.563 92 H HA 0.092 4.648 4.556 -0.000 0.000 0.264 92 H C 1.576 176.690 175.328 -0.356 0.000 0.957 92 H CA 0.643 56.432 56.048 -0.432 0.000 1.173 92 H CB 0.506 29.620 29.762 -1.079 0.000 1.420 92 H HN 0.208 nan 8.280 nan 0.000 0.551 93 L N 0.408 121.513 121.223 -0.196 0.000 2.701 93 L HA 0.029 4.369 4.340 -0.000 0.000 0.238 93 L C 2.248 178.760 176.870 -0.597 0.000 1.106 93 L CA 0.335 55.080 54.840 -0.159 0.000 0.898 93 L CB 0.177 42.347 42.059 0.185 0.000 1.188 93 L HN 0.098 nan 8.230 nan 0.000 0.508 94 S N 0.088 115.262 115.700 -0.876 0.000 2.442 94 S HA -0.126 4.344 4.470 -0.000 0.000 0.236 94 S C 2.040 176.131 174.600 -0.850 0.000 1.007 94 S CA 1.009 58.325 58.200 -1.474 0.000 0.965 94 S CB -0.784 61.929 63.200 -0.812 0.000 0.773 94 S HN 0.423 nan 8.310 nan 0.000 0.504 95 G N 1.640 110.181 108.800 -0.432 0.000 2.462 95 G HA2 -0.174 3.785 3.960 -0.000 0.000 0.220 95 G HA3 -0.174 3.785 3.960 -0.000 0.000 0.220 95 G C 1.469 176.282 174.900 -0.145 0.000 1.121 95 G CA 0.757 45.736 45.100 -0.202 0.000 0.758 95 G HN 0.504 nan 8.290 nan 0.000 0.559 96 E N 0.269 120.351 120.200 -0.196 0.000 2.208 96 E HA 0.016 4.365 4.350 -0.000 0.000 0.193 96 E C 2.162 178.653 176.600 -0.182 0.000 0.988 96 E CA 0.156 56.557 56.400 0.002 0.000 0.828 96 E CB -0.355 29.529 29.700 0.307 0.000 0.763 96 E HN 0.673 nan 8.360 nan 0.000 0.478 97 F N 0.491 120.115 119.950 -0.543 0.000 2.134 97 F HA -0.103 4.424 4.527 -0.001 0.000 0.299 97 F C 2.350 177.971 175.800 -0.297 0.000 1.097 97 F CA 0.661 58.178 58.000 -0.805 0.000 1.264 97 F CB -0.177 38.456 39.000 -0.612 0.000 1.001 97 F HN 0.143 nan 8.300 nan 0.000 0.479 98 G N 0.253 109.063 108.800 0.018 0.000 2.813 98 G HA2 -0.054 3.905 3.960 -0.000 0.000 0.209 98 G HA3 -0.054 3.905 3.960 -0.000 0.000 0.209 98 G C 0.462 175.383 174.900 0.035 0.000 1.150 98 G CA -0.239 44.880 45.100 0.032 0.000 0.785 98 G HN 0.145 nan 8.290 nan 0.000 0.535 99 K N 0.820 121.238 120.400 0.031 0.000 2.436 99 K HA 0.118 4.438 4.320 -0.000 0.000 0.275 99 K C -1.532 175.088 176.600 0.032 0.000 0.999 99 K CA -1.272 55.059 56.287 0.072 0.000 0.980 99 K CB 1.155 33.766 32.500 0.185 0.000 0.919 99 K HN -0.114 nan 8.250 nan 0.000 0.484 100 P HA -0.233 nan 4.420 nan 0.000 0.216 100 P C 0.983 178.314 177.300 0.051 0.000 1.153 100 P CA 1.408 64.548 63.100 0.068 0.000 0.858 100 P CB -0.082 31.675 31.700 0.095 0.000 0.789 101 Y N -2.312 118.042 120.300 0.091 0.000 2.274 101 Y HA -0.130 4.420 4.550 -0.000 0.000 0.290 101 Y C 2.077 178.002 175.900 0.042 0.000 1.145 101 Y CA 0.783 58.918 58.100 0.059 0.000 1.203 101 Y CB -1.492 37.020 38.460 0.086 0.000 0.984 101 Y HN -0.131 nan 8.280 nan 0.000 0.533 102 F N 0.863 120.157 119.950 -1.092 0.000 2.128 102 F HA -0.062 4.464 4.527 -0.001 0.000 0.295 102 F C 2.062 177.621 175.800 -0.403 0.000 1.100 102 F CA 1.497 58.985 58.000 -0.853 0.000 1.260 102 F CB -0.335 38.224 39.000 -0.736 0.000 1.009 102 F HN 0.045 nan 8.300 nan 0.000 0.476 103 I N 0.348 120.848 120.570 -0.118 0.000 2.226 103 I HA -0.330 3.839 4.170 -0.000 0.000 0.245 103 I C 2.496 178.518 176.117 -0.159 0.000 1.100 103 I CA 1.620 62.860 61.300 -0.100 0.000 1.374 103 I CB -0.604 37.383 38.000 -0.021 0.000 1.057 103 I HN 0.092 nan 8.210 nan 0.000 0.413 104 K N 1.157 121.477 120.400 -0.133 0.000 2.032 104 K HA -0.251 4.069 4.320 -0.000 0.000 0.209 104 K C 2.249 178.756 176.600 -0.155 0.000 1.048 104 K CA 1.682 57.910 56.287 -0.099 0.000 0.927 104 K CB -0.195 32.276 32.500 -0.047 0.000 0.712 104 K HN 0.145 nan 8.250 nan 0.000 0.441 105 L N 1.111 122.156 121.223 -0.297 0.000 2.017 105 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 105 L C 2.218 178.833 176.870 -0.425 0.000 1.073 105 L CA 1.700 56.282 54.840 -0.430 0.000 0.745 105 L CB -0.445 41.178 42.059 -0.728 0.000 0.894 105 L HN 0.261 nan 8.230 nan 0.000 0.432 106 M N -0.316 118.969 119.600 -0.525 0.000 2.108 106 M HA -0.133 4.347 4.480 -0.000 0.000 0.261 106 M C 2.304 178.490 176.300 -0.190 0.000 1.066 106 M CA 1.709 56.787 55.300 -0.370 0.000 1.107 106 M CB -2.211 30.189 32.600 -0.333 0.000 1.356 106 M HN 0.469 nan 8.290 nan 0.000 0.406 107 G N -0.657 108.059 108.800 -0.139 0.000 2.418 107 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.217 107 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.217 107 G C 1.464 176.334 174.900 -0.050 0.000 1.158 107 G CA 0.620 45.676 45.100 -0.073 0.000 0.771 107 G HN 0.426 nan 8.290 nan 0.000 0.545 108 F N 1.436 121.280 119.950 -0.177 0.000 2.102 108 F HA -0.094 4.433 4.527 -0.000 0.000 0.298 108 F C 2.656 178.350 175.800 -0.178 0.000 1.105 108 F CA 1.614 59.511 58.000 -0.171 0.000 1.239 108 F CB -0.391 38.477 39.000 -0.220 0.000 0.991 108 F HN 0.002 nan 8.300 nan 0.000 0.474 109 V N 0.910 120.673 119.914 -0.251 0.000 2.343 109 V HA -0.310 3.810 4.120 -0.000 0.000 0.247 109 V C 2.815 178.776 176.094 -0.223 0.000 1.051 109 V CA 1.825 63.964 62.300 -0.269 0.000 1.036 109 V CB -1.736 30.075 31.823 -0.020 0.000 0.654 109 V HN 0.521 nan 8.190 nan 0.000 0.451 110 A N -0.150 122.571 122.820 -0.166 0.000 1.908 110 A HA -0.274 4.046 4.320 -0.000 0.000 0.218 110 A C 2.202 179.691 177.584 -0.159 0.000 1.181 110 A CA 2.164 54.123 52.037 -0.131 0.000 0.627 110 A CB -0.506 18.434 19.000 -0.100 0.000 0.818 110 A HN 0.546 nan 8.150 nan 0.000 0.445 111 E N 0.005 120.097 120.200 -0.181 0.000 2.106 111 E HA -0.135 4.214 4.350 -0.000 0.000 0.192 111 E C 1.988 178.516 176.600 -0.120 0.000 0.984 111 E CA 1.254 57.572 56.400 -0.138 0.000 0.806 111 E CB -0.148 29.506 29.700 -0.076 0.000 0.750 111 E HN 0.566 nan 8.360 nan 0.000 0.458 112 E N 0.259 120.310 120.200 -0.247 0.000 2.085 112 E HA -0.177 4.173 4.350 -0.000 0.000 0.194 112 E C 2.165 178.776 176.600 0.018 0.000 0.994 112 E CA 0.911 57.260 56.400 -0.086 0.000 0.801 112 E CB -0.176 29.344 29.700 -0.299 0.000 0.743 112 E HN 0.288 nan 8.360 nan 0.000 0.453 113 R N 0.702 121.154 120.500 -0.080 0.000 2.152 113 R HA -0.067 4.272 4.340 -0.000 0.000 0.232 113 R C 2.303 178.514 176.300 -0.148 0.000 1.117 113 R CA 0.809 56.861 56.100 -0.079 0.000 0.981 113 R CB -0.060 30.194 30.300 -0.077 0.000 0.870 113 R HN 0.104 nan 8.270 nan 0.000 0.451 114 K N -0.526 119.715 120.400 -0.264 0.000 2.097 114 K HA -0.105 4.215 4.320 -0.000 0.000 0.205 114 K C 1.480 177.750 176.600 -0.549 0.000 1.050 114 K CA 1.011 57.022 56.287 -0.459 0.000 0.938 114 K CB 0.053 32.128 32.500 -0.708 0.000 0.718 114 K HN 0.388 nan 8.250 nan 0.000 0.442 115 H N -2.137 116.807 119.070 -0.210 0.000 2.885 115 H HA 0.165 4.720 4.556 -0.000 0.000 0.260 115 H C -0.053 174.843 175.328 -0.720 0.000 0.985 115 H CA 0.315 56.080 56.048 -0.472 0.000 1.210 115 H CB 0.547 29.954 29.762 -0.592 0.000 1.466 115 H HN 0.027 nan 8.280 nan 0.000 0.493 116 Y N -0.081 120.223 120.300 0.007 0.000 2.638 116 Y HA 0.323 4.873 4.550 -0.000 0.000 0.339 116 Y C 0.330 176.170 175.900 -0.100 0.000 1.084 116 Y CA -1.061 57.020 58.100 -0.032 0.000 1.068 116 Y CB 1.047 39.491 38.460 -0.027 0.000 1.294 116 Y HN -0.296 nan 8.280 nan 0.000 0.480 117 T N 2.252 116.824 114.554 0.031 0.000 2.780 117 T HA 0.497 4.847 4.350 -0.000 0.000 0.294 117 T C -0.681 173.799 174.700 -0.366 0.000 0.949 117 T CA -0.370 61.620 62.100 -0.184 0.000 1.074 117 T CB 0.192 68.918 68.868 -0.238 0.000 0.910 117 T HN 0.299 nan 8.240 nan 0.000 0.501 118 V N 4.617 124.324 119.914 -0.346 0.000 2.555 118 V HA 0.483 4.602 4.120 -0.000 0.000 0.302 118 V C -1.103 174.794 176.094 -0.328 0.000 1.038 118 V CA -0.925 61.187 62.300 -0.312 0.000 0.887 118 V CB 1.320 33.114 31.823 -0.049 0.000 0.991 118 V HN 0.730 nan 8.190 nan 0.000 0.434 119 Y N 5.273 125.532 120.300 -0.068 0.000 2.446 119 Y HA 0.602 5.152 4.550 -0.001 0.000 0.338 119 Y C -2.076 173.764 175.900 -0.101 0.000 1.055 119 Y CA -3.092 54.965 58.100 -0.071 0.000 1.101 119 Y CB 1.408 39.825 38.460 -0.071 0.000 1.221 119 Y HN 0.409 nan 8.280 nan 0.000 0.460 120 P HA 0.190 nan 4.420 nan 0.000 0.275 120 P C -2.666 174.682 177.300 0.079 0.000 1.266 120 P CA -1.616 61.535 63.100 0.085 0.000 0.793 120 P CB 0.169 31.841 31.700 -0.046 0.000 1.074 121 P HA 0.033 nan 4.420 nan 0.000 0.269 121 P C -1.797 175.532 177.300 0.048 0.000 1.211 121 P CA -0.621 62.549 63.100 0.117 0.000 0.781 121 P CB -1.060 30.771 31.700 0.219 0.000 0.877 122 P HA -0.192 nan 4.420 nan 0.000 0.219 122 P C 1.056 178.321 177.300 -0.058 0.000 1.146 122 P CA 1.622 64.715 63.100 -0.012 0.000 0.808 122 P CB -0.512 31.190 31.700 0.004 0.000 0.779 123 H N -1.642 117.386 119.070 -0.071 0.000 2.539 123 H HA 0.208 4.764 4.556 -0.000 0.000 0.267 123 H C 0.797 176.141 175.328 0.027 0.000 0.982 123 H CA 0.474 56.519 56.048 -0.004 0.000 1.146 123 H CB -0.435 29.369 29.762 0.070 0.000 1.382 123 H HN 0.230 nan 8.280 nan 0.000 0.577 124 Q N 0.575 120.159 119.800 -0.362 0.000 2.135 124 Q HA 0.211 4.551 4.340 -0.000 0.000 0.222 124 Q C 1.276 177.132 176.000 -0.240 0.000 0.808 124 Q CA -0.107 55.507 55.803 -0.316 0.000 1.049 124 Q CB 1.443 29.951 28.738 -0.383 0.000 1.168 124 Q HN 0.152 nan 8.270 nan 0.000 0.483 125 V N -0.287 119.451 119.914 -0.294 0.000 2.515 125 V HA -0.130 3.989 4.120 -0.000 0.000 0.250 125 V C 0.893 176.607 176.094 -0.633 0.000 1.058 125 V CA 1.666 63.658 62.300 -0.512 0.000 1.064 125 V CB -0.167 31.248 31.823 -0.681 0.000 0.675 125 V HN 0.349 nan 8.190 nan 0.000 0.461 126 F N -0.722 119.131 119.950 -0.161 0.000 2.791 126 F HA 0.203 4.730 4.527 -0.000 0.000 0.308 126 F C 1.831 177.171 175.800 -0.768 0.000 1.138 126 F CA -0.118 57.508 58.000 -0.623 0.000 1.294 126 F CB -0.440 38.234 39.000 -0.544 0.000 0.975 126 F HN -0.088 nan 8.300 nan 0.000 0.512 127 T N 0.636 115.013 114.554 -0.295 0.000 2.778 127 T HA -0.238 4.112 4.350 -0.000 0.000 0.269 127 T C 1.896 176.427 174.700 -0.282 0.000 1.050 127 T CA 1.842 63.810 62.100 -0.221 0.000 1.137 127 T CB -0.318 68.464 68.868 -0.144 0.000 0.860 127 T HN 0.660 nan 8.240 nan 0.000 0.468 128 W N 2.379 123.502 121.300 -0.295 0.000 2.538 128 W HA -0.038 4.622 4.660 0.000 0.000 0.254 128 W C 1.493 177.578 176.519 -0.723 0.000 1.249 128 W CA 1.288 58.403 57.345 -0.384 0.000 1.253 128 W CB -1.626 27.630 29.460 -0.340 0.000 1.130 128 W HN 0.377 nan 8.180 nan 0.000 0.618 129 T N -2.108 111.645 114.554 -1.335 0.000 3.107 129 T HA 0.088 4.438 4.350 -0.000 0.000 0.249 129 T C 1.444 175.665 174.700 -0.799 0.000 1.096 129 T CA 0.389 61.448 62.100 -1.735 0.000 1.012 129 T CB -0.108 67.676 68.868 -1.806 0.000 0.977 129 T HN 0.255 nan 8.240 nan 0.000 0.527 130 Q N -0.516 119.025 119.800 -0.432 0.000 2.247 130 Q HA 0.330 4.670 4.340 -0.000 0.000 0.211 130 Q C 1.221 177.209 176.000 -0.021 0.000 0.861 130 Q CA -0.051 55.659 55.803 -0.154 0.000 0.949 130 Q CB 0.334 29.003 28.738 -0.115 0.000 1.115 130 Q HN 0.399 nan 8.270 nan 0.000 0.507 131 M N -0.653 118.949 119.600 0.003 0.000 2.567 131 M HA 0.139 4.618 4.480 -0.000 0.000 0.261 131 M C 1.001 177.384 176.300 0.139 0.000 1.180 131 M CA 0.373 55.719 55.300 0.077 0.000 1.143 131 M CB 0.054 32.704 32.600 0.083 0.000 1.319 131 M HN 0.194 nan 8.290 nan 0.000 0.490 132 C N -2.220 117.215 119.300 0.225 0.000 3.318 132 C HA 0.586 5.046 4.460 -0.000 0.000 0.322 132 C C -0.446 174.773 174.990 0.382 0.000 1.398 132 C CA -1.552 57.617 59.018 0.251 0.000 1.339 132 C CB 1.438 29.311 27.740 0.221 0.000 1.668 132 C HN 0.388 nan 8.230 nan 0.000 0.462 133 D N 0.381 120.911 120.400 0.216 0.000 2.382 133 D HA 0.081 4.721 4.640 -0.000 0.000 0.245 133 D C 1.022 177.272 176.300 -0.083 0.000 1.120 133 D CA 0.120 54.177 54.000 0.096 0.000 0.890 133 D CB 1.055 41.877 40.800 0.035 0.000 1.201 133 D HN 0.721 nan 8.370 nan 0.000 0.433 134 I N 3.592 123.799 120.570 -0.604 0.000 2.335 134 I HA -0.275 3.895 4.170 -0.000 0.000 0.251 134 I C 2.285 178.169 176.117 -0.389 0.000 1.129 134 I CA 1.275 61.920 61.300 -1.091 0.000 1.402 134 I CB 0.025 36.982 38.000 -1.739 0.000 1.069 134 I HN 0.461 nan 8.210 nan 0.000 0.424 135 K N -0.562 119.726 120.400 -0.186 0.000 2.442 135 K HA -0.137 4.183 4.320 -0.000 0.000 0.198 135 K C 0.689 177.287 176.600 -0.004 0.000 1.042 135 K CA 1.333 57.607 56.287 -0.023 0.000 0.958 135 K CB -0.155 32.353 32.500 0.014 0.000 0.766 135 K HN 0.286 nan 8.250 nan 0.000 0.474 136 D N 1.337 121.733 120.400 -0.006 0.000 2.349 136 D HA 0.060 4.700 4.640 -0.000 0.000 0.214 136 D C -0.142 176.183 176.300 0.042 0.000 1.063 136 D CA -0.017 53.999 54.000 0.028 0.000 0.847 136 D CB 0.479 41.308 40.800 0.048 0.000 0.933 136 D HN -0.045 nan 8.370 nan 0.000 0.513 137 V N 1.393 121.331 119.914 0.040 0.000 2.599 137 V HA -0.025 4.095 4.120 -0.000 0.000 0.300 137 V C 1.416 177.512 176.094 0.004 0.000 1.034 137 V CA 0.708 63.041 62.300 0.056 0.000 1.115 137 V CB 1.339 33.211 31.823 0.081 0.000 0.934 137 V HN -0.011 nan 8.190 nan 0.000 0.485 138 K N 2.967 123.355 120.400 -0.020 0.000 2.424 138 K HA 0.350 4.670 4.320 -0.000 0.000 0.198 138 K C -0.482 176.060 176.600 -0.097 0.000 1.190 138 K CA 0.245 56.505 56.287 -0.045 0.000 0.935 138 K CB 1.269 33.743 32.500 -0.044 0.000 1.087 138 K HN 0.485 nan 8.250 nan 0.000 0.524 139 V N 1.634 121.475 119.914 -0.122 0.000 2.888 139 V HA 0.341 4.460 4.120 -0.000 0.000 0.309 139 V C -1.077 174.891 176.094 -0.209 0.000 1.114 139 V CA -0.976 61.224 62.300 -0.166 0.000 0.940 139 V CB 2.414 34.190 31.823 -0.079 0.000 1.021 139 V HN -0.234 nan 8.190 nan 0.000 0.426 140 V N 5.234 124.935 119.914 -0.354 0.000 2.443 140 V HA 0.511 4.631 4.120 -0.000 0.000 0.293 140 V C -0.392 175.576 176.094 -0.211 0.000 1.021 140 V CA -0.314 61.812 62.300 -0.291 0.000 0.848 140 V CB 1.683 33.215 31.823 -0.486 0.000 0.998 140 V HN 0.695 nan 8.190 nan 0.000 0.424 141 I N 5.983 126.450 120.570 -0.171 0.000 2.312 141 I HA 0.413 4.582 4.170 -0.000 0.000 0.290 141 I C -0.514 175.494 176.117 -0.181 0.000 1.008 141 I CA -0.288 60.827 61.300 -0.309 0.000 1.226 141 I CB 1.379 39.163 38.000 -0.359 0.000 1.371 141 I HN 0.381 nan 8.210 nan 0.000 0.468 142 L N 6.076 127.198 121.223 -0.168 0.000 2.296 142 L HA 0.648 4.988 4.340 -0.000 0.000 0.286 142 L C 0.542 177.433 176.870 0.035 0.000 1.023 142 L CA -0.106 54.701 54.840 -0.054 0.000 0.812 142 L CB 1.670 43.732 42.059 0.005 0.000 1.223 142 L HN 0.679 nan 8.230 nan 0.000 0.421 143 G N 1.088 109.890 108.800 0.002 0.000 2.938 143 G HA2 0.272 4.231 3.960 -0.000 0.000 0.258 143 G HA3 0.272 4.231 3.960 -0.000 0.000 0.258 143 G C -0.160 174.744 174.900 0.007 0.000 1.356 143 G CA -0.178 44.942 45.100 0.034 0.000 1.052 143 G HN 0.572 nan 8.290 nan 0.000 0.550 144 Q N -1.320 118.479 119.800 -0.003 0.000 2.103 144 Q HA 0.157 4.497 4.340 -0.000 0.000 0.193 144 Q C -0.209 175.697 176.000 -0.157 0.000 0.986 144 Q CA 1.120 56.913 55.803 -0.016 0.000 0.834 144 Q CB 0.270 29.003 28.738 -0.008 0.000 0.915 144 Q HN 0.643 nan 8.270 nan 0.000 0.483 145 D N -0.815 119.447 120.400 -0.230 0.000 2.643 145 D HA 0.371 5.011 4.640 -0.000 0.000 0.283 145 D C -2.826 173.285 176.300 -0.315 0.000 1.242 145 D CA -1.878 51.969 54.000 -0.255 0.000 0.863 145 D CB 0.929 41.609 40.800 -0.200 0.000 1.382 145 D HN -0.010 nan 8.370 nan 0.000 0.444 146 P HA 0.165 nan 4.420 nan 0.000 0.272 146 P C -0.523 176.638 177.300 -0.233 0.000 1.240 146 P CA -0.121 62.803 63.100 -0.294 0.000 0.791 146 P CB 0.041 31.632 31.700 -0.182 0.000 0.978 147 Y N 0.943 121.132 120.300 -0.184 0.000 2.805 147 Y HA -0.064 4.485 4.550 -0.001 0.000 0.337 147 Y C 2.097 177.891 175.900 -0.177 0.000 1.252 147 Y CA 0.894 58.854 58.100 -0.233 0.000 1.515 147 Y CB -0.249 38.071 38.460 -0.234 0.000 1.305 147 Y HN 0.511 nan 8.280 nan 0.000 0.600 148 H N 0.613 119.741 119.070 0.097 0.000 2.542 148 H HA 0.395 4.951 4.556 -0.001 0.000 0.283 148 H C 0.429 175.770 175.328 0.023 0.000 1.059 148 H CA 0.176 56.281 56.048 0.094 0.000 1.162 148 H CB 0.164 29.946 29.762 0.033 0.000 1.539 148 H HN 0.681 nan 8.280 nan 0.000 0.543 149 G N 1.803 110.509 108.800 -0.157 0.000 2.441 149 G HA2 0.407 4.366 3.960 -0.000 0.000 0.334 149 G HA3 0.407 4.366 3.960 -0.000 0.000 0.334 149 G C -2.860 171.753 174.900 -0.479 0.000 1.161 149 G CA -1.834 43.170 45.100 -0.161 0.000 0.935 149 G HN -0.022 nan 8.290 nan 0.000 0.488 150 P HA 0.022 nan 4.420 nan 0.000 0.263 150 P C 0.191 177.304 177.300 -0.311 0.000 1.175 150 P CA 0.528 63.472 63.100 -0.260 0.000 0.761 150 P CB 0.259 31.964 31.700 0.008 0.000 0.794 151 N N -0.425 118.083 118.700 -0.320 0.000 2.863 151 N HA -0.260 4.479 4.740 -0.000 0.000 0.245 151 N C 0.783 176.157 175.510 -0.227 0.000 1.001 151 N CA 1.068 53.995 53.050 -0.205 0.000 0.901 151 N CB -1.281 37.134 38.487 -0.120 0.000 1.124 151 N HN 0.589 nan 8.380 nan 0.000 0.582 152 Q N 0.253 119.860 119.800 -0.322 0.000 2.042 152 Q HA 0.317 4.657 4.340 -0.000 0.000 0.194 152 Q C 0.821 176.788 176.000 -0.054 0.000 0.978 152 Q CA 0.841 56.482 55.803 -0.271 0.000 0.828 152 Q CB 0.199 28.688 28.738 -0.414 0.000 0.901 152 Q HN 0.405 nan 8.270 nan 0.000 0.461 153 A N 1.567 124.372 122.820 -0.025 0.000 2.488 153 A HA 0.079 4.399 4.320 -0.000 0.000 0.249 153 A C -0.143 177.496 177.584 0.091 0.000 1.083 153 A CA 0.335 52.426 52.037 0.089 0.000 0.768 153 A CB -0.355 18.654 19.000 0.016 0.000 1.017 153 A HN 0.661 nan 8.150 nan 0.000 0.496 154 H N 0.004 119.052 119.070 -0.037 0.000 2.865 154 H HA 0.483 5.039 4.556 -0.001 0.000 0.247 154 H C 0.735 176.018 175.328 -0.075 0.000 1.181 154 H CA 0.278 56.282 56.048 -0.074 0.000 0.975 154 H CB 0.021 29.744 29.762 -0.065 0.000 1.899 154 H HN 1.409 nan 8.280 nan 0.000 0.651 155 G N 0.678 109.307 108.800 -0.285 0.000 2.176 155 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.232 155 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.232 155 G C -0.306 174.489 174.900 -0.174 0.000 0.986 155 G CA 0.124 45.100 45.100 -0.207 0.000 0.643 155 G HN 0.362 nan 8.290 nan 0.000 0.522 156 L N 1.289 122.293 121.223 -0.365 0.000 2.349 156 L HA 0.482 4.822 4.340 -0.000 0.000 0.278 156 L C 1.476 178.242 176.870 -0.174 0.000 0.996 156 L CA -1.092 53.622 54.840 -0.209 0.000 0.825 156 L CB 1.742 43.684 42.059 -0.196 0.000 1.243 156 L HN 0.477 nan 8.230 nan 0.000 0.412 157 C N 1.242 120.444 119.300 -0.164 0.000 2.563 157 C HA 0.192 4.651 4.460 -0.000 0.000 0.411 157 C C 1.264 176.214 174.990 -0.066 0.000 1.386 157 C CA -0.233 58.605 59.018 -0.300 0.000 1.703 157 C CB -1.310 26.223 27.740 -0.344 0.000 2.596 157 C HN 0.957 nan 8.230 nan 0.000 0.605 158 F N 0.402 120.277 119.950 -0.125 0.000 2.666 158 F HA -0.218 4.309 4.527 -0.000 0.000 0.458 158 F C 1.376 177.339 175.800 0.271 0.000 0.561 158 F CA 1.395 59.409 58.000 0.022 0.000 1.129 158 F CB -1.733 37.324 39.000 0.095 0.000 1.751 158 F HN 0.917 nan 8.300 nan 0.000 0.275 159 S N 0.450 116.360 115.700 0.351 0.000 2.586 159 S HA 0.661 5.131 4.470 -0.000 0.000 0.274 159 S C -0.303 174.542 174.600 0.408 0.000 1.281 159 S CA 0.089 58.489 58.200 0.333 0.000 1.035 159 S CB 1.284 64.670 63.200 0.310 0.000 0.962 159 S HN 0.664 nan 8.310 nan 0.000 0.512 160 V N 3.045 123.096 119.914 0.228 0.000 2.760 160 V HA 0.584 4.703 4.120 -0.000 0.000 0.309 160 V C -0.661 175.377 176.094 -0.094 0.000 1.077 160 V CA -1.035 61.297 62.300 0.053 0.000 0.910 160 V CB 1.360 33.127 31.823 -0.093 0.000 1.008 160 V HN 0.890 nan 8.190 nan 0.000 0.424 161 Q N 2.516 122.130 119.800 -0.310 0.000 2.373 161 Q HA 0.411 4.750 4.340 -0.000 0.000 0.255 161 Q C -0.033 175.864 176.000 -0.172 0.000 0.980 161 Q CA -0.423 55.182 55.803 -0.330 0.000 0.882 161 Q CB 1.078 29.563 28.738 -0.421 0.000 1.249 161 Q HN 0.686 nan 8.270 nan 0.000 0.438 162 R N 2.191 122.594 120.500 -0.161 0.000 2.638 162 R HA -0.038 4.301 4.340 -0.000 0.000 0.268 162 R C -1.578 174.667 176.300 -0.091 0.000 1.006 162 R CA -0.480 55.555 56.100 -0.110 0.000 1.088 162 R CB -0.078 30.137 30.300 -0.142 0.000 0.950 162 R HN 0.483 nan 8.270 nan 0.000 0.419 163 P HA 0.098 nan 4.420 nan 0.000 0.259 163 P C -0.529 176.755 177.300 -0.026 0.000 1.530 163 P CA -0.073 63.006 63.100 -0.034 0.000 1.022 163 P CB 0.451 32.135 31.700 -0.027 0.000 1.514 164 V N 2.810 122.695 119.914 -0.049 0.000 2.540 164 V HA 0.077 4.197 4.120 -0.000 0.000 0.297 164 V C -1.941 174.136 176.094 -0.029 0.000 1.024 164 V CA -0.925 61.338 62.300 -0.061 0.000 1.105 164 V CB -0.190 31.568 31.823 -0.110 0.000 0.938 164 V HN 0.129 nan 8.190 nan 0.000 0.482 165 P HA 0.223 nan 4.420 nan 0.000 0.271 165 P C -2.601 174.696 177.300 -0.005 0.000 1.216 165 P CA -1.336 61.770 63.100 0.009 0.000 0.771 165 P CB -0.088 31.611 31.700 -0.002 0.000 0.864 166 P HA 0.075 nan 4.420 nan 0.000 0.261 166 P C -2.314 174.980 177.300 -0.011 0.000 1.183 166 P CA -0.545 62.583 63.100 0.048 0.000 0.761 166 P CB -0.752 31.055 31.700 0.177 0.000 0.785 167 P HA 0.056 nan 4.420 nan 0.000 0.272 167 P C -1.776 175.538 177.300 0.024 0.000 1.240 167 P CA -1.229 61.819 63.100 -0.088 0.000 0.791 167 P CB -0.432 31.113 31.700 -0.259 0.000 0.978 168 P HA -0.210 nan 4.420 nan 0.000 0.216 168 P C 1.443 178.754 177.300 0.020 0.000 1.154 168 P CA 1.887 65.014 63.100 0.044 0.000 0.865 168 P CB -0.258 31.470 31.700 0.047 0.000 0.789 169 S N -0.769 114.973 115.700 0.070 0.000 2.365 169 S HA -0.174 4.296 4.470 -0.000 0.000 0.225 169 S C 1.756 176.273 174.600 -0.139 0.000 1.039 169 S CA 1.220 59.421 58.200 0.001 0.000 1.033 169 S CB -1.140 62.230 63.200 0.284 0.000 0.887 169 S HN 0.069 nan 8.310 nan 0.000 0.447 170 L N 1.957 123.171 121.223 -0.015 0.000 2.056 170 L HA -0.006 4.334 4.340 -0.000 0.000 0.207 170 L C 2.028 178.743 176.870 -0.259 0.000 1.078 170 L CA 1.680 56.405 54.840 -0.192 0.000 0.749 170 L CB -0.889 41.094 42.059 -0.127 0.000 0.901 170 L HN 0.267 nan 8.230 nan 0.000 0.433 171 E N -0.433 119.745 120.200 -0.037 0.000 2.114 171 E HA -0.269 4.081 4.350 -0.000 0.000 0.199 171 E C 1.790 178.462 176.600 0.120 0.000 1.008 171 E CA 1.564 58.035 56.400 0.118 0.000 0.810 171 E CB -0.197 29.578 29.700 0.125 0.000 0.739 171 E HN 0.551 nan 8.360 nan 0.000 0.456 172 N N 0.541 119.241 118.700 0.001 0.000 2.171 172 N HA -0.070 4.669 4.740 -0.000 0.000 0.184 172 N C 1.917 177.438 175.510 0.017 0.000 1.021 172 N CA 0.738 53.798 53.050 0.016 0.000 0.854 172 N CB -0.192 38.090 38.487 -0.341 0.000 0.994 172 N HN 0.160 nan 8.380 nan 0.000 0.426 173 I N 0.313 120.751 120.570 -0.219 0.000 2.163 173 I HA -0.317 3.853 4.170 -0.000 0.000 0.243 173 I C 1.759 177.863 176.117 -0.023 0.000 1.085 173 I CA 1.226 62.474 61.300 -0.088 0.000 1.347 173 I CB -0.311 37.557 38.000 -0.221 0.000 1.044 173 I HN 0.075 nan 8.210 nan 0.000 0.408 174 Y N 0.907 121.178 120.300 -0.048 0.000 2.274 174 Y HA -0.253 4.297 4.550 -0.001 0.000 0.290 174 Y C 2.502 178.395 175.900 -0.012 0.000 1.145 174 Y CA 1.217 59.267 58.100 -0.083 0.000 1.203 174 Y CB -0.844 37.633 38.460 0.029 0.000 0.984 174 Y HN 0.130 nan 8.280 nan 0.000 0.533 175 K N 0.834 121.387 120.400 0.254 0.000 2.026 175 K HA -0.214 4.105 4.320 -0.000 0.000 0.208 175 K C 2.066 178.726 176.600 0.100 0.000 1.048 175 K CA 1.803 58.201 56.287 0.184 0.000 0.929 175 K CB -0.228 32.401 32.500 0.214 0.000 0.713 175 K HN 0.091 nan 8.250 nan 0.000 0.439 176 E N 0.487 120.811 120.200 0.207 0.000 2.077 176 E HA -0.140 4.209 4.350 -0.000 0.000 0.193 176 E C 1.917 178.460 176.600 -0.094 0.000 0.989 176 E CA 1.442 57.910 56.400 0.114 0.000 0.800 176 E CB -0.377 29.427 29.700 0.174 0.000 0.746 176 E HN 0.402 nan 8.360 nan 0.000 0.452 177 L N -0.041 120.967 121.223 -0.359 0.000 2.042 177 L HA -0.196 4.143 4.340 -0.000 0.000 0.210 177 L C 2.406 179.082 176.870 -0.324 0.000 1.076 177 L CA 1.607 56.009 54.840 -0.729 0.000 0.749 177 L CB -0.276 40.850 42.059 -1.554 0.000 0.893 177 L HN 0.116 nan 8.230 nan 0.000 0.432 178 S N -1.449 114.201 115.700 -0.084 0.000 2.453 178 S HA -0.131 4.339 4.470 -0.000 0.000 0.231 178 S C 1.918 176.547 174.600 0.048 0.000 1.005 178 S CA 1.481 59.755 58.200 0.125 0.000 0.949 178 S CB -0.224 63.093 63.200 0.196 0.000 0.774 178 S HN 0.666 nan 8.310 nan 0.000 0.510 179 T N -0.557 113.991 114.554 -0.010 0.000 2.976 179 T HA 0.024 4.374 4.350 -0.000 0.000 0.257 179 T C 1.476 176.166 174.700 -0.017 0.000 1.051 179 T CA 0.941 63.028 62.100 -0.022 0.000 1.141 179 T CB -0.317 68.515 68.868 -0.060 0.000 0.881 179 T HN 0.171 nan 8.240 nan 0.000 0.461 180 D N 1.693 122.075 120.400 -0.031 0.000 2.084 180 D HA 0.045 4.685 4.640 -0.000 0.000 0.196 180 D C 0.358 176.663 176.300 0.009 0.000 0.985 180 D CA 0.695 54.684 54.000 -0.017 0.000 0.826 180 D CB -0.154 40.641 40.800 -0.008 0.000 0.978 180 D HN 0.503 nan 8.370 nan 0.000 0.456 181 I N 1.154 121.733 120.570 0.015 0.000 2.390 181 I HA 0.145 4.315 4.170 -0.000 0.000 0.283 181 I C 1.084 177.271 176.117 0.118 0.000 1.016 181 I CA -0.377 60.970 61.300 0.079 0.000 1.151 181 I CB 1.948 40.021 38.000 0.122 0.000 1.293 181 I HN -0.025 nan 8.210 nan 0.000 0.458 182 E N 3.732 123.986 120.200 0.091 0.000 2.130 182 E HA -0.243 4.107 4.350 -0.000 0.000 0.196 182 E C 0.714 177.376 176.600 0.103 0.000 0.998 182 E CA 1.633 58.083 56.400 0.083 0.000 0.806 182 E CB 0.325 30.059 29.700 0.056 0.000 0.738 182 E HN 0.613 nan 8.360 nan 0.000 0.459 183 D N -0.299 120.172 120.400 0.117 0.000 2.349 183 D HA -0.039 4.601 4.640 -0.000 0.000 0.224 183 D C 0.071 176.450 176.300 0.132 0.000 1.029 183 D CA 0.049 54.111 54.000 0.103 0.000 0.879 183 D CB -0.276 40.578 40.800 0.091 0.000 0.906 183 D HN 0.121 nan 8.370 nan 0.000 0.528 184 F N 1.681 121.661 119.950 0.049 0.000 2.572 184 F HA 0.080 4.607 4.527 -0.001 0.000 0.370 184 F C -0.079 175.736 175.800 0.024 0.000 1.103 184 F CA -0.202 57.829 58.000 0.052 0.000 1.286 184 F CB 0.615 39.633 39.000 0.030 0.000 1.105 184 F HN -0.353 nan 8.300 nan 0.000 0.583 185 V N 6.534 125.855 119.914 -0.987 0.000 2.444 185 V HA 0.137 4.257 4.120 -0.000 0.000 0.294 185 V C -0.194 175.193 176.094 -1.179 0.000 1.022 185 V CA -0.915 60.925 62.300 -0.766 0.000 0.850 185 V CB 1.006 32.605 31.823 -0.374 0.000 0.992 185 V HN 0.704 nan 8.190 nan 0.000 0.426 186 H N 8.520 127.086 119.070 -0.839 0.000 3.046 186 H HA 0.144 4.700 4.556 -0.000 0.000 0.303 186 H C -1.487 173.517 175.328 -0.540 0.000 1.002 186 H CA -1.295 54.350 56.048 -0.672 0.000 1.460 186 H CB 1.823 31.372 29.762 -0.356 0.000 1.493 186 H HN 0.429 nan 8.280 nan 0.000 0.559 187 P HA 0.061 nan 4.420 nan 0.000 0.236 187 P C 0.721 177.913 177.300 -0.180 0.000 1.177 187 P CA 1.116 63.992 63.100 -0.373 0.000 0.773 187 P CB 0.437 31.730 31.700 -0.679 0.000 0.878 188 G N 0.676 109.531 108.800 0.092 0.000 2.143 188 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.249 188 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.249 188 G C 0.174 175.162 174.900 0.147 0.000 0.981 188 G CA 0.404 45.559 45.100 0.091 0.000 0.665 188 G HN 0.773 nan 8.290 nan 0.000 0.528 189 H N -3.984 115.174 119.070 0.148 0.000 2.918 189 H HA 0.603 5.158 4.556 -0.000 0.000 0.303 189 H C 0.654 176.089 175.328 0.178 0.000 1.380 189 H CA -0.369 55.750 56.048 0.118 0.000 1.134 189 H CB 1.310 31.097 29.762 0.041 0.000 1.842 189 H HN 0.569 nan 8.280 nan 0.000 0.533 190 G N -0.102 108.906 108.800 0.346 0.000 3.575 190 G HA2 0.009 3.968 3.960 -0.000 0.000 0.273 190 G HA3 0.009 3.968 3.960 -0.000 0.000 0.273 190 G C -0.318 174.720 174.900 0.229 0.000 1.053 190 G CA -0.060 45.189 45.100 0.248 0.000 0.803 190 G HN 0.587 nan 8.290 nan 0.000 0.528 191 D N 1.071 121.722 120.400 0.418 0.000 2.336 191 D HA 0.173 4.813 4.640 -0.000 0.000 0.249 191 D C 1.080 177.466 176.300 0.142 0.000 1.213 191 D CA -0.308 53.816 54.000 0.208 0.000 0.870 191 D CB 1.052 41.856 40.800 0.008 0.000 1.076 191 D HN 0.060 nan 8.370 nan 0.000 0.483 192 L N 2.909 124.171 121.223 0.064 0.000 2.653 192 L HA 0.049 4.389 4.340 -0.000 0.000 0.232 192 L C 2.043 178.926 176.870 0.022 0.000 1.169 192 L CA -0.190 54.561 54.840 -0.148 0.000 0.951 192 L CB -0.017 41.942 42.059 -0.168 0.000 1.181 192 L HN 0.242 nan 8.230 nan 0.000 0.460 193 S N 0.872 116.636 115.700 0.106 0.000 2.383 193 S HA -0.163 4.307 4.470 -0.000 0.000 0.229 193 S C 2.176 176.861 174.600 0.141 0.000 1.030 193 S CA 1.500 59.782 58.200 0.136 0.000 1.002 193 S CB -0.291 62.984 63.200 0.124 0.000 0.829 193 S HN 0.671 nan 8.310 nan 0.000 0.467 194 G N 0.420 109.291 108.800 0.119 0.000 2.450 194 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.220 194 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.220 194 G C 0.991 176.071 174.900 0.301 0.000 1.130 194 G CA 0.814 46.014 45.100 0.167 0.000 0.760 194 G HN 0.471 nan 8.290 nan 0.000 0.557 195 W N 0.797 122.181 121.300 0.141 0.000 2.407 195 W HA 0.281 4.941 4.660 -0.001 0.000 0.305 195 W C 2.896 179.459 176.519 0.073 0.000 1.196 195 W CA 0.332 57.734 57.345 0.096 0.000 1.311 195 W CB -1.200 28.379 29.460 0.198 0.000 1.135 195 W HN 0.293 nan 8.180 nan 0.000 0.514 196 A N 0.685 123.710 122.820 0.341 0.000 1.908 196 A HA -0.227 4.092 4.320 -0.000 0.000 0.218 196 A C 1.995 179.689 177.584 0.183 0.000 1.181 196 A CA 2.019 54.196 52.037 0.233 0.000 0.627 196 A CB -0.735 18.376 19.000 0.186 0.000 0.818 196 A HN 0.302 nan 8.150 nan 0.000 0.445 197 K N -0.499 120.000 120.400 0.165 0.000 2.209 197 K HA -0.121 4.198 4.320 -0.000 0.000 0.204 197 K C 1.800 178.466 176.600 0.110 0.000 1.048 197 K CA 1.340 57.705 56.287 0.130 0.000 0.940 197 K CB -0.109 32.460 32.500 0.114 0.000 0.729 197 K HN 0.616 nan 8.250 nan 0.000 0.451 198 Q N -0.552 119.312 119.800 0.106 0.000 2.403 198 Q HA 0.051 4.391 4.340 -0.000 0.000 0.203 198 Q C 0.500 176.516 176.000 0.028 0.000 0.932 198 Q CA 0.444 56.274 55.803 0.046 0.000 0.945 198 Q CB 0.780 29.515 28.738 -0.005 0.000 1.045 198 Q HN 0.497 nan 8.270 nan 0.000 0.511 199 G N 0.461 109.308 108.800 0.078 0.000 2.130 199 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.216 199 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.216 199 G C -0.092 174.846 174.900 0.063 0.000 0.999 199 G CA -0.243 44.907 45.100 0.083 0.000 0.686 199 G HN 0.186 nan 8.290 nan 0.000 0.515 200 V N 1.605 121.567 119.914 0.080 0.000 2.353 200 V HA 0.502 4.621 4.120 -0.000 0.000 0.264 200 V C 0.749 176.935 176.094 0.153 0.000 1.049 200 V CA -0.692 61.657 62.300 0.082 0.000 0.896 200 V CB 1.233 33.115 31.823 0.098 0.000 1.025 200 V HN 0.477 nan 8.190 nan 0.000 0.475 201 L N 7.298 128.596 121.223 0.124 0.000 2.433 201 L HA 0.303 4.643 4.340 -0.000 0.000 0.275 201 L C -0.059 176.859 176.870 0.080 0.000 1.128 201 L CA 0.579 55.510 54.840 0.152 0.000 0.875 201 L CB 0.230 42.408 42.059 0.198 0.000 1.171 201 L HN 0.544 nan 8.230 nan 0.000 0.463 202 L N 6.953 128.230 121.223 0.091 0.000 2.475 202 L HA 0.337 4.677 4.340 -0.000 0.000 0.253 202 L C -0.578 176.235 176.870 -0.095 0.000 1.137 202 L CA -0.362 54.514 54.840 0.059 0.000 1.058 202 L CB 0.575 42.721 42.059 0.145 0.000 1.382 202 L HN 0.510 nan 8.230 nan 0.000 0.416 203 L N 2.094 123.203 121.223 -0.189 0.000 2.309 203 L HA 0.519 4.859 4.340 -0.000 0.000 0.282 203 L C -0.191 176.477 176.870 -0.335 0.000 1.036 203 L CA 0.007 54.599 54.840 -0.414 0.000 0.806 203 L CB 1.218 43.010 42.059 -0.444 0.000 1.220 203 L HN 0.296 nan 8.230 nan 0.000 0.429 204 N N 2.705 121.154 118.700 -0.418 0.000 2.487 204 N HA 0.411 5.150 4.740 -0.000 0.000 0.292 204 N C 0.556 175.906 175.510 -0.267 0.000 1.108 204 N CA 0.274 53.130 53.050 -0.322 0.000 0.956 204 N CB 2.002 40.269 38.487 -0.367 0.000 1.176 204 N HN 0.801 nan 8.380 nan 0.000 0.484 205 A N 1.548 124.287 122.820 -0.135 0.000 1.933 205 A HA -0.016 4.304 4.320 -0.000 0.000 0.218 205 A C 0.717 178.297 177.584 -0.006 0.000 1.175 205 A CA 1.190 53.207 52.037 -0.034 0.000 0.628 205 A CB 0.023 19.057 19.000 0.056 0.000 0.814 205 A HN 0.404 nan 8.150 nan 0.000 0.444 206 V N 0.106 119.963 119.914 -0.095 0.000 2.459 206 V HA 0.336 4.456 4.120 -0.000 0.000 0.295 206 V C 0.542 176.352 176.094 -0.475 0.000 1.029 206 V CA -0.341 61.885 62.300 -0.125 0.000 0.874 206 V CB 1.613 33.426 31.823 -0.017 0.000 0.985 206 V HN 0.418 nan 8.190 nan 0.000 0.438 207 L N 3.598 124.141 121.223 -1.133 0.000 2.693 207 L HA 0.259 4.599 4.340 -0.000 0.000 0.235 207 L C 0.752 177.135 176.870 -0.811 0.000 1.127 207 L CA 0.295 54.445 54.840 -1.150 0.000 0.914 207 L CB 0.490 41.651 42.059 -1.497 0.000 1.193 207 L HN 0.866 nan 8.230 nan 0.000 0.502 208 T N -3.164 111.098 114.554 -0.487 0.000 2.883 208 T HA 0.690 5.039 4.350 -0.000 0.000 0.296 208 T C -0.906 173.774 174.700 -0.034 0.000 1.117 208 T CA -0.790 61.297 62.100 -0.022 0.000 1.006 208 T CB 2.841 71.963 68.868 0.423 0.000 1.191 208 T HN -0.222 nan 8.240 nan 0.000 0.508 209 V N 0.418 120.191 119.914 -0.235 0.000 2.969 209 V HA 0.599 4.718 4.120 -0.000 0.000 0.304 209 V C -0.649 175.104 176.094 -0.569 0.000 1.192 209 V CA -1.056 60.954 62.300 -0.483 0.000 0.962 209 V CB 2.145 33.869 31.823 -0.165 0.000 1.045 209 V HN 1.122 nan 8.190 nan 0.000 0.428 210 R N 4.014 124.090 120.500 -0.707 0.000 2.491 210 R HA 0.583 4.923 4.340 -0.000 0.000 0.283 210 R C 0.397 176.529 176.300 -0.280 0.000 1.072 210 R CA 0.445 56.303 56.100 -0.403 0.000 1.048 210 R CB 1.028 31.134 30.300 -0.324 0.000 0.983 210 R HN 1.098 nan 8.270 nan 0.000 0.450 211 A N 4.133 126.748 122.820 -0.342 0.000 2.580 211 A HA -0.041 4.279 4.320 -0.000 0.000 0.244 211 A C 0.196 177.667 177.584 -0.189 0.000 1.045 211 A CA 0.614 52.448 52.037 -0.339 0.000 0.761 211 A CB -0.149 18.578 19.000 -0.456 0.000 0.962 211 A HN 1.133 nan 8.150 nan 0.000 0.512 212 H N -0.030 119.116 119.070 0.127 0.000 3.415 212 H HA -0.153 4.403 4.556 -0.000 0.000 0.213 212 H C -0.365 174.755 175.328 -0.347 0.000 1.091 212 H CA 1.650 57.675 56.048 -0.039 0.000 1.182 212 H CB -1.772 28.005 29.762 0.026 0.000 1.160 212 H HN 0.915 nan 8.280 nan 0.000 0.319 213 Q N 0.196 119.827 119.800 -0.282 0.000 2.558 213 Q HA 0.672 5.012 4.340 -0.000 0.000 0.252 213 Q C -0.002 175.828 176.000 -0.284 0.000 1.015 213 Q CA -0.008 55.630 55.803 -0.275 0.000 0.720 213 Q CB 2.011 30.648 28.738 -0.168 0.000 1.215 213 Q HN 0.395 nan 8.270 nan 0.000 0.500 214 A N 2.342 124.943 122.820 -0.366 0.000 2.546 214 A HA 0.058 4.378 4.320 -0.000 0.000 0.243 214 A C 0.791 178.299 177.584 -0.126 0.000 1.063 214 A CA 0.150 52.103 52.037 -0.141 0.000 0.757 214 A CB 0.003 18.975 19.000 -0.047 0.000 0.991 214 A HN 0.865 nan 8.150 nan 0.000 0.503 215 N N 0.126 118.751 118.700 -0.125 0.000 2.708 215 N HA -0.209 4.530 4.740 -0.000 0.000 0.251 215 N C 1.185 176.651 175.510 -0.073 0.000 1.123 215 N CA 1.428 54.384 53.050 -0.156 0.000 0.739 215 N CB -1.454 36.862 38.487 -0.284 0.000 1.113 215 N HN 0.982 nan 8.380 nan 0.000 0.561 216 S N -2.040 113.628 115.700 -0.053 0.000 2.474 216 S HA -0.078 4.391 4.470 -0.000 0.000 0.235 216 S C 1.123 175.884 174.600 0.269 0.000 0.997 216 S CA 0.998 59.218 58.200 0.033 0.000 0.949 216 S CB -0.241 62.932 63.200 -0.046 0.000 0.766 216 S HN 0.669 nan 8.310 nan 0.000 0.517 217 H N 1.441 120.570 119.070 0.098 0.000 2.505 217 H HA 0.255 4.811 4.556 -0.001 0.000 0.286 217 H C 0.248 175.645 175.328 0.116 0.000 1.072 217 H CA -0.647 55.528 56.048 0.212 0.000 1.141 217 H CB 0.323 30.311 29.762 0.377 0.000 1.550 217 H HN 0.563 nan 8.280 nan 0.000 0.547 218 K N 1.395 121.872 120.400 0.129 0.000 2.295 218 K HA -0.001 4.319 4.320 -0.000 0.000 0.270 218 K C -0.028 176.583 176.600 0.019 0.000 1.011 218 K CA -0.249 56.075 56.287 0.062 0.000 0.953 218 K CB 0.782 33.258 32.500 -0.039 0.000 0.956 218 K HN 0.006 nan 8.250 nan 0.000 0.477 219 E N 1.021 121.245 120.200 0.040 0.000 2.476 219 E HA -0.199 4.151 4.350 -0.000 0.000 0.251 219 E C -0.254 176.281 176.600 -0.108 0.000 1.130 219 E CA 0.539 56.937 56.400 -0.004 0.000 0.736 219 E CB -0.884 28.818 29.700 0.003 0.000 1.298 219 E HN 0.697 nan 8.360 nan 0.000 0.400 220 R N -0.967 119.436 120.500 -0.161 0.000 2.476 220 R HA 0.267 4.607 4.340 -0.000 0.000 0.276 220 R C 1.552 177.698 176.300 -0.257 0.000 0.941 220 R CA 0.735 56.607 56.100 -0.381 0.000 1.088 220 R CB 1.290 31.090 30.300 -0.833 0.000 1.216 220 R HN 0.352 nan 8.270 nan 0.000 0.533 221 G N -0.505 108.246 108.800 -0.082 0.000 2.705 221 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.193 221 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.193 221 G C 0.812 175.827 174.900 0.191 0.000 1.015 221 G CA -0.229 44.904 45.100 0.055 0.000 0.743 221 G HN 0.288 nan 8.290 nan 0.000 0.476 222 W N 1.388 122.808 121.300 0.201 0.000 2.338 222 W HA 0.135 4.794 4.660 -0.001 0.000 0.304 222 W C 2.446 179.137 176.519 0.287 0.000 1.212 222 W CA 1.450 58.965 57.345 0.284 0.000 1.264 222 W CB 0.052 29.624 29.460 0.188 0.000 1.142 222 W HN 0.357 nan 8.180 nan 0.000 0.512 223 E N -0.061 120.371 120.200 0.388 0.000 2.058 223 E HA -0.297 4.053 4.350 -0.000 0.000 0.194 223 E C 1.940 178.653 176.600 0.188 0.000 0.997 223 E CA 1.675 58.220 56.400 0.241 0.000 0.801 223 E CB -0.599 29.192 29.700 0.153 0.000 0.746 223 E HN 0.338 nan 8.360 nan 0.000 0.450 224 Q N -0.777 119.086 119.800 0.106 0.000 2.124 224 Q HA -0.188 4.152 4.340 -0.000 0.000 0.202 224 Q C 1.900 178.004 176.000 0.173 0.000 0.977 224 Q CA 1.254 57.011 55.803 -0.076 0.000 0.850 224 Q CB -0.144 28.218 28.738 -0.626 0.000 0.901 224 Q HN 0.312 nan 8.270 nan 0.000 0.429 225 F N 0.895 121.074 119.950 0.381 0.000 2.113 225 F HA -0.175 4.351 4.527 -0.000 0.000 0.297 225 F C 2.429 178.525 175.800 0.494 0.000 1.103 225 F CA 2.054 60.444 58.000 0.650 0.000 1.248 225 F CB -0.763 38.818 39.000 0.968 0.000 0.999 225 F HN 0.175 nan 8.300 nan 0.000 0.475 226 T N -2.624 112.125 114.554 0.324 0.000 2.915 226 T HA -0.145 4.205 4.350 -0.000 0.000 0.269 226 T C 1.631 176.354 174.700 0.038 0.000 1.071 226 T CA 1.296 63.434 62.100 0.063 0.000 1.132 226 T CB -0.638 68.266 68.868 0.061 0.000 0.878 226 T HN 0.160 nan 8.240 nan 0.000 0.479 227 D N 2.238 122.689 120.400 0.084 0.000 2.116 227 D HA -0.032 4.607 4.640 -0.000 0.000 0.193 227 D C 2.452 178.789 176.300 0.062 0.000 0.998 227 D CA 1.631 55.664 54.000 0.055 0.000 0.836 227 D CB -0.720 40.107 40.800 0.044 0.000 0.951 227 D HN 0.570 nan 8.370 nan 0.000 0.449 228 A N 0.339 123.207 122.820 0.081 0.000 1.933 228 A HA -0.136 4.184 4.320 -0.000 0.000 0.218 228 A C 2.519 180.177 177.584 0.124 0.000 1.175 228 A CA 1.306 53.409 52.037 0.111 0.000 0.628 228 A CB -0.660 18.437 19.000 0.161 0.000 0.814 228 A HN 0.159 nan 8.150 nan 0.000 0.444 229 V N -0.444 119.499 119.914 0.047 0.000 2.261 229 V HA -0.229 3.890 4.120 -0.000 0.000 0.246 229 V C 2.552 178.783 176.094 0.228 0.000 1.047 229 V CA 2.006 64.401 62.300 0.159 0.000 1.015 229 V CB -0.928 30.953 31.823 0.097 0.000 0.642 229 V HN 0.361 nan 8.190 nan 0.000 0.446 230 V N -0.244 119.759 119.914 0.148 0.000 2.343 230 V HA -0.260 3.860 4.120 -0.000 0.000 0.247 230 V C 2.692 178.853 176.094 0.112 0.000 1.051 230 V CA 2.377 64.768 62.300 0.152 0.000 1.036 230 V CB -0.681 31.177 31.823 0.058 0.000 0.654 230 V HN 0.615 nan 8.190 nan 0.000 0.451 231 S N -1.588 114.170 115.700 0.096 0.000 2.368 231 S HA -0.265 4.204 4.470 -0.000 0.000 0.225 231 S C 1.659 176.318 174.600 0.098 0.000 1.030 231 S CA 1.876 60.117 58.200 0.068 0.000 0.999 231 S CB -0.456 62.785 63.200 0.067 0.000 0.844 231 S HN 0.709 nan 8.310 nan 0.000 0.459 232 W N 1.774 123.088 121.300 0.024 0.000 2.355 232 W HA -0.052 4.607 4.660 -0.000 0.000 0.309 232 W C 1.901 178.412 176.519 -0.012 0.000 1.206 232 W CA 1.544 58.893 57.345 0.006 0.000 1.284 232 W CB -0.474 28.995 29.460 0.016 0.000 1.145 232 W HN 0.279 nan 8.180 nan 0.000 0.502 233 L N 0.436 121.854 121.223 0.325 0.000 2.042 233 L HA -0.283 4.057 4.340 -0.000 0.000 0.210 233 L C 2.310 179.161 176.870 -0.031 0.000 1.076 233 L CA 1.906 56.846 54.840 0.166 0.000 0.749 233 L CB -1.259 40.943 42.059 0.239 0.000 0.893 233 L HN 0.124 nan 8.230 nan 0.000 0.432 234 N N -0.039 118.647 118.700 -0.023 0.000 2.104 234 N HA -0.285 4.455 4.740 -0.000 0.000 0.190 234 N C 1.892 177.452 175.510 0.083 0.000 1.024 234 N CA 1.666 54.696 53.050 -0.034 0.000 0.853 234 N CB -0.009 38.438 38.487 -0.067 0.000 1.008 234 N HN 0.342 nan 8.380 nan 0.000 0.424 235 Q N -0.874 118.857 119.800 -0.115 0.000 2.250 235 Q HA 0.090 4.430 4.340 -0.000 0.000 0.200 235 Q C 0.350 176.158 176.000 -0.321 0.000 0.941 235 Q CA 1.048 56.735 55.803 -0.194 0.000 0.872 235 Q CB 0.189 28.789 28.738 -0.229 0.000 0.965 235 Q HN 0.451 nan 8.270 nan 0.000 0.480 236 N N -0.224 118.131 118.700 -0.575 0.000 2.204 236 N HA 0.072 4.812 4.740 -0.000 0.000 0.219 236 N C -0.926 174.315 175.510 -0.450 0.000 1.151 236 N CA 0.091 52.695 53.050 -0.744 0.000 0.867 236 N CB 1.365 38.837 38.487 -1.692 0.000 1.043 236 N HN 0.143 nan 8.380 nan 0.000 0.516 237 S N -0.083 115.505 115.700 -0.187 0.000 2.806 237 S HA 0.542 5.012 4.470 -0.000 0.000 0.306 237 S C -1.455 173.211 174.600 0.110 0.000 1.167 237 S CA -1.015 57.182 58.200 -0.005 0.000 0.847 237 S CB 1.847 65.084 63.200 0.062 0.000 1.216 237 S HN 0.192 nan 8.310 nan 0.000 0.532 238 N N -1.232 117.515 118.700 0.078 0.000 2.308 238 N HA 0.445 5.185 4.740 -0.000 0.000 0.283 238 N C 0.332 175.829 175.510 -0.022 0.000 1.105 238 N CA -0.267 52.712 53.050 -0.118 0.000 0.840 238 N CB 1.118 39.510 38.487 -0.159 0.000 1.633 238 N HN 1.829 nan 8.380 nan 0.000 0.476 239 G N 0.667 109.400 108.800 -0.111 0.000 2.160 239 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.251 239 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.251 239 G C -0.150 174.871 174.900 0.201 0.000 1.008 239 G CA 0.315 45.432 45.100 0.029 0.000 0.724 239 G HN 0.552 nan 8.290 nan 0.000 0.514 240 L N -0.173 121.270 121.223 0.367 0.000 2.461 240 L HA 0.396 4.736 4.340 -0.000 0.000 0.272 240 L C 0.879 177.838 176.870 0.148 0.000 1.197 240 L CA -0.533 54.385 54.840 0.129 0.000 0.836 240 L CB 1.061 43.028 42.059 -0.153 0.000 1.105 240 L HN -0.039 nan 8.230 nan 0.000 0.477 241 V N 3.002 122.912 119.914 -0.007 0.000 2.350 241 V HA 0.285 4.404 4.120 -0.000 0.000 0.276 241 V C -0.295 175.705 176.094 -0.156 0.000 1.028 241 V CA -0.321 62.002 62.300 0.040 0.000 0.860 241 V CB 0.897 32.733 31.823 0.021 0.000 0.990 241 V HN 0.331 nan 8.190 nan 0.000 0.453 242 F N 5.199 125.132 119.950 -0.027 0.000 2.415 242 F HA 0.555 5.082 4.527 -0.001 0.000 0.348 242 F C 0.185 175.905 175.800 -0.135 0.000 1.119 242 F CA -0.553 57.397 58.000 -0.083 0.000 1.069 242 F CB 1.327 40.283 39.000 -0.073 0.000 1.124 242 F HN 0.224 nan 8.300 nan 0.000 0.472 243 L N 5.865 127.039 121.223 -0.082 0.000 2.277 243 L HA 0.424 4.764 4.340 -0.000 0.000 0.284 243 L C -0.840 175.874 176.870 -0.261 0.000 1.028 243 L CA -0.462 54.242 54.840 -0.228 0.000 0.835 243 L CB 0.897 42.677 42.059 -0.466 0.000 1.215 243 L HN 0.495 nan 8.230 nan 0.000 0.425 244 L N 3.176 124.407 121.223 0.012 0.000 2.272 244 L HA 0.346 4.686 4.340 -0.000 0.000 0.284 244 L C -0.999 176.071 176.870 0.334 0.000 1.045 244 L CA -0.349 54.552 54.840 0.103 0.000 0.842 244 L CB 0.605 42.730 42.059 0.109 0.000 1.224 244 L HN 0.518 nan 8.230 nan 0.000 0.430 245 W N 3.508 124.901 121.300 0.155 0.000 2.294 245 W HA 0.646 5.306 4.660 -0.000 0.000 0.314 245 W C 0.713 177.346 176.519 0.189 0.000 1.044 245 W CA -0.816 56.612 57.345 0.138 0.000 1.284 245 W CB 1.075 30.575 29.460 0.066 0.000 1.231 245 W HN 0.676 nan 8.180 nan 0.000 0.419 246 G N 1.389 110.422 108.800 0.389 0.000 2.699 246 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.686 246 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.686 246 G C 0.635 175.670 174.900 0.224 0.000 1.301 246 G CA -0.360 44.950 45.100 0.350 0.000 0.816 246 G HN 0.287 nan 8.290 nan 0.000 0.595 247 S N -0.390 115.391 115.700 0.136 0.000 2.383 247 S HA -0.040 4.430 4.470 -0.000 0.000 0.227 247 S C 1.904 176.440 174.600 -0.107 0.000 1.026 247 S CA 2.236 60.418 58.200 -0.030 0.000 0.981 247 S CB -0.270 62.838 63.200 -0.153 0.000 0.818 247 S HN 0.524 nan 8.310 nan 0.000 0.472 248 Y N 1.668 122.012 120.300 0.074 0.000 2.263 248 Y HA -0.015 4.535 4.550 -0.000 0.000 0.292 248 Y C 2.603 178.536 175.900 0.055 0.000 1.130 248 Y CA 0.661 58.792 58.100 0.052 0.000 1.179 248 Y CB -0.613 37.868 38.460 0.034 0.000 0.998 248 Y HN 0.259 nan 8.280 nan 0.000 0.532 249 A N -0.001 122.948 122.820 0.215 0.000 1.877 249 A HA -0.273 4.047 4.320 -0.000 0.000 0.216 249 A C 2.056 179.693 177.584 0.088 0.000 1.186 249 A CA 1.948 54.070 52.037 0.142 0.000 0.620 249 A CB -0.718 18.387 19.000 0.175 0.000 0.822 249 A HN 0.511 nan 8.150 nan 0.000 0.443 250 Q N -1.038 118.811 119.800 0.082 0.000 2.224 250 Q HA -0.115 4.225 4.340 -0.000 0.000 0.203 250 Q C 1.582 177.584 176.000 0.003 0.000 0.970 250 Q CA 1.385 57.216 55.803 0.047 0.000 0.865 250 Q CB -0.006 28.766 28.738 0.056 0.000 0.922 250 Q HN 0.454 nan 8.270 nan 0.000 0.445 251 K N 0.159 120.551 120.400 -0.013 0.000 2.418 251 K HA -0.021 4.298 4.320 -0.000 0.000 0.195 251 K C 1.446 178.035 176.600 -0.018 0.000 1.035 251 K CA 0.540 56.809 56.287 -0.030 0.000 1.003 251 K CB 0.214 32.679 32.500 -0.058 0.000 0.793 251 K HN -0.009 nan 8.250 nan 0.000 0.494 252 K N -0.256 120.144 120.400 -0.001 0.000 2.116 252 K HA 0.003 4.323 4.320 -0.000 0.000 0.203 252 K C 1.357 177.926 176.600 -0.051 0.000 1.052 252 K CA 1.195 57.480 56.287 -0.004 0.000 0.952 252 K CB 0.044 32.559 32.500 0.025 0.000 0.729 252 K HN 0.172 nan 8.250 nan 0.000 0.446 253 G N -0.503 108.259 108.800 -0.065 0.000 3.371 253 G HA2 0.018 3.978 3.960 -0.000 0.000 0.248 253 G HA3 0.018 3.978 3.960 -0.000 0.000 0.248 253 G C 0.671 175.492 174.900 -0.133 0.000 1.161 253 G CA -0.277 44.735 45.100 -0.146 0.000 0.796 253 G HN 0.169 nan 8.290 nan 0.000 0.539 254 S N 0.749 116.397 115.700 -0.086 0.000 2.402 254 S HA 0.004 4.473 4.470 -0.000 0.000 0.229 254 S C 2.468 177.019 174.600 -0.082 0.000 1.021 254 S CA 1.021 59.180 58.200 -0.069 0.000 0.974 254 S CB 0.116 63.287 63.200 -0.047 0.000 0.800 254 S HN 0.520 nan 8.310 nan 0.000 0.484 255 A N 0.637 123.398 122.820 -0.100 0.000 2.169 255 A HA 0.379 4.699 4.320 -0.000 0.000 0.210 255 A C 0.733 178.245 177.584 -0.121 0.000 1.168 255 A CA -0.334 51.649 52.037 -0.091 0.000 0.813 255 A CB -0.334 18.623 19.000 -0.072 0.000 0.861 255 A HN 0.403 nan 8.150 nan 0.000 0.481 256 I N 1.846 122.298 120.570 -0.198 0.000 2.989 256 I HA -0.132 4.038 4.170 -0.000 0.000 0.311 256 I C 0.154 176.192 176.117 -0.132 0.000 1.221 256 I CA 0.186 61.327 61.300 -0.265 0.000 1.449 256 I CB 0.242 37.915 38.000 -0.546 0.000 1.325 256 I HN 0.181 nan 8.210 nan 0.000 0.557 257 D N 7.120 127.489 120.400 -0.052 0.000 2.346 257 D HA -0.017 4.622 4.640 -0.000 0.000 0.267 257 D C 1.148 177.432 176.300 -0.026 0.000 1.320 257 D CA 0.259 54.245 54.000 -0.024 0.000 0.951 257 D CB 0.456 41.252 40.800 -0.007 0.000 1.079 257 D HN 0.383 nan 8.370 nan 0.000 0.509 258 R N 2.494 122.966 120.500 -0.048 0.000 2.316 258 R HA -0.057 4.283 4.340 -0.000 0.000 0.202 258 R C 1.263 177.516 176.300 -0.077 0.000 1.029 258 R CA 0.494 56.566 56.100 -0.047 0.000 1.018 258 R CB 0.382 30.666 30.300 -0.028 0.000 0.888 258 R HN 0.099 nan 8.270 nan 0.000 0.471 259 K N -0.163 120.184 120.400 -0.089 0.000 2.365 259 K HA 0.043 4.363 4.320 -0.000 0.000 0.197 259 K C 1.555 178.049 176.600 -0.176 0.000 1.042 259 K CA 0.795 57.019 56.287 -0.105 0.000 0.987 259 K CB 0.216 32.667 32.500 -0.081 0.000 0.779 259 K HN 0.017 nan 8.250 nan 0.000 0.484 260 R N -0.999 119.352 120.500 -0.248 0.000 2.257 260 R HA 0.109 4.448 4.340 -0.000 0.000 0.195 260 R C -0.076 175.797 176.300 -0.712 0.000 0.921 260 R CA 0.229 56.057 56.100 -0.453 0.000 1.069 260 R CB 0.568 30.573 30.300 -0.493 0.000 1.115 260 R HN 0.159 nan 8.270 nan 0.000 0.571 261 H N -0.962 117.984 119.070 -0.208 0.000 2.864 261 H HA 0.368 4.924 4.556 -0.000 0.000 0.354 261 H C -0.785 174.341 175.328 -0.336 0.000 1.208 261 H CA -0.655 55.265 56.048 -0.214 0.000 1.191 261 H CB 1.384 31.216 29.762 0.117 0.000 1.889 261 H HN 0.131 nan 8.280 nan 0.000 0.574 262 H N 0.396 119.618 119.070 0.254 0.000 2.469 262 H HA 0.372 4.928 4.556 -0.000 0.000 0.342 262 H C -0.582 174.844 175.328 0.162 0.000 1.115 262 H CA -0.638 55.491 56.048 0.134 0.000 1.204 262 H CB 2.120 31.922 29.762 0.067 0.000 1.492 262 H HN 0.112 nan 8.280 nan 0.000 0.499 263 V N 4.867 124.892 119.914 0.184 0.000 2.444 263 V HA 0.166 4.286 4.120 -0.000 0.000 0.294 263 V C -0.582 175.531 176.094 0.032 0.000 1.022 263 V CA -0.713 61.653 62.300 0.110 0.000 0.850 263 V CB 1.649 33.492 31.823 0.033 0.000 0.992 263 V HN 0.380 nan 8.190 nan 0.000 0.426 264 L N 5.169 126.367 121.223 -0.042 0.000 2.322 264 L HA 0.651 4.991 4.340 -0.000 0.000 0.281 264 L C -0.053 176.820 176.870 0.005 0.000 1.014 264 L CA -0.172 54.567 54.840 -0.168 0.000 0.815 264 L CB 1.721 43.399 42.059 -0.636 0.000 1.247 264 L HN 0.680 nan 8.230 nan 0.000 0.421 265 Q N 1.173 121.062 119.800 0.149 0.000 2.394 265 Q HA 0.843 5.182 4.340 -0.000 0.000 0.273 265 Q C -0.775 175.414 176.000 0.314 0.000 1.089 265 Q CA -0.685 55.272 55.803 0.255 0.000 0.812 265 Q CB 3.214 32.036 28.738 0.141 0.000 1.353 265 Q HN 0.628 nan 8.270 nan 0.000 0.438 266 T N -0.717 114.024 114.554 0.312 0.000 2.693 266 T HA 0.643 4.993 4.350 -0.000 0.000 0.304 266 T C -1.506 173.275 174.700 0.135 0.000 1.471 266 T CA -0.103 62.076 62.100 0.132 0.000 0.993 266 T CB 1.119 69.918 68.868 -0.116 0.000 1.554 266 T HN 0.699 nan 8.240 nan 0.000 0.496 267 A N 1.524 124.378 122.820 0.057 0.000 2.466 267 A HA 0.376 4.696 4.320 -0.000 0.000 0.238 267 A C 0.299 177.919 177.584 0.061 0.000 1.074 267 A CA -0.045 52.034 52.037 0.070 0.000 0.774 267 A CB -0.272 18.743 19.000 0.024 0.000 1.015 267 A HN 0.842 nan 8.150 nan 0.000 0.498 268 H N 2.623 121.694 119.070 0.003 0.000 2.928 268 H HA 0.085 4.641 4.556 -0.001 0.000 0.338 268 H C -1.582 173.537 175.328 -0.348 0.000 1.047 268 H CA -0.916 55.105 56.048 -0.045 0.000 1.435 268 H CB 1.176 30.970 29.762 0.054 0.000 1.428 268 H HN 0.346 nan 8.280 nan 0.000 0.590 269 P HA -0.087 nan 4.420 nan 0.000 0.242 269 P C 0.258 177.226 177.300 -0.552 0.000 1.197 269 P CA 0.191 62.516 63.100 -1.291 0.000 0.765 269 P CB -0.137 30.326 31.700 -2.061 0.000 0.936 270 S N 0.131 115.837 115.700 0.009 0.000 2.563 270 S HA 0.071 4.540 4.470 -0.000 0.000 0.284 270 S C -1.392 173.176 174.600 -0.053 0.000 1.331 270 S CA -0.755 57.485 58.200 0.068 0.000 1.047 270 S CB -0.105 63.183 63.200 0.147 0.000 0.859 270 S HN -0.083 nan 8.310 nan 0.000 0.514 271 P HA -0.143 nan 4.420 nan 0.000 0.216 271 P C 1.456 178.772 177.300 0.028 0.000 1.154 271 P CA 1.220 64.322 63.100 0.004 0.000 0.865 271 P CB -0.054 31.671 31.700 0.042 0.000 0.789 272 L N -0.990 120.251 121.223 0.030 0.000 2.141 272 L HA -0.119 4.221 4.340 -0.000 0.000 0.209 272 L C 2.173 179.067 176.870 0.039 0.000 1.094 272 L CA 1.917 56.782 54.840 0.041 0.000 0.763 272 L CB -0.652 41.427 42.059 0.034 0.000 0.908 272 L HN 0.121 nan 8.230 nan 0.000 0.437 273 S N -2.721 112.986 115.700 0.013 0.000 2.511 273 S HA -0.004 4.466 4.470 -0.000 0.000 0.214 273 S C 1.690 176.263 174.600 -0.046 0.000 0.997 273 S CA 0.139 58.346 58.200 0.011 0.000 0.908 273 S CB 0.152 63.374 63.200 0.037 0.000 0.803 273 S HN 0.119 nan 8.310 nan 0.000 0.504 274 V N 1.024 120.846 119.914 -0.153 0.000 2.392 274 V HA -0.128 3.992 4.120 -0.000 0.000 0.249 274 V C 1.577 177.477 176.094 -0.323 0.000 1.059 274 V CA 1.652 63.708 62.300 -0.407 0.000 1.051 274 V CB -0.633 30.736 31.823 -0.757 0.000 0.658 274 V HN 0.702 nan 8.190 nan 0.000 0.455 275 Y N -0.074 120.191 120.300 -0.058 0.000 2.529 275 Y HA 0.195 4.745 4.550 -0.000 0.000 0.290 275 Y C 1.953 177.876 175.900 0.038 0.000 1.177 275 Y CA 0.207 58.349 58.100 0.070 0.000 1.305 275 Y CB 0.164 38.703 38.460 0.131 0.000 1.047 275 Y HN 0.174 nan 8.280 nan 0.000 0.522 276 R N -0.452 120.119 120.500 0.117 0.000 2.721 276 R HA 0.266 4.605 4.340 -0.000 0.000 0.296 276 R C 0.982 177.306 176.300 0.041 0.000 1.174 276 R CA 0.598 56.747 56.100 0.082 0.000 1.129 276 R CB 0.281 30.618 30.300 0.062 0.000 1.316 276 R HN 0.443 nan 8.270 nan 0.000 0.571 277 G N 0.059 108.870 108.800 0.019 0.000 3.675 277 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.206 277 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.206 277 G C 0.496 175.315 174.900 -0.135 0.000 1.086 277 G CA -0.416 44.664 45.100 -0.034 0.000 0.894 277 G HN 0.268 nan 8.290 nan 0.000 0.412 278 F N 1.805 121.545 119.950 -0.350 0.000 2.075 278 F HA 0.379 4.906 4.527 -0.001 0.000 0.297 278 F C 1.131 176.661 175.800 -0.450 0.000 1.113 278 F CA 0.871 58.537 58.000 -0.556 0.000 1.218 278 F CB -0.125 38.424 39.000 -0.751 0.000 0.984 278 F HN 0.074 nan 8.300 nan 0.000 0.472 279 F N 0.873 120.691 119.950 -0.220 0.000 2.571 279 F HA 0.269 4.796 4.527 -0.000 0.000 0.384 279 F C 1.396 177.035 175.800 -0.268 0.000 1.058 279 F CA 0.395 58.207 58.000 -0.314 0.000 1.200 279 F CB 0.236 38.915 39.000 -0.536 0.000 1.077 279 F HN 0.328 nan 8.300 nan 0.000 0.558 280 G N 1.335 110.103 108.800 -0.054 0.000 2.195 280 G HA2 -0.376 3.583 3.960 -0.000 0.000 0.246 280 G HA3 -0.376 3.583 3.960 -0.000 0.000 0.246 280 G C 1.089 175.885 174.900 -0.174 0.000 0.984 280 G CA 0.109 45.155 45.100 -0.089 0.000 0.633 280 G HN 0.938 nan 8.290 nan 0.000 0.525 281 C N -0.010 119.075 119.300 -0.357 0.000 2.432 281 C HA 0.350 4.810 4.460 -0.000 0.000 0.280 281 C C 1.916 176.744 174.990 -0.270 0.000 1.353 281 C CA 1.148 59.907 59.018 -0.431 0.000 1.766 281 C CB -0.929 26.239 27.740 -0.955 0.000 1.924 281 C HN 0.794 nan 8.230 nan 0.000 0.509 282 R N -0.392 119.939 120.500 -0.282 0.000 3.627 282 R HA -0.207 4.132 4.340 -0.000 0.000 0.281 282 R C 0.492 176.719 176.300 -0.122 0.000 1.140 282 R CA 0.822 56.837 56.100 -0.142 0.000 0.761 282 R CB -2.323 27.938 30.300 -0.066 0.000 1.181 282 R HN 0.696 nan 8.270 nan 0.000 0.472 283 H N -0.667 118.096 119.070 -0.511 0.000 2.421 283 H HA -0.093 4.462 4.556 -0.000 0.000 0.298 283 H C 1.652 176.629 175.328 -0.585 0.000 1.087 283 H CA 1.873 57.582 56.048 -0.565 0.000 1.330 283 H CB -0.181 29.179 29.762 -0.669 0.000 1.388 283 H HN 0.349 nan 8.280 nan 0.000 0.526 284 F N 0.253 120.032 119.950 -0.285 0.000 2.128 284 F HA -0.161 4.366 4.527 -0.001 0.000 0.295 284 F C 2.805 178.532 175.800 -0.122 0.000 1.100 284 F CA 1.088 58.737 58.000 -0.585 0.000 1.260 284 F CB -0.641 37.604 39.000 -1.259 0.000 1.009 284 F HN 0.138 nan 8.300 nan 0.000 0.476 285 S N 0.437 116.180 115.700 0.071 0.000 2.368 285 S HA -0.174 4.296 4.470 -0.000 0.000 0.224 285 S C 1.888 176.529 174.600 0.067 0.000 1.029 285 S CA 0.946 59.207 58.200 0.103 0.000 0.988 285 S CB -0.583 62.651 63.200 0.058 0.000 0.838 285 S HN 0.343 nan 8.310 nan 0.000 0.462 286 K N 0.792 121.195 120.400 0.005 0.000 2.032 286 K HA -0.075 4.245 4.320 -0.000 0.000 0.209 286 K C 2.459 179.040 176.600 -0.031 0.000 1.048 286 K CA 1.768 58.035 56.287 -0.033 0.000 0.927 286 K CB -0.863 31.592 32.500 -0.074 0.000 0.712 286 K HN 0.407 nan 8.250 nan 0.000 0.441 287 T N 1.694 116.247 114.554 -0.002 0.000 2.665 287 T HA -0.146 4.204 4.350 -0.000 0.000 0.268 287 T C 1.615 176.359 174.700 0.074 0.000 1.035 287 T CA 1.627 63.755 62.100 0.047 0.000 1.151 287 T CB -0.295 68.679 68.868 0.178 0.000 0.862 287 T HN 0.210 nan 8.240 nan 0.000 0.438 288 N N 0.713 119.503 118.700 0.151 0.000 2.166 288 N HA -0.069 4.671 4.740 -0.000 0.000 0.186 288 N C 1.934 177.468 175.510 0.039 0.000 1.019 288 N CA 0.824 53.938 53.050 0.107 0.000 0.856 288 N CB -0.285 38.304 38.487 0.171 0.000 0.993 288 N HN 0.352 nan 8.380 nan 0.000 0.426 289 E N 0.815 121.028 120.200 0.022 0.000 2.106 289 E HA -0.032 4.318 4.350 -0.000 0.000 0.192 289 E C 2.225 178.790 176.600 -0.059 0.000 0.984 289 E CA 0.327 56.719 56.400 -0.014 0.000 0.806 289 E CB -0.315 29.375 29.700 -0.018 0.000 0.750 289 E HN 0.383 nan 8.360 nan 0.000 0.458 290 L N 0.197 121.357 121.223 -0.105 0.000 2.093 290 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 290 L C 2.507 179.314 176.870 -0.105 0.000 1.085 290 L CA 0.652 55.358 54.840 -0.224 0.000 0.755 290 L CB -0.361 41.474 42.059 -0.373 0.000 0.904 290 L HN 0.102 nan 8.230 nan 0.000 0.435 291 L N -0.791 120.413 121.223 -0.032 0.000 2.017 291 L HA -0.261 4.079 4.340 -0.000 0.000 0.208 291 L C 2.626 179.499 176.870 0.005 0.000 1.073 291 L CA 1.405 56.248 54.840 0.006 0.000 0.745 291 L CB -0.451 41.608 42.059 -0.001 0.000 0.894 291 L HN 0.311 nan 8.230 nan 0.000 0.432 292 Q N -0.182 119.616 119.800 -0.003 0.000 2.226 292 Q HA -0.200 4.139 4.340 -0.000 0.000 0.204 292 Q C 2.097 178.097 176.000 0.001 0.000 0.975 292 Q CA 1.200 57.003 55.803 0.000 0.000 0.866 292 Q CB 0.036 28.775 28.738 0.002 0.000 0.915 292 Q HN 0.418 nan 8.270 nan 0.000 0.440 293 K N -0.341 120.055 120.400 -0.007 0.000 2.211 293 K HA -0.025 4.295 4.320 -0.000 0.000 0.203 293 K C 1.407 178.025 176.600 0.030 0.000 1.050 293 K CA 0.949 57.239 56.287 0.004 0.000 0.945 293 K CB 0.150 32.642 32.500 -0.013 0.000 0.732 293 K HN -0.039 nan 8.250 nan 0.000 0.451 294 S N -0.259 115.466 115.700 0.042 0.000 2.597 294 S HA 0.140 4.609 4.470 -0.000 0.000 0.224 294 S C 0.759 175.372 174.600 0.022 0.000 0.955 294 S CA 0.361 58.587 58.200 0.043 0.000 0.933 294 S CB 0.882 64.123 63.200 0.068 0.000 0.788 294 S HN 0.560 nan 8.310 nan 0.000 0.488 295 G N 2.383 111.192 108.800 0.015 0.000 2.198 295 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.260 295 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.260 295 G C -0.222 174.683 174.900 0.007 0.000 1.025 295 G CA 0.114 45.219 45.100 0.009 0.000 0.769 295 G HN 0.467 nan 8.290 nan 0.000 0.507 296 K N 0.108 120.513 120.400 0.008 0.000 2.156 296 K HA 0.456 4.776 4.320 -0.000 0.000 0.254 296 K C 0.333 176.931 176.600 -0.004 0.000 0.950 296 K CA -1.024 55.266 56.287 0.003 0.000 0.849 296 K CB 1.289 33.792 32.500 0.006 0.000 1.100 296 K HN -0.050 nan 8.250 nan 0.000 0.434 297 K N 3.068 123.463 120.400 -0.009 0.000 2.382 297 K HA 0.143 4.463 4.320 -0.000 0.000 0.275 297 K C -2.106 174.474 176.600 -0.035 0.000 1.009 297 K CA -1.485 54.793 56.287 -0.015 0.000 0.970 297 K CB 0.095 32.586 32.500 -0.014 0.000 0.934 297 K HN 0.478 nan 8.250 nan 0.000 0.479 298 P HA 0.164 nan 4.420 nan 0.000 0.274 298 P C -0.057 177.153 177.300 -0.150 0.000 1.256 298 P CA -0.481 62.582 63.100 -0.062 0.000 0.795 298 P CB 0.568 32.259 31.700 -0.015 0.000 1.038 299 I N 1.397 121.785 120.570 -0.304 0.000 2.441 299 I HA 0.072 4.242 4.170 -0.000 0.000 0.287 299 I C 0.818 176.616 176.117 -0.532 0.000 1.049 299 I CA 0.043 60.991 61.300 -0.585 0.000 1.381 299 I CB -0.413 36.826 38.000 -1.269 0.000 1.409 299 I HN 0.327 nan 8.210 nan 0.000 0.523 300 D N 5.979 126.201 120.400 -0.298 0.000 2.422 300 D HA 0.069 4.709 4.640 -0.000 0.000 0.227 300 D C 0.730 177.036 176.300 0.010 0.000 1.190 300 D CA -0.237 53.714 54.000 -0.083 0.000 0.905 300 D CB 0.257 41.069 40.800 0.020 0.000 1.034 300 D HN 0.368 nan 8.370 nan 0.000 0.507 301 W N 2.983 124.392 121.300 0.180 0.000 2.465 301 W HA -0.065 4.595 4.660 -0.000 0.000 0.268 301 W C 2.229 179.174 176.519 0.710 0.000 1.242 301 W CA 0.398 57.912 57.345 0.281 0.000 1.248 301 W CB 0.115 29.605 29.460 0.050 0.000 1.118 301 W HN 0.467 nan 8.180 nan 0.000 0.587 302 K N 1.060 121.848 120.400 0.647 0.000 2.426 302 K HA -0.013 4.307 4.320 -0.000 0.000 0.193 302 K C 0.585 177.319 176.600 0.224 0.000 1.028 302 K CA 0.374 56.873 56.287 0.354 0.000 1.047 302 K CB -0.218 32.327 32.500 0.075 0.000 0.821 302 K HN 0.022 nan 8.250 nan 0.000 0.513 303 E N 2.115 122.484 120.200 0.281 0.000 1.775 303 E HA 0.122 4.472 4.350 -0.000 0.000 0.266 303 E C -0.998 175.738 176.600 0.226 0.000 1.191 303 E CA -0.149 56.371 56.400 0.199 0.000 1.048 303 E CB 0.032 29.828 29.700 0.160 0.000 1.081 303 E HN 0.317 nan 8.360 nan 0.000 0.434 304 L N 0.000 121.310 121.223 0.145 0.000 2.949 304 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 304 L CA 0.000 54.906 54.840 0.111 0.000 0.813 304 L CB 0.000 42.053 42.059 -0.010 0.000 0.961 304 L HN 0.000 nan 8.230 nan 0.000 0.502