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 1t60_1_L DATA FIRST_RESID 6 DATA SEQUENCE LLVKHSQTDQ EPMcPVGMNK LWSGYSLLYF EGQEKAHNQD LGLAGScLAR DATA SEQUENCE FSTMPFLYcN PGDVcYYASR NDKSYWLSTT APLPMMPVAE EDIRPYISRc DATA SEQUENCE SVcEAPAVAI AVHSQDVSIP HcPAGWRSLW IGYSFLMHTA AGDEGGGQSL DATA SEQUENCE VSPGScLEDF RATPFIEcNG ARGTcHYYAN KYSFWLTTIP EQSFQGTPSA DATA SEQUENCE DTLKAGLIRT HISRcQVcMK N 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 6 L HA 0.000 nan 4.340 nan 0.000 0.249 6 L C 0.000 176.867 176.870 -0.005 0.000 1.165 6 L CA 0.000 54.832 54.840 -0.013 0.000 0.813 6 L CB 0.000 42.052 42.059 -0.012 0.000 0.961 7 L N 4.326 125.543 121.223 -0.010 0.000 2.275 7 L HA 0.701 5.041 4.340 -0.000 0.000 0.288 7 L C -0.642 176.227 176.870 -0.001 0.000 1.046 7 L CA -0.091 54.770 54.840 0.035 0.000 0.805 7 L CB 1.729 43.830 42.059 0.069 0.000 1.193 7 L HN 0.270 nan 8.230 nan 0.000 0.426 8 V N 5.411 125.351 119.914 0.043 0.000 2.398 8 V HA 0.504 4.624 4.120 -0.000 0.000 0.286 8 V C -0.103 175.984 176.094 -0.012 0.000 1.026 8 V CA -0.775 61.493 62.300 -0.053 0.000 0.868 8 V CB 1.450 33.249 31.823 -0.041 0.000 0.982 8 V HN 0.676 nan 8.190 nan 0.000 0.443 9 K N 3.445 123.727 120.400 -0.196 0.000 2.345 9 K HA 0.550 4.870 4.320 -0.000 0.000 0.255 9 K C -1.183 175.181 176.600 -0.394 0.000 0.934 9 K CA -0.811 55.321 56.287 -0.258 0.000 0.801 9 K CB 1.479 33.833 32.500 -0.245 0.000 1.137 9 K HN 0.714 nan 8.250 nan 0.000 0.424 10 H N 1.282 120.284 119.070 -0.113 0.000 2.511 10 H HA 0.060 4.616 4.556 -0.000 0.000 0.328 10 H C 0.921 176.186 175.328 -0.106 0.000 1.044 10 H CA -0.191 55.828 56.048 -0.050 0.000 1.212 10 H CB 2.023 31.803 29.762 0.029 0.000 1.428 10 H HN 0.774 nan 8.280 nan 0.000 0.483 11 S N 2.294 117.997 115.700 0.005 0.000 2.406 11 S HA -0.142 4.328 4.470 -0.000 0.000 0.228 11 S C 0.829 175.427 174.600 -0.002 0.000 1.020 11 S CA 0.639 58.816 58.200 -0.038 0.000 0.965 11 S CB 0.114 63.288 63.200 -0.044 0.000 0.798 11 S HN 0.782 nan 8.310 nan 0.000 0.488 12 Q N 0.816 120.648 119.800 0.053 0.000 2.489 12 Q HA -0.157 4.183 4.340 -0.000 0.000 0.259 12 Q C 0.023 176.040 176.000 0.027 0.000 0.934 12 Q CA 1.049 56.884 55.803 0.053 0.000 1.131 12 Q CB -2.460 26.298 28.738 0.033 0.000 1.472 12 Q HN 0.938 nan 8.270 nan 0.000 0.560 13 T N -4.239 110.324 114.554 0.014 0.000 2.804 13 T HA 0.447 4.797 4.350 -0.000 0.000 0.290 13 T C 0.116 174.808 174.700 -0.013 0.000 1.099 13 T CA -0.274 61.819 62.100 -0.011 0.000 1.011 13 T CB 1.361 70.213 68.868 -0.027 0.000 1.291 13 T HN 0.070 nan 8.240 nan 0.000 0.523 14 D N -0.651 119.729 120.400 -0.034 0.000 2.319 14 D HA 0.117 4.757 4.640 -0.000 0.000 0.230 14 D C 0.177 176.448 176.300 -0.048 0.000 1.094 14 D CA -0.114 53.863 54.000 -0.038 0.000 0.856 14 D CB 0.022 40.792 40.800 -0.051 0.000 0.915 14 D HN 0.364 nan 8.370 nan 0.000 0.517 15 Q N 0.666 120.437 119.800 -0.048 0.000 2.266 15 Q HA 0.293 4.633 4.340 -0.000 0.000 0.261 15 Q C -0.212 175.748 176.000 -0.065 0.000 0.985 15 Q CA -0.468 55.304 55.803 -0.053 0.000 0.873 15 Q CB 1.874 30.585 28.738 -0.044 0.000 1.306 15 Q HN 0.321 nan 8.270 nan 0.000 0.447 16 E N 2.548 122.704 120.200 -0.072 0.000 2.360 16 E HA 0.164 4.514 4.350 -0.000 0.000 0.269 16 E C -2.176 174.378 176.600 -0.077 0.000 1.022 16 E CA -1.507 54.843 56.400 -0.083 0.000 0.887 16 E CB 0.309 29.964 29.700 -0.074 0.000 0.990 16 E HN 0.173 nan 8.360 nan 0.000 0.426 17 P HA 0.064 nan 4.420 nan 0.000 0.276 17 P C -0.725 176.524 177.300 -0.085 0.000 1.235 17 P CA -0.033 63.005 63.100 -0.103 0.000 0.772 17 P CB 0.547 32.160 31.700 -0.144 0.000 0.871 18 M N 2.590 122.150 119.600 -0.067 0.000 2.162 18 M HA 0.117 4.597 4.480 -0.000 0.000 0.356 18 M C -0.085 176.192 176.300 -0.039 0.000 1.303 18 M CA -0.373 54.900 55.300 -0.045 0.000 1.116 18 M CB 0.088 32.670 32.600 -0.029 0.000 1.632 18 M HN 0.363 nan 8.290 nan 0.000 0.469 19 c N 6.262 124.841 118.600 -0.035 0.000 2.653 19 c HA 0.216 4.786 4.570 -0.000 0.000 0.421 19 c C -1.469 172.623 174.090 0.003 0.000 1.334 19 c CA -0.657 55.659 56.329 -0.022 0.000 1.885 19 c CB -0.405 42.087 42.510 -0.030 0.000 2.645 19 c HN 0.582 nan 8.230 nan 0.000 0.601 20 P HA 0.023 nan 4.420 nan 0.000 0.266 20 P C -0.130 177.183 177.300 0.021 0.000 1.193 20 P CA 0.085 63.209 63.100 0.039 0.000 0.770 20 P CB 0.321 32.061 31.700 0.066 0.000 0.836 21 V N 3.332 123.257 119.914 0.018 0.000 2.644 21 V HA 0.224 4.344 4.120 -0.000 0.000 0.305 21 V C 1.383 177.482 176.094 0.008 0.000 1.053 21 V CA 1.990 64.296 62.300 0.010 0.000 1.186 21 V CB -0.524 31.305 31.823 0.010 0.000 0.895 21 V HN 0.988 nan 8.190 nan 0.000 0.490 22 G N 4.984 113.787 108.800 0.004 0.000 2.176 22 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.232 22 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.232 22 G C 0.001 174.901 174.900 0.000 0.000 0.986 22 G CA 0.273 45.374 45.100 0.001 0.000 0.643 22 G HN 0.816 nan 8.290 nan 0.000 0.522 23 M N 1.749 121.349 119.600 0.002 0.000 2.046 23 M HA 0.319 4.798 4.480 -0.000 0.000 0.309 23 M C -0.439 175.857 176.300 -0.006 0.000 0.935 23 M CA -0.671 54.628 55.300 -0.002 0.000 0.915 23 M CB 1.132 33.733 32.600 0.001 0.000 1.474 23 M HN 0.033 nan 8.290 nan 0.000 0.415 24 N N 3.278 121.977 118.700 -0.003 0.000 2.454 24 N HA 0.055 4.795 4.740 -0.000 0.000 0.260 24 N C -0.416 175.088 175.510 -0.009 0.000 1.218 24 N CA 0.329 53.380 53.050 0.001 0.000 0.904 24 N CB 1.053 39.547 38.487 0.012 0.000 1.065 24 N HN 0.519 nan 8.380 nan 0.000 0.462 25 K N 2.521 122.915 120.400 -0.010 0.000 2.312 25 K HA 0.093 4.413 4.320 -0.000 0.000 0.287 25 K C 0.662 177.272 176.600 0.016 0.000 1.062 25 K CA -0.448 55.821 56.287 -0.030 0.000 0.934 25 K CB 0.528 33.011 32.500 -0.028 0.000 1.027 25 K HN 0.308 nan 8.250 nan 0.000 0.478 26 L N 4.454 125.675 121.223 -0.003 0.000 2.209 26 L HA 0.181 4.521 4.340 -0.000 0.000 0.207 26 L C -0.076 177.017 176.870 0.373 0.000 1.094 26 L CA 0.778 55.719 54.840 0.168 0.000 0.790 26 L CB -0.516 41.665 42.059 0.204 0.000 0.932 26 L HN 0.847 nan 8.230 nan 0.000 0.447 27 W N -4.590 116.724 121.300 0.023 0.000 3.138 27 W HA 0.573 5.233 4.660 -0.000 0.000 0.332 27 W C -1.338 175.188 176.519 0.011 0.000 1.090 27 W CA -1.110 56.250 57.345 0.025 0.000 1.091 27 W CB -0.018 29.469 29.460 0.044 0.000 1.445 27 W HN -0.388 nan 8.180 nan 0.000 0.559 28 S N 0.519 116.380 115.700 0.268 0.000 2.638 28 S HA 0.969 5.438 4.470 -0.000 0.000 0.302 28 S C -0.093 174.665 174.600 0.262 0.000 1.096 28 S CA -0.016 58.245 58.200 0.103 0.000 0.953 28 S CB 1.736 64.942 63.200 0.010 0.000 1.107 28 S HN 1.293 nan 8.310 nan 0.000 0.503 29 G N 0.230 109.085 108.800 0.092 0.000 2.529 29 G HA2 0.522 4.481 3.960 -0.000 0.000 0.238 29 G HA3 0.522 4.481 3.960 -0.000 0.000 0.238 29 G C -2.316 172.472 174.900 -0.187 0.000 1.207 29 G CA -0.480 44.679 45.100 0.099 0.000 0.928 29 G HN 0.502 nan 8.290 nan 0.000 0.495 30 Y N 0.490 121.013 120.300 0.372 0.000 2.429 30 Y HA 0.595 5.145 4.550 -0.000 0.000 0.342 30 Y C 0.547 176.816 175.900 0.615 0.000 1.004 30 Y CA -0.769 57.579 58.100 0.413 0.000 1.075 30 Y CB 2.400 41.064 38.460 0.340 0.000 1.214 30 Y HN 0.270 nan 8.280 nan 0.000 0.455 31 S N 3.650 119.775 115.700 0.709 0.000 2.503 31 S HA 0.134 4.604 4.470 -0.000 0.000 0.317 31 S C -0.469 174.506 174.600 0.625 0.000 1.162 31 S CA -0.324 58.265 58.200 0.648 0.000 1.124 31 S CB -0.544 62.937 63.200 0.469 0.000 1.207 31 S HN 0.433 nan 8.310 nan 0.000 0.538 32 L N 5.202 126.665 121.223 0.400 0.000 2.281 32 L HA 0.391 4.731 4.340 -0.000 0.000 0.285 32 L C 0.492 177.284 176.870 -0.129 0.000 1.074 32 L CA 0.010 54.795 54.840 -0.092 0.000 0.817 32 L CB 0.795 42.689 42.059 -0.274 0.000 1.168 32 L HN 0.523 nan 8.230 nan 0.000 0.434 33 L N 6.068 127.193 121.223 -0.163 0.000 2.185 33 L HA 0.344 4.684 4.340 -0.000 0.000 0.198 33 L C -0.497 176.357 176.870 -0.027 0.000 1.079 33 L CA 0.913 55.709 54.840 -0.074 0.000 0.780 33 L CB -0.097 41.945 42.059 -0.029 0.000 0.955 33 L HN 0.773 nan 8.230 nan 0.000 0.462 34 Y N -4.474 115.647 120.300 -0.298 0.000 2.702 34 Y HA 0.576 5.126 4.550 -0.000 0.000 0.336 34 Y C -1.480 174.397 175.900 -0.037 0.000 1.203 34 Y CA -2.343 55.584 58.100 -0.289 0.000 1.072 34 Y CB -0.026 38.322 38.460 -0.185 0.000 1.327 34 Y HN -0.178 nan 8.280 nan 0.000 0.456 35 F N 1.153 121.128 119.950 0.041 0.000 2.483 35 F HA 0.667 5.194 4.527 -0.000 0.000 0.329 35 F C -0.204 175.663 175.800 0.113 0.000 1.064 35 F CA -1.540 56.453 58.000 -0.011 0.000 0.986 35 F CB 2.074 40.881 39.000 -0.321 0.000 1.218 35 F HN 0.683 nan 8.300 nan 0.000 0.484 36 E N 0.397 120.819 120.200 0.370 0.000 2.316 36 E HA 0.561 4.911 4.350 -0.000 0.000 0.254 36 E C -0.938 175.821 176.600 0.266 0.000 0.902 36 E CA -0.370 56.215 56.400 0.308 0.000 0.801 36 E CB 1.266 31.181 29.700 0.358 0.000 1.270 36 E HN 0.804 nan 8.360 nan 0.000 0.414 37 G N 2.943 111.823 108.800 0.135 0.000 2.470 37 G HA2 0.270 4.229 3.960 -0.000 0.000 0.320 37 G HA3 0.270 4.229 3.960 -0.000 0.000 0.320 37 G C -0.291 174.619 174.900 0.017 0.000 1.245 37 G CA -0.365 44.800 45.100 0.110 0.000 0.935 37 G HN 0.478 nan 8.290 nan 0.000 0.476 38 Q N 0.560 120.346 119.800 -0.024 0.000 2.475 38 Q HA -0.182 4.157 4.340 -0.000 0.000 0.280 38 Q C 0.396 176.392 176.000 -0.007 0.000 1.234 38 Q CA 1.239 57.007 55.803 -0.058 0.000 0.873 38 Q CB -1.284 27.388 28.738 -0.110 0.000 1.256 38 Q HN 1.065 nan 8.270 nan 0.000 0.475 39 E N -1.377 118.845 120.200 0.036 0.000 2.403 39 E HA -0.229 4.121 4.350 -0.000 0.000 0.241 39 E C -0.267 176.368 176.600 0.059 0.000 1.201 39 E CA 1.721 58.159 56.400 0.063 0.000 0.721 39 E CB -0.574 29.150 29.700 0.040 0.000 1.245 39 E HN 0.390 nan 8.360 nan 0.000 0.392 40 K N -0.048 120.390 120.400 0.063 0.000 2.502 40 K HA 0.710 5.030 4.320 -0.000 0.000 0.254 40 K C -0.754 175.905 176.600 0.097 0.000 0.947 40 K CA -0.215 56.100 56.287 0.047 0.000 0.834 40 K CB 1.329 33.835 32.500 0.010 0.000 1.112 40 K HN 0.101 nan 8.250 nan 0.000 0.427 41 A N 3.373 126.250 122.820 0.094 0.000 2.388 41 A HA 0.393 4.713 4.320 -0.000 0.000 0.257 41 A C -1.012 176.640 177.584 0.113 0.000 1.095 41 A CA -0.068 52.066 52.037 0.162 0.000 0.791 41 A CB 0.068 19.050 19.000 -0.029 0.000 1.029 41 A HN 0.839 nan 8.150 nan 0.000 0.489 42 H N 2.162 121.272 119.070 0.067 0.000 2.906 42 H HA 0.355 4.911 4.556 -0.000 0.000 0.324 42 H C -0.621 174.674 175.328 -0.055 0.000 0.973 42 H CA -0.610 55.418 56.048 -0.033 0.000 1.321 42 H CB 0.378 30.116 29.762 -0.041 0.000 1.535 42 H HN 0.739 nan 8.280 nan 0.000 0.518 43 N N 3.328 121.693 118.700 -0.558 0.000 2.476 43 N HA 0.199 4.939 4.740 -0.000 0.000 0.275 43 N C -0.662 174.511 175.510 -0.561 0.000 1.190 43 N CA -0.671 52.108 53.050 -0.452 0.000 0.977 43 N CB 1.326 39.615 38.487 -0.329 0.000 1.200 43 N HN 0.562 nan 8.380 nan 0.000 0.515 44 Q N 0.854 120.447 119.800 -0.345 0.000 2.337 44 Q HA 0.178 4.518 4.340 -0.000 0.000 0.266 44 Q C -1.031 174.899 176.000 -0.117 0.000 1.023 44 Q CA -0.557 55.105 55.803 -0.234 0.000 0.829 44 Q CB 1.856 30.476 28.738 -0.197 0.000 1.306 44 Q HN 0.503 nan 8.270 nan 0.000 0.449 45 D N 2.741 123.105 120.400 -0.061 0.000 2.382 45 D HA 0.016 4.656 4.640 -0.000 0.000 0.259 45 D C 0.945 177.283 176.300 0.064 0.000 1.224 45 D CA 0.100 54.093 54.000 -0.011 0.000 0.894 45 D CB 0.834 41.638 40.800 0.006 0.000 1.127 45 D HN 0.540 nan 8.370 nan 0.000 0.487 46 L N 3.265 124.537 121.223 0.082 0.000 2.447 46 L HA -0.082 4.258 4.340 -0.000 0.000 0.225 46 L C 2.143 179.199 176.870 0.310 0.000 1.148 46 L CA 1.085 56.031 54.840 0.178 0.000 0.808 46 L CB -0.065 42.054 42.059 0.099 0.000 0.928 46 L HN 0.500 nan 8.230 nan 0.000 0.448 47 G N -0.825 108.100 108.800 0.208 0.000 3.088 47 G HA2 0.248 4.208 3.960 -0.000 0.000 0.217 47 G HA3 0.248 4.208 3.960 -0.000 0.000 0.217 47 G C 0.576 175.562 174.900 0.143 0.000 1.159 47 G CA -0.275 44.945 45.100 0.200 0.000 0.760 47 G HN 0.091 nan 8.290 nan 0.000 0.550 48 L N -0.180 121.121 121.223 0.130 0.000 2.334 48 L HA 0.510 4.850 4.340 -0.000 0.000 0.272 48 L C 1.715 178.655 176.870 0.115 0.000 1.020 48 L CA -0.931 53.970 54.840 0.101 0.000 0.812 48 L CB 1.866 43.975 42.059 0.084 0.000 1.264 48 L HN 0.029 nan 8.230 nan 0.000 0.439 49 A N 1.845 124.727 122.820 0.102 0.000 2.024 49 A HA -0.111 4.209 4.320 -0.000 0.000 0.220 49 A C 1.980 179.732 177.584 0.281 0.000 1.164 49 A CA 1.792 53.910 52.037 0.135 0.000 0.643 49 A CB -0.889 18.206 19.000 0.159 0.000 0.806 49 A HN 1.015 nan 8.150 nan 0.000 0.451 50 G N -0.181 108.748 108.800 0.215 0.000 2.498 50 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.219 50 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.219 50 G C 1.612 176.611 174.900 0.164 0.000 1.119 50 G CA 1.339 46.553 45.100 0.190 0.000 0.766 50 G HN 0.877 nan 8.290 nan 0.000 0.552 51 S N -1.866 113.946 115.700 0.185 0.000 2.593 51 S HA 0.118 4.588 4.470 -0.000 0.000 0.217 51 S C 0.760 175.577 174.600 0.363 0.000 0.966 51 S CA -0.139 58.187 58.200 0.210 0.000 0.914 51 S CB -0.216 63.132 63.200 0.246 0.000 0.776 51 S HN 0.170 nan 8.310 nan 0.000 0.523 52 c N 2.485 121.304 118.600 0.364 0.000 2.317 52 c HA 0.669 5.239 4.570 -0.000 0.000 0.306 52 c C -0.398 174.049 174.090 0.595 0.000 1.087 52 c CA -1.120 55.463 56.329 0.424 0.000 1.529 52 c CB -1.033 41.595 42.510 0.197 0.000 1.880 52 c HN 0.617 nan 8.230 nan 0.000 0.417 53 L N 5.687 127.256 121.223 0.576 0.000 2.260 53 L HA 0.490 4.830 4.340 -0.000 0.000 0.289 53 L C 1.311 178.527 176.870 0.576 0.000 1.057 53 L CA 0.474 55.643 54.840 0.548 0.000 0.811 53 L CB 1.184 43.606 42.059 0.605 0.000 1.184 53 L HN 0.784 nan 8.230 nan 0.000 0.429 54 A N 5.906 128.959 122.820 0.387 0.000 1.908 54 A HA -0.067 4.253 4.320 -0.000 0.000 0.218 54 A C 1.047 178.889 177.584 0.430 0.000 1.181 54 A CA 1.260 53.498 52.037 0.334 0.000 0.627 54 A CB -0.217 18.814 19.000 0.051 0.000 0.818 54 A HN 0.690 nan 8.150 nan 0.000 0.445 55 R N -1.461 119.250 120.500 0.351 0.000 2.343 55 R HA 0.496 4.836 4.340 -0.000 0.000 0.320 55 R C -1.171 175.269 176.300 0.232 0.000 0.956 55 R CA -0.577 55.693 56.100 0.282 0.000 0.836 55 R CB 1.348 31.743 30.300 0.157 0.000 1.151 55 R HN 0.358 nan 8.270 nan 0.000 0.450 56 F N 1.603 121.420 119.950 -0.222 0.000 2.380 56 F HA 0.455 4.982 4.527 -0.000 0.000 0.325 56 F C 0.041 175.702 175.800 -0.231 0.000 1.136 56 F CA 0.340 58.054 58.000 -0.476 0.000 1.171 56 F CB 1.432 39.633 39.000 -1.333 0.000 1.230 56 F HN 0.422 nan 8.300 nan 0.000 0.554 57 S N 1.499 116.477 115.700 -1.202 0.000 2.580 57 S HA 0.201 4.671 4.470 -0.000 0.000 0.281 57 S C 0.295 174.379 174.600 -0.860 0.000 1.129 57 S CA -0.110 57.676 58.200 -0.691 0.000 0.862 57 S CB 0.792 63.881 63.200 -0.184 0.000 1.090 57 S HN 0.954 nan 8.310 nan 0.000 0.451 58 T N 0.823 115.110 114.554 -0.446 0.000 3.007 58 T HA 0.104 4.453 4.350 -0.000 0.000 0.270 58 T C 0.658 175.255 174.700 -0.171 0.000 1.107 58 T CA 0.929 62.905 62.100 -0.207 0.000 1.118 58 T CB -0.229 68.601 68.868 -0.064 0.000 0.889 58 T HN 0.415 nan 8.240 nan 0.000 0.506 59 M N 2.646 122.108 119.600 -0.230 0.000 1.949 59 M HA 0.394 4.874 4.480 -0.000 0.000 0.234 59 M C -2.619 173.546 176.300 -0.224 0.000 0.855 59 M CA -3.171 51.897 55.300 -0.385 0.000 0.800 59 M CB 1.891 34.173 32.600 -0.530 0.000 1.697 59 M HN -0.215 nan 8.290 nan 0.000 0.357 60 P HA 0.113 nan 4.420 nan 0.000 0.245 60 P C -0.493 176.839 177.300 0.053 0.000 1.212 60 P CA 0.505 63.615 63.100 0.017 0.000 0.774 60 P CB -0.378 31.445 31.700 0.204 0.000 0.999 61 F N 0.121 119.989 119.950 -0.136 0.000 2.664 61 F HA 0.742 5.269 4.527 -0.000 0.000 0.329 61 F C -1.065 174.822 175.800 0.146 0.000 1.090 61 F CA -1.955 56.006 58.000 -0.066 0.000 0.978 61 F CB 0.516 39.346 39.000 -0.283 0.000 1.378 61 F HN -0.280 nan 8.300 nan 0.000 0.495 62 L N 0.251 121.706 121.223 0.387 0.000 2.403 62 L HA 0.860 5.200 4.340 -0.000 0.000 0.253 62 L C -1.436 175.675 176.870 0.402 0.000 1.045 62 L CA -1.423 53.621 54.840 0.340 0.000 0.845 62 L CB 1.582 43.809 42.059 0.280 0.000 1.447 62 L HN 0.929 nan 8.230 nan 0.000 0.411 63 Y N -1.579 118.855 120.300 0.224 0.000 2.581 63 Y HA 0.923 5.473 4.550 -0.000 0.000 0.345 63 Y C -1.150 174.840 175.900 0.149 0.000 1.036 63 Y CA -1.493 56.717 58.100 0.185 0.000 1.042 63 Y CB 1.553 40.128 38.460 0.192 0.000 1.289 63 Y HN 0.903 nan 8.280 nan 0.000 0.471 64 c N 2.311 121.058 118.600 0.246 0.000 2.889 64 c HA 0.718 5.288 4.570 -0.000 0.000 0.307 64 c C -0.850 173.388 174.090 0.246 0.000 1.251 64 c CA -0.885 55.505 56.329 0.102 0.000 1.593 64 c CB 1.350 43.888 42.510 0.048 0.000 2.104 64 c HN 1.003 nan 8.230 nan 0.000 0.476 65 N N -0.186 118.614 118.700 0.168 0.000 2.381 65 N HA 0.577 5.317 4.740 -0.000 0.000 0.294 65 N C -2.472 173.092 175.510 0.089 0.000 1.216 65 N CA -1.541 51.612 53.050 0.172 0.000 0.803 65 N CB 0.364 38.981 38.487 0.217 0.000 1.372 65 N HN 0.176 nan 8.380 nan 0.000 0.500 66 P HA -0.084 nan 4.420 nan 0.000 0.218 66 P C 1.058 178.376 177.300 0.031 0.000 1.150 66 P CA 1.636 64.763 63.100 0.045 0.000 0.841 66 P CB -0.133 31.591 31.700 0.041 0.000 0.784 67 G N -0.920 107.901 108.800 0.035 0.000 3.028 67 G HA2 -0.141 3.818 3.960 -0.000 0.000 0.205 67 G HA3 -0.141 3.818 3.960 -0.000 0.000 0.205 67 G C -0.115 174.782 174.900 -0.005 0.000 1.182 67 G CA 0.126 45.236 45.100 0.017 0.000 0.860 67 G HN 0.144 nan 8.290 nan 0.000 0.507 68 D N -1.423 118.973 120.400 -0.007 0.000 2.699 68 D HA -0.149 4.490 4.640 -0.000 0.000 0.239 68 D C -0.221 176.041 176.300 -0.063 0.000 1.136 68 D CA 0.696 54.679 54.000 -0.027 0.000 0.668 68 D CB -1.250 39.536 40.800 -0.024 0.000 1.060 68 D HN 0.213 nan 8.370 nan 0.000 0.429 69 V N 0.227 120.090 119.914 -0.085 0.000 2.638 69 V HA 0.525 4.645 4.120 -0.000 0.000 0.306 69 V C 0.332 176.275 176.094 -0.253 0.000 1.052 69 V CA -0.719 61.467 62.300 -0.190 0.000 0.885 69 V CB 2.404 34.101 31.823 -0.210 0.000 0.999 69 V HN 0.345 nan 8.190 nan 0.000 0.424 70 c N 3.969 122.363 118.600 -0.343 0.000 2.561 70 c HA 0.769 5.339 4.570 -0.000 0.000 0.319 70 c C -0.965 172.816 174.090 -0.516 0.000 1.198 70 c CA -1.091 55.032 56.329 -0.343 0.000 1.665 70 c CB 1.302 43.711 42.510 -0.168 0.000 2.258 70 c HN 0.770 nan 8.230 nan 0.000 0.493 71 Y N 0.627 120.670 120.300 -0.428 0.000 2.350 71 Y HA 0.484 5.034 4.550 -0.000 0.000 0.338 71 Y C -0.419 175.369 175.900 -0.186 0.000 0.961 71 Y CA -0.496 57.399 58.100 -0.341 0.000 1.100 71 Y CB 1.091 39.248 38.460 -0.506 0.000 1.179 71 Y HN 0.735 nan 8.280 nan 0.000 0.454 72 Y N 2.271 122.558 120.300 -0.021 0.000 2.328 72 Y HA 0.555 5.105 4.550 -0.000 0.000 0.336 72 Y C 0.517 176.387 175.900 -0.050 0.000 0.960 72 Y CA -0.737 57.330 58.100 -0.055 0.000 1.134 72 Y CB 1.329 39.746 38.460 -0.072 0.000 1.166 72 Y HN 0.830 nan 8.280 nan 0.000 0.464 73 A N 3.618 125.917 122.820 -0.868 0.000 2.748 73 A HA -0.252 4.068 4.320 -0.000 0.000 0.297 73 A C 0.557 177.954 177.584 -0.311 0.000 1.508 73 A CA 1.492 53.111 52.037 -0.697 0.000 0.799 73 A CB -2.112 16.331 19.000 -0.928 0.000 1.011 73 A HN 0.683 nan 8.150 nan 0.000 0.500 74 S N -1.832 113.767 115.700 -0.168 0.000 2.664 74 S HA 0.395 4.865 4.470 -0.000 0.000 0.245 74 S C 0.694 175.220 174.600 -0.124 0.000 1.019 74 S CA 0.383 58.529 58.200 -0.089 0.000 0.996 74 S CB 0.333 63.566 63.200 0.053 0.000 0.878 74 S HN 0.797 nan 8.310 nan 0.000 0.493 75 R N 1.054 121.493 120.500 -0.101 0.000 2.867 75 R HA 0.403 4.743 4.340 -0.000 0.000 0.094 75 R C -0.823 175.432 176.300 -0.074 0.000 0.651 75 R CA -0.370 55.683 56.100 -0.078 0.000 0.468 75 R CB 0.250 30.547 30.300 -0.006 0.000 0.402 75 R HN 0.121 nan 8.270 nan 0.000 0.328 76 N N 0.287 118.956 118.700 -0.052 0.000 2.466 76 N HA 0.165 4.905 4.740 -0.000 0.000 0.272 76 N C -1.520 173.974 175.510 -0.027 0.000 1.455 76 N CA -0.177 52.844 53.050 -0.049 0.000 0.875 76 N CB 0.711 39.174 38.487 -0.039 0.000 1.372 76 N HN 0.235 nan 8.380 nan 0.000 0.492 77 D N 1.148 121.531 120.400 -0.028 0.000 2.423 77 D HA 0.343 4.983 4.640 -0.000 0.000 0.255 77 D C 0.201 176.502 176.300 0.001 0.000 1.174 77 D CA 0.414 54.438 54.000 0.041 0.000 1.008 77 D CB 1.191 42.067 40.800 0.126 0.000 1.101 77 D HN 0.164 nan 8.370 nan 0.000 0.516 78 K N -0.861 119.606 120.400 0.110 0.000 2.318 78 K HA 0.701 5.021 4.320 -0.000 0.000 0.265 78 K C -1.099 175.588 176.600 0.146 0.000 1.055 78 K CA -1.004 55.301 56.287 0.030 0.000 0.896 78 K CB 1.649 34.114 32.500 -0.059 0.000 1.479 78 K HN 0.420 nan 8.250 nan 0.000 0.449 79 S N -0.211 115.494 115.700 0.009 0.000 2.536 79 S HA 0.572 5.042 4.470 -0.000 0.000 0.271 79 S C -1.637 172.854 174.600 -0.182 0.000 1.134 79 S CA -0.837 57.417 58.200 0.091 0.000 0.897 79 S CB 0.626 63.970 63.200 0.240 0.000 1.094 79 S HN 0.535 nan 8.310 nan 0.000 0.473 80 Y N 0.382 120.463 120.300 -0.366 0.000 2.409 80 Y HA 0.716 5.266 4.550 -0.000 0.000 0.343 80 Y C -1.007 174.703 175.900 -0.316 0.000 0.973 80 Y CA -0.480 57.471 58.100 -0.249 0.000 1.064 80 Y CB 1.660 39.770 38.460 -0.583 0.000 1.207 80 Y HN 0.804 nan 8.280 nan 0.000 0.452 81 W N 2.901 124.389 121.300 0.313 0.000 3.033 81 W HA 0.631 5.291 4.660 -0.000 0.000 0.336 81 W C -1.306 175.387 176.519 0.290 0.000 1.173 81 W CA -0.994 56.527 57.345 0.294 0.000 1.185 81 W CB 0.927 30.596 29.460 0.349 0.000 1.425 81 W HN 0.209 nan 8.180 nan 0.000 0.536 82 L N 2.984 124.472 121.223 0.441 0.000 2.456 82 L HA 0.247 4.586 4.340 -0.000 0.000 0.272 82 L C 0.909 177.974 176.870 0.325 0.000 1.189 82 L CA 0.361 55.387 54.840 0.310 0.000 0.846 82 L CB 0.379 42.527 42.059 0.149 0.000 1.111 82 L HN 0.628 nan 8.230 nan 0.000 0.475 83 S N 0.468 116.333 115.700 0.275 0.000 2.739 83 S HA 0.700 5.170 4.470 -0.000 0.000 0.306 83 S C -0.112 174.594 174.600 0.176 0.000 1.115 83 S CA -0.423 57.933 58.200 0.259 0.000 0.985 83 S CB 1.939 65.350 63.200 0.351 0.000 1.133 83 S HN 0.679 nan 8.310 nan 0.000 0.541 84 T N -2.125 112.518 114.554 0.148 0.000 2.920 84 T HA 0.450 4.800 4.350 -0.000 0.000 0.292 84 T C 1.145 175.865 174.700 0.033 0.000 1.093 84 T CA 0.195 62.328 62.100 0.054 0.000 0.944 84 T CB 0.009 68.868 68.868 -0.016 0.000 1.605 84 T HN 0.932 nan 8.240 nan 0.000 0.590 85 T N -1.944 112.592 114.554 -0.029 0.000 3.144 85 T HA 0.494 4.844 4.350 -0.000 0.000 0.249 85 T C 0.918 175.569 174.700 -0.081 0.000 1.089 85 T CA -0.102 61.969 62.100 -0.048 0.000 0.989 85 T CB -0.808 68.029 68.868 -0.053 0.000 0.992 85 T HN 0.949 nan 8.240 nan 0.000 0.540 86 A N 4.150 126.879 122.820 -0.152 0.000 2.567 86 A HA 0.394 4.714 4.320 -0.000 0.000 0.240 86 A C -1.368 176.173 177.584 -0.072 0.000 1.053 86 A CA -1.075 50.785 52.037 -0.296 0.000 0.755 86 A CB -0.334 18.105 19.000 -0.935 0.000 0.978 86 A HN 0.434 nan 8.150 nan 0.000 0.507 87 P HA -0.066 nan 4.420 nan 0.000 0.267 87 P C -0.281 177.116 177.300 0.161 0.000 1.195 87 P CA -0.218 62.903 63.100 0.036 0.000 0.773 87 P CB 0.411 32.123 31.700 0.020 0.000 0.837 88 L N 4.389 125.626 121.223 0.024 0.000 2.530 88 L HA 0.145 4.485 4.340 -0.000 0.000 0.273 88 L C -1.321 175.605 176.870 0.092 0.000 1.141 88 L CA -1.145 53.689 54.840 -0.010 0.000 0.905 88 L CB -0.330 41.637 42.059 -0.153 0.000 1.202 88 L HN 0.393 nan 8.230 nan 0.000 0.473 89 P HA 0.036 nan 4.420 nan 0.000 0.270 89 P C 0.539 177.919 177.300 0.133 0.000 1.223 89 P CA -0.499 62.683 63.100 0.137 0.000 0.785 89 P CB 0.851 32.595 31.700 0.073 0.000 0.923 90 M N 0.229 119.868 119.600 0.065 0.000 2.562 90 M HA 0.104 4.584 4.480 -0.000 0.000 0.257 90 M C 0.993 177.289 176.300 -0.008 0.000 1.099 90 M CA 1.246 56.570 55.300 0.041 0.000 1.099 90 M CB -0.907 31.700 32.600 0.011 0.000 1.427 90 M HN 0.518 nan 8.290 nan 0.000 0.489 91 M N -2.748 116.783 119.600 -0.115 0.000 2.956 91 M HA 0.451 4.931 4.480 -0.000 0.000 0.272 91 M C -2.922 173.027 176.300 -0.584 0.000 1.132 91 M CA -1.663 53.374 55.300 -0.438 0.000 0.805 91 M CB 0.793 33.249 32.600 -0.240 0.000 1.639 91 M HN -0.362 nan 8.290 nan 0.000 0.520 92 P HA 0.055 nan 4.420 nan 0.000 0.261 92 P C -0.622 176.538 177.300 -0.233 0.000 1.158 92 P CA -0.121 62.710 63.100 -0.450 0.000 0.758 92 P CB 0.135 31.660 31.700 -0.292 0.000 0.763 93 V N 0.765 120.563 119.914 -0.194 0.000 2.481 93 V HA 0.811 4.931 4.120 -0.000 0.000 0.286 93 V C 0.028 176.068 176.094 -0.090 0.000 1.042 93 V CA -1.027 61.195 62.300 -0.129 0.000 0.928 93 V CB 1.138 32.866 31.823 -0.159 0.000 0.986 93 V HN 0.593 nan 8.190 nan 0.000 0.462 94 A N 2.630 125.417 122.820 -0.054 0.000 2.337 94 A HA 0.771 5.090 4.320 -0.000 0.000 0.331 94 A C 0.394 177.965 177.584 -0.021 0.000 1.137 94 A CA -0.116 51.899 52.037 -0.037 0.000 0.807 94 A CB 0.723 19.701 19.000 -0.036 0.000 1.250 94 A HN 1.151 nan 8.150 nan 0.000 0.468 95 E N -0.180 120.013 120.200 -0.012 0.000 3.484 95 E HA -0.307 4.043 4.350 -0.000 0.000 0.416 95 E C 0.776 177.361 176.600 -0.024 0.000 1.593 95 E CA 1.607 58.002 56.400 -0.007 0.000 1.570 95 E CB -0.744 28.952 29.700 -0.006 0.000 1.551 95 E HN 0.751 nan 8.360 nan 0.000 0.437 96 E N 0.744 120.931 120.200 -0.021 0.000 2.219 96 E HA -0.177 4.173 4.350 -0.000 0.000 0.198 96 E C 1.487 178.076 176.600 -0.019 0.000 0.998 96 E CA 1.258 57.642 56.400 -0.027 0.000 0.818 96 E CB -0.346 29.344 29.700 -0.016 0.000 0.741 96 E HN 0.316 nan 8.360 nan 0.000 0.477 97 D N 0.048 120.448 120.400 0.000 0.000 2.350 97 D HA -0.065 4.575 4.640 -0.000 0.000 0.216 97 D C 1.876 178.231 176.300 0.091 0.000 0.968 97 D CA 0.342 54.368 54.000 0.043 0.000 0.894 97 D CB 0.043 40.867 40.800 0.040 0.000 0.909 97 D HN 0.301 nan 8.370 nan 0.000 0.520 98 I N 0.369 120.944 120.570 0.007 0.000 2.406 98 I HA -0.161 4.009 4.170 -0.000 0.000 0.249 98 I C 2.519 178.594 176.117 -0.070 0.000 1.122 98 I CA 0.225 61.510 61.300 -0.026 0.000 1.431 98 I CB -0.034 37.881 38.000 -0.142 0.000 1.087 98 I HN -0.146 nan 8.210 nan 0.000 0.424 99 R N 1.797 122.209 120.500 -0.145 0.000 2.159 99 R HA -0.211 4.129 4.340 -0.000 0.000 0.249 99 R C -0.684 175.559 176.300 -0.095 0.000 1.136 99 R CA 2.312 58.313 56.100 -0.166 0.000 0.951 99 R CB -1.532 28.707 30.300 -0.101 0.000 0.876 99 R HN 0.205 nan 8.270 nan 0.000 0.440 100 P HA -0.108 nan 4.420 nan 0.000 0.225 100 P C 0.237 177.387 177.300 -0.250 0.000 1.148 100 P CA 1.222 64.217 63.100 -0.175 0.000 0.779 100 P CB -0.011 31.536 31.700 -0.255 0.000 0.780 101 Y N -1.633 118.633 120.300 -0.057 0.000 2.503 101 Y HA 0.105 4.655 4.550 -0.000 0.000 0.278 101 Y C 0.981 176.878 175.900 -0.006 0.000 1.111 101 Y CA -0.237 57.856 58.100 -0.012 0.000 1.270 101 Y CB -0.193 38.258 38.460 -0.016 0.000 1.063 101 Y HN -0.173 nan 8.280 nan 0.000 0.548 102 I N -0.133 120.467 120.570 0.050 0.000 2.371 102 I HA 0.061 4.231 4.170 -0.000 0.000 0.290 102 I C 0.609 176.805 176.117 0.132 0.000 1.028 102 I CA -0.660 60.676 61.300 0.061 0.000 1.345 102 I CB 0.990 38.869 38.000 -0.201 0.000 1.407 102 I HN -0.166 nan 8.210 nan 0.000 0.501 103 S N 6.515 122.338 115.700 0.206 0.000 2.572 103 S HA 0.352 4.822 4.470 -0.000 0.000 0.279 103 S C 0.258 174.969 174.600 0.184 0.000 1.341 103 S CA -0.506 57.801 58.200 0.179 0.000 1.043 103 S CB 0.256 63.583 63.200 0.211 0.000 0.887 103 S HN 0.386 nan 8.310 nan 0.000 0.516 104 R N 1.548 122.092 120.500 0.075 0.000 2.643 104 R HA 0.655 4.995 4.340 -0.000 0.000 0.272 104 R C -0.189 176.121 176.300 0.017 0.000 0.995 104 R CA -0.602 55.478 56.100 -0.032 0.000 1.032 104 R CB 0.458 30.682 30.300 -0.127 0.000 1.126 104 R HN 0.876 nan 8.270 nan 0.000 0.505 105 c N -2.079 116.491 118.600 -0.050 0.000 3.241 105 c HA 0.850 5.420 4.570 -0.000 0.000 0.312 105 c C -0.473 173.509 174.090 -0.180 0.000 1.350 105 c CA -0.857 55.381 56.329 -0.152 0.000 1.415 105 c CB 1.917 44.298 42.510 -0.215 0.000 1.770 105 c HN 0.656 nan 8.230 nan 0.000 0.466 106 S N 0.208 115.753 115.700 -0.258 0.000 2.547 106 S HA 0.703 5.173 4.470 -0.000 0.000 0.281 106 S C -0.986 173.394 174.600 -0.367 0.000 1.118 106 S CA -0.469 57.570 58.200 -0.269 0.000 0.947 106 S CB 1.759 64.850 63.200 -0.181 0.000 1.053 106 S HN 0.819 nan 8.310 nan 0.000 0.482 107 V N 2.489 122.065 119.914 -0.563 0.000 2.350 107 V HA 0.403 4.522 4.120 -0.000 0.000 0.276 107 V C -0.337 175.522 176.094 -0.392 0.000 1.028 107 V CA -0.534 61.390 62.300 -0.627 0.000 0.860 107 V CB 0.584 31.606 31.823 -1.334 0.000 0.990 107 V HN 1.059 nan 8.190 nan 0.000 0.453 108 c N 3.612 122.078 118.600 -0.223 0.000 2.417 108 c HA 0.484 5.054 4.570 -0.000 0.000 0.324 108 c C 0.401 174.446 174.090 -0.075 0.000 1.240 108 c CA -1.083 55.174 56.329 -0.119 0.000 1.632 108 c CB 0.870 43.341 42.510 -0.064 0.000 2.241 108 c HN 0.895 nan 8.230 nan 0.000 0.499 109 E N 1.584 121.758 120.200 -0.044 0.000 2.166 109 E HA 0.463 4.813 4.350 -0.000 0.000 0.279 109 E C -0.023 176.571 176.600 -0.011 0.000 1.095 109 E CA -0.020 56.370 56.400 -0.017 0.000 0.888 109 E CB 0.487 30.188 29.700 0.001 0.000 1.041 109 E HN 0.852 nan 8.360 nan 0.000 0.414 110 A N 5.276 128.091 122.820 -0.008 0.000 2.294 110 A HA 0.465 4.785 4.320 -0.000 0.000 0.330 110 A C -1.508 176.068 177.584 -0.014 0.000 1.133 110 A CA -1.141 50.892 52.037 -0.007 0.000 0.836 110 A CB 0.581 19.581 19.000 -0.001 0.000 1.190 110 A HN 0.670 nan 8.150 nan 0.000 0.492 111 P HA 0.140 nan 4.420 nan 0.000 0.218 111 P C 0.459 177.727 177.300 -0.054 0.000 1.152 111 P CA 1.627 64.705 63.100 -0.036 0.000 0.826 111 P CB 0.298 31.972 31.700 -0.043 0.000 0.790 112 A N -0.718 122.062 122.820 -0.066 0.000 2.504 112 A HA 0.559 4.879 4.320 -0.000 0.000 0.285 112 A C -0.736 176.810 177.584 -0.062 0.000 1.261 112 A CA -0.579 51.400 52.037 -0.096 0.000 0.741 112 A CB 0.997 19.886 19.000 -0.185 0.000 1.327 112 A HN -0.156 nan 8.150 nan 0.000 0.441 113 V N 0.394 120.268 119.914 -0.066 0.000 2.775 113 V HA 0.499 4.619 4.120 -0.000 0.000 0.299 113 V C 0.701 176.863 176.094 0.112 0.000 1.062 113 V CA 0.385 62.704 62.300 0.031 0.000 1.063 113 V CB 0.979 32.854 31.823 0.085 0.000 0.994 113 V HN 1.236 nan 8.190 nan 0.000 0.483 114 A N 6.142 129.041 122.820 0.132 0.000 2.331 114 A HA 0.900 5.220 4.320 -0.000 0.000 0.320 114 A C -0.546 177.106 177.584 0.114 0.000 1.138 114 A CA -0.602 51.516 52.037 0.134 0.000 0.790 114 A CB 0.872 19.890 19.000 0.030 0.000 1.206 114 A HN 0.932 nan 8.150 nan 0.000 0.470 115 I N -1.320 119.294 120.570 0.073 0.000 3.239 115 I HA 0.971 5.140 4.170 -0.000 0.000 0.314 115 I C -0.190 175.827 176.117 -0.165 0.000 1.126 115 I CA -1.313 59.951 61.300 -0.061 0.000 0.973 115 I CB 2.306 40.191 38.000 -0.191 0.000 1.252 115 I HN 0.669 nan 8.210 nan 0.000 0.463 116 A N 2.154 124.877 122.820 -0.163 0.000 2.374 116 A HA 0.866 5.186 4.320 -0.000 0.000 0.317 116 A C -0.690 176.727 177.584 -0.279 0.000 1.094 116 A CA -0.558 51.335 52.037 -0.239 0.000 0.765 116 A CB 1.731 20.646 19.000 -0.143 0.000 1.268 116 A HN 1.184 nan 8.150 nan 0.000 0.438 117 V N -0.335 119.339 119.914 -0.400 0.000 2.876 117 V HA 0.738 4.858 4.120 -0.000 0.000 0.312 117 V C -0.832 174.980 176.094 -0.470 0.000 1.085 117 V CA -0.716 61.399 62.300 -0.309 0.000 0.945 117 V CB 1.731 33.418 31.823 -0.227 0.000 1.017 117 V HN 0.910 nan 8.190 nan 0.000 0.428 118 H N 2.439 121.491 119.070 -0.031 0.000 2.637 118 H HA 0.471 5.027 4.556 -0.000 0.000 0.363 118 H C 0.467 175.792 175.328 -0.005 0.000 1.131 118 H CA 0.084 56.133 56.048 0.003 0.000 1.183 118 H CB 2.482 32.262 29.762 0.031 0.000 1.637 118 H HN 0.876 nan 8.280 nan 0.000 0.531 119 S N 1.361 117.122 115.700 0.101 0.000 2.492 119 S HA -0.066 4.404 4.470 -0.000 0.000 0.218 119 S C 0.553 175.187 174.600 0.056 0.000 1.016 119 S CA -0.063 58.167 58.200 0.049 0.000 0.916 119 S CB 0.171 63.378 63.200 0.013 0.000 0.791 119 S HN 0.728 nan 8.310 nan 0.000 0.513 120 Q N 1.173 121.027 119.800 0.089 0.000 2.475 120 Q HA -0.167 4.173 4.340 -0.000 0.000 0.280 120 Q C -0.753 175.271 176.000 0.040 0.000 1.234 120 Q CA 1.120 56.965 55.803 0.070 0.000 0.873 120 Q CB -1.686 27.080 28.738 0.046 0.000 1.256 120 Q HN 0.780 nan 8.270 nan 0.000 0.475 121 D N -1.901 118.519 120.400 0.034 0.000 2.599 121 D HA 0.211 4.851 4.640 -0.000 0.000 0.252 121 D C 0.565 176.862 176.300 -0.005 0.000 1.232 121 D CA -0.397 53.606 54.000 0.005 0.000 0.819 121 D CB 1.889 42.686 40.800 -0.005 0.000 1.401 121 D HN -0.102 nan 8.370 nan 0.000 0.429 122 V N 0.728 120.626 119.914 -0.027 0.000 2.626 122 V HA -0.099 4.021 4.120 -0.000 0.000 0.252 122 V C 1.141 177.216 176.094 -0.031 0.000 1.067 122 V CA 1.377 63.656 62.300 -0.035 0.000 1.081 122 V CB -0.537 31.253 31.823 -0.055 0.000 0.686 122 V HN 0.529 nan 8.190 nan 0.000 0.468 123 S N 0.447 116.130 115.700 -0.029 0.000 2.545 123 S HA 0.523 4.993 4.470 -0.000 0.000 0.275 123 S C -0.304 174.280 174.600 -0.027 0.000 1.299 123 S CA -0.568 57.614 58.200 -0.029 0.000 1.048 123 S CB 0.824 64.002 63.200 -0.036 0.000 0.938 123 S HN 0.254 nan 8.310 nan 0.000 0.496 124 I N 4.533 125.090 120.570 -0.021 0.000 2.598 124 I HA 0.173 4.343 4.170 -0.000 0.000 0.284 124 I C -1.627 174.496 176.117 0.011 0.000 1.140 124 I CA -1.623 59.667 61.300 -0.016 0.000 1.420 124 I CB 0.192 38.187 38.000 -0.008 0.000 1.387 124 I HN 0.501 nan 8.210 nan 0.000 0.553 125 P HA 0.131 nan 4.420 nan 0.000 0.275 125 P C -0.642 176.705 177.300 0.079 0.000 1.227 125 P CA -0.040 63.059 63.100 -0.001 0.000 0.781 125 P CB 0.542 32.218 31.700 -0.039 0.000 0.906 126 H N 0.214 119.246 119.070 -0.064 0.000 2.607 126 H HA 0.140 4.696 4.556 -0.000 0.000 0.367 126 H C 0.401 175.677 175.328 -0.087 0.000 1.181 126 H CA -0.692 55.321 56.048 -0.059 0.000 1.402 126 H CB 0.786 30.526 29.762 -0.038 0.000 1.474 126 H HN 0.451 nan 8.280 nan 0.000 0.596 127 c N 3.109 121.714 118.600 0.008 0.000 2.656 127 c HA 0.120 4.689 4.570 -0.000 0.000 0.391 127 c C -1.527 172.529 174.090 -0.057 0.000 1.300 127 c CA -1.049 55.242 56.329 -0.063 0.000 2.302 127 c CB -0.082 42.422 42.510 -0.010 0.000 2.655 127 c HN 0.646 nan 8.230 nan 0.000 0.656 128 P HA 0.212 nan 4.420 nan 0.000 0.270 128 P C -0.774 176.579 177.300 0.088 0.000 1.223 128 P CA 0.090 63.081 63.100 -0.182 0.000 0.785 128 P CB 0.343 31.695 31.700 -0.580 0.000 0.923 129 A N 1.866 124.758 122.820 0.119 0.000 2.548 129 A HA 0.408 4.728 4.320 -0.000 0.000 0.247 129 A C 1.438 179.193 177.584 0.285 0.000 1.067 129 A CA 0.808 52.942 52.037 0.161 0.000 0.757 129 A CB -1.489 17.574 19.000 0.105 0.000 0.996 129 A HN 0.880 nan 8.150 nan 0.000 0.504 130 G N 0.817 109.740 108.800 0.206 0.000 2.175 130 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.244 130 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.244 130 G C -0.279 174.657 174.900 0.061 0.000 0.982 130 G CA 0.254 45.425 45.100 0.118 0.000 0.641 130 G HN 0.810 nan 8.290 nan 0.000 0.527 131 W N 0.622 121.901 121.300 -0.034 0.000 2.706 131 W HA 0.800 5.460 4.660 -0.000 0.000 0.346 131 W C 0.507 176.991 176.519 -0.058 0.000 1.071 131 W CA -1.125 56.192 57.345 -0.047 0.000 1.206 131 W CB 0.979 30.407 29.460 -0.053 0.000 1.413 131 W HN 0.267 nan 8.180 nan 0.000 0.542 132 R N 1.408 121.999 120.500 0.152 0.000 2.664 132 R HA 0.657 4.997 4.340 -0.000 0.000 0.286 132 R C -0.246 176.080 176.300 0.044 0.000 0.967 132 R CA -0.581 55.556 56.100 0.060 0.000 0.933 132 R CB 1.916 32.224 30.300 0.014 0.000 1.146 132 R HN 0.450 nan 8.270 nan 0.000 0.468 133 S N 2.764 118.465 115.700 0.001 0.000 2.548 133 S HA 0.196 4.666 4.470 -0.000 0.000 0.277 133 S C 0.904 175.497 174.600 -0.012 0.000 1.315 133 S CA -0.573 57.609 58.200 -0.030 0.000 1.050 133 S CB 0.583 63.761 63.200 -0.036 0.000 0.918 133 S HN 0.678 nan 8.310 nan 0.000 0.497 134 L N 2.919 124.105 121.223 -0.061 0.000 2.500 134 L HA 0.426 4.766 4.340 -0.000 0.000 0.219 134 L C -0.126 176.902 176.870 0.263 0.000 1.057 134 L CA -0.154 54.715 54.840 0.048 0.000 0.854 134 L CB 0.220 42.242 42.059 -0.063 0.000 1.078 134 L HN 0.891 nan 8.230 nan 0.000 0.480 135 W N 0.037 121.351 121.300 0.023 0.000 3.079 135 W HA 0.482 5.142 4.660 -0.000 0.000 0.329 135 W C -1.857 174.670 176.519 0.013 0.000 1.181 135 W CA -1.536 55.823 57.345 0.023 0.000 1.160 135 W CB 0.127 29.610 29.460 0.039 0.000 1.423 135 W HN -0.175 nan 8.180 nan 0.000 0.566 136 I N 1.204 121.977 120.570 0.337 0.000 3.023 136 I HA 1.054 5.224 4.170 -0.000 0.000 0.312 136 I C 0.157 176.451 176.117 0.295 0.000 1.056 136 I CA -0.437 60.969 61.300 0.177 0.000 1.033 136 I CB 1.174 39.203 38.000 0.048 0.000 1.233 136 I HN 1.268 nan 8.210 nan 0.000 0.462 137 G N 2.235 111.110 108.800 0.125 0.000 2.450 137 G HA2 0.449 4.409 3.960 -0.000 0.000 0.273 137 G HA3 0.449 4.409 3.960 -0.000 0.000 0.273 137 G C -2.312 172.531 174.900 -0.096 0.000 1.221 137 G CA -0.566 44.626 45.100 0.152 0.000 0.900 137 G HN 0.614 nan 8.290 nan 0.000 0.483 138 Y N 0.253 120.791 120.300 0.397 0.000 2.509 138 Y HA 0.597 5.147 4.550 -0.000 0.000 0.341 138 Y C 0.565 176.883 175.900 0.697 0.000 1.038 138 Y CA -0.741 57.644 58.100 0.475 0.000 1.089 138 Y CB 2.452 41.156 38.460 0.407 0.000 1.241 138 Y HN 0.296 nan 8.280 nan 0.000 0.468 139 S N 3.156 119.346 115.700 0.816 0.000 2.686 139 S HA 0.085 4.555 4.470 -0.000 0.000 0.324 139 S C -0.774 174.247 174.600 0.702 0.000 1.172 139 S CA -0.267 58.359 58.200 0.711 0.000 1.127 139 S CB -0.915 62.592 63.200 0.511 0.000 1.338 139 S HN 0.403 nan 8.310 nan 0.000 0.547 140 F N 4.746 124.823 119.950 0.211 0.000 2.404 140 F HA 0.352 4.879 4.527 -0.000 0.000 0.359 140 F C 0.462 176.119 175.800 -0.239 0.000 1.134 140 F CA -1.370 56.362 58.000 -0.447 0.000 1.160 140 F CB 0.360 39.077 39.000 -0.471 0.000 1.186 140 F HN 0.392 nan 8.300 nan 0.000 0.526 141 L N 6.890 127.861 121.223 -0.420 0.000 2.185 141 L HA 0.340 4.680 4.340 -0.000 0.000 0.198 141 L C 0.254 176.781 176.870 -0.571 0.000 1.079 141 L CA 1.407 56.011 54.840 -0.393 0.000 0.780 141 L CB -0.207 41.745 42.059 -0.179 0.000 0.955 141 L HN 0.679 nan 8.230 nan 0.000 0.462 142 M N -2.353 116.913 119.600 -0.557 0.000 3.213 142 M HA 0.440 4.920 4.480 -0.000 0.000 0.278 142 M C -1.592 174.564 176.300 -0.240 0.000 1.332 142 M CA -0.827 54.135 55.300 -0.564 0.000 0.810 142 M CB 2.296 34.536 32.600 -0.601 0.000 1.676 142 M HN 0.182 nan 8.290 nan 0.000 0.463 143 H N -1.287 117.631 119.070 -0.253 0.000 3.042 143 H HA 0.771 5.327 4.556 -0.000 0.000 0.346 143 H C -2.065 173.243 175.328 -0.033 0.000 1.294 143 H CA -0.321 55.745 56.048 0.031 0.000 1.141 143 H CB 1.749 31.350 29.762 -0.269 0.000 1.872 143 H HN 1.016 nan 8.280 nan 0.000 0.541 144 T N -1.269 113.505 114.554 0.366 0.000 2.894 144 T HA 0.821 5.170 4.350 -0.000 0.000 0.309 144 T C -0.336 174.611 174.700 0.412 0.000 1.208 144 T CA -0.013 62.235 62.100 0.247 0.000 1.016 144 T CB 2.267 71.311 68.868 0.292 0.000 1.192 144 T HN 1.077 nan 8.240 nan 0.000 0.491 145 A N 1.595 124.600 122.820 0.308 0.000 2.686 145 A HA 0.980 5.300 4.320 -0.000 0.000 0.178 145 A C 0.631 178.369 177.584 0.257 0.000 1.076 145 A CA -0.144 52.119 52.037 0.377 0.000 1.681 145 A CB -0.320 19.017 19.000 0.562 0.000 2.250 145 A HN 1.850 nan 8.150 nan 0.000 0.846 146 A N -0.036 122.966 122.820 0.304 0.000 2.567 146 A HA 0.492 4.812 4.320 -0.000 0.000 0.240 146 A C 1.585 179.251 177.584 0.136 0.000 1.053 146 A CA 1.272 53.424 52.037 0.191 0.000 0.755 146 A CB -1.313 17.819 19.000 0.221 0.000 0.978 146 A HN 2.696 nan 8.150 nan 0.000 0.507 147 G N 2.443 111.295 108.800 0.085 0.000 2.611 147 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.301 147 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.301 147 G C 0.245 175.189 174.900 0.073 0.000 1.233 147 G CA 0.973 46.113 45.100 0.066 0.000 0.993 147 G HN 1.735 nan 8.290 nan 0.000 0.553 148 D N 0.551 120.981 120.400 0.050 0.000 2.593 148 D HA 0.317 4.957 4.640 -0.000 0.000 0.241 148 D C 0.246 176.539 176.300 -0.012 0.000 1.257 148 D CA -0.075 53.945 54.000 0.033 0.000 0.828 148 D CB 0.236 41.045 40.800 0.016 0.000 1.049 148 D HN 0.402 nan 8.370 nan 0.000 0.490 149 E N 0.320 120.526 120.200 0.010 0.000 2.319 149 E HA 0.651 5.001 4.350 -0.000 0.000 0.268 149 E C 0.720 177.236 176.600 -0.140 0.000 1.050 149 E CA -0.269 56.107 56.400 -0.041 0.000 0.878 149 E CB 1.774 31.515 29.700 0.069 0.000 1.066 149 E HN 0.364 nan 8.360 nan 0.000 0.406 150 G N -0.512 108.035 108.800 -0.422 0.000 2.512 150 G HA2 0.495 4.455 3.960 -0.000 0.000 0.181 150 G HA3 0.495 4.455 3.960 -0.000 0.000 0.181 150 G C -0.388 173.851 174.900 -1.102 0.000 1.173 150 G CA 0.144 44.760 45.100 -0.807 0.000 0.988 150 G HN 0.788 nan 8.290 nan 0.000 0.485 151 G N -2.179 105.770 108.800 -1.418 0.000 2.341 151 G HA2 0.817 4.777 3.960 -0.000 0.000 0.299 151 G HA3 0.817 4.777 3.960 -0.000 0.000 0.299 151 G C -0.416 173.820 174.900 -1.107 0.000 1.274 151 G CA 0.798 45.257 45.100 -1.070 0.000 0.853 151 G HN 2.158 nan 8.290 nan 0.000 0.493 152 G N -1.509 106.906 108.800 -0.643 0.000 2.608 152 G HA2 0.602 4.562 3.960 -0.000 0.000 0.291 152 G HA3 0.602 4.562 3.960 -0.000 0.000 0.291 152 G C -1.693 172.994 174.900 -0.354 0.000 1.425 152 G CA -0.454 44.330 45.100 -0.527 0.000 0.787 152 G HN 0.526 nan 8.290 nan 0.000 0.484 153 Q N -0.235 119.354 119.800 -0.353 0.000 2.248 153 Q HA 0.614 4.954 4.340 -0.000 0.000 0.263 153 Q C -0.182 175.722 176.000 -0.159 0.000 1.007 153 Q CA -0.819 54.856 55.803 -0.215 0.000 0.877 153 Q CB 1.771 30.399 28.738 -0.184 0.000 1.315 153 Q HN 0.524 nan 8.270 nan 0.000 0.454 154 S N 0.999 116.650 115.700 -0.082 0.000 2.465 154 S HA 0.215 4.685 4.470 -0.000 0.000 0.279 154 S C 1.141 175.736 174.600 -0.010 0.000 1.201 154 S CA -0.438 57.729 58.200 -0.055 0.000 1.053 154 S CB 0.061 63.246 63.200 -0.025 0.000 0.953 154 S HN 0.582 nan 8.310 nan 0.000 0.488 155 L N 4.875 126.076 121.223 -0.037 0.000 2.353 155 L HA -0.001 4.339 4.340 -0.000 0.000 0.220 155 L C 2.055 179.041 176.870 0.194 0.000 1.133 155 L CA 0.548 55.396 54.840 0.014 0.000 0.798 155 L CB -0.288 41.676 42.059 -0.159 0.000 0.922 155 L HN 0.629 nan 8.230 nan 0.000 0.445 156 V N -1.838 118.125 119.914 0.081 0.000 3.650 156 V HA 0.084 4.204 4.120 -0.000 0.000 0.271 156 V C 1.149 177.268 176.094 0.042 0.000 1.281 156 V CA 0.092 62.421 62.300 0.048 0.000 1.120 156 V CB 0.618 32.444 31.823 0.005 0.000 0.856 156 V HN 0.325 nan 8.190 nan 0.000 0.443 157 S N 0.162 115.905 115.700 0.071 0.000 2.562 157 S HA 0.373 4.843 4.470 -0.000 0.000 0.275 157 S C -1.367 173.299 174.600 0.111 0.000 1.281 157 S CA -1.018 57.228 58.200 0.077 0.000 1.045 157 S CB 1.506 64.750 63.200 0.075 0.000 0.962 157 S HN 0.223 nan 8.310 nan 0.000 0.503 158 P HA 0.002 nan 4.420 nan 0.000 0.221 158 P C 1.332 178.827 177.300 0.324 0.000 1.145 158 P CA 0.970 64.164 63.100 0.157 0.000 0.795 158 P CB -0.128 31.672 31.700 0.167 0.000 0.775 159 G N -0.253 108.713 108.800 0.276 0.000 2.559 159 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.216 159 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.216 159 G C 1.384 176.462 174.900 0.296 0.000 1.126 159 G CA 0.916 46.192 45.100 0.294 0.000 0.778 159 G HN 0.416 nan 8.290 nan 0.000 0.543 160 S N -1.986 113.878 115.700 0.272 0.000 2.575 160 S HA 0.151 4.621 4.470 -0.000 0.000 0.215 160 S C 0.659 175.537 174.600 0.462 0.000 0.966 160 S CA -0.205 58.170 58.200 0.292 0.000 0.911 160 S CB -0.110 63.223 63.200 0.221 0.000 0.780 160 S HN 0.159 nan 8.310 nan 0.000 0.514 161 c N 2.720 121.588 118.600 0.447 0.000 2.409 161 c HA 0.605 5.175 4.570 -0.000 0.000 0.297 161 c C -0.332 174.114 174.090 0.594 0.000 1.083 161 c CA -1.137 55.481 56.329 0.482 0.000 1.515 161 c CB -1.331 41.345 42.510 0.276 0.000 1.869 161 c HN 0.611 nan 8.230 nan 0.000 0.413 162 L N 5.283 126.840 121.223 0.556 0.000 2.312 162 L HA 0.362 4.702 4.340 -0.000 0.000 0.281 162 L C 1.378 178.520 176.870 0.452 0.000 1.070 162 L CA -0.032 55.072 54.840 0.439 0.000 0.805 162 L CB 1.198 43.465 42.059 0.347 0.000 1.174 162 L HN 0.656 nan 8.230 nan 0.000 0.434 163 E N 0.721 121.075 120.200 0.257 0.000 2.106 163 E HA -0.108 4.242 4.350 -0.000 0.000 0.192 163 E C -0.384 176.406 176.600 0.316 0.000 0.984 163 E CA 0.889 57.428 56.400 0.231 0.000 0.806 163 E CB 0.226 29.925 29.700 -0.003 0.000 0.750 163 E HN 0.568 nan 8.360 nan 0.000 0.458 164 D N -0.007 120.529 120.400 0.227 0.000 2.303 164 D HA 0.142 4.782 4.640 -0.000 0.000 0.236 164 D C -0.990 175.367 176.300 0.094 0.000 1.068 164 D CA -0.440 53.652 54.000 0.154 0.000 0.830 164 D CB 0.607 41.439 40.800 0.053 0.000 1.109 164 D HN -0.066 nan 8.370 nan 0.000 0.496 165 F N 3.678 123.468 119.950 -0.266 0.000 2.456 165 F HA 0.320 4.847 4.527 -0.000 0.000 0.358 165 F C -0.055 175.540 175.800 -0.341 0.000 1.095 165 F CA -0.011 57.633 58.000 -0.594 0.000 1.216 165 F CB 0.456 38.693 39.000 -1.272 0.000 1.125 165 F HN 0.020 nan 8.300 nan 0.000 0.549 166 R N 5.093 124.834 120.500 -1.265 0.000 2.538 166 R HA 0.402 4.742 4.340 -0.000 0.000 0.292 166 R C 0.352 176.124 176.300 -0.881 0.000 1.008 166 R CA -0.173 55.441 56.100 -0.809 0.000 0.896 166 R CB 1.431 31.565 30.300 -0.276 0.000 1.187 166 R HN 0.813 nan 8.270 nan 0.000 0.440 167 A N 1.539 123.977 122.820 -0.637 0.000 1.972 167 A HA -0.055 4.265 4.320 -0.000 0.000 0.219 167 A C 0.501 178.091 177.584 0.011 0.000 1.169 167 A CA 1.403 53.315 52.037 -0.209 0.000 0.635 167 A CB 0.113 19.085 19.000 -0.047 0.000 0.810 167 A HN 0.551 nan 8.150 nan 0.000 0.446 168 T N 0.569 115.085 114.554 -0.064 0.000 3.226 168 T HA 0.364 4.714 4.350 -0.000 0.000 0.378 168 T C -2.350 172.358 174.700 0.014 0.000 1.380 168 T CA -0.755 61.333 62.100 -0.021 0.000 1.396 168 T CB 1.684 70.470 68.868 -0.136 0.000 1.044 168 T HN 0.243 nan 8.240 nan 0.000 0.586 169 P HA 0.118 nan 4.420 nan 0.000 0.245 169 P C -0.135 177.340 177.300 0.292 0.000 1.212 169 P CA 0.144 63.310 63.100 0.110 0.000 0.774 169 P CB -0.186 31.435 31.700 -0.132 0.000 0.999 170 F N -1.228 118.841 119.950 0.198 0.000 2.629 170 F HA 0.720 5.247 4.527 -0.000 0.000 0.316 170 F C -1.150 174.794 175.800 0.241 0.000 1.081 170 F CA -2.346 55.791 58.000 0.227 0.000 0.954 170 F CB 0.872 39.990 39.000 0.196 0.000 1.337 170 F HN -0.304 nan 8.300 nan 0.000 0.474 171 I N 0.967 121.653 120.570 0.195 0.000 2.785 171 I HA 0.426 4.596 4.170 -0.000 0.000 0.302 171 I C -1.303 174.850 176.117 0.059 0.000 1.069 171 I CA -0.687 60.482 61.300 -0.217 0.000 1.045 171 I CB 2.141 39.905 38.000 -0.393 0.000 1.236 171 I HN 0.938 nan 8.210 nan 0.000 0.429 172 E N 6.061 126.179 120.200 -0.137 0.000 2.156 172 E HA 0.386 4.736 4.350 -0.000 0.000 0.279 172 E C -1.743 174.756 176.600 -0.169 0.000 0.965 172 E CA -0.631 55.594 56.400 -0.291 0.000 0.789 172 E CB 1.239 30.843 29.700 -0.160 0.000 1.098 172 E HN 0.633 nan 8.360 nan 0.000 0.397 173 c N 4.580 123.082 118.600 -0.163 0.000 2.322 173 c HA 0.376 4.946 4.570 -0.000 0.000 0.324 173 c C -0.146 173.901 174.090 -0.073 0.000 1.284 173 c CA -1.088 55.235 56.329 -0.011 0.000 1.606 173 c CB 0.214 42.834 42.510 0.182 0.000 2.251 173 c HN 0.683 nan 8.230 nan 0.000 0.502 174 N N 2.482 121.157 118.700 -0.040 0.000 2.663 174 N HA 0.128 4.868 4.740 -0.000 0.000 0.250 174 N C 1.230 176.693 175.510 -0.079 0.000 1.129 174 N CA 0.298 53.315 53.050 -0.055 0.000 0.995 174 N CB 1.175 39.652 38.487 -0.017 0.000 1.324 174 N HN 1.005 nan 8.380 nan 0.000 0.512 175 G N 3.095 111.826 108.800 -0.115 0.000 3.898 175 G HA2 -0.455 3.505 3.960 -0.000 0.000 0.267 175 G HA3 -0.455 3.505 3.960 -0.000 0.000 0.267 175 G C 1.328 176.110 174.900 -0.197 0.000 0.909 175 G CA 1.762 46.746 45.100 -0.192 0.000 0.790 175 G HN 0.580 nan 8.290 nan 0.000 1.411 176 A N -0.434 122.265 122.820 -0.203 0.000 2.019 176 A HA 0.042 4.362 4.320 -0.000 0.000 0.219 176 A C 2.381 179.895 177.584 -0.117 0.000 1.164 176 A CA 2.018 53.944 52.037 -0.186 0.000 0.644 176 A CB -0.380 18.515 19.000 -0.175 0.000 0.805 176 A HN 0.531 nan 8.150 nan 0.000 0.449 177 R N -0.960 119.486 120.500 -0.089 0.000 2.148 177 R HA 0.056 4.396 4.340 -0.000 0.000 0.223 177 R C 1.318 177.587 176.300 -0.051 0.000 1.088 177 R CA 0.987 57.051 56.100 -0.061 0.000 0.985 177 R CB -0.288 29.985 30.300 -0.045 0.000 0.880 177 R HN 0.732 nan 8.270 nan 0.000 0.451 178 G N 0.574 109.342 108.800 -0.054 0.000 2.147 178 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.244 178 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.244 178 G C 0.024 174.916 174.900 -0.014 0.000 1.005 178 G CA 0.639 45.720 45.100 -0.030 0.000 0.713 178 G HN 0.558 nan 8.290 nan 0.000 0.515 179 T N -2.955 111.587 114.554 -0.021 0.000 2.916 179 T HA 0.754 5.103 4.350 -0.000 0.000 0.292 179 T C -0.062 174.627 174.700 -0.019 0.000 1.064 179 T CA -0.293 61.790 62.100 -0.029 0.000 1.011 179 T CB 2.908 71.747 68.868 -0.048 0.000 1.152 179 T HN 0.794 nan 8.240 nan 0.000 0.510 180 c N 0.994 119.560 118.600 -0.056 0.000 2.994 180 c HA 0.988 5.558 4.570 -0.000 0.000 0.304 180 c C -0.629 173.386 174.090 -0.125 0.000 1.273 180 c CA -0.491 55.792 56.329 -0.076 0.000 1.537 180 c CB 1.223 43.678 42.510 -0.092 0.000 2.001 180 c HN 1.241 nan 8.230 nan 0.000 0.471 181 H N -1.085 117.776 119.070 -0.348 0.000 2.917 181 H HA 0.468 5.024 4.556 -0.000 0.000 0.299 181 H C -2.160 172.792 175.328 -0.626 0.000 1.418 181 H CA -0.609 55.139 56.048 -0.500 0.000 1.138 181 H CB 0.708 30.154 29.762 -0.527 0.000 1.830 181 H HN 0.628 nan 8.280 nan 0.000 0.514 182 Y N 1.784 121.427 120.300 -1.095 0.000 2.334 182 Y HA 0.387 4.937 4.550 -0.000 0.000 0.336 182 Y C -0.760 174.571 175.900 -0.947 0.000 0.960 182 Y CA -0.404 57.233 58.100 -0.771 0.000 1.164 182 Y CB 0.814 38.957 38.460 -0.530 0.000 1.155 182 Y HN 0.369 nan 8.280 nan 0.000 0.478 183 Y N 0.315 120.527 120.300 -0.145 0.000 2.419 183 Y HA 0.458 5.008 4.550 -0.000 0.000 0.328 183 Y C 1.109 176.972 175.900 -0.062 0.000 1.162 183 Y CA -0.795 57.257 58.100 -0.079 0.000 1.174 183 Y CB 1.674 40.134 38.460 -0.001 0.000 1.228 183 Y HN 0.719 nan 8.280 nan 0.000 0.473 184 A N 1.361 124.241 122.820 0.099 0.000 2.178 184 A HA -0.193 4.127 4.320 -0.000 0.000 0.218 184 A C 1.457 178.989 177.584 -0.088 0.000 1.157 184 A CA 1.610 53.648 52.037 0.003 0.000 0.689 184 A CB -0.759 18.251 19.000 0.016 0.000 0.787 184 A HN 0.816 nan 8.150 nan 0.000 0.465 185 N N -0.325 118.343 118.700 -0.054 0.000 2.322 185 N HA 0.020 4.760 4.740 -0.000 0.000 0.194 185 N C -0.187 175.179 175.510 -0.240 0.000 1.126 185 N CA 0.034 52.959 53.050 -0.208 0.000 0.845 185 N CB -0.197 38.253 38.487 -0.062 0.000 0.976 185 N HN 0.297 nan 8.380 nan 0.000 0.475 186 K N 0.784 121.136 120.400 -0.080 0.000 2.383 186 K HA 0.138 4.458 4.320 -0.000 0.000 0.286 186 K C -0.972 175.677 176.600 0.082 0.000 1.051 186 K CA 0.120 56.468 56.287 0.101 0.000 0.974 186 K CB 0.498 32.995 32.500 -0.005 0.000 0.968 186 K HN 0.204 nan 8.250 nan 0.000 0.475 187 Y N 0.402 120.936 120.300 0.390 0.000 2.462 187 Y HA 0.177 4.727 4.550 -0.000 0.000 0.346 187 Y C 0.222 176.361 175.900 0.398 0.000 0.976 187 Y CA -1.093 57.147 58.100 0.232 0.000 1.044 187 Y CB 2.262 40.754 38.460 0.053 0.000 1.230 187 Y HN 0.580 nan 8.280 nan 0.000 0.455 188 S N 2.142 118.117 115.700 0.459 0.000 2.503 188 S HA 0.744 5.214 4.470 -0.000 0.000 0.301 188 S C -1.333 173.404 174.600 0.229 0.000 1.087 188 S CA -0.666 57.862 58.200 0.548 0.000 1.042 188 S CB 1.228 64.843 63.200 0.692 0.000 1.043 188 S HN 0.386 nan 8.310 nan 0.000 0.489 189 F N 1.019 121.045 119.950 0.126 0.000 2.520 189 F HA 0.704 5.231 4.527 -0.000 0.000 0.322 189 F C -0.818 174.949 175.800 -0.055 0.000 1.103 189 F CA -0.688 57.370 58.000 0.098 0.000 0.926 189 F CB 1.480 40.464 39.000 -0.027 0.000 1.154 189 F HN 0.648 nan 8.300 nan 0.000 0.453 190 W N 3.176 124.688 121.300 0.353 0.000 2.950 190 W HA 0.684 5.344 4.660 -0.000 0.000 0.340 190 W C -1.092 175.553 176.519 0.209 0.000 1.139 190 W CA -0.922 56.619 57.345 0.326 0.000 1.188 190 W CB 1.012 30.714 29.460 0.403 0.000 1.426 190 W HN 0.209 nan 8.180 nan 0.000 0.531 191 L N 2.458 123.909 121.223 0.380 0.000 2.456 191 L HA 0.248 4.588 4.340 -0.000 0.000 0.272 191 L C 1.139 178.157 176.870 0.247 0.000 1.189 191 L CA 0.100 55.072 54.840 0.220 0.000 0.846 191 L CB 0.317 42.453 42.059 0.129 0.000 1.111 191 L HN 0.550 nan 8.230 nan 0.000 0.475 192 T N -1.647 113.005 114.554 0.164 0.000 2.874 192 T HA 0.346 4.696 4.350 -0.000 0.000 0.281 192 T C 0.138 174.897 174.700 0.099 0.000 0.994 192 T CA -0.855 61.327 62.100 0.137 0.000 1.015 192 T CB 1.257 70.186 68.868 0.102 0.000 1.028 192 T HN 0.647 nan 8.240 nan 0.000 0.523 193 T N 0.365 114.963 114.554 0.074 0.000 2.743 193 T HA 0.550 4.900 4.350 -0.000 0.000 0.293 193 T C 0.009 174.719 174.700 0.017 0.000 0.945 193 T CA -0.828 61.291 62.100 0.031 0.000 1.030 193 T CB -0.314 68.542 68.868 -0.020 0.000 0.912 193 T HN 0.593 nan 8.240 nan 0.000 0.483 194 I N 5.427 126.004 120.570 0.012 0.000 2.353 194 I HA 0.261 4.431 4.170 -0.000 0.000 0.293 194 I C -1.421 174.693 176.117 -0.005 0.000 0.992 194 I CA -2.776 58.526 61.300 0.003 0.000 1.268 194 I CB 2.251 40.248 38.000 -0.005 0.000 1.387 194 I HN 0.451 nan 8.210 nan 0.000 0.478 195 P HA -0.066 nan 4.420 nan 0.000 0.217 195 P C -0.073 177.228 177.300 0.001 0.000 1.151 195 P CA 0.938 64.034 63.100 -0.007 0.000 0.828 195 P CB 0.217 31.916 31.700 -0.003 0.000 0.788 196 E N -0.821 119.384 120.200 0.009 0.000 2.425 196 E HA -0.039 4.311 4.350 -0.000 0.000 0.258 196 E C 1.271 177.885 176.600 0.022 0.000 1.151 196 E CA 0.168 56.582 56.400 0.023 0.000 0.958 196 E CB 0.092 29.815 29.700 0.038 0.000 0.968 196 E HN -0.063 nan 8.360 nan 0.000 0.451 197 Q N 0.487 120.306 119.800 0.033 0.000 2.083 197 Q HA -0.069 4.270 4.340 -0.000 0.000 0.198 197 Q C 1.092 177.114 176.000 0.037 0.000 0.969 197 Q CA 1.991 57.810 55.803 0.027 0.000 0.838 197 Q CB 0.247 29.000 28.738 0.025 0.000 0.900 197 Q HN 0.558 nan 8.270 nan 0.000 0.436 198 S N -3.165 112.577 115.700 0.069 0.000 2.456 198 S HA 0.220 4.690 4.470 -0.000 0.000 0.282 198 S C -0.218 174.469 174.600 0.144 0.000 1.057 198 S CA -0.649 57.602 58.200 0.086 0.000 1.321 198 S CB 0.100 63.352 63.200 0.087 0.000 1.117 198 S HN 0.139 nan 8.310 nan 0.000 0.584 199 F N 2.738 122.686 119.950 -0.003 0.000 2.539 199 F HA 0.608 5.135 4.527 -0.000 0.000 0.328 199 F C -0.650 175.151 175.800 0.001 0.000 1.148 199 F CA -0.407 57.592 58.000 -0.002 0.000 0.940 199 F CB 1.997 40.995 39.000 -0.003 0.000 1.194 199 F HN 0.189 nan 8.300 nan 0.000 0.438 200 Q N 4.538 124.115 119.800 -0.373 0.000 2.425 200 Q HA 0.346 4.686 4.340 -0.000 0.000 0.254 200 Q C 0.503 176.302 176.000 -0.335 0.000 1.032 200 Q CA -0.189 55.487 55.803 -0.212 0.000 0.798 200 Q CB 1.509 30.162 28.738 -0.142 0.000 1.210 200 Q HN 1.000 nan 8.270 nan 0.000 0.491 201 G N 2.299 111.038 108.800 -0.103 0.000 2.430 201 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.216 201 G HA3 -0.038 3.922 3.960 -0.000 0.000 0.216 201 G C 0.209 175.100 174.900 -0.015 0.000 1.146 201 G CA 0.513 45.605 45.100 -0.014 0.000 0.793 201 G HN 0.544 nan 8.290 nan 0.000 0.537 202 T N 2.062 116.615 114.554 -0.002 0.000 2.892 202 T HA 0.501 4.851 4.350 -0.000 0.000 0.311 202 T C -2.852 171.843 174.700 -0.008 0.000 1.033 202 T CA -0.971 61.129 62.100 -0.000 0.000 0.991 202 T CB 2.345 71.224 68.868 0.018 0.000 0.981 202 T HN -0.091 nan 8.240 nan 0.000 0.457 203 P HA 0.353 nan 4.420 nan 0.000 0.276 203 P C -0.422 176.879 177.300 0.002 0.000 1.230 203 P CA -0.476 62.619 63.100 -0.009 0.000 0.776 203 P CB 0.680 32.372 31.700 -0.013 0.000 0.888 204 S N 2.440 118.145 115.700 0.008 0.000 2.415 204 S HA 0.543 5.013 4.470 -0.000 0.000 0.313 204 S C 0.292 174.899 174.600 0.010 0.000 1.067 204 S CA -0.699 57.508 58.200 0.011 0.000 1.099 204 S CB -0.714 62.495 63.200 0.016 0.000 0.991 204 S HN 0.586 nan 8.310 nan 0.000 0.491 205 A N 3.966 126.789 122.820 0.005 0.000 2.583 205 A HA 0.407 4.727 4.320 -0.000 0.000 0.231 205 A C 0.332 177.913 177.584 -0.005 0.000 1.065 205 A CA 0.223 52.260 52.037 0.001 0.000 0.760 205 A CB 0.089 19.089 19.000 -0.001 0.000 1.001 205 A HN 0.869 nan 8.150 nan 0.000 0.509 206 D N -1.470 118.920 120.400 -0.016 0.000 2.685 206 D HA 0.452 5.092 4.640 -0.000 0.000 0.236 206 D C -1.412 174.856 176.300 -0.053 0.000 1.233 206 D CA -0.125 53.855 54.000 -0.033 0.000 0.760 206 D CB 1.344 42.121 40.800 -0.039 0.000 1.410 206 D HN 0.382 nan 8.370 nan 0.000 0.439 207 T N 2.173 116.690 114.554 -0.061 0.000 2.809 207 T HA 0.491 4.841 4.350 -0.000 0.000 0.296 207 T C -0.209 174.432 174.700 -0.100 0.000 1.015 207 T CA -0.507 61.554 62.100 -0.066 0.000 0.954 207 T CB 0.338 69.183 68.868 -0.039 0.000 0.950 207 T HN 0.168 nan 8.240 nan 0.000 0.450 208 L N 3.523 124.663 121.223 -0.139 0.000 2.260 208 L HA 0.464 4.804 4.340 -0.000 0.000 0.289 208 L C 0.787 177.587 176.870 -0.115 0.000 1.057 208 L CA -0.926 53.798 54.840 -0.193 0.000 0.811 208 L CB 0.482 42.342 42.059 -0.330 0.000 1.184 208 L HN 0.237 nan 8.230 nan 0.000 0.429 209 K N 2.300 122.646 120.400 -0.090 0.000 2.168 209 K HA 0.389 4.709 4.320 -0.000 0.000 0.258 209 K C 0.072 176.643 176.600 -0.048 0.000 1.010 209 K CA -0.279 55.976 56.287 -0.053 0.000 0.929 209 K CB 1.373 33.849 32.500 -0.039 0.000 0.998 209 K HN 0.663 nan 8.250 nan 0.000 0.479 210 A N 1.308 124.111 122.820 -0.028 0.000 2.591 210 A HA 0.263 4.583 4.320 -0.000 0.000 0.244 210 A C 1.280 178.849 177.584 -0.026 0.000 1.031 210 A CA 1.490 53.515 52.037 -0.020 0.000 0.767 210 A CB -0.969 18.022 19.000 -0.016 0.000 0.942 210 A HN 0.929 nan 8.150 nan 0.000 0.514 211 G N 1.259 110.043 108.800 -0.027 0.000 3.586 211 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.212 211 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.212 211 G C 0.510 175.382 174.900 -0.047 0.000 1.411 211 G CA 0.072 45.152 45.100 -0.032 0.000 0.898 211 G HN 1.327 nan 8.290 nan 0.000 0.575 212 L N 2.591 123.790 121.223 -0.040 0.000 2.530 212 L HA 0.483 4.823 4.340 -0.000 0.000 0.247 212 L C 1.123 177.953 176.870 -0.066 0.000 1.416 212 L CA 1.128 55.953 54.840 -0.024 0.000 1.202 212 L CB -1.187 40.857 42.059 -0.025 0.000 1.415 212 L HN 0.585 nan 8.230 nan 0.000 0.443 213 I N -0.510 120.013 120.570 -0.078 0.000 4.079 213 I HA -0.008 4.162 4.170 -0.000 0.000 0.276 213 I C 1.983 177.968 176.117 -0.219 0.000 1.146 213 I CA -0.288 60.909 61.300 -0.172 0.000 1.324 213 I CB -0.053 37.772 38.000 -0.291 0.000 1.638 213 I HN 0.229 nan 8.210 nan 0.000 0.436 214 R N 1.275 121.554 120.500 -0.369 0.000 2.154 214 R HA -0.185 4.155 4.340 -0.000 0.000 0.248 214 R C 1.920 178.144 176.300 -0.127 0.000 1.155 214 R CA 2.199 58.066 56.100 -0.388 0.000 0.979 214 R CB -0.596 29.538 30.300 -0.278 0.000 0.869 214 R HN 0.522 nan 8.270 nan 0.000 0.452 215 T N -3.101 111.408 114.554 -0.075 0.000 3.160 215 T HA -0.024 4.325 4.350 -0.000 0.000 0.257 215 T C 0.696 175.207 174.700 -0.314 0.000 1.147 215 T CA 0.815 62.820 62.100 -0.158 0.000 1.064 215 T CB -0.113 68.632 68.868 -0.205 0.000 0.949 215 T HN 0.375 nan 8.240 nan 0.000 0.526 216 H N -0.176 118.830 119.070 -0.107 0.000 2.672 216 H HA 0.434 4.990 4.556 -0.000 0.000 0.277 216 H C -0.117 175.174 175.328 -0.062 0.000 1.074 216 H CA -0.628 55.374 56.048 -0.076 0.000 1.173 216 H CB 0.413 30.122 29.762 -0.087 0.000 1.558 216 H HN 0.304 nan 8.280 nan 0.000 0.539 217 I N 1.038 121.608 120.570 -0.001 0.000 2.354 217 I HA 0.137 4.307 4.170 -0.000 0.000 0.292 217 I C 0.671 176.897 176.117 0.181 0.000 0.989 217 I CA -0.587 60.750 61.300 0.061 0.000 1.188 217 I CB 1.361 39.271 38.000 -0.151 0.000 1.342 217 I HN 0.069 nan 8.210 nan 0.000 0.457 218 S N 6.932 122.769 115.700 0.228 0.000 2.558 218 S HA 0.154 4.624 4.470 -0.000 0.000 0.288 218 S C 0.274 174.999 174.600 0.207 0.000 1.318 218 S CA -0.187 58.134 58.200 0.202 0.000 1.056 218 S CB 0.308 63.645 63.200 0.227 0.000 0.853 218 S HN 0.404 nan 8.310 nan 0.000 0.505 219 R N 1.982 122.536 120.500 0.090 0.000 2.643 219 R HA 0.653 4.993 4.340 -0.000 0.000 0.272 219 R C -0.009 176.307 176.300 0.028 0.000 0.995 219 R CA -0.614 55.474 56.100 -0.020 0.000 1.032 219 R CB 0.329 30.566 30.300 -0.104 0.000 1.126 219 R HN 0.881 nan 8.270 nan 0.000 0.505 220 c N -0.941 117.637 118.600 -0.037 0.000 3.291 220 c HA 0.761 5.331 4.570 -0.000 0.000 0.316 220 c C -0.896 173.112 174.090 -0.138 0.000 1.391 220 c CA -0.882 55.360 56.329 -0.144 0.000 1.394 220 c CB 1.915 44.282 42.510 -0.238 0.000 1.744 220 c HN 0.814 nan 8.230 nan 0.000 0.461 221 Q N 0.486 120.154 119.800 -0.221 0.000 2.340 221 Q HA 0.692 5.031 4.340 -0.000 0.000 0.276 221 Q C -1.859 173.935 176.000 -0.343 0.000 1.048 221 Q CA -0.428 55.245 55.803 -0.216 0.000 0.832 221 Q CB 2.399 31.049 28.738 -0.146 0.000 1.373 221 Q HN 0.805 nan 8.270 nan 0.000 0.409 222 V N 2.995 122.585 119.914 -0.540 0.000 2.439 222 V HA 0.527 4.647 4.120 -0.000 0.000 0.282 222 V C -0.467 175.371 176.094 -0.426 0.000 1.039 222 V CA -0.393 61.508 62.300 -0.666 0.000 0.913 222 V CB 1.036 31.978 31.823 -1.468 0.000 0.983 222 V HN 0.882 nan 8.190 nan 0.000 0.460 223 c N 5.581 124.044 118.600 -0.228 0.000 2.707 223 c HA 0.773 5.343 4.570 -0.000 0.000 0.313 223 c C -0.095 174.141 174.090 0.245 0.000 1.209 223 c CA -0.868 55.464 56.329 0.005 0.000 1.635 223 c CB 1.496 44.026 42.510 0.034 0.000 2.206 223 c HN 0.931 nan 8.230 nan 0.000 0.485 224 M N 1.939 121.699 119.600 0.267 0.000 2.457 224 M HA 0.465 4.945 4.480 -0.000 0.000 0.300 224 M C -0.674 175.554 176.300 -0.120 0.000 1.141 224 M CA -0.433 54.951 55.300 0.140 0.000 0.901 224 M CB 1.461 34.065 32.600 0.006 0.000 1.687 224 M HN 0.686 nan 8.290 nan 0.000 0.449 225 K N 3.739 123.711 120.400 -0.713 0.000 2.484 225 K HA 0.224 4.544 4.320 -0.000 0.000 0.280 225 K C -0.737 175.577 176.600 -0.477 0.000 1.013 225 K CA 1.252 56.895 56.287 -1.072 0.000 1.029 225 K CB -0.020 31.799 32.500 -1.136 0.000 0.902 225 K HN 0.863 nan 8.250 nan 0.000 0.481 226 N N 0.000 118.469 118.700 -0.384 0.000 1.763 226 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 226 N CA 0.000 52.933 53.050 -0.194 0.000 0.885 226 N CB 0.000 38.389 38.487 -0.164 0.000 1.341 226 N HN 0.000 nan 8.380 nan 0.000 0.667