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 1n36_1_C DATA FIRST_RESID 2 DATA SEQUENCE GNKIHPIGFR LGITRDWESR WYAGKKQYRH LLLEDQRIRG LLEKELYSAG DATA SEQUENCE LARVDIERAA DNVAVTVHVA KPGVVIGRGG ERIRVLREEL AKLTGKNVAL DATA SEQUENCE NVQEVQNPNL SAPLVAQRVA EQIERRFAVR RAIKQAVQRV MESGAKGAKV DATA SEQUENCE IVSGRIGGAE QARTEWAAQG RVPLHTLRAN IDYGFALART TYGVLGVKAY DATA SEQUENCE IFLGEV 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 2 G C 0.000 174.888 174.900 -0.021 0.000 0.946 2 G CA 0.000 45.091 45.100 -0.015 0.000 0.502 3 N N -0.717 117.969 118.700 -0.023 0.000 2.184 3 N HA 0.201 4.941 4.740 0.000 0.000 0.234 3 N C 0.225 175.708 175.510 -0.045 0.000 1.282 3 N CA -0.641 52.392 53.050 -0.028 0.000 0.877 3 N CB 1.029 39.507 38.487 -0.016 0.000 1.184 3 N HN 0.412 nan 8.380 nan 0.000 0.510 4 K N 0.545 120.912 120.400 -0.055 0.000 2.354 4 K HA 0.545 4.865 4.320 0.000 0.000 0.238 4 K C 0.498 177.034 176.600 -0.108 0.000 1.068 4 K CA -0.910 55.325 56.287 -0.086 0.000 0.925 4 K CB 1.724 34.185 32.500 -0.065 0.000 1.286 4 K HN -0.056 nan 8.250 nan 0.000 0.500 5 I N -2.421 118.065 120.570 -0.140 0.000 5.420 5 I HA 0.334 4.504 4.170 0.000 0.000 0.236 5 I C 0.017 176.115 176.117 -0.032 0.000 0.905 5 I CA -0.235 60.998 61.300 -0.110 0.000 2.003 5 I CB 0.335 38.222 38.000 -0.187 0.000 1.473 5 I HN 0.722 nan 8.210 nan 0.000 0.475 6 H N 1.925 120.892 119.070 -0.173 0.000 5.715 6 H HA 0.076 4.632 4.556 0.000 0.000 0.835 6 H C -2.523 172.750 175.328 -0.092 0.000 1.989 6 H CA -0.790 55.144 56.048 -0.190 0.000 1.514 6 H CB 0.685 30.370 29.762 -0.129 0.000 4.190 6 H HN 0.125 nan 8.280 nan 0.000 0.607 7 P HA -0.225 nan 4.420 nan 0.000 0.218 7 P C 1.551 178.953 177.300 0.170 0.000 1.147 7 P CA 1.194 64.422 63.100 0.214 0.000 0.827 7 P CB 0.536 32.309 31.700 0.123 0.000 0.778 8 I N -0.024 120.692 120.570 0.243 0.000 2.127 8 I HA -0.193 3.977 4.170 0.000 0.000 0.241 8 I C 2.770 178.781 176.117 -0.177 0.000 1.075 8 I CA 2.015 63.325 61.300 0.017 0.000 1.334 8 I CB -1.384 36.623 38.000 0.011 0.000 1.040 8 I HN 0.044 nan 8.210 nan 0.000 0.405 9 G N 0.407 109.032 108.800 -0.292 0.000 2.418 9 G HA2 -0.304 3.656 3.960 0.000 0.000 0.217 9 G HA3 -0.304 3.656 3.960 0.000 0.000 0.217 9 G C 1.580 176.443 174.900 -0.061 0.000 1.158 9 G CA 0.345 45.309 45.100 -0.228 0.000 0.771 9 G HN 0.273 nan 8.290 nan 0.000 0.545 10 F N 1.442 121.307 119.950 -0.142 0.000 2.216 10 F HA 0.147 4.674 4.527 0.000 0.000 0.300 10 F C 1.273 177.003 175.800 -0.115 0.000 1.085 10 F CA 0.412 58.347 58.000 -0.108 0.000 1.326 10 F CB 0.094 39.044 39.000 -0.083 0.000 1.027 10 F HN -0.052 nan 8.300 nan 0.000 0.497 11 R N 0.494 120.921 120.500 -0.121 0.000 2.312 11 R HA 0.404 4.744 4.340 0.000 0.000 0.310 11 R C -0.284 175.866 176.300 -0.250 0.000 1.064 11 R CA -0.134 55.838 56.100 -0.214 0.000 0.983 11 R CB 0.999 31.232 30.300 -0.112 0.000 1.139 11 R HN 0.246 nan 8.270 nan 0.000 0.536 12 L N -0.357 120.662 121.223 -0.341 0.000 3.635 12 L HA 0.392 4.732 4.340 0.000 0.000 0.185 12 L C 2.024 178.669 176.870 -0.374 0.000 1.293 12 L CA -0.162 54.356 54.840 -0.537 0.000 1.200 12 L CB -0.566 40.968 42.059 -0.876 0.000 1.655 12 L HN 0.632 nan 8.230 nan 0.000 0.762 13 G N 1.311 109.926 108.800 -0.309 0.000 2.653 13 G HA2 -0.076 3.884 3.960 0.000 0.000 0.212 13 G HA3 -0.076 3.884 3.960 0.000 0.000 0.212 13 G C 1.181 176.041 174.900 -0.067 0.000 1.138 13 G CA 0.737 45.808 45.100 -0.048 0.000 0.782 13 G HN 0.381 nan 8.290 nan 0.000 0.535 14 I N -2.415 118.073 120.570 -0.136 0.000 3.790 14 I HA 0.220 4.390 4.170 0.000 0.000 0.305 14 I C 0.752 176.815 176.117 -0.090 0.000 1.253 14 I CA 1.210 62.436 61.300 -0.122 0.000 1.355 14 I CB -0.652 37.230 38.000 -0.196 0.000 1.137 14 I HN 0.081 nan 8.210 nan 0.000 0.435 15 T N -0.722 113.775 114.554 -0.096 0.000 5.267 15 T HA 0.253 4.603 4.350 0.000 0.000 0.329 15 T C 0.383 175.048 174.700 -0.058 0.000 0.890 15 T CA -0.418 61.648 62.100 -0.056 0.000 0.492 15 T CB -0.386 68.464 68.868 -0.030 0.000 0.603 15 T HN 0.194 nan 8.240 nan 0.000 0.299 16 R N 1.734 122.177 120.500 -0.095 0.000 2.517 16 R HA 0.245 4.585 4.340 0.000 0.000 0.434 16 R C -0.946 175.291 176.300 -0.104 0.000 0.884 16 R CA -0.456 55.589 56.100 -0.092 0.000 1.090 16 R CB -0.117 30.116 30.300 -0.111 0.000 1.601 16 R HN 0.303 nan 8.270 nan 0.000 0.579 17 D N 1.127 121.497 120.400 -0.049 0.000 5.010 17 D HA -0.267 4.373 4.640 0.000 0.000 0.147 17 D C 0.270 176.651 176.300 0.135 0.000 1.020 17 D CA 1.071 55.128 54.000 0.095 0.000 0.651 17 D CB 0.422 41.311 40.800 0.148 0.000 1.217 17 D HN 0.161 nan 8.370 nan 0.000 0.663 18 W N 1.307 122.580 121.300 -0.046 0.000 2.680 18 W HA -0.151 4.509 4.660 0.000 0.000 0.335 18 W C 1.739 178.222 176.519 -0.060 0.000 1.149 18 W CA -0.185 57.122 57.345 -0.063 0.000 1.399 18 W CB 0.089 29.488 29.460 -0.101 0.000 1.198 18 W HN 0.485 nan 8.180 nan 0.000 0.589 19 E N 0.836 121.139 120.200 0.172 0.000 2.112 19 E HA -0.063 4.287 4.350 0.000 0.000 0.190 19 E C 0.671 177.284 176.600 0.022 0.000 0.979 19 E CA 0.754 57.204 56.400 0.084 0.000 0.814 19 E CB 0.053 29.788 29.700 0.060 0.000 0.762 19 E HN 0.104 nan 8.360 nan 0.000 0.460 20 S N -0.278 115.393 115.700 -0.049 0.000 2.617 20 S HA 0.309 4.779 4.470 0.000 0.000 0.283 20 S C 0.631 174.980 174.600 -0.419 0.000 1.189 20 S CA -0.497 57.516 58.200 -0.312 0.000 1.036 20 S CB 1.422 64.265 63.200 -0.594 0.000 1.014 20 S HN 0.020 nan 8.310 nan 0.000 0.522 21 R N 0.426 120.612 120.500 -0.523 0.000 2.243 21 R HA 0.210 4.550 4.340 0.000 0.000 0.193 21 R C -0.020 176.093 176.300 -0.311 0.000 0.933 21 R CA -0.069 55.824 56.100 -0.345 0.000 1.105 21 R CB -0.331 29.902 30.300 -0.113 0.000 1.169 21 R HN 0.780 nan 8.270 nan 0.000 0.599 22 W N 1.586 122.863 121.300 -0.039 0.000 2.480 22 W HA -0.051 4.609 4.660 0.000 0.000 0.337 22 W C 0.192 176.725 176.519 0.023 0.000 1.201 22 W CA -0.790 56.543 57.345 -0.020 0.000 1.309 22 W CB -0.326 29.098 29.460 -0.061 0.000 1.168 22 W HN 0.002 nan 8.180 nan 0.000 0.566 23 Y N 3.193 123.630 120.300 0.227 0.000 2.956 23 Y HA 0.532 5.082 4.550 0.000 0.000 0.381 23 Y C 1.380 177.408 175.900 0.213 0.000 1.244 23 Y CA 0.134 58.329 58.100 0.158 0.000 1.291 23 Y CB 0.227 38.722 38.460 0.058 0.000 1.454 23 Y HN 0.766 nan 8.280 nan 0.000 0.797 24 A N 0.380 122.209 122.820 -1.653 0.000 4.856 24 A HA 0.020 4.340 4.320 0.000 0.000 0.322 24 A C 1.776 179.069 177.584 -0.485 0.000 1.914 24 A CA 2.982 54.387 52.037 -1.054 0.000 0.719 24 A CB -2.619 16.160 19.000 -0.368 0.000 1.353 24 A HN 2.688 nan 8.150 nan 0.000 0.388 25 G N -2.212 106.528 108.800 -0.101 0.000 2.484 25 G HA2 0.295 4.255 3.960 0.000 0.000 0.225 25 G HA3 0.295 4.255 3.960 0.000 0.000 0.225 25 G C 0.455 175.381 174.900 0.043 0.000 1.250 25 G CA 1.059 46.244 45.100 0.143 0.000 0.926 25 G HN 2.455 nan 8.290 nan 0.000 0.581 26 K N -1.404 119.023 120.400 0.045 0.000 2.679 26 K HA -0.241 4.079 4.320 0.000 0.000 0.152 26 K C 1.679 178.286 176.600 0.012 0.000 1.072 26 K CA 2.137 58.424 56.287 -0.000 0.000 0.373 26 K CB -1.768 30.719 32.500 -0.023 0.000 0.710 26 K HN 0.837 nan 8.250 nan 0.000 0.730 27 K N 2.435 122.841 120.400 0.009 0.000 2.442 27 K HA -0.157 4.163 4.320 0.000 0.000 0.199 27 K C 2.202 178.844 176.600 0.070 0.000 1.044 27 K CA 1.932 58.238 56.287 0.032 0.000 0.941 27 K CB -0.091 32.426 32.500 0.028 0.000 0.759 27 K HN 0.356 nan 8.250 nan 0.000 0.472 28 Q N -0.705 119.121 119.800 0.043 0.000 2.080 28 Q HA -0.036 4.304 4.340 0.000 0.000 0.195 28 Q C 1.500 177.504 176.000 0.008 0.000 0.989 28 Q CA 0.349 56.172 55.803 0.033 0.000 0.838 28 Q CB -0.568 28.152 28.738 -0.030 0.000 0.915 28 Q HN 0.133 nan 8.270 nan 0.000 0.482 29 Y N 2.591 122.847 120.300 -0.073 0.000 2.182 29 Y HA -0.425 4.125 4.550 0.000 0.000 0.253 29 Y C 2.396 178.260 175.900 -0.060 0.000 1.302 29 Y CA 2.807 60.912 58.100 0.007 0.000 1.057 29 Y CB -0.198 38.304 38.460 0.069 0.000 0.863 29 Y HN 0.182 nan 8.280 nan 0.000 0.517 30 R N -1.101 119.432 120.500 0.054 0.000 2.316 30 R HA -0.186 4.154 4.340 0.000 0.000 0.232 30 R C 1.135 177.246 176.300 -0.314 0.000 1.137 30 R CA 1.928 57.942 56.100 -0.145 0.000 1.012 30 R CB -0.631 29.483 30.300 -0.310 0.000 0.859 30 R HN 0.531 nan 8.270 nan 0.000 0.474 31 H N 0.080 119.117 119.070 -0.056 0.000 2.521 31 H HA 0.182 4.738 4.556 0.000 0.000 0.267 31 H C 2.149 177.338 175.328 -0.232 0.000 0.963 31 H CA 0.350 56.330 56.048 -0.113 0.000 1.175 31 H CB 0.036 29.725 29.762 -0.122 0.000 1.450 31 H HN 0.083 nan 8.280 nan 0.000 0.472 32 L N 0.663 121.685 121.223 -0.335 0.000 2.127 32 L HA -0.152 4.188 4.340 0.000 0.000 0.211 32 L C 1.717 178.222 176.870 -0.607 0.000 1.089 32 L CA 0.887 55.195 54.840 -0.887 0.000 0.757 32 L CB -0.152 40.822 42.059 -1.808 0.000 0.899 32 L HN 0.081 nan 8.230 nan 0.000 0.434 33 L N -0.943 120.187 121.223 -0.156 0.000 2.700 33 L HA 0.095 4.435 4.340 0.000 0.000 0.234 33 L C 1.197 178.135 176.870 0.113 0.000 1.156 33 L CA 0.672 55.648 54.840 0.227 0.000 0.946 33 L CB 0.174 42.402 42.059 0.282 0.000 1.216 33 L HN 0.085 nan 8.230 nan 0.000 0.493 34 L N -0.676 120.572 121.223 0.040 0.000 2.356 34 L HA 0.069 4.409 4.340 0.000 0.000 0.193 34 L C 2.175 179.071 176.870 0.043 0.000 1.087 34 L CA 1.517 56.390 54.840 0.055 0.000 0.817 34 L CB -0.471 41.632 42.059 0.074 0.000 1.035 34 L HN 0.486 nan 8.230 nan 0.000 0.482 35 E N -0.348 119.858 120.200 0.010 0.000 2.051 35 E HA -0.289 4.061 4.350 0.000 0.000 0.192 35 E C 1.606 178.222 176.600 0.026 0.000 0.991 35 E CA 1.514 57.913 56.400 -0.003 0.000 0.799 35 E CB -0.338 29.331 29.700 -0.052 0.000 0.748 35 E HN 0.433 nan 8.360 nan 0.000 0.449 36 D N 0.428 120.858 120.400 0.051 0.000 2.133 36 D HA -0.213 4.427 4.640 0.000 0.000 0.192 36 D C 1.633 177.998 176.300 0.107 0.000 1.001 36 D CA 1.429 55.510 54.000 0.134 0.000 0.844 36 D CB 0.022 41.008 40.800 0.311 0.000 0.944 36 D HN 0.179 nan 8.370 nan 0.000 0.447 37 Q N -0.309 119.550 119.800 0.098 0.000 2.415 37 Q HA 0.073 4.413 4.340 0.000 0.000 0.206 37 Q C 1.068 177.102 176.000 0.058 0.000 0.946 37 Q CA 0.228 56.079 55.803 0.080 0.000 0.951 37 Q CB 0.238 29.027 28.738 0.084 0.000 1.026 37 Q HN 0.062 nan 8.270 nan 0.000 0.510 38 R N -0.722 119.807 120.500 0.048 0.000 2.335 38 R HA 0.213 4.553 4.340 0.000 0.000 0.210 38 R C 1.593 177.911 176.300 0.030 0.000 0.892 38 R CA 0.272 56.393 56.100 0.034 0.000 1.048 38 R CB 0.180 30.495 30.300 0.025 0.000 1.067 38 R HN 0.450 nan 8.270 nan 0.000 0.524 39 I N -1.917 118.674 120.570 0.035 0.000 3.035 39 I HA 0.080 4.250 4.170 0.000 0.000 0.271 39 I C 1.454 177.592 176.117 0.035 0.000 1.190 39 I CA 0.267 61.586 61.300 0.031 0.000 1.472 39 I CB 0.011 38.031 38.000 0.033 0.000 1.116 39 I HN -0.220 nan 8.210 nan 0.000 0.443 40 R N 2.148 122.673 120.500 0.042 0.000 2.148 40 R HA 0.061 4.401 4.340 0.000 0.000 0.227 40 R C 2.340 178.663 176.300 0.039 0.000 1.103 40 R CA 1.148 57.274 56.100 0.043 0.000 0.983 40 R CB -1.534 28.795 30.300 0.049 0.000 0.874 40 R HN 0.549 nan 8.270 nan 0.000 0.451 41 G N 1.197 110.018 108.800 0.035 0.000 2.550 41 G HA2 -0.220 3.740 3.960 0.000 0.000 0.222 41 G HA3 -0.220 3.740 3.960 0.000 0.000 0.222 41 G C 1.192 176.111 174.900 0.030 0.000 1.113 41 G CA 1.025 46.144 45.100 0.031 0.000 0.748 41 G HN 0.224 nan 8.290 nan 0.000 0.585 42 L N -2.706 118.536 121.223 0.032 0.000 2.960 42 L HA 0.387 4.727 4.340 0.000 0.000 0.214 42 L C 1.720 178.614 176.870 0.041 0.000 1.481 42 L CA -0.631 54.230 54.840 0.035 0.000 2.561 42 L CB -0.760 41.316 42.059 0.028 0.000 2.413 42 L HN 0.040 nan 8.230 nan 0.000 0.875 43 L N 0.898 122.141 121.223 0.033 0.000 3.547 43 L HA -0.392 3.948 4.340 0.000 0.000 0.055 43 L C 1.425 178.319 176.870 0.041 0.000 4.230 43 L CA 2.882 57.741 54.840 0.031 0.000 0.848 43 L CB -1.125 40.950 42.059 0.027 0.000 3.418 43 L HN 0.758 nan 8.230 nan 0.000 0.681 44 E N -0.174 120.055 120.200 0.048 0.000 2.321 44 E HA -0.028 4.322 4.350 0.000 0.000 0.189 44 E C 1.564 178.223 176.600 0.098 0.000 1.125 44 E CA 0.747 57.185 56.400 0.064 0.000 1.005 44 E CB 0.011 29.743 29.700 0.053 0.000 1.140 44 E HN 0.511 nan 8.360 nan 0.000 0.457 45 K N -0.624 119.837 120.400 0.101 0.000 2.410 45 K HA 0.018 4.338 4.320 0.000 0.000 0.204 45 K C 1.068 177.788 176.600 0.201 0.000 1.268 45 K CA 0.126 56.491 56.287 0.129 0.000 0.896 45 K CB 0.287 32.828 32.500 0.070 0.000 1.401 45 K HN -0.072 nan 8.250 nan 0.000 0.479 46 E N 1.169 121.440 120.200 0.117 0.000 2.152 46 E HA -0.123 4.227 4.350 0.000 0.000 0.192 46 E C 1.593 178.219 176.600 0.044 0.000 0.983 46 E CA 0.690 57.143 56.400 0.089 0.000 0.818 46 E CB -0.060 29.666 29.700 0.045 0.000 0.758 46 E HN 0.231 nan 8.360 nan 0.000 0.467 47 L N 1.353 122.601 121.223 0.040 0.000 2.629 47 L HA 0.048 4.388 4.340 0.000 0.000 0.230 47 L C 1.654 178.513 176.870 -0.019 0.000 1.151 47 L CA 0.066 54.899 54.840 -0.011 0.000 0.924 47 L CB -0.422 41.639 42.059 0.004 0.000 1.137 47 L HN 0.059 nan 8.230 nan 0.000 0.457 48 Y N -1.859 118.439 120.300 -0.003 0.000 2.293 48 Y HA -0.052 4.498 4.550 0.000 0.000 0.291 48 Y C 1.776 177.671 175.900 -0.007 0.000 1.137 48 Y CA 1.022 59.119 58.100 -0.005 0.000 1.202 48 Y CB -1.056 37.399 38.460 -0.009 0.000 0.990 48 Y HN 0.138 nan 8.280 nan 0.000 0.537 49 S N 0.682 115.751 115.700 -1.051 0.000 3.054 49 S HA 0.387 4.857 4.470 0.000 0.000 0.243 49 S C 1.079 175.464 174.600 -0.359 0.000 1.013 49 S CA 0.531 58.197 58.200 -0.891 0.000 1.119 49 S CB -0.813 61.981 63.200 -0.675 0.000 0.838 49 S HN 0.759 nan 8.310 nan 0.000 0.505 50 A N -0.105 122.580 122.820 -0.226 0.000 1.792 50 A HA 0.601 4.921 4.320 0.000 0.000 0.189 50 A C 0.899 178.459 177.584 -0.039 0.000 1.926 50 A CA 0.244 52.218 52.037 -0.104 0.000 1.493 50 A CB 0.273 19.225 19.000 -0.080 0.000 1.554 50 A HN 0.610 nan 8.150 nan 0.000 0.340 51 G N 1.000 109.795 108.800 -0.008 0.000 4.193 51 G HA2 0.419 4.379 3.960 0.000 0.000 0.238 51 G HA3 0.419 4.379 3.960 0.000 0.000 0.238 51 G C 0.203 175.146 174.900 0.072 0.000 3.770 51 G CA 0.046 45.170 45.100 0.039 0.000 0.587 51 G HN 1.020 nan 8.290 nan 0.000 0.219 52 L N -0.731 120.562 121.223 0.116 0.000 2.949 52 L HA 0.594 4.934 4.340 0.000 0.000 0.263 52 L C 1.247 178.166 176.870 0.081 0.000 1.190 52 L CA 0.232 55.148 54.840 0.127 0.000 1.022 52 L CB -0.670 41.512 42.059 0.204 0.000 1.313 52 L HN 0.310 nan 8.230 nan 0.000 0.413 53 A N 1.036 123.901 122.820 0.074 0.000 3.188 53 A HA 0.277 4.597 4.320 0.000 0.000 0.158 53 A C 0.905 178.534 177.584 0.075 0.000 1.832 53 A CA -0.236 51.840 52.037 0.065 0.000 1.046 53 A CB -0.041 19.004 19.000 0.075 0.000 1.770 53 A HN 0.498 nan 8.150 nan 0.000 0.817 54 R N -0.887 119.680 120.500 0.111 0.000 2.590 54 R HA 0.310 4.650 4.340 0.000 0.000 0.274 54 R C -1.065 175.278 176.300 0.072 0.000 1.061 54 R CA 0.028 56.202 56.100 0.123 0.000 1.081 54 R CB 0.367 30.807 30.300 0.234 0.000 0.984 54 R HN 0.307 nan 8.270 nan 0.000 0.448 55 V N 2.742 122.679 119.914 0.039 0.000 2.611 55 V HA 0.061 4.181 4.120 0.000 0.000 0.286 55 V C -0.721 175.364 176.094 -0.015 0.000 1.118 55 V CA -0.649 61.651 62.300 -0.000 0.000 1.334 55 V CB 0.195 32.033 31.823 0.026 0.000 1.555 55 V HN 0.669 nan 8.190 nan 0.000 0.594 56 D N 2.113 122.473 120.400 -0.067 0.000 2.449 56 D HA 0.281 4.921 4.640 0.000 0.000 0.236 56 D C -0.108 176.166 176.300 -0.043 0.000 1.149 56 D CA 0.515 54.486 54.000 -0.049 0.000 0.878 56 D CB 0.910 41.658 40.800 -0.086 0.000 1.198 56 D HN 0.108 nan 8.370 nan 0.000 0.446 57 I N 1.372 121.941 120.570 -0.002 0.000 2.647 57 I HA 0.256 4.426 4.170 0.000 0.000 0.295 57 I C 0.214 176.368 176.117 0.062 0.000 1.078 57 I CA -0.766 60.564 61.300 0.050 0.000 1.048 57 I CB 1.807 39.892 38.000 0.141 0.000 1.239 57 I HN 0.243 nan 8.210 nan 0.000 0.421 58 E N 3.648 123.903 120.200 0.091 0.000 2.243 58 E HA 0.782 5.132 4.350 0.000 0.000 0.260 58 E C -0.657 176.053 176.600 0.183 0.000 0.985 58 E CA -0.752 55.708 56.400 0.100 0.000 0.858 58 E CB 2.753 32.489 29.700 0.060 0.000 1.210 58 E HN 0.447 nan 8.360 nan 0.000 0.411 59 R N -1.188 119.415 120.500 0.172 0.000 2.855 59 R HA 0.587 4.927 4.340 0.000 0.000 0.274 59 R C -1.846 174.532 176.300 0.130 0.000 0.997 59 R CA 0.384 56.596 56.100 0.187 0.000 0.856 59 R CB 0.838 31.375 30.300 0.395 0.000 1.378 59 R HN 0.535 nan 8.270 nan 0.000 0.462 60 A N 0.615 123.493 122.820 0.096 0.000 2.318 60 A HA 0.539 4.859 4.320 0.000 0.000 0.223 60 A C -0.541 177.055 177.584 0.019 0.000 2.886 60 A CA 0.424 52.503 52.037 0.069 0.000 1.697 60 A CB -1.210 17.824 19.000 0.056 0.000 0.180 60 A HN 2.144 nan 8.150 nan 0.000 0.649 61 A N 0.006 122.814 122.820 -0.019 0.000 2.379 61 A HA 0.279 4.599 4.320 0.000 0.000 0.665 61 A C 0.861 178.415 177.584 -0.050 0.000 0.178 61 A CA 1.116 53.111 52.037 -0.069 0.000 0.125 61 A CB -1.221 17.743 19.000 -0.060 0.000 3.856 61 A HN 1.808 nan 8.150 nan 0.000 0.531 62 D N -0.101 120.259 120.400 -0.067 0.000 2.614 62 D HA -0.204 4.436 4.640 0.000 0.000 0.182 62 D C 0.477 176.760 176.300 -0.029 0.000 1.067 62 D CA 1.819 55.791 54.000 -0.048 0.000 1.053 62 D CB -1.075 39.702 40.800 -0.037 0.000 1.117 62 D HN 0.881 nan 8.370 nan 0.000 0.438 63 N N 1.359 120.049 118.700 -0.017 0.000 2.597 63 N HA 0.132 4.872 4.740 0.000 0.000 0.269 63 N C 0.393 175.912 175.510 0.014 0.000 1.204 63 N CA 0.028 53.080 53.050 0.003 0.000 0.947 63 N CB 0.826 39.323 38.487 0.018 0.000 1.258 63 N HN 0.135 nan 8.380 nan 0.000 0.508 64 V N 1.008 120.922 119.914 -0.001 0.000 3.524 64 V HA 0.314 4.434 4.120 0.000 0.000 0.303 64 V C 0.787 176.896 176.094 0.025 0.000 1.130 64 V CA -0.039 62.269 62.300 0.013 0.000 1.225 64 V CB 0.724 32.542 31.823 -0.008 0.000 1.056 64 V HN 0.428 nan 8.190 nan 0.000 0.495 65 A N 1.595 124.436 122.820 0.036 0.000 2.590 65 A HA 0.638 4.958 4.320 0.000 0.000 0.294 65 A C -1.147 176.449 177.584 0.020 0.000 1.046 65 A CA -0.406 51.645 52.037 0.024 0.000 0.684 65 A CB 1.516 20.532 19.000 0.027 0.000 1.279 65 A HN 0.829 nan 8.150 nan 0.000 0.415 66 V N 2.194 122.107 119.914 -0.001 0.000 2.446 66 V HA 0.174 4.294 4.120 0.000 0.000 0.257 66 V C 1.070 177.128 176.094 -0.060 0.000 1.036 66 V CA 0.459 62.747 62.300 -0.020 0.000 1.196 66 V CB -0.057 31.758 31.823 -0.014 0.000 1.446 66 V HN 0.965 nan 8.190 nan 0.000 0.558 67 T N 0.422 114.929 114.554 -0.079 0.000 3.093 67 T HA -0.073 4.277 4.350 0.000 0.000 0.270 67 T C 1.084 175.578 174.700 -0.343 0.000 1.170 67 T CA 0.580 62.595 62.100 -0.142 0.000 1.072 67 T CB -0.284 68.519 68.868 -0.108 0.000 0.863 67 T HN 0.338 nan 8.240 nan 0.000 0.562 68 V N 3.260 123.019 119.914 -0.257 0.000 2.889 68 V HA -0.153 3.967 4.120 0.000 0.000 0.293 68 V C 0.565 176.498 176.094 -0.268 0.000 1.273 68 V CA 0.585 62.728 62.300 -0.261 0.000 1.365 68 V CB -0.193 31.575 31.823 -0.092 0.000 0.837 68 V HN 0.529 nan 8.190 nan 0.000 0.492 69 H N 4.529 123.611 119.070 0.020 0.000 2.527 69 H HA 0.543 5.099 4.556 0.000 0.000 0.321 69 H C -0.259 175.078 175.328 0.014 0.000 1.087 69 H CA -0.519 55.538 56.048 0.015 0.000 1.337 69 H CB 1.474 31.244 29.762 0.014 0.000 1.440 69 H HN 0.402 nan 8.280 nan 0.000 0.490 70 V N 2.420 122.410 119.914 0.127 0.000 2.569 70 V HA 0.242 4.362 4.120 0.000 0.000 0.301 70 V C 1.106 177.228 176.094 0.046 0.000 1.044 70 V CA -0.529 61.811 62.300 0.066 0.000 0.874 70 V CB 1.431 33.274 31.823 0.033 0.000 1.002 70 V HN 0.958 nan 8.190 nan 0.000 0.424 71 A N 4.718 127.557 122.820 0.032 0.000 1.842 71 A HA -0.113 4.207 4.320 0.000 0.000 0.217 71 A C 1.211 178.797 177.584 0.003 0.000 1.206 71 A CA 1.332 53.378 52.037 0.015 0.000 0.630 71 A CB -0.379 18.628 19.000 0.011 0.000 0.839 71 A HN 0.788 nan 8.150 nan 0.000 0.447 72 K N 1.659 122.054 120.400 -0.009 0.000 2.079 72 K HA 0.149 4.469 4.320 0.000 0.000 0.255 72 K C -2.343 174.248 176.600 -0.015 0.000 1.114 72 K CA -1.010 55.265 56.287 -0.020 0.000 1.056 72 K CB 0.093 32.568 32.500 -0.042 0.000 1.176 72 K HN 0.370 nan 8.250 nan 0.000 0.353 73 P HA -0.012 nan 4.420 nan 0.000 0.232 73 P C 0.216 177.512 177.300 -0.008 0.000 1.738 73 P CA 0.335 63.434 63.100 -0.001 0.000 0.948 73 P CB 0.249 31.952 31.700 0.005 0.000 1.943 74 G N -0.796 107.995 108.800 -0.016 0.000 3.293 74 G HA2 -0.040 3.920 3.960 0.000 0.000 0.157 74 G HA3 -0.040 3.920 3.960 0.000 0.000 0.157 74 G C 0.501 175.386 174.900 -0.025 0.000 1.298 74 G CA -0.069 45.020 45.100 -0.018 0.000 0.831 74 G HN 0.156 nan 8.290 nan 0.000 0.902 75 V N 2.582 122.475 119.914 -0.035 0.000 3.544 75 V HA 0.190 4.310 4.120 0.000 0.000 0.304 75 V C 1.603 177.676 176.094 -0.035 0.000 1.256 75 V CA 0.939 63.213 62.300 -0.043 0.000 1.232 75 V CB -0.742 31.040 31.823 -0.068 0.000 1.065 75 V HN 0.422 nan 8.190 nan 0.000 0.423 76 V N -3.716 116.184 119.914 -0.024 0.000 5.486 76 V HA 0.367 4.487 4.120 0.000 0.000 0.127 76 V C 1.834 177.921 176.094 -0.012 0.000 0.885 76 V CA -0.199 62.091 62.300 -0.016 0.000 1.394 76 V CB -0.322 31.494 31.823 -0.011 0.000 2.448 76 V HN 0.024 nan 8.190 nan 0.000 0.355 77 I N 2.088 122.653 120.570 -0.008 0.000 2.850 77 I HA -0.326 3.844 4.170 0.000 0.000 0.221 77 I C 1.601 177.714 176.117 -0.007 0.000 0.864 77 I CA 2.810 64.107 61.300 -0.005 0.000 1.196 77 I CB -2.152 35.846 38.000 -0.003 0.000 0.926 77 I HN 1.421 nan 8.210 nan 0.000 0.373 78 G N 2.955 111.750 108.800 -0.009 0.000 2.686 78 G HA2 -0.278 3.682 3.960 0.000 0.000 0.211 78 G HA3 -0.278 3.682 3.960 0.000 0.000 0.211 78 G C 0.542 175.438 174.900 -0.007 0.000 0.829 78 G CA 0.121 45.216 45.100 -0.009 0.000 0.993 78 G HN 0.820 nan 8.290 nan 0.000 0.330 79 R N 0.751 121.246 120.500 -0.007 0.000 2.879 79 R HA -0.184 4.156 4.340 0.000 0.000 0.241 79 R C 1.272 177.569 176.300 -0.005 0.000 0.845 79 R CA 1.799 57.896 56.100 -0.006 0.000 0.599 79 R CB -2.256 28.040 30.300 -0.006 0.000 1.213 79 R HN 2.757 nan 8.270 nan 0.000 0.510 80 G N -1.450 107.348 108.800 -0.004 0.000 2.205 80 G HA2 -0.079 3.881 3.960 0.000 0.000 0.261 80 G HA3 -0.079 3.881 3.960 0.000 0.000 0.261 80 G C 0.654 175.553 174.900 -0.002 0.000 0.980 80 G CA 0.538 45.636 45.100 -0.003 0.000 0.632 80 G HN 1.976 nan 8.290 nan 0.000 0.533 81 G N -1.278 107.520 108.800 -0.003 0.000 2.423 81 G HA2 0.381 4.341 3.960 0.000 0.000 0.234 81 G HA3 0.381 4.341 3.960 0.000 0.000 0.234 81 G C -0.137 174.760 174.900 -0.004 0.000 2.480 81 G CA 0.922 46.020 45.100 -0.003 0.000 0.953 81 G HN 0.457 nan 8.290 nan 0.000 0.575 82 E N 0.629 120.826 120.200 -0.005 0.000 2.280 82 E HA 0.145 4.495 4.350 0.000 0.000 0.197 82 E C 2.288 178.884 176.600 -0.006 0.000 0.913 82 E CA 0.567 56.963 56.400 -0.006 0.000 0.995 82 E CB 0.079 29.775 29.700 -0.007 0.000 0.991 82 E HN 0.483 nan 8.360 nan 0.000 0.484 83 R N 0.719 121.215 120.500 -0.008 0.000 2.115 83 R HA 0.140 4.480 4.340 0.000 0.000 0.226 83 R C 2.088 178.384 176.300 -0.006 0.000 1.100 83 R CA 0.781 56.877 56.100 -0.008 0.000 0.980 83 R CB -0.445 29.849 30.300 -0.011 0.000 0.875 83 R HN 0.158 nan 8.270 nan 0.000 0.445 84 I N 1.150 121.716 120.570 -0.005 0.000 3.441 84 I HA -0.128 4.042 4.170 0.000 0.000 0.316 84 I C 1.475 177.590 176.117 -0.004 0.000 1.214 84 I CA 0.580 61.877 61.300 -0.004 0.000 1.226 84 I CB -0.111 37.887 38.000 -0.003 0.000 0.993 84 I HN 0.309 nan 8.210 nan 0.000 0.563 85 R N -1.201 119.297 120.500 -0.004 0.000 3.578 85 R HA 0.017 4.357 4.340 0.000 0.000 0.131 85 R C 1.682 177.980 176.300 -0.004 0.000 0.722 85 R CA 0.741 56.838 56.100 -0.004 0.000 1.328 85 R CB 0.112 30.410 30.300 -0.004 0.000 1.650 85 R HN 0.199 nan 8.270 nan 0.000 0.485 86 V N 2.536 122.447 119.914 -0.004 0.000 2.944 86 V HA -0.183 3.937 4.120 0.000 0.000 0.265 86 V C 1.933 178.025 176.094 -0.003 0.000 1.125 86 V CA 1.463 63.760 62.300 -0.004 0.000 1.145 86 V CB -0.551 31.269 31.823 -0.005 0.000 0.725 86 V HN 0.283 nan 8.190 nan 0.000 0.510 87 L N -1.424 119.797 121.223 -0.003 0.000 2.672 87 L HA 0.226 4.566 4.340 0.000 0.000 0.236 87 L C 2.511 179.380 176.870 -0.002 0.000 1.092 87 L CA 0.087 54.926 54.840 -0.001 0.000 0.887 87 L CB -0.207 41.852 42.059 -0.001 0.000 1.168 87 L HN 0.106 nan 8.230 nan 0.000 0.502 88 R N 0.554 121.053 120.500 -0.003 0.000 2.148 88 R HA -0.075 4.265 4.340 0.000 0.000 0.227 88 R C 0.897 177.194 176.300 -0.004 0.000 1.103 88 R CA 0.726 56.824 56.100 -0.003 0.000 0.983 88 R CB -0.118 30.180 30.300 -0.004 0.000 0.874 88 R HN 0.250 nan 8.270 nan 0.000 0.451 89 E N 0.691 120.888 120.200 -0.004 0.000 2.438 89 E HA -0.080 4.270 4.350 0.000 0.000 0.192 89 E C 0.282 176.880 176.600 -0.003 0.000 1.110 89 E CA 0.636 57.034 56.400 -0.004 0.000 0.893 89 E CB 0.432 30.130 29.700 -0.004 0.000 0.990 89 E HN 0.310 nan 8.360 nan 0.000 0.490 90 E N -0.747 119.451 120.200 -0.002 0.000 2.642 90 E HA 0.125 4.475 4.350 0.000 0.000 0.206 90 E C 1.121 177.720 176.600 -0.000 0.000 0.939 90 E CA -0.044 56.355 56.400 -0.001 0.000 1.372 90 E CB 0.220 29.922 29.700 0.002 0.000 1.334 90 E HN 0.184 nan 8.360 nan 0.000 0.709 91 L N -0.491 120.731 121.223 -0.002 0.000 2.249 91 L HA 0.381 4.721 4.340 0.000 0.000 0.207 91 L C 1.346 178.212 176.870 -0.006 0.000 1.090 91 L CA 1.438 56.277 54.840 -0.002 0.000 0.802 91 L CB 0.167 42.224 42.059 -0.002 0.000 0.947 91 L HN 0.124 nan 8.230 nan 0.000 0.453 92 A N -0.967 121.848 122.820 -0.008 0.000 2.535 92 A HA 0.207 4.527 4.320 0.000 0.000 0.273 92 A C 1.398 178.974 177.584 -0.013 0.000 1.267 92 A CA -0.367 51.663 52.037 -0.013 0.000 0.940 92 A CB -0.074 18.919 19.000 -0.013 0.000 1.101 92 A HN 0.169 nan 8.150 nan 0.000 0.521 93 K N -0.401 119.993 120.400 -0.009 0.000 2.487 93 K HA 0.248 4.568 4.320 0.000 0.000 0.192 93 K C 0.900 177.493 176.600 -0.011 0.000 1.027 93 K CA 0.388 56.670 56.287 -0.009 0.000 1.054 93 K CB 0.227 32.724 32.500 -0.005 0.000 0.824 93 K HN 0.649 nan 8.250 nan 0.000 0.510 94 L N -1.420 119.794 121.223 -0.014 0.000 2.865 94 L HA 0.143 4.483 4.340 0.000 0.000 0.167 94 L C 0.344 177.197 176.870 -0.029 0.000 1.135 94 L CA 0.055 54.883 54.840 -0.019 0.000 0.895 94 L CB 0.413 42.464 42.059 -0.013 0.000 1.643 94 L HN -0.242 nan 8.230 nan 0.000 0.518 95 T N 0.883 115.421 114.554 -0.027 0.000 2.666 95 T HA 0.067 4.417 4.350 0.000 0.000 0.265 95 T C 1.036 175.713 174.700 -0.039 0.000 1.009 95 T CA 0.803 62.881 62.100 -0.037 0.000 1.238 95 T CB 0.343 69.194 68.868 -0.028 0.000 0.969 95 T HN 0.533 nan 8.240 nan 0.000 0.515 96 G N 4.073 112.842 108.800 -0.050 0.000 3.042 96 G HA2 0.067 4.027 3.960 0.000 0.000 0.212 96 G HA3 0.067 4.027 3.960 0.000 0.000 0.212 96 G C 1.280 176.151 174.900 -0.048 0.000 1.166 96 G CA -0.168 44.904 45.100 -0.048 0.000 0.767 96 G HN 0.606 nan 8.290 nan 0.000 0.546 97 K N -0.149 120.220 120.400 -0.051 0.000 2.335 97 K HA 0.147 4.467 4.320 0.000 0.000 0.195 97 K C 0.621 177.202 176.600 -0.032 0.000 1.058 97 K CA -0.268 55.990 56.287 -0.048 0.000 0.988 97 K CB 0.156 32.618 32.500 -0.063 0.000 0.880 97 K HN 0.309 nan 8.250 nan 0.000 0.513 98 N N 0.600 119.283 118.700 -0.028 0.000 3.734 98 N HA -0.166 4.574 4.740 0.000 0.000 0.293 98 N C -0.651 174.851 175.510 -0.013 0.000 2.048 98 N CA 0.165 53.204 53.050 -0.019 0.000 2.515 98 N CB 0.093 38.570 38.487 -0.016 0.000 0.580 98 N HN 0.046 nan 8.380 nan 0.000 0.627 99 V N 2.495 122.404 119.914 -0.008 0.000 2.997 99 V HA 0.810 4.930 4.120 0.000 0.000 0.311 99 V C 0.891 176.985 176.094 0.001 0.000 1.066 99 V CA 0.486 62.786 62.300 -0.001 0.000 1.039 99 V CB 1.662 33.487 31.823 0.004 0.000 1.081 99 V HN 0.762 nan 8.190 nan 0.000 0.467 100 A N 5.235 128.058 122.820 0.005 0.000 3.181 100 A HA 0.443 4.763 4.320 0.000 0.000 0.293 100 A C 0.453 178.038 177.584 0.002 0.000 1.346 100 A CA -0.395 51.645 52.037 0.004 0.000 1.018 100 A CB -0.998 18.006 19.000 0.007 0.000 1.093 100 A HN 1.181 nan 8.150 nan 0.000 0.629 101 L N 1.537 122.760 121.223 -0.000 0.000 2.749 101 L HA -0.154 4.186 4.340 0.000 0.000 0.313 101 L C 0.166 177.034 176.870 -0.004 0.000 1.251 101 L CA 1.305 56.143 54.840 -0.004 0.000 0.867 101 L CB 0.226 42.282 42.059 -0.004 0.000 1.122 101 L HN 0.839 nan 8.230 nan 0.000 0.513 102 N N 2.298 120.993 118.700 -0.009 0.000 3.151 102 N HA 0.214 4.954 4.740 0.000 0.000 0.219 102 N C -1.090 174.418 175.510 -0.003 0.000 1.434 102 N CA -1.051 51.998 53.050 -0.003 0.000 0.767 102 N CB 0.565 39.055 38.487 0.004 0.000 1.564 102 N HN 0.227 nan 8.380 nan 0.000 0.612 103 V N 0.679 120.593 119.914 0.001 0.000 2.790 103 V HA -0.116 4.004 4.120 0.000 0.000 0.304 103 V C 0.434 176.549 176.094 0.035 0.000 1.142 103 V CA 0.526 62.831 62.300 0.009 0.000 1.282 103 V CB 0.511 32.339 31.823 0.009 0.000 0.877 103 V HN 0.730 nan 8.190 nan 0.000 0.504 104 Q N 2.561 122.402 119.800 0.068 0.000 2.316 104 Q HA 0.267 4.607 4.340 0.000 0.000 0.264 104 Q C -0.038 176.028 176.000 0.110 0.000 0.987 104 Q CA -0.487 55.401 55.803 0.142 0.000 0.852 104 Q CB 1.731 30.703 28.738 0.390 0.000 1.287 104 Q HN 0.892 nan 8.270 nan 0.000 0.448 105 E N 2.951 123.194 120.200 0.071 0.000 2.161 105 E HA 0.130 4.480 4.350 0.000 0.000 0.263 105 E C -0.839 175.772 176.600 0.018 0.000 1.185 105 E CA -0.101 56.320 56.400 0.034 0.000 0.938 105 E CB 0.306 30.018 29.700 0.019 0.000 1.023 105 E HN 0.218 nan 8.360 nan 0.000 0.433 106 V N 5.055 124.979 119.914 0.018 0.000 2.567 106 V HA 0.067 4.187 4.120 0.000 0.000 0.289 106 V C 0.719 176.808 176.094 -0.009 0.000 1.049 106 V CA -0.452 61.846 62.300 -0.002 0.000 0.969 106 V CB 1.532 33.363 31.823 0.013 0.000 0.995 106 V HN 0.743 nan 8.190 nan 0.000 0.471 107 Q N 2.491 122.279 119.800 -0.020 0.000 2.500 107 Q HA 0.250 4.590 4.340 0.000 0.000 0.173 107 Q C -0.138 175.854 176.000 -0.013 0.000 1.079 107 Q CA -0.784 55.008 55.803 -0.018 0.000 0.960 107 Q CB 0.060 28.783 28.738 -0.025 0.000 2.832 107 Q HN 0.841 nan 8.270 nan 0.000 0.476 108 N N 2.690 121.382 118.700 -0.013 0.000 2.301 108 N HA -0.054 4.686 4.740 0.000 0.000 0.267 108 N C -2.095 173.412 175.510 -0.006 0.000 1.304 108 N CA -0.436 52.609 53.050 -0.009 0.000 0.851 108 N CB -0.232 38.250 38.487 -0.009 0.000 1.070 108 N HN 0.330 nan 8.380 nan 0.000 0.483 109 P HA -0.102 nan 4.420 nan 0.000 0.225 109 P C -0.478 176.827 177.300 0.009 0.000 1.156 109 P CA 0.822 63.925 63.100 0.005 0.000 0.787 109 P CB 0.295 31.999 31.700 0.007 0.000 0.802 110 N N 0.858 119.563 118.700 0.008 0.000 3.178 110 N HA 0.181 4.921 4.740 0.000 0.000 0.300 110 N C 0.768 176.282 175.510 0.008 0.000 1.242 110 N CA 0.270 53.327 53.050 0.012 0.000 1.192 110 N CB -0.116 38.378 38.487 0.011 0.000 1.463 110 N HN 0.287 nan 8.380 nan 0.000 0.539 111 L N -1.365 119.864 121.223 0.009 0.000 5.787 111 L HA -0.024 4.316 4.340 0.000 0.000 0.587 111 L C 0.128 177.002 176.870 0.007 0.000 0.591 111 L CA 0.090 54.933 54.840 0.005 0.000 2.491 111 L CB -0.090 41.963 42.059 -0.010 0.000 1.936 111 L HN 0.101 nan 8.230 nan 0.000 0.568 112 S N 0.832 116.537 115.700 0.008 0.000 2.921 112 S HA 0.580 5.050 4.470 0.000 0.000 0.244 112 S C 1.308 175.913 174.600 0.009 0.000 1.291 112 S CA 0.381 58.585 58.200 0.006 0.000 1.010 112 S CB 1.038 64.242 63.200 0.006 0.000 1.255 112 S HN 0.299 nan 8.310 nan 0.000 0.492 113 A N 7.157 129.986 122.820 0.015 0.000 1.891 113 A HA -0.121 4.199 4.320 0.000 0.000 0.221 113 A C -0.460 177.106 177.584 -0.029 0.000 1.394 113 A CA 2.294 54.339 52.037 0.013 0.000 0.730 113 A CB -2.227 16.786 19.000 0.022 0.000 0.845 113 A HN 0.640 nan 8.150 nan 0.000 0.471 114 P HA -0.226 nan 4.420 nan 0.000 0.219 114 P C 1.634 178.904 177.300 -0.050 0.000 1.161 114 P CA 1.573 64.614 63.100 -0.098 0.000 0.909 114 P CB -0.238 31.413 31.700 -0.080 0.000 0.793 115 L N -1.082 120.133 121.223 -0.013 0.000 2.010 115 L HA -0.253 4.087 4.340 0.000 0.000 0.219 115 L C 2.318 179.192 176.870 0.008 0.000 1.077 115 L CA 1.932 56.778 54.840 0.011 0.000 0.773 115 L CB -1.141 40.930 42.059 0.020 0.000 0.892 115 L HN -0.068 nan 8.230 nan 0.000 0.436 116 V N -0.601 119.316 119.914 0.006 0.000 2.261 116 V HA -0.307 3.813 4.120 0.000 0.000 0.246 116 V C 2.719 178.810 176.094 -0.004 0.000 1.047 116 V CA 1.699 64.008 62.300 0.015 0.000 1.015 116 V CB -1.409 30.430 31.823 0.026 0.000 0.642 116 V HN 0.518 nan 8.190 nan 0.000 0.446 117 A N 0.896 123.697 122.820 -0.032 0.000 1.870 117 A HA -0.408 3.913 4.320 0.000 0.000 0.219 117 A C 2.195 179.719 177.584 -0.099 0.000 1.224 117 A CA 2.942 54.933 52.037 -0.077 0.000 0.650 117 A CB -0.889 18.027 19.000 -0.139 0.000 0.836 117 A HN 0.681 nan 8.150 nan 0.000 0.454 118 Q N -0.619 119.121 119.800 -0.101 0.000 2.170 118 Q HA -0.099 4.241 4.340 0.000 0.000 0.203 118 Q C 2.043 178.025 176.000 -0.029 0.000 0.976 118 Q CA 1.534 57.276 55.803 -0.101 0.000 0.858 118 Q CB -0.358 28.320 28.738 -0.100 0.000 0.907 118 Q HN 0.769 nan 8.270 nan 0.000 0.433 119 R N 0.892 121.395 120.500 0.005 0.000 2.205 119 R HA -0.184 4.156 4.340 0.000 0.000 0.221 119 R C 1.864 178.201 176.300 0.062 0.000 1.101 119 R CA 2.033 58.157 56.100 0.041 0.000 0.869 119 R CB -0.848 29.478 30.300 0.043 0.000 0.815 119 R HN 0.157 nan 8.270 nan 0.000 0.434 120 V N 1.163 121.116 119.914 0.064 0.000 2.794 120 V HA -0.256 3.864 4.120 0.000 0.000 0.260 120 V C 2.309 178.438 176.094 0.059 0.000 1.103 120 V CA 1.781 64.133 62.300 0.088 0.000 1.125 120 V CB -0.913 30.932 31.823 0.038 0.000 0.702 120 V HN 0.662 nan 8.190 nan 0.000 0.494 121 A N -0.018 122.808 122.820 0.010 0.000 1.855 121 A HA -0.132 4.188 4.320 0.000 0.000 0.213 121 A C 2.175 179.762 177.584 0.006 0.000 1.195 121 A CA 1.281 53.300 52.037 -0.030 0.000 0.610 121 A CB -0.328 18.609 19.000 -0.106 0.000 0.837 121 A HN 0.569 nan 8.150 nan 0.000 0.444 122 E N 0.348 120.559 120.200 0.019 0.000 2.051 122 E HA -0.207 4.143 4.350 0.000 0.000 0.192 122 E C 1.699 178.357 176.600 0.097 0.000 0.991 122 E CA 1.271 57.694 56.400 0.039 0.000 0.799 122 E CB -0.292 29.439 29.700 0.052 0.000 0.748 122 E HN 0.645 nan 8.360 nan 0.000 0.449 123 Q N -0.056 119.838 119.800 0.156 0.000 2.547 123 Q HA -0.002 4.338 4.340 0.000 0.000 0.217 123 Q C 1.510 177.728 176.000 0.363 0.000 0.978 123 Q CA 0.507 56.545 55.803 0.391 0.000 0.962 123 Q CB 0.210 29.261 28.738 0.521 0.000 0.990 123 Q HN 0.397 nan 8.270 nan 0.000 0.538 124 I N -0.918 119.749 120.570 0.163 0.000 4.592 124 I HA -0.045 4.125 4.170 0.000 0.000 0.329 124 I C 0.972 177.132 176.117 0.071 0.000 1.309 124 I CA 0.253 61.600 61.300 0.080 0.000 1.243 124 I CB 0.694 38.707 38.000 0.021 0.000 1.241 124 I HN 0.083 nan 8.210 nan 0.000 0.434 125 E N 0.583 120.824 120.200 0.069 0.000 2.385 125 E HA 0.017 4.367 4.350 0.000 0.000 0.194 125 E C 1.684 178.331 176.600 0.078 0.000 1.013 125 E CA 0.146 56.570 56.400 0.040 0.000 0.866 125 E CB 0.217 29.924 29.700 0.011 0.000 0.832 125 E HN 0.330 nan 8.360 nan 0.000 0.500 126 R N 0.641 121.225 120.500 0.139 0.000 2.285 126 R HA -0.004 4.336 4.340 0.000 0.000 0.213 126 R C 0.553 176.972 176.300 0.198 0.000 1.068 126 R CA 0.484 56.693 56.100 0.182 0.000 1.004 126 R CB -0.006 30.473 30.300 0.299 0.000 0.873 126 R HN -0.025 nan 8.270 nan 0.000 0.467 127 R N -1.838 118.755 120.500 0.156 0.000 4.002 127 R HA -0.227 4.113 4.340 0.000 0.000 0.443 127 R C 0.197 176.556 176.300 0.097 0.000 0.770 127 R CA 1.556 57.722 56.100 0.111 0.000 1.648 127 R CB -2.571 27.792 30.300 0.104 0.000 2.287 127 R HN 0.385 nan 8.270 nan 0.000 0.454 128 F N 1.878 121.841 119.950 0.022 0.000 2.612 128 F HA 0.294 4.821 4.527 0.000 0.000 0.389 128 F C 1.106 176.915 175.800 0.016 0.000 1.055 128 F CA -0.501 57.509 58.000 0.017 0.000 1.232 128 F CB 0.240 39.248 39.000 0.013 0.000 1.044 128 F HN 0.353 nan 8.300 nan 0.000 0.560 129 A N 4.976 127.538 122.820 -0.431 0.000 1.669 129 A HA -0.130 4.190 4.320 0.000 0.000 0.233 129 A C 1.014 178.246 177.584 -0.586 0.000 1.177 129 A CA 0.690 52.423 52.037 -0.506 0.000 0.765 129 A CB -1.939 16.770 19.000 -0.485 0.000 1.163 129 A HN 1.149 nan 8.150 nan 0.000 0.276 130 V N 4.198 123.930 119.914 -0.302 0.000 2.223 130 V HA -0.380 3.740 4.120 0.000 0.000 0.246 130 V C 2.512 178.483 176.094 -0.205 0.000 1.045 130 V CA 2.635 64.810 62.300 -0.209 0.000 1.004 130 V CB -0.908 30.855 31.823 -0.099 0.000 0.641 130 V HN 0.912 nan 8.190 nan 0.000 0.457 131 R N -0.618 119.800 120.500 -0.136 0.000 2.062 131 R HA -0.059 4.281 4.340 0.000 0.000 0.229 131 R C 2.567 178.800 176.300 -0.112 0.000 1.128 131 R CA 1.304 57.347 56.100 -0.095 0.000 0.960 131 R CB -0.422 29.849 30.300 -0.049 0.000 0.855 131 R HN 0.407 nan 8.270 nan 0.000 0.432 132 R N 0.578 121.001 120.500 -0.129 0.000 2.113 132 R HA -0.218 4.122 4.340 0.000 0.000 0.244 132 R C 2.366 178.596 176.300 -0.117 0.000 1.142 132 R CA 1.881 57.919 56.100 -0.103 0.000 0.953 132 R CB -0.502 29.740 30.300 -0.096 0.000 0.860 132 R HN 0.271 nan 8.270 nan 0.000 0.438 133 A N 0.970 123.627 122.820 -0.271 0.000 1.883 133 A HA -0.187 4.133 4.320 0.000 0.000 0.217 133 A C 2.147 179.694 177.584 -0.063 0.000 1.186 133 A CA 1.599 53.517 52.037 -0.199 0.000 0.624 133 A CB -0.617 18.054 19.000 -0.548 0.000 0.822 133 A HN 0.268 nan 8.150 nan 0.000 0.444 134 I N -0.314 120.196 120.570 -0.100 0.000 2.163 134 I HA -0.331 3.839 4.170 0.000 0.000 0.243 134 I C 2.365 178.458 176.117 -0.040 0.000 1.085 134 I CA 1.981 63.245 61.300 -0.060 0.000 1.347 134 I CB -0.469 37.487 38.000 -0.072 0.000 1.044 134 I HN 0.325 nan 8.210 nan 0.000 0.408 135 K N 0.608 120.986 120.400 -0.037 0.000 2.152 135 K HA -0.210 4.110 4.320 0.000 0.000 0.206 135 K C 2.129 178.730 176.600 0.002 0.000 1.048 135 K CA 1.311 57.589 56.287 -0.016 0.000 0.933 135 K CB -0.212 32.282 32.500 -0.010 0.000 0.721 135 K HN 0.472 nan 8.250 nan 0.000 0.447 136 Q N 0.548 120.356 119.800 0.013 0.000 1.994 136 Q HA -0.068 4.272 4.340 0.000 0.000 0.198 136 Q C 2.341 178.365 176.000 0.039 0.000 0.976 136 Q CA 1.140 56.969 55.803 0.042 0.000 0.828 136 Q CB -0.271 28.521 28.738 0.089 0.000 0.894 136 Q HN 0.332 nan 8.270 nan 0.000 0.432 137 A N 0.975 123.819 122.820 0.039 0.000 1.859 137 A HA -0.256 4.064 4.320 0.000 0.000 0.218 137 A C 2.347 179.942 177.584 0.017 0.000 1.242 137 A CA 2.218 54.275 52.037 0.034 0.000 0.661 137 A CB -1.411 17.603 19.000 0.023 0.000 0.842 137 A HN 0.230 nan 8.150 nan 0.000 0.455 138 V N -0.104 119.808 119.914 -0.003 0.000 2.418 138 V HA -0.356 3.764 4.120 0.000 0.000 0.258 138 V C 2.743 178.840 176.094 0.005 0.000 1.088 138 V CA 2.483 64.777 62.300 -0.011 0.000 1.091 138 V CB -0.882 30.919 31.823 -0.038 0.000 0.669 138 V HN 0.602 nan 8.190 nan 0.000 0.461 139 Q N -0.482 119.325 119.800 0.012 0.000 2.036 139 Q HA -0.042 4.298 4.340 0.000 0.000 0.195 139 Q C 2.455 178.467 176.000 0.020 0.000 0.971 139 Q CA 1.247 57.060 55.803 0.017 0.000 0.826 139 Q CB -0.215 28.535 28.738 0.020 0.000 0.896 139 Q HN 0.644 nan 8.270 nan 0.000 0.449 140 R N 0.175 120.689 120.500 0.024 0.000 2.196 140 R HA -0.217 4.123 4.340 0.000 0.000 0.227 140 R C 2.349 178.660 176.300 0.019 0.000 1.108 140 R CA 2.539 58.653 56.100 0.023 0.000 0.884 140 R CB -1.711 28.606 30.300 0.029 0.000 0.839 140 R HN 0.305 nan 8.270 nan 0.000 0.431 141 V N -0.347 119.579 119.914 0.021 0.000 2.277 141 V HA -0.370 3.750 4.120 0.000 0.000 0.253 141 V C 2.350 178.455 176.094 0.018 0.000 1.067 141 V CA 2.489 64.802 62.300 0.021 0.000 1.047 141 V CB -0.857 30.983 31.823 0.029 0.000 0.649 141 V HN 0.344 nan 8.190 nan 0.000 0.447 142 M N 2.849 122.461 119.600 0.020 0.000 2.115 142 M HA -0.234 4.246 4.480 0.000 0.000 0.258 142 M C 2.087 178.396 176.300 0.014 0.000 1.071 142 M CA 2.795 58.107 55.300 0.021 0.000 1.100 142 M CB -0.893 31.719 32.600 0.021 0.000 1.292 142 M HN 0.709 nan 8.290 nan 0.000 0.415 143 E N -1.129 119.079 120.200 0.013 0.000 2.150 143 E HA -0.021 4.329 4.350 0.000 0.000 0.193 143 E C 1.393 177.995 176.600 0.004 0.000 0.985 143 E CA 1.367 57.772 56.400 0.009 0.000 0.814 143 E CB -1.056 28.651 29.700 0.011 0.000 0.752 143 E HN 0.445 nan 8.360 nan 0.000 0.466 144 S N 0.172 115.875 115.700 0.004 0.000 2.981 144 S HA 0.253 4.723 4.470 0.000 0.000 0.235 144 S C 1.219 175.814 174.600 -0.008 0.000 0.983 144 S CA 0.502 58.701 58.200 -0.001 0.000 1.051 144 S CB -0.587 62.615 63.200 0.002 0.000 0.814 144 S HN 0.683 nan 8.310 nan 0.000 0.518 145 G N 0.960 109.753 108.800 -0.011 0.000 2.493 145 G HA2 -0.159 3.801 3.960 0.000 0.000 0.206 145 G HA3 -0.159 3.801 3.960 0.000 0.000 0.206 145 G C 0.336 175.217 174.900 -0.032 0.000 1.109 145 G CA -0.302 44.784 45.100 -0.023 0.000 0.689 145 G HN 0.968 nan 8.290 nan 0.000 0.516 146 A N 0.824 123.630 122.820 -0.024 0.000 2.632 146 A HA 0.356 4.676 4.320 0.000 0.000 0.231 146 A C 1.242 178.814 177.584 -0.019 0.000 1.027 146 A CA 2.083 54.107 52.037 -0.023 0.000 0.759 146 A CB 0.079 19.085 19.000 0.011 0.000 0.939 146 A HN 1.008 nan 8.150 nan 0.000 0.505 147 K N 1.109 121.485 120.400 -0.039 0.000 2.354 147 K HA 0.295 4.615 4.320 0.000 0.000 0.194 147 K C 0.663 177.355 176.600 0.154 0.000 1.045 147 K CA 0.868 57.162 56.287 0.012 0.000 1.026 147 K CB 0.233 32.653 32.500 -0.133 0.000 0.866 147 K HN 0.987 nan 8.250 nan 0.000 0.530 148 G N -0.286 108.616 108.800 0.169 0.000 2.677 148 G HA2 0.687 4.647 3.960 0.000 0.000 0.291 148 G HA3 0.687 4.647 3.960 0.000 0.000 0.291 148 G C -1.870 173.110 174.900 0.133 0.000 1.435 148 G CA -0.483 44.735 45.100 0.196 0.000 0.826 148 G HN 0.154 nan 8.290 nan 0.000 0.491 149 A N 0.406 123.276 122.820 0.084 0.000 2.547 149 A HA 0.784 5.104 4.320 0.000 0.000 0.298 149 A C -1.118 176.444 177.584 -0.038 0.000 1.062 149 A CA -0.579 51.488 52.037 0.050 0.000 0.748 149 A CB 1.811 20.831 19.000 0.034 0.000 1.288 149 A HN 0.890 nan 8.150 nan 0.000 0.396 150 K N 1.752 122.119 120.400 -0.056 0.000 2.525 150 K HA 0.732 5.052 4.320 0.000 0.000 0.254 150 K C -2.081 174.414 176.600 -0.176 0.000 0.934 150 K CA -0.466 55.673 56.287 -0.247 0.000 0.802 150 K CB 2.446 34.680 32.500 -0.442 0.000 1.295 150 K HN 0.629 nan 8.250 nan 0.000 0.433 151 V N 5.246 125.011 119.914 -0.248 0.000 2.789 151 V HA 0.567 4.687 4.120 0.000 0.000 0.311 151 V C -0.969 175.002 176.094 -0.204 0.000 1.073 151 V CA -0.727 61.498 62.300 -0.125 0.000 0.921 151 V CB 2.052 33.835 31.823 -0.067 0.000 1.009 151 V HN 0.690 nan 8.190 nan 0.000 0.426 152 I N 4.961 125.485 120.570 -0.076 0.000 2.649 152 I HA 0.316 4.486 4.170 0.000 0.000 0.275 152 I C -0.233 175.907 176.117 0.040 0.000 1.153 152 I CA -0.452 60.809 61.300 -0.064 0.000 1.069 152 I CB 1.444 39.402 38.000 -0.070 0.000 1.227 152 I HN 0.230 nan 8.210 nan 0.000 0.505 153 V N 3.318 123.248 119.914 0.026 0.000 3.319 153 V HA 0.523 4.643 4.120 0.000 0.000 0.303 153 V C 0.752 176.892 176.094 0.077 0.000 1.094 153 V CA 0.028 62.359 62.300 0.051 0.000 1.106 153 V CB 1.412 33.251 31.823 0.026 0.000 1.099 153 V HN 0.914 nan 8.190 nan 0.000 0.476 154 S N -0.744 115.010 115.700 0.090 0.000 2.636 154 S HA 0.691 5.161 4.470 0.000 0.000 0.268 154 S C -0.138 174.519 174.600 0.096 0.000 1.159 154 S CA -0.358 57.899 58.200 0.095 0.000 0.815 154 S CB 1.055 64.323 63.200 0.112 0.000 1.130 154 S HN 2.316 nan 8.310 nan 0.000 0.471 155 G N 1.482 110.334 108.800 0.088 0.000 2.427 155 G HA2 -0.062 3.898 3.960 0.000 0.000 0.189 155 G HA3 -0.062 3.898 3.960 0.000 0.000 0.189 155 G C -0.027 174.940 174.900 0.112 0.000 0.418 155 G CA 0.394 45.550 45.100 0.092 0.000 0.950 155 G HN 1.145 nan 8.290 nan 0.000 0.372 156 R N -0.494 120.056 120.500 0.084 0.000 1.235 156 R HA -0.168 4.172 4.340 0.000 0.000 0.398 156 R C 0.136 176.480 176.300 0.072 0.000 1.356 156 R CA 1.175 57.312 56.100 0.062 0.000 1.398 156 R CB -0.382 29.990 30.300 0.120 0.000 3.821 156 R HN 0.790 nan 8.270 nan 0.000 0.466 157 I N 0.338 120.885 120.570 -0.039 0.000 2.656 157 I HA 0.294 4.464 4.170 0.000 0.000 0.292 157 I C 1.193 177.230 176.117 -0.134 0.000 1.144 157 I CA 0.180 61.467 61.300 -0.021 0.000 1.038 157 I CB 2.105 40.103 38.000 -0.002 0.000 1.244 157 I HN 0.945 nan 8.210 nan 0.000 0.420 158 G N 3.743 112.494 108.800 -0.082 0.000 2.186 158 G HA2 -0.203 3.757 3.960 0.000 0.000 0.266 158 G HA3 -0.203 3.757 3.960 0.000 0.000 0.266 158 G C 0.963 175.629 174.900 -0.390 0.000 0.982 158 G CA 0.633 45.661 45.100 -0.120 0.000 0.670 158 G HN 1.788 nan 8.290 nan 0.000 0.533 159 G N -1.552 106.655 108.800 -0.988 0.000 2.130 159 G HA2 0.239 4.199 3.960 0.000 0.000 0.216 159 G HA3 0.239 4.199 3.960 0.000 0.000 0.216 159 G C 0.667 175.177 174.900 -0.649 0.000 0.999 159 G CA 0.960 45.109 45.100 -1.585 0.000 0.686 159 G HN 2.270 nan 8.290 nan 0.000 0.515 160 A N 0.117 122.692 122.820 -0.408 0.000 2.540 160 A HA 0.469 4.789 4.320 0.000 0.000 0.264 160 A C 1.186 178.679 177.584 -0.152 0.000 1.080 160 A CA 1.394 53.311 52.037 -0.199 0.000 0.776 160 A CB 0.098 19.026 19.000 -0.120 0.000 1.011 160 A HN 0.810 nan 8.150 nan 0.000 0.514 161 E N 1.313 121.446 120.200 -0.113 0.000 2.510 161 E HA -0.123 4.227 4.350 0.000 0.000 0.202 161 E C 0.668 177.246 176.600 -0.036 0.000 1.072 161 E CA 0.860 57.224 56.400 -0.061 0.000 0.883 161 E CB -0.013 29.662 29.700 -0.042 0.000 0.818 161 E HN 0.673 nan 8.360 nan 0.000 0.548 162 Q N 0.414 120.188 119.800 -0.044 0.000 2.506 162 Q HA 0.426 4.766 4.340 0.000 0.000 0.242 162 Q C -1.113 174.879 176.000 -0.014 0.000 1.060 162 Q CA -0.470 55.319 55.803 -0.024 0.000 0.826 162 Q CB 0.643 29.366 28.738 -0.026 0.000 1.169 162 Q HN 0.173 nan 8.270 nan 0.000 0.521 163 A N 4.787 127.609 122.820 0.004 0.000 2.548 163 A HA 0.435 4.755 4.320 0.000 0.000 0.247 163 A C -0.300 177.297 177.584 0.022 0.000 1.067 163 A CA 0.287 52.338 52.037 0.022 0.000 0.757 163 A CB 0.122 19.142 19.000 0.032 0.000 0.996 163 A HN 0.833 nan 8.150 nan 0.000 0.504 164 R N 0.676 121.195 120.500 0.031 0.000 2.781 164 R HA 0.638 4.978 4.340 0.000 0.000 0.269 164 R C -1.347 174.984 176.300 0.051 0.000 1.025 164 R CA -0.753 55.367 56.100 0.033 0.000 0.914 164 R CB 2.193 32.505 30.300 0.020 0.000 1.236 164 R HN 0.559 nan 8.270 nan 0.000 0.465 165 T N 1.370 115.959 114.554 0.058 0.000 2.833 165 T HA 0.209 4.559 4.350 0.000 0.000 0.297 165 T C -1.181 173.579 174.700 0.100 0.000 1.015 165 T CA -0.459 61.690 62.100 0.082 0.000 0.963 165 T CB 1.244 70.168 68.868 0.093 0.000 0.955 165 T HN 0.344 nan 8.240 nan 0.000 0.449 166 E N 2.465 122.722 120.200 0.094 0.000 2.134 166 E HA 0.369 4.719 4.350 0.000 0.000 0.278 166 E C -0.596 176.091 176.600 0.144 0.000 0.959 166 E CA -0.674 55.793 56.400 0.112 0.000 0.783 166 E CB 0.559 30.297 29.700 0.063 0.000 1.095 166 E HN 0.503 nan 8.360 nan 0.000 0.399 167 W N 3.836 125.126 121.300 -0.018 0.000 1.645 167 W HA 0.443 5.103 4.660 0.000 0.000 0.351 167 W C -0.288 176.214 176.519 -0.028 0.000 1.568 167 W CA 1.069 58.397 57.345 -0.028 0.000 1.739 167 W CB 0.408 29.848 29.460 -0.033 0.000 1.441 167 W HN 0.642 nan 8.180 nan 0.000 0.759 168 A N 0.540 123.076 122.820 -0.472 0.000 1.338 168 A HA 0.508 4.828 4.320 0.000 0.000 0.355 168 A C -0.915 176.303 177.584 -0.610 0.000 0.351 168 A CA -0.370 51.440 52.037 -0.378 0.000 0.387 168 A CB -1.123 17.779 19.000 -0.165 0.000 1.868 168 A HN 1.799 nan 8.150 nan 0.000 0.382 169 A N 1.547 124.078 122.820 -0.480 0.000 2.806 169 A HA 1.008 5.328 4.320 0.000 0.000 0.310 169 A C -0.487 177.008 177.584 -0.149 0.000 1.169 169 A CA 0.594 52.409 52.037 -0.369 0.000 0.621 169 A CB 0.776 19.443 19.000 -0.554 0.000 1.412 169 A HN 2.054 nan 8.150 nan 0.000 0.576 170 Q N -3.617 116.137 119.800 -0.076 0.000 2.780 170 Q HA 0.434 4.774 4.340 0.000 0.000 0.339 170 Q C 0.892 176.911 176.000 0.032 0.000 0.746 170 Q CA 0.479 56.283 55.803 0.002 0.000 0.898 170 Q CB 0.351 29.093 28.738 0.006 0.000 1.293 170 Q HN 2.499 nan 8.270 nan 0.000 0.501 171 G N 1.047 109.876 108.800 0.048 0.000 3.609 171 G HA2 -0.390 3.570 3.960 0.000 0.000 0.370 171 G HA3 -0.390 3.570 3.960 0.000 0.000 0.370 171 G C -0.495 174.454 174.900 0.080 0.000 1.603 171 G CA 1.513 46.654 45.100 0.069 0.000 1.576 171 G HN 0.822 nan 8.290 nan 0.000 0.800 172 R N -2.635 117.923 120.500 0.096 0.000 3.971 172 R HA 0.463 4.803 4.340 0.000 0.000 0.243 172 R C -1.651 174.691 176.300 0.070 0.000 1.054 172 R CA -0.652 55.492 56.100 0.074 0.000 1.243 172 R CB 0.775 31.117 30.300 0.070 0.000 1.244 172 R HN 0.583 nan 8.270 nan 0.000 0.547 173 V N 2.661 122.584 119.914 0.015 0.000 2.361 173 V HA 0.297 4.417 4.120 0.000 0.000 0.252 173 V C -1.926 174.146 176.094 -0.037 0.000 0.986 173 V CA -1.233 61.076 62.300 0.015 0.000 1.033 173 V CB 1.051 32.888 31.823 0.024 0.000 1.282 173 V HN 0.680 nan 8.190 nan 0.000 0.514 174 P HA 0.226 nan 4.420 nan 0.000 0.275 174 P C 0.556 177.828 177.300 -0.047 0.000 1.276 174 P CA -0.046 62.973 63.100 -0.135 0.000 0.782 174 P CB 1.758 33.303 31.700 -0.258 0.000 0.851 175 L N 3.274 124.548 121.223 0.085 0.000 2.046 175 L HA -0.074 4.266 4.340 0.000 0.000 0.203 175 L C 2.156 179.139 176.870 0.188 0.000 1.111 175 L CA 1.355 56.280 54.840 0.141 0.000 0.769 175 L CB -2.136 40.004 42.059 0.134 0.000 0.914 175 L HN 0.419 nan 8.230 nan 0.000 0.448 176 H N -0.132 118.984 119.070 0.076 0.000 2.400 176 H HA -0.244 4.312 4.556 0.000 0.000 0.279 176 H C 1.258 176.685 175.328 0.165 0.000 1.139 176 H CA 2.030 58.144 56.048 0.110 0.000 1.126 176 H CB -0.689 29.094 29.762 0.035 0.000 1.352 176 H HN 0.266 nan 8.280 nan 0.000 0.468 177 T N 1.304 115.977 114.554 0.198 0.000 4.597 177 T HA 0.015 4.365 4.350 0.000 0.000 0.214 177 T C 0.222 174.976 174.700 0.090 0.000 0.868 177 T CA -0.464 61.697 62.100 0.102 0.000 1.157 177 T CB -1.236 67.632 68.868 0.000 0.000 1.378 177 T HN 0.198 nan 8.240 nan 0.000 1.011 178 L N 5.137 126.432 121.223 0.119 0.000 2.737 178 L HA 0.242 4.582 4.340 0.000 0.000 0.288 178 L C 0.996 177.807 176.870 -0.099 0.000 1.185 178 L CA 0.765 55.547 54.840 -0.098 0.000 1.127 178 L CB -0.763 41.068 42.059 -0.380 0.000 1.432 178 L HN 0.679 nan 8.230 nan 0.000 0.449 179 R N 3.033 123.507 120.500 -0.044 0.000 4.231 179 R HA -0.019 4.321 4.340 0.000 0.000 0.030 179 R C 1.391 177.725 176.300 0.057 0.000 0.817 179 R CA 0.547 56.640 56.100 -0.012 0.000 2.650 179 R CB -0.921 29.383 30.300 0.006 0.000 0.993 179 R HN 0.350 nan 8.270 nan 0.000 0.499 180 A N 2.794 125.683 122.820 0.115 0.000 2.183 180 A HA -0.259 4.061 4.320 0.000 0.000 0.224 180 A C 0.520 178.312 177.584 0.348 0.000 1.169 180 A CA 2.661 54.867 52.037 0.282 0.000 0.674 180 A CB -1.454 17.740 19.000 0.325 0.000 0.812 180 A HN 0.928 nan 8.150 nan 0.000 0.481 181 N N -4.210 114.613 118.700 0.205 0.000 4.433 181 N HA -0.065 4.675 4.740 0.000 0.000 0.336 181 N C -0.514 175.168 175.510 0.286 0.000 1.936 181 N CA 1.268 54.414 53.050 0.160 0.000 2.986 181 N CB -0.992 37.547 38.487 0.086 0.000 0.351 181 N HN 0.320 nan 8.380 nan 0.000 0.817 182 I N -0.027 120.666 120.570 0.205 0.000 2.412 182 I HA 0.646 4.816 4.170 0.000 0.000 0.300 182 I C -0.458 175.752 176.117 0.155 0.000 0.466 182 I CA 1.151 62.607 61.300 0.259 0.000 3.225 182 I CB -0.103 38.047 38.000 0.250 0.000 1.540 182 I HN 1.007 nan 8.210 nan 0.000 0.543 183 D N -1.660 118.822 120.400 0.137 0.000 3.085 183 D HA 0.148 4.788 4.640 0.000 0.000 0.268 183 D C -1.932 174.436 176.300 0.114 0.000 0.961 183 D CA -0.414 53.649 54.000 0.104 0.000 0.800 183 D CB 0.034 40.883 40.800 0.081 0.000 2.858 183 D HN 0.138 nan 8.370 nan 0.000 0.491 184 Y N 1.807 122.056 120.300 -0.085 0.000 2.889 184 Y HA 0.812 5.362 4.550 0.000 0.000 0.317 184 Y C -0.862 174.997 175.900 -0.069 0.000 1.414 184 Y CA 0.500 58.472 58.100 -0.212 0.000 1.091 184 Y CB 1.596 39.826 38.460 -0.382 0.000 1.358 184 Y HN 0.889 nan 8.280 nan 0.000 0.487 185 G N 0.906 109.006 108.800 -1.167 0.000 2.404 185 G HA2 0.442 4.402 3.960 0.000 0.000 0.298 185 G HA3 0.442 4.402 3.960 0.000 0.000 0.298 185 G C -2.722 171.675 174.900 -0.837 0.000 1.577 185 G CA -0.633 43.989 45.100 -0.797 0.000 0.847 185 G HN 0.774 nan 8.290 nan 0.000 0.598 186 F N 0.864 120.461 119.950 -0.588 0.000 2.613 186 F HA 0.891 5.418 4.527 0.000 0.000 0.310 186 F C -0.016 175.697 175.800 -0.146 0.000 1.085 186 F CA 0.286 58.114 58.000 -0.286 0.000 0.945 186 F CB 2.004 40.899 39.000 -0.175 0.000 1.298 186 F HN 1.196 nan 8.300 nan 0.000 0.455 187 A N 3.089 125.231 122.820 -1.130 0.000 4.015 187 A HA 0.920 5.240 4.320 0.000 0.000 0.233 187 A C -2.102 174.910 177.584 -0.954 0.000 0.909 187 A CA -0.434 51.149 52.037 -0.757 0.000 0.683 187 A CB 0.818 19.571 19.000 -0.412 0.000 1.540 187 A HN 0.882 nan 8.150 nan 0.000 0.809 188 L N -3.184 117.750 121.223 -0.482 0.000 2.619 188 L HA 0.866 5.206 4.340 0.000 0.000 0.239 188 L C -1.043 175.707 176.870 -0.199 0.000 1.118 188 L CA 0.581 55.228 54.840 -0.321 0.000 1.146 188 L CB 1.503 43.452 42.059 -0.184 0.000 1.596 188 L HN 1.850 nan 8.230 nan 0.000 0.408 189 A N 0.797 123.536 122.820 -0.135 0.000 1.558 189 A HA 0.377 4.697 4.320 0.000 0.000 0.243 189 A C -1.067 176.444 177.584 -0.121 0.000 1.426 189 A CA -0.626 51.342 52.037 -0.114 0.000 1.328 189 A CB -0.341 18.603 19.000 -0.094 0.000 0.887 189 A HN 0.442 nan 8.150 nan 0.000 0.636 190 R N 1.117 121.549 120.500 -0.113 0.000 2.446 190 R HA 0.393 4.733 4.340 0.000 0.000 0.314 190 R C 0.663 176.852 176.300 -0.186 0.000 1.003 190 R CA 1.109 57.136 56.100 -0.122 0.000 1.018 190 R CB 0.642 30.890 30.300 -0.086 0.000 0.945 190 R HN 0.614 nan 8.270 nan 0.000 0.419 191 T N 0.147 114.524 114.554 -0.295 0.000 2.940 191 T HA 0.158 4.508 4.350 0.000 0.000 0.288 191 T C 0.779 175.234 174.700 -0.408 0.000 1.033 191 T CA -0.862 60.935 62.100 -0.504 0.000 1.033 191 T CB 1.436 69.590 68.868 -1.189 0.000 1.079 191 T HN 0.563 nan 8.240 nan 0.000 0.496 192 T N 3.154 117.509 114.554 -0.332 0.000 3.496 192 T HA 0.084 4.434 4.350 0.000 0.000 0.253 192 T C 0.088 174.802 174.700 0.023 0.000 1.134 192 T CA 0.636 62.678 62.100 -0.096 0.000 0.993 192 T CB -0.968 67.904 68.868 0.008 0.000 1.018 192 T HN 0.802 nan 8.240 nan 0.000 0.571 193 Y N -2.481 117.824 120.300 0.010 0.000 2.922 193 Y HA 0.515 5.065 4.550 0.000 0.000 0.294 193 Y C 0.361 176.268 175.900 0.012 0.000 0.979 193 Y CA -0.917 57.189 58.100 0.010 0.000 1.228 193 Y CB 0.096 38.562 38.460 0.010 0.000 1.425 193 Y HN 0.106 nan 8.280 nan 0.000 0.588 194 G N 1.133 109.896 108.800 -0.061 0.000 2.897 194 G HA2 0.217 4.177 3.960 0.000 0.000 0.392 194 G HA3 0.217 4.177 3.960 0.000 0.000 0.392 194 G C -0.987 173.880 174.900 -0.054 0.000 1.263 194 G CA -0.605 44.502 45.100 0.012 0.000 1.185 194 G HN 0.367 nan 8.290 nan 0.000 0.573 195 V N 2.910 122.786 119.914 -0.063 0.000 2.752 195 V HA 0.377 4.497 4.120 0.000 0.000 0.306 195 V C 1.299 177.399 176.094 0.010 0.000 1.099 195 V CA 1.240 63.509 62.300 -0.052 0.000 1.240 195 V CB 0.291 32.098 31.823 -0.027 0.000 0.887 195 V HN 1.097 nan 8.190 nan 0.000 0.499 196 L N 2.790 124.018 121.223 0.009 0.000 2.332 196 L HA 1.154 5.494 4.340 0.000 0.000 0.242 196 L C -0.099 176.793 176.870 0.037 0.000 1.127 196 L CA -0.706 54.170 54.840 0.061 0.000 0.948 196 L CB 2.001 44.109 42.059 0.081 0.000 1.553 196 L HN 0.724 nan 8.230 nan 0.000 0.419 197 G N -0.735 108.109 108.800 0.073 0.000 2.649 197 G HA2 0.660 4.620 3.960 0.000 0.000 0.290 197 G HA3 0.660 4.620 3.960 0.000 0.000 0.290 197 G C -1.978 172.931 174.900 0.014 0.000 1.426 197 G CA -0.573 44.494 45.100 -0.055 0.000 0.794 197 G HN 0.549 nan 8.290 nan 0.000 0.483 198 V N -0.111 119.702 119.914 -0.168 0.000 3.049 198 V HA 0.542 4.662 4.120 0.000 0.000 0.309 198 V C -0.161 176.018 176.094 0.141 0.000 1.148 198 V CA -0.960 61.359 62.300 0.032 0.000 0.990 198 V CB 2.148 33.958 31.823 -0.022 0.000 1.039 198 V HN 0.823 nan 8.190 nan 0.000 0.430 199 K N 1.355 121.946 120.400 0.319 0.000 2.632 199 K HA 0.939 5.259 4.320 0.000 0.000 0.267 199 K C -0.561 176.238 176.600 0.332 0.000 1.028 199 K CA -0.439 56.157 56.287 0.514 0.000 1.045 199 K CB 1.466 34.420 32.500 0.758 0.000 1.400 199 K HN 0.944 nan 8.250 nan 0.000 0.522 200 A N 0.944 124.058 122.820 0.490 0.000 2.498 200 A HA 0.391 4.711 4.320 0.000 0.000 0.305 200 A C -1.985 175.889 177.584 0.484 0.000 1.031 200 A CA -0.796 51.449 52.037 0.345 0.000 0.998 200 A CB 0.069 19.134 19.000 0.107 0.000 1.429 200 A HN 0.469 nan 8.150 nan 0.000 0.387 201 Y N 0.683 121.064 120.300 0.135 0.000 2.528 201 Y HA 0.844 5.394 4.550 0.000 0.000 0.335 201 Y C 0.387 176.347 175.900 0.100 0.000 1.093 201 Y CA -1.802 56.385 58.100 0.145 0.000 1.134 201 Y CB 1.806 40.323 38.460 0.096 0.000 1.253 201 Y HN 0.539 nan 8.280 nan 0.000 0.478 202 I N 2.772 123.508 120.570 0.277 0.000 2.608 202 I HA 0.061 4.231 4.170 0.000 0.000 0.280 202 I C -1.010 175.247 176.117 0.232 0.000 1.186 202 I CA -0.422 60.997 61.300 0.199 0.000 1.081 202 I CB 1.041 39.110 38.000 0.115 0.000 1.272 202 I HN 0.380 nan 8.210 nan 0.000 0.460 203 F N 7.001 127.004 119.950 0.088 0.000 2.408 203 F HA 0.663 5.190 4.527 0.000 0.000 0.303 203 F C -0.186 175.642 175.800 0.048 0.000 1.268 203 F CA 0.285 58.327 58.000 0.070 0.000 1.218 203 F CB 0.613 39.653 39.000 0.067 0.000 1.283 203 F HN 0.284 nan 8.300 nan 0.000 0.545 204 L N -0.485 120.078 121.223 -1.101 0.000 2.912 204 L HA 0.323 4.663 4.340 0.000 0.000 0.233 204 L C 1.557 177.835 176.870 -0.986 0.000 1.105 204 L CA -0.263 54.114 54.840 -0.772 0.000 1.336 204 L CB -0.139 41.722 42.059 -0.330 0.000 1.612 204 L HN 0.566 nan 8.230 nan 0.000 0.441 205 G N -0.589 107.928 108.800 -0.472 0.000 2.469 205 G HA2 -0.113 3.847 3.960 0.000 0.000 0.219 205 G HA3 -0.113 3.847 3.960 0.000 0.000 0.219 205 G C 0.280 175.036 174.900 -0.240 0.000 1.150 205 G CA 1.339 46.261 45.100 -0.295 0.000 0.763 205 G HN 0.719 nan 8.290 nan 0.000 0.561 206 E N -2.970 117.121 120.200 -0.182 0.000 8.269 206 E HA -0.033 4.317 4.350 0.000 0.000 0.479 206 E C -0.215 176.429 176.600 0.075 0.000 1.009 206 E CA -0.065 56.401 56.400 0.110 0.000 1.890 206 E CB -0.781 29.117 29.700 0.331 0.000 0.983 206 E HN 1.095 nan 8.360 nan 0.000 0.262 207 V N 0.000 119.974 119.914 0.101 0.000 2.409 207 V HA 0.000 4.120 4.120 0.000 0.000 0.244 207 V CA 0.000 62.333 62.300 0.055 0.000 1.235 207 V CB 0.000 31.845 31.823 0.037 0.000 1.184 207 V HN 0.000 nan 8.190 nan 0.000 0.556