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 1t61_1_F DATA FIRST_RESID 5 DATA SEQUENCE YLLVKHSQTD QEPMcPVGMN KLWSGYSLLY FEGQEKAHNQ DLGLAGScLA DATA SEQUENCE RFSTMPFLYc NPGDVcYYAS RNDKSYWLST TAPLPMMPVA EEDIRPYISR DATA SEQUENCE cSVcEAPAVA IAVHSQDVSI PHcPAGWRSL WIGYSFLMHT AAGDEGGGQS DATA SEQUENCE LVSPGScLED FRATPFIEcN GARGTcHYYA NKYSFWLTTI PEQSFQGTPS DATA SEQUENCE ADTLKAGLIR THISRcQVcM KN 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 5 Y HA 0.000 nan 4.550 nan 0.000 0.201 5 Y C 0.000 175.897 175.900 -0.005 0.000 1.272 5 Y CA 0.000 58.100 58.100 0.000 0.000 1.940 5 Y CB 0.000 38.453 38.460 -0.011 0.000 1.050 6 L N 4.214 125.529 121.223 0.153 0.000 2.341 6 L HA 0.669 5.009 4.340 -0.001 0.000 0.278 6 L C -1.063 175.842 176.870 0.058 0.000 1.005 6 L CA -0.999 53.876 54.840 0.059 0.000 0.818 6 L CB 1.865 43.932 42.059 0.014 0.000 1.259 6 L HN 0.489 nan 8.230 nan 0.000 0.418 7 L N 4.380 125.620 121.223 0.028 0.000 2.296 7 L HA 0.629 4.968 4.340 -0.001 0.000 0.286 7 L C -0.689 176.191 176.870 0.016 0.000 1.023 7 L CA -0.221 54.654 54.840 0.058 0.000 0.812 7 L CB 1.755 43.863 42.059 0.081 0.000 1.223 7 L HN 0.288 nan 8.230 nan 0.000 0.421 8 V N 5.024 124.973 119.914 0.059 0.000 2.459 8 V HA 0.563 4.683 4.120 -0.001 0.000 0.295 8 V C -0.290 175.804 176.094 -0.001 0.000 1.029 8 V CA -0.754 61.521 62.300 -0.042 0.000 0.874 8 V CB 1.566 33.370 31.823 -0.032 0.000 0.985 8 V HN 0.773 nan 8.190 nan 0.000 0.438 9 K N 2.920 123.198 120.400 -0.203 0.000 2.378 9 K HA 0.536 4.855 4.320 -0.001 0.000 0.252 9 K C -1.214 175.128 176.600 -0.430 0.000 0.931 9 K CA -0.661 55.460 56.287 -0.277 0.000 0.794 9 K CB 1.261 33.612 32.500 -0.248 0.000 1.181 9 K HN 0.810 nan 8.250 nan 0.000 0.425 10 H N 1.897 120.887 119.070 -0.135 0.000 2.511 10 H HA 0.100 4.655 4.556 -0.001 0.000 0.328 10 H C 0.613 175.870 175.328 -0.118 0.000 1.044 10 H CA -0.219 55.792 56.048 -0.062 0.000 1.212 10 H CB 2.221 31.995 29.762 0.020 0.000 1.428 10 H HN 0.836 nan 8.280 nan 0.000 0.483 11 S N 2.267 117.970 115.700 0.005 0.000 2.436 11 S HA -0.131 4.338 4.470 -0.001 0.000 0.228 11 S C 0.795 175.394 174.600 -0.002 0.000 1.014 11 S CA 0.548 58.726 58.200 -0.038 0.000 0.950 11 S CB 0.087 63.262 63.200 -0.042 0.000 0.784 11 S HN 0.775 nan 8.310 nan 0.000 0.504 12 Q N 0.804 120.636 119.800 0.052 0.000 2.489 12 Q HA -0.161 4.179 4.340 -0.001 0.000 0.259 12 Q C 0.091 176.108 176.000 0.028 0.000 0.934 12 Q CA 1.067 56.902 55.803 0.052 0.000 1.131 12 Q CB -2.549 26.208 28.738 0.033 0.000 1.472 12 Q HN 0.937 nan 8.270 nan 0.000 0.560 13 T N -4.135 110.428 114.554 0.016 0.000 2.778 13 T HA 0.426 4.776 4.350 -0.001 0.000 0.293 13 T C 0.173 174.867 174.700 -0.010 0.000 1.144 13 T CA -0.282 61.813 62.100 -0.008 0.000 1.010 13 T CB 1.452 70.306 68.868 -0.024 0.000 1.325 13 T HN 0.070 nan 8.240 nan 0.000 0.515 14 D N -0.257 120.125 120.400 -0.031 0.000 2.325 14 D HA 0.077 4.717 4.640 -0.001 0.000 0.234 14 D C -0.029 176.244 176.300 -0.045 0.000 1.122 14 D CA -0.109 53.870 54.000 -0.035 0.000 0.850 14 D CB -0.017 40.754 40.800 -0.048 0.000 0.921 14 D HN 0.468 nan 8.370 nan 0.000 0.513 15 Q N 0.932 120.705 119.800 -0.044 0.000 2.316 15 Q HA 0.288 4.627 4.340 -0.001 0.000 0.264 15 Q C -0.133 175.832 176.000 -0.059 0.000 0.987 15 Q CA -0.445 55.329 55.803 -0.049 0.000 0.852 15 Q CB 1.834 30.548 28.738 -0.040 0.000 1.287 15 Q HN 0.340 nan 8.270 nan 0.000 0.448 16 E N 2.877 123.035 120.200 -0.069 0.000 2.398 16 E HA 0.184 4.533 4.350 -0.001 0.000 0.263 16 E C -2.162 174.397 176.600 -0.068 0.000 1.046 16 E CA -1.494 54.860 56.400 -0.078 0.000 0.908 16 E CB -0.202 29.453 29.700 -0.075 0.000 0.963 16 E HN 0.233 nan 8.360 nan 0.000 0.431 17 P HA 0.075 nan 4.420 nan 0.000 0.274 17 P C -0.591 176.667 177.300 -0.070 0.000 1.231 17 P CA -0.087 62.960 63.100 -0.089 0.000 0.790 17 P CB 0.560 32.182 31.700 -0.131 0.000 0.951 18 M N 1.428 120.995 119.600 -0.054 0.000 2.180 18 M HA 0.162 4.642 4.480 -0.001 0.000 0.358 18 M C -0.230 176.054 176.300 -0.027 0.000 1.233 18 M CA -0.251 55.029 55.300 -0.034 0.000 1.114 18 M CB 0.537 33.125 32.600 -0.020 0.000 1.594 18 M HN 0.354 nan 8.290 nan 0.000 0.467 19 c N 5.456 124.043 118.600 -0.022 0.000 2.644 19 c HA 0.280 4.850 4.570 -0.001 0.000 0.417 19 c C -1.580 172.517 174.090 0.011 0.000 1.304 19 c CA -0.672 55.651 56.329 -0.010 0.000 2.035 19 c CB -0.169 42.330 42.510 -0.018 0.000 2.673 19 c HN 0.566 nan 8.230 nan 0.000 0.602 20 P HA 0.024 nan 4.420 nan 0.000 0.264 20 P C -0.125 177.190 177.300 0.024 0.000 1.183 20 P CA 0.146 63.270 63.100 0.039 0.000 0.763 20 P CB 0.313 32.049 31.700 0.059 0.000 0.807 21 V N 3.823 123.749 119.914 0.021 0.000 2.681 21 V HA 0.163 4.283 4.120 -0.001 0.000 0.306 21 V C 1.431 177.533 176.094 0.014 0.000 1.077 21 V CA 2.219 64.528 62.300 0.015 0.000 1.224 21 V CB -0.488 31.344 31.823 0.014 0.000 0.879 21 V HN 0.998 nan 8.190 nan 0.000 0.494 22 G N 4.928 113.735 108.800 0.012 0.000 2.279 22 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.223 22 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.223 22 G C 0.207 175.114 174.900 0.012 0.000 1.015 22 G CA 0.218 45.324 45.100 0.011 0.000 0.621 22 G HN 0.802 nan 8.290 nan 0.000 0.506 23 M N 2.317 121.925 119.600 0.013 0.000 2.084 23 M HA 0.312 4.791 4.480 -0.001 0.000 0.351 23 M C -0.296 176.008 176.300 0.006 0.000 1.240 23 M CA -0.543 54.764 55.300 0.012 0.000 1.083 23 M CB 0.702 33.312 32.600 0.015 0.000 1.593 23 M HN 0.123 nan 8.290 nan 0.000 0.463 24 N N 3.532 122.236 118.700 0.007 0.000 2.483 24 N HA 0.058 4.797 4.740 -0.001 0.000 0.264 24 N C -0.449 175.057 175.510 -0.006 0.000 1.197 24 N CA 0.210 53.264 53.050 0.007 0.000 0.927 24 N CB 0.903 39.400 38.487 0.016 0.000 1.065 24 N HN 0.517 nan 8.380 nan 0.000 0.461 25 K N 2.591 122.988 120.400 -0.005 0.000 2.285 25 K HA 0.115 4.435 4.320 -0.001 0.000 0.286 25 K C 0.671 177.276 176.600 0.008 0.000 1.072 25 K CA -0.502 55.768 56.287 -0.027 0.000 0.913 25 K CB 0.502 32.990 32.500 -0.021 0.000 1.067 25 K HN 0.292 nan 8.250 nan 0.000 0.479 26 L N 4.509 125.715 121.223 -0.028 0.000 2.109 26 L HA 0.100 4.440 4.340 -0.001 0.000 0.207 26 L C 0.103 177.173 176.870 0.333 0.000 1.086 26 L CA 1.095 56.010 54.840 0.125 0.000 0.760 26 L CB -0.524 41.592 42.059 0.094 0.000 0.910 26 L HN 0.835 nan 8.230 nan 0.000 0.437 27 W N -4.967 116.349 121.300 0.027 0.000 3.002 27 W HA 0.591 5.250 4.660 -0.001 0.000 0.346 27 W C -1.228 175.299 176.519 0.014 0.000 1.158 27 W CA -1.134 56.227 57.345 0.027 0.000 1.150 27 W CB 0.041 29.528 29.460 0.045 0.000 1.446 27 W HN -0.403 nan 8.180 nan 0.000 0.564 28 S N 0.400 116.281 115.700 0.303 0.000 2.600 28 S HA 0.959 5.428 4.470 -0.001 0.000 0.300 28 S C -0.119 174.655 174.600 0.289 0.000 1.087 28 S CA -0.009 58.275 58.200 0.140 0.000 0.965 28 S CB 1.701 64.919 63.200 0.031 0.000 1.089 28 S HN 1.244 nan 8.310 nan 0.000 0.496 29 G N 0.302 109.180 108.800 0.130 0.000 2.588 29 G HA2 0.535 4.494 3.960 -0.001 0.000 0.281 29 G HA3 0.535 4.494 3.960 -0.001 0.000 0.281 29 G C -2.306 172.522 174.900 -0.119 0.000 1.223 29 G CA -0.504 44.676 45.100 0.133 0.000 0.871 29 G HN 0.504 nan 8.290 nan 0.000 0.492 30 Y N 0.534 121.057 120.300 0.372 0.000 2.409 30 Y HA 0.568 5.118 4.550 -0.001 0.000 0.339 30 Y C 0.628 176.891 175.900 0.606 0.000 1.033 30 Y CA -0.634 57.713 58.100 0.411 0.000 1.094 30 Y CB 2.359 41.023 38.460 0.340 0.000 1.210 30 Y HN 0.269 nan 8.280 nan 0.000 0.456 31 S N 3.834 119.950 115.700 0.693 0.000 2.503 31 S HA 0.132 4.602 4.470 -0.001 0.000 0.317 31 S C -0.486 174.469 174.600 0.592 0.000 1.162 31 S CA -0.345 58.226 58.200 0.617 0.000 1.124 31 S CB -0.521 62.949 63.200 0.449 0.000 1.207 31 S HN 0.430 nan 8.310 nan 0.000 0.538 32 L N 5.189 126.630 121.223 0.363 0.000 2.265 32 L HA 0.392 4.731 4.340 -0.001 0.000 0.288 32 L C 0.504 177.266 176.870 -0.181 0.000 1.058 32 L CA -0.010 54.738 54.840 -0.154 0.000 0.809 32 L CB 0.815 42.690 42.059 -0.307 0.000 1.179 32 L HN 0.530 nan 8.230 nan 0.000 0.429 33 L N 6.081 127.165 121.223 -0.231 0.000 2.185 33 L HA 0.339 4.678 4.340 -0.001 0.000 0.198 33 L C -0.507 176.316 176.870 -0.080 0.000 1.079 33 L CA 0.912 55.671 54.840 -0.134 0.000 0.780 33 L CB -0.093 41.900 42.059 -0.110 0.000 0.955 33 L HN 0.769 nan 8.230 nan 0.000 0.462 34 Y N -4.453 115.639 120.300 -0.346 0.000 2.702 34 Y HA 0.572 5.122 4.550 -0.001 0.000 0.336 34 Y C -1.500 174.342 175.900 -0.096 0.000 1.203 34 Y CA -2.350 55.551 58.100 -0.332 0.000 1.072 34 Y CB -0.042 38.292 38.460 -0.210 0.000 1.327 34 Y HN -0.175 nan 8.280 nan 0.000 0.456 35 F N 1.134 121.094 119.950 0.016 0.000 2.483 35 F HA 0.636 5.162 4.527 -0.001 0.000 0.329 35 F C -0.082 175.770 175.800 0.087 0.000 1.064 35 F CA -1.451 56.527 58.000 -0.036 0.000 0.986 35 F CB 2.024 40.797 39.000 -0.378 0.000 1.218 35 F HN 0.651 nan 8.300 nan 0.000 0.484 36 E N 0.503 120.913 120.200 0.350 0.000 2.255 36 E HA 0.541 4.891 4.350 -0.001 0.000 0.256 36 E C -0.845 175.898 176.600 0.237 0.000 0.887 36 E CA -0.416 56.163 56.400 0.298 0.000 0.782 36 E CB 1.473 31.387 29.700 0.357 0.000 1.214 36 E HN 0.825 nan 8.360 nan 0.000 0.417 37 G N 2.921 111.782 108.800 0.101 0.000 2.544 37 G HA2 0.223 4.183 3.960 -0.001 0.000 0.313 37 G HA3 0.223 4.183 3.960 -0.001 0.000 0.313 37 G C -0.217 174.681 174.900 -0.002 0.000 1.316 37 G CA -0.305 44.836 45.100 0.068 0.000 0.944 37 G HN 0.473 nan 8.290 nan 0.000 0.489 38 Q N 0.706 120.482 119.800 -0.039 0.000 2.475 38 Q HA -0.185 4.155 4.340 -0.001 0.000 0.280 38 Q C 0.453 176.444 176.000 -0.014 0.000 1.234 38 Q CA 1.260 57.022 55.803 -0.069 0.000 0.873 38 Q CB -1.219 27.446 28.738 -0.120 0.000 1.256 38 Q HN 1.075 nan 8.270 nan 0.000 0.475 39 E N -1.846 118.372 120.200 0.029 0.000 2.722 39 E HA -0.226 4.124 4.350 -0.001 0.000 0.265 39 E C -0.306 176.325 176.600 0.052 0.000 1.081 39 E CA 1.714 58.146 56.400 0.053 0.000 0.781 39 E CB -0.549 29.169 29.700 0.029 0.000 1.372 39 E HN 0.379 nan 8.360 nan 0.000 0.423 40 K N 0.079 120.512 120.400 0.055 0.000 2.413 40 K HA 0.721 5.040 4.320 -0.001 0.000 0.257 40 K C -0.775 175.881 176.600 0.094 0.000 0.946 40 K CA -0.178 56.135 56.287 0.043 0.000 0.823 40 K CB 1.316 33.820 32.500 0.007 0.000 1.109 40 K HN 0.111 nan 8.250 nan 0.000 0.427 41 A N 3.389 126.265 122.820 0.093 0.000 2.388 41 A HA 0.394 4.713 4.320 -0.001 0.000 0.257 41 A C -1.035 176.620 177.584 0.119 0.000 1.095 41 A CA -0.082 52.051 52.037 0.161 0.000 0.791 41 A CB 0.099 19.077 19.000 -0.037 0.000 1.029 41 A HN 0.827 nan 8.150 nan 0.000 0.489 42 H N 2.245 121.357 119.070 0.070 0.000 2.906 42 H HA 0.349 4.905 4.556 -0.001 0.000 0.324 42 H C -0.668 174.631 175.328 -0.049 0.000 0.973 42 H CA -0.628 55.404 56.048 -0.026 0.000 1.321 42 H CB 0.398 30.142 29.762 -0.030 0.000 1.535 42 H HN 0.734 nan 8.280 nan 0.000 0.518 43 N N 3.511 121.886 118.700 -0.541 0.000 2.495 43 N HA 0.181 4.921 4.740 -0.001 0.000 0.280 43 N C -0.676 174.505 175.510 -0.549 0.000 1.168 43 N CA -0.644 52.141 53.050 -0.443 0.000 0.978 43 N CB 1.347 39.648 38.487 -0.310 0.000 1.191 43 N HN 0.561 nan 8.380 nan 0.000 0.497 44 Q N 0.972 120.562 119.800 -0.349 0.000 2.333 44 Q HA 0.164 4.503 4.340 -0.001 0.000 0.267 44 Q C -0.932 175.002 176.000 -0.110 0.000 1.012 44 Q CA -0.546 55.116 55.803 -0.234 0.000 0.824 44 Q CB 1.767 30.380 28.738 -0.209 0.000 1.290 44 Q HN 0.503 nan 8.270 nan 0.000 0.449 45 D N 2.877 123.245 120.400 -0.054 0.000 2.434 45 D HA -0.020 4.620 4.640 -0.001 0.000 0.252 45 D C 0.874 177.220 176.300 0.076 0.000 1.185 45 D CA 0.168 54.169 54.000 0.002 0.000 0.886 45 D CB 0.838 41.651 40.800 0.021 0.000 1.148 45 D HN 0.549 nan 8.370 nan 0.000 0.483 46 L N 3.280 124.562 121.223 0.098 0.000 2.450 46 L HA -0.048 4.292 4.340 -0.001 0.000 0.224 46 L C 2.130 179.209 176.870 0.349 0.000 1.149 46 L CA 0.919 55.882 54.840 0.204 0.000 0.816 46 L CB -0.021 42.104 42.059 0.110 0.000 0.932 46 L HN 0.497 nan 8.230 nan 0.000 0.449 47 G N -0.836 108.104 108.800 0.232 0.000 3.088 47 G HA2 0.267 4.227 3.960 -0.001 0.000 0.217 47 G HA3 0.267 4.227 3.960 -0.001 0.000 0.217 47 G C 0.524 175.521 174.900 0.161 0.000 1.159 47 G CA -0.268 44.965 45.100 0.220 0.000 0.760 47 G HN 0.084 nan 8.290 nan 0.000 0.550 48 L N -0.209 121.104 121.223 0.149 0.000 2.330 48 L HA 0.510 4.849 4.340 -0.001 0.000 0.271 48 L C 1.695 178.643 176.870 0.130 0.000 1.013 48 L CA -0.964 53.949 54.840 0.120 0.000 0.816 48 L CB 1.922 44.043 42.059 0.102 0.000 1.287 48 L HN 0.032 nan 8.230 nan 0.000 0.435 49 A N 1.818 124.707 122.820 0.115 0.000 2.024 49 A HA -0.117 4.203 4.320 -0.001 0.000 0.220 49 A C 1.982 179.745 177.584 0.298 0.000 1.164 49 A CA 1.833 53.958 52.037 0.147 0.000 0.643 49 A CB -0.898 18.194 19.000 0.154 0.000 0.806 49 A HN 1.016 nan 8.150 nan 0.000 0.451 50 G N -0.131 108.807 108.800 0.229 0.000 2.498 50 G HA2 -0.127 3.833 3.960 -0.001 0.000 0.219 50 G HA3 -0.127 3.833 3.960 -0.001 0.000 0.219 50 G C 1.644 176.648 174.900 0.174 0.000 1.119 50 G CA 1.393 46.613 45.100 0.201 0.000 0.766 50 G HN 0.889 nan 8.290 nan 0.000 0.552 51 S N -1.892 113.923 115.700 0.193 0.000 2.593 51 S HA 0.113 4.582 4.470 -0.001 0.000 0.217 51 S C 0.790 175.609 174.600 0.365 0.000 0.966 51 S CA -0.087 58.240 58.200 0.211 0.000 0.914 51 S CB -0.221 63.125 63.200 0.242 0.000 0.776 51 S HN 0.176 nan 8.310 nan 0.000 0.523 52 c N 2.514 121.345 118.600 0.384 0.000 2.242 52 c HA 0.668 5.238 4.570 -0.001 0.000 0.317 52 c C -0.408 174.050 174.090 0.614 0.000 1.087 52 c CA -1.107 55.496 56.329 0.457 0.000 1.535 52 c CB -1.092 41.575 42.510 0.262 0.000 1.893 52 c HN 0.601 nan 8.230 nan 0.000 0.426 53 L N 5.470 127.038 121.223 0.575 0.000 2.265 53 L HA 0.490 4.829 4.340 -0.001 0.000 0.288 53 L C 1.318 178.511 176.870 0.539 0.000 1.058 53 L CA 0.464 55.621 54.840 0.528 0.000 0.809 53 L CB 1.252 43.669 42.059 0.597 0.000 1.179 53 L HN 0.778 nan 8.230 nan 0.000 0.429 54 A N 5.899 128.913 122.820 0.323 0.000 1.908 54 A HA -0.056 4.264 4.320 -0.001 0.000 0.218 54 A C 1.037 178.856 177.584 0.391 0.000 1.181 54 A CA 1.237 53.438 52.037 0.272 0.000 0.627 54 A CB -0.199 18.799 19.000 -0.003 0.000 0.818 54 A HN 0.684 nan 8.150 nan 0.000 0.445 55 R N -1.571 119.124 120.500 0.326 0.000 2.387 55 R HA 0.520 4.860 4.340 -0.001 0.000 0.314 55 R C -1.211 175.221 176.300 0.220 0.000 0.958 55 R CA -0.577 55.682 56.100 0.265 0.000 0.846 55 R CB 1.439 31.825 30.300 0.143 0.000 1.147 55 R HN 0.354 nan 8.270 nan 0.000 0.447 56 F N 1.358 121.164 119.950 -0.240 0.000 2.370 56 F HA 0.515 5.042 4.527 -0.001 0.000 0.324 56 F C -0.048 175.590 175.800 -0.271 0.000 1.116 56 F CA 0.143 57.832 58.000 -0.518 0.000 1.123 56 F CB 1.587 39.772 39.000 -1.358 0.000 1.238 56 F HN 0.435 nan 8.300 nan 0.000 0.536 57 S N 1.314 116.278 115.700 -1.226 0.000 2.580 57 S HA 0.203 4.672 4.470 -0.001 0.000 0.281 57 S C 0.279 174.327 174.600 -0.920 0.000 1.129 57 S CA -0.101 57.663 58.200 -0.727 0.000 0.862 57 S CB 0.775 63.848 63.200 -0.211 0.000 1.090 57 S HN 0.955 nan 8.310 nan 0.000 0.451 58 T N 0.806 115.065 114.554 -0.492 0.000 2.962 58 T HA 0.093 4.443 4.350 -0.001 0.000 0.270 58 T C 0.678 175.264 174.700 -0.190 0.000 1.088 58 T CA 0.956 62.907 62.100 -0.248 0.000 1.127 58 T CB -0.240 68.572 68.868 -0.094 0.000 0.883 58 T HN 0.416 nan 8.240 nan 0.000 0.493 59 M N 2.876 122.332 119.600 -0.241 0.000 1.986 59 M HA 0.400 4.879 4.480 -0.001 0.000 0.247 59 M C -2.621 173.541 176.300 -0.230 0.000 0.851 59 M CA -3.253 51.820 55.300 -0.377 0.000 0.785 59 M CB 1.912 34.206 32.600 -0.510 0.000 1.554 59 M HN -0.208 nan 8.290 nan 0.000 0.361 60 P HA 0.152 nan 4.420 nan 0.000 0.253 60 P C -0.655 176.626 177.300 -0.031 0.000 1.260 60 P CA 0.406 63.492 63.100 -0.024 0.000 0.800 60 P CB -0.388 31.433 31.700 0.201 0.000 1.162 61 F N -0.139 119.713 119.950 -0.163 0.000 2.692 61 F HA 0.734 5.261 4.527 -0.000 0.000 0.320 61 F C -1.204 174.664 175.800 0.113 0.000 1.123 61 F CA -1.837 56.091 58.000 -0.121 0.000 0.961 61 F CB 0.450 39.214 39.000 -0.395 0.000 1.383 61 F HN -0.273 nan 8.300 nan 0.000 0.483 62 L N 0.206 121.644 121.223 0.358 0.000 2.301 62 L HA 0.882 5.222 4.340 -0.001 0.000 0.249 62 L C -1.397 175.721 176.870 0.413 0.000 1.069 62 L CA -1.618 53.425 54.840 0.339 0.000 0.865 62 L CB 1.421 43.636 42.059 0.261 0.000 1.467 62 L HN 0.952 nan 8.230 nan 0.000 0.419 63 Y N -1.910 118.520 120.300 0.216 0.000 2.588 63 Y HA 0.900 5.449 4.550 -0.001 0.000 0.343 63 Y C -1.233 174.751 175.900 0.140 0.000 1.065 63 Y CA -1.434 56.771 58.100 0.175 0.000 1.038 63 Y CB 1.506 40.076 38.460 0.184 0.000 1.297 63 Y HN 0.896 nan 8.280 nan 0.000 0.467 64 c N 2.319 121.011 118.600 0.154 0.000 2.889 64 c HA 0.699 5.269 4.570 -0.001 0.000 0.307 64 c C -0.816 173.379 174.090 0.175 0.000 1.251 64 c CA -0.905 55.436 56.329 0.020 0.000 1.593 64 c CB 1.354 43.866 42.510 0.003 0.000 2.104 64 c HN 0.996 nan 8.230 nan 0.000 0.476 65 N N -0.103 118.663 118.700 0.110 0.000 2.402 65 N HA 0.583 5.323 4.740 -0.001 0.000 0.294 65 N C -2.528 173.022 175.510 0.067 0.000 1.203 65 N CA -1.674 51.459 53.050 0.139 0.000 0.838 65 N CB 0.175 38.770 38.487 0.179 0.000 1.306 65 N HN 0.206 nan 8.380 nan 0.000 0.510 66 P HA 0.032 nan 4.420 nan 0.000 0.226 66 P C 0.855 178.168 177.300 0.022 0.000 1.146 66 P CA 1.066 64.187 63.100 0.036 0.000 0.773 66 P CB -0.066 31.655 31.700 0.035 0.000 0.772 67 G N -0.920 107.895 108.800 0.024 0.000 3.210 67 G HA2 -0.047 3.913 3.960 -0.001 0.000 0.220 67 G HA3 -0.047 3.913 3.960 -0.001 0.000 0.220 67 G C -0.219 174.673 174.900 -0.014 0.000 1.200 67 G CA -0.118 44.988 45.100 0.009 0.000 0.834 67 G HN 0.062 nan 8.290 nan 0.000 0.524 68 D N -1.086 119.302 120.400 -0.020 0.000 2.716 68 D HA -0.149 4.491 4.640 -0.001 0.000 0.239 68 D C -0.242 176.007 176.300 -0.084 0.000 1.125 68 D CA 0.626 54.600 54.000 -0.042 0.000 0.681 68 D CB -1.331 39.448 40.800 -0.035 0.000 1.070 68 D HN 0.206 nan 8.370 nan 0.000 0.432 69 V N 0.309 120.154 119.914 -0.115 0.000 2.638 69 V HA 0.524 4.643 4.120 -0.001 0.000 0.306 69 V C 0.364 176.264 176.094 -0.322 0.000 1.052 69 V CA -0.705 61.453 62.300 -0.238 0.000 0.885 69 V CB 2.387 34.058 31.823 -0.253 0.000 0.999 69 V HN 0.346 nan 8.190 nan 0.000 0.424 70 c N 4.238 122.593 118.600 -0.409 0.000 2.507 70 c HA 0.758 5.328 4.570 -0.001 0.000 0.319 70 c C -0.920 172.834 174.090 -0.560 0.000 1.208 70 c CA -1.023 55.070 56.329 -0.394 0.000 1.619 70 c CB 1.187 43.580 42.510 -0.196 0.000 2.230 70 c HN 0.772 nan 8.230 nan 0.000 0.492 71 Y N 0.925 120.982 120.300 -0.404 0.000 2.350 71 Y HA 0.480 5.029 4.550 -0.001 0.000 0.338 71 Y C -0.380 175.440 175.900 -0.133 0.000 0.961 71 Y CA -0.531 57.391 58.100 -0.297 0.000 1.100 71 Y CB 1.040 39.243 38.460 -0.428 0.000 1.179 71 Y HN 0.729 nan 8.280 nan 0.000 0.454 72 Y N 2.194 122.497 120.300 0.006 0.000 2.328 72 Y HA 0.557 5.106 4.550 -0.001 0.000 0.336 72 Y C 0.492 176.373 175.900 -0.032 0.000 0.960 72 Y CA -0.781 57.297 58.100 -0.036 0.000 1.134 72 Y CB 1.318 39.740 38.460 -0.063 0.000 1.166 72 Y HN 0.830 nan 8.280 nan 0.000 0.464 73 A N 3.651 125.970 122.820 -0.834 0.000 2.704 73 A HA -0.246 4.074 4.320 -0.001 0.000 0.299 73 A C 0.466 177.872 177.584 -0.297 0.000 1.507 73 A CA 1.479 53.109 52.037 -0.678 0.000 0.776 73 A CB -2.108 16.332 19.000 -0.934 0.000 1.027 73 A HN 0.687 nan 8.150 nan 0.000 0.475 74 S N -1.807 113.802 115.700 -0.151 0.000 2.754 74 S HA 0.415 4.884 4.470 -0.001 0.000 0.247 74 S C 0.628 175.156 174.600 -0.121 0.000 1.031 74 S CA 0.347 58.497 58.200 -0.084 0.000 1.014 74 S CB 0.365 63.593 63.200 0.046 0.000 0.918 74 S HN 0.805 nan 8.310 nan 0.000 0.519 75 R N 1.051 121.497 120.500 -0.090 0.000 2.892 75 R HA 0.394 4.734 4.340 -0.001 0.000 0.093 75 R C -0.908 175.351 176.300 -0.068 0.000 0.584 75 R CA -0.349 55.708 56.100 -0.072 0.000 0.395 75 R CB 0.220 30.518 30.300 -0.004 0.000 0.346 75 R HN 0.131 nan 8.270 nan 0.000 0.322 76 N N 0.328 119.000 118.700 -0.047 0.000 2.536 76 N HA 0.168 4.908 4.740 -0.001 0.000 0.286 76 N C -1.569 173.929 175.510 -0.021 0.000 1.577 76 N CA -0.177 52.846 53.050 -0.044 0.000 0.883 76 N CB 0.753 39.217 38.487 -0.038 0.000 1.390 76 N HN 0.225 nan 8.380 nan 0.000 0.491 77 D N 1.489 121.879 120.400 -0.017 0.000 2.423 77 D HA 0.311 4.950 4.640 -0.001 0.000 0.255 77 D C 0.261 176.570 176.300 0.016 0.000 1.174 77 D CA 0.353 54.388 54.000 0.058 0.000 1.008 77 D CB 1.232 42.131 40.800 0.164 0.000 1.101 77 D HN 0.283 nan 8.370 nan 0.000 0.516 78 K N -2.145 118.330 120.400 0.124 0.000 2.507 78 K HA 0.695 5.014 4.320 -0.001 0.000 0.284 78 K C -1.338 175.345 176.600 0.138 0.000 1.038 78 K CA -0.925 55.379 56.287 0.029 0.000 0.903 78 K CB 1.466 33.925 32.500 -0.068 0.000 1.531 78 K HN 0.372 nan 8.250 nan 0.000 0.430 79 S N -0.461 115.234 115.700 -0.008 0.000 2.569 79 S HA 0.607 5.077 4.470 -0.001 0.000 0.280 79 S C -1.463 172.970 174.600 -0.278 0.000 1.111 79 S CA -0.782 57.452 58.200 0.057 0.000 0.887 79 S CB 0.704 64.062 63.200 0.264 0.000 1.095 79 S HN 0.545 nan 8.310 nan 0.000 0.476 80 Y N -0.114 119.945 120.300 -0.400 0.000 2.425 80 Y HA 0.680 5.229 4.550 -0.001 0.000 0.344 80 Y C -1.141 174.515 175.900 -0.406 0.000 0.969 80 Y CA -0.512 57.410 58.100 -0.297 0.000 1.052 80 Y CB 1.669 39.750 38.460 -0.631 0.000 1.215 80 Y HN 0.802 nan 8.280 nan 0.000 0.451 81 W N 3.021 124.489 121.300 0.280 0.000 2.950 81 W HA 0.661 5.321 4.660 -0.000 0.000 0.340 81 W C -1.257 175.423 176.519 0.269 0.000 1.139 81 W CA -0.988 56.518 57.345 0.269 0.000 1.188 81 W CB 0.947 30.607 29.460 0.333 0.000 1.426 81 W HN 0.211 nan 8.180 nan 0.000 0.531 82 L N 2.876 124.346 121.223 0.411 0.000 2.461 82 L HA 0.275 4.614 4.340 -0.001 0.000 0.272 82 L C 0.916 177.978 176.870 0.320 0.000 1.197 82 L CA 0.269 55.286 54.840 0.294 0.000 0.836 82 L CB 0.370 42.512 42.059 0.139 0.000 1.105 82 L HN 0.626 nan 8.230 nan 0.000 0.477 83 S N 0.203 116.063 115.700 0.267 0.000 2.759 83 S HA 0.714 5.183 4.470 -0.001 0.000 0.310 83 S C -0.160 174.544 174.600 0.172 0.000 1.123 83 S CA -0.446 57.905 58.200 0.252 0.000 0.959 83 S CB 1.938 65.336 63.200 0.330 0.000 1.172 83 S HN 0.684 nan 8.310 nan 0.000 0.539 84 T N -2.309 112.331 114.554 0.144 0.000 2.893 84 T HA 0.462 4.812 4.350 -0.001 0.000 0.281 84 T C 1.164 175.882 174.700 0.028 0.000 1.027 84 T CA 0.134 62.264 62.100 0.050 0.000 0.953 84 T CB 0.172 69.027 68.868 -0.021 0.000 1.434 84 T HN 0.920 nan 8.240 nan 0.000 0.597 85 T N -1.834 112.701 114.554 -0.032 0.000 3.169 85 T HA 0.447 4.796 4.350 -0.001 0.000 0.250 85 T C 0.972 175.620 174.700 -0.087 0.000 1.111 85 T CA -0.082 61.987 62.100 -0.052 0.000 1.010 85 T CB -0.899 67.936 68.868 -0.055 0.000 0.984 85 T HN 0.969 nan 8.240 nan 0.000 0.537 86 A N 3.961 126.686 122.820 -0.158 0.000 2.587 86 A HA 0.378 4.697 4.320 -0.001 0.000 0.235 86 A C -1.486 176.048 177.584 -0.084 0.000 1.044 86 A CA -1.049 50.804 52.037 -0.306 0.000 0.754 86 A CB -0.283 18.139 19.000 -0.964 0.000 0.968 86 A HN 0.425 nan 8.150 nan 0.000 0.509 87 P HA 0.026 nan 4.420 nan 0.000 0.267 87 P C -0.355 177.034 177.300 0.148 0.000 1.200 87 P CA -0.133 62.983 63.100 0.027 0.000 0.772 87 P CB 0.400 32.107 31.700 0.012 0.000 0.855 88 L N 4.638 125.854 121.223 -0.011 0.000 2.584 88 L HA 0.084 4.423 4.340 -0.001 0.000 0.272 88 L C -1.241 175.674 176.870 0.074 0.000 1.195 88 L CA -0.670 54.138 54.840 -0.053 0.000 0.920 88 L CB -0.605 41.331 42.059 -0.206 0.000 1.173 88 L HN 0.357 nan 8.230 nan 0.000 0.489 89 P HA 0.156 nan 4.420 nan 0.000 0.277 89 P C 0.490 177.868 177.300 0.130 0.000 1.240 89 P CA -0.682 62.492 63.100 0.124 0.000 0.798 89 P CB 1.209 32.950 31.700 0.068 0.000 0.979 90 M N 0.595 120.231 119.600 0.061 0.000 2.394 90 M HA 0.066 4.546 4.480 -0.001 0.000 0.264 90 M C 1.136 177.431 176.300 -0.007 0.000 1.073 90 M CA 1.415 56.740 55.300 0.042 0.000 1.111 90 M CB -0.942 31.665 32.600 0.011 0.000 1.401 90 M HN 0.515 nan 8.290 nan 0.000 0.448 91 M N -2.300 117.230 119.600 -0.117 0.000 2.622 91 M HA 0.571 5.051 4.480 -0.001 0.000 0.276 91 M C -2.830 173.121 176.300 -0.581 0.000 1.265 91 M CA -1.936 53.138 55.300 -0.377 0.000 0.850 91 M CB 1.312 33.787 32.600 -0.208 0.000 1.720 91 M HN -0.363 nan 8.290 nan 0.000 0.465 92 P HA 0.098 nan 4.420 nan 0.000 0.265 92 P C -0.677 176.468 177.300 -0.257 0.000 1.187 92 P CA -0.325 62.465 63.100 -0.516 0.000 0.766 92 P CB 0.314 31.814 31.700 -0.334 0.000 0.820 93 V N 0.283 120.069 119.914 -0.214 0.000 2.509 93 V HA 0.798 4.917 4.120 -0.001 0.000 0.284 93 V C -0.012 176.020 176.094 -0.103 0.000 1.047 93 V CA -1.032 61.178 62.300 -0.151 0.000 0.952 93 V CB 0.968 32.671 31.823 -0.199 0.000 0.988 93 V HN 0.594 nan 8.190 nan 0.000 0.469 94 A N 2.451 125.233 122.820 -0.063 0.000 2.340 94 A HA 0.740 5.060 4.320 -0.001 0.000 0.331 94 A C 0.411 177.980 177.584 -0.025 0.000 1.140 94 A CA -0.084 51.927 52.037 -0.043 0.000 0.801 94 A CB 0.675 19.650 19.000 -0.041 0.000 1.234 94 A HN 1.158 nan 8.150 nan 0.000 0.469 95 E N -0.371 119.820 120.200 -0.015 0.000 3.422 95 E HA -0.387 3.963 4.350 -0.001 0.000 0.426 95 E C 1.100 177.688 176.600 -0.020 0.000 1.588 95 E CA 1.907 58.302 56.400 -0.008 0.000 1.437 95 E CB -0.717 28.979 29.700 -0.008 0.000 1.496 95 E HN 0.867 nan 8.360 nan 0.000 0.445 96 E N 1.169 121.359 120.200 -0.017 0.000 2.160 96 E HA -0.177 4.172 4.350 -0.001 0.000 0.195 96 E C 1.317 177.908 176.600 -0.016 0.000 0.991 96 E CA 1.930 58.316 56.400 -0.023 0.000 0.810 96 E CB -0.211 29.481 29.700 -0.013 0.000 0.742 96 E HN 0.322 nan 8.360 nan 0.000 0.466 97 D N -0.476 119.926 120.400 0.003 0.000 2.350 97 D HA -0.075 4.564 4.640 -0.001 0.000 0.216 97 D C 1.681 178.040 176.300 0.100 0.000 0.968 97 D CA 0.465 54.492 54.000 0.047 0.000 0.894 97 D CB 0.005 40.832 40.800 0.044 0.000 0.909 97 D HN 0.373 nan 8.370 nan 0.000 0.520 98 I N 0.327 120.907 120.570 0.016 0.000 2.353 98 I HA -0.164 4.006 4.170 -0.001 0.000 0.248 98 I C 2.585 178.685 176.117 -0.029 0.000 1.119 98 I CA 0.356 61.651 61.300 -0.009 0.000 1.417 98 I CB -0.094 37.828 38.000 -0.131 0.000 1.078 98 I HN -0.122 nan 8.210 nan 0.000 0.421 99 R N 1.181 121.605 120.500 -0.126 0.000 2.159 99 R HA -0.221 4.118 4.340 -0.001 0.000 0.252 99 R C -0.609 175.643 176.300 -0.080 0.000 1.144 99 R CA 2.307 58.314 56.100 -0.154 0.000 0.961 99 R CB -1.311 28.930 30.300 -0.099 0.000 0.877 99 R HN 0.262 nan 8.270 nan 0.000 0.444 100 P HA -0.090 nan 4.420 nan 0.000 0.230 100 P C 0.063 177.211 177.300 -0.254 0.000 1.158 100 P CA 1.127 64.127 63.100 -0.167 0.000 0.769 100 P CB 0.015 31.571 31.700 -0.239 0.000 0.807 101 Y N -1.240 119.031 120.300 -0.049 0.000 2.510 101 Y HA 0.094 4.643 4.550 -0.001 0.000 0.273 101 Y C 1.141 177.040 175.900 -0.001 0.000 1.119 101 Y CA -0.120 57.977 58.100 -0.005 0.000 1.286 101 Y CB 0.121 38.576 38.460 -0.008 0.000 1.061 101 Y HN -0.164 nan 8.280 nan 0.000 0.542 102 I N 0.191 120.794 120.570 0.055 0.000 2.342 102 I HA 0.092 4.262 4.170 -0.001 0.000 0.291 102 I C 0.692 176.892 176.117 0.139 0.000 1.010 102 I CA -0.587 60.752 61.300 0.066 0.000 1.308 102 I CB 0.863 38.746 38.000 -0.195 0.000 1.400 102 I HN -0.095 nan 8.210 nan 0.000 0.488 103 S N 7.041 122.867 115.700 0.209 0.000 2.568 103 S HA 0.261 4.730 4.470 -0.001 0.000 0.282 103 S C 0.273 174.984 174.600 0.186 0.000 1.338 103 S CA -0.317 57.992 58.200 0.182 0.000 1.045 103 S CB 0.458 63.786 63.200 0.213 0.000 0.873 103 S HN 0.435 nan 8.310 nan 0.000 0.516 104 R N 1.312 121.861 120.500 0.082 0.000 2.758 104 R HA 0.698 5.037 4.340 -0.001 0.000 0.265 104 R C -0.251 176.071 176.300 0.037 0.000 1.016 104 R CA -0.615 55.475 56.100 -0.017 0.000 1.040 104 R CB 0.526 30.755 30.300 -0.118 0.000 1.152 104 R HN 0.896 nan 8.270 nan 0.000 0.503 105 c N -2.304 116.283 118.600 -0.022 0.000 3.241 105 c HA 0.843 5.412 4.570 -0.001 0.000 0.312 105 c C -0.479 173.528 174.090 -0.139 0.000 1.350 105 c CA -0.858 55.406 56.329 -0.108 0.000 1.415 105 c CB 1.891 44.317 42.510 -0.139 0.000 1.770 105 c HN 0.646 nan 8.230 nan 0.000 0.466 106 S N 0.050 115.618 115.700 -0.220 0.000 2.541 106 S HA 0.747 5.217 4.470 -0.001 0.000 0.280 106 S C -1.036 173.367 174.600 -0.329 0.000 1.112 106 S CA -0.459 57.602 58.200 -0.232 0.000 0.925 106 S CB 1.811 64.918 63.200 -0.155 0.000 1.067 106 S HN 0.827 nan 8.310 nan 0.000 0.479 107 V N 2.390 122.002 119.914 -0.504 0.000 2.384 107 V HA 0.475 4.595 4.120 -0.001 0.000 0.287 107 V C -0.393 175.482 176.094 -0.365 0.000 1.020 107 V CA -0.535 61.422 62.300 -0.572 0.000 0.850 107 V CB 0.746 31.837 31.823 -1.219 0.000 0.987 107 V HN 1.061 nan 8.190 nan 0.000 0.436 108 c N 3.330 121.809 118.600 -0.202 0.000 2.561 108 c HA 0.515 5.084 4.570 -0.001 0.000 0.319 108 c C 0.241 174.299 174.090 -0.054 0.000 1.198 108 c CA -1.151 55.117 56.329 -0.102 0.000 1.665 108 c CB 1.129 43.611 42.510 -0.048 0.000 2.258 108 c HN 0.835 nan 8.230 nan 0.000 0.493 109 E N 1.310 121.495 120.200 -0.024 0.000 2.257 109 E HA 0.468 4.818 4.350 -0.001 0.000 0.278 109 E C -0.075 176.545 176.600 0.033 0.000 1.049 109 E CA 0.067 56.473 56.400 0.008 0.000 0.876 109 E CB 0.866 30.573 29.700 0.012 0.000 1.035 109 E HN 0.813 nan 8.360 nan 0.000 0.419 110 A N 4.977 127.839 122.820 0.070 0.000 2.311 110 A HA 0.481 4.800 4.320 -0.001 0.000 0.334 110 A C -1.798 175.862 177.584 0.127 0.000 1.139 110 A CA -1.256 50.828 52.037 0.079 0.000 0.830 110 A CB 0.764 19.807 19.000 0.072 0.000 1.234 110 A HN 0.498 nan 8.150 nan 0.000 0.483 111 P HA 0.183 nan 4.420 nan 0.000 0.226 111 P C 0.349 177.697 177.300 0.081 0.000 1.161 111 P CA 1.394 64.544 63.100 0.085 0.000 0.804 111 P CB 0.425 32.132 31.700 0.011 0.000 0.829 112 A N -0.693 122.068 122.820 -0.097 0.000 2.564 112 A HA 0.560 4.880 4.320 -0.001 0.000 0.288 112 A C -0.746 176.514 177.584 -0.539 0.000 1.164 112 A CA -0.570 51.199 52.037 -0.445 0.000 0.712 112 A CB 1.192 19.943 19.000 -0.416 0.000 1.303 112 A HN -0.170 nan 8.150 nan 0.000 0.418 113 V N 0.423 119.893 119.914 -0.741 0.000 2.775 113 V HA 0.519 4.639 4.120 -0.001 0.000 0.299 113 V C 0.784 176.793 176.094 -0.142 0.000 1.062 113 V CA 0.298 62.359 62.300 -0.398 0.000 1.063 113 V CB 1.010 32.646 31.823 -0.311 0.000 0.994 113 V HN 1.282 nan 8.190 nan 0.000 0.483 114 A N 5.771 128.581 122.820 -0.016 0.000 2.330 114 A HA 0.912 5.232 4.320 -0.001 0.000 0.327 114 A C -0.515 177.112 177.584 0.073 0.000 1.155 114 A CA -0.628 51.434 52.037 0.042 0.000 0.803 114 A CB 0.921 19.902 19.000 -0.032 0.000 1.208 114 A HN 0.970 nan 8.150 nan 0.000 0.477 115 I N -1.444 119.176 120.570 0.082 0.000 3.145 115 I HA 0.945 5.115 4.170 -0.001 0.000 0.313 115 I C -0.194 175.845 176.117 -0.130 0.000 1.122 115 I CA -1.282 60.010 61.300 -0.013 0.000 0.987 115 I CB 2.303 40.264 38.000 -0.064 0.000 1.236 115 I HN 0.665 nan 8.210 nan 0.000 0.453 116 A N 2.565 125.307 122.820 -0.130 0.000 2.350 116 A HA 0.834 5.153 4.320 -0.001 0.000 0.324 116 A C -0.584 176.847 177.584 -0.256 0.000 1.118 116 A CA -0.566 51.340 52.037 -0.218 0.000 0.783 116 A CB 1.575 20.503 19.000 -0.120 0.000 1.236 116 A HN 1.120 nan 8.150 nan 0.000 0.457 117 V N 0.055 119.740 119.914 -0.382 0.000 2.735 117 V HA 0.710 4.830 4.120 -0.001 0.000 0.310 117 V C -0.753 175.066 176.094 -0.459 0.000 1.061 117 V CA -0.696 61.425 62.300 -0.297 0.000 0.913 117 V CB 1.640 33.327 31.823 -0.226 0.000 1.005 117 V HN 0.885 nan 8.190 nan 0.000 0.428 118 H N 2.726 121.777 119.070 -0.032 0.000 2.538 118 H HA 0.443 4.998 4.556 -0.001 0.000 0.353 118 H C 0.551 175.874 175.328 -0.007 0.000 1.109 118 H CA 0.117 56.165 56.048 -0.001 0.000 1.192 118 H CB 2.469 32.249 29.762 0.029 0.000 1.555 118 H HN 0.882 nan 8.280 nan 0.000 0.518 119 S N 1.541 117.296 115.700 0.092 0.000 2.486 119 S HA -0.076 4.393 4.470 -0.001 0.000 0.220 119 S C 0.583 175.218 174.600 0.058 0.000 1.011 119 S CA -0.053 58.175 58.200 0.047 0.000 0.921 119 S CB 0.112 63.314 63.200 0.002 0.000 0.785 119 S HN 0.726 nan 8.310 nan 0.000 0.517 120 Q N 0.656 120.508 119.800 0.088 0.000 2.453 120 Q HA -0.211 4.128 4.340 -0.001 0.000 0.294 120 Q C -0.821 175.203 176.000 0.039 0.000 1.295 120 Q CA 1.107 56.951 55.803 0.068 0.000 0.853 120 Q CB -1.822 26.944 28.738 0.047 0.000 1.193 120 Q HN 0.823 nan 8.270 nan 0.000 0.461 121 D N -2.567 117.851 120.400 0.031 0.000 2.639 121 D HA 0.322 4.962 4.640 -0.001 0.000 0.271 121 D C 0.731 177.023 176.300 -0.014 0.000 1.254 121 D CA 0.006 54.008 54.000 0.002 0.000 0.810 121 D CB 1.345 42.144 40.800 -0.002 0.000 1.351 121 D HN -0.083 nan 8.370 nan 0.000 0.427 122 V N -0.562 119.330 119.914 -0.037 0.000 2.809 122 V HA 0.107 4.227 4.120 -0.001 0.000 0.256 122 V C 0.923 176.983 176.094 -0.056 0.000 1.080 122 V CA 1.131 63.399 62.300 -0.052 0.000 1.102 122 V CB -1.143 30.638 31.823 -0.071 0.000 0.705 122 V HN 0.461 nan 8.190 nan 0.000 0.475 123 S N 0.274 115.944 115.700 -0.051 0.000 2.601 123 S HA 0.583 5.053 4.470 -0.001 0.000 0.271 123 S C -0.194 174.354 174.600 -0.087 0.000 1.305 123 S CA -0.637 57.523 58.200 -0.066 0.000 1.022 123 S CB 0.978 64.145 63.200 -0.054 0.000 0.940 123 S HN 0.332 nan 8.310 nan 0.000 0.525 124 I N 3.605 124.101 120.570 -0.122 0.000 2.441 124 I HA 0.261 4.430 4.170 -0.001 0.000 0.287 124 I C -1.678 174.325 176.117 -0.189 0.000 1.049 124 I CA -2.074 59.137 61.300 -0.149 0.000 1.381 124 I CB 0.729 38.635 38.000 -0.157 0.000 1.409 124 I HN 0.557 nan 8.210 nan 0.000 0.523 125 P HA 0.135 nan 4.420 nan 0.000 0.274 125 P C -0.963 176.228 177.300 -0.181 0.000 1.231 125 P CA -0.167 62.854 63.100 -0.131 0.000 0.790 125 P CB 0.545 32.193 31.700 -0.087 0.000 0.951 126 H N -0.616 118.409 119.070 -0.076 0.000 2.562 126 H HA 0.198 4.753 4.556 -0.001 0.000 0.352 126 H C 0.326 175.588 175.328 -0.110 0.000 1.125 126 H CA 0.062 56.065 56.048 -0.075 0.000 1.379 126 H CB 0.319 30.045 29.762 -0.060 0.000 1.464 126 H HN 0.405 nan 8.280 nan 0.000 0.563 127 c N 4.162 122.782 118.600 0.034 0.000 2.604 127 c HA 0.182 4.751 4.570 -0.001 0.000 0.396 127 c C -1.647 172.394 174.090 -0.081 0.000 1.282 127 c CA -1.049 55.246 56.329 -0.056 0.000 2.292 127 c CB -0.036 42.487 42.510 0.021 0.000 2.633 127 c HN 0.696 nan 8.230 nan 0.000 0.620 128 P HA 0.215 nan 4.420 nan 0.000 0.269 128 P C -0.775 176.510 177.300 -0.025 0.000 1.215 128 P CA 0.119 63.037 63.100 -0.305 0.000 0.780 128 P CB 0.362 31.582 31.700 -0.799 0.000 0.898 129 A N 2.291 125.125 122.820 0.023 0.000 2.548 129 A HA 0.398 4.718 4.320 -0.001 0.000 0.247 129 A C 1.448 179.178 177.584 0.243 0.000 1.067 129 A CA 0.834 52.927 52.037 0.095 0.000 0.757 129 A CB -1.486 17.539 19.000 0.042 0.000 0.996 129 A HN 0.892 nan 8.150 nan 0.000 0.504 130 G N 0.712 109.638 108.800 0.210 0.000 2.157 130 G HA2 -0.208 3.752 3.960 -0.001 0.000 0.239 130 G HA3 -0.208 3.752 3.960 -0.001 0.000 0.239 130 G C -0.358 174.647 174.900 0.176 0.000 0.982 130 G CA 0.249 45.455 45.100 0.176 0.000 0.650 130 G HN 0.846 nan 8.290 nan 0.000 0.527 131 W N 0.964 122.242 121.300 -0.037 0.000 2.736 131 W HA 0.767 5.426 4.660 -0.001 0.000 0.335 131 W C 0.567 177.060 176.519 -0.044 0.000 1.059 131 W CA -1.195 56.120 57.345 -0.049 0.000 1.226 131 W CB 0.938 30.361 29.460 -0.061 0.000 1.416 131 W HN 0.386 nan 8.180 nan 0.000 0.505 132 R N 0.743 121.331 120.500 0.147 0.000 2.668 132 R HA 0.783 5.122 4.340 -0.001 0.000 0.279 132 R C -0.052 176.284 176.300 0.060 0.000 0.976 132 R CA -0.827 55.319 56.100 0.078 0.000 0.978 132 R CB 1.763 32.081 30.300 0.030 0.000 1.133 132 R HN 0.312 nan 8.270 nan 0.000 0.484 133 S N 1.642 117.362 115.700 0.032 0.000 2.548 133 S HA 0.214 4.683 4.470 -0.001 0.000 0.277 133 S C 0.707 175.312 174.600 0.007 0.000 1.315 133 S CA -0.745 57.453 58.200 -0.004 0.000 1.050 133 S CB 0.462 63.661 63.200 -0.003 0.000 0.918 133 S HN 0.688 nan 8.310 nan 0.000 0.497 134 L N 2.990 124.191 121.223 -0.036 0.000 2.500 134 L HA 0.432 4.772 4.340 -0.001 0.000 0.219 134 L C -0.071 176.967 176.870 0.279 0.000 1.057 134 L CA -0.173 54.710 54.840 0.071 0.000 0.854 134 L CB 0.205 42.252 42.059 -0.020 0.000 1.078 134 L HN 0.866 nan 8.230 nan 0.000 0.480 135 W N -1.045 120.269 121.300 0.023 0.000 3.064 135 W HA 0.598 5.257 4.660 -0.001 0.000 0.328 135 W C -2.107 174.415 176.519 0.006 0.000 1.210 135 W CA -1.354 56.004 57.345 0.021 0.000 1.178 135 W CB 0.043 29.527 29.460 0.039 0.000 1.416 135 W HN -0.301 nan 8.180 nan 0.000 0.568 136 I N 2.219 122.995 120.570 0.344 0.000 2.603 136 I HA 0.940 5.110 4.170 -0.001 0.000 0.300 136 I C 0.537 176.805 176.117 0.252 0.000 1.017 136 I CA -0.568 60.832 61.300 0.166 0.000 1.098 136 I CB 1.893 39.920 38.000 0.045 0.000 1.279 136 I HN 0.915 nan 8.210 nan 0.000 0.437 137 G N 2.990 111.861 108.800 0.118 0.000 2.588 137 G HA2 0.492 4.451 3.960 -0.001 0.000 0.281 137 G HA3 0.492 4.451 3.960 -0.001 0.000 0.281 137 G C -2.151 172.688 174.900 -0.101 0.000 1.223 137 G CA -0.371 44.812 45.100 0.138 0.000 0.871 137 G HN 0.331 nan 8.290 nan 0.000 0.492 138 Y N 0.253 120.780 120.300 0.379 0.000 2.468 138 Y HA 0.572 5.122 4.550 -0.001 0.000 0.342 138 Y C 0.538 176.845 175.900 0.678 0.000 1.021 138 Y CA -0.723 57.650 58.100 0.455 0.000 1.079 138 Y CB 2.468 41.169 38.460 0.401 0.000 1.226 138 Y HN 0.285 nan 8.280 nan 0.000 0.460 139 S N 3.387 119.567 115.700 0.799 0.000 2.686 139 S HA 0.083 4.553 4.470 -0.001 0.000 0.324 139 S C -0.765 174.255 174.600 0.701 0.000 1.172 139 S CA -0.263 58.362 58.200 0.709 0.000 1.127 139 S CB -0.891 62.610 63.200 0.501 0.000 1.338 139 S HN 0.405 nan 8.310 nan 0.000 0.547 140 F N 4.676 124.782 119.950 0.260 0.000 2.413 140 F HA 0.367 4.894 4.527 -0.000 0.000 0.359 140 F C 0.439 176.125 175.800 -0.190 0.000 1.122 140 F CA -1.374 56.423 58.000 -0.338 0.000 1.160 140 F CB 0.473 39.250 39.000 -0.372 0.000 1.146 140 F HN 0.397 nan 8.300 nan 0.000 0.514 141 L N 6.975 127.946 121.223 -0.419 0.000 2.262 141 L HA 0.370 4.709 4.340 -0.001 0.000 0.197 141 L C 0.161 176.685 176.870 -0.575 0.000 1.073 141 L CA 1.264 55.868 54.840 -0.394 0.000 0.800 141 L CB -0.172 41.780 42.059 -0.179 0.000 0.987 141 L HN 0.681 nan 8.230 nan 0.000 0.470 142 M N -2.262 116.995 119.600 -0.572 0.000 3.331 142 M HA 0.436 4.915 4.480 -0.001 0.000 0.281 142 M C -1.641 174.518 176.300 -0.235 0.000 1.338 142 M CA -0.830 54.120 55.300 -0.584 0.000 0.827 142 M CB 2.282 34.509 32.600 -0.622 0.000 1.674 142 M HN 0.162 nan 8.290 nan 0.000 0.477 143 H N -1.273 117.672 119.070 -0.210 0.000 3.042 143 H HA 0.793 5.349 4.556 -0.001 0.000 0.346 143 H C -2.006 173.324 175.328 0.002 0.000 1.294 143 H CA -0.322 55.782 56.048 0.093 0.000 1.141 143 H CB 1.776 31.424 29.762 -0.189 0.000 1.872 143 H HN 1.017 nan 8.280 nan 0.000 0.541 144 T N -1.489 113.304 114.554 0.399 0.000 2.868 144 T HA 0.823 5.172 4.350 -0.001 0.000 0.306 144 T C -0.343 174.603 174.700 0.410 0.000 1.224 144 T CA -0.008 62.245 62.100 0.255 0.000 1.012 144 T CB 2.260 71.303 68.868 0.291 0.000 1.221 144 T HN 1.091 nan 8.240 nan 0.000 0.499 145 A N 1.397 124.390 122.820 0.289 0.000 2.686 145 A HA 0.972 5.292 4.320 -0.001 0.000 0.178 145 A C 0.601 178.324 177.584 0.232 0.000 1.076 145 A CA -0.130 52.110 52.037 0.339 0.000 1.681 145 A CB -0.331 18.970 19.000 0.502 0.000 2.250 145 A HN 1.906 nan 8.150 nan 0.000 0.846 146 A N -0.018 122.968 122.820 0.278 0.000 2.567 146 A HA 0.487 4.806 4.320 -0.001 0.000 0.240 146 A C 1.648 179.310 177.584 0.130 0.000 1.053 146 A CA 1.348 53.493 52.037 0.180 0.000 0.755 146 A CB -1.298 17.833 19.000 0.219 0.000 0.978 146 A HN 2.707 nan 8.150 nan 0.000 0.507 147 G N 2.186 111.035 108.800 0.082 0.000 2.611 147 G HA2 -0.330 3.629 3.960 -0.001 0.000 0.301 147 G HA3 -0.330 3.629 3.960 -0.001 0.000 0.301 147 G C 0.351 175.295 174.900 0.073 0.000 1.233 147 G CA 1.008 46.146 45.100 0.065 0.000 0.993 147 G HN 1.761 nan 8.290 nan 0.000 0.553 148 D N 0.523 120.954 120.400 0.052 0.000 2.571 148 D HA 0.256 4.896 4.640 -0.001 0.000 0.239 148 D C 0.176 176.471 176.300 -0.010 0.000 1.267 148 D CA -0.056 53.968 54.000 0.039 0.000 0.823 148 D CB 0.165 40.978 40.800 0.022 0.000 1.056 148 D HN 0.423 nan 8.370 nan 0.000 0.494 149 E N 0.357 120.561 120.200 0.007 0.000 2.349 149 E HA 0.630 4.979 4.350 -0.001 0.000 0.262 149 E C 0.735 177.240 176.600 -0.159 0.000 1.088 149 E CA -0.216 56.154 56.400 -0.051 0.000 0.899 149 E CB 1.778 31.512 29.700 0.057 0.000 1.044 149 E HN 0.388 nan 8.360 nan 0.000 0.420 150 G N -0.819 107.711 108.800 -0.450 0.000 2.513 150 G HA2 0.466 4.426 3.960 -0.001 0.000 0.182 150 G HA3 0.466 4.426 3.960 -0.001 0.000 0.182 150 G C -0.390 173.871 174.900 -1.066 0.000 1.190 150 G CA 0.128 44.713 45.100 -0.858 0.000 0.987 150 G HN 0.799 nan 8.290 nan 0.000 0.479 151 G N -2.133 105.861 108.800 -1.344 0.000 2.348 151 G HA2 0.830 4.789 3.960 -0.001 0.000 0.296 151 G HA3 0.830 4.789 3.960 -0.001 0.000 0.296 151 G C -0.380 173.855 174.900 -1.108 0.000 1.258 151 G CA 0.832 45.324 45.100 -1.012 0.000 0.868 151 G HN 2.171 nan 8.290 nan 0.000 0.488 152 G N -1.509 106.903 108.800 -0.647 0.000 2.608 152 G HA2 0.597 4.557 3.960 -0.001 0.000 0.291 152 G HA3 0.597 4.557 3.960 -0.001 0.000 0.291 152 G C -1.699 172.991 174.900 -0.350 0.000 1.425 152 G CA -0.449 44.327 45.100 -0.540 0.000 0.787 152 G HN 0.515 nan 8.290 nan 0.000 0.484 153 Q N -0.191 119.400 119.800 -0.348 0.000 2.248 153 Q HA 0.600 4.939 4.340 -0.001 0.000 0.263 153 Q C -0.144 175.767 176.000 -0.148 0.000 1.007 153 Q CA -0.795 54.887 55.803 -0.203 0.000 0.877 153 Q CB 1.791 30.429 28.738 -0.167 0.000 1.315 153 Q HN 0.519 nan 8.270 nan 0.000 0.454 154 S N 1.050 116.708 115.700 -0.071 0.000 2.499 154 S HA 0.200 4.669 4.470 -0.001 0.000 0.275 154 S C 1.190 175.789 174.600 -0.002 0.000 1.257 154 S CA -0.416 57.757 58.200 -0.044 0.000 1.050 154 S CB 0.104 63.296 63.200 -0.013 0.000 0.937 154 S HN 0.587 nan 8.310 nan 0.000 0.490 155 L N 4.925 126.132 121.223 -0.026 0.000 2.353 155 L HA -0.004 4.336 4.340 -0.001 0.000 0.220 155 L C 2.143 179.122 176.870 0.181 0.000 1.133 155 L CA 0.587 55.441 54.840 0.024 0.000 0.798 155 L CB -0.294 41.690 42.059 -0.124 0.000 0.922 155 L HN 0.637 nan 8.230 nan 0.000 0.445 156 V N -1.708 118.256 119.914 0.084 0.000 3.506 156 V HA 0.053 4.172 4.120 -0.001 0.000 0.263 156 V C 1.255 177.382 176.094 0.056 0.000 1.203 156 V CA 0.149 62.484 62.300 0.058 0.000 1.133 156 V CB 0.537 32.371 31.823 0.018 0.000 0.802 156 V HN 0.332 nan 8.190 nan 0.000 0.459 157 S N 0.288 116.036 115.700 0.079 0.000 2.565 157 S HA 0.316 4.785 4.470 -0.001 0.000 0.274 157 S C -1.344 173.329 174.600 0.121 0.000 1.309 157 S CA -0.922 57.331 58.200 0.089 0.000 1.043 157 S CB 1.406 64.659 63.200 0.088 0.000 0.939 157 S HN 0.250 nan 8.310 nan 0.000 0.504 158 P HA 0.033 nan 4.420 nan 0.000 0.225 158 P C 1.323 178.831 177.300 0.346 0.000 1.148 158 P CA 0.815 64.005 63.100 0.150 0.000 0.779 158 P CB -0.140 31.636 31.700 0.127 0.000 0.780 159 G N -0.031 108.945 108.800 0.295 0.000 2.509 159 G HA2 -0.200 3.759 3.960 -0.001 0.000 0.218 159 G HA3 -0.200 3.759 3.960 -0.001 0.000 0.218 159 G C 1.373 176.466 174.900 0.321 0.000 1.124 159 G CA 0.893 46.183 45.100 0.316 0.000 0.776 159 G HN 0.414 nan 8.290 nan 0.000 0.547 160 S N -1.926 113.950 115.700 0.294 0.000 2.593 160 S HA 0.164 4.634 4.470 -0.001 0.000 0.217 160 S C 0.603 175.498 174.600 0.491 0.000 0.966 160 S CA -0.238 58.153 58.200 0.319 0.000 0.914 160 S CB -0.192 63.154 63.200 0.243 0.000 0.776 160 S HN 0.167 nan 8.310 nan 0.000 0.523 161 c N 2.678 121.567 118.600 0.482 0.000 2.409 161 c HA 0.587 5.156 4.570 -0.001 0.000 0.297 161 c C -0.352 174.119 174.090 0.633 0.000 1.083 161 c CA -1.122 55.520 56.329 0.522 0.000 1.515 161 c CB -1.253 41.449 42.510 0.321 0.000 1.869 161 c HN 0.619 nan 8.230 nan 0.000 0.413 162 L N 5.265 126.833 121.223 0.575 0.000 2.292 162 L HA 0.340 4.680 4.340 -0.001 0.000 0.284 162 L C 1.416 178.556 176.870 0.450 0.000 1.065 162 L CA 0.015 55.119 54.840 0.440 0.000 0.806 162 L CB 1.118 43.388 42.059 0.351 0.000 1.175 162 L HN 0.664 nan 8.230 nan 0.000 0.431 163 E N 0.780 121.129 120.200 0.249 0.000 2.110 163 E HA -0.136 4.214 4.350 -0.001 0.000 0.193 163 E C -0.185 176.607 176.600 0.320 0.000 0.988 163 E CA 0.964 57.502 56.400 0.231 0.000 0.804 163 E CB 0.287 29.992 29.700 0.008 0.000 0.745 163 E HN 0.534 nan 8.360 nan 0.000 0.458 164 D N -0.388 120.154 120.400 0.238 0.000 2.349 164 D HA 0.117 4.757 4.640 -0.001 0.000 0.232 164 D C -1.144 175.221 176.300 0.108 0.000 1.071 164 D CA -0.419 53.681 54.000 0.166 0.000 0.832 164 D CB 0.494 41.331 40.800 0.062 0.000 1.086 164 D HN -0.088 nan 8.370 nan 0.000 0.504 165 F N 4.092 123.892 119.950 -0.249 0.000 2.484 165 F HA 0.312 4.838 4.527 -0.001 0.000 0.360 165 F C -0.039 175.563 175.800 -0.330 0.000 1.101 165 F CA 0.069 57.711 58.000 -0.597 0.000 1.251 165 F CB 0.431 38.624 39.000 -1.345 0.000 1.132 165 F HN 0.058 nan 8.300 nan 0.000 0.570 166 R N 5.037 124.785 120.500 -1.254 0.000 2.533 166 R HA 0.374 4.713 4.340 -0.001 0.000 0.288 166 R C 0.348 176.125 176.300 -0.872 0.000 1.039 166 R CA -0.145 55.479 56.100 -0.792 0.000 0.909 166 R CB 1.334 31.469 30.300 -0.274 0.000 1.195 166 R HN 0.809 nan 8.270 nan 0.000 0.438 167 A N 1.613 124.042 122.820 -0.652 0.000 1.978 167 A HA -0.070 4.250 4.320 -0.001 0.000 0.220 167 A C 0.529 178.104 177.584 -0.015 0.000 1.170 167 A CA 1.475 53.373 52.037 -0.231 0.000 0.636 167 A CB 0.063 19.025 19.000 -0.064 0.000 0.810 167 A HN 0.548 nan 8.150 nan 0.000 0.448 168 T N 0.596 115.099 114.554 -0.085 0.000 3.150 168 T HA 0.392 4.741 4.350 -0.001 0.000 0.383 168 T C -2.347 172.350 174.700 -0.005 0.000 1.313 168 T CA -0.828 61.243 62.100 -0.049 0.000 1.235 168 T CB 1.726 70.522 68.868 -0.121 0.000 1.088 168 T HN 0.251 nan 8.240 nan 0.000 0.556 169 P HA 0.142 nan 4.420 nan 0.000 0.245 169 P C -0.176 177.284 177.300 0.267 0.000 1.212 169 P CA 0.083 63.239 63.100 0.093 0.000 0.774 169 P CB -0.176 31.456 31.700 -0.114 0.000 0.999 170 F N -1.385 118.673 119.950 0.180 0.000 2.643 170 F HA 0.709 5.236 4.527 -0.000 0.000 0.314 170 F C -1.165 174.741 175.800 0.175 0.000 1.096 170 F CA -2.229 55.888 58.000 0.194 0.000 0.953 170 F CB 0.872 39.973 39.000 0.168 0.000 1.345 170 F HN -0.312 nan 8.300 nan 0.000 0.468 171 I N 0.956 121.633 120.570 0.178 0.000 2.785 171 I HA 0.434 4.604 4.170 -0.001 0.000 0.302 171 I C -1.253 174.918 176.117 0.090 0.000 1.069 171 I CA -0.728 60.434 61.300 -0.231 0.000 1.045 171 I CB 2.162 39.922 38.000 -0.399 0.000 1.236 171 I HN 0.942 nan 8.210 nan 0.000 0.429 172 E N 5.606 125.750 120.200 -0.092 0.000 2.175 172 E HA 0.405 4.754 4.350 -0.001 0.000 0.278 172 E C -1.775 174.743 176.600 -0.137 0.000 0.969 172 E CA -0.630 55.623 56.400 -0.245 0.000 0.796 172 E CB 1.318 30.970 29.700 -0.080 0.000 1.104 172 E HN 0.626 nan 8.360 nan 0.000 0.395 173 c N 4.362 122.869 118.600 -0.155 0.000 2.319 173 c HA 0.358 4.927 4.570 -0.001 0.000 0.323 173 c C 0.258 174.305 174.090 -0.072 0.000 1.277 173 c CA -1.004 55.321 56.329 -0.008 0.000 1.517 173 c CB 0.330 42.937 42.510 0.161 0.000 2.206 173 c HN 0.724 nan 8.230 nan 0.000 0.486 174 N N 2.314 120.993 118.700 -0.034 0.000 3.091 174 N HA 0.149 4.888 4.740 -0.001 0.000 0.301 174 N C 1.294 176.757 175.510 -0.078 0.000 1.325 174 N CA 0.775 53.796 53.050 -0.049 0.000 1.143 174 N CB 0.329 38.815 38.487 -0.003 0.000 1.450 174 N HN 1.075 nan 8.380 nan 0.000 0.542 175 G N 2.307 111.041 108.800 -0.110 0.000 2.699 175 G HA2 -0.488 3.472 3.960 -0.001 0.000 0.351 175 G HA3 -0.488 3.472 3.960 -0.001 0.000 0.351 175 G C 1.187 175.972 174.900 -0.190 0.000 1.191 175 G CA 1.222 46.212 45.100 -0.184 0.000 0.953 175 G HN 0.511 nan 8.290 nan 0.000 0.557 176 A N -0.120 122.581 122.820 -0.198 0.000 2.070 176 A HA 0.090 4.409 4.320 -0.001 0.000 0.220 176 A C 2.306 179.819 177.584 -0.118 0.000 1.159 176 A CA 2.354 54.280 52.037 -0.185 0.000 0.656 176 A CB -0.395 18.500 19.000 -0.175 0.000 0.800 176 A HN 0.773 nan 8.150 nan 0.000 0.453 177 R N -0.735 119.711 120.500 -0.090 0.000 2.189 177 R HA 0.075 4.414 4.340 -0.001 0.000 0.218 177 R C 1.333 177.601 176.300 -0.053 0.000 1.074 177 R CA 1.091 57.154 56.100 -0.060 0.000 0.991 177 R CB -0.387 29.888 30.300 -0.042 0.000 0.883 177 R HN 0.729 nan 8.270 nan 0.000 0.457 178 G N 0.339 109.104 108.800 -0.058 0.000 2.160 178 G HA2 -0.300 3.659 3.960 -0.001 0.000 0.251 178 G HA3 -0.300 3.659 3.960 -0.001 0.000 0.251 178 G C 0.006 174.894 174.900 -0.020 0.000 1.008 178 G CA 0.733 45.811 45.100 -0.037 0.000 0.724 178 G HN 0.600 nan 8.290 nan 0.000 0.514 179 T N -3.155 111.385 114.554 -0.023 0.000 2.906 179 T HA 0.730 5.080 4.350 -0.001 0.000 0.295 179 T C -0.077 174.613 174.700 -0.017 0.000 1.075 179 T CA -0.279 61.803 62.100 -0.030 0.000 1.005 179 T CB 2.796 71.635 68.868 -0.049 0.000 1.136 179 T HN 0.755 nan 8.240 nan 0.000 0.498 180 c N 1.151 119.720 118.600 -0.051 0.000 2.779 180 c HA 1.003 5.573 4.570 -0.001 0.000 0.314 180 c C -0.548 173.482 174.090 -0.101 0.000 1.231 180 c CA -0.439 55.854 56.329 -0.060 0.000 1.652 180 c CB 1.194 43.657 42.510 -0.079 0.000 2.198 180 c HN 1.225 nan 8.230 nan 0.000 0.483 181 H N -1.207 117.677 119.070 -0.310 0.000 2.950 181 H HA 0.450 5.005 4.556 -0.001 0.000 0.307 181 H C -2.153 172.837 175.328 -0.564 0.000 1.403 181 H CA -0.635 55.134 56.048 -0.465 0.000 1.145 181 H CB 0.679 30.105 29.762 -0.561 0.000 1.844 181 H HN 0.625 nan 8.280 nan 0.000 0.515 182 Y N 1.917 121.601 120.300 -1.027 0.000 2.342 182 Y HA 0.387 4.936 4.550 -0.001 0.000 0.338 182 Y C -0.698 174.623 175.900 -0.967 0.000 0.965 182 Y CA -0.320 57.345 58.100 -0.725 0.000 1.159 182 Y CB 0.791 38.959 38.460 -0.486 0.000 1.157 182 Y HN 0.388 nan 8.280 nan 0.000 0.486 183 Y N 0.274 120.472 120.300 -0.169 0.000 2.496 183 Y HA 0.467 5.017 4.550 -0.001 0.000 0.331 183 Y C 1.119 176.974 175.900 -0.076 0.000 1.140 183 Y CA -0.747 57.291 58.100 -0.104 0.000 1.166 183 Y CB 1.625 40.078 38.460 -0.012 0.000 1.249 183 Y HN 0.699 nan 8.280 nan 0.000 0.479 184 A N 1.161 124.038 122.820 0.095 0.000 2.125 184 A HA -0.196 4.123 4.320 -0.001 0.000 0.219 184 A C 1.466 178.995 177.584 -0.092 0.000 1.156 184 A CA 1.662 53.698 52.037 -0.001 0.000 0.671 184 A CB -0.773 18.236 19.000 0.016 0.000 0.794 184 A HN 0.820 nan 8.150 nan 0.000 0.459 185 N N -0.121 118.543 118.700 -0.060 0.000 2.383 185 N HA 0.014 4.753 4.740 -0.001 0.000 0.192 185 N C -0.179 175.164 175.510 -0.278 0.000 1.141 185 N CA 0.098 53.020 53.050 -0.213 0.000 0.851 185 N CB -0.272 38.179 38.487 -0.061 0.000 0.976 185 N HN 0.326 nan 8.380 nan 0.000 0.465 186 K N 0.669 120.989 120.400 -0.133 0.000 2.339 186 K HA 0.154 4.474 4.320 -0.001 0.000 0.286 186 K C -0.942 175.647 176.600 -0.018 0.000 1.050 186 K CA 0.067 56.370 56.287 0.027 0.000 0.956 186 K CB 0.520 32.980 32.500 -0.067 0.000 0.990 186 K HN 0.194 nan 8.250 nan 0.000 0.475 187 Y N 0.302 120.817 120.300 0.358 0.000 2.462 187 Y HA 0.187 4.737 4.550 -0.001 0.000 0.346 187 Y C 0.175 176.311 175.900 0.393 0.000 0.976 187 Y CA -1.090 57.141 58.100 0.218 0.000 1.044 187 Y CB 2.286 40.780 38.460 0.057 0.000 1.230 187 Y HN 0.583 nan 8.280 nan 0.000 0.455 188 S N 2.081 118.050 115.700 0.449 0.000 2.503 188 S HA 0.747 5.216 4.470 -0.001 0.000 0.301 188 S C -1.335 173.386 174.600 0.201 0.000 1.087 188 S CA -0.669 57.852 58.200 0.534 0.000 1.042 188 S CB 1.149 64.740 63.200 0.651 0.000 1.043 188 S HN 0.383 nan 8.310 nan 0.000 0.489 189 F N 1.103 121.112 119.950 0.098 0.000 2.495 189 F HA 0.715 5.242 4.527 -0.000 0.000 0.327 189 F C -0.791 174.934 175.800 -0.126 0.000 1.103 189 F CA -0.698 57.343 58.000 0.067 0.000 0.949 189 F CB 1.476 40.453 39.000 -0.038 0.000 1.142 189 F HN 0.650 nan 8.300 nan 0.000 0.457 190 W N 3.132 124.646 121.300 0.356 0.000 2.950 190 W HA 0.685 5.345 4.660 -0.000 0.000 0.340 190 W C -1.131 175.511 176.519 0.205 0.000 1.139 190 W CA -0.940 56.600 57.345 0.326 0.000 1.188 190 W CB 0.951 30.648 29.460 0.395 0.000 1.426 190 W HN 0.209 nan 8.180 nan 0.000 0.531 191 L N 2.454 123.898 121.223 0.369 0.000 2.461 191 L HA 0.262 4.602 4.340 -0.001 0.000 0.272 191 L C 1.151 178.165 176.870 0.240 0.000 1.197 191 L CA 0.115 55.082 54.840 0.212 0.000 0.836 191 L CB 0.297 42.424 42.059 0.113 0.000 1.105 191 L HN 0.566 nan 8.230 nan 0.000 0.477 192 T N -1.648 113.002 114.554 0.159 0.000 2.881 192 T HA 0.410 4.760 4.350 -0.001 0.000 0.278 192 T C 0.107 174.865 174.700 0.096 0.000 0.982 192 T CA -0.814 61.367 62.100 0.134 0.000 0.989 192 T CB 1.367 70.295 68.868 0.101 0.000 1.058 192 T HN 0.657 nan 8.240 nan 0.000 0.529 193 T N -0.586 114.010 114.554 0.071 0.000 2.837 193 T HA 0.655 5.004 4.350 -0.001 0.000 0.285 193 T C -0.251 174.460 174.700 0.017 0.000 0.984 193 T CA -0.890 61.227 62.100 0.029 0.000 1.049 193 T CB 0.097 68.953 68.868 -0.020 0.000 0.947 193 T HN 0.605 nan 8.240 nan 0.000 0.472 194 I N 4.451 125.026 120.570 0.008 0.000 2.436 194 I HA 0.296 4.466 4.170 -0.001 0.000 0.289 194 I C -1.733 174.382 176.117 -0.003 0.000 1.010 194 I CA -2.776 58.525 61.300 0.002 0.000 1.098 194 I CB 2.612 40.609 38.000 -0.004 0.000 1.266 194 I HN 0.452 nan 8.210 nan 0.000 0.434 195 P HA -0.090 nan 4.420 nan 0.000 0.214 195 P C -0.145 177.160 177.300 0.007 0.000 1.162 195 P CA 0.997 64.095 63.100 -0.004 0.000 0.879 195 P CB 0.160 31.859 31.700 -0.002 0.000 0.786 196 E N -0.531 119.678 120.200 0.016 0.000 2.459 196 E HA -0.108 4.241 4.350 -0.001 0.000 0.264 196 E C 1.259 177.880 176.600 0.034 0.000 1.055 196 E CA 0.318 56.737 56.400 0.033 0.000 0.957 196 E CB 0.030 29.760 29.700 0.049 0.000 0.952 196 E HN 0.015 nan 8.360 nan 0.000 0.448 197 Q N 1.345 121.170 119.800 0.043 0.000 2.084 197 Q HA -0.142 4.198 4.340 -0.001 0.000 0.202 197 Q C 1.204 177.235 176.000 0.050 0.000 0.978 197 Q CA 2.142 57.969 55.803 0.040 0.000 0.844 197 Q CB 0.142 28.902 28.738 0.037 0.000 0.898 197 Q HN 0.569 nan 8.270 nan 0.000 0.426 198 S N -3.285 112.463 115.700 0.081 0.000 2.483 198 S HA 0.217 4.687 4.470 -0.001 0.000 0.280 198 S C -0.268 174.429 174.600 0.162 0.000 1.059 198 S CA -0.688 57.571 58.200 0.099 0.000 1.359 198 S CB -0.027 63.233 63.200 0.099 0.000 1.171 198 S HN 0.139 nan 8.310 nan 0.000 0.625 199 F N 2.619 122.571 119.950 0.003 0.000 2.536 199 F HA 0.649 5.175 4.527 -0.001 0.000 0.322 199 F C -0.735 175.068 175.800 0.005 0.000 1.144 199 F CA -0.387 57.615 58.000 0.003 0.000 0.924 199 F CB 2.144 41.145 39.000 0.001 0.000 1.181 199 F HN 0.232 nan 8.300 nan 0.000 0.438 200 Q N 4.335 123.905 119.800 -0.384 0.000 2.394 200 Q HA 0.373 4.712 4.340 -0.001 0.000 0.261 200 Q C 0.103 175.896 176.000 -0.344 0.000 1.023 200 Q CA -0.269 55.407 55.803 -0.212 0.000 0.720 200 Q CB 1.555 30.210 28.738 -0.137 0.000 1.241 200 Q HN 0.970 nan 8.270 nan 0.000 0.483 201 G N 2.040 110.768 108.800 -0.120 0.000 2.603 201 G HA2 0.016 3.976 3.960 -0.001 0.000 0.214 201 G HA3 0.016 3.976 3.960 -0.001 0.000 0.214 201 G C 0.230 175.122 174.900 -0.013 0.000 1.140 201 G CA 0.403 45.481 45.100 -0.036 0.000 0.800 201 G HN 0.527 nan 8.290 nan 0.000 0.533 202 T N 2.282 116.833 114.554 -0.005 0.000 3.133 202 T HA 0.421 4.770 4.350 -0.001 0.000 0.368 202 T C -2.672 172.025 174.700 -0.006 0.000 1.190 202 T CA -0.851 61.249 62.100 0.000 0.000 1.282 202 T CB 2.029 70.908 68.868 0.019 0.000 1.042 202 T HN -0.064 nan 8.240 nan 0.000 0.536 203 P HA 0.210 nan 4.420 nan 0.000 0.265 203 P C -0.341 176.960 177.300 0.002 0.000 1.187 203 P CA -0.153 62.942 63.100 -0.009 0.000 0.766 203 P CB 0.508 32.200 31.700 -0.013 0.000 0.820 204 S N 1.898 117.603 115.700 0.009 0.000 2.423 204 S HA 0.575 5.044 4.470 -0.001 0.000 0.317 204 S C 0.080 174.685 174.600 0.009 0.000 1.065 204 S CA -0.676 57.530 58.200 0.011 0.000 1.111 204 S CB -0.296 62.914 63.200 0.016 0.000 0.968 204 S HN 0.611 nan 8.310 nan 0.000 0.474 205 A N 3.993 126.815 122.820 0.004 0.000 2.586 205 A HA 0.370 4.690 4.320 -0.001 0.000 0.231 205 A C 0.233 177.812 177.584 -0.008 0.000 1.055 205 A CA 0.351 52.387 52.037 -0.002 0.000 0.756 205 A CB 0.065 19.063 19.000 -0.003 0.000 0.988 205 A HN 0.840 nan 8.150 nan 0.000 0.509 206 D N -1.033 119.354 120.400 -0.021 0.000 2.706 206 D HA 0.483 5.122 4.640 -0.001 0.000 0.227 206 D C -1.313 174.948 176.300 -0.064 0.000 1.233 206 D CA -0.074 53.901 54.000 -0.042 0.000 0.768 206 D CB 1.498 42.267 40.800 -0.052 0.000 1.490 206 D HN 0.389 nan 8.370 nan 0.000 0.458 207 T N 2.546 117.058 114.554 -0.071 0.000 2.786 207 T HA 0.588 4.937 4.350 -0.001 0.000 0.283 207 T C -0.376 174.259 174.700 -0.109 0.000 0.992 207 T CA -0.498 61.558 62.100 -0.073 0.000 0.954 207 T CB 0.569 69.411 68.868 -0.043 0.000 0.934 207 T HN 0.173 nan 8.240 nan 0.000 0.440 208 L N 3.767 124.910 121.223 -0.134 0.000 2.313 208 L HA 0.559 4.898 4.340 -0.001 0.000 0.283 208 L C 0.289 177.099 176.870 -0.100 0.000 1.013 208 L CA -0.960 53.777 54.840 -0.171 0.000 0.816 208 L CB 1.364 43.250 42.059 -0.287 0.000 1.236 208 L HN 0.372 nan 8.230 nan 0.000 0.419 209 K N 1.784 122.137 120.400 -0.079 0.000 2.106 209 K HA 0.682 5.001 4.320 -0.001 0.000 0.246 209 K C -0.031 176.543 176.600 -0.043 0.000 0.987 209 K CA -0.895 55.364 56.287 -0.047 0.000 0.904 209 K CB 1.489 33.968 32.500 -0.034 0.000 1.071 209 K HN 0.649 nan 8.250 nan 0.000 0.453 210 A N 0.741 123.545 122.820 -0.027 0.000 2.591 210 A HA 0.252 4.571 4.320 -0.001 0.000 0.244 210 A C 1.207 178.775 177.584 -0.027 0.000 1.031 210 A CA 1.360 53.384 52.037 -0.022 0.000 0.767 210 A CB -1.128 17.862 19.000 -0.017 0.000 0.942 210 A HN 0.950 nan 8.150 nan 0.000 0.514 211 G N 0.851 109.631 108.800 -0.032 0.000 2.313 211 G HA2 -0.162 3.797 3.960 -0.001 0.000 0.215 211 G HA3 -0.162 3.797 3.960 -0.001 0.000 0.215 211 G C 0.292 175.175 174.900 -0.029 0.000 1.023 211 G CA 0.164 45.247 45.100 -0.028 0.000 0.626 211 G HN 1.014 nan 8.290 nan 0.000 0.503 212 L N 1.385 122.587 121.223 -0.035 0.000 3.202 212 L HA 0.548 4.888 4.340 -0.001 0.000 0.278 212 L C 1.918 178.774 176.870 -0.024 0.000 1.268 212 L CA 0.068 54.904 54.840 -0.006 0.000 1.034 212 L CB -0.462 41.595 42.059 -0.002 0.000 1.407 212 L HN 0.381 nan 8.230 nan 0.000 0.581 213 I N -0.483 120.027 120.570 -0.100 0.000 2.499 213 I HA -0.072 4.098 4.170 -0.001 0.000 0.243 213 I C 2.378 178.323 176.117 -0.286 0.000 1.085 213 I CA 0.380 61.556 61.300 -0.206 0.000 1.422 213 I CB 0.018 37.858 38.000 -0.266 0.000 1.165 213 I HN 0.225 nan 8.210 nan 0.000 0.440 214 R N 0.777 121.036 120.500 -0.403 0.000 2.154 214 R HA -0.187 4.153 4.340 -0.001 0.000 0.248 214 R C 2.099 178.320 176.300 -0.131 0.000 1.155 214 R CA 2.087 57.934 56.100 -0.421 0.000 0.979 214 R CB -0.709 29.421 30.300 -0.283 0.000 0.869 214 R HN 0.525 nan 8.270 nan 0.000 0.452 215 T N -3.037 111.488 114.554 -0.049 0.000 3.163 215 T HA -0.045 4.305 4.350 -0.001 0.000 0.260 215 T C 0.779 175.350 174.700 -0.215 0.000 1.156 215 T CA 0.922 62.967 62.100 -0.093 0.000 1.072 215 T CB -0.110 68.686 68.868 -0.120 0.000 0.937 215 T HN 0.362 nan 8.240 nan 0.000 0.528 216 H N -0.214 118.789 119.070 -0.112 0.000 2.672 216 H HA 0.436 4.992 4.556 -0.001 0.000 0.277 216 H C -0.059 175.233 175.328 -0.059 0.000 1.074 216 H CA -0.670 55.332 56.048 -0.076 0.000 1.173 216 H CB 0.367 30.081 29.762 -0.080 0.000 1.558 216 H HN 0.307 nan 8.280 nan 0.000 0.539 217 I N 1.001 121.572 120.570 0.002 0.000 2.336 217 I HA 0.124 4.294 4.170 -0.001 0.000 0.292 217 I C 0.751 176.968 176.117 0.166 0.000 0.991 217 I CA -0.517 60.819 61.300 0.060 0.000 1.227 217 I CB 1.334 39.254 38.000 -0.134 0.000 1.366 217 I HN 0.077 nan 8.210 nan 0.000 0.466 218 S N 6.950 122.778 115.700 0.213 0.000 2.558 218 S HA 0.156 4.625 4.470 -0.001 0.000 0.288 218 S C 0.264 174.983 174.600 0.199 0.000 1.318 218 S CA -0.209 58.103 58.200 0.188 0.000 1.056 218 S CB 0.323 63.651 63.200 0.214 0.000 0.853 218 S HN 0.414 nan 8.310 nan 0.000 0.505 219 R N 1.862 122.410 120.500 0.080 0.000 2.643 219 R HA 0.667 5.007 4.340 -0.001 0.000 0.272 219 R C -0.087 176.220 176.300 0.012 0.000 0.995 219 R CA -0.642 55.438 56.100 -0.032 0.000 1.032 219 R CB 0.356 30.573 30.300 -0.139 0.000 1.126 219 R HN 0.881 nan 8.270 nan 0.000 0.505 220 c N -1.300 117.268 118.600 -0.054 0.000 3.241 220 c HA 0.677 5.247 4.570 -0.001 0.000 0.312 220 c C -0.894 173.101 174.090 -0.159 0.000 1.350 220 c CA -0.902 55.330 56.329 -0.162 0.000 1.415 220 c CB 2.203 44.564 42.510 -0.248 0.000 1.770 220 c HN 0.687 nan 8.230 nan 0.000 0.466 221 Q N 0.516 120.172 119.800 -0.240 0.000 2.359 221 Q HA 0.666 5.006 4.340 -0.001 0.000 0.274 221 Q C -1.572 174.218 176.000 -0.351 0.000 1.074 221 Q CA -0.568 55.095 55.803 -0.234 0.000 0.810 221 Q CB 2.891 31.521 28.738 -0.181 0.000 1.342 221 Q HN 0.707 nan 8.270 nan 0.000 0.427 222 V N 2.097 121.692 119.914 -0.532 0.000 2.394 222 V HA 0.430 4.549 4.120 -0.001 0.000 0.282 222 V C -0.429 175.422 176.094 -0.404 0.000 1.031 222 V CA -0.337 61.570 62.300 -0.655 0.000 0.881 222 V CB 1.147 32.089 31.823 -1.469 0.000 0.982 222 V HN 0.852 nan 8.190 nan 0.000 0.451 223 c N 5.527 124.007 118.600 -0.199 0.000 2.614 223 c HA 0.779 5.349 4.570 -0.001 0.000 0.320 223 c C -0.091 174.129 174.090 0.217 0.000 1.200 223 c CA -0.907 55.437 56.329 0.024 0.000 1.700 223 c CB 1.493 44.056 42.510 0.089 0.000 2.275 223 c HN 0.913 nan 8.230 nan 0.000 0.492 224 M N 2.034 121.751 119.600 0.194 0.000 2.327 224 M HA 0.395 4.874 4.480 -0.001 0.000 0.298 224 M C -0.515 175.632 176.300 -0.255 0.000 1.065 224 M CA -0.356 54.944 55.300 0.001 0.000 0.916 224 M CB 1.356 33.910 32.600 -0.076 0.000 1.630 224 M HN 0.808 nan 8.290 nan 0.000 0.442 225 K N 4.140 123.984 120.400 -0.926 0.000 2.524 225 K HA 0.118 4.438 4.320 -0.001 0.000 0.279 225 K C -0.591 175.695 176.600 -0.523 0.000 0.993 225 K CA 1.095 56.663 56.287 -1.199 0.000 1.030 225 K CB 0.246 31.911 32.500 -1.391 0.000 0.891 225 K HN 0.938 nan 8.250 nan 0.000 0.488 226 N N 0.000 118.476 118.700 -0.373 0.000 1.763 226 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 226 N CA 0.000 52.940 53.050 -0.183 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