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 3jso_1_B DATA FIRST_RESID 2 DATA SEQUENCE KALTARQQEV FDLIRDHISQ TGMPPTRAEI AQRLGFRSPN AAEEHLKALA DATA SEQUENCE RKGVIEIVSG ASRGIRLLXX XXXGLPLVGR VAAGEXXXXX XXIEGHYQVD DATA SEQUENCE PSLFKPNADF LLRVSGMSMK DIGIMDGDLL AVHKTQDVRN GQVVVARIDD DATA SEQUENCE EVTVARLKKQ GNKVELLPEN SEFKPIVVDL RQQSFTIEGL AVGVIRNGDW DATA SEQUENCE L 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.570 176.600 -0.050 0.000 0.988 2 K CA 0.000 56.264 56.287 -0.039 0.000 0.838 2 K CB 0.000 32.478 32.500 -0.037 0.000 1.064 3 A N 2.990 125.781 122.820 -0.049 0.000 2.293 3 A HA 0.710 5.030 4.320 0.002 0.000 0.302 3 A C -0.139 177.406 177.584 -0.065 0.000 1.119 3 A CA -0.624 51.378 52.037 -0.058 0.000 0.823 3 A CB 0.488 19.461 19.000 -0.046 0.000 1.097 3 A HN 0.590 nan 8.150 nan 0.000 0.491 4 L N 1.492 122.668 121.223 -0.079 0.000 2.371 4 L HA 0.336 4.677 4.340 0.002 0.000 0.272 4 L C 1.299 178.137 176.870 -0.054 0.000 1.124 4 L CA -0.523 54.270 54.840 -0.079 0.000 0.816 4 L CB 1.106 43.102 42.059 -0.106 0.000 1.129 4 L HN 0.949 nan 8.230 nan 0.000 0.448 5 T N -0.714 113.809 114.554 -0.053 0.000 2.766 5 T HA 0.277 4.628 4.350 0.002 0.000 0.295 5 T C 1.259 175.954 174.700 -0.009 0.000 1.024 5 T CA -0.136 61.943 62.100 -0.034 0.000 1.018 5 T CB 1.279 70.119 68.868 -0.047 0.000 1.002 5 T HN 0.651 nan 8.240 nan 0.000 0.532 6 A N 0.842 123.668 122.820 0.011 0.000 1.908 6 A HA -0.107 4.213 4.320 0.002 0.000 0.218 6 A C 2.479 180.102 177.584 0.065 0.000 1.181 6 A CA 1.934 53.993 52.037 0.036 0.000 0.627 6 A CB -0.885 18.139 19.000 0.040 0.000 0.818 6 A HN 0.835 nan 8.150 nan 0.000 0.445 7 R N -0.529 120.017 120.500 0.078 0.000 2.093 7 R HA -0.000 4.341 4.340 0.002 0.000 0.224 7 R C 2.290 178.678 176.300 0.146 0.000 1.101 7 R CA 1.611 57.804 56.100 0.155 0.000 0.979 7 R CB -0.426 30.020 30.300 0.242 0.000 0.877 7 R HN 0.692 nan 8.270 nan 0.000 0.441 8 Q N -0.652 119.157 119.800 0.015 0.000 2.124 8 Q HA -0.217 4.124 4.340 0.002 0.000 0.202 8 Q C 1.903 177.959 176.000 0.093 0.000 0.977 8 Q CA 1.686 57.486 55.803 -0.005 0.000 0.850 8 Q CB -0.014 28.666 28.738 -0.097 0.000 0.901 8 Q HN 0.244 nan 8.270 nan 0.000 0.429 9 Q N 1.037 120.882 119.800 0.075 0.000 2.119 9 Q HA -0.193 4.148 4.340 0.002 0.000 0.201 9 Q C 1.623 177.732 176.000 0.182 0.000 0.972 9 Q CA 1.538 57.407 55.803 0.111 0.000 0.847 9 Q CB 0.036 28.809 28.738 0.057 0.000 0.903 9 Q HN 0.357 nan 8.270 nan 0.000 0.433 10 E N -1.197 119.094 120.200 0.152 0.000 2.110 10 E HA -0.145 4.206 4.350 0.002 0.000 0.193 10 E C 1.724 178.419 176.600 0.158 0.000 0.988 10 E CA 1.275 57.760 56.400 0.142 0.000 0.804 10 E CB 0.140 29.916 29.700 0.127 0.000 0.745 10 E HN 0.286 nan 8.360 nan 0.000 0.458 11 V N 0.686 120.725 119.914 0.208 0.000 2.358 11 V HA -0.217 3.904 4.120 0.002 0.000 0.246 11 V C 2.029 178.234 176.094 0.183 0.000 1.047 11 V CA 1.764 64.189 62.300 0.207 0.000 1.035 11 V CB -0.604 31.390 31.823 0.286 0.000 0.658 11 V HN 0.339 nan 8.190 nan 0.000 0.452 12 F N 1.510 121.505 119.950 0.074 0.000 2.134 12 F HA -0.195 4.333 4.527 0.002 0.000 0.299 12 F C 2.130 177.963 175.800 0.055 0.000 1.097 12 F CA 1.966 60.000 58.000 0.057 0.000 1.264 12 F CB -0.225 38.801 39.000 0.044 0.000 1.001 12 F HN 0.204 nan 8.300 nan 0.000 0.479 13 D N 0.143 120.655 120.400 0.187 0.000 2.264 13 D HA -0.115 4.526 4.640 0.002 0.000 0.208 13 D C 2.143 178.450 176.300 0.012 0.000 0.966 13 D CA 0.739 54.791 54.000 0.087 0.000 0.864 13 D CB -0.251 40.629 40.800 0.133 0.000 0.933 13 D HN 0.321 nan 8.370 nan 0.000 0.499 14 L N 0.322 121.556 121.223 0.019 0.000 2.068 14 L HA 0.002 4.343 4.340 0.002 0.000 0.204 14 L C 2.089 178.955 176.870 -0.007 0.000 1.076 14 L CA 1.040 55.882 54.840 0.005 0.000 0.753 14 L CB -0.180 41.881 42.059 0.003 0.000 0.910 14 L HN -0.081 nan 8.230 nan 0.000 0.439 15 I N -0.723 119.819 120.570 -0.047 0.000 2.179 15 I HA -0.319 3.852 4.170 0.002 0.000 0.242 15 I C 2.705 178.770 176.117 -0.087 0.000 1.088 15 I CA 1.498 62.765 61.300 -0.054 0.000 1.357 15 I CB -0.458 37.476 38.000 -0.109 0.000 1.051 15 I HN 0.249 nan 8.210 nan 0.000 0.409 16 R N 0.827 121.202 120.500 -0.210 0.000 2.091 16 R HA -0.263 4.078 4.340 0.002 0.000 0.238 16 R C 1.939 178.200 176.300 -0.065 0.000 1.136 16 R CA 2.389 58.380 56.100 -0.182 0.000 0.959 16 R CB -0.292 29.859 30.300 -0.248 0.000 0.856 16 R HN 0.360 nan 8.270 nan 0.000 0.437 17 D N -1.023 119.363 120.400 -0.024 0.000 2.123 17 D HA -0.183 4.458 4.640 0.002 0.000 0.200 17 D C 1.896 178.225 176.300 0.049 0.000 0.976 17 D CA 1.101 55.111 54.000 0.016 0.000 0.831 17 D CB -0.066 40.751 40.800 0.029 0.000 0.974 17 D HN 0.338 nan 8.370 nan 0.000 0.469 18 H N -0.312 118.731 119.070 -0.044 0.000 2.428 18 H HA 0.004 4.561 4.556 0.001 0.000 0.296 18 H C 2.074 177.382 175.328 -0.034 0.000 1.062 18 H CA 0.784 56.811 56.048 -0.034 0.000 1.350 18 H CB 0.202 29.945 29.762 -0.032 0.000 1.403 18 H HN 0.239 nan 8.280 nan 0.000 0.533 19 I N -0.404 120.136 120.570 -0.049 0.000 2.353 19 I HA -0.207 3.964 4.170 0.002 0.000 0.248 19 I C 2.713 178.778 176.117 -0.087 0.000 1.119 19 I CA 0.779 62.024 61.300 -0.091 0.000 1.417 19 I CB -0.168 37.798 38.000 -0.057 0.000 1.078 19 I HN 0.133 nan 8.210 nan 0.000 0.421 20 S N -0.089 115.576 115.700 -0.058 0.000 2.428 20 S HA -0.146 4.325 4.470 0.002 0.000 0.230 20 S C 1.909 176.480 174.600 -0.050 0.000 1.014 20 S CA 1.317 59.492 58.200 -0.042 0.000 0.957 20 S CB 0.033 63.221 63.200 -0.020 0.000 0.784 20 S HN 0.437 nan 8.310 nan 0.000 0.499 21 Q N -0.438 119.320 119.800 -0.070 0.000 2.200 21 Q HA 0.024 4.365 4.340 0.002 0.000 0.197 21 Q C 2.279 178.212 176.000 -0.111 0.000 0.953 21 Q CA 1.525 57.286 55.803 -0.069 0.000 0.851 21 Q CB -0.095 28.620 28.738 -0.038 0.000 0.938 21 Q HN 0.736 nan 8.270 nan 0.000 0.488 22 T N -3.892 110.535 114.554 -0.213 0.000 3.037 22 T HA 0.261 4.612 4.350 0.002 0.000 0.251 22 T C 1.384 175.983 174.700 -0.168 0.000 1.079 22 T CA 0.640 62.603 62.100 -0.229 0.000 1.067 22 T CB 0.690 69.306 68.868 -0.420 0.000 0.948 22 T HN 0.437 nan 8.240 nan 0.000 0.496 23 G N 2.116 110.826 108.800 -0.151 0.000 2.157 23 G HA2 -0.213 3.748 3.960 0.002 0.000 0.248 23 G HA3 -0.213 3.748 3.960 0.002 0.000 0.248 23 G C -0.008 174.837 174.900 -0.091 0.000 0.979 23 G CA 0.382 45.424 45.100 -0.096 0.000 0.650 23 G HN 0.972 nan 8.290 nan 0.000 0.529 24 M N -2.103 117.416 119.600 -0.135 0.000 2.484 24 M HA 0.710 5.190 4.480 0.002 0.000 0.289 24 M C -3.311 172.952 176.300 -0.061 0.000 1.206 24 M CA -2.467 52.783 55.300 -0.082 0.000 0.892 24 M CB 1.889 34.455 32.600 -0.057 0.000 1.712 24 M HN -0.128 nan 8.290 nan 0.000 0.462 25 P HA 0.306 nan 4.420 nan 0.000 0.272 25 P C -2.582 174.838 177.300 0.200 0.000 1.223 25 P CA -0.509 62.645 63.100 0.089 0.000 0.784 25 P CB -0.242 31.486 31.700 0.047 0.000 0.923 26 P HA 0.070 nan 4.420 nan 0.000 0.274 26 P C -0.244 177.089 177.300 0.055 0.000 1.246 26 P CA -0.037 63.145 63.100 0.137 0.000 0.795 26 P CB 0.238 31.866 31.700 -0.119 0.000 1.006 27 T N -0.969 113.599 114.554 0.022 0.000 2.847 27 T HA 0.295 4.646 4.350 0.002 0.000 0.279 27 T C 1.371 176.074 174.700 0.006 0.000 0.984 27 T CA -0.439 61.672 62.100 0.019 0.000 0.988 27 T CB 0.657 69.536 68.868 0.019 0.000 1.040 27 T HN 0.100 nan 8.240 nan 0.000 0.528 28 R N 0.622 121.133 120.500 0.019 0.000 2.096 28 R HA 0.100 4.441 4.340 0.002 0.000 0.235 28 R C 2.697 179.013 176.300 0.025 0.000 1.127 28 R CA 1.725 57.842 56.100 0.028 0.000 0.968 28 R CB -1.330 28.986 30.300 0.028 0.000 0.861 28 R HN 0.839 nan 8.270 nan 0.000 0.440 29 A N 0.484 123.311 122.820 0.012 0.000 1.930 29 A HA -0.140 4.181 4.320 0.002 0.000 0.217 29 A C 1.872 179.445 177.584 -0.019 0.000 1.175 29 A CA 1.372 53.413 52.037 0.006 0.000 0.627 29 A CB -0.293 18.710 19.000 0.004 0.000 0.815 29 A HN 0.348 nan 8.150 nan 0.000 0.443 30 E N -0.376 119.797 120.200 -0.045 0.000 2.107 30 E HA -0.094 4.257 4.350 0.002 0.000 0.191 30 E C 1.805 178.321 176.600 -0.140 0.000 0.982 30 E CA 0.969 57.304 56.400 -0.108 0.000 0.809 30 E CB -0.217 29.385 29.700 -0.164 0.000 0.756 30 E HN 0.703 nan 8.360 nan 0.000 0.459 31 I N 1.099 121.613 120.570 -0.093 0.000 2.202 31 I HA -0.259 3.912 4.170 0.002 0.000 0.242 31 I C 2.558 178.636 176.117 -0.066 0.000 1.091 31 I CA 0.988 62.249 61.300 -0.064 0.000 1.368 31 I CB -0.303 37.715 38.000 0.029 0.000 1.058 31 I HN 0.071 nan 8.210 nan 0.000 0.410 32 A N 0.142 122.982 122.820 0.034 0.000 1.908 32 A HA -0.306 4.015 4.320 0.002 0.000 0.218 32 A C 2.245 179.764 177.584 -0.108 0.000 1.181 32 A CA 2.149 54.237 52.037 0.085 0.000 0.627 32 A CB -0.662 18.434 19.000 0.160 0.000 0.818 32 A HN 0.438 nan 8.150 nan 0.000 0.445 33 Q N -0.548 119.199 119.800 -0.089 0.000 2.079 33 Q HA -0.152 4.189 4.340 0.002 0.000 0.200 33 Q C 2.185 178.096 176.000 -0.150 0.000 0.974 33 Q CA 2.067 57.811 55.803 -0.099 0.000 0.840 33 Q CB -0.227 28.470 28.738 -0.068 0.000 0.898 33 Q HN 0.494 nan 8.270 nan 0.000 0.430 34 R N -0.491 119.905 120.500 -0.174 0.000 2.090 34 R HA 0.087 4.428 4.340 0.002 0.000 0.228 34 R C 1.769 177.927 176.300 -0.237 0.000 1.110 34 R CA 1.243 57.239 56.100 -0.174 0.000 0.973 34 R CB -0.315 29.889 30.300 -0.160 0.000 0.869 34 R HN 0.409 nan 8.270 nan 0.000 0.440 35 L N -1.517 119.467 121.223 -0.397 0.000 2.446 35 L HA 0.263 4.604 4.340 0.002 0.000 0.219 35 L C 1.091 177.557 176.870 -0.673 0.000 1.116 35 L CA 0.655 55.139 54.840 -0.594 0.000 0.844 35 L CB 0.197 41.703 42.059 -0.923 0.000 0.970 35 L HN 0.573 nan 8.230 nan 0.000 0.457 36 G N -0.562 107.918 108.800 -0.535 0.000 2.184 36 G HA2 -0.241 3.720 3.960 0.002 0.000 0.206 36 G HA3 -0.241 3.720 3.960 0.002 0.000 0.206 36 G C 0.210 175.019 174.900 -0.152 0.000 0.995 36 G CA -0.635 44.294 45.100 -0.285 0.000 0.651 36 G HN 0.177 nan 8.290 nan 0.000 0.511 37 F N 0.692 120.614 119.950 -0.047 0.000 2.529 37 F HA 0.424 4.952 4.527 0.001 0.000 0.365 37 F C 1.887 177.662 175.800 -0.042 0.000 1.102 37 F CA -0.513 57.455 58.000 -0.054 0.000 1.271 37 F CB 0.598 39.547 39.000 -0.084 0.000 1.120 37 F HN -0.107 nan 8.300 nan 0.000 0.579 38 R N 0.446 121.042 120.500 0.160 0.000 2.276 38 R HA 0.042 4.383 4.340 0.002 0.000 0.196 38 R C 0.181 176.517 176.300 0.060 0.000 0.961 38 R CA 0.215 56.361 56.100 0.076 0.000 1.024 38 R CB 0.326 30.656 30.300 0.049 0.000 0.940 38 R HN 0.462 nan 8.270 nan 0.000 0.480 39 S N 0.125 115.867 115.700 0.070 0.000 2.561 39 S HA 0.328 4.799 4.470 0.002 0.000 0.303 39 S C -2.218 172.402 174.600 0.034 0.000 1.110 39 S CA -1.948 56.268 58.200 0.027 0.000 1.034 39 S CB 1.588 64.781 63.200 -0.012 0.000 1.010 39 S HN -0.176 nan 8.310 nan 0.000 0.482 40 P HA 0.003 nan 4.420 nan 0.000 0.226 40 P C 1.079 178.379 177.300 -0.000 0.000 1.153 40 P CA 0.578 63.696 63.100 0.030 0.000 0.777 40 P CB 0.088 31.801 31.700 0.022 0.000 0.794 41 N N 0.291 118.976 118.700 -0.024 0.000 2.244 41 N HA -0.123 4.618 4.740 0.002 0.000 0.183 41 N C 1.587 177.041 175.510 -0.095 0.000 1.016 41 N CA 1.269 54.294 53.050 -0.041 0.000 0.866 41 N CB -0.711 37.755 38.487 -0.036 0.000 0.980 41 N HN -0.047 nan 8.380 nan 0.000 0.430 42 A N 0.220 122.930 122.820 -0.183 0.000 1.902 42 A HA 0.029 4.350 4.320 0.002 0.000 0.217 42 A C 2.318 179.624 177.584 -0.463 0.000 1.181 42 A CA 1.859 53.639 52.037 -0.429 0.000 0.623 42 A CB -1.119 17.432 19.000 -0.748 0.000 0.818 42 A HN 0.410 nan 8.150 nan 0.000 0.443 43 A N -0.337 122.366 122.820 -0.196 0.000 1.929 43 A HA -0.058 4.263 4.320 0.002 0.000 0.216 43 A C 1.942 179.548 177.584 0.036 0.000 1.176 43 A CA 1.968 53.998 52.037 -0.011 0.000 0.628 43 A CB -0.418 18.648 19.000 0.111 0.000 0.816 43 A HN 0.580 nan 8.150 nan 0.000 0.444 44 E N 0.640 120.847 120.200 0.011 0.000 2.017 44 E HA -0.213 4.137 4.350 0.002 0.000 0.193 44 E C 1.776 178.406 176.600 0.051 0.000 0.997 44 E CA 2.030 58.448 56.400 0.031 0.000 0.804 44 E CB -0.391 29.317 29.700 0.013 0.000 0.757 44 E HN 0.670 nan 8.360 nan 0.000 0.448 45 E N -1.380 118.845 120.200 0.042 0.000 2.268 45 E HA -0.167 4.184 4.350 0.002 0.000 0.195 45 E C 1.884 178.568 176.600 0.140 0.000 0.995 45 E CA 0.850 57.291 56.400 0.068 0.000 0.836 45 E CB -0.099 29.629 29.700 0.046 0.000 0.763 45 E HN 0.391 nan 8.360 nan 0.000 0.491 46 H N 0.119 119.173 119.070 -0.026 0.000 2.363 46 H HA -0.012 4.545 4.556 0.002 0.000 0.301 46 H C 1.934 177.283 175.328 0.035 0.000 1.074 46 H CA 0.959 57.008 56.048 0.003 0.000 1.354 46 H CB -0.051 29.721 29.762 0.016 0.000 1.397 46 H HN 0.091 nan 8.280 nan 0.000 0.516 47 L N 0.100 121.420 121.223 0.162 0.000 2.056 47 L HA -0.161 4.180 4.340 0.002 0.000 0.207 47 L C 2.283 179.197 176.870 0.074 0.000 1.078 47 L CA 1.249 56.156 54.840 0.111 0.000 0.749 47 L CB -0.286 41.829 42.059 0.093 0.000 0.901 47 L HN 0.198 nan 8.230 nan 0.000 0.433 48 K N 0.100 120.536 120.400 0.059 0.000 2.103 48 K HA -0.161 4.160 4.320 0.002 0.000 0.207 48 K C 2.191 178.804 176.600 0.022 0.000 1.048 48 K CA 1.394 57.703 56.287 0.037 0.000 0.930 48 K CB -0.214 32.304 32.500 0.029 0.000 0.716 48 K HN 0.300 nan 8.250 nan 0.000 0.444 49 A N 1.128 123.955 122.820 0.013 0.000 1.929 49 A HA -0.075 4.246 4.320 0.002 0.000 0.216 49 A C 2.057 179.632 177.584 -0.014 0.000 1.176 49 A CA 1.011 53.036 52.037 -0.019 0.000 0.628 49 A CB -0.428 18.530 19.000 -0.069 0.000 0.816 49 A HN 0.141 nan 8.150 nan 0.000 0.444 50 L N -0.803 120.428 121.223 0.013 0.000 2.141 50 L HA -0.131 4.210 4.340 0.002 0.000 0.209 50 L C 2.985 179.879 176.870 0.039 0.000 1.094 50 L CA 0.901 55.762 54.840 0.036 0.000 0.763 50 L CB -0.411 41.711 42.059 0.106 0.000 0.908 50 L HN 0.415 nan 8.230 nan 0.000 0.437 51 A N -0.006 122.838 122.820 0.040 0.000 1.929 51 A HA -0.145 4.176 4.320 0.002 0.000 0.216 51 A C 2.409 180.003 177.584 0.017 0.000 1.176 51 A CA 1.113 53.171 52.037 0.035 0.000 0.628 51 A CB -0.346 18.675 19.000 0.035 0.000 0.816 51 A HN 0.285 nan 8.150 nan 0.000 0.444 52 R N -0.218 120.286 120.500 0.007 0.000 2.092 52 R HA -0.040 4.301 4.340 0.002 0.000 0.231 52 R C 1.644 177.938 176.300 -0.010 0.000 1.119 52 R CA 1.417 57.516 56.100 -0.003 0.000 0.970 52 R CB -0.194 30.101 30.300 -0.007 0.000 0.864 52 R HN 0.438 nan 8.270 nan 0.000 0.440 53 K N -0.466 119.923 120.400 -0.017 0.000 2.459 53 K HA 0.053 4.374 4.320 0.002 0.000 0.193 53 K C 0.710 177.292 176.600 -0.029 0.000 1.030 53 K CA 0.566 56.834 56.287 -0.031 0.000 1.026 53 K CB 0.550 33.021 32.500 -0.049 0.000 0.809 53 K HN 0.358 nan 8.250 nan 0.000 0.504 54 G N 1.526 110.320 108.800 -0.010 0.000 2.198 54 G HA2 -0.247 3.714 3.960 0.002 0.000 0.257 54 G HA3 -0.247 3.714 3.960 0.002 0.000 0.257 54 G C 0.664 175.566 174.900 0.003 0.000 1.042 54 G CA 0.420 45.520 45.100 0.000 0.000 0.791 54 G HN 0.241 nan 8.290 nan 0.000 0.502 55 V N -2.191 117.727 119.914 0.007 0.000 3.125 55 V HA 0.618 4.739 4.120 0.002 0.000 0.249 55 V C 1.342 177.552 176.094 0.193 0.000 1.113 55 V CA 1.319 63.635 62.300 0.027 0.000 1.106 55 V CB -0.366 31.353 31.823 -0.174 0.000 0.768 55 V HN 1.134 nan 8.190 nan 0.000 0.468 56 I N -1.986 118.679 120.570 0.159 0.000 3.108 56 I HA 0.776 4.947 4.170 0.002 0.000 0.312 56 I C -0.716 175.453 176.117 0.088 0.000 1.095 56 I CA -0.907 60.486 61.300 0.154 0.000 1.000 56 I CB 2.318 40.419 38.000 0.168 0.000 1.229 56 I HN 0.056 nan 8.210 nan 0.000 0.454 57 E N 2.566 122.809 120.200 0.071 0.000 2.256 57 E HA 0.544 4.895 4.350 0.002 0.000 0.268 57 E C -1.684 174.942 176.600 0.044 0.000 0.877 57 E CA -0.782 55.647 56.400 0.049 0.000 0.757 57 E CB 2.244 31.968 29.700 0.040 0.000 1.183 57 E HN 0.648 nan 8.360 nan 0.000 0.418 58 I N 4.358 124.951 120.570 0.038 0.000 2.312 58 I HA 0.192 4.363 4.170 0.002 0.000 0.290 58 I C -0.307 175.826 176.117 0.026 0.000 1.008 58 I CA -0.894 60.426 61.300 0.034 0.000 1.226 58 I CB 1.515 39.535 38.000 0.035 0.000 1.371 58 I HN 0.274 nan 8.210 nan 0.000 0.468 59 V N 5.509 125.437 119.914 0.024 0.000 2.415 59 V HA 0.035 4.156 4.120 0.002 0.000 0.267 59 V C 0.803 176.908 176.094 0.018 0.000 1.042 59 V CA -0.096 62.216 62.300 0.020 0.000 1.000 59 V CB 0.904 32.737 31.823 0.018 0.000 1.015 59 V HN 0.801 nan 8.190 nan 0.000 0.478 60 S N 4.462 120.171 115.700 0.016 0.000 2.516 60 S HA 0.440 4.911 4.470 0.002 0.000 0.282 60 S C 1.397 176.005 174.600 0.013 0.000 1.286 60 S CA 0.717 58.926 58.200 0.015 0.000 1.066 60 S CB 0.171 63.379 63.200 0.013 0.000 0.884 60 S HN 1.575 nan 8.310 nan 0.000 0.491 61 G N 3.617 112.425 108.800 0.013 0.000 2.417 61 G HA2 -0.229 3.732 3.960 0.002 0.000 0.233 61 G HA3 -0.229 3.732 3.960 0.002 0.000 0.233 61 G C 0.365 175.273 174.900 0.013 0.000 1.103 61 G CA 0.088 45.195 45.100 0.012 0.000 0.647 61 G HN 1.548 nan 8.290 nan 0.000 0.512 62 A N 1.036 123.864 122.820 0.014 0.000 2.450 62 A HA 0.618 4.939 4.320 0.002 0.000 0.255 62 A C 1.018 178.612 177.584 0.017 0.000 1.096 62 A CA 1.139 53.184 52.037 0.014 0.000 0.778 62 A CB 0.168 19.176 19.000 0.014 0.000 1.031 62 A HN 2.063 nan 8.150 nan 0.000 0.494 63 S N 2.857 118.567 115.700 0.016 0.000 2.549 63 S HA 0.354 4.825 4.470 0.002 0.000 0.283 63 S C 0.593 175.207 174.600 0.023 0.000 1.320 63 S CA -0.127 58.085 58.200 0.019 0.000 1.058 63 S CB 0.197 63.407 63.200 0.018 0.000 0.882 63 S HN 0.823 nan 8.310 nan 0.000 0.498 64 R N 0.716 121.233 120.500 0.029 0.000 3.758 64 R HA -0.137 4.204 4.340 0.002 0.000 0.299 64 R C 0.712 177.030 176.300 0.030 0.000 1.182 64 R CA 0.677 56.798 56.100 0.036 0.000 0.809 64 R CB -2.372 27.953 30.300 0.041 0.000 1.249 64 R HN 0.948 nan 8.270 nan 0.000 0.497 65 G N 0.970 109.786 108.800 0.027 0.000 3.197 65 G HA2 0.344 4.305 3.960 0.002 0.000 0.257 65 G HA3 0.344 4.305 3.960 0.002 0.000 0.257 65 G C 0.149 175.066 174.900 0.029 0.000 0.835 65 G CA -0.275 44.840 45.100 0.025 0.000 2.001 65 G HN 0.244 nan 8.290 nan 0.000 0.625 66 I N 0.345 120.933 120.570 0.030 0.000 2.355 66 I HA 0.370 4.540 4.170 0.002 0.000 0.288 66 I C 0.242 176.374 176.117 0.024 0.000 0.999 66 I CA -0.723 60.596 61.300 0.032 0.000 1.163 66 I CB 1.845 39.866 38.000 0.035 0.000 1.316 66 I HN 0.069 nan 8.210 nan 0.000 0.454 67 R N 6.931 127.450 120.500 0.031 0.000 2.310 67 R HA 0.575 4.916 4.340 0.002 0.000 0.324 67 R C -1.102 175.225 176.300 0.045 0.000 0.955 67 R CA -0.680 55.438 56.100 0.029 0.000 0.830 67 R CB 1.057 31.374 30.300 0.029 0.000 1.154 67 R HN 0.604 nan 8.270 nan 0.000 0.458 68 L N 5.772 127.014 121.223 0.032 0.000 2.380 68 L HA 0.294 4.635 4.340 0.002 0.000 0.273 68 L C 0.007 176.937 176.870 0.099 0.000 1.138 68 L CA -0.135 54.746 54.840 0.068 0.000 0.832 68 L CB 0.594 42.645 42.059 -0.014 0.000 1.124 68 L HN 0.477 nan 8.230 nan 0.000 0.454 76 L N 2.938 124.148 121.223 -0.021 0.000 2.367 76 L HA 0.364 4.705 4.340 0.002 0.000 0.275 76 L C -1.939 174.837 176.870 -0.156 0.000 1.129 76 L CA -1.388 53.427 54.840 -0.041 0.000 0.839 76 L CB 1.183 43.265 42.059 0.038 0.000 1.133 76 L HN 0.264 nan 8.230 nan 0.000 0.453 77 P HA 0.173 nan 4.420 nan 0.000 0.288 77 P C -0.934 176.407 177.300 0.069 0.000 1.267 77 P CA -0.665 62.309 63.100 -0.210 0.000 0.815 77 P CB 1.731 33.358 31.700 -0.121 0.000 0.989 78 L N 5.198 126.511 121.223 0.150 0.000 2.259 78 L HA 0.118 4.459 4.340 0.002 0.000 0.288 78 L C 1.099 178.033 176.870 0.106 0.000 1.051 78 L CA -0.102 54.838 54.840 0.167 0.000 0.824 78 L CB 0.352 42.575 42.059 0.273 0.000 1.206 78 L HN 0.218 nan 8.230 nan 0.000 0.429 79 V N 2.761 122.704 119.914 0.048 0.000 2.407 79 V HA 0.523 4.644 4.120 0.002 0.000 0.245 79 V C 1.031 177.116 176.094 -0.015 0.000 1.041 79 V CA 1.277 63.561 62.300 -0.026 0.000 1.040 79 V CB -1.190 30.530 31.823 -0.171 0.000 0.671 79 V HN 0.848 nan 8.190 nan 0.000 0.455 80 G N -0.366 108.434 108.800 -0.000 0.000 2.725 80 G HA2 0.453 4.413 3.960 0.002 0.000 0.098 80 G HA3 0.453 4.413 3.960 0.002 0.000 0.098 80 G C -1.080 173.824 174.900 0.007 0.000 1.188 80 G CA -0.772 44.328 45.100 -0.000 0.000 1.237 80 G HN 0.264 nan 8.290 nan 0.000 0.596 81 R N -0.957 119.539 120.500 -0.007 0.000 2.744 81 R HA 0.678 5.019 4.340 0.002 0.000 0.279 81 R C -1.651 174.639 176.300 -0.018 0.000 0.977 81 R CA -0.663 55.432 56.100 -0.009 0.000 0.906 81 R CB 2.774 33.069 30.300 -0.009 0.000 1.197 81 R HN 0.440 nan 8.270 nan 0.000 0.463 82 V N 1.662 121.563 119.914 -0.022 0.000 2.495 82 V HA 0.639 4.760 4.120 0.002 0.000 0.298 82 V C -0.589 175.478 176.094 -0.044 0.000 1.031 82 V CA -0.517 61.764 62.300 -0.031 0.000 0.871 82 V CB 1.644 33.451 31.823 -0.026 0.000 0.988 82 V HN 0.926 nan 8.190 nan 0.000 0.432 83 A N 5.406 128.197 122.820 -0.048 0.000 2.409 83 A HA 0.740 5.061 4.320 0.002 0.000 0.267 83 A C 0.507 178.042 177.584 -0.082 0.000 1.127 83 A CA 0.267 52.271 52.037 -0.054 0.000 0.795 83 A CB 0.774 19.750 19.000 -0.041 0.000 1.061 83 A HN 1.861 nan 8.150 nan 0.000 0.502 84 A N 2.348 125.100 122.820 -0.112 0.000 3.201 84 A HA 0.588 4.909 4.320 0.002 0.000 0.312 84 A C 1.098 178.497 177.584 -0.308 0.000 1.011 84 A CA 0.540 52.461 52.037 -0.194 0.000 0.987 84 A CB -0.744 18.140 19.000 -0.194 0.000 1.060 84 A HN 2.525 nan 8.150 nan 0.000 0.505 85 G N -0.385 108.300 108.800 -0.193 0.000 2.561 85 G HA2 -0.170 3.791 3.960 0.002 0.000 0.203 85 G HA3 -0.170 3.791 3.960 0.002 0.000 0.203 85 G C 0.240 175.199 174.900 0.098 0.000 1.101 85 G CA 0.103 45.160 45.100 -0.072 0.000 0.711 85 G HN 0.551 nan 8.290 nan 0.000 0.511 95 E N 3.953 124.188 120.200 0.058 0.000 3.151 95 E HA 0.457 4.808 4.350 0.002 0.000 0.246 95 E C 0.416 177.057 176.600 0.069 0.000 1.150 95 E CA 0.260 56.693 56.400 0.055 0.000 1.806 95 E CB 1.411 31.146 29.700 0.059 0.000 2.295 95 E HN 0.940 nan 8.360 nan 0.000 1.000 96 G N -0.326 108.545 108.800 0.119 0.000 2.692 96 G HA2 0.503 4.464 3.960 0.002 0.000 0.291 96 G HA3 0.503 4.464 3.960 0.002 0.000 0.291 96 G C -2.017 172.997 174.900 0.190 0.000 1.423 96 G CA -0.614 44.540 45.100 0.090 0.000 0.843 96 G HN 0.092 nan 8.290 nan 0.000 0.486 97 H N -0.796 118.185 119.070 -0.148 0.000 2.495 97 H HA 0.658 5.215 4.556 0.001 0.000 0.348 97 H C -1.337 173.828 175.328 -0.272 0.000 1.113 97 H CA -0.370 55.626 56.048 -0.087 0.000 1.195 97 H CB 1.552 31.286 29.762 -0.047 0.000 1.521 97 H HN 0.431 nan 8.280 nan 0.000 0.509 98 Y N 0.803 121.122 120.300 0.032 0.000 2.391 98 Y HA 0.187 4.738 4.550 0.002 0.000 0.341 98 Y C 0.170 176.088 175.900 0.030 0.000 0.965 98 Y CA -0.748 57.376 58.100 0.041 0.000 1.067 98 Y CB 1.906 40.385 38.460 0.031 0.000 1.199 98 Y HN 0.527 nan 8.280 nan 0.000 0.450 99 Q N 3.434 123.346 119.800 0.186 0.000 2.844 99 Q HA 0.413 4.754 4.340 0.002 0.000 0.235 99 Q C -1.452 174.624 176.000 0.127 0.000 1.336 99 Q CA -0.216 55.664 55.803 0.128 0.000 1.026 99 Q CB -0.004 28.791 28.738 0.094 0.000 1.513 99 Q HN 0.515 nan 8.270 nan 0.000 0.577 100 V N 1.474 121.467 119.914 0.132 0.000 2.715 100 V HA 0.195 4.316 4.120 0.002 0.000 0.310 100 V C 0.058 176.219 176.094 0.111 0.000 1.054 100 V CA -1.085 61.289 62.300 0.124 0.000 0.928 100 V CB 1.851 33.768 31.823 0.157 0.000 1.007 100 V HN 0.493 nan 8.190 nan 0.000 0.437 101 D N 4.495 124.943 120.400 0.080 0.000 2.401 101 D HA 0.136 4.777 4.640 0.002 0.000 0.254 101 D C -1.663 174.707 176.300 0.117 0.000 1.192 101 D CA -1.244 52.790 54.000 0.057 0.000 0.885 101 D CB 2.078 42.873 40.800 -0.008 0.000 1.147 101 D HN 0.249 nan 8.370 nan 0.000 0.478 102 P HA -0.067 nan 4.420 nan 0.000 0.220 102 P C 0.846 178.247 177.300 0.168 0.000 1.152 102 P CA 0.686 63.887 63.100 0.170 0.000 0.812 102 P CB 0.148 31.914 31.700 0.109 0.000 0.792 103 S N -1.484 114.261 115.700 0.076 0.000 2.743 103 S HA 0.128 4.599 4.470 0.002 0.000 0.230 103 S C 1.336 175.910 174.600 -0.044 0.000 0.950 103 S CA -0.206 58.013 58.200 0.031 0.000 0.976 103 S CB -1.284 61.924 63.200 0.013 0.000 0.779 103 S HN 0.038 nan 8.310 nan 0.000 0.487 104 L N -0.142 121.005 121.223 -0.127 0.000 2.529 104 L HA 0.478 4.819 4.340 0.002 0.000 0.223 104 L C -0.572 175.952 176.870 -0.576 0.000 1.113 104 L CA 0.291 54.888 54.840 -0.404 0.000 0.861 104 L CB 0.175 41.867 42.059 -0.612 0.000 1.012 104 L HN 0.291 nan 8.230 nan 0.000 0.461 105 F N -0.616 119.311 119.950 -0.038 0.000 2.556 105 F HA 0.445 4.973 4.527 0.001 0.000 0.327 105 F C -0.038 175.720 175.800 -0.069 0.000 1.059 105 F CA -0.905 57.065 58.000 -0.051 0.000 0.953 105 F CB 1.190 40.157 39.000 -0.055 0.000 1.227 105 F HN -0.396 nan 8.300 nan 0.000 0.478 106 K N 2.263 122.732 120.400 0.116 0.000 2.559 106 K HA 0.444 4.765 4.320 0.002 0.000 0.249 106 K C -2.613 173.963 176.600 -0.041 0.000 0.958 106 K CA -1.701 54.589 56.287 0.004 0.000 0.901 106 K CB 1.555 34.048 32.500 -0.011 0.000 1.124 106 K HN 0.267 nan 8.250 nan 0.000 0.437 107 P HA 0.091 nan 4.420 nan 0.000 0.275 107 P C -0.771 176.423 177.300 -0.177 0.000 1.266 107 P CA -0.648 62.291 63.100 -0.269 0.000 0.793 107 P CB 0.463 31.767 31.700 -0.661 0.000 1.074 108 N N -0.363 118.263 118.700 -0.123 0.000 2.412 108 N HA 0.230 4.971 4.740 0.002 0.000 0.258 108 N C -0.084 175.498 175.510 0.120 0.000 1.236 108 N CA -0.406 52.678 53.050 0.057 0.000 0.882 108 N CB 0.255 38.787 38.487 0.075 0.000 1.066 108 N HN 0.455 nan 8.380 nan 0.000 0.465 109 A N 1.989 124.872 122.820 0.105 0.000 2.440 109 A HA 0.060 4.381 4.320 0.002 0.000 0.251 109 A C 0.324 177.883 177.584 -0.042 0.000 1.089 109 A CA -0.224 51.771 52.037 -0.070 0.000 0.779 109 A CB 0.439 19.269 19.000 -0.283 0.000 1.022 109 A HN 0.702 nan 8.150 nan 0.000 0.492 110 D N 0.138 120.428 120.400 -0.183 0.000 2.394 110 D HA 0.235 4.876 4.640 0.002 0.000 0.226 110 D C -0.015 176.289 176.300 0.006 0.000 0.990 110 D CA 1.367 55.313 54.000 -0.089 0.000 0.902 110 D CB 0.204 40.947 40.800 -0.094 0.000 1.038 110 D HN 0.592 nan 8.370 nan 0.000 0.499 111 F N -1.055 118.862 119.950 -0.056 0.000 2.686 111 F HA 0.561 5.089 4.527 0.001 0.000 0.311 111 F C -1.337 174.410 175.800 -0.088 0.000 1.128 111 F CA -1.391 56.571 58.000 -0.064 0.000 0.946 111 F CB 1.021 39.991 39.000 -0.050 0.000 1.336 111 F HN -0.395 nan 8.300 nan 0.000 0.457 112 L N 1.910 123.244 121.223 0.185 0.000 2.334 112 L HA 0.748 5.089 4.340 0.002 0.000 0.270 112 L C -1.351 175.601 176.870 0.137 0.000 1.018 112 L CA -1.231 53.645 54.840 0.060 0.000 0.811 112 L CB 1.882 43.930 42.059 -0.017 0.000 1.271 112 L HN 0.633 nan 8.230 nan 0.000 0.443 113 L N 2.080 123.332 121.223 0.049 0.000 2.516 113 L HA 0.373 4.714 4.340 0.002 0.000 0.267 113 L C -0.443 176.423 176.870 -0.007 0.000 0.957 113 L CA -0.275 54.595 54.840 0.049 0.000 0.860 113 L CB 1.727 43.837 42.059 0.085 0.000 1.265 113 L HN 0.479 nan 8.230 nan 0.000 0.403 114 R N 3.831 124.328 120.500 -0.004 0.000 2.343 114 R HA 0.402 4.742 4.340 0.002 0.000 0.326 114 R C -0.972 175.311 176.300 -0.029 0.000 1.055 114 R CA -0.343 55.745 56.100 -0.020 0.000 0.961 114 R CB 0.415 30.715 30.300 0.000 0.000 0.978 114 R HN 0.514 nan 8.270 nan 0.000 0.443 115 V N 4.103 123.990 119.914 -0.046 0.000 2.521 115 V HA 0.003 4.124 4.120 0.002 0.000 0.286 115 V C 0.498 176.561 176.094 -0.052 0.000 1.034 115 V CA 0.365 62.632 62.300 -0.056 0.000 1.045 115 V CB 1.313 33.093 31.823 -0.072 0.000 0.974 115 V HN 0.745 nan 8.190 nan 0.000 0.480 116 S N 4.084 119.753 115.700 -0.052 0.000 2.516 116 S HA 0.751 5.222 4.470 0.002 0.000 0.268 116 S C -0.028 174.538 174.600 -0.057 0.000 1.251 116 S CA 0.365 58.539 58.200 -0.042 0.000 1.153 116 S CB -0.101 63.083 63.200 -0.027 0.000 1.009 116 S HN 1.561 nan 8.310 nan 0.000 0.479 117 G N 3.592 112.352 108.800 -0.066 0.000 2.351 117 G HA2 0.118 4.079 3.960 0.002 0.000 0.353 117 G HA3 0.118 4.079 3.960 0.002 0.000 0.353 117 G C -0.515 174.300 174.900 -0.140 0.000 1.358 117 G CA -0.688 44.358 45.100 -0.091 0.000 0.995 117 G HN 0.435 nan 8.290 nan 0.000 0.611 118 M N 1.687 121.174 119.600 -0.189 0.000 2.692 118 M HA 0.194 4.675 4.480 0.002 0.000 0.372 118 M C 1.962 178.038 176.300 -0.373 0.000 1.192 118 M CA 0.527 55.728 55.300 -0.164 0.000 0.928 118 M CB 0.163 32.774 32.600 0.018 0.000 1.366 118 M HN 0.869 nan 8.290 nan 0.000 0.517 119 S N -0.160 115.098 115.700 -0.737 0.000 2.461 119 S HA 0.042 4.513 4.470 0.002 0.000 0.228 119 S C 1.247 175.650 174.600 -0.328 0.000 1.005 119 S CA 0.576 58.243 58.200 -0.889 0.000 0.942 119 S CB 0.062 62.680 63.200 -0.971 0.000 0.776 119 S HN 0.408 nan 8.310 nan 0.000 0.514 120 M N 1.285 120.748 119.600 -0.229 0.000 2.866 120 M HA 0.393 4.874 4.480 0.002 0.000 0.319 120 M C 1.189 177.436 176.300 -0.087 0.000 1.244 120 M CA -0.094 55.131 55.300 -0.125 0.000 0.974 120 M CB -0.029 32.505 32.600 -0.111 0.000 1.291 120 M HN 0.386 nan 8.290 nan 0.000 0.513 121 K N 1.110 121.466 120.400 -0.075 0.000 2.025 121 K HA -0.157 4.164 4.320 0.002 0.000 0.207 121 K C 0.747 177.330 176.600 -0.028 0.000 1.049 121 K CA 1.553 57.814 56.287 -0.044 0.000 0.933 121 K CB 0.366 32.860 32.500 -0.011 0.000 0.714 121 K HN 0.194 nan 8.250 nan 0.000 0.438 122 D N 0.626 121.017 120.400 -0.014 0.000 2.310 122 D HA -0.117 4.524 4.640 0.002 0.000 0.212 122 D C 1.454 177.747 176.300 -0.012 0.000 0.965 122 D CA 0.992 54.988 54.000 -0.006 0.000 0.879 122 D CB 0.011 40.814 40.800 0.005 0.000 0.921 122 D HN 0.542 nan 8.370 nan 0.000 0.510 123 I N -4.770 115.788 120.570 -0.021 0.000 3.974 123 I HA 0.439 4.610 4.170 0.002 0.000 0.334 123 I C 1.001 177.102 176.117 -0.026 0.000 1.437 123 I CA -0.114 61.174 61.300 -0.020 0.000 1.113 123 I CB 0.367 38.356 38.000 -0.019 0.000 1.063 123 I HN -0.082 nan 8.210 nan 0.000 0.400 124 G N 2.327 111.107 108.800 -0.033 0.000 2.149 124 G HA2 -0.214 3.747 3.960 0.002 0.000 0.235 124 G HA3 -0.214 3.747 3.960 0.002 0.000 0.235 124 G C -0.131 174.738 174.900 -0.052 0.000 1.018 124 G CA 0.019 45.095 45.100 -0.040 0.000 0.728 124 G HN 0.478 nan 8.290 nan 0.000 0.508 125 I N 1.622 122.156 120.570 -0.060 0.000 2.328 125 I HA 0.459 4.630 4.170 0.002 0.000 0.287 125 I C 0.462 176.527 176.117 -0.086 0.000 1.012 125 I CA -0.671 60.586 61.300 -0.073 0.000 1.195 125 I CB 0.930 38.886 38.000 -0.074 0.000 1.350 125 I HN -0.019 nan 8.210 nan 0.000 0.464 126 M N 3.312 122.856 119.600 -0.092 0.000 2.762 126 M HA 0.332 4.813 4.480 0.002 0.000 0.306 126 M C -0.392 175.852 176.300 -0.094 0.000 1.223 126 M CA -0.906 54.334 55.300 -0.099 0.000 0.896 126 M CB 1.051 33.578 32.600 -0.122 0.000 1.684 126 M HN 0.341 nan 8.290 nan 0.000 0.491 127 D N 0.416 120.765 120.400 -0.086 0.000 2.434 127 D HA 0.385 5.025 4.640 0.002 0.000 0.252 127 D C 1.090 177.348 176.300 -0.069 0.000 1.185 127 D CA 1.983 55.942 54.000 -0.069 0.000 0.886 127 D CB 0.300 41.070 40.800 -0.050 0.000 1.148 127 D HN 0.811 nan 8.370 nan 0.000 0.483 128 G N 3.214 111.979 108.800 -0.058 0.000 2.179 128 G HA2 -0.225 3.736 3.960 0.002 0.000 0.220 128 G HA3 -0.225 3.736 3.960 0.002 0.000 0.220 128 G C -0.056 174.808 174.900 -0.060 0.000 0.990 128 G CA -0.083 44.987 45.100 -0.048 0.000 0.646 128 G HN 0.597 nan 8.290 nan 0.000 0.517 129 D N 0.578 120.933 120.400 -0.075 0.000 2.382 129 D HA 0.480 5.121 4.640 0.002 0.000 0.245 129 D C 0.947 177.196 176.300 -0.085 0.000 1.120 129 D CA 0.042 53.993 54.000 -0.082 0.000 0.890 129 D CB 0.885 41.634 40.800 -0.085 0.000 1.201 129 D HN 0.301 nan 8.370 nan 0.000 0.433 130 L N 2.298 123.458 121.223 -0.106 0.000 2.260 130 L HA 0.241 4.582 4.340 0.002 0.000 0.289 130 L C -0.104 176.692 176.870 -0.124 0.000 1.057 130 L CA -0.799 53.963 54.840 -0.129 0.000 0.811 130 L CB 0.525 42.454 42.059 -0.217 0.000 1.184 130 L HN 0.129 nan 8.230 nan 0.000 0.429 131 L N 4.232 125.388 121.223 -0.112 0.000 2.265 131 L HA 0.533 4.874 4.340 0.002 0.000 0.288 131 L C 0.401 177.151 176.870 -0.200 0.000 1.058 131 L CA 0.022 54.780 54.840 -0.136 0.000 0.809 131 L CB 1.153 43.152 42.059 -0.100 0.000 1.179 131 L HN 0.661 nan 8.230 nan 0.000 0.429 132 A N 5.533 128.157 122.820 -0.326 0.000 2.404 132 A HA 0.590 4.911 4.320 0.002 0.000 0.273 132 A C -0.669 176.641 177.584 -0.458 0.000 1.144 132 A CA -0.315 51.411 52.037 -0.518 0.000 0.806 132 A CB 0.077 18.422 19.000 -1.092 0.000 1.080 132 A HN 0.552 nan 8.150 nan 0.000 0.509 133 V N 3.561 123.178 119.914 -0.496 0.000 2.531 133 V HA 0.257 4.378 4.120 0.002 0.000 0.301 133 V C -0.425 175.285 176.094 -0.640 0.000 1.034 133 V CA -0.581 61.394 62.300 -0.542 0.000 0.865 133 V CB 1.534 32.992 31.823 -0.609 0.000 0.995 133 V HN 1.003 nan 8.190 nan 0.000 0.424 134 H N 3.886 122.691 119.070 -0.442 0.000 2.604 134 H HA 0.373 4.930 4.556 0.001 0.000 0.306 134 H C 0.120 175.298 175.328 -0.250 0.000 1.075 134 H CA -0.263 55.597 56.048 -0.314 0.000 1.357 134 H CB 0.910 30.573 29.762 -0.164 0.000 1.426 134 H HN 0.621 nan 8.280 nan 0.000 0.470 135 K N 4.862 124.872 120.400 -0.650 0.000 2.294 135 K HA 0.148 4.469 4.320 0.002 0.000 0.288 135 K C -0.831 175.540 176.600 -0.380 0.000 1.072 135 K CA 0.166 56.268 56.287 -0.309 0.000 0.960 135 K CB -0.086 32.426 32.500 0.022 0.000 1.043 135 K HN 0.718 nan 8.250 nan 0.000 0.455 136 T N 2.166 116.611 114.554 -0.183 0.000 2.889 136 T HA 0.163 4.514 4.350 0.002 0.000 0.315 136 T C -0.174 174.533 174.700 0.012 0.000 1.291 136 T CA -0.561 61.499 62.100 -0.067 0.000 1.028 136 T CB 1.683 70.566 68.868 0.025 0.000 1.235 136 T HN 0.640 nan 8.240 nan 0.000 0.491 137 Q N 0.805 120.623 119.800 0.030 0.000 2.247 137 Q HA 0.164 4.505 4.340 0.002 0.000 0.211 137 Q C -0.544 175.487 176.000 0.052 0.000 0.861 137 Q CA -0.075 55.757 55.803 0.049 0.000 0.949 137 Q CB 0.501 29.267 28.738 0.047 0.000 1.115 137 Q HN 0.549 nan 8.270 nan 0.000 0.507 138 D N 1.668 122.098 120.400 0.050 0.000 2.453 138 D HA 0.160 4.801 4.640 0.002 0.000 0.223 138 D C -0.819 175.510 176.300 0.049 0.000 1.183 138 D CA -0.235 53.793 54.000 0.047 0.000 0.933 138 D CB 0.451 41.279 40.800 0.048 0.000 1.038 138 D HN -0.067 nan 8.370 nan 0.000 0.513 139 V N 0.955 120.896 119.914 0.044 0.000 2.823 139 V HA 0.738 4.859 4.120 0.002 0.000 0.312 139 V C -0.082 176.028 176.094 0.027 0.000 1.072 139 V CA -1.124 61.201 62.300 0.041 0.000 0.937 139 V CB 1.962 33.816 31.823 0.053 0.000 1.013 139 V HN 0.240 nan 8.190 nan 0.000 0.430 140 R N 1.427 121.939 120.500 0.020 0.000 2.902 140 R HA 0.549 4.890 4.340 0.002 0.000 0.258 140 R C -0.686 175.620 176.300 0.009 0.000 1.071 140 R CA -0.953 55.153 56.100 0.011 0.000 1.024 140 R CB 0.894 31.199 30.300 0.008 0.000 1.184 140 R HN 0.803 nan 8.270 nan 0.000 0.492 141 N N 0.351 119.052 118.700 0.003 0.000 2.458 141 N HA 0.172 4.913 4.740 0.002 0.000 0.258 141 N C 0.903 176.416 175.510 0.005 0.000 1.219 141 N CA 1.480 54.532 53.050 0.002 0.000 0.902 141 N CB 0.960 39.445 38.487 -0.004 0.000 1.076 141 N HN 0.841 nan 8.380 nan 0.000 0.455 142 G N 0.873 109.677 108.800 0.007 0.000 2.234 142 G HA2 -0.257 3.704 3.960 0.002 0.000 0.235 142 G HA3 -0.257 3.704 3.960 0.002 0.000 0.235 142 G C -0.042 174.862 174.900 0.006 0.000 0.997 142 G CA -0.302 44.801 45.100 0.006 0.000 0.623 142 G HN 0.577 nan 8.290 nan 0.000 0.514 143 Q N 0.419 120.225 119.800 0.009 0.000 2.327 143 Q HA 0.513 4.854 4.340 0.002 0.000 0.254 143 Q C 0.268 176.273 176.000 0.009 0.000 0.952 143 Q CA -0.408 55.400 55.803 0.008 0.000 0.884 143 Q CB 2.144 30.889 28.738 0.012 0.000 1.224 143 Q HN 0.194 nan 8.270 nan 0.000 0.422 144 V N 3.174 123.088 119.914 0.000 0.000 2.470 144 V HA 0.160 4.281 4.120 0.002 0.000 0.276 144 V C -0.002 176.089 176.094 -0.004 0.000 1.040 144 V CA -0.096 62.200 62.300 -0.006 0.000 1.008 144 V CB 0.884 32.695 31.823 -0.020 0.000 0.990 144 V HN 0.477 nan 8.190 nan 0.000 0.477 145 V N 6.101 126.019 119.914 0.007 0.000 2.914 145 V HA 0.590 4.711 4.120 0.002 0.000 0.314 145 V C -0.522 175.576 176.094 0.007 0.000 1.084 145 V CA -0.478 61.833 62.300 0.019 0.000 0.963 145 V CB 2.751 34.608 31.823 0.056 0.000 1.025 145 V HN 0.573 nan 8.190 nan 0.000 0.432 146 V N 5.556 125.474 119.914 0.006 0.000 2.328 146 V HA 0.825 4.946 4.120 0.002 0.000 0.278 146 V C 0.372 176.456 176.094 -0.017 0.000 1.021 146 V CA 0.099 62.398 62.300 -0.003 0.000 0.838 146 V CB 0.738 32.575 31.823 0.023 0.000 0.999 146 V HN 1.073 nan 8.190 nan 0.000 0.447 147 A N 5.325 128.099 122.820 -0.077 0.000 2.386 147 A HA 0.918 5.239 4.320 0.002 0.000 0.308 147 A C -0.398 177.013 177.584 -0.288 0.000 1.128 147 A CA -0.958 50.950 52.037 -0.216 0.000 0.789 147 A CB 1.644 20.455 19.000 -0.316 0.000 1.325 147 A HN 0.711 nan 8.150 nan 0.000 0.437 148 R N 0.881 121.131 120.500 -0.417 0.000 2.409 148 R HA 0.599 4.940 4.340 0.002 0.000 0.313 148 R C -1.694 174.367 176.300 -0.398 0.000 0.953 148 R CA -0.355 55.559 56.100 -0.309 0.000 0.849 148 R CB 0.736 30.921 30.300 -0.190 0.000 1.171 148 R HN 0.658 nan 8.270 nan 0.000 0.458 149 I N 4.472 124.882 120.570 -0.268 0.000 2.388 149 I HA 0.182 4.353 4.170 0.002 0.000 0.281 149 I C -0.529 175.536 176.117 -0.087 0.000 1.046 149 I CA -0.574 60.618 61.300 -0.181 0.000 1.187 149 I CB 1.442 39.373 38.000 -0.115 0.000 1.351 149 I HN 0.622 nan 8.210 nan 0.000 0.472 150 D N 5.268 125.630 120.400 -0.063 0.000 2.927 150 D HA -0.196 4.445 4.640 0.002 0.000 0.236 150 D C -0.064 176.212 176.300 -0.041 0.000 1.163 150 D CA 0.846 54.825 54.000 -0.034 0.000 0.801 150 D CB -0.518 40.275 40.800 -0.013 0.000 0.975 150 D HN 0.769 nan 8.370 nan 0.000 0.413 151 D N -0.369 120.000 120.400 -0.052 0.000 2.983 151 D HA -0.237 4.404 4.640 0.002 0.000 0.225 151 D C 0.291 176.560 176.300 -0.053 0.000 1.174 151 D CA 1.560 55.530 54.000 -0.049 0.000 0.831 151 D CB -0.764 40.015 40.800 -0.035 0.000 1.104 151 D HN 0.747 nan 8.370 nan 0.000 0.421 152 E N 0.310 120.471 120.200 -0.066 0.000 2.182 152 E HA 0.384 4.735 4.350 0.002 0.000 0.258 152 E C -0.556 175.993 176.600 -0.086 0.000 0.879 152 E CA -0.666 55.696 56.400 -0.063 0.000 0.754 152 E CB 1.323 30.994 29.700 -0.047 0.000 1.162 152 E HN -0.123 nan 8.360 nan 0.000 0.419 153 V N 4.132 124.000 119.914 -0.075 0.000 2.508 153 V HA 0.256 4.377 4.120 0.002 0.000 0.281 153 V C 0.067 176.118 176.094 -0.072 0.000 1.041 153 V CA 0.083 62.336 62.300 -0.080 0.000 1.016 153 V CB 1.091 32.878 31.823 -0.059 0.000 0.984 153 V HN 0.705 nan 8.190 nan 0.000 0.478 154 T N 4.091 118.594 114.554 -0.085 0.000 2.886 154 T HA 0.463 4.814 4.350 0.002 0.000 0.292 154 T C -0.694 173.969 174.700 -0.062 0.000 1.012 154 T CA -0.447 61.609 62.100 -0.072 0.000 0.982 154 T CB 2.017 70.842 68.868 -0.072 0.000 1.018 154 T HN 0.501 nan 8.240 nan 0.000 0.451 155 V N 2.358 122.236 119.914 -0.059 0.000 2.398 155 V HA 0.914 5.035 4.120 0.002 0.000 0.286 155 V C -0.449 175.614 176.094 -0.052 0.000 1.026 155 V CA -0.091 62.178 62.300 -0.052 0.000 0.868 155 V CB 0.368 32.156 31.823 -0.059 0.000 0.982 155 V HN 1.258 nan 8.190 nan 0.000 0.443 156 A N 6.264 129.067 122.820 -0.028 0.000 2.564 156 A HA 0.717 5.038 4.320 0.002 0.000 0.291 156 A C -0.855 176.730 177.584 0.003 0.000 1.102 156 A CA -0.961 51.065 52.037 -0.017 0.000 0.660 156 A CB 1.233 20.233 19.000 -0.001 0.000 1.283 156 A HN 0.841 nan 8.150 nan 0.000 0.430 157 R N 0.415 120.919 120.500 0.006 0.000 2.234 157 R HA 0.497 4.838 4.340 0.002 0.000 0.324 157 R C -0.927 175.390 176.300 0.029 0.000 1.054 157 R CA -0.491 55.617 56.100 0.013 0.000 0.912 157 R CB 0.476 30.779 30.300 0.007 0.000 1.030 157 R HN 0.674 nan 8.270 nan 0.000 0.455 158 L N 3.872 125.116 121.223 0.036 0.000 2.397 158 L HA 0.222 4.563 4.340 0.002 0.000 0.271 158 L C -0.440 176.443 176.870 0.022 0.000 1.148 158 L CA 0.780 55.647 54.840 0.045 0.000 0.825 158 L CB 0.614 42.705 42.059 0.052 0.000 1.117 158 L HN 0.593 nan 8.230 nan 0.000 0.456 159 K N 5.049 125.456 120.400 0.012 0.000 2.803 159 K HA 0.210 4.530 4.320 0.002 0.000 0.229 159 K C -1.088 175.495 176.600 -0.028 0.000 1.084 159 K CA -0.523 55.761 56.287 -0.004 0.000 1.063 159 K CB 0.605 33.106 32.500 0.002 0.000 1.254 159 K HN 0.602 nan 8.250 nan 0.000 0.551 160 K N 2.587 122.960 120.400 -0.044 0.000 2.234 160 K HA 0.156 4.477 4.320 0.002 0.000 0.282 160 K C -0.560 176.005 176.600 -0.058 0.000 1.039 160 K CA -0.017 56.224 56.287 -0.078 0.000 0.928 160 K CB 0.879 33.323 32.500 -0.094 0.000 1.039 160 K HN 0.492 nan 8.250 nan 0.000 0.470 161 Q N 3.149 122.911 119.800 -0.064 0.000 2.928 161 Q HA 0.199 4.540 4.340 0.002 0.000 0.353 161 Q C 0.229 176.199 176.000 -0.051 0.000 0.870 161 Q CA -0.102 55.673 55.803 -0.046 0.000 0.963 161 Q CB 1.472 30.190 28.738 -0.033 0.000 1.419 161 Q HN 1.116 nan 8.270 nan 0.000 0.396 162 G N 1.654 110.420 108.800 -0.057 0.000 2.950 162 G HA2 -0.457 3.504 3.960 0.002 0.000 0.299 162 G HA3 -0.457 3.504 3.960 0.002 0.000 0.299 162 G C 0.636 175.493 174.900 -0.073 0.000 1.310 162 G CA 0.841 45.909 45.100 -0.055 0.000 0.994 162 G HN 0.538 nan 8.290 nan 0.000 0.575 163 N N 0.812 119.476 118.700 -0.060 0.000 2.402 163 N HA 0.138 4.879 4.740 0.002 0.000 0.174 163 N C 1.031 176.496 175.510 -0.075 0.000 1.027 163 N CA 0.834 53.845 53.050 -0.065 0.000 0.891 163 N CB 0.230 38.694 38.487 -0.039 0.000 1.016 163 N HN 0.434 nan 8.380 nan 0.000 0.439 164 K N 2.029 122.392 120.400 -0.061 0.000 2.219 164 K HA 0.201 4.522 4.320 0.002 0.000 0.280 164 K C -1.187 175.368 176.600 -0.075 0.000 1.104 164 K CA -0.131 56.124 56.287 -0.053 0.000 0.925 164 K CB 0.253 32.735 32.500 -0.030 0.000 1.261 164 K HN -0.162 nan 8.250 nan 0.000 0.445 165 V N 4.267 124.113 119.914 -0.112 0.000 2.406 165 V HA 0.159 4.280 4.120 0.002 0.000 0.272 165 V C -0.027 176.044 176.094 -0.039 0.000 1.043 165 V CA -0.502 61.710 62.300 -0.146 0.000 0.915 165 V CB 1.192 32.778 31.823 -0.396 0.000 0.988 165 V HN 0.717 nan 8.190 nan 0.000 0.466 166 E N 4.699 124.891 120.200 -0.013 0.000 2.133 166 E HA 0.492 4.843 4.350 0.002 0.000 0.274 166 E C -1.215 175.415 176.600 0.051 0.000 0.930 166 E CA -0.598 55.817 56.400 0.025 0.000 0.770 166 E CB 1.255 30.963 29.700 0.014 0.000 1.104 166 E HN 0.608 nan 8.360 nan 0.000 0.403 167 L N 6.044 127.314 121.223 0.079 0.000 2.264 167 L HA 0.324 4.665 4.340 0.002 0.000 0.287 167 L C -0.835 176.066 176.870 0.052 0.000 1.039 167 L CA -0.676 54.213 54.840 0.082 0.000 0.829 167 L CB 0.491 42.616 42.059 0.111 0.000 1.211 167 L HN 0.418 nan 8.230 nan 0.000 0.427 168 L N 6.661 127.907 121.223 0.038 0.000 2.312 168 L HA 0.521 4.862 4.340 0.002 0.000 0.281 168 L C -1.990 174.890 176.870 0.016 0.000 1.070 168 L CA -1.238 53.620 54.840 0.031 0.000 0.805 168 L CB 0.877 42.951 42.059 0.026 0.000 1.174 168 L HN 0.325 nan 8.230 nan 0.000 0.434 169 P HA 0.215 nan 4.420 nan 0.000 0.283 169 P C -0.951 176.350 177.300 0.001 0.000 1.271 169 P CA -0.581 62.512 63.100 -0.013 0.000 0.841 169 P CB 1.066 32.762 31.700 -0.007 0.000 1.122 170 E N 1.324 121.510 120.200 -0.023 0.000 2.674 170 E HA 0.265 4.616 4.350 0.002 0.000 0.240 170 E C -0.474 176.134 176.600 0.013 0.000 1.213 170 E CA -0.049 56.348 56.400 -0.005 0.000 1.357 170 E CB -0.369 29.320 29.700 -0.019 0.000 1.467 170 E HN 0.337 nan 8.360 nan 0.000 0.448 171 N N 0.067 118.805 118.700 0.063 0.000 2.452 171 N HA -0.016 4.725 4.740 0.002 0.000 0.277 171 N C 0.553 176.149 175.510 0.144 0.000 1.078 171 N CA -0.053 53.074 53.050 0.128 0.000 0.947 171 N CB 1.588 40.221 38.487 0.243 0.000 1.655 171 N HN -0.011 nan 8.380 nan 0.000 0.490 172 S N 1.823 117.582 115.700 0.099 0.000 2.481 172 S HA -0.012 4.459 4.470 0.002 0.000 0.231 172 S C 0.955 175.582 174.600 0.045 0.000 0.996 172 S CA 0.799 59.036 58.200 0.062 0.000 0.942 172 S CB -0.010 63.212 63.200 0.035 0.000 0.768 172 S HN 0.679 nan 8.310 nan 0.000 0.520 173 E N -0.152 120.080 120.200 0.054 0.000 2.318 173 E HA 0.194 4.545 4.350 0.002 0.000 0.193 173 E C -0.644 175.840 176.600 -0.192 0.000 0.998 173 E CA 0.187 56.535 56.400 -0.086 0.000 0.859 173 E CB 0.088 29.692 29.700 -0.159 0.000 0.812 173 E HN 0.529 nan 8.360 nan 0.000 0.492 174 F N 2.138 122.086 119.950 -0.003 0.000 2.408 174 F HA 0.189 4.717 4.527 0.002 0.000 0.344 174 F C 0.543 176.344 175.800 0.001 0.000 1.112 174 F CA -0.948 57.051 58.000 -0.002 0.000 1.096 174 F CB 0.945 39.943 39.000 -0.003 0.000 1.129 174 F HN -0.251 nan 8.300 nan 0.000 0.486 175 K N 3.142 123.633 120.400 0.152 0.000 2.144 175 K HA 0.594 4.915 4.320 0.002 0.000 0.270 175 K C -2.881 173.784 176.600 0.109 0.000 1.005 175 K CA -1.877 54.467 56.287 0.096 0.000 0.932 175 K CB 0.435 32.964 32.500 0.048 0.000 1.021 175 K HN 0.205 nan 8.250 nan 0.000 0.462 176 P HA 0.123 nan 4.420 nan 0.000 0.271 176 P C -0.730 176.608 177.300 0.064 0.000 1.218 176 P CA -0.179 62.960 63.100 0.065 0.000 0.780 176 P CB 0.419 32.148 31.700 0.048 0.000 0.901 177 I N 2.121 122.731 120.570 0.065 0.000 2.301 177 I HA 0.133 4.304 4.170 0.002 0.000 0.292 177 I C -0.175 175.985 176.117 0.071 0.000 1.046 177 I CA -0.649 60.692 61.300 0.068 0.000 1.282 177 I CB 0.817 38.858 38.000 0.069 0.000 1.409 177 I HN -0.021 nan 8.210 nan 0.000 0.484 178 V N 7.750 127.700 119.914 0.060 0.000 2.383 178 V HA 0.304 4.425 4.120 0.002 0.000 0.275 178 V C 0.133 176.266 176.094 0.065 0.000 1.036 178 V CA -0.563 61.768 62.300 0.052 0.000 0.889 178 V CB 1.416 33.259 31.823 0.033 0.000 0.985 178 V HN 0.390 nan 8.190 nan 0.000 0.459 179 V N 3.941 123.902 119.914 0.077 0.000 2.448 179 V HA 0.418 4.539 4.120 0.002 0.000 0.295 179 V C -0.315 175.803 176.094 0.041 0.000 1.025 179 V CA -0.602 61.761 62.300 0.105 0.000 0.859 179 V CB 1.948 33.926 31.823 0.258 0.000 0.988 179 V HN 0.846 nan 8.190 nan 0.000 0.431 180 D N 3.421 123.845 120.400 0.041 0.000 2.329 180 D HA 0.278 4.919 4.640 0.002 0.000 0.232 180 D C 0.551 176.862 176.300 0.019 0.000 1.088 180 D CA -0.428 53.579 54.000 0.012 0.000 0.835 180 D CB 2.079 42.887 40.800 0.013 0.000 1.078 180 D HN 0.293 nan 8.370 nan 0.000 0.495 181 L N 4.046 125.259 121.223 -0.016 0.000 2.275 181 L HA -0.013 4.328 4.340 0.002 0.000 0.215 181 L C 2.301 179.178 176.870 0.012 0.000 1.119 181 L CA 1.165 56.001 54.840 -0.006 0.000 0.790 181 L CB -0.274 41.749 42.059 -0.060 0.000 0.919 181 L HN 0.362 nan 8.230 nan 0.000 0.443 182 R N -0.702 119.801 120.500 0.005 0.000 2.276 182 R HA -0.056 4.285 4.340 0.002 0.000 0.203 182 R C 1.402 177.711 176.300 0.015 0.000 1.017 182 R CA 0.931 57.035 56.100 0.007 0.000 1.010 182 R CB 0.051 30.352 30.300 0.001 0.000 0.900 182 R HN 0.600 nan 8.270 nan 0.000 0.469 183 Q N -1.411 118.402 119.800 0.023 0.000 2.101 183 Q HA 0.165 4.505 4.340 0.002 0.000 0.236 183 Q C -0.130 175.891 176.000 0.036 0.000 0.772 183 Q CA -0.172 55.646 55.803 0.025 0.000 0.944 183 Q CB 0.790 29.540 28.738 0.020 0.000 1.171 183 Q HN 0.092 nan 8.270 nan 0.000 0.463 184 Q N 1.194 121.027 119.800 0.054 0.000 2.365 184 Q HA 0.518 4.859 4.340 0.002 0.000 0.269 184 Q C -1.090 174.970 176.000 0.101 0.000 1.061 184 Q CA -0.687 55.160 55.803 0.073 0.000 0.816 184 Q CB 2.480 31.274 28.738 0.094 0.000 1.325 184 Q HN 0.034 nan 8.270 nan 0.000 0.446 185 S N 1.789 117.538 115.700 0.081 0.000 2.505 185 S HA 0.363 4.834 4.470 0.002 0.000 0.276 185 S C -1.042 173.633 174.600 0.124 0.000 1.274 185 S CA -0.129 58.122 58.200 0.084 0.000 1.053 185 S CB 0.095 63.315 63.200 0.033 0.000 0.919 185 S HN 0.362 nan 8.310 nan 0.000 0.490 186 F N 2.224 122.175 119.950 0.001 0.000 2.539 186 F HA 0.455 4.982 4.527 0.002 0.000 0.318 186 F C -0.353 175.448 175.800 0.002 0.000 1.135 186 F CA -0.239 57.762 58.000 0.002 0.000 0.915 186 F CB 1.884 40.885 39.000 0.002 0.000 1.176 186 F HN 0.414 nan 8.300 nan 0.000 0.440 187 T N 6.835 121.329 114.554 -0.101 0.000 3.031 187 T HA 0.420 4.771 4.350 0.002 0.000 0.305 187 T C -0.601 174.069 174.700 -0.050 0.000 0.985 187 T CA -0.509 61.593 62.100 0.004 0.000 1.008 187 T CB 1.129 69.978 68.868 -0.032 0.000 1.005 187 T HN 0.251 nan 8.240 nan 0.000 0.444 188 I N 3.965 124.600 120.570 0.108 0.000 2.421 188 I HA 0.115 4.286 4.170 0.002 0.000 0.291 188 I C 1.407 177.553 176.117 0.048 0.000 1.089 188 I CA 0.094 61.451 61.300 0.095 0.000 1.354 188 I CB 0.709 38.802 38.000 0.155 0.000 1.413 188 I HN 0.718 nan 8.210 nan 0.000 0.513 189 E N 4.607 124.824 120.200 0.029 0.000 2.122 189 E HA 0.150 4.501 4.350 0.002 0.000 0.190 189 E C 1.030 177.704 176.600 0.124 0.000 0.977 189 E CA 0.387 56.829 56.400 0.070 0.000 0.820 189 E CB 0.524 30.264 29.700 0.067 0.000 0.770 189 E HN 0.849 nan 8.360 nan 0.000 0.462 190 G N 0.225 109.069 108.800 0.073 0.000 2.322 190 G HA2 0.327 4.288 3.960 0.002 0.000 0.295 190 G HA3 0.327 4.288 3.960 0.002 0.000 0.295 190 G C -2.062 172.835 174.900 -0.005 0.000 1.369 190 G CA -0.801 44.307 45.100 0.013 0.000 0.821 190 G HN 0.043 nan 8.290 nan 0.000 0.536 191 L N 1.020 122.232 121.223 -0.018 0.000 2.295 191 L HA 0.841 5.182 4.340 0.002 0.000 0.285 191 L C 0.748 177.582 176.870 -0.060 0.000 1.035 191 L CA -0.406 54.431 54.840 -0.005 0.000 0.806 191 L CB 1.264 43.351 42.059 0.046 0.000 1.214 191 L HN 1.237 nan 8.230 nan 0.000 0.426 192 A N 4.628 127.411 122.820 -0.062 0.000 2.396 192 A HA 0.452 4.773 4.320 0.002 0.000 0.279 192 A C 0.810 178.336 177.584 -0.097 0.000 1.165 192 A CA 0.168 52.145 52.037 -0.100 0.000 0.824 192 A CB 0.014 18.968 19.000 -0.077 0.000 1.100 192 A HN 1.166 nan 8.150 nan 0.000 0.516 193 V N 1.019 120.837 119.914 -0.160 0.000 3.523 193 V HA 0.622 4.743 4.120 0.002 0.000 0.255 193 V C 0.792 176.835 176.094 -0.084 0.000 1.226 193 V CA 0.737 62.967 62.300 -0.117 0.000 1.092 193 V CB -0.619 31.130 31.823 -0.123 0.000 0.817 193 V HN 1.325 nan 8.190 nan 0.000 0.458 194 G N -0.831 107.829 108.800 -0.234 0.000 2.495 194 G HA2 0.575 4.536 3.960 0.002 0.000 0.294 194 G HA3 0.575 4.536 3.960 0.002 0.000 0.294 194 G C -2.015 172.800 174.900 -0.141 0.000 1.397 194 G CA -0.111 44.931 45.100 -0.097 0.000 0.790 194 G HN 0.330 nan 8.290 nan 0.000 0.486 195 V N 0.268 120.182 119.914 -0.001 0.000 2.760 195 V HA 0.616 4.737 4.120 0.002 0.000 0.309 195 V C -0.677 175.431 176.094 0.024 0.000 1.077 195 V CA -0.534 61.748 62.300 -0.030 0.000 0.910 195 V CB 1.788 33.593 31.823 -0.030 0.000 1.008 195 V HN 0.659 nan 8.190 nan 0.000 0.424 196 I N 4.202 124.760 120.570 -0.021 0.000 2.447 196 I HA 0.575 4.746 4.170 0.002 0.000 0.287 196 I C -0.179 175.912 176.117 -0.044 0.000 1.023 196 I CA -0.479 60.816 61.300 -0.008 0.000 1.083 196 I CB 1.867 39.856 38.000 -0.019 0.000 1.245 196 I HN 0.493 nan 8.210 nan 0.000 0.434 197 R N 5.397 125.890 120.500 -0.012 0.000 2.445 197 R HA 0.419 4.760 4.340 0.002 0.000 0.308 197 R C -0.092 176.235 176.300 0.046 0.000 0.961 197 R CA -0.362 55.731 56.100 -0.012 0.000 0.862 197 R CB 0.876 31.157 30.300 -0.032 0.000 1.144 197 R HN 0.771 nan 8.270 nan 0.000 0.447 198 N N 2.322 121.054 118.700 0.053 0.000 2.307 198 N HA 0.056 4.796 4.740 0.002 0.000 0.248 198 N C -0.112 175.494 175.510 0.161 0.000 1.322 198 N CA -0.389 52.725 53.050 0.107 0.000 0.861 198 N CB 0.933 39.457 38.487 0.062 0.000 1.303 198 N HN 0.565 nan 8.380 nan 0.000 0.498 199 G N 0.759 109.680 108.800 0.203 0.000 2.544 199 G HA2 0.242 4.203 3.960 0.002 0.000 0.242 199 G HA3 0.242 4.203 3.960 0.002 0.000 0.242 199 G C -0.357 174.783 174.900 0.399 0.000 1.247 199 G CA -0.264 44.993 45.100 0.263 0.000 0.840 199 G HN 0.451 nan 8.290 nan 0.000 0.578 200 D N -0.789 119.780 120.400 0.282 0.000 3.133 200 D HA 0.249 4.890 4.640 0.002 0.000 0.288 200 D C -0.058 176.347 176.300 0.175 0.000 1.346 200 D CA -0.853 53.247 54.000 0.168 0.000 0.934 200 D CB -0.150 40.700 40.800 0.084 0.000 1.042 200 D HN 0.607 nan 8.370 nan 0.000 0.506 201 W N 1.028 122.335 121.300 0.013 0.000 2.261 201 W HA 0.539 5.200 4.660 0.001 0.000 0.323 201 W C -0.763 175.762 176.519 0.010 0.000 1.243 201 W CA -1.386 55.965 57.345 0.011 0.000 1.210 201 W CB 0.581 30.047 29.460 0.010 0.000 1.149 201 W HN 0.027 nan 8.180 nan 0.000 0.562 202 L N 0.000 121.247 121.223 0.041 0.000 2.949 202 L HA 0.000 4.341 4.340 0.002 0.000 0.249 202 L CA 0.000 54.805 54.840 -0.059 0.000 0.813 202 L CB 0.000 42.060 42.059 0.002 0.000 0.961 202 L HN 0.000 nan 8.230 nan 0.000 0.502