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 2cua_1_B DATA FIRST_RESID 34 DATA SEQUENCE AYTLATHTAG XXXAGKLERV DPTTVRQEGP WADPAQAVVQ TGPNQYTVYV DATA SEQUENCE LAFAFGYQPN PIEVPQGAEI VFKITSPDVI HGFHVEGTNI NVEVLPGEVS DATA SEQUENCE TVRYTFKRPG EYRIICNQYC GLGHQNMFGT IVVKE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 34 A HA 0.000 nan 4.320 nan 0.000 0.244 34 A C 0.000 177.457 177.584 -0.212 0.000 1.274 34 A CA 0.000 51.942 52.037 -0.159 0.000 0.836 34 A CB 0.000 18.953 19.000 -0.079 0.000 0.831 35 Y N 1.071 121.362 120.300 -0.014 0.000 2.334 35 Y HA 0.644 5.194 4.550 0.000 0.000 0.328 35 Y C 1.139 177.028 175.900 -0.018 0.000 1.130 35 Y CA 0.098 58.188 58.100 -0.015 0.000 1.163 35 Y CB 1.933 40.383 38.460 -0.016 0.000 1.207 35 Y HN 0.617 nan 8.280 nan 0.000 0.471 36 T N 4.662 119.319 114.554 0.171 0.000 2.895 36 T HA 0.374 4.724 4.350 -0.001 0.000 0.283 36 T C -0.021 174.702 174.700 0.039 0.000 1.014 36 T CA -0.483 61.662 62.100 0.075 0.000 1.037 36 T CB 1.225 70.115 68.868 0.037 0.000 1.006 36 T HN 0.548 nan 8.240 nan 0.000 0.468 37 L N 1.133 122.356 121.223 0.001 0.000 6.136 37 L HA -0.273 4.066 4.340 -0.001 0.000 0.053 37 L C 1.040 177.867 176.870 -0.072 0.000 2.071 37 L CA 1.744 56.556 54.840 -0.047 0.000 1.739 37 L CB -1.683 40.335 42.059 -0.068 0.000 2.668 37 L HN 0.978 nan 8.230 nan 0.000 0.983 38 A N 0.012 122.753 122.820 -0.132 0.000 2.524 38 A HA 0.502 4.821 4.320 -0.001 0.000 0.250 38 A C 0.633 177.993 177.584 -0.373 0.000 1.078 38 A CA 0.764 52.636 52.037 -0.275 0.000 0.761 38 A CB -0.781 18.015 19.000 -0.340 0.000 1.012 38 A HN 1.253 nan 8.150 nan 0.000 0.500 39 T N 1.683 116.024 114.554 -0.355 0.000 2.739 39 T HA 0.523 4.873 4.350 -0.001 0.000 0.298 39 T C 0.721 175.246 174.700 -0.291 0.000 0.929 39 T CA -0.373 61.581 62.100 -0.244 0.000 1.014 39 T CB -0.108 68.688 68.868 -0.120 0.000 0.914 39 T HN 0.754 nan 8.240 nan 0.000 0.509 40 H N 1.487 120.549 119.070 -0.014 0.000 2.027 40 H HA 0.327 4.883 4.556 0.000 0.000 0.209 40 H C 0.203 175.522 175.328 -0.016 0.000 0.903 40 H CA 0.886 56.926 56.048 -0.014 0.000 1.078 40 H CB 0.610 30.363 29.762 -0.016 0.000 1.248 40 H HN 0.692 nan 8.280 nan 0.000 0.432 41 T N 0.257 114.883 114.554 0.120 0.000 0.545 41 T HA 0.094 4.444 4.350 -0.001 0.000 0.774 41 T C -0.484 174.240 174.700 0.040 0.000 0.992 41 T CA 0.090 62.219 62.100 0.049 0.000 4.076 41 T CB -0.357 68.529 68.868 0.030 0.000 2.303 41 T HN 0.634 nan 8.240 nan 0.000 0.398 42 A N 1.240 124.062 122.820 0.004 0.000 2.340 42 A HA 0.881 5.201 4.320 -0.001 0.000 0.268 42 A C 0.880 178.459 177.584 -0.007 0.000 1.100 42 A CA 0.569 52.597 52.037 -0.014 0.000 0.803 42 A CB 0.746 19.716 19.000 -0.051 0.000 1.043 42 A HN 1.863 nan 8.150 nan 0.000 0.488 48 G N 0.015 108.903 108.800 0.146 0.000 2.559 48 G HA2 -0.010 3.950 3.960 -0.001 0.000 0.216 48 G HA3 -0.010 3.950 3.960 -0.001 0.000 0.216 48 G C 1.142 176.100 174.900 0.096 0.000 1.126 48 G CA 1.240 46.410 45.100 0.116 0.000 0.778 48 G HN 0.271 nan 8.290 nan 0.000 0.543 49 K N -0.210 120.242 120.400 0.087 0.000 2.404 49 K HA 0.265 4.585 4.320 -0.001 0.000 0.194 49 K C 0.715 177.373 176.600 0.096 0.000 1.023 49 K CA -0.244 56.087 56.287 0.073 0.000 1.094 49 K CB 0.100 32.629 32.500 0.049 0.000 0.841 49 K HN 0.282 nan 8.250 nan 0.000 0.523 50 L N 1.396 122.704 121.223 0.142 0.000 2.367 50 L HA 0.050 4.389 4.340 -0.001 0.000 0.275 50 L C 1.212 178.192 176.870 0.184 0.000 1.129 50 L CA 0.296 55.241 54.840 0.174 0.000 0.839 50 L CB 0.645 42.863 42.059 0.266 0.000 1.133 50 L HN 0.093 nan 8.230 nan 0.000 0.453 51 E N 2.318 122.594 120.200 0.128 0.000 2.485 51 E HA 0.191 4.540 4.350 -0.001 0.000 0.213 51 E C -0.185 176.460 176.600 0.076 0.000 0.923 51 E CA -0.087 56.375 56.400 0.103 0.000 1.054 51 E CB 0.852 30.594 29.700 0.069 0.000 1.077 51 E HN 0.397 nan 8.360 nan 0.000 0.509 52 R N 0.743 121.284 120.500 0.068 0.000 2.673 52 R HA 0.589 4.929 4.340 -0.001 0.000 0.281 52 R C -1.347 174.968 176.300 0.024 0.000 0.991 52 R CA -0.742 55.374 56.100 0.027 0.000 0.896 52 R CB 2.470 32.780 30.300 0.017 0.000 1.201 52 R HN -0.046 nan 8.270 nan 0.000 0.457 53 V N 1.507 121.404 119.914 -0.029 0.000 3.000 53 V HA 0.196 4.316 4.120 -0.001 0.000 0.300 53 V C -1.381 174.667 176.094 -0.077 0.000 1.251 53 V CA -0.814 61.461 62.300 -0.041 0.000 0.972 53 V CB 2.457 34.235 31.823 -0.075 0.000 1.065 53 V HN 0.729 nan 8.190 nan 0.000 0.431 54 D N 7.709 128.078 120.400 -0.051 0.000 2.401 54 D HA 0.260 4.900 4.640 -0.001 0.000 0.254 54 D C -1.479 174.770 176.300 -0.085 0.000 1.192 54 D CA -1.473 52.493 54.000 -0.057 0.000 0.885 54 D CB 2.116 42.894 40.800 -0.037 0.000 1.147 54 D HN 0.432 nan 8.370 nan 0.000 0.478 55 P HA -0.113 nan 4.420 nan 0.000 0.223 55 P C 1.124 178.372 177.300 -0.086 0.000 1.151 55 P CA 1.000 64.034 63.100 -0.109 0.000 0.787 55 P CB -0.088 31.555 31.700 -0.095 0.000 0.788 56 T N -3.327 111.187 114.554 -0.067 0.000 3.072 56 T HA -0.033 4.316 4.350 -0.001 0.000 0.266 56 T C 1.319 175.983 174.700 -0.060 0.000 1.127 56 T CA 1.667 63.732 62.100 -0.058 0.000 1.107 56 T CB -1.234 67.607 68.868 -0.045 0.000 0.910 56 T HN 0.257 nan 8.240 nan 0.000 0.513 57 T N -2.543 111.975 114.554 -0.061 0.000 3.144 57 T HA 0.326 4.676 4.350 -0.001 0.000 0.290 57 T C 1.421 176.091 174.700 -0.049 0.000 0.966 57 T CA 0.123 62.188 62.100 -0.058 0.000 0.907 57 T CB -0.001 68.840 68.868 -0.045 0.000 1.152 57 T HN 0.095 nan 8.240 nan 0.000 0.532 58 V N 2.304 122.181 119.914 -0.061 0.000 2.594 58 V HA -0.063 4.056 4.120 -0.001 0.000 0.253 58 V C 2.369 178.469 176.094 0.011 0.000 1.069 58 V CA 1.622 63.898 62.300 -0.041 0.000 1.082 58 V CB -0.547 31.169 31.823 -0.179 0.000 0.680 58 V HN 0.488 nan 8.190 nan 0.000 0.469 59 R N -0.908 119.572 120.500 -0.034 0.000 2.276 59 R HA -0.019 4.321 4.340 -0.001 0.000 0.203 59 R C 2.003 178.269 176.300 -0.058 0.000 1.017 59 R CA 0.897 56.979 56.100 -0.031 0.000 1.010 59 R CB -0.027 30.227 30.300 -0.078 0.000 0.900 59 R HN 0.642 nan 8.270 nan 0.000 0.469 60 Q N -0.415 119.339 119.800 -0.077 0.000 2.390 60 Q HA 0.112 4.452 4.340 -0.001 0.000 0.216 60 Q C 0.165 176.103 176.000 -0.104 0.000 0.916 60 Q CA 0.421 56.136 55.803 -0.146 0.000 0.911 60 Q CB 0.919 29.556 28.738 -0.168 0.000 1.035 60 Q HN 0.129 nan 8.270 nan 0.000 0.541 61 E N -0.981 119.196 120.200 -0.038 0.000 2.335 61 E HA 0.490 4.840 4.350 -0.001 0.000 0.280 61 E C -1.091 175.534 176.600 0.041 0.000 0.918 61 E CA -0.237 56.160 56.400 -0.005 0.000 0.765 61 E CB 1.800 31.504 29.700 0.007 0.000 1.218 61 E HN 0.223 nan 8.360 nan 0.000 0.425 62 G N 3.183 112.004 108.800 0.035 0.000 2.343 62 G HA2 -0.068 3.892 3.960 -0.001 0.000 0.465 62 G HA3 -0.068 3.892 3.960 -0.001 0.000 0.465 62 G C -2.499 172.374 174.900 -0.045 0.000 1.282 62 G CA -0.502 44.625 45.100 0.044 0.000 0.996 62 G HN 0.423 nan 8.290 nan 0.000 0.521 63 P HA 0.105 nan 4.420 nan 0.000 0.226 63 P C 0.982 177.948 177.300 -0.557 0.000 1.153 63 P CA 1.072 63.765 63.100 -0.679 0.000 0.777 63 P CB 0.099 30.861 31.700 -1.563 0.000 0.794 64 W N -1.112 120.099 121.300 -0.149 0.000 3.239 64 W HA 0.431 5.090 4.660 -0.001 0.000 0.348 64 W C 1.620 178.127 176.519 -0.020 0.000 1.183 64 W CA 0.063 57.397 57.345 -0.017 0.000 1.819 64 W CB -0.252 29.234 29.460 0.043 0.000 1.091 64 W HN -0.022 nan 8.180 nan 0.000 0.629 65 A N 0.200 123.104 122.820 0.140 0.000 1.897 65 A HA -0.129 4.191 4.320 -0.001 0.000 0.215 65 A C 0.815 178.427 177.584 0.047 0.000 1.181 65 A CA 1.312 53.391 52.037 0.069 0.000 0.620 65 A CB -0.438 18.573 19.000 0.017 0.000 0.821 65 A HN -0.040 nan 8.150 nan 0.000 0.443 66 D N -0.928 119.490 120.400 0.031 0.000 2.396 66 D HA 0.359 4.999 4.640 -0.001 0.000 0.225 66 D C -1.998 174.332 176.300 0.049 0.000 1.121 66 D CA -2.233 51.785 54.000 0.031 0.000 0.853 66 D CB 1.360 42.166 40.800 0.010 0.000 1.043 66 D HN -0.028 nan 8.370 nan 0.000 0.500 67 P HA -0.090 nan 4.420 nan 0.000 0.219 67 P C 0.929 178.274 177.300 0.076 0.000 1.146 67 P CA 0.839 63.995 63.100 0.094 0.000 0.808 67 P CB 0.263 32.020 31.700 0.094 0.000 0.779 68 A N -0.168 122.684 122.820 0.054 0.000 2.015 68 A HA -0.162 4.157 4.320 -0.001 0.000 0.219 68 A C 1.789 179.396 177.584 0.038 0.000 1.163 68 A CA 1.155 53.218 52.037 0.043 0.000 0.646 68 A CB -0.807 18.212 19.000 0.032 0.000 0.806 68 A HN 0.258 nan 8.150 nan 0.000 0.448 69 Q N -0.791 119.028 119.800 0.032 0.000 2.201 69 Q HA 0.403 4.742 4.340 -0.001 0.000 0.217 69 Q C 1.496 177.523 176.000 0.045 0.000 0.860 69 Q CA 0.324 56.141 55.803 0.023 0.000 0.984 69 Q CB 0.267 28.998 28.738 -0.011 0.000 1.095 69 Q HN 0.594 nan 8.270 nan 0.000 0.477 70 A N 0.677 123.542 122.820 0.075 0.000 1.969 70 A HA -0.009 4.310 4.320 -0.001 0.000 0.218 70 A C 1.178 178.841 177.584 0.130 0.000 1.169 70 A CA 0.727 52.837 52.037 0.122 0.000 0.635 70 A CB 0.204 19.288 19.000 0.139 0.000 0.810 70 A HN 0.188 nan 8.150 nan 0.000 0.445 71 V N 1.359 121.326 119.914 0.087 0.000 2.364 71 V HA 0.373 4.492 4.120 -0.001 0.000 0.272 71 V C -0.602 175.555 176.094 0.105 0.000 1.036 71 V CA -0.387 61.955 62.300 0.070 0.000 0.880 71 V CB 1.075 32.916 31.823 0.031 0.000 0.991 71 V HN 0.138 nan 8.190 nan 0.000 0.460 72 V N 5.426 125.408 119.914 0.115 0.000 2.448 72 V HA 0.375 4.495 4.120 -0.001 0.000 0.295 72 V C -0.076 176.071 176.094 0.087 0.000 1.025 72 V CA -0.901 61.462 62.300 0.105 0.000 0.859 72 V CB 1.738 33.626 31.823 0.108 0.000 0.988 72 V HN 0.933 nan 8.190 nan 0.000 0.431 73 Q N 2.086 121.918 119.800 0.053 0.000 2.297 73 Q HA 0.311 4.651 4.340 -0.001 0.000 0.267 73 Q C 0.403 176.309 176.000 -0.156 0.000 1.006 73 Q CA -0.074 55.631 55.803 -0.163 0.000 0.896 73 Q CB 0.797 29.435 28.738 -0.165 0.000 1.186 73 Q HN 0.756 nan 8.270 nan 0.000 0.392 74 T N 0.818 115.231 114.554 -0.234 0.000 3.044 74 T HA 0.371 4.720 4.350 -0.001 0.000 0.260 74 T C 0.267 174.873 174.700 -0.157 0.000 1.019 74 T CA 0.193 62.206 62.100 -0.145 0.000 0.921 74 T CB 0.532 69.330 68.868 -0.117 0.000 1.053 74 T HN 0.839 nan 8.240 nan 0.000 0.533 75 G N 1.784 110.444 108.800 -0.233 0.000 2.317 75 G HA2 0.395 4.355 3.960 -0.001 0.000 0.293 75 G HA3 0.395 4.355 3.960 -0.001 0.000 0.293 75 G C -3.299 171.459 174.900 -0.236 0.000 1.287 75 G CA -1.045 43.943 45.100 -0.187 0.000 0.850 75 G HN -0.188 nan 8.290 nan 0.000 0.515 76 P HA 0.237 nan 4.420 nan 0.000 0.266 76 P C 0.347 177.567 177.300 -0.134 0.000 1.215 76 P CA 0.543 63.572 63.100 -0.118 0.000 0.763 76 P CB 0.512 32.172 31.700 -0.066 0.000 0.806 77 N N 1.517 120.143 118.700 -0.123 0.000 2.681 77 N HA -0.242 4.498 4.740 -0.001 0.000 0.250 77 N C -0.943 174.499 175.510 -0.112 0.000 1.133 77 N CA 1.196 54.236 53.050 -0.018 0.000 0.732 77 N CB -1.059 37.444 38.487 0.027 0.000 1.107 77 N HN 0.545 nan 8.380 nan 0.000 0.559 78 Q N 0.049 119.595 119.800 -0.424 0.000 2.310 78 Q HA 0.487 4.826 4.340 -0.001 0.000 0.270 78 Q C -1.299 174.310 176.000 -0.652 0.000 1.025 78 Q CA -0.525 55.071 55.803 -0.346 0.000 0.772 78 Q CB 1.347 29.954 28.738 -0.219 0.000 1.253 78 Q HN 0.278 nan 8.270 nan 0.000 0.450 79 Y N 0.176 120.422 120.300 -0.091 0.000 2.425 79 Y HA 0.446 4.995 4.550 -0.001 0.000 0.344 79 Y C 0.067 175.856 175.900 -0.185 0.000 0.969 79 Y CA -0.878 57.152 58.100 -0.117 0.000 1.052 79 Y CB 2.316 40.710 38.460 -0.110 0.000 1.215 79 Y HN 0.382 nan 8.280 nan 0.000 0.451 80 T N 3.312 117.819 114.554 -0.078 0.000 2.829 80 T HA 0.572 4.921 4.350 -0.001 0.000 0.282 80 T C -0.745 173.771 174.700 -0.308 0.000 0.990 80 T CA -0.609 61.341 62.100 -0.251 0.000 1.028 80 T CB 0.915 69.595 68.868 -0.312 0.000 0.951 80 T HN 0.325 nan 8.240 nan 0.000 0.460 81 V N 4.055 123.724 119.914 -0.408 0.000 2.407 81 V HA 0.307 4.426 4.120 -0.001 0.000 0.291 81 V C -1.125 174.781 176.094 -0.313 0.000 1.018 81 V CA -1.006 61.144 62.300 -0.250 0.000 0.842 81 V CB 0.889 32.635 31.823 -0.129 0.000 0.996 81 V HN 0.816 nan 8.190 nan 0.000 0.426 82 Y N 3.888 124.122 120.300 -0.110 0.000 2.539 82 Y HA 0.436 4.985 4.550 -0.002 0.000 0.352 82 Y C 0.330 176.288 175.900 0.096 0.000 1.004 82 Y CA -0.203 57.735 58.100 -0.270 0.000 1.278 82 Y CB 1.060 39.021 38.460 -0.832 0.000 1.136 82 Y HN 0.379 nan 8.280 nan 0.000 0.528 83 V N 5.549 125.759 119.914 0.492 0.000 2.513 83 V HA 0.346 4.465 4.120 -0.001 0.000 0.299 83 V C -0.586 175.844 176.094 0.560 0.000 1.035 83 V CA -0.955 61.623 62.300 0.464 0.000 0.889 83 V CB 1.904 33.863 31.823 0.227 0.000 0.988 83 V HN 0.404 nan 8.190 nan 0.000 0.440 84 L N 4.094 125.599 121.223 0.470 0.000 2.313 84 L HA 0.799 5.139 4.340 -0.001 0.000 0.283 84 L C 0.255 177.285 176.870 0.266 0.000 1.013 84 L CA -0.225 54.803 54.840 0.313 0.000 0.816 84 L CB 1.393 43.645 42.059 0.322 0.000 1.236 84 L HN 0.771 nan 8.230 nan 0.000 0.419 85 A N 5.533 128.414 122.820 0.102 0.000 2.253 85 A HA 0.691 5.011 4.320 -0.001 0.000 0.316 85 A C -0.905 176.487 177.584 -0.321 0.000 1.327 85 A CA -0.381 51.517 52.037 -0.231 0.000 0.917 85 A CB -0.257 18.743 19.000 0.001 0.000 1.162 85 A HN 0.582 nan 8.150 nan 0.000 0.535 86 F N 0.634 120.204 119.950 -0.634 0.000 2.620 86 F HA 0.824 5.350 4.527 -0.002 0.000 0.320 86 F C 0.164 175.595 175.800 -0.614 0.000 1.069 86 F CA -1.427 56.327 58.000 -0.410 0.000 0.953 86 F CB 1.427 40.285 39.000 -0.238 0.000 1.322 86 F HN 0.562 nan 8.300 nan 0.000 0.479 87 A N 1.822 124.520 122.820 -0.203 0.000 2.395 87 A HA 0.572 4.892 4.320 -0.001 0.000 0.286 87 A C -1.487 175.737 177.584 -0.601 0.000 1.193 87 A CA -0.062 51.386 52.037 -0.982 0.000 0.852 87 A CB -1.039 17.079 19.000 -1.470 0.000 1.118 87 A HN 0.593 nan 8.150 nan 0.000 0.524 88 F N 2.430 122.375 119.950 -0.010 0.000 2.686 88 F HA 0.590 5.117 4.527 -0.000 0.000 0.365 88 F C 0.769 176.229 175.800 -0.567 0.000 1.196 88 F CA 0.260 58.075 58.000 -0.307 0.000 1.198 88 F CB 1.635 40.538 39.000 -0.161 0.000 1.454 88 F HN 0.894 nan 8.300 nan 0.000 0.539 89 G N 0.318 108.406 108.800 -1.187 0.000 2.340 89 G HA2 0.467 4.426 3.960 -0.001 0.000 0.299 89 G HA3 0.467 4.426 3.960 -0.001 0.000 0.299 89 G C -2.397 171.433 174.900 -1.784 0.000 1.291 89 G CA -0.703 43.695 45.100 -1.170 0.000 0.841 89 G HN 0.029 nan 8.290 nan 0.000 0.500 90 Y N -0.091 119.894 120.300 -0.525 0.000 2.477 90 Y HA 0.705 5.254 4.550 -0.001 0.000 0.347 90 Y C 0.154 176.206 175.900 0.254 0.000 0.981 90 Y CA -0.745 57.281 58.100 -0.124 0.000 1.033 90 Y CB 2.594 41.075 38.460 0.034 0.000 1.245 90 Y HN 0.595 nan 8.280 nan 0.000 0.455 91 Q N 5.295 125.415 119.800 0.533 0.000 2.340 91 Q HA 0.530 4.869 4.340 -0.001 0.000 0.268 91 Q C -2.991 173.225 176.000 0.360 0.000 1.031 91 Q CA -2.316 53.744 55.803 0.428 0.000 0.804 91 Q CB 2.797 31.767 28.738 0.388 0.000 1.286 91 Q HN 0.303 nan 8.270 nan 0.000 0.448 92 P HA 0.198 nan 4.420 nan 0.000 0.277 92 P C -1.061 176.374 177.300 0.226 0.000 1.271 92 P CA -0.415 62.821 63.100 0.227 0.000 0.795 92 P CB 0.631 32.431 31.700 0.168 0.000 1.101 93 N N 0.358 119.167 118.700 0.181 0.000 2.599 93 N HA 0.290 5.029 4.740 -0.001 0.000 0.283 93 N C -2.705 172.871 175.510 0.110 0.000 1.160 93 N CA -1.250 51.895 53.050 0.158 0.000 0.869 93 N CB 0.556 39.157 38.487 0.190 0.000 1.448 93 N HN 0.269 nan 8.380 nan 0.000 0.535 94 P HA 0.510 nan 4.420 nan 0.000 0.280 94 P C -0.244 177.103 177.300 0.078 0.000 1.272 94 P CA -0.495 62.648 63.100 0.072 0.000 0.819 94 P CB 1.546 33.267 31.700 0.035 0.000 1.122 95 I N 0.834 121.452 120.570 0.081 0.000 2.396 95 I HA 0.145 4.315 4.170 -0.001 0.000 0.289 95 I C 0.938 177.062 176.117 0.012 0.000 1.056 95 I CA -0.132 61.221 61.300 0.088 0.000 1.365 95 I CB 0.381 38.487 38.000 0.177 0.000 1.407 95 I HN 0.452 nan 8.210 nan 0.000 0.509 96 E N 8.099 128.291 120.200 -0.013 0.000 2.145 96 E HA 0.555 4.905 4.350 -0.001 0.000 0.262 96 E C -1.447 175.080 176.600 -0.122 0.000 0.883 96 E CA -0.677 55.684 56.400 -0.064 0.000 0.748 96 E CB 1.401 31.073 29.700 -0.046 0.000 1.140 96 E HN 0.475 nan 8.360 nan 0.000 0.417 97 V N 1.329 121.139 119.914 -0.173 0.000 3.007 97 V HA 0.715 4.834 4.120 -0.001 0.000 0.311 97 V C -2.743 173.218 176.094 -0.221 0.000 1.120 97 V CA -2.562 59.588 62.300 -0.250 0.000 0.980 97 V CB 1.562 33.258 31.823 -0.211 0.000 1.033 97 V HN 0.578 nan 8.190 nan 0.000 0.429 98 P HA 0.241 nan 4.420 nan 0.000 0.278 98 P C -0.759 176.524 177.300 -0.028 0.000 1.238 98 P CA -0.205 62.809 63.100 -0.142 0.000 0.794 98 P CB 0.987 32.585 31.700 -0.170 0.000 0.955 99 Q N 1.386 121.198 119.800 0.020 0.000 2.392 99 Q HA 0.305 4.645 4.340 -0.001 0.000 0.262 99 Q C 0.901 176.949 176.000 0.081 0.000 1.003 99 Q CA 0.396 56.251 55.803 0.087 0.000 0.888 99 Q CB -0.292 28.497 28.738 0.084 0.000 1.260 99 Q HN 0.812 nan 8.270 nan 0.000 0.435 100 G N 1.179 110.035 108.800 0.093 0.000 2.189 100 G HA2 -0.327 3.633 3.960 -0.001 0.000 0.267 100 G HA3 -0.327 3.633 3.960 -0.001 0.000 0.267 100 G C 0.202 175.138 174.900 0.061 0.000 0.975 100 G CA 0.207 45.342 45.100 0.058 0.000 0.644 100 G HN 1.149 nan 8.290 nan 0.000 0.537 101 A N -0.247 122.632 122.820 0.099 0.000 2.293 101 A HA 0.720 5.039 4.320 -0.001 0.000 0.302 101 A C 0.314 177.963 177.584 0.108 0.000 1.119 101 A CA 0.357 52.479 52.037 0.142 0.000 0.823 101 A CB 0.877 20.048 19.000 0.284 0.000 1.097 101 A HN 0.772 nan 8.150 nan 0.000 0.491 102 E N 1.467 121.712 120.200 0.075 0.000 2.257 102 E HA 0.326 4.675 4.350 -0.001 0.000 0.278 102 E C -0.853 175.775 176.600 0.047 0.000 1.049 102 E CA -0.177 56.236 56.400 0.021 0.000 0.876 102 E CB 0.103 29.790 29.700 -0.022 0.000 1.035 102 E HN 0.301 nan 8.360 nan 0.000 0.419 103 I N 5.473 126.046 120.570 0.005 0.000 2.359 103 I HA 0.250 4.419 4.170 -0.001 0.000 0.294 103 I C -0.469 175.540 176.117 -0.179 0.000 0.987 103 I CA -1.080 60.156 61.300 -0.106 0.000 1.225 103 I CB 1.331 39.219 38.000 -0.187 0.000 1.366 103 I HN 0.306 nan 8.210 nan 0.000 0.466 104 V N 7.086 126.859 119.914 -0.235 0.000 2.326 104 V HA 0.355 4.474 4.120 -0.001 0.000 0.281 104 V C -0.262 175.669 176.094 -0.272 0.000 1.015 104 V CA -0.612 61.582 62.300 -0.178 0.000 0.823 104 V CB 0.701 32.455 31.823 -0.115 0.000 1.009 104 V HN 0.331 nan 8.190 nan 0.000 0.436 105 F N 4.167 124.101 119.950 -0.026 0.000 2.427 105 F HA 0.486 5.012 4.527 -0.002 0.000 0.352 105 F C 0.881 176.617 175.800 -0.107 0.000 1.100 105 F CA -0.303 57.649 58.000 -0.080 0.000 1.191 105 F CB 0.935 39.892 39.000 -0.072 0.000 1.128 105 F HN 0.206 nan 8.300 nan 0.000 0.533 106 K N 5.830 126.254 120.400 0.041 0.000 2.464 106 K HA 0.480 4.800 4.320 -0.001 0.000 0.252 106 K C -0.901 175.942 176.600 0.405 0.000 1.000 106 K CA -0.204 56.168 56.287 0.142 0.000 0.951 106 K CB 1.603 34.075 32.500 -0.046 0.000 1.183 106 K HN 0.554 nan 8.250 nan 0.000 0.445 107 I N 0.856 121.574 120.570 0.247 0.000 2.433 107 I HA 0.386 4.555 4.170 -0.001 0.000 0.292 107 I C 0.471 176.626 176.117 0.063 0.000 1.001 107 I CA -0.595 60.786 61.300 0.134 0.000 1.119 107 I CB 2.111 39.969 38.000 -0.237 0.000 1.289 107 I HN 0.326 nan 8.210 nan 0.000 0.438 108 T N 2.806 117.317 114.554 -0.070 0.000 2.778 108 T HA 0.553 4.903 4.350 -0.001 0.000 0.293 108 T C -1.349 173.255 174.700 -0.160 0.000 1.144 108 T CA -0.484 61.483 62.100 -0.223 0.000 1.010 108 T CB 1.967 70.511 68.868 -0.540 0.000 1.325 108 T HN 0.576 nan 8.240 nan 0.000 0.515 109 S N 0.993 116.619 115.700 -0.124 0.000 2.500 109 S HA 0.663 5.132 4.470 -0.001 0.000 0.301 109 S C -2.233 172.321 174.600 -0.075 0.000 1.092 109 S CA -1.674 56.512 58.200 -0.023 0.000 1.030 109 S CB 1.946 65.193 63.200 0.079 0.000 1.031 109 S HN 0.570 nan 8.310 nan 0.000 0.483 110 P HA 0.239 nan 4.420 nan 0.000 0.262 110 P C -0.498 176.772 177.300 -0.050 0.000 1.304 110 P CA 0.283 63.343 63.100 -0.067 0.000 0.859 110 P CB 0.120 31.784 31.700 -0.060 0.000 1.310 111 D N -0.890 119.490 120.400 -0.033 0.000 2.614 111 D HA 0.094 4.734 4.640 -0.001 0.000 0.129 111 D C 0.553 176.794 176.300 -0.099 0.000 1.441 111 D CA 0.037 54.002 54.000 -0.059 0.000 1.519 111 D CB -0.199 40.566 40.800 -0.057 0.000 1.929 111 D HN -0.051 nan 8.370 nan 0.000 0.204 112 V N -1.211 118.600 119.914 -0.172 0.000 3.182 112 V HA 0.607 4.726 4.120 -0.001 0.000 0.311 112 V C -0.120 175.757 176.094 -0.361 0.000 1.221 112 V CA -1.341 60.810 62.300 -0.248 0.000 1.060 112 V CB 1.328 32.986 31.823 -0.277 0.000 1.164 112 V HN 0.303 nan 8.190 nan 0.000 0.466 113 I N 2.185 122.568 120.570 -0.311 0.000 2.529 113 I HA 0.371 4.540 4.170 -0.001 0.000 0.284 113 I C 0.162 176.048 176.117 -0.384 0.000 1.082 113 I CA 0.140 61.299 61.300 -0.234 0.000 1.406 113 I CB 0.110 38.040 38.000 -0.116 0.000 1.405 113 I HN 0.673 nan 8.210 nan 0.000 0.548 114 H N 3.344 122.424 119.070 0.016 0.000 2.908 114 H HA 0.551 5.106 4.556 -0.001 0.000 0.350 114 H C -0.104 175.303 175.328 0.132 0.000 1.217 114 H CA -0.724 55.359 56.048 0.058 0.000 1.168 114 H CB 1.985 31.762 29.762 0.025 0.000 1.891 114 H HN 0.662 nan 8.280 nan 0.000 0.566 115 G N -0.024 108.995 108.800 0.365 0.000 2.417 115 G HA2 0.449 4.408 3.960 -0.001 0.000 0.334 115 G HA3 0.449 4.408 3.960 -0.001 0.000 0.334 115 G C -1.719 173.442 174.900 0.434 0.000 1.150 115 G CA -0.371 44.924 45.100 0.324 0.000 0.923 115 G HN 0.341 nan 8.290 nan 0.000 0.485 116 F N 1.847 121.903 119.950 0.176 0.000 2.646 116 F HA 0.466 4.993 4.527 -0.000 0.000 0.364 116 F C -0.813 175.015 175.800 0.046 0.000 1.137 116 F CA -0.928 57.121 58.000 0.083 0.000 1.085 116 F CB 1.362 40.382 39.000 0.032 0.000 1.331 116 F HN 0.570 nan 8.300 nan 0.000 0.472 117 H N 4.389 123.230 119.070 -0.381 0.000 2.658 117 H HA 0.638 5.193 4.556 -0.001 0.000 0.337 117 H C -1.792 173.260 175.328 -0.459 0.000 1.009 117 H CA -0.818 55.044 56.048 -0.309 0.000 1.231 117 H CB 1.684 31.382 29.762 -0.106 0.000 1.508 117 H HN 0.272 nan 8.280 nan 0.000 0.517 118 V N 5.184 124.605 119.914 -0.822 0.000 2.364 118 V HA 0.140 4.259 4.120 -0.001 0.000 0.272 118 V C 0.393 176.078 176.094 -0.682 0.000 1.036 118 V CA -0.776 61.107 62.300 -0.695 0.000 0.880 118 V CB 0.714 32.225 31.823 -0.519 0.000 0.991 118 V HN 0.786 nan 8.190 nan 0.000 0.460 119 E N 3.640 123.517 120.200 -0.539 0.000 2.384 119 E HA 0.436 4.785 4.350 -0.001 0.000 0.266 119 E C 1.182 177.707 176.600 -0.124 0.000 1.012 119 E CA 1.300 57.457 56.400 -0.404 0.000 0.901 119 E CB 0.759 30.322 29.700 -0.228 0.000 0.967 119 E HN 0.904 nan 8.360 nan 0.000 0.435 120 G N 2.794 111.578 108.800 -0.026 0.000 2.195 120 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.246 120 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.246 120 G C 0.441 175.399 174.900 0.097 0.000 0.984 120 G CA 0.624 45.759 45.100 0.058 0.000 0.633 120 G HN 0.981 nan 8.290 nan 0.000 0.525 121 T N -2.035 112.544 114.554 0.042 0.000 2.905 121 T HA 0.566 4.916 4.350 -0.001 0.000 0.283 121 T C 1.039 175.772 174.700 0.055 0.000 1.031 121 T CA 0.397 62.509 62.100 0.019 0.000 1.002 121 T CB 1.414 70.096 68.868 -0.309 0.000 1.200 121 T HN 0.480 nan 8.240 nan 0.000 0.560 122 N N -0.331 118.412 118.700 0.072 0.000 2.398 122 N HA 0.095 4.835 4.740 -0.001 0.000 0.188 122 N C 0.120 175.667 175.510 0.061 0.000 1.122 122 N CA -0.117 52.993 53.050 0.099 0.000 0.866 122 N CB -0.702 37.874 38.487 0.148 0.000 0.970 122 N HN 0.702 nan 8.380 nan 0.000 0.462 123 I N 1.194 121.728 120.570 -0.059 0.000 2.421 123 I HA 0.073 4.242 4.170 -0.001 0.000 0.291 123 I C 0.196 176.388 176.117 0.124 0.000 1.089 123 I CA 0.186 61.466 61.300 -0.033 0.000 1.354 123 I CB -0.052 37.809 38.000 -0.231 0.000 1.413 123 I HN 0.276 nan 8.210 nan 0.000 0.513 124 N N 6.992 125.778 118.700 0.144 0.000 2.839 124 N HA 0.319 5.058 4.740 -0.001 0.000 0.230 124 N C -1.451 174.131 175.510 0.121 0.000 1.388 124 N CA -0.319 52.814 53.050 0.139 0.000 0.747 124 N CB 1.160 39.658 38.487 0.019 0.000 1.411 124 N HN 0.376 nan 8.380 nan 0.000 0.556 125 V N -0.417 119.608 119.914 0.185 0.000 2.864 125 V HA 0.687 4.807 4.120 -0.001 0.000 0.314 125 V C -0.247 175.949 176.094 0.169 0.000 1.073 125 V CA -0.844 61.551 62.300 0.158 0.000 0.956 125 V CB 1.798 33.715 31.823 0.158 0.000 1.023 125 V HN 0.309 nan 8.190 nan 0.000 0.435 126 E N 1.738 122.010 120.200 0.120 0.000 2.331 126 E HA 0.592 4.942 4.350 -0.001 0.000 0.272 126 E C -0.795 175.870 176.600 0.109 0.000 1.036 126 E CA -0.482 55.986 56.400 0.113 0.000 0.864 126 E CB 1.644 31.386 29.700 0.071 0.000 1.035 126 E HN 0.603 nan 8.360 nan 0.000 0.408 127 V N 3.671 123.658 119.914 0.122 0.000 2.378 127 V HA 0.278 4.397 4.120 -0.001 0.000 0.288 127 V C -0.838 175.284 176.094 0.046 0.000 1.016 127 V CA -0.843 61.514 62.300 0.094 0.000 0.840 127 V CB 0.703 32.614 31.823 0.145 0.000 0.994 127 V HN 0.451 nan 8.190 nan 0.000 0.431 128 L N 7.518 128.748 121.223 0.012 0.000 2.317 128 L HA 0.580 4.919 4.340 -0.001 0.000 0.281 128 L C -2.410 174.435 176.870 -0.042 0.000 1.024 128 L CA -1.787 53.043 54.840 -0.017 0.000 0.810 128 L CB 1.337 43.387 42.059 -0.015 0.000 1.240 128 L HN 0.376 nan 8.230 nan 0.000 0.427 129 P HA 0.180 nan 4.420 nan 0.000 0.264 129 P C 0.783 178.038 177.300 -0.075 0.000 1.193 129 P CA 0.883 63.938 63.100 -0.074 0.000 0.763 129 P CB 0.721 32.378 31.700 -0.072 0.000 0.810 130 G N 2.079 110.817 108.800 -0.104 0.000 2.268 130 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.240 130 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.240 130 G C -0.006 174.848 174.900 -0.076 0.000 1.010 130 G CA -0.259 44.789 45.100 -0.087 0.000 0.618 130 G HN 0.551 nan 8.290 nan 0.000 0.516 131 E N -0.192 119.966 120.200 -0.069 0.000 2.207 131 E HA 0.570 4.919 4.350 -0.001 0.000 0.270 131 E C -0.575 176.003 176.600 -0.037 0.000 0.927 131 E CA -0.842 55.538 56.400 -0.034 0.000 0.799 131 E CB 2.712 32.406 29.700 -0.011 0.000 1.172 131 E HN 0.094 nan 8.360 nan 0.000 0.404 132 V N 2.238 122.165 119.914 0.023 0.000 2.383 132 V HA 0.164 4.283 4.120 -0.001 0.000 0.275 132 V C -0.116 176.035 176.094 0.094 0.000 1.036 132 V CA -0.424 61.931 62.300 0.091 0.000 0.889 132 V CB 1.376 33.335 31.823 0.227 0.000 0.985 132 V HN 0.570 nan 8.190 nan 0.000 0.459 133 S N 3.309 119.060 115.700 0.084 0.000 2.475 133 S HA 0.423 4.892 4.470 -0.001 0.000 0.281 133 S C 0.255 174.907 174.600 0.086 0.000 1.198 133 S CA -0.357 57.884 58.200 0.068 0.000 1.063 133 S CB 1.082 64.307 63.200 0.041 0.000 0.972 133 S HN 0.799 nan 8.310 nan 0.000 0.486 134 T N 3.291 117.898 114.554 0.087 0.000 2.767 134 T HA 0.483 4.832 4.350 -0.001 0.000 0.288 134 T C -0.518 174.249 174.700 0.111 0.000 0.963 134 T CA -0.383 61.773 62.100 0.093 0.000 1.019 134 T CB 0.748 69.660 68.868 0.075 0.000 0.923 134 T HN 0.325 nan 8.240 nan 0.000 0.468 135 V N 5.279 125.291 119.914 0.164 0.000 2.482 135 V HA 0.452 4.571 4.120 -0.001 0.000 0.295 135 V C -0.164 176.096 176.094 0.277 0.000 1.026 135 V CA -0.996 61.441 62.300 0.228 0.000 0.856 135 V CB 1.659 33.648 31.823 0.277 0.000 1.001 135 V HN 0.759 nan 8.190 nan 0.000 0.424 136 R N 3.907 124.524 120.500 0.195 0.000 2.393 136 R HA 0.726 5.065 4.340 -0.001 0.000 0.310 136 R C -1.489 174.935 176.300 0.208 0.000 0.968 136 R CA -0.670 55.515 56.100 0.142 0.000 0.867 136 R CB 1.977 32.313 30.300 0.060 0.000 1.124 136 R HN 0.664 nan 8.270 nan 0.000 0.450 137 Y N 0.112 120.399 120.300 -0.021 0.000 2.571 137 Y HA 0.306 4.855 4.550 -0.001 0.000 0.341 137 Y C -1.151 174.629 175.900 -0.200 0.000 1.076 137 Y CA -0.533 57.479 58.100 -0.146 0.000 1.029 137 Y CB 2.713 41.029 38.460 -0.239 0.000 1.308 137 Y HN 0.496 nan 8.280 nan 0.000 0.461 138 T N 5.495 119.579 114.554 -0.782 0.000 2.809 138 T HA 0.428 4.777 4.350 -0.001 0.000 0.284 138 T C -1.202 173.156 174.700 -0.569 0.000 0.992 138 T CA -0.375 61.465 62.100 -0.434 0.000 0.957 138 T CB 0.054 68.761 68.868 -0.268 0.000 0.942 138 T HN 0.322 nan 8.240 nan 0.000 0.439 139 F N 3.430 123.348 119.950 -0.054 0.000 2.438 139 F HA 0.301 4.828 4.527 -0.001 0.000 0.360 139 F C 1.775 177.586 175.800 0.020 0.000 1.118 139 F CA -0.561 57.461 58.000 0.036 0.000 1.164 139 F CB 0.917 39.922 39.000 0.008 0.000 1.131 139 F HN 0.345 nan 8.300 nan 0.000 0.527 140 K N 2.407 122.897 120.400 0.150 0.000 2.167 140 K HA -0.019 4.301 4.320 -0.001 0.000 0.203 140 K C 0.725 177.421 176.600 0.160 0.000 1.052 140 K CA 0.600 56.951 56.287 0.107 0.000 0.956 140 K CB 0.136 32.668 32.500 0.054 0.000 0.735 140 K HN 0.586 nan 8.250 nan 0.000 0.451 141 R N 1.402 122.058 120.500 0.259 0.000 2.599 141 R HA 0.336 4.675 4.340 -0.001 0.000 0.295 141 R C -2.943 173.519 176.300 0.270 0.000 0.963 141 R CA -1.781 54.447 56.100 0.214 0.000 0.883 141 R CB 1.685 32.084 30.300 0.166 0.000 1.171 141 R HN -0.264 nan 8.270 nan 0.000 0.450 142 P HA 0.309 nan 4.420 nan 0.000 0.270 142 P C -0.453 176.902 177.300 0.091 0.000 1.223 142 P CA 0.301 63.476 63.100 0.124 0.000 0.785 142 P CB 0.976 32.712 31.700 0.060 0.000 0.923 143 G N -0.025 108.813 108.800 0.063 0.000 2.369 143 G HA2 0.076 4.035 3.960 -0.001 0.000 0.307 143 G HA3 0.076 4.035 3.960 -0.001 0.000 0.307 143 G C -1.732 173.141 174.900 -0.046 0.000 1.327 143 G CA -0.778 44.294 45.100 -0.048 0.000 0.963 143 G HN 0.571 nan 8.290 nan 0.000 0.590 144 E N -0.352 119.761 120.200 -0.146 0.000 2.200 144 E HA 0.610 4.959 4.350 -0.001 0.000 0.283 144 E C -1.109 175.364 176.600 -0.211 0.000 1.015 144 E CA -0.592 55.746 56.400 -0.103 0.000 0.819 144 E CB 0.672 30.312 29.700 -0.100 0.000 1.081 144 E HN 0.390 nan 8.360 nan 0.000 0.397 145 Y N 2.271 122.491 120.300 -0.135 0.000 2.468 145 Y HA 0.366 4.915 4.550 -0.001 0.000 0.342 145 Y C 0.249 176.041 175.900 -0.181 0.000 1.021 145 Y CA -0.914 57.103 58.100 -0.138 0.000 1.079 145 Y CB 1.559 39.948 38.460 -0.118 0.000 1.226 145 Y HN 0.440 nan 8.280 nan 0.000 0.460 146 R N 3.034 123.488 120.500 -0.077 0.000 2.312 146 R HA 0.612 4.951 4.340 -0.001 0.000 0.311 146 R C -1.405 174.738 176.300 -0.261 0.000 1.004 146 R CA -0.387 55.611 56.100 -0.171 0.000 0.902 146 R CB 0.481 30.656 30.300 -0.207 0.000 1.073 146 R HN 0.729 nan 8.270 nan 0.000 0.457 147 I N 5.943 126.329 120.570 -0.307 0.000 2.336 147 I HA 0.304 4.474 4.170 -0.001 0.000 0.292 147 I C -0.287 175.674 176.117 -0.259 0.000 0.991 147 I CA -0.733 60.253 61.300 -0.524 0.000 1.227 147 I CB 1.361 38.823 38.000 -0.897 0.000 1.366 147 I HN 0.402 nan 8.210 nan 0.000 0.466 148 I N 5.004 125.459 120.570 -0.192 0.000 2.740 148 I HA 0.268 4.438 4.170 -0.001 0.000 0.303 148 I C -0.318 175.903 176.117 0.174 0.000 1.044 148 I CA -1.104 60.266 61.300 0.116 0.000 1.064 148 I CB 1.828 39.923 38.000 0.158 0.000 1.249 148 I HN 0.570 nan 8.210 nan 0.000 0.433 149 C N 4.695 124.142 119.300 0.245 0.000 2.273 149 C HA 0.383 4.843 4.460 -0.001 0.000 0.328 149 C C 1.357 176.540 174.990 0.321 0.000 1.275 149 C CA -0.369 58.832 59.018 0.304 0.000 1.704 149 C CB -0.894 27.023 27.740 0.294 0.000 2.326 149 C HN 0.867 nan 8.230 nan 0.000 0.517 150 N N 1.619 120.509 118.700 0.317 0.000 2.424 150 N HA 0.037 4.777 4.740 -0.001 0.000 0.178 150 N C -0.175 175.489 175.510 0.257 0.000 1.060 150 N CA 0.385 53.591 53.050 0.260 0.000 0.901 150 N CB 0.191 38.768 38.487 0.149 0.000 0.979 150 N HN 0.717 nan 8.380 nan 0.000 0.451 151 Q N 0.945 120.899 119.800 0.257 0.000 2.368 151 Q HA 0.072 4.411 4.340 -0.001 0.000 0.263 151 Q C -1.181 174.782 176.000 -0.062 0.000 1.009 151 Q CA -0.530 55.334 55.803 0.101 0.000 0.818 151 Q CB 1.084 29.865 28.738 0.072 0.000 1.239 151 Q HN 0.253 nan 8.270 nan 0.000 0.464 152 Y N 2.657 122.691 120.300 -0.444 0.000 2.802 152 Y HA -0.120 4.429 4.550 -0.001 0.000 0.333 152 Y C 0.755 176.457 175.900 -0.331 0.000 1.244 152 Y CA 0.197 57.773 58.100 -0.873 0.000 1.558 152 Y CB 0.336 38.465 38.460 -0.550 0.000 1.233 152 Y HN 0.722 nan 8.280 nan 0.000 0.547 153 C N 4.035 122.886 119.300 -0.748 0.000 3.125 153 C HA 0.845 5.304 4.460 -0.001 0.000 0.284 153 C C 0.841 175.613 174.990 -0.363 0.000 1.386 153 C CA -0.188 58.591 59.018 -0.399 0.000 1.763 153 C CB -1.113 26.574 27.740 -0.088 0.000 2.377 153 C HN 1.422 nan 8.230 nan 0.000 0.620 154 G N 1.632 109.786 108.800 -1.077 0.000 2.422 154 G HA2 -0.002 3.958 3.960 -0.001 0.000 0.607 154 G HA3 -0.002 3.958 3.960 -0.001 0.000 0.607 154 G C 0.193 174.866 174.900 -0.379 0.000 1.270 154 G CA -0.247 44.476 45.100 -0.628 0.000 0.992 154 G HN 1.110 nan 8.290 nan 0.000 0.499 155 L N -1.586 119.553 121.223 -0.140 0.000 2.320 155 L HA -0.287 4.053 4.340 -0.001 0.000 0.243 155 L C 2.605 179.206 176.870 -0.449 0.000 1.131 155 L CA 3.166 57.896 54.840 -0.183 0.000 0.843 155 L CB -1.458 40.526 42.059 -0.125 0.000 0.976 155 L HN 1.645 nan 8.230 nan 0.000 0.437 156 G N -2.221 105.862 108.800 -1.196 0.000 2.848 156 G HA2 -0.133 3.827 3.960 -0.001 0.000 0.208 156 G HA3 -0.133 3.827 3.960 -0.001 0.000 0.208 156 G C 1.053 175.388 174.900 -0.942 0.000 1.152 156 G CA 0.659 44.896 45.100 -1.438 0.000 0.789 156 G HN 0.729 nan 8.290 nan 0.000 0.531 157 H N 0.669 119.339 119.070 -0.667 0.000 2.321 157 H HA -0.208 4.348 4.556 -0.001 0.000 0.295 157 H C 2.392 177.601 175.328 -0.199 0.000 1.102 157 H CA 2.392 58.310 56.048 -0.217 0.000 1.266 157 H CB -0.120 29.589 29.762 -0.088 0.000 1.363 157 H HN 0.412 nan 8.280 nan 0.000 0.492 158 Q N -0.476 119.143 119.800 -0.302 0.000 2.152 158 Q HA -0.123 4.217 4.340 -0.001 0.000 0.206 158 Q C 0.737 176.421 176.000 -0.526 0.000 0.985 158 Q CA 1.562 57.175 55.803 -0.316 0.000 0.863 158 Q CB 0.114 28.777 28.738 -0.125 0.000 0.904 158 Q HN 0.589 nan 8.270 nan 0.000 0.422 159 N N -0.138 118.221 118.700 -0.568 0.000 2.380 159 N HA 0.106 4.846 4.740 -0.001 0.000 0.255 159 N C -0.753 174.233 175.510 -0.874 0.000 1.158 159 N CA -0.039 52.547 53.050 -0.773 0.000 0.878 159 N CB 0.493 38.800 38.487 -0.299 0.000 1.138 159 N HN 0.231 nan 8.380 nan 0.000 0.509 160 M N 1.400 120.488 119.600 -0.854 0.000 2.201 160 M HA 0.298 4.778 4.480 -0.001 0.000 0.345 160 M C -1.634 174.435 176.300 -0.384 0.000 1.352 160 M CA -0.023 54.993 55.300 -0.473 0.000 1.218 160 M CB -0.148 32.320 32.600 -0.220 0.000 1.512 160 M HN -0.201 nan 8.290 nan 0.000 0.447 161 F N 2.476 122.486 119.950 0.099 0.000 2.576 161 F HA 0.880 5.407 4.527 -0.001 0.000 0.313 161 F C 0.389 176.308 175.800 0.198 0.000 1.078 161 F CA -1.224 56.846 58.000 0.117 0.000 0.921 161 F CB 1.982 40.997 39.000 0.026 0.000 1.232 161 F HN 0.555 nan 8.300 nan 0.000 0.459 162 G N 0.003 108.958 108.800 0.259 0.000 2.798 162 G HA2 0.676 4.635 3.960 -0.001 0.000 0.286 162 G HA3 0.676 4.635 3.960 -0.001 0.000 0.286 162 G C -1.675 173.207 174.900 -0.029 0.000 1.389 162 G CA -0.815 44.353 45.100 0.113 0.000 0.894 162 G HN 0.511 nan 8.290 nan 0.000 0.488 163 T N 0.394 114.938 114.554 -0.017 0.000 2.886 163 T HA 0.554 4.904 4.350 -0.001 0.000 0.292 163 T C -0.629 174.053 174.700 -0.030 0.000 1.012 163 T CA -0.143 61.938 62.100 -0.033 0.000 0.982 163 T CB 1.349 70.217 68.868 0.001 0.000 1.018 163 T HN 0.377 nan 8.240 nan 0.000 0.451 164 I N 2.584 123.127 120.570 -0.045 0.000 2.406 164 I HA 0.508 4.678 4.170 -0.001 0.000 0.290 164 I C -0.677 175.410 176.117 -0.050 0.000 0.999 164 I CA -1.086 60.172 61.300 -0.069 0.000 1.124 164 I CB 1.965 39.855 38.000 -0.183 0.000 1.289 164 I HN 0.257 nan 8.210 nan 0.000 0.441 165 V N 7.238 127.109 119.914 -0.073 0.000 2.350 165 V HA 0.282 4.401 4.120 -0.001 0.000 0.285 165 V C -0.055 175.980 176.094 -0.100 0.000 1.014 165 V CA -0.667 61.602 62.300 -0.051 0.000 0.831 165 V CB 1.677 33.481 31.823 -0.033 0.000 1.000 165 V HN 0.388 nan 8.190 nan 0.000 0.433 166 V N 6.936 126.806 119.914 -0.072 0.000 2.348 166 V HA 0.457 4.576 4.120 -0.001 0.000 0.270 166 V C 0.355 176.437 176.094 -0.021 0.000 1.037 166 V CA -0.654 61.589 62.300 -0.094 0.000 0.872 166 V CB 1.120 32.908 31.823 -0.058 0.000 1.002 166 V HN 0.899 nan 8.190 nan 0.000 0.464 167 K N 3.821 124.195 120.400 -0.043 0.000 2.258 167 K HA 0.692 5.012 4.320 -0.001 0.000 0.236 167 K C -0.394 176.200 176.600 -0.011 0.000 1.008 167 K CA -0.823 55.451 56.287 -0.021 0.000 0.869 167 K CB 2.093 34.573 32.500 -0.033 0.000 1.171 167 K HN 0.515 nan 8.250 nan 0.000 0.447 168 E N 0.000 120.200 120.200 -0.001 0.000 2.725 168 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 168 E CA 0.000 56.404 56.400 0.006 0.000 0.976 168 E CB 0.000 29.707 29.700 0.012 0.000 0.812 168 E HN 0.000 nan 8.360 nan 0.000 0.440